------------------------- 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= 0.069004 au 1.878 eV 15144.6 cm**-1 = 0.826036 Mult 3 320a -> 322a : 0.062624 (c= 0.25024826) 321a -> 322a : 0.799693 (c= -0.89425565) 320b -> 322b : 0.014804 (c= 0.12167197) 321b -> 322b : 0.100862 (c= -0.31758715) STATE 2: E= 0.070110 au 1.908 eV 15387.3 cm**-1 = 0.748318 Mult 1 321a -> 322a : 0.115799 (c= 0.34029271) 320b -> 322b : 0.045908 (c= 0.21426115) 321b -> 322b : 0.817932 (c= -0.90439613) STATE 3: E= 0.076093 au 2.071 eV 16700.5 cm**-1 = 0.926541 Mult 3 320a -> 322a : 0.686670 (c= -0.82865545) 321a -> 322a : 0.066779 (c= -0.25841542) 320b -> 322b : 0.182757 (c= -0.42750082) 321b -> 322b : 0.026423 (c= -0.16255006) STATE 4: E= 0.077255 au 2.102 eV 16955.5 cm**-1 = 0.971101 Mult 3 320a -> 322a : 0.201625 (c= -0.44902721) 320b -> 322b : 0.700237 (c= 0.83680187) 321b -> 322b : 0.045739 (c= 0.21386765) ------------------------------------------ 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= 0.069004 au 1.878 eV 15144.6 cm**-1 321a -> 322a : n= 0.87642973 320a -> 323a : n= 0.00113106 319a -> 324a : n= 0.00018740 318a -> 325a : n= 0.00017133 321b -> 322b : n= 0.11964283 320b -> 323b : n= 0.00092325 319b -> 324b : n= 0.00028447 318b -> 325b : n= 0.00010641 ------------------------------------------ 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= 0.070110 au 1.908 eV 15387.3 cm**-1 321a -> 322a : n= 0.12031102 320a -> 323a : n= 0.00073154 319a -> 324a : n= 0.00022060 318a -> 325a : n= 0.00011961 321b -> 322b : n= 0.87613132 320b -> 323b : n= 0.00098054 319b -> 324b : n= 0.00017970 318b -> 325b : n= 0.00015257 317b -> 326b : n= 0.00011046 ------------------------------------------ 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= 0.076093 au 2.071 eV 16700.5 cm**-1 321a -> 322a : n= 0.77496215 320a -> 323a : n= 0.00188039 319a -> 324a : n= 0.00035527 318a -> 325a : n= 0.00024412 317a -> 326a : n= 0.00022500 316a -> 327a : n= 0.00013218 315a -> 328a : n= 0.00012023 321b -> 322b : n= 0.21743404 320b -> 323b : n= 0.00286286 319b -> 324b : n= 0.00029145 318b -> 325b : n= 0.00017193 317b -> 326b : n= 0.00013106 316b -> 327b : n= 0.00010687 ------------------------------------------ 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= 0.077255 au 2.102 eV 16955.5 cm**-1 321a -> 322a : n= 0.21610463 320a -> 323a : n= 0.00490006 319a -> 324a : n= 0.00031252 318a -> 325a : n= 0.00016521 321b -> 322b : n= 0.77307327 320b -> 323b : n= 0.00232255 319b -> 324b : n= 0.00043063 318b -> 325b : n= 0.00034202 317b -> 326b : n= 0.00027055 316b -> 327b : n= 0.00022241 315b -> 328b : n= 0.00019298