From owner-chemistry@ccl.net Sat Jul 21 08:51:00 2012 From: "srinivasulu gonu gonusrinu---gmail.com" To: CCL Subject: CCL:G: single point energy calculations error with l913. Message-Id: <-47260-120721003537-31880-0O1aswGTABT4NzJmNpMu6A#server.ccl.net> X-Original-From: "srinivasulu gonu" Date: Sat, 21 Jul 2012 00:35:35 -0400 Sent to CCL by: "srinivasulu gonu" [gonusrinu###gmail.com] When I doing single point energy (qcisd(t,fc)/6-31g* sp) calculations in Gaussian09 package, I got an error message below. Iteration Nr. 49 ********************** DD1Dir will call FoFDir 20 times, MxPair= 322 NAB= 2162 NAA= 1081 NBB= 1035 NumPrc= 8. DE(Corr)= -2.4154450 E(CORR)= -1199.6103459 Delta= 1.79D-05 NORM(A)= 0.13306815D+01 Iteration Nr. 50 ********************** DD1Dir will call FoFDir 20 times, MxPair= 322 NAB= 2162 NAA= 1081 NBB= 1035 NumPrc= 8. DE(Corr)= -2.4154499 E(CORR)= -1199.6103508 Delta=-4.99D-06 NORM(A)= 0.13307559D+01 ************* *MAX. CYCLES* ************* Dominant configurations: *********************** Spin Case I J A B Value BB 57 62 0.129108D+00 BB 61 62 -0.294613D+00 Largest amplitude= 2.95D-01 Error termination via Lnk1e in /sfs1/sware/g09/linda-exe/l913.exel at Fri Jul 20 16:31:51 2012. Job cpu time: 9 days 9 hours 58 minutes 11.4 seconds. File lengths (MBytes): RWF= 16417 Int= 0 D2E= 0 Chk= 2 Scr= 1 failed to open execfile What can I do to let the calculation go on? i really struck with this problem.could any one of you help me in sort out this issue. Any reply will be appreciated. Thank you very much in advance! srinivasulu gonu gonusrinu,gmail.com iit madras chennai-600036 tamilnadu From owner-chemistry@ccl.net Sat Jul 21 12:15:00 2012 From: "Laurence Cuffe cuffe,me.com" To: CCL Subject: CCL: CCL may die unexpectedly... Message-Id: <-47261-120721042439-25544-JOAsb+USbxQmmUG90R3M/A===server.ccl.net> X-Original-From: Laurence Cuffe Content-transfer-encoding: 7BIT Content-type: text/plain; CHARSET=US-ASCII Date: Sat, 21 Jul 2012 09:24:27 +0100 MIME-version: 1.0 Sent to CCL by: Laurence Cuffe [cuffe- -me.com] Jan, Have a good one. Thanks,as ever, for all the work which goes into what must be one of the most senior coumunities of practice on the web. All the best, Laurence cuffe Sent from an iPad, On 21 Jul 2012, at 04:46, "Jan Labanowski janl-.-speakeasy.net" wrote: > > Sent to CCL by: Jan Labanowski [janl++speakeasy.net] > Dear CCL Faithful, > > I am taking a week off and I will try to stay away from Internet as much as I can > (I can't really, but I will try to impose it "envirnmentally" by eating wild > blueberries rather than tapping on the keyboard). So, things will be slow, > especially with the messages that are stopped for my review. However, if power > goes off or some malicious piece of crud messes up my computers, I will not be > around to "push the button" and you will get some rest from messages whose > subject starts from CCL:. So, in short, expect the unexpected and take it easy. > Luckily, nobody's life depends on CCL. Evan I do not believe in this... > > Jan > -- > Jan Labanowski > CCL Maintainer> > From owner-chemistry@ccl.net Sat Jul 21 17:24:00 2012 From: "Steven R. Kirk stevenrkirk#%#gmail.com" To: CCL Subject: CCL: Visualization software that exports U3D format files Message-Id: <-47262-120721110322-10569-y/n2EmdaxcXiz6XZcvIzow ~ server.ccl.net> X-Original-From: "Steven R. Kirk" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 21 Jul 2012 23:03:15 +0800 MIME-Version: 1.0 Sent to CCL by: "Steven R. Kirk" [stevenrkirk- -gmail.com] On 7/20/2012 11:27 PM, Jim Kress ccl_nospam^_^kressworks.com wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam!A!kressworks.com] > Anyone know of any molecular visualization software that exports 3D > molecular visualization data to U3D format? I need to embed 3D, > manipulatable objects into PDF files and this is the only path (of which I > am aware) to do this. I haven't tested this, but it seems that there is a route to U3D using Jmol: see wiki.jmol.org/index.php/File_formats/3D_Objects It's not quite what you asked for, but there is a workaround mentioned here: chemapps.stolaf.edu/jmol/docs/examples-11/data/live3DJmol.pdf If you get a working route to U3D, please post it back to CCL for the benefit of all. -- Prof. Steven R. Kirk College of Chemistry and Chemical Engineering Hunan Normal University 36 Lushan Road Changsha 410081, Hunan Province, P.R. China http://www.beaconresearch.org