[molpro-user] Problem with geometry

[lilianna bryjko]

Hi,

I have problem to perform Molpro hf calculations for thymine. It could be great if give me any suggestions


***,thymine  singlet
memory,400,m;

geomtyp=xyz
SYMMETRY,Z
geometry={
15
thymine
C    1.245476     -0.782742   0.000
C   -1.196424     -0.706271   0.000
C   -1.262246     0.646286    0.000
C    0.000000     1.396300    0.000
H   -2.084733     -1.330406   0.000
O    2.296621     -1.404717   0.000
O    0.093294     2.617446    0.000
N    1.160675     0.599757    0.000
H    2.046328     1.096300    0.000
N    0.000000     -1.396300   0.000
H    0.017804     -2.407787   0.000
C    -2.548310     1.422447   0.000
H    -2.611968     2.074179   0.879
H    -2.612225     2.074433  -0.879
H    -3.413692     0.751463   0.000
}

basis=cc-pVDZ

gprint,basis,distance,angle
gprint,orbital=104
gexpec,DM

hf
orbital,2100


The program does not read Cs symmetry, what seems be strange, while for a similar molecule worked before.

Best wishes,
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