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虫号: 1814419
注册: 2012-05-13
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专业: 理论和计算化学

[求助] 103错误求助

优化结构、计算频率时出现错误，错误界面最后几行如下：

***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    78          0.000533283 0.002798411 -0.000027499
   2       6       -0.000979498 -0.000556413 0.002347202
   3       6          0.000200343 -0.000893517 -0.000077181
   4       6       -0.000843011 -0.000540647 -0.002123898
   5       6          0.000625659 -0.001232298 -0.000076985
   6       6       -0.000393195 -0.001009396 0.000145519
   7       8       -0.000454115 0.000471240 0.000000488
   8       8       -0.000310579 0.000049331 -0.000010763
   9       8          0.000740877 0.000280503 -0.001613961
   10       8          0.000160071 0.000320725 -0.000078240
   11       8          0.000720164 0.000312061 0.001515317
-------------------------------------------------------------------
Cartesian Forces:  Max    0.002798411 RMS    0.000971880

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
NTrRot= -1 NTRed= 32 NAtoms= 11 NSkip=    5 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in D:\G09W\l103.exe at Tue Apr 23 10:14:42 2013.
Job cpu time:  0 days  0 hours 38 minutes 52.0 seconds.
File lengths (MBytes):  RWF=    38 Int=    0 D2E=    0 Chk=    3 Scr=    1

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