From chemistry-request%!at!%server.ccl.net Tue Jun 4 20:55:11 2002 Received: from front1.chartermi.net ([24.213.60.123]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g550tAF27713 for ; Tue, 4 Jun 2002 20:55:10 -0400 Received: from [24.247.80.10] (HELO quantumnt) by front1.chartermi.net (CommuniGate Pro SMTP 3.5.3) with SMTP id 110441054 for chemistry {*at*} ccl.net; Tue, 04 Jun 2002 20:54:46 -0400 Message-ID: <000b01c20c2b$967bd4a0$0401a8c0 -8 at 8- quantumnt> From: "Jim Kress" To: "CCL" Subject: guess=cards in G98W Date: Tue, 4 Jun 2002 20:54:45 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4807.1700 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 I am trying to read SCF vectors in G98W to do some properties analysis. I have 281 MOs to read. G98W does just fine until it gets to number 229 when it just fails with a popup that says: "Severe Error Message # 2070" "The processing of the last link ended abnormally. All processing has been aborted." I do notice that when I open the file, G98W does not load all the lines of the input file into the "Existing File Job Edit" screen. Indeed, it only loads up to part of vector 230 in the Molecule Specification field and the text area in the Molecule Specification field is grayed out and is not editable. I can find no information about this error message (or how to fix it) in the G98W documentation. Does anyone know how to fix this problem or is G98W limited with respect to the number of vectors can be read (or the number of characters allowed in the Molecule Specification field is limited)? Any help is appreciated. Edited (for brevity) input file can be found below. Jim # RHF/LanL2MB 6D guess(only,cards,nosymm) test read vectors 2,1 RU 3.0188000000 4.2740000000 4.4842000000 H 2.7252000000 2.9358000000 3.4880000000 RU 2.4127000000 1.4474000000 4.7860000000 RU 1.8666000000 4.0731000000 7.1800000000 C 1.1607000000 3.8043000000 5.1929000000 C 0.7056000000 2.6426000000 5.8480000000 H -0.2477000000 2.5314000000 5.8798000000 ... many more atoms H 0.3276000000 7.1401000000 6.5129000000 H 1.8425000000 7.5252000000 6.6282000000 (5X,5E15.8) -1 1 1 3.71689355E-03 5.54340362E-03-2.61747088E-05-4.06952110E-05 3.35982883E-05 1 2-1.71202103E-03-2.45538324E-03 2.58117751E-03-1.28530048E-03-1.17477090E-03 ... many more vectors 29 54-2.27644023E-03 1.64337289E-02-2.34432536E-02 3.76168489E-02-1.45246824E-03 29 55-2.86839519E-02-3.42897982E-02 4.69872260E-02-2.07960459E-02 1.57208327E-01 29 56-7.92854398E-02 2.49396272E-01 3.18211813E-01-4.59048732E-01 1.29009132E-01 29 57 9.79215915E-02 30 1 1.30355576E-03-8.14503723E-03 2.69564660E-04-7.45512414E-04 1.09297039E-03 30 2 1.48362124E-02-5.99025118E-02 7.33172394E-02-4.97928630E-03-7.16157921E-03 30 3 3.74119193E-03 2.42501275E-03-1.30562264E-02 9.48387741E-04 3.03738151E-03 ... many more vectors