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寻找过渡态时出错Error termination request processed by link 9999.
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SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Error termination request processed by link 9999. Error termination via Lnk1e in /home/g09/l9999.exe at Sat Oct 31 16:11:20 2015. Job cpu time: 8 days 7 hours 23 minutes 41.7 seconds. File lengths (MBytes): RWF= 215 Int= 0 D2E= 0 Chk= 25 Scr= 1 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.039175 0.001800 NO RMS Displacement 0.008074 0.001200 NO Predicted change in Energy=-5.877443D-07 Optimization stopped. -- Number of steps exceeded, NStep= 252 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 1.1261 -DE/DX = 0.0 ! ! R2 R(1,32) 1.6617 -DE/DX = 0.0 ! ! R3 R(2,3) 1.36 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0763 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3848 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3837 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0881 -DE/DX = 0.0 ! ! R11 R(6,12) 1.4678 -DE/DX = 0.0 ! ! R12 R(9,30) 2.5976 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0921 -DE/DX = 0.0 ! ! R14 R(10,13) 1.477 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5304 -DE/DX = 0.0 ! ! R16 R(10,24) 1.0914 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3409 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3397 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0946 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0972 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5371 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0948 -DE/DX = 0.0 ! ! R23 R(18,20) 1.5332 -DE/DX = 0.0 ! ! R24 R(18,25) 1.0954 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0932 -DE/DX = 0.0 ! ! R26 R(20,22) 1.0953 -DE/DX = 0.0 ! ! R27 R(20,23) 1.093 -DE/DX = 0.0 ! ! R28 R(26,27) 1.0893 -DE/DX = 0.0 ! ! R29 R(26,28) 1.0926 -DE/DX = 0.0 ! ! R30 R(26,29) 1.5139 -DE/DX = 0.0 ! ! R31 R(26,42) 1.0925 -DE/DX = 0.0 ! ! R32 R(29,30) 1.2228 -DE/DX = 0.0 ! ! R33 R(29,31) 1.3215 -DE/DX = 0.0 ! ! R34 R(31,32) 1.4382 -DE/DX = 0.0 ! ! R35 R(32,40) 2.0931 -DE/DX = 0.0 ! ! R36 R(32,41) 4.1112 -DE/DX = 0.0 ! ! R37 R(33,34) 1.3661 -DE/DX = 0.0 ! ! R38 R(33,37) 1.0792 -DE/DX = 0.0 ! ! R39 R(33,41) 1.7364 -DE/DX = 0.0 ! ! R40 R(34,35) 1.4296 -DE/DX = 0.0 ! ! R41 R(34,38) 1.0827 -DE/DX = 0.0 ! ! R42 R(35,36) 1.3665 -DE/DX = 0.0 ! ! R43 R(35,39) 1.0825 -DE/DX = 0.0 ! ! R44 R(36,40) 1.0894 -DE/DX = 0.0 ! ! R45 R(36,41) 1.737 -DE/DX = 0.0 ! ! A1 A(14,1,32) 151.5106 -DE/DX = 0.0001 ! ! A2 A(3,2,4) 130.7567 -DE/DX = 0.0 ! ! A3 A(3,2,12) 106.9898 -DE/DX = 0.0 ! ! A4 A(4,2,12) 122.2523 -DE/DX = 0.0 ! ! A5 A(2,3,5) 130.5912 -DE/DX = 0.0 ! ! A6 A(2,3,13) 106.7439 -DE/DX = 0.0 ! ! A7 A(5,3,13) 122.6633 -DE/DX = 0.0 ! ! A8 A(7,6,8) 110.2082 -DE/DX = 0.0 ! ! A9 A(7,6,9) 110.7593 -DE/DX = 0.0 ! ! A10 A(7,6,12) 108.2473 -DE/DX = 0.0 ! ! A11 A(8,6,9) 108.1832 -DE/DX = 0.0 ! ! A12 A(8,6,12) 109.5271 -DE/DX = 0.0 ! ! A13 A(9,6,12) 109.9093 -DE/DX = 0.0 ! ! A14 A(11,10,13) 105.9186 -DE/DX = 0.0 ! ! A15 A(11,10,15) 110.4657 -DE/DX = 0.0 ! ! A16 A(11,10,24) 108.541 -DE/DX = 0.0 ! ! A17 A(13,10,15) 112.0587 -DE/DX = 0.0 ! ! A18 A(13,10,24) 107.4744 -DE/DX = 0.0 ! ! A19 A(15,10,24) 112.1134 -DE/DX = 0.0 ! ! A20 A(2,12,6) 126.11 -DE/DX = 0.0 ! ! A21 A(2,12,14) 109.2031 -DE/DX = 0.0 ! ! A22 A(6,12,14) 124.68 -DE/DX = 0.0 ! ! A23 A(3,13,10) 127.13 -DE/DX = 0.0 ! ! A24 A(3,13,14) 109.4507 -DE/DX = 0.0 ! ! A25 A(10,13,14) 123.4186 -DE/DX = 0.0 ! ! A26 A(1,14,12) 129.4429 -DE/DX = 0.0 ! ! A27 A(1,14,13) 122.9418 -DE/DX = 0.0 ! ! A28 A(12,14,13) 107.6124 -DE/DX = 0.0 ! ! A29 A(10,15,16) 108.1918 -DE/DX = 0.0 ! ! A30 A(10,15,17) 110.2356 -DE/DX = 0.0 ! ! A31 A(10,15,18) 112.6375 -DE/DX = 0.0 ! ! A32 A(16,15,17) 106.9571 -DE/DX = 0.0 ! ! A33 A(16,15,18) 109.2359 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.4108 -DE/DX = 0.0 ! ! A35 A(15,18,19) 107.916 -DE/DX = 0.0 ! ! A36 A(15,18,20) 114.5802 -DE/DX = 0.0 ! ! A37 A(15,18,25) 108.9323 -DE/DX = 0.0 ! ! A38 A(19,18,20) 109.119 -DE/DX = 0.0 ! ! A39 A(19,18,25) 106.1668 -DE/DX = 0.0 ! ! A40 A(20,18,25) 109.7784 -DE/DX = 0.0 ! ! A41 A(18,20,21) 112.1895 -DE/DX = 0.0 ! ! A42 A(18,20,22) 111.1968 -DE/DX = 0.0 ! ! A43 A(18,20,23) 110.7388 -DE/DX = 0.0 ! ! A44 A(21,20,22) 107.8871 -DE/DX = 0.0 ! ! A45 A(21,20,23) 107.1008 -DE/DX = 0.0 ! ! A46 A(22,20,23) 107.5111 -DE/DX = 0.0 ! ! A47 A(27,26,28) 109.6198 -DE/DX = 0.0 ! ! A48 A(27,26,29) 111.9228 -DE/DX = 0.0 ! ! A49 A(27,26,42) 109.7035 -DE/DX = 0.0 ! ! A50 A(28,26,29) 108.8961 -DE/DX = 0.0 ! ! A51 A(28,26,42) 107.674 -DE/DX = 0.0 ! ! A52 A(29,26,42) 108.9239 -DE/DX = 0.0 ! ! A53 A(26,29,30) 123.3718 -DE/DX = 0.0 ! ! A54 A(26,29,31) 110.9503 -DE/DX = 0.0 ! ! A55 A(30,29,31) 125.6779 -DE/DX = 0.0 ! ! A56 A(9,30,29) 174.2852 -DE/DX = 0.0 ! ! A57 A(29,31,32) 114.487 -DE/DX = 0.0 ! ! A58 A(1,32,31) 116.9085 -DE/DX = 0.0 ! ! A59 A(1,32,40) 110.929 -DE/DX = 0.0 ! ! A60 A(31,32,40) 114.7668 -DE/DX = 0.0001 ! ! A61 A(34,33,37) 128.5274 -DE/DX = 0.0 ! ! A62 A(34,33,41) 111.1403 -DE/DX = 0.0 ! ! A63 A(37,33,41) 120.327 -DE/DX = 0.0 ! ! A64 A(33,34,35) 112.7466 -DE/DX = 0.0 ! ! A65 A(33,34,38) 123.2537 -DE/DX = 0.0 ! ! A66 A(35,34,38) 123.9994 -DE/DX = 0.0 ! ! A67 A(34,35,36) 113.3268 -DE/DX = 0.0 ! ! A68 A(34,35,39) 123.8676 -DE/DX = 0.0 ! ! A69 A(36,35,39) 122.805 -DE/DX = 0.0 ! ! A70 A(35,36,40) 130.0859 -DE/DX = 0.0 ! ! A71 A(35,36,41) 110.7694 -DE/DX = 0.0 ! ! A72 A(40,36,41) 119.1282 -DE/DX = 0.0 ! ! A73 A(32,40,36) 160.2305 -DE/DX = 0.0 ! ! A74 A(33,41,36) 92.0161 -DE/DX = 0.0 ! ! A75 L(6,9,30,10,-1) 136.6798 -DE/DX = 0.0 ! ! A76 L(6,9,30,10,-2) 243.8045 -DE/DX = 0.0 ! ! D1 D(32,1,14,12) 167.3475 -DE/DX = 0.0 ! ! D2 D(32,1,14,13) -11.9581 -DE/DX = 0.0 ! ! D3 D(14,1,32,31) 167.6614 -DE/DX = 0.0 ! ! D4 D(14,1,32,40) -58.1463 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) -0.1286 -DE/DX = 0.0 ! ! D6 D(4,2,3,13) -179.6569 -DE/DX = 0.0 ! ! D7 D(12,2,3,5) 179.4796 -DE/DX = 0.0 ! ! D8 D(12,2,3,13) -0.0488 -DE/DX = 0.0 ! ! D9 D(3,2,12,6) 179.1396 -DE/DX = 0.0 ! ! D10 D(3,2,12,14) 0.0651 -DE/DX = 0.0 ! ! D11 D(4,2,12,6) -1.2114 -DE/DX = 0.0 ! ! D12 D(4,2,12,14) 179.7141 -DE/DX = 0.0 ! ! D13 D(2,3,13,10) -179.6809 -DE/DX = 0.0 ! ! D14 D(2,3,13,14) 0.0164 -DE/DX = 0.0 ! ! D15 D(5,3,13,10) 0.7445 -DE/DX = 0.0 ! ! D16 D(5,3,13,14) -179.5581 -DE/DX = 0.0 ! ! D17 D(7,6,30,29) 143.6138 -DE/DX = 0.0 ! ! D18 D(8,6,30,29) 60.4664 -DE/DX = 0.0 ! ! D19 D(12,6,30,29) -50.1887 -DE/DX = 0.0 ! ! D20 D(7,6,12,2) 8.3955 -DE/DX = 0.0 ! ! D21 D(7,6,12,14) -172.6674 -DE/DX = 0.0 ! ! D22 D(8,6,12,2) 128.584 -DE/DX = 0.0 ! ! D23 D(8,6,12,14) -52.4789 -DE/DX = 0.0 ! ! D24 D(9,6,12,2) -112.6918 -DE/DX = 0.0 ! ! D25 D(9,6,12,14) 66.2453 -DE/DX = 0.0 ! ! D26 D(11,10,13,3) -174.9913 -DE/DX = 0.0 ! ! D27 D(11,10,13,14) 5.3507 -DE/DX = 0.0 ! ! D28 D(15,10,13,3) 64.4861 -DE/DX = 0.0 ! ! D29 D(15,10,13,14) -115.172 -DE/DX = 0.0 ! ! D30 D(24,10,13,3) -59.1138 -DE/DX = 0.0 ! ! D31 D(24,10,13,14) 121.2281 -DE/DX = 0.0 ! ! D32 D(11,10,15,16) -63.0043 -DE/DX = 0.0 ! ! D33 D(11,10,15,17) -179.6414 -DE/DX = 0.0 ! ! D34 D(11,10,15,18) 57.8452 -DE/DX = 0.0 ! ! D35 D(13,10,15,16) 54.8419 -DE/DX = 0.0 ! ! D36 D(13,10,15,17) -61.7952 -DE/DX = 0.0 ! ! D37 D(13,10,15,18) 175.6914 -DE/DX = 0.0 ! ! D38 D(24,10,15,16) 175.7976 -DE/DX = 0.0 ! ! D39 D(24,10,15,17) 59.1605 -DE/DX = 0.0 ! ! D40 D(24,10,15,18) -63.3529 -DE/DX = 0.0 ! ! D41 D(2,12,14,1) -179.4435 -DE/DX = 0.0 ! ! D42 D(2,12,14,13) -0.0549 -DE/DX = 0.0 ! ! D43 D(6,12,14,1) 1.4658 -DE/DX = 0.0 ! ! D44 D(6,12,14,13) -179.1456 -DE/DX = 0.0 ! ! D45 D(3,13,14,1) 179.4613 -DE/DX = 0.0 ! ! D46 D(3,13,14,12) 0.0239 -DE/DX = 0.0 ! ! D47 D(10,13,14,1) -0.8278 -DE/DX = 0.0 ! ! D48 D(10,13,14,12) 179.7348 -DE/DX = 0.0 ! ! D49 D(10,15,18,19) -172.4022 -DE/DX = 0.0 ! ! D50 D(10,15,18,20) 65.8348 -DE/DX = 0.0 ! ! D51 D(10,15,18,25) -57.5516 -DE/DX = 0.0 ! ! D52 D(16,15,18,19) -52.152 -DE/DX = 0.0 ! ! D53 D(16,15,18,20) -173.915 -DE/DX = 0.0 ! ! D54 D(16,15,18,25) 62.6987 -DE/DX = 0.0 ! ! D55 D(17,15,18,19) 64.622 -DE/DX = 0.0 ! ! D56 D(17,15,18,20) -57.141 -DE/DX = 0.0 ! ! D57 D(17,15,18,25) 179.4727 -DE/DX = 0.0 ! ! D58 D(15,18,20,21) -65.1889 -DE/DX = 0.0 ! ! D59 D(15,18,20,22) 55.7391 -DE/DX = 0.0 ! ! D60 D(15,18,20,23) 175.2062 -DE/DX = 0.0 ! ! D61 D(19,18,20,21) 173.7073 -DE/DX = 0.0 ! ! D62 D(19,18,20,22) -65.3648 -DE/DX = 0.0 ! ! D63 D(19,18,20,23) 54.1024 -DE/DX = 0.0 ! ! D64 D(25,18,20,21) 57.7426 -DE/DX = 0.0 ! ! D65 D(25,18,20,22) 178.6705 -DE/DX = 0.0 ! ! D66 D(25,18,20,23) -61.8623 -DE/DX = 0.0 ! ! D67 D(27,26,29,30) -179.4826 -DE/DX = 0.0 ! ! D68 D(27,26,29,31) 0.5202 -DE/DX = 0.0 ! ! D69 D(28,26,29,30) 59.163 -DE/DX = 0.0 ! ! D70 D(28,26,29,31) -120.8342 -DE/DX = 0.0 ! ! D71 D(42,26,29,30) -58.0041 -DE/DX = 0.0 ! ! D72 D(42,26,29,31) 121.9988 -DE/DX = 0.0 ! ! D73 D(26,29,30,9) 120.3927 -DE/DX = 0.0 ! ! D74 D(31,29,30,9) -59.6105 -DE/DX = 0.0 ! ! D75 D(26,29,31,32) 179.7226 -DE/DX = 0.0 ! ! D76 D(30,29,31,32) -0.2745 -DE/DX = 0.0 ! ! D77 D(29,31,32,1) 3.7993 -DE/DX = 0.0 ! ! D78 D(29,31,32,40) -128.6787 -DE/DX = 0.0 ! ! D79 D(1,32,40,36) 30.686 -DE/DX = 0.0 ! ! D80 D(31,32,40,36) 165.9258 -DE/DX = 0.0 ! ! D81 D(37,33,34,35) -179.4595 -DE/DX = 0.0 ! ! D82 D(37,33,34,38) 0.362 -DE/DX = 0.0 ! ! D83 D(41,33,34,35) -0.3021 -DE/DX = 0.0 ! ! D84 D(41,33,34,38) 179.5195 -DE/DX = 0.0 ! ! D85 D(34,33,41,36) 0.2556 -DE/DX = 0.0 ! ! D86 D(37,33,41,36) 179.492 -DE/DX = 0.0 ! ! D87 D(33,34,35,36) 0.2007 -DE/DX = 0.0 ! ! D88 D(33,34,35,39) 179.9254 -DE/DX = 0.0 ! ! D89 D(38,34,35,36) -179.6193 -DE/DX = 0.0 ! ! D90 D(38,34,35,39) 0.1054 -DE/DX = 0.0 ! ! D91 D(34,35,36,40) -178.482 -DE/DX = 0.0 ! ! D92 D(34,35,36,41) -0.0032 -DE/DX = 0.0 ! ! D93 D(39,35,36,40) 1.7899 -DE/DX = 0.0 ! ! D94 D(39,35,36,41) -179.7313 -DE/DX = 0.0 ! ! D95 D(35,36,40,32) 120.657 -DE/DX = 0.0 ! ! D96 D(41,36,40,32) -57.7147 -DE/DX = 0.0 ! ! D97 D(35,36,41,33) -0.1415 -DE/DX = 0.0 ! ! D98 D(40,36,41,33) 178.5262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.598353 -1.398878 -0.244731 2 6 0 -0.419681 0.979575 0.559271 3 6 0 -1.501198 1.688605 0.138160 4 1 0 0.536145 1.308979 0.928443 5 1 0 -1.660609 2.750733 0.074987 6 6 0 0.127462 -1.494940 0.773015 7 1 0 1.021849 -1.107375 1.258735 8 1 0 -0.395950 -2.177735 1.438568 9 1 0 0.385838 -2.036853 -0.134424 10 6 0 -3.816487 1.048523 -0.752395 11 1 0 -4.315020 0.080275 -0.834242 12 7 0 -0.746185 -0.361487 0.446705 13 7 0 -2.466399 0.765756 -0.224249 14 6 0 -1.993796 -0.473002 -0.031879 15 6 0 -3.766326 1.741720 -2.115833 16 1 0 -3.164107 1.125196 -2.790742 17 1 0 -3.259537 2.711089 -2.030254 18 6 0 -5.161583 1.946930 -2.727195 19 1 0 -5.030387 2.319721 -3.748217 20 6 0 -6.062002 2.915064 -1.950943 21 1 0 -6.317531 2.535256 -0.958200 22 1 0 -5.578951 3.889914 -1.824156 23 1 0 -7.002079 3.080627 -2.483484 24 1 0 -4.341696 1.647201 -0.006127 25 1 0 -5.656033 0.973783 -2.819014 26 6 0 -2.773883 -5.502204 -1.400671 27 1 0 -3.775431 -5.830040 -1.676184 28 1 0 -2.397972 -6.121308 -0.582550 29 6 0 -2.753111 -4.051904 -0.967053 30 8 0 -1.733779 -3.463911 -0.634506 31 8 0 -3.967439 -3.531642 -0.999689 32 8 0 -4.036995 -2.154149 -0.592112 33 6 0 -6.615685 0.018243 3.740495 34 6 0 -7.679650 -0.141849 2.898730 35 6 0 -7.338634 -0.851808 1.705713 36 6 0 -6.025346 -1.226183 1.655528 37 1 0 -6.587958 0.503313 4.704175 38 1 0 -8.672463 0.229198 3.119581 39 1 0 -8.043922 -1.079410 0.916690 40 1 0 -5.474952 -1.751273 0.875748 41 16 0 -5.182214 -0.708174 3.083068 42 1 0 -2.097857 -5.628094 -2.249539 |
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%nprocshared=10 %mem=12GB %chk=1025-9-a.chk # opt=(ts,modredundant,noeigen,maxcycle=400,maxstep=40) freq=noraman b3lyp/6-311++g(d,p) pop=(nbo,full,reg) geom=connectivity Title Card Required 0 1 H -2.06891522 -0.79359614 -0.15920265 C 0.56103888 1.55827993 -0.19209640 C -0.51477712 2.36383693 -0.19238440 H 1.61082588 1.85476793 -0.19181440 H -0.52613412 3.45463293 -0.19210240 C 0.86365815 -1.16060772 -0.25079575 H 1.33194417 -1.11531188 -1.21181422 H 1.56586867 -1.52130599 0.47149030 H 0.02433186 -1.82285752 -0.29388378 C -3.23578905 1.75829956 -0.20823692 H -3.57015104 0.99364036 0.46138862 N 0.03306104 0.13576804 -0.21735454 N -1.73028018 1.38960599 -0.21108435 C -1.32897390 0.11115495 -0.20030411 C -3.89000423 1.93320609 -1.58021003 H -3.68604423 0.92854314 -1.88672704 H -3.11676681 2.57966500 -1.93950762 C -5.40860832 2.18902169 -1.58017622 H -5.56322095 1.89350535 -2.59686941 C -5.76287720 3.67016766 -1.35148389 H -5.33053731 3.91490825 -0.40381081 H -5.23112712 4.17897325 -2.12818121 H -6.78903744 3.97304038 -1.36426127 H -2.90633286 2.60642041 0.35483470 H -5.96499102 1.38619453 -1.08152030 C -3.66012904 -5.94870263 -0.30872326 H -4.72756441 -5.89186716 -0.26127373 H -3.07023477 -6.24133406 0.53465779 C -3.16539526 -4.51530379 -0.32967966 O -1.98474787 -4.18383974 -0.36124246 O -4.19469987 -3.68803080 -0.40818396 O -4.73637558 -2.20418786 0.59266446 C -7.21895780 -0.47651394 2.07182821 C -8.46376828 -1.05671909 1.79127174 C -8.21209168 -2.27660590 1.07895788 C -6.82187779 -2.40062650 0.94817935 H -6.97776707 0.44866194 2.59372818 H -9.43593740 -0.65854624 2.06178592 H -8.95857383 -2.97228090 0.71069631 H -6.22848861 -3.18117753 0.47377960 S -6.22330475 -1.30057403 1.55539700 H -3.62615380 -6.74482178 -1.05851145 1 2 3 2.0 4 1.0 12 1.0 3 5 1.0 13 1.0 4 5 6 7 1.0 8 1.0 9 1.0 12 1.0 7 8 9 10 11 1.0 13 1.0 15 1.0 24 1.0 11 12 14 1.5 13 14 1.5 14 15 16 1.0 17 1.0 18 1.0 16 17 18 19 1.0 20 1.0 25 1.0 19 20 21 1.0 22 1.0 23 1.0 21 22 23 24 25 26 27 1.0 28 1.0 42 1.0 29 1.0 27 28 29 31 1.5 30 2.0 30 31 32 33 34 2.0 37 1.0 41 1.0 34 35 1.0 38 1.0 35 36 2.0 39 1.0 36 40 1.0 41 1.0 37 38 39 40 41 42 B 31 32 a B 32 41 a |
2楼2015-10-31 18:50:22