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注册: 2013-03-06

[求助] 错误修改

想请教一下l103错误是什么意思？在哪个里面可以找到gaussian中l101，l103等每一个相对应的解释和改正方法？坐标错误怎么修改？（下面是我的运行结果）
  # opt hf/3-21g geom=connectivity
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    14          0.013656650 -0.000477084 -0.010395902
   2       1       -0.004057624 0.001700530 0.007415016
   3    14       -0.005600173 -0.001459019 0.001044070
   4       1       -0.001534338 -0.001728457 0.001740062
   5       1          0.001760114 -0.002373529 0.000442991
   6    14          0.005345451 -0.001500841 0.000653647
   7       1          0.000705875 -0.001485429 -0.000479845
   8    14       -0.002042391 0.006738297 0.001667875
   9       1          0.000801546 -0.001205960 -0.002580001
   10       1          0.000009573 -0.000520675 0.001201443
   11    14       -0.000584568 -0.014515032 -0.000718738
   12       1          0.000938577 -0.002055331 0.000390435
   13    14       -0.003601733 0.013516874 0.001453588
   14       1       -0.000514895 0.001133051 -0.000052594
   15       1       -0.000461745 0.000166829 -0.001627694
   16    14       -0.009196885 0.002267254 -0.005260616
   17       1          0.000612988 0.001112033 0.001014914
   18    14       -0.000282532 -0.002157993 0.002959183
   19       1          0.000103489 0.000085038 0.000294725
   20       1          0.002926647 0.001324259 0.000836530
   21    14          0.003583976 0.004924974 -0.000284153
   22       1       -0.000527030 0.001713301 -0.001137274
   23       1       -0.002040973 -0.005203088 0.001422339
-------------------------------------------------------------------
Cartesian Forces:  Max    0.014515032 RMS    0.004094319

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
NTrRot= -1 NTRed= 249 NAtoms= 23 NSkip= 186 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in /root/pmmp/chemsoft/g09/l103.exe at Fri May 31 16:49:28 2013.
Job cpu time:  0 days  0 hours 20 minutes 24.9 seconds.
File lengths (MBytes):  RWF=    15 Int=    0 D2E=    0 Chk=    5 Scr=    1

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