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李LEEM

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虫号: 35402707
注册: 2024-04-30
性别: GG
专业: 应用有机化学

[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;

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