GENERAL INFO
| Title: | /Testing_functionals_for_UV 1_PBE0_Open_UV |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321369 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C18H12O3 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.384269 |
| C1 | H22 | 1.082903 |
| C1 | C2 | 1.387055 |
| C2 | C3 | 1.389243 |
| C2 | H23 | 1.082926 |
| C3 | C4 | 1.382594 |
| C3 | H24 | 1.083065 |
| C4 | C5 | 1.398211 |
| C4 | H25 | 1.082473 |
| C5 | C7 | 1.455019 |
| C5 | C6 | 1.397590 |
| C6 | H26 | 1.083879 |
| C7 | H27 | 1.087574 |
| C7 | C8 | 1.345868 |
| C8 | C11 | 1.457751 |
| C8 | C9 | 1.480844 |
| C9 | O13 | 1.190050 |
| C9 | O10 | 1.374756 |
| O10 | C12 | 1.379147 |
| C11 | C15 | 1.354077 |
| C11 | C12 | 1.480713 |
| C12 | O14 | 1.192320 |
| C15 | C16 | 1.445516 |
| C15 | H28 | 1.085004 |
| C16 | C17 | 1.405163 |
| C16 | C21 | 1.402131 |
| C17 | C18 | 1.380920 |
| C17 | H29 | 1.084358 |
| C18 | C19 | 1.387785 |
| C18 | H30 | 1.082824 |
| C19 | H31 | 1.083223 |
| C19 | C20 | 1.388787 |
| C20 | C21 | 1.382539 |
| C20 | H32 | 1.083020 |
| C21 | H33 | 1.078993 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.09656936 | Eh |
| Nuclear Repulsion | 1489.30649925 | Eh |
| Electronic Energy | -2407.40306861 | Eh |
| One Electron Energy | -4203.87069242 | Eh |
| Two Electron Energy | 1796.46762381 | Eh |
| Potential Energy | -1832.13196286 | Eh |
| Kinetic Energy | 914.03539350 | Eh |
| Virial Ratio | 2.00444313 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.16675 | 11.89724 | -2.26951 |
| y | -11.48887 | 9.86211 | -1.62676 |
| z | 1.59128 | -1.30380 | 0.28748 |
| μ [Debye] | 7.13501 |
Frontier orbitals
All
Homo/Lumo range:
TDHF / TDDFT
| Root | Spin | Total energy (au) | ∆E (eV) | ∆E (cm-1) | nm | osc. strength | Transition dipole moment | |||
|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | Total | |||||||
| GS | Singlet | -33.739906 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -33.618096 | 3.31 | 26734 | 374.058 | 5.20E-01 | -1.56 | 1.96 | -3.11E-01 | 2.53 |
| 2 | singlet | -33.592741 | 4.00 | 32299 | 309.613 | 3.47E-02 | -4.82E-01 | 3.46E-01 | -3.35E-02 | 5.95E-01 |
| 3 | singlet | -33.589756 | 4.09 | 32954 | 303.457 | 9.92E-03 | 2.91E-01 | -3.95E-03 | -1.18E-01 | 3.14E-01 |
| 4 | singlet | -33.586109 | 4.18 | 33754 | 296.261 | 2.64E-02 | -5.27E-02 | -5.00E-01 | -7.19E-02 | 5.07E-01 |
| 5 | singlet | -33.584947 | 4.22 | 34009 | 294.041 | 3.44E-02 | 5.53E-01 | -1.16E-01 | -1.17E-01 | 5.77E-01 |
| 6 | singlet | -33.574095 | 4.51 | 36391 | 274.796 | 1.45E-02 | 3.61E-01 | -2.22E-02 | -6.91E-03 | 3.62E-01 |
| 7 | singlet | -33.568163 | 4.67 | 37693 | 265.304 | 6.24E-01 | 1.36 | 1.88 | -1.59E-01 | 2.33 |
| 8 | singlet | -33.557592 | 4.96 | 40013 | 249.922 | 9.30E-03 | -2.53E-01 | 1.02E-01 | 4.29E-02 | 2.76E-01 |
| 9 | singlet | -33.556777 | 4.98 | 40192 | 248.809 | 4.47E-02 | -3.91E-01 | 4.51E-01 | 9.60E-02 | 6.05E-01 |
| 10 | singlet | -33.551123 | 5.14 | 41433 | 241.357 | 9.03E-03 | -2.80E-02 | -2.59E-01 | 6.10E-02 | 2.67E-01 |
| 11 | singlet | -33.545582 | 5.29 | 42649 | 234.475 | 4.44E-03 | 1.30E-01 | 1.28E-01 | -2.91E-02 | 1.85E-01 |
| 12 | singlet | -33.542816 | 5.36 | 43256 | 231.184 | 5.13E-02 | -6.15E-01 | -2.40E-02 | -1.07E-01 | 6.25E-01 |
| 13 | singlet | -33.539918 | 5.44 | 43892 | 227.834 | 5.93E-02 | -5.89E-01 | 2.35E-01 | 2.07E-01 | 6.67E-01 |
| 14 | singlet | -33.538740 | 5.47 | 44150 | 226.501 | 4.87E-02 | 3.23E-01 | 4.75E-01 | -1.83E-01 | 6.03E-01 |
| 15 | singlet | -33.538097 | 5.49 | 44292 | 225.778 | 1.36E-02 | -1.03E-02 | 2.90E-01 | 1.29E-01 | 3.18E-01 |
| 16 | singlet | -33.532373 | 5.65 | 45548 | 219.551 | 7.38E-02 | 2.33E-01 | 6.91E-01 | -3.30E-02 | 7.30E-01 |
| 17 | singlet | -33.529074 | 5.74 | 46272 | 216.116 | 2.11E-02 | 3.00E-02 | -3.85E-01 | -3.06E-02 | 3.87E-01 |
| 18 | singlet | -33.524057 | 5.87 | 47373 | 211.093 | 4.43E-04 | 1.80E-02 | -9.63E-03 | 5.16E-02 | 5.54E-02 |
| 19 | singlet | -33.518530 | 6.02 | 48586 | 205.822 | 1.05E-02 | -2.03E-01 | 1.71E-01 | -2.28E-02 | 2.66E-01 |
| 20 | singlet | -33.512749 | 6.18 | 49855 | 200.584 | 1.42E-02 | 2.25E-01 | -9.42E-02 | -1.85E-01 | 3.06E-01 |
| 21 | singlet | -33.510981 | 6.23 | 50243 | 199.035 | 2.95E-03 | -1.31E-01 | 2.62E-02 | 3.72E-02 | 1.39E-01 |
| 22 | singlet | -33.508585 | 6.29 | 50769 | 196.974 | 1.10E-02 | -9.64E-02 | -2.47E-01 | 2.93E-02 | 2.67E-01 |
| 23 | singlet | -33.508369 | 6.30 | 50816 | 196.790 | 1.65E-03 | -9.39E-02 | 3.97E-02 | 1.83E-02 | 1.03E-01 |
| 24 | singlet | -33.504863 | 6.40 | 51586 | 193.854 | 1.24E-02 | -2.45E-01 | 1.38E-01 | 8.68E-03 | 2.81E-01 |
| 25 | singlet | -33.503794 | 6.42 | 51820 | 192.977 | 2.14E-03 | -8.55E-02 | -6.28E-02 | 4.87E-02 | 1.16E-01 |
| 26 | singlet | -33.503468 | 6.43 | 51892 | 192.710 | 9.58E-03 | -1.50E-01 | 1.84E-01 | -6.22E-02 | 2.46E-01 |
| 27 | singlet | -33.497124 | 6.61 | 53284 | 187.675 | 3.92E-01 | 1.11 | 1.08 | -6.77E-02 | 1.55 |
| 28 | singlet | -33.494666 | 6.67 | 53824 | 185.794 | 9.79E-02 | 5.58E-01 | -5.34E-01 | 3.22E-02 | 7.73E-01 |
| 29 | singlet | -33.492853 | 6.72 | 54222 | 184.430 | 3.22E-03 | -1.31E-02 | 7.27E-02 | -1.18E-01 | 1.39E-01 |
| 30 | singlet | -33.492259 | 6.74 | 54352 | 183.988 | 4.31E-03 | 1.05E-01 | -1.17E-01 | -3.44E-02 | 1.61E-01 |
| 31 | singlet | -33.491227 | 6.77 | 54578 | 183.225 | 7.39E-04 | -1.84E-02 | -3.19E-02 | -5.56E-02 | 6.67E-02 |
| 32 | singlet | -33.490112 | 6.80 | 54823 | 182.407 | 1.21E-02 | -1.92E-01 | 1.87E-01 | -2.83E-02 | 2.70E-01 |
| 33 | singlet | -33.487500 | 6.87 | 55396 | 180.519 | 4.04E-02 | -2.38E-01 | -4.05E-01 | -1.38E-01 | 4.90E-01 |
| 34 | singlet | -33.485918 | 6.91 | 55744 | 179.394 | 8.11E-02 | -2.22E-01 | 6.53E-01 | 4.36E-02 | 6.92E-01 |
| 35 | singlet | -33.485299 | 6.93 | 55879 | 178.959 | 1.56E-01 | 7.68E-01 | -5.66E-01 | -1.05E-01 | 9.60E-01 |
| 36 | singlet | -33.483852 | 6.97 | 56197 | 177.947 | 2.08E-02 | -3.05E-01 | -6.12E-02 | 1.58E-01 | 3.49E-01 |
| 37 | singlet | -33.482960 | 6.99 | 56393 | 177.329 | 1.32E-02 | 1.79E-01 | 1.63E-01 | 1.35E-01 | 2.77E-01 |
| 38 | singlet | -33.481281 | 7.04 | 56761 | 176.178 | 1.29E-02 | 3.65E-02 | 2.18E-01 | -1.61E-01 | 2.74E-01 |
| 39 | singlet | -33.479967 | 7.07 | 57050 | 175.288 | 9.80E-03 | 1.01E-01 | 2.05E-01 | 6.20E-02 | 2.37E-01 |
| 40 | singlet | -33.478732 | 7.11 | 57321 | 174.459 | 1.32E-01 | -4.18E-01 | -7.62E-01 | 5.08E-02 | 8.71E-01 |
| 41 | singlet | -33.476450 | 7.17 | 57822 | 172.948 | 3.31E-02 | -2.93E-01 | -1.65E-01 | 2.74E-01 | 4.34E-01 |
| 42 | singlet | -33.474230 | 7.23 | 58309 | 171.502 | 1.97E-02 | 3.30E-01 | 2.40E-02 | 3.93E-02 | 3.33E-01 |
| 43 | singlet | -33.473749 | 7.24 | 58414 | 171.193 | 3.71E-02 | -4.26E-01 | 1.63E-01 | 2.33E-02 | 4.57E-01 |
| 44 | singlet | -33.473099 | 7.26 | 58557 | 170.775 | 3.67E-02 | -3.47E-01 | -2.60E-01 | -1.32E-01 | 4.54E-01 |
| 45 | singlet | -33.472826 | 7.27 | 58617 | 170.601 | 7.10E-03 | 5.22E-02 | 1.87E-01 | 4.41E-02 | 1.99E-01 |
| 46 | singlet | -33.469617 | 7.35 | 59321 | 168.575 | 2.12E-01 | -6.46E-01 | 8.68E-01 | -9.91E-02 | 1.08 |
| 47 | singlet | -33.468214 | 7.39 | 59629 | 167.705 | 1.23E-02 | 2.05E-01 | -1.51E-01 | -5.27E-02 | 2.61E-01 |
| 48 | singlet | -33.467251 | 7.42 | 59840 | 167.113 | 2.44E-02 | -2.94E-01 | 1.54E-01 | 1.55E-01 | 3.67E-01 |
| 49 | singlet | -33.465893 | 7.46 | 60139 | 166.284 | 3.16E-02 | -1.12E-01 | -3.93E-01 | 7.55E-02 | 4.16E-01 |
| 50 | singlet | -33.464348 | 7.50 | 60478 | 165.352 | 1.01E-02 | -1.83E-01 | 1.45E-01 | -2.44E-02 | 2.35E-01 |
| 51 | singlet | -33.463756 | 7.51 | 60608 | 164.998 | 3.85E-02 | 4.00E-01 | 2.02E-01 | 9.13E-02 | 4.57E-01 |
| 52 | singlet | -33.462687 | 7.54 | 60842 | 164.361 | 1.33E-01 | 5.06E-01 | -6.78E-01 | 8.22E-02 | 8.50E-01 |
| 53 | singlet | -33.461684 | 7.57 | 61062 | 163.769 | 3.72E-02 | -3.46E-01 | 2.38E-01 | 1.54E-01 | 4.48E-01 |
| 54 | singlet | -33.461084 | 7.59 | 61194 | 163.416 | 2.00E-03 | -9.48E-02 | 2.64E-02 | 3.30E-02 | 1.03E-01 |
| 55 | singlet | -33.460270 | 7.61 | 61373 | 162.941 | 1.02E-02 | -2.19E-01 | -4.39E-02 | -6.95E-02 | 2.34E-01 |
| 56 | singlet | -33.459812 | 7.62 | 61473 | 162.674 | 3.66E-02 | -3.45E-01 | -2.02E-01 | 1.90E-01 | 4.43E-01 |
| 57 | singlet | -33.457294 | 7.69 | 62026 | 161.225 | 3.02E-01 | -6.05E-01 | 9.92E-01 | 5.02E-01 | 1.26 |
| 58 | singlet | -33.455940 | 7.73 | 62323 | 160.456 | 1.18E-01 | -4.58E-01 | 3.78E-01 | 5.20E-01 | 7.90E-01 |
| 59 | singlet | -33.455223 | 7.75 | 62480 | 160.052 | 3.28E-02 | 2.87E-01 | 1.14E-01 | -2.78E-01 | 4.15E-01 |
| 60 | singlet | -33.454048 | 7.78 | 62738 | 159.394 | 9.32E-03 | 2.00E-01 | 8.04E-02 | 4.62E-02 | 2.21E-01 |
| 61 | singlet | -33.453216 | 7.80 | 62921 | 158.931 | 4.62E-02 | -4.74E-01 | 1.25E-01 | 2.22E-02 | 4.91E-01 |
| 62 | singlet | -33.452977 | 7.81 | 62973 | 158.799 | 1.41E-02 | -2.59E-01 | -6.10E-02 | 5.52E-02 | 2.72E-01 |
| 63 | singlet | -33.451730 | 7.84 | 63247 | 158.112 | 1.11E-01 | -5.86E-01 | 4.76E-01 | 9.05E-02 | 7.60E-01 |
| 64 | singlet | -33.450507 | 7.87 | 63515 | 157.444 | 2.06E-02 | 5.12E-02 | -3.22E-01 | 9.32E-03 | 3.26E-01 |
| 65 | singlet | -33.450236 | 7.88 | 63575 | 157.296 | 2.12E-02 | 3.05E-02 | -2.78E-01 | -1.77E-01 | 3.31E-01 |
| 66 | singlet | -33.449720 | 7.90 | 63688 | 157.017 | 2.13E-01 | -8.32E-01 | 2.30E-01 | 5.95E-01 | 1.04 |
| 67 | singlet | -33.448255 | 7.94 | 64010 | 156.228 | 2.67E-01 | -1.06 | -3.84E-01 | 3.11E-01 | 1.17 |
| 68 | singlet | -33.447669 | 7.95 | 64138 | 155.915 | 4.20E-02 | 4.50E-01 | 1.13E-01 | -1.15E-02 | 4.64E-01 |
| 69 | singlet | -33.446136 | 7.99 | 64475 | 155.101 | 7.92E-02 | 3.20E-01 | 5.44E-01 | 7.73E-02 | 6.36E-01 |
| 70 | singlet | -33.445293 | 8.02 | 64660 | 154.657 | 1.28E-01 | -2.69E-01 | -7.34E-01 | -2.05E-01 | 8.08E-01 |
| 71 | singlet | -33.444358 | 8.04 | 64865 | 154.168 | 5.64E-02 | 4.84E-01 | 6.58E-02 | -2.18E-01 | 5.35E-01 |
| 72 | singlet | -33.443055 | 8.08 | 65151 | 153.492 | 5.05E-03 | -1.52E-01 | -6.19E-03 | -4.58E-02 | 1.59E-01 |
| 73 | singlet | -33.441781 | 8.11 | 65431 | 152.835 | 3.24E-01 | 8.34E-01 | 9.68E-01 | 2.67E-02 | 1.27 |
| 74 | singlet | -33.440411 | 8.15 | 65731 | 152.136 | 1.11E-02 | 1.62E-01 | 1.52E-01 | -7.82E-02 | 2.35E-01 |
| 75 | singlet | -33.439829 | 8.17 | 65859 | 151.841 | 3.88E-03 | -2.57E-02 | -1.32E-01 | 3.57E-02 | 1.39E-01 |
| 76 | singlet | -33.436885 | 8.25 | 66505 | 150.366 | 1.84E-04 | 1.43E-02 | -1.78E-02 | 1.96E-02 | 3.01E-02 |
| 77 | singlet | -33.436335 | 8.26 | 66626 | 150.093 | 6.39E-03 | -1.72E-01 | -1.79E-02 | -4.06E-02 | 1.77E-01 |
| 78 | singlet | -33.435190 | 8.29 | 66877 | 149.530 | 3.64E-02 | -4.01E-01 | 8.86E-02 | -1.02E-01 | 4.23E-01 |
| 79 | singlet | -33.434969 | 8.30 | 66926 | 149.421 | 2.64E-02 | 1.11E-01 | -3.19E-01 | 1.24E-01 | 3.60E-01 |
| 80 | singlet | -33.434489 | 8.31 | 67031 | 149.187 | 2.76E-02 | 2.14E-01 | -2.93E-01 | 5.99E-02 | 3.68E-01 |
| 81 | singlet | -33.433744 | 8.33 | 67194 | 148.823 | 2.62E-02 | 1.36E-01 | 4.70E-03 | 3.31E-01 | 3.58E-01 |
| 82 | singlet | -33.432674 | 8.36 | 67429 | 148.305 | 3.10E-02 | -3.17E-01 | 1.21E-01 | 1.90E-01 | 3.89E-01 |
| 83 | singlet | -33.432243 | 8.37 | 67524 | 148.097 | 2.02E-03 | -4.65E-02 | 4.96E-02 | 7.25E-02 | 9.94E-02 |
| 84 | singlet | -33.430778 | 8.41 | 67845 | 147.395 | 9.35E-03 | -1.70E-01 | 1.24E-01 | 3.19E-02 | 2.13E-01 |
| 85 | singlet | -33.429518 | 8.45 | 68122 | 146.797 | 4.40E-02 | -1.39E-01 | 4.33E-01 | 7.58E-02 | 4.61E-01 |
| 86 | singlet | -33.428655 | 8.47 | 68311 | 146.390 | 2.95E-02 | -1.00E-01 | 3.49E-01 | 9.91E-02 | 3.77E-01 |
| 87 | singlet | -33.428479 | 8.47 | 68350 | 146.307 | 1.19E-02 | 1.26E-01 | -1.68E-01 | -1.14E-01 | 2.39E-01 |
| 88 | singlet | -33.428046 | 8.49 | 68445 | 146.104 | 1.11E-02 | -2.14E-01 | 3.51E-03 | 8.62E-02 | 2.31E-01 |
| 89 | singlet | -33.426491 | 8.53 | 68786 | 145.379 | 5.00E-04 | -2.55E-02 | 4.53E-03 | -4.14E-02 | 4.88E-02 |
| 90 | singlet | -33.426219 | 8.54 | 68846 | 145.253 | 9.81E-03 | -1.50E-01 | -6.38E-02 | -1.42E-01 | 2.16E-01 |
| 91 | singlet | -33.425646 | 8.55 | 68972 | 144.988 | 2.31E-02 | 1.99E-01 | -1.45E-01 | -2.21E-01 | 3.32E-01 |
| 92 | singlet | -33.423803 | 8.60 | 69376 | 144.143 | 8.60E-03 | -1.03E-01 | -7.69E-02 | 1.55E-01 | 2.02E-01 |
| 93 | singlet | -33.423673 | 8.61 | 69405 | 144.084 | 1.13E-02 | 1.05E-01 | -2.04E-01 | -3.24E-02 | 2.32E-01 |
| 94 | singlet | -33.422776 | 8.63 | 69602 | 143.676 | 1.04E-02 | 1.44E-01 | 3.47E-02 | 1.66E-01 | 2.22E-01 |
| 95 | singlet | -33.421990 | 8.65 | 69774 | 143.321 | 2.53E-02 | -1.51E-01 | 1.54E-01 | 2.69E-01 | 3.45E-01 |
| 96 | singlet | -33.421492 | 8.66 | 69884 | 143.097 | 4.67E-03 | -9.85E-02 | -3.11E-02 | -1.06E-01 | 1.48E-01 |
| 97 | singlet | -33.421210 | 8.67 | 69945 | 142.970 | 7.15E-03 | 1.41E-01 | -1.08E-01 | -4.11E-02 | 1.83E-01 |
| 98 | singlet | -33.419924 | 8.71 | 70228 | 142.396 | 5.17E-03 | -8.33E-02 | -1.31E-01 | -8.98E-03 | 1.55E-01 |
| 99 | singlet | -33.419235 | 8.73 | 70379 | 142.090 | 1.37E-04 | -2.35E-02 | 4.57E-03 | 8.37E-03 | 2.52E-02 |
| 100 | singlet | -33.418937 | 8.73 | 70444 | 141.958 | 1.96E-02 | 3.00E-01 | 3.31E-02 | -2.07E-02 | 3.02E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 3.31Osc. strength : 5.20E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 69a | -7.8607 | 72a | -2.9199 | 2.05 |
| 71a | -6.6283 | 72a | -2.9199 | 94.38 |
2 singlet∆E (eV): 4.00Osc. strength : 3.47E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -8.7268 | 73a | -1.8284 | 1.48 |
| 67a | -8.1919 | 72a | -2.9199 | 16.04 |
| 69a | -7.8607 | 72a | -2.9199 | 41.07 |
| 70a | -7.7613 | 72a | -2.9199 | 4.63 |
| 71a | -6.6283 | 73a | -1.8284 | 32.92 |
3 singlet∆E (eV): 4.09Osc. strength : 9.92E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 69a | -7.8607 | 72a | -2.9199 | 2.65 |
| 69a | -7.8607 | 75a | -0.6070 | 1.23 |
| 70a | -7.7613 | 72a | -2.9199 | 86.89 |
| 71a | -6.6283 | 73a | -1.8284 | 1.98 |
| 71a | -6.6283 | 75a | -0.6070 | 4.47 |
4 singlet∆E (eV): 4.18Osc. strength : 2.64E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -8.1919 | 72a | -2.9199 | 27.73 |
| 68a | -7.9360 | 72a | -2.9199 | 51.21 |
| 71a | -6.6283 | 73a | -1.8284 | 13.2 |
| 71a | -6.6283 | 74a | -0.8176 | 2.79 |
5 singlet∆E (eV): 4.22Osc. strength : 3.44E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -8.1919 | 72a | -2.9199 | 40.57 |
| 68a | -7.9360 | 72a | -2.9199 | 38.21 |
| 69a | -7.8607 | 72a | -2.9199 | 1.88 |
| 71a | -6.6283 | 73a | -1.8284 | 12.92 |
| 71a | -6.6283 | 74a | -0.8176 | 2.68 |
6 singlet∆E (eV): 4.51Osc. strength : 1.45E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.8996 | 72a | -2.9199 | 4.91 |
| 66a | -8.7268 | 72a | -2.9199 | 52.62 |
| 67a | -8.1919 | 73a | -1.8284 | 28.7 |
| 67a | -8.1919 | 76a | -0.2894 | 1.99 |
| 69a | -7.8607 | 73a | -1.8284 | 6.41 |
7 singlet∆E (eV): 4.67Osc. strength : 6.24E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -10.1363 | 72a | -2.9199 | 1.44 |
| 65a | -8.8996 | 72a | -2.9199 | 1.11 |
| 67a | -8.1919 | 72a | -2.9199 | 7.97 |
| 68a | -7.9360 | 72a | -2.9199 | 1.1 |
| 69a | -7.8607 | 72a | -2.9199 | 43.77 |
| 71a | -6.6283 | 73a | -1.8284 | 31.23 |
| 71a | -6.6283 | 75a | -0.6070 | 1.22 |
| 71a | -6.6283 | 76a | -0.2894 | 4.29 |
8 singlet∆E (eV): 4.96Osc. strength : 9.30E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.8996 | 72a | -2.9199 | 1.41 |
| 66a | -8.7268 | 72a | -2.9199 | 27.91 |
| 67a | -8.1919 | 73a | -1.8284 | 28.97 |
| 67a | -8.1919 | 76a | -0.2894 | 1.52 |
| 68a | -7.9360 | 72a | -2.9199 | 1.01 |
| 68a | -7.9360 | 73a | -1.8284 | 3.25 |
| 69a | -7.8607 | 73a | -1.8284 | 17.45 |
| 71a | -6.6283 | 74a | -0.8176 | 14.11 |
9 singlet∆E (eV): 4.98Osc. strength : 4.47E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -8.7268 | 72a | -2.9199 | 7.1 |
| 67a | -8.1919 | 73a | -1.8284 | 5.76 |
| 68a | -7.9360 | 72a | -2.9199 | 5.1 |
| 68a | -7.9360 | 73a | -1.8284 | 13.84 |
| 68a | -7.9360 | 76a | -0.2894 | 1.89 |
| 69a | -7.8607 | 73a | -1.8284 | 4.43 |
| 71a | -6.6283 | 74a | -0.8176 | 57.88 |
10 singlet∆E (eV): 5.14Osc. strength : 9.03E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 70a | -7.7613 | 72a | -2.9199 | 4.68 |
| 70a | -7.7613 | 73a | -1.8284 | 57.18 |
| 70a | -7.7613 | 77a | 0.0111 | 1.28 |
| 71a | -6.6283 | 75a | -0.6070 | 33.13 |
11 singlet∆E (eV): 5.29Osc. strength : 4.44E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.8996 | 72a | -2.9199 | 58.44 |
| 66a | -8.7268 | 72a | -2.9199 | 6.6 |
| 67a | -8.1919 | 73a | -1.8284 | 1.62 |
| 69a | -7.8607 | 73a | -1.8284 | 4.91 |
| 71a | -6.6283 | 76a | -0.2894 | 6.47 |
| 71a | -6.6283 | 77a | 0.0111 | 14.85 |
12 singlet∆E (eV): 5.36Osc. strength : 5.13E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.8996 | 72a | -2.9199 | 12.29 |
| 67a | -8.1919 | 73a | -1.8284 | 21.71 |
| 68a | -7.9360 | 73a | -1.8284 | 2.28 |
| 69a | -7.8607 | 73a | -1.8284 | 54.54 |
13 singlet∆E (eV): 5.44Osc. strength : 5.93E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.8996 | 73a | -1.8284 | 1.89 |
| 66a | -8.7268 | 73a | -1.8284 | 17.48 |
| 67a | -8.1919 | 72a | -2.9199 | 1.18 |
| 67a | -8.1919 | 73a | -1.8284 | 1.27 |
| 68a | -7.9360 | 73a | -1.8284 | 49.33 |
| 69a | -7.8607 | 73a | -1.8284 | 1.66 |
| 69a | -7.8607 | 74a | -0.8176 | 4.69 |
| 70a | -7.7613 | 73a | -1.8284 | 1.72 |
| 71a | -6.6283 | 74a | -0.8176 | 11.88 |
| 71a | -6.6283 | 75a | -0.6070 | 3.48 |
14 singlet∆E (eV): 5.47Osc. strength : 4.87E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -8.1919 | 73a | -1.8284 | 1.13 |
| 68a | -7.9360 | 73a | -1.8284 | 5.35 |
| 69a | -7.8607 | 73a | -1.8284 | 1.25 |
| 70a | -7.7613 | 73a | -1.8284 | 33.6 |
| 70a | -7.7613 | 76a | -0.2894 | 1.41 |
| 70a | -7.7613 | 77a | 0.0111 | 3.25 |
| 71a | -6.6283 | 74a | -0.8176 | 1.32 |
| 71a | -6.6283 | 75a | -0.6070 | 46.77 |
15 singlet∆E (eV): 5.49Osc. strength : 1.36E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.8996 | 73a | -1.8284 | 6.24 |
| 66a | -8.7268 | 73a | -1.8284 | 58.72 |
| 66a | -8.7268 | 76a | -0.2894 | 2.62 |
| 67a | -8.1919 | 72a | -2.9199 | 2.85 |
| 68a | -7.9360 | 73a | -1.8284 | 14.64 |
| 69a | -7.8607 | 74a | -0.8176 | 1.95 |
| 70a | -7.7613 | 73a | -1.8284 | 1.61 |
| 71a | -6.6283 | 74a | -0.8176 | 3.63 |
| 71a | -6.6283 | 75a | -0.6070 | 1.58 |
16 singlet∆E (eV): 5.65Osc. strength : 7.38E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.4197 | 72a | -2.9199 | 46.08 |
| 65a | -8.8996 | 72a | -2.9199 | 1.47 |
| 68a | -7.9360 | 74a | -0.8176 | 1.44 |
| 69a | -7.8607 | 72a | -2.9199 | 1.13 |
| 71a | -6.6283 | 73a | -1.8284 | 1.03 |
| 71a | -6.6283 | 76a | -0.2894 | 39.13 |
| 71a | -6.6283 | 77a | 0.0111 | 4.89 |
17 singlet∆E (eV): 5.74Osc. strength : 2.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -9.9355 | 72a | -2.9199 | 1.61 |
| 64a | -9.4197 | 72a | -2.9199 | 47.82 |
| 65a | -8.8996 | 73a | -1.8284 | 3.18 |
| 68a | -7.9360 | 74a | -0.8176 | 2.11 |
| 69a | -7.8607 | 73a | -1.8284 | 1.19 |
| 71a | -6.6283 | 76a | -0.2894 | 36.73 |
18 singlet∆E (eV): 5.87Osc. strength : 4.43E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -9.9355 | 72a | -2.9199 | 90.4 |
| 63a | -9.9355 | 73a | -1.8284 | 3.99 |
19 singlet∆E (eV): 6.02Osc. strength : 1.05E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -10.2403 | 72a | -2.9199 | 2.54 |
| 64a | -9.4197 | 72a | -2.9199 | 1.77 |
| 65a | -8.8996 | 72a | -2.9199 | 7.4 |
| 68a | -7.9360 | 74a | -0.8176 | 1.99 |
| 69a | -7.8607 | 73a | -1.8284 | 1.42 |
| 69a | -7.8607 | 74a | -0.8176 | 2.02 |
| 70a | -7.7613 | 75a | -0.6070 | 6.24 |
| 71a | -6.6283 | 77a | 0.0111 | 66.03 |
20 singlet∆E (eV): 6.18Osc. strength : 1.42E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.3901 | 72a | -2.9199 | 1.53 |
| 62a | -10.1363 | 72a | -2.9199 | 1.65 |
| 65a | -8.8996 | 73a | -1.8284 | 2.21 |
| 65a | -8.8996 | 74a | -0.8176 | 1.7 |
| 68a | -7.9360 | 73a | -1.8284 | 6.38 |
| 68a | -7.9360 | 76a | -0.2894 | 25.73 |
| 68a | -7.9360 | 77a | 0.0111 | 4.56 |
| 69a | -7.8607 | 74a | -0.8176 | 49.37 |
21 singlet∆E (eV): 6.23Osc. strength : 2.95E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.3901 | 72a | -2.9199 | 1.15 |
| 61a | -10.2403 | 72a | -2.9199 | 25.64 |
| 61a | -10.2403 | 73a | -1.8284 | 1.44 |
| 62a | -10.1363 | 72a | -2.9199 | 9.51 |
| 65a | -8.8996 | 73a | -1.8284 | 45.44 |
| 66a | -8.7268 | 73a | -1.8284 | 6.02 |
| 69a | -7.8607 | 74a | -0.8176 | 2.18 |
22 singlet∆E (eV): 6.29Osc. strength : 1.10E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.3901 | 72a | -2.9199 | 14.94 |
| 61a | -10.2403 | 72a | -2.9199 | 39.28 |
| 61a | -10.2403 | 73a | -1.8284 | 1.74 |
| 62a | -10.1363 | 72a | -2.9199 | 12.8 |
| 65a | -8.8996 | 73a | -1.8284 | 4.91 |
| 68a | -7.9360 | 76a | -0.2894 | 1.38 |
| 69a | -7.8607 | 75a | -0.6070 | 5.17 |
| 70a | -7.7613 | 74a | -0.8176 | 7.87 |
| 70a | -7.7613 | 77a | 0.0111 | 2.01 |
23 singlet∆E (eV): 6.30Osc. strength : 1.65E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.3901 | 72a | -2.9199 | 3.92 |
| 61a | -10.2403 | 72a | -2.9199 | 9.18 |
| 62a | -10.1363 | 72a | -2.9199 | 1.47 |
| 65a | -8.8996 | 75a | -0.6070 | 1.51 |
| 69a | -7.8607 | 75a | -0.6070 | 29.29 |
| 70a | -7.7613 | 74a | -0.8176 | 28.71 |
| 70a | -7.7613 | 76a | -0.2894 | 6.02 |
| 70a | -7.7613 | 77a | 0.0111 | 9.24 |
| 71a | -6.6283 | 75a | -0.6070 | 2.35 |
24 singlet∆E (eV): 6.40Osc. strength : 1.24E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.4448 | 72a | -2.9199 | 12.68 |
| 59a | -10.4448 | 73a | -1.8284 | 2.28 |
| 60a | -10.3901 | 72a | -2.9199 | 51.15 |
| 61a | -10.2403 | 72a | -2.9199 | 11.08 |
| 65a | -8.8996 | 73a | -1.8284 | 14.18 |
| 66a | -8.7268 | 73a | -1.8284 | 1.79 |
| 68a | -7.9360 | 74a | -0.8176 | 1.44 |
25 singlet∆E (eV): 6.42Osc. strength : 2.14E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.4448 | 72a | -2.9199 | 1.86 |
| 69a | -7.8607 | 75a | -0.6070 | 17.62 |
| 70a | -7.7613 | 74a | -0.8176 | 59.31 |
| 70a | -7.7613 | 75a | -0.6070 | 1.09 |
| 70a | -7.7613 | 76a | -0.2894 | 6.94 |
| 70a | -7.7613 | 77a | 0.0111 | 9.04 |
26 singlet∆E (eV): 6.43Osc. strength : 9.58E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.4448 | 72a | -2.9199 | 74.35 |
| 60a | -10.3901 | 72a | -2.9199 | 10.63 |
| 60a | -10.3901 | 73a | -1.8284 | 3.71 |
| 61a | -10.2403 | 72a | -2.9199 | 1.62 |
| 69a | -7.8607 | 75a | -0.6070 | 1.15 |
| 70a | -7.7613 | 74a | -0.8176 | 1.16 |
27 singlet∆E (eV): 6.61Osc. strength : 3.92E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -11.2924 | 72a | -2.9199 | 1.22 |
| 60a | -10.3901 | 72a | -2.9199 | 4.83 |
| 61a | -10.2403 | 72a | -2.9199 | 1.5 |
| 62a | -10.1363 | 72a | -2.9199 | 51.3 |
| 65a | -8.8996 | 73a | -1.8284 | 5.64 |
| 67a | -8.1919 | 76a | -0.2894 | 1.6 |
| 68a | -7.9360 | 74a | -0.8176 | 10.93 |
| 70a | -7.7613 | 75a | -0.6070 | 10.36 |
| 71a | -6.6283 | 73a | -1.8284 | 1.33 |
28 singlet∆E (eV): 6.67Osc. strength : 9.79E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -10.1363 | 73a | -1.8284 | 1.65 |
| 67a | -8.1919 | 74a | -0.8176 | 4.76 |
| 67a | -8.1919 | 75a | -0.6070 | 2.5 |
| 68a | -7.9360 | 74a | -0.8176 | 18.05 |
| 68a | -7.9360 | 75a | -0.6070 | 2.66 |
| 69a | -7.8607 | 74a | -0.8176 | 1.5 |
| 69a | -7.8607 | 75a | -0.6070 | 2 |
| 69a | -7.8607 | 76a | -0.2894 | 42.73 |
| 70a | -7.7613 | 75a | -0.6070 | 12.95 |
29 singlet∆E (eV): 6.72Osc. strength : 3.22E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -8.1919 | 74a | -0.8176 | 72.96 |
| 67a | -8.1919 | 75a | -0.6070 | 2.89 |
| 68a | -7.9360 | 74a | -0.8176 | 2.62 |
| 68a | -7.9360 | 75a | -0.6070 | 4.08 |
| 68a | -7.9360 | 76a | -0.2894 | 1.02 |
| 69a | -7.8607 | 74a | -0.8176 | 3.38 |
| 69a | -7.8607 | 76a | -0.2894 | 6.24 |
30 singlet∆E (eV): 6.74Osc. strength : 4.31E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -8.1919 | 74a | -0.8176 | 7.44 |
| 68a | -7.9360 | 75a | -0.6070 | 85.4 |
| 69a | -7.8607 | 76a | -0.2894 | 2.74 |
31 singlet∆E (eV): 6.77Osc. strength : 7.39E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -9.9355 | 75a | -0.6070 | 1.05 |
| 65a | -8.8996 | 75a | -0.6070 | 2.18 |
| 66a | -8.7268 | 75a | -0.6070 | 4.29 |
| 67a | -8.1919 | 74a | -0.8176 | 3.76 |
| 67a | -8.1919 | 75a | -0.6070 | 66.52 |
| 68a | -7.9360 | 75a | -0.6070 | 3.85 |
| 69a | -7.8607 | 75a | -0.6070 | 7.67 |
| 69a | -7.8607 | 76a | -0.2894 | 1.29 |
| 70a | -7.7613 | 76a | -0.2894 | 2.44 |
| 71a | -6.6283 | 78a | 1.1275 | 1.14 |
32 singlet∆E (eV): 6.80Osc. strength : 1.21E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.4197 | 73a | -1.8284 | 2.62 |
| 67a | -8.1919 | 75a | -0.6070 | 2.14 |
| 70a | -7.7613 | 75a | -0.6070 | 2.62 |
| 71a | -6.6283 | 78a | 1.1275 | 80.27 |
| 71a | -6.6283 | 80a | 1.7204 | 2.79 |
| 71a | -6.6283 | 81a | 1.8224 | 1.54 |
33 singlet∆E (eV): 6.87Osc. strength : 4.04E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -8.7268 | 74a | -0.8176 | 1.87 |
| 66a | -8.7268 | 76a | -0.2894 | 1.87 |
| 66a | -8.7268 | 77a | 0.0111 | 2.76 |
| 67a | -8.1919 | 73a | -1.8284 | 2.54 |
| 67a | -8.1919 | 74a | -0.8176 | 4 |
| 67a | -8.1919 | 76a | -0.2894 | 30.73 |
| 67a | -8.1919 | 77a | 0.0111 | 6.6 |
| 68a | -7.9360 | 74a | -0.8176 | 10.11 |
| 68a | -7.9360 | 76a | -0.2894 | 1.05 |
| 69a | -7.8607 | 77a | 0.0111 | 18.85 |
34 singlet∆E (eV): 6.91Osc. strength : 8.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -10.1363 | 73a | -1.8284 | 10.7 |
| 64a | -9.4197 | 73a | -1.8284 | 41.89 |
| 66a | -8.7268 | 76a | -0.2894 | 1.07 |
| 67a | -8.1919 | 76a | -0.2894 | 5.29 |
| 67a | -8.1919 | 77a | 0.0111 | 1.15 |
| 69a | -7.8607 | 75a | -0.6070 | 1.11 |
| 69a | -7.8607 | 77a | 0.0111 | 7.79 |
| 70a | -7.7613 | 76a | -0.2894 | 7.81 |
| 71a | -6.6283 | 78a | 1.1275 | 1.71 |
| 71a | -6.6283 | 79a | 1.3289 | 1.06 |
35 singlet∆E (eV): 6.93Osc. strength : 1.56E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.3901 | 72a | -2.9199 | 1.63 |
| 62a | -10.1363 | 72a | -2.9199 | 2.48 |
| 64a | -9.4197 | 73a | -1.8284 | 5.75 |
| 65a | -8.8996 | 73a | -1.8284 | 1.01 |
| 65a | -8.8996 | 74a | -0.8176 | 8.98 |
| 66a | -8.7268 | 74a | -0.8176 | 2.93 |
| 67a | -8.1919 | 75a | -0.6070 | 1.29 |
| 67a | -8.1919 | 76a | -0.2894 | 21.39 |
| 67a | -8.1919 | 77a | 0.0111 | 2.26 |
| 68a | -7.9360 | 75a | -0.6070 | 1.13 |
Warning: Σc2i < 50 %
36 singlet∆E (eV): 6.97Osc. strength : 2.08E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -11.0381 | 72a | -2.9199 | 2.66 |
| 64a | -9.4197 | 73a | -1.8284 | 10.16 |
| 67a | -8.1919 | 75a | -0.6070 | 1.54 |
| 67a | -8.1919 | 77a | 0.0111 | 1.41 |
| 69a | -7.8607 | 75a | -0.6070 | 2.1 |
| 69a | -7.8607 | 77a | 0.0111 | 1.76 |
| 70a | -7.7613 | 76a | -0.2894 | 55.81 |
| 70a | -7.7613 | 77a | 0.0111 | 12.07 |
| 71a | -6.6283 | 79a | 1.3289 | 1.21 |
| 71a | -6.6283 | 80a | 1.7204 | 1.67 |
37 singlet∆E (eV): 6.99Osc. strength : 1.32E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -11.0381 | 72a | -2.9199 | 25.68 |
| 60a | -10.3901 | 73a | -1.8284 | 1.78 |
| 62a | -10.1363 | 73a | -1.8284 | 1.03 |
| 65a | -8.8996 | 74a | -0.8176 | 9.68 |
| 66a | -8.7268 | 73a | -1.8284 | 1.17 |
| 66a | -8.7268 | 74a | -0.8176 | 4.4 |
| 66a | -8.7268 | 76a | -0.2894 | 2.32 |
| 67a | -8.1919 | 76a | -0.2894 | 5.37 |
| 67a | -8.1919 | 77a | 0.0111 | 6.11 |
| 68a | -7.9360 | 76a | -0.2894 | 6.06 |
38 singlet∆E (eV): 7.04Osc. strength : 1.29E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -11.3658 | 72a | -2.9199 | 2.04 |
| 58a | -11.0381 | 72a | -2.9199 | 30.58 |
| 62a | -10.1363 | 72a | -2.9199 | 1.51 |
| 65a | -8.8996 | 74a | -0.8176 | 11.34 |
| 66a | -8.7268 | 74a | -0.8176 | 8.17 |
| 67a | -8.1919 | 74a | -0.8176 | 1.07 |
| 67a | -8.1919 | 77a | 0.0111 | 1.45 |
| 68a | -7.9360 | 76a | -0.2894 | 5.94 |
| 69a | -7.8607 | 74a | -0.8176 | 5.79 |
| 69a | -7.8607 | 76a | -0.2894 | 1.38 |
39 singlet∆E (eV): 7.07Osc. strength : 9.80E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.4197 | 73a | -1.8284 | 2.65 |
| 67a | -8.1919 | 76a | -0.2894 | 1.25 |
| 69a | -7.8607 | 78a | 1.1275 | 1.26 |
| 71a | -6.6283 | 78a | 1.1275 | 1.36 |
| 71a | -6.6283 | 79a | 1.3289 | 82.27 |
| 71a | -6.6283 | 81a | 1.8224 | 1.2 |
| 71a | -6.6283 | 83a | 1.9498 | 3.06 |
40 singlet∆E (eV): 7.11Osc. strength : 1.32E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -11.3658 | 72a | -2.9199 | 2.43 |
| 58a | -11.0381 | 72a | -2.9199 | 15.89 |
| 60a | -10.3901 | 73a | -1.8284 | 1.12 |
| 62a | -10.1363 | 73a | -1.8284 | 1.99 |
| 63a | -9.9355 | 73a | -1.8284 | 2.92 |
| 65a | -8.8996 | 75a | -0.6070 | 1.05 |
| 65a | -8.8996 | 76a | -0.2894 | 2.37 |
| 66a | -8.7268 | 73a | -1.8284 | 2.17 |
| 66a | -8.7268 | 74a | -0.8176 | 2.4 |
| 66a | -8.7268 | 76a | -0.2894 | 4.02 |
Warning: Σc2i < 50 %
41 singlet∆E (eV): 7.17Osc. strength : 3.31E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -11.0381 | 72a | -2.9199 | 1.63 |
| 63a | -9.9355 | 75a | -0.6070 | 1.66 |
| 65a | -8.8996 | 75a | -0.6070 | 14.45 |
| 66a | -8.7268 | 74a | -0.8176 | 2.58 |
| 66a | -8.7268 | 75a | -0.6070 | 26.14 |
| 67a | -8.1919 | 75a | -0.6070 | 1.65 |
| 67a | -8.1919 | 77a | 0.0111 | 1.21 |
| 69a | -7.8607 | 75a | -0.6070 | 18.62 |
| 70a | -7.7613 | 77a | 0.0111 | 22.12 |
42 singlet∆E (eV): 7.23Osc. strength : 1.97E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -11.3658 | 73a | -1.8284 | 1.4 |
| 60a | -10.3901 | 73a | -1.8284 | 1.8 |
| 62a | -10.1363 | 73a | -1.8284 | 1.42 |
| 63a | -9.9355 | 72a | -2.9199 | 3.3 |
| 63a | -9.9355 | 73a | -1.8284 | 68.55 |
| 65a | -8.8996 | 74a | -0.8176 | 1.57 |
| 66a | -8.7268 | 74a | -0.8176 | 1.72 |
| 68a | -7.9360 | 74a | -0.8176 | 1.25 |
| 68a | -7.9360 | 77a | 0.0111 | 1.76 |
| 69a | -7.8607 | 76a | -0.2894 | 4.32 |
43 singlet∆E (eV): 7.24Osc. strength : 3.71E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -10.1363 | 73a | -1.8284 | 9.05 |
| 63a | -9.9355 | 73a | -1.8284 | 4.03 |
| 65a | -8.8996 | 74a | -0.8176 | 1.09 |
| 66a | -8.7268 | 74a | -0.8176 | 6.02 |
| 67a | -8.1919 | 76a | -0.2894 | 2.66 |
| 68a | -7.9360 | 74a | -0.8176 | 1.52 |
| 68a | -7.9360 | 76a | -0.2894 | 15.01 |
| 68a | -7.9360 | 77a | 0.0111 | 52.31 |
| 69a | -7.8607 | 76a | -0.2894 | 3 |
44 singlet∆E (eV): 7.26Osc. strength : 3.67E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -11.2924 | 72a | -2.9199 | 2.15 |
| 58a | -11.0381 | 72a | -2.9199 | 1.53 |
| 62a | -10.1363 | 73a | -1.8284 | 45.31 |
| 63a | -9.9355 | 73a | -1.8284 | 3.37 |
| 64a | -9.4197 | 73a | -1.8284 | 8.61 |
| 66a | -8.7268 | 74a | -0.8176 | 5.72 |
| 66a | -8.7268 | 75a | -0.6070 | 1.24 |
| 67a | -8.1919 | 76a | -0.2894 | 2.43 |
| 68a | -7.9360 | 76a | -0.2894 | 3.3 |
| 68a | -7.9360 | 77a | 0.0111 | 11.1 |
45 singlet∆E (eV): 7.27Osc. strength : 7.10E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -10.1363 | 73a | -1.8284 | 2.75 |
| 63a | -9.9355 | 73a | -1.8284 | 2.76 |
| 65a | -8.8996 | 74a | -0.8176 | 29.09 |
| 66a | -8.7268 | 74a | -0.8176 | 51.17 |
| 67a | -8.1919 | 77a | 0.0111 | 2.32 |
| 68a | -7.9360 | 77a | 0.0111 | 2.87 |
46 singlet∆E (eV): 7.35Osc. strength : 2.12E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -11.3658 | 72a | -2.9199 | 2.95 |
| 63a | -9.9355 | 73a | -1.8284 | 1.54 |
| 64a | -9.4197 | 73a | -1.8284 | 12.76 |
| 66a | -8.7268 | 75a | -0.6070 | 2.89 |
| 67a | -8.1919 | 76a | -0.2894 | 2.42 |
| 68a | -7.9360 | 74a | -0.8176 | 2.92 |
| 69a | -7.8607 | 76a | -0.2894 | 8.56 |
| 70a | -7.7613 | 75a | -0.6070 | 2.28 |
| 71a | -6.6283 | 78a | 1.1275 | 1.63 |
| 71a | -6.6283 | 80a | 1.7204 | 45.96 |
47 singlet∆E (eV): 7.39Osc. strength : 1.23E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 1.35 |
| 54a | -11.8416 | 72a | -2.9199 | 3.44 |
| 55a | -11.6996 | 72a | -2.9199 | 23.13 |
| 56a | -11.3658 | 72a | -2.9199 | 40.43 |
| 58a | -11.0381 | 72a | -2.9199 | 5.77 |
| 58a | -11.0381 | 73a | -1.8284 | 1.71 |
| 60a | -10.3901 | 73a | -1.8284 | 4.58 |
| 63a | -9.9355 | 73a | -1.8284 | 1.86 |
| 67a | -8.1919 | 77a | 0.0111 | 1.97 |
| 69a | -7.8607 | 77a | 0.0111 | 2.1 |
48 singlet∆E (eV): 7.42Osc. strength : 2.44E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.6996 | 72a | -2.9199 | 3.32 |
| 59a | -10.4448 | 75a | -0.6070 | 2.13 |
| 60a | -10.3901 | 75a | -0.6070 | 1.12 |
| 61a | -10.2403 | 73a | -1.8284 | 2.59 |
| 63a | -9.9355 | 75a | -0.6070 | 1.31 |
| 65a | -8.8996 | 75a | -0.6070 | 21.66 |
| 66a | -8.7268 | 75a | -0.6070 | 42.13 |
| 67a | -8.1919 | 75a | -0.6070 | 11.88 |
| 70a | -7.7613 | 77a | 0.0111 | 3.22 |
| 71a | -6.6283 | 80a | 1.7204 | 3.04 |
49 singlet∆E (eV): 7.46Osc. strength : 3.16E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.6996 | 72a | -2.9199 | 5.48 |
| 61a | -10.2403 | 72a | -2.9199 | 3.65 |
| 61a | -10.2403 | 73a | -1.8284 | 70.43 |
| 61a | -10.2403 | 76a | -0.2894 | 2.68 |
| 65a | -8.8996 | 75a | -0.6070 | 1.45 |
| 66a | -8.7268 | 75a | -0.6070 | 2.9 |
| 66a | -8.7268 | 76a | -0.2894 | 2.33 |
| 69a | -7.8607 | 77a | 0.0111 | 1.21 |
50 singlet∆E (eV): 7.50Osc. strength : 1.01E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.8416 | 72a | -2.9199 | 1.49 |
| 55a | -11.6996 | 72a | -2.9199 | 24.44 |
| 56a | -11.3658 | 72a | -2.9199 | 13.06 |
| 56a | -11.3658 | 73a | -1.8284 | 1.1 |
| 58a | -11.0381 | 73a | -1.8284 | 1.11 |
| 60a | -10.3901 | 73a | -1.8284 | 1.06 |
| 61a | -10.2403 | 73a | -1.8284 | 2.32 |
| 65a | -8.8996 | 75a | -0.6070 | 1.95 |
| 66a | -8.7268 | 77a | 0.0111 | 1 |
| 67a | -8.1919 | 77a | 0.0111 | 1.8 |
Warning: Σc2i < 50 %
51 singlet∆E (eV): 7.51Osc. strength : 3.85E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 1.11 |
| 56a | -11.3658 | 72a | -2.9199 | 16.72 |
| 57a | -11.2924 | 72a | -2.9199 | 4.73 |
| 60a | -10.3901 | 73a | -1.8284 | 14.43 |
| 61a | -10.2403 | 73a | -1.8284 | 1.11 |
| 65a | -8.8996 | 75a | -0.6070 | 1.61 |
| 66a | -8.7268 | 76a | -0.2894 | 22.19 |
| 67a | -8.1919 | 77a | 0.0111 | 9.21 |
| 68a | -7.9360 | 74a | -0.8176 | 2.5 |
| 69a | -7.8607 | 76a | -0.2894 | 2.1 |
52 singlet∆E (eV): 7.54Osc. strength : 1.33E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 1.63 |
| 54a | -11.8416 | 72a | -2.9199 | 1.2 |
| 55a | -11.6996 | 72a | -2.9199 | 11.13 |
| 56a | -11.3658 | 72a | -2.9199 | 7.66 |
| 57a | -11.2924 | 72a | -2.9199 | 1.89 |
| 61a | -10.2403 | 73a | -1.8284 | 7.56 |
| 66a | -8.7268 | 76a | -0.2894 | 18.42 |
| 69a | -7.8607 | 77a | 0.0111 | 5.56 |
| 70a | -7.7613 | 75a | -0.6070 | 2.97 |
| 71a | -6.6283 | 80a | 1.7204 | 1.5 |
53 singlet∆E (eV): 7.57Osc. strength : 3.72E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -11.2924 | 72a | -2.9199 | 3.2 |
| 66a | -8.7268 | 76a | -0.2894 | 1.72 |
| 69a | -7.8607 | 78a | 1.1275 | 3.66 |
| 71a | -6.6283 | 79a | 1.3289 | 2.86 |
| 71a | -6.6283 | 81a | 1.8224 | 38.6 |
| 71a | -6.6283 | 82a | 1.9137 | 12.67 |
| 71a | -6.6283 | 83a | 1.9498 | 25.15 |
54 singlet∆E (eV): 7.59Osc. strength : 2.00E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.8416 | 72a | -2.9199 | 1.12 |
| 55a | -11.6996 | 72a | -2.9199 | 2.69 |
| 57a | -11.2924 | 72a | -2.9199 | 14.25 |
| 58a | -11.0381 | 72a | -2.9199 | 1.64 |
| 59a | -10.4448 | 73a | -1.8284 | 5.43 |
| 60a | -10.3901 | 73a | -1.8284 | 16.23 |
| 62a | -10.1363 | 73a | -1.8284 | 1.47 |
| 66a | -8.7268 | 76a | -0.2894 | 10.37 |
| 68a | -7.9360 | 74a | -0.8176 | 1.06 |
| 69a | -7.8607 | 77a | 0.0111 | 2.52 |
55 singlet∆E (eV): 7.61Osc. strength : 1.02E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -11.0381 | 72a | -2.9199 | 1.1 |
| 59a | -10.4448 | 73a | -1.8284 | 4.76 |
| 60a | -10.3901 | 73a | -1.8284 | 15.99 |
| 66a | -8.7268 | 76a | -0.2894 | 6.88 |
| 69a | -7.8607 | 79a | 1.3289 | 1.23 |
| 71a | -6.6283 | 80a | 1.7204 | 1.8 |
| 71a | -6.6283 | 81a | 1.8224 | 24.05 |
| 71a | -6.6283 | 82a | 1.9137 | 30.94 |
| 71a | -6.6283 | 83a | 1.9498 | 2.05 |
56 singlet∆E (eV): 7.62Osc. strength : 3.66E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.6996 | 72a | -2.9199 | 2.64 |
| 57a | -11.2924 | 72a | -2.9199 | 40.14 |
| 60a | -10.3901 | 73a | -1.8284 | 9.57 |
| 65a | -8.8996 | 74a | -0.8176 | 2.23 |
| 65a | -8.8996 | 75a | -0.6070 | 1.01 |
| 65a | -8.8996 | 76a | -0.2894 | 8.8 |
| 66a | -8.7268 | 77a | 0.0111 | 2.9 |
| 67a | -8.1919 | 77a | 0.0111 | 2.59 |
| 68a | -7.9360 | 76a | -0.2894 | 1.28 |
| 68a | -7.9360 | 77a | 0.0111 | 2.2 |
57 singlet∆E (eV): 7.69Osc. strength : 3.02E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 1.08 |
| 57a | -11.2924 | 72a | -2.9199 | 3.25 |
| 60a | -10.3901 | 73a | -1.8284 | 1.44 |
| 61a | -10.2403 | 74a | -0.8176 | 11.06 |
| 65a | -8.8996 | 74a | -0.8176 | 3.44 |
| 65a | -8.8996 | 76a | -0.2894 | 27 |
| 66a | -8.7268 | 74a | -0.8176 | 1.48 |
| 66a | -8.7268 | 76a | -0.2894 | 3.56 |
| 66a | -8.7268 | 77a | 0.0111 | 1.14 |
| 67a | -8.1919 | 76a | -0.2894 | 1.47 |
58 singlet∆E (eV): 7.73Osc. strength : 1.18E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 1.64 |
| 55a | -11.6996 | 72a | -2.9199 | 3.36 |
| 57a | -11.2924 | 72a | -2.9199 | 10.88 |
| 60a | -10.3901 | 73a | -1.8284 | 4.08 |
| 61a | -10.2403 | 73a | -1.8284 | 1.2 |
| 61a | -10.2403 | 74a | -0.8176 | 24.16 |
| 65a | -8.8996 | 74a | -0.8176 | 5.84 |
| 65a | -8.8996 | 76a | -0.2894 | 9.42 |
| 65a | -8.8996 | 77a | 0.0111 | 2.21 |
| 66a | -8.7268 | 74a | -0.8176 | 2.56 |
59 singlet∆E (eV): 7.75Osc. strength : 3.28E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 1.23 |
| 59a | -10.4448 | 75a | -0.6070 | 1.69 |
| 63a | -9.9355 | 74a | -0.8176 | 1.07 |
| 63a | -9.9355 | 75a | -0.6070 | 79.89 |
| 65a | -8.8996 | 75a | -0.6070 | 2.3 |
| 66a | -8.7268 | 75a | -0.6070 | 1.76 |
| 70a | -7.7613 | 77a | 0.0111 | 1.04 |
60 singlet∆E (eV): 7.78Osc. strength : 9.32E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 2.08 |
| 55a | -11.6996 | 72a | -2.9199 | 1.71 |
| 59a | -10.4448 | 73a | -1.8284 | 2.11 |
| 60a | -10.3901 | 73a | -1.8284 | 2.36 |
| 61a | -10.2403 | 74a | -0.8176 | 2.35 |
| 62a | -10.1363 | 73a | -1.8284 | 2.01 |
| 63a | -9.9355 | 75a | -0.6070 | 1.1 |
| 66a | -8.7268 | 76a | -0.2894 | 1.77 |
| 66a | -8.7268 | 77a | 0.0111 | 52.75 |
| 67a | -8.1919 | 77a | 0.0111 | 1.52 |
61 singlet∆E (eV): 7.80Osc. strength : 4.62E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.8416 | 72a | -2.9199 | 1.29 |
| 59a | -10.4448 | 72a | -2.9199 | 1.64 |
| 59a | -10.4448 | 73a | -1.8284 | 45.5 |
| 60a | -10.3901 | 73a | -1.8284 | 4.71 |
| 61a | -10.2403 | 74a | -0.8176 | 5.85 |
| 62a | -10.1363 | 73a | -1.8284 | 2.47 |
| 65a | -8.8996 | 77a | 0.0111 | 2.86 |
| 66a | -8.7268 | 76a | -0.2894 | 3.84 |
| 67a | -8.1919 | 76a | -0.2894 | 1.09 |
| 70a | -7.7613 | 75a | -0.6070 | 1.4 |
62 singlet∆E (eV): 7.81Osc. strength : 1.41E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.4448 | 73a | -1.8284 | 7.78 |
| 65a | -8.8996 | 75a | -0.6070 | 3.06 |
| 66a | -8.7268 | 77a | 0.0111 | 2.05 |
| 70a | -7.7613 | 77a | 0.0111 | 2.08 |
| 70a | -7.7613 | 78a | 1.1275 | 42.04 |
| 70a | -7.7613 | 79a | 1.3289 | 30.72 |
| 70a | -7.7613 | 81a | 1.8224 | 1.11 |
| 71a | -6.6283 | 83a | 1.9498 | 1.06 |
63 singlet∆E (eV): 7.84Osc. strength : 1.11E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 4.01 |
| 54a | -11.8416 | 72a | -2.9199 | 5.76 |
| 56a | -11.3658 | 72a | -2.9199 | 1.09 |
| 57a | -11.2924 | 72a | -2.9199 | 2.01 |
| 59a | -10.4448 | 73a | -1.8284 | 16.92 |
| 60a | -10.3901 | 73a | -1.8284 | 2.68 |
| 60a | -10.3901 | 74a | -0.8176 | 1.67 |
| 61a | -10.2403 | 74a | -0.8176 | 11.33 |
| 62a | -10.1363 | 73a | -1.8284 | 1.58 |
| 64a | -9.4197 | 74a | -0.8176 | 1 |
Warning: Σc2i < 50 %
64 singlet∆E (eV): 7.87Osc. strength : 2.06E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 28.82 |
| 54a | -11.8416 | 72a | -2.9199 | 8.1 |
| 58a | -11.0381 | 73a | -1.8284 | 2.51 |
| 59a | -10.4448 | 73a | -1.8284 | 2.18 |
| 61a | -10.2403 | 74a | -0.8176 | 1.15 |
| 65a | -8.8996 | 77a | 0.0111 | 1.32 |
| 66a | -8.7268 | 77a | 0.0111 | 2.15 |
| 68a | -7.9360 | 78a | 1.1275 | 33.21 |
| 68a | -7.9360 | 79a | 1.3289 | 3.79 |
| 71a | -6.6283 | 82a | 1.9137 | 1.25 |
65 singlet∆E (eV): 7.88Osc. strength : 2.12E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 14.61 |
| 54a | -11.8416 | 72a | -2.9199 | 12.44 |
| 61a | -10.2403 | 74a | -0.8176 | 9.89 |
| 65a | -8.8996 | 74a | -0.8176 | 1.99 |
| 68a | -7.9360 | 76a | -0.2894 | 1.48 |
| 68a | -7.9360 | 78a | 1.1275 | 36.58 |
| 68a | -7.9360 | 79a | 1.3289 | 8.81 |
66 singlet∆E (eV): 7.90Osc. strength : 2.13E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 4.71 |
| 54a | -11.8416 | 72a | -2.9199 | 4.13 |
| 55a | -11.6996 | 72a | -2.9199 | 2.82 |
| 58a | -11.0381 | 73a | -1.8284 | 2.04 |
| 60a | -10.3901 | 74a | -0.8176 | 1.58 |
| 61a | -10.2403 | 74a | -0.8176 | 17.93 |
| 62a | -10.1363 | 74a | -0.8176 | 2.33 |
| 65a | -8.8996 | 74a | -0.8176 | 6.36 |
| 65a | -8.8996 | 75a | -0.6070 | 10.21 |
| 65a | -8.8996 | 76a | -0.2894 | 1.66 |
67 singlet∆E (eV): 7.94Osc. strength : 2.67E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 1.81 |
| 54a | -11.8416 | 72a | -2.9199 | 1.13 |
| 58a | -11.0381 | 74a | -0.8176 | 1.06 |
| 59a | -10.4448 | 74a | -0.8176 | 4.38 |
| 60a | -10.3901 | 74a | -0.8176 | 12.05 |
| 61a | -10.2403 | 74a | -0.8176 | 2.23 |
| 62a | -10.1363 | 74a | -0.8176 | 3.24 |
| 63a | -9.9355 | 75a | -0.6070 | 3.35 |
| 64a | -9.4197 | 74a | -0.8176 | 1.08 |
| 65a | -8.8996 | 74a | -0.8176 | 2.03 |
Warning: Σc2i < 50 %
68 singlet∆E (eV): 7.95Osc. strength : 4.20E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -11.9591 | 72a | -2.9199 | 7.16 |
| 54a | -11.8416 | 72a | -2.9199 | 7.42 |
| 55a | -11.6996 | 72a | -2.9199 | 1.56 |
| 58a | -11.0381 | 74a | -0.8176 | 1.01 |
| 59a | -10.4448 | 74a | -0.8176 | 7.06 |
| 60a | -10.3901 | 74a | -0.8176 | 32.98 |
| 62a | -10.1363 | 74a | -0.8176 | 4.96 |
| 63a | -9.9355 | 74a | -0.8176 | 1.49 |
| 63a | -9.9355 | 75a | -0.6070 | 1.13 |
| 64a | -9.4197 | 74a | -0.8176 | 11.61 |
69 singlet∆E (eV): 7.99Osc. strength : 7.92E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.8416 | 72a | -2.9199 | 15.67 |
| 55a | -11.6996 | 72a | -2.9199 | 2.24 |
| 58a | -11.0381 | 73a | -1.8284 | 1.26 |
| 59a | -10.4448 | 74a | -0.8176 | 2.24 |
| 60a | -10.3901 | 74a | -0.8176 | 10.88 |
| 61a | -10.2403 | 74a | -0.8176 | 3.48 |
| 64a | -9.4197 | 74a | -0.8176 | 39.77 |
| 65a | -8.8996 | 74a | -0.8176 | 1.37 |
| 69a | -7.8607 | 78a | 1.1275 | 3.35 |
70 singlet∆E (eV): 8.02Osc. strength : 1.28E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.8416 | 72a | -2.9199 | 10.68 |
| 60a | -10.3901 | 74a | -0.8176 | 1.41 |
| 64a | -9.4197 | 74a | -0.8176 | 32.95 |
| 65a | -8.8996 | 76a | -0.2894 | 7.48 |
| 66a | -8.7268 | 76a | -0.2894 | 1.33 |
| 68a | -7.9360 | 74a | -0.8176 | 2.3 |
| 69a | -7.8607 | 78a | 1.1275 | 25.37 |
| 71a | -6.6283 | 83a | 1.9498 | 1.13 |
71 singlet∆E (eV): 8.04Osc. strength : 5.64E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -12.1881 | 72a | -2.9199 | 1.67 |
| 53a | -11.9591 | 72a | -2.9199 | 2.46 |
| 54a | -11.8416 | 72a | -2.9199 | 12.42 |
| 55a | -11.6996 | 72a | -2.9199 | 2.06 |
| 58a | -11.0381 | 73a | -1.8284 | 1.36 |
| 60a | -10.3901 | 73a | -1.8284 | 1.48 |
| 62a | -10.1363 | 73a | -1.8284 | 1.3 |
| 64a | -9.4197 | 74a | -0.8176 | 9.6 |
| 64a | -9.4197 | 75a | -0.6070 | 1.97 |
| 65a | -8.8996 | 76a | -0.2894 | 5.81 |
Warning: Σc2i < 50 %
72 singlet∆E (eV): 8.08Osc. strength : 5.05E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -12.1881 | 72a | -2.9199 | 24.2 |
| 52a | -12.1881 | 73a | -1.8284 | 1.01 |
| 53a | -11.9591 | 72a | -2.9199 | 9.42 |
| 54a | -11.8416 | 72a | -2.9199 | 2.47 |
| 56a | -11.3658 | 73a | -1.8284 | 11.35 |
| 58a | -11.0381 | 73a | -1.8284 | 11.56 |
| 59a | -10.4448 | 75a | -0.6070 | 9.26 |
| 60a | -10.3901 | 73a | -1.8284 | 1.35 |
| 60a | -10.3901 | 75a | -0.6070 | 1.49 |
| 60a | -10.3901 | 76a | -0.2894 | 1.61 |
73 singlet∆E (eV): 8.11Osc. strength : 3.24E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -12.1881 | 72a | -2.9199 | 2.13 |
| 65a | -8.8996 | 73a | -1.8284 | 1.24 |
| 65a | -8.8996 | 76a | -0.2894 | 16.87 |
| 66a | -8.7268 | 76a | -0.2894 | 4.65 |
| 67a | -8.1919 | 77a | 0.0111 | 1.1 |
| 68a | -7.9360 | 74a | -0.8176 | 6.69 |
| 69a | -7.8607 | 77a | 0.0111 | 4.62 |
| 69a | -7.8607 | 78a | 1.1275 | 29.89 |
| 70a | -7.7613 | 75a | -0.6070 | 2.77 |
| 71a | -6.6283 | 76a | -0.2894 | 1.38 |
74 singlet∆E (eV): 8.15Osc. strength : 1.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -9.4197 | 75a | -0.6070 | 92.19 |
| 65a | -8.8996 | 77a | 0.0111 | 2.17 |
75 singlet∆E (eV): 8.17Osc. strength : 3.88E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -12.1881 | 72a | -2.9199 | 11.2 |
| 53a | -11.9591 | 72a | -2.9199 | 3.51 |
| 55a | -11.6996 | 72a | -2.9199 | 1.52 |
| 56a | -11.3658 | 73a | -1.8284 | 10.12 |
| 58a | -11.0381 | 73a | -1.8284 | 11.3 |
| 59a | -10.4448 | 75a | -0.6070 | 28.76 |
| 59a | -10.4448 | 76a | -0.2894 | 1.03 |
| 60a | -10.3901 | 75a | -0.6070 | 6.73 |
| 60a | -10.3901 | 76a | -0.2894 | 1.44 |
| 62a | -10.1363 | 75a | -0.6070 | 1.21 |
76 singlet∆E (eV): 8.25Osc. strength : 1.84E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.8996 | 77a | 0.0111 | 5.67 |
| 69a | -7.8607 | 78a | 1.1275 | 3.06 |
| 69a | -7.8607 | 79a | 1.3289 | 10.33 |
| 69a | -7.8607 | 80a | 1.7204 | 1.13 |
| 71a | -6.6283 | 84a | 2.4853 | 58.63 |
| 71a | -6.6283 | 85a | 2.5532 | 4.77 |
77 singlet∆E (eV): 8.26Osc. strength : 6.39E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -12.1881 | 72a | -2.9199 | 37.27 |
| 52a | -12.1881 | 73a | -1.8284 | 1.42 |
| 56a | -11.3658 | 73a | -1.8284 | 1.16 |
| 58a | -11.0381 | 73a | -1.8284 | 3.47 |
| 59a | -10.4448 | 75a | -0.6070 | 27.91 |
| 60a | -10.3901 | 75a | -0.6070 | 6.04 |
| 62a | -10.1363 | 75a | -0.6070 | 1.26 |
| 63a | -9.9355 | 77a | 0.0111 | 2.47 |
| 65a | -8.8996 | 77a | 0.0111 | 2.14 |
| 70a | -7.7613 | 78a | 1.1275 | 1.29 |
78 singlet∆E (eV): 8.29Osc. strength : 3.64E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.6087 | 72a | -2.9199 | 8.23 |
| 51a | -12.4370 | 72a | -2.9199 | 1.25 |
| 52a | -12.1881 | 72a | -2.9199 | 3.88 |
| 53a | -11.9591 | 73a | -1.8284 | 1.83 |
| 54a | -11.8416 | 73a | -1.8284 | 1.83 |
| 55a | -11.6996 | 73a | -1.8284 | 3.56 |
| 56a | -11.3658 | 73a | -1.8284 | 2.03 |
| 58a | -11.0381 | 73a | -1.8284 | 10.9 |
| 59a | -10.4448 | 75a | -0.6070 | 2.53 |
| 61a | -10.2403 | 76a | -0.2894 | 1.45 |
Warning: Σc2i < 50 %
79 singlet∆E (eV): 8.30Osc. strength : 2.64E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.6087 | 72a | -2.9199 | 10.32 |
| 51a | -12.4370 | 72a | -2.9199 | 3.05 |
| 53a | -11.9591 | 73a | -1.8284 | 3.45 |
| 54a | -11.8416 | 73a | -1.8284 | 1.96 |
| 55a | -11.6996 | 73a | -1.8284 | 3.48 |
| 56a | -11.3658 | 73a | -1.8284 | 9.11 |
| 58a | -11.0381 | 73a | -1.8284 | 8.48 |
| 65a | -8.8996 | 77a | 0.0111 | 19.04 |
| 66a | -8.7268 | 77a | 0.0111 | 2.11 |
| 68a | -7.9360 | 79a | 1.3289 | 3.84 |
80 singlet∆E (eV): 8.31Osc. strength : 2.76E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -12.1881 | 72a | -2.9199 | 1.08 |
| 65a | -8.8996 | 77a | 0.0111 | 9.48 |
| 69a | -7.8607 | 78a | 1.1275 | 1.41 |
| 69a | -7.8607 | 79a | 1.3289 | 43.89 |
| 69a | -7.8607 | 81a | 1.8224 | 1.38 |
| 69a | -7.8607 | 83a | 1.9498 | 1.55 |
| 70a | -7.7613 | 75a | -0.6070 | 1.63 |
| 71a | -6.6283 | 81a | 1.8224 | 1.43 |
| 71a | -6.6283 | 83a | 1.9498 | 1.03 |
| 71a | -6.6283 | 84a | 2.4853 | 16.4 |
81 singlet∆E (eV): 8.33Osc. strength : 2.62E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -12.4370 | 72a | -2.9199 | 1.59 |
| 62a | -10.1363 | 74a | -0.8176 | 1 |
| 63a | -9.9355 | 74a | -0.8176 | 2.6 |
| 65a | -8.8996 | 77a | 0.0111 | 4.62 |
| 68a | -7.9360 | 78a | 1.1275 | 8.52 |
| 68a | -7.9360 | 79a | 1.3289 | 53.75 |
| 68a | -7.9360 | 81a | 1.8224 | 11.51 |
| 70a | -7.7613 | 79a | 1.3289 | 1.84 |
82 singlet∆E (eV): 8.36Osc. strength : 3.10E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -12.1881 | 72a | -2.9199 | 2.62 |
| 58a | -11.0381 | 73a | -1.8284 | 1.35 |
| 63a | -9.9355 | 74a | -0.8176 | 1.08 |
| 63a | -9.9355 | 76a | -0.2894 | 2.18 |
| 63a | -9.9355 | 77a | 0.0111 | 3.18 |
| 65a | -8.8996 | 77a | 0.0111 | 1.64 |
| 67a | -8.1919 | 78a | 1.1275 | 2.3 |
| 67a | -8.1919 | 80a | 1.7204 | 3.3 |
| 68a | -7.9360 | 79a | 1.3289 | 5.7 |
| 69a | -7.8607 | 80a | 1.7204 | 2.37 |
Warning: Σc2i < 50 %
83 singlet∆E (eV): 8.37Osc. strength : 2.02E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -12.1881 | 72a | -2.9199 | 3.46 |
| 55a | -11.6996 | 73a | -1.8284 | 1.03 |
| 58a | -11.0381 | 73a | -1.8284 | 1.7 |
| 63a | -9.9355 | 74a | -0.8176 | 9.51 |
| 63a | -9.9355 | 76a | -0.2894 | 7.58 |
| 63a | -9.9355 | 77a | 0.0111 | 12.87 |
| 67a | -8.1919 | 78a | 1.1275 | 3.01 |
| 67a | -8.1919 | 80a | 1.7204 | 6.55 |
| 69a | -7.8607 | 80a | 1.7204 | 3.77 |
| 70a | -7.7613 | 78a | 1.1275 | 7.37 |
84 singlet∆E (eV): 8.41Osc. strength : 9.35E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -12.1881 | 72a | -2.9199 | 1.31 |
| 63a | -9.9355 | 74a | -0.8176 | 4.28 |
| 63a | -9.9355 | 76a | -0.2894 | 2.3 |
| 63a | -9.9355 | 77a | 0.0111 | 3.61 |
| 65a | -8.8996 | 77a | 0.0111 | 1.28 |
| 69a | -7.8607 | 79a | 1.3289 | 4.69 |
| 70a | -7.7613 | 78a | 1.1275 | 1.41 |
| 70a | -7.7613 | 79a | 1.3289 | 1.2 |
| 71a | -6.6283 | 84a | 2.4853 | 2.94 |
| 71a | -6.6283 | 85a | 2.5532 | 58.93 |
85 singlet∆E (eV): 8.45Osc. strength : 4.40E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.6087 | 72a | -2.9199 | 1.46 |
| 64a | -9.4197 | 76a | -0.2894 | 57.96 |
| 67a | -8.1919 | 78a | 1.1275 | 1.9 |
| 71a | -6.6283 | 82a | 1.9137 | 1.02 |
| 71a | -6.6283 | 86a | 2.6642 | 16.72 |
86 singlet∆E (eV): 8.47Osc. strength : 2.95E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -9.9355 | 74a | -0.8176 | 5.19 |
| 64a | -9.4197 | 76a | -0.2894 | 21.7 |
| 67a | -8.1919 | 78a | 1.1275 | 1.19 |
| 67a | -8.1919 | 80a | 1.7204 | 1.6 |
| 69a | -7.8607 | 79a | 1.3289 | 1.19 |
| 69a | -7.8607 | 80a | 1.7204 | 1.72 |
| 69a | -7.8607 | 81a | 1.8224 | 1.05 |
| 69a | -7.8607 | 83a | 1.9498 | 1.71 |
| 71a | -6.6283 | 85a | 2.5532 | 2.76 |
| 71a | -6.6283 | 86a | 2.6642 | 45.79 |
87 singlet∆E (eV): 8.47Osc. strength : 1.19E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -12.7780 | 72a | -2.9199 | 1.21 |
| 50a | -12.6087 | 72a | -2.9199 | 1.19 |
| 51a | -12.4370 | 72a | -2.9199 | 7.62 |
| 53a | -11.9591 | 73a | -1.8284 | 1.44 |
| 56a | -11.3658 | 73a | -1.8284 | 12.56 |
| 61a | -10.2403 | 76a | -0.2894 | 1.37 |
| 63a | -9.9355 | 74a | -0.8176 | 6.69 |
| 63a | -9.9355 | 77a | 0.0111 | 2.15 |
| 65a | -8.8996 | 77a | 0.0111 | 1.81 |
| 67a | -8.1919 | 78a | 1.1275 | 13.2 |
Warning: Σc2i < 50 %
88 singlet∆E (eV): 8.49Osc. strength : 1.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -12.7780 | 72a | -2.9199 | 1.4 |
| 50a | -12.6087 | 72a | -2.9199 | 5.64 |
| 51a | -12.4370 | 72a | -2.9199 | 34.4 |
| 55a | -11.6996 | 73a | -1.8284 | 2.61 |
| 56a | -11.3658 | 73a | -1.8284 | 2.45 |
| 58a | -11.0381 | 73a | -1.8284 | 10.35 |
| 61a | -10.2403 | 76a | -0.2894 | 2.56 |
| 62a | -10.1363 | 74a | -0.8176 | 3.19 |
| 63a | -9.9355 | 74a | -0.8176 | 15.95 |
| 65a | -8.8996 | 77a | 0.0111 | 1.15 |
89 singlet∆E (eV): 8.53Osc. strength : 5.00E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -12.7780 | 72a | -2.9199 | 1.7 |
| 50a | -12.6087 | 72a | -2.9199 | 6.1 |
| 51a | -12.4370 | 72a | -2.9199 | 15.62 |
| 51a | -12.4370 | 73a | -1.8284 | 1.25 |
| 55a | -11.6996 | 73a | -1.8284 | 3.14 |
| 58a | -11.0381 | 73a | -1.8284 | 1.48 |
| 61a | -10.2403 | 76a | -0.2894 | 4.66 |
| 62a | -10.1363 | 74a | -0.8176 | 8.37 |
| 63a | -9.9355 | 74a | -0.8176 | 5.55 |
| 70a | -7.7613 | 78a | 1.1275 | 1.72 |
Warning: Σc2i < 50 %
90 singlet∆E (eV): 8.54Osc. strength : 9.81E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.6087 | 72a | -2.9199 | 6.79 |
| 51a | -12.4370 | 72a | -2.9199 | 12.62 |
| 51a | -12.4370 | 73a | -1.8284 | 1.1 |
| 55a | -11.6996 | 73a | -1.8284 | 2.29 |
| 56a | -11.3658 | 73a | -1.8284 | 1.78 |
| 58a | -11.0381 | 73a | -1.8284 | 2.02 |
| 61a | -10.2403 | 76a | -0.2894 | 3.3 |
| 62a | -10.1363 | 74a | -0.8176 | 3.85 |
| 70a | -7.7613 | 78a | 1.1275 | 2.29 |
| 70a | -7.7613 | 79a | 1.3289 | 7.25 |
Warning: Σc2i < 50 %
91 singlet∆E (eV): 8.55Osc. strength : 2.31E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.6087 | 72a | -2.9199 | 8.02 |
| 55a | -11.6996 | 73a | -1.8284 | 1.52 |
| 56a | -11.3658 | 73a | -1.8284 | 2.18 |
| 57a | -11.2924 | 73a | -1.8284 | 1.34 |
| 58a | -11.0381 | 73a | -1.8284 | 5.63 |
| 60a | -10.3901 | 74a | -0.8176 | 5.48 |
| 62a | -10.1363 | 74a | -0.8176 | 55.12 |
| 63a | -9.9355 | 76a | -0.2894 | 1.9 |
| 63a | -9.9355 | 77a | 0.0111 | 1.13 |
| 68a | -7.9360 | 80a | 1.7204 | 2.29 |
92 singlet∆E (eV): 8.60Osc. strength : 8.60E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -12.6087 | 72a | -2.9199 | 3.1 |
| 60a | -10.3901 | 74a | -0.8176 | 1.05 |
| 62a | -10.1363 | 74a | -0.8176 | 2.3 |
| 63a | -9.9355 | 74a | -0.8176 | 15.39 |
| 63a | -9.9355 | 76a | -0.2894 | 5.6 |
| 63a | -9.9355 | 77a | 0.0111 | 6.22 |
| 68a | -7.9360 | 82a | 1.9137 | 2.42 |
| 69a | -7.8607 | 80a | 1.7204 | 1.66 |
| 69a | -7.8607 | 81a | 1.8224 | 1.28 |
| 71a | -6.6283 | 85a | 2.5532 | 1.68 |
Warning: Σc2i < 50 %
93 singlet∆E (eV): 8.60Osc. strength : 1.13E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -12.7780 | 72a | -2.9199 | 1.19 |
| 50a | -12.6087 | 72a | -2.9199 | 2.56 |
| 58a | -11.0381 | 73a | -1.8284 | 1.2 |
| 60a | -10.3901 | 74a | -0.8176 | 1.24 |
| 62a | -10.1363 | 74a | -0.8176 | 2.9 |
| 63a | -9.9355 | 74a | -0.8176 | 16.9 |
| 63a | -9.9355 | 76a | -0.2894 | 7.1 |
| 63a | -9.9355 | 77a | 0.0111 | 7.54 |
| 67a | -8.1919 | 78a | 1.1275 | 3.7 |
| 68a | -7.9360 | 80a | 1.7204 | 1.1 |
Warning: Σc2i < 50 %
94 singlet∆E (eV): 8.63Osc. strength : 1.04E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -12.7780 | 72a | -2.9199 | 3.74 |
| 50a | -12.6087 | 72a | -2.9199 | 2.48 |
| 55a | -11.6996 | 73a | -1.8284 | 3.51 |
| 56a | -11.3658 | 73a | -1.8284 | 3.7 |
| 62a | -10.1363 | 74a | -0.8176 | 1.74 |
| 63a | -9.9355 | 74a | -0.8176 | 4.39 |
| 63a | -9.9355 | 76a | -0.2894 | 4.24 |
| 63a | -9.9355 | 77a | 0.0111 | 4.05 |
| 67a | -8.1919 | 78a | 1.1275 | 2.55 |
| 67a | -8.1919 | 83a | 1.9498 | 3.25 |
Warning: Σc2i < 50 %
95 singlet∆E (eV): 8.65Osc. strength : 2.53E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -12.8074 | 72a | -2.9199 | 2.43 |
| 49a | -12.7780 | 72a | -2.9199 | 5.96 |
| 50a | -12.6087 | 72a | -2.9199 | 3.82 |
| 55a | -11.6996 | 73a | -1.8284 | 8.17 |
| 56a | -11.3658 | 73a | -1.8284 | 1.86 |
| 57a | -11.2924 | 73a | -1.8284 | 4.37 |
| 62a | -10.1363 | 74a | -0.8176 | 3.07 |
| 64a | -9.4197 | 77a | 0.0111 | 16.3 |
| 67a | -8.1919 | 78a | 1.1275 | 10.29 |
| 67a | -8.1919 | 83a | 1.9498 | 2.5 |
96 singlet∆E (eV): 8.66Osc. strength : 4.67E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -12.7780 | 72a | -2.9199 | 2.95 |
| 50a | -12.6087 | 72a | -2.9199 | 12.51 |
| 54a | -11.8416 | 73a | -1.8284 | 1.2 |
| 56a | -11.3658 | 73a | -1.8284 | 2.84 |
| 57a | -11.2924 | 73a | -1.8284 | 28.55 |
| 61a | -10.2403 | 76a | -0.2894 | 3.85 |
| 62a | -10.1363 | 76a | -0.2894 | 2.77 |
| 64a | -9.4197 | 77a | 0.0111 | 22.18 |
| 68a | -7.9360 | 80a | 1.7204 | 1.26 |
| 68a | -7.9360 | 82a | 1.9137 | 6.15 |
97 singlet∆E (eV): 8.67Osc. strength : 7.15E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -12.7780 | 72a | -2.9199 | 7.65 |
| 50a | -12.6087 | 72a | -2.9199 | 2.54 |
| 51a | -12.4370 | 72a | -2.9199 | 1.16 |
| 53a | -11.9591 | 73a | -1.8284 | 1.06 |
| 55a | -11.6996 | 73a | -1.8284 | 1.47 |
| 57a | -11.2924 | 73a | -1.8284 | 3.69 |
| 61a | -10.2403 | 76a | -0.2894 | 7.4 |
| 64a | -9.4197 | 77a | 0.0111 | 9.54 |
| 67a | -8.1919 | 78a | 1.1275 | 26.63 |
| 67a | -8.1919 | 80a | 1.7204 | 1.7 |
98 singlet∆E (eV): 8.71Osc. strength : 5.17E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -12.8074 | 72a | -2.9199 | 1.3 |
| 49a | -12.7780 | 72a | -2.9199 | 11.72 |
| 51a | -12.4370 | 72a | -2.9199 | 8.59 |
| 55a | -11.6996 | 73a | -1.8284 | 2.19 |
| 56a | -11.3658 | 73a | -1.8284 | 1.87 |
| 57a | -11.2924 | 73a | -1.8284 | 4.93 |
| 58a | -11.0381 | 73a | -1.8284 | 2.04 |
| 61a | -10.2403 | 73a | -1.8284 | 2.42 |
| 61a | -10.2403 | 75a | -0.6070 | 1.6 |
| 61a | -10.2403 | 76a | -0.2894 | 39.2 |
99 singlet∆E (eV): 8.73Osc. strength : 1.37E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.3901 | 75a | -0.6070 | 1.29 |
| 62a | -10.1363 | 75a | -0.6070 | 50.69 |
| 70a | -7.7613 | 80a | 1.7204 | 31.69 |
| 70a | -7.7613 | 82a | 1.9137 | 1.3 |
| 70a | -7.7613 | 83a | 1.9498 | 2.22 |
100 singlet∆E (eV): 8.73Osc. strength : 1.96E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -12.8074 | 72a | -2.9199 | 1.2 |
| 49a | -12.7780 | 72a | -2.9199 | 6.91 |
| 54a | -11.8416 | 73a | -1.8284 | 1.55 |
| 57a | -11.2924 | 73a | -1.8284 | 24.13 |
| 58a | -11.0381 | 73a | -1.8284 | 1.42 |
| 61a | -10.2403 | 76a | -0.2894 | 1.29 |
| 64a | -9.4197 | 77a | 0.0111 | 18.91 |
| 67a | -8.1919 | 78a | 1.1275 | 4.17 |
| 67a | -8.1919 | 79a | 1.3289 | 8.4 |
| 67a | -8.1919 | 83a | 1.9498 | 2.78 |
Final results
| Total Energy | -918.09656936 | Eh |
| Final Single Point Energy | -917.9747599 | |
| Nuclear Repulsion | 1489.30649925 | Eh |
Report data
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