| 查看: 1965 | 回复: 1 | ||
| 【悬赏金币】回答本帖问题，作者李LEEM将赠送您 5 个金币 | ||
[求助]
win版高斯16做DFT计算，出现2070报错，OUT文件未给出报错理由 已有1人参与
|
||
位大佬，帮忙看 看，从昨天到现在，一直出现2070报错，下面是OUT文件，和输入文件,输入：%nprocshared=4 %mem=1500MB %chk=C:\Users\cnu\Desktop\DFT\COTCN\COTCN.chk # opt freq b3lyp/6-31g COTCN 0 1 C -3.75990000 -10.29830000 1.08960000 O 1.01770000 -7.56710000 0.86630000 C 0.01920000 -9.65390000 0.80210000 C 1.27890000 -10.26530000 0.64810000 C 1.38760000 -11.64230000 0.56020000 C 0.24380000 -12.42620000 0.62950000 C -1.01410000 -11.83440000 0.78060000 C -1.16850000 -10.43040000 0.86720000 C -2.50850000 -9.71420000 1.01730000 C -2.46220000 -8.21810000 1.06680000 C -1.34260000 -7.48170000 1.00880000 C -0.03480000 -8.18850000 0.88900000 C 1.00870000 -0.20980000 0.34360000 C 1.96530000 -1.08350000 0.05280000 C 1.48680000 -2.38600000 0.18730000 S -0.48600000 -0.82320000 0.73230000 C 1.49510000 1.06240000 0.15590000 C 2.74210000 1.15460000 -0.32460000 C 3.04370000 2.55850000 -0.64820000 C 1.88730000 3.43780000 -0.43340000 S 0.76080000 2.43410000 0.29870000 C 3.25890000 -0.33780000 -0.34840000 C 4.34840000 -0.61800000 0.69630000 C 3.70100000 -0.82260000 -1.73840000 S 1.97470000 6.47490000 -1.21370000 C 0.44780000 7.34830000 -1.42660000 C -0.50120000 6.34480000 -1.12040000 C -0.04580000 5.09270000 -0.75540000 C 1.36050000 4.88830000 -0.74940000 C -0.71080000 -3.57610000 0.75380000 C -2.07360000 -3.70650000 1.07010000 C -2.45840000 -5.06820000 1.24030000 C -1.39740000 -5.98040000 1.00870000 S -0.04530000 -5.07340000 0.64870000 C 0.11050000 -2.38640000 0.54820000 C 0.57910000 10.15780000 -1.19100000 C -0.08440000 8.84850000 -1.60810000 C -1.38770000 8.99700000 -2.03470000 C -2.27290000 10.20670000 -1.86540000 C -1.55690000 11.50180000 -1.69710000 C -2.23310000 12.74080000 -1.80310000 C -1.66210000 13.93010000 -1.48410000 C -0.34040000 13.96130000 -1.11270000 C 0.41320000 12.76280000 -1.04810000 C -0.18230000 11.49240000 -1.32310000 O 1.72760000 10.15370000 -0.77090000 C -3.67100000 10.12990000 -1.64080000 F -2.42820000 15.05400000 -1.53480000 F 0.19510000 15.17150000 -0.82970000 F 2.60760000 -12.21430000 0.40750000 F 0.34910000 -13.77450000 0.54680000 O -0.95610000 4.16530000 -0.33950000 C -1.98400000 3.52320000 -1.00460000 O -2.89690000 -2.62090000 1.18280000 C -4.23970000 -2.61240000 1.52480000 C -4.05210000 -11.70240000 1.03820000 N -4.34010000 -12.82240000 1.00160000 C -4.98160000 -9.52630000 1.22820000 N -5.96450000 -8.92460000 1.33880000 C -4.57080000 11.23530000 -1.46770000 N -5.32570000 12.10130000 -1.32240000 C -4.53980000 9.00690000 -1.40390000 N -5.41540000 8.27820000 -1.18190000 C -1.92050000 6.49650000 -1.06080000 N -3.06520000 6.62490000 -1.01450000 C -3.79430000 -5.44950000 1.63230000 N -4.86900000 -5.74600000 1.94720000 H 2.18740000 -9.67490000 0.59100000 H -1.83020000 -12.51630000 0.82130000 H -3.39420000 -7.71090000 1.11760000 H 2.07970000 -3.27360000 0.01050000 H 3.97490000 2.85960000 -1.11000000 H 4.56620000 -1.71020000 0.74740000 H 5.28530000 -0.07980000 0.45130000 H 4.00020000 -0.30100000 1.70330000 H 4.62230000 -0.29930000 -2.06570000 H 3.92260000 -1.91630000 -1.70670000 H 2.90010000 -0.66540000 -2.49040000 H -1.87340000 8.17960000 -2.51430000 H -3.22400000 12.89460000 -2.12910000 H 1.44780000 12.84820000 -0.76490000 H -1.58120000 2.89240000 -1.82020000 H -2.48520000 2.85940000 -0.26800000 H -2.75520000 4.20090000 -1.39580000 H -4.64290000 -1.58240000 1.45550000 H -4.83940000 -3.23690000 0.82580000 H -4.36670000 -2.96580000 2.57060000 输出： Gaussian 16: EM64W-G16RevB.01 16-Dec-2017 01-May-2024 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=1500MB %chk=C:\Users\cnu\Desktop\DFT\COTCN\COTCN.chk ---------------------- # opt freq b3lyp/6-31g ---------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; |
回复此楼» 猜你喜欢
PDF在线压缩软件
已经有4人回复
-
材料/化学相关专业2026级学术/专业型硕士研究生
已经有19人回复
-
物理化学论文润色/翻译怎么收费?
已经有221人回复
-
求催化作用基础第三版 （甄开吉) 课件
已经有2人回复
-
26年材料/化学相关专业博士研究生招生 温州大学化学与材料工程学院(26年秋季入学)
已经有0人回复
-
哈尔滨工业大学（深圳）绿色化学团队招收2026年秋季入学博士生
已经有11人回复
-
澳大利亚昆士兰科技大学PhD博士奖学金
已经有0人回复
-
求助电催化剂制备，怎么在碳布表面生长PdCo合金
已经有0人回复
-
求助电催化剂制备，怎么在碳布表面生长PdCo合金
已经有0人回复
-
304求调剂
已经有1人回复
paramecium86
版主 (著名写手)
- QC强帖: 5
- 应助: 587 (博士)
- 贵宾: 0.01
- 金币: 26383.1
- 红花: 349
- 帖子: 2025
- 在线: 1442小时
- 虫号: 2466443
- 注册: 2013-05-16
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 量子化学
2楼2024-05-02 22:52:08
