From chemistry-request@www.ccl.net Sat Apr 10 13:17:33 1999 Received: from MIT.EDU (SOUTH-STATION-ANNEX.MIT.EDU [18.72.1.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA00372 Sat, 10 Apr 1999 13:17:32 -0400 (EDT) Received: from DEPARTMENT-OF-ALCHEMY.MIT.EDU by MIT.EDU with SMTP id AA28456; Fri, 9 Apr 99 16:11:34 EDT Received: by department-of-alchemy.mit.edu (8.8.7/4.7) id QAA09783; Fri, 9 Apr 1999 16:11:36 -0400 (EDT) Message-Id: <199904092011.QAA09783@department-of-alchemy.mit.edu> To: chemistry@www.ccl.net Subject: G98: consistency failure Date: Fri, 09 Apr 1999 16:11:36 EDT From: Ning Xie Hi, all, I'm trying to use BLYP/6-311g** to calculate the thermodynamic properties of polyacetylenes (C2H2 to C20H2 or even higher with respect to the number of carbons). The job is terminated shortly after it is started and gives a "consistency failure #2 in CalDSu" message in the log file. I changed the basis set to 6-311g and use SCF=QC and it still does not work. Any suggestion is appreciated. Thank you very much. Regards, ning The last part of the log file is Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Warning! Spurious integrated density: NE= 74 NElCor= 0 Integral= 0.00000 Tolerance=1.00D-03 Consistency failure #2 in CalDSu. Error termination via Lnk1e in /usr2/g98/l502.exe. Job cpu time: 0 days 0 hours 0 minutes 38.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 1 Scr= 1 The input file is: $ RunGauss %mem=8000000 %Chk=C12H2.chk # BLYP/6-311G FOpt SCF Geom=(NoDistance,NoAngle) C12H2 0 1 C 0 x1 y1 z1 C 0 x2 y2 z2 C 0 x3 y3 z3 C 0 x4 y4 z4 C 0 x5 y5 z5 C 0 x6 y6 z6 C 0 x7 y7 z7 C 0 x8 y8 z8 H 0 x9 y9 z9 C 0 x10 y10 z10 C 0 x11 y11 z11 C 0 x12 y12 z12 C 0 x13 y13 z13 H 0 x14 y14 z14 x1 -0.323 x2 -0.323 x3 -0.323 x4 -0.323 x5 -0.323 x6 -0.323 x7 -0.323 x8 -0.323 x9 -0.323 x10 -0.323 x11 -0.323 x12 -0.323 x13 -0.323 x14 -0.323 y1 -0.264 y2 0.948 y3 2.160 y4 3.372 y5 4.584 y6 5.796 y7 7.008 y8 8.220 y9 9.310 y10 -1.477 y11 -2.689 y12 -3.901 y13 -5.113 y14 -6.203 z1 -0.067 z2 -0.067 z3 -0.067 z4 -0.067 z5 -0.067 z6 -0.067 z7 -0.067 z8 -0.067 z9 -0.067 z10 -0.067 z11 -0.067 z12 -0.067 z13 -0.067 z14 -0.067 --link1-- %Chk=C12H2.chk #P RBLYP/6-311G** GEOM=ALLCHECK GUESS=READ Freq C12H2 0 1 From chemistry-request@www.ccl.net Sat Apr 10 13:32:19 1999 Received: from ns01.sbphrd.com (firewall-user@ns01.sbphrd.com [208.198.64.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA00427 Sat, 10 Apr 1999 13:32:18 -0400 (EDT) Received: by ns01.sbphrd.com; id PAA25063; Fri, 9 Apr 1999 15:27:33 -0400 Received: from phinet.sbphrd.com(139.136.64.5) by ns01.sbphrd.com via smap (4.1) id xma025027; Fri, 9 Apr 99 15:27:26 -0400 Received: from phufs2.um.us.sbphrd.com (phufs2.um.us.sbphrd.com [139.136.98.92]) by phinet.sbphrd.com (8.9.1b+Sun/8.9.1) with ESMTP id PAA22388 for ; Fri, 9 Apr 1999 15:26:43 -0400 (EDT) Received: from phu847.um.us.sbphrd.com (phu847.um.us.sbphrd.com [139.136.98.147]) by phufs2.um.us.sbphrd.com (8.8.8/8.8.8/sbphrd/mh/19971204) with ESMTP id PAA28181 for ; Fri, 9 Apr 1999 15:27:25 -0400 (EDT) From: M Dominic Ryan Received: (from ryanmd@localhost) by phu847.um.us.sbphrd.com (8.8.8/8.8.8) id PAA05817 for CHEMISTRY@www.ccl.net; Fri, 9 Apr 1999 15:27:27 -0400 (EDT) Date: Fri, 9 Apr 1999 15:27:27 -0400 (EDT) Message-Id: <199904091927.PAA05817@phu847.um.us.sbphrd.com> To: CHEMISTRY@www.ccl.net Subject: ACS Symposium call Call for Papers The Computers in Chemistry Division of the American Chemical Society is planning a symposium on "Protein-Protein Interactions" for the Fall ACS Meeting in New Orleans, August 22 - 26, 1999. The overall theme is the problem of modeling macromolecular interactions, not limited to strictly proteins however. If you are interested in presenting a paper at this symposium please contact me at the address shown below. Abstracts are due April 15th. For your information, the ACS has a new on-line abstract submission procedure available. For details, see http://www.acs.org/meetings/abstract/abinfo.html If you need more detail, feel free to contact me at the address below. I look forward to seeing you in New Orleans! Dominic Ryan Program Chair, Division of Computers in Chemistry tel: 610-270-6529 fax: 610-270-4451 __ M. Dominic Ryan (610)-270-6529 SmithKline Beecham Pharmaceuticals Internet: ryanmd@mh.us.sbphrd.com King of Prussia, PA