[molpro-user] quinone partial optimization

[george]

Dear molpro users
                               i tried to do partial optimization for the
molecule C8H6F2 which is a subtituted quinone with ch2 and cf2 group at para
position
i wrote zmat for this molecule and made only one of the variable (dihedral
angle) inactive in the optg command the molecule belongs to c2 symmetry
when i run the input it does single point energy calculation initially and
when it comes to optimization stage it displays the following error message
and exit
 The request for symmetry elements XY, cannot be honoured
 ? Error
 ? Symmetry problem
 ? The problem occurs in zmatrix.f:zmat_orient
when i give nosym card at the begining of input file the program runs
without any problem but i want to do partial optimization in C2 symmetry
only
i put the input file below

***,quinone in C2 geometry partial optimization
print,basis,orbitals,civector
angstrom
geometry={
X
X  1  1.0
C  2  XC3  1   90
C  2  XC4  1   90   3   B1
C  2  XC5  1   90   4   B2
C  2  XC6  1   90   5   B3
C  2  XC7  1   90   6   B4
C  2  XC8  1   90   7   B5
X  3  1.0  2   90   1   0
C  3  C1   9   90   2   180
H  4  HC4  3   A32  2   180
H  5  HC5  4   A42  2   180
C  6  C2   5   A52  2   180
H  7  HC7  6   A62  2   180
H  8  HC8  7   A72  2   180
H 10  H1   3   B6   4   D1
H 10  H1   3  -B6   4   D1
F 13  F1   6   B6   5   D1
F 13  F1   6  -B6   5   D1
}

A32 = 120.0
A42 = 120.0
A52 = 120.0
A62 = 120.0
A72 = 120.0
XC3 = 1.3
XC6 = 1.3
XC4 = 1.3
XC5 = 1.3
XC7 = 1.3
XC8 = 1.3
HC4 = 1.08
HC8 = 1.08
HC5 = 1.08
HC7 = 1.08
C1  = 1.40
C2  = 1.40
B1  = 60.0
B2  = 60.0
B3  = 60.0
B4  = 60.0
B5  = 60.0
H1  = 1.08
H2  = 1.08
F1  = 1.30
F2  = 1.30
B6  = 120.0
B7  = 120.0
D1  = 10

basis = vdz
hf
{optg;inactive,D1}
put,molden,ben_c2v.molden
---

can any one help me to run partial optimization in C2 symmetry

-- 
**
*
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F George Densingh Xavier

Post doctoral Research Associate of Prof. Shmuel Zillberg

Institute of Chemistry (Los Angeles Building)

The Hebrew University of Jerusalem

Edmond J. Safra Campus

Givat Ram, Jerusalem 91904

ISRAEL

Mobile 054-3913952

george.xavier at mail.huji.ac.il
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