From chemistry-request@server.ccl.net Thu Feb 14 08:32:12 2002 Received: from chem.ch.huji.ac.il ([132.64.90.35]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1EDWBZ15798 for ; Thu, 14 Feb 2002 08:32:11 -0500 Received: from chem.ch.huji.ac.il (noa.ch.huji.ac.il [132.64.90.89]) by chem.ch.huji.ac.il (8.9.3/8.9.3) with ESMTP id PAA09310 for ; Thu, 14 Feb 2002 15:31:53 +0200 (IST) Sender: faya@chem.ch.huji.ac.il Message-ID: <3C6BBBF3.CE5D6833@chem.ch.huji.ac.il> Date: Thu, 14 Feb 2002 15:30:27 +0200 From: Faya Dubnikova Organization: The Hebrew University, Givat-ram X-Mailer: Mozilla 4.5 [en] (X11; I; OSF1 V4.0 alpha) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: NBO error Content-Type: multipart/mixed; boundary="------------3212D0AB98146EAE30B10075" This is a multi-part message in MIME format. --------------3212D0AB98146EAE30B10075 Content-Type: multipart/alternative; boundary="------------C11B24B11EDF61503AE9BA7B" --------------C11B24B11EDF61503AE9BA7B Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Dear CCL members, Does anyone has an explanation for this error message in gaussian98 log file. Can you point me to a possible solution? The error message is: ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: cr0001+IN Storage needed: 334506 in NPA, 443080 in NBO ( 6291456 available) An eigenvalue of the weighted PRE-NAO overlap matrix of 0.00000 has been found, which is lower than the allowed threshold of 0.00000. This is probably caused by either an error in the data given to the analysis program or by numerical problems caused by near linear dependencies among the basis functions. Thanks in advance, Faina Dubnikova e-mail: faya@chem.ch.huji.ac.il --------------C11B24B11EDF61503AE9BA7B Content-Type: text/html; charset=koi8-r Content-Transfer-Encoding: 7bit 
Dear CCL members,
Does anyone has an explanation for this error message in gaussian98
log file. Can you point me to a possible solution?


The error message is:
 

******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density
 

 Job title: cr0001+IN

 Storage needed:    334506 in NPA,    443080 in NBO (   6291456 available)
 

 An eigenvalue of the weighted PRE-NAO overlap matrix of    0.00000 has been
 found, which is lower than the allowed threshold of    0.00000.  This is
 probably caused by either an error in the data given to the analysis program
 or by numerical problems caused by near linear dependencies among the basis
 functions.
 
 
 

Thanks in advance,

Faina Dubnikova

e-mail: faya@chem.ch.huji.ac.il
 
 
  --------------C11B24B11EDF61503AE9BA7B-- --------------3212D0AB98146EAE30B10075 Content-Type: text/x-vcard; charset=koi8-r; name="faya.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for Faya Dubnikova Content-Disposition: attachment; filename="faya.vcf" begin:vcard n:Dubnikova;Faina x-mozilla-html:FALSE org:The Hebrew University, Givat-Ram;Physical Chemistry adr:;;;;;; version:2.1 email;internet:faya@chem.ch.huji.ac.il note:Office phone: (+972)-2-6586021 x-mozilla-cpt:;-4800 fn:Faina Dubnikova end:vcard --------------3212D0AB98146EAE30B10075-- From chemistry-request@server.ccl.net Thu Feb 14 09:36:57 2002 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1EEavZ17013 for ; Thu, 14 Feb 2002 09:36:57 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id JAA22600; Thu, 14 Feb 2002 09:36:37 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Thu, 14 Feb 2002 09:34:29 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0GRJ00MKI1NT31@lvlmail.unitedcatalysts.com>; Thu, 14 Feb 2002 09:31:05 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id ; Thu, 14 Feb 2002 09:34:55 -0500 Content-return: allowed Date: Thu, 14 Feb 2002 09:34:54 -0500 From: "Shobe, Dave" Subject: RE: G3 with G98W To: "'CCL'" , "'help@gaussian.com'" Message-id: <157A51F55AAAD3119CD70008C7B1629D01C1597F@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g1EEavZ17014 I got the idea yesterday of restarting the "crashed" G3 job (which had proceeded up to the point where it needed the G3Large basis set) with the route "#n g3=restart extrabasis". Even this does not work: Symmetry turned off: Atomic calculation. Stoichiometry Br(2) Framework group KH Deg. of freedom 0 Full point group KH NOp 1 Standard basis: GTLarge (5D, 7F) Atomic number out of range in G3lBas. Error termination via Lnk1e in C:\G98W\l301.exe. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Don't bother flaming me: I'm behind a firewall.