高斯亲手求教结构优化问题

作者 314549393: 来源: 小木虫 150 3 举报帖子

高斯新手想咨询各位大神问题：
进行结构优化，输入文件如下：
%chk=NN-Ethylene-PO.chk
%mem=20GB
# opt b3lyp 6-311++g(d,p) scrf=(cpcm) optcyc=600 scf=(direct,conver=6) scfcyc=600

Title Card Required

0 1
C                -3.69782930 1.06551719 1.35574216
C                -2.73635758 -0.11333956 1.39956733
C                -1.40964157 1.93722314 1.09562710
H                -4.43893160 0.93629397 0.52751338
H                -4.27926417 1.13038991 2.30974163
H                -2.93318859 -0.80738960 0.54382623
H                -2.87854717 -0.70216694 2.34005111
N                -1.31880035 0.43471339 1.32063281
N                -2.87885484 2.33142488 1.14668720
C                -0.60936907 2.69334893 2.17239901
O                -0.24403506 -0.13345113 1.46913495
O                -3.27471734 3.28272504 1.56719185
C                0.09487073 3.35873962 3.11995829
C                1.05104621 4.30262937 2.74409661
C                -0.13626298 3.10006041 4.47096177
C                1.77635405 4.98715028 3.71907425
H                1.23357455 4.50578241 1.67889520
C                0.58848514 3.78541623 5.44637833
H                -0.88996694 2.35628877 4.76737890
C                1.54478174 4.72875056 5.07067345
C                0.33258841 3.49993883 6.93789417
H                -0.68418283 3.73284438 7.17628723
H                0.51845180 2.46578927 7.14010569
H                0.98569800 4.10283176 7.53360214
C                2.83243912 6.02841562 3.30428418
H                3.46166744 5.61488725 2.54404342
H                2.34308565 6.90164706 2.92626297
H                3.42633739 6.29218884 4.15434803
O                2.28854678 5.43080737 6.07008818

1 2 1.0 4 1.0 5 1.0 9 1.0
2 6 1.0 7 1.0 8 1.0
3 8 1.0 9 2.0 10 1.0
4
5
6
7
8 11 1.0
9 12 1.0
10 13 2.0
11
12
13 14 1.5 15 1.5
14 16 1.5 17 1.0
15 18 1.5 19 1.0
16 20 1.5 25 1.0
17
18 20 1.5 21 1.0
19
20 29 1.0
21 22 1.0 23 1.0 24 1.0
22
23
24
25 26 1.0 27 1.0 28 1.0
26
27
28
29

在Xshell上提交任务，不能开始计算。也.out文件为空。
请各位大神赐教返回小木虫查看更多

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