如题！
output文件输出为：
Excited State 1: Singlet-A 3.6786 eV 337.05 nm f=2.2528 <S**2>=0.000
196 -> 202 -0.12019
197 -> 203 -0.11290
198 -> 204 0.10812
199 -> 201 0.46680
199 -> 205 0.11327
200 -> 202 0.46165
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -2310.10691429
Copying the excited state density for this state as the 1-particle RhoCI density.
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+2/900
