------------------------- TD-DFT/TDA EXCITED STATES ------------------------- the weight of the individual excitations are printed if larger than 1.0e-02 UHF/UKS reference: multiplicity estimated based on rounded value, RELEVANCE IS LIMITED! STATE 1: E= 0.083671 au 2.277 eV 18363.6 cm**-1 = 1.134216 Mult 3 320a -> 322a : 0.013204 (c= 0.11491037) 321a -> 322a : 0.526813 (c= -0.72581912) 320b -> 322b : 0.010438 (c= -0.10216645) 321b -> 322b : 0.406523 (c= 0.63759156) STATE 2: E= 0.084016 au 2.286 eV 18439.3 cm**-1 = 1.136072 Mult 3 321a -> 322a : 0.408186 (c= -0.63889416) 320b -> 322b : 0.011421 (c= 0.10686967) 321b -> 322b : 0.528395 (c= -0.72690816) STATE 3: E= 0.096493 au 2.626 eV 21177.8 cm**-1 = 1.156410 Mult 3 320a -> 322a : 0.869184 (c= -0.93230044) 321a -> 322a : 0.022965 (c= -0.15154353) 320b -> 322b : 0.069358 (c= -0.26335815) STATE 4: E= 0.096554 au 2.627 eV 21191.1 cm**-1 = 1.141502 Mult 3 320a -> 322a : 0.070121 (c= 0.26480463) 320b -> 322b : 0.869884 (c= -0.93267594) 321b -> 322b : 0.024293 (c= -0.15586215) ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 1 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s1.nto Threshold for printing occupation numbers 0.000100 E= 0.083671 au 2.277 eV 18363.6 cm**-1 321a -> 322a : n= 0.56101755 320a -> 323a : n= 0.00117582 319a -> 324a : n= 0.00023937 318a -> 325a : n= 0.00020330 317a -> 326a : n= 0.00016385 316a -> 327a : n= 0.00012984 321b -> 322b : n= 0.43384633 320b -> 323b : n= 0.00154614 319b -> 324b : n= 0.00024338 318b -> 325b : n= 0.00020380 317b -> 326b : n= 0.00014789 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 2 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s2.nto Threshold for printing occupation numbers 0.000100 E= 0.084016 au 2.286 eV 18439.3 cm**-1 321a -> 322a : n= 0.43272000 320a -> 323a : n= 0.00235697 319a -> 324a : n= 0.00027771 318a -> 325a : n= 0.00020382 317a -> 326a : n= 0.00018511 316a -> 327a : n= 0.00015400 315a -> 328a : n= 0.00013052 321b -> 322b : n= 0.55990619 320b -> 323b : n= 0.00200046 319b -> 324b : n= 0.00025726 318b -> 325b : n= 0.00022328 317b -> 326b : n= 0.00019110 316b -> 327b : n= 0.00018882 315b -> 328b : n= 0.00012802 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 3 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s3.nto Threshold for printing occupation numbers 0.000100 E= 0.096493 au 2.626 eV 21177.8 cm**-1 321a -> 322a : n= 0.91601786 320a -> 323a : n= 0.00133871 319a -> 324a : n= 0.00055837 318a -> 325a : n= 0.00027869 317a -> 326a : n= 0.00015695 316a -> 327a : n= 0.00014906 315a -> 328a : n= 0.00012046 321b -> 322b : n= 0.07622245 320b -> 323b : n= 0.00289825 319b -> 324b : n= 0.00103572 318b -> 325b : n= 0.00031794 317b -> 326b : n= 0.00016186 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 4 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s4.nto Threshold for printing occupation numbers 0.000100 E= 0.096554 au 2.627 eV 21191.1 cm**-1 321a -> 322a : n= 0.07572784 320a -> 323a : n= 0.00351491 319a -> 324a : n= 0.00104315 318a -> 325a : n= 0.00025468 317a -> 326a : n= 0.00014848 321b -> 322b : n= 0.91574617 320b -> 323b : n= 0.00200414 319b -> 324b : n= 0.00047150 318b -> 325b : n= 0.00015470 317b -> 326b : n= 0.00014138 316b -> 327b : n= 0.00012267