From chemistry-request@ccl.net Tue May 20 08:09:03 2003 Received: from mbox1.unict.it (mbox1.unict.it [151.97.1.7]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4KC91o8006831 for ; Tue, 20 May 2003 08:09:02 -0400 Received: from mille3 ([151.97.236.192]) by mbox1.unict.it (8.11.0/8.11.0) with SMTP id h4KB8aM07733 for ; Tue, 20 May 2003 13:08:36 +0200 Message-ID: <001e01c31ebf$bb021ad0$c0ec6197@mille3> From: "Andrea Alparone" To: Subject: G98 energies with more significant digits Date: Tue, 20 May 2003 13:05:31 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_001B_01C31ED0.7E740770" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 This is a multi-part message in MIME format. ------=_NextPart_000_001B_01C31ED0.7E740770 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi CCLers. Does anyone know if there is a G98 instruction to obtain SCF, MPn and = CCSD(T) energies with more significant digits ? Thanks in advance. Andrea ------=_NextPart_000_001B_01C31ED0.7E740770 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi CCLers.

Does anyone know if there is a G98 = instruction to=20 obtain SCF, MPn and CCSD(T) energies with more significant digits = ?

Thanks in advance.

Andrea

------=_NextPart_000_001B_01C31ED0.7E740770-- From chemistry-request@ccl.net Tue May 20 11:44:00 2003 Received: from ns2.tudelft.nl (ns2.tudelft.nl [130.161.180.65]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4KFhxbc015199 for ; Tue, 20 May 2003 11:44:00 -0400 Received: from CONVERSION-DAEMON.mailhost1.tudelft.nl by mailhost1.tudelft.nl (PMDF V6.1-1 #40924) id <0HF600D01ZK5T3$at$mailhost1.tudelft.nl> for chemistry$at$ccl.net; Tue, 20 May 2003 17:43:58 +0200 (MEST) Received: from mail.dct.tudelft.nl (mail.dct.tudelft.nl [130.161.196.201]) by mailhost1.tudelft.nl (PMDF V6.1-1 #40924) with ESMTP id <0HF6009QVZII6U$at$mailhost1.tudelft.nl> for chemistry$at$ccl.net; Tue, 20 May 2003 17:39:54 +0200 (MEST) Received: from TNW-DCT1/SpoolDir by mail.dct.tudelft.nl (Mercury 1.48); Tue, 20 May 2003 17:39:54 +0200 Received: from SpoolDir by TNW-DCT1 (Mercury 1.48); Tue, 20 May 2003 17:39:53 +0200 Date: Tue, 20 May 2003 17:39:52 +0200 From: Martijn Zwijnenburg Subject: CCL: ? in G98 output To: chemistry$at$ccl.net Message-id: <3ECA6866.13797.58EA5EF@localhost> Organization: Delft University of Technology (TNW-DCT) MIME-version: 1.0 X-Mailer: Pegasus Mail for Windows (v4.11) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body Priority: normal 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 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) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Tue May 20 12:12:46 2003 Received: from roche.bath.ac.uk (roche.bath.ac.uk [138.38.32.21]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4KGCjbc017315 for ; Tue, 20 May 2003 12:12:46 -0400 Received: from midge.bath.ac.uk ([138.38.32.34] ident=mmdf) by roche.bath.ac.uk with smtp id 19I9jI-0003t1-7z; Tue, 20 May 2003 17:12:44 +0100 Received: from prpcn144 ( prpc-n144.bath.ac.uk [138.38.128.144] ) by bath.ac.uk id aa15371 ; 20 May 2003 17:12 +0100 From: James Robinson To: Martijn Zwijnenburg , chemistry{at}ccl.net Subject: RE: ? in G98 output Date: Tue, 20 May 2003 17:12:54 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" 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 V6.00.2600.0000 Importance: Normal In-Reply-To: <3ECA6866.13797.58EA5EF@localhost> X-Scanner: *19I9jI-0003t1-7z*6vpnw487P7E* Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h4KGCkbc017316 Ask yourself about symmetry. Have you broken symmetry in going from reactants to products? I did experience a similar response when I found that the TS I was searching for had symmetry, whereas the products and reactants didnt have any symmetry, both were C1 point groups. James -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request{at}ccl.net]On Behalf Of Martijn Zwijnenburg Sent: 20 May 2003 16:40 To: chemistry{at}ccl.net Subject: CCL:? in G98 output 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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Tue May 20 13:27:24 2003 Received: from roche.bath.ac.uk (roche.bath.ac.uk [138.38.32.21]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4KHRNbc023288 for ; Tue, 20 May 2003 13:27:24 -0400 Received: from midge.bath.ac.uk ([138.38.32.34] ident=mmdf) by roche.bath.ac.uk with smtp id 19IAtW-00039V-8L; Tue, 20 May 2003 18:27:22 +0100 Received: from prpcn144 ( prpc-n144.bath.ac.uk [138.38.128.144] ) by bath.ac.uk id aa25560 ; 20 May 2003 18:27 +0100 From: James Robinson To: Martijn Zwijnenburg , chemistry:at:ccl.net Subject: RE: ? in G98 output Date: Tue, 20 May 2003 18:27:32 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" 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 V6.00.2600.0000 Importance: Normal In-Reply-To: X-Scanner: *19IAtW-00039V-8L*7cTHRMj/cFU* Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h4KHRObc023293 I too had some QST2 jobs that took many days and seem to be going nowhere.. so I used HF/3-21g* in in a QST2 calc, did a freq calc and restarted with b3lyp and did opt=(ts,noeigentest,READFC,z-matrix) nosymm .. it worked. There is often more than one way to get an answer.. The results were then confirmed with IRC and optimisation. James -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request:at:ccl.net]On Behalf Of James Robinson Sent: 20 May 2003 17:13 To: Martijn Zwijnenburg; chemistry:at:ccl.net Subject: CCL:? in G98 output Ask yourself about symmetry. Have you broken symmetry in going from reactants to products? I did experience a similar response when I found that the TS I was searching for had symmetry, whereas the products and reactants didnt have any symmetry, both were C1 point groups. James -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request:at:ccl.net]On Behalf Of Martijn Zwijnenburg Sent: 20 May 2003 16:40 To: chemistry:at:ccl.net Subject: CCL:? in G98 output 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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Tue May 20 13:23:24 2003 Received: from hotmail.com (bay7-f109.bay7.hotmail.com [64.4.11.109]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4KHNNbc022944 for ; Tue, 20 May 2003 13:23:24 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 20 May 2003 10:23:22 -0700 Received: from 138.73.24.40 by by7fd.bay7.hotmail.msn.com with HTTP; Tue, 20 May 2003 17:23:21 GMT X-Originating-IP: [138.73.24.40] X-Originating-Email: [jdthlr/at/hotmail.com] From: "john thaler" To: chemistry/at/ccl.net Subject: Summary: Rotation Warning message G98 Date: Tue, 20 May 2003 14:23:21 -0300 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 20 May 2003 17:23:22.0129 (UTC) FILETIME=[835D5010:01C31EF4] Thank you to all who replied to this. Here are the two (2)responses I received: -------------------------------------------------------------------------------------------------------------------- these 15 degrees of freedom certainly correspond to pseudo-rotation of OH group (since you are studying a sugar molecule...) The potential energy profil of this rotation looks like a "sinusoode" (sine function). In the harmonic approximation the shape of the potential energy surface is supposed to be a parabola. Hence it is difficult to think that a parabola can simulate a sine function... You can circumvent this problem with the Hindered Rotation keywords in G98. Hope this helps. -- ...Xav Pr. Xavier Assfeld Xavier.Assfeld/at/lctn.uhp-nancy.fr Laboratoire de Chimie thiorique (T) 33 3 83 68 43 74 Universiti Henri Poincari (F) 33 3 83 68 43 71 F-54506 Nancy B.P. 239 http://www.lctn.uhp-nancy.fr ---------------------------------------------------------------------------------------------------------------- I'm not sure about the first message but the second indicates the molecule has 15 vibrational normal modes with small frequencies. These modes (probably torsions) really shouldn't be treated as harmonic oscillators in the thermodynamic analysis that follows the Zero point calculation -- rather they are hindered rotors which have a different and substantially more complicated statistical mechanical contribution to the entropy and specific heat. Should you ignore them? Depends what you are using the calculation for. If all you want is the structure you can completely ignore them. If you want a low to medium quality estimate of the thermodynamics of the molecule or of a reaction involving the molecule I would still ignore them. If you want a very high quality estimate of the thermodynamics you should consider doing something more sophisticated -- but I warn you it is a lot of tedious work to do this "properly". Gaussian does include a hindered rotor facility (FREQ=HINDROT) which I have not used. Check the manual. Rob Waterland DuPont Robert.L.Waterland/at/usa.dupont.com _________________________________________________________________ The new MSN 8: advanced junk mail protection and 2 months FREE* http://join.msn.com/?page=features/junkmail From chemistry-request@ccl.net Tue May 20 17:05:36 2003 Received: from medicor.wustl.edu (medicor.wustl.edu [128.252.223.195]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4KL5Ybc009844 for ; Tue, 20 May 2003 17:05:36 -0400 Subject: CCL: Merz-Kollman radii To: chemistry/at/ccl.net X-Mailer: Lotus Notes Release 5.0.9 November 16, 2001 Message-ID: From: ReichertD/at/mir.wustl.edu Date: Tue, 20 May 2003 16:13:32 -0500 X-MIMETrack: Serialize by Router on Medicor/Washington University(Release 5.0.12 |February 13, 2003) at 05/20/2003 04:13:38 PM MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii Hi folks, In Gaussian when calculating ESP charges, the default is to use the Merz-Kollman atomic radii, does anyone know of a tabulation of these parameters? David Reichert, Ph.D. Washington University School of Medicine 510 S. Kingshighway, Campus Box 8225 St Louis, MO 63110 e-mail: reichertd (at) mir.wustl.edu voice: (314) 362-8461 fax: (314) 362-9940 From chemistry-request@ccl.net Tue May 20 18:55:38 2003 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h4KMtcbc011983 for ; Tue, 20 May 2003 18:55:38 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id h4KMtZt13841; Tue, 20 May 2003 18:55:35 -0400 (EDT) Date: Tue, 20 May 2003 18:55:35 -0400 (EDT) From: Jan Labanowski To: chemistry|at|ccl.net cc: Jan Labanowski , "Loh, Angela" Subject: CCL: HP - Gaussian 03 Workshop June 24-27, 2003 in the Boston MA area (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Tue, 20 May 2003 15:54:14 -0400 From: "Loh, Angela" To: frankie|at|ccl.net, jkl|at|ccl.net Cc: "Loh, Angela" Subject: HP - Gaussian 03 Workshop June 24-27, 2003 in the Boston MA area HP is sponsoring a Gaussian 03 workshop from June 24-27, 2003 in the Boston, Massachusetts area. The 4-day training workshop will emphasize new features of Gaussian 03 while providing technical training on the effective use of Gaussian 03. Each participant will have access to GaussView for visualization and Gaussian 03 on HP Itanium2 systems. Researchers may bring their own problems to test. To register: http://www.gaussian.com/g_workshops/ws_marl.htm