------------------------- 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= 0.069734 au 1.898 eV 15304.8 cm**-1 = 2.128888 Mult 3 318b -> 322b : 0.022492 (c= -0.14997222) 320b -> 321b : 0.944891 (c= -0.97205491) STATE 2: E= 0.071929 au 1.957 eV 15786.6 cm**-1 = 2.122955 Mult 3 318b -> 321b : 0.023442 (c= 0.15310710) 320b -> 322b : 0.942800 (c= 0.97097906) STATE 3: E= 0.086272 au 2.348 eV 18934.6 cm**-1 = 2.129321 Mult 3 319b -> 321b : 0.988476 (c= 0.99422108) STATE 4: E= 0.087734 au 2.387 eV 19255.5 cm**-1 = 2.113434 Mult 3 319b -> 322b : 0.992504 (c= 0.99624520) ------------------------------------------ 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= 0.069734 au 1.898 eV 15304.8 cm**-1 322a -> 323a : n= 0.00291785 321a -> 324a : n= 0.00185236 320a -> 325a : n= 0.00034278 319a -> 326a : n= 0.00028437 318a -> 327a : n= 0.00026275 320b -> 321b : n= 0.96066403 319b -> 322b : n= 0.03066164 318b -> 323b : n= 0.00045244 317b -> 324b : n= 0.00038742 316b -> 325b : n= 0.00020821 315b -> 326b : n= 0.00017808 314b -> 327b : n= 0.00011766 313b -> 328b : n= 0.00010186 ------------------------------------------ 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= 0.071929 au 1.957 eV 15786.6 cm**-1 322a -> 323a : n= 0.00499659 321a -> 324a : n= 0.00331285 320a -> 325a : n= 0.00032177 319a -> 326a : n= 0.00026168 318a -> 327a : n= 0.00017914 317a -> 328a : n= 0.00016892 320b -> 321b : n= 0.95627403 319b -> 322b : n= 0.03103354 318b -> 323b : n= 0.00046574 317b -> 324b : n= 0.00027811 316b -> 325b : n= 0.00019545 315b -> 326b : n= 0.00016940 314b -> 327b : n= 0.00015974 313b -> 328b : n= 0.00014216 312b -> 329b : n= 0.00013869 311b -> 330b : n= 0.00011294 ------------------------------------------ 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= 0.086272 au 2.348 eV 18934.6 cm**-1 322a -> 323a : n= 0.00221086 321a -> 324a : n= 0.00017005 320a -> 325a : n= 0.00011036 320b -> 321b : n= 0.99442998 319b -> 322b : n= 0.00232032 318b -> 323b : n= 0.00026635 317b -> 324b : n= 0.00010646