From chemistry-request@server.ccl.net Mon Oct 29 11:57:45 2001 Received: from mailhost1.rdg.ac.uk ([134.225.16.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id f9TGviB26138 for ; Mon, 29 Oct 2001 11:57:45 -0500 Received: from indyp.chemistry ([134.225.168.35] helo=reading.ac.uk) by mailhost1.rdg.ac.uk with esmtp (University of Reading Email Service) id {15yFmG-000467-00} for CHEMISTRY@www.ccl.net; Mon, 29 Oct 2001 17:00:44 +0000 Sender: dave@ccl.net Message-ID: <3BDDA72D.75443981@reading.ac.uk> Date: Mon, 29 Oct 2001 17:59:57 -0100 From: Dave Price Organization: none-what-so-ever X-Mailer: Mozilla 4.76C-SGI [en] (X11; I; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: Comp Chem Mailing List Subject: Gaussian98 problem 'spurious integrated density' Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Fellow computational chemists, I get the following error with g98 A9 on an SGI Origin2000 under Irix 6.5.10. To save bandwidth I have not included the whole file, but the last few lines, which incorporate the error are as follows- Self energy of the charges = 6.9414866430 MM energy of the charges = 0.0000000000 Nuclear-Charge attraction = 161.7275946561 231 basis functions 509 primitive gaussians 55 alpha electrons 53 beta electrons nuclear repulsion energy 760.7391252112 Hartrees. Nuclear repulsion after solvent point charges= 929.4082065103 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2145 NPrTT= 13643 LenC2= 2102 LenP2D= 9399. LDataN: DoStor=F MaxTD1= 8 Len= 415 LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 231 RedAO= T NBF= 231 NBsUse= 230 1.00D-04 NBFU= 230 Projected Huckel Guess. of initial guess= 2.0000 Requested convergence on RMS density matrix=1.00D-04 within1000 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Virtual orbitals will be shifted by 0.200 hartree. No pruned grid is available for atomic number 92. Warning! Spurious integrated density: NE= 108 NElCor= 0 Integral= 107.18081 Tolerance=1.00D-03 Consistency failure #2 in CalDSu. Error termination via Lnk1e in /home/chem/scsprida/g98/l502.exe. Job cpu time: 0 days 0 hours 13 minutes 5.1 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 2 Scr= 1 Any help? Gaussian have not even acknowledged my request for help. Cheers, Dave -- ------------------------------------------------------------------------ Dr. David W. Price MA CChem MRSC Tel: +44 (0)118 9875123 extn 7415 Department of Chemistry, Fax: +44 (0)118 9316331 University of Reading, mailto:d.w.price@reading.ac.uk Whiteknights, READING RG6 6AD U.K. ------------------------------------------------------------------------