Excited State 1: Singlet-?Sym 0.9124 eV 1358.87 nm f=0.0070 <S**2>=0.000
158 ->162 0.14803
159 ->162 0.10210
160 ->162 0.55778
161 ->162 -0.39229
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-DFT) = -3541.90886301
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: Singlet-?Sym 1.2014 eV 1031.99 nm f=0.0584 <S**2>=0.000
159 ->162 0.28759
160 ->162 0.30603
161 ->162 0.59278
161 <-162 -0.19602
Excited state symmetry could not be determined.
Excited State 3: Singlet-?Sym 1.5343 eV 808.11 nm f=0.2452 <S**2>=0.000
159 ->162 0.61230
160 ->162 -0.22721
161 ->162 -0.18460
CIS 的結果
Excited state symmetry could not be determined.
Excited State 1: Singlet-?Sym 1.3081 eV 947.82 nm f=0.0611 <S**2>=0.000
158 ->162 0.17111
159 ->162 0.10408
160 ->162 0.51052
161 ->162 -0.41827
This state for optimization and/or second-order correction.
Total Energy, E(CIS/TDA) = -3529.58884801
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: Singlet-?Sym 1.5565 eV 796.58 nm f=0.2048 <S**2>=0.000
158 ->162 0.12061
159 ->162 0.26060
160 ->162 0.33821
161 ->162 0.52772
Excited state symmetry could not be determined.
Excited State 3: Singlet-?Sym 2.0180 eV 614.40 nm f=0.4896 <S**2>=0.000
159 ->162 0.61366
160 ->162 -0.23362
161 ->162 -0.14187