[molpro-user] symmetry problem in geometry optimization?

[Jeong Sik Lim]

Dear all,

 

I am optimizing I2CO2 vdw cluster in HF/aug-cc-pvtz(-pp) and C2v point
group. Whenever it stops, following message is given 

 

"? Error

? Symmetry problem

? The problem occurs in zmatrix.f:zmat_orient"

 

Is there anyone to help me to solve this problem?

 

Please see the next geometry specification.

 

B1=4.6199965

B2=2.69842524

B3=1.13624412

B4=1.13624412

A1=73.02001729

A2=90.09238926

A3=90.09238926

D1=90.02821097

D2=179.94357807

 

geometry={

I1,              

 C1,                  I1,            B1

I2,                  I1,            B2,    C1,            A1,

O1,                  C1,            B3,    I1,            A2,    I2,
D1,  0   

 O2,                  C1,            B3,    I1,            A2,    O1,
D2,  0  

}

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