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标题: Severe Error Message # 2070 ！ [打印本页]

作者
Author: fankui1990129 时间: 2015-6-9 12:29
标题: Severe Error Message # 2070 ！
我和朋友一起在学高斯，今天又遇到问题。请问这个错误的原因是？

下面是输入文件
# freq utpsstpss/genecp geom=connectivity

Title Card Required

-2 4
Co                0.13425000 0.02916600 0.00344500
N                1.74647700 -1.20882900 0.23135500
C                2.85484400 -0.84166700 0.98060200
C                2.03088400 -2.48496200 -0.18533200
C                3.74031200 -1.90634900 0.97258800
H                2.92446900 0.14898700 1.41712600
H                4.72029700 -1.97820900 1.44182100
N                -1.00116800 -0.29973000 -1.65163900
C                -2.01585900 -1.17515800 -1.95799400
C                -0.83748300 0.45177000 -2.80589300
C                -1.75470900 -0.00627300 -3.73703100
H                -0.09682700 1.24289300 -2.84763500
H                -1.92683900 0.34881000 -4.75193500
N                1.03405100 1.84106600 -0.26952500
C                0.65510700 3.12479200 0.02954000
C                2.24699600 1.98929300 -0.92694500
C                2.53194500 3.34336600 -0.98404700
H                2.80527600 1.12089300 -1.25965500
H                3.40289600 3.83710600 -1.41231900
C                -0.40858200 -0.68126500 2.86996900
C                -2.25258100 0.15787400 2.06450600
C                -1.38915300 -0.66274900 3.84784200
H                0.61823200 -1.03109900 2.88165700
H                -1.32621500 -1.00740900 4.87891700
N                1.52356200 4.07032100 -0.37562500
N                -2.56260700 -0.13369300 3.34134500
N                -2.50701600 -1.03763900 -3.20343200
N                3.22280500 -2.95293000 0.23076200
C                -0.63700600 3.44688500 0.72663000
H                -0.82011500 2.76422800 1.56661000
H                -0.59845600 4.47886200 1.09813300
H                -1.50215900 3.36251000 0.04899300
C                -3.22670000 0.78200800 1.10211900
H                -2.89484600 0.63517800 0.06738300
H                -4.22305900 0.33392700 1.22274500
H                -3.33519000 1.86616900 1.27025800
C                -2.51349100 -2.20503000 -0.98001200
H                -2.11570800 -3.20895700 -1.20164000
H                -2.21171800 -1.94221000 0.04107600
H                -3.60983000 -2.27423400 -1.01894500
C                1.07642000 -3.30127400 -1.01191800
H                0.31510800 -3.80006800 -0.38968900
H                0.54141100 -2.67423300 -1.73590900
H                1.63232700 -4.08275000 -1.54636000
N                -0.96031700 -0.15220000 1.71227600

1
2 3 1.0 4 1.5
3 5 2.0 6 1.0
4 28 1.5 41 1.0
5 7 1.0 28 1.0
6
7
8 9 1.5 10 1.0
9 27 1.5 37 1.0
10 11 2.0 12 1.0
11 13 1.0 27 1.0
12
13
14 15 1.5 16 1.0
15 25 1.5 29 1.0
16 17 2.0 18 1.0
17 19 1.0 25 1.0
18
19
20 22 2.0 23 1.0 45 1.0
21 26 1.5 33 1.0 45 1.5
22 24 1.0 26 1.0
23
24
25
26
27
28
29 30 1.0 31 1.0 32 1.0
30
31
32
33 34 1.0 35 1.0 36 1.0
34
35
36
37 38 1.0 39 1.0 40 1.0
38
39
40
41 42 1.0 43 1.0 44 1.0
42
43
44
45

Co 2
LANL2DZ
****
C H N O 0
6-31G(d,p)
****

Co 2
LANL2DZ

作者
Author: sobereva 时间: 2015-6-9 13:48
把Co 2改成Co 0，或者只写Co

并且C H N O 0改成C H N 0，因为你的体系没有O

作者
Author: fankui1990129 时间: 2015-6-9 14:52

sobereva 发表于 2015-6-9 13:48
把Co 2改成Co 0，或者只写Co

并且C H N O 0改成C H N 0，因为你的体系没有O

再次感谢！！

作者
Author: kuyeshizui 时间: 2015-6-9 15:20

fankui1990129 发表于 2015-6-9 14:52
再次感谢！！

明白了魁哥

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