From chemistry-request@ccl.net Mon May 3 07:04:15 2004 Received: from mehl.gfz-potsdam.de (mehl.gfz-potsdam.de [139.17.1.100]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i43C4Dkh013653 for ; Mon, 3 May 2004 07:04:14 -0500 Received: from nfw1.gfz-potsdam.de (virscan [139.17.1.10]) by mehl.gfz-potsdam.de (8.12.10/8.12.10) with SMTP id i43C5nse010872 for ; Mon, 3 May 2004 14:05:53 +0200 (MET DST) Received: from exp17.gfz-potsdam.de ([139.17.140.117]) by nfw1; Mon, 03 May 2004 14:05:46 +0200 (CEST) Mime-Version: 1.0 (Apple Message framework v613) To: Computational Chemistry List Message-Id: <36070816-9CFA-11D8-9036-000A95BA19DA.-at-.gfz-potsdam.de> Content-Type: multipart/alternative; boundary=Apple-Mail-1-52048258 From: Matthias Gottschalk Subject: CCL:PBC with G03 Date: Mon, 3 May 2004 14:05:46 +0200 X-Mailer: Apple Mail (2.613) X-Spam-Status: No, hits=3.5 required=7.5 tests=HTML_MESSAGE,IMPRONONCABLE_1, MK_BAD_HTML_04,MY_BAD_DOT,MY_HTML_OBFU,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --Apple-Mail-1-52048258 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed Dear CCL, I try to do the following thermochemistry calculation of Si with G03: %chk=si.chk %mem=2048MB %nproc=2 # freq pbepbe/3-21g/auto pressure=0.9869233 Silicium 0 1 Si 0.00000000 0.00000000 0.00000000 Si 1.35775250 1.35775250 1.35775250 Si 0.00000000 2.71550500 2.71550500 Si 4.07325750 1.35775250 4.07325750 Si 2.71550500 0.00000000 2.71550500 Si 1.35775250 4.07325750 4.07325750 Si 2.71550500 2.71550500 0.00000000 Si 4.07325750 4.07325750 1.35775250 Tv 5.43119460 0.00000000 0.00000000 Tv 0.00000000 5.43119460 0.00000000 Tv 0.00000000 0.00000000 5.43119460 The runs terminates with: . . . Generalized Minimum Residual for N= 512 ITol= 0 MaxL= 512 KMP= 512 Iter Natral Err Est Error Estimate ISDGMR: 0 .5273182E-07 .5273182E-07 ISDGMR: 1 .5143458E-07 .5143458E-07 ISDGMR: 2 .4578164E-07 .4578164E-07 ISDGMR: 3 .2232057E-07 .2232057E-07 ISDGMR: 4 .4649069E-08 .4649069E-08 ISDGMR: 5 .1595532E-08 .1595532E-08 ISDGMR: 6 .1289499E-08 .1289499E-08 ISDGMR: 7 .1043629E-08 .1043629E-08 ISDGMR: 8 .7334301E-09 .7334301E-09 IErr= 0 Err= 7.33E-10 NSaved= 6 NIter= 8 NITot= 15. PS= 112.000000000000 PSN= 112.000000000000 RNE= 112.000000000000 Err= 0.00E+00 SCF Done: E(RPBE-PBE) = -2302.99130262 A.U. after 6 cycles Convg = .8121E-08 -V/T = 2.0048 S**2 = .0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 104 NOA= 56 NOB= 56 NVA= 48 NVB= 48 PBC SCF information not saved. Error termination via Lnk1e in /Applications/g03/l801.exe at Mon May 3 13:36:40 2004. Job cpu time: 0 days 3 hours 54 minutes 1.0 seconds. File lengths (MBytes): RWF= 1928 Int= 0 D2E= 0 Chk= 58 Scr= 1 What went wrong? What did I wrong? Thanks, Matthias -- PD Dr. Matthias Gottschalk GeoForschungsZentrum Projektbereich 4.1 Telegrafenberg 14473 Potsdam Germany tel/fax +49 (0) 331 288-1418/1402 --Apple-Mail-1-52048258 Content-Transfer-Encoding: 7bit Content-Type: text/enriched; charset=US-ASCII Dear CCL, I try to do the following thermochemistry calculation of Si with G03: Courier%chk=si.chk %mem=2048MB %nproc=2 # freq pbepbe/3-21g/auto pressure=0.9869233 Silicium 0 1 Si 0.00000000 0.00000000 0.00000000 Si 1.35775250 1.35775250 1.35775250 Si 0.00000000 2.71550500 2.71550500 Si 4.07325750 1.35775250 4.07325750 Si 2.71550500 0.00000000 2.71550500 Si 1.35775250 4.07325750 4.07325750 Si 2.71550500 2.71550500 0.00000000 Si 4.07325750 4.07325750 1.35775250 Tv 5.43119460 0.00000000 0.00000000 Tv 0.00000000 5.43119460 0.00000000 Tv 0.00000000 0.00000000 5.43119460 The runs terminates with: . . . Courier Generalized Minimum Residual for N= 512 ITol= 0 MaxL= 512 KMP= 512 Iter Natral Err Est Error Estimate ISDGMR: 0 .5273182E-07 .5273182E-07 ISDGMR: 1 .5143458E-07 .5143458E-07 ISDGMR: 2 .4578164E-07 .4578164E-07 ISDGMR: 3 .2232057E-07 .2232057E-07 ISDGMR: 4 .4649069E-08 .4649069E-08 ISDGMR: 5 .1595532E-08 .1595532E-08 ISDGMR: 6 .1289499E-08 .1289499E-08 ISDGMR: 7 .1043629E-08 .1043629E-08 ISDGMR: 8 .7334301E-09 .7334301E-09 IErr= 0 Err= 7.33E-10 NSaved= 6 NIter= 8 NITot= 15. PS= 112.000000000000 PSN= 112.000000000000 RNE= 112.000000000000 Err= 0.00E+00 SCF Done: E(RPBE-PBE) = -2302.99130262 A.U. after 6 cycles Convg = .8121E-08 -V/T = 2.0048 S**2 = .0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 104 NOA= 56 NOB= 56 NVA= 48 NVB= 48 PBC SCF information not saved. Error termination via Lnk1e in /Applications/g03/l801.exe at Mon May 3 13:36:40 2004. Job cpu time: 0 days 3 hours 54 minutes 1.0 seconds. File lengths (MBytes): RWF= 1928 Int= 0 D2E= 0 Chk= 58 Scr= 1 Courier What went wrong? What did I wrong? Thanks, Matthias Courier -- PD Dr. Matthias Gottschalk GeoForschungsZentrum Projektbereich 4.1 Telegrafenberg 14473 Potsdam Germany tel/fax +49 (0) 331 288-1418/1402 --Apple-Mail-1-52048258--