# Molecule : Pyrrole
# Comment  : 
# code     : MOLPRO
# method   : NEVPT2,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ 
# DOI      : 10.1021/acs.jctc.9b01216

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
#######################  #######################  ########################################  ############# ####### ################### ##############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
  1       1     A_1        1       1     A_2          (\pi \rightarrow 3s)                    5.51          _              _            false
  1       1     A_1        1       1     B_1          (\pi \rightarrow 3p)                    6.32          _              _            false
  1       1     A_1        2       1     A_2          (\pi \rightarrow 3p)                    6.44          _              _            false
  1       1     A_1        1       1     B_2          (\pi \rightarrow \pi^\star)             6.48          _              _            false
  1       1     A_1        2       1     A_1          (\pi \rightarrow \pi^\star)             6.53          _              _            false
  1       1     A_1        2       1     B_2          (\pi \rightarrow 3p)                    6.62          _              _            false
  1       1     A_1        1       3     B_2          (\pi \rightarrow \pi^\star)             4.74          _              _            false
  1       1     A_1        1       3     A_2          (\pi \rightarrow 3s)                    5.49          _              _            false
  1       1     A_1        1       3     A_1          (\pi \rightarrow \pi^\star)             5.56          _              _            false
  1       1     A_1        1       3     B_1          (\pi \rightarrow 3p)                    6.28          _              _            false
