Hi,
I'm getting error while running. Hope someone can help me.
Thanks.
Here is the input file,
start cis_butadiene_3_b3lyp_6311ags
geometry units angstrom
C 0.31725853 -1.62168274 -0.82874292
C 0.51127456 -0.50763626 -0.10522660
C -0.51127456 0.50763626 0.10522660
C -1.75156148 0.43241526 -0.40295427
H 1.10180795 -2.35769498 -0.96511625
H -0.63632202 -1.82818662 -1.30631518
H 1.48038927 -0.33102716 0.36069356
H -0.23033474 1.36752311 0.71278164
H -2.56002319 -0.04423860 0.14406103
H -1.99550080 0.84296522 -1.37649001
end
basis
H library 6-311+g*
C library 6-311+g*
end
dft
xc b3lyp
end
driver
maxiter 1000
end
task dft optimize
task dft freq
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