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hbnuwangshuling

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专业: 凝聚态物性 II ：电子结构

[交流] 【求助】gaussian l202报错，如何改？

我的输出信息是 #b3lyp/6-31g* nosymm
--------------------
1/38=1/1;
2/15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
--------------------------------
danliandaidian1opt zaishuanglian
--------------------------------
Symbolic Z-matrix:
Charge =  2 Multiplicity = 1
C                   6.11329  -0.7099 0.
C                   4.92827  -1.41114 0.
C                   3.68255  -0.72392 0.
C                   2.45777  -1.4095 0.
C                   1.22902  -0.72751 0.
C                   0.    -1.41103 0.
C                   -1.22902  -0.72751 0.
C                   -2.45777  -1.4095 0.
C                   -3.68255  -0.72392 0.
C                   -4.92827  -1.41114 0.
C                   -6.11329  -0.7099 0.
C                   6.11329 0.7099 0.
C                   4.92827 1.41114 0.
C                   3.68255 0.72392 0.
C                   2.45777 1.4095 0.
C                   1.22902 0.72751 0.
C                   0.       1.41103 0.
C                   -1.22902 0.72751 0.
C                   -2.45777 1.4095 0.
C                   -3.68255 0.72392 0.
C                   -4.92827 1.41114 0.
C                   -6.11329 0.7099 0.
H                   7.05919  -1.24259 0.
H                   4.9296 -2.49744 0.
H                   2.45971  -2.49675 0.
H                   0.    -2.49836 0.
H                   -2.45971  -2.49675 0.
H                   -4.9296 -2.49744 0.
H                   -7.05919  -1.24259 0.
H                   7.05919 1.24259 0.
H                   4.9296 2.49744 0.
H                   2.45971 2.49675 0.
H                   0.       2.49836 0.
H                   -2.45971 2.49675 0.
H                   -4.9296 2.49744 0.
H                   -7.05919 1.24259 0.
C                   6.11329  -0.7099 4.
C                   4.92827  -1.41114 4.
C                   3.68255  -0.72392 4.
C                   2.45777  -1.4095 4.
C                   1.22902  -0.72751 4.
C                   0.    -1.41103 4.
C                   -1.22902  -0.72751 4.
C                   -2.45777  -1.4095 4.
C                   -3.68255  -0.72392 4.
C                   -4.92827  -1.41114 4.
C                   -6.11329  -0.7099 4.
C                   6.11329 0.7099 4.
C                   4.92827 1.41114 4.
C                   3.68255 0.72392 4.
C                   2.45777 1.4095 4.
C                   1.22902 0.72751 4.
C                   0.       1.41103 4.
C                   -1.22902 0.72751 4.
C                   -2.45777 1.4095 4.
C                   -3.68255 0.72392 4.
C                   -4.92827 1.41114 4.
C                   -6.11329 0.7099 4.
H                   7.05919  -1.24259 4.
H                   4.9296 -2.49744 4.
H                   2.45971  -2.49675 4.
H                   0.    -2.49836 4.
H                   -2.45971  -2.49675 4.
H                   -4.9296 -2.49744 4.
H                   -7.05919  -1.24259 4.
H                   7.05919 1.24259 4.
H                   4.9296 2.49744 4.
H                   2.45971 2.49675 4.
H                   0.       2.49836 4.
H                   -2.45971 2.49675 4.
H                   -4.9296 2.49744 4.
H                   -7.05919 1.24259 4.

Symmetry turned off by external request.
Logic error in ASyTop.
Error termination via Lnk1e in C:\G03W\l202.exe at Wed Mar 04 14:46:53 2009.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    1 Scr=    1
错在哪里？如何改？

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1楼 2009-03-04 14:56:12

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loovfnd

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★ ★
yuhuobuku(金币+2,VIP+0):欢迎参加讨论 3-4 17:44

你是用nosymm算能量？不明白“ #b3lyp/6-31g* nosymm”

nosymm常用在优化过渡态时。“Keep going and leave symmetry on, using the new symmetry.”

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莫强求！

2楼2009-03-04 16:01:18

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jghe

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★
xuefei06(金币+1,VIP+0):thanks！ 3-4 23:31

跟nosymm 没关系，把你的输入贴贴出来，大家才好帮你

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3楼2009-03-04 20:13:25

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hbnuwangshuling

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% chk=/export/home/zan/wsl/jin/c1.chk
% mem=2GB
% Nproclind=1
% NPROCSHARED=4

#  b3lyp/6-31g*  nosymm

danliandaidian1opt zaishuanglian

2 1
C          6.113294000    -0.709900000    0.000000000
C          4.928270000    -1.411142000    0.000000000
C          3.682550000    -0.723917000    0.000000000
C          2.457771000    -1.409501000    0.000000000
C          1.229018000    -0.727508000    0.000000000
C          0.000000000    -1.411029000    0.000000000
C          -1.229017000    -0.727508000    0.000000000
C          -2.457771000    -1.409501000    0.000000000
C          -3.682550000    -0.723917000    0.000000000
C          -4.928270000    -1.411142000    0.000000000
C          -6.113293000    -0.709900000    0.000000000
C          6.113294000    0.709900000    0.000000000
C          4.928270000    1.411142000    0.000000000
C          3.682550000    0.723917000    0.000000000
C          2.457771000    1.409501000    0.000000000
C          1.229018000    0.727508000    0.000000000
C          0.000000000    1.411029000    0.000000000
C          -1.229017000    0.727508000    0.000000000
C          -2.457771000    1.409501000    0.000000000
C          -3.682550000    0.723917000    0.000000000
C          -4.928270000    1.411142000    0.000000000
C          -6.113293000    0.709900000    0.000000000
H          7.059190000    -1.242585000    0.000000000
H          4.929601000    -2.497443000    0.000000000
H          2.459709000    -2.496750000    0.000000000
H          0.000000000    -2.498357000    0.000000000
H          -2.459709000    -2.496750000    0.000000000
H          -4.929600000    -2.497443000    0.000000000
H          -7.059190000    -1.242585000    0.000000000
H          7.059190000    1.242585000    0.000000000
H          4.929601000    2.497443000    0.000000000
H          2.459709000    2.496750000    0.000000000
H          0.000000000    2.498357000    0.000000000
H          -2.459709000    2.496750000    0.000000000
H          -4.929601000    2.497443000    0.000000000
H          -7.059190000    1.242585000    0.000000000
C          6.113294000    -0.709900000    4.000000000
C          4.928270000    -1.411142000    4.000000000
C          3.682550000    -0.723917000    4.000000000
C          2.457771000    -1.409501000    4.000000000
C          1.229018000    -0.727508000    4.000000000
C          0.000000000    -1.411029000    4.000000000
C          -1.229017000    -0.727508000    4.000000000
C          -2.457771000    -1.409501000    4.000000000
C          -3.682550000    -0.723917000    4.000000000
C          -4.928270000    -1.411142000    4.000000000
C          -6.113293000    -0.709900000    4.000000000
C          6.113294000    0.709900000    4.000000000
C          4.928270000    1.411142000    4.000000000
C          3.682550000    0.723917000    4.000000000
C          2.457771000    1.409501000    4.000000000
C          1.229018000    0.727508000    4.000000000
C          0.000000000    1.411029000    4.000000000
C          -1.229017000    0.727508000    4.000000000
C          -2.457771000    1.409501000    4.000000000
C          -3.682550000    0.723917000    4.000000000
C          -4.928270000    1.411142000    4.000000000
C          -6.113293000    0.709900000    4.000000000
H          7.059190000    -1.242585000    4.000000000
H          4.929601000    -2.497443000    4.000000000
H          2.459709000    -2.496750000    4.000000000
H          0.000000000    -2.498357000    4.000000000
H          -2.459709000    -2.496750000    4.000000000
H          -4.929600000    -2.497443000    4.000000000
H          -7.059190000    -1.242585000    4.000000000
H          7.059190000    1.242585000    4.000000000
H          4.929601000    2.497443000    4.000000000
H          2.459709000    2.496750000    4.000000000
H          0.000000000    2.498357000    4.000000000
H          -2.459709000    2.496750000    4.000000000
H          -4.929601000    2.497443000    4.000000000
H          -7.059190000    1.242585000    4.000000000
这是输入文件！

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4楼2009-03-04 20:48:49

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★
yuhuobuku(金币+1,VIP+0):欢迎参加讨论 3-5 22:30

坐标进行标准定位的时候错了

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千万别考博！

5楼2009-03-05 09:20:44

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mchen10

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★ ★
xuefei06(金币+2,VIP+0):thanks！ 3-7 00:06

2 1
C                6.11329400 -0.70990000 0.0000001
C                4.92827000 -1.41114200 0.00000020
C                3.68255000 -0.72391700 0.00000030
C                2.45777100 -1.40950100 0.00000040
C                1.22901800 -0.72750800 0.00000010
C                0.00000000 -1.41102900 0.00000030
C                -1.22901700 -0.72750800 0.00000020
C                -2.45777100 -1.40950100 0.00000050
C                -3.68255000 -0.72391700 0.00000010
C                -4.92827000 -1.41114200 0.00000020
C                -6.11329300 -0.70990000 0.00000050
C                6.11329400 0.70990000 0.00000060
C                4.92827000 1.41114200 0.00000010
C                3.68255000 0.72391700 0.00000030
C                2.45777100 1.40950100 0.00000040
C                1.22901800 0.72750800 0.00000060
C                0.00000000 1.41102900 0.00000080
C                -1.22901700 0.72750800 0.00000010
C                -2.45777100 1.40950100 0.00000020
C                -3.68255000 0.72391700 0.00000030
C                -4.92827000 1.41114200 0.00000070
C                -6.11329300 0.70990000 0.00000010
H                7.05919000 -1.24258500 0.00000030
H                4.92960100 -2.49744300 0.00000020
H                2.45970900 -2.49675000 0.00000010
H                0.00000000 -2.49835700 0.00000040
H                -2.45970900 -2.49675000 0.00000020
H                -4.92960000 -2.49744300 0.00000030
H                -7.05919000 -1.24258500 0.00000060
H                7.05919000 1.24258500 0.00000070
H                4.92960100 2.49744300 0.00000080
H                2.45970900 2.49675000 0.00000010
H                0.00000000 2.49835700 0.00000020
H                -2.45970900 2.49675000 0.00000030
H                -4.92960100 2.49744300 0.00000040
H                -7.05919000 1.24258500 0.00000010
C                6.11329400 -0.70990000 4.00000020
C                4.92827000 -1.41114200 4.00000050
C                3.68255000 -0.72391700 4.00000020
C                2.45777100 -1.40950100 4.00000030
C                1.22901800 -0.72750800 4.00000010
C                0.00000000 -1.41102900 4.00000030
C                -1.22901700 -0.72750800 4.00000010
C                -2.45777100 -1.40950100 4.00000020
C                -3.68255000 -0.72391700 4.00000010
C                -4.92827000 -1.41114200 4.00000030
C                -6.11329300 -0.70990000 4.00000040
C                6.11329400 0.70990000 4.00000050
C                4.92827000 1.41114200 4.00000060
C                3.68255000 0.72391700 4.00000070
C                2.45777100 1.40950100 4.00000010
C                1.22901800 0.72750800 4.00000030
C                0.00000000 1.41102900 4.00000080
C                -1.22901700 0.72750800 4.00000090
C                -2.45777100 1.40950100 4.0000040
C                -3.68255000 0.72391700 4.00000000
C                -4.92827000 1.41114200 4.00000020
C                -6.11329300 0.70990000 4.00000010
H                7.05919000 -1.24258500 4.00000030
H                4.92960100 -2.49744300 4.00000040
H                2.45970900 -2.49675000 4.00000010
H                0.00000000 -2.49835700 4.00000020
H                -2.45970900 -2.49675000 4.00000030
H                -4.92960000 -2.49744300 4.00000040
H                -7.05919000 -1.24258500 4.00000050
H                7.05919000 1.24258500 4.00000020
H                4.92960100 2.49744300 4.00000030
H                2.45970900 2.49675000 4.00000040
H                0.00000000 2.49835700 4.00000070
H                -2.45970900 2.49675000 4.00000020
H                -4.92960100 2.49744300 4.00000060
H                -7.05919000 1.24258500 4.00000020

This will work, somehow

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更痛苦的是梦没醒路已经不能走了

6楼2009-03-06 13:59:04

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