From chemistry-request@ccl.net Tue May 20 12:38:41 2003 Received: from antivirus2.its.rochester.edu (antivirus2.its.rochester.edu [128.151.57.53]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4KGcfbc019183 for ; Tue, 20 May 2003 12:38:41 -0400 Received: from antivirus2.its.rochester.edu (localhost [127.0.0.1]) by antivirus2.its.rochester.edu (8.12.9/8.12.4) with ESMTP id h4KGcd3C025242 for ; Tue, 20 May 2003 12:38:39 -0400 (EDT) Received: from mail.rochester.edu (mail1.ats.rochester.edu [128.151.224.31]) by antivirus2.its.rochester.edu (8.12.9/8.12.4) with SMTP id h4KGcdit025237; Tue, 20 May 2003 12:38:39 -0400 (EDT) Received: from frenkel.chem.rochester.edu (frenkel.chem.rochester.edu [128.151.195.84]) by mail.rochester.edu (8.12.9/8.12.1) with ESMTP id h4KGccDV003051; Tue, 20 May 2003 12:38:38 -0400 (EDT) Content-Type: text/plain; charset="iso-8859-1" From: wei Reply-To: weiz*at*mail.rochester.edu Organization: university of rochester To: Martijn Zwijnenburg Subject: Re: CCL:? in G98 output Date: Tue, 20 May 2003 12:39:07 -0400 User-Agent: KMail/1.4.1 References: <3ECA6866.13797.58EA5EF@localhost> In-Reply-To: <3ECA6866.13797.58EA5EF@localhost> MIME-Version: 1.0 Message-Id: <200305201238.43508.weiz*at*mail.rochester.edu> Cc: chemistry*at*ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h4KGcfbc019184 Dear Mr. Zwijnenburg: I am also doing a QST2 searching for the transition state for azobenzene molecule, however my searching have taken 5 days already and there is no signal that it will stop soon I used the B3LYP/6-311G(d) method. can you tell me what did you use and how fast is your calculation? following is my command line: ************************* #P B3LYP/6-311G(d) Opt=QST2 ********************************* wei zhuang On Tuesday 20 May 2003 11:39 am, you wrote: > Hi, > > I'm trying to find the transition state for a molecule in G98 using > the QST2 keyword. The transition state search in principle runs fine > and a stationary point is found, however, for this point some values > in the output are not (or at least not completely) a number but > rather a collection of question marks (see below). Does somebody know > what might be the problem here? > Furthermore, does QST2 search for a first-order transition state or > rather for any n-order transition state? > > Thanx in advance, > > Martijn > > > Part of the G98 output: > SCF Done: E(RB+HF-LYP) = -1320.15854295 A.U. after 12 cycles > Convg = 0.6129D-08 -V/T = 2.0021 > S**2 = 0.0000 > KE= 1.317421835399D+03 PE=-4.500952431911D+03 EE= 1.181244953298D+03 > Leave Link 502 at Fri May 16 14:56:10 2003, MaxMem= 6291456 cpu: > 1553.3 > (Enter /opt/g98/g98/l701.exe) > Compute integral first derivatives. > ... and contract with generalized density number 0. > Leave Link 701 at Fri May 16 14:56:11 2003, MaxMem= 6291456 cpu: > 0.9 > (Enter /opt/g98/g98/l702.exe) > L702 exits ... SP integral derivatives will be done elsewhere. > Leave Link 702 at Fri May 16 14:56:12 2003, MaxMem= 6291456 cpu: > 0.0 > (Enter /opt/g98/g98/l703.exe) > Compute integral first derivatives. > Integral derivatives from FoFDir, PRISM(SPDF). > 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. > Leave Link 703 at Fri May 16 15:04:56 2003, MaxMem= 6291456 cpu: > 524.0 > (Enter /opt/g98/g98/l716.exe) > ------------------------------------------------------------------- > Center Atomic Forces (Hartrees/Bohr) > Number Number X Y Z > ------------------------------------------------------------------- > 1 8 -0.001355822 -0.001942692 -0.001067664 > 2 14 0.003434706 -0.000108440 -0.001372502 > 3 8 0.001473467 0.005124041 -0.003343005 > 4 8 0.000490688 0.002196607 -0.003635757 > 5 14 -0.006355809 -0.006217662 0.016178221 > 6 8 -0.003548090 0.002374738 -0.004764821 > 7 8 0.010380531 -0.001965613 -0.004934520 > 8 14 -0.004661817 0.000760600 0.003815962 > 9 8 0.000142147 -0.000221579 -0.000875914 > ------------------------------------------------------------------- > Cartesian Forces: Max 0.016178221 RMS 0.004844746 > Leave Link 716 at Fri May 16 15:04:56 2003, MaxMem= 6291456 cpu: > 0.0 > (Enter /opt/g98/g98/l103.exe) > > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGr > ad > Berny optimization. > Internal Forces: Max 0.000000000 RMS ??????????????? > Search for a saddle point. > Step number 32 out of a maximum of 65 > All quantities printed in internal units (Hartrees-Bohrs-Radians) > Update second derivatives using information from points 32 > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvalues --- > ?????????????????????????????????????????????????? > Eigenvectors required to have negative eigenvalues: > R1 R2 R3 R4 R5 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > R6 R7 R8 R9 R10 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > R11 A1 A2 A3 A4 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > A5 A6 A7 A8 A9 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > A10 A11 A12 A13 A14 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > A15 A16 A17 A18 A19 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > D1 D2 D3 D4 D5 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > D6 D7 D8 D9 D10 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > D11 D12 D13 D14 D15 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > D16 D17 D18 D19 D20 > 1 0.00000 0.00000 0.00000 0.00000 > 0.00000 > D21 D22 D23 D24 D25 > 1 0.00000 0.00000 0.00000 0.00000 > 1.00000 > QST in optimization variable space. > Tangent TS vect // Eig F Eigenval > 1 R1 ?????????? 0.00000???????????????????? > 2 R2 ?????????? 0.00000???????????????????? > 3 R3 ?????????? 0.00000???????????????????? > 4 R4 ?????????? 0.00000???????????????????? > 5 R5 ?????????? 0.00000???????????????????? > 6 R6 ?????????? 0.00000???????????????????? > 7 R7 ?????????? 0.00000???????????????????? > 8 R8 ?????????? 0.00000???????????????????? > 9 R9 ?????????? 0.00000???????????????????? > 10 R10 ?????????? 0.00000???????????????????? > 11 R11 ?????????? 0.00000???????????????????? > 12 A1 ?????????? 0.00000???????????????????? > 13 A2 ?????????? 0.00000???????????????????? > 14 A3 ?????????? 0.00000???????????????????? > 15 A4 ?????????? 0.00000???????????????????? > 16 A5 ?????????? 0.00000???????????????????? > 17 A6 ?????????? 0.00000???????????????????? > 18 A7 ?????????? 0.00000???????????????????? > 19 A8 ?????????? 0.00000???????????????????? > 20 A9 ?????????? 0.00000???????????????????? > 21 A10 ?????????? 0.00000???????????????????? > 22 A11 ?????????? 0.00000???????????????????? > 23 A12 ?????????? 0.00000???????????????????? > 24 A13 ?????????? 0.00000???????????????????? > 25 A14 ?????????? 0.00000???????????????????? > 26 A15 ?????????? 0.00000???????????????????? > 27 A16 ?????????? 0.00000???????????????????? > 28 A17 ?????????? 0.00000???????????????????? > 29 A18 ?????????? 0.00000???????????????????? > 30 A19 ?????????? 0.00000???????????????????? > 31 D1 ?????????? 0.00000???????????????????? > 32 D2 ?????????? 0.00000???????????????????? > 33 D3 ?????????? 0.00000???????????????????? > 34 D4 ?????????? 0.00000???????????????????? > 35 D5 ?????????? 0.00000???????????????????? > 36 D6 ?????????? 0.00000???????????????????? > 37 D7 ?????????? 0.00000???????????????????? > 38 D8 ?????????? 0.00000???????????????????? > 39 D9 ?????????? 0.00000???????????????????? > 40 D10 ?????????? 0.00000???????????????????? > 41 D11 ?????????? 0.00000???????????????????? > 42 D12 ?????????? 0.00000???????????????????? > 43 D13 ?????????? 0.00000???????????????????? > 44 D14 ?????????? 0.00000???????????????????? > 45 D15 ?????????? 0.00000???????????????????? > 46 D16 ?????????? 0.00000???????????????????? > 47 D17 ?????????? 0.00000???????????????????? > 48 D18 ?????????? 0.00000???????????????????? > 49 D19 ?????????? 0.00000???????????????????? > 50 D20 ?????????? 0.00000???????????????????? > 51 D21 ?????????? 0.00000???????????????????? > 52 D22 ?????????? 0.00000???????????????????? > 53 D23 ?????????? 0.00000???????????????????? > 54 D24 ?????????? 0.00000???????????????????? > 55 D25 ?????????? 1.00000???????????????????? > RFO step: Lambda0=??????????????? Lambda=???????????????. > Linear search not attempted -- option 19 set. > Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)=???????????? > Variable Old X -DE/DX Delta X Delta X Delta X New > X > (Linear) (Quad) (Total) > R1 2.86671?????????? 0.00000?????????? 0.00000 > 2.86671 > R2 3.21056?????????? 0.00000?????????? 0.00000 > 3.21056 > R3 3.08635?????????? 0.00000?????????? 0.00000 > 3.08635 > R4 5.95442?????????? 0.00000?????????? 0.00000 > 5.95442 > R5 3.34526?????????? 0.00000?????????? 0.00000 > 3.34526 > R6 2.87603?????????? 0.00000?????????? 0.00000 > 2.87603 > R7 4.02588?????????? 0.00000?????????? 0.00000 > 4.02588 > R8 2.90355?????????? 0.00000?????????? 0.00000 > 2.90355 > R9 2.85592?????????? 0.00000?????????? 0.00000 > 2.85592 > R10 3.21964?????????? 0.00000?????????? 0.00000 > 3.21964 > R11 7.66083?????????? 0.00000?????????? 0.00000 > 7.66083 > A1 2.27420?????????? 0.00000?????????? 0.00000 > 2.27420 > A2 2.46620?????????? 0.00000?????????? 0.00000 > 2.46620 > A3 1.54001?????????? 0.00000?????????? 0.00000 > 1.54001 > A4 3.14159?????????? 0.00000?????????? 0.00000 > 3.14159 > A5 1.63475?????????? 0.00000?????????? 0.00000 > 1.63475 > A6 1.93792?????????? 0.00000?????????? 0.00000 > 1.93792 > A7 2.84501?????????? 0.00000?????????? 0.00000 > 2.84501 > A8 1.49111?????????? 0.00000?????????? 0.00000 > 1.49111 > A9 2.49479?????????? 0.00000?????????? 0.00000 > 2.49479 > A10 0.88765?????????? 0.00000?????????? 0.00000 > 0.88765 > A11 2.28968?????????? 0.00000?????????? 0.00000 > 2.28968 > A12 3.10463?????????? 0.00000?????????? 0.00000 > 3.10463 > A13 1.63673?????????? 0.00000?????????? 0.00000 > 1.63673 > A14 1.46225?????????? 0.00000?????????? 0.00000 > 1.46225 > A15 2.88036?????????? 0.00000?????????? 0.00000 > 2.88036 > A16 1.39575?????????? 0.00000?????????? 0.00000 > 1.39575 > A17 1.00387?????????? 0.00000?????????? 0.00000 > 1.00387 > A18 0.01354?????????? 0.00000?????????? 0.00000 > 0.01354 > A19 3.09954?????????? 0.00000?????????? 0.00000 > 3.09954 > D1 -1.61048?????????? 0.00000?????????? 0.00000 - > 1.61048 > D2 1.46364?????????? 0.00000?????????? 0.00000 > 1.46364 > D3 2.96215?????????? 0.00000?????????? 0.00000 > 2.96215 > D4 -0.09711?????????? 0.00000?????????? 0.00000 - > 0.09711 > D5 -1.35135?????????? 0.00000?????????? 0.00000 - > 1.35135 > D6 1.77793?????????? 0.00000?????????? 0.00000 > 1.77793 > D7 -3.00589?????????? 0.00000?????????? 0.00000 - > 3.00589 > D8 0.39497?????????? 0.00000?????????? 0.00000 > 0.39497 > D9 -0.27861?????????? 0.00000?????????? 0.00000 - > 0.27861 > D10 3.10540?????????? 0.00000?????????? 0.00000 > 3.10540 > D11 -0.01505?????????? 0.00000?????????? 0.00000 - > 0.01505 > D12 -2.90325?????????? 0.00000?????????? 0.00000 - > 2.90325 > D13 -2.97320?????????? 0.00000?????????? 0.00000 - > 2.97320 > D14 0.10092?????????? 0.00000?????????? 0.00000 > 0.10092 > D15 -0.09359?????????? 0.00000?????????? 0.00000 - > 0.09359 > D16 2.90901?????????? 0.00000?????????? 0.00000 > 2.90901 > D17 3.13514?????????? 0.00000?????????? 0.00000 > 3.13514 > D18 0.09736?????????? 0.00000?????????? 0.00000 > 0.09736 > D19 0.21353?????????? 0.00000?????????? 0.00000 > 0.21353 > D20 -3.07616?????????? 0.00000?????????? 0.00000 - > 3.07616 > D21 -0.00980?????????? 0.00000?????????? 0.00000 - > 0.00980 > D22 0.02193?????????? 0.00000?????????? 0.00000 > 0.02193 > D23 1.55440?????????? 0.00000?????????? 0.00000 > 1.55440 > D24 -2.61785?????????? 0.00000?????????? 0.00000 - > 2.61785 > D25 -1.55304?????????? 0.00000?????????? 0.00000 - > 1.55304 > Item Value Threshold Converged? > Maximum Force 0.000000 0.000450 YES > RMS Force ???????? 0.000300 YES > Maximum Displacement 0.000000 0.001800 YES > RMS Displacement 0.000000 0.001200 YES > Predicted change in Energy= 0.000000D+00 > Optimization completed. > -- Stationary point found----------------------------------------- > -------------------------------- > Martijn Zwijnenburg > Lab. of Applied Organic Chemistry and Catalysis > Delft University of Technology > Julianalaan 136 > 2628 BL Delft > The Netherlands > Tel: 0031-(0)152782691 > Fax: 0031-(0)152784700 > e-mail: M.A.Zwijnenburg*at*tnw.tudelft.nl > web page: http://come.to/tock > > > -= This is automatically added to each message by mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line and send your message to: CHEMISTRY*at*ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST*at*ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jkl*at*ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+