# Molecule : Tetrazine
# Comment  : 
# code     : Dalton
# method   : CCSD,aug-cc-pVTZ
# geom     : CC3,aug-CC-pVTZ
# DOI      : 10.1021/acs.jctc.9b01216,true

# 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_g        1       1     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   2.64          _              _            false
  1       1     A_g        1       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   3.96          _              _            false
  1       1     A_g        1       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.26          _              _            false
  1       1     A_g        1       1     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37          _              _            false
  1       1     A_g        1       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.84          _              _            false
  1       1     A_g        2       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   5.77          _              _            false
  1       1     A_g        2       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   6.66          _              _            false
  1       1     A_g        2       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   7.32          _              _            false
  1       1     A_g        1       3     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   1.96          _              _            false
  1       1     A_g        1       3     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   3.66          _              _            false
  1       1     A_g        1       3     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   4.31          _              _            false
  1       1     A_g        1       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27          _              _            false
  1       1     A_g        1       3     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53          _              _            false
  1       1     A_g        1       3     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.23          _              _            false
  1       1     A_g        2       3     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   5.28          _              _            false
  1       1     A_g        2       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52          _              _            false
