Hi ..thanks for reply ..I tried as u said ...that is using noautoz and noautosym ..but still coordinates are changing ...
start H2
title "H2"
charge 0
geometry noautoz noautosym
H1 0 0 0
H2 0 0 0.74
end
basis
H1 library 6-31g
H2 library 6-31g
end
dft
mult 1
xc b3ylp
maxiter 1000
print "final evals" "final vectors"
end
O/P is ....
XYZ format geometry
-------------------
2
geometry
H1 0.00000000 0.00000000 -0.37000000
H2 0.00000000 0.00000000 0.37000000
Please guide ..
Thanks
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