GENERAL INFO

Title: /Testing_functionals_for_UV 1_wB97x_Closed_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321365
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Single point
Method: DFT ( wB97X-D3BJ )

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 C6 1.341258
C1 H22 1.083949
C1 C2 1.459989
C2 H23 1.083580
C2 C3 1.332947
C3 C4 1.501870
C3 H24 1.083818
C4 C5 1.522457
C4 C15 1.548898
C4 H25 1.103737
C5 C7 1.348939
C5 C6 1.452604
C6 H26 1.084287
C7 H27 1.082559
C7 C8 1.439255
C8 C11 1.338792
C8 C9 1.491974
C9 O13 1.189679
C9 O10 1.380043
O10 C12 1.399302
C11 C12 1.482127
C11 C15 1.497429
C12 O14 1.188409
C15 H28 1.099124
C15 C16 1.515705
C16 C17 1.392718
C16 C21 1.389595
C17 C18 1.387010
C17 H29 1.085268
C18 C19 1.390420
C18 H30 1.083769
C19 C20 1.387641
C19 H31 1.083648
C20 H32 1.083838
C20 C21 1.389882
C21 H33 1.084856

Total SCF energy

Value Units
Total Energy -919.41491171 Eh
Nuclear Repulsion 1563.50738446 Eh
Electronic Energy -2482.92229617 Eh
One Electron Energy -4351.74577044 Eh
Two Electron Energy 1868.82347428 Eh
Potential Energy -1835.04488612 Eh
Kinetic Energy 915.62997441 Eh
Virial Ratio 2.00413370
Dispersion correction -0.089727850 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.39265 11.20296 -2.18969
y -11.02311 10.19065 -0.83247
z 5.54285 -4.72254 0.82031
μ [Debye] 6.30891

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 -33.788354 0.00 0 0.0000
1 singlet -33.664470 3.37 27189 367.796 2.32E-01 1.62 1.44E-01 -4.05E-01 1.67
2 singlet -33.629779 4.31 34803 287.334 6.92E-03 -2.10E-01 -8.27E-02 1.20E-01 2.55E-01
3 singlet -33.609829 4.86 39182 255.225 2.08E-01 -2.19E-01 1.27 -3.05E-01 1.32
4 singlet -33.605355 4.98 40164 248.984 2.38E-03 -1.31E-01 1.44E-02 4.54E-02 1.39E-01
5 singlet -33.597273 5.20 41937 238.453 3.35E-02 -5.38E-02 -4.66E-01 2.07E-01 5.13E-01
6 singlet -33.591688 5.35 43163 231.682 6.27E-02 -4.10E-01 5.55E-01 -4.42E-02 6.91E-01
7 singlet -33.583113 5.58 45045 222.002 1.96E-03 -9.16E-02 -7.73E-02 4.47E-03 1.19E-01
8 singlet -33.579363 5.69 45868 218.019 3.69E-03 9.29E-02 -1.32E-01 -1.68E-02 1.62E-01
9 singlet -33.561835 6.16 49715 201.148 4.58E-02 -4.46E-01 -2.82E-01 1.57E-01 5.50E-01
10 singlet -33.557400 6.28 50688 197.286 6.30E-02 -5.94E-01 2.37E-01 -1.51E-02 6.40E-01
11 singlet -33.555011 6.35 51213 195.265 8.96E-02 -5.10E-01 5.52E-01 1.03E-01 7.59E-01
12 singlet -33.547678 6.55 52822 189.316 2.10E-01 -7.40E-01 8.66E-01 -1.24E-01 1.14
13 singlet -33.543793 6.65 53675 186.309 2.35E-02 2.46E-02 -3.79E-01 -2.75E-03 3.79E-01
14 singlet -33.539332 6.78 54654 182.971 4.95E-02 -1.39E-01 5.27E-01 2.33E-03 5.46E-01
15 singlet -33.536120 6.86 55359 180.642 2.34E-01 7.16E-01 7.09E-01 -6.16E-01 1.18
16 singlet -33.533249 6.94 55989 178.609 8.66E-02 -6.79E-01 1.02E-01 1.94E-01 7.13E-01
17 singlet -33.529859 7.03 56733 176.266 2.60E-02 -1.71E-01 3.46E-01 -4.02E-02 3.88E-01
18 singlet -33.528632 7.07 57002 175.433 5.24E-03 1.21E-01 1.23E-01 -1.56E-02 1.74E-01
19 singlet -33.528498 7.07 57032 175.343 1.02E-02 1.04E-01 1.80E-01 1.25E-01 2.43E-01
20 singlet -33.526639 7.12 57440 174.097 1.82E-01 -6.83E-01 -5.28E-01 5.48E-01 1.02
21 singlet -33.520122 7.30 58870 169.868 6.51E-02 -6.02E-01 2.47E-02 2.36E-03 6.03E-01
22 singlet -33.517204 7.38 59510 168.040 2.71E-01 3.81E-01 -9.08E-01 -7.29E-01 1.22
23 singlet -33.513286 7.48 60370 165.646 4.68E-02 -3.22E-01 3.87E-01 -4.10E-02 5.05E-01
24 singlet -33.511233 7.54 60821 164.419 3.37E-01 -8.64E-01 1.01 -2.39E-01 1.35
25 singlet -33.509345 7.59 61235 163.306 1.24E-01 -4.97E-01 3.69E-01 -5.35E-01 8.19E-01
26 singlet -33.507510 7.64 61638 162.239 5.01E-01 2.73E-02 -1.55 -5.15E-01 1.63
27 singlet -33.505468 7.70 62086 161.068 5.02E-01 -2.19E-01 -1.16 1.12 1.63
28 singlet -33.502200 7.79 62803 159.229 2.92E-01 -4.48E-01 7.83E-01 8.46E-01 1.23
29 singlet -33.498250 7.89 63670 157.061 1.99E-02 -2.41E-01 2.08E-01 -4.12E-02 3.21E-01
30 singlet -33.497646 7.91 63803 156.734 5.18E-02 1.73E-01 3.55E-02 -4.85E-01 5.17E-01
31 singlet -33.494805 7.99 64426 155.218 2.65E-03 -9.48E-02 3.81E-02 -5.56E-02 1.16E-01
32 singlet -33.492688 8.05 64891 154.106 8.10E-03 8.67E-02 9.45E-03 -1.83E-01 2.02E-01
33 singlet -33.492155 8.06 65008 153.829 1.31E-02 3.94E-02 2.37E-01 9.32E-02 2.58E-01
34 singlet -33.491245 8.08 65208 153.358 4.19E-03 3.71E-02 8.29E-02 1.13E-01 1.45E-01
35 singlet -33.489253 8.14 65645 152.336 6.18E-02 -5.24E-01 1.44E-01 -1.18E-01 5.56E-01
36 singlet -33.487447 8.19 66041 151.422 6.10E-02 4.88E-01 -1.94E-01 1.68E-01 5.51E-01
37 singlet -33.486299 8.22 66293 150.846 7.29E-03 -8.62E-02 1.31E-02 1.69E-01 1.90E-01
38 singlet -33.484604 8.27 66665 150.005 2.14E-02 -2.52E-01 -1.62E-01 -1.25E-01 3.25E-01
39 singlet -33.484378 8.27 66715 149.893 2.62E-02 -1.90E-01 2.41E-01 -1.87E-01 3.59E-01
40 singlet -33.483166 8.30 66981 149.298 1.35E-02 2.45E-01 -1.60E-02 7.86E-02 2.57E-01
41 singlet -33.482497 8.32 67128 148.971 1.66E-02 -2.84E-01 -2.85E-02 4.64E-03 2.86E-01
42 singlet -33.481217 8.36 67409 148.350 1.72E-02 -2.67E-01 1.04E-02 -1.10E-01 2.90E-01
43 singlet -33.479379 8.41 67812 147.468 1.83E-02 2.88E-01 -6.94E-02 -3.83E-02 2.98E-01
44 singlet -33.477807 8.45 68157 146.722 3.54E-03 8.69E-02 7.42E-02 6.36E-02 1.30E-01
45 singlet -33.474789 8.53 68819 145.309 3.37E-02 2.31E-01 -4.65E-02 -3.25E-01 4.01E-01
46 singlet -33.472739 8.59 69269 144.366 8.65E-03 -9.76E-02 1.30E-01 1.20E-01 2.02E-01
47 singlet -33.472053 8.61 69420 144.052 5.15E-02 -2.28E-01 1.83E-01 3.98E-01 4.94E-01
48 singlet -33.469331 8.68 70017 142.823 3.04E-02 2.07E-01 2.40E-01 -2.05E-01 3.78E-01
49 singlet -33.467245 8.74 70475 141.896 1.39E-02 -2.15E-01 -2.90E-02 1.33E-01 2.55E-01
50 singlet -33.466491 8.76 70641 141.563 4.08E-02 3.41E-01 2.37E-01 -1.32E-01 4.36E-01
51 singlet -33.465074 8.80 70952 140.943 2.15E-02 3.12E-01 4.43E-02 -2.40E-02 3.16E-01
52 singlet -33.463734 8.83 71246 140.361 1.35E-01 7.23E-01 -4.44E-02 -3.15E-01 7.90E-01
53 singlet -33.461960 8.88 71635 139.598 1.32E-02 7.90E-02 1.94E-01 1.30E-01 2.46E-01
54 singlet -33.461659 8.89 71701 139.469 1.11E-02 1.72E-02 1.38E-01 1.77E-01 2.26E-01
55 singlet -33.460637 8.92 71925 139.034 4.83E-02 3.82E-01 1.54E-01 -2.26E-01 4.70E-01
56 singlet -33.459289 8.95 72221 138.465 1.43E-02 7.11E-02 -1.59E-01 1.87E-01 2.56E-01
57 singlet -33.458463 8.98 72403 138.118 2.45E-02 1.13E-01 2.36E-01 -2.06E-01 3.34E-01
58 singlet -33.457234 9.01 72672 137.606 4.23E-02 2.15E-01 3.54E-01 -1.39E-01 4.37E-01
59 singlet -33.455882 9.05 72969 137.046 1.28E-02 1.38E-02 -2.33E-01 -5.93E-02 2.40E-01
60 singlet -33.455370 9.06 73081 136.835 8.63E-03 1.62E-01 -1.09E-01 -1.98E-02 1.97E-01
61 singlet -33.454145 9.09 73350 136.334 6.53E-02 -2.60E-01 -2.87E-01 3.77E-01 5.41E-01
62 singlet -33.452795 9.13 73647 135.785 6.55E-03 -1.61E-01 -5.68E-02 1.06E-02 1.71E-01
63 singlet -33.451034 9.18 74033 135.076 3.18E-02 3.71E-01 3.79E-02 -4.68E-02 3.76E-01
64 singlet -33.450453 9.19 74160 134.844 6.62E-02 -2.95E-01 -3.72E-01 2.60E-01 5.42E-01
65 singlet -33.448811 9.24 74521 134.192 5.00E-03 -2.28E-03 -1.44E-01 -3.49E-02 1.48E-01
66 singlet -33.448257 9.25 74642 133.973 8.32E-02 -5.84E-01 1.59E-01 3.69E-03 6.05E-01
67 singlet -33.447157 9.28 74884 133.541 5.83E-02 -3.58E-01 -1.33E-01 3.32E-01 5.06E-01
68 singlet -33.446347 9.31 75062 133.225 6.57E-02 -5.08E-01 1.05E-02 1.70E-01 5.36E-01
69 singlet -33.445342 9.33 75282 132.835 4.10E-02 -1.97E-01 -2.89E-01 2.37E-01 4.23E-01
70 singlet -33.443889 9.37 75601 132.274 8.25E-03 1.04E-01 1.00E-01 -1.22E-01 1.89E-01
71 singlet -33.441416 9.44 76144 131.332 6.38E-02 8.23E-02 4.84E-01 -1.85E-01 5.25E-01
72 singlet -33.440281 9.47 76393 130.903 1.50E-02 1.21E-01 1.85E-01 -1.25E-01 2.54E-01
73 singlet -33.437626 9.54 76976 129.913 3.68E-02 -1.32E-01 3.57E-01 -1.11E-01 3.97E-01
74 singlet -33.436893 9.56 77137 129.642 6.76E-03 -6.94E-02 1.24E-01 9.24E-02 1.69E-01
75 singlet -33.435874 9.59 77360 129.267 1.26E-02 2.19E-01 -6.91E-02 3.23E-02 2.32E-01
76 singlet -33.433860 9.65 77802 128.532 3.02E-03 1.06E-01 3.87E-02 -1.79E-03 1.13E-01
77 singlet -33.433097 9.67 77970 128.256 2.52E-02 -1.84E-01 -2.58E-01 7.56E-02 3.26E-01
78 singlet -33.430920 9.73 78447 127.475 1.25E-02 2.00E-01 1.89E-02 1.11E-01 2.29E-01
79 singlet -33.430177 9.75 78611 127.211 3.40E-03 -6.91E-02 -9.63E-02 -1.33E-02 1.19E-01
80 singlet -33.430048 9.75 78639 127.165 8.89E-03 1.77E-01 -6.88E-02 2.89E-02 1.92E-01
81 singlet -33.429476 9.77 78764 126.962 1.34E-02 -2.17E-01 -9.71E-03 9.23E-02 2.36E-01
82 singlet -33.428520 9.79 78974 126.625 1.16E-02 -9.62E-03 -4.55E-02 2.15E-01 2.20E-01
83 singlet -33.427801 9.81 79132 126.373 3.06E-02 -2.41E-01 6.89E-04 2.63E-01 3.57E-01
84 singlet -33.426857 9.84 79339 126.043 1.03E-02 1.85E-01 3.99E-02 8.12E-02 2.06E-01
85 singlet -33.426428 9.85 79433 125.893 6.04E-03 -1.29E-01 -8.91E-02 -1.60E-02 1.58E-01
86 singlet -33.425557 9.87 79624 125.591 2.42E-02 4.52E-02 2.66E-01 -1.64E-01 3.16E-01
87 singlet -33.424744 9.89 79803 125.310 1.44E-02 -2.40E-01 3.34E-02 2.02E-02 2.44E-01
88 singlet -33.423855 9.92 79998 125.004 8.96E-03 1.50E-01 1.16E-01 2.87E-02 1.92E-01
89 singlet -33.423677 9.92 80037 124.943 8.08E-03 4.96E-03 -1.44E-01 1.11E-01 1.82E-01
90 singlet -33.422091 9.97 80385 124.402 1.53E-02 -2.25E-02 2.48E-01 -2.28E-02 2.50E-01
91 singlet -33.421938 9.97 80419 124.350 1.90E-02 2.47E-01 -9.49E-02 -8.77E-02 2.79E-01
92 singlet -33.421376 9.99 80542 124.160 8.18E-03 1.55E-01 1.55E-02 -9.46E-02 1.82E-01
93 singlet -33.420810 10.00 80666 123.969 1.65E-03 -2.73E-02 3.69E-02 6.81E-02 8.21E-02
94 singlet -33.420597 10.01 80713 123.897 4.18E-03 3.66E-03 -3.26E-02 1.26E-01 1.30E-01
95 singlet -33.419043 10.05 81054 123.375 1.70E-03 -2.04E-02 7.40E-02 3.20E-02 8.33E-02
96 singlet -33.418109 10.07 81259 123.064 1.10E-03 -4.89E-02 3.63E-02 -2.73E-02 6.67E-02
97 singlet -33.417117 10.10 81477 122.736 3.79E-03 7.58E-02 -9.76E-02 -5.21E-03 1.23E-01
98 singlet -33.416782 10.11 81550 122.625 1.50E-03 2.97E-02 -6.44E-02 -3.24E-02 7.79E-02
99 singlet -33.415562 10.14 81818 122.223 4.01E-03 -2.20E-02 -1.25E-01 -2.10E-03 1.27E-01
100 singlet -33.414333 10.18 82088 121.822 3.33E-02 -9.48E-02 -3.51E-01 3.76E-02 3.65E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.37Osc. strength : 2.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.4933 73a 0.4219 2.19
71a -8.4508 72a -1.0818 91.97

2 singlet∆E (eV): 4.31Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.5036 82a 3.6955 1.05
67a -10.8766 72a -1.0818 53.76
67a -10.8766 73a 0.4219 9.93
67a -10.8766 76a 2.2563 1.84
68a -10.4933 72a -1.0818 2.11
70a -9.5997 72a -1.0818 22.89
70a -9.5997 73a 0.4219 1.16

3 singlet∆E (eV): 4.86Osc. strength : 2.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.4933 72a -1.0818 1.74
71a -8.4508 73a 0.4219 89.22
71a -8.4508 76a 2.2563 1.43

4 singlet∆E (eV): 4.98Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -12.1945 72a -1.0818 1.8
66a -11.5036 72a -1.0818 63.32
66a -11.5036 73a 0.4219 11.3
66a -11.5036 76a 2.2563 1.75
67a -10.8766 72a -1.0818 1.38
67a -10.8766 73a 0.4219 1.96
67a -10.8766 78a 3.1953 1.31
67a -10.8766 82a 3.6955 2.13
70a -9.5997 72a -1.0818 5.42

5 singlet∆E (eV): 5.20Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -12.6666 72a -1.0818 1.72
63a -12.1945 72a -1.0818 1.14
66a -11.5036 72a -1.0818 4.89
67a -10.8766 72a -1.0818 6.85
67a -10.8766 73a 0.4219 1.41
68a -10.4933 72a -1.0818 21.41
69a -9.8005 75a 1.5898 1.08
70a -9.5997 72a -1.0818 47.9
70a -9.5997 74a 1.4435 1.75

6 singlet∆E (eV): 5.35Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -13.0757 72a -1.0818 1.01
65a -11.8864 72a -1.0818 1.01
66a -11.5036 72a -1.0818 1.12
67a -10.8766 72a -1.0818 8.64
68a -10.4933 72a -1.0818 55.54
68a -10.4933 73a 0.4219 1.3
69a -9.8005 74a 1.4435 1.26
69a -9.8005 75a 1.5898 1.54
70a -9.5997 72a -1.0818 11.1
70a -9.5997 74a 1.4435 2.63

7 singlet∆E (eV): 5.58Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.4933 72a -1.0818 1.44
69a -9.8005 72a -1.0818 23.96
69a -9.8005 74a 1.4435 16.37
69a -9.8005 75a 1.5898 15.88
70a -9.5997 72a -1.0818 3.35
70a -9.5997 73a 0.4219 1.03
70a -9.5997 74a 1.4435 15.44
70a -9.5997 75a 1.5898 14.34
70a -9.5997 76a 2.2563 1.42
71a -8.4508 74a 1.4435 1.02

8 singlet∆E (eV): 5.69Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -9.8005 72a -1.0818 71.81
69a -9.8005 73a 0.4219 1.28
69a -9.8005 74a 1.4435 1.77
69a -9.8005 75a 1.5898 6.45
70a -9.5997 72a -1.0818 3.57
70a -9.5997 74a 1.4435 8.26
70a -9.5997 75a 1.5898 1.94

9 singlet∆E (eV): 6.16Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0245 72a -1.0818 1.69
59a -13.0757 72a -1.0818 1.67
60a -12.7908 72a -1.0818 4.06
60a -12.7908 73a 0.4219 3.6
63a -12.1945 72a -1.0818 9.58
63a -12.1945 73a 0.4219 1.69
64a -12.0806 72a -1.0818 40.49
65a -11.8864 72a -1.0818 6.76
65a -11.8864 73a 0.4219 1.66
66a -11.5036 72a -1.0818 2.96

10 singlet∆E (eV): 6.28Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.0806 72a -1.0818 3.02
65a -11.8864 72a -1.0818 14.74
68a -10.4933 72a -1.0818 3.01
68a -10.4933 73a 0.4219 1.45
69a -9.8005 74a 1.4435 2.5
69a -9.8005 75a 1.5898 1.03
70a -9.5997 73a 0.4219 1.55
70a -9.5997 75a 1.5898 2.64
71a -8.4508 74a 1.4435 23.38
71a -8.4508 76a 2.2563 34.3

11 singlet∆E (eV): 6.35Osc. strength : 8.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.4933 73a 0.4219 1.16
69a -9.8005 72a -1.0818 1.37
69a -9.8005 74a 1.4435 15.34
69a -9.8005 75a 1.5898 9.78
70a -9.5997 73a 0.4219 4.43
70a -9.5997 74a 1.4435 18.07
70a -9.5997 75a 1.5898 18.59
71a -8.4508 75a 1.5898 10.59
71a -8.4508 76a 2.2563 9.84

12 singlet∆E (eV): 6.55Osc. strength : 2.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -13.0757 72a -1.0818 8.21
59a -13.0757 73a 0.4219 1.22
60a -12.7908 72a -1.0818 6.11
61a -12.6666 72a -1.0818 10.43
62a -12.4978 72a -1.0818 2.12
63a -12.1945 72a -1.0818 11.23
64a -12.0806 72a -1.0818 13
64a -12.0806 73a 0.4219 4.88
65a -11.8864 72a -1.0818 13.34
65a -11.8864 73a 0.4219 1.59

13 singlet∆E (eV): 6.65Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -13.5351 72a -1.0818 3.16
59a -13.0757 72a -1.0818 4.59
59a -13.0757 73a 0.4219 1.01
61a -12.6666 72a -1.0818 18.59
61a -12.6666 73a 0.4219 8.4
63a -12.1945 72a -1.0818 1.29
65a -11.8864 72a -1.0818 3.08
67a -10.8766 72a -1.0818 6.95
67a -10.8766 73a 0.4219 4.83
67a -10.8766 76a 2.2563 1.72

14 singlet∆E (eV): 6.78Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -12.1945 72a -1.0818 2.41
65a -11.8864 72a -1.0818 3.03
67a -10.8766 73a 0.4219 1.32
69a -9.8005 74a 1.4435 4.52
69a -9.8005 75a 1.5898 3.05
70a -9.5997 74a 1.4435 3.24
70a -9.5997 75a 1.5898 2.71
71a -8.4508 74a 1.4435 36.01
71a -8.4508 75a 1.5898 22.65
71a -8.4508 76a 2.2563 4.9

15 singlet∆E (eV): 6.86Osc. strength : 2.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -12.6666 72a -1.0818 4.99
64a -12.0806 72a -1.0818 12.18
65a -11.8864 72a -1.0818 13.01
68a -10.4933 72a -1.0818 1.77
68a -10.4933 73a 0.4219 35.13
70a -9.5997 73a 0.4219 9.99
71a -8.4508 75a 1.5898 4.88
71a -8.4508 77a 2.8236 1.45

16 singlet∆E (eV): 6.94Osc. strength : 8.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.1996 72a -1.0818 3.74
63a -12.1945 72a -1.0818 13.38
64a -12.0806 72a -1.0818 2.23
65a -11.8864 72a -1.0818 10.58
66a -11.5036 72a -1.0818 4
66a -11.5036 73a 0.4219 2.48
66a -11.5036 76a 2.2563 1.21
67a -10.8766 72a -1.0818 1.21
67a -10.8766 73a 0.4219 2.96
67a -10.8766 76a 2.2563 1.19

17 singlet∆E (eV): 7.03Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0245 72a -1.0818 2.9
58a -13.5351 72a -1.0818 1.17
59a -13.0757 72a -1.0818 3.08
60a -12.7908 72a -1.0818 2.28
61a -12.6666 72a -1.0818 4.82
62a -12.4978 72a -1.0818 1.99
63a -12.1945 72a -1.0818 4.73
63a -12.1945 73a 0.4219 1.91
64a -12.0806 72a -1.0818 2.07
65a -11.8864 72a -1.0818 2.42

18 singlet∆E (eV): 7.07Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.1996 72a -1.0818 4.22
56a -14.0245 72a -1.0818 1.81
57a -13.9195 72a -1.0818 1.34
59a -13.0757 72a -1.0818 3.61
60a -12.7908 72a -1.0818 3.7
60a -12.7908 73a 0.4219 2.06
61a -12.6666 72a -1.0818 15.45
61a -12.6666 73a 0.4219 1.52
63a -12.1945 73a 0.4219 6.57
64a -12.0806 73a 0.4219 2.39

19 singlet∆E (eV): 7.07Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -12.7908 72a -1.0818 1.49
61a -12.6666 72a -1.0818 1.44
65a -11.8864 72a -1.0818 3.64
68a -10.4933 73a 0.4219 3.99
68a -10.4933 76a 2.2563 1.26
69a -9.8005 75a 1.5898 1.19
70a -9.5997 73a 0.4219 1.18
71a -8.4508 74a 1.4435 8.27
71a -8.4508 75a 1.5898 20.27
71a -8.4508 77a 2.8236 35.21

20 singlet∆E (eV): 7.12Osc. strength : 1.82E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0245 72a -1.0818 1.68
59a -13.0757 72a -1.0818 1.46
60a -12.7908 72a -1.0818 2.96
60a -12.7908 73a 0.4219 1.28
63a -12.1945 72a -1.0818 1.81
63a -12.1945 73a 0.4219 1.38
64a -12.0806 73a 0.4219 1.56
65a -11.8864 72a -1.0818 9.49
65a -11.8864 73a 0.4219 2.66
68a -10.4933 76a 2.2563 1.31

21 singlet∆E (eV): 7.30Osc. strength : 6.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.1996 72a -1.0818 1.01
56a -14.0245 72a -1.0818 5.36
57a -13.9195 72a -1.0818 12.48
59a -13.0757 72a -1.0818 1.01
60a -12.7908 72a -1.0818 2.1
60a -12.7908 73a 0.4219 3.1
61a -12.6666 72a -1.0818 1.91
63a -12.1945 72a -1.0818 16.14
64a -12.0806 73a 0.4219 4.36
65a -11.8864 73a 0.4219 2.39

22 singlet∆E (eV): 7.38Osc. strength : 2.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -13.9195 72a -1.0818 1.24
59a -13.0757 72a -1.0818 1.62
60a -12.7908 72a -1.0818 2.8
63a -12.1945 72a -1.0818 3.16
64a -12.0806 73a 0.4219 1.2
65a -11.8864 73a 0.4219 1.26
69a -9.8005 73a 0.4219 52.21
69a -9.8005 75a 1.5898 3.78
70a -9.5997 74a 1.4435 10.89
71a -8.4508 77a 2.8236 2.66

23 singlet∆E (eV): 7.48Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.1996 72a -1.0818 2.14
56a -14.0245 72a -1.0818 4.92
57a -13.9195 72a -1.0818 11.76
59a -13.0757 72a -1.0818 6.9
62a -12.4978 72a -1.0818 1.73
63a -12.1945 73a 0.4219 1.97
68a -10.4933 73a 0.4219 3.21
68a -10.4933 79a 3.3072 1.37
69a -9.8005 73a 0.4219 5.94
71a -8.4508 74a 1.4435 1.06

24 singlet∆E (eV): 7.54Osc. strength : 3.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.1996 72a -1.0818 1.94
56a -14.0245 72a -1.0818 2.63
57a -13.9195 72a -1.0818 2.96
59a -13.0757 72a -1.0818 10.46
60a -12.7908 72a -1.0818 1.03
61a -12.6666 72a -1.0818 2.9
62a -12.4978 72a -1.0818 1.02
63a -12.1945 72a -1.0818 1.67
68a -10.4933 73a 0.4219 6.1
68a -10.4933 79a 3.3072 1.24

25 singlet∆E (eV): 7.59Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -14.8120 72a -1.0818 1.27
55a -14.1996 72a -1.0818 1.76
56a -14.0245 72a -1.0818 2.45
57a -13.9195 72a -1.0818 10.57
58a -13.5351 72a -1.0818 3.24
58a -13.5351 73a 0.4219 1.7
59a -13.0757 72a -1.0818 6.1
60a -12.7908 73a 0.4219 2.76
61a -12.6666 73a 0.4219 7.3
64a -12.0806 73a 0.4219 1

26 singlet∆E (eV): 7.64Osc. strength : 5.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0245 72a -1.0818 1.26
59a -13.0757 72a -1.0818 1.09
69a -9.8005 73a 0.4219 8.64
69a -9.8005 74a 1.4435 4.18
69a -9.8005 75a 1.5898 25.2
69a -9.8005 76a 2.2563 1.74
70a -9.5997 74a 1.4435 12.77
70a -9.5997 75a 1.5898 3.63
71a -8.4508 77a 2.8236 2.61
71a -8.4508 78a 3.1953 12.57

27 singlet∆E (eV): 7.70Osc. strength : 5.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0245 72a -1.0818 1.44
59a -13.0757 72a -1.0818 5.23
61a -12.6666 72a -1.0818 1.55
61a -12.6666 73a 0.4219 2.01
63a -12.1945 72a -1.0818 1.34
64a -12.0806 72a -1.0818 1.64
68a -10.4933 73a 0.4219 2.02
69a -9.8005 74a 1.4435 24.24
69a -9.8005 75a 1.5898 3.41
70a -9.5997 74a 1.4435 2.44

28 singlet∆E (eV): 7.79Osc. strength : 2.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -13.0757 72a -1.0818 3.21
62a -12.4978 72a -1.0818 1.25
65a -11.8864 72a -1.0818 1.25
68a -10.4933 77a 2.8236 2.28
69a -9.8005 73a 0.4219 1.65
69a -9.8005 74a 1.4435 2.43
69a -9.8005 75a 1.5898 10.35
70a -9.5997 74a 1.4435 7.88
70a -9.5997 75a 1.5898 2.15
70a -9.5997 77a 2.8236 1.19

29 singlet∆E (eV): 7.89Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -14.7656 72a -1.0818 1.24
55a -14.1996 72a -1.0818 6.24
59a -13.0757 73a 0.4219 1.01
60a -12.7908 72a -1.0818 4.64
60a -12.7908 74a 1.4435 1.03
61a -12.6666 73a 0.4219 1.5
62a -12.4978 72a -1.0818 20.39
62a -12.4978 74a 1.4435 8.56
63a -12.1945 73a 0.4219 1.04
64a -12.0806 72a -1.0818 2

30 singlet∆E (eV): 7.91Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.1996 72a -1.0818 3.66
62a -12.4978 72a -1.0818 7.75
62a -12.4978 74a 1.4435 4.37
68a -10.4933 77a 2.8236 1.92
68a -10.4933 79a 3.3072 1.94
71a -8.4508 78a 3.1953 11.2
71a -8.4508 80a 3.5089 1.86
71a -8.4508 81a 3.6454 43.21

31 singlet∆E (eV): 7.99Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 1.2
51a -15.1267 72a -1.0818 5.13
52a -14.8120 72a -1.0818 2.96
55a -14.1996 72a -1.0818 1.86
57a -13.9195 72a -1.0818 6.48
58a -13.5351 72a -1.0818 1.33
58a -13.5351 73a 0.4219 1.65
59a -13.0757 72a -1.0818 5.19
59a -13.0757 73a 0.4219 1.44
60a -12.7908 72a -1.0818 7.95

32 singlet∆E (eV): 8.05Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.1996 72a -1.0818 1.52
57a -13.9195 72a -1.0818 3.81
60a -12.7908 73a 0.4219 1.02
61a -12.6666 72a -1.0818 5.3
61a -12.6666 73a 0.4219 2.55
62a -12.4978 74a 1.4435 32.95
62a -12.4978 75a 1.5898 3.11
63a -12.1945 72a -1.0818 1.4
63a -12.1945 74a 1.4435 7.83
66a -11.5036 73a 0.4219 1.59

33 singlet∆E (eV): 8.06Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
45a -16.0753 72a -1.0818 1
50a -15.2581 72a -1.0818 1.03
51a -15.1267 72a -1.0818 1.85
57a -13.9195 72a -1.0818 2.48
58a -13.5351 73a 0.4219 1.21
59a -13.0757 76a 2.2563 1.6
60a -12.7908 72a -1.0818 5.73
60a -12.7908 74a 1.4435 7.35
61a -12.6666 72a -1.0818 1.92
61a -12.6666 73a 0.4219 9.61

34 singlet∆E (eV): 8.08Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0245 72a -1.0818 3.11
60a -12.7908 72a -1.0818 5.12
60a -12.7908 74a 1.4435 1.54
60a -12.7908 75a 1.5898 4.29
61a -12.6666 75a 1.5898 1.31
62a -12.4978 74a 1.4435 6.01
62a -12.4978 75a 1.5898 5.71
63a -12.1945 72a -1.0818 2.67
63a -12.1945 73a 0.4219 3.48
63a -12.1945 74a 1.4435 2.29

35 singlet∆E (eV): 8.14Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -13.0757 73a 0.4219 2.55
60a -12.7908 72a -1.0818 3.26
60a -12.7908 74a 1.4435 3.03
60a -12.7908 76a 2.2563 1.02
62a -12.4978 73a 0.4219 1.94
62a -12.4978 75a 1.5898 16.28
63a -12.1945 74a 1.4435 1.38
63a -12.1945 75a 1.5898 1.91
64a -12.0806 74a 1.4435 2.47
64a -12.0806 75a 1.5898 2.06

36 singlet∆E (eV): 8.19Osc. strength : 6.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0245 72a -1.0818 1.24
59a -13.0757 72a -1.0818 1.84
59a -13.0757 74a 1.4435 1.01
60a -12.7908 74a 1.4435 5.71
62a -12.4978 73a 0.4219 1.82
62a -12.4978 74a 1.4435 1.74
62a -12.4978 75a 1.5898 21.62
63a -12.1945 74a 1.4435 1.11
63a -12.1945 75a 1.5898 2.49
64a -12.0806 74a 1.4435 2.98

37 singlet∆E (eV): 8.22Osc. strength : 7.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.1996 72a -1.0818 3.03
59a -13.0757 75a 1.5898 1.65
60a -12.7908 72a -1.0818 1.49
60a -12.7908 73a 0.4219 2.83
60a -12.7908 75a 1.5898 13.86
61a -12.6666 75a 1.5898 2.67
62a -12.4978 74a 1.4435 4.23
63a -12.1945 72a -1.0818 1.4
63a -12.1945 73a 0.4219 1.05
63a -12.1945 75a 1.5898 7.19

38 singlet∆E (eV): 8.27Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -13.0757 75a 1.5898 1.1
60a -12.7908 73a 0.4219 1.2
60a -12.7908 75a 1.5898 5.92
62a -12.4978 75a 1.5898 3.64
64a -12.0806 75a 1.5898 4.25
65a -11.8864 75a 1.5898 2.28
66a -11.5036 73a 0.4219 1.73
66a -11.5036 75a 1.5898 3.49
67a -10.8766 73a 0.4219 1.53
69a -9.8005 77a 2.8236 2

39 singlet∆E (eV): 8.27Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -14.8120 72a -1.0818 1.17
56a -14.0245 72a -1.0818 1.11
59a -13.0757 72a -1.0818 1.58
60a -12.7908 72a -1.0818 9.11
60a -12.7908 74a 1.4435 4.52
60a -12.7908 76a 2.2563 1.59
61a -12.6666 72a -1.0818 1.73
62a -12.4978 75a 1.5898 1.51
63a -12.1945 74a 1.4435 2.46
64a -12.0806 74a 1.4435 3.17

40 singlet∆E (eV): 8.30Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -15.1267 72a -1.0818 1.49
52a -14.8120 72a -1.0818 3.88
53a -14.7656 72a -1.0818 1.03
57a -13.9195 73a 0.4219 1.14
58a -13.5351 72a -1.0818 1.58
58a -13.5351 73a 0.4219 1.62
59a -13.0757 73a 0.4219 4.49
60a -12.7908 72a -1.0818 6.17
60a -12.7908 74a 1.4435 1.82
61a -12.6666 72a -1.0818 4.31

41 singlet∆E (eV): 8.32Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 72a -1.0818 1.68
51a -15.1267 72a -1.0818 1.24
56a -14.0245 73a 0.4219 1.29
59a -13.0757 72a -1.0818 1.52
60a -12.7908 75a 1.5898 1.08
63a -12.1945 73a 0.4219 1.5
66a -11.5036 73a 0.4219 6.49
67a -10.8766 73a 0.4219 1.64
68a -10.4933 77a 2.8236 1.88
69a -9.8005 77a 2.8236 19.13

42 singlet∆E (eV): 8.36Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -13.0757 72a -1.0818 1.16
63a -12.1945 73a 0.4219 1.72
66a -11.5036 73a 0.4219 1.74
68a -10.4933 76a 2.2563 1.23
68a -10.4933 77a 2.8236 1.84
69a -9.8005 77a 2.8236 27.27
69a -9.8005 79a 3.3072 1.13
69a -9.8005 80a 3.5089 17.8
69a -9.8005 82a 3.6955 1.36
71a -8.4508 78a 3.1953 1.89

43 singlet∆E (eV): 8.41Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -15.2581 72a -1.0818 1.4
53a -14.7656 72a -1.0818 1.16
56a -14.0245 73a 0.4219 1.94
57a -13.9195 72a -1.0818 1.51
59a -13.0757 72a -1.0818 1.16
59a -13.0757 73a 0.4219 1.07
60a -12.7908 72a -1.0818 1.29
60a -12.7908 73a 0.4219 1.38
61a -12.6666 72a -1.0818 1.2
62a -12.4978 72a -1.0818 25.51

44 singlet∆E (eV): 8.45Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -12.6666 72a -1.0818 1.41
62a -12.4978 72a -1.0818 11.24
62a -12.4978 73a 0.4219 2.28
62a -12.4978 74a 1.4435 3.51
63a -12.1945 73a 0.4219 12.43
63a -12.1945 74a 1.4435 1.8
63a -12.1945 76a 2.2563 2.32
64a -12.0806 73a 0.4219 1.4
65a -11.8864 73a 0.4219 9.21
68a -10.4933 74a 1.4435 2.32

45 singlet∆E (eV): 8.53Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -15.1267 72a -1.0818 1.7
52a -14.8120 72a -1.0818 2.21
53a -14.7656 72a -1.0818 1.86
56a -14.0245 72a -1.0818 2.58
61a -12.6666 76a 2.2563 1.81
64a -12.0806 73a 0.4219 1.01
65a -11.8864 73a 0.4219 1.26
68a -10.4933 74a 1.4435 1.23
68a -10.4933 76a 2.2563 2.78
69a -9.8005 80a 3.5089 1.1

46 singlet∆E (eV): 8.59Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 72a -1.0818 1.35
50a -15.2581 72a -1.0818 2.62
52a -14.8120 72a -1.0818 4.2
53a -14.7656 72a -1.0818 3.28
55a -14.1996 72a -1.0818 7.49
56a -14.0245 72a -1.0818 7.98
56a -14.0245 73a 0.4219 2.76
57a -13.9195 73a 0.4219 3.05
58a -13.5351 72a -1.0818 1.85
61a -12.6666 76a 2.2563 1.81

47 singlet∆E (eV): 8.61Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.4933 75a 1.5898 2.36
68a -10.4933 77a 2.8236 2.05
68a -10.4933 81a 3.6454 2.37
70a -9.5997 76a 2.2563 1.64
71a -8.4508 82a 3.6955 1.19
71a -8.4508 84a 4.2456 45.93
71a -8.4508 86a 4.5335 8.56
71a -8.4508 87a 4.6433 3.01
71a -8.4508 88a 4.7219 1.9
71a -8.4508 89a 5.0305 1.7

48 singlet∆E (eV): 8.68Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -15.8808 72a -1.0818 1.5
50a -15.2581 72a -1.0818 3.69
55a -14.1996 72a -1.0818 6.32
56a -14.0245 72a -1.0818 2.01
56a -14.0245 73a 0.4219 4.85
58a -13.5351 72a -1.0818 1.3
59a -13.0757 73a 0.4219 1.06
61a -12.6666 73a 0.4219 2.54
61a -12.6666 76a 2.2563 1.11
62a -12.4978 72a -1.0818 1.42

49 singlet∆E (eV): 8.74Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0245 72a -1.0818 3.61
60a -12.7908 73a 0.4219 1.07
63a -12.1945 73a 0.4219 2.74
67a -10.8766 73a 0.4219 1.34
68a -10.4933 74a 1.4435 26.23
68a -10.4933 75a 1.5898 13.64
68a -10.4933 76a 2.2563 2.87
69a -9.8005 76a 2.2563 1.97
69a -9.8005 78a 3.1953 7.73
69a -9.8005 82a 3.6955 1.2

50 singlet∆E (eV): 8.76Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -14.0245 72a -1.0818 1.88
58a -13.5351 77a 2.8236 1.38
67a -10.8766 74a 1.4435 1.73
68a -10.4933 74a 1.4435 3.92
68a -10.4933 75a 1.5898 3.79
68a -10.4933 76a 2.2563 1.22
69a -9.8005 76a 2.2563 5.08
69a -9.8005 78a 3.1953 24.76
69a -9.8005 82a 3.6955 3.47
69a -9.8005 83a 4.0025 2.24

51 singlet∆E (eV): 8.80Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 1.88
47a -15.8808 72a -1.0818 1.64
49a -15.4210 72a -1.0818 4.57
49a -15.4210 73a 0.4219 1.53
52a -14.8120 72a -1.0818 1.45
56a -14.0245 72a -1.0818 1.53
56a -14.0245 73a 0.4219 3.03
57a -13.9195 72a -1.0818 2.12
57a -13.9195 73a 0.4219 1.31
59a -13.0757 73a 0.4219 1.33

52 singlet∆E (eV): 8.83Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 1.51
47a -15.8808 72a -1.0818 2.81
51a -15.1267 72a -1.0818 1.42
56a -14.0245 73a 0.4219 3.67
57a -13.9195 72a -1.0818 1.68
57a -13.9195 73a 0.4219 1.2
63a -12.1945 73a 0.4219 7.02
67a -10.8766 73a 0.4219 2.17
67a -10.8766 75a 1.5898 1.35
68a -10.4933 75a 1.5898 3.34

53 singlet∆E (eV): 8.88Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.5036 75a 1.5898 1.2
67a -10.8766 74a 1.4435 4
67a -10.8766 75a 1.5898 5.25
68a -10.4933 75a 1.5898 2.11
69a -9.8005 76a 2.2563 1.15
69a -9.8005 80a 3.5089 3.27
69a -9.8005 82a 3.6955 1.51
70a -9.5997 76a 2.2563 3
70a -9.5997 78a 3.1953 41.38
70a -9.5997 82a 3.6955 15.72

54 singlet∆E (eV): 8.89Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 73a 0.4219 1.06
50a -15.2581 72a -1.0818 2.72
55a -14.1996 72a -1.0818 6.84
56a -14.0245 72a -1.0818 2.84
57a -13.9195 73a 0.4219 1.07
58a -13.5351 72a -1.0818 2.04
61a -12.6666 73a 0.4219 1.02
66a -11.5036 74a 1.4435 5.2
66a -11.5036 76a 2.2563 2.1
67a -10.8766 73a 0.4219 4.33

55 singlet∆E (eV): 8.92Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -14.8120 72a -1.0818 1.04
55a -14.1996 72a -1.0818 3.74
57a -13.9195 72a -1.0818 2.85
63a -12.1945 73a 0.4219 1.67
66a -11.5036 74a 1.4435 1.54
66a -11.5036 75a 1.5898 1.38
67a -10.8766 74a 1.4435 6.48
67a -10.8766 75a 1.5898 4.95
68a -10.4933 74a 1.4435 2.67
68a -10.4933 75a 1.5898 3.16

56 singlet∆E (eV): 8.95Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 2.01
48a -15.7002 72a -1.0818 1.51
50a -15.2581 72a -1.0818 3.49
50a -15.2581 73a 0.4219 1.12
51a -15.1267 72a -1.0818 1.3
51a -15.1267 73a 0.4219 2.53
52a -14.8120 72a -1.0818 3.19
53a -14.7656 72a -1.0818 4.06
55a -14.1996 72a -1.0818 10.12
57a -13.9195 72a -1.0818 2.77

57 singlet∆E (eV): 8.98Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -13.0757 73a 0.4219 1.49
64a -12.0806 73a 0.4219 1.83
65a -11.8864 76a 2.2563 1.04
68a -10.4933 75a 1.5898 3.13
69a -9.8005 76a 2.2563 22.41
69a -9.8005 78a 3.1953 3.91
69a -9.8005 83a 4.0025 1.02
69a -9.8005 84a 4.2456 1.81
69a -9.8005 88a 4.7219 2.47
70a -9.5997 76a 2.2563 1.47

58 singlet∆E (eV): 9.01Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 72a -1.0818 1.6
55a -14.1996 72a -1.0818 1.28
59a -13.0757 73a 0.4219 3.43
64a -12.0806 73a 0.4219 3.82
65a -11.8864 73a 0.4219 1.25
66a -11.5036 75a 1.5898 1.8
67a -10.8766 75a 1.5898 6.55
68a -10.4933 74a 1.4435 4.09
68a -10.4933 75a 1.5898 9.54
68a -10.4933 76a 2.2563 2.24

59 singlet∆E (eV): 9.05Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 72a -1.0818 1.19
51a -15.1267 73a 0.4219 1.71
54a -14.5799 72a -1.0818 2.15
56a -14.0245 73a 0.4219 2.22
57a -13.9195 72a -1.0818 1.36
64a -12.0806 72a -1.0818 1.66
64a -12.0806 73a 0.4219 16.75
64a -12.0806 74a 1.4435 1.32
64a -12.0806 75a 1.5898 1.57
64a -12.0806 76a 2.2563 3.28

60 singlet∆E (eV): 9.06Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.4933 74a 1.4435 2.78
68a -10.4933 75a 1.5898 5.86
68a -10.4933 76a 2.2563 3.76
69a -9.8005 76a 2.2563 8.13
69a -9.8005 78a 3.1953 10.32
69a -9.8005 79a 3.3072 1.19
69a -9.8005 81a 3.6454 3.17
69a -9.8005 82a 3.6955 10.79
69a -9.8005 84a 4.2456 6.08
69a -9.8005 86a 4.5335 1.22

61 singlet∆E (eV): 9.09Osc. strength : 6.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -15.1267 72a -1.0818 1.12
54a -14.5799 72a -1.0818 1.2
63a -12.1945 73a 0.4219 2.32
64a -12.0806 73a 0.4219 1.58
66a -11.5036 75a 1.5898 3.55
67a -10.8766 74a 1.4435 3.19
67a -10.8766 75a 1.5898 15.16
68a -10.4933 74a 1.4435 5.26
68a -10.4933 75a 1.5898 11.04
68a -10.4933 76a 2.2563 8.54

62 singlet∆E (eV): 9.13Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 1.58
49a -15.4210 72a -1.0818 11.38
50a -15.2581 72a -1.0818 2.09
51a -15.1267 73a 0.4219 6.3
52a -14.8120 72a -1.0818 1.26
54a -14.5799 72a -1.0818 4.52
54a -14.5799 73a 0.4219 1.2
55a -14.1996 72a -1.0818 5.31
55a -14.1996 73a 0.4219 1.76
56a -14.0245 72a -1.0818 8.85

63 singlet∆E (eV): 9.18Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -15.8808 72a -1.0818 2.3
48a -15.7002 72a -1.0818 1.11
50a -15.2581 73a 0.4219 2
51a -15.1267 72a -1.0818 11.81
52a -14.8120 73a 0.4219 1.59
53a -14.7656 73a 0.4219 1.1
54a -14.5799 72a -1.0818 1.18
55a -14.1996 72a -1.0818 1.29
59a -13.0757 73a 0.4219 5.07
60a -12.7908 73a 0.4219 1.71

64 singlet∆E (eV): 9.19Osc. strength : 6.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -10.8766 77a 2.8236 1.39
67a -10.8766 81a 3.6454 2.03
67a -10.8766 83a 4.0025 2.91
68a -10.4933 75a 1.5898 1.04
68a -10.4933 77a 2.8236 30.94
68a -10.4933 78a 3.1953 3.67
68a -10.4933 80a 3.5089 3.16
68a -10.4933 81a 3.6454 1.51
68a -10.4933 82a 3.6955 1.01
68a -10.4933 83a 4.0025 3.92

65 singlet∆E (eV): 9.24Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -15.7002 72a -1.0818 1.31
49a -15.4210 73a 0.4219 1.04
51a -15.1267 72a -1.0818 1.82
54a -14.5799 72a -1.0818 4.84
58a -13.5351 72a -1.0818 5.39
59a -13.0757 73a 0.4219 3.39
60a -12.7908 73a 0.4219 1.87
61a -12.6666 73a 0.4219 1.63
64a -12.0806 73a 0.4219 1.23
66a -11.5036 73a 0.4219 1.87

66 singlet∆E (eV): 9.25Osc. strength : 8.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -15.1267 72a -1.0818 3.27
54a -14.5799 72a -1.0818 14.56
56a -14.0245 73a 0.4219 1.37
58a -13.5351 72a -1.0818 9.32
59a -13.0757 72a -1.0818 3.28
59a -13.0757 73a 0.4219 8.6
61a -12.6666 73a 0.4219 5.22
63a -12.1945 76a 2.2563 1.12
64a -12.0806 73a 0.4219 1.57
66a -11.5036 73a 0.4219 3.82

67 singlet∆E (eV): 9.28Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 1.09
48a -15.7002 72a -1.0818 1.19
51a -15.1267 72a -1.0818 1.26
52a -14.8120 72a -1.0818 1.64
54a -14.5799 72a -1.0818 7.19
56a -14.0245 73a 0.4219 1.32
57a -13.9195 72a -1.0818 1.05
58a -13.5351 72a -1.0818 2.34
59a -13.0757 73a 0.4219 5.08
60a -12.7908 72a -1.0818 1.08

68 singlet∆E (eV): 9.31Osc. strength : 6.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -15.8808 72a -1.0818 1.05
51a -15.1267 72a -1.0818 1.31
54a -14.5799 72a -1.0818 6.46
58a -13.5351 72a -1.0818 3.98
59a -13.0757 73a 0.4219 4.69
66a -11.5036 73a 0.4219 1.02
67a -10.8766 73a 0.4219 2.02
67a -10.8766 75a 1.5898 1.92
67a -10.8766 76a 2.2563 1.04
67a -10.8766 77a 2.8236 1.44

69 singlet∆E (eV): 9.33Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 72a -1.0818 1.9
54a -14.5799 72a -1.0818 7.81
64a -12.0806 73a 0.4219 1.9
67a -10.8766 77a 2.8236 2.38
67a -10.8766 81a 3.6454 1.15
67a -10.8766 83a 4.0025 1.3
69a -9.8005 76a 2.2563 8.71
69a -9.8005 77a 2.8236 11.86
69a -9.8005 80a 3.5089 17.85
69a -9.8005 81a 3.6454 3.78

70 singlet∆E (eV): 9.37Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
45a -16.0753 72a -1.0818 1.23
46a -15.9393 72a -1.0818 1.66
49a -15.4210 72a -1.0818 2.8
51a -15.1267 72a -1.0818 4.03
54a -14.5799 72a -1.0818 17.87
55a -14.1996 73a 0.4219 1.01
58a -13.5351 72a -1.0818 2.96
67a -10.8766 78a 3.1953 1.81
67a -10.8766 82a 3.6955 1.43
69a -9.8005 76a 2.2563 5.74

71 singlet∆E (eV): 9.44Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -14.5799 72a -1.0818 4.43
58a -13.5351 72a -1.0818 1.79
63a -12.1945 73a 0.4219 1.56
67a -10.8766 77a 2.8236 13.82
67a -10.8766 80a 3.5089 3.09
67a -10.8766 81a 3.6454 4.21
67a -10.8766 83a 4.0025 5.7
68a -10.4933 77a 2.8236 2.22
68a -10.4933 78a 3.1953 3.41
68a -10.4933 81a 3.6454 2.98

72 singlet∆E (eV): 9.47Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
45a -16.0753 72a -1.0818 1.11
46a -15.9393 72a -1.0818 1.42
49a -15.4210 72a -1.0818 5.75
50a -15.2581 72a -1.0818 3.63
53a -14.7656 72a -1.0818 3.62
56a -14.0245 73a 0.4219 2.64
57a -13.9195 72a -1.0818 1.27
57a -13.9195 73a 0.4219 3.45
58a -13.5351 72a -1.0818 26.93
58a -13.5351 74a 1.4435 2.33

73 singlet∆E (eV): 9.54Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 72a -1.0818 1.01
58a -13.5351 72a -1.0818 2.95
67a -10.8766 77a 2.8236 1.33
67a -10.8766 82a 3.6955 1.05
68a -10.4933 78a 3.1953 4.79
68a -10.4933 79a 3.3072 1.45
68a -10.4933 81a 3.6454 1.16
70a -9.5997 81a 3.6454 2.01
70a -9.5997 85a 4.5076 1.96
71a -8.4508 80a 3.5089 2.09

74 singlet∆E (eV): 9.56Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.4933 77a 2.8236 6.73
68a -10.4933 79a 3.3072 2.8
69a -9.8005 76a 2.2563 2.36
69a -9.8005 77a 2.8236 2.07
69a -9.8005 79a 3.3072 1.73
69a -9.8005 80a 3.5089 2.44
69a -9.8005 84a 4.2456 2.01
69a -9.8005 88a 4.7219 3.08
70a -9.5997 78a 3.1953 1.47
70a -9.5997 88a 4.7219 2.72

75 singlet∆E (eV): 9.59Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -12.7908 73a 0.4219 1.62
66a -11.5036 76a 2.2563 1.81
68a -10.4933 77a 2.8236 1.73
68a -10.4933 78a 3.1953 1.08
69a -9.8005 76a 2.2563 9.52
69a -9.8005 77a 2.8236 6.47
69a -9.8005 78a 3.1953 2.59
69a -9.8005 79a 3.3072 5.24
69a -9.8005 80a 3.5089 7.2
69a -9.8005 81a 3.6454 1.79

76 singlet∆E (eV): 9.65Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 73a 0.4219 1.59
51a -15.1267 72a -1.0818 1.14
56a -14.0245 74a 1.4435 1.13
56a -14.0245 76a 2.2563 1.71
57a -13.9195 73a 0.4219 1.03
60a -12.7908 72a -1.0818 1.8
60a -12.7908 73a 0.4219 8
61a -12.6666 74a 1.4435 1.44
62a -12.4978 73a 0.4219 1.18
63a -12.1945 73a 0.4219 1.61

77 singlet∆E (eV): 9.67Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -10.8766 78a 3.1953 1.51
68a -10.4933 77a 2.8236 8.47
68a -10.4933 78a 3.1953 24.66
68a -10.4933 82a 3.6955 3.22
70a -9.5997 81a 3.6454 1.94
70a -9.5997 83a 4.0025 5.22
70a -9.5997 85a 4.5076 3.37
71a -8.4508 86a 4.5335 1.19
71a -8.4508 88a 4.7219 1.57
71a -8.4508 90a 5.2105 4.75

78 singlet∆E (eV): 9.73Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 73a 0.4219 1.02
58a -13.5351 74a 1.4435 3.5
59a -13.0757 74a 1.4435 1.77
60a -12.7908 74a 1.4435 1.82
61a -12.6666 74a 1.4435 2.65
67a -10.8766 76a 2.2563 1.06
67a -10.8766 77a 2.8236 1.27
68a -10.4933 78a 3.1953 8.95
68a -10.4933 83a 4.0025 1.33
70a -9.5997 81a 3.6454 6.48

79 singlet∆E (eV): 9.75Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -15.2581 74a 1.4435 1.24
52a -14.8120 75a 1.5898 1.03
53a -14.7656 74a 1.4435 1.11
56a -14.0245 74a 1.4435 2.89
56a -14.0245 75a 1.5898 1.63
59a -13.0757 74a 1.4435 1.11
60a -12.7908 73a 0.4219 1.68
60a -12.7908 74a 1.4435 2.09
60a -12.7908 75a 1.5898 1.07
64a -12.0806 74a 1.4435 1.89

80 singlet∆E (eV): 9.75Osc. strength : 8.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
45a -16.0753 72a -1.0818 1.73
46a -15.9393 72a -1.0818 1.96
47a -15.8808 72a -1.0818 1.75
48a -15.7002 72a -1.0818 2.94
50a -15.2581 74a 1.4435 1.36
52a -14.8120 72a -1.0818 1.01
52a -14.8120 74a 1.4435 1.47
52a -14.8120 75a 1.5898 1.2
53a -14.7656 72a -1.0818 1.68
53a -14.7656 74a 1.4435 1.67

81 singlet∆E (eV): 9.77Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 1.66
58a -13.5351 74a 1.4435 3.55
59a -13.0757 74a 1.4435 1.46
60a -12.7908 73a 0.4219 2.17
61a -12.6666 74a 1.4435 1.93
64a -12.0806 76a 2.2563 2.06
65a -11.8864 74a 1.4435 2.32
65a -11.8864 76a 2.2563 4.05
66a -11.5036 74a 1.4435 1.51
66a -11.5036 77a 2.8236 8.48

82 singlet∆E (eV): 9.79Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
45a -16.0753 72a -1.0818 3.43
47a -15.8808 72a -1.0818 4.14
48a -15.7002 72a -1.0818 2.56
53a -14.7656 72a -1.0818 1.21
58a -13.5351 74a 1.4435 3.69
58a -13.5351 75a 1.5898 3.8
61a -12.6666 74a 1.4435 3.78
66a -11.5036 74a 1.4435 1.69
67a -10.8766 73a 0.4219 2.33
67a -10.8766 76a 2.2563 18.59

83 singlet∆E (eV): 9.81Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 1.99
48a -15.7002 72a -1.0818 1.28
52a -14.8120 72a -1.0818 2.12
53a -14.7656 72a -1.0818 4.21
53a -14.7656 74a 1.4435 1.03
56a -14.0245 72a -1.0818 1.91
57a -13.9195 73a 0.4219 3.51
58a -13.5351 74a 1.4435 1.24
60a -12.7908 72a -1.0818 1.32
62a -12.4978 73a 0.4219 6.16

84 singlet∆E (eV): 9.84Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -14.1996 73a 0.4219 1.95
56a -14.0245 72a -1.0818 1.04
58a -13.5351 74a 1.4435 8.77
58a -13.5351 75a 1.5898 2.75
59a -13.0757 74a 1.4435 1.8
60a -12.7908 73a 0.4219 1.35
61a -12.6666 74a 1.4435 6.18
61a -12.6666 75a 1.5898 1.9
62a -12.4978 73a 0.4219 11.27
66a -11.5036 75a 1.5898 2.08

85 singlet∆E (eV): 9.85Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 1.03
53a -14.7656 72a -1.0818 1.12
58a -13.5351 75a 1.5898 1.04
62a -12.4978 73a 0.4219 2.1
68a -10.4933 77a 2.8236 1.25
68a -10.4933 78a 3.1953 3.58
68a -10.4933 79a 3.3072 9.5
68a -10.4933 81a 3.6454 2.32
68a -10.4933 82a 3.6955 1.61
68a -10.4933 83a 4.0025 5.41

86 singlet∆E (eV): 9.87Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
45a -16.0753 72a -1.0818 1.07
48a -15.7002 72a -1.0818 2.46
52a -14.8120 75a 1.5898 1.04
55a -14.1996 73a 0.4219 4.44
56a -14.0245 75a 1.5898 1.1
58a -13.5351 75a 1.5898 1.23
60a -12.7908 75a 1.5898 1.54
62a -12.4978 73a 0.4219 12.73
62a -12.4978 75a 1.5898 1.47
63a -12.1945 73a 0.4219 1.68

87 singlet∆E (eV): 9.89Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -15.8808 72a -1.0818 1.01
58a -13.5351 75a 1.5898 1.3
66a -11.5036 77a 2.8236 2.02
66a -11.5036 78a 3.1953 1.02
66a -11.5036 81a 3.6454 1.19
66a -11.5036 82a 3.6955 1.28
66a -11.5036 83a 4.0025 1.14
69a -9.8005 78a 3.1953 10.84
69a -9.8005 80a 3.5089 1.13
69a -9.8005 82a 3.6955 2.7

88 singlet∆E (eV): 9.92Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -15.8808 72a -1.0818 1.81
49a -15.4210 73a 0.4219 1.24
57a -13.9195 74a 1.4435 1.45
58a -13.5351 74a 1.4435 10.67
58a -13.5351 75a 1.5898 10.92
59a -13.0757 73a 0.4219 1.4
59a -13.0757 75a 1.5898 1.1
61a -12.6666 74a 1.4435 2.38
61a -12.6666 75a 1.5898 3.81
61a -12.6666 76a 2.2563 1.09

89 singlet∆E (eV): 9.92Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -15.8808 72a -1.0818 3
52a -14.8120 72a -1.0818 1.24
52a -14.8120 75a 1.5898 1.51
58a -13.5351 74a 1.4435 2.15
58a -13.5351 75a 1.5898 9.33
59a -13.0757 73a 0.4219 1.21
59a -13.0757 75a 1.5898 2.89
60a -12.7908 75a 1.5898 1
61a -12.6666 75a 1.5898 3.71
65a -11.8864 75a 1.5898 1.01

90 singlet∆E (eV): 9.97Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
45a -16.0753 72a -1.0818 1.01
49a -15.4210 73a 0.4219 1.24
52a -14.8120 75a 1.5898 1.31
53a -14.7656 74a 1.4435 1.46
56a -14.0245 75a 1.5898 1.66
60a -12.7908 73a 0.4219 1.24
60a -12.7908 75a 1.5898 1.69
62a -12.4978 73a 0.4219 2.24
63a -12.1945 73a 0.4219 1.46
63a -12.1945 75a 1.5898 1.06

91 singlet∆E (eV): 9.97Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -15.2581 72a -1.0818 1.23
50a -15.2581 74a 1.4435 1.12
52a -14.8120 75a 1.5898 1.26
53a -14.7656 74a 1.4435 1.45
57a -13.9195 74a 1.4435 1.93
58a -13.5351 74a 1.4435 3.37
58a -13.5351 75a 1.5898 2.95
59a -13.0757 73a 0.4219 1.09
64a -12.0806 74a 1.4435 2.31
66a -11.5036 76a 2.2563 1

92 singlet∆E (eV): 9.99Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -15.2581 72a -1.0818 1.03
50a -15.2581 74a 1.4435 1.39
52a -14.8120 75a 1.5898 4.26
55a -14.1996 74a 1.4435 2.7
56a -14.0245 75a 1.5898 2.04
57a -13.9195 74a 1.4435 3.06
58a -13.5351 75a 1.5898 2.16
60a -12.7908 75a 1.5898 1.28
61a -12.6666 74a 1.4435 1.34
61a -12.6666 75a 1.5898 1.45

93 singlet∆E (eV): 10.00Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -15.8808 72a -1.0818 1.56
63a -12.1945 76a 2.2563 2.51
65a -11.8864 77a 2.8236 1.02
68a -10.4933 78a 3.1953 1.87
68a -10.4933 79a 3.3072 1.76
69a -9.8005 77a 2.8236 1.99
69a -9.8005 80a 3.5089 1.55
69a -9.8005 81a 3.6454 5.81
69a -9.8005 82a 3.6955 11.77
69a -9.8005 83a 4.0025 7.2

94 singlet∆E (eV): 10.01Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -15.8808 72a -1.0818 1.49
48a -15.7002 74a 1.4435 1.97
49a -15.4210 73a 0.4219 1.73
50a -15.2581 72a -1.0818 2.59
53a -14.7656 74a 1.4435 2.57
53a -14.7656 75a 1.5898 1.44
54a -14.5799 74a 1.4435 1.41
55a -14.1996 74a 1.4435 4.83
56a -14.0245 75a 1.5898 1.83
57a -13.9195 74a 1.4435 3.84

95 singlet∆E (eV): 10.05Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
44a -16.6898 72a -1.0818 3.63
46a -15.9393 73a 0.4219 1.23
47a -15.8808 72a -1.0818 8.74
51a -15.1267 72a -1.0818 1.91
51a -15.1267 73a 0.4219 2.66
53a -14.7656 74a 1.4435 5.03
53a -14.7656 76a 2.2563 1.02
55a -14.1996 74a 1.4435 1.87
56a -14.0245 74a 1.4435 2.37
56a -14.0245 75a 1.5898 2.11

96 singlet∆E (eV): 10.07Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 72a -1.0818 2.59
47a -15.8808 72a -1.0818 1.69
50a -15.2581 73a 0.4219 1.02
51a -15.1267 72a -1.0818 1.5
55a -14.1996 75a 1.5898 1.14
60a -12.7908 73a 0.4219 9.76
60a -12.7908 76a 2.2563 1.25
63a -12.1945 73a 0.4219 6.91
63a -12.1945 75a 1.5898 3.39
63a -12.1945 76a 2.2563 6.45

97 singlet∆E (eV): 10.10Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -15.4210 72a -1.0818 1.48
50a -15.2581 75a 1.5898 1.06
52a -14.8120 72a -1.0818 1.65
52a -14.8120 74a 1.4435 6.42
52a -14.8120 75a 1.5898 3.45
53a -14.7656 72a -1.0818 1.58
53a -14.7656 74a 1.4435 9.47
53a -14.7656 75a 1.5898 4.12
54a -14.5799 74a 1.4435 2.63
54a -14.5799 75a 1.5898 2.4

98 singlet∆E (eV): 10.11Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -15.9393 73a 0.4219 1.26
52a -14.8120 74a 1.4435 2.07
52a -14.8120 75a 1.5898 1.32
55a -14.1996 75a 1.5898 1.05
56a -14.0245 76a 2.2563 1.19
57a -13.9195 75a 1.5898 2.73
58a -13.5351 74a 1.4435 1.12
61a -12.6666 76a 2.2563 2.24
62a -12.4978 73a 0.4219 1.57
63a -12.1945 75a 1.5898 1.05

99 singlet∆E (eV): 10.14Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
44a -16.6898 72a -1.0818 2.88
47a -15.8808 72a -1.0818 3.04
49a -15.4210 72a -1.0818 1.24
49a -15.4210 73a 0.4219 1.06
61a -12.6666 73a 0.4219 3.26
61a -12.6666 76a 2.2563 4.6
64a -12.0806 74a 1.4435 1.88
64a -12.0806 77a 2.8236 1.31
64a -12.0806 83a 4.0025 1.96
65a -11.8864 74a 1.4435 4.12

100 singlet∆E (eV): 10.18Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
42a -17.2718 72a -1.0818 1.68
44a -16.6898 72a -1.0818 2.44
46a -15.9393 72a -1.0818 1.53
47a -15.8808 72a -1.0818 2.13
47a -15.8808 73a 0.4219 1.48
49a -15.4210 72a -1.0818 1.54
52a -14.8120 72a -1.0818 1.07
53a -14.7656 74a 1.4435 2.37
56a -14.0245 76a 2.2563 1.2
61a -12.6666 76a 2.2563 1.47

Final results

Total Energy -919.41491171 Eh
Final Single Point Energy -919.38075611
Nuclear Repulsion 1563.50738446 Eh
Dispersion correction -0.089727850 Eh

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