GENERAL INFO
| Title: | /Emission_properties SOC_Root_8_Geometry |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328086 |
| Program: | Orca 5.0 - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C11H6BrClN3O3Re |
| Calculation type: | Single point |
| Method: | TDDFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.387975 |
| Re1 | N14 | 2.186743 |
| Re1 | N8 | 2.128445 |
| Re1 | C18 | 1.946283 |
| Re1 | C7 | 1.943460 |
| Re1 | C15 | 1.938370 |
| Br2 | C16 | 1.893081 |
| O4 | C7 | 1.147760 |
| O5 | C18 | 1.147118 |
| O6 | C15 | 1.148656 |
| N8 | N9 | 1.346638 |
| N8 | C13 | 1.340689 |
| N9 | C17 | 1.393343 |
| N9 | C11 | 1.354384 |
| C10 | C13 | 1.396446 |
| C10 | C11 | 1.389294 |
| C10 | H21 | 1.087284 |
| C11 | H22 | 1.087709 |
| C12 | C20 | 1.391665 |
| C12 | C17 | 1.383857 |
| C12 | H23 | 1.091775 |
| C13 | H24 | 1.088491 |
| N14 | C17 | 1.386874 |
| N14 | C16 | 1.360235 |
| C16 | C19 | 1.370700 |
| C19 | C20 | 1.420672 |
| C19 | H25 | 1.090508 |
| C20 | H26 | 1.090264 |
Solvation input
| CPCM Dielectric | -0.03974640Eh |
Parameters: |
|
| Epsilon | 38.3000 |
| Refrac | 1.4300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Re | 2.4000 |
| Br | 2.2200 |
| Cl | 2.1000 |
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -20559.93696232 | Eh |
| Nuclear Repulsion | 4112.88492922 | Eh |
| Electronic Energy | -24672.82189155 | Eh |
| One Electron Energy | -36463.67668196 | Eh |
| Two Electron Energy | 11790.85479041 | Eh |
| Potential Energy | -43408.27743237 | Eh |
| Kinetic Energy | 22848.34047005 | Eh |
| Virial Ratio | 1.89984378 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.63043 | 16.34437 | -4.28606 |
| y | 37.33546 | -33.31943 | 4.01602 |
| z | -4.05593 | 5.19392 | 1.13799 |
| μ [Debye] | 15.20705 |
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 | -755.574472 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -755.481903 | 2.52 | 20317 | 492.214 | 5.43E-03 | 6.16E-02 | 2.49E-01 | 1.48E-01 | 2.96E-01 |
| 2 | singlet | -755.477941 | 2.63 | 21186 | 472.015 | 9.88E-02 | -1.08 | 5.93E-01 | -1.05E-01 | 1.23 |
| 3 | singlet | -755.456823 | 3.20 | 25821 | 387.286 | 2.82E-04 | 3.65E-02 | 4.30E-02 | 2.02E-02 | 5.99E-02 |
| 4 | singlet | -755.446017 | 3.50 | 28192 | 354.708 | 1.09E-02 | 1.01E-01 | 3.20E-01 | 1.23E-01 | 3.57E-01 |
| 5 | singlet | -755.443876 | 3.55 | 28662 | 348.893 | 2.60E-02 | -3.31E-01 | 4.29E-01 | -7.39E-02 | 5.47E-01 |
| 6 | singlet | -755.426446 | 4.03 | 32488 | 307.810 | 1.16E-02 | 2.31E-01 | -2.42E-01 | -7.48E-02 | 3.43E-01 |
| 7 | singlet | -755.423465 | 4.11 | 33142 | 301.734 | 1.41E-02 | -8.83E-02 | -2.48E-01 | -2.67E-01 | 3.75E-01 |
| 8 | singlet | -755.419066 | 4.23 | 34108 | 293.192 | 2.41E-01 | 8.11E-01 | 1.28 | -1.35E-01 | 1.52 |
| 9 | singlet | -755.418520 | 4.24 | 34227 | 292.166 | 2.46E-02 | 1.48E-02 | -4.77E-01 | 8.99E-02 | 4.86E-01 |
| 10 | singlet | -755.411390 | 4.44 | 35792 | 279.394 | 7.47E-03 | 2.35E-01 | -8.75E-02 | 7.44E-02 | 2.62E-01 |
| 11 | singlet | -755.410922 | 4.45 | 35895 | 278.593 | 2.66E-02 | -7.01E-02 | -4.89E-01 | -2.09E-02 | 4.94E-01 |
| 12 | singlet | -755.407542 | 4.54 | 36637 | 272.953 | 2.56E-02 | -2.83E-01 | 1.81E-01 | 3.42E-01 | 4.80E-01 |
| 13 | singlet | -755.399029 | 4.77 | 38505 | 259.707 | 1.59E-03 | 1.21E-02 | -8.27E-02 | -8.12E-02 | 1.16E-01 |
| 14 | singlet | -755.395770 | 4.86 | 39220 | 254.972 | 1.11E-02 | 2.34E-01 | 7.00E-03 | 1.96E-01 | 3.06E-01 |
| 15 | singlet | -755.395492 | 4.87 | 39281 | 254.576 | 4.99E-02 | 3.02E-01 | -5.71E-01 | -2.50E-02 | 6.47E-01 |
| 16 | singlet | -755.392400 | 4.95 | 39960 | 250.252 | 4.15E-02 | -2.22E-01 | -5.00E-01 | 2.05E-01 | 5.85E-01 |
| 17 | singlet | -755.389254 | 5.04 | 40651 | 246.002 | 1.00E-02 | -8.70E-02 | 2.70E-01 | -3.04E-02 | 2.85E-01 |
| 18 | singlet | -755.387171 | 5.10 | 41108 | 243.266 | 1.85E-02 | 3.63E-01 | 1.20E-01 | -4.09E-02 | 3.84E-01 |
| 19 | singlet | -755.386435 | 5.12 | 41269 | 242.314 | 4.60E-03 | 1.64E-01 | 9.10E-02 | -3.71E-02 | 1.91E-01 |
| 20 | singlet | -755.385501 | 5.14 | 41474 | 241.116 | 1.27E-02 | -2.65E-01 | -1.75E-01 | 1.06E-02 | 3.18E-01 |
| 21 | singlet | -755.382707 | 5.22 | 42087 | 237.603 | 1.00E-02 | -7.82E-02 | 2.45E-01 | 1.10E-01 | 2.80E-01 |
| 22 | singlet | -755.380798 | 5.27 | 42506 | 235.261 | 4.71E-02 | 5.34E-01 | -2.60E-01 | 1.07E-01 | 6.04E-01 |
| 23 | singlet | -755.380203 | 5.29 | 42637 | 234.540 | 1.79E-02 | -2.04E-01 | 3.10E-01 | 2.54E-02 | 3.72E-01 |
| 24 | singlet | -755.378487 | 5.33 | 43014 | 232.487 | 5.33E-02 | -6.05E-01 | 3.88E-02 | -1.99E-01 | 6.38E-01 |
| 25 | singlet | -755.376560 | 5.39 | 43437 | 230.223 | 2.38E-01 | -1.17 | -5.31E-01 | -3.69E-01 | 1.34 |
| 26 | singlet | -755.375034 | 5.43 | 43772 | 228.461 | 3.12E-02 | 4.28E-01 | -5.22E-02 | 2.19E-01 | 4.84E-01 |
| 27 | singlet | -755.373033 | 5.48 | 44211 | 226.193 | 3.67E-02 | 3.16E-01 | -3.50E-01 | -2.26E-01 | 5.23E-01 |
| 28 | singlet | -755.371729 | 5.52 | 44497 | 224.738 | 2.60E-02 | 2.81E-01 | 3.20E-01 | -1.04E-01 | 4.39E-01 |
| 29 | singlet | -755.369472 | 5.58 | 44992 | 222.263 | 8.50E-03 | 2.16E-01 | -8.13E-02 | 9.25E-02 | 2.49E-01 |
| 30 | singlet | -755.367185 | 5.64 | 45494 | 219.811 | 9.79E-03 | -1.15E-01 | -4.29E-02 | 2.35E-01 | 2.66E-01 |
| 31 | singlet | -755.365471 | 5.69 | 45870 | 218.008 | 2.34E-02 | 2.24E-01 | -2.79E-01 | 1.99E-01 | 4.09E-01 |
| 32 | singlet | -755.363736 | 5.73 | 46251 | 216.213 | 1.37E-02 | -1.86E-01 | 2.51E-01 | -4.30E-03 | 3.13E-01 |
| 33 | singlet | -755.363194 | 5.75 | 46370 | 215.659 | 1.30E-01 | -8.03E-01 | -5.29E-01 | -1.96E-02 | 9.62E-01 |
| 34 | singlet | -755.362372 | 5.77 | 46550 | 214.823 | 4.32E-02 | -2.45E-01 | -4.67E-01 | 1.62E-01 | 5.52E-01 |
| 35 | singlet | -755.358728 | 5.87 | 47350 | 211.194 | 2.62E-02 | -1.64E-01 | -1.83E-01 | -3.49E-01 | 4.27E-01 |
| 36 | singlet | -755.357133 | 5.91 | 47700 | 209.645 | 1.62E-02 | -7.43E-02 | 2.85E-01 | -1.58E-01 | 3.35E-01 |
| 37 | singlet | -755.357031 | 5.92 | 47723 | 209.547 | 2.96E-03 | -4.00E-02 | -1.00E-01 | -9.42E-02 | 1.43E-01 |
| 38 | singlet | -755.351061 | 6.08 | 49033 | 203.947 | 1.89E-02 | 1.55E-01 | 3.19E-01 | -2.53E-02 | 3.56E-01 |
| 39 | singlet | -755.349285 | 6.13 | 49423 | 202.338 | 1.53E-02 | -2.58E-01 | 2.66E-02 | 1.86E-01 | 3.19E-01 |
| 40 | singlet | -755.348281 | 6.15 | 49643 | 201.440 | 4.11E-02 | 4.60E-01 | 1.92E-01 | -1.53E-01 | 5.22E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 2.52Osc. strength : 5.43E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.0663 | 122a | -2.5547 | 91.69 |
| 121a | -6.0235 | 122a | -2.5547 | 7.39 |
2 singlet∆E (eV): 2.63Osc. strength : 9.88E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.0663 | 122a | -2.5547 | 7.35 |
| 121a | -6.0235 | 122a | -2.5547 | 90.45 |
3 singlet∆E (eV): 3.20Osc. strength : 2.82E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.7961 | 122a | -2.5547 | 99.07 |
4 singlet∆E (eV): 3.50Osc. strength : 1.09E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.5667 | 122a | -2.5547 | 2.66 |
| 120a | -6.0663 | 123a | -1.6247 | 12.27 |
| 121a | -6.0235 | 123a | -1.6247 | 84.08 |
5 singlet∆E (eV): 3.55Osc. strength : 2.60E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.0663 | 123a | -1.6247 | 86.17 |
| 121a | -6.0235 | 123a | -1.6247 | 11.93 |
6 singlet∆E (eV): 4.03Osc. strength : 1.16E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.0663 | 124a | -0.6502 | 2.29 |
| 121a | -6.0235 | 124a | -0.6502 | 80.08 |
| 121a | -6.0235 | 125a | -0.2955 | 11.79 |
| 121a | -6.0235 | 127a | 0.1983 | 1.4 |
7 singlet∆E (eV): 4.11Osc. strength : 1.41E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.5667 | 122a | -2.5547 | 6.71 |
| 120a | -6.0663 | 124a | -0.6502 | 77.89 |
| 120a | -6.0663 | 125a | -0.2955 | 2.77 |
| 120a | -6.0663 | 127a | 0.1983 | 1.94 |
| 121a | -6.0235 | 124a | -0.6502 | 3.05 |
| 121a | -6.0235 | 127a | 0.1983 | 1.05 |
| 121a | -6.0235 | 129a | 0.6994 | 1 |
8 singlet∆E (eV): 4.23Osc. strength : 2.41E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.5667 | 122a | -2.5547 | 75.38 |
| 119a | -6.7961 | 123a | -1.6247 | 6.48 |
| 120a | -6.0663 | 124a | -0.6502 | 3.2 |
| 120a | -6.0663 | 125a | -0.2955 | 4.34 |
| 121a | -6.0235 | 123a | -1.6247 | 1.87 |
9 singlet∆E (eV): 4.24Osc. strength : 2.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.5667 | 122a | -2.5547 | 4.41 |
| 119a | -6.7961 | 123a | -1.6247 | 89.78 |
| 120a | -6.0663 | 125a | -0.2955 | 1.87 |
10 singlet∆E (eV): 4.44Osc. strength : 7.47E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8937 | 122a | -2.5547 | 74.39 |
| 119a | -6.7961 | 124a | -0.6502 | 2.5 |
| 120a | -6.0663 | 125a | -0.2955 | 17.76 |
| 120a | -6.0663 | 127a | 0.1983 | 1.5 |
11 singlet∆E (eV): 4.45Osc. strength : 2.66E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8937 | 122a | -2.5547 | 23.01 |
| 118a | -7.5667 | 122a | -2.5547 | 2.03 |
| 119a | -6.7961 | 124a | -0.6502 | 8.96 |
| 119a | -6.7961 | 125a | -0.2955 | 1.98 |
| 120a | -6.0663 | 124a | -0.6502 | 2.21 |
| 120a | -6.0663 | 125a | -0.2955 | 45.42 |
| 120a | -6.0663 | 126a | -0.0763 | 5 |
| 120a | -6.0663 | 127a | 0.1983 | 6.53 |
12 singlet∆E (eV): 4.54Osc. strength : 2.56E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.7961 | 125a | -0.2955 | 1.69 |
| 120a | -6.0663 | 124a | -0.6502 | 1.27 |
| 120a | -6.0663 | 126a | -0.0763 | 1.39 |
| 120a | -6.0663 | 128a | 0.5040 | 5.15 |
| 121a | -6.0235 | 124a | -0.6502 | 8.92 |
| 121a | -6.0235 | 125a | -0.2955 | 74.35 |
13 singlet∆E (eV): 4.77Osc. strength : 1.59E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6429 | 122a | -2.5547 | 1.33 |
| 116a | -8.2584 | 122a | -2.5547 | 71.61 |
| 118a | -7.5667 | 123a | -1.6247 | 2.5 |
| 119a | -6.7961 | 124a | -0.6502 | 4.17 |
| 120a | -6.0663 | 126a | -0.0763 | 9.29 |
| 120a | -6.0663 | 127a | 0.1983 | 1.44 |
| 120a | -6.0663 | 129a | 0.6994 | 2.63 |
| 121a | -6.0235 | 126a | -0.0763 | 1.68 |
| 121a | -6.0235 | 127a | 0.1983 | 1.03 |
14 singlet∆E (eV): 4.86Osc. strength : 1.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.2584 | 122a | -2.5547 | 3.42 |
| 119a | -6.7961 | 124a | -0.6502 | 17.61 |
| 120a | -6.0663 | 125a | -0.2955 | 6.08 |
| 120a | -6.0663 | 126a | -0.0763 | 2.89 |
| 120a | -6.0663 | 128a | 0.5040 | 4.06 |
| 121a | -6.0235 | 126a | -0.0763 | 48.04 |
| 121a | -6.0235 | 127a | 0.1983 | 2.92 |
| 121a | -6.0235 | 128a | 0.5040 | 6.24 |
| 121a | -6.0235 | 129a | 0.6994 | 1.88 |
15 singlet∆E (eV): 4.87Osc. strength : 4.99E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.2584 | 122a | -2.5547 | 16.33 |
| 119a | -6.7961 | 124a | -0.6502 | 2.15 |
| 120a | -6.0663 | 125a | -0.2955 | 5.72 |
| 120a | -6.0663 | 126a | -0.0763 | 35 |
| 120a | -6.0663 | 127a | 0.1983 | 13.08 |
| 120a | -6.0663 | 128a | 0.5040 | 4.34 |
| 120a | -6.0663 | 129a | 0.6994 | 14.67 |
16 singlet∆E (eV): 4.95Osc. strength : 4.15E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6429 | 122a | -2.5547 | 1.43 |
| 118a | -7.5667 | 123a | -1.6247 | 1.3 |
| 119a | -6.7961 | 124a | -0.6502 | 28.38 |
| 119a | -6.7961 | 125a | -0.2955 | 13.91 |
| 119a | -6.7961 | 127a | 0.1983 | 2.89 |
| 119a | -6.7961 | 129a | 0.6994 | 1.21 |
| 120a | -6.0663 | 124a | -0.6502 | 2.01 |
| 120a | -6.0663 | 125a | -0.2955 | 1.99 |
| 120a | -6.0663 | 127a | 0.1983 | 1.41 |
| 120a | -6.0663 | 128a | 0.5040 | 13.26 |
17 singlet∆E (eV): 5.04Osc. strength : 1.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.7961 | 125a | -0.2955 | 46.24 |
| 119a | -6.7961 | 126a | -0.0763 | 1.51 |
| 119a | -6.7961 | 127a | 0.1983 | 3.39 |
| 120a | -6.0663 | 128a | 0.5040 | 2.31 |
| 120a | -6.0663 | 129a | 0.6994 | 1.08 |
| 121a | -6.0235 | 125a | -0.2955 | 1.72 |
| 121a | -6.0235 | 127a | 0.1983 | 8.24 |
| 121a | -6.0235 | 128a | 0.5040 | 28.34 |
18 singlet∆E (eV): 5.10Osc. strength : 1.85E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6429 | 122a | -2.5547 | 3.61 |
| 119a | -6.7961 | 125a | -0.2955 | 3.94 |
| 120a | -6.0663 | 124a | -0.6502 | 1.25 |
| 120a | -6.0663 | 126a | -0.0763 | 1.36 |
| 120a | -6.0663 | 127a | 0.1983 | 7.11 |
| 120a | -6.0663 | 128a | 0.5040 | 4.88 |
| 120a | -6.0663 | 129a | 0.6994 | 2.42 |
| 121a | -6.0235 | 124a | -0.6502 | 2.54 |
| 121a | -6.0235 | 126a | -0.0763 | 12.46 |
| 121a | -6.0235 | 127a | 0.1983 | 45.54 |
19 singlet∆E (eV): 5.12Osc. strength : 4.60E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 114a | -8.7820 | 122a | -2.5547 | 1.74 |
| 115a | -8.6429 | 122a | -2.5547 | 2.65 |
| 119a | -6.7961 | 125a | -0.2955 | 3.48 |
| 120a | -6.0663 | 124a | -0.6502 | 3.26 |
| 120a | -6.0663 | 125a | -0.2955 | 1.5 |
| 120a | -6.0663 | 126a | -0.0763 | 17.65 |
| 120a | -6.0663 | 127a | 0.1983 | 45.71 |
| 120a | -6.0663 | 129a | 0.6994 | 1.93 |
| 120a | -6.0663 | 131a | 1.0752 | 2.01 |
| 121a | -6.0235 | 126a | -0.0763 | 1.27 |
20 singlet∆E (eV): 5.14Osc. strength : 1.27E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.9330 | 122a | -2.5547 | 2.56 |
| 114a | -8.7820 | 122a | -2.5547 | 35.84 |
| 114a | -8.7820 | 123a | -1.6247 | 1.07 |
| 115a | -8.6429 | 122a | -2.5547 | 44.6 |
| 118a | -7.5667 | 123a | -1.6247 | 1.46 |
| 120a | -6.0663 | 127a | 0.1983 | 1.5 |
| 120a | -6.0663 | 128a | 0.5040 | 2.2 |
| 121a | -6.0235 | 127a | 0.1983 | 5.24 |
21 singlet∆E (eV): 5.22Osc. strength : 1.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.7961 | 125a | -0.2955 | 4.39 |
| 119a | -6.7961 | 128a | 0.5040 | 1.55 |
| 120a | -6.0663 | 126a | -0.0763 | 16.73 |
| 120a | -6.0663 | 127a | 0.1983 | 2.03 |
| 120a | -6.0663 | 128a | 0.5040 | 8.11 |
| 120a | -6.0663 | 129a | 0.6994 | 33.26 |
| 120a | -6.0663 | 131a | 1.0752 | 1.17 |
| 121a | -6.0235 | 128a | 0.5040 | 7.08 |
| 121a | -6.0235 | 129a | 0.6994 | 14.05 |
| 121a | -6.0235 | 130a | 0.9030 | 2.55 |
22 singlet∆E (eV): 5.27Osc. strength : 4.71E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.9330 | 122a | -2.5547 | 2.04 |
| 114a | -8.7820 | 122a | -2.5547 | 27.67 |
| 115a | -8.6429 | 122a | -2.5547 | 16.53 |
| 117a | -7.8937 | 123a | -1.6247 | 1.47 |
| 118a | -7.5667 | 123a | -1.6247 | 1.63 |
| 119a | -6.7961 | 124a | -0.6502 | 1.24 |
| 120a | -6.0663 | 125a | -0.2955 | 1.24 |
| 120a | -6.0663 | 126a | -0.0763 | 1.97 |
| 120a | -6.0663 | 128a | 0.5040 | 1.48 |
| 120a | -6.0663 | 129a | 0.6994 | 5.74 |
23 singlet∆E (eV): 5.29Osc. strength : 1.79E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.9330 | 122a | -2.5547 | 3.18 |
| 114a | -8.7820 | 122a | -2.5547 | 16.15 |
| 115a | -8.6429 | 122a | -2.5547 | 17.74 |
| 116a | -8.2584 | 122a | -2.5547 | 1.43 |
| 118a | -7.5667 | 123a | -1.6247 | 4.85 |
| 120a | -6.0663 | 126a | -0.0763 | 2.34 |
| 120a | -6.0663 | 127a | 0.1983 | 1.97 |
| 120a | -6.0663 | 129a | 0.6994 | 12.41 |
| 121a | -6.0235 | 126a | -0.0763 | 1.18 |
| 121a | -6.0235 | 129a | 0.6994 | 26.96 |
24 singlet∆E (eV): 5.33Osc. strength : 5.33E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 1.66 |
| 112a | -9.2032 | 122a | -2.5547 | 1.83 |
| 113a | -8.9330 | 122a | -2.5547 | 1.64 |
| 115a | -8.6429 | 122a | -2.5547 | 4.7 |
| 116a | -8.2584 | 123a | -1.6247 | 1.23 |
| 118a | -7.5667 | 123a | -1.6247 | 38.95 |
| 119a | -6.7961 | 124a | -0.6502 | 4 |
| 119a | -6.7961 | 125a | -0.2955 | 1.33 |
| 119a | -6.7961 | 128a | 0.5040 | 1.97 |
| 119a | -6.7961 | 129a | 0.6994 | 1.93 |
25 singlet∆E (eV): 5.39Osc. strength : 2.38E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 1.84 |
| 112a | -9.2032 | 122a | -2.5547 | 3.92 |
| 113a | -8.9330 | 122a | -2.5547 | 1.57 |
| 114a | -8.7820 | 122a | -2.5547 | 2.35 |
| 115a | -8.6429 | 122a | -2.5547 | 1.32 |
| 116a | -8.2584 | 122a | -2.5547 | 1.04 |
| 118a | -7.5667 | 123a | -1.6247 | 31.83 |
| 119a | -6.7961 | 124a | -0.6502 | 6.18 |
| 119a | -6.7961 | 125a | -0.2955 | 1.6 |
| 119a | -6.7961 | 126a | -0.0763 | 2.18 |
26 singlet∆E (eV): 5.43Osc. strength : 3.12E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2032 | 122a | -2.5547 | 1.84 |
| 113a | -8.9330 | 122a | -2.5547 | 47.26 |
| 114a | -8.7820 | 122a | -2.5547 | 7.35 |
| 117a | -7.8937 | 123a | -1.6247 | 38.82 |
27 singlet∆E (eV): 5.48Osc. strength : 3.67E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.9330 | 122a | -2.5547 | 32.86 |
| 114a | -8.7820 | 122a | -2.5547 | 2.02 |
| 117a | -7.8937 | 123a | -1.6247 | 48.75 |
| 119a | -6.7961 | 126a | -0.0763 | 1.29 |
| 120a | -6.0663 | 131a | 1.0752 | 2.19 |
| 121a | -6.0235 | 131a | 1.0752 | 4.54 |
28 singlet∆E (eV): 5.52Osc. strength : 2.60E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.9330 | 122a | -2.5547 | 3.34 |
| 117a | -7.8937 | 123a | -1.6247 | 5.68 |
| 119a | -6.7961 | 124a | -0.6502 | 3.57 |
| 119a | -6.7961 | 126a | -0.0763 | 6.54 |
| 119a | -6.7961 | 127a | 0.1983 | 10.58 |
| 119a | -6.7961 | 130a | 0.9030 | 1.98 |
| 119a | -6.7961 | 132a | 1.3393 | 1.24 |
| 120a | -6.0663 | 128a | 0.5040 | 4.16 |
| 120a | -6.0663 | 131a | 1.0752 | 25.19 |
| 121a | -6.0235 | 127a | 0.1983 | 2.58 |
29 singlet∆E (eV): 5.58Osc. strength : 8.50E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.7961 | 125a | -0.2955 | 4.3 |
| 119a | -6.7961 | 126a | -0.0763 | 51.81 |
| 119a | -6.7961 | 127a | 0.1983 | 6.51 |
| 119a | -6.7961 | 128a | 0.5040 | 10.02 |
| 119a | -6.7961 | 129a | 0.6994 | 1.39 |
| 119a | -6.7961 | 130a | 0.9030 | 1.79 |
| 120a | -6.0663 | 131a | 1.0752 | 2.57 |
| 121a | -6.0235 | 131a | 1.0752 | 16.24 |
30 singlet∆E (eV): 5.64Osc. strength : 9.79E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2032 | 122a | -2.5547 | 1.34 |
| 119a | -6.7961 | 124a | -0.6502 | 1.48 |
| 119a | -6.7961 | 126a | -0.0763 | 1.08 |
| 119a | -6.7961 | 127a | 0.1983 | 6.83 |
| 119a | -6.7961 | 129a | 0.6994 | 3.6 |
| 119a | -6.7961 | 131a | 1.0752 | 4.37 |
| 120a | -6.0663 | 127a | 0.1983 | 2.31 |
| 120a | -6.0663 | 128a | 0.5040 | 6.18 |
| 120a | -6.0663 | 129a | 0.6994 | 1.36 |
| 120a | -6.0663 | 131a | 1.0752 | 43.55 |
31 singlet∆E (eV): 5.69Osc. strength : 2.34E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2032 | 122a | -2.5547 | 28.81 |
| 116a | -8.2584 | 123a | -1.6247 | 42.97 |
| 118a | -7.5667 | 123a | -1.6247 | 2.71 |
| 118a | -7.5667 | 124a | -0.6502 | 7.34 |
| 118a | -7.5667 | 126a | -0.0763 | 1.76 |
| 119a | -6.7961 | 127a | 0.1983 | 1.3 |
| 120a | -6.0663 | 131a | 1.0752 | 2.08 |
| 121a | -6.0235 | 130a | 0.9030 | 3.04 |
32 singlet∆E (eV): 5.73Osc. strength : 1.37E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.2584 | 123a | -1.6247 | 1.22 |
| 119a | -6.7961 | 124a | -0.6502 | 1.16 |
| 119a | -6.7961 | 126a | -0.0763 | 4.28 |
| 119a | -6.7961 | 127a | 0.1983 | 1.9 |
| 119a | -6.7961 | 128a | 0.5040 | 7.89 |
| 119a | -6.7961 | 129a | 0.6994 | 7.4 |
| 120a | -6.0663 | 129a | 0.6994 | 1.07 |
| 120a | -6.0663 | 130a | 0.9030 | 33.25 |
| 120a | -6.0663 | 132a | 1.3393 | 12.9 |
| 120a | -6.0663 | 133a | 1.4661 | 7.03 |
33 singlet∆E (eV): 5.75Osc. strength : 1.30E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 1.1 |
| 112a | -9.2032 | 122a | -2.5547 | 29.28 |
| 116a | -8.2584 | 123a | -1.6247 | 30.94 |
| 119a | -6.7961 | 124a | -0.6502 | 1.15 |
| 119a | -6.7961 | 127a | 0.1983 | 4.1 |
| 119a | -6.7961 | 128a | 0.5040 | 14.73 |
| 120a | -6.0663 | 131a | 1.0752 | 1.18 |
| 121a | -6.0235 | 130a | 0.9030 | 6.33 |
| 121a | -6.0235 | 132a | 1.3393 | 2.78 |
| 121a | -6.0235 | 133a | 1.4661 | 1.78 |
34 singlet∆E (eV): 5.77Osc. strength : 4.32E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 1 |
| 112a | -9.2032 | 122a | -2.5547 | 24.13 |
| 116a | -8.2584 | 123a | -1.6247 | 6.28 |
| 117a | -7.8937 | 123a | -1.6247 | 1.64 |
| 119a | -6.7961 | 127a | 0.1983 | 3.61 |
| 119a | -6.7961 | 128a | 0.5040 | 21.03 |
| 120a | -6.0663 | 131a | 1.0752 | 1.71 |
| 121a | -6.0235 | 126a | -0.0763 | 1.04 |
| 121a | -6.0235 | 127a | 0.1983 | 1.02 |
| 121a | -6.0235 | 130a | 0.9030 | 19.15 |
35 singlet∆E (eV): 5.87Osc. strength : 2.62E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.2584 | 123a | -1.6247 | 1.03 |
| 119a | -6.7961 | 128a | 0.5040 | 16.69 |
| 119a | -6.7961 | 129a | 0.6994 | 5.13 |
| 119a | -6.7961 | 130a | 0.9030 | 3.14 |
| 119a | -6.7961 | 131a | 1.0752 | 27.02 |
| 120a | -6.0663 | 128a | 0.5040 | 8.71 |
| 120a | -6.0663 | 129a | 0.6994 | 3.45 |
| 120a | -6.0663 | 130a | 0.9030 | 8.29 |
| 120a | -6.0663 | 132a | 1.3393 | 2.56 |
| 120a | -6.0663 | 133a | 1.4661 | 1.35 |
36 singlet∆E (eV): 5.91Osc. strength : 1.62E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 5.24 |
| 112a | -9.2032 | 122a | -2.5547 | 1.28 |
| 115a | -8.6429 | 123a | -1.6247 | 3.8 |
| 116a | -8.2584 | 123a | -1.6247 | 8.18 |
| 118a | -7.5667 | 123a | -1.6247 | 1.12 |
| 118a | -7.5667 | 124a | -0.6502 | 66.73 |
| 118a | -7.5667 | 126a | -0.0763 | 5.48 |
| 118a | -7.5667 | 127a | 0.1983 | 2.68 |
37 singlet∆E (eV): 5.92Osc. strength : 2.96E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.7961 | 126a | -0.0763 | 21.21 |
| 119a | -6.7961 | 127a | 0.1983 | 36.04 |
| 119a | -6.7961 | 128a | 0.5040 | 5.18 |
| 119a | -6.7961 | 129a | 0.6994 | 21.37 |
| 119a | -6.7961 | 130a | 0.9030 | 1.58 |
| 120a | -6.0663 | 130a | 0.9030 | 3.21 |
| 120a | -6.0663 | 131a | 1.0752 | 1.8 |
| 121a | -6.0235 | 131a | 1.0752 | 3.63 |
38 singlet∆E (eV): 6.08Osc. strength : 1.89E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.9330 | 123a | -1.6247 | 4.93 |
| 114a | -8.7820 | 122a | -2.5547 | 1.48 |
| 114a | -8.7820 | 123a | -1.6247 | 22.57 |
| 115a | -8.6429 | 123a | -1.6247 | 57.1 |
| 118a | -7.5667 | 124a | -0.6502 | 2.32 |
| 121a | -6.0235 | 130a | 0.9030 | 1.57 |
| 121a | -6.0235 | 132a | 1.3393 | 1.41 |
39 singlet∆E (eV): 6.13Osc. strength : 1.53E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.9330 | 123a | -1.6247 | 2.02 |
| 114a | -8.7820 | 123a | -1.6247 | 40.39 |
| 115a | -8.6429 | 123a | -1.6247 | 8.96 |
| 119a | -6.7961 | 127a | 0.1983 | 2.92 |
| 119a | -6.7961 | 130a | 0.9030 | 1.66 |
| 119a | -6.7961 | 132a | 1.3393 | 1.03 |
| 120a | -6.0663 | 128a | 0.5040 | 1.67 |
| 120a | -6.0663 | 130a | 0.9030 | 1.24 |
| 120a | -6.0663 | 134a | 1.8195 | 4.34 |
| 121a | -6.0235 | 130a | 0.9030 | 11.61 |
40 singlet∆E (eV): 6.15Osc. strength : 4.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 109a | -10.3278 | 122a | -2.5547 | 1.9 |
| 111a | -9.6011 | 122a | -2.5547 | 1.7 |
| 114a | -8.7820 | 123a | -1.6247 | 17.54 |
| 115a | -8.6429 | 123a | -1.6247 | 7.65 |
| 119a | -6.7961 | 127a | 0.1983 | 1.69 |
| 119a | -6.7961 | 130a | 0.9030 | 3.09 |
| 119a | -6.7961 | 131a | 1.0752 | 3.2 |
| 119a | -6.7961 | 132a | 1.3393 | 1.74 |
| 120a | -6.0663 | 132a | 1.3393 | 7.23 |
| 120a | -6.0663 | 134a | 1.8195 | 18.2 |
TRIPLET
1 triplet∆E (eV): 2.29Osc. strength : 5.43E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.0663 | 122a | -2.5547 | 10.11 |
| 121a | -6.0235 | 122a | -2.5547 | 86.84 |
2 triplet∆E (eV): 2.41Osc. strength : 9.88E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.0663 | 122a | -2.5547 | 87.26 |
| 121a | -6.0235 | 122a | -2.5547 | 10.33 |
3 triplet∆E (eV): 3.13Osc. strength : 2.82E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.7961 | 122a | -2.5547 | 97.17 |
| 119a | -6.7961 | 125a | -0.2955 | 1.04 |
4 triplet∆E (eV): 3.28Osc. strength : 1.09E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8937 | 122a | -2.5547 | 1.44 |
| 118a | -7.5667 | 122a | -2.5547 | 39.18 |
| 120a | -6.0663 | 123a | -1.6247 | 1.34 |
| 121a | -6.0235 | 123a | -1.6247 | 50.22 |
| 121a | -6.0235 | 124a | -0.6502 | 1.44 |
5 triplet∆E (eV): 3.37Osc. strength : 2.60E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.1558 | 122a | -2.5547 | 1.01 |
| 111a | -9.6011 | 122a | -2.5547 | 1.11 |
| 117a | -7.8937 | 122a | -2.5547 | 1.06 |
| 118a | -7.5667 | 122a | -2.5547 | 52.66 |
| 120a | -6.0663 | 123a | -1.6247 | 5.79 |
| 121a | -6.0235 | 123a | -1.6247 | 29.97 |
6 triplet∆E (eV): 3.45Osc. strength : 1.16E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.0663 | 123a | -1.6247 | 82.2 |
| 120a | -6.0663 | 124a | -0.6502 | 3.19 |
| 121a | -6.0235 | 123a | -1.6247 | 8.41 |
7 triplet∆E (eV): 3.77Osc. strength : 1.41E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.5667 | 123a | -1.6247 | 2.82 |
| 120a | -6.0663 | 123a | -1.6247 | 1.48 |
| 120a | -6.0663 | 124a | -0.6502 | 54.61 |
| 120a | -6.0663 | 125a | -0.2955 | 7.01 |
| 120a | -6.0663 | 127a | 0.1983 | 2.51 |
| 120a | -6.0663 | 128a | 0.5040 | 1.19 |
| 121a | -6.0235 | 124a | -0.6502 | 20.41 |
| 121a | -6.0235 | 127a | 0.1983 | 1.56 |
8 triplet∆E (eV): 3.84Osc. strength : 2.41E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.2584 | 122a | -2.5547 | 2.37 |
| 118a | -7.5667 | 123a | -1.6247 | 10.18 |
| 119a | -6.7961 | 124a | -0.6502 | 1.45 |
| 120a | -6.0663 | 123a | -1.6247 | 4.02 |
| 120a | -6.0663 | 124a | -0.6502 | 19.72 |
| 120a | -6.0663 | 125a | -0.2955 | 3.35 |
| 121a | -6.0235 | 124a | -0.6502 | 44.56 |
| 121a | -6.0235 | 125a | -0.2955 | 3.72 |
9 triplet∆E (eV): 3.91Osc. strength : 2.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.1558 | 123a | -1.6247 | 1.55 |
| 111a | -9.6011 | 122a | -2.5547 | 3.08 |
| 115a | -8.6429 | 122a | -2.5547 | 2.34 |
| 116a | -8.2584 | 122a | -2.5547 | 13.26 |
| 117a | -7.8937 | 122a | -2.5547 | 1.14 |
| 118a | -7.5667 | 122a | -2.5547 | 1.64 |
| 118a | -7.5667 | 123a | -1.6247 | 44.24 |
| 120a | -6.0663 | 125a | -0.2955 | 1.01 |
| 121a | -6.0235 | 123a | -1.6247 | 4.35 |
| 121a | -6.0235 | 124a | -0.6502 | 16.44 |
10 triplet∆E (eV): 3.99Osc. strength : 7.47E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2032 | 122a | -2.5547 | 1.56 |
| 112a | -9.2032 | 123a | -1.6247 | 1.19 |
| 115a | -8.6429 | 122a | -2.5547 | 1.37 |
| 115a | -8.6429 | 123a | -1.6247 | 1.09 |
| 117a | -7.8937 | 122a | -2.5547 | 57.24 |
| 117a | -7.8937 | 123a | -1.6247 | 8.68 |
| 117a | -7.8937 | 126a | -0.0763 | 1.35 |
| 118a | -7.5667 | 123a | -1.6247 | 2.01 |
| 120a | -6.0663 | 123a | -1.6247 | 1.87 |
| 121a | -6.0235 | 123a | -1.6247 | 2.27 |
11 triplet∆E (eV): 4.06Osc. strength : 2.66E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8937 | 122a | -2.5547 | 1.75 |
| 118a | -7.5667 | 123a | -1.6247 | 2.53 |
| 119a | -6.7961 | 124a | -0.6502 | 1.12 |
| 120a | -6.0663 | 125a | -0.2955 | 1.64 |
| 120a | -6.0663 | 126a | -0.0763 | 1.14 |
| 120a | -6.0663 | 128a | 0.5040 | 2.52 |
| 121a | -6.0235 | 123a | -1.6247 | 1.3 |
| 121a | -6.0235 | 124a | -0.6502 | 1.69 |
| 121a | -6.0235 | 125a | -0.2955 | 66.11 |
| 121a | -6.0235 | 126a | -0.0763 | 2.52 |
12 triplet∆E (eV): 4.09Osc. strength : 2.56E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8937 | 122a | -2.5547 | 2.91 |
| 119a | -6.7961 | 123a | -1.6247 | 2.5 |
| 119a | -6.7961 | 124a | -0.6502 | 9.93 |
| 119a | -6.7961 | 125a | -0.2955 | 2.15 |
| 120a | -6.0663 | 123a | -1.6247 | 1.17 |
| 120a | -6.0663 | 124a | -0.6502 | 4.49 |
| 120a | -6.0663 | 125a | -0.2955 | 50.39 |
| 120a | -6.0663 | 126a | -0.0763 | 2.92 |
| 120a | -6.0663 | 127a | 0.1983 | 9.14 |
| 121a | -6.0235 | 125a | -0.2955 | 3.61 |
13 triplet∆E (eV): 4.19Osc. strength : 1.59E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.7961 | 123a | -1.6247 | 77.84 |
| 119a | -6.7961 | 124a | -0.6502 | 9.69 |
| 120a | -6.0663 | 124a | -0.6502 | 1.41 |
| 120a | -6.0663 | 125a | -0.2955 | 5.31 |
| 121a | -6.0235 | 124a | -0.6502 | 1.06 |
14 triplet∆E (eV): 4.23Osc. strength : 1.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 13.9 |
| 112a | -9.2032 | 122a | -2.5547 | 1.85 |
| 113a | -8.9330 | 122a | -2.5547 | 1.79 |
| 116a | -8.2584 | 122a | -2.5547 | 43.44 |
| 117a | -7.8937 | 122a | -2.5547 | 2.8 |
| 118a | -7.5667 | 123a | -1.6247 | 24.65 |
| 121a | -6.0235 | 125a | -0.2955 | 1.07 |
| 121a | -6.0235 | 126a | -0.0763 | 1.41 |
15 triplet∆E (eV): 4.33Osc. strength : 4.99E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.7961 | 123a | -1.6247 | 15.77 |
| 119a | -6.7961 | 124a | -0.6502 | 52.85 |
| 119a | -6.7961 | 125a | -0.2955 | 11.97 |
| 119a | -6.7961 | 127a | 0.1983 | 2.53 |
| 120a | -6.0663 | 125a | -0.2955 | 7.19 |
| 121a | -6.0235 | 124a | -0.6502 | 1.43 |
16 triplet∆E (eV): 4.44Osc. strength : 4.15E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8937 | 122a | -2.5547 | 1.45 |
| 119a | -6.7961 | 129a | 0.6994 | 1.82 |
| 120a | -6.0663 | 130a | 0.9030 | 1.91 |
| 121a | -6.0235 | 125a | -0.2955 | 3.6 |
| 121a | -6.0235 | 126a | -0.0763 | 26.52 |
| 121a | -6.0235 | 127a | 0.1983 | 10.25 |
| 121a | -6.0235 | 128a | 0.5040 | 6.97 |
| 121a | -6.0235 | 129a | 0.6994 | 28.84 |
| 121a | -6.0235 | 131a | 1.0752 | 1.59 |
| 121a | -6.0235 | 132a | 1.3393 | 1.38 |
17 triplet∆E (eV): 4.62Osc. strength : 1.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.0663 | 125a | -0.2955 | 3.78 |
| 120a | -6.0663 | 126a | -0.0763 | 32.32 |
| 120a | -6.0663 | 127a | 0.1983 | 9.2 |
| 120a | -6.0663 | 128a | 0.5040 | 3.88 |
| 120a | -6.0663 | 129a | 0.6994 | 35.58 |
| 121a | -6.0235 | 129a | 0.6994 | 3.7 |
| 121a | -6.0235 | 130a | 0.9030 | 1.22 |
| 121a | -6.0235 | 131a | 1.0752 | 1.23 |
18 triplet∆E (eV): 4.74Osc. strength : 1.85E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.1558 | 122a | -2.5547 | 1.73 |
| 110a | -10.1558 | 123a | -1.6247 | 2.77 |
| 111a | -9.6011 | 122a | -2.5547 | 3.64 |
| 112a | -9.2032 | 122a | -2.5547 | 5.91 |
| 114a | -8.7820 | 122a | -2.5547 | 9.78 |
| 115a | -8.6429 | 122a | -2.5547 | 21.88 |
| 115a | -8.6429 | 123a | -1.6247 | 1.61 |
| 116a | -8.2584 | 122a | -2.5547 | 1.17 |
| 118a | -7.5667 | 124a | -0.6502 | 3.35 |
| 118a | -7.5667 | 125a | -0.2955 | 2.9 |
19 triplet∆E (eV): 4.76Osc. strength : 4.60E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6429 | 122a | -2.5547 | 12.11 |
| 117a | -7.8937 | 122a | -2.5547 | 6.27 |
| 117a | -7.8937 | 123a | -1.6247 | 4.31 |
| 119a | -6.7961 | 124a | -0.6502 | 1.66 |
| 119a | -6.7961 | 125a | -0.2955 | 8.05 |
| 119a | -6.7961 | 127a | 0.1983 | 1.23 |
| 120a | -6.0663 | 126a | -0.0763 | 1.52 |
| 120a | -6.0663 | 128a | 0.5040 | 39.86 |
| 120a | -6.0663 | 129a | 0.6994 | 1.64 |
| 120a | -6.0663 | 130a | 0.9030 | 2.6 |
20 triplet∆E (eV): 4.79Osc. strength : 1.27E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 1.08 |
| 115a | -8.6429 | 122a | -2.5547 | 5.85 |
| 117a | -7.8937 | 122a | -2.5547 | 2.2 |
| 117a | -7.8937 | 123a | -1.6247 | 2.17 |
| 119a | -6.7961 | 125a | -0.2955 | 13.48 |
| 119a | -6.7961 | 127a | 0.1983 | 1.57 |
| 120a | -6.0663 | 124a | -0.6502 | 3.45 |
| 120a | -6.0663 | 125a | -0.2955 | 1.75 |
| 120a | -6.0663 | 126a | -0.0763 | 2.54 |
| 120a | -6.0663 | 127a | 0.1983 | 2.93 |
Warning: Σc2i < 50 %
21 triplet∆E (eV): 4.81Osc. strength : 1.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2032 | 122a | -2.5547 | 1.48 |
| 113a | -8.9330 | 122a | -2.5547 | 1.65 |
| 115a | -8.6429 | 122a | -2.5547 | 5.42 |
| 117a | -7.8937 | 122a | -2.5547 | 11.74 |
| 117a | -7.8937 | 123a | -1.6247 | 11.17 |
| 119a | -6.7961 | 124a | -0.6502 | 4.61 |
| 119a | -6.7961 | 125a | -0.2955 | 30.73 |
| 119a | -6.7961 | 126a | -0.0763 | 1.99 |
| 119a | -6.7961 | 127a | 0.1983 | 4.64 |
| 119a | -6.7961 | 131a | 1.0752 | 1.04 |
22 triplet∆E (eV): 4.87Osc. strength : 4.71E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 1.21 |
| 112a | -9.2032 | 122a | -2.5547 | 5.89 |
| 114a | -8.7820 | 122a | -2.5547 | 9.96 |
| 115a | -8.6429 | 122a | -2.5547 | 1.05 |
| 116a | -8.2584 | 122a | -2.5547 | 1.58 |
| 117a | -7.8937 | 122a | -2.5547 | 4.44 |
| 117a | -7.8937 | 123a | -1.6247 | 6.45 |
| 119a | -6.7961 | 124a | -0.6502 | 3.07 |
| 119a | -6.7961 | 125a | -0.2955 | 5.92 |
| 120a | -6.0663 | 125a | -0.2955 | 5.47 |
Warning: Σc2i < 50 %
23 triplet∆E (eV): 4.92Osc. strength : 1.79E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6429 | 122a | -2.5547 | 1.06 |
| 119a | -6.7961 | 125a | -0.2955 | 7.35 |
| 120a | -6.0663 | 125a | -0.2955 | 1.94 |
| 120a | -6.0663 | 126a | -0.0763 | 9.1 |
| 120a | -6.0663 | 127a | 0.1983 | 5.81 |
| 120a | -6.0663 | 128a | 0.5040 | 1.12 |
| 120a | -6.0663 | 129a | 0.6994 | 10.02 |
| 120a | -6.0663 | 130a | 0.9030 | 6.07 |
| 120a | -6.0663 | 132a | 1.3393 | 2.17 |
| 120a | -6.0663 | 133a | 1.4661 | 1.65 |
Warning: Σc2i < 50 %
24 triplet∆E (eV): 4.96Osc. strength : 5.33E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 5.07 |
| 113a | -8.9330 | 122a | -2.5547 | 7.47 |
| 114a | -8.7820 | 122a | -2.5547 | 1.82 |
| 114a | -8.7820 | 123a | -1.6247 | 1.27 |
| 115a | -8.6429 | 122a | -2.5547 | 14.1 |
| 116a | -8.2584 | 122a | -2.5547 | 10.96 |
| 117a | -7.8937 | 122a | -2.5547 | 1.16 |
| 117a | -7.8937 | 123a | -1.6247 | 3.9 |
| 119a | -6.7961 | 129a | 0.6994 | 1.71 |
| 120a | -6.0663 | 126a | -0.0763 | 5.08 |
25 triplet∆E (eV): 5.01Osc. strength : 2.38E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 4.41 |
| 113a | -8.9330 | 122a | -2.5547 | 4.89 |
| 114a | -8.7820 | 122a | -2.5547 | 9 |
| 115a | -8.6429 | 122a | -2.5547 | 9.41 |
| 116a | -8.2584 | 122a | -2.5547 | 6.14 |
| 117a | -7.8937 | 123a | -1.6247 | 1.18 |
| 119a | -6.7961 | 125a | -0.2955 | 2.66 |
| 119a | -6.7961 | 126a | -0.0763 | 1.26 |
| 119a | -6.7961 | 129a | 0.6994 | 5.29 |
| 119a | -6.7961 | 131a | 1.0752 | 1.83 |
Warning: Σc2i < 50 %
26 triplet∆E (eV): 5.06Osc. strength : 3.12E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 5.77 |
| 112a | -9.2032 | 122a | -2.5547 | 2.18 |
| 114a | -8.7820 | 122a | -2.5547 | 8.18 |
| 116a | -8.2584 | 122a | -2.5547 | 4.77 |
| 120a | -6.0663 | 124a | -0.6502 | 3.57 |
| 120a | -6.0663 | 126a | -0.0763 | 6.96 |
| 120a | -6.0663 | 127a | 0.1983 | 30.94 |
| 120a | -6.0663 | 131a | 1.0752 | 6.51 |
| 121a | -6.0235 | 126a | -0.0763 | 6.36 |
| 121a | -6.0235 | 127a | 0.1983 | 8.75 |
27 triplet∆E (eV): 5.10Osc. strength : 3.67E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 3.23 |
| 114a | -8.7820 | 122a | -2.5547 | 29.35 |
| 116a | -8.2584 | 122a | -2.5547 | 2.74 |
| 120a | -6.0663 | 125a | -0.2955 | 1.45 |
| 120a | -6.0663 | 126a | -0.0763 | 1.21 |
| 120a | -6.0663 | 127a | 0.1983 | 12.76 |
| 120a | -6.0663 | 129a | 0.6994 | 6.46 |
| 120a | -6.0663 | 130a | 0.9030 | 1.1 |
| 121a | -6.0235 | 125a | -0.2955 | 1.8 |
| 121a | -6.0235 | 127a | 0.1983 | 10.61 |
28 triplet∆E (eV): 5.12Osc. strength : 2.60E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 1.73 |
| 114a | -8.7820 | 122a | -2.5547 | 1.17 |
| 116a | -8.2584 | 122a | -2.5547 | 1.49 |
| 116a | -8.2584 | 123a | -1.6247 | 1.52 |
| 118a | -7.5667 | 126a | -0.0763 | 1.05 |
| 119a | -6.7961 | 126a | -0.0763 | 4.8 |
| 119a | -6.7961 | 128a | 0.5040 | 4.56 |
| 119a | -6.7961 | 129a | 0.6994 | 18.32 |
| 119a | -6.7961 | 131a | 1.0752 | 10.04 |
| 120a | -6.0663 | 126a | -0.0763 | 12.68 |
29 triplet∆E (eV): 5.15Osc. strength : 8.50E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 5.97 |
| 112a | -9.2032 | 122a | -2.5547 | 7.3 |
| 113a | -8.9330 | 122a | -2.5547 | 3.49 |
| 114a | -8.7820 | 122a | -2.5547 | 14.93 |
| 115a | -8.6429 | 122a | -2.5547 | 1.19 |
| 116a | -8.2584 | 122a | -2.5547 | 2.67 |
| 117a | -7.8937 | 123a | -1.6247 | 3.62 |
| 120a | -6.0663 | 126a | -0.0763 | 4.68 |
| 120a | -6.0663 | 127a | 0.1983 | 1.22 |
| 120a | -6.0663 | 128a | 0.5040 | 2.46 |
Warning: Σc2i < 50 %
30 triplet∆E (eV): 5.28Osc. strength : 9.79E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.1558 | 122a | -2.5547 | 8.54 |
| 111a | -9.6011 | 122a | -2.5547 | 3.26 |
| 112a | -9.2032 | 122a | -2.5547 | 4.92 |
| 112a | -9.2032 | 123a | -1.6247 | 3.37 |
| 113a | -8.9330 | 122a | -2.5547 | 4.37 |
| 114a | -8.7820 | 123a | -1.6247 | 4.58 |
| 115a | -8.6429 | 122a | -2.5547 | 11.4 |
| 115a | -8.6429 | 123a | -1.6247 | 9.39 |
| 116a | -8.2584 | 123a | -1.6247 | 9.12 |
| 117a | -7.8937 | 123a | -1.6247 | 2.19 |
31 triplet∆E (eV): 5.29Osc. strength : 2.34E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.9330 | 122a | -2.5547 | 4.02 |
| 114a | -8.7820 | 122a | -2.5547 | 1.11 |
| 119a | -6.7961 | 126a | -0.0763 | 4.05 |
| 119a | -6.7961 | 128a | 0.5040 | 1.5 |
| 119a | -6.7961 | 130a | 0.9030 | 1.13 |
| 120a | -6.0663 | 126a | -0.0763 | 3.43 |
| 120a | -6.0663 | 127a | 0.1983 | 1.72 |
| 120a | -6.0663 | 129a | 0.6994 | 4.27 |
| 120a | -6.0663 | 131a | 1.0752 | 34.73 |
| 121a | -6.0235 | 128a | 0.5040 | 1.32 |
32 triplet∆E (eV): 5.32Osc. strength : 1.37E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8937 | 123a | -1.6247 | 4.6 |
| 119a | -6.7961 | 126a | -0.0763 | 2.17 |
| 119a | -6.7961 | 128a | 0.5040 | 3.98 |
| 119a | -6.7961 | 129a | 0.6994 | 9.7 |
| 120a | -6.0663 | 125a | -0.2955 | 1.81 |
| 120a | -6.0663 | 127a | 0.1983 | 1.2 |
| 120a | -6.0663 | 128a | 0.5040 | 1.96 |
| 120a | -6.0663 | 131a | 1.0752 | 9.49 |
| 120a | -6.0663 | 133a | 1.4661 | 1.38 |
| 121a | -6.0235 | 126a | -0.0763 | 5.3 |
Warning: Σc2i < 50 %
33 triplet∆E (eV): 5.33Osc. strength : 1.30E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2032 | 122a | -2.5547 | 3.54 |
| 113a | -8.9330 | 122a | -2.5547 | 21.09 |
| 115a | -8.6429 | 122a | -2.5547 | 1.15 |
| 119a | -6.7961 | 126a | -0.0763 | 5.84 |
| 119a | -6.7961 | 129a | 0.6994 | 8.26 |
| 120a | -6.0663 | 126a | -0.0763 | 4.99 |
| 120a | -6.0663 | 128a | 0.5040 | 2.2 |
| 120a | -6.0663 | 129a | 0.6994 | 2.27 |
| 120a | -6.0663 | 130a | 0.9030 | 10.25 |
| 120a | -6.0663 | 131a | 1.0752 | 6.28 |
34 triplet∆E (eV): 5.36Osc. strength : 4.32E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2032 | 122a | -2.5547 | 2.85 |
| 113a | -8.9330 | 122a | -2.5547 | 26.98 |
| 115a | -8.6429 | 122a | -2.5547 | 1.53 |
| 115a | -8.6429 | 123a | -1.6247 | 1.67 |
| 116a | -8.2584 | 123a | -1.6247 | 1.58 |
| 117a | -7.8937 | 123a | -1.6247 | 24.09 |
| 119a | -6.7961 | 126a | -0.0763 | 5.6 |
| 119a | -6.7961 | 129a | 0.6994 | 5.81 |
| 120a | -6.0663 | 126a | -0.0763 | 2.09 |
| 120a | -6.0663 | 130a | 0.9030 | 2.03 |
35 triplet∆E (eV): 5.46Osc. strength : 2.62E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.1558 | 122a | -2.5547 | 1.02 |
| 111a | -9.6011 | 123a | -1.6247 | 11.12 |
| 112a | -9.2032 | 122a | -2.5547 | 2.57 |
| 112a | -9.2032 | 123a | -1.6247 | 4.33 |
| 113a | -8.9330 | 122a | -2.5547 | 3.71 |
| 116a | -8.2584 | 123a | -1.6247 | 49.46 |
| 118a | -7.5667 | 125a | -0.2955 | 1.48 |
| 118a | -7.5667 | 126a | -0.0763 | 3.51 |
| 120a | -6.0663 | 130a | 0.9030 | 1.39 |
| 120a | -6.0663 | 131a | 1.0752 | 2.75 |
36 triplet∆E (eV): 5.50Osc. strength : 1.62E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 1.96 |
| 113a | -8.9330 | 122a | -2.5547 | 2.2 |
| 114a | -8.7820 | 122a | -2.5547 | 1.73 |
| 115a | -8.6429 | 126a | -0.0763 | 1.35 |
| 116a | -8.2584 | 124a | -0.6502 | 1.82 |
| 116a | -8.2584 | 126a | -0.0763 | 1.19 |
| 118a | -7.5667 | 124a | -0.6502 | 34.04 |
| 118a | -7.5667 | 125a | -0.2955 | 2.14 |
| 118a | -7.5667 | 126a | -0.0763 | 6.04 |
| 118a | -7.5667 | 127a | 0.1983 | 6.85 |
37 triplet∆E (eV): 5.51Osc. strength : 2.96E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.9330 | 122a | -2.5547 | 1.46 |
| 118a | -7.5667 | 124a | -0.6502 | 7.78 |
| 118a | -7.5667 | 126a | -0.0763 | 1.96 |
| 118a | -7.5667 | 127a | 0.1983 | 1.48 |
| 119a | -6.7961 | 125a | -0.2955 | 3.29 |
| 119a | -6.7961 | 126a | -0.0763 | 19.13 |
| 119a | -6.7961 | 127a | 0.1983 | 7.16 |
| 119a | -6.7961 | 128a | 0.5040 | 27.12 |
| 119a | -6.7961 | 130a | 0.9030 | 2.97 |
| 119a | -6.7961 | 132a | 1.3393 | 1.07 |
38 triplet∆E (eV): 5.57Osc. strength : 1.89E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 123a | -1.6247 | 1.3 |
| 112a | -9.2032 | 122a | -2.5547 | 2.03 |
| 116a | -8.2584 | 123a | -1.6247 | 3.98 |
| 118a | -7.5667 | 124a | -0.6502 | 1.55 |
| 118a | -7.5667 | 126a | -0.0763 | 1.27 |
| 119a | -6.7961 | 124a | -0.6502 | 1.29 |
| 119a | -6.7961 | 125a | -0.2955 | 1.22 |
| 119a | -6.7961 | 126a | -0.0763 | 1.09 |
| 119a | -6.7961 | 127a | 0.1983 | 8.77 |
| 119a | -6.7961 | 129a | 0.6994 | 1.59 |
Warning: Σc2i < 50 %
39 triplet∆E (eV): 5.64Osc. strength : 1.53E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 109a | -10.3278 | 122a | -2.5547 | 1.01 |
| 111a | -9.6011 | 122a | -2.5547 | 23.8 |
| 112a | -9.2032 | 122a | -2.5547 | 42.96 |
| 113a | -8.9330 | 122a | -2.5547 | 5.87 |
| 116a | -8.2584 | 123a | -1.6247 | 4.89 |
| 117a | -7.8937 | 123a | -1.6247 | 6.63 |
| 118a | -7.5667 | 124a | -0.6502 | 3.25 |
| 119a | -6.7961 | 127a | 0.1983 | 1.03 |
| 119a | -6.7961 | 128a | 0.5040 | 1.1 |
40 triplet∆E (eV): 5.66Osc. strength : 4.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6011 | 122a | -2.5547 | 2.16 |
| 118a | -7.5667 | 124a | -0.6502 | 1.37 |
| 119a | -6.7961 | 124a | -0.6502 | 4.25 |
| 119a | -6.7961 | 127a | 0.1983 | 36.9 |
| 119a | -6.7961 | 128a | 0.5040 | 25.39 |
| 119a | -6.7961 | 129a | 0.6994 | 3.05 |
| 119a | -6.7961 | 130a | 0.9030 | 2.65 |
| 119a | -6.7961 | 132a | 1.3393 | 1.73 |
| 119a | -6.7961 | 133a | 1.4661 | 1.15 |
| 120a | -6.0663 | 130a | 0.9030 | 1.84 |
Final results
| Total Energy | -20559.93696232 | Eh |
| Final Single Point Energy | -20559.88674508 | |
| CPCM Dielectric | -0.0397464 | Eh |
| Nuclear Repulsion | 4112.88492922 | Eh |
Report data
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