From owner-chemistry@ccl.net Thu Aug 20 18:20:01 2009 From: "Carlos Pereira carlosps1985 . gmail.com" To: CCL Subject: CCL:G: ERROR FREQUENCY CALCULATIONS Message-Id: <-40038-090820154651-29844-Ph8lMWaIPUMF4XZgN1PYMA~~server.ccl.net> X-Original-From: Carlos Pereira Content-Type: multipart/alternative; boundary=001636ed77e85280130471980288 Date: Thu, 20 Aug 2009 16:46:34 -0300 MIME-Version: 1.0 Sent to CCL by: Carlos Pereira [carlosps1985]![gmail.com] --001636ed77e85280130471980288 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit HELP-ME PLEASE... *FIRST ERROR* ===================================================================== *INPUT* ===================================================================== %chk=C:\Users\carlos\Desktop\Calculos\4alinhaFREQ.chk %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw #p opt freq b3lyp/lanl2dz scf=(maxcycle=600) test MaxDisk=1960MW ... ===================================================================== *WINDOW IN WIN VISTA* ===================================================================== Severe Error Message # 2070 The processing of the last link ended abnormally. All processing has been aborted. ===================================================================== *OUTPUT* ===================================================================== Leave Link 1110 at Wed Aug 19 19:18:05 2009, MaxMem= 6291456 cpu: 10541.0 (Enter C:\G03W\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 6291456 using IRadAn= 2. Not enough memory in AlgDDF. Error termination via Lnk1e in C:\G03W\l1002.exe at Wed Aug 19 19:18:32 2009. Job cpu time: 0 days 2 hours 58 minutes 41.0 seconds. File lengths (MBytes): RWF= 209 Int= 0 D2E= 0 Chk= 18 Scr= 1 ===================================================================== OTHER ERROR... ===================================================================== *INPUT *===================================================================== %chk=C:\Users\carlos\Desktop\Calculos\4aFREQ.chk %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw #p opt freq b3lyp/lanl2dz scf=(maxcycle=600) test MaxDisk=1960MW ... ===================================================================== *OUTPUT* ===================================================================== ... Leave Link 1110 at Thu Aug 20 01:05:47 2009, MaxMem= 6291456 cpu: 10601.0 (Enter C:\G03W\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 6291456 using IRadAn= 2. Not enough memory in AlgDDF. Error termination via Lnk1e in C:\G03W\l1002.exe at Thu Aug 20 01:06:14 2009. Job cpu time: 0 days 2 hours 59 minutes 46.0 seconds. File lengths (MBytes): RWF= 209 Int= 0 D2E= 0 Chk= 18 Scr= 1 -- Carlos Pereira da Silva http://Carlosps.110mb.com carlosps1985##gmail.com (86)99223852 --001636ed77e85280130471980288 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: base64 PGRpdj5IRUxQLU1FIFBMRUFTRS4uLjwvZGl2Pgo8ZGl2PqA8L2Rpdj4KPGRpdj48YnI+PHN0cm9u Zz48Zm9udCBzaXplPSI0IiBmYWNlPSJhcmlhbCBibGFjayxzYW5zLXNlcmlmIj5GSVJTVCBFUlJP UjwvZm9udD48L3N0cm9uZz48YnI+PGJyPj09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PTxicj48c3Ryb25nPjxlbT5JTlBV VDwvZW0+PC9zdHJvbmc+PGJyPj09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PTwvZGl2PgoKPGRpdj4lY2hrPUM6XFVzZXJz XGNhcmxvc1xEZXNrdG9wXENhbGN1bG9zXDRhbGluaGFGUkVRLmNoazxicj4lcndmPWEsMjQ1bXcs YiwyNDVtdyxjLDI0NW13LGQsMjQ1bXcsZSwyNDVtdyxmLDI0NW13LGcsMjQ1bXcsaCwyNDVtdzxi cj4jcCBvcHQgZnJlcSBiM2x5cC9sYW5sMmR6IHNjZj0obWF4Y3ljbGU9NjAwKSB0ZXN0IE1heERp 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