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wanfei金虫 (小有名气)
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[交流]
【求助】高斯频率计算总是死
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我 算的高斯频率计算总是死,不 知道 为什么,总是 出现 这个不 知道 什么 原因. 结构 都 优化 好 了，导出来 只算频率也 不行, Leave Link 1110 at Mon Nov 30 03:12:14 2009, MaxMem= 6291456 cpu: 25665.0 (Enter C:\G98W\l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 6291456 Using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 2 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. 147 vectors were produced by pass 0. AX will form 2 AO Fock derivatives at one time. 147 vectors were produced by pass 1. 147 vectors were produced by pass 2. 147 vectors were produced by pass 3. CalDSu exits because no D1Ps are significant. writwa [ Last edited by cadick on 2009-12-10 at 23:30 ] |
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2楼2009-12-01 22:26:22
wanfei
金虫 (小有名气)
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dongdong3881(金币+1,VIP+0):鼓励一下啊 12-2 16:32
dongdong3881(金币+1,VIP+0):鼓励一下啊 12-2 16:32
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上面 的 就是 输出文件 啊，这是 输入文件 %chk=1-G-1.chk %mem=6MW %nproc=2 #P b3lyp/6-31g* nosymm freq Title Card Required 0 2 H C 1 B1 O 2 B2 1 A1 C 2 B3 1 A2 3 D1 C 3 B4 2 A3 1 D2 H 3 B5 2 A4 1 D3 C 4 B6 2 A5 1 D4 C 5 B7 3 A6 2 D5 H 4 B8 2 A7 1 D6 C 7 B9 4 A8 2 D7 C 8 B10 5 A9 3 D8 O 8 B11 5 A10 3 D9 O 10 B12 7 A11 4 D10 H 11 B13 8 A12 5 D11 C 10 B14 7 A13 4 D12 H 12 B15 8 A14 5 D13 C 13 B16 10 A15 7 D14 C 15 B17 10 A16 7 D15 O 15 B18 10 A17 7 D16 C 17 B19 13 A18 10 D17 C 17 B20 13 A19 10 D18 H 18 B21 15 A20 10 D19 H 19 B22 15 A21 10 D20 C 20 B23 17 A22 13 D21 C 21 B24 17 A23 13 D22 H 20 B25 17 A24 13 D23 C 25 B26 21 A25 17 D24 O 24 B27 20 A26 17 D25 O 25 B28 21 A27 17 D26 H 27 B29 25 A28 21 D27 H 29 B30 25 A29 21 D28 H 28 B31 24 A30 20 D29 H 28 B32 24 A31 20 D30 C 28 B33 24 A32 20 D31 N 34 B34 28 A33 24 D32 N 34 B35 28 A34 24 D33 C 35 B36 34 A35 28 D34 C 36 B37 34 A36 28 D35 H 36 B38 34 A37 28 D36 C 37 B39 35 A38 34 D37 N 38 B40 36 A39 34 D38 N 40 B41 37 A40 35 D39 O 40 B42 37 A41 35 D40 C 41 B43 38 A42 36 D41 H 42 B44 40 A43 37 D42 N 44 B45 41 A44 38 D43 H 46 B46 44 A45 41 D44 H 46 B47 44 A46 41 D45 B1 1.08833324 B2 2.46110942 B3 1.39462924 B4 1.37943134 B5 0.96913694 B6 1.41633211 B7 1.40414930 B8 1.08399812 B9 1.44942448 B10 1.38202154 B11 1.38281148 B12 1.38209708 B13 1.08418916 B14 1.40293415 B15 0.97410918 B16 1.36918058 B17 1.38621052 B18 1.37498000 B19 1.38726677 B20 1.41546673 B21 1.08518442 B22 0.97114790 B23 1.39871249 B24 1.41363697 B25 1.08534693 B26 1.39101451 B27 1.36315938 B28 1.36894550 B29 1.08659023 B30 0.96928730 B31 0.96972448 B32 6.39926009 B33 6.17764109 B34 1.30698730 B35 1.38516675 B36 1.38279774 B37 1.37103830 B38 1.01001207 B39 1.43903704 B40 1.35674787 B41 1.42792008 B42 1.22490727 B43 1.31511256 B44 1.01788445 B45 1.37483665 B46 1.01365694 B47 1.01134296 A1 92.62973698 A2 119.84147241 A3 27.44021358 A4 82.57306800 A5 120.93380393 A6 115.35525783 A7 118.37454016 A8 123.14755554 A9 121.13083360 A10 118.78824331 A11 112.74617798 A12 119.81245126 A13 128.69545578 A14 107.18223964 A15 122.31555422 A16 120.99196663 A17 121.71318240 A18 116.55507764 A19 119.80978576 A20 117.85784441 A21 108.46410050 A22 117.56036690 A23 116.56237245 A24 120.83674865 A25 121.14307990 A26 117.12875219 A27 121.65184690 A28 118.78854575 A29 108.97103537 A30 108.94227906 A31 116.26070008 A32 108.40192575 A33 32.16330357 A34 138.69670436 A35 104.50727886 A36 106.75679558 A37 127.80205738 A38 130.49922016 A39 125.86749670 A40 109.79347648 A41 130.98377411 A42 112.09915314 A43 115.25988985 A44 120.06568743 A45 116.15259621 A46 113.38882609 D1 179.26838762 D2 179.25384486 D3 9.00270613 D4 -179.18711995 D5 -178.66495272 D6 -4.25978872 D7 179.70858163 D8 179.74552657 D9 -0.26277894 D10 -161.82754548 D11 -176.98867769 D12 22.39398731 D13 14.08317936 D14 175.08874489 D15 -176.94680691 D16 3.67204616 D17 -177.93436255 D18 2.56522964 D19 -175.29078490 D20 25.92723537 D21 179.35318616 D22 -178.05181276 D23 -1.30783098 D24 -2.07030586 D25 -179.72758706 D26 178.67551530 D27 179.77582356 D28 -15.33466485 D29 -179.59648467 D30 -41.15468196 D31 -35.06993025 D32 59.23590887 D33 13.86936853 D34 -149.47543425 D35 24.36287812 D36 -155.44044806 D37 179.53061518 D38 -178.74971918 D39 178.73194811 D40 -1.52085015 D41 -179.61919502 D42 -177.09506612 D43 178.12110906 D44 152.54655847 D45 15.51846499 1 2 1.0 2 4 1.5 5 1.5 3 5 1.0 6 1.0 4 7 1.5 9 1.0 5 8 1.5 6 7 10 1.0 11 1.5 8 11 2.0 12 1.0 9 10 13 1.0 15 1.5 11 14 1.0 12 16 1.0 13 17 1.0 14 15 18 1.5 19 1.0 16 17 20 1.5 21 1.5 18 21 1.5 22 1.0 19 23 1.0 20 24 1.5 26 1.0 21 25 1.5 22 23 24 27 1.5 28 1.0 25 27 1.5 29 1.0 26 27 30 1.0 28 32 1.0 29 31 1.0 30 31 32 33 34 1.0 34 35 2.0 36 1.0 35 37 1.0 36 38 1.5 39 1.0 37 38 1.5 40 1.5 38 41 1.5 39 40 42 1.0 43 2.0 41 44 2.0 42 44 1.5 45 1.0 43 44 46 1.5 45 46 47 1.0 48 1.0 47 |
3楼2009-12-02 09:25:41