From owner-chemistry@ccl.net Thu Sep 1 10:23:00 2011 From: "Gkourmpis, Thomas Thomas.Gkourmpis]![borealisgroup.com" To: CCL Subject: CCL:G: ask for information Message-Id: <-45367-110901094015-32042-GwDn8pSRaDddsS66IGBOgQ/./server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 1 Sep 2011 15:39:59 +0200 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis|a|borealisgroup.com] Sonia Hi In my experience if you get the quote in the end of a Gaussian calculation it means that the calculation has terminated normally and the following error has to do with the link 9999. That link tells the computer that the calculation has finished and has nothing to do with the actual mathematical computations. Therefore in this case your calculation has terminated normally and you can trust the results. Usually this type of error occurs (to the best of my knowledge at least) when not all of the convergence criteria are met during an optimisation. Is this the case for your calculation? Check the status of the SCF prediction in each iteration and you should have four criteria. Are they all set to YES in the last iteration? If not this is probably what confuses Link 9999. I hope this helps Thomas -----Original Message----- > From: owner-chemistry+thomas.gkourmpis==borealisgroup.com%a%ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com%a%ccl.net] On Behalf Of sonia boumendil bouson80(!)hotmail.com Sent: Thursday, September 01, 2011 1:43 PM To: Gkourmpis, Thomas Subject: CCL:G: ask for information Sent to CCL by: "sonia boumendil" [bouson80[]hotmail.com] Dears , I have always this error in the end of my calcul # opt=(restart,z-matrix) b3lyp/6-31g(d) geom=connectivity --- ---- Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-39793.3912 YYYY= -2092.7449 ZZZZ= -1708.2159 XXXY= 101.9992 XXXZ= 696.0057 YYYX= -17.2184 YYYZ= 26.2306 ZZZX= -178.7866 ZZZY= -38.2662 XXYY= -4641.8669 XXZZ= -4605.4276 YYZZ= -630.8215 XXYZ= -77.9584 YYXZ= 69.9934 ZZXY= 16.5817 N-N= 3.649231647903D+03 E-N=-1.230803011196D+04 KE= 2.094010568430D+03 I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Fri Aug 26 06:15:21 2011. Job cpu time: 0 days 19 hours 41 minutes 48.0 seconds. File lengths (MBytes): RWF= 157 Int= 0 D2E= 0 Chk= 23 Scr= 1http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis Email and any files transmitted with it are confidential and intended solely for the use of the individual or the entity to whom it is addressed. If you have received this Email by error, please notify the sender and delete the material from any storage device. Borealis extends no warranties and makes no representations as to the accuracy or completeness of the information provided. It is the customer's responsibility to inspect and test our products and technical advice in order to satisfy itself as to the suitability of the products and technical advice for the customer's particular purpose.