24小时热门版块排行榜

返回列表

sunyang7965

铁杆木虫 (正式写手)

应助: 0 (幼儿园)
金币: 5473.9
红花: 1
帖子: 390
在线: 162小时
虫号: 485966
注册: 2007-12-27
性别: GG
专业: 微生物资源与分类学

[求助] 总是出现PCMQM: There is more than one cavity, setting IComp=0.

高斯输入文件为下列，为什么总是出现：

PCMQM: There is more than one cavity, setting IComp=0.

求教如何解决？
感激不尽！！！！！！

%mem=64000MB
%nprocshared=12
# opt b3lyp/6-311++g(d,p) scrf=(solvent=water)

UA water1

0 1
C             -1 7.51200000 3.00500000 7.47000000
C             -1 8.15400000 2.22100000 9.53400000
C             -1 6.84700000 2.33900000 10.08100000
C             -1 5.79300000 2.79900000 9.26500000
C             -1 8.20900000 1.51400000 11.68100000
H             -1 5.44400000 3.46800000 7.33100000
H             -1 1.86200000 2.89500000 6.76100000
H             -1 0.67100000 2.66800000 7.84100000
H             -1 6.27700000 2.18000000 12.17800000
H             -1 9.98400000 1.46000000 10.47700000
Na             -1 8.80100000 2.91100000 4.14800000
Na             -1 7.44200000 0.99200000 14.77900000
N             -1 6.20100000 3.10800000 7.96000000
N             -1 8.52100000 2.54600000 8.27300000
N             -1 6.88100000 1.84800000 11.38800000
N             -1 8.97100000 1.72900000 10.53800000
O             -1 1.68500000 2.70400000 7.71800000
O             -1 7.72800000 3.38000000 6.25600000
O             -1 4.53900000 2.94500000 9.58000000
O             -1 8.63200000 1.07400000 12.79700000
C             -1 4.54300000 0.96000000 5.32700000
C             -1 2.86900000 2.59400000 15.95800000
C             -1 3.90100000 1.74300000 3.26300000
C             -1 2.22800000 3.37800000 13.89500000
C             -1 5.20800000 1.62600000 2.71600000
C             -1 3.53500000 3.26000000 13.34700000
C             -1 6.26200000 1.16600000 3.53300000
C             -1 4.58900000 2.80000000 14.16400000
C             -1 3.84600000 2.45000000 1.11600000
C             -1 2.17300000 4.08500000 11.74700000
H             -1 6.61100000 0.49700000 5.46600000
H             -1 4.93700000 2.13200000 16.09700000
H             -1 0.65900000 1.07000000 6.03700000
H             -1 1.85000000 1.29600000 4.95600000
H             -1 5.77800000 1.78400000 0.61900000
H             -1 4.10500000 3.41900000 11.25000000
H             -1 2.07100000 2.50500000 2.32100000
H             -1 0.39700000 4.13900000 12.95200000
Na             -1 3.25400000 1.05400000 8.65000000
N             -1 5.85400000 0.85700000 4.83700000
N             -1 4.18000000 2.49100000 15.46800000
N             -1 3.53400000 1.41900000 4.52400000
N             -1 1.86100000 3.05300000 15.15500000
N             -1 5.17300000 2.11600000 1.40900000
N             -1 3.50000000 3.75100000 12.04100000
N             -1 3.08400000 2.23500000 2.25900000
N             -1 1.41000000 3.87000000 12.89100000
O             -1 0.83600000 1.26100000 5.07900000
O             -1 4.32700000 0.58400000 6.54100000
O             -1 2.65300000 2.21900000 17.17200000
O             -1 7.51600000 1.01900000 3.21700000
O             -1 5.84200000 2.65400000 13.84800000
O             -1 3.42300000 2.89100000 0.00000000
O             -1 1.74900000 4.52500000 10.63100000
C             -1 17.04600000 3.00500000 7.47000000
C             -1 17.68800000 2.22100000 9.53400000
C             -1 16.38100000 2.33900000 10.08100000
C             -1 15.32700000 2.79900000 9.26500000
C             -1 17.74300000 1.51400000 11.68100000
H             -1 14.97800000 3.46800000 7.33100000
H             -1 11.39600000 2.89500000 6.76100000
H             -1 10.20500000 2.66800000 7.84100000
H             -1 15.81100000 2.18000000 12.17800000
H             -1 19.51800000 1.46000000 10.47700000
Na             -1 18.33500000 2.91100000 4.14800000
Na             -1 16.97600000 0.99200000 14.77900000
N             -1 15.73500000 3.10800000 7.96000000
N             -1 18.05500000 2.54600000 8.27300000
N             -1 16.41500000 1.84800000 11.38800000
N             -1 18.50500000 1.72900000 10.53800000
1 13 1.0 14 1.5 18 1.5
2 3 1.5 14 1.5 16 1.0
3 4 1.5 15 1.0
4 13 1.0 19 1.5
5 15 1.0 16 1.0 20 2.0
6 13 1.0
7 17 1.0
8
9 15 1.0
10 16 1.0
11
12
13
14
15
16
17
18
19
20
21 40 1.0 42 1.5 49 1.5
22 41 1.0 43 1.5 50 1.5
23 25 1.5 42 1.5 46 1.0
24 26 1.5 43 1.5 47 1.0
25 27 1.5 44 1.0
26 28 1.5 45 1.0
27 40 1.0 51 1.5
28 41 1.0 52 1.5
29 44 1.0 46 1.0 53 2.0
30 45 1.0 47 1.0 54 2.0
31 40 1.0
32 41 1.0
33 48 1.0
34
35 44 1.0
36 45 1.0
37 46 1.0
38 47 1.0
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55 67 1.0 68 1.5 72 1.5
56 57 1.5 68 1.5 70 1.0
57 58 1.5 69 1.0
58 67 1.0 73 1.5
59 69 1.0 70 1.0 74 2.0
60 67 1.0
61 71 1.0
62
63 69 1.0
64 70 1.0

回复此楼

» 收录本帖的淘帖专辑推荐

Gaussian

» 猜你喜欢

西班牙Institut Català de Nanociència i Nanotecnologia, CSIC-BIST招收公派博士生已经有0人回复
英国利物浦大学屠昕和雍雪课题组招收CSC博士生已经有27人回复
物理化学论文润色/翻译怎么收费? 已经有162人回复
七嗪类物质合成求助已经有0人回复
北京交通大学王熙教授团队招收2026年入学催化方向博士研究生（还有1个名额）已经有0人回复
华北电力大学（北京）（第一性原理计算）博士招生——学博，专博各1人已经有45人回复
半透性容器进行高湿或者低湿研究已经有0人回复
英国贝尔法斯特女王大学招收 2026 年 CSC/BBSRC phd 机器学习催化剂设计方向已经有0人回复
法国里昂大学招生CSC 资助博士生已经有0人回复
法国里昂大学接收CSC 资助访问学者已经有0人回复
北京工业大学材料科学与工程学院《院士团队》招收工程专业博士研究生（计算优先）已经有1人回复

1楼 2018-07-04 08:50:09

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 sunyang7965 的主题更新

返回列表