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eng.wang

金虫 (小有名气)

应助: 0 (幼儿园)
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在线: 42.2小时
虫号: 1687839
注册: 2012-03-13
性别: GG
专业: 计算机网络

[求助] raman光谱计算问题！

请各位大神帮忙，下面是计算程序，需要计算偶氮的raman光谱，已经算了十多天还没有结果，不知道问题出在哪里，请大家帮忙分析一下，非常感谢，基于linux，硬盘2T,内存4G，I5四核用了三核
%chk=azo.chk
%mem=4096mb
%nprocshared=3
#p opt freq b3lyp/6-311++g(d,p) scrf=(solvent=dmso,pcm) geom=connectivity rmp3  test
[No Title]
0 1

C                1.48310000 -1.85500000 0.51810000
C                1.93870000 -3.07470000 0.84730000
C                1.07990000 -4.07570000 1.08900000
C                -0.23810000 -3.84760000 0.99910000
C                -0.68670000 -2.62620000 0.66970000
C                0.16100000 -1.60740000 0.42310000
N                -0.36590000 -0.49350000 0.12020000
N                0.36590000 0.49350000 -0.12020000
C                -0.16100000 1.60740000 -0.42320000
C                0.68670000 2.62620000 -0.66970000
C                0.23810000 3.84760000 -0.99910000
C                -1.07990000 4.07570000 -1.08900000
C                -1.93870000 3.07470000 -0.84720000
C                -1.48310000 1.85500000 -0.51810000
H                2.23740000 -1.07270000 0.33090000
H                3.02430000 -3.25750000 0.91990000
H                1.45410000 -5.07710000 1.35940000
H                -0.95210000 -4.66490000 1.19630000
H                -1.77850000 -2.47240000 0.60450000
H                1.77850000 2.47240000 -0.60450000
H                0.95210000 4.66490000 -1.19630000
H                -1.45410000 5.07710000 -1.35930000
H                -3.02430000 3.25750000 -0.91990000
H                -2.23740000 1.07270000 -0.33100000
1 2 2.0 6 2.0 15 1.0
2 3 2.0 16 1.0
3 4 2.0 17 1.0
4 5 2.0 18 1.0
5 6 2.0 19 1.0
6 7 2.0
7 8 2.0
8 9 2.0
9 10 2.0 14 2.0
10 11 2.0 20 1.0
11 12 2.0 21 1.0
12 13 2.0 22 1.0
13 14 2.0 23 1.0
14 24 1.0
15
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24

运行中截图.png