GENERAL INFO
| Title: | /Testing_functionals_for_UV 1_M06_Open_UV_solv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321387 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C18H12O3 |
| Calculation type: | Single point |
| Method: | DFT ( M06 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.381903 |
| C1 | H22 | 1.082148 |
| C1 | C2 | 1.384444 |
| C2 | C3 | 1.386604 |
| C2 | H23 | 1.082158 |
| C3 | C4 | 1.380968 |
| C3 | H24 | 1.082290 |
| C4 | C5 | 1.395633 |
| C4 | H25 | 1.083276 |
| C5 | C7 | 1.457062 |
| C5 | C6 | 1.394786 |
| C6 | H26 | 1.083569 |
| C7 | H27 | 1.088045 |
| C7 | C8 | 1.342489 |
| C8 | C9 | 1.480326 |
| C8 | C11 | 1.458735 |
| C9 | O13 | 1.186693 |
| C9 | O10 | 1.374172 |
| O10 | C12 | 1.378781 |
| C11 | C15 | 1.351462 |
| C11 | C12 | 1.479690 |
| C12 | O14 | 1.189252 |
| C15 | C16 | 1.446052 |
| C15 | H28 | 1.085119 |
| C16 | C17 | 1.403442 |
| C16 | C21 | 1.400299 |
| C17 | C18 | 1.378395 |
| C17 | H29 | 1.084409 |
| C18 | C19 | 1.385364 |
| C18 | H30 | 1.082070 |
| C19 | H31 | 1.082432 |
| C19 | C20 | 1.386080 |
| C20 | C21 | 1.380452 |
| C20 | H32 | 1.082195 |
| C21 | H33 | 1.079038 |
Solvation input
| CPCM Dielectric | -0.01563898Eh |
Parameters: |
|
| Epsilon | 6.9700 |
| Refrac | 1.4070 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.53514200 | Eh |
| Nuclear Repulsion | 1490.67073015 | Eh |
| Electronic Energy | -2409.20587215 | Eh |
| One Electron Energy | -4207.22527508 | Eh |
| Two Electron Energy | 1798.01940293 | Eh |
| Potential Energy | -1833.02124148 | Eh |
| Kinetic Energy | 914.48609948 | Eh |
| Virial Ratio | 2.00442767 | |
| Dispersion correction | -0.005596895 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.24039 | 11.36892 | -2.87147 |
| y | -11.59524 | 9.56692 | -2.02832 |
| z | 1.82573 | -1.41122 | 0.41451 |
| μ [Debye] | 8.99782 |
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 | -33.756023 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -33.639842 | 3.16 | 25499 | 392.181 | 5.57E-01 | 1.55 | -2.16 | 3.09E-01 | 2.68 |
| 2 | singlet | -33.608947 | 4.00 | 32279 | 309.800 | 5.80E-02 | -7.54E-01 | 1.51E-01 | 2.12E-02 | 7.69E-01 |
| 3 | singlet | -33.607830 | 4.03 | 32524 | 307.464 | 1.83E-02 | 3.71E-01 | 2.17E-01 | -6.38E-03 | 4.30E-01 |
| 4 | singlet | -33.607072 | 4.05 | 32691 | 305.899 | 5.34E-02 | 4.53E-01 | -5.37E-01 | -2.06E-01 | 7.33E-01 |
| 5 | singlet | -33.597924 | 4.30 | 34699 | 288.199 | 7.22E-01 | -1.60 | -2.05 | 2.47E-01 | 2.61 |
| 6 | singlet | -33.589454 | 4.53 | 36558 | 273.544 | 5.98E-02 | 4.64E-01 | 5.65E-01 | -6.09E-02 | 7.34E-01 |
| 7 | singlet | -33.579867 | 4.79 | 38662 | 258.657 | 8.87E-03 | 1.94E-01 | -1.93E-01 | -9.74E-03 | 2.74E-01 |
| 8 | singlet | -33.574522 | 4.94 | 39835 | 251.040 | 1.51E-02 | 2.80E-01 | -2.14E-01 | -2.22E-02 | 3.53E-01 |
| 9 | singlet | -33.570437 | 5.05 | 40731 | 245.515 | 1.01E-02 | -2.68E-01 | 6.67E-02 | -7.50E-02 | 2.86E-01 |
| 10 | singlet | -33.569447 | 5.08 | 40949 | 244.211 | 7.97E-03 | -1.00E-01 | -2.32E-01 | 1.61E-02 | 2.53E-01 |
| 11 | singlet | -33.565223 | 5.19 | 41876 | 238.805 | 6.29E-03 | -1.88E-01 | -1.15E-01 | -2.18E-02 | 2.22E-01 |
| 12 | singlet | -33.561833 | 5.28 | 42620 | 234.636 | 8.94E-02 | -4.99E-01 | 5.71E-01 | 3.38E-01 | 8.31E-01 |
| 13 | singlet | -33.560967 | 5.31 | 42810 | 233.595 | 3.18E-02 | -4.53E-01 | -1.72E-01 | -9.91E-02 | 4.95E-01 |
| 14 | singlet | -33.558882 | 5.36 | 43267 | 231.124 | 7.23E-02 | -6.22E-01 | -3.37E-01 | 2.20E-01 | 7.41E-01 |
| 15 | singlet | -33.551808 | 5.56 | 44820 | 223.118 | 6.32E-02 | -9.20E-02 | -6.75E-01 | 1.61E-02 | 6.81E-01 |
| 16 | singlet | -33.548153 | 5.66 | 45622 | 219.194 | 3.05E-03 | -1.37E-01 | -5.53E-02 | -6.40E-03 | 1.48E-01 |
| 17 | singlet | -33.544396 | 5.76 | 46447 | 215.303 | 5.41E-04 | 4.85E-02 | 1.09E-03 | 3.83E-02 | 6.19E-02 |
| 18 | singlet | -33.540757 | 5.86 | 47245 | 211.664 | 3.51E-03 | -4.00E-02 | 1.42E-01 | -5.13E-02 | 1.56E-01 |
| 19 | singlet | -33.535940 | 5.99 | 48303 | 207.031 | 3.28E-03 | -7.97E-02 | -8.15E-02 | -9.69E-02 | 1.49E-01 |
| 20 | singlet | -33.534798 | 6.02 | 48553 | 205.962 | 2.73E-02 | 4.08E-01 | 1.13E-01 | -7.39E-02 | 4.30E-01 |
| 21 | singlet | -33.531120 | 6.12 | 49360 | 202.594 | 1.84E-02 | -6.05E-02 | -3.33E-01 | 8.91E-02 | 3.50E-01 |
| 22 | singlet | -33.528987 | 6.18 | 49828 | 200.691 | 3.78E-02 | 3.46E-01 | 3.59E-01 | -2.75E-02 | 4.99E-01 |
| 23 | singlet | -33.528042 | 6.20 | 50036 | 199.858 | 1.37E-01 | 8.46E-01 | 4.31E-01 | -6.87E-02 | 9.52E-01 |
| 24 | singlet | -33.526105 | 6.26 | 50461 | 198.175 | 2.64E-02 | -3.16E-01 | 2.68E-01 | 1.62E-02 | 4.15E-01 |
| 25 | singlet | -33.524786 | 6.29 | 50751 | 197.044 | 1.61E-02 | 2.25E-01 | 2.04E-01 | -1.09E-01 | 3.23E-01 |
| 26 | singlet | -33.521834 | 6.37 | 51398 | 194.561 | 1.33E-01 | -9.22E-01 | 5.43E-02 | -5.71E-02 | 9.25E-01 |
| 27 | singlet | -33.519073 | 6.45 | 52004 | 192.294 | 4.19E-01 | -4.93E-01 | -1.55 | 6.24E-02 | 1.62 |
| 28 | singlet | -33.517203 | 6.50 | 52415 | 190.788 | 2.08E-02 | 1.60E-01 | 3.18E-01 | -6.24E-02 | 3.61E-01 |
| 29 | singlet | -33.515071 | 6.56 | 52883 | 189.100 | 9.46E-03 | 2.10E-01 | -8.90E-02 | -8.14E-02 | 2.42E-01 |
| 30 | singlet | -33.510598 | 6.68 | 53864 | 185.653 | 2.45E-01 | 8.14E-01 | -8.97E-01 | -1.85E-01 | 1.22 |
| 31 | singlet | -33.506786 | 6.78 | 54701 | 182.814 | 9.16E-03 | 3.19E-02 | 1.70E-01 | 1.58E-01 | 2.34E-01 |
| 32 | singlet | -33.505202 | 6.83 | 55049 | 181.660 | 1.59E-01 | 8.49E-01 | 3.14E-01 | -3.66E-01 | 9.77E-01 |
| 33 | singlet | -33.502405 | 6.90 | 55662 | 179.656 | 1.20E-02 | -4.13E-02 | 5.53E-02 | -2.58E-01 | 2.67E-01 |
| 34 | singlet | -33.501881 | 6.92 | 55778 | 179.285 | 1.82E-01 | -7.00E-01 | 4.95E-01 | 5.81E-01 | 1.03 |
| 35 | singlet | -33.500291 | 6.96 | 56126 | 178.171 | 3.65E-02 | -3.35E-01 | 1.43E-01 | -2.84E-01 | 4.62E-01 |
| 36 | singlet | -33.499669 | 6.98 | 56263 | 177.738 | 2.64E-02 | -3.83E-01 | 8.69E-02 | -1.29E-02 | 3.93E-01 |
| 37 | singlet | -33.498333 | 7.01 | 56556 | 176.817 | 7.07E-02 | 6.08E-01 | -1.24E-01 | 1.62E-01 | 6.41E-01 |
| 38 | singlet | -33.497301 | 7.04 | 56783 | 176.112 | 5.54E-02 | 4.46E-01 | 3.24E-01 | 1.29E-01 | 5.66E-01 |
| 39 | singlet | -33.497058 | 7.05 | 56836 | 175.946 | 4.45E-02 | 3.47E-01 | 2.57E-01 | 2.65E-01 | 5.07E-01 |
| 40 | singlet | -33.496680 | 7.06 | 56919 | 175.690 | 1.09E-01 | 7.85E-01 | 6.86E-02 | -1.18E-01 | 7.97E-01 |
| 41 | singlet | -33.495266 | 7.10 | 57229 | 174.738 | 3.70E-03 | -5.46E-02 | 1.35E-01 | -8.19E-04 | 1.46E-01 |
| 42 | singlet | -33.493632 | 7.14 | 57588 | 173.649 | 1.20E-02 | 2.02E-01 | 1.06E-01 | -1.29E-01 | 2.62E-01 |
| 43 | singlet | -33.493140 | 7.15 | 57696 | 173.324 | 1.15E-01 | 7.94E-01 | 1.51E-01 | -7.72E-02 | 8.12E-01 |
| 44 | singlet | -33.490592 | 7.22 | 58255 | 171.660 | 1.34E-01 | -3.19E-01 | 6.49E-01 | 4.83E-01 | 8.70E-01 |
| 45 | singlet | -33.489445 | 7.25 | 58507 | 170.922 | 5.62E-02 | -5.08E-01 | 1.40E-01 | -1.96E-01 | 5.62E-01 |
| 46 | singlet | -33.487355 | 7.31 | 58966 | 169.592 | 3.87E-01 | -2.31E-01 | 1.42 | 2.84E-01 | 1.47 |
| 47 | singlet | -33.487205 | 7.31 | 58998 | 169.498 | 9.21E-02 | -1.32E-01 | 6.99E-01 | -8.10E-02 | 7.16E-01 |
| 48 | singlet | -33.486505 | 7.33 | 59152 | 169.058 | 4.49E-02 | -4.16E-01 | 2.52E-01 | -1.15E-01 | 5.00E-01 |
| 49 | singlet | -33.485337 | 7.37 | 59409 | 168.328 | 1.49E-01 | -1.88E-02 | 9.04E-01 | -9.97E-02 | 9.10E-01 |
| 50 | singlet | -33.483903 | 7.40 | 59723 | 167.441 | 1.67E-01 | -5.53E-01 | 3.57E-01 | 6.97E-01 | 9.59E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 3.16Osc. strength : 5.57E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 71a | -6.5430 | 72a | -2.6798 | 96.13 |
2 singlet∆E (eV): 4.00Osc. strength : 5.80E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -7.6490 | 72a | -2.6798 | 26.71 |
| 69a | -7.6350 | 72a | -2.6798 | 4.73 |
| 70a | -7.6043 | 72a | -2.6798 | 8.97 |
| 71a | -6.5430 | 73a | -1.7264 | 55.44 |
3 singlet∆E (eV): 4.03Osc. strength : 1.83E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -7.6490 | 72a | -2.6798 | 5.28 |
| 70a | -7.6043 | 72a | -2.6798 | 80.92 |
| 71a | -6.5430 | 73a | -1.7264 | 5.87 |
| 71a | -6.5430 | 74a | -0.5112 | 1.57 |
| 71a | -6.5430 | 75a | -0.4374 | 1.98 |
4 singlet∆E (eV): 4.05Osc. strength : 5.34E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -7.6490 | 72a | -2.6798 | 12.09 |
| 69a | -7.6350 | 72a | -2.6798 | 79.27 |
| 70a | -7.6043 | 72a | -2.6798 | 1.69 |
| 71a | -6.5430 | 74a | -0.5112 | 1.06 |
| 71a | -6.5430 | 75a | -0.4374 | 1.8 |
5 singlet∆E (eV): 4.30Osc. strength : 7.22E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 67a | -8.4542 | 72a | -2.6798 | 5.07 |
| 68a | -7.6490 | 72a | -2.6798 | 45.05 |
| 69a | -7.6350 | 72a | -2.6798 | 8.05 |
| 71a | -6.5430 | 73a | -1.7264 | 34.08 |
| 71a | -6.5430 | 76a | -0.1554 | 1.23 |
6 singlet∆E (eV): 4.53Osc. strength : 5.98E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.9603 | 72a | -2.6798 | 3.21 |
| 65a | -8.9603 | 73a | -1.7264 | 2.9 |
| 66a | -8.6506 | 72a | -2.6798 | 6.54 |
| 67a | -8.4542 | 72a | -2.6798 | 72.37 |
| 67a | -8.4542 | 73a | -1.7264 | 4.13 |
| 68a | -7.6490 | 72a | -2.6798 | 3.86 |
| 69a | -7.6350 | 72a | -2.6798 | 1.75 |
7 singlet∆E (eV): 4.79Osc. strength : 8.87E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.9603 | 72a | -2.6798 | 38.59 |
| 65a | -8.9603 | 73a | -1.7264 | 2.24 |
| 66a | -8.6506 | 72a | -2.6798 | 2.7 |
| 67a | -8.4542 | 72a | -2.6798 | 10.14 |
| 67a | -8.4542 | 73a | -1.7264 | 27.94 |
| 67a | -8.4542 | 76a | -0.1554 | 1.43 |
| 68a | -7.6490 | 73a | -1.7264 | 6.31 |
| 69a | -7.6350 | 73a | -1.7264 | 5.69 |
8 singlet∆E (eV): 4.94Osc. strength : 1.51E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -7.6490 | 72a | -2.6798 | 1.59 |
| 68a | -7.6490 | 73a | -1.7264 | 11.55 |
| 68a | -7.6490 | 74a | -0.5112 | 2.04 |
| 69a | -7.6350 | 72a | -2.6798 | 2.14 |
| 69a | -7.6350 | 73a | -1.7264 | 27.95 |
| 69a | -7.6350 | 76a | -0.1554 | 1.53 |
| 70a | -7.6043 | 73a | -1.7264 | 9.32 |
| 71a | -6.5430 | 74a | -0.5112 | 36.82 |
| 71a | -6.5430 | 75a | -0.4374 | 1.79 |
9 singlet∆E (eV): 5.05Osc. strength : 1.01E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.9603 | 72a | -2.6798 | 20.11 |
| 66a | -8.6506 | 72a | -2.6798 | 1.24 |
| 68a | -7.6490 | 73a | -1.7264 | 43.35 |
| 69a | -7.6350 | 73a | -1.7264 | 25.83 |
| 70a | -7.6043 | 73a | -1.7264 | 3.08 |
10 singlet∆E (eV): 5.08Osc. strength : 7.97E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.9603 | 72a | -2.6798 | 1.03 |
| 68a | -7.6490 | 73a | -1.7264 | 8.92 |
| 69a | -7.6350 | 73a | -1.7264 | 2.21 |
| 70a | -7.6043 | 72a | -2.6798 | 4.74 |
| 70a | -7.6043 | 73a | -1.7264 | 53.44 |
| 70a | -7.6043 | 77a | 0.1426 | 1.04 |
| 71a | -6.5430 | 74a | -0.5112 | 3.23 |
| 71a | -6.5430 | 75a | -0.4374 | 20.96 |
11 singlet∆E (eV): 5.19Osc. strength : 6.29E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -8.6506 | 72a | -2.6798 | 71.51 |
| 67a | -8.4542 | 72a | -2.6798 | 2.96 |
| 67a | -8.4542 | 73a | -1.7264 | 6.57 |
| 71a | -6.5430 | 76a | -0.1554 | 1.29 |
| 71a | -6.5430 | 77a | 0.1426 | 8.59 |
12 singlet∆E (eV): 5.28Osc. strength : 8.94E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -8.6506 | 72a | -2.6798 | 2.03 |
| 68a | -7.6490 | 73a | -1.7264 | 17.12 |
| 69a | -7.6350 | 73a | -1.7264 | 22.5 |
| 69a | -7.6350 | 76a | -0.1554 | 1.4 |
| 70a | -7.6043 | 73a | -1.7264 | 3.26 |
| 71a | -6.5430 | 74a | -0.5112 | 44.7 |
| 71a | -6.5430 | 75a | -0.4374 | 2.36 |
13 singlet∆E (eV): 5.31Osc. strength : 3.18E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.9603 | 72a | -2.6798 | 30.15 |
| 65a | -8.9603 | 73a | -1.7264 | 1.56 |
| 66a | -8.6506 | 72a | -2.6798 | 1.54 |
| 66a | -8.6506 | 73a | -1.7264 | 2.2 |
| 67a | -8.4542 | 73a | -1.7264 | 44.31 |
| 67a | -8.4542 | 76a | -0.1554 | 1.67 |
| 68a | -7.6490 | 73a | -1.7264 | 4.39 |
| 69a | -7.6350 | 73a | -1.7264 | 6.49 |
| 71a | -6.5430 | 74a | -0.5112 | 2.33 |
14 singlet∆E (eV): 5.36Osc. strength : 7.23E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -7.6490 | 73a | -1.7264 | 2.06 |
| 69a | -7.6350 | 73a | -1.7264 | 1.8 |
| 70a | -7.6043 | 73a | -1.7264 | 26.29 |
| 70a | -7.6043 | 76a | -0.1554 | 1.91 |
| 70a | -7.6043 | 77a | 0.1426 | 2.97 |
| 71a | -6.5430 | 74a | -0.5112 | 1.44 |
| 71a | -6.5430 | 75a | -0.4374 | 59.28 |
15 singlet∆E (eV): 5.56Osc. strength : 6.32E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -8.6506 | 72a | -2.6798 | 1.18 |
| 66a | -8.6506 | 73a | -1.7264 | 1.38 |
| 68a | -7.6490 | 74a | -0.5112 | 1.45 |
| 69a | -7.6350 | 74a | -0.5112 | 2.83 |
| 70a | -7.6043 | 75a | -0.4374 | 1.17 |
| 71a | -6.5430 | 76a | -0.1554 | 83.81 |
16 singlet∆E (eV): 5.66Osc. strength : 3.05E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 65a | -8.9603 | 73a | -1.7264 | 75.42 |
| 65a | -8.9603 | 76a | -0.1554 | 2.73 |
| 66a | -8.6506 | 73a | -1.7264 | 9.18 |
| 67a | -8.4542 | 72a | -2.6798 | 5.25 |
17 singlet∆E (eV): 5.76Osc. strength : 5.41E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 63a | -9.7669 | 72a | -2.6798 | 23.94 |
| 63a | -9.7669 | 73a | -1.7264 | 1.55 |
| 64a | -9.7149 | 72a | -2.6798 | 65.16 |
| 64a | -9.7149 | 73a | -1.7264 | 3.31 |
18 singlet∆E (eV): 5.86Osc. strength : 3.51E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.8785 | 72a | -2.6798 | 1.44 |
| 63a | -9.7669 | 72a | -2.6798 | 2.94 |
| 66a | -8.6506 | 72a | -2.6798 | 4.31 |
| 69a | -7.6350 | 74a | -0.5112 | 1.27 |
| 69a | -7.6350 | 75a | -0.4374 | 2.07 |
| 70a | -7.6043 | 74a | -0.5112 | 2.39 |
| 70a | -7.6043 | 75a | -0.4374 | 5.53 |
| 71a | -6.5430 | 77a | 0.1426 | 72.19 |
19 singlet∆E (eV): 5.99Osc. strength : 3.28E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -10.0548 | 72a | -2.6798 | 1.31 |
| 62a | -9.8785 | 72a | -2.6798 | 1.66 |
| 63a | -9.7669 | 72a | -2.6798 | 1.41 |
| 65a | -8.9603 | 73a | -1.7264 | 1.5 |
| 66a | -8.6506 | 73a | -1.7264 | 9.73 |
| 66a | -8.6506 | 74a | -0.5112 | 2.99 |
| 67a | -8.4542 | 73a | -1.7264 | 1.06 |
| 68a | -7.6490 | 74a | -0.5112 | 34.14 |
| 68a | -7.6490 | 76a | -0.1554 | 3.71 |
| 68a | -7.6490 | 77a | 0.1426 | 2.18 |
20 singlet∆E (eV): 6.02Osc. strength : 2.73E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -10.0548 | 72a | -2.6798 | 1.95 |
| 62a | -9.8785 | 72a | -2.6798 | 19.36 |
| 62a | -9.8785 | 73a | -1.7264 | 2.06 |
| 63a | -9.7669 | 72a | -2.6798 | 4.46 |
| 65a | -8.9603 | 73a | -1.7264 | 2.88 |
| 66a | -8.6506 | 73a | -1.7264 | 43.26 |
| 67a | -8.4542 | 73a | -1.7264 | 2.73 |
| 68a | -7.6490 | 74a | -0.5112 | 3.37 |
| 68a | -7.6490 | 76a | -0.1554 | 1.47 |
| 69a | -7.6350 | 74a | -0.5112 | 7.19 |
21 singlet∆E (eV): 6.12Osc. strength : 1.84E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.1233 | 72a | -2.6798 | 2.15 |
| 62a | -9.8785 | 72a | -2.6798 | 54.77 |
| 62a | -9.8785 | 73a | -1.7264 | 3.32 |
| 63a | -9.7669 | 72a | -2.6798 | 10.42 |
| 64a | -9.7149 | 72a | -2.6798 | 6.63 |
| 65a | -8.9603 | 73a | -1.7264 | 1.19 |
| 66a | -8.6506 | 73a | -1.7264 | 8.14 |
| 67a | -8.4542 | 73a | -1.7264 | 1.41 |
| 69a | -7.6350 | 74a | -0.5112 | 1.21 |
| 69a | -7.6350 | 75a | -0.4374 | 1.14 |
22 singlet∆E (eV): 6.18Osc. strength : 3.78E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 62a | -9.8785 | 72a | -2.6798 | 2.64 |
| 63a | -9.7669 | 72a | -2.6798 | 7.57 |
| 64a | -9.7149 | 72a | -2.6798 | 2.35 |
| 66a | -8.6506 | 73a | -1.7264 | 1.18 |
| 66a | -8.6506 | 75a | -0.4374 | 3.38 |
| 68a | -7.6490 | 75a | -0.4374 | 22.71 |
| 68a | -7.6490 | 77a | 0.1426 | 1.24 |
| 69a | -7.6350 | 74a | -0.5112 | 7.26 |
| 69a | -7.6350 | 75a | -0.4374 | 14.5 |
| 70a | -7.6043 | 74a | -0.5112 | 2.25 |
23 singlet∆E (eV): 6.20Osc. strength : 1.37E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -10.0548 | 72a | -2.6798 | 1.14 |
| 62a | -9.8785 | 72a | -2.6798 | 5.42 |
| 63a | -9.7669 | 72a | -2.6798 | 38.52 |
| 64a | -9.7149 | 72a | -2.6798 | 16.15 |
| 66a | -8.6506 | 73a | -1.7264 | 5.26 |
| 68a | -7.6490 | 74a | -0.5112 | 2.33 |
| 68a | -7.6490 | 75a | -0.4374 | 6.78 |
| 68a | -7.6490 | 76a | -0.1554 | 1.21 |
| 69a | -7.6350 | 74a | -0.5112 | 1.97 |
| 69a | -7.6350 | 75a | -0.4374 | 3.17 |
24 singlet∆E (eV): 6.26Osc. strength : 2.64E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.1233 | 72a | -2.6798 | 62.36 |
| 60a | -10.1233 | 73a | -1.7264 | 4.86 |
| 61a | -10.0548 | 72a | -2.6798 | 16.75 |
| 61a | -10.0548 | 73a | -1.7264 | 1.98 |
| 62a | -9.8785 | 72a | -2.6798 | 2.14 |
| 66a | -8.6506 | 73a | -1.7264 | 1.68 |
| 69a | -7.6350 | 76a | -0.1554 | 1.25 |
25 singlet∆E (eV): 6.29Osc. strength : 1.61E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.2374 | 72a | -2.6798 | 81.44 |
| 59a | -10.2374 | 73a | -1.7264 | 4.62 |
| 61a | -10.0548 | 72a | -2.6798 | 5.13 |
| 66a | -8.6506 | 73a | -1.7264 | 1.77 |
26 singlet∆E (eV): 6.37Osc. strength : 1.33E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -10.0548 | 72a | -2.6798 | 1.63 |
| 62a | -9.8785 | 72a | -2.6798 | 1.31 |
| 66a | -8.6506 | 73a | -1.7264 | 3.36 |
| 68a | -7.6490 | 74a | -0.5112 | 4.68 |
| 68a | -7.6490 | 75a | -0.4374 | 1.85 |
| 68a | -7.6490 | 76a | -0.1554 | 23.29 |
| 69a | -7.6350 | 74a | -0.5112 | 18.21 |
| 69a | -7.6350 | 76a | -0.1554 | 11.98 |
| 70a | -7.6043 | 74a | -0.5112 | 14.46 |
| 70a | -7.6043 | 75a | -0.4374 | 2.47 |
27 singlet∆E (eV): 6.45Osc. strength : 4.19E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.2374 | 72a | -2.6798 | 5.03 |
| 60a | -10.1233 | 72a | -2.6798 | 7.73 |
| 61a | -10.0548 | 72a | -2.6798 | 37.29 |
| 68a | -7.6490 | 74a | -0.5112 | 4.42 |
| 68a | -7.6490 | 75a | -0.4374 | 1.57 |
| 68a | -7.6490 | 77a | 0.1426 | 2.17 |
| 69a | -7.6350 | 74a | -0.5112 | 2.93 |
| 69a | -7.6350 | 76a | -0.1554 | 1.17 |
| 69a | -7.6350 | 77a | 0.1426 | 1.25 |
| 70a | -7.6043 | 74a | -0.5112 | 3.66 |
28 singlet∆E (eV): 6.50Osc. strength : 2.08E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -7.6490 | 74a | -0.5112 | 6.1 |
| 68a | -7.6490 | 76a | -0.1554 | 1.24 |
| 69a | -7.6350 | 74a | -0.5112 | 8.84 |
| 69a | -7.6350 | 75a | -0.4374 | 3.56 |
| 70a | -7.6043 | 74a | -0.5112 | 64.45 |
| 70a | -7.6043 | 75a | -0.4374 | 11.53 |
| 70a | -7.6043 | 76a | -0.1554 | 1.28 |
| 70a | -7.6043 | 77a | 0.1426 | 1.06 |
29 singlet∆E (eV): 6.56Osc. strength : 9.46E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 68a | -7.6490 | 75a | -0.4374 | 29.7 |
| 69a | -7.6350 | 74a | -0.5112 | 3.8 |
| 69a | -7.6350 | 75a | -0.4374 | 49.66 |
| 70a | -7.6043 | 75a | -0.4374 | 13.3 |
30 singlet∆E (eV): 6.68Osc. strength : 2.45E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.1233 | 72a | -2.6798 | 10.08 |
| 61a | -10.0548 | 72a | -2.6798 | 19.79 |
| 63a | -9.7669 | 72a | -2.6798 | 1.78 |
| 66a | -8.6506 | 73a | -1.7264 | 1.92 |
| 66a | -8.6506 | 76a | -0.1554 | 1.45 |
| 68a | -7.6490 | 74a | -0.5112 | 3.95 |
| 68a | -7.6490 | 76a | -0.1554 | 2.29 |
| 68a | -7.6490 | 77a | 0.1426 | 17.88 |
| 69a | -7.6350 | 75a | -0.4374 | 2.61 |
| 69a | -7.6350 | 76a | -0.1554 | 1.34 |
31 singlet∆E (eV): 6.78Osc. strength : 9.16E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -10.0548 | 72a | -2.6798 | 1.38 |
| 68a | -7.6490 | 74a | -0.5112 | 1.94 |
| 68a | -7.6490 | 76a | -0.1554 | 2.16 |
| 68a | -7.6490 | 77a | 0.1426 | 1.81 |
| 69a | -7.6350 | 76a | -0.1554 | 2.18 |
| 70a | -7.6043 | 76a | -0.1554 | 1.45 |
| 71a | -6.5430 | 78a | 1.2736 | 73.85 |
| 71a | -6.5430 | 80a | 1.7381 | 3.27 |
| 71a | -6.5430 | 81a | 1.8392 | 2.26 |
| 71a | -6.5430 | 82a | 1.9023 | 1.24 |
32 singlet∆E (eV): 6.83Osc. strength : 1.59E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 66a | -8.6506 | 75a | -0.4374 | 3.52 |
| 67a | -8.4542 | 75a | -0.4374 | 5.92 |
| 68a | -7.6490 | 74a | -0.5112 | 2.94 |
| 68a | -7.6490 | 75a | -0.4374 | 16.38 |
| 69a | -7.6350 | 75a | -0.4374 | 7.28 |
| 69a | -7.6350 | 76a | -0.1554 | 3.63 |
| 70a | -7.6043 | 76a | -0.1554 | 49.93 |
| 71a | -6.5430 | 78a | 1.2736 | 1.55 |
33 singlet∆E (eV): 6.90Osc. strength : 1.20E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -11.8635 | 72a | -2.6798 | 1.16 |
| 55a | -11.5225 | 72a | -2.6798 | 1.36 |
| 56a | -11.3018 | 72a | -2.6798 | 4.54 |
| 58a | -10.7603 | 72a | -2.6798 | 53.34 |
| 61a | -10.0548 | 73a | -1.7264 | 2.02 |
| 63a | -9.7669 | 73a | -1.7264 | 2.74 |
| 68a | -7.6490 | 74a | -0.5112 | 3.13 |
| 69a | -7.6350 | 76a | -0.1554 | 10.13 |
| 71a | -6.5430 | 79a | 1.4395 | 2.09 |
| 71a | -6.5430 | 80a | 1.7381 | 1.31 |
34 singlet∆E (eV): 6.92Osc. strength : 1.82E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -10.7603 | 72a | -2.6798 | 4.52 |
| 61a | -10.0548 | 72a | -2.6798 | 1.36 |
| 66a | -8.6506 | 74a | -0.5112 | 9.41 |
| 68a | -7.6490 | 74a | -0.5112 | 5.82 |
| 68a | -7.6490 | 75a | -0.4374 | 1.87 |
| 68a | -7.6490 | 76a | -0.1554 | 31.53 |
| 68a | -7.6490 | 77a | 0.1426 | 8.01 |
| 69a | -7.6350 | 74a | -0.5112 | 12.87 |
| 69a | -7.6350 | 75a | -0.4374 | 2.74 |
| 69a | -7.6350 | 76a | -0.1554 | 9.2 |
35 singlet∆E (eV): 6.96Osc. strength : 3.65E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 56a | -11.3018 | 72a | -2.6798 | 1.51 |
| 58a | -10.7603 | 72a | -2.6798 | 4.74 |
| 61a | -10.0548 | 73a | -1.7264 | 4.56 |
| 65a | -8.9603 | 75a | -0.4374 | 1.21 |
| 66a | -8.6506 | 75a | -0.4374 | 1.07 |
| 67a | -8.4542 | 74a | -0.5112 | 1.37 |
| 67a | -8.4542 | 75a | -0.4374 | 6.98 |
| 67a | -8.4542 | 77a | 0.1426 | 1.41 |
| 68a | -7.6490 | 74a | -0.5112 | 3.09 |
| 68a | -7.6490 | 77a | 0.1426 | 3.43 |
Warning: Σc2i < 50 %
36 singlet∆E (eV): 6.98Osc. strength : 2.64E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -10.7603 | 72a | -2.6798 | 2.09 |
| 61a | -10.0548 | 73a | -1.7264 | 7.37 |
| 64a | -9.7149 | 75a | -0.4374 | 1.32 |
| 65a | -8.9603 | 75a | -0.4374 | 2.28 |
| 67a | -8.4542 | 75a | -0.4374 | 15.22 |
| 67a | -8.4542 | 76a | -0.1554 | 1.3 |
| 67a | -8.4542 | 77a | 0.1426 | 1.86 |
| 68a | -7.6490 | 75a | -0.4374 | 2.99 |
| 68a | -7.6490 | 76a | -0.1554 | 4.51 |
| 69a | -7.6350 | 77a | 0.1426 | 1.92 |
Warning: Σc2i < 50 %
37 singlet∆E (eV): 7.01Osc. strength : 7.07E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.5225 | 72a | -2.6798 | 1.6 |
| 58a | -10.7603 | 72a | -2.6798 | 1.68 |
| 60a | -10.1233 | 73a | -1.7264 | 6.16 |
| 61a | -10.0548 | 73a | -1.7264 | 14.55 |
| 63a | -9.7669 | 73a | -1.7264 | 1.46 |
| 64a | -9.7149 | 75a | -0.4374 | 1.03 |
| 65a | -8.9603 | 75a | -0.4374 | 1.42 |
| 66a | -8.6506 | 75a | -0.4374 | 1.72 |
| 67a | -8.4542 | 75a | -0.4374 | 6.93 |
| 67a | -8.4542 | 76a | -0.1554 | 5.05 |
Warning: Σc2i < 50 %
38 singlet∆E (eV): 7.04Osc. strength : 5.54E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -10.7603 | 72a | -2.6798 | 1.86 |
| 60a | -10.1233 | 73a | -1.7264 | 2.05 |
| 61a | -10.0548 | 73a | -1.7264 | 20.6 |
| 62a | -9.8785 | 73a | -1.7264 | 1.33 |
| 64a | -9.7149 | 73a | -1.7264 | 2.3 |
| 66a | -8.6506 | 74a | -0.5112 | 4.62 |
| 68a | -7.6490 | 74a | -0.5112 | 2.7 |
| 68a | -7.6490 | 76a | -0.1554 | 3.45 |
| 68a | -7.6490 | 77a | 0.1426 | 1.76 |
| 69a | -7.6350 | 77a | 0.1426 | 16.29 |
39 singlet∆E (eV): 7.05Osc. strength : 4.45E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 61a | -10.0548 | 73a | -1.7264 | 1.13 |
| 65a | -8.9603 | 75a | -0.4374 | 1.18 |
| 66a | -8.6506 | 74a | -0.5112 | 9.08 |
| 67a | -8.4542 | 75a | -0.4374 | 5.95 |
| 68a | -7.6490 | 74a | -0.5112 | 3.75 |
| 68a | -7.6490 | 75a | -0.4374 | 2.1 |
| 68a | -7.6490 | 76a | -0.1554 | 1.76 |
| 68a | -7.6490 | 77a | 0.1426 | 2.82 |
| 69a | -7.6350 | 77a | 0.1426 | 14.08 |
| 70a | -7.6043 | 77a | 0.1426 | 8.05 |
Warning: Σc2i < 50 %
40 singlet∆E (eV): 7.06Osc. strength : 1.09E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -10.2374 | 75a | -0.4374 | 1.19 |
| 61a | -10.0548 | 73a | -1.7264 | 2.67 |
| 62a | -9.8785 | 73a | -1.7264 | 1.27 |
| 63a | -9.7669 | 75a | -0.4374 | 2.58 |
| 64a | -9.7149 | 73a | -1.7264 | 6.45 |
| 64a | -9.7149 | 75a | -0.4374 | 3.26 |
| 65a | -8.9603 | 75a | -0.4374 | 4 |
| 66a | -8.6506 | 75a | -0.4374 | 16.56 |
| 67a | -8.4542 | 74a | -0.5112 | 6.09 |
| 67a | -8.4542 | 75a | -0.4374 | 13.91 |
41 singlet∆E (eV): 7.10Osc. strength : 3.70E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.5225 | 72a | -2.6798 | 2.44 |
| 56a | -11.3018 | 73a | -1.7264 | 3.42 |
| 58a | -10.7603 | 73a | -1.7264 | 1.61 |
| 60a | -10.1233 | 72a | -2.6798 | 2.6 |
| 60a | -10.1233 | 73a | -1.7264 | 5.78 |
| 62a | -9.8785 | 73a | -1.7264 | 1.63 |
| 63a | -9.7669 | 72a | -2.6798 | 1.24 |
| 63a | -9.7669 | 73a | -1.7264 | 12.71 |
| 64a | -9.7149 | 72a | -2.6798 | 1.37 |
| 64a | -9.7149 | 73a | -1.7264 | 49.89 |
42 singlet∆E (eV): 7.14Osc. strength : 1.20E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -10.7603 | 72a | -2.6798 | 1.88 |
| 61a | -10.0548 | 73a | -1.7264 | 1.02 |
| 62a | -9.8785 | 72a | -2.6798 | 4.42 |
| 62a | -9.8785 | 73a | -1.7264 | 54.87 |
| 62a | -9.8785 | 76a | -0.1554 | 2.64 |
| 63a | -9.7669 | 73a | -1.7264 | 7.96 |
| 67a | -8.4542 | 76a | -0.1554 | 9.69 |
| 68a | -7.6490 | 77a | 0.1426 | 3.05 |
43 singlet∆E (eV): 7.15Osc. strength : 1.15E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.5225 | 72a | -2.6798 | 5.61 |
| 58a | -10.7603 | 72a | -2.6798 | 8.97 |
| 58a | -10.7603 | 73a | -1.7264 | 1.25 |
| 61a | -10.0548 | 73a | -1.7264 | 3.88 |
| 62a | -9.8785 | 73a | -1.7264 | 4.14 |
| 63a | -9.7669 | 73a | -1.7264 | 1.88 |
| 64a | -9.7149 | 73a | -1.7264 | 3.97 |
| 65a | -8.9603 | 73a | -1.7264 | 1 |
| 65a | -8.9603 | 76a | -0.1554 | 2.07 |
| 65a | -8.9603 | 77a | 0.1426 | 1.19 |
Warning: Σc2i < 50 %
44 singlet∆E (eV): 7.22Osc. strength : 1.34E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.5225 | 72a | -2.6798 | 5.53 |
| 62a | -9.8785 | 73a | -1.7264 | 5.66 |
| 62a | -9.8785 | 74a | -0.5112 | 5.18 |
| 63a | -9.7669 | 73a | -1.7264 | 2.04 |
| 66a | -8.6506 | 74a | -0.5112 | 5.44 |
| 67a | -8.4542 | 74a | -0.5112 | 51.3 |
| 67a | -8.4542 | 75a | -0.4374 | 5.05 |
| 67a | -8.4542 | 77a | 0.1426 | 1.08 |
| 69a | -7.6350 | 76a | -0.1554 | 1.03 |
| 69a | -7.6350 | 77a | 0.1426 | 4.14 |
45 singlet∆E (eV): 7.25Osc. strength : 5.62E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 60a | -10.1233 | 73a | -1.7264 | 3.44 |
| 62a | -9.8785 | 73a | -1.7264 | 9.15 |
| 62a | -9.8785 | 74a | -0.5112 | 1.49 |
| 63a | -9.7669 | 73a | -1.7264 | 24.31 |
| 64a | -9.7149 | 73a | -1.7264 | 15.56 |
| 66a | -8.6506 | 75a | -0.4374 | 1.47 |
| 66a | -8.6506 | 76a | -0.1554 | 1.62 |
| 67a | -8.4542 | 74a | -0.5112 | 2.16 |
| 67a | -8.4542 | 76a | -0.1554 | 11.55 |
| 68a | -7.6490 | 74a | -0.5112 | 1.35 |
46 singlet∆E (eV): 7.31Osc. strength : 3.87E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.5225 | 72a | -2.6798 | 15.82 |
| 56a | -11.3018 | 72a | -2.6798 | 2.61 |
| 57a | -11.1076 | 72a | -2.6798 | 2.56 |
| 58a | -10.7603 | 72a | -2.6798 | 1.42 |
| 58a | -10.7603 | 73a | -1.7264 | 1.48 |
| 60a | -10.1233 | 72a | -2.6798 | 2.08 |
| 60a | -10.1233 | 73a | -1.7264 | 2.18 |
| 61a | -10.0548 | 73a | -1.7264 | 1.83 |
| 63a | -9.7669 | 73a | -1.7264 | 1.07 |
| 64a | -9.7149 | 73a | -1.7264 | 5.8 |
Warning: Σc2i < 50 %
47 singlet∆E (eV): 7.31Osc. strength : 9.21E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -10.7603 | 72a | -2.6798 | 1.06 |
| 60a | -10.1233 | 72a | -2.6798 | 2.17 |
| 60a | -10.1233 | 73a | -1.7264 | 28.17 |
| 63a | -9.7669 | 73a | -1.7264 | 23.9 |
| 65a | -8.9603 | 77a | 0.1426 | 1.08 |
| 67a | -8.4542 | 76a | -0.1554 | 14.46 |
| 71a | -6.5430 | 80a | 1.7381 | 6 |
| 71a | -6.5430 | 82a | 1.9023 | 2.94 |
48 singlet∆E (eV): 7.33Osc. strength : 4.49E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.5225 | 72a | -2.6798 | 2.54 |
| 60a | -10.1233 | 73a | -1.7264 | 1.14 |
| 61a | -10.0548 | 73a | -1.7264 | 1.17 |
| 63a | -9.7669 | 73a | -1.7264 | 3.45 |
| 66a | -8.6506 | 75a | -0.4374 | 1.43 |
| 68a | -7.6490 | 77a | 0.1426 | 1.51 |
| 71a | -6.5430 | 78a | 1.2736 | 1.99 |
| 71a | -6.5430 | 79a | 1.4395 | 1.12 |
| 71a | -6.5430 | 80a | 1.7381 | 32.99 |
| 71a | -6.5430 | 82a | 1.9023 | 33.35 |
49 singlet∆E (eV): 7.37Osc. strength : 1.49E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 55a | -11.5225 | 72a | -2.6798 | 34.95 |
| 56a | -11.3018 | 72a | -2.6798 | 4.12 |
| 60a | -10.1233 | 72a | -2.6798 | 1.11 |
| 60a | -10.1233 | 73a | -1.7264 | 7.21 |
| 61a | -10.0548 | 73a | -1.7264 | 8.31 |
| 62a | -9.8785 | 73a | -1.7264 | 1 |
| 63a | -9.7669 | 73a | -1.7264 | 4.5 |
| 65a | -8.9603 | 76a | -0.1554 | 1.18 |
| 66a | -8.6506 | 76a | -0.1554 | 4.54 |
| 67a | -8.4542 | 74a | -0.5112 | 1.73 |
50 singlet∆E (eV): 7.40Osc. strength : 1.67E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -11.1076 | 72a | -2.6798 | 2.97 |
| 62a | -9.8785 | 74a | -0.5112 | 9 |
| 65a | -8.9603 | 74a | -0.5112 | 6.7 |
| 66a | -8.6506 | 74a | -0.5112 | 30.93 |
| 66a | -8.6506 | 75a | -0.4374 | 1.46 |
| 67a | -8.4542 | 74a | -0.5112 | 15.18 |
| 67a | -8.4542 | 75a | -0.4374 | 1.45 |
| 67a | -8.4542 | 76a | -0.1554 | 2.78 |
| 68a | -7.6490 | 76a | -0.1554 | 2.73 |
| 68a | -7.6490 | 77a | 0.1426 | 3.27 |
Final results
| Total Energy | -918.535142 | Eh |
| Final Single Point Energy | -918.42455843 | |
| CPCM Dielectric | -0.01563898 | Eh |
| Nuclear Repulsion | 1490.67073015 | Eh |
| Dispersion correction | -0.005596895 | Eh |
Report data
This HTML file
