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hbnuwangshuling铜虫 (小有名气)
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[交流]
【求助】gaussian l202报错，如何改？
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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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loovfnd
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2楼2009-03-04 16:01:18
3楼2009-03-04 20:13:25
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！ |
4楼2009-03-04 20:48:49
5楼2009-03-05 09:20:44
mchen10
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xuefei06(金币+2,VIP+0):thanks！ 3-7 00:06
xuefei06(金币+2,VIP+0):thanks！ 3-7 00:06
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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 |
6楼2009-03-06 13:59:04
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