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本帖最后由 shen37 于 2021-5-8 22:19 编辑
输入文件：
%nprocshared=24
%mem=40GB
%chk=CH3-PP-OPT-RED.chk
# opt=modredundant rb3lyp/6-31g(d,p) guess=save geom=connectivity nosymm
CH3-PP-OPT-RED
0 1
C -1.20590000 0.63760000 -0.20280000
C -1.15710000 -0.68440000 -0.49890000
C 0.02220000 -1.32740000 -0.34870000
C 1.17030000 -0.62980000 -0.24330000
C 1.11300000 0.69490000 -0.52590000
C -0.06130000 1.33630000 -0.33550000
C -2.32520000 1.29510000 0.18870000
C 2.30050000 -1.29060000 0.10920000
C -2.35820000 2.64520000 0.21030000
C -3.52180000 3.27490000 0.47560000
C -4.62190000 2.60730000 0.84720000
C -4.55530000 1.27830000 0.97380000
C -3.41700000 0.64790000 0.65280000
C 2.33390000 -2.64080000 0.11770000
C 3.50470000 -3.27280000 0.34320000
C 4.61540000 -2.60840000 0.68830000
C 4.55270000 -1.28060000 0.82860000
C 3.40550000 -0.64750000 0.54690000
C -1.23550000 3.33940000 -0.06440000
C -0.07980000 2.68450000 -0.30620000
C -1.17580000 4.68770000 0.01030000
O 1.07830000 3.39760000 -0.41940000
C 0.04140000 -2.67580000 -0.33220000
C 1.20360000 -3.33270000 -0.13030000
C 1.14600000 -4.68160000 -0.06590000
O -1.11950000 -3.38800000 -0.41790000
C -2.18830000 -1.38700000 -1.03270000
C -2.14670000 -2.73430000 -1.01630000
C 2.12810000 1.40240000 -1.08340000
C 2.08730000 2.74950000 -1.05360000
C -3.21690000 -0.80870000 -1.69000000
C -4.21120000 -1.52060000 -2.24130000
C -4.18630000 -2.85660000 -2.16940000
C -3.14750000 -3.44740000 -1.56570000
C 3.13690000 0.83010000 -1.77580000
C 4.11480000 1.54700000 -2.34950000
C 4.09210000 2.88230000 -2.26500000
C 3.07160000 3.46750000 -1.62580000
C -0.88040000 5.40930000 -1.09570000
C -0.81710000 6.75000000 -1.00960000
C -1.03000000 7.39980000 0.14410000
C -1.30520000 6.66470000 1.23170000
C -1.38370000 5.32270000 1.18730000
C -1.61360000 4.59610000 2.50060000
C -0.69530000 4.79190000 -2.47070000
C -0.94260000 8.90550000 0.22640000
C 0.81830000 -5.39320000 -1.16930000
C 0.75770000 -6.73450000 -1.09330000
C 1.00440000 -7.39500000 0.04760000
C 1.31110000 -6.66980000 1.13340000
C 1.38810000 -5.32740000 1.09860000
C 0.59300000 -4.76370000 -2.53280000
C 1.65610000 -4.61240000 2.41110000
C 0.91710000 -8.90160000 0.11160000
H -3.62190000 4.37120000 0.41800000
H -5.55500000 3.14440000 1.08550000
H -5.43060000 0.71170000 1.33340000
H -3.42600000 -0.44250000 0.81270000
H 3.60290000 -4.36850000 0.27290000
H 5.55500000 -3.14750000 0.89420000
H 5.43830000 -0.71720000 1.16730000
H 3.41950000 0.44140000 0.71620000
H -3.26530000 0.28050000 -1.85250000
H -5.03330000 -1.01370000 -2.77420000
H -4.99030000 -3.45890000 -2.62350000
H -3.10930000 -4.54930000 -1.52310000
H 3.18040000 -0.25760000 -1.94950000
H 4.92080000 1.04500000 -2.91090000
H 4.88260000 3.48870000 -2.73700000
H 3.03490000 4.56900000 -1.57220000
H -0.59480000 7.33730000 -1.91570000
H -1.46020000 7.18340000 2.19220000
H -1.05630000 5.08880000 3.32950000
H -2.69240000 4.60470000 2.77480000
H -1.25300000 3.54440000 2.49510000
H -1.11170000 3.76510000 -2.56110000
H -1.22230000 5.39200000 -3.24690000
H 0.38330000 4.76180000 -2.74530000
H -0.31620000 9.33380000 -0.58800000
H -1.96210000 9.34750000 0.14910000
H -0.48970000 9.23450000 1.18890000
H 0.50920000 -7.31490000 -1.99720000
H 1.49420000 -7.19580000 2.08490000
H 1.00700000 -3.73620000 -2.62630000
H 1.09660000 -5.35700000 -3.32950000
H -0.49320000 -4.73100000 -2.77510000
H 1.12290000 -5.11240000 3.25140000
H 2.74250000 -4.62330000 2.65380000
H 1.29570000 -3.56070000 2.42540000
H 0.16560000 -9.30170000 -0.60580000
H 1.90760000 -9.34750000 -0.13490000
H 0.61710000 -9.25610000 1.12340000
1 2 2.0 6 1.0 7 1.0
2 3 1.0 27 1.0
3 4 2.0 23 1.0
4 5 1.0 8 1.0
5 6 2.0 29 1.0
6 20 1.0
7 9 2.0 13 1.0
8 14 2.0 18 1.0
9 10 1.0 19 1.0
10 11 2.0 55 1.0
11 12 1.0 56 1.0
12 13 2.0 57 1.0
13 58 1.0
14 15 1.0 24 1.0
15 16 2.0 59 1.0
16 17 1.0 60 1.0
17 18 2.0 61 1.0
18 62 1.0
19 20 2.0 21 1.0
20 22 1.0
21 39 1.0 43 2.0
22 30 1.0
23 24 2.0 26 1.0
24 25 1.0
25 47 1.0 51 2.0
26 28 1.0
27 28 2.0 31 1.0
28 34 1.0
29 30 2.0 35 1.0
30 38 1.0
31 32 2.0 63 1.0
32 33 1.0 64 1.0
33 34 2.0 65 1.0
34 66 1.0
35 36 2.0 67 1.0
36 37 1.0 68 1.0
37 38 2.0 69 1.0
38 70 1.0
39 40 2.0 45 1.0
40 41 1.0 71 1.0
41 42 2.0 46 1.0
42 43 1.0 72 1.0
43 44 1.0
44 73 1.0 74 1.0 75 1.0
45 76 1.0 77 1.0 78 1.0
46 79 1.0 80 1.0 81 1.0
47 48 2.0 52 1.0
48 49 1.0 82 1.0
49 50 2.0 54 1.0
50 51 1.0 83 1.0
51 53 1.0
52 84 1.0 85 1.0 86 1.0
53 87 1.0 88 1.0 89 1.0
54 90 1.0 91 1.0 92 1.0
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
D 35 29 8 18 0.000000 S 72 1.000000
D 29 5 4 8 0.000000 S 32 1.000000
不知道问题出在哪里？想法是将其中一个二面角从72变为0，一个二面角从32变为0，步长都为1，计算正常结束。谢谢帮助！
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发表于 Post on 2021-5-8 21:42:10
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发表于 Post on 2021-5-9 04:27:07
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