GENERAL INFO

Title: /Testing_functionals_for_UV 1_PBE_Open_UV_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321375
Program: Orca 5.0.4 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Single point
Method: DFT ( PBE )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.396633
C1 C6 1.392814
C1 H22 1.090281
C2 H23 1.090229
C2 C3 1.399189
C3 C4 1.391147
C3 H24 1.090449
C4 H25 1.089543
C4 C5 1.410197
C5 C7 1.456368
C5 C6 1.409805
C6 H26 1.091239
C7 H27 1.095404
C7 C8 1.361364
C8 C11 1.461507
C8 C9 1.487358
C9 O13 1.204052
C9 O10 1.398229
O10 C12 1.402869
C11 C15 1.369354
C11 C12 1.486244
C12 O14 1.206658
C15 C16 1.447427
C15 H28 1.093044
C16 C17 1.417444
C16 C21 1.413933
C17 C18 1.389299
C17 H29 1.091828
C18 C19 1.397801
C18 H30 1.090242
C19 H31 1.090539
C19 C20 1.398597
C20 C21 1.391016
C20 H32 1.090471
C21 H33 1.086865

Solvation input

CPCM Dielectric -0.01620826Eh

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 -918.06819167 Eh
Nuclear Repulsion 1477.80649843 Eh
Electronic Energy -2395.87469010 Eh
One Electron Energy -4181.66017100 Eh
Two Electron Energy 1785.78548090 Eh
Potential Energy -1832.03461502 Eh
Kinetic Energy 913.96642335 Eh
Virial Ratio 2.00448788
Dispersion correction -0.044615190 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.25604 11.23118 -3.02486
y -11.52855 9.38854 -2.14001
z 1.61756 -1.21479 0.40278
μ [Debye] 9.47367

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 -33.738863 0.00 0 0.0000
1 singlet -33.638864 2.72 21947 455.646 4.52E-01 1.59 -2.03 3.08E-01 2.60
2 singlet -33.624957 3.10 24999 400.016 9.43E-02 -1.02 4.42E-01 -4.26E-02 1.11
3 singlet -33.621424 3.20 25775 387.980 3.92E-02 2.19E-01 -6.73E-01 -1.77E-02 7.08E-01
4 singlet -33.620445 3.22 25990 384.774 4.59E-02 -7.50E-01 -4.71E-02 1.28E-01 7.63E-01
5 singlet -33.619073 3.26 26291 380.367 3.39E-03 -5.82E-02 1.66E-01 1.06E-01 2.06E-01
6 singlet -33.601154 3.75 30223 330.873 1.00E-02 -2.81E-01 -1.70E-01 2.86E-02 3.30E-01
7 singlet -33.597219 3.85 31087 321.681 8.36E-02 -4.23E-01 -8.40E-01 -3.39E-02 9.41E-01
8 singlet -33.596200 3.88 31311 319.383 4.17E-01 1.26 1.66 -1.45E-01 2.09
9 singlet -33.595118 3.91 31548 316.979 1.06E-01 -5.63E-01 -8.68E-01 1.89E-01 1.05
10 singlet -33.593412 3.96 31923 313.261 3.84E-02 -3.84E-01 4.96E-01 -5.29E-02 6.29E-01
11 singlet -33.586829 4.14 33367 299.696 7.73E-02 8.61E-01 -7.12E-02 1.29E-01 8.73E-01
12 singlet -33.579540 4.34 34967 285.986 7.73E-02 5.21E-01 -6.59E-01 -1.45E-01 8.53E-01
13 singlet -33.577865 4.38 35335 283.009 1.80E-02 1.55E-01 3.75E-01 -5.77E-02 4.10E-01
14 singlet -33.577099 4.40 35503 281.670 2.17E-02 -3.86E-01 -1.09E-01 2.00E-01 4.49E-01
15 singlet -33.572010 4.54 36620 273.079 3.45E-04 5.54E-02 -4.47E-03 3.91E-03 5.57E-02
16 singlet -33.566369 4.69 37858 264.149 4.78E-03 1.79E-01 9.55E-02 -1.49E-02 2.03E-01
17 singlet -33.565729 4.71 37998 263.172 1.13E-02 2.93E-01 9.79E-02 4.93E-02 3.13E-01
18 singlet -33.564432 4.75 38283 261.215 1.37E-01 6.09E-01 9.01E-01 -4.38E-02 1.08
19 singlet -33.560605 4.85 39123 255.608 3.23E-02 3.23E-02 -5.15E-01 7.22E-02 5.21E-01
20 singlet -33.555386 4.99 40268 248.337 9.87E-02 -1.65E-01 8.81E-01 -5.17E-02 8.98E-01
21 singlet -33.553840 5.03 40608 246.261 7.12E-02 -4.46E-01 -6.14E-01 -2.26E-02 7.59E-01
22 singlet -33.551446 5.10 41133 243.117 1.64E-02 4.55E-02 3.59E-01 1.32E-02 3.62E-01
23 singlet -33.550680 5.12 41301 242.127 1.05E-03 8.75E-02 -1.51E-03 -2.73E-02 9.17E-02
24 singlet -33.548176 5.19 41851 238.947 4.56E-03 1.19E-01 1.04E-01 -1.04E-01 1.89E-01
25 singlet -33.548063 5.19 41876 238.805 7.04E-04 -5.29E-02 -5.06E-02 1.25E-02 7.44E-02
26 singlet -33.547633 5.20 41970 238.268 3.49E-03 1.31E-01 -1.00E-01 -6.40E-04 1.65E-01
27 singlet -33.545934 5.25 42343 236.170 3.89E-04 -3.40E-02 3.10E-02 3.00E-02 5.50E-02
28 singlet -33.540105 5.41 43622 229.244 5.64E-03 1.17E-01 1.50E-01 -7.87E-02 2.06E-01
29 singlet -33.539374 5.43 43783 228.404 2.92E-03 -8.77E-02 -1.17E-01 2.07E-02 1.48E-01
30 singlet -33.539091 5.44 43845 228.080 1.18E-03 5.11E-02 -7.38E-02 -2.88E-02 9.43E-02
31 singlet -33.535990 5.52 44525 224.594 1.00E-01 -5.81E-01 -6.26E-01 1.20E-01 8.63E-01
32 singlet -33.535424 5.54 44649 223.969 3.22E-02 4.34E-01 2.19E-01 2.80E-02 4.87E-01
33 singlet -33.534541 5.56 44843 223.001 5.95E-02 6.06E-01 2.55E-01 -6.27E-02 6.61E-01
34 singlet -33.533622 5.58 45045 222.003 4.66E-02 -5.60E-01 -1.11E-01 1.20E-01 5.83E-01
35 singlet -33.532526 5.61 45285 220.824 5.44E-02 -3.73E-01 -5.05E-01 3.39E-02 6.29E-01
36 singlet -33.528254 5.73 46223 216.344 6.71E-03 1.34E-01 -1.65E-01 -4.92E-02 2.18E-01
37 singlet -33.527477 5.75 46394 215.549 1.17E-02 1.41E-01 -2.51E-01 -1.23E-02 2.88E-01
38 singlet -33.526685 5.77 46567 214.745 4.47E-04 -4.12E-02 -2.79E-02 2.61E-02 5.63E-02
39 singlet -33.525673 5.80 46790 213.725 4.95E-03 -1.48E-01 -6.80E-02 9.08E-02 1.86E-01
40 singlet -33.525223 5.81 46888 213.275 1.86E-02 -2.75E-01 -2.33E-01 2.93E-02 3.62E-01
41 singlet -33.524151 5.84 47124 212.210 1.91E-03 9.93E-02 4.13E-02 -4.21E-02 1.15E-01
42 singlet -33.522297 5.89 47530 210.394 7.46E-03 -1.55E-01 1.45E-01 -8.00E-02 2.27E-01
43 singlet -33.521595 5.91 47684 209.714 1.68E-02 3.27E-01 -8.44E-02 3.81E-02 3.40E-01
44 singlet -33.518675 5.99 48325 206.933 7.18E-03 -5.22E-02 -1.62E-01 -1.40E-01 2.21E-01
45 singlet -33.517788 6.02 48520 206.102 4.08E-02 4.39E-01 -1.60E-01 -2.41E-01 5.26E-01
46 singlet -33.517078 6.03 48676 205.443 3.07E-02 1.66E-01 4.17E-01 -7.79E-02 4.56E-01
47 singlet -33.516127 6.06 48885 204.565 7.14E-02 -6.81E-01 5.16E-02 -1.15E-01 6.93E-01
48 singlet -33.513461 6.13 49470 202.146 2.11E-02 -1.37E-01 3.47E-01 -3.15E-02 3.74E-01
49 singlet -33.511782 6.18 49838 200.652 1.30E-01 3.06E-01 -8.74E-01 -7.00E-02 9.29E-01
50 singlet -33.509692 6.24 50297 198.821 1.05E-01 -8.16E-01 1.44E-01 -4.56E-02 8.30E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.72Osc. strength : 4.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -7.5792 72a -3.5702 1.67
69a -6.6530 72a -3.5702 4.06
70a -6.6206 72a -3.5702 1.69
71a -5.6504 72a -3.5702 87.76

2 singlet∆E (eV): 3.10Osc. strength : 9.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -6.6597 72a -3.5702 8.62
69a -6.6530 72a -3.5702 28.8
70a -6.6206 72a -3.5702 6.09
71a -5.6504 72a -3.5702 3.93
71a -5.6504 73a -2.8380 48.78

3 singlet∆E (eV): 3.20Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -6.8304 72a -3.5702 8.09
68a -6.6597 72a -3.5702 35.07
68a -6.6597 73a -2.8380 1.9
69a -6.6530 72a -3.5702 2.84
70a -6.6206 72a -3.5702 47.43
71a -5.6504 73a -2.8380 1.42
71a -5.6504 74a -1.5188 1.11

4 singlet∆E (eV): 3.22Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -6.8304 72a -3.5702 35.25
68a -6.6597 72a -3.5702 41.29
69a -6.6530 72a -3.5702 1.59
70a -6.6206 72a -3.5702 5.49
71a -5.6504 73a -2.8380 13.3

5 singlet∆E (eV): 3.26Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -6.8304 72a -3.5702 12.07
68a -6.6597 72a -3.5702 8.36
69a -6.6530 72a -3.5702 40.44
70a -6.6206 72a -3.5702 30.88
70a -6.6206 73a -2.8380 2.26
71a -5.6504 73a -2.8380 1.84
71a -5.6504 75a -1.4482 1.72

6 singlet∆E (eV): 3.75Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -7.2903 72a -3.5702 90.09
69a -6.6530 73a -2.8380 5.99
70a -6.6206 73a -2.8380 1.68

7 singlet∆E (eV): 3.85Osc. strength : 8.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -6.8304 72a -3.5702 5.68
69a -6.6530 72a -3.5702 5.17
69a -6.6530 73a -2.8380 5.81
70a -6.6206 73a -2.8380 71.5
71a -5.6504 73a -2.8380 3.86
71a -5.6504 75a -1.4482 3.65
71a -5.6504 76a -1.1992 1.58

8 singlet∆E (eV): 3.88Osc. strength : 4.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -8.6585 72a -3.5702 1.04
61a -8.5640 72a -3.5702 1.02
65a -7.5792 72a -3.5702 1.32
67a -6.8304 72a -3.5702 23.63
68a -6.6597 73a -2.8380 16.06
69a -6.6530 72a -3.5702 8.54
69a -6.6530 73a -2.8380 6.39
70a -6.6206 72a -3.5702 3.29
70a -6.6206 73a -2.8380 7.38
71a -5.6504 73a -2.8380 15.65

9 singlet∆E (eV): 3.91Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -6.8304 72a -3.5702 5.69
68a -6.6597 72a -3.5702 1.75
68a -6.6597 73a -2.8380 67.67
69a -6.6530 72a -3.5702 2.85
69a -6.6530 73a -2.8380 1.22
70a -6.6206 73a -2.8380 4.04
71a -5.6504 73a -2.8380 3.91
71a -5.6504 74a -1.5188 6.01
71a -5.6504 76a -1.1992 2.18

10 singlet∆E (eV): 3.96Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -7.5792 72a -3.5702 1.39
66a -7.2903 72a -3.5702 6.85
67a -6.8304 73a -2.8380 4.09
68a -6.6597 73a -2.8380 4.63
69a -6.6530 73a -2.8380 73
70a -6.6206 73a -2.8380 7.61

11 singlet∆E (eV): 4.14Osc. strength : 7.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -7.5792 72a -3.5702 7
67a -6.8304 73a -2.8380 83.1
69a -6.6530 73a -2.8380 2.05
71a -5.6504 74a -1.5188 1.33
71a -5.6504 76a -1.1992 1.28

12 singlet∆E (eV): 4.34Osc. strength : 7.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -7.5792 72a -3.5702 8.24
67a -6.8304 74a -1.5188 1.62
68a -6.6597 73a -2.8380 5.3
68a -6.6597 76a -1.1992 1.9
69a -6.6530 74a -1.5188 2.04
71a -5.6504 74a -1.5188 72.93
71a -5.6504 77a -0.9869 1.84

13 singlet∆E (eV): 4.38Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -8.4078 72a -3.5702 1.28
65a -7.5792 72a -3.5702 53.15
67a -6.8304 73a -2.8380 6.23
71a -5.6504 74a -1.5188 8.08
71a -5.6504 75a -1.4482 2.64
71a -5.6504 77a -0.9869 18.7

14 singlet∆E (eV): 4.40Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -7.5792 72a -3.5702 2.22
67a -6.8304 75a -1.4482 1.56
69a -6.6530 75a -1.4482 1.5
70a -6.6206 72a -3.5702 1.04
70a -6.6206 73a -2.8380 2.15
70a -6.6206 76a -1.1992 1.21
71a -5.6504 75a -1.4482 82.5

15 singlet∆E (eV): 4.54Osc. strength : 3.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -7.2903 73a -2.8380 93.7
71a -5.6504 76a -1.1992 4.11

16 singlet∆E (eV): 4.69Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -8.2555 72a -3.5702 20.6
64a -8.1078 72a -3.5702 47.09
65a -7.5792 73a -2.8380 20.74
66a -7.2903 73a -2.8380 1.39
71a -5.6504 76a -1.1992 5.49
71a -5.6504 77a -0.9869 2.07

17 singlet∆E (eV): 4.71Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -8.2555 72a -3.5702 75.14
64a -8.1078 72a -3.5702 4.96
65a -7.5792 73a -2.8380 12.33
71a -5.6504 76a -1.1992 5.16

18 singlet∆E (eV): 4.75Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -8.4078 72a -3.5702 3.82
63a -8.2555 72a -3.5702 3.24
64a -8.1078 72a -3.5702 34.61
65a -7.5792 73a -2.8380 10.68
66a -7.2903 73a -2.8380 1.65
67a -6.8304 72a -3.5702 1.54
69a -6.6530 72a -3.5702 1.03
71a -5.6504 73a -2.8380 1.76
71a -5.6504 76a -1.1992 35.38

19 singlet∆E (eV): 4.85Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -8.4078 72a -3.5702 77.71
64a -8.1078 72a -3.5702 1.19
65a -7.5792 73a -2.8380 2.12
71a -5.6504 77a -0.9869 15.09

20 singlet∆E (eV): 4.99Osc. strength : 9.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -8.6585 72a -3.5702 6.33
62a -8.4078 72a -3.5702 6.96
64a -8.1078 72a -3.5702 5.16
65a -7.5792 72a -3.5702 6.23
65a -7.5792 73a -2.8380 11.39
67a -6.8304 72a -3.5702 1.03
67a -6.8304 76a -1.1992 1.98
69a -6.6530 74a -1.5188 3.6
69a -6.6530 76a -1.1992 2.97
69a -6.6530 77a -0.9869 1.44

21 singlet∆E (eV): 5.03Osc. strength : 7.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -8.6585 72a -3.5702 3.61
61a -8.5640 72a -3.5702 38.6
62a -8.4078 72a -3.5702 5.25
64a -8.1078 72a -3.5702 1.69
65a -7.5792 72a -3.5702 1.53
65a -7.5792 73a -2.8380 15.65
67a -6.8304 76a -1.1992 1.45
67a -6.8304 77a -0.9869 1.08
69a -6.6530 76a -1.1992 1.64
69a -6.6530 77a -0.9869 1.1

22 singlet∆E (eV): 5.10Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -8.7189 72a -3.5702 1.25
60a -8.6585 72a -3.5702 33.8
61a -8.5640 72a -3.5702 26.86
61a -8.5640 73a -2.8380 1.21
62a -8.4078 72a -3.5702 3.33
65a -7.5792 72a -3.5702 2.93
65a -7.5792 73a -2.8380 8.19
67a -6.8304 76a -1.1992 2.06
69a -6.6530 76a -1.1992 1.79
70a -6.6206 74a -1.5188 1.03

23 singlet∆E (eV): 5.12Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -6.6597 74a -1.5188 10.65
69a -6.6530 74a -1.5188 7.95
70a -6.6206 74a -1.5188 73.33
70a -6.6206 75a -1.4482 5.46

24 singlet∆E (eV): 5.19Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -8.7189 72a -3.5702 34.19
60a -8.6585 72a -3.5702 3.44
67a -6.8304 74a -1.5188 11.54
68a -6.6597 74a -1.5188 1.78
69a -6.6530 74a -1.5188 42.83
70a -6.6206 74a -1.5188 2.62

25 singlet∆E (eV): 5.19Osc. strength : 7.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -8.7189 72a -3.5702 58.41
60a -8.6585 72a -3.5702 2.63
67a -6.8304 74a -1.5188 6.72
68a -6.6597 74a -1.5188 1.11
69a -6.6530 74a -1.5188 25.29
70a -6.6206 74a -1.5188 1.46

26 singlet∆E (eV): 5.20Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -6.6597 74a -1.5188 4.2
68a -6.6597 75a -1.4482 77.65
70a -6.6206 74a -1.5188 1.33
70a -6.6206 75a -1.4482 14.8

27 singlet∆E (eV): 5.25Osc. strength : 3.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -6.8304 75a -1.4482 11.59
68a -6.6597 75a -1.4482 6.78
69a -6.6530 75a -1.4482 62.22
70a -6.6206 75a -1.4482 13.05
70a -6.6206 76a -1.1992 1.62

28 singlet∆E (eV): 5.41Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -6.8304 74a -1.5188 51.14
67a -6.8304 75a -1.4482 2.03
68a -6.6597 76a -1.1992 13.35
69a -6.6530 74a -1.5188 4.54
70a -6.6206 76a -1.1992 25.08

29 singlet∆E (eV): 5.43Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -8.2555 73a -2.8380 96.65

30 singlet∆E (eV): 5.44Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -8.2555 73a -2.8380 1.46
67a -6.8304 74a -1.5188 3.73
67a -6.8304 75a -1.4482 47.92
68a -6.6597 76a -1.1992 17.3
69a -6.6530 75a -1.4482 3.5
69a -6.6530 76a -1.1992 3.75
70a -6.6206 76a -1.1992 19.47

31 singlet∆E (eV): 5.52Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -9.6482 72a -3.5702 1.35
58a -9.2826 72a -3.5702 1.88
59a -8.7189 72a -3.5702 2.17
60a -8.6585 72a -3.5702 15.75
61a -8.5640 72a -3.5702 8.43
62a -8.4078 73a -2.8380 15.27
65a -7.5792 73a -2.8380 2.42
67a -6.8304 75a -1.4482 1.65
67a -6.8304 76a -1.1992 11.12
67a -6.8304 77a -0.9869 1.42

32 singlet∆E (eV): 5.54Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -9.2826 72a -3.5702 1.03
60a -8.6585 72a -3.5702 6.09
61a -8.5640 72a -3.5702 3.53
62a -8.4078 73a -2.8380 8.09
67a -6.8304 74a -1.5188 1.1
67a -6.8304 75a -1.4482 11.88
67a -6.8304 76a -1.1992 7.16
68a -6.6597 76a -1.1992 6.49
68a -6.6597 77a -0.9869 1.8
69a -6.6530 76a -1.1992 3.24

33 singlet∆E (eV): 5.56Osc. strength : 5.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -8.6585 72a -3.5702 3.24
61a -8.5640 72a -3.5702 1.93
62a -8.4078 73a -2.8380 12.09
67a -6.8304 75a -1.4482 6.8
67a -6.8304 76a -1.1992 10.34
69a -6.6530 75a -1.4482 1.47
69a -6.6530 76a -1.1992 30.94
69a -6.6530 77a -0.9869 6.39
70a -6.6206 76a -1.1992 1.46
70a -6.6206 77a -0.9869 19.78

34 singlet∆E (eV): 5.58Osc. strength : 4.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -8.4078 73a -2.8380 3.41
67a -6.8304 74a -1.5188 6.72
68a -6.6597 74a -1.5188 2.94
68a -6.6597 76a -1.1992 20.49
68a -6.6597 77a -0.9869 49.52
69a -6.6530 74a -1.5188 2.11
70a -6.6206 74a -1.5188 1.62
70a -6.6206 76a -1.1992 3.36
70a -6.6206 77a -0.9869 3.46

35 singlet∆E (eV): 5.61Osc. strength : 5.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -9.6482 72a -3.5702 1.84
58a -9.2826 72a -3.5702 5
60a -8.6585 72a -3.5702 7.76
61a -8.5640 72a -3.5702 4.61
61a -8.5640 73a -2.8380 1.32
62a -8.4078 73a -2.8380 57.32
65a -7.5792 73a -2.8380 2.06
67a -6.8304 77a -0.9869 1.64
68a -6.6597 77a -0.9869 4.78
69a -6.6530 77a -0.9869 5.62

36 singlet∆E (eV): 5.73Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -8.6585 73a -2.8380 2.06
61a -8.5640 73a -2.8380 8.62
64a -8.1078 73a -2.8380 19.47
66a -7.2903 74a -1.5188 1.86
67a -6.8304 76a -1.1992 3.13
67a -6.8304 77a -0.9869 8.8
68a -6.6597 77a -0.9869 1.66
69a -6.6530 77a -0.9869 31.59
70a -6.6206 77a -0.9869 8.76
71a -5.6504 78a 0.2958 8.8

37 singlet∆E (eV): 5.75Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -9.2826 72a -3.5702 7.11
61a -8.5640 73a -2.8380 33.72
64a -8.1078 73a -2.8380 10.94
66a -7.2903 74a -1.5188 6.02
67a -6.8304 77a -0.9869 9.23
69a -6.6530 77a -0.9869 13.14
70a -6.6206 77a -0.9869 7.22
71a -5.6504 78a 0.2958 6.59

38 singlet∆E (eV): 5.77Osc. strength : 4.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -9.2826 72a -3.5702 5.12
61a -8.5640 73a -2.8380 2.56
66a -7.2903 74a -1.5188 84.54
67a -6.8304 77a -0.9869 2.05
68a -6.6597 77a -0.9869 2.58
69a -6.6530 77a -0.9869 1.77

39 singlet∆E (eV): 5.80Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -9.6482 72a -3.5702 1.62
58a -9.2826 72a -3.5702 39.73
60a -8.6585 72a -3.5702 1.43
60a -8.6585 73a -2.8380 12.03
61a -8.5640 73a -2.8380 9.77
64a -8.1078 73a -2.8380 8.44
66a -7.2903 74a -1.5188 2.71
67a -6.8304 76a -1.1992 1.9
67a -6.8304 77a -0.9869 7.17
69a -6.6530 77a -0.9869 2.31

40 singlet∆E (eV): 5.81Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -9.2826 72a -3.5702 31.76
60a -8.6585 73a -2.8380 25.25
61a -8.5640 72a -3.5702 1.26
61a -8.5640 73a -2.8380 24.66
64a -8.1078 73a -2.8380 1.89
67a -6.8304 76a -1.1992 2.9

41 singlet∆E (eV): 5.84Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -7.2903 75a -1.4482 90.2
68a -6.6597 77a -0.9869 1.15
69a -6.6530 77a -0.9869 2.67
70a -6.6206 77a -0.9869 2.75

42 singlet∆E (eV): 5.89Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -8.7189 73a -2.8380 58.42
60a -8.6585 73a -2.8380 22.84
61a -8.5640 73a -2.8380 2.21
67a -6.8304 76a -1.1992 8.69
67a -6.8304 77a -0.9869 1.4
69a -6.6530 76a -1.1992 1.71

43 singlet∆E (eV): 5.91Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -8.7189 73a -2.8380 36.22
60a -8.6585 73a -2.8380 15.53
61a -8.5640 73a -2.8380 2.43
65a -7.5792 74a -1.5188 1.03
65a -7.5792 77a -0.9869 2.32
67a -6.8304 76a -1.1992 26.18
67a -6.8304 77a -0.9869 1.12
69a -6.6530 76a -1.1992 6.45
71a -5.6504 77a -0.9869 1.06

44 singlet∆E (eV): 5.99Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -8.6585 73a -2.8380 1.38
65a -7.5792 74a -1.5188 61.41
65a -7.5792 75a -1.4482 2.07
67a -6.8304 77a -0.9869 3.15
68a -6.6597 76a -1.1992 8.13
68a -6.6597 77a -0.9869 6.32
70a -6.6206 77a -0.9869 7.41

45 singlet∆E (eV): 6.02Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -7.5792 74a -1.5188 4.02
65a -7.5792 75a -1.4482 53.54
66a -7.2903 75a -1.4482 3.87
67a -6.8304 74a -1.5188 1.05
67a -6.8304 75a -1.4482 1.79
67a -6.8304 77a -0.9869 2.37
68a -6.6597 77a -0.9869 8.46
69a -6.6530 76a -1.1992 1.34
69a -6.6530 77a -0.9869 3.75
70a -6.6206 75a -1.4482 1.28

46 singlet∆E (eV): 6.03Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -9.6482 72a -3.5702 14.5
60a -8.6585 73a -2.8380 4.21
64a -8.1078 73a -2.8380 2.67
65a -7.5792 74a -1.5188 1.04
65a -7.5792 75a -1.4482 2.5
65a -7.5792 76a -1.1992 5.53
66a -7.2903 76a -1.1992 15.88
67a -6.8304 77a -0.9869 27.5
68a -6.6597 76a -1.1992 1.04
69a -6.6530 75a -1.4482 3.2

47 singlet∆E (eV): 6.06Osc. strength : 7.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -9.6163 72a -3.5702 63.26
59a -8.7189 73a -2.8380 1.13
60a -8.6585 73a -2.8380 3.86
61a -8.5640 73a -2.8380 2.16
64a -8.1078 73a -2.8380 1.93
67a -6.8304 76a -1.1992 1.99
67a -6.8304 77a -0.9869 3.09
68a -6.6597 74a -1.5188 7.91
68a -6.6597 75a -1.4482 1.27
70a -6.6206 74a -1.5188 1.86

48 singlet∆E (eV): 6.13Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -9.6482 72a -3.5702 4.55
65a -7.5792 76a -1.1992 5.2
66a -7.2903 76a -1.1992 76.24
67a -6.8304 77a -0.9869 1.94
69a -6.6530 77a -0.9869 1.73
70a -6.6206 75a -1.4482 2.27
71a -5.6504 78a 0.2958 2.21

49 singlet∆E (eV): 6.18Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -10.2887 72a -3.5702 2.9
55a -9.8736 72a -3.5702 1.33
60a -8.6585 73a -2.8380 1.35
64a -8.1078 73a -2.8380 25.35
64a -8.1078 76a -1.1992 7.05
66a -7.2903 76a -1.1992 2.31
67a -6.8304 76a -1.1992 1.14
71a -5.6504 78a 0.2958 44.51
71a -5.6504 79a 0.7243 4.9

50 singlet∆E (eV): 6.24Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -10.1201 72a -3.5702 2.71
56a -9.6482 72a -3.5702 2.53
57a -9.6163 72a -3.5702 27.61
57a -9.6163 73a -2.8380 1.36
58a -9.2826 72a -3.5702 2.39
58a -9.2826 73a -2.8380 8.2
60a -8.6585 73a -2.8380 2.11
61a -8.5640 73a -2.8380 2.47
65a -7.5792 73a -2.8380 1.23
65a -7.5792 76a -1.1992 2.36

Final results

Total Energy -918.06819167 Eh
CPCM Dielectric -0.01620826 Eh
Nuclear Repulsion 1477.80649843 Eh
Dispersion correction -0.044615190 Eh

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