24小时热门版块排行榜

返回列表

可乐铃铛

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 46
帖子: 4
在线: 3.7小时
虫号: 5261258
注册: 2016-11-20
专业: 化学环境污染与健康

[求助] 二维势能扫描求助，错误2070，求大神指导，输入文件错误在哪里！急已有1人参与

# scan=z-matrix oniom(b3lyp/6-31g:b3lyp/lanl2dz) geom=connectivity
Title Card Required
0 1 0 1 0 1
C
C             1 1.35691646
C             2 1.39972740 1  119.98234672
C             3 1.39761020 2  119.58106566 1 0.00000000 0 H
C             4 1.39972740 3  119.58106859 2 0.00000000 0 H
C             5 1.35691645 4  119.98234679 3 0.00000000 0 H
H             1 1.07000001 2  119.78170694 3  180.00000000 0 H
H             5 1.07000000 4  120.00882744 3  180.00000000 0 H
H             6 1.07000001 5  119.78170689 4  180.00000000 0 H
C             3 1.40119862 2  120.31649068 1  180.00000000 0 H
C             10 1.40160072 3  119.91308300 2 -180.00000000 0 H
C             11 1.40220314 10  119.98447224 3 0.00000000 0 H
C             4 1.40119860 3  120.10244326 2  180.00000000 0 H
H             13 1.06999998 4  120.04345772 3 -180.00000000 0 H
C             11 1.40160069 10  120.03105599 3 -180.00000000 0 H
C             15 1.40119862 11  119.91308395 10 -180.00000000 0 H
C             16 1.39761021 15  120.10244292 11 0.00000000 0 H
C             17 1.40119859 16  120.10244392 15 0.00000000 0 H
H             18 1.07000001 17  120.04345830 16 -180.00000000 0 H
C             16 1.39972740 15  120.31649046 11 -180.00000000 0 H
C             20 1.35691645 16  119.98234625 15  180.00000000 0 H
C             21 1.40478826 20  120.43658629 16 0.00000000 0 H
C             22 1.35691643 21  120.43658604 20 0.00000000 0 H
H             21 1.07000001 20  119.78170895 16 -180.00000000 0 H
H             22 1.07000000 21  119.78170674 20  180.00000000 0 H
H             23 1.07000001 22  120.00882519 21 -180.00000000 0 H
Hg             20          B1 16          A1 15          D1 0 L

B1          0.5 50 0.05
A1          30 90 1
D1          0

@jiewei 发自小木虫IOS客户端

回复此楼