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孟广昊

木虫 (小有名气)

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注册: 2010-09-11
性别: MM
专业: 理论和计算化学

[求助] Gaussian 09优化MOF Cu-BTC（HKUST-1)结构后，用同样的方法和基组计算其频率报错？已有1人参与

求助各位前辈和大侠，我用Gaussian 09 优化MOF Cu-BTC （HKUST-1)的结构后，用同样的方法和基组计算其频率却报错，不知道为什么而且应该怎么做？
以下是我的输入文件，用的是优化后正常结束的结构，中间橙色的是Cu原子，log文件结尾如下，请求各位前辈和大侠为菜鸟指点迷津！！！非常感谢！！！

%nprocshared=8
%mem=8GB
%chk=mgh2freq.chk
#p freq ub3lyp/6-311+g(d,p) geom=connectivity

mgh2freq

-8 1
C                4.38904000 4.29542000 1.20369400
C                4.89321500 4.78851900 0.00000000
C                3.39098200 3.31920700 1.20776400
C                4.38904000 4.29542000 -1.20369400
H                5.66851700 5.54687500 0.00000000
C                4.91446700 4.80926400 2.48724400
C                2.89035100 2.82954400 0.00000000
H                3.00181100 2.93840800 2.14393200
C                3.39098200 3.31920700 -1.20776400
C                4.91446700 4.80926400 -2.48724400
O                5.81113300 5.68697600 2.58240300
O                4.51815800 4.42118100 3.61691000
C                1.81952800 1.78159000 0.00000000
H                3.00181100 2.93840800 -2.14393200
O                5.81113300 5.68697600 -2.58240300
O                4.51815800 4.42118100 -3.61691000
O                1.40608900 1.37678000 1.12672100
O                1.40608900 1.37678000 -1.12672100
C                1.78172400 -1.81978800 0.00000000
C                2.82953900 -2.89077400 0.00000000
O                1.37699400 -1.40626300 -1.12671300
O                1.37699400 -1.40626300 1.12671300
C                3.31915000 -3.39147100 1.20774000
C                3.31915000 -3.39147100 -1.20774000
C                4.29518300 -4.38969500 1.20368500
H                2.93844800 -3.00225500 2.14393800
C                4.29518300 -4.38969500 -1.20368500
H                2.93844800 -3.00225500 -2.14393800
C                4.78820600 -4.89397200 0.00000000
C                4.80903500 -4.91514600 2.48723100
C                4.80903500 -4.91514600 -2.48723100
H                5.54642600 -5.66940700 0.00000000
O                5.68578300 -5.81276100 2.58237500
O                4.42186800 -4.51802400 3.61693000
O                5.68578300 -5.81276100 -2.58237500
O                4.42186800 -4.51802400 -3.61693000
C                -1.81990100 -1.78203600 0.00000000
C                -2.89074800 -2.82995500 0.00000000
O                -1.40647100 -1.37720600 -1.12671900
O                -1.40647100 -1.37720600 1.12671900
C                -3.39139300 -3.31960300 1.20776500
C                -3.39139300 -3.31960300 -1.20776500
C                -4.38947400 -4.29579300 1.20369500
H                -3.00221500 -2.93881500 2.14393500
C                -4.38947400 -4.29579300 -1.20369500
H                -3.00221500 -2.93881500 -2.14393500
C                -4.89366100 -4.78888000 0.00000000
C                -4.91491200 -4.80962800 2.48724500
C                -4.91491200 -4.80962800 -2.48724500
H                -5.66898200 -5.54721600 0.00000000
O                -5.81157600 -5.68734100 2.58240000
O                -4.51859400 -4.42155400 3.61691000
O                -4.51859400 -4.42155400 -3.61691000
O                -5.81157600 -5.68734100 -2.58240000
C                -1.78173000 1.81980900 0.00000000
C                -2.82924000 2.89106100 0.00000000
O                -1.37706100 1.40622500 1.12671900
O                -1.37706100 1.40622500 -1.12671900
C                -3.31871600 3.39187400 -1.20776500
C                -3.31871600 3.39187400 1.20776500
C                -4.29450600 4.39034400 -1.20369400
H                -2.93808900 3.00253600 -2.14393400
C                -4.29450600 4.39034400 1.20369400
H                -2.93808900 3.00253600 2.14393400
C                -4.78739300 4.89472700 0.00000000
C                -4.80821400 4.91590400 -2.48724500
C                -4.80821400 4.91590400 2.48724500
H                -5.54542100 5.67034900 0.00000000
O                -5.68479100 5.81367800 -2.58240600
O                -4.42112800 4.51861600 -3.61691000
O                -5.68479100 5.81367800 2.58240600
O                -4.42112800 4.51861600 3.61691000
Cu             -0.00024100 -0.00021400 -1.26830400
Cu             -0.00024100 -0.00021400 1.26830400

1 2 1.5 3 1.5 6 1.0
2 4 1.5 5 1.0
3 7 1.5 8 1.0
4 9 1.5 10 1.0
5
6 11 2.0 12 2.0
7 9 1.5 13 1.0
8
9 14 1.0
10 15 2.0 16 2.0
11
12
13 17 2.0 18 2.0
14
15
16
17
18
19 20 1.0 21 2.0 22 2.0
20 23 1.5 24 1.5
21
22
23 25 1.5 26 1.0
24 27 1.5 28 1.0
25 29 1.5 30 1.0
26
27 29 1.5 31 1.0
28
29 32 1.0
30 33 2.0 34 2.0
31 35 2.0 36 2.0
32
33
34
35
36
37 38 1.0 39 2.0 40 2.0
38 41 1.5 42 1.5
39
40
41 43 1.5 44 1.0
42 45 1.5 46 1.0
43 47 1.5 48 1.0
44
45 47 1.5 49 1.0
46
47 50 1.0
48 51 2.0 52 2.0
49 53 2.0 54 2.0
50
51
52
53
54
55 56 1.0 57 2.0 58 2.0
56 59 1.5 60 1.5
57
58
59 61 1.5 62 1.0
60 63 1.5 64 1.0
61 65 1.5 66 1.0
62
63 65 1.5 67 1.0
64
65 68 1.0
66 69 2.0 70 2.0
67 71 2.0 72 2.0
68
69
70
71
72
73
74

1.jpg