From owner-chemistry@ccl.net Sat Feb 25 02:15:01 2012
From: "Abrash, Sam sabrash|a|richmond.edu" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: Can somebody help me??
Message-Id: <-46371-120225005632-26220-V9W5HHUpjRc0RBUzd8pU/A::server.ccl.net>
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Date: Sat, 25 Feb 2012 00:51:31 -0500
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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