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start actch5
geometry units angstrom noautoz
C 8.77882 4.09466 8.18421
H 9.37839 4.74587 7.64094
H 8.17915 3.55170 7.53275
H 9.37839 3.44344 8.72748
H 8.17915 4.63761 8.83567
H 7.639446 5.126265 9.421984
end
charge 0
basis
H library 6-31g**
C library 6-31g**
# bqH library H 6-31g**
# bqC library C 6-31g**
end
DRIVER
default
xyz opti
END
scf
doublet; rohf
end
task scf
dft
odft
mult 2
xc pbe0
disp vdw 3 s6 1.00
direct
end
set geometry:actlist 1 2 3 4 5
task dft optimize
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