24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

lixiaocat

银虫 (小有名气)

应助: 7 (幼儿园)
金币: 293.2
帖子: 61
在线: 37.9小时
虫号: 1248445

[交流] 【求助】TS过渡态总是L301错误，我要哭了~~~

要做一个羟基自由基夺取2,4,5三氯酚上羟基氢的过渡态
这是我的输入文件
%chk=ts1-2
%mem=150MW
%nproc=8
#p opt=(calcfc,ts,noeigentest,maxcycl=200) freq mp2/6-311+g(d,p)
scrf=(solvent=water) guess=read geom=connectivity optcyc=200
iop(1/11=1,2/16=1,5/13=1)

ts1-2

0 2
C
C                1             B1
C                2             B2 1             A1
C                3             B3 2             A2 1             D1
C                4             B4 3             A3 2             D2
C                5             B5 4             A4 3             D3
H                2             B6 1             A5 6             D4
H                5             B7 4             A6 3             D5
O                4             B8 3             A7 2             D6
H                9             B9 4             A8 3             D7
Cl                3          B10 2             A9 1             D8
Cl                1          B11 2          A10 3             D9
Cl                6          B12 5          A11 4          D10
O                9          B13 4          A12 3          D11
H                14          B14 9          A13 4          D12

B1          1.38960122
B2          1.38958796
B3          1.40463410
B4          1.39862108
B5          1.38770592
B6          1.08147126
B7          1.08178453
B8          1.34262550
B9          1.05400000
B10          1.72823000
B11          1.74570346
B12          1.74434560
B13          2.35239415
B14          0.97370785
A1          120.15822454
A2          121.54171910
A3          117.47551141
A4          121.38215925
A5          119.79335544
A6          118.22078710
A7          124.82662770
A8          128.00000000
A9          118.66745836
A10       118.87027986
A11       118.52464701
A12       121.31114852
A13       100.52534923
D1          1.57361244
D2          -1.60846309
D3          0.48428673
D4       -179.22255337
D5       -179.93166928
D6          178.77857492
D7          -18.95612259
D8       -176.86511936
D9          179.38358497
D10       -179.87723870
D11       -31.42153557
D12       -52.47926078

1 2 1.5 6 1.5 12 1.0
2 3 1.5 7 1.0
3 4 1.5 11 1.0
4 5 1.5 9 1.5
5 6 1.5 8 1.0
6 13 1.0
7
8
9 10 1.0
10 14 1.0
11
12
13
14 15 1.0
15

报错是
United Atom Topological Model (UA0  parameters set).
UA0: Hydrogen 10 has 2 bonds. Keep it explicit at all point on the
UA0: potential energy surface to get meaningful results.
Error termination via Lnk1e in /public/soft/Gauss03/g03/l301.exe at Thu Apr 14 10:33:26 2011.
Job cpu time:  0 days  0 hours  0 minutes  8.2 seconds.

坐等救命