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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. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2548 1.2201 1.3633 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.0964 1.1069 1.0859 calculate D2E/DX2 analyti! ! R3 R(1,4) 1.4018 1.5068 1.3372 calculate D2E/DX2 analyti! ! R4 R(2,10) 1.3843 1.7896 0.9692 calculate D2E/DX2 analyti! ! R5 R(4,5) 1.0904 1.0976 1.0832 calculate D2E/DX2 analyti! ! R6 R(4,6) 1.0933 1.0998 1.0868 calculate D2E/DX2 analyti! ! R7 R(4,7) 3.4741 1.5376 5.3371 calculate D2E/DX2 analyti! ! R8 R(7,8) 1.1873 1.2083 1.1663 calculate D2E/DX2 analyti! ! R9 R(7,9) 1.2178 1.3395 1.1716 calculate D2E/DX2 analyti! ! R10 R(9,10) 1.5645 0.9841 2.1625 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 115.7859 119.6261 110.4289 calculate D2E/DX2 analyti! ! A2 A(2,1,4) 124.2256 124.8653 126.9716 calculate D2E/DX2 analyti! ! A3 A(3,1,4) 119.9835 115.5073 122.5995 calculate D2E/DX2 analyti! ! A4 A(1,4,5) 40.0618 108.7271 119.7812 calculate D2E/DX2 analyti! ! A5 A(1,4,6) 109.9225 107.6578 122.4186 calculate D2E/DX2 analyti! ! A6 A(1,4,7) 99.1133 119.6349 71.2806 calculate D2E/DX2 analyti! ! A7 A(5,4,6) 131.1142 104.3031 117.8002 calculate D2E/DX2 analyti! ! A8 A(5,4,7) 133.2931 107.9467 168.9379 calculate D2E/DX2 analyti! ! A9 A(6,4,7) 74.1692 107.5304 51.1381 calculate D2E/DX2 analyti! ! A10 A(4,7,8) 134.5816 120.2012 171.4603 calculate D2E/DX2 analyti! ! A11 A(4,7,9) 63.5429 117.5344 8.9023 calculate D2E/DX2 analyti! ! A12 A(8,7,9) 157.3925 122.2613 179.6374 calculate D2E/DX2 analyti! ! A13 A(7,9,10) 122.3499 110.0919 140.0083 calculate D2E/DX2 analyti! ! A14 A(1,2,10) 102.0644 99.2781 110.2933 calculate D2E/DX2 analyti! ! A15 A(2,10,9) 163.0576 148.3482 159.6346 calculate D2E/DX2 analyti! ! D1 D(2,1,4,5) 164.2527 129.4462 179.9999 calculate D2E/DX2 analyti! ! D2 D(2,1,4,6) -64.7735 -118.1162 0.0003 calculate D2E/DX2 analyti! ! D3 D(2,1,4,7) 11.5916 4.8926 0.0846 calculate D2E/DX2 analyti! ! D4 D(3,1,4,5) -16.59 -50.9698 -0.0002 calculate D2E/DX2 analyti! ! D5 D(3,1,4,6) 114.3838 61.4678 -179.9999 calculate D2E/DX2 analyti! ! D6 D(3,1,4,7) -169.251 -175.5234 -179.9156 calculate D2E/DX2 analyti! ! D7 D(1,4,7,8) 137.2098 175.0869 0.2504 calculate D2E/DX2 analyti! ! D8 D(1,4,7,9) -59.5924 -5.5333 -179.7674 calculate D2E/DX2 analyti! ! D9 D(5,4,7,8) 113.2498 50.1602 -179.3666 calculate D2E/DX2 analyti! ! D10 D(5,4,7,9) -83.5524 -130.4599 0.6156 calculate D2E/DX2 analyti! ! D11 D(6,4,7,8) -114.5365 -61.8423 -179.841 calculate D2E/DX2 analyti! ! D12 D(6,4,7,9) 48.6613 117.5376 0.1412 calculate D2E/DX2 analyti! ! D13 D(4,7,9,10) 42.2768 2.277 0.2719 calculate D2E/DX2 analyti! ! D14 D(8,7,9,10) -170.1072 -178.3568 179.8545 calculate D2E/DX2 analyti! ! D15 D(3,1,2,10) -163.5706 179.012 179.9992 calculate D2E/DX2 analyti! ! D16 D(4,1,2,10) 15.6188 -1.4199 -0.001 calculate D2E/DX2 analyti! ! D17 D(1,2,10,9) -86.3261 -3.2557 -179.6077 calculate D2E/DX2 analyti! ! D18 D(7,9,10,2) 8.2016 2.5012 -0.3581 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 53 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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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xjxlovelxl:http://emuch.net/bbs/viewthread.php?tid=1644147&fpage=1请仔细阅读，欢迎常来有奖版答疑 2010-02-07 14:36
smz2008(金币+1):谢谢! 2010-02-07 15:23
smz2008(金币+1):谢谢! 2010-02-07 15:23
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2楼2010-02-06 20:58:20
huamaoying
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3楼2010-02-07 13:31:33