GENERAL INFO

Title: /Principal_dataset/3j 3j-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328679
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O2S3
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C20 1.748194
S2 C18 1.747821
N3 C21 1.370040
N3 H26 1.017974
N3 H25 1.006934
N4 H27 1.023738
N4 C15 1.360586
N4 H28 1.006324
O5 C24 1.284734
O6 C14 1.287672
C7 H29 1.095584
C7 C13 1.511589
C7 C23 1.517067
C7 C11 1.508433
C8 C9 1.360873
C8 H30 1.080749
C8 S10 1.709204
C9 C11 1.426219
C9 H31 1.083399
S10 C12 1.711569
C11 C12 1.364325
C12 H32 1.079974
C13 C14 1.418277
C13 C15 1.393655
C14 N16 1.358333
C15 N17 1.346733
N16 C18 1.338420
N17 C18 1.342356
N19 C21 1.343071
N19 C20 1.343447
C20 N22 1.337576
C21 C23 1.394455
N22 C24 1.359930
C23 C24 1.417609

Solvation input

CPCM Dielectric -0.90972409Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2173.01065669 Eh
Nuclear Repulsion 2428.99935735 Eh
Electronic Energy -4602.01001404 Eh
One Electron Energy -7910.15100380 Eh
Two Electron Energy 3308.14098976 Eh
Potential Energy -4338.64403033 Eh
Kinetic Energy 2165.63337364 Eh
Virial Ratio 2.00340652

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.71198 -0.55822 3.15376
y -1.40495 2.38792 0.98297
z 6.13761 2.00363 8.14124
μ [Debye] 22.33202

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 -79.857802 0.00 0 0.0000
1 singlet -79.713006 3.94 31779 314.678 4.25E-03 -1.94E-01 1.42E-02 7.74E-02 2.10E-01
2 singlet -79.711634 3.98 32080 311.722 4.96E-02 5.93E-01 -2.97E-01 -2.64E-01 7.14E-01
3 singlet -79.706238 4.12 33264 300.625 7.58E-02 1.78E-01 -5.28E-02 8.46E-01 8.66E-01
4 singlet -79.703289 4.20 33912 294.888 3.94E-02 1.49E-01 5.62E-01 -2.10E-01 6.18E-01
5 singlet -79.702625 4.22 34057 293.625 3.74E-02 -2.20E-01 -5.43E-01 -1.33E-01 6.01E-01
6 singlet -79.700748 4.27 34469 290.116 2.14E-03 8.52E-02 -1.13E-01 -1.76E-02 1.43E-01
7 singlet -79.699788 4.30 34680 288.354 2.42E-02 4.46E-01 -1.09E-01 -1.37E-01 4.80E-01
8 singlet -79.699075 4.32 34836 287.059 8.24E-02 3.87E-01 -2.89E-01 -7.38E-01 8.82E-01
9 singlet -79.697037 4.37 35284 283.419 6.35E-01 2.31 -4.95E-01 -5.76E-01 2.43
10 singlet -79.694607 4.44 35817 279.199 2.00E-02 2.18E-01 -3.69E-01 2.65E-02 4.29E-01
11 singlet -79.692968 4.49 36177 276.423 1.95E-03 8.11E-02 -4.94E-02 9.37E-02 1.33E-01
12 singlet -79.691760 4.52 36442 274.412 1.43E-02 -2.85E-01 7.84E-02 2.04E-01 3.60E-01
13 singlet -79.691382 4.53 36525 273.789 5.59E-03 -5.48E-02 1.39E-03 2.17E-01 2.24E-01
14 singlet -79.691197 4.53 36566 273.484 1.42E-02 -1.28E-01 3.25E-02 3.32E-01 3.58E-01
15 singlet -79.689692 4.57 36896 271.037 3.18E-02 3.10E-01 3.91E-02 4.31E-01 5.32E-01
16 singlet -79.688042 4.62 37258 268.402 1.37E-01 1.75E-01 1.25E-01 1.08 1.10
17 singlet -79.687135 4.64 37457 266.976 1.38E-02 2.83E-03 -2.06E-02 3.48E-01 3.48E-01
18 singlet -79.685679 4.68 37776 264.718 2.53E-02 2.28E-01 3.29E-01 2.44E-01 4.69E-01
19 singlet -79.685409 4.69 37836 264.302 1.95E-02 -3.65E-02 1.30E-01 -3.89E-01 4.12E-01
20 singlet -79.684967 4.70 37933 263.627 5.72E-02 5.81E-02 -6.05E-01 3.56E-01 7.05E-01
21 singlet -79.682443 4.77 38487 259.832 5.01E-02 3.38E-01 5.53E-01 -9.20E-02 6.55E-01
22 singlet -79.680831 4.82 38840 257.466 1.99E-02 4.06E-01 6.15E-02 8.00E-03 4.11E-01
23 singlet -79.679935 4.84 39037 256.168 3.52E-04 4.55E-02 -2.77E-02 1.10E-02 5.44E-02
24 singlet -79.679023 4.86 39237 254.862 6.86E-03 -4.75E-02 3.35E-02 2.32E-01 2.39E-01
25 singlet -79.678392 4.88 39376 253.965 1.70E-03 -1.85E-02 5.86E-02 1.02E-01 1.19E-01
26 singlet -79.678025 4.89 39456 253.447 6.09E-03 -1.92E-01 4.13E-02 -1.10E-01 2.25E-01
27 singlet -79.677788 4.90 39508 253.114 2.04E-02 -3.06E-01 -4.28E-02 -2.73E-01 4.12E-01
28 singlet -79.676874 4.92 39709 251.834 4.75E-03 1.83E-01 6.98E-02 -2.75E-02 1.98E-01
29 singlet -79.676702 4.93 39747 251.595 2.42E-03 -1.17E-01 5.26E-02 5.90E-02 1.41E-01
30 singlet -79.676496 4.93 39792 251.309 3.11E-03 3.18E-02 -1.87E-03 1.57E-01 1.60E-01
31 singlet -79.676212 4.94 39854 250.917 6.76E-03 1.90E-01 -3.19E-02 1.36E-01 2.36E-01
32 singlet -79.674555 4.99 40218 248.648 1.14E-02 1.23E-01 -2.51E-01 -1.22E-01 3.05E-01
33 singlet -79.674066 5.00 40325 247.986 3.95E-02 4.57E-01 -1.56E-01 -2.97E-01 5.68E-01
34 singlet -79.673775 5.01 40389 247.594 2.77E-02 -4.20E-01 1.61E-01 1.51E-01 4.75E-01
35 singlet -79.673368 5.02 40478 247.048 6.10E-03 -1.73E-01 1.12E-01 8.41E-02 2.22E-01
36 singlet -79.672860 5.03 40590 246.368 1.44E-02 -3.33E-01 -3.81E-02 6.17E-02 3.41E-01
37 singlet -79.672378 5.05 40696 245.728 2.30E-02 2.03E-01 3.20E-02 3.79E-01 4.31E-01
38 singlet -79.671700 5.06 40844 244.834 5.20E-03 1.95E-01 6.23E-02 -1.80E-03 2.04E-01
39 singlet -79.670837 5.09 41034 243.702 1.94E-02 -3.66E-01 1.38E-01 -5.23E-02 3.95E-01
40 singlet -79.669084 5.14 41419 241.440 2.23E-02 -3.97E-01 1.34E-01 3.30E-02 4.21E-01
41 singlet -79.668655 5.15 41513 240.892 5.07E-02 2.62E-02 -2.35E-02 -6.33E-01 6.34E-01
42 singlet -79.667319 5.18 41806 239.202 4.06E-03 -1.39E-01 7.84E-02 -8.06E-02 1.78E-01
43 singlet -79.667074 5.19 41860 238.895 8.34E-03 1.54E-01 -1.31E-01 1.55E-01 2.56E-01
44 singlet -79.666122 5.22 42069 237.709 1.00E-02 4.63E-02 -4.72E-02 -2.72E-01 2.80E-01
45 singlet -79.665800 5.22 42139 237.310 2.25E-02 1.95E-02 1.00E-01 4.06E-01 4.19E-01
46 singlet -79.665587 5.23 42186 237.046 1.02E-02 1.22E-01 -3.20E-04 2.54E-01 2.82E-01
47 singlet -79.665225 5.24 42266 236.601 1.66E-02 3.05E-01 -9.83E-02 1.64E-01 3.60E-01
48 singlet -79.664917 5.25 42333 236.223 5.85E-03 1.81E-01 -2.83E-02 1.08E-01 2.13E-01
49 singlet -79.664677 5.26 42386 235.930 1.28E-04 -1.31E-02 1.03E-03 -2.86E-02 3.16E-02
50 singlet -79.664200 5.27 42491 235.349 4.14E-03 1.49E-01 -5.73E-02 -8.08E-02 1.79E-01
51 singlet -79.663621 5.28 42618 234.646 1.77E-02 -3.03E-01 1.04E-01 1.84E-01 3.70E-01
52 singlet -79.662953 5.30 42764 233.842 5.21E-03 1.85E-01 -4.50E-02 -6.19E-02 2.00E-01
53 singlet -79.662662 5.31 42828 233.493 5.55E-03 -1.15E-01 4.69E-02 1.64E-01 2.06E-01
54 singlet -79.662111 5.32 42949 232.836 4.03E-02 -5.41E-01 1.13E-01 5.51E-02 5.55E-01
55 singlet -79.661197 5.35 43150 231.753 1.59E-03 3.65E-02 9.52E-02 4.17E-02 1.10E-01
56 singlet -79.660867 5.36 43222 231.365 4.22E-03 1.42E-01 1.01E-01 3.71E-02 1.79E-01
57 singlet -79.660704 5.36 43258 231.174 2.02E-02 -1.51E-01 3.62E-01 -3.58E-03 3.92E-01
58 singlet -79.659393 5.40 43546 229.646 1.15E-02 -9.18E-02 1.56E-01 2.33E-01 2.95E-01
59 singlet -79.659114 5.41 43607 229.324 5.38E-03 -1.78E-01 -8.42E-02 -4.09E-02 2.01E-01
60 singlet -79.658574 5.42 43725 228.702 3.21E-02 -2.55E-01 1.10E-01 4.05E-01 4.91E-01
61 singlet -79.658072 5.43 43836 228.127 5.66E-02 3.20E-01 -2.56E-01 -5.06E-01 6.52E-01
62 singlet -79.656947 5.47 44083 226.849 1.23E-03 2.23E-02 -9.96E-03 9.27E-02 9.59E-02
63 singlet -79.656791 5.47 44117 226.674 1.46E-02 -3.70E-02 -3.28E-01 5.49E-03 3.30E-01
64 singlet -79.656526 5.48 44175 226.376 1.16E-02 -2.26E-01 1.88E-01 8.81E-03 2.94E-01
65 singlet -79.656136 5.49 44260 225.938 1.23E-02 -2.98E-01 2.66E-02 4.17E-02 3.02E-01
66 singlet -79.655823 5.50 44329 225.588 4.82E-03 1.83E-01 -3.67E-02 3.12E-02 1.89E-01
67 singlet -79.655617 5.50 44374 225.357 8.49E-03 2.35E-02 2.54E-02 -2.48E-01 2.51E-01
68 singlet -79.655089 5.52 44490 224.771 1.05E-03 5.00E-02 6.75E-02 2.76E-02 8.85E-02
69 singlet -79.654846 5.52 44544 224.501 1.20E-02 -2.71E-01 -9.32E-02 8.24E-02 2.98E-01
70 singlet -79.654674 5.53 44581 224.312 3.63E-03 2.41E-03 -1.12E-01 1.19E-01 1.63E-01
71 singlet -79.654488 5.53 44622 224.106 1.15E-02 -2.19E-01 1.67E-02 1.91E-01 2.92E-01
72 singlet -79.654388 5.54 44644 223.996 2.58E-03 7.83E-02 -4.40E-02 -1.04E-01 1.38E-01
73 singlet -79.653909 5.55 44749 223.470 2.24E-02 2.63E-01 2.78E-01 -1.35E-01 4.06E-01
74 singlet -79.653535 5.56 44831 223.060 1.14E-03 -3.95E-03 -1.77E-02 -8.97E-02 9.15E-02
75 singlet -79.653507 5.56 44837 223.030 1.40E-02 -5.79E-02 -1.63E-02 -3.15E-01 3.21E-01
76 singlet -79.652540 5.59 45050 221.979 9.83E-03 2.63E-01 -3.62E-02 3.58E-02 2.68E-01
77 singlet -79.652334 5.59 45095 221.757 5.07E-03 3.78E-02 1.72E-01 7.74E-02 1.92E-01
78 singlet -79.651626 5.61 45250 220.995 5.39E-03 1.15E-01 1.36E-01 8.56E-02 1.98E-01
79 singlet -79.651289 5.62 45324 220.635 1.31E-02 -2.55E-01 -1.73E-01 2.16E-02 3.09E-01
80 singlet -79.650798 5.63 45432 220.112 2.62E-02 3.15E-01 2.52E-01 1.64E-01 4.36E-01
81 singlet -79.650242 5.65 45554 219.522 4.83E-03 -6.42E-02 1.39E-01 1.06E-01 1.86E-01
82 singlet -79.649775 5.66 45656 219.029 1.20E-02 -2.12E-03 2.92E-01 -3.06E-02 2.94E-01
83 singlet -79.648823 5.69 45865 218.031 1.57E-02 2.73E-01 -1.47E-01 -1.26E-01 3.35E-01
84 singlet -79.648803 5.69 45870 218.011 9.36E-03 -3.35E-02 2.55E-01 -2.43E-02 2.59E-01
85 singlet -79.648328 5.70 45974 217.516 1.04E-02 1.13E-01 1.56E-02 -2.48E-01 2.74E-01
86 singlet -79.647492 5.72 46158 216.651 1.17E-02 2.84E-01 4.36E-02 -3.26E-02 2.89E-01
87 singlet -79.647360 5.73 46187 216.515 2.12E-02 2.66E-01 2.04E-01 -1.97E-01 3.89E-01
88 singlet -79.646917 5.74 46284 216.061 3.69E-02 -7.54E-02 -4.64E-01 -2.04E-01 5.12E-01
89 singlet -79.646691 5.74 46333 215.829 8.53E-03 -9.70E-02 -1.84E-01 -1.31E-01 2.46E-01
90 singlet -79.646294 5.76 46420 215.424 2.44E-02 -3.44E-01 -1.02E-01 2.10E-01 4.16E-01
91 singlet -79.645959 5.76 46494 215.084 9.50E-03 1.60E-01 1.25E-01 -1.60E-01 2.59E-01
92 singlet -79.645567 5.78 46580 214.686 1.03E-02 4.49E-02 2.65E-01 2.86E-02 2.70E-01
93 singlet -79.645445 5.78 46607 214.562 7.23E-03 -1.38E-01 1.35E-01 -1.15E-01 2.26E-01
94 singlet -79.644885 5.79 46730 213.999 8.78E-03 2.35E-01 3.18E-02 7.25E-02 2.48E-01
95 singlet -79.644874 5.79 46732 213.988 2.59E-02 4.18E-01 1.62E-02 8.81E-02 4.27E-01
96 singlet -79.644397 5.81 46837 213.509 2.44E-03 1.22E-01 -9.75E-03 -4.45E-02 1.31E-01
97 singlet -79.644215 5.81 46877 213.327 5.40E-03 -9.51E-02 1.36E-01 -1.00E-01 1.94E-01
98 singlet -79.644057 5.82 46911 213.170 1.14E-02 6.69E-02 -2.36E-01 1.39E-01 2.83E-01
99 singlet -79.643505 5.83 47033 212.620 7.81E-03 2.26E-01 2.35E-02 -5.17E-02 2.33E-01
100 singlet -79.643243 5.84 47090 212.361 4.10E-03 9.20E-02 1.38E-01 -3.17E-02 1.69E-01
101 singlet -79.643187 5.84 47102 212.305 1.81E-03 -7.05E-02 -8.76E-02 -1.49E-03 1.12E-01
102 singlet -79.642765 5.85 47195 211.889 1.03E-02 8.27E-03 -2.18E-01 -1.56E-01 2.69E-01
103 singlet -79.642441 5.86 47266 211.570 2.49E-02 -2.21E-01 -6.41E-02 3.46E-01 4.16E-01
104 singlet -79.642297 5.86 47298 211.428 1.19E-02 -2.79E-01 -1.54E-02 6.80E-02 2.88E-01
105 singlet -79.641895 5.88 47386 211.035 2.40E-02 -5.34E-02 -5.61E-02 -4.01E-01 4.08E-01
106 singlet -79.641593 5.88 47452 210.740 1.34E-02 2.34E-01 -5.95E-03 1.96E-01 3.05E-01
107 singlet -79.641256 5.89 47526 210.412 1.88E-02 3.29E-01 -1.46E-01 -2.36E-02 3.61E-01
108 singlet -79.640869 5.90 47611 210.037 7.12E-03 5.36E-02 -2.05E-01 6.49E-02 2.21E-01
109 singlet -79.640675 5.91 47654 209.849 1.07E-02 -2.21E-01 -6.16E-02 1.45E-01 2.72E-01
110 singlet -79.640367 5.92 47721 209.552 1.46E-02 2.86E-01 -6.72E-03 -1.38E-01 3.18E-01
111 singlet -79.640251 5.92 47747 209.440 2.42E-03 9.71E-02 -7.15E-02 -4.63E-02 1.29E-01
112 singlet -79.639756 5.93 47855 208.965 5.22E-02 5.96E-01 -6.13E-02 6.27E-03 5.99E-01
113 singlet -79.639652 5.94 47878 208.865 8.89E-03 -2.35E-01 -3.34E-03 -7.58E-02 2.47E-01
114 singlet -79.639519 5.94 47907 208.738 2.06E-03 -8.30E-02 6.93E-02 5.02E-02 1.19E-01
115 singlet -79.639035 5.95 48014 208.276 2.84E-02 3.96E-01 8.67E-03 1.94E-01 4.41E-01
116 singlet -79.639004 5.95 48021 208.246 3.09E-02 -6.91E-02 2.32E-01 -3.91E-01 4.60E-01
117 singlet -79.638562 5.97 48117 207.827 2.01E-02 -2.71E-01 4.57E-02 2.48E-01 3.71E-01
118 singlet -79.638402 5.97 48153 207.675 1.30E-02 -2.51E-01 1.54E-01 4.51E-02 2.98E-01
119 singlet -79.638277 5.97 48180 207.557 6.78E-02 6.46E-01 1.63E-01 1.39E-01 6.81E-01
120 singlet -79.637745 5.99 48297 207.055 2.92E-02 3.23E-01 1.14E-01 -2.85E-01 4.46E-01
121 singlet -79.637544 5.99 48341 206.866 3.02E-02 -3.87E-01 2.30E-01 5.45E-02 4.53E-01
122 singlet -79.637081 6.01 48443 206.432 4.87E-02 -5.63E-01 8.81E-02 7.91E-02 5.75E-01
123 singlet -79.636870 6.01 48489 206.235 1.16E-02 2.78E-01 3.54E-02 -2.45E-02 2.81E-01
124 singlet -79.636827 6.01 48498 206.195 1.73E-02 1.25E-01 1.97E-01 2.51E-01 3.43E-01
125 singlet -79.636255 6.03 48624 205.662 1.42E-02 -3.06E-01 -8.73E-03 -4.78E-02 3.10E-01
126 singlet -79.635969 6.04 48687 205.398 1.70E-02 3.04E-01 1.01E-01 1.08E-01 3.39E-01
127 singlet -79.635590 6.05 48770 205.048 1.77E-02 2.82E-01 -1.00E-04 2.00E-01 3.46E-01
128 singlet -79.635218 6.06 48851 204.704 4.33E-02 2.65E-01 -3.19E-01 -3.46E-01 5.40E-01
129 singlet -79.635016 6.06 48896 204.519 2.17E-02 1.20E-01 -1.79E-01 3.15E-01 3.82E-01
130 singlet -79.634650 6.07 48976 204.183 2.73E-02 9.43E-02 -3.54E-01 -2.21E-01 4.28E-01
131 singlet -79.634489 6.08 49011 204.036 2.67E-02 -2.67E-01 -2.70E-01 1.85E-01 4.23E-01
132 singlet -79.634250 6.08 49064 203.818 3.18E-02 -2.43E-01 -8.00E-02 -3.85E-01 4.62E-01
133 singlet -79.633979 6.09 49123 203.572 2.27E-03 1.15E-01 1.06E-02 -4.27E-02 1.23E-01
134 singlet -79.633166 6.11 49302 202.834 6.60E-03 2.29E-02 -9.38E-02 1.86E-01 2.10E-01
135 singlet -79.632959 6.12 49347 202.648 9.11E-04 7.04E-02 1.12E-02 3.15E-02 7.79E-02
136 singlet -79.632889 6.12 49362 202.585 1.23E-01 -5.26E-01 -7.18E-01 1.81E-01 9.09E-01
137 singlet -79.632486 6.13 49451 202.222 3.56E-03 -3.23E-02 -1.47E-01 -2.91E-02 1.54E-01
138 singlet -79.632404 6.13 49469 202.149 2.82E-02 -3.45E-01 -2.58E-01 -4.67E-02 4.33E-01
139 singlet -79.632196 6.14 49515 201.962 5.47E-02 2.05E-01 -1.50E-01 5.47E-01 6.03E-01
140 singlet -79.632072 6.14 49542 201.852 3.15E-02 1.18E-01 -3.41E-01 -2.81E-01 4.57E-01
141 singlet -79.631547 6.16 49657 201.383 4.70E-03 -1.35E-01 -1.09E-01 3.09E-02 1.76E-01
142 singlet -79.631267 6.16 49719 201.134 3.40E-02 -3.57E-01 -2.91E-01 -1.13E-01 4.74E-01
143 singlet -79.630924 6.17 49794 200.830 1.76E-02 -2.53E-01 -2.27E-01 -2.32E-02 3.41E-01
144 singlet -79.630757 6.18 49831 200.682 9.07E-03 1.75E-01 1.65E-01 -4.14E-02 2.44E-01
145 singlet -79.630455 6.19 49897 200.416 8.47E-03 -1.06E-01 -1.53E-01 1.45E-01 2.36E-01
146 singlet -79.630400 6.19 49909 200.368 3.96E-03 -8.93E-02 1.21E-01 -5.89E-02 1.61E-01
147 singlet -79.630202 6.19 49952 200.193 1.51E-02 -1.94E-01 -2.46E-01 -3.62E-02 3.15E-01
148 singlet -79.629959 6.20 50006 199.979 2.17E-03 -7.47E-02 -6.81E-03 -9.32E-02 1.19E-01
149 singlet -79.629679 6.21 50067 199.734 5.24E-03 -4.17E-02 -7.04E-02 -1.66E-01 1.85E-01
150 singlet -79.629529 6.21 50100 199.603 1.47E-02 1.37E-02 -2.02E-01 2.35E-01 3.10E-01
151 singlet -79.629015 6.23 50213 199.154 3.19E-03 -7.69E-02 1.07E-01 5.90E-02 1.44E-01
152 singlet -79.628903 6.23 50237 199.057 4.92E-03 1.55E-01 -6.21E-02 -6.57E-02 1.79E-01
153 singlet -79.628435 6.24 50340 198.651 8.29E-03 5.56E-02 2.01E-01 1.02E-01 2.32E-01
154 singlet -79.628242 6.25 50382 198.484 4.35E-02 -2.22E-01 -4.84E-01 -1.08E-02 5.33E-01
155 singlet -79.627932 6.25 50450 198.216 1.05E-02 5.77E-02 2.12E-02 2.54E-01 2.62E-01
156 singlet -79.627649 6.26 50513 197.972 5.19E-03 1.68E-01 7.29E-02 1.06E-03 1.84E-01
157 singlet -79.627130 6.28 50626 197.527 5.23E-03 1.36E-02 1.76E-01 -5.21E-02 1.84E-01
158 singlet -79.626945 6.28 50667 197.369 1.39E-02 2.71E-01 1.09E-01 -6.94E-02 3.00E-01
159 singlet -79.626707 6.29 50719 197.165 5.02E-03 -4.29E-02 1.68E-01 4.92E-02 1.80E-01
160 singlet -79.626568 6.29 50750 197.047 6.86E-03 -4.49E-04 -2.02E-01 -5.79E-02 2.10E-01
161 singlet -79.626314 6.30 50806 196.831 2.60E-02 -2.19E-01 -3.05E-01 1.65E-01 4.10E-01
162 singlet -79.625738 6.31 50932 196.342 1.96E-02 -3.19E-01 1.28E-01 8.93E-02 3.56E-01
163 singlet -79.625614 6.32 50959 196.237 4.38E-02 -3.38E-02 -5.15E-01 -1.27E-01 5.32E-01
164 singlet -79.625366 6.32 51014 196.028 1.77E-02 -1.69E-01 -2.92E-01 -8.64E-03 3.38E-01
165 singlet -79.625109 6.33 51070 195.811 1.45E-02 -2.01E-01 -1.39E-01 -1.84E-01 3.06E-01
166 singlet -79.625028 6.33 51088 195.743 1.66E-02 -8.58E-02 -2.92E-01 1.19E-01 3.27E-01
167 singlet -79.624913 6.34 51113 195.647 2.01E-02 -2.14E-01 -2.88E-01 2.48E-02 3.60E-01
168 singlet -79.624735 6.34 51152 195.497 1.37E-02 -1.95E-01 1.22E-01 -1.86E-01 2.97E-01
169 singlet -79.624131 6.36 51285 194.992 2.10E-02 -2.26E-02 1.16E-01 3.48E-01 3.67E-01
170 singlet -79.624009 6.36 51311 194.890 1.01E-02 5.74E-02 -2.42E-01 -5.24E-02 2.54E-01
171 singlet -79.623613 6.37 51398 194.561 3.51E-02 3.52E-02 -4.71E-01 3.78E-02 4.74E-01
172 singlet -79.623579 6.37 51406 194.532 4.90E-03 1.66E-01 -9.11E-03 5.99E-02 1.77E-01
173 singlet -79.623425 6.38 51440 194.405 4.21E-02 8.97E-02 4.89E-01 1.49E-01 5.19E-01
174 singlet -79.623357 6.38 51455 194.348 8.96E-02 -2.14E-01 6.40E-01 3.43E-01 7.57E-01
175 singlet -79.622905 6.39 51554 193.974 7.94E-03 2.02E-01 3.94E-02 -9.02E-02 2.25E-01
176 singlet -79.622696 6.40 51600 193.802 1.44E-02 1.67E-01 -2.19E-01 1.26E-01 3.03E-01
177 singlet -79.622309 6.41 51685 193.483 3.68E-02 7.36E-02 1.96E-01 4.36E-01 4.84E-01
178 singlet -79.621913 6.42 51771 193.159 6.79E-02 1.10E-01 5.60E-01 -3.24E-01 6.57E-01
179 singlet -79.621505 6.43 51861 192.825 2.49E-02 2.74E-01 2.80E-01 -6.60E-02 3.98E-01
180 singlet -79.621366 6.43 51892 192.711 2.00E-02 -1.66E-01 2.48E-01 -1.94E-01 3.56E-01
181 singlet -79.620977 6.44 51977 192.395 1.35E-02 1.63E-01 -2.37E-01 -4.79E-02 2.92E-01
182 singlet -79.620636 6.45 52052 192.118 1.35E-02 1.86E-03 8.90E-02 -2.78E-01 2.92E-01
183 singlet -79.620193 6.47 52149 191.760 2.24E-02 -2.01E-01 2.87E-01 1.36E-01 3.76E-01
184 singlet -79.619950 6.47 52202 191.565 1.63E-02 -2.14E-01 -1.73E-01 1.64E-01 3.21E-01
185 singlet -79.619904 6.47 52212 191.528 2.99E-04 3.55E-02 3.69E-04 -2.49E-02 4.34E-02
186 singlet -79.619771 6.48 52242 191.420 4.32E-03 -5.74E-02 1.45E-01 -5.19E-02 1.65E-01
187 singlet -79.619104 6.50 52388 190.885 9.58E-03 -1.37E-01 9.95E-02 1.76E-01 2.45E-01
188 singlet -79.618974 6.50 52417 190.781 1.68E-03 -7.77E-02 -6.54E-02 1.54E-02 1.02E-01
189 singlet -79.618768 6.50 52462 190.617 8.81E-03 -2.19E-01 -3.63E-02 7.61E-02 2.35E-01
190 singlet -79.618524 6.51 52515 190.423 1.12E-02 -3.93E-02 -2.30E-01 1.27E-01 2.65E-01
191 singlet -79.618353 6.52 52553 190.287 1.14E-01 1.34E-01 8.23E-01 1.34E-01 8.45E-01
192 singlet -79.617955 6.53 52640 189.971 5.82E-03 7.92E-02 1.70E-01 -3.17E-02 1.90E-01
193 singlet -79.617730 6.53 52690 189.793 3.75E-02 3.03E-01 3.62E-01 -1.07E-01 4.84E-01
194 singlet -79.617526 6.54 52734 189.632 4.82E-03 3.01E-02 4.50E-02 1.64E-01 1.73E-01
195 singlet -79.617272 6.55 52790 189.432 1.98E-03 -7.19E-02 -1.67E-02 8.31E-02 1.11E-01
196 singlet -79.617095 6.55 52829 189.292 4.61E-02 -1.23E-01 4.63E-01 2.39E-01 5.36E-01
197 singlet -79.616978 6.55 52855 189.200 8.85E-03 -1.87E-01 -9.55E-02 1.04E-01 2.34E-01
198 singlet -79.616793 6.56 52895 189.055 5.83E-03 1.24E-01 8.51E-02 -1.16E-01 1.90E-01
199 singlet -79.616401 6.57 52981 188.748 2.41E-02 -3.03E-01 -2.40E-02 -2.39E-01 3.87E-01
200 singlet -79.616195 6.57 53026 188.587 3.00E-02 1.00E-01 -1.95E-01 -3.71E-01 4.31E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.94Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 98a 0.0376 1.49
96a -4.9165 100a 0.3995 2.07
97a -4.6060 98a 0.0376 77.58
97a -4.6060 99a 0.1263 16.17

2 singlet∆E (eV): 3.98Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.9165 100a 0.3995 5.18
97a -4.6060 98a 0.0376 19.36
97a -4.6060 99a 0.1263 69.24
97a -4.6060 101a 0.4630 2.53

3 singlet∆E (eV): 4.12Osc. strength : 7.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 99a 0.1263 1.31
96a -4.9165 98a 0.0376 1.84
96a -4.9165 99a 0.1263 34.99
96a -4.9165 101a 0.4630 2.98
96a -4.9165 105a 0.8476 1.14
97a -4.6060 100a 0.3995 47.03
97a -4.6060 101a 0.4630 2.41
97a -4.6060 102a 0.5881 1.44
97a -4.6060 104a 0.7215 1.63

4 singlet∆E (eV): 4.20Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9274 98a 0.0376 2.52
95a -4.9274 99a 0.1263 50.38
95a -4.9274 100a 0.3995 29.65
95a -4.9274 101a 0.4630 1.37
95a -4.9274 104a 0.7215 8.01
95a -4.9274 105a 0.8476 2.28
96a -4.9165 99a 0.1263 1.27

5 singlet∆E (eV): 4.22Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 98a 0.0376 5.19
94a -4.9389 99a 0.1263 40.56
94a -4.9389 100a 0.3995 24.3
94a -4.9389 101a 0.4630 11.47
94a -4.9389 102a 0.5881 2.33
94a -4.9389 103a 0.6189 2.68
94a -4.9389 105a 0.8476 5.43
96a -4.9165 99a 0.1263 1.87

6 singlet∆E (eV): 4.27Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 98a 0.0376 18.76
94a -4.9389 99a 0.1263 5.7
94a -4.9389 102a 0.5881 13.95
94a -4.9389 103a 0.6189 26.81
94a -4.9389 104a 0.7215 3.89
94a -4.9389 105a 0.8476 6.38
94a -4.9389 106a 0.8670 10.15
94a -4.9389 108a 1.0397 4.03
94a -4.9389 109a 1.0617 1.06

7 singlet∆E (eV): 4.30Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9274 98a 0.0376 3.27
95a -4.9274 102a 0.5881 23.68
95a -4.9274 103a 0.6189 28.7
95a -4.9274 105a 0.8476 1.85
95a -4.9274 106a 0.8670 21.74
95a -4.9274 107a 0.9038 5.87
95a -4.9274 108a 1.0397 1.99
95a -4.9274 110a 1.1698 1.01
97a -4.6060 102a 0.5881 2.57
97a -4.6060 103a 0.6189 1.86

8 singlet∆E (eV): 4.32Osc. strength : 8.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 98a 0.0376 1.42
92a -5.9476 98a 0.0376 1.04
94a -4.9389 98a 0.0376 1.68
96a -4.9165 98a 0.0376 87.49
96a -4.9165 99a 0.1263 1.75
97a -4.6060 103a 0.6189 2.74

9 singlet∆E (eV): 4.37Osc. strength : 6.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9274 103a 0.6189 2.5
96a -4.9165 98a 0.0376 2.84
96a -4.9165 105a 0.8476 1.25
96a -4.9165 106a 0.8670 3.58
96a -4.9165 107a 0.9038 1.13
97a -4.6060 100a 0.3995 1.38
97a -4.6060 102a 0.5881 34.89
97a -4.6060 103a 0.6189 43.07

10 singlet∆E (eV): 4.44Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 99a 0.1263 3.56
96a -4.9165 100a 0.3995 15.14
96a -4.9165 102a 0.5881 1.28
96a -4.9165 104a 0.7215 3.49
97a -4.6060 99a 0.1263 8.72
97a -4.6060 101a 0.4630 33.89
97a -4.6060 102a 0.5881 5.97
97a -4.6060 103a 0.6189 4.35
97a -4.6060 104a 0.7215 6.46
97a -4.6060 105a 0.8476 8.9

11 singlet∆E (eV): 4.49Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9274 98a 0.0376 91.84
95a -4.9274 99a 0.1263 1.92
95a -4.9274 103a 0.6189 2.16
95a -4.9274 106a 0.8670 1.06

12 singlet∆E (eV): 4.52Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 98a 0.0376 1.27
94a -4.9389 99a 0.1263 1.16
96a -4.9165 99a 0.1263 23.32
97a -4.6060 100a 0.3995 21.2
97a -4.6060 101a 0.4630 13.6
97a -4.6060 102a 0.5881 12.8
97a -4.6060 103a 0.6189 19.66

13 singlet∆E (eV): 4.53Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 98a 0.0376 55.22
94a -4.9389 102a 0.5881 2.77
94a -4.9389 103a 0.6189 7.57
94a -4.9389 105a 0.8476 2.3
94a -4.9389 106a 0.8670 1.07
94a -4.9389 108a 1.0397 1.63
96a -4.9165 99a 0.1263 9.96
97a -4.6060 100a 0.3995 6.37
97a -4.6060 101a 0.4630 2.02
97a -4.6060 102a 0.5881 3.44

14 singlet∆E (eV): 4.53Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 98a 0.0376 15.05
94a -4.9389 99a 0.1263 1.55
94a -4.9389 102a 0.5881 1.52
94a -4.9389 103a 0.6189 2.45
96a -4.9165 98a 0.0376 1.42
96a -4.9165 99a 0.1263 17.74
96a -4.9165 100a 0.3995 1.46
96a -4.9165 105a 0.8476 2.07
97a -4.6060 100a 0.3995 11.42
97a -4.6060 101a 0.4630 13.16

15 singlet∆E (eV): 4.57Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 99a 0.1263 1.95
96a -4.9165 100a 0.3995 16.57
96a -4.9165 102a 0.5881 2.19
96a -4.9165 104a 0.7215 1.09
97a -4.6060 100a 0.3995 1.11
97a -4.6060 101a 0.4630 17.01
97a -4.6060 102a 0.5881 10.79
97a -4.6060 103a 0.6189 6.67
97a -4.6060 104a 0.7215 4.02
97a -4.6060 105a 0.8476 9.9

16 singlet∆E (eV): 4.62Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.9165 100a 0.3995 1.8
96a -4.9165 101a 0.4630 8.48
96a -4.9165 102a 0.5881 4.67
96a -4.9165 103a 0.6189 14.22
96a -4.9165 104a 0.7215 1.14
97a -4.6060 100a 0.3995 1.5
97a -4.6060 102a 0.5881 2.51
97a -4.6060 103a 0.6189 2.07
97a -4.6060 104a 0.7215 32.49
97a -4.6060 105a 0.8476 10.18

17 singlet∆E (eV): 4.64Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 99a 0.1263 1.71
96a -4.9165 99a 0.1263 1.53
96a -4.9165 100a 0.3995 1.89
96a -4.9165 102a 0.5881 1
96a -4.9165 104a 0.7215 2.23
96a -4.9165 105a 0.8476 1.57
96a -4.9165 109a 1.0617 2.26
97a -4.6060 101a 0.4630 4.09
97a -4.6060 105a 0.8476 6.43
97a -4.6060 106a 0.8670 36.51

18 singlet∆E (eV): 4.68Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 99a 0.1263 10.3
94a -4.9389 100a 0.3995 5.59
94a -4.9389 101a 0.4630 2.33
94a -4.9389 102a 0.5881 2.73
94a -4.9389 105a 0.8476 3.37
94a -4.9389 108a 1.0397 2.27
95a -4.9274 99a 0.1263 24.19
95a -4.9274 100a 0.3995 8
95a -4.9274 104a 0.7215 9.99
95a -4.9274 105a 0.8476 6.9

19 singlet∆E (eV): 4.69Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 99a 0.1263 22.4
94a -4.9389 100a 0.3995 4.19
94a -4.9389 101a 0.4630 3.81
94a -4.9389 102a 0.5881 3.48
94a -4.9389 105a 0.8476 7.82
94a -4.9389 106a 0.8670 1.17
94a -4.9389 108a 1.0397 2.56
95a -4.9274 99a 0.1263 12.02
95a -4.9274 100a 0.3995 12.42
95a -4.9274 104a 0.7215 9.13

20 singlet∆E (eV): 4.70Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 99a 0.1263 6.46
94a -4.9389 100a 0.3995 4.04
94a -4.9389 102a 0.5881 1.6
94a -4.9389 105a 0.8476 2.52
94a -4.9389 106a 0.8670 1.03
96a -4.9165 101a 0.4630 2.54
96a -4.9165 102a 0.5881 8.44
96a -4.9165 103a 0.6189 6.64
96a -4.9165 105a 0.8476 1.62
96a -4.9165 108a 1.0397 4.07

21 singlet∆E (eV): 4.77Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 100a 0.3995 1.27
96a -4.9165 100a 0.3995 1.37
96a -4.9165 102a 0.5881 8.55
96a -4.9165 104a 0.7215 1.05
96a -4.9165 105a 0.8476 2.8
96a -4.9165 106a 0.8670 4.82
96a -4.9165 107a 0.9038 2.96
96a -4.9165 110a 1.1698 2.12
97a -4.6060 100a 0.3995 2.02
97a -4.6060 104a 0.7215 1.36

22 singlet∆E (eV): 4.82Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 100a 0.3995 1.14
96a -4.9165 100a 0.3995 29.47
96a -4.9165 102a 0.5881 9.72
96a -4.9165 103a 0.6189 9.75
96a -4.9165 104a 0.7215 1.72
96a -4.9165 108a 1.0397 2.5
96a -4.9165 109a 1.0617 1.41
97a -4.6060 99a 0.1263 1.72
97a -4.6060 104a 0.7215 6.76
97a -4.6060 105a 0.8476 13.79

23 singlet∆E (eV): 4.84Osc. strength : 3.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9274 100a 0.3995 17.03
95a -4.9274 101a 0.4630 36.54
95a -4.9274 104a 0.7215 14.81
95a -4.9274 106a 0.8670 10.07
95a -4.9274 107a 0.9038 2.1
95a -4.9274 109a 1.0617 3.95
95a -4.9274 110a 1.1698 3.27
95a -4.9274 111a 1.2555 2.26
96a -4.9165 101a 0.4630 1.44

24 singlet∆E (eV): 4.86Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 101a 0.4630 2.5
94a -4.9389 102a 0.5881 1.28
96a -4.9165 100a 0.3995 1.17
96a -4.9165 101a 0.4630 43.75
96a -4.9165 102a 0.5881 5.31
96a -4.9165 103a 0.6189 9
96a -4.9165 107a 0.9038 2.79
97a -4.6060 101a 0.4630 2.39
97a -4.6060 104a 0.7215 8.36
97a -4.6060 106a 0.8670 2.15

25 singlet∆E (eV): 4.88Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 101a 0.4630 3.01
96a -4.9165 100a 0.3995 7.01
96a -4.9165 101a 0.4630 2.99
96a -4.9165 102a 0.5881 11.62
96a -4.9165 103a 0.6189 17.64
96a -4.9165 106a 0.8670 4.42
96a -4.9165 109a 1.0617 1.27
97a -4.6060 101a 0.4630 1.65
97a -4.6060 104a 0.7215 4.36
97a -4.6060 105a 0.8476 21.24

26 singlet∆E (eV): 4.89Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 100a 0.3995 23.07
94a -4.9389 101a 0.4630 27.99
94a -4.9389 107a 0.9038 1.01
94a -4.9389 108a 1.0397 8.98
95a -4.9274 101a 0.4630 1.43
95a -4.9274 102a 0.5881 1.24
95a -4.9274 103a 0.6189 1.12
96a -4.9165 100a 0.3995 1.4
96a -4.9165 101a 0.4630 7.3
96a -4.9165 102a 0.5881 5.54

27 singlet∆E (eV): 4.90Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 100a 0.3995 5.58
94a -4.9389 101a 0.4630 13.55
95a -4.9274 102a 0.5881 2.55
96a -4.9165 102a 0.5881 14.65
96a -4.9165 103a 0.6189 6.36
96a -4.9165 105a 0.8476 5.71
96a -4.9165 106a 0.8670 2.9
96a -4.9165 108a 1.0397 2.52
97a -4.6060 104a 0.7215 3.33
97a -4.6060 105a 0.8476 2.69

28 singlet∆E (eV): 4.92Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 100a 0.3995 11.76
94a -4.9389 102a 0.5881 6.81
94a -4.9389 103a 0.6189 9.15
94a -4.9389 106a 0.8670 1.31
94a -4.9389 107a 0.9038 1.64
94a -4.9389 108a 1.0397 1.54
94a -4.9389 109a 1.0617 5.89
95a -4.9274 102a 0.5881 3.84
95a -4.9274 103a 0.6189 4.75
95a -4.9274 105a 0.8476 1.31

29 singlet∆E (eV): 4.93Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 99a 0.1263 1.08
94a -4.9389 101a 0.4630 9.38
94a -4.9389 102a 0.5881 16.09
94a -4.9389 103a 0.6189 5.92
94a -4.9389 104a 0.7215 1.71
94a -4.9389 106a 0.8670 8.5
94a -4.9389 107a 0.9038 12.63
94a -4.9389 108a 1.0397 22.07
94a -4.9389 109a 1.0617 4.65
94a -4.9389 110a 1.1698 1.04

30 singlet∆E (eV): 4.93Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 100a 0.3995 4.55
94a -4.9389 101a 0.4630 3.7
94a -4.9389 102a 0.5881 8.92
94a -4.9389 103a 0.6189 3
94a -4.9389 105a 0.8476 2.34
94a -4.9389 106a 0.8670 5.72
94a -4.9389 107a 0.9038 2.11
94a -4.9389 108a 1.0397 4.37
94a -4.9389 109a 1.0617 7.05
94a -4.9389 110a 1.1698 1.75

31 singlet∆E (eV): 4.94Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 101a 0.4630 1.46
94a -4.9389 108a 1.0397 1.67
94a -4.9389 109a 1.0617 1.52
95a -4.9274 100a 0.3995 3.55
95a -4.9274 102a 0.5881 10.59
95a -4.9274 103a 0.6189 7.66
95a -4.9274 104a 0.7215 1.49
95a -4.9274 105a 0.8476 1.82
95a -4.9274 106a 0.8670 3.55
95a -4.9274 107a 0.9038 1.44

32 singlet∆E (eV): 4.99Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 98a 0.0376 2
95a -4.9274 99a 0.1263 3.27
95a -4.9274 100a 0.3995 12.89
95a -4.9274 101a 0.4630 6.66
95a -4.9274 102a 0.5881 13.13
95a -4.9274 103a 0.6189 7.69
95a -4.9274 104a 0.7215 7.76
95a -4.9274 105a 0.8476 3.11
95a -4.9274 109a 1.0617 13.32
95a -4.9274 110a 1.1698 1.23

33 singlet∆E (eV): 5.00Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 98a 0.0376 4.93
93a -5.6579 102a 0.5881 1.21
93a -5.6579 103a 0.6189 2.11
94a -4.9389 101a 0.4630 3.53
94a -4.9389 106a 0.8670 1.28
95a -4.9274 100a 0.3995 2.44
95a -4.9274 101a 0.4630 16.16
95a -4.9274 104a 0.7215 1.31
95a -4.9274 105a 0.8476 2.76
95a -4.9274 106a 0.8670 2.08

34 singlet∆E (eV): 5.01Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 98a 0.0376 3.9
93a -5.6579 103a 0.6189 1.22
94a -4.9389 106a 0.8670 1.63
95a -4.9274 101a 0.4630 16.76
95a -4.9274 102a 0.5881 5.63
95a -4.9274 103a 0.6189 4.88
95a -4.9274 105a 0.8476 5.56
95a -4.9274 106a 0.8670 6.95
95a -4.9274 107a 0.9038 8.54
95a -4.9274 109a 1.0617 8.83

35 singlet∆E (eV): 5.02Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 98a 0.0376 68.6
93a -5.6579 99a 0.1263 4.09
96a -4.9165 105a 0.8476 3.93
96a -4.9165 106a 0.8670 4.14
97a -4.6060 98a 0.0376 1.69
97a -4.6060 110a 1.1698 1.61
97a -4.6060 111a 1.2555 1.06

36 singlet∆E (eV): 5.03Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 99a 0.1263 3.38
94a -4.9389 100a 0.3995 1.21
94a -4.9389 101a 0.4630 4.81
94a -4.9389 102a 0.5881 16.44
94a -4.9389 103a 0.6189 7.3
94a -4.9389 104a 0.7215 2.51
94a -4.9389 105a 0.8476 18.23
94a -4.9389 106a 0.8670 3.74
94a -4.9389 108a 1.0397 10.64
94a -4.9389 110a 1.1698 1.3

37 singlet∆E (eV): 5.05Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 98a 0.0376 10.74
93a -5.6579 99a 0.1263 7.34
94a -4.9389 102a 0.5881 1.04
96a -4.9165 104a 0.7215 15.71
96a -4.9165 105a 0.8476 2.01
96a -4.9165 107a 0.9038 7.94
96a -4.9165 109a 1.0617 2.76
97a -4.6060 104a 0.7215 6.89
97a -4.6060 105a 0.8476 3.72
97a -4.6060 106a 0.8670 1.73

38 singlet∆E (eV): 5.06Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 98a 0.0376 1.67
93a -5.6579 99a 0.1263 23.61
93a -5.6579 105a 0.8476 1.7
96a -4.9165 100a 0.3995 2.93
96a -4.9165 104a 0.7215 4.06
96a -4.9165 106a 0.8670 3.54
96a -4.9165 107a 0.9038 2.28
96a -4.9165 109a 1.0617 4.27
96a -4.9165 112a 1.2829 1.01
97a -4.6060 105a 0.8476 4.32

39 singlet∆E (eV): 5.09Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 100a 0.3995 1.26
93a -5.6579 99a 0.1263 40.21
96a -4.9165 100a 0.3995 1.97
96a -4.9165 104a 0.7215 2.49
96a -4.9165 105a 0.8476 1.87
96a -4.9165 107a 0.9038 1.69
96a -4.9165 109a 1.0617 4.05
97a -4.6060 105a 0.8476 3.48
97a -4.6060 106a 0.8670 2.56
97a -4.6060 107a 0.9038 3.46

40 singlet∆E (eV): 5.14Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 99a 0.1263 2.02
93a -5.6579 103a 0.6189 1.47
96a -4.9165 101a 0.4630 2.51
96a -4.9165 103a 0.6189 1.07
96a -4.9165 104a 0.7215 23.39
96a -4.9165 106a 0.8670 2.32
96a -4.9165 107a 0.9038 16.36
96a -4.9165 108a 1.0397 13.14
96a -4.9165 109a 1.0617 6.12
97a -4.6060 108a 1.0397 7.37

41 singlet∆E (eV): 5.15Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9476 99a 0.1263 1.21
93a -5.6579 100a 0.3995 2.28
96a -4.9165 102a 0.5881 1.52
96a -4.9165 104a 0.7215 4.59
96a -4.9165 105a 0.8476 12.15
96a -4.9165 106a 0.8670 14.06
96a -4.9165 107a 0.9038 3.21
96a -4.9165 108a 1.0397 6.8
96a -4.9165 109a 1.0617 4.23
97a -4.6060 108a 1.0397 1.71

42 singlet∆E (eV): 5.18Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9274 101a 0.4630 9.54
95a -4.9274 103a 0.6189 1.46
95a -4.9274 104a 0.7215 25.44
95a -4.9274 105a 0.8476 17.51
95a -4.9274 107a 0.9038 1.58
95a -4.9274 109a 1.0617 3.06
95a -4.9274 112a 1.2829 2.63
95a -4.9274 119a 1.9834 1.29
96a -4.9165 102a 0.5881 1.26
96a -4.9165 103a 0.6189 1.2

43 singlet∆E (eV): 5.19Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9476 99a 0.1263 1.72
95a -4.9274 101a 0.4630 3.96
95a -4.9274 103a 0.6189 1.14
95a -4.9274 104a 0.7215 11.78
95a -4.9274 105a 0.8476 9.2
95a -4.9274 107a 0.9038 1.2
95a -4.9274 109a 1.0617 1.26
95a -4.9274 112a 1.2829 1.11
96a -4.9165 102a 0.5881 2.06
96a -4.9165 103a 0.6189 1.4

44 singlet∆E (eV): 5.22Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 98a 0.0376 4.37
91a -5.9857 99a 0.1263 3.34
92a -5.9476 98a 0.0376 6.68
92a -5.9476 99a 0.1263 11.37
93a -5.6579 99a 0.1263 1.48
93a -5.6579 100a 0.3995 8.42
94a -4.9389 103a 0.6189 1.87
96a -4.9165 102a 0.5881 2.32
96a -4.9165 103a 0.6189 1.3
96a -4.9165 104a 0.7215 1.47

45 singlet∆E (eV): 5.22Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1154 98a 0.0376 2.61
91a -5.9857 98a 0.0376 14.79
91a -5.9857 99a 0.1263 8.72
92a -5.9476 98a 0.0376 38.24
92a -5.9476 99a 0.1263 2.52
94a -4.9389 105a 0.8476 1.1
96a -4.9165 98a 0.0376 1.48
96a -4.9165 104a 0.7215 1.99
96a -4.9165 105a 0.8476 4.02
97a -4.6060 109a 1.0617 1.04

46 singlet∆E (eV): 5.23Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 99a 0.1263 6.2
93a -5.6579 100a 0.3995 1.93
94a -4.9389 100a 0.3995 2.58
94a -4.9389 102a 0.5881 6.98
94a -4.9389 103a 0.6189 14.61
94a -4.9389 104a 0.7215 23.34
94a -4.9389 105a 0.8476 6.04
94a -4.9389 106a 0.8670 4.56
94a -4.9389 108a 1.0397 13.92
96a -4.9165 105a 0.8476 1.73

47 singlet∆E (eV): 5.24Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 98a 0.0376 2.05
91a -5.9857 99a 0.1263 7.38
92a -5.9476 98a 0.0376 1.28
92a -5.9476 99a 0.1263 2.73
93a -5.6579 100a 0.3995 1.68
94a -4.9389 103a 0.6189 2.14
94a -4.9389 104a 0.7215 4.07
94a -4.9389 105a 0.8476 1.42
94a -4.9389 108a 1.0397 3.07
95a -4.9274 103a 0.6189 1.27

48 singlet∆E (eV): 5.25Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 98a 0.0376 16.99
91a -5.9857 99a 0.1263 7.24
91a -5.9857 100a 0.3995 1.09
92a -5.9476 98a 0.0376 3.37
92a -5.9476 99a 0.1263 29.65
92a -5.9476 100a 0.3995 1.15
93a -5.6579 102a 0.5881 2.25
95a -4.9274 102a 0.5881 1.21
95a -4.9274 106a 0.8670 2.12
95a -4.9274 107a 0.9038 1.32

49 singlet∆E (eV): 5.26Osc. strength : 1.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 98a 0.0376 1.49
91a -5.9857 99a 0.1263 1.02
92a -5.9476 99a 0.1263 2.87
95a -4.9274 101a 0.4630 2.13
95a -4.9274 102a 0.5881 14.24
95a -4.9274 103a 0.6189 16.49
95a -4.9274 106a 0.8670 32.04
95a -4.9274 107a 0.9038 16.33
95a -4.9274 109a 1.0617 1.5
95a -4.9274 110a 1.1698 2.68

50 singlet∆E (eV): 5.27Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 99a 0.1263 4.72
94a -4.9389 100a 0.3995 1.39
94a -4.9389 101a 0.4630 4.24
94a -4.9389 102a 0.5881 2.5
94a -4.9389 103a 0.6189 2.07
94a -4.9389 106a 0.8670 17.56
94a -4.9389 107a 0.9038 42.47
94a -4.9389 108a 1.0397 2.81
94a -4.9389 115a 1.5799 1.75
97a -4.6060 111a 1.2555 1.62

51 singlet∆E (eV): 5.28Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 98a 0.0376 1.83
91a -5.9857 99a 0.1263 14.12
92a -5.9476 99a 0.1263 3.43
93a -5.6579 100a 0.3995 6.54
94a -4.9389 106a 0.8670 4.06
94a -4.9389 107a 0.9038 4.57
96a -4.9165 104a 0.7215 1.37
96a -4.9165 105a 0.8476 10.38
96a -4.9165 107a 0.9038 5.17
97a -4.6060 109a 1.0617 3.19

52 singlet∆E (eV): 5.30Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 98a 0.0376 1.36
94a -4.9389 103a 0.6189 2.9
94a -4.9389 104a 0.7215 35.29
94a -4.9389 105a 0.8476 10.02
94a -4.9389 106a 0.8670 16.95
94a -4.9389 107a 0.9038 1.93
94a -4.9389 108a 1.0397 1.72
94a -4.9389 109a 1.0617 1.02
95a -4.9274 105a 0.8476 1.01
96a -4.9165 104a 0.7215 2.32

53 singlet∆E (eV): 5.31Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 98a 0.0376 15.13
92a -5.9476 98a 0.0376 11.19
94a -4.9389 104a 0.7215 12.1
94a -4.9389 105a 0.8476 4.41
94a -4.9389 107a 0.9038 3.13
96a -4.9165 108a 1.0397 3.93
96a -4.9165 109a 1.0617 2.8
96a -4.9165 110a 1.1698 2.5
96a -4.9165 112a 1.2829 2.48
97a -4.6060 112a 1.2829 1.22

54 singlet∆E (eV): 5.32Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 98a 0.0376 28.59
92a -5.9476 98a 0.0376 27.99
92a -5.9476 99a 0.1263 4.06
94a -4.9389 104a 0.7215 1.89
94a -4.9389 105a 0.8476 1.39
96a -4.9165 105a 0.8476 1.06
96a -4.9165 107a 0.9038 2.8
96a -4.9165 108a 1.0397 5.1
96a -4.9165 111a 1.2555 1.43
97a -4.6060 108a 1.0397 1.12

55 singlet∆E (eV): 5.35Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9274 100a 0.3995 2.58
95a -4.9274 102a 0.5881 2.47
95a -4.9274 103a 0.6189 1.51
95a -4.9274 104a 0.7215 1.19
95a -4.9274 105a 0.8476 25.96
95a -4.9274 106a 0.8670 5.47
95a -4.9274 107a 0.9038 6.1
95a -4.9274 108a 1.0397 4.92
95a -4.9274 109a 1.0617 8.54
95a -4.9274 110a 1.1698 1.84

56 singlet∆E (eV): 5.36Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 99a 0.1263 1.14
90a -6.1154 99a 0.1263 7.2
91a -5.9857 98a 0.0376 2.48
91a -5.9857 100a 0.3995 1.29
92a -5.9476 99a 0.1263 6.48
92a -5.9476 100a 0.3995 1.02
93a -5.6579 103a 0.6189 1.23
96a -4.9165 107a 0.9038 6.21
96a -4.9165 108a 1.0397 6.26
96a -4.9165 109a 1.0617 4.11

57 singlet∆E (eV): 5.36Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 99a 0.1263 4.78
90a -6.1154 98a 0.0376 3.27
90a -6.1154 99a 0.1263 28.1
90a -6.1154 100a 0.3995 2.3
90a -6.1154 101a 0.4630 2.04
91a -5.9857 99a 0.1263 1.86
91a -5.9857 100a 0.3995 2.97
92a -5.9476 99a 0.1263 1.8
92a -5.9476 100a 0.3995 3.5
93a -5.6579 100a 0.3995 2.18

58 singlet∆E (eV): 5.40Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 99a 0.1263 1.97
93a -5.6579 102a 0.5881 2.94
94a -4.9389 100a 0.3995 1.34
94a -4.9389 102a 0.5881 1.27
94a -4.9389 104a 0.7215 2.55
94a -4.9389 105a 0.8476 5.61
94a -4.9389 106a 0.8670 4.99
94a -4.9389 107a 0.9038 6.57
94a -4.9389 109a 1.0617 23.15
94a -4.9389 110a 1.1698 5.02

59 singlet∆E (eV): 5.41Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 99a 0.1263 2.08
90a -6.1154 98a 0.0376 2.76
90a -6.1154 99a 0.1263 12.22
90a -6.1154 100a 0.3995 1.72
90a -6.1154 101a 0.4630 1.04
91a -5.9857 99a 0.1263 5.42
93a -5.6579 103a 0.6189 1.47
94a -4.9389 109a 1.0617 1.84
94a -4.9389 110a 1.1698 1.41
96a -4.9165 105a 0.8476 3.33

60 singlet∆E (eV): 5.42Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 98a 0.0376 4.23
90a -6.1154 98a 0.0376 3.2
90a -6.1154 99a 0.1263 3.36
93a -5.6579 100a 0.3995 1.63
93a -5.6579 102a 0.5881 4.68
94a -4.9389 104a 0.7215 1.68
94a -4.9389 105a 0.8476 1.6
94a -4.9389 106a 0.8670 2.72
94a -4.9389 107a 0.9038 2.92
94a -4.9389 109a 1.0617 17.94

61 singlet∆E (eV): 5.43Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 1.89
85a -6.6923 116a 1.6988 1.09
89a -6.1486 98a 0.0376 36.8
89a -6.1486 103a 0.6189 1.14
90a -6.1154 98a 0.0376 29.68
91a -5.9857 98a 0.0376 2.06
92a -5.9476 98a 0.0376 1.19
92a -5.9476 99a 0.1263 1.03
96a -4.9165 111a 1.2555 4.86
97a -4.6060 114a 1.5568 1.06

62 singlet∆E (eV): 5.47Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1154 98a 0.0376 3.58
95a -4.9274 100a 0.3995 1.68
95a -4.9274 105a 0.8476 1.79
95a -4.9274 106a 0.8670 1.97
95a -4.9274 107a 0.9038 16.72
95a -4.9274 108a 1.0397 16.6
95a -4.9274 109a 1.0617 5.1
95a -4.9274 110a 1.1698 6.25
95a -4.9274 111a 1.2555 14.89
95a -4.9274 112a 1.2829 11.97

63 singlet∆E (eV): 5.47Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 1.21
87a -6.4486 102a 0.5881 1.53
87a -6.4486 103a 0.6189 3.85
88a -6.4120 105a 0.8476 1.23
88a -6.4120 106a 0.8670 2.83
89a -6.1486 98a 0.0376 13.62
89a -6.1486 99a 0.1263 2.81
89a -6.1486 102a 0.5881 2.32
89a -6.1486 103a 0.6189 3.63
90a -6.1154 98a 0.0376 24.73

64 singlet∆E (eV): 5.48Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4120 103a 0.6189 1.51
89a -6.1486 98a 0.0376 1.17
89a -6.1486 99a 0.1263 28.9
90a -6.1154 98a 0.0376 1.01
90a -6.1154 99a 0.1263 1.94
91a -5.9857 99a 0.1263 1.37
92a -5.9476 99a 0.1263 2.03
93a -5.6579 100a 0.3995 2.86
93a -5.6579 101a 0.4630 11.17
93a -5.6579 106a 0.8670 1.06

65 singlet∆E (eV): 5.49Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 103a 0.6189 1.32
89a -6.1486 99a 0.1263 10
89a -6.1486 103a 0.6189 1.5
90a -6.1154 99a 0.1263 1.08
92a -5.9476 99a 0.1263 2.21
93a -5.6579 100a 0.3995 1.31
95a -4.9274 108a 1.0397 2.16
95a -4.9274 110a 1.1698 4.73
95a -4.9274 111a 1.2555 12.92
95a -4.9274 118a 1.8383 1.36

66 singlet∆E (eV): 5.50Osc. strength : 4.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1154 98a 0.0376 3.03
90a -6.1154 99a 0.1263 1.67
91a -5.9857 99a 0.1263 2.56
91a -5.9857 106a 0.8670 1
93a -5.6579 100a 0.3995 7.8
93a -5.6579 102a 0.5881 16.66
93a -5.6579 103a 0.6189 13.94
93a -5.6579 104a 0.7215 1.48
95a -4.9274 108a 1.0397 2.73
95a -4.9274 110a 1.1698 1.73

67 singlet∆E (eV): 5.50Osc. strength : 8.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 102a 0.5881 1.04
87a -6.4486 103a 0.6189 1.41
87a -6.4486 106a 0.8670 1.89
88a -6.4120 102a 0.5881 2.76
88a -6.4120 103a 0.6189 3.54
88a -6.4120 106a 0.8670 2.29
89a -6.1486 98a 0.0376 1.95
89a -6.1486 102a 0.5881 1.93
89a -6.1486 103a 0.6189 2.01
89a -6.1486 106a 0.8670 1.96

68 singlet∆E (eV): 5.52Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 105a 0.8476 1.16
87a -6.4486 106a 0.8670 5.56
88a -6.4120 98a 0.0376 2.37
88a -6.4120 102a 0.5881 8.44
88a -6.4120 103a 0.6189 13.81
88a -6.4120 106a 0.8670 2.29
89a -6.1486 99a 0.1263 1.26
89a -6.1486 102a 0.5881 2.37
89a -6.1486 103a 0.6189 1.98
89a -6.1486 106a 0.8670 4.25

69 singlet∆E (eV): 5.52Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 99a 0.1263 12.13
90a -6.1154 99a 0.1263 3.67
91a -5.9857 99a 0.1263 11.69
92a -5.9476 99a 0.1263 2.81
93a -5.6579 100a 0.3995 24.5
93a -5.6579 101a 0.4630 4.55
93a -5.6579 103a 0.6189 4.79
94a -4.9389 110a 1.1698 3.4
94a -4.9389 111a 1.2555 2
94a -4.9389 112a 1.2829 1.69

70 singlet∆E (eV): 5.53Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4120 103a 0.6189 1.02
89a -6.1486 98a 0.0376 8.04
89a -6.1486 103a 0.6189 1.15
90a -6.1154 98a 0.0376 2.73
90a -6.1154 99a 0.1263 1.07
91a -5.9857 99a 0.1263 2.97
92a -5.9476 99a 0.1263 2.1
93a -5.6579 100a 0.3995 9.83
93a -5.6579 102a 0.5881 2.78
93a -5.6579 103a 0.6189 4.26

71 singlet∆E (eV): 5.53Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 1.95
87a -6.4486 102a 0.5881 1.23
87a -6.4486 103a 0.6189 2.58
88a -6.4120 98a 0.0376 1.84
88a -6.4120 102a 0.5881 1.36
88a -6.4120 103a 0.6189 2.68
88a -6.4120 105a 0.8476 1.14
88a -6.4120 106a 0.8670 1.34
89a -6.1486 98a 0.0376 9.55
89a -6.1486 103a 0.6189 1.87

72 singlet∆E (eV): 5.54Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 1.22
87a -6.4486 103a 0.6189 2.42
88a -6.4120 98a 0.0376 1.1
88a -6.4120 106a 0.8670 1.09
89a -6.1486 98a 0.0376 5.3
89a -6.1486 103a 0.6189 1.57
90a -6.1154 98a 0.0376 2.05
95a -4.9274 107a 0.9038 12.32
95a -4.9274 108a 1.0397 32.74
95a -4.9274 109a 1.0617 1.3

73 singlet∆E (eV): 5.55Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 99a 0.1263 3.95
92a -5.9476 99a 0.1263 1.01
93a -5.6579 100a 0.3995 4.56
93a -5.6579 101a 0.4630 30.42
93a -5.6579 103a 0.6189 2.68
94a -4.9389 105a 0.8476 1.29
94a -4.9389 109a 1.0617 4.76
94a -4.9389 110a 1.1698 16.09
94a -4.9389 113a 1.4288 3.45
94a -4.9389 115a 1.5799 1.25

74 singlet∆E (eV): 5.56Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4120 103a 0.6189 1.4
89a -6.1486 99a 0.1263 4.11
90a -6.1154 98a 0.0376 1.23
93a -5.6579 100a 0.3995 1.11
93a -5.6579 101a 0.4630 11.83
94a -4.9389 101a 0.4630 1.01
94a -4.9389 102a 0.5881 1.89
94a -4.9389 105a 0.8476 4.55
94a -4.9389 109a 1.0617 6.56
94a -4.9389 110a 1.1698 1.83

75 singlet∆E (eV): 5.56Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 98a 0.0376 3.6
96a -4.9165 107a 0.9038 1.02
96a -4.9165 108a 1.0397 1.27
96a -4.9165 109a 1.0617 1.86
96a -4.9165 110a 1.1698 1.57
96a -4.9165 111a 1.2555 11.24
96a -4.9165 112a 1.2829 3.29
96a -4.9165 113a 1.4288 6.22
96a -4.9165 118a 1.8383 1.27
97a -4.6060 112a 1.2829 1.11

76 singlet∆E (eV): 5.59Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9274 105a 0.8476 1.4
95a -4.9274 107a 0.9038 4.46
95a -4.9274 108a 1.0397 7.49
95a -4.9274 109a 1.0617 23.36
95a -4.9274 110a 1.1698 21.44
95a -4.9274 111a 1.2555 3.38
95a -4.9274 112a 1.2829 17.6
95a -4.9274 113a 1.4288 2.83
95a -4.9274 114a 1.5568 2.84
95a -4.9274 117a 1.7224 1.21

77 singlet∆E (eV): 5.59Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4120 99a 0.1263 4.21
89a -6.1486 99a 0.1263 1.06
89a -6.1486 100a 0.3995 1.07
90a -6.1154 99a 0.1263 2.1
91a -5.9857 100a 0.3995 1.36
91a -5.9857 102a 0.5881 1.66
91a -5.9857 103a 0.6189 4.05
92a -5.9476 100a 0.3995 3.18
92a -5.9476 102a 0.5881 6.7
92a -5.9476 103a 0.6189 7.53

78 singlet∆E (eV): 5.61Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4120 99a 0.1263 2.44
92a -5.9476 103a 0.6189 2.32
93a -5.6579 101a 0.4630 11.7
93a -5.6579 102a 0.5881 1.79
93a -5.6579 103a 0.6189 3.8
93a -5.6579 106a 0.8670 1.59
95a -4.9274 111a 1.2555 2.43
95a -4.9274 112a 1.2829 1.24
96a -4.9165 108a 1.0397 2.43
96a -4.9165 110a 1.1698 1.37

79 singlet∆E (eV): 5.62Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 99a 0.1263 1.66
88a -6.4120 99a 0.1263 1.9
89a -6.1486 99a 0.1263 1.95
91a -5.9857 102a 0.5881 1.88
92a -5.9476 99a 0.1263 3.42
92a -5.9476 102a 0.5881 1.85
92a -5.9476 106a 0.8670 1.44
93a -5.6579 102a 0.5881 33.72
93a -5.6579 103a 0.6189 20.03
93a -5.6579 109a 1.0617 1.46

80 singlet∆E (eV): 5.63Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 99a 0.1263 2.66
90a -6.1154 103a 0.6189 1.87
92a -5.9476 100a 0.3995 2.97
93a -5.6579 100a 0.3995 1.31
93a -5.6579 104a 0.7215 3.07
95a -4.9274 112a 1.2829 1.39
96a -4.9165 111a 1.2555 6.76
96a -4.9165 112a 1.2829 7.79
97a -4.6060 112a 1.2829 1.18
97a -4.6060 113a 1.4288 4.68

81 singlet∆E (eV): 5.65Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 111a 1.2555 31.27
94a -4.9389 112a 1.2829 27.32
94a -4.9389 113a 1.4288 14.8
94a -4.9389 114a 1.5568 9.32
94a -4.9389 117a 1.7224 1.73
94a -4.9389 119a 1.9834 2.55

82 singlet∆E (eV): 5.66Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 99a 0.1263 7.28
87a -6.4486 100a 0.3995 1.16
88a -6.4120 99a 0.1263 3.59
88a -6.4120 100a 0.3995 1.43
89a -6.1486 101a 0.4630 1.62
90a -6.1154 102a 0.5881 1.41
90a -6.1154 103a 0.6189 4.52
91a -5.9857 108a 1.0397 1.65
92a -5.9476 100a 0.3995 10.7
92a -5.9476 103a 0.6189 3.28

83 singlet∆E (eV): 5.69Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 100a 0.3995 5.18
91a -5.9857 101a 0.4630 1.14
91a -5.9857 102a 0.5881 1.34
91a -5.9857 103a 0.6189 2.57
92a -5.9476 100a 0.3995 11.8
92a -5.9476 102a 0.5881 1.78
93a -5.6579 101a 0.4630 1.21
93a -5.6579 103a 0.6189 2.97
93a -5.6579 105a 0.8476 3.09
94a -4.9389 110a 1.1698 1.07

84 singlet∆E (eV): 5.69Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4120 99a 0.1263 5.52
89a -6.1486 100a 0.3995 2
91a -5.9857 100a 0.3995 3.51
91a -5.9857 101a 0.4630 2.15
91a -5.9857 103a 0.6189 1.11
92a -5.9476 100a 0.3995 13.32
92a -5.9476 103a 0.6189 1.15
92a -5.9476 106a 0.8670 1.26
93a -5.6579 105a 0.8476 2.6
93a -5.6579 106a 0.8670 2.11

85 singlet∆E (eV): 5.70Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 100a 0.3995 4.36
92a -5.9476 100a 0.3995 6.41
93a -5.6579 105a 0.8476 2.32
93a -5.6579 106a 0.8670 3.51
93a -5.6579 109a 1.0617 1.02
94a -4.9389 110a 1.1698 3.71
94a -4.9389 113a 1.4288 3.78
95a -4.9274 109a 1.0617 2.15
95a -4.9274 113a 1.4288 11.13
95a -4.9274 114a 1.5568 2.33

86 singlet∆E (eV): 5.72Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 100a 0.3995 1.15
88a -6.4120 99a 0.1263 19.07
89a -6.1486 100a 0.3995 13
90a -6.1154 101a 0.4630 1.08
90a -6.1154 104a 0.7215 1.02
92a -5.9476 100a 0.3995 3.6
92a -5.9476 101a 0.4630 4.1
92a -5.9476 102a 0.5881 5.51
93a -5.6579 104a 0.7215 5.01
93a -5.6579 105a 0.8476 6.27

87 singlet∆E (eV): 5.73Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 99a 0.1263 5.12
87a -6.4486 100a 0.3995 1.86
88a -6.4120 99a 0.1263 10.71
88a -6.4120 100a 0.3995 1.57
89a -6.1486 104a 0.7215 1.38
90a -6.1154 100a 0.3995 2.28
92a -5.9476 103a 0.6189 1.72
93a -5.6579 104a 0.7215 2.36
93a -5.6579 106a 0.8670 4.65
95a -4.9274 111a 1.2555 1.34

88 singlet∆E (eV): 5.74Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 1.09
87a -6.4486 99a 0.1263 12.69
88a -6.4120 99a 0.1263 1.65
88a -6.4120 100a 0.3995 2.17
89a -6.1486 99a 0.1263 3
89a -6.1486 101a 0.4630 2.58
90a -6.1154 101a 0.4630 1.98
90a -6.1154 103a 0.6189 1.31
91a -5.9857 100a 0.3995 15.68
91a -5.9857 103a 0.6189 2.72

89 singlet∆E (eV): 5.74Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 99a 0.1263 5.48
88a -6.4120 100a 0.3995 1.77
89a -6.1486 100a 0.3995 2.54
89a -6.1486 101a 0.4630 1.24
89a -6.1486 104a 0.7215 3.89
90a -6.1154 100a 0.3995 6.2
90a -6.1154 104a 0.7215 2.49
91a -5.9857 100a 0.3995 4.43
91a -5.9857 104a 0.7215 1.81
92a -5.9476 101a 0.4630 2.81

90 singlet∆E (eV): 5.76Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1154 99a 0.1263 1.4
90a -6.1154 103a 0.6189 1.09
91a -5.9857 100a 0.3995 5.46
91a -5.9857 101a 0.4630 1.38
92a -5.9476 100a 0.3995 2.83
92a -5.9476 101a 0.4630 2.46
92a -5.9476 103a 0.6189 1.71
92a -5.9476 106a 0.8670 1.93
93a -5.6579 106a 0.8670 1.76
93a -5.6579 107a 0.9038 1.26

91 singlet∆E (eV): 5.76Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1154 99a 0.1263 1.61
90a -6.1154 102a 0.5881 2.14
90a -6.1154 103a 0.6189 3.65
91a -5.9857 101a 0.4630 2.42
91a -5.9857 102a 0.5881 5.54
91a -5.9857 103a 0.6189 4.58
92a -5.9476 100a 0.3995 4.03
92a -5.9476 101a 0.4630 4.84
92a -5.9476 102a 0.5881 1.97
92a -5.9476 103a 0.6189 5.29

92 singlet∆E (eV): 5.78Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 2.49
87a -6.4486 99a 0.1263 2.83
87a -6.4486 100a 0.3995 1.02
88a -6.4120 99a 0.1263 3.77
89a -6.1486 101a 0.4630 3.62
90a -6.1154 101a 0.4630 2.32
90a -6.1154 103a 0.6189 2.46
91a -5.9857 100a 0.3995 6.17
91a -5.9857 101a 0.4630 2.22
91a -5.9857 103a 0.6189 3.68

93 singlet∆E (eV): 5.78Osc. strength : 7.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 100a 0.3995 9.04
91a -5.9857 101a 0.4630 8.25
91a -5.9857 103a 0.6189 4.36
92a -5.9476 101a 0.4630 4.21
92a -5.9476 102a 0.5881 1.51
92a -5.9476 103a 0.6189 3.03
93a -5.6579 105a 0.8476 2.16
93a -5.6579 108a 1.0397 1.57
96a -4.9165 110a 1.1698 3.69
96a -4.9165 112a 1.2829 2.96

94 singlet∆E (eV): 5.79Osc. strength : 8.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 1.81
87a -6.4486 99a 0.1263 1.28
88a -6.4120 98a 0.0376 3.36
89a -6.1486 100a 0.3995 2.08
89a -6.1486 108a 1.0397 1.13
90a -6.1154 103a 0.6189 2.86
91a -5.9857 101a 0.4630 2.48
91a -5.9857 102a 0.5881 6.41
91a -5.9857 103a 0.6189 14.93
91a -5.9857 105a 0.8476 1.06

95 singlet∆E (eV): 5.79Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4120 99a 0.1263 2.67
90a -6.1154 101a 0.4630 1.14
91a -5.9857 101a 0.4630 9.27
91a -5.9857 102a 0.5881 23.36
91a -5.9857 104a 0.7215 1.72
91a -5.9857 106a 0.8670 1.29
92a -5.9476 100a 0.3995 1.33
92a -5.9476 101a 0.4630 1.16
92a -5.9476 102a 0.5881 3.88
93a -5.6579 105a 0.8476 1.35

96 singlet∆E (eV): 5.81Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 10.98
88a -6.4120 98a 0.0376 12.32
88a -6.4120 108a 1.0397 1.42
89a -6.1486 100a 0.3995 1.82
89a -6.1486 102a 0.5881 2.42
89a -6.1486 103a 0.6189 2.83
89a -6.1486 108a 1.0397 2.67
90a -6.1154 99a 0.1263 1.56
91a -5.9857 101a 0.4630 4.67
91a -5.9857 102a 0.5881 5.5

97 singlet∆E (eV): 5.81Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 14.65
88a -6.4120 98a 0.0376 1.61
88a -6.4120 108a 1.0397 1.07
89a -6.1486 100a 0.3995 4.26
89a -6.1486 103a 0.6189 1.22
89a -6.1486 104a 0.7215 1.76
89a -6.1486 108a 1.0397 1.72
90a -6.1154 100a 0.3995 4.28
90a -6.1154 104a 0.7215 1.45
91a -5.9857 102a 0.5881 3.74

98 singlet∆E (eV): 5.82Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 99a 0.1263 4.4
89a -6.1486 99a 0.1263 1.07
89a -6.1486 100a 0.3995 1.49
89a -6.1486 101a 0.4630 5.43
90a -6.1154 99a 0.1263 2.59
90a -6.1154 101a 0.4630 5.59
91a -5.9857 100a 0.3995 7.59
92a -5.9476 99a 0.1263 1.39
92a -5.9476 100a 0.3995 7.91
92a -5.9476 103a 0.6189 9.22

99 singlet∆E (eV): 5.83Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 2.24
87a -6.4486 98a 0.0376 19.85
88a -6.4120 98a 0.0376 46.07
88a -6.4120 99a 0.1263 2.12
92a -5.9476 101a 0.4630 3.12
93a -5.6579 106a 0.8670 1.24
95a -4.9274 113a 1.4288 1.08
95a -4.9274 115a 1.5799 4.67
95a -4.9274 118a 1.8383 1.08
95a -4.9274 119a 1.9834 1.67

100 singlet∆E (eV): 5.84Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 3.71
87a -6.4486 102a 0.5881 1.11
87a -6.4486 103a 0.6189 1.37
87a -6.4486 108a 1.0397 1.35
88a -6.4120 108a 1.0397 1.03
90a -6.1154 101a 0.4630 2.09
90a -6.1154 102a 0.5881 2.76
91a -5.9857 99a 0.1263 1.11
91a -5.9857 101a 0.4630 5.85
92a -5.9476 103a 0.6189 9.75

101 singlet∆E (eV): 5.84Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4120 98a 0.0376 7.85
88a -6.4120 99a 0.1263 1.12
92a -5.9476 102a 0.5881 1.34
95a -4.9274 104a 0.7215 1.04
95a -4.9274 105a 0.8476 1.23
95a -4.9274 112a 1.2829 1.89
95a -4.9274 113a 1.4288 8.86
95a -4.9274 114a 1.5568 5.88
95a -4.9274 115a 1.5799 32.05
95a -4.9274 117a 1.7224 1.45

102 singlet∆E (eV): 5.85Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 1.18
86a -6.6565 98a 0.0376 1.28
87a -6.4486 98a 0.0376 10.94
87a -6.4486 99a 0.1263 6.77
87a -6.4486 102a 0.5881 1.24
87a -6.4486 103a 0.6189 1.78
88a -6.4120 99a 0.1263 1.39
88a -6.4120 100a 0.3995 1.14
88a -6.4120 108a 1.0397 1.12
89a -6.1486 100a 0.3995 1.18

103 singlet∆E (eV): 5.86Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 3.48
88a -6.4120 98a 0.0376 2.16
91a -5.9857 101a 0.4630 6.09
92a -5.9476 101a 0.4630 2.39
92a -5.9476 103a 0.6189 1.26
93a -5.6579 101a 0.4630 1.26
93a -5.6579 104a 0.7215 10.89
93a -5.6579 105a 0.8476 1.98
93a -5.6579 106a 0.8670 1.7
93a -5.6579 107a 0.9038 4.39

104 singlet∆E (eV): 5.86Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 102a 0.5881 1.87
90a -6.1154 100a 0.3995 6.26
91a -5.9857 100a 0.3995 1.21
91a -5.9857 101a 0.4630 7.14
92a -5.9476 101a 0.4630 5.12
93a -5.6579 104a 0.7215 9.39
93a -5.6579 105a 0.8476 5.31
93a -5.6579 107a 0.9038 2.21
94a -4.9389 109a 1.0617 1.7
94a -4.9389 111a 1.2555 3.33

105 singlet∆E (eV): 5.88Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 2.16
87a -6.4486 99a 0.1263 2.78
87a -6.4486 109a 1.0617 1.22
88a -6.4120 100a 0.3995 1.05
88a -6.4120 106a 0.8670 1.19
88a -6.4120 107a 0.9038 1.22
88a -6.4120 109a 1.0617 3.5
88a -6.4120 110a 1.1698 2.45
89a -6.1486 99a 0.1263 1.04
89a -6.1486 100a 0.3995 2.73

106 singlet∆E (eV): 5.88Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 98a 0.0376 2.19
86a -6.6565 99a 0.1263 3.37
88a -6.4120 98a 0.0376 1.49
88a -6.4120 106a 0.8670 1.16
89a -6.1486 102a 0.5881 3.14
89a -6.1486 108a 1.0397 1.07
89a -6.1486 109a 1.0617 2.59
90a -6.1154 100a 0.3995 3.04
90a -6.1154 102a 0.5881 17.06
90a -6.1154 104a 0.7215 1.13

107 singlet∆E (eV): 5.89Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 103a 0.6189 1.77
87a -6.4486 99a 0.1263 1.42
88a -6.4120 99a 0.1263 1.18
89a -6.1486 100a 0.3995 1.19
89a -6.1486 102a 0.5881 1.5
89a -6.1486 104a 0.7215 1.11
89a -6.1486 108a 1.0397 1.27
90a -6.1154 100a 0.3995 5.44
90a -6.1154 101a 0.4630 4.24
91a -5.9857 102a 0.5881 3.65

108 singlet∆E (eV): 5.90Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 1.88
86a -6.6565 98a 0.0376 5.45
86a -6.6565 102a 0.5881 2.32
86a -6.6565 103a 0.6189 1.97
87a -6.4486 99a 0.1263 1.01
88a -6.4120 99a 0.1263 2.57
89a -6.1486 100a 0.3995 3.07
89a -6.1486 101a 0.4630 1.32
89a -6.1486 103a 0.6189 1.85
90a -6.1154 99a 0.1263 1.66

109 singlet∆E (eV): 5.91Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 99a 0.1263 4.46
88a -6.4120 98a 0.0376 1.45
88a -6.4120 100a 0.3995 1.14
89a -6.1486 101a 0.4630 1.09
89a -6.1486 102a 0.5881 2.54
89a -6.1486 108a 1.0397 1.98
90a -6.1154 99a 0.1263 1.77
90a -6.1154 100a 0.3995 9.16
90a -6.1154 101a 0.4630 2.56
90a -6.1154 102a 0.5881 5.78

110 singlet∆E (eV): 5.92Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 98a 0.0376 2.36
87a -6.4486 109a 1.0617 1.16
88a -6.4120 106a 0.8670 2.04
88a -6.4120 107a 0.9038 1.76
88a -6.4120 108a 1.0397 1.96
89a -6.1486 101a 0.4630 1.04
89a -6.1486 104a 0.7215 1.32
89a -6.1486 108a 1.0397 1.07
89a -6.1486 109a 1.0617 1.57
90a -6.1154 100a 0.3995 1.01

111 singlet∆E (eV): 5.92Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 1.88
86a -6.6565 98a 0.0376 12.44
88a -6.4120 106a 0.8670 1.31
88a -6.4120 108a 1.0397 1.94
89a -6.1486 108a 1.0397 3.52
89a -6.1486 109a 1.0617 2.57
91a -5.9857 101a 0.4630 2.15
91a -5.9857 102a 0.5881 1.58
91a -5.9857 103a 0.6189 2.41
92a -5.9476 102a 0.5881 5.06

112 singlet∆E (eV): 5.93Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 1.09
86a -6.6565 98a 0.0376 21.32
87a -6.4486 98a 0.0376 1.65
87a -6.4486 108a 1.0397 1.03
89a -6.1486 103a 0.6189 1.05
90a -6.1154 102a 0.5881 1.73
91a -5.9857 100a 0.3995 1.37
91a -5.9857 102a 0.5881 2.83
92a -5.9476 104a 0.7215 1.67
93a -5.6579 104a 0.7215 1.74

113 singlet∆E (eV): 5.94Osc. strength : 8.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 3.12
86a -6.6565 98a 0.0376 18.03
86a -6.6565 99a 0.1263 2.33
86a -6.6565 102a 0.5881 1.04
87a -6.4486 98a 0.0376 1.36
87a -6.4486 108a 1.0397 1.36
87a -6.4486 109a 1.0617 1.45
88a -6.4120 98a 0.0376 1.65
88a -6.4120 106a 0.8670 1.23
88a -6.4120 107a 0.9038 1.64

114 singlet∆E (eV): 5.94Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 98a 0.0376 3.1
86a -6.6565 99a 0.1263 4.49
87a -6.4486 99a 0.1263 1.85
88a -6.4120 99a 0.1263 2.8
88a -6.4120 109a 1.0617 1.38
89a -6.1486 100a 0.3995 6
89a -6.1486 102a 0.5881 4.95
89a -6.1486 106a 0.8670 2.87
89a -6.1486 108a 1.0397 5.21
90a -6.1154 100a 0.3995 1.83

115 singlet∆E (eV): 5.95Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 1.62
86a -6.6565 98a 0.0376 3.02
87a -6.4486 106a 0.8670 2.07
87a -6.4486 107a 0.9038 1.36
87a -6.4486 108a 1.0397 4.54
88a -6.4120 98a 0.0376 1.4
88a -6.4120 108a 1.0397 2.55
88a -6.4120 109a 1.0617 1.99
89a -6.1486 100a 0.3995 1.22
89a -6.1486 101a 0.4630 1.99

116 singlet∆E (eV): 5.95Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 99a 0.1263 2.19
89a -6.1486 100a 0.3995 2.63
89a -6.1486 101a 0.4630 4
90a -6.1154 101a 0.4630 1.65
90a -6.1154 102a 0.5881 3.75
90a -6.1154 103a 0.6189 2.3
91a -5.9857 101a 0.4630 1.21
91a -5.9857 102a 0.5881 2.21
91a -5.9857 103a 0.6189 4.58
91a -5.9857 104a 0.7215 1.09

117 singlet∆E (eV): 5.97Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 1.34
86a -6.6565 98a 0.0376 1.17
86a -6.6565 99a 0.1263 11.21
87a -6.4486 106a 0.8670 1.2
87a -6.4486 108a 1.0397 1.92
88a -6.4120 108a 1.0397 1.14
89a -6.1486 100a 0.3995 2.14
89a -6.1486 102a 0.5881 1.62
89a -6.1486 103a 0.6189 3.41
90a -6.1154 102a 0.5881 1.83

118 singlet∆E (eV): 5.97Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 98a 0.0376 2.48
87a -6.4486 109a 1.0617 1.01
88a -6.4120 106a 0.8670 1.67
88a -6.4120 108a 1.0397 2.18
89a -6.1486 100a 0.3995 1.69
89a -6.1486 108a 1.0397 2.52
89a -6.1486 109a 1.0617 1.55
90a -6.1154 101a 0.4630 4.98
91a -5.9857 100a 0.3995 1.08
91a -5.9857 102a 0.5881 4.54

119 singlet∆E (eV): 5.97Osc. strength : 6.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 5.93
86a -6.6565 98a 0.0376 2.85
86a -6.6565 99a 0.1263 15.61
86a -6.6565 103a 0.6189 1.4
86a -6.6565 110a 1.1698 1.73
89a -6.1486 101a 0.4630 2.58
89a -6.1486 103a 0.6189 2.1
91a -5.9857 103a 0.6189 2.07
92a -5.9476 106a 0.8670 3.41
92a -5.9476 107a 0.9038 4.03

120 singlet∆E (eV): 5.99Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 3.16
86a -6.6565 98a 0.0376 1.41
90a -6.1154 100a 0.3995 3.58
90a -6.1154 101a 0.4630 3.7
90a -6.1154 102a 0.5881 8.36
90a -6.1154 103a 0.6189 4.66
90a -6.1154 104a 0.7215 1.05
90a -6.1154 107a 0.9038 1.56
90a -6.1154 109a 1.0617 1.27
91a -5.9857 106a 0.8670 1.68

121 singlet∆E (eV): 5.99Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 1.12
86a -6.6565 98a 0.0376 1.74
86a -6.6565 99a 0.1263 3.88
88a -6.4120 99a 0.1263 1.42
89a -6.1486 100a 0.3995 1.78
90a -6.1154 100a 0.3995 4
90a -6.1154 101a 0.4630 4.14
90a -6.1154 102a 0.5881 8.68
90a -6.1154 103a 0.6189 2.59
91a -5.9857 103a 0.6189 2.55

122 singlet∆E (eV): 6.01Osc. strength : 4.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 1.24
85a -6.6923 99a 0.1263 7.68
87a -6.4486 98a 0.0376 1.41
87a -6.4486 103a 0.6189 1.45
89a -6.1486 101a 0.4630 5.22
89a -6.1486 102a 0.5881 2.7
89a -6.1486 103a 0.6189 11.85
89a -6.1486 106a 0.8670 1.53
89a -6.1486 108a 1.0397 1.3
90a -6.1154 101a 0.4630 5.05

123 singlet∆E (eV): 6.01Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 101a 0.4630 2.24
90a -6.1154 103a 0.6189 2.43
93a -5.6579 108a 1.0397 1.04
94a -4.9389 111a 1.2555 2.68
94a -4.9389 113a 1.4288 1.47
94a -4.9389 115a 1.5799 2.29
94a -4.9389 117a 1.7224 26.94
94a -4.9389 122a 2.2775 1.52
96a -4.9165 115a 1.5799 17.74
96a -4.9165 118a 1.8383 3.12

124 singlet∆E (eV): 6.01Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 10.4
85a -6.6923 101a 0.4630 1.89
86a -6.6565 98a 0.0376 4.84
86a -6.6565 99a 0.1263 1.95
86a -6.6565 102a 0.5881 4.68
86a -6.6565 103a 0.6189 2.92
86a -6.6565 107a 0.9038 1.34
89a -6.1486 100a 0.3995 3.68
90a -6.1154 106a 0.8670 1.53
91a -5.9857 104a 0.7215 5.69

125 singlet∆E (eV): 6.03Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.11
85a -6.6923 99a 0.1263 20.6
85a -6.6923 101a 0.4630 4.14
87a -6.4486 99a 0.1263 1.25
89a -6.1486 101a 0.4630 6.38
89a -6.1486 103a 0.6189 1.32
89a -6.1486 104a 0.7215 1.17
91a -5.9857 101a 0.4630 2.77
91a -5.9857 103a 0.6189 1.46
92a -5.9476 104a 0.7215 1.18

126 singlet∆E (eV): 6.04Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.21
85a -6.6923 98a 0.0376 1.49
85a -6.6923 99a 0.1263 2.19
85a -6.6923 101a 0.4630 1.03
86a -6.6565 99a 0.1263 3.34
86a -6.6565 102a 0.5881 1.29
87a -6.4486 99a 0.1263 1.64
89a -6.1486 101a 0.4630 3.72
89a -6.1486 102a 0.5881 1.39
89a -6.1486 103a 0.6189 5.67

127 singlet∆E (eV): 6.05Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 2.33
86a -6.6565 98a 0.0376 2.75
86a -6.6565 102a 0.5881 1.07
86a -6.6565 109a 1.0617 1.09
88a -6.4120 106a 0.8670 1.35
89a -6.1486 100a 0.3995 1.83
89a -6.1486 102a 0.5881 1.43
89a -6.1486 104a 0.7215 1.38
89a -6.1486 106a 0.8670 1.89
89a -6.1486 107a 0.9038 1.19

128 singlet∆E (eV): 6.06Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 2.52
86a -6.6565 99a 0.1263 2.57
89a -6.1486 102a 0.5881 3.48
89a -6.1486 103a 0.6189 2.45
90a -6.1154 103a 0.6189 4.49
90a -6.1154 107a 0.9038 2.06
91a -5.9857 106a 0.8670 3.09
91a -5.9857 107a 0.9038 2.02
91a -5.9857 108a 1.0397 1.95
92a -5.9476 104a 0.7215 2.72

129 singlet∆E (eV): 6.06Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 104a 0.7215 1.76
86a -6.6565 99a 0.1263 6.61
89a -6.1486 100a 0.3995 3.12
89a -6.1486 101a 0.4630 12.07
90a -6.1154 101a 0.4630 1.57
90a -6.1154 107a 0.9038 2.46
90a -6.1154 108a 1.0397 1.01
91a -5.9857 101a 0.4630 4.09
91a -5.9857 104a 0.7215 14.24
91a -5.9857 106a 0.8670 3.04

130 singlet∆E (eV): 6.07Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 1.02
85a -6.6923 98a 0.0376 1.11
85a -6.6923 99a 0.1263 1.45
90a -6.1154 103a 0.6189 1.55
91a -5.9857 101a 0.4630 2.37
91a -5.9857 104a 0.7215 3.82
91a -5.9857 106a 0.8670 2.38
91a -5.9857 109a 1.0617 1.8
92a -5.9476 106a 0.8670 4.93
92a -5.9476 107a 0.9038 4.71

131 singlet∆E (eV): 6.08Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 100a 0.3995 1.81
89a -6.1486 101a 0.4630 1.48
89a -6.1486 104a 0.7215 1.89
90a -6.1154 107a 0.9038 1.18
91a -5.9857 101a 0.4630 1.35
91a -5.9857 104a 0.7215 5.64
91a -5.9857 107a 0.9038 3.21
92a -5.9476 105a 0.8476 1.32
92a -5.9476 106a 0.8670 1.95
92a -5.9476 107a 0.9038 1.37

132 singlet∆E (eV): 6.08Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 9.64
85a -6.6923 99a 0.1263 1.22
85a -6.6923 101a 0.4630 1.59
86a -6.6565 99a 0.1263 2.79
86a -6.6565 102a 0.5881 1.05
89a -6.1486 100a 0.3995 1.13
89a -6.1486 102a 0.5881 1.59
90a -6.1154 106a 0.8670 1.62
90a -6.1154 108a 1.0397 1.27
91a -5.9857 104a 0.7215 8.94

133 singlet∆E (eV): 6.09Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6579 108a 1.0397 1.62
95a -4.9274 112a 1.2829 4.28
95a -4.9274 113a 1.4288 4.65
95a -4.9274 114a 1.5568 3.76
95a -4.9274 115a 1.5799 18.98
95a -4.9274 116a 1.6988 31.37
95a -4.9274 117a 1.7224 7.35
95a -4.9274 118a 1.8383 3.56
95a -4.9274 119a 1.9834 9.22
95a -4.9274 121a 2.2130 1.33

134 singlet∆E (eV): 6.11Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 2.6
85a -6.6923 98a 0.0376 3.4
94a -4.9389 114a 1.5568 1.03
94a -4.9389 116a 1.6988 72.04
96a -4.9165 114a 1.5568 1.33
96a -4.9165 118a 1.8383 1.61

135 singlet∆E (eV): 6.12Osc. strength : 9.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 2.83
85a -6.6923 98a 0.0376 1.17
86a -6.6565 99a 0.1263 4.51
87a -6.4486 100a 0.3995 1.21
87a -6.4486 103a 0.6189 1.45
88a -6.4120 99a 0.1263 2.35
89a -6.1486 100a 0.3995 4.12
89a -6.1486 104a 0.7215 3.45
90a -6.1154 104a 0.7215 2.51
90a -6.1154 107a 0.9038 1.76

136 singlet∆E (eV): 6.12Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 2.06
86a -6.6565 99a 0.1263 1.03
89a -6.1486 102a 0.5881 1.77
89a -6.1486 103a 0.6189 2.45
89a -6.1486 104a 0.7215 1.21
91a -5.9857 102a 0.5881 1.15
91a -5.9857 104a 0.7215 1.72
91a -5.9857 105a 0.8476 4.41
91a -5.9857 106a 0.8670 7.16
91a -5.9857 108a 1.0397 1.01

137 singlet∆E (eV): 6.13Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 102a 0.5881 3.61
89a -6.1486 104a 0.7215 9.14
89a -6.1486 107a 0.9038 1.1
90a -6.1154 100a 0.3995 1.57
90a -6.1154 103a 0.6189 1.21
90a -6.1154 104a 0.7215 3.47
90a -6.1154 108a 1.0397 1.07
91a -5.9857 104a 0.7215 2
91a -5.9857 108a 1.0397 2.66
91a -5.9857 109a 1.0617 4.07

138 singlet∆E (eV): 6.13Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 4.37
85a -6.6923 98a 0.0376 7.68
89a -6.1486 103a 0.6189 3.97
91a -5.9857 106a 0.8670 1.07
91a -5.9857 107a 0.9038 2.11
91a -5.9857 108a 1.0397 1.52
92a -5.9476 103a 0.6189 1.03
92a -5.9476 104a 0.7215 3.06
92a -5.9476 106a 0.8670 6.78
92a -5.9476 107a 0.9038 1.21

139 singlet∆E (eV): 6.14Osc. strength : 5.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 11.55
85a -6.6923 98a 0.0376 11.67
85a -6.6923 104a 0.7215 1.17
86a -6.6565 98a 0.0376 1.05
86a -6.6565 99a 0.1263 2.34
87a -6.4486 102a 0.5881 1.34
89a -6.1486 100a 0.3995 1.36
89a -6.1486 102a 0.5881 1.88
90a -6.1154 106a 0.8670 2.52
90a -6.1154 107a 0.9038 1.54

140 singlet∆E (eV): 6.14Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 24.51
85a -6.6923 98a 0.0376 4.91
86a -6.6565 98a 0.0376 1.77
86a -6.6565 103a 0.6189 1.59
87a -6.4486 102a 0.5881 1.34
89a -6.1486 101a 0.4630 1.38
89a -6.1486 102a 0.5881 1.93
90a -6.1154 102a 0.5881 2.15
90a -6.1154 106a 0.8670 7.73
91a -5.9857 104a 0.7215 3.37

141 singlet∆E (eV): 6.16Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 3.25
85a -6.6923 99a 0.1263 1.06
86a -6.6565 99a 0.1263 1.27
86a -6.6565 106a 0.8670 1.61
86a -6.6565 107a 0.9038 1.25
86a -6.6565 109a 1.0617 1.31
86a -6.6565 110a 1.1698 1.03
87a -6.4486 100a 0.3995 1.04
87a -6.4486 103a 0.6189 1.28
88a -6.4120 100a 0.3995 5.51

142 singlet∆E (eV): 6.16Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 1.03
85a -6.6923 98a 0.0376 3.94
87a -6.4486 102a 0.5881 1.12
88a -6.4120 100a 0.3995 3.74
89a -6.1486 102a 0.5881 3.22
90a -6.1154 102a 0.5881 1.03
90a -6.1154 108a 1.0397 1.26
91a -5.9857 106a 0.8670 1.67
93a -5.6579 109a 1.0617 1.39
93a -5.6579 110a 1.1698 8.08

143 singlet∆E (eV): 6.17Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 1.24
87a -6.4486 100a 0.3995 1.38
87a -6.4486 102a 0.5881 1.03
88a -6.4120 99a 0.1263 1.11
89a -6.1486 103a 0.6189 3.45
90a -6.1154 100a 0.3995 1.38
91a -5.9857 105a 0.8476 3.61
92a -5.9476 105a 0.8476 44.52
92a -5.9476 106a 0.8670 2.06
92a -5.9476 107a 0.9038 1.11

144 singlet∆E (eV): 6.18Osc. strength : 9.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 2.63
85a -6.6923 100a 0.3995 3.27
85a -6.6923 101a 0.4630 2.32
85a -6.6923 104a 0.7215 3.37
86a -6.6565 99a 0.1263 1.78
87a -6.4486 99a 0.1263 1.23
87a -6.4486 101a 0.4630 2.01
88a -6.4120 100a 0.3995 2.57
89a -6.1486 103a 0.6189 1.63
89a -6.1486 104a 0.7215 3.27

145 singlet∆E (eV): 6.19Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 98a 0.0376 1.63
85a -6.6923 100a 0.3995 1.13
85a -6.6923 101a 0.4630 1.23
85a -6.6923 104a 0.7215 1.27
87a -6.4486 99a 0.1263 1.07
88a -6.4120 100a 0.3995 4.12
90a -6.1154 103a 0.6189 2.13
91a -5.9857 105a 0.8476 3.74
91a -5.9857 107a 0.9038 3.15
91a -5.9857 108a 1.0397 2.32

146 singlet∆E (eV): 6.19Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9857 105a 0.8476 4.94
91a -5.9857 108a 1.0397 1.82
94a -4.9389 116a 1.6988 1.16
95a -4.9274 113a 1.4288 1.62
95a -4.9274 114a 1.5568 1.78
95a -4.9274 115a 1.5799 2.73
95a -4.9274 116a 1.6988 29.57
95a -4.9274 117a 1.7224 4.15
95a -4.9274 118a 1.8383 3.93
95a -4.9274 119a 1.9834 19.57

147 singlet∆E (eV): 6.19Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 1.05
85a -6.6923 101a 0.4630 1.26
86a -6.6565 102a 0.5881 1.33
86a -6.6565 106a 0.8670 1.67
87a -6.4486 99a 0.1263 7.4
87a -6.4486 102a 0.5881 1.73
87a -6.4486 105a 0.8476 1.24
88a -6.4120 100a 0.3995 25.86
88a -6.4120 101a 0.4630 1.49
89a -6.1486 105a 0.8476 1.74

148 singlet∆E (eV): 6.20Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 9.45
85a -6.6923 98a 0.0376 5.78
85a -6.6923 100a 0.3995 1.04
85a -6.6923 104a 0.7215 2.42
86a -6.6565 102a 0.5881 1.48
86a -6.6565 103a 0.6189 2.04
86a -6.6565 106a 0.8670 1.13
87a -6.4486 100a 0.3995 8.27
87a -6.4486 103a 0.6189 1.13
88a -6.4120 99a 0.1263 2.46

149 singlet∆E (eV): 6.21Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 1.66
85a -6.6923 100a 0.3995 2.9
85a -6.6923 101a 0.4630 1.18
85a -6.6923 104a 0.7215 1.69
86a -6.6565 102a 0.5881 1.33
87a -6.4486 99a 0.1263 2.96
87a -6.4486 100a 0.3995 16.06
87a -6.4486 102a 0.5881 1.06
88a -6.4120 99a 0.1263 3.42
88a -6.4120 100a 0.3995 1.7

150 singlet∆E (eV): 6.21Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 2.66
85a -6.6923 98a 0.0376 1.63
87a -6.4486 99a 0.1263 2.34
88a -6.4120 100a 0.3995 6.67
88a -6.4120 101a 0.4630 1.41
89a -6.1486 102a 0.5881 1.62
89a -6.1486 103a 0.6189 2.02
90a -6.1154 103a 0.6189 1.3
91a -5.9857 104a 0.7215 2.02
91a -5.9857 105a 0.8476 23.65

151 singlet∆E (eV): 6.23Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4120 100a 0.3995 1.45
92a -5.9476 107a 0.9038 2.34
94a -4.9389 115a 1.5799 3.82
94a -4.9389 118a 1.8383 2.09
94a -4.9389 119a 1.9834 1.99
94a -4.9389 122a 2.2775 1.03
95a -4.9274 115a 1.5799 9.53
95a -4.9274 117a 1.7224 21.84
95a -4.9274 118a 1.8383 30.13
95a -4.9274 119a 1.9834 5.43

152 singlet∆E (eV): 6.23Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 113a 1.4288 2.68
94a -4.9389 115a 1.5799 10.76
94a -4.9389 118a 1.8383 26.31
94a -4.9389 119a 1.9834 5.11
94a -4.9389 120a 2.0669 1.64
94a -4.9389 122a 2.2775 7.15
94a -4.9389 123a 2.3882 1.55
94a -4.9389 127a 2.7013 1.03
95a -4.9274 115a 1.5799 3.46
95a -4.9274 117a 1.7224 6.87

153 singlet∆E (eV): 6.24Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1486 106a 0.8670 1.07
90a -6.1154 103a 0.6189 1.88
90a -6.1154 105a 0.8476 1.59
91a -5.9857 103a 0.6189 1.06
91a -5.9857 108a 1.0397 2.28
91a -5.9857 111a 1.2555 1.28
92a -5.9476 105a 0.8476 1.11
93a -5.6579 109a 1.0617 1.71
93a -5.6579 110a 1.1698 6.04
93a -5.6579 111a 1.2555 14.51

154 singlet∆E (eV): 6.25Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 100a 0.3995 1.26
85a -6.6923 104a 0.7215 1.47
86a -6.6565 102a 0.5881 2.74
86a -6.6565 103a 0.6189 2.92
87a -6.4486 100a 0.3995 4.27
88a -6.4120 101a 0.4630 1.22
88a -6.4120 102a 0.5881 3
90a -6.1154 103a 0.6189 1
91a -5.9857 104a 0.7215 1.21
91a -5.9857 107a 0.9038 8.5

155 singlet∆E (eV): 6.25Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 98a 0.0376 2.14
85a -6.6923 100a 0.3995 2.47
85a -6.6923 104a 0.7215 1.25
87a -6.4486 100a 0.3995 13.3
87a -6.4486 101a 0.4630 5.7
87a -6.4486 103a 0.6189 1.1
88a -6.4120 99a 0.1263 1.72
89a -6.1486 103a 0.6189 1.24
89a -6.1486 106a 0.8670 1.37
89a -6.1486 107a 0.9038 3.23

156 singlet∆E (eV): 6.26Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 100a 0.3995 2.32
85a -6.6923 101a 0.4630 2.47
85a -6.6923 104a 0.7215 1.95
88a -6.4120 102a 0.5881 1.65
88a -6.4120 104a 0.7215 1.8
89a -6.1486 104a 0.7215 1.91
89a -6.1486 105a 0.8476 2.34
89a -6.1486 106a 0.8670 3.2
90a -6.1154 103a 0.6189 1.26
90a -6.1154 104a 0.7215 2.35

157 singlet∆E (eV): 6.28Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 2.72
85a -6.6923 101a 0.4630 1.28
86a -6.6565 103a 0.6189 1.46
86a -6.6565 106a 0.8670 1.04
87a -6.4486 101a 0.4630 1.29
87a -6.4486 104a 0.7215 1.39
88a -6.4120 101a 0.4630 5.27
88a -6.4120 104a 0.7215 2.67
89a -6.1486 104a 0.7215 3.63
89a -6.1486 107a 0.9038 1.19

158 singlet∆E (eV): 6.28Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 4.45
85a -6.6923 100a 0.3995 2.02
86a -6.6565 102a 0.5881 3.24
86a -6.6565 106a 0.8670 4.37
87a -6.4486 101a 0.4630 5.14
87a -6.4486 107a 0.9038 1.15
89a -6.1486 103a 0.6189 1.16
89a -6.1486 104a 0.7215 1.34
89a -6.1486 105a 0.8476 4.02
89a -6.1486 109a 1.0617 1.62

159 singlet∆E (eV): 6.29Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.3
86a -6.6565 103a 0.6189 2.03
86a -6.6565 106a 0.8670 1.59
87a -6.4486 100a 0.3995 3.15
87a -6.4486 101a 0.4630 2.6
88a -6.4120 100a 0.3995 1.4
88a -6.4120 101a 0.4630 10.95
89a -6.1486 106a 0.8670 2.38
90a -6.1154 105a 0.8476 3.18
90a -6.1154 106a 0.8670 2.98

160 singlet∆E (eV): 6.29Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.52
87a -6.4486 100a 0.3995 4.66
87a -6.4486 101a 0.4630 10.37
88a -6.4120 100a 0.3995 1.53
88a -6.4120 101a 0.4630 9.82
88a -6.4120 107a 0.9038 1.49
89a -6.1486 107a 0.9038 1.54
90a -6.1154 107a 0.9038 4.3
91a -5.9857 109a 1.0617 1.64
92a -5.9476 107a 0.9038 4.13

161 singlet∆E (eV): 6.30Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 2.08
87a -6.4486 100a 0.3995 1.29
88a -6.4120 101a 0.4630 6.48
89a -6.1486 104a 0.7215 3.53
89a -6.1486 106a 0.8670 2.89
90a -6.1154 103a 0.6189 1.08
90a -6.1154 104a 0.7215 2.08
90a -6.1154 105a 0.8476 3.23
90a -6.1154 106a 0.8670 5.87
90a -6.1154 108a 1.0397 1.56

162 singlet∆E (eV): 6.31Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 100a 0.3995 4.02
87a -6.4486 101a 0.4630 4.9
87a -6.4486 104a 0.7215 1.92
88a -6.4120 101a 0.4630 2.87
88a -6.4120 102a 0.5881 6.29
88a -6.4120 103a 0.6189 3.29
88a -6.4120 104a 0.7215 1.31
89a -6.1486 109a 1.0617 1.05
90a -6.1154 109a 1.0617 1.15
91a -5.9857 107a 0.9038 4.5

163 singlet∆E (eV): 6.32Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 103a 0.6189 2.74
86a -6.6565 106a 0.8670 5.19
86a -6.6565 109a 1.0617 1.31
87a -6.4486 101a 0.4630 7.59
87a -6.4486 104a 0.7215 2.04
87a -6.4486 107a 0.9038 1.01
88a -6.4120 101a 0.4630 2.79
88a -6.4120 102a 0.5881 2.58
88a -6.4120 103a 0.6189 1.24
88a -6.4120 104a 0.7215 2.17

164 singlet∆E (eV): 6.32Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 4.16
87a -6.4486 100a 0.3995 2.3
87a -6.4486 103a 0.6189 1.17
88a -6.4120 102a 0.5881 3.82
88a -6.4120 103a 0.6189 1.56
89a -6.1486 102a 0.5881 1.09
89a -6.1486 105a 0.8476 2.26
89a -6.1486 106a 0.8670 1.09
90a -6.1154 105a 0.8476 5.8
90a -6.1154 106a 0.8670 10.19

165 singlet∆E (eV): 6.33Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.28
85a -6.6923 103a 0.6189 1.42
86a -6.6565 102a 0.5881 2.66
86a -6.6565 106a 0.8670 2.17
87a -6.4486 100a 0.3995 1.33
87a -6.4486 102a 0.5881 2.74
88a -6.4120 101a 0.4630 10
88a -6.4120 103a 0.6189 5.87
89a -6.1486 103a 0.6189 1.91
89a -6.1486 104a 0.7215 1.33

166 singlet∆E (eV): 6.33Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 3.18
87a -6.4486 100a 0.3995 1.05
87a -6.4486 102a 0.5881 1.26
89a -6.1486 101a 0.4630 2.3
89a -6.1486 104a 0.7215 1.47
89a -6.1486 105a 0.8476 1.86
89a -6.1486 106a 0.8670 1.37
90a -6.1154 105a 0.8476 1.14
90a -6.1154 106a 0.8670 1.68
90a -6.1154 107a 0.9038 17.29

167 singlet∆E (eV): 6.34Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.02
87a -6.4486 101a 0.4630 3.8
88a -6.4120 102a 0.5881 1.08
89a -6.1486 104a 0.7215 3.25
89a -6.1486 106a 0.8670 1.01
89a -6.1486 107a 0.9038 2.21
90a -6.1154 104a 0.7215 1.82
91a -5.9857 105a 0.8476 1.46
91a -5.9857 106a 0.8670 1.12
91a -5.9857 108a 1.0397 2.75

168 singlet∆E (eV): 6.34Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 19.25
85a -6.6923 101a 0.4630 1.8
86a -6.6565 99a 0.1263 1.11
86a -6.6565 100a 0.3995 1.75
86a -6.6565 102a 0.5881 2.79
86a -6.6565 103a 0.6189 1.1
87a -6.4486 101a 0.4630 5.02
88a -6.4120 102a 0.5881 9.96
88a -6.4120 103a 0.6189 6.62
90a -6.1154 104a 0.7215 2.98

169 singlet∆E (eV): 6.36Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 100a 0.3995 7.18
86a -6.6565 102a 0.5881 1.13
87a -6.4486 101a 0.4630 2.52
87a -6.4486 102a 0.5881 1.64
88a -6.4120 101a 0.4630 2.27
89a -6.1486 104a 0.7215 1.37
89a -6.1486 105a 0.8476 7.03
89a -6.1486 109a 1.0617 1.24
90a -6.1154 104a 0.7215 7.25
90a -6.1154 106a 0.8670 6.64

170 singlet∆E (eV): 6.36Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 106a 0.8670 1.92
87a -6.4486 102a 0.5881 1.7
87a -6.4486 103a 0.6189 1.16
89a -6.1486 104a 0.7215 3.22
89a -6.1486 105a 0.8476 6.09
89a -6.1486 107a 0.9038 1.53
90a -6.1154 104a 0.7215 18.94
90a -6.1154 105a 0.8476 8.48
90a -6.1154 106a 0.8670 6.23
90a -6.1154 107a 0.9038 1.35

171 singlet∆E (eV): 6.37Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 101a 0.4630 1.42
87a -6.4486 102a 0.5881 1.38
88a -6.4120 101a 0.4630 1.14
89a -6.1486 104a 0.7215 2.86
89a -6.1486 106a 0.8670 1.45
89a -6.1486 107a 0.9038 1.36
89a -6.1486 110a 1.1698 1.03
90a -6.1154 104a 0.7215 1.89
90a -6.1154 105a 0.8476 14.65
90a -6.1154 109a 1.0617 2.59

172 singlet∆E (eV): 6.37Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 101a 0.4630 1.85
87a -6.4486 102a 0.5881 2.8
87a -6.4486 103a 0.6189 3.94
89a -6.1486 104a 0.7215 2.21
89a -6.1486 106a 0.8670 1.98
90a -6.1154 105a 0.8476 1.69
90a -6.1154 107a 0.9038 1.81
91a -5.9857 105a 0.8476 1.48
92a -5.9476 107a 0.9038 1.64
92a -5.9476 108a 1.0397 3.46

173 singlet∆E (eV): 6.38Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.21
86a -6.6565 100a 0.3995 4.78
88a -6.4120 101a 0.4630 1.94
88a -6.4120 102a 0.5881 2.74
89a -6.1486 105a 0.8476 3.11
89a -6.1486 106a 0.8670 2.47
89a -6.1486 107a 0.9038 1.08
90a -6.1154 105a 0.8476 1.29
91a -5.9857 109a 1.0617 2.68
94a -4.9389 118a 1.8383 1.99

174 singlet∆E (eV): 6.38Osc. strength : 8.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 102a 0.5881 1.4
87a -6.4486 101a 0.4630 2.32
87a -6.4486 102a 0.5881 4.53
87a -6.4486 103a 0.6189 7.03
88a -6.4120 102a 0.5881 5.18
88a -6.4120 103a 0.6189 8.31
89a -6.1486 106a 0.8670 3.77
89a -6.1486 107a 0.9038 3.31
90a -6.1154 104a 0.7215 1.49
90a -6.1154 108a 1.0397 2.1

175 singlet∆E (eV): 6.39Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.48
85a -6.6923 101a 0.4630 1.51
86a -6.6565 100a 0.3995 4.07
87a -6.4486 100a 0.3995 1.07
87a -6.4486 102a 0.5881 5.48
87a -6.4486 103a 0.6189 1.41
88a -6.4120 100a 0.3995 3.5
88a -6.4120 102a 0.5881 2.63
89a -6.1486 104a 0.7215 2.14
89a -6.1486 105a 0.8476 8.72

176 singlet∆E (eV): 6.40Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 102a 0.5881 2.51
87a -6.4486 103a 0.6189 2.46
88a -6.4120 100a 0.3995 1.06
89a -6.1486 105a 0.8476 1.01
91a -5.9857 107a 0.9038 1.61
91a -5.9857 108a 1.0397 2.77
91a -5.9857 109a 1.0617 1.95
91a -5.9857 111a 1.2555 1.48
92a -5.9476 109a 1.0617 1.12
93a -5.6579 111a 1.2555 3.39

177 singlet∆E (eV): 6.41Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 100a 0.3995 6.26
86a -6.6565 101a 0.4630 1.2
86a -6.6565 106a 0.8670 1.17
87a -6.4486 101a 0.4630 2.37
87a -6.4486 102a 0.5881 7.28
87a -6.4486 103a 0.6189 4.27
87a -6.4486 107a 0.9038 1.28
88a -6.4120 101a 0.4630 1.44
89a -6.1486 104a 0.7215 2.63
89a -6.1486 105a 0.8476 1.23

178 singlet∆E (eV): 6.42Osc. strength : 6.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 100a 0.3995 1.09
88a -6.4120 102a 0.5881 2.86
89a -6.1486 105a 0.8476 1.31
91a -5.9857 107a 0.9038 3.53
91a -5.9857 108a 1.0397 10.82
91a -5.9857 109a 1.0617 14.72
92a -5.9476 108a 1.0397 4.95
92a -5.9476 109a 1.0617 4.68
92a -5.9476 110a 1.1698 3.16
92a -5.9476 112a 1.2829 2.61

179 singlet∆E (eV): 6.43Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 100a 0.3995 5.36
86a -6.6565 101a 0.4630 1.43
86a -6.6565 102a 0.5881 1.15
87a -6.4486 101a 0.4630 3.37
87a -6.4486 102a 0.5881 3.68
87a -6.4486 104a 0.7215 1.12
88a -6.4120 101a 0.4630 2.9
88a -6.4120 102a 0.5881 1.66
88a -6.4120 103a 0.6189 1.12
89a -6.1486 104a 0.7215 1.8

180 singlet∆E (eV): 6.43Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 100a 0.3995 20.06
86a -6.6565 101a 0.4630 1.74
86a -6.6565 102a 0.5881 1.3
89a -6.1486 104a 0.7215 2.24
89a -6.1486 105a 0.8476 3.76
89a -6.1486 108a 1.0397 1.29
89a -6.1486 109a 1.0617 4.26
91a -5.9857 108a 1.0397 2.52
91a -5.9857 109a 1.0617 7.65
91a -5.9857 110a 1.1698 1.73

181 singlet∆E (eV): 6.44Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 100a 0.3995 1.33
86a -6.6565 100a 0.3995 5.46
86a -6.6565 102a 0.5881 1.37
87a -6.4486 102a 0.5881 2.06
88a -6.4120 100a 0.3995 1.02
89a -6.1486 105a 0.8476 4.63
89a -6.1486 106a 0.8670 1.13
89a -6.1486 107a 0.9038 2.52
90a -6.1154 105a 0.8476 1.99
90a -6.1154 109a 1.0617 1.32

182 singlet∆E (eV): 6.45Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6565 100a 0.3995 1.5
87a -6.4486 102a 0.5881 1.69
90a -6.1154 109a 1.0617 1.08
91a -5.9857 109a 1.0617 2.41
91a -5.9857 110a 1.1698 1.12
92a -5.9476 110a 1.1698 9.1
92a -5.9476 112a 1.2829 1.93
94a -4.9389 115a 1.5799 1.79
94a -4.9389 117a 1.7224 1.36
94a -4.9389 118a 1.8383 7.54

183 singlet∆E (eV): 6.47Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 1.34
85a -6.6923 100a 0.3995 6.76
85a -6.6923 101a 0.4630 3.61
86a -6.6565 100a 0.3995 2.67
86a -6.6565 101a 0.4630 1.42
86a -6.6565 109a 1.0617 1.18
87a -6.4486 101a 0.4630 1.2
87a -6.4486 102a 0.5881 1.07
88a -6.4120 101a 0.4630 1.15
88a -6.4120 106a 0.8670 1.08

184 singlet∆E (eV): 6.47Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.04
85a -6.6923 100a 0.3995 5.49
85a -6.6923 101a 0.4630 3.28
85a -6.6923 103a 0.6189 2.13
86a -6.6565 101a 0.4630 12.71
86a -6.6565 104a 0.7215 1.82
87a -6.4486 102a 0.5881 1.77
87a -6.4486 103a 0.6189 2.05
89a -6.1486 109a 1.0617 3.03
90a -6.1154 104a 0.7215 1.64

185 singlet∆E (eV): 6.47Osc. strength : 2.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9389 114a 1.5568 2.03
94a -4.9389 117a 1.7224 3.9
94a -4.9389 119a 1.9834 35.54
94a -4.9389 120a 2.0669 11.61
94a -4.9389 121a 2.2130 1.82
94a -4.9389 122a 2.2775 4.04
94a -4.9389 123a 2.3882 12.94
94a -4.9389 125a 2.5301 4.41
94a -4.9389 126a 2.6046 1.93
94a -4.9389 128a 2.7907 1.21

186 singlet∆E (eV): 6.48Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 99a 0.1263 3.25
85a -6.6923 100a 0.3995 4.9
85a -6.6923 101a 0.4630 9.94
86a -6.6565 100a 0.3995 1.02
86a -6.6565 102a 0.5881 1.1
86a -6.6565 103a 0.6189 2.3
87a -6.4486 102a 0.5881 1.09
89a -6.1486 107a 0.9038 1.29
90a -6.1154 108a 1.0397 3.59
90a -6.1154 109a 1.0617 3.28

187 singlet∆E (eV): 6.50Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 100a 0.3995 1.07
85a -6.6923 101a 0.4630 2.4
86a -6.6565 102a 0.5881 1.14
86a -6.6565 103a 0.6189 1.78
90a -6.1154 105a 0.8476 1.15
90a -6.1154 108a 1.0397 1.77
90a -6.1154 109a 1.0617 3.61
91a -5.9857 110a 1.1698 11.15
91a -5.9857 112a 1.2829 1.22
92a -5.9476 111a 1.2555 1.5

188 singlet∆E (eV): 6.50Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.2
85a -6.6923 100a 0.3995 10.28
85a -6.6923 101a 0.4630 7.92
85a -6.6923 102a 0.5881 5.03
85a -6.6923 107a 0.9038 2.52
86a -6.6565 101a 0.4630 2.65
86a -6.6565 104a 0.7215 1.03
87a -6.4486 103a 0.6189 1.54
88a -6.4120 107a 0.9038 1.03
89a -6.1486 105a 0.8476 2.97

189 singlet∆E (eV): 6.50Osc. strength : 8.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4486 105a 0.8476 1.3
89a -6.1486 105a 0.8476 2.24
89a -6.1486 109a 1.0617 1.87
91a -5.9857 111a 1.2555 4.49
93a -5.6579 114a 1.5568 2.96
93a -5.6579 117a 1.7224 1.45
94a -4.9389 117a 1.7224 3.49
94a -4.9389 119a 1.9834 2.49
94a -4.9389 120a 2.0669 3.37
94a -4.9389 122a 2.2775 8.99

190 singlet∆E (eV): 6.51Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 2.64
84a -6.9928 104a 0.7215 1.09
85a -6.6923 101a 0.4630 1.78
86a -6.6565 100a 0.3995 3
86a -6.6565 101a 0.4630 2.33
86a -6.6565 102a 0.5881 1.02
86a -6.6565 107a 0.9038 1.42
87a -6.4486 101a 0.4630 1.96
87a -6.4486 102a 0.5881 1.09
87a -6.4486 104a 0.7215 4.7

191 singlet∆E (eV): 6.52Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 3.02
85a -6.6923 100a 0.3995 1.21
85a -6.6923 107a 0.9038 1.02
86a -6.6565 100a 0.3995 5.01
87a -6.4486 105a 0.8476 1.14
88a -6.4120 106a 0.8670 1.73
89a -6.1486 110a 1.1698 1.52
90a -6.1154 105a 0.8476 3.68
90a -6.1154 109a 1.0617 2.74
90a -6.1154 110a 1.1698 3.04

192 singlet∆E (eV): 6.53Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.41
85a -6.6923 99a 0.1263 1.64
85a -6.6923 102a 0.5881 2.47
85a -6.6923 104a 0.7215 2.08
86a -6.6565 100a 0.3995 1.53
86a -6.6565 101a 0.4630 2.66
86a -6.6565 102a 0.5881 1.58
86a -6.6565 103a 0.6189 5.98
89a -6.1486 102a 0.5881 1.04
89a -6.1486 106a 0.8670 2.14

193 singlet∆E (eV): 6.53Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 100a 0.3995 1.18
85a -6.6923 101a 0.4630 1.57
85a -6.6923 102a 0.5881 3.4
86a -6.6565 103a 0.6189 4.19
87a -6.4486 101a 0.4630 2.12
87a -6.4486 104a 0.7215 5.84
87a -6.4486 105a 0.8476 1.07
88a -6.4120 101a 0.4630 1.93
88a -6.4120 104a 0.7215 9.12
89a -6.1486 107a 0.9038 1.19

194 singlet∆E (eV): 6.54Osc. strength : 4.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 102a 0.5881 1.06
85a -6.6923 104a 0.7215 1.01
86a -6.6565 101a 0.4630 18.54
86a -6.6565 103a 0.6189 2.66
86a -6.6565 107a 0.9038 3.67
86a -6.6565 109a 1.0617 2.29
87a -6.4486 101a 0.4630 1.94
87a -6.4486 104a 0.7215 5.64
88a -6.4120 101a 0.4630 1.89
88a -6.4120 104a 0.7215 7.81

195 singlet∆E (eV): 6.55Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 102a 0.5881 4.54
85a -6.6923 103a 0.6189 4.61
86a -6.6565 101a 0.4630 5.22
86a -6.6565 102a 0.5881 1.32
86a -6.6565 103a 0.6189 1.66
87a -6.4486 104a 0.7215 1.79
87a -6.4486 105a 0.8476 1.18
88a -6.4120 105a 0.8476 1.71
89a -6.1486 107a 0.9038 1.21
90a -6.1154 105a 0.8476 1.99

196 singlet∆E (eV): 6.55Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6923 102a 0.5881 2.33
87a -6.4486 105a 0.8476 2.39
89a -6.1486 105a 0.8476 1.93
89a -6.1486 107a 0.9038 1.44
89a -6.1486 110a 1.1698 11.36
90a -6.1154 110a 1.1698 6.15
92a -5.9476 108a 1.0397 1
92a -5.9476 110a 1.1698 3.78
92a -5.9476 112a 1.2829 1.56
93a -5.6579 113a 1.4288 1.09

197 singlet∆E (eV): 6.55Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.89
85a -6.6923 100a 0.3995 1.19
85a -6.6923 102a 0.5881 2.47
86a -6.6565 100a 0.3995 1.42
86a -6.6565 101a 0.4630 6.04
86a -6.6565 102a 0.5881 2.02
87a -6.4486 104a 0.7215 2.75
87a -6.4486 105a 0.8476 1.2
88a -6.4120 103a 0.6189 1.19
88a -6.4120 104a 0.7215 2.21

198 singlet∆E (eV): 6.56Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 103a 0.6189 2.88
85a -6.6923 101a 0.4630 1.8
85a -6.6923 103a 0.6189 14.05
86a -6.6565 100a 0.3995 1.16
86a -6.6565 101a 0.4630 2.94
86a -6.6565 102a 0.5881 3.13
86a -6.6565 103a 0.6189 1.43
86a -6.6565 104a 0.7215 2.94
86a -6.6565 105a 0.8476 3.14
86a -6.6565 106a 0.8670 4.29

199 singlet∆E (eV): 6.57Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 2.88
85a -6.6923 99a 0.1263 1.08
85a -6.6923 103a 0.6189 5.03
86a -6.6565 99a 0.1263 1.43
86a -6.6565 100a 0.3995 3.06
86a -6.6565 101a 0.4630 3.62
86a -6.6565 102a 0.5881 10.77
87a -6.4486 103a 0.6189 1.35
87a -6.4486 104a 0.7215 1.81
87a -6.4486 105a 0.8476 1.41

200 singlet∆E (eV): 6.57Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9928 99a 0.1263 1.07
85a -6.6923 99a 0.1263 1.03
85a -6.6923 101a 0.4630 1.92
85a -6.6923 102a 0.5881 2.12
85a -6.6923 104a 0.7215 1.59
87a -6.4486 103a 0.6189 2.26
87a -6.4486 106a 0.8670 1.48
88a -6.4120 104a 0.7215 2.29
88a -6.4120 105a 0.8476 4.49
90a -6.1154 108a 1.0397 3.11

Final results

Total Energy -2173.01065669 Eh
Final Single Point Energy -2172.923184
CPCM Dielectric -0.90972409 Eh
Nuclear Repulsion 2428.99935735 Eh

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