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ddwy

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[求助] 结构优化出现L106的错误已有2人参与

大家好：
我做一个钠离子和两个氯离子的结构优化，但是总是出现这样的错误，不知道怎么改正，做一个锌离子和两个氯离子的结构也是，请各位帮忙，谢谢

      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl= 2527 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          0 NGrid=          0.
Symmetry not used in FoFCou.
Leave Link  703 at Sat Jul 26 17:23:45 2014, MaxMem=  104857600 cpu:    12.6
(Enter /public/software/g09/l716.exe)
Dipole       = 1.25847998D-01-2.78652121D-01 7.89816716D-02
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1    11          0.001574983 -0.000627424 -0.000448449
   2    17       -0.013771592 -0.001441194 0.001151817
   3    17          0.012196609 0.002068617 -0.000703368
-------------------------------------------------------------------
Cartesian Forces:  Max    0.013771592 RMS    0.006233128
Leave Link  716 at Sat Jul 26 17:23:45 2014, MaxMem=  104857600 cpu:    0.2
(Enter /public/software/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Eigenvalue    4 is 2.22D-01 should be less than    0.000000 Eigenvector:
                        A1       A2       R1       R2
1                   0.89563  -0.44458 0.00994 0.00987
NTrRot= -1 NTRed=    4 NAtoms=    3 NSkip=    1 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in /public/software/g09/l103.exe at Sat Jul 26 17:23:45 2014.
Job cpu time:  0 days  0 hours  1 minutes 10.8 seconds.
File lengths (MBytes):  RWF=    9 Int=    0 D2E=    0 Chk=    1 Scr=    1

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