GENERAL INFO
| Title: | /Testing_functionals_for_UV 1_PBE_Closed_UV |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321378 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C18H12O3 |
| Calculation type: | Single point |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.366395 |
| C1 | H22 | 1.090603 |
| C1 | C2 | 1.443623 |
| C2 | H23 | 1.090490 |
| C2 | C3 | 1.350783 |
| C3 | C4 | 1.497989 |
| C3 | H24 | 1.090829 |
| C4 | C5 | 1.525417 |
| C4 | C15 | 1.559155 |
| C4 | H25 | 1.115740 |
| C5 | C7 | 1.374670 |
| C5 | C6 | 1.430027 |
| C6 | H26 | 1.091562 |
| C7 | H27 | 1.089998 |
| C7 | C8 | 1.420204 |
| C8 | C11 | 1.364635 |
| C8 | C9 | 1.490355 |
| C9 | O13 | 1.204334 |
| C9 | O10 | 1.390877 |
| O10 | C12 | 1.428928 |
| C11 | C12 | 1.466142 |
| C11 | C15 | 1.496843 |
| C12 | O14 | 1.203619 |
| C15 | H28 | 1.109423 |
| C15 | C16 | 1.517998 |
| C16 | C17 | 1.401025 |
| C16 | C21 | 1.398313 |
| C17 | C18 | 1.394106 |
| C17 | H29 | 1.092051 |
| C18 | C19 | 1.397116 |
| C18 | H30 | 1.090452 |
| C19 | C20 | 1.395266 |
| C19 | H31 | 1.090251 |
| C20 | H32 | 1.090454 |
| C20 | C21 | 1.396414 |
| C21 | H33 | 1.091818 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.03570930 | Eh |
| Nuclear Repulsion | 1556.29117139 | Eh |
| Electronic Energy | -2474.32688069 | Eh |
| One Electron Energy | -4338.36020596 | Eh |
| Two Electron Energy | 1864.03332527 | Eh |
| Potential Energy | -1831.97245850 | Eh |
| Kinetic Energy | 913.93674920 | Eh |
| Virial Ratio | 2.00448495 | |
| Dispersion correction | -0.048113465 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.42823 | 10.93857 | -2.48966 |
| y | -11.19262 | 10.30316 | -0.88945 |
| z | 5.40550 | -4.54090 | 0.86460 |
| μ [Debye] | 7.07015 |
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 | -33.737669 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -33.652883 | 2.31 | 18608 | 537.404 | 5.71E-02 | 9.81E-01 | -3.03E-02 | -2.16E-01 | 1.00 |
| 2 | singlet | -33.640972 | 2.63 | 21222 | 471.206 | 1.50E-01 | -1.47 | -1.60E-02 | 3.83E-01 | 1.52 |
| 3 | singlet | -33.639540 | 2.67 | 21537 | 464.329 | 7.58E-03 | 2.22E-01 | 2.46E-01 | -7.52E-02 | 3.40E-01 |
| 4 | singlet | -33.633678 | 2.83 | 22823 | 438.152 | 1.36E-02 | -4.22E-01 | -6.50E-02 | 1.18E-01 | 4.43E-01 |
| 5 | singlet | -33.618767 | 3.24 | 26096 | 383.206 | 8.77E-02 | 8.27E-01 | 5.55E-01 | -3.36E-01 | 1.05 |
| 6 | singlet | -33.616094 | 3.31 | 26683 | 374.780 | 1.11E-02 | -3.45E-01 | -7.29E-02 | 1.14E-01 | 3.71E-01 |
| 7 | singlet | -33.605798 | 3.59 | 28942 | 345.519 | 1.02E-02 | 3.08E-01 | -1.43E-01 | -3.07E-02 | 3.41E-01 |
| 8 | singlet | -33.596928 | 3.83 | 30889 | 323.745 | 5.51E-04 | -5.82E-02 | -3.86E-02 | -3.15E-02 | 7.66E-02 |
| 9 | singlet | -33.593710 | 3.92 | 31595 | 316.507 | 5.27E-02 | 5.07E-02 | 7.07E-01 | -2.16E-01 | 7.41E-01 |
| 10 | singlet | -33.591043 | 3.99 | 32180 | 310.751 | 1.06E-02 | 5.81E-02 | -3.22E-01 | 3.78E-02 | 3.30E-01 |
| 11 | singlet | -33.589867 | 4.02 | 32439 | 308.277 | 1.28E-02 | 1.23E-01 | 2.60E-01 | -2.17E-01 | 3.61E-01 |
| 12 | singlet | -33.586011 | 4.13 | 33285 | 300.440 | 1.40E-02 | -2.81E-01 | 2.30E-01 | 8.09E-02 | 3.72E-01 |
| 13 | singlet | -33.578397 | 4.33 | 34956 | 286.076 | 1.71E-02 | 2.10E-01 | -3.18E-01 | 1.22E-01 | 4.01E-01 |
| 14 | singlet | -33.574620 | 4.44 | 35785 | 279.451 | 1.15E-03 | -9.64E-02 | 3.14E-02 | 1.86E-02 | 1.03E-01 |
| 15 | singlet | -33.573737 | 4.46 | 35979 | 277.945 | 9.28E-02 | 6.65E-02 | -8.66E-01 | 3.06E-01 | 9.21E-01 |
| 16 | singlet | -33.573268 | 4.47 | 36082 | 277.152 | 1.33E-03 | -9.32E-03 | -8.84E-02 | 6.51E-02 | 1.10E-01 |
| 17 | singlet | -33.571034 | 4.53 | 36572 | 273.436 | 1.27E-02 | -3.31E-01 | 1.57E-02 | 6.59E-02 | 3.38E-01 |
| 18 | singlet | -33.562160 | 4.78 | 38520 | 259.610 | 1.88E-02 | -5.60E-02 | 3.67E-01 | -1.52E-01 | 4.01E-01 |
| 19 | singlet | -33.559077 | 4.86 | 39196 | 255.129 | 3.81E-03 | -8.48E-02 | -1.53E-01 | -3.68E-02 | 1.78E-01 |
| 20 | singlet | -33.555964 | 4.94 | 39879 | 250.759 | 9.26E-03 | 1.98E-01 | 1.62E-01 | -1.01E-01 | 2.76E-01 |
| 21 | singlet | -33.553577 | 5.01 | 40403 | 247.506 | 2.72E-02 | 6.26E-02 | -4.65E-01 | 3.48E-02 | 4.70E-01 |
| 22 | singlet | -33.553438 | 5.01 | 40434 | 247.319 | 4.48E-03 | -8.48E-02 | 1.60E-01 | 6.07E-02 | 1.91E-01 |
| 23 | singlet | -33.549127 | 5.13 | 41380 | 241.665 | 1.30E-02 | -3.09E-01 | -3.53E-02 | 8.23E-02 | 3.21E-01 |
| 24 | singlet | -33.545988 | 5.22 | 42069 | 237.707 | 9.48E-04 | -2.96E-02 | 8.08E-02 | -9.79E-04 | 8.61E-02 |
| 25 | singlet | -33.543676 | 5.28 | 42576 | 234.875 | 6.67E-02 | 6.82E-01 | -4.25E-02 | -2.19E-01 | 7.18E-01 |
| 26 | singlet | -33.542245 | 5.32 | 42890 | 233.154 | 3.02E-03 | -1.99E-02 | 1.49E-01 | 1.80E-02 | 1.52E-01 |
| 27 | singlet | -33.540631 | 5.36 | 43245 | 231.245 | 8.74E-02 | 6.14E-01 | -5.35E-01 | 3.84E-02 | 8.16E-01 |
| 28 | singlet | -33.537516 | 5.45 | 43928 | 227.646 | 3.55E-02 | -4.90E-01 | 1.42E-01 | 7.40E-02 | 5.15E-01 |
| 29 | singlet | -33.535616 | 5.50 | 44345 | 225.506 | 1.45E-03 | -9.34E-02 | -2.62E-02 | -3.68E-02 | 1.03E-01 |
| 30 | singlet | -33.534198 | 5.54 | 44656 | 223.934 | 5.00E-03 | -1.70E-01 | -3.02E-02 | 8.41E-02 | 1.92E-01 |
| 31 | singlet | -33.532921 | 5.57 | 44937 | 222.537 | 6.23E-03 | 1.32E-01 | -1.67E-01 | -6.09E-04 | 2.13E-01 |
| 32 | singlet | -33.532493 | 5.58 | 45031 | 222.073 | 1.57E-02 | -2.99E-01 | -1.57E-01 | 2.59E-02 | 3.39E-01 |
| 33 | singlet | -33.532368 | 5.59 | 45058 | 221.938 | 8.71E-04 | 6.93E-02 | -3.51E-02 | -1.78E-02 | 7.98E-02 |
| 34 | singlet | -33.530196 | 5.65 | 45535 | 219.614 | 4.56E-02 | -2.90E-01 | 4.85E-01 | -9.93E-02 | 5.74E-01 |
| 35 | singlet | -33.529810 | 5.66 | 45620 | 219.206 | 1.35E-02 | -2.94E-01 | -1.84E-02 | 1.02E-01 | 3.12E-01 |
| 36 | singlet | -33.528731 | 5.69 | 45856 | 218.074 | 1.14E-02 | -2.69E-01 | 9.74E-02 | 4.72E-03 | 2.86E-01 |
| 37 | singlet | -33.528184 | 5.70 | 45976 | 217.505 | 6.67E-03 | -1.53E-02 | -2.09E-01 | 6.04E-02 | 2.18E-01 |
| 38 | singlet | -33.524004 | 5.81 | 46894 | 213.249 | 5.66E-02 | -5.14E-01 | 3.61E-01 | 4.99E-02 | 6.30E-01 |
| 39 | singlet | -33.521700 | 5.88 | 47400 | 210.975 | 2.31E-01 | -1.16 | -2.31E-01 | 4.46E-01 | 1.26 |
| 40 | singlet | -33.518958 | 5.95 | 48001 | 208.330 | 5.98E-03 | -7.35E-02 | 1.68E-01 | -8.56E-02 | 2.02E-01 |
| 41 | singlet | -33.518093 | 5.97 | 48191 | 207.509 | 1.81E-03 | 9.80E-02 | -5.08E-02 | -1.37E-02 | 1.11E-01 |
| 42 | singlet | -33.516948 | 6.01 | 48442 | 206.433 | 5.88E-03 | -1.48E-01 | 8.44E-02 | 1.03E-01 | 2.00E-01 |
| 43 | singlet | -33.515217 | 6.05 | 48822 | 204.826 | 7.05E-03 | -2.72E-03 | -2.17E-01 | 1.05E-02 | 2.18E-01 |
| 44 | singlet | -33.514089 | 6.08 | 49070 | 203.793 | 9.82E-03 | 2.43E-01 | 7.98E-02 | 1.99E-02 | 2.56E-01 |
| 45 | singlet | -33.513408 | 6.10 | 49219 | 203.174 | 4.69E-03 | -4.25E-02 | 1.38E-01 | 1.01E-01 | 1.77E-01 |
| 46 | singlet | -33.512442 | 6.13 | 49431 | 202.302 | 1.79E-03 | 7.54E-02 | 7.91E-02 | 5.90E-04 | 1.09E-01 |
| 47 | singlet | -33.511192 | 6.16 | 49706 | 201.186 | 9.89E-02 | -7.46E-01 | 2.12E-01 | 2.29E-01 | 8.09E-01 |
| 48 | singlet | -33.510175 | 6.19 | 49929 | 200.287 | 1.91E-02 | -1.72E-01 | 2.88E-01 | -1.15E-01 | 3.55E-01 |
| 49 | singlet | -33.509920 | 6.20 | 49985 | 200.063 | 5.74E-02 | 5.68E-01 | 1.07E-01 | -2.08E-01 | 6.15E-01 |
| 50 | singlet | -33.505802 | 6.31 | 50889 | 196.509 | 1.10E-02 | -5.34E-02 | 2.57E-01 | -4.65E-02 | 2.67E-01 |
| 51 | singlet | -33.505067 | 6.33 | 51050 | 195.888 | 1.85E-04 | -2.82E-03 | -3.35E-02 | -8.14E-03 | 3.46E-02 |
| 52 | singlet | -33.504008 | 6.36 | 51282 | 195.001 | 2.40E-02 | 2.78E-01 | -3.21E-02 | -2.75E-01 | 3.92E-01 |
| 53 | singlet | -33.501431 | 6.43 | 51848 | 192.874 | 1.50E-02 | -2.11E-01 | -2.18E-01 | 5.50E-02 | 3.09E-01 |
| 54 | singlet | -33.500944 | 6.44 | 51955 | 192.477 | 1.27E-02 | -1.27E-01 | 2.07E-01 | -1.47E-01 | 2.84E-01 |
| 55 | singlet | -33.500140 | 6.46 | 52131 | 191.825 | 5.60E-03 | -1.79E-01 | 2.40E-02 | 5.08E-02 | 1.88E-01 |
| 56 | singlet | -33.499448 | 6.48 | 52283 | 191.267 | 2.91E-02 | 2.96E-01 | -3.08E-01 | 3.15E-02 | 4.28E-01 |
| 57 | singlet | -33.499001 | 6.49 | 52381 | 190.910 | 1.07E-02 | -2.40E-01 | 8.78E-02 | -4.24E-02 | 2.59E-01 |
| 58 | singlet | -33.498617 | 6.50 | 52466 | 190.603 | 1.98E-02 | -2.20E-01 | 2.62E-01 | -8.32E-02 | 3.52E-01 |
| 59 | singlet | -33.496146 | 6.57 | 53008 | 188.653 | 2.25E-03 | 6.96E-02 | 9.16E-02 | -2.75E-02 | 1.18E-01 |
| 60 | singlet | -33.495840 | 6.58 | 53075 | 188.414 | 6.20E-04 | 2.38E-02 | -5.01E-02 | 2.75E-02 | 6.20E-02 |
| 61 | singlet | -33.493474 | 6.64 | 53594 | 186.589 | 9.04E-03 | -8.50E-02 | 2.17E-01 | 3.01E-02 | 2.35E-01 |
| 62 | singlet | -33.492223 | 6.68 | 53869 | 185.638 | 3.51E-03 | 1.80E-02 | -1.14E-01 | -9.01E-02 | 1.46E-01 |
| 63 | singlet | -33.491285 | 6.70 | 54075 | 184.931 | 1.66E-02 | 1.03E-01 | -2.95E-01 | -5.91E-02 | 3.18E-01 |
| 64 | singlet | -33.490875 | 6.72 | 54165 | 184.624 | 4.90E-02 | 2.98E-01 | -3.39E-01 | -3.06E-01 | 5.46E-01 |
| 65 | singlet | -33.489670 | 6.75 | 54429 | 183.726 | 8.05E-03 | -2.08E-02 | -1.68E-01 | 1.40E-01 | 2.20E-01 |
| 66 | singlet | -33.489618 | 6.75 | 54441 | 183.688 | 3.74E-02 | 2.77E-01 | -3.20E-01 | 2.16E-01 | 4.75E-01 |
| 67 | singlet | -33.487522 | 6.81 | 54901 | 182.149 | 1.63E-03 | -5.72E-02 | -5.59E-02 | 5.82E-02 | 9.90E-02 |
| 68 | singlet | -33.486627 | 6.83 | 55097 | 181.499 | 1.16E-01 | -6.69E-01 | 3.68E-01 | 3.32E-01 | 8.33E-01 |
| 69 | singlet | -33.486143 | 6.84 | 55203 | 181.150 | 7.11E-03 | -1.13E-01 | 1.33E-01 | 1.09E-01 | 2.05E-01 |
| 70 | singlet | -33.485029 | 6.87 | 55448 | 180.352 | 1.91E-02 | -3.18E-01 | -8.84E-02 | 6.64E-02 | 3.37E-01 |
| 71 | singlet | -33.484419 | 6.89 | 55582 | 179.917 | 3.59E-03 | 3.78E-02 | 7.56E-02 | -1.18E-01 | 1.45E-01 |
| 72 | singlet | -33.483837 | 6.91 | 55709 | 179.505 | 2.96E-02 | 1.38E-01 | -3.85E-01 | -8.54E-02 | 4.18E-01 |
| 73 | singlet | -33.482615 | 6.94 | 55978 | 178.645 | 3.56E-02 | -1.82E-01 | 3.48E-01 | -2.33E-01 | 4.57E-01 |
| 74 | singlet | -33.481927 | 6.96 | 56129 | 178.164 | 6.85E-03 | -5.00E-02 | 1.94E-01 | -4.66E-03 | 2.00E-01 |
| 75 | singlet | -33.481434 | 6.97 | 56237 | 177.821 | 1.10E-01 | -2.61E-01 | 7.15E-01 | -2.54E-01 | 8.03E-01 |
| 76 | singlet | -33.480870 | 6.99 | 56361 | 177.431 | 1.01E-01 | -2.39E-01 | 6.41E-01 | -3.53E-01 | 7.70E-01 |
| 77 | singlet | -33.480451 | 7.00 | 56453 | 177.141 | 2.38E-01 | -2.14E-01 | 9.75E-01 | 6.24E-01 | 1.17 |
| 78 | singlet | -33.479139 | 7.03 | 56741 | 176.243 | 3.45E-02 | -2.08E-02 | 4.41E-01 | 7.09E-02 | 4.47E-01 |
| 79 | singlet | -33.478151 | 7.06 | 56957 | 175.572 | 3.96E-02 | 4.08E-02 | -2.83E-01 | 3.83E-01 | 4.78E-01 |
| 80 | singlet | -33.477755 | 7.07 | 57044 | 175.304 | 5.30E-02 | -1.47E-02 | -4.65E-01 | -2.99E-01 | 5.53E-01 |
| 81 | singlet | -33.477189 | 7.09 | 57168 | 174.923 | 2.15E-01 | -6.66E-01 | 8.43E-01 | -2.90E-01 | 1.11 |
| 82 | singlet | -33.476571 | 7.10 | 57304 | 174.509 | 4.45E-02 | -2.72E-01 | -3.84E-01 | 1.83E-01 | 5.05E-01 |
| 83 | singlet | -33.476021 | 7.12 | 57425 | 174.142 | 4.19E-02 | -2.54E-01 | -3.07E-01 | 2.84E-01 | 4.90E-01 |
| 84 | singlet | -33.475409 | 7.14 | 57559 | 173.736 | 5.74E-02 | 2.81E-01 | -2.19E-01 | -4.48E-01 | 5.73E-01 |
| 85 | singlet | -33.474937 | 7.15 | 57663 | 173.424 | 1.81E-02 | -2.68E-01 | -2.55E-02 | -1.75E-01 | 3.21E-01 |
| 86 | singlet | -33.474274 | 7.17 | 57808 | 172.987 | 1.83E-03 | 2.52E-02 | -7.91E-02 | -5.97E-02 | 1.02E-01 |
| 87 | singlet | -33.473436 | 7.19 | 57992 | 172.439 | 5.92E-02 | 2.28E-02 | 5.76E-01 | 5.71E-02 | 5.80E-01 |
| 88 | singlet | -33.473204 | 7.20 | 58043 | 172.288 | 4.71E-03 | 4.10E-02 | 1.50E-01 | 5.00E-02 | 1.63E-01 |
| 89 | singlet | -33.473066 | 7.20 | 58073 | 172.198 | 4.56E-03 | -3.51E-02 | 1.51E-01 | 4.08E-02 | 1.60E-01 |
| 90 | singlet | -33.472458 | 7.22 | 58207 | 171.803 | 5.68E-02 | 5.05E-02 | 5.00E-01 | -2.61E-01 | 5.66E-01 |
| 91 | singlet | -33.471421 | 7.24 | 58435 | 171.133 | 1.96E-01 | -6.20E-01 | 8.49E-01 | 5.68E-02 | 1.05 |
| 92 | singlet | -33.470119 | 7.28 | 58720 | 170.301 | 4.08E-02 | -1.30E-01 | -3.56E-01 | 2.91E-01 | 4.78E-01 |
| 93 | singlet | -33.469596 | 7.29 | 58835 | 169.968 | 1.41E-02 | 1.85E-01 | 2.09E-01 | 3.54E-02 | 2.81E-01 |
| 94 | singlet | -33.469060 | 7.31 | 58953 | 169.629 | 2.05E-02 | 3.22E-01 | 4.86E-02 | 9.33E-02 | 3.39E-01 |
| 95 | singlet | -33.468591 | 7.32 | 59056 | 169.334 | 6.23E-02 | -1.10E-01 | 4.87E-02 | 5.76E-01 | 5.89E-01 |
| 96 | singlet | -33.468156 | 7.33 | 59151 | 169.060 | 9.55E-03 | -1.21E-01 | 1.09E-01 | 1.62E-01 | 2.30E-01 |
| 97 | singlet | -33.467995 | 7.34 | 59186 | 168.959 | 5.35E-02 | -4.21E-01 | 2.17E-01 | 2.70E-01 | 5.45E-01 |
| 98 | singlet | -33.467554 | 7.35 | 59283 | 168.683 | 3.01E-03 | 9.43E-02 | 4.25E-02 | -7.76E-02 | 1.29E-01 |
| 99 | singlet | -33.466453 | 7.38 | 59525 | 167.999 | 2.86E-02 | -9.23E-02 | 3.43E-01 | -1.78E-01 | 3.97E-01 |
| 100 | singlet | -33.466246 | 7.39 | 59570 | 167.871 | 7.05E-02 | -3.75E-01 | 4.07E-01 | 2.88E-01 | 6.24E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 2.31Osc. strength : 5.71E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -6.6841 | 72a | -3.9207 | 1.38 |
| 70a | -6.3025 | 72a | -3.9207 | 55.73 |
| 71a | -5.5365 | 72a | -3.9207 | 39.44 |
2 singlet∆E (eV): 2.63Osc. strength : 1.50E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1478 | 72a | -3.9207 | 2.97 |
| 67a | -7.1412 | 72a | -3.9207 | 1.2 |
| 68a | -6.6841 | 72a | -3.9207 | 2.05 |
| 69a | -6.5772 | 72a | -3.9207 | 3.42 |
| 70a | -6.3025 | 72a | -3.9207 | 40.5 |
| 71a | -5.5365 | 72a | -3.9207 | 37.66 |
| 71a | -5.5365 | 73a | -2.7549 | 8.9 |
3 singlet∆E (eV): 2.67Osc. strength : 7.58E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 69a | -6.5772 | 72a | -3.9207 | 95.88 |
| 70a | -6.3025 | 72a | -3.9207 | 1.01 |
| 71a | -5.5365 | 72a | -3.9207 | 1.21 |
4 singlet∆E (eV): 2.83Osc. strength : 1.36E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -6.6841 | 72a | -3.9207 | 93.17 |
| 71a | -5.5365 | 72a | -3.9207 | 1.6 |
| 71a | -5.5365 | 73a | -2.7549 | 3.85 |
5 singlet∆E (eV): 3.24Osc. strength : 8.77E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1478 | 72a | -3.9207 | 23.9 |
| 68a | -6.6841 | 72a | -3.9207 | 1.39 |
| 70a | -6.3025 | 72a | -3.9207 | 1.79 |
| 70a | -6.3025 | 73a | -2.7549 | 3.59 |
| 71a | -5.5365 | 72a | -3.9207 | 10.55 |
| 71a | -5.5365 | 73a | -2.7549 | 52.62 |
| 71a | -5.5365 | 76a | -1.1801 | 1.23 |
6 singlet∆E (eV): 3.31Osc. strength : 1.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1478 | 72a | -3.9207 | 4.81 |
| 67a | -7.1412 | 72a | -3.9207 | 89.88 |
| 71a | -5.5365 | 72a | -3.9207 | 1.1 |
| 71a | -5.5365 | 73a | -2.7549 | 2.33 |
7 singlet∆E (eV): 3.59Osc. strength : 1.02E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -7.1478 | 72a | -3.9207 | 5.73 |
| 67a | -7.1412 | 72a | -3.9207 | 1.33 |
| 70a | -6.3025 | 73a | -2.7549 | 90.08 |
8 singlet∆E (eV): 3.83Osc. strength : 5.51E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 69a | -6.5772 | 73a | -2.7549 | 99.35 |
9 singlet∆E (eV): 3.92Osc. strength : 5.27E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -8.2183 | 72a | -3.9207 | 3.48 |
| 65a | -7.8495 | 72a | -3.9207 | 7.58 |
| 66a | -7.1478 | 72a | -3.9207 | 27.99 |
| 66a | -7.1478 | 73a | -2.7549 | 1.72 |
| 67a | -7.1412 | 72a | -3.9207 | 2.49 |
| 68a | -6.6841 | 73a | -2.7549 | 33.92 |
| 70a | -6.3025 | 73a | -2.7549 | 3.64 |
| 71a | -5.5365 | 73a | -2.7549 | 10.32 |
| 71a | -5.5365 | 74a | -1.5674 | 3.51 |
10 singlet∆E (eV): 3.99Osc. strength : 1.06E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -8.2183 | 72a | -3.9207 | 1 |
| 65a | -7.8495 | 72a | -3.9207 | 3.06 |
| 66a | -7.1478 | 72a | -3.9207 | 4.85 |
| 66a | -7.1478 | 73a | -2.7549 | 1.36 |
| 68a | -6.6841 | 73a | -2.7549 | 48.31 |
| 71a | -5.5365 | 73a | -2.7549 | 2.66 |
| 71a | -5.5365 | 74a | -1.5674 | 35.1 |
| 71a | -5.5365 | 75a | -1.4640 | 1.48 |
11 singlet∆E (eV): 4.02Osc. strength : 1.28E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -8.2183 | 72a | -3.9207 | 1.04 |
| 65a | -7.8495 | 72a | -3.9207 | 3.34 |
| 66a | -7.1478 | 72a | -3.9207 | 7.34 |
| 66a | -7.1478 | 73a | -2.7549 | 4.65 |
| 68a | -6.6841 | 73a | -2.7549 | 14.41 |
| 71a | -5.5365 | 73a | -2.7549 | 3.31 |
| 71a | -5.5365 | 74a | -1.5674 | 58.13 |
| 71a | -5.5365 | 75a | -1.4640 | 1.85 |
| 71a | -5.5365 | 76a | -1.1801 | 2.44 |
12 singlet∆E (eV): 4.13Osc. strength : 1.40E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -7.8495 | 72a | -3.9207 | 1.04 |
| 68a | -6.6841 | 73a | -2.7549 | 1.06 |
| 71a | -5.5365 | 75a | -1.4640 | 91.3 |
| 71a | -5.5365 | 76a | -1.1801 | 1.78 |
13 singlet∆E (eV): 4.33Osc. strength : 1.71E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -8.3708 | 72a | -3.9207 | 3.24 |
| 64a | -8.2183 | 72a | -3.9207 | 35.75 |
| 65a | -7.8495 | 72a | -3.9207 | 47.4 |
| 65a | -7.8495 | 73a | -2.7549 | 5.88 |
| 66a | -7.1478 | 72a | -3.9207 | 1.4 |
| 71a | -5.5365 | 76a | -1.1801 | 1.9 |
14 singlet∆E (eV): 4.44Osc. strength : 1.15E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 64a | -8.2183 | 72a | -3.9207 | 1.53 |
| 66a | -7.1478 | 73a | -2.7549 | 8.76 |
| 67a | -7.1412 | 73a | -2.7549 | 88.03 |
15 singlet∆E (eV): 4.46Osc. strength : 9.28E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 72a | -3.9207 | 1.25 |
| 61a | -8.7727 | 72a | -3.9207 | 1.43 |
| 62a | -8.5610 | 72a | -3.9207 | 9.75 |
| 63a | -8.3708 | 72a | -3.9207 | 5.11 |
| 64a | -8.2183 | 72a | -3.9207 | 42.89 |
| 65a | -7.8495 | 72a | -3.9207 | 16.93 |
| 65a | -7.8495 | 73a | -2.7549 | 5.28 |
| 66a | -7.1478 | 72a | -3.9207 | 6.41 |
| 71a | -5.5365 | 73a | -2.7549 | 3.46 |
| 71a | -5.5365 | 76a | -1.1801 | 1.44 |
16 singlet∆E (eV): 4.47Osc. strength : 1.33E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.5610 | 72a | -3.9207 | 3.57 |
| 63a | -8.3708 | 72a | -3.9207 | 49.72 |
| 64a | -8.2183 | 72a | -3.9207 | 2.91 |
| 66a | -7.1478 | 73a | -2.7549 | 3.88 |
| 67a | -7.1412 | 73a | -2.7549 | 2.72 |
| 71a | -5.5365 | 76a | -1.1801 | 34.09 |
17 singlet∆E (eV): 4.53Osc. strength : 1.27E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.5610 | 72a | -3.9207 | 6.52 |
| 63a | -8.3708 | 72a | -3.9207 | 30.39 |
| 65a | -7.8495 | 72a | -3.9207 | 2.64 |
| 65a | -7.8495 | 73a | -2.7549 | 1.59 |
| 66a | -7.1478 | 73a | -2.7549 | 26.64 |
| 67a | -7.1412 | 73a | -2.7549 | 1.23 |
| 71a | -5.5365 | 76a | -1.1801 | 25.04 |
18 singlet∆E (eV): 4.78Osc. strength : 1.88E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.5610 | 72a | -3.9207 | 60.49 |
| 63a | -8.3708 | 72a | -3.9207 | 1.25 |
| 64a | -8.2183 | 72a | -3.9207 | 3.12 |
| 66a | -7.1478 | 72a | -3.9207 | 3.36 |
| 66a | -7.1478 | 73a | -2.7549 | 15.54 |
| 67a | -7.1412 | 73a | -2.7549 | 1.11 |
| 71a | -5.5365 | 73a | -2.7549 | 2.55 |
| 71a | -5.5365 | 76a | -1.1801 | 3.26 |
19 singlet∆E (eV): 4.86Osc. strength : 3.81E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -6.6841 | 74a | -1.5674 | 9.69 |
| 69a | -6.5772 | 74a | -1.5674 | 3.16 |
| 69a | -6.5772 | 75a | -1.4640 | 4.61 |
| 70a | -6.3025 | 74a | -1.5674 | 70.33 |
| 70a | -6.3025 | 75a | -1.4640 | 9.16 |
| 70a | -6.3025 | 76a | -1.1801 | 1.44 |
20 singlet∆E (eV): 4.94Osc. strength : 9.26E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 72a | -3.9207 | 6.52 |
| 60a | -8.8954 | 72a | -3.9207 | 8.95 |
| 61a | -8.7727 | 72a | -3.9207 | 79.58 |
21 singlet∆E (eV): 5.01Osc. strength : 2.72E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -8.8954 | 72a | -3.9207 | 2.03 |
| 68a | -6.6841 | 74a | -1.5674 | 13.65 |
| 68a | -6.6841 | 75a | -1.4640 | 21.82 |
| 70a | -6.3025 | 74a | -1.5674 | 3.44 |
| 70a | -6.3025 | 75a | -1.4640 | 53.72 |
| 70a | -6.3025 | 76a | -1.1801 | 3.28 |
22 singlet∆E (eV): 5.01Osc. strength : 4.48E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 72a | -3.9207 | 1.49 |
| 60a | -8.8954 | 72a | -3.9207 | 84.47 |
| 61a | -8.7727 | 72a | -3.9207 | 9.04 |
23 singlet∆E (eV): 5.13Osc. strength : 1.30E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -6.6841 | 74a | -1.5674 | 5.61 |
| 68a | -6.6841 | 75a | -1.4640 | 11.49 |
| 70a | -6.3025 | 75a | -1.4640 | 1.7 |
| 70a | -6.3025 | 76a | -1.1801 | 75.75 |
24 singlet∆E (eV): 5.22Osc. strength : 9.48E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -6.6841 | 74a | -1.5674 | 42.08 |
| 68a | -6.6841 | 75a | -1.4640 | 12.88 |
| 69a | -6.5772 | 74a | -1.5674 | 5.16 |
| 69a | -6.5772 | 75a | -1.4640 | 29.53 |
| 70a | -6.3025 | 74a | -1.5674 | 1.25 |
| 70a | -6.3025 | 76a | -1.1801 | 8.35 |
25 singlet∆E (eV): 5.28Osc. strength : 6.67E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -9.3339 | 72a | -3.9207 | 3.53 |
| 59a | -9.0460 | 72a | -3.9207 | 56.91 |
| 61a | -8.7727 | 72a | -3.9207 | 3.64 |
| 62a | -8.5610 | 72a | -3.9207 | 1.81 |
| 63a | -8.3708 | 72a | -3.9207 | 1.16 |
| 63a | -8.3708 | 73a | -2.7549 | 1.34 |
| 65a | -7.8495 | 73a | -2.7549 | 11.17 |
| 66a | -7.1478 | 73a | -2.7549 | 2.67 |
| 66a | -7.1478 | 74a | -1.5674 | 1.26 |
| 69a | -6.5772 | 76a | -1.1801 | 1.57 |
26 singlet∆E (eV): 5.32Osc. strength : 3.02E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -7.8495 | 73a | -2.7549 | 3.67 |
| 68a | -6.6841 | 75a | -1.4640 | 1.22 |
| 69a | -6.5772 | 74a | -1.5674 | 17.89 |
| 69a | -6.5772 | 75a | -1.4640 | 7.45 |
| 69a | -6.5772 | 76a | -1.1801 | 65.95 |
| 71a | -5.5365 | 77a | -0.2515 | 1.42 |
27 singlet∆E (eV): 5.36Osc. strength : 8.74E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -9.3339 | 72a | -3.9207 | 4.35 |
| 59a | -9.0460 | 72a | -3.9207 | 1.21 |
| 62a | -8.5610 | 72a | -3.9207 | 1.18 |
| 62a | -8.5610 | 73a | -2.7549 | 1.12 |
| 63a | -8.3708 | 72a | -3.9207 | 1.02 |
| 63a | -8.3708 | 73a | -2.7549 | 3.04 |
| 64a | -8.2183 | 73a | -2.7549 | 3.72 |
| 65a | -7.8495 | 73a | -2.7549 | 23.83 |
| 66a | -7.1478 | 73a | -2.7549 | 2.84 |
| 66a | -7.1478 | 74a | -1.5674 | 2.58 |
Warning: Σc2i < 50 %
28 singlet∆E (eV): 5.45Osc. strength : 3.55E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -9.3339 | 72a | -3.9207 | 85.79 |
| 63a | -8.3708 | 73a | -2.7549 | 2.32 |
| 66a | -7.1478 | 73a | -2.7549 | 1.12 |
| 66a | -7.1478 | 74a | -1.5674 | 1.69 |
| 68a | -6.6841 | 76a | -1.1801 | 1.79 |
29 singlet∆E (eV): 5.50Osc. strength : 1.45E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -9.3339 | 72a | -3.9207 | 2.5 |
| 59a | -9.0460 | 72a | -3.9207 | 1.33 |
| 64a | -8.2183 | 73a | -2.7549 | 13.56 |
| 68a | -6.6841 | 75a | -1.4640 | 1.25 |
| 68a | -6.6841 | 76a | -1.1801 | 72.5 |
| 69a | -6.5772 | 75a | -1.4640 | 3.31 |
| 71a | -5.5365 | 77a | -0.2515 | 2.34 |
30 singlet∆E (eV): 5.54Osc. strength : 5.00E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.5610 | 73a | -2.7549 | 1.5 |
| 63a | -8.3708 | 73a | -2.7549 | 7.79 |
| 64a | -8.2183 | 73a | -2.7549 | 54.93 |
| 65a | -7.8495 | 73a | -2.7549 | 2.44 |
| 66a | -7.1478 | 74a | -1.5674 | 7.72 |
| 67a | -7.1412 | 74a | -1.5674 | 2.24 |
| 68a | -6.6841 | 76a | -1.1801 | 14.12 |
| 71a | -5.5365 | 77a | -0.2515 | 1.99 |
31 singlet∆E (eV): 5.57Osc. strength : 6.23E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.4705 | 72a | -3.9207 | 1.86 |
| 63a | -8.3708 | 73a | -2.7549 | 1.73 |
| 64a | -8.2183 | 73a | -2.7549 | 2.03 |
| 65a | -7.8495 | 73a | -2.7549 | 2.47 |
| 66a | -7.1478 | 74a | -1.5674 | 2.87 |
| 67a | -7.1412 | 74a | -1.5674 | 79.98 |
| 71a | -5.5365 | 77a | -0.2515 | 4.71 |
32 singlet∆E (eV): 5.58Osc. strength : 1.57E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 72a | -3.9207 | 2.26 |
| 63a | -8.3708 | 73a | -2.7549 | 5.23 |
| 64a | -8.2183 | 73a | -2.7549 | 9.41 |
| 65a | -7.8495 | 73a | -2.7549 | 2.4 |
| 66a | -7.1478 | 74a | -1.5674 | 52.04 |
| 66a | -7.1478 | 75a | -1.4640 | 2.16 |
| 71a | -5.5365 | 77a | -0.2515 | 16.09 |
33 singlet∆E (eV): 5.59Osc. strength : 8.71E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.4705 | 72a | -3.9207 | 95.5 |
| 67a | -7.1412 | 74a | -1.5674 | 1.66 |
34 singlet∆E (eV): 5.65Osc. strength : 4.56E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.8465 | 72a | -3.9207 | 1.12 |
| 63a | -8.3708 | 73a | -2.7549 | 2.45 |
| 65a | -7.8495 | 72a | -3.9207 | 1.53 |
| 65a | -7.8495 | 73a | -2.7549 | 12.13 |
| 65a | -7.8495 | 76a | -1.1801 | 1.39 |
| 66a | -7.1478 | 74a | -1.5674 | 8.5 |
| 66a | -7.1478 | 75a | -1.4640 | 12.48 |
| 67a | -7.1412 | 74a | -1.5674 | 11.49 |
| 67a | -7.1412 | 75a | -1.4640 | 19.02 |
| 68a | -6.6841 | 75a | -1.4640 | 1.21 |
35 singlet∆E (eV): 5.66Osc. strength : 1.35E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 72a | -3.9207 | 2.2 |
| 62a | -8.5610 | 73a | -2.7549 | 11.93 |
| 63a | -8.3708 | 73a | -2.7549 | 44.02 |
| 64a | -8.2183 | 73a | -2.7549 | 4.81 |
| 66a | -7.1478 | 73a | -2.7549 | 1.29 |
| 66a | -7.1478 | 74a | -1.5674 | 7.01 |
| 66a | -7.1478 | 75a | -1.4640 | 13.42 |
| 71a | -5.5365 | 77a | -0.2515 | 7.57 |
36 singlet∆E (eV): 5.69Osc. strength : 1.14E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.5610 | 73a | -2.7549 | 4.62 |
| 63a | -8.3708 | 73a | -2.7549 | 12.33 |
| 65a | -7.8495 | 73a | -2.7549 | 2.45 |
| 66a | -7.1478 | 74a | -1.5674 | 7.17 |
| 66a | -7.1478 | 75a | -1.4640 | 20.46 |
| 66a | -7.1478 | 76a | -1.1801 | 2.77 |
| 67a | -7.1412 | 74a | -1.5674 | 1.11 |
| 67a | -7.1412 | 75a | -1.4640 | 31.46 |
| 68a | -6.6841 | 75a | -1.4640 | 1.24 |
| 71a | -5.5365 | 78a | 0.1799 | 9.55 |
37 singlet∆E (eV): 5.70Osc. strength : 6.67E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.5610 | 73a | -2.7549 | 3.35 |
| 63a | -8.3708 | 73a | -2.7549 | 3.64 |
| 66a | -7.1478 | 75a | -1.4640 | 38.73 |
| 66a | -7.1478 | 76a | -1.1801 | 1.15 |
| 67a | -7.1412 | 75a | -1.4640 | 46.73 |
| 71a | -5.5365 | 77a | -0.2515 | 1.63 |
38 singlet∆E (eV): 5.81Osc. strength : 5.66E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.8465 | 72a | -3.9207 | 3.5 |
| 62a | -8.5610 | 73a | -2.7549 | 11.38 |
| 65a | -7.8495 | 73a | -2.7549 | 2.81 |
| 66a | -7.1478 | 74a | -1.5674 | 1.12 |
| 66a | -7.1478 | 76a | -1.1801 | 3.14 |
| 71a | -5.5365 | 77a | -0.2515 | 6.07 |
| 71a | -5.5365 | 78a | 0.1799 | 62.11 |
39 singlet∆E (eV): 5.88Osc. strength : 2.31E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.8837 | 72a | -3.9207 | 1.88 |
| 59a | -9.0460 | 72a | -3.9207 | 11.98 |
| 60a | -8.8954 | 73a | -2.7549 | 4.01 |
| 62a | -8.5610 | 72a | -3.9207 | 4.78 |
| 63a | -8.3708 | 72a | -3.9207 | 1.94 |
| 63a | -8.3708 | 73a | -2.7549 | 3.38 |
| 64a | -8.2183 | 72a | -3.9207 | 2.16 |
| 65a | -7.8495 | 72a | -3.9207 | 2.36 |
| 65a | -7.8495 | 73a | -2.7549 | 5.63 |
| 65a | -7.8495 | 74a | -1.5674 | 2.29 |
Warning: Σc2i < 50 %
40 singlet∆E (eV): 5.95Osc. strength : 5.98E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.5610 | 73a | -2.7549 | 20.43 |
| 63a | -8.3708 | 73a | -2.7549 | 1.39 |
| 71a | -5.5365 | 79a | 0.4200 | 70.22 |
41 singlet∆E (eV): 5.97Osc. strength : 1.81E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.8837 | 72a | -3.9207 | 3.95 |
| 66a | -7.1478 | 76a | -1.1801 | 7.19 |
| 67a | -7.1412 | 76a | -1.1801 | 85.12 |
| 70a | -6.3025 | 77a | -0.2515 | 1.93 |
42 singlet∆E (eV): 6.01Osc. strength : 5.88E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.8837 | 72a | -3.9207 | 80.31 |
| 56a | -9.8465 | 72a | -3.9207 | 8.7 |
| 67a | -7.1412 | 76a | -1.1801 | 3.49 |
43 singlet∆E (eV): 6.05Osc. strength : 7.05E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 72a | -3.9207 | 1.26 |
| 61a | -8.7727 | 73a | -2.7549 | 33.13 |
| 62a | -8.5610 | 73a | -2.7549 | 20.41 |
| 63a | -8.3708 | 73a | -2.7549 | 1.91 |
| 64a | -8.2183 | 73a | -2.7549 | 2.05 |
| 65a | -7.8495 | 74a | -1.5674 | 1.1 |
| 66a | -7.1478 | 76a | -1.1801 | 12.31 |
| 70a | -6.3025 | 77a | -0.2515 | 1.89 |
| 71a | -5.5365 | 79a | 0.4200 | 12.03 |
| 71a | -5.5365 | 80a | 0.6019 | 4.64 |
44 singlet∆E (eV): 6.08Osc. strength : 9.82E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.8837 | 72a | -3.9207 | 4.32 |
| 56a | -9.8465 | 72a | -3.9207 | 9.06 |
| 67a | -7.1412 | 76a | -1.1801 | 1.09 |
| 68a | -6.6841 | 74a | -1.5674 | 1.95 |
| 68a | -6.6841 | 75a | -1.4640 | 5.66 |
| 69a | -6.5772 | 74a | -1.5674 | 5.76 |
| 69a | -6.5772 | 76a | -1.1801 | 2.92 |
| 70a | -6.3025 | 74a | -1.5674 | 1.98 |
| 70a | -6.3025 | 75a | -1.4640 | 3.17 |
| 70a | -6.3025 | 77a | -0.2515 | 49.28 |
45 singlet∆E (eV): 6.10Osc. strength : 4.69E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 73a | -2.7549 | 1.95 |
| 61a | -8.7727 | 73a | -2.7549 | 13.41 |
| 62a | -8.5610 | 73a | -2.7549 | 1.25 |
| 66a | -7.1478 | 75a | -1.4640 | 1.28 |
| 68a | -6.6841 | 74a | -1.5674 | 3.29 |
| 68a | -6.6841 | 75a | -1.4640 | 9.51 |
| 69a | -6.5772 | 74a | -1.5674 | 9.35 |
| 69a | -6.5772 | 76a | -1.1801 | 5 |
| 70a | -6.3025 | 74a | -1.5674 | 3.09 |
| 70a | -6.3025 | 75a | -1.4640 | 4.99 |
46 singlet∆E (eV): 6.13Osc. strength : 1.79E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.8837 | 72a | -3.9207 | 3.6 |
| 56a | -9.8465 | 72a | -3.9207 | 6.29 |
| 59a | -9.0460 | 73a | -2.7549 | 4.97 |
| 60a | -8.8954 | 73a | -2.7549 | 5.2 |
| 61a | -8.7727 | 73a | -2.7549 | 27.96 |
| 62a | -8.5610 | 73a | -2.7549 | 1.82 |
| 66a | -7.1478 | 76a | -1.1801 | 3.6 |
| 68a | -6.6841 | 75a | -1.4640 | 1.89 |
| 69a | -6.5772 | 74a | -1.5674 | 2.75 |
| 69a | -6.5772 | 76a | -1.1801 | 1.29 |
47 singlet∆E (eV): 6.16Osc. strength : 9.89E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -10.1608 | 72a | -3.9207 | 7.72 |
| 55a | -9.8837 | 72a | -3.9207 | 2.89 |
| 56a | -9.8465 | 72a | -3.9207 | 37.08 |
| 60a | -8.8954 | 73a | -2.7549 | 6.18 |
| 61a | -8.7727 | 73a | -2.7549 | 4.93 |
| 65a | -7.8495 | 74a | -1.5674 | 4.12 |
| 66a | -7.1478 | 76a | -1.1801 | 1.89 |
| 68a | -6.6841 | 74a | -1.5674 | 1.13 |
| 68a | -6.6841 | 75a | -1.4640 | 3.68 |
| 69a | -6.5772 | 74a | -1.5674 | 3.81 |
48 singlet∆E (eV): 6.19Osc. strength : 1.91E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 73a | -2.7549 | 9.59 |
| 60a | -8.8954 | 73a | -2.7549 | 30.41 |
| 61a | -8.7727 | 73a | -2.7549 | 4.39 |
| 62a | -8.5610 | 73a | -2.7549 | 1.58 |
| 66a | -7.1478 | 76a | -1.1801 | 14.21 |
| 67a | -7.1412 | 76a | -1.1801 | 1.59 |
| 70a | -6.3025 | 77a | -0.2515 | 1.34 |
| 71a | -5.5365 | 79a | 0.4200 | 1.85 |
| 71a | -5.5365 | 80a | 0.6019 | 28.43 |
49 singlet∆E (eV): 6.20Osc. strength : 5.74E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.8465 | 72a | -3.9207 | 15.45 |
| 60a | -8.8954 | 73a | -2.7549 | 48.94 |
| 61a | -8.7727 | 73a | -2.7549 | 1.42 |
| 66a | -7.1478 | 76a | -1.1801 | 10.41 |
| 67a | -7.1412 | 76a | -1.1801 | 1.45 |
| 71a | -5.5365 | 80a | 0.6019 | 13.87 |
50 singlet∆E (eV): 6.31Osc. strength : 1.10E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -7.8495 | 74a | -1.5674 | 74.65 |
| 65a | -7.8495 | 75a | -1.4640 | 9.31 |
| 65a | -7.8495 | 76a | -1.1801 | 1.72 |
| 69a | -6.5772 | 77a | -0.2515 | 3.61 |
| 71a | -5.5365 | 81a | 0.8329 | 4.3 |
51 singlet∆E (eV): 6.33Osc. strength : 1.85E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -7.8495 | 74a | -1.5674 | 2.67 |
| 65a | -7.8495 | 75a | -1.4640 | 1.98 |
| 69a | -6.5772 | 77a | -0.2515 | 93.76 |
52 singlet∆E (eV): 6.36Osc. strength : 2.40E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -10.1608 | 72a | -3.9207 | 1.9 |
| 59a | -9.0460 | 73a | -2.7549 | 10.49 |
| 61a | -8.7727 | 73a | -2.7549 | 1.04 |
| 65a | -7.8495 | 74a | -1.5674 | 1.85 |
| 65a | -7.8495 | 75a | -1.4640 | 5.75 |
| 66a | -7.1478 | 76a | -1.1801 | 2.82 |
| 69a | -6.5772 | 77a | -0.2515 | 1.48 |
| 71a | -5.5365 | 80a | 0.6019 | 3.8 |
| 71a | -5.5365 | 81a | 0.8329 | 52.91 |
| 71a | -5.5365 | 82a | 0.8855 | 3.18 |
53 singlet∆E (eV): 6.43Osc. strength : 1.50E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -10.1608 | 72a | -3.9207 | 1.34 |
| 65a | -7.8495 | 74a | -1.5674 | 3.47 |
| 65a | -7.8495 | 75a | -1.4640 | 48.77 |
| 65a | -7.8495 | 76a | -1.1801 | 6.51 |
| 71a | -5.5365 | 82a | 0.8855 | 31.7 |
| 71a | -5.5365 | 83a | 0.9919 | 2.41 |
54 singlet∆E (eV): 6.44Osc. strength : 1.27E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -10.1608 | 72a | -3.9207 | 3.61 |
| 65a | -7.8495 | 74a | -1.5674 | 2.47 |
| 65a | -7.8495 | 75a | -1.4640 | 18.52 |
| 65a | -7.8495 | 76a | -1.1801 | 5.05 |
| 68a | -6.6841 | 77a | -0.2515 | 1.42 |
| 71a | -5.5365 | 81a | 0.8329 | 2.85 |
| 71a | -5.5365 | 82a | 0.8855 | 60.55 |
| 71a | -5.5365 | 83a | 0.9919 | 1.38 |
55 singlet∆E (eV): 6.46Osc. strength : 5.60E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.4421 | 72a | -3.9207 | 1.28 |
| 54a | -10.1608 | 72a | -3.9207 | 3.51 |
| 68a | -6.6841 | 77a | -0.2515 | 65.58 |
| 70a | -6.3025 | 78a | 0.1799 | 18.73 |
| 71a | -5.5365 | 81a | 0.8329 | 2.11 |
| 71a | -5.5365 | 83a | 0.9919 | 4.58 |
56 singlet∆E (eV): 6.48Osc. strength : 2.91E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.4421 | 72a | -3.9207 | 3.93 |
| 54a | -10.1608 | 72a | -3.9207 | 3.42 |
| 59a | -9.0460 | 73a | -2.7549 | 1.06 |
| 65a | -7.8495 | 75a | -1.4640 | 2.46 |
| 65a | -7.8495 | 76a | -1.1801 | 2.06 |
| 66a | -7.1478 | 76a | -1.1801 | 2.67 |
| 68a | -6.6841 | 77a | -0.2515 | 25.11 |
| 70a | -6.3025 | 78a | 0.1799 | 12.26 |
| 71a | -5.5365 | 81a | 0.8329 | 16.92 |
| 71a | -5.5365 | 83a | 0.9919 | 20.35 |
57 singlet∆E (eV): 6.49Osc. strength : 1.07E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.4421 | 72a | -3.9207 | 34.24 |
| 54a | -10.1608 | 72a | -3.9207 | 23.89 |
| 56a | -9.8465 | 72a | -3.9207 | 2.82 |
| 59a | -9.0460 | 73a | -2.7549 | 1.57 |
| 65a | -7.8495 | 75a | -1.4640 | 1.31 |
| 65a | -7.8495 | 76a | -1.1801 | 1.32 |
| 66a | -7.1478 | 77a | -0.2515 | 1.06 |
| 70a | -6.3025 | 78a | 0.1799 | 24.41 |
| 71a | -5.5365 | 82a | 0.8855 | 1.13 |
58 singlet∆E (eV): 6.50Osc. strength : 1.98E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.4421 | 72a | -3.9207 | 6.92 |
| 54a | -10.1608 | 72a | -3.9207 | 3.93 |
| 66a | -7.1478 | 76a | -1.1801 | 1.17 |
| 68a | -6.6841 | 77a | -0.2515 | 4.17 |
| 70a | -6.3025 | 78a | 0.1799 | 39.81 |
| 71a | -5.5365 | 81a | 0.8329 | 5.05 |
| 71a | -5.5365 | 83a | 0.9919 | 31.4 |
59 singlet∆E (eV): 6.57Osc. strength : 2.25E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.4421 | 72a | -3.9207 | 13.41 |
| 54a | -10.1608 | 72a | -3.9207 | 7.11 |
| 58a | -9.3339 | 73a | -2.7549 | 49.2 |
| 59a | -9.0460 | 73a | -2.7549 | 15.45 |
| 61a | -8.7727 | 73a | -2.7549 | 1.68 |
| 66a | -7.1478 | 76a | -1.1801 | 1.54 |
| 71a | -5.5365 | 83a | 0.9919 | 1.09 |
60 singlet∆E (eV): 6.58Osc. strength : 6.20E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -10.4421 | 72a | -3.9207 | 35.55 |
| 54a | -10.1608 | 72a | -3.9207 | 24.28 |
| 54a | -10.1608 | 73a | -2.7549 | 1.18 |
| 56a | -9.8465 | 72a | -3.9207 | 1.17 |
| 56a | -9.8465 | 73a | -2.7549 | 1.56 |
| 58a | -9.3339 | 73a | -2.7549 | 21.94 |
| 66a | -7.1478 | 77a | -0.2515 | 2.62 |
| 71a | -5.5365 | 83a | 0.9919 | 1.59 |
61 singlet∆E (eV): 6.64Osc. strength : 9.04E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -10.6634 | 72a | -3.9207 | 4.55 |
| 52a | -10.5142 | 72a | -3.9207 | 87.02 |
| 58a | -9.3339 | 73a | -2.7549 | 1.58 |
| 59a | -9.0460 | 73a | -2.7549 | 2.27 |
62 singlet∆E (eV): 6.68Osc. strength : 3.51E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -9.3339 | 73a | -2.7549 | 2.73 |
| 59a | -9.0460 | 73a | -2.7549 | 1.87 |
| 64a | -8.2183 | 74a | -1.5674 | 84.45 |
| 64a | -8.2183 | 75a | -1.4640 | 1.11 |
| 70a | -6.3025 | 79a | 0.4200 | 2.29 |
63 singlet∆E (eV): 6.70Osc. strength : 1.66E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 52a | -10.5142 | 72a | -3.9207 | 4.16 |
| 58a | -9.3339 | 73a | -2.7549 | 19.9 |
| 59a | -9.0460 | 73a | -2.7549 | 27.7 |
| 61a | -8.7727 | 73a | -2.7549 | 1.65 |
| 64a | -8.2183 | 74a | -1.5674 | 6.1 |
| 64a | -8.2183 | 75a | -1.4640 | 1.76 |
| 65a | -7.8495 | 76a | -1.1801 | 3.74 |
| 66a | -7.1478 | 73a | -2.7549 | 1.04 |
| 66a | -7.1478 | 76a | -1.1801 | 2.6 |
| 66a | -7.1478 | 77a | -0.2515 | 7.64 |
64 singlet∆E (eV): 6.72Osc. strength : 4.90E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.4705 | 73a | -2.7549 | 2.72 |
| 64a | -8.2183 | 74a | -1.5674 | 3.77 |
| 69a | -6.5772 | 75a | -1.4640 | 2.25 |
| 70a | -6.3025 | 79a | 0.4200 | 86.54 |
65 singlet∆E (eV): 6.75Osc. strength : 8.05E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -10.6634 | 72a | -3.9207 | 1.22 |
| 57a | -9.4705 | 73a | -2.7549 | 73.71 |
| 69a | -6.5772 | 78a | 0.1799 | 17.12 |
| 70a | -6.3025 | 79a | 0.4200 | 1.69 |
66 singlet∆E (eV): 6.75Osc. strength : 3.74E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -9.4705 | 73a | -2.7549 | 18.31 |
| 64a | -8.2183 | 75a | -1.4640 | 2.19 |
| 69a | -6.5772 | 78a | 0.1799 | 71.68 |
67 singlet∆E (eV): 6.81Osc. strength : 1.63E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -10.6634 | 72a | -3.9207 | 11.69 |
| 63a | -8.3708 | 74a | -1.5674 | 4.06 |
| 64a | -8.2183 | 75a | -1.4640 | 71.03 |
| 69a | -6.5772 | 78a | 0.1799 | 4.56 |
68 singlet∆E (eV): 6.83Osc. strength : 1.16E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -10.6634 | 72a | -3.9207 | 23.91 |
| 52a | -10.5142 | 72a | -3.9207 | 1.2 |
| 57a | -9.4705 | 73a | -2.7549 | 1.96 |
| 63a | -8.3708 | 74a | -1.5674 | 3.25 |
| 64a | -8.2183 | 74a | -1.5674 | 1.17 |
| 64a | -8.2183 | 75a | -1.4640 | 8.5 |
| 66a | -7.1478 | 77a | -0.2515 | 1.86 |
| 68a | -6.6841 | 78a | 0.1799 | 13.57 |
| 69a | -6.5772 | 75a | -1.4640 | 1.03 |
| 70a | -6.3025 | 79a | 0.4200 | 1.07 |
69 singlet∆E (eV): 6.84Osc. strength : 7.11E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -10.6634 | 72a | -3.9207 | 47.67 |
| 52a | -10.5142 | 72a | -3.9207 | 2.38 |
| 62a | -8.5610 | 74a | -1.5674 | 1.33 |
| 63a | -8.3708 | 74a | -1.5674 | 19.33 |
| 64a | -8.2183 | 75a | -1.4640 | 1.81 |
| 67a | -7.1412 | 77a | -0.2515 | 2.2 |
| 71a | -5.5365 | 84a | 1.2884 | 16.45 |
70 singlet∆E (eV): 6.87Osc. strength : 1.91E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -10.6634 | 72a | -3.9207 | 3.2 |
| 63a | -8.3708 | 74a | -1.5674 | 11.83 |
| 64a | -8.2183 | 75a | -1.4640 | 4.68 |
| 65a | -7.8495 | 76a | -1.1801 | 4.52 |
| 68a | -6.6841 | 78a | 0.1799 | 70.45 |
71 singlet∆E (eV): 6.89Osc. strength : 3.59E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 73a | -2.7549 | 1.49 |
| 63a | -8.3708 | 74a | -1.5674 | 51.4 |
| 64a | -8.2183 | 76a | -1.1801 | 2.92 |
| 68a | -6.6841 | 78a | 0.1799 | 7.54 |
| 70a | -6.3025 | 80a | 0.6019 | 4.64 |
| 71a | -5.5365 | 84a | 1.2884 | 20.7 |
| 71a | -5.5365 | 85a | 1.5157 | 1.32 |
72 singlet∆E (eV): 6.91Osc. strength : 2.96E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -8.3708 | 74a | -1.5674 | 1.08 |
| 65a | -7.8495 | 76a | -1.1801 | 3.2 |
| 70a | -6.3025 | 80a | 0.6019 | 83.26 |
| 71a | -5.5365 | 84a | 1.2884 | 4.52 |
73 singlet∆E (eV): 6.94Osc. strength : 3.56E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -8.5610 | 74a | -1.5674 | 4.37 |
| 62a | -8.5610 | 75a | -1.4640 | 1.06 |
| 63a | -8.3708 | 75a | -1.4640 | 78.38 |
| 69a | -6.5772 | 74a | -1.5674 | 1.48 |
| 69a | -6.5772 | 79a | 0.4200 | 5.18 |
74 singlet∆E (eV): 6.96Osc. strength : 6.85E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 51a | -10.6634 | 72a | -3.9207 | 1.54 |
| 66a | -7.1478 | 77a | -0.2515 | 6.35 |
| 67a | -7.1412 | 77a | -0.2515 | 85.84 |
| 71a | -5.5365 | 84a | 1.2884 | 1.12 |
75 singlet∆E (eV): 6.97Osc. strength : 1.10E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -8.3708 | 75a | -1.4640 | 10.61 |
| 68a | -6.6841 | 75a | -1.4640 | 2.89 |
| 69a | -6.5772 | 74a | -1.5674 | 3.87 |
| 69a | -6.5772 | 78a | 0.1799 | 1.08 |
| 69a | -6.5772 | 79a | 0.4200 | 68.61 |
| 70a | -6.3025 | 75a | -1.4640 | 2.21 |
76 singlet∆E (eV): 6.99Osc. strength : 1.01E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.9029 | 72a | -3.9207 | 24.76 |
| 56a | -9.8465 | 73a | -2.7549 | 1.74 |
| 59a | -9.0460 | 73a | -2.7549 | 1.73 |
| 62a | -8.5610 | 74a | -1.5674 | 4.67 |
| 63a | -8.3708 | 74a | -1.5674 | 1.32 |
| 63a | -8.3708 | 75a | -1.4640 | 1.04 |
| 64a | -8.2183 | 75a | -1.4640 | 1 |
| 65a | -7.8495 | 72a | -3.9207 | 1.14 |
| 65a | -7.8495 | 73a | -2.7549 | 2.25 |
| 65a | -7.8495 | 74a | -1.5674 | 1.15 |
Warning: Σc2i < 50 %
77 singlet∆E (eV): 7.00Osc. strength : 2.38E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -8.7727 | 74a | -1.5674 | 4.12 |
| 62a | -8.5610 | 74a | -1.5674 | 31.3 |
| 63a | -8.3708 | 74a | -1.5674 | 1.68 |
| 63a | -8.3708 | 75a | -1.4640 | 3.54 |
| 64a | -8.2183 | 76a | -1.1801 | 2.21 |
| 65a | -7.8495 | 76a | -1.1801 | 1.96 |
| 66a | -7.1478 | 77a | -0.2515 | 2.93 |
| 68a | -6.6841 | 74a | -1.5674 | 3.8 |
| 68a | -6.6841 | 78a | 0.1799 | 2.52 |
| 68a | -6.6841 | 79a | 0.4200 | 8.26 |
78 singlet∆E (eV): 7.03Osc. strength : 3.45E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.9029 | 72a | -3.9207 | 55.43 |
| 61a | -8.7727 | 74a | -1.5674 | 1.03 |
| 62a | -8.5610 | 74a | -1.5674 | 16.92 |
| 65a | -7.8495 | 76a | -1.1801 | 5.86 |
| 66a | -7.1478 | 77a | -0.2515 | 2.95 |
| 68a | -6.6841 | 79a | 0.4200 | 2 |
| 69a | -6.5772 | 75a | -1.4640 | 1.09 |
| 71a | -5.5365 | 85a | 1.5157 | 1.47 |
79 singlet∆E (eV): 7.06Osc. strength : 3.96E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.9029 | 72a | -3.9207 | 5.7 |
| 61a | -8.7727 | 74a | -1.5674 | 2.05 |
| 62a | -8.5610 | 74a | -1.5674 | 15.84 |
| 62a | -8.5610 | 75a | -1.4640 | 1.68 |
| 64a | -8.2183 | 76a | -1.1801 | 9.28 |
| 65a | -7.8495 | 76a | -1.1801 | 3.89 |
| 68a | -6.6841 | 79a | 0.4200 | 4.54 |
| 69a | -6.5772 | 75a | -1.4640 | 1.18 |
| 69a | -6.5772 | 79a | 0.4200 | 1.75 |
| 70a | -6.3025 | 81a | 0.8329 | 1.25 |
Warning: Σc2i < 50 %
80 singlet∆E (eV): 7.07Osc. strength : 5.30E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 50a | -10.9029 | 72a | -3.9207 | 6.88 |
| 61a | -8.7727 | 74a | -1.5674 | 1.63 |
| 62a | -8.5610 | 74a | -1.5674 | 14.05 |
| 62a | -8.5610 | 75a | -1.4640 | 1.7 |
| 64a | -8.2183 | 76a | -1.1801 | 3.5 |
| 65a | -7.8495 | 76a | -1.1801 | 2.86 |
| 66a | -7.1478 | 77a | -0.2515 | 2.74 |
| 68a | -6.6841 | 79a | 0.4200 | 23.22 |
| 69a | -6.5772 | 75a | -1.4640 | 1.82 |
| 69a | -6.5772 | 79a | 0.4200 | 1.54 |
81 singlet∆E (eV): 7.09Osc. strength : 2.15E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -11.0441 | 72a | -3.9207 | 1.45 |
| 56a | -9.8465 | 73a | -2.7549 | 7.24 |
| 61a | -8.7727 | 74a | -1.5674 | 3.49 |
| 61a | -8.7727 | 75a | -1.4640 | 1.04 |
| 62a | -8.5610 | 75a | -1.4640 | 8.28 |
| 63a | -8.3708 | 75a | -1.4640 | 1.14 |
| 63a | -8.3708 | 76a | -1.1801 | 1.07 |
| 64a | -8.2183 | 76a | -1.1801 | 3.11 |
| 66a | -7.1478 | 77a | -0.2515 | 5.1 |
| 68a | -6.6841 | 75a | -1.4640 | 2.43 |
Warning: Σc2i < 50 %
82 singlet∆E (eV): 7.10Osc. strength : 4.45E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.8837 | 73a | -2.7549 | 3.98 |
| 62a | -8.5610 | 76a | -1.1801 | 1.07 |
| 63a | -8.3708 | 76a | -1.1801 | 2.26 |
| 64a | -8.2183 | 76a | -1.1801 | 44.56 |
| 65a | -7.8495 | 76a | -1.1801 | 2.04 |
| 66a | -7.1478 | 77a | -0.2515 | 16.89 |
| 67a | -7.1412 | 77a | -0.2515 | 1.99 |
| 68a | -6.6841 | 79a | 0.4200 | 4.7 |
| 69a | -6.5772 | 79a | 0.4200 | 1.28 |
| 71a | -5.5365 | 84a | 1.2884 | 2.31 |
83 singlet∆E (eV): 7.12Osc. strength : 4.19E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.8465 | 73a | -2.7549 | 16.21 |
| 62a | -8.5610 | 75a | -1.4640 | 21.84 |
| 64a | -8.2183 | 76a | -1.1801 | 4.84 |
| 65a | -7.8495 | 76a | -1.1801 | 1.99 |
| 66a | -7.1478 | 77a | -0.2515 | 10.15 |
| 67a | -7.1412 | 77a | -0.2515 | 1.01 |
| 68a | -6.6841 | 79a | 0.4200 | 2 |
| 69a | -6.5772 | 74a | -1.5674 | 1.42 |
| 69a | -6.5772 | 79a | 0.4200 | 2.29 |
| 69a | -6.5772 | 80a | 0.6019 | 2.07 |
84 singlet∆E (eV): 7.14Osc. strength : 5.74E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -9.8837 | 73a | -2.7549 | 1.56 |
| 56a | -9.8465 | 73a | -2.7549 | 13.45 |
| 61a | -8.7727 | 74a | -1.5674 | 5.45 |
| 62a | -8.5610 | 74a | -1.5674 | 2.11 |
| 62a | -8.5610 | 75a | -1.4640 | 20.77 |
| 63a | -8.3708 | 76a | -1.1801 | 4.89 |
| 68a | -6.6841 | 79a | 0.4200 | 31.68 |
| 69a | -6.5772 | 75a | -1.4640 | 2.35 |
| 69a | -6.5772 | 80a | 0.6019 | 3.07 |
85 singlet∆E (eV): 7.15Osc. strength : 1.81E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -9.8465 | 73a | -2.7549 | 8.53 |
| 61a | -8.7727 | 74a | -1.5674 | 2.18 |
| 65a | -7.8495 | 76a | -1.1801 | 1.57 |
| 68a | -6.6841 | 79a | 0.4200 | 3.2 |
| 70a | -6.3025 | 81a | 0.8329 | 74.41 |
| 71a | -5.5365 | 85a | 1.5157 | 1.11 |
86 singlet∆E (eV): 7.17Osc. strength : 1.83E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -11.0441 | 72a | -3.9207 | 36.94 |
| 55a | -9.8837 | 73a | -2.7549 | 54.6 |
| 62a | -8.5610 | 75a | -1.4640 | 2.63 |
87 singlet∆E (eV): 7.19Osc. strength : 5.92E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -11.0441 | 72a | -3.9207 | 5.57 |
| 56a | -9.8465 | 73a | -2.7549 | 2.59 |
| 61a | -8.7727 | 74a | -1.5674 | 3.26 |
| 61a | -8.7727 | 75a | -1.4640 | 4.72 |
| 62a | -8.5610 | 75a | -1.4640 | 14.87 |
| 63a | -8.3708 | 76a | -1.1801 | 12.42 |
| 64a | -8.2183 | 76a | -1.1801 | 3.25 |
| 68a | -6.6841 | 79a | 0.4200 | 5.98 |
| 69a | -6.5772 | 74a | -1.5674 | 2.07 |
| 69a | -6.5772 | 75a | -1.4640 | 1.35 |
88 singlet∆E (eV): 7.20Osc. strength : 4.71E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -11.0441 | 72a | -3.9207 | 18.2 |
| 50a | -10.9029 | 72a | -3.9207 | 1.08 |
| 55a | -9.8837 | 73a | -2.7549 | 13.96 |
| 56a | -9.8465 | 73a | -2.7549 | 1.03 |
| 61a | -8.7727 | 74a | -1.5674 | 3.54 |
| 61a | -8.7727 | 75a | -1.4640 | 1.68 |
| 62a | -8.5610 | 75a | -1.4640 | 1.91 |
| 63a | -8.3708 | 76a | -1.1801 | 3.04 |
| 64a | -8.2183 | 76a | -1.1801 | 2.79 |
| 69a | -6.5772 | 80a | 0.6019 | 36.38 |
89 singlet∆E (eV): 7.20Osc. strength : 4.56E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -11.0441 | 72a | -3.9207 | 7.3 |
| 54a | -10.1608 | 73a | -2.7549 | 1.17 |
| 55a | -9.8837 | 73a | -2.7549 | 2.89 |
| 56a | -9.8465 | 73a | -2.7549 | 13.52 |
| 61a | -8.7727 | 75a | -1.4640 | 1.19 |
| 63a | -8.3708 | 76a | -1.1801 | 6.26 |
| 64a | -8.2183 | 76a | -1.1801 | 1.84 |
| 66a | -7.1478 | 77a | -0.2515 | 1.69 |
| 69a | -6.5772 | 80a | 0.6019 | 4.1 |
| 70a | -6.3025 | 82a | 0.8855 | 53.56 |
90 singlet∆E (eV): 7.22Osc. strength : 5.68E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 49a | -11.0441 | 72a | -3.9207 | 22.94 |
| 55a | -9.8837 | 73a | -2.7549 | 16.27 |
| 56a | -9.8465 | 73a | -2.7549 | 1.46 |
| 61a | -8.7727 | 74a | -1.5674 | 9.81 |
| 61a | -8.7727 | 75a | -1.4640 | 2.2 |
| 63a | -8.3708 | 76a | -1.1801 | 10.12 |
| 66a | -7.1478 | 77a | -0.2515 | 3.5 |
| 69a | -6.5772 | 74a | -1.5674 | 1.07 |
| 69a | -6.5772 | 80a | 0.6019 | 18.56 |
| 70a | -6.3025 | 82a | 0.8855 | 3.77 |
91 singlet∆E (eV): 7.24Osc. strength : 1.96E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.2089 | 72a | -3.9207 | 1.37 |
| 54a | -10.1608 | 73a | -2.7549 | 1.47 |
| 56a | -9.8465 | 73a | -2.7549 | 10.34 |
| 61a | -8.7727 | 75a | -1.4640 | 8.3 |
| 62a | -8.5610 | 75a | -1.4640 | 8.09 |
| 63a | -8.3708 | 76a | -1.1801 | 8.54 |
| 66a | -7.1478 | 77a | -0.2515 | 4.7 |
| 68a | -6.6841 | 75a | -1.4640 | 1.48 |
| 68a | -6.6841 | 79a | 0.4200 | 2.23 |
| 68a | -6.6841 | 80a | 0.6019 | 5.85 |
92 singlet∆E (eV): 7.28Osc. strength : 4.08E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.2089 | 72a | -3.9207 | 1.17 |
| 61a | -8.7727 | 74a | -1.5674 | 8.07 |
| 61a | -8.7727 | 75a | -1.4640 | 8.95 |
| 66a | -7.1478 | 76a | -1.1801 | 1.1 |
| 66a | -7.1478 | 77a | -0.2515 | 1.16 |
| 66a | -7.1478 | 78a | 0.1799 | 6.76 |
| 67a | -7.1412 | 78a | 0.1799 | 1.09 |
| 68a | -6.6841 | 80a | 0.6019 | 32 |
| 69a | -6.5772 | 74a | -1.5674 | 1.69 |
| 69a | -6.5772 | 80a | 0.6019 | 1.79 |
93 singlet∆E (eV): 7.29Osc. strength : 1.41E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.2089 | 72a | -3.9207 | 1.52 |
| 54a | -10.1608 | 73a | -2.7549 | 1.24 |
| 56a | -9.8465 | 73a | -2.7549 | 1.33 |
| 61a | -8.7727 | 74a | -1.5674 | 9.86 |
| 61a | -8.7727 | 75a | -1.4640 | 1.86 |
| 62a | -8.5610 | 74a | -1.5674 | 1.33 |
| 62a | -8.5610 | 75a | -1.4640 | 5.52 |
| 62a | -8.5610 | 76a | -1.1801 | 15.45 |
| 63a | -8.3708 | 76a | -1.1801 | 35.47 |
| 64a | -8.2183 | 76a | -1.1801 | 3.06 |
94 singlet∆E (eV): 7.31Osc. strength : 2.05E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.2089 | 72a | -3.9207 | 2.22 |
| 61a | -8.7727 | 74a | -1.5674 | 5.63 |
| 66a | -7.1478 | 78a | 0.1799 | 11.93 |
| 67a | -7.1412 | 78a | 0.1799 | 2.22 |
| 68a | -6.6841 | 80a | 0.6019 | 35.08 |
| 69a | -6.5772 | 82a | 0.8855 | 1.35 |
| 70a | -6.3025 | 83a | 0.9919 | 23.25 |
| 71a | -5.5365 | 86a | 1.7854 | 4.11 |
95 singlet∆E (eV): 7.32Osc. strength : 6.23E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -9.0460 | 74a | -1.5674 | 1.28 |
| 60a | -8.8954 | 74a | -1.5674 | 6.84 |
| 61a | -8.7727 | 74a | -1.5674 | 23.48 |
| 61a | -8.7727 | 75a | -1.4640 | 1.56 |
| 62a | -8.5610 | 76a | -1.1801 | 2.34 |
| 64a | -8.2183 | 76a | -1.1801 | 1.04 |
| 66a | -7.1478 | 78a | 0.1799 | 4.42 |
| 68a | -6.6841 | 74a | -1.5674 | 1.01 |
| 68a | -6.6841 | 80a | 0.6019 | 18.78 |
| 69a | -6.5772 | 75a | -1.4640 | 2.49 |
96 singlet∆E (eV): 7.33Osc. strength : 9.55E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.2089 | 72a | -3.9207 | 5.1 |
| 60a | -8.8954 | 74a | -1.5674 | 2.51 |
| 66a | -7.1478 | 78a | 0.1799 | 19.01 |
| 67a | -7.1412 | 78a | 0.1799 | 59.16 |
| 70a | -6.3025 | 83a | 0.9919 | 5.04 |
| 71a | -5.5365 | 86a | 1.7854 | 1.3 |
97 singlet∆E (eV): 7.34Osc. strength : 5.35E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 47a | -11.2835 | 72a | -3.9207 | 1.8 |
| 48a | -11.2089 | 72a | -3.9207 | 27 |
| 60a | -8.8954 | 74a | -1.5674 | 9.92 |
| 66a | -7.1478 | 78a | 0.1799 | 1.01 |
| 67a | -7.1412 | 78a | 0.1799 | 28 |
| 70a | -6.3025 | 83a | 0.9919 | 20.6 |
| 71a | -5.5365 | 86a | 1.7854 | 1.55 |
98 singlet∆E (eV): 7.35Osc. strength : 3.01E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.2089 | 72a | -3.9207 | 6.46 |
| 62a | -8.5610 | 76a | -1.1801 | 2.5 |
| 66a | -7.1478 | 78a | 0.1799 | 1.05 |
| 71a | -5.5365 | 86a | 1.7854 | 56.83 |
| 71a | -5.5365 | 87a | 1.8240 | 27.78 |
99 singlet∆E (eV): 7.38Osc. strength : 2.86E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.2089 | 72a | -3.9207 | 4.09 |
| 60a | -8.8954 | 74a | -1.5674 | 5.07 |
| 61a | -8.7727 | 75a | -1.4640 | 9.85 |
| 62a | -8.5610 | 76a | -1.1801 | 7.88 |
| 71a | -5.5365 | 86a | 1.7854 | 11.08 |
| 71a | -5.5365 | 87a | 1.8240 | 53.39 |
| 71a | -5.5365 | 88a | 1.9592 | 1.47 |
100 singlet∆E (eV): 7.39Osc. strength : 7.05E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 48a | -11.2089 | 72a | -3.9207 | 5.37 |
| 59a | -9.0460 | 74a | -1.5674 | 5.67 |
| 60a | -8.8954 | 74a | -1.5674 | 53.24 |
| 60a | -8.8954 | 75a | -1.4640 | 2.25 |
| 61a | -8.7727 | 74a | -1.5674 | 1.41 |
| 61a | -8.7727 | 75a | -1.4640 | 10.48 |
| 69a | -6.5772 | 81a | 0.8329 | 1.7 |
| 69a | -6.5772 | 82a | 0.8855 | 7.2 |
Final results
| Total Energy | -918.0357093 | Eh |
| Nuclear Repulsion | 1556.29117139 | Eh |
| Dispersion correction | -0.048113465 | Eh |
Report data
This HTML file
