From owner-chemistry@ccl.net Sat Feb 25 02:15:01 2012 From: "Abrash, Sam sabrash|a|richmond.edu" To: CCL Subject: CCL: Can somebody help me?? Message-Id: <-46371-120225005632-26220-V9W5HHUpjRc0RBUzd8pU/A::server.ccl.net> X-Original-From: "Abrash, Sam" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 25 Feb 2012 00:51:31 -0500 MIME-Version: 1.0 Sent to CCL by: "Abrash, Sam" [sabrash_+_richmond.edu] Usually you need to send a little more of the output file. The preceding lines usually help in diagnosis. However, whenever I see that error it's because my calculation has exceeded the maximum number of Berny steps without converging the geometry. So first check to see if that's the case. If it is, you need to distinguish between lack of convergence because of insufficient steps, lack of convergence because the structure is oscillating between two (or more) equivalent geometries on a shallow potential, or whether the geometry is diverging. A graphical user interface can be useful in visualizing the progress of the optimization. If the former is the case, just restart the calculation with additional berny steps. If the middle is the case, you can reduce the stepsize or try other tricks to force the structure down to the bottom of the well. If the latter is the case, make sure your initial geometry was physically reasonable and try again with a different starting geometry. Sam Abrash ________________________________________ > From: owner-chemistry+sabrash==richmond.edu---ccl.net [owner-chemistry+sabrash==richmond.edu---ccl.net] On Behalf Of Rogelio Alejandro Delgado roge_16:-:hotmail.com [owner-chemistry---ccl.net] Sent: Friday, February 24, 2012 1:54 PM To: Abrash, Sam Subject: CCL: Can somebody help me?? Sent to CCL by: "Rogelio Alejandro Delgado" [roge_16 : hotmail.com] I did a OPT FREQ calculations for a organotin molecule, i got this line in the .out file Error termination request processed by link 9999. Error termination via Lnk1e in /home/g09/l9999.exe at Wed Feb 22 03:05:24 2012. Job cpu time: 2 days 18 hours 49 minutes 41.7 seconds. File lengths (MBytes): RWF= 342 Int= 0 D2E= 0 Chk= 32 Scr= 1 Ive been looking for a solution but I have not found it, can somebody help me too solove this please?.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sat Feb 25 02:49:00 2012 From: "Jean Jules FIFEN julesfifen:gmail.com" To: CCL Subject: CCL: Can somebody help me?? Message-Id: <-46372-120225021601-29617-WP29zbg7pUH/vTYl1lkD1g|a|server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=20cf3010e94bdbb08704b9c4a503 Date: Sat, 25 Feb 2012 08:15:54 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen ~ gmail.com] --20cf3010e94bdbb08704b9c4a503 Content-Type: text/plain; charset=ISO-8859-1 You can overcome this problem modifying your input file as follows: opt(maxcycle=999) scf(maxcycle=999) freq ... Best regards, -- Jean Jules FIFEN. University of Douala, Cameroon Faculty of Science Department of Physics phone: 00237 75 21 61 39 --20cf3010e94bdbb08704b9c4a503 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
You can overcome this problem modifying your input file as= follows:
opt(maxcycle=3D999) scf(maxcycle=3D999) freq ...

Best r= egards,


--
Jean Jules FIFEN.
University of Douala, Cameroon
Faculty of Science
Department of Physi= cs
phone: 00237 75 21 61 39

--20cf3010e94bdbb08704b9c4a503-- From owner-chemistry@ccl.net Sat Feb 25 03:25:00 2012 From: "Jean Jules FIFEN julesfifen/a\gmail.com" To: CCL Subject: CCL: Can somebody help me?? Message-Id: <-46373-120225021842-7110-OEvQ4LBIfQEyMQCxyQ2k8A:_:server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=20cf3010e2c7845d2004b9c4afe2 Date: Sat, 25 Feb 2012 08:18:36 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen[A]gmail.com] --20cf3010e2c7845d2004b9c4afe2 Content-Type: text/plain; charset=ISO-8859-1 You can overcome this problem modifying your input file as follows: opt(maxcycle=999) scf(maxcycle=999) freq ... NB: using the last geometry of the failed job will help a lot. Best regards, -- Jean Jules FIFEN. University of Douala, Cameroon Faculty of Science Department of Physics phone: 00237 75 21 61 39 --20cf3010e2c7845d2004b9c4afe2 Content-Type: text/html; charset=ISO-8859-1
You can overcome this problem modifying your input file as follows:
opt(maxcycle=999) scf(maxcycle=999) freq ...
NB: using the last geometry of the failed job will help a lot.

Best regards,



--
Jean Jules FIFEN.
University of Douala, Cameroon
Faculty of Science
Department of Physics
phone: 00237 75 21 61 39

--20cf3010e2c7845d2004b9c4afe2-- From owner-chemistry@ccl.net Sat Feb 25 10:02:00 2012 From: "sergio.manzetti]~[gmail.com" To: CCL Subject: CCL:G: Gaussian input file command Message-Id: <-46374-120225094729-20798-2k3YdQJGeRjduStzc+k4gQ++server.ccl.net> X-Original-From: sergio.manzetti[A]gmail.com Content-Type: multipart/alternative; boundary="========GMXBoundary134731330181239758346" Date: Sat, 25 Feb 2012 15:47:19 +0100 MIME-Version: 1.0 Sent to CCL by: sergio.manzetti..gmail.com --========GMXBoundary134731330181239758346 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear CCLers, I get an error message upon trying to batch a job to Gaussian 03 with solvation parameters: %nproc=4 %Mem=1900MB #P MPW1PW91/6-311+G(d)/auto scrf=(solvent=water) guess=save polar # # Opt # polar # Gfinput IOP(6/7=3) Pop=full Density Test # Units(Ang,Deg) Does G03 support solvation at all? All the best Sergio --========GMXBoundary134731330181239758346 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear CCLers, I get an error message upon trying to ba= tch a job to Gaussian 03 with solvation parameters:
=20
=20 %nproc=3D4
=20 %Mem=3D1900MB
=20 #P MPW1PW91/6-311+G(d)/auto scrf=3D(solvent=3Dwater) guess=3Dsave polar #=20 # Opt
=20 #  polar
=20 # Gfinput IOP(6/7=3D3)  Pop=3Dfull  Density  Test
=20 # Units(Ang,Deg)
=20
=20
=20 Does G03 support solvation at all?
=20
=20 All the best
=20
=20
=20 Sergio
=20
=20
=20   --========GMXBoundary134731330181239758346-- From owner-chemistry@ccl.net Sat Feb 25 12:28:01 2012 From: "sergio.manzetti(!)gmail.com" To: CCL Subject: CCL:G: Error in command line Message-Id: <-46375-120225113558-7929-OfI86X4fXl1XSAxnwVfafg!^!server.ccl.net> X-Original-From: sergio.manzetti..gmail.com Content-Type: multipart/alternative; boundary="========GMXBoundary134741330187748178732" Date: Sat, 25 Feb 2012 17:35:47 +0100 MIME-Version: 1.0 Sent to CCL by: sergio.manzetti=gmail.com --========GMXBoundary134741330187748178732 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear CCLrs, I submitted the wrong input in the previous mail. The right one is this: %nproc=4 %Mem=1900MB #P MPW1PW91/6-311+G(d)/auto scrf=(solvent=water) # Opt # polar # Gfinput IOP(6/7=3) Pop=full Density Test # Units(Ang,Deg) I still get a reply from G03 stating : Error parsing percent card: QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. Sergio --========GMXBoundary134741330187748178732 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable
= =20
=20 Dear CCLrs, I submitted the wrong input in th= e previous mail. The right one is this:
=20
=20 %nproc= =3D4
=20 %Mem=3D1900MB
=20 #P MPW1PW91/6-311+G(d)/auto scrf=3D(solvent=3Dwater)
=20 # Opt
=20 #  polar
=20 # Gfinput IOP(6/7=3D3)  Pop=3Dfull  Density  Test
=20 # Units(Ang,Deg)
=20
=20 I still get a reply from G03 stating :=
=20
=20 Error parsing percent card:
=20   QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
=20
=20
=20 Sergio
=20   --========GMXBoundary134741330187748178732--