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【求助】优化过渡态时9999出错，该如何解决
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Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 06-Feb-2010 ****************************************** %mem=6MW %chk=F:\1\bingtongsuan3\opt-CHOCH2COOH TO CH=HOH+CO2 ts23.chk ------------------------------------- # opt=(calcfc,qst2) b3lyp/6-31+g(d,p) ------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=202,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- OPT-CHOCH2COOH -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.57691 -0.54515 -0.02123 O 1.92634 0.62388 -0.01911 H 2.34119 -1.34462 -0.06471 C 0.14725 -1.01694 0.04125 H -0.02045 -1.74122 -0.76629 H 0.03018 -1.60557 0.96282 C -0.99517 0.01132 0.00022 O -2.14473 -0.3586 -0.0398 O -0.66188 1.30849 0.02362 H 0.31735 1.40588 0.02904 --------- opt-ts2-3 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.59848 -0.39964 0.00069 O 1.37761 -1.00622 -0.00082 H 3.39069 -1.14229 0.00237 C 2.84334 0.91492 0.00024 H 3.86614 1.2717 0.0016 H 2.04809 1.65571 -0.00144 C -2.43966 0.15662 0.00003 O -3.55669 -0.17867 0.0008 O -1.31967 0.50054 -0.00073 H 0.67209 -0.34169 -0.00231 Iteration 1 RMS(Cart)= 0.12359835 RMS(Int)= 0.76798173 Iteration 2 RMS(Cart)= 0.10409574 RMS(Int)= 0.70004265 Iteration 3 RMS(Cart)= 0.09679745 RMS(Int)= 0.64270305 Iteration 4 RMS(Cart)= 0.06637100 RMS(Int)= 0.59086723 Iteration 5 RMS(Cart)= 0.06500032 RMS(Int)= 0.54209084 Iteration 6 RMS(Cart)= 0.06563016 RMS(Int)= 0.49594688 Iteration 7 RMS(Cart)= 0.06825932 RMS(Int)= 0.45211743 Iteration 8 RMS(Cart)= 0.06979820 RMS(Int)= 0.41152550 Iteration 9 RMS(Cart)= 0.06630009 RMS(Int)= 0.37658479 Iteration 10 RMS(Cart)= 0.06392569 RMS(Int)= 0.34848847 Iteration 11 RMS(Cart)= 0.06316705 RMS(Int)= 0.32886493 Iteration 12 RMS(Cart)= 0.05996688 RMS(Int)= 0.31851510 Iteration 13 RMS(Cart)= 0.03292294 RMS(Int)= 0.31467669 Iteration 14 RMS(Cart)= 0.02168819 RMS(Int)= 0.31290199 Iteration 15 RMS(Cart)= 0.01845460 RMS(Int)= 0.31145772 Iteration 16 RMS(Cart)= 0.01586901 RMS(Int)= 0.31019277 Iteration 17 RMS(Cart)= 0.01387766 RMS(Int)= 0.30911220 Iteration 18 RMS(Cart)= 0.01160972 RMS(Int)= 0.30825590 Iteration 19 RMS(Cart)= 0.00730335 RMS(Int)= 0.30763890 Iteration 20 RMS(Cart)= 0.00526778 RMS(Int)= 0.30718868 Iteration 21 RMS(Cart)= 0.00413360 RMS(Int)= 0.30687211 Iteration 22 RMS(Cart)= 0.00317135 RMS(Int)= 0.30655895 Iteration 23 RMS(Cart)= 0.00238642 RMS(Int)= 0.30628331 Iteration 24 RMS(Cart)= 0.00174220 RMS(Int)= 0.30605825 Iteration 25 RMS(Cart)= 0.00126679 RMS(Int)= 0.30588060 Iteration 26 RMS(Cart)= 0.00092397 RMS(Int)= 0.30574285 Iteration 27 RMS(Cart)= 0.00067671 RMS(Int)= 0.30563708 Iteration 28 RMS(Cart)= 0.00049750 RMS(Int)= 0.30555634 Iteration 29 RMS(Cart)= 0.00036685 RMS(Int)= 0.30549498 Iteration 30 RMS(Cart)= 0.00027114 RMS(Int)= 0.30544849 Iteration 31 RMS(Cart)= 0.00020074 RMS(Int)= 0.30541336 Iteration 32 RMS(Cart)= 0.00014880 RMS(Int)= 0.30538688 Iteration 33 RMS(Cart)= 0.00011040 RMS(Int)= 0.30536696 Iteration 34 RMS(Cart)= 0.00008196 RMS(Int)= 0.30535199 Iteration 35 RMS(Cart)= 0.00006087 RMS(Int)= 0.30534077 Iteration 36 RMS(Cart)= 0.00004522 RMS(Int)= 0.30533236 Iteration 37 RMS(Cart)= 0.00003359 RMS(Int)= 0.30532608 Iteration 38 RMS(Cart)= 0.00002496 RMS(Int)= 0.30532137 Iteration 39 RMS(Cart)= 0.00001854 RMS(Int)= 0.30531786 Iteration 40 RMS(Cart)= 0.00001378 RMS(Int)= 0.30531525 Iteration 41 RMS(Cart)= 0.00001023 RMS(Int)= 0.30531329 Iteration 42 RMS(Cart)= 0.00000760 RMS(Int)= 0.30531184 Iteration 43 RMS(Cart)= 0.00000564 RMS(Int)= 0.30531075 Iteration 44 RMS(Cart)= 0.00000419 RMS(Int)= 0.30530995 Iteration 45 RMS(Cart)= 0.00000311 RMS(Int)= 0.30530935 Iteration 46 RMS(Cart)= 0.00000231 RMS(Int)= 0.30530890 Iteration 47 RMS(Cart)= 0.00000171 RMS(Int)= 0.30530857 Iteration 48 RMS(Cart)= 0.00000127 RMS(Int)= 0.30530832 Iteration 49 RMS(Cart)= 0.00000094 RMS(Int)= 0.30530814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Error termination request processed by link 9999. Error termination via Lnk1e in d:\progamfile\g03w\l9999.exe at Sat Feb 06 19:30:00 2010. Job cpu time: 0 days 3 hours 7 minutes 53.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 |
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2楼2010-02-20 17:07:21
yjcmwgk
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loovfnd:这编辑太厉害了。哈哈 2010-03-06 21:36
smz2008(金币+1): 2010-03-12 09:54
smz2008(金币+1): 2010-03-12 09:54
3楼2010-02-20 17:55:53
4楼2010-03-04 16:03:42
5楼2010-03-09 20:58:58