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[求助]
QST3找过渡态时，出现502错误
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算的是TiO(CH3Cl)→CH3Ti(O)Cl的过渡态 求大神看看哪出错了 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.99D-03 ExpMax= 2.06D+05 ExpMxC= 7.20D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB3LYP) = -1424.80556113 A.U. after 129 cycles Convg = 0.3198D-05 -V/T = 2.0017 Convergence failure -- run terminated. Error termination via Lnk1e in /home/lenovo/bin/g09/l502.exe at Tue May 28 14:53:32 2013. Job cpu time: 0 days 0 hours 16 minutes 39.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 输入文件 %chk=guodutai-1.chk %nproc=1 %mem=200mb # opt=(calcall,qst3,noeigentest) freq=noraman b3lyp/6-311+g(d) Title Card Required 0 1 Ti -1.27005100 -0.33945700 0.03739200 Cl 1.20588000 -0.72817800 -0.04436200 O -1.26387900 1.27354600 -0.08244200 C 1.91103100 0.98104100 0.05927600 H 1.10113900 1.65983700 -0.18488600 H 2.72442000 1.00795800 -0.65856300 H 2.26045700 1.10467500 1.07886800 Title Card Required 0 1 Ti -0.34412300 0.21151500 -0.28485200 Cl 1.82101500 -0.28225700 0.10704300 O -0.90657800 1.58141000 0.32792800 C -1.70883600 -1.29653600 0.16861000 H -1.40605500 -2.24983100 -0.28262600 H -1.75153500 -1.43488000 1.25562700 H -2.72330800 -1.04232100 -0.16108700 Title Card Required 0 1 Ti 0.00000000 1.24075100 0.00000000 Cl -0.13368400 -1.28011500 0.00000000 O -1.56835400 1.59911200 0.00000000 C 1.54947300 -1.99282300 0.00000000 H 2.05217800 -1.64959600 0.89866900 H 2.05217800 -1.64959600 -0.89866900 H 1.41826900 -3.07132600 0.00000000 |
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2楼2014-07-26 13:39:15
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