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虫号: 4024919
注册: 2015-08-16
性别: GG
专业: 理论和计算化学

[求助] 利用Gvi5.0构建的分子结构，在计算中间体时，出现了L1错误，请大家帮忙看看

从输入的命令行看，并没有明显问题
输入文件
%chk=IM.chk
%mem=200MW
%nproc=4
#p opt=(calcall,maxcycle=300,internal) freq=numerical
CCSD/6-311+g(3df,2pd) iop(2/16=1,3/15=1,9/6=200)

IM

0 2
O
H                1          B1
O                2          B2 1          A1
H                3          B3 2          A2 1          D1 0
O                3          B4 2          A3 1          D2 0
H                5          B5 3          A4 2          D3 0
O                5          B6 3          A5 2          D4 0
H                7          B7 5          A6 3          D5 0
H                7          B8 5          A7 3          D6 0
H                3          B9 2          A8 1          D7 0
N                1          B10 3          A9 2          D8 0
O                11          B11 1          A10 3          D9 0

B1          4.07960959
B2          1.01093354
B3          4.48046658
B4          4.31068516
B5          0.95387273
B6          2.54999767
B7          0.96606711
B8          0.97482563
B9          1.85377915
B10          1.21200041
B11          1.22552945
A1          65.77933225
A2          51.78063129
A3          32.67469444
A4          151.20095654
A5          34.23075615
A6          113.19510886
A7          4.29563811
A8          93.53201300
A9          34.68472960
A10       126.43758977
D1       -112.21896096
D2       -118.29694214
D3          -54.81753492
D4          12.09657139
D5          107.66000658
D6          106.72735790
D7          0.03559542
D8          -9.17511292
D9       -177.74324547

输出文件：
******************************************
%chk=IM.chk
%mem=200MW
%nproc=4
Will use up to 4 processors via shared memory.
----------------------------------------------------------------------
#p opt=(maxcycle=300,calcall,internal) freq CCSD/6-311+g(3df,2pd) iop(
2/16=1,3/15=1,9/6=200)
----------------------------------------------------------------------
No analytic 2nd derivatives for this method.
Error termination via Lnk1e in /public/software/g09/g09/l1.exe at Tue Jun  7 10:25:25 2016.
Job cpu time:    0 days  0 hours  0 minutes  0.2 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    2 Scr=    1

g09 job started: 2016骞?06鏈?07鏃?鏄熸湡浜?10:25:25 CST
g09 job finished: 2016骞?06鏈?07鏃?鏄熸湡浜?10:25:25 CST
Elapsed time: 0@月只蓝@beefly@beefly

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