From chemistry-request@server.ccl.net Thu Apr 11 11:11:16 2002 Received: from mx1.ustc.edu.cn ([61.132.182.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3BFBFj17408 for ; Thu, 11 Apr 2002 11:11:15 -0400 Received: from James ([202.38.66.112]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id WAA24867 for ; Thu, 11 Apr 2002 22:58:08 +0800 Message-Id: <200204111458.WAA24867@mx1.ustc.edu.cn> Date: Thu, 11 Apr 2002 23:3:37 +0800 From: Zhen Xie To: "chemistry@ccl.net" Subject: Re: Re: CCL:about PES scan X-mailer: FoxMail 4.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id g3BFBGj17409 //here is the error report >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -76.5306831474 A.U. after 65 cycles Convg = 0.4020D-03 -V/T = 2.0125 S**2 = 0.0000 KE= 7.558483419521D+01 PE=-2.156388261837D+02 EE= 4.428698909758D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Convergence failure -- run terminated. Error termination via Lnk1e in /usr/g98/l502.exe. //here is the input file #p uhf/6-311g** opt=z-matrix nosymm pes scan yique 0.2-0.002 0 1 X X 1 xx C 1 cx1 2 acx1 C 2 cx2 1 acx2 3 da1 H 3 ch1 1 ach1 2 da2 H 4 ch2 2 ach2 1 da3 xx 0.5 S 600 0.002 cx1=2.0 cx2=2.0 ch1=1.0 ch2=1.0 acx1=90. acx2=90. ach1=90. ach2=90. da1=0. da2=180. da3=180. ¡¡¡¡ >======= 2002-04-11 22:39:00 you write£º======= > >>You had better put on your input file and the error message >> >>**************************** >>* Linhong Chen * >>* Center for Astrophysics * >>* Tsinghua University * >>* Beijing, P.R.China * >>* 8610-62792126(phone) * >>* 8610-62792125(fax) * >>**************************** >>Email:dilys98@mails.tsinghua.edu.cn >> >>********You wrote********* >>>Dear all the CCLers £¬ >>> >>>when I use gaussian98 to perform the job with route section "#p hf/6-31g opt=z-matrix test" >>>to scan one parameter of a molecular,It always aborted with l502.exe. How can I solve this probelm? >>> >>>¡¡¡¡ >>> >>> >>>Zhen Xie >>>zxie3@mail.ustc.edu.cn >>>2002-04-11 >>> >>> >>>-= This is automatically added to each message by mailing script =- >>>CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >>>MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >>>CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 >>>Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net >> >> >> >>. > >= = = = = = = = = = = = = = = = = = = = > > >Best regards£¡ > > >Zhen Xie >zxie3@mail.ustc.edu.cn >2002-04-11 > >===================================================== > >===================================================== = = = = = = = = = = = = = = = = = = = = Ö Àñ£¡ Zhen Xie zxie3@mail.ustc.edu.cn 2002-04-11