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longyun80

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 2195
红花: 1
帖子: 291
在线: 27.7小时
虫号: 269596
注册: 2006-08-05
性别: GG
专业: 力学中的基本问题和方法

[交流] 【求助】Problem with the distance matrix 已有2人参与

我在用oniom优化一个分子筛晶体结构的时候，计算终止并提示Problem with the distance matrix. 有一部分原子时固定的，结构我是从CIF文件转化来的，请问如何解决这个问题，能继续优化下去？下面是输入的文件：
%chk=G:\gaussian in and out\new28T\32-1.chk
%mem=6MW
%nproc=1
# opt oniom(b3lyp/6-31g(d):uff) geom=connectivity

Title Card Required

0 2 0 2 0 2
Al-Al3          0 1.497500 -2.492900 -0.110100 H
Si-Si3          -1 1.497500 5.057300 -0.110100 L
Si-Si3          -1 -1.584500 -4.902700 4.436500 L
Si-Si3          -1  -6.245600 5.702900 -0.318200 L
Si-Si3          0  3.789400 -3.138500 -2.065400 H
Si-Si3          -1 3.789400 5.702900 -2.065400 L
Si-Si3          -1 -6.245600 -3.138500 -0.318200 L
Si-Si3          -1 -5.639200 5.063400 2.581900 L
Si-Si3          -1 -5.639200 -2.499000 2.581900 L
Si-Si3          -1 -4.482800 -4.896600 -4.128100 L
Si-Si3          -1 -2.492200 4.985600 2.600700 L
Si-Si3          0 2.405200 -4.974400 1.725700 H
Si-Si3          -1 -2.492200 -2.421200 2.600700 L
Si-Si3          -1 -1.504900 5.709000 -0.281900 L
Si-Si3          -1 1.417900 -4.251000 4.608300 L
Si-Si3          0 -1.504900 -3.144600 -0.281900 H
Si-Si3          -1 -3.825000 5.120500 -2.197000 L
Si-Si3          -1 6.210000 -2.556100 -0.186600 L
Si-Si3          -1 6.210000 5.120500 -0.186600 L
Si-Si3          -1 -3.825000 -2.556100 -2.197000 L
Si-Si3          -1 -1.584500 2.885900 4.501000 L
Si-Si3          -1 1.497500 -7.074100 -0.174600 L
Si-Si3          -1 -1.584500 -0.321500 4.501000 L
Si-Si3          -1 -4.563700 2.832400 -4.055600 L
Si-Si3          -1 5.471300 -0.268000 1.672000 L
Si-Si3          -1 5.471300 2.832400 1.672000 L
Si-Si3          -1 -4.563700 -0.268000 -4.055600 L
Si-Si3          0 2.362400 -0.253400 1.802200 H
Si-Si3          -1 2.362400 2.817800 1.802200 L
Si-Si3          -1 -2.449400 -7.142200 2.524200 L
Si-Si3          -1 1.365200 -1.100800 4.613700 L
Si-Si3          -1 1.365200 3.665200 4.613700 L
Si-Si3          -1 -1.452200 -6.294800 -0.287300 L
O-O_3          0 2.509300 -2.372600 -1.330000 H
O-O_3          -1 2.509300 4.937000 -1.330000 L
O-O_3          -1 -6.255400 5.025700 1.141900 L
O-O_3          -1 3.779600 -2.461300 -3.525500 L H-H_    5
O-O_3          -1 -6.255400 -2.461300 1.141900 L
O-O_3          -1 -4.043000 5.057300 2.516100 L
O-O_3          -1 -4.043000 -2.492900 2.516100 L
O-O_3          -1 -2.050000 5.124200 1.066800 L
O-O_3          -1 1.963000 -4.835800 3.259600 L H-H_    12
O-O_3          -1 -2.050000 -2.559800 1.066800 L H-H_    16
O-O_3          -1 -2.417500 5.082900 -1.456200 L
O-O_3          -1 -2.417500 -2.518500 -1.456200 L H-H_    16
O-O_3          -1 -4.874800 5.385600 -1.081800 L
O-O_3          -1 5.160200 -2.821200 -1.301800 L H-H_    5
O-O_3          -1 5.160200 5.385600 -1.301800 L
O-O_3          -1 -4.874800 -2.821200 -1.081800 L
O-O_3          -1 3.932800 -0.627900 1.728400 L H-H_    28
O-O_3          -1 3.932800 3.192300 1.728400 L
O-O_3          -1 1.780500 -0.406600 3.171000 L H-H_    28
O-O_3          -1 1.780500 2.971000 3.171000 L
O-O_3          -1 -1.867500 -6.989000 1.155400 L
O-O_3          -1 1.541600 -2.649800 4.502300 L
O-O_3          -1 -1.628600 -4.745800 -0.175900 L H-H_    16
O-O_3          0 1.780500 -1.192000 0.646700 H
O-O_3          -1 1.780500 3.756400 0.646700 L
O-O_3          -1 -1.867500 -6.203600 3.679700 L
O-O_3          0 1.642100 -3.675900 1.058700 H
O-O_3          -1 -1.729100 -3.719700 3.267700 L
O-O_3          -1 -2.099000 3.672500 3.248900 L
O-O_3          -1 2.012000 -6.287500 1.077500 L H-H_    12
O-O_3          -1 -2.099000 -1.108100 3.248900 L
O-O_3          -1 -3.750300 3.682200 -2.968600 L
O-O_3          -1 6.284700 -1.117800 0.585000 L
O-O_3          -1 6.284700 3.682200 0.585000 L
O-O_3          -1 -3.750300 -1.117800 -2.968600 L
O-O_3          -1 -4.131200 -3.638200 -3.231600 L
O-O_3          -1 -0.011700 5.416000 -0.596000 L
O-O_3          -1 -0.075300 -4.544000 4.922400 L
O-O_3          0 -0.011700 -2.851600 -0.596000 H
O-O_3          -1 -0.075300 -0.580400 4.951900 L
O-O_3          -1 -0.075300 3.144800 4.951900 L
O-O_3          -1 -0.011700 -6.815200 -0.625500 L
O-O_3          -1 -1.495100 1.282200 4.172200 L
O-O_3          -1 -4.337000 1.282200 -3.755100 L
O-O_3          -1 5.698000 1.282200 1.371400 L
O-O_3          -1 2.141900 1.282200 1.384800 L H-H_    28
Si-Si3          -1 4.396000 -2.498600 -4.965500 L
H-H_          -1 -2.625600 -4.699000 5.481300 L
H-H_          -1 -2.496300 3.132400 5.652000 L
H-H_          -1 -2.496300 -0.568000 5.652000 L
H-H_          -1 3.781600 -1.427100 -5.797200 L
H-H_          -1 4.107600 -3.816500 -5.595700 L
H-H_          -1 5.863200 -2.257800 -4.884600 L
H-H_          -1  -3.930961 -6.088186 -3.467422 L
H-H_          -1 -5.951542 -4.902213 -4.188646 L
H-H_          -1 -3.904851 -4.932440 -5.479244 L
H-H_          -1 -3.956179 -0.646239 -5.339638 L
H-H_          -1 -5.994147 -0.602623 -4.108039 L
H-H_          -1 -3.956179 3.210639 -5.339638 L
H-H_          -1 -5.994147 3.167023 -4.108039 L
H-H_          -1 3.749102 7.171995 -2.097583 L
H-H_          -1 3.780450 5.084407 -3.398924 L
H-H_          -1 6.079173 -0.645773 2.956008 L
H-H_          -1 6.079183 3.210088 2.956029 L
H-H_          -1 3.871456 -4.906609 1.805688 L H-H_    12
H-H_          -1 5.915442 -3.597056 0.808662 L
H-H_          -1 7.510462 -2.521359 -0.871064 L
H-H_          -1 7.510462 5.085759 -0.871064 L
H-H_          -1 5.915442 6.161456 0.808662 L
H-H_          -1 2.249266 -4.821368 5.678071 L
H-H_          -1 1.417343 -8.512002 0.120207 L
H-H_          -1 -2.247638 -8.547306 2.906130 L
H-H_          -1 -3.877811 -6.801561 2.591327 L
H-H_          -1 -5.965375 -3.666403 3.413573 L
H-H_          -1 -6.191039 -1.307414 3.242578 L
H-H_          -1 -6.286277 -4.607584 -0.286009 L
H-H_          -1 -7.377035 -2.461548 -0.968194 L
H-H_          -1 -2.467641 -6.530165 -1.323824 L
H-H_          -1 2.393100 -6.730927 -1.288617 L
H-H_          -1 3.748723 -4.607584 -2.097591 L H-H_    5
H-H_          -1 1.624838 6.099073 0.919168 L
H-H_          -1 1.531105 5.122045 4.508928 L
H-H_          -1 2.380688 3.429825 5.650176 L
H-H_          -1 2.380688 -0.865425 5.650176 L
H-H_          -1 -6.191039 3.871814 3.242578 L
H-H_          -1 -5.965375 6.230803 3.413573 L
H-H_          -1 -7.377035 5.025948 -0.968194 L
H-H_          -1 -6.285898 7.171995 -0.286017 L
H-H_          -1 -4.119558 6.161456 -3.192262 L
H-H_          -1 -1.618258 7.171421 -0.185075 L
H-H_          -1 -1.811197 6.144402 3.195942 L

1 34 1.0 57 1.0 60 1.0 72 1.0
2 35 1.0 58 1.0 70 1.0 114 1.0
3 59 1.0 61 1.0 71 1.0 81 1.0
4 36 1.0 46 1.0 120 1.0 121 1.0
5 34 1.0 37 1.0 47 1.0 113 1.0
6 35 1.0 48 1.0 94 1.0 95 1.0
7 38 1.0 49 1.0 109 1.0 110 1.0
8 36 1.0 39 1.0 118 1.0 119 1.0
9 38 1.0 40 1.0 107 1.0 108 1.0
10 69 1.0 87 1.0 88 1.0 89 1.0
11 39 1.0 41 1.0 62 1.0 124 1.0
12 42 1.0 60 1.0 63 1.0 98 1.0
13 40 1.0 43 1.0 61 1.0 64 1.0
14 41 1.0 44 1.0 70 1.0 123 1.0
15 42 1.0 55 1.0 71 1.0 103 1.0
16 43 1.0 45 1.0 56 1.0 72 1.0
17 44 1.0 46 1.0 65 1.0 122 1.0
18 47 1.0 66 1.0 99 1.0 100 1.0
19 48 1.0 67 1.0 101 1.0 102 1.0
20 45 1.0 49 1.0 68 1.0 69 1.0
21 62 1.0 74 1.0 76 1.0 82 1.0
22 63 1.0 75 1.0 104 1.0 112 1.0
23 64 1.0 73 1.0 76 1.0 83 1.0
24 65 1.0 77 1.0 92 1.0 93 1.0
25 50 1.0 66 1.0 78 1.0 96 1.0
26 51 1.0 67 1.0 78 1.0 97 1.0
27 68 1.0 77 1.0 90 1.0 91 1.0
28 50 1.0 52 1.0 57 1.0 79 1.0
29 51 1.0 53 1.0 58 1.0 79 1.0
30 54 1.0 59 1.0 105 1.0 106 1.0
31 52 1.0 55 1.0 73 1.0 117 1.0
32 53 1.0 74 1.0 115 1.0 116 1.0
33 54 1.0 56 1.0 75 1.0 111 1.0
34
35
36
37 80 1.0
38
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80 84 1.0 85 1.0 86 1.0
81
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请各位高手帮忙啊，不胜感激