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AkAFootman

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专业: 理论和计算化学

[求助] opt优化出错 Error in internal coordinate system

我的输入文件
# opt hf/3-21g

Title Card Required

0 1
C                0.00000000 0.00000000 0.00000000
N                0.00000000 0.00000000 1.20880806
N                1.18200212 0.00000000 0.25315592
S                -1.11911895 0.00000000 -1.38418669

试过改成内坐标的形式，试过改成b3lyp/6-311+g(3df)的方法了，
都是同样的Error in internal coordinate system.  Error termination via Lnk1e in /opt/g09/l103.exe

我改成opt freq就可以计算了，但是优化出来的结果cbs计算出错，请问大神是什么原因

输出log的最后几行：
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=          -32.6684 YYYY=          -72.3375 ZZZZ=          -305.4186 XXXY=             0.0000
XXXZ=             0.0000 YYYX=             0.0000 YYYZ=             0.0000 ZZZX=             0.0000
ZZZY=             0.0000 XXYY=          -16.5516 XXZZ=          -56.2526 YYZZ=          -71.3913
XXYZ=             0.0000 YYXZ=             0.0000 ZZXY=             0.0000
N-N= 1.243429947065D+02 E-N=-1.530941424152D+03  KE= 5.410836918169D+02
Symmetry A1 KE= 4.094009021873D+02
Symmetry A2 KE= 5.302694822707D-97
Symmetry B1 KE= 4.056158226245D+01
Symmetry B2 KE= 9.112120736717D+01
  Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000
Approx polarizability:  12.803 0.000  33.160 0.000 0.000  44.771
Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1       6       -0.383766403 0.000000000 0.000000000
   2       7          0.173802913 -0.021933804 0.000000000
   3       7          0.173802913 0.021933804 0.000000000
   4    16          0.036160577 0.000000000 0.000000000
-------------------------------------------------------------------
Cartesian Forces:  Max    0.383766403 RMS    0.132275385

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
NTrRot= -1 NTRed=    6 NAtoms=    4 NSkip=    0 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in /opt/g09/l103.exe at Sat Apr  2 12:06:57 2016.
Job cpu time:  0 days  0 hours  0 minutes  6.1 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

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