# Molecule : Cyclopentadiene # Comment : # code : CFOUR # method : CCSDT,6-31+G(d) # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 # 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 B_2 (\pi \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.58 _ _ false 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false 1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.52 _ _ false