File: CO_TD_delta.gjf

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cclib-data 1.6.2-2
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%chk=CO_TD_delta
#p pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12) scf=(tight,xqc)

co pbe0

0  1
    C             0        0.000000    0.000000   -0.643075
    O             0        0.000000    0.000000    0.482306