GENERAL INFO

Title: /Principal_dataset/3h 3h-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328734
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H12Cl2N6O2S2
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 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.664113
S2 C20 1.664014
Cl3 C11 1.730344
N4 H30 1.019606
N4 C23 1.326456
N4 H29 1.007647
N5 C17 1.330287
N5 H32 1.008307
N5 H31 1.013453
O6 C26 1.241960
O7 C16 1.243762
C8 C15 1.512352
C8 H35 1.095764
C8 C12 1.516473
C8 C25 1.505735
C9 H36 1.082427
C9 C11 1.382113
C9 C10 1.384340
C10 H37 1.082110
C10 C12 1.390138
C11 C13 1.382522
C12 C14 1.395503
C13 H38 1.081820
C13 C14 1.384432
C14 Cl39 1.733255
C15 C16 1.408574
C15 C17 1.384976
C16 N18 1.392212
C17 N19 1.368552
N18 H34 1.011667
N18 C20 1.344601
N19 C20 1.352298
N19 H28 1.011999
N21 C23 1.371476
N21 H27 1.012398
N21 C22 1.352075
C22 N24 1.345915
C23 C25 1.384963
N24 C26 1.391431
N24 H33 1.011836
C25 C26 1.413795

Solvation input

CPCM Dielectric -0.07438283Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
Cl 2.3800
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2773.13924970 Eh
Nuclear Repulsion 3185.44123495 Eh
Electronic Energy -5958.58048465 Eh
One Electron Energy -10148.03415408 Eh
Two Electron Energy 4189.45366943 Eh
Potential Energy -5537.97976754 Eh
Kinetic Energy 2764.84051784 Eh
Virial Ratio 2.00300152

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.84571 2.64903 -0.19668
y -12.58833 11.62448 -0.96384
z -9.10198 8.36944 -0.73254
μ [Debye] 3.11751

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 -101.912434 0.00 0 0.0000
1 singlet -101.761552 4.11 33115 301.983 2.02E-03 -1.36E-01 -3.96E-02 -5.38E-03 1.41E-01
2 singlet -101.761313 4.11 33167 301.505 7.66E-04 -7.77E-02 -3.91E-02 -4.55E-03 8.71E-02
3 singlet -101.754731 4.29 34612 288.922 4.94E-01 2.11 4.68E-01 7.86E-02 2.16
4 singlet -101.746257 4.52 36471 274.190 1.00E-01 3.01E-01 -5.89E-01 -6.85E-01 9.53E-01
5 singlet -101.742006 4.64 37405 267.350 4.28E-02 3.12E-01 3.75E-01 -3.72E-01 6.14E-01
6 singlet -101.739638 4.70 37924 263.687 1.68E-02 1.08E-01 -2.56E-01 -2.62E-01 3.82E-01
7 singlet -101.738259 4.74 38227 261.599 9.28E-02 -1.73E-01 -8.33E-01 2.72E-01 8.94E-01
8 singlet -101.735044 4.83 38933 256.857 2.83E-01 4.98E-01 -1.10 -9.58E-01 1.54
9 singlet -101.734511 4.84 39049 256.088 3.65E-02 4.40E-01 -1.31E-01 -3.11E-01 5.55E-01
10 singlet -101.731629 4.92 39682 252.006 1.60E-01 9.61E-01 2.28E-01 5.94E-01 1.15
11 singlet -101.728754 5.00 40313 248.062 4.94E-03 8.43E-02 1.10E-01 1.44E-01 2.00E-01
12 singlet -101.727056 5.04 40686 245.789 1.33E-02 2.69E-01 1.60E-01 -9.75E-02 3.28E-01
13 singlet -101.726238 5.07 40865 244.710 2.55E-02 4.38E-01 9.86E-02 -6.37E-02 4.53E-01
14 singlet -101.725719 5.08 40979 244.030 1.40E-02 1.53E-01 2.55E-01 -1.55E-01 3.36E-01
15 singlet -101.724212 5.12 41310 242.075 1.15E-02 -2.66E-01 -1.23E-01 7.62E-02 3.03E-01
16 singlet -101.723076 5.15 41559 240.623 2.15E-03 -8.50E-02 -8.04E-02 -5.82E-02 1.30E-01
17 singlet -101.721356 5.20 41937 238.457 7.76E-03 -1.65E-01 -1.71E-01 -6.50E-02 2.46E-01
18 singlet -101.720161 5.23 42199 236.976 6.07E-03 1.90E-01 -5.30E-03 1.04E-01 2.17E-01
19 singlet -101.720135 5.23 42205 236.943 9.61E-03 2.19E-01 3.12E-02 -1.61E-01 2.73E-01
20 singlet -101.719664 5.25 42308 236.365 1.42E-02 2.69E-01 -1.51E-01 -1.23E-01 3.32E-01
21 singlet -101.717795 5.30 42718 234.094 5.86E-02 5.47E-01 3.73E-01 1.15E-01 6.72E-01
22 singlet -101.714106 5.40 43528 229.741 1.92E-01 -1.18 -1.80E-01 1.29E-01 1.20
23 singlet -101.713871 5.40 43579 229.468 1.00E-01 6.71E-01 4.70E-01 3.00E-01 8.73E-01
24 singlet -101.713264 5.42 43713 228.769 4.15E-03 -3.94E-02 1.32E-01 1.10E-01 1.76E-01
25 singlet -101.713148 5.42 43738 228.636 5.81E-02 -3.77E-01 -4.88E-01 -2.38E-01 6.61E-01
26 singlet -101.711190 5.48 44168 226.411 9.96E-03 5.30E-02 4.08E-02 -2.64E-01 2.72E-01
27 singlet -101.710734 5.49 44268 225.900 8.36E-02 3.30E-01 -4.37E-01 -5.67E-01 7.88E-01
28 singlet -101.710221 5.50 44380 225.327 1.27E-02 3.69E-02 1.35E-01 2.73E-01 3.07E-01
29 singlet -101.708815 5.54 44689 223.771 1.85E-03 6.80E-02 -9.45E-03 -9.47E-02 1.17E-01
30 singlet -101.707732 5.57 44927 222.586 9.05E-04 6.24E-02 -3.30E-02 4.05E-02 8.14E-02
31 singlet -101.706337 5.61 45233 221.081 6.96E-03 -4.53E-02 2.19E-01 -2.36E-02 2.25E-01
32 singlet -101.705471 5.63 45423 220.155 4.71E-02 2.72E-03 3.10E-01 -4.95E-01 5.84E-01
33 singlet -101.704972 5.65 45532 219.626 9.10E-03 -2.52E-01 2.32E-02 -3.71E-02 2.56E-01
34 singlet -101.704458 5.66 45645 219.083 3.96E-02 1.07E-01 5.20E-01 -6.28E-02 5.35E-01
35 singlet -101.703927 5.67 45762 218.524 1.53E-02 7.85E-02 -1.12E-01 3.03E-01 3.32E-01
36 singlet -101.703256 5.69 45909 217.824 1.43E-02 -2.55E-01 -1.29E-01 1.43E-01 3.20E-01
37 singlet -101.702594 5.71 46054 217.136 1.94E-02 5.28E-02 2.61E-01 -2.60E-01 3.72E-01
38 singlet -101.702397 5.72 46098 216.933 1.10E-02 -2.34E-01 -1.40E-01 -6.59E-02 2.81E-01
39 singlet -101.701325 5.74 46333 215.831 6.18E-03 1.25E-01 1.35E-01 -9.87E-02 2.09E-01
40 singlet -101.699661 5.79 46698 214.144 9.07E-02 -5.55E-03 -6.91E-01 -4.01E-01 7.99E-01
41 singlet -101.699077 5.81 46826 213.557 2.68E-02 -4.13E-01 -8.88E-02 -9.89E-02 4.34E-01
42 singlet -101.698588 5.82 46934 213.069 1.97E-02 -3.34E-01 -9.11E-02 1.35E-01 3.72E-01
43 singlet -101.698244 5.83 47009 212.726 1.22E-02 2.61E-01 -1.15E-01 -6.57E-02 2.93E-01
44 singlet -101.696625 5.87 47364 211.131 8.82E-02 -2.06E-01 2.78E-01 -7.02E-01 7.83E-01
45 singlet -101.695985 5.89 47505 210.506 1.07E-03 -6.97E-02 -5.04E-02 7.64E-03 8.64E-02
46 singlet -101.695525 5.90 47606 210.060 1.68E-03 2.52E-02 9.80E-02 -3.73E-02 1.07E-01
47 singlet -101.694530 5.93 47824 209.101 6.10E-03 1.71E-01 -1.05E-01 3.75E-02 2.05E-01
48 singlet -101.694444 5.93 47843 209.018 1.24E-02 -1.68E-01 2.32E-01 5.86E-02 2.93E-01
49 singlet -101.694081 5.94 47923 208.671 6.11E-02 -1.75E-01 5.13E-01 -3.54E-01 6.47E-01
50 singlet -101.693910 5.95 47960 208.508 3.50E-02 1.41E-01 4.66E-01 -5.75E-02 4.90E-01
51 singlet -101.692340 5.99 48305 207.020 2.68E-02 -2.17E-01 2.94E-01 -2.22E-01 4.28E-01
52 singlet -101.691874 6.00 48407 206.583 1.95E-02 -9.63E-03 3.51E-01 -9.71E-02 3.64E-01
53 singlet -101.691780 6.00 48428 206.495 3.53E-02 8.89E-02 -4.81E-01 1.98E-02 4.89E-01
54 singlet -101.690810 6.03 48641 205.591 5.14E-03 -1.21E-01 -1.37E-01 -3.24E-02 1.86E-01
55 singlet -101.689223 6.07 48989 204.130 2.37E-02 2.81E-01 2.11E-01 1.89E-01 3.99E-01
56 singlet -101.689069 6.08 49023 203.989 1.29E-03 -1.52E-02 -2.01E-02 -8.97E-02 9.32E-02
57 singlet -101.687169 6.13 49440 202.268 1.30E-03 -9.05E-02 1.22E-02 1.87E-02 9.32E-02
58 singlet -101.686887 6.14 49502 202.015 1.40E-02 6.85E-02 -2.78E-01 1.04E-01 3.05E-01
59 singlet -101.686132 6.16 49667 201.341 2.46E-02 2.20E-01 -2.67E-01 2.08E-01 4.04E-01
60 singlet -101.685447 6.18 49818 200.734 6.89E-03 -2.24E-02 1.23E-01 1.72E-01 2.13E-01
61 singlet -101.685262 6.18 49858 200.570 1.89E-02 -9.12E-02 -1.13E-01 3.22E-01 3.53E-01
62 singlet -101.685201 6.18 49872 200.516 5.05E-03 -7.58E-02 -5.14E-02 -1.57E-01 1.82E-01
63 singlet -101.684383 6.21 50051 199.797 3.58E-03 1.21E-01 -9.03E-02 -2.78E-02 1.53E-01
64 singlet -101.683252 6.24 50300 198.811 3.98E-03 9.07E-02 2.55E-03 -1.33E-01 1.61E-01
65 singlet -101.683092 6.24 50335 198.672 1.07E-02 -1.56E-03 -2.50E-01 8.72E-02 2.64E-01
66 singlet -101.682727 6.25 50415 198.357 1.20E-02 4.78E-03 2.11E-01 1.83E-01 2.80E-01
67 singlet -101.681856 6.27 50606 197.608 2.17E-02 -2.64E-02 -2.87E-01 -2.40E-01 3.76E-01
68 singlet -101.681280 6.29 50732 197.115 1.82E-03 7.58E-02 5.66E-02 -5.34E-02 1.08E-01
69 singlet -101.680179 6.32 50974 196.181 8.68E-03 -5.28E-02 1.50E-01 1.74E-01 2.36E-01
70 singlet -101.680105 6.32 50990 196.118 7.69E-03 4.28E-02 -2.18E-01 -6.57E-03 2.22E-01
71 singlet -101.679486 6.34 51126 195.597 7.69E-03 8.31E-02 -1.66E-01 -1.21E-01 2.22E-01
72 singlet -101.679133 6.35 51204 195.301 1.82E-02 -2.03E-01 2.18E-01 1.68E-01 3.42E-01
73 singlet -101.678906 6.35 51253 195.112 1.32E-02 -2.11E-01 1.17E-01 1.64E-01 2.92E-01
74 singlet -101.678649 6.36 51310 194.896 2.82E-02 -3.13E-01 2.63E-02 -2.86E-01 4.25E-01
75 singlet -101.677694 6.39 51519 194.103 5.91E-03 -1.75E-01 2.77E-02 -7.87E-02 1.94E-01
76 singlet -101.677049 6.41 51661 193.572 5.07E-02 -3.65E-01 4.34E-01 3.38E-02 5.68E-01
77 singlet -101.676881 6.41 51698 193.434 1.70E-02 -4.47E-02 3.25E-01 -2.67E-02 3.29E-01
78 singlet -101.676679 6.42 51742 193.268 1.05E-01 -5.21E-01 6.15E-01 1.42E-01 8.18E-01
79 singlet -101.675593 6.44 51980 192.382 1.35E-02 -2.65E-01 -1.27E-02 1.24E-01 2.93E-01
80 singlet -101.675487 6.45 52004 192.296 2.33E-02 3.72E-01 7.88E-02 5.53E-02 3.84E-01
81 singlet -101.675025 6.46 52105 191.922 7.93E-02 3.04E-01 5.38E-01 3.44E-01 7.07E-01
82 singlet -101.674642 6.47 52189 191.613 3.17E-03 5.09E-02 1.06E-01 -7.78E-02 1.41E-01
83 singlet -101.674001 6.49 52330 191.097 7.19E-02 -1.67E-01 -5.92E-01 -2.71E-01 6.72E-01
84 singlet -101.673810 6.49 52372 190.944 2.02E-01 -4.75E-01 9.71E-01 3.21E-01 1.12
85 singlet -101.673449 6.50 52451 190.656 3.00E-01 4.84E-01 -1.23 -3.54E-01 1.37
86 singlet -101.673072 6.51 52534 190.356 2.03E-01 -8.88E-01 6.45E-01 -2.62E-01 1.12
87 singlet -101.671176 6.56 52950 188.860 1.03E-01 7.23E-01 -2.95E-01 1.76E-01 8.01E-01
88 singlet -101.670835 6.57 53025 188.593 5.76E-03 -9.95E-02 1.53E-01 4.69E-02 1.89E-01
89 singlet -101.670089 6.59 53188 188.013 2.16E-02 2.98E-01 -1.33E-01 1.65E-01 3.66E-01
90 singlet -101.669760 6.60 53261 187.758 1.64E-02 1.18E-01 5.13E-03 -2.96E-01 3.19E-01
91 singlet -101.669410 6.61 53337 187.487 4.49E-03 -7.73E-02 1.46E-01 -2.08E-02 1.66E-01
92 singlet -101.668887 6.63 53452 187.085 1.74E-02 5.29E-02 -2.61E-01 1.91E-01 3.27E-01
93 singlet -101.668380 6.64 53563 186.696 2.28E-03 -3.50E-02 -1.03E-01 4.45E-02 1.18E-01
94 singlet -101.667747 6.66 53702 186.213 1.07E-01 7.44E-02 -6.29E-02 8.04E-01 8.10E-01
95 singlet -101.666381 6.70 54002 185.179 6.07E-02 -2.78E-01 -3.21E-01 4.34E-01 6.08E-01
96 singlet -101.665821 6.71 54125 184.759 2.18E-02 -2.59E-01 -2.22E-01 1.25E-01 3.64E-01
97 singlet -101.665447 6.72 54207 184.479 1.75E-01 2.29E-02 -9.65E-01 3.67E-01 1.03
98 singlet -101.664834 6.74 54342 184.022 4.31E-02 3.06E-01 3.75E-01 -1.61E-01 5.11E-01
99 singlet -101.664432 6.75 54430 183.724 3.10E-01 -3.76E-01 -1.03 8.18E-01 1.37
100 singlet -101.663745 6.77 54581 183.217 5.95E-02 4.20E-01 -1.71E-01 3.91E-01 5.99E-01
101 singlet -101.663221 6.78 54696 182.831 4.10E-02 -4.68E-01 -9.84E-03 -1.66E-01 4.97E-01
102 singlet -101.662843 6.79 54779 182.555 1.41E-02 -4.48E-02 -2.38E-01 -1.60E-01 2.91E-01
103 singlet -101.662689 6.80 54813 182.442 8.30E-03 8.90E-02 7.20E-04 2.04E-01 2.23E-01
104 singlet -101.662258 6.81 54907 182.128 9.05E-02 -3.19E-01 5.29E-01 -4.00E-01 7.36E-01
105 singlet -101.661979 6.82 54968 181.924 6.87E-02 -1.35E-01 -5.10E-01 3.64E-01 6.41E-01
106 singlet -101.661119 6.84 55157 181.302 4.51E-03 3.01E-02 1.26E-01 9.99E-02 1.64E-01
107 singlet -101.660918 6.84 55201 181.158 6.45E-03 9.40E-02 -1.65E-01 -4.90E-02 1.96E-01
108 singlet -101.660587 6.85 55274 180.919 5.05E-02 7.37E-02 3.80E-01 -3.88E-01 5.48E-01
109 singlet -101.660268 6.86 55344 180.690 1.09E-02 -2.03E-01 8.66E-02 1.27E-01 2.55E-01
110 singlet -101.660152 6.86 55369 180.607 1.60E-02 6.86E-02 -1.75E-01 2.44E-01 3.08E-01
111 singlet -101.659892 6.87 55426 180.421 1.96E-04 -1.00E-02 1.68E-03 -3.25E-02 3.42E-02
112 singlet -101.659669 6.88 55475 180.262 3.75E-03 -8.82E-02 -1.76E-02 -1.19E-01 1.49E-01
113 singlet -101.659567 6.88 55498 180.189 2.22E-03 2.54E-03 7.38E-02 -8.78E-02 1.14E-01
114 singlet -101.659162 6.89 55587 179.901 4.15E-03 1.17E-01 1.01E-01 -2.06E-02 1.56E-01
115 singlet -101.659115 6.89 55597 179.868 3.68E-02 1.47E-01 4.03E-01 -1.84E-01 4.67E-01
116 singlet -101.658667 6.91 55695 179.550 4.84E-02 -1.95E-01 -4.92E-01 7.28E-02 5.35E-01
117 singlet -101.658595 6.91 55711 179.499 1.15E-01 -5.53E-02 -7.17E-01 4.07E-01 8.27E-01
118 singlet -101.658140 6.92 55811 179.178 5.39E-03 9.63E-02 -1.22E-01 -8.70E-02 1.78E-01
119 singlet -101.657916 6.93 55860 179.021 3.52E-02 -2.73E-01 3.35E-01 -1.42E-01 4.55E-01
120 singlet -101.657815 6.93 55882 178.949 5.88E-03 6.39E-02 -5.30E-02 1.66E-01 1.86E-01
121 singlet -101.656811 6.96 56103 178.247 1.03E-02 -9.14E-02 1.80E-01 1.39E-01 2.45E-01
122 singlet -101.656654 6.96 56137 178.137 8.77E-02 5.40E-01 -1.76E-01 4.37E-01 7.17E-01
123 singlet -101.656333 6.97 56208 177.914 8.96E-02 6.06E-01 -3.30E-01 2.19E-01 7.24E-01
124 singlet -101.655943 6.98 56293 177.644 4.86E-03 -9.83E-02 -3.74E-02 1.31E-01 1.68E-01
125 singlet -101.655726 6.99 56341 177.493 1.48E-02 -4.46E-02 2.62E-01 -1.27E-01 2.94E-01
126 singlet -101.655599 6.99 56369 177.406 5.40E-02 2.92E-01 4.69E-01 9.68E-02 5.62E-01
127 singlet -101.655269 7.00 56441 177.178 6.01E-03 4.36E-02 -1.51E-01 1.00E-01 1.87E-01
128 singlet -101.654868 7.01 56529 176.902 9.11E-03 -2.27E-01 -8.07E-03 3.35E-02 2.30E-01
129 singlet -101.654464 7.02 56618 176.625 7.17E-03 1.99E-01 2.52E-02 -3.65E-02 2.04E-01
130 singlet -101.654312 7.02 56651 176.521 8.65E-03 2.10E-01 -1.33E-02 -7.51E-02 2.24E-01
131 singlet -101.654150 7.03 56687 176.411 1.02E-01 -4.92E-01 5.89E-01 6.82E-02 7.71E-01
132 singlet -101.653765 7.04 56771 176.148 8.42E-03 1.62E-01 -2.64E-02 1.48E-01 2.21E-01
133 singlet -101.653338 7.05 56865 175.857 2.56E-02 -1.20E-01 2.45E-02 -3.64E-01 3.84E-01
134 singlet -101.653083 7.06 56921 175.684 3.65E-02 1.05E-02 -3.83E-01 2.53E-01 4.59E-01
135 singlet -101.652807 7.06 56981 175.498 4.74E-02 4.21E-02 -5.39E-02 5.18E-01 5.23E-01
136 singlet -101.652717 7.07 57001 175.437 2.20E-02 -2.57E-01 2.21E-01 1.10E-01 3.56E-01
137 singlet -101.652278 7.08 57097 175.141 1.34E-02 -1.21E-01 2.05E-02 2.49E-01 2.78E-01
138 singlet -101.651975 7.09 57164 174.937 5.13E-03 7.33E-02 1.59E-02 1.54E-01 1.71E-01
139 singlet -101.651737 7.09 57216 174.778 1.47E-02 -1.46E-01 1.51E-01 -2.01E-01 2.91E-01
140 singlet -101.651638 7.10 57238 174.711 7.80E-03 -1.53E-01 1.99E-02 -1.44E-01 2.11E-01
141 singlet -101.651413 7.10 57287 174.560 4.20E-03 -1.16E-01 -4.94E-02 9.06E-02 1.55E-01
142 singlet -101.651239 7.11 57326 174.444 4.96E-03 1.17E-01 1.06E-01 -5.83E-02 1.68E-01
143 singlet -101.650744 7.12 57434 174.114 2.17E-02 -6.73E-02 3.14E-01 1.44E-01 3.52E-01
144 singlet -101.650460 7.13 57496 173.926 3.11E-02 2.48E-01 -3.14E-01 1.33E-01 4.22E-01
145 singlet -101.649715 7.15 57660 173.432 6.71E-03 1.31E-01 8.92E-02 -1.13E-01 1.95E-01
146 singlet -101.649454 7.16 57717 173.260 3.26E-02 3.69E-01 2.21E-01 -2.55E-02 4.31E-01
147 singlet -101.648862 7.17 57847 172.871 7.49E-03 -6.68E-02 -1.58E-01 1.13E-01 2.06E-01
148 singlet -101.648204 7.19 57992 172.440 5.73E-02 -2.56E-01 -3.77E-01 3.42E-01 5.70E-01
149 singlet -101.647496 7.21 58147 171.980 6.46E-03 -1.23E-01 1.36E-01 -5.14E-02 1.91E-01
150 singlet -101.646558 7.23 58353 171.373 7.71E-03 -1.47E-01 -1.22E-01 -8.32E-02 2.08E-01
151 singlet -101.646304 7.24 58409 171.209 5.29E-03 -1.79E-02 1.59E-01 6.29E-02 1.72E-01
152 singlet -101.646232 7.24 58424 171.163 4.70E-03 8.52E-02 1.32E-01 4.17E-02 1.62E-01
153 singlet -101.645437 7.27 58599 170.653 9.56E-03 3.81E-03 -2.64E-02 2.30E-01 2.31E-01
154 singlet -101.645064 7.28 58681 170.415 5.88E-03 7.11E-02 1.44E-01 -8.38E-02 1.81E-01
155 singlet -101.644898 7.28 58717 170.309 2.24E-03 7.16E-02 -8.10E-02 2.95E-02 1.12E-01
156 singlet -101.644573 7.29 58788 170.103 1.31E-02 -3.07E-03 -2.23E-01 -1.54E-01 2.71E-01
157 singlet -101.644233 7.30 58863 169.887 7.71E-03 5.40E-02 6.37E-02 -1.90E-01 2.07E-01
158 singlet -101.644157 7.30 58880 169.839 1.24E-02 1.15E-01 1.95E-01 -1.35E-01 2.64E-01
159 singlet -101.643550 7.32 59013 169.456 1.45E-02 1.36E-01 -2.47E-01 -3.04E-02 2.84E-01
160 singlet -101.643227 7.33 59084 169.252 1.27E-02 -2.65E-01 -2.40E-02 -2.88E-03 2.66E-01
161 singlet -101.643140 7.33 59103 169.198 6.09E-03 6.06E-02 -1.29E-01 1.15E-01 1.84E-01
162 singlet -101.642801 7.34 59177 168.985 7.60E-03 5.49E-02 1.31E-01 -1.48E-01 2.05E-01
163 singlet -101.642471 7.35 59250 168.779 2.63E-03 -1.04E-01 3.86E-02 -4.61E-02 1.20E-01
164 singlet -101.642101 7.36 59331 168.548 3.02E-02 3.05E-01 2.23E-01 -1.56E-01 4.09E-01
165 singlet -101.641845 7.36 59387 168.388 7.55E-03 2.02E-01 -2.27E-02 2.34E-02 2.04E-01
166 singlet -101.641697 7.37 59420 168.296 1.63E-02 1.40E-01 1.82E-01 1.93E-01 3.00E-01
167 singlet -101.641010 7.39 59570 167.870 4.20E-03 -7.54E-02 -5.38E-02 1.20E-01 1.52E-01
168 singlet -101.640633 7.40 59653 167.637 3.67E-03 -8.33E-02 2.86E-02 -1.11E-01 1.42E-01
169 singlet -101.640465 7.40 59690 167.534 1.06E-02 1.50E-01 -4.30E-02 1.85E-01 2.42E-01
170 singlet -101.640112 7.41 59768 167.316 5.38E-03 -3.65E-02 -1.96E-02 1.67E-01 1.72E-01
171 singlet -101.639767 7.42 59843 167.105 7.39E-03 -1.19E-01 -6.59E-02 -1.48E-01 2.01E-01
172 singlet -101.639354 7.43 59934 166.852 1.28E-03 -1.37E-02 -7.93E-02 2.35E-02 8.39E-02
173 singlet -101.639025 7.44 60006 166.651 8.48E-03 9.13E-02 1.82E-01 -7.08E-02 2.15E-01
174 singlet -101.638727 7.45 60072 166.470 2.00E-02 -9.09E-02 -3.17E-01 3.40E-02 3.31E-01
175 singlet -101.638456 7.46 60131 166.305 1.66E-03 -6.49E-04 8.99E-02 -3.23E-02 9.56E-02
176 singlet -101.638368 7.46 60150 166.252 1.28E-03 -5.57E-02 -6.24E-02 -4.98E-03 8.38E-02
177 singlet -101.637776 7.47 60280 165.894 4.03E-03 7.15E-02 -1.09E-01 7.00E-02 1.48E-01
178 singlet -101.637385 7.48 60366 165.657 2.76E-03 -1.38E-02 7.35E-02 -9.72E-02 1.22E-01
179 singlet -101.637294 7.49 60386 165.603 6.90E-03 -5.69E-02 -1.73E-01 6.57E-02 1.94E-01
180 singlet -101.637045 7.49 60441 165.453 1.45E-02 1.52E-01 1.77E-01 -1.55E-01 2.81E-01
181 singlet -101.636967 7.50 60458 165.406 2.39E-03 -2.64E-02 -1.07E-01 -2.74E-02 1.14E-01
182 singlet -101.636747 7.50 60506 165.274 5.16E-04 -1.00E-02 4.92E-02 1.67E-02 5.30E-02
183 singlet -101.636485 7.51 60564 165.117 6.93E-03 1.15E-01 8.84E-02 1.28E-01 1.94E-01
184 singlet -101.636384 7.51 60586 165.057 4.51E-03 -1.50E-01 5.68E-03 -4.42E-02 1.56E-01
185 singlet -101.636283 7.51 60608 164.996 4.42E-03 9.50E-02 -5.89E-02 -1.07E-01 1.54E-01
186 singlet -101.636061 7.52 60657 164.864 2.30E-04 -1.13E-02 -2.92E-02 -1.62E-02 3.53E-02
187 singlet -101.635923 7.52 60687 164.782 1.97E-03 3.10E-02 9.61E-02 2.28E-02 1.03E-01
188 singlet -101.635071 7.55 60874 164.275 1.98E-02 2.72E-02 -2.96E-01 -1.36E-01 3.27E-01
189 singlet -101.634919 7.55 60907 164.186 7.33E-03 -1.59E-01 -1.19E-01 3.71E-03 1.99E-01
190 singlet -101.634711 7.56 60953 164.062 4.07E-02 2.31E-01 -2.94E-01 2.83E-01 4.69E-01
191 singlet -101.634343 7.57 61034 163.845 5.43E-03 8.91E-02 1.40E-01 4.07E-02 1.71E-01
192 singlet -101.634060 7.57 61096 163.679 9.63E-03 -1.76E-02 -2.25E-01 -2.56E-02 2.27E-01
193 singlet -101.633614 7.59 61194 163.417 1.18E-02 -1.59E-01 -1.12E-01 -1.59E-01 2.51E-01
194 singlet -101.633287 7.60 61265 163.226 8.36E-03 -3.55E-02 2.08E-01 8.38E-03 2.12E-01
195 singlet -101.633089 7.60 61309 163.110 1.00E-02 -1.13E-01 1.29E-01 -1.55E-01 2.32E-01
196 singlet -101.632844 7.61 61363 162.967 3.25E-03 1.17E-01 -5.07E-02 3.37E-02 1.32E-01
197 singlet -101.632628 7.61 61410 162.841 1.33E-02 1.98E-01 -1.47E-01 -1.00E-01 2.67E-01
198 singlet -101.632336 7.62 61474 162.671 8.71E-03 -1.67E-02 -1.90E-01 -1.00E-01 2.15E-01
199 singlet -101.632156 7.63 61514 162.567 8.40E-04 5.41E-02 -2.18E-02 -3.30E-02 6.70E-02
200 singlet -101.631933 7.63 61563 162.438 9.42E-03 -3.44E-02 -2.15E-01 5.09E-02 2.24E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.11Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 113a -1.1425 37.37
109a -6.7289 114a -0.9633 36.89
109a -6.7289 116a -0.6695 2.81
110a -6.7108 113a -1.1425 14.39
110a -6.7108 114a -0.9633 3.06
111a -6.6048 113a -1.1425 1.25

2 singlet∆E (eV): 4.11Osc. strength : 7.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 113a -1.1425 15.53
109a -6.7289 114a -0.9633 1.63
110a -6.7108 113a -1.1425 42.48
110a -6.7108 114a -0.9633 27.63
110a -6.7108 116a -0.6695 5.44
110a -6.7108 118a -0.5371 1.2

3 singlet∆E (eV): 4.29Osc. strength : 4.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -6.1718 113a -1.1425 95.01

4 singlet∆E (eV): 4.52Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -6.6048 113a -1.1425 1.12
112a -6.1718 114a -0.9633 81.54
112a -6.1718 116a -0.6695 11.65

5 singlet∆E (eV): 4.64Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -6.1718 115a -0.7534 86.16
112a -6.1718 116a -0.6695 4.86
112a -6.1718 117a -0.6288 1.32
112a -6.1718 118a -0.5371 1.51

6 singlet∆E (eV): 4.70Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -6.6048 117a -0.6288 2.12
112a -6.1718 114a -0.9633 12.15
112a -6.1718 115a -0.7534 5.8
112a -6.1718 116a -0.6695 67.89
112a -6.1718 118a -0.5371 6.35

7 singlet∆E (eV): 4.74Osc. strength : 9.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 116a -0.6695 1.11
111a -6.6048 114a -0.9633 1.01
112a -6.1718 115a -0.7534 1.9
112a -6.1718 117a -0.6288 85.12
112a -6.1718 118a -0.5371 3.43

8 singlet∆E (eV): 4.83Osc. strength : 2.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 113a -1.1425 1.89
110a -6.7108 113a -1.1425 1.68
111a -6.6048 113a -1.1425 85.59
111a -6.6048 114a -0.9633 2.83
111a -6.6048 116a -0.6695 1.14

9 singlet∆E (eV): 4.84Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -6.6048 114a -0.9633 1.93
112a -6.1718 116a -0.6695 6.83
112a -6.1718 117a -0.6288 4.33
112a -6.1718 118a -0.5371 79.83

10 singlet∆E (eV): 4.92Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.2267 117a -0.6288 1.16
110a -6.7108 114a -0.9633 1.16
111a -6.6048 113a -1.1425 3.1
111a -6.6048 114a -0.9633 76.47
111a -6.6048 116a -0.6695 6.62
112a -6.1718 118a -0.5371 1.25

11 singlet∆E (eV): 5.00Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.2267 116a -0.6695 1.45
109a -6.7289 116a -0.6695 3.58
110a -6.7108 115a -0.7534 3.35
110a -6.7108 116a -0.6695 5.95
110a -6.7108 117a -0.6288 3.33
111a -6.6048 115a -0.7534 38.43
111a -6.6048 116a -0.6695 4.3
111a -6.6048 117a -0.6288 26.66
112a -6.1718 116a -0.6695 1.15
112a -6.1718 118a -0.5371 1.66

12 singlet∆E (eV): 5.04Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 115a -0.7534 3.79
109a -6.7289 117a -0.6288 7.18
110a -6.7108 114a -0.9633 2.56
110a -6.7108 115a -0.7534 12.87
110a -6.7108 116a -0.6695 22.56
110a -6.7108 117a -0.6288 8.36
110a -6.7108 118a -0.5371 2.06
111a -6.6048 114a -0.9633 2.28
111a -6.6048 115a -0.7534 5.7
111a -6.6048 116a -0.6695 7.54

13 singlet∆E (eV): 5.07Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 114a -0.9633 1.97
105a -7.5155 115a -0.7534 2.64
105a -7.5155 116a -0.6695 2.66
105a -7.5155 118a -0.5371 3.56
107a -7.2267 115a -0.7534 2.35
108a -7.0074 113a -1.1425 19.33
108a -7.0074 114a -0.9633 2.8
108a -7.0074 115a -0.7534 12.67
108a -7.0074 117a -0.6288 3.63
108a -7.0074 118a -0.5371 2.06

14 singlet∆E (eV): 5.08Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 114a -0.9633 1.55
105a -7.5155 115a -0.7534 2.37
105a -7.5155 116a -0.6695 1.65
105a -7.5155 118a -0.5371 2.65
108a -7.0074 113a -1.1425 8.85
108a -7.0074 114a -0.9633 1.27
108a -7.0074 115a -0.7534 6.3
108a -7.0074 117a -0.6288 1.8
108a -7.0074 118a -0.5371 1.59
109a -6.7289 114a -0.9633 2.25

15 singlet∆E (eV): 5.12Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 113a -1.1425 2.02
109a -6.7289 114a -0.9633 7.82
109a -6.7289 115a -0.7534 4.31
109a -6.7289 116a -0.6695 12.45
109a -6.7289 117a -0.6288 22.54
109a -6.7289 118a -0.5371 8.72
110a -6.7108 114a -0.9633 2.43
110a -6.7108 116a -0.6695 6.64
110a -6.7108 117a -0.6288 4.29
110a -6.7108 118a -0.5371 2.83

16 singlet∆E (eV): 5.15Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 115a -0.7534 2.1
106a -7.3605 117a -0.6288 1.08
108a -7.0074 113a -1.1425 6.05
110a -6.7108 117a -0.6288 1.95
111a -6.6048 115a -0.7534 32.28
111a -6.6048 116a -0.6695 13.27
111a -6.6048 117a -0.6288 34.56

17 singlet∆E (eV): 5.20Osc. strength : 7.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 115a -0.7534 1.09
105a -7.5155 118a -0.5371 1.4
108a -7.0074 113a -1.1425 21.02
108a -7.0074 114a -0.9633 1.91
108a -7.0074 115a -0.7534 9.15
108a -7.0074 116a -0.6695 1.09
108a -7.0074 117a -0.6288 3.05
108a -7.0074 118a -0.5371 1.12
109a -6.7289 113a -1.1425 2.62
109a -6.7289 114a -0.9633 5.11

18 singlet∆E (eV): 5.23Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 114a -0.9633 1.79
111a -6.6048 120a 0.0484 3.82
112a -6.1718 119a -0.1452 86.03

19 singlet∆E (eV): 5.23Osc. strength : 9.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 113a -1.1425 37.39
109a -6.7289 114a -0.9633 31.28
109a -6.7289 115a -0.7534 3.02
109a -6.7289 116a -0.6695 2.21
109a -6.7289 117a -0.6288 5.14
109a -6.7289 118a -0.5371 1.22
110a -6.7108 113a -1.1425 4.34
110a -6.7108 114a -0.9633 9.42
112a -6.1718 119a -0.1452 1.81

20 singlet∆E (eV): 5.25Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0074 113a -1.1425 31.72
108a -7.0074 114a -0.9633 1.81
108a -7.0074 115a -0.7534 4.95
108a -7.0074 117a -0.6288 1.39
109a -6.7289 114a -0.9633 6.93
110a -6.7108 113a -1.1425 8.81
110a -6.7108 114a -0.9633 22.08
110a -6.7108 115a -0.7534 2.1
111a -6.6048 118a -0.5371 8.65
112a -6.1718 119a -0.1452 1.08

21 singlet∆E (eV): 5.30Osc. strength : 5.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 114a -0.9633 1.14
106a -7.3605 118a -0.5371 1.81
107a -7.2267 113a -1.1425 2.74
108a -7.0074 113a -1.1425 5.13
108a -7.0074 114a -0.9633 4.99
108a -7.0074 115a -0.7534 1.57
110a -6.7108 114a -0.9633 2.24
110a -6.7108 118a -0.5371 1.46
111a -6.6048 116a -0.6695 8.9
111a -6.6048 117a -0.6288 4.36

22 singlet∆E (eV): 5.40Osc. strength : 1.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 114a -0.9633 6.75
106a -7.3605 116a -0.6695 1.01
107a -7.2267 113a -1.1425 51.21
108a -7.0074 114a -0.9633 17.49
108a -7.0074 118a -0.5371 1.1
111a -6.6048 118a -0.5371 5.27
111a -6.6048 119a -0.1452 1.43
112a -6.1718 120a 0.0484 4.74

23 singlet∆E (eV): 5.40Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 114a -0.9633 1.3
107a -7.2267 113a -1.1425 17.99
108a -7.0074 114a -0.9633 39.89
108a -7.0074 116a -0.6695 12
108a -7.0074 117a -0.6288 7.27
108a -7.0074 118a -0.5371 6.65
110a -6.7108 115a -0.7534 1.98
112a -6.1718 120a 0.0484 2.65

24 singlet∆E (eV): 5.42Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0074 114a -0.9633 4.68
111a -6.6048 118a -0.5371 2.99
111a -6.6048 119a -0.1452 18.09
112a -6.1718 120a 0.0484 62.16

25 singlet∆E (eV): 5.42Osc. strength : 5.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 115a -0.7534 1.22
103a -8.3849 116a -0.6695 2.11
103a -8.3849 117a -0.6288 1.36
107a -7.2267 113a -1.1425 7.08
107a -7.2267 114a -0.9633 1.1
108a -7.0074 113a -1.1425 1.01
108a -7.0074 114a -0.9633 13.2
108a -7.0074 115a -0.7534 15.79
108a -7.0074 116a -0.6695 20.65
108a -7.0074 117a -0.6288 25.23

26 singlet∆E (eV): 5.48Osc. strength : 9.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 113a -1.1425 7.5
107a -7.2267 114a -0.9633 2.44
108a -7.0074 114a -0.9633 1.78
108a -7.0074 117a -0.6288 3.19
109a -6.7289 116a -0.6695 7.67
110a -6.7108 115a -0.7534 46.83
110a -6.7108 116a -0.6695 21.05
110a -6.7108 119a -0.1452 1.06

27 singlet∆E (eV): 5.49Osc. strength : 8.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 113a -1.1425 44.36
107a -7.2267 114a -0.9633 19.31
108a -7.0074 114a -0.9633 1.25
109a -6.7289 115a -0.7534 13.98
110a -6.7108 115a -0.7534 2.21
110a -6.7108 116a -0.6695 6.41

28 singlet∆E (eV): 5.50Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 113a -1.1425 8.1
107a -7.2267 114a -0.9633 3.29
109a -6.7289 115a -0.7534 61.05
109a -6.7289 116a -0.6695 3.84
110a -6.7108 115a -0.7534 9.65
110a -6.7108 116a -0.6695 3.64
110a -6.7108 117a -0.6288 4.25

29 singlet∆E (eV): 5.54Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0074 114a -0.9633 2.38
108a -7.0074 115a -0.7534 1.63
108a -7.0074 116a -0.6695 10.18
108a -7.0074 118a -0.5371 3.17
109a -6.7289 115a -0.7534 5.78
109a -6.7289 116a -0.6695 5
109a -6.7289 117a -0.6288 7.99
110a -6.7108 115a -0.7534 6.36
110a -6.7108 116a -0.6695 3.11
110a -6.7108 117a -0.6288 48.28

30 singlet∆E (eV): 5.57Osc. strength : 9.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 115a -0.7534 3.32
109a -6.7289 116a -0.6695 45.38
109a -6.7289 117a -0.6288 36.64
110a -6.7108 116a -0.6695 7.82
110a -6.7108 117a -0.6288 2.42

31 singlet∆E (eV): 5.61Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0074 115a -0.7534 1.11
108a -7.0074 116a -0.6695 9.69
108a -7.0074 117a -0.6288 18.89
108a -7.0074 118a -0.5371 3.8
109a -6.7289 120a 0.0484 1.97
110a -6.7108 116a -0.6695 2.38
110a -6.7108 117a -0.6288 3.34
110a -6.7108 118a -0.5371 39.26
110a -6.7108 119a -0.1452 5.56
110a -6.7108 120a 0.0484 1.37

32 singlet∆E (eV): 5.63Osc. strength : 4.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0074 116a -0.6695 2.29
108a -7.0074 117a -0.6288 2.51
109a -6.7289 116a -0.6695 2.69
109a -6.7289 117a -0.6288 4.33
109a -6.7289 118a -0.5371 29.89
109a -6.7289 119a -0.1452 23.99
109a -6.7289 120a 0.0484 11.91
109a -6.7289 121a 0.2186 4.27
110a -6.7108 118a -0.5371 1.84
110a -6.7108 119a -0.1452 2.54

33 singlet∆E (eV): 5.65Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 113a -1.1425 2.77
106a -7.3605 113a -1.1425 17.41
106a -7.3605 114a -0.9633 6.63
107a -7.2267 113a -1.1425 3.72
107a -7.2267 114a -0.9633 41.73
107a -7.2267 115a -0.7534 1.63
107a -7.2267 116a -0.6695 2.45
108a -7.0074 116a -0.6695 4.11
108a -7.0074 117a -0.6288 3.7
109a -6.7289 119a -0.1452 1

34 singlet∆E (eV): 5.66Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 113a -1.1425 6.33
107a -7.2267 114a -0.9633 9.58
108a -7.0074 115a -0.7534 4.25
108a -7.0074 116a -0.6695 11.43
108a -7.0074 117a -0.6288 8.49
108a -7.0074 118a -0.5371 1.96
109a -6.7289 118a -0.5371 3.89
109a -6.7289 119a -0.1452 3.93
110a -6.7108 115a -0.7534 1.39
110a -6.7108 116a -0.6695 2.28

35 singlet∆E (eV): 5.67Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 113a -1.1425 2.12
106a -7.3605 113a -1.1425 1.5
107a -7.2267 114a -0.9633 2.88
107a -7.2267 115a -0.7534 1.01
108a -7.0074 115a -0.7534 1.46
108a -7.0074 116a -0.6695 4.86
109a -6.7289 118a -0.5371 2.26
109a -6.7289 119a -0.1452 1.73
109a -6.7289 120a 0.0484 3.7
109a -6.7289 122a 0.3064 1.07

36 singlet∆E (eV): 5.69Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 113a -1.1425 9.61
106a -7.3605 114a -0.9633 11.86
107a -7.2267 113a -1.1425 2.46
107a -7.2267 120a 0.0484 1.23
108a -7.0074 118a -0.5371 1.65
110a -6.7108 118a -0.5371 5.1
111a -6.6048 119a -0.1452 13.26
112a -6.1718 120a 0.0484 9.85
112a -6.1718 121a 0.2186 11.84
112a -6.1718 122a 0.3064 23.03

37 singlet∆E (eV): 5.71Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 116a -0.6695 2.61
109a -6.7289 117a -0.6288 6.39
109a -6.7289 118a -0.5371 41.79
109a -6.7289 119a -0.1452 19.62
109a -6.7289 120a 0.0484 7.93
109a -6.7289 121a 0.2186 2.61
110a -6.7108 117a -0.6288 1.39
110a -6.7108 118a -0.5371 1.66
110a -6.7108 119a -0.1452 1.52
110a -6.7108 120a 0.0484 2.66

38 singlet∆E (eV): 5.72Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 113a -1.1425 23.34
106a -7.3605 113a -1.1425 1.44
106a -7.3605 114a -0.9633 22.22
107a -7.2267 113a -1.1425 3.2
107a -7.2267 114a -0.9633 8.35
108a -7.0074 118a -0.5371 1.63
109a -6.7289 118a -0.5371 1.96
110a -6.7108 118a -0.5371 2.88
111a -6.6048 119a -0.1452 5.37
112a -6.1718 120a 0.0484 3.92

39 singlet∆E (eV): 5.74Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 113a -1.1425 52.46
106a -7.3605 114a -0.9633 32.81
107a -7.2267 113a -1.1425 1.98
107a -7.2267 115a -0.7534 2.07
112a -6.1718 121a 0.2186 1.07

40 singlet∆E (eV): 5.79Osc. strength : 9.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 113a -1.1425 1.08
105a -7.5155 115a -0.7534 3.44
106a -7.3605 114a -0.9633 2
106a -7.3605 115a -0.7534 7.24
106a -7.3605 117a -0.6288 6.49
107a -7.2267 115a -0.7534 12.16
107a -7.2267 116a -0.6695 20.52
107a -7.2267 117a -0.6288 1.31
107a -7.2267 118a -0.5371 1.66
108a -7.0074 115a -0.7534 4.8

41 singlet∆E (eV): 5.81Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 114a -0.9633 3.67
107a -7.2267 119a -0.1452 3.52
111a -6.6048 120a 0.0484 10.27
111a -6.6048 122a 0.3064 1.2
112a -6.1718 119a -0.1452 2.76
112a -6.1718 121a 0.2186 29.06
112a -6.1718 122a 0.3064 26.52
112a -6.1718 123a 0.3936 9.8
112a -6.1718 125a 0.6772 3.23
112a -6.1718 126a 0.7487 1.54

42 singlet∆E (eV): 5.82Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 113a -1.1425 1.03
105a -7.5155 114a -0.9633 1.01
105a -7.5155 115a -0.7534 1.83
106a -7.3605 115a -0.7534 1.56
106a -7.3605 116a -0.6695 1.12
106a -7.3605 117a -0.6288 4.08
107a -7.2267 115a -0.7534 5.44
107a -7.2267 116a -0.6695 12.42
107a -7.2267 118a -0.5371 2.06
108a -7.0074 115a -0.7534 3.54

43 singlet∆E (eV): 5.83Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 113a -1.1425 1.23
106a -7.3605 115a -0.7534 1.25
106a -7.3605 116a -0.6695 1.01
106a -7.3605 117a -0.6288 4.34
107a -7.2267 115a -0.7534 4.36
107a -7.2267 116a -0.6695 17.87
107a -7.2267 118a -0.5371 1.5
108a -7.0074 115a -0.7534 1.83
108a -7.0074 116a -0.6695 1.88
108a -7.0074 118a -0.5371 3.12

44 singlet∆E (eV): 5.87Osc. strength : 8.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 2.72
102a -8.4657 114a -0.9633 1.44
105a -7.5155 115a -0.7534 1.08
105a -7.5155 117a -0.6288 3.53
106a -7.3605 114a -0.9633 1.96
106a -7.3605 115a -0.7534 1.34
107a -7.2267 115a -0.7534 34.69
107a -7.2267 116a -0.6695 1.66
107a -7.2267 117a -0.6288 26.76
108a -7.0074 116a -0.6695 2.12

45 singlet∆E (eV): 5.89Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0074 120a 0.0484 1.23
110a -6.7108 119a -0.1452 1.06
111a -6.6048 119a -0.1452 20.98
111a -6.6048 120a 0.0484 5.59
112a -6.1718 120a 0.0484 3.73
112a -6.1718 122a 0.3064 18.99
112a -6.1718 123a 0.3936 35.23
112a -6.1718 124a 0.6237 1.25
112a -6.1718 127a 0.7833 1.29

46 singlet∆E (eV): 5.90Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 113a -1.1425 7.62
104a -8.3288 115a -0.7534 2.44
104a -8.3288 116a -0.6695 8.87
104a -8.3288 117a -0.6288 15.34
104a -8.3288 118a -0.5371 6.49
105a -7.5155 114a -0.9633 1.23
106a -7.3605 115a -0.7534 23.57
106a -7.3605 117a -0.6288 7.99
107a -7.2267 115a -0.7534 1.36
107a -7.2267 116a -0.6695 6.95

47 singlet∆E (eV): 5.93Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 116a -0.6695 1.11
104a -8.3288 117a -0.6288 1.71
105a -7.5155 114a -0.9633 26.49
105a -7.5155 115a -0.7534 1.67
105a -7.5155 118a -0.5371 1.53
106a -7.3605 115a -0.7534 2.94
106a -7.3605 116a -0.6695 2.81
107a -7.2267 115a -0.7534 3.33
107a -7.2267 117a -0.6288 1.65
107a -7.2267 118a -0.5371 1.67

48 singlet∆E (eV): 5.93Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 113a -1.1425 1.3
104a -8.3288 116a -0.6695 2.16
104a -8.3288 117a -0.6288 3.61
104a -8.3288 118a -0.5371 1.65
105a -7.5155 114a -0.9633 32.32
105a -7.5155 115a -0.7534 5.29
105a -7.5155 118a -0.5371 1.8
106a -7.3605 115a -0.7534 7.15
106a -7.3605 117a -0.6288 1.1
107a -7.2267 115a -0.7534 7.32

49 singlet∆E (eV): 5.94Osc. strength : 6.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 2.48
102a -8.4657 114a -0.9633 1.48
104a -8.3288 113a -1.1425 2.84
104a -8.3288 116a -0.6695 2.12
104a -8.3288 117a -0.6288 3.07
104a -8.3288 118a -0.5371 1.5
106a -7.3605 115a -0.7534 24.08
106a -7.3605 116a -0.6695 18.84
107a -7.2267 116a -0.6695 7.49
107a -7.2267 119a -0.1452 1.2

50 singlet∆E (eV): 5.95Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 114a -0.9633 20.85
105a -7.5155 115a -0.7534 10.04
105a -7.5155 118a -0.5371 1.39
106a -7.3605 116a -0.6695 1.33
106a -7.3605 117a -0.6288 2.28
107a -7.2267 115a -0.7534 14.07
107a -7.2267 116a -0.6695 4.54
107a -7.2267 117a -0.6288 25.33
107a -7.2267 118a -0.5371 2.31
108a -7.0074 115a -0.7534 1.8

51 singlet∆E (eV): 5.99Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 1.54
105a -7.5155 115a -0.7534 1.35
105a -7.5155 116a -0.6695 1.16
106a -7.3605 115a -0.7534 17.91
106a -7.3605 116a -0.6695 47.38
106a -7.3605 117a -0.6288 11.7
107a -7.2267 116a -0.6695 1.7
107a -7.2267 117a -0.6288 2.27
111a -6.6048 115a -0.7534 1.03
111a -6.6048 116a -0.6695 1.04

52 singlet∆E (eV): 6.00Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 115a -0.7534 3.66
103a -8.3849 116a -0.6695 6.38
103a -8.3849 117a -0.6288 3.38
105a -7.5155 114a -0.9633 1.52
105a -7.5155 115a -0.7534 7.94
105a -7.5155 116a -0.6695 15.54
105a -7.5155 117a -0.6288 8.2
106a -7.3605 115a -0.7534 1.22
107a -7.2267 116a -0.6695 1.86
107a -7.2267 117a -0.6288 5.91

53 singlet∆E (eV): 6.00Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 115a -0.7534 2.24
103a -8.3849 116a -0.6695 3
103a -8.3849 117a -0.6288 2.17
105a -7.5155 116a -0.6695 8.97
105a -7.5155 117a -0.6288 7.01
105a -7.5155 118a -0.5371 1.18
107a -7.2267 116a -0.6695 1.95
107a -7.2267 117a -0.6288 2.3
107a -7.2267 118a -0.5371 2.26
108a -7.0074 116a -0.6695 2.89

54 singlet∆E (eV): 6.03Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 113a -1.1425 2.83
104a -8.3288 116a -0.6695 3.41
104a -8.3288 117a -0.6288 5.28
104a -8.3288 118a -0.5371 1.88
105a -7.5155 118a -0.5371 1.27
106a -7.3605 115a -0.7534 1.27
106a -7.3605 116a -0.6695 8.52
106a -7.3605 117a -0.6288 45.12
107a -7.2267 116a -0.6695 7.21
107a -7.2267 117a -0.6288 11.19

55 singlet∆E (eV): 6.07Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 116a -0.6695 1.1
105a -7.5155 118a -0.5371 1.68
106a -7.3605 116a -0.6695 1.54
106a -7.3605 117a -0.6288 1.34
106a -7.3605 120a 0.0484 1.16
107a -7.2267 118a -0.5371 25.08
107a -7.2267 119a -0.1452 1
108a -7.0074 119a -0.1452 1.3
108a -7.0074 120a 0.0484 5.84
108a -7.0074 122a 0.3064 2.87

56 singlet∆E (eV): 6.08Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 113a -1.1425 1.12
105a -7.5155 116a -0.6695 1.04
106a -7.3605 117a -0.6288 3.49
107a -7.2267 116a -0.6695 1.19
107a -7.2267 118a -0.5371 46.93
111a -6.6048 120a 0.0484 2.86
111a -6.6048 121a 0.2186 5.29
111a -6.6048 122a 0.3064 4.99
111a -6.6048 123a 0.3936 1.58
112a -6.1718 124a 0.6237 11.89

57 singlet∆E (eV): 6.13Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 118a -0.5371 1.12
108a -7.0074 119a -0.1452 55.68
108a -7.0074 121a 0.2186 11.32
108a -7.0074 122a 0.3064 2.29
110a -6.7108 119a -0.1452 5.66
110a -6.7108 120a 0.0484 2.29
110a -6.7108 122a 0.3064 1.07
111a -6.6048 121a 0.2186 1.38
111a -6.6048 122a 0.3064 2.37
112a -6.1718 124a 0.6237 2.73

58 singlet∆E (eV): 6.14Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 1.19
102a -8.4657 114a -0.9633 1.03
105a -7.5155 117a -0.6288 1.75
106a -7.3605 118a -0.5371 74.77
106a -7.3605 119a -0.1452 1.89
107a -7.2267 120a 0.0484 1.47
108a -7.0074 119a -0.1452 1.73
111a -6.6048 118a -0.5371 2.76
112a -6.1718 125a 0.6772 1.22
112a -6.1718 126a 0.7487 1.08

59 singlet∆E (eV): 6.16Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 113a -1.1425 1.64
103a -8.3849 116a -0.6695 2.31
104a -8.3288 113a -1.1425 3.82
104a -8.3288 114a -0.9633 4.78
104a -8.3288 117a -0.6288 1.67
105a -7.5155 115a -0.7534 7.34
105a -7.5155 116a -0.6695 15.17
105a -7.5155 117a -0.6288 39.21
105a -7.5155 118a -0.5371 12.36

60 singlet∆E (eV): 6.18Osc. strength : 6.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 113a -1.1425 12.81
104a -8.3288 114a -0.9633 9.82
104a -8.3288 117a -0.6288 2.2
104a -8.3288 118a -0.5371 1.47
105a -7.5155 117a -0.6288 4.47
106a -7.3605 118a -0.5371 6.19
106a -7.3605 119a -0.1452 6.42
107a -7.2267 120a 0.0484 2.97
111a -6.6048 121a 0.2186 9.33
111a -6.6048 122a 0.3064 2.14

61 singlet∆E (eV): 6.18Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 1.27
102a -8.4657 113a -1.1425 1.55
102a -8.4657 114a -0.9633 1.09
103a -8.3849 114a -0.9633 1.4
103a -8.3849 116a -0.6695 1.55
103a -8.3849 117a -0.6288 1.03
104a -8.3288 113a -1.1425 22.36
104a -8.3288 114a -0.9633 17.31
104a -8.3288 117a -0.6288 3.75
104a -8.3288 118a -0.5371 2.38

62 singlet∆E (eV): 6.18Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 116a -0.6695 1.45
103a -8.3849 113a -1.1425 9.36
103a -8.3849 115a -0.7534 7.4
103a -8.3849 116a -0.6695 15.62
103a -8.3849 117a -0.6288 6.46
104a -8.3288 113a -1.1425 1.83
104a -8.3288 114a -0.9633 2.22
105a -7.5155 114a -0.9633 1.54
105a -7.5155 115a -0.7534 2.61
105a -7.5155 116a -0.6695 34.28

63 singlet∆E (eV): 6.21Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 120a 0.0484 2.37
107a -7.2267 119a -0.1452 6.22
109a -6.7289 119a -0.1452 1.14
111a -6.6048 120a 0.0484 6.82
111a -6.6048 122a 0.3064 1.26
111a -6.6048 123a 0.3936 7.03
111a -6.6048 124a 0.6237 1.94
112a -6.1718 121a 0.2186 1.98
112a -6.1718 122a 0.3064 1.88
112a -6.1718 124a 0.6237 13.26

64 singlet∆E (eV): 6.24Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0074 119a -0.1452 1.35
109a -6.7289 119a -0.1452 18.22
109a -6.7289 120a 0.0484 37.69
109a -6.7289 121a 0.2186 1.43
109a -6.7289 122a 0.3064 1.05
109a -6.7289 124a 0.6237 1.41
110a -6.7108 119a -0.1452 16.42
110a -6.7108 125a 0.6772 1.96
111a -6.6048 121a 0.2186 1.08
112a -6.1718 125a 0.6772 4.79

65 singlet∆E (eV): 6.24Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0074 119a -0.1452 4.63
108a -7.0074 121a 0.2186 2.13
109a -6.7289 119a -0.1452 20.22
109a -6.7289 125a 0.6772 2.06
110a -6.7108 119a -0.1452 11.44
110a -6.7108 120a 0.0484 37.29
110a -6.7108 122a 0.3064 2
110a -6.7108 125a 0.6772 2.02
110a -6.7108 128a 0.8986 1.21
111a -6.6048 121a 0.2186 1.35

66 singlet∆E (eV): 6.25Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 113a -1.1425 3.53
103a -8.3849 114a -0.9633 1.42
109a -6.7289 120a 0.0484 1.15
110a -6.7108 119a -0.1452 1.73
110a -6.7108 120a 0.0484 2.82
111a -6.6048 122a 0.3064 8.08
111a -6.6048 123a 0.3936 5.07
111a -6.6048 125a 0.6772 1.06
111a -6.6048 126a 0.7487 1.6
111a -6.6048 128a 0.8986 4.73

67 singlet∆E (eV): 6.27Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 113a -1.1425 1.25
106a -7.3605 120a 0.0484 1.7
107a -7.2267 119a -0.1452 5.79
108a -7.0074 119a -0.1452 1.9
108a -7.0074 121a 0.2186 1.11
110a -6.7108 120a 0.0484 1.75
111a -6.6048 121a 0.2186 8.38
111a -6.6048 122a 0.3064 6.95
111a -6.6048 123a 0.3936 2.51
111a -6.6048 125a 0.6772 3.15

68 singlet∆E (eV): 6.29Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 113a -1.1425 3.4
102a -8.4657 114a -0.9633 1.62
103a -8.3849 113a -1.1425 43.95
103a -8.3849 114a -0.9633 18.51
103a -8.3849 115a -0.7534 3.09
103a -8.3849 116a -0.6695 3.02
103a -8.3849 117a -0.6288 4.44
111a -6.6048 123a 0.3936 1.24
112a -6.1718 127a 0.7833 2.06
112a -6.1718 128a 0.8986 2.66

69 singlet∆E (eV): 6.32Osc. strength : 8.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 113a -1.1425 1.21
106a -7.3605 119a -0.1452 4.96
106a -7.3605 120a 0.0484 1.25
107a -7.2267 119a -0.1452 2.7
107a -7.2267 120a 0.0484 1.71
108a -7.0074 119a -0.1452 1.23
108a -7.0074 122a 0.3064 1.16
110a -6.7108 120a 0.0484 6.92
110a -6.7108 121a 0.2186 4.82
110a -6.7108 122a 0.3064 8.22

70 singlet∆E (eV): 6.32Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 119a -0.1452 1.73
107a -7.2267 119a -0.1452 4.14
108a -7.0074 119a -0.1452 1.16
108a -7.0074 120a 0.0484 1.25
109a -6.7289 120a 0.0484 1.51
109a -6.7289 122a 0.3064 1.33
109a -6.7289 125a 0.6772 1.35
110a -6.7108 120a 0.0484 5.47
110a -6.7108 121a 0.2186 2.67
110a -6.7108 122a 0.3064 12.45

71 singlet∆E (eV): 6.34Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 120a 0.0484 4.6
109a -6.7289 121a 0.2186 2.55
109a -6.7289 122a 0.3064 4.03
109a -6.7289 128a 0.8986 2.53
110a -6.7108 120a 0.0484 1.7
110a -6.7108 122a 0.3064 5.29
110a -6.7108 125a 0.6772 3.38
110a -6.7108 128a 0.8986 3.08
110a -6.7108 129a 1.0001 1.06
111a -6.6048 121a 0.2186 7.25

72 singlet∆E (eV): 6.35Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 119a -0.1452 14.36
106a -7.3605 120a 0.0484 1.04
107a -7.2267 119a -0.1452 8.97
107a -7.2267 120a 0.0484 10.69
109a -6.7289 120a 0.0484 2.11
109a -6.7289 121a 0.2186 6.55
109a -6.7289 122a 0.3064 2.36
109a -6.7289 123a 0.3936 1.06
109a -6.7289 124a 0.6237 2.63
109a -6.7289 125a 0.6772 3.35

73 singlet∆E (eV): 6.35Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 119a -0.1452 3.73
107a -7.2267 119a -0.1452 4.97
107a -7.2267 120a 0.0484 2.36
108a -7.0074 119a -0.1452 1.05
109a -6.7289 120a 0.0484 7.8
109a -6.7289 121a 0.2186 7.77
109a -6.7289 122a 0.3064 4.61
109a -6.7289 123a 0.3936 1.1
109a -6.7289 124a 0.6237 3.69
109a -6.7289 125a 0.6772 3.3

74 singlet∆E (eV): 6.36Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 119a -0.1452 5.14
107a -7.2267 120a 0.0484 1.53
109a -6.7289 120a 0.0484 1.27
109a -6.7289 121a 0.2186 2.29
109a -6.7289 129a 1.0001 2.14
110a -6.7108 122a 0.3064 1.55
110a -6.7108 128a 0.8986 3.51
111a -6.6048 120a 0.0484 3.3
111a -6.6048 122a 0.3064 1
112a -6.1718 122a 0.3064 1.81

75 singlet∆E (eV): 6.39Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 119a -0.1452 1.72
106a -7.3605 120a 0.0484 1.69
107a -7.2267 119a -0.1452 22.13
107a -7.2267 120a 0.0484 1.01
109a -6.7289 120a 0.0484 2.07
110a -6.7108 121a 0.2186 1.98
111a -6.6048 122a 0.3064 17.15
111a -6.6048 123a 0.3936 24.21
111a -6.6048 127a 0.7833 2.12
112a -6.1718 126a 0.7487 4.45

76 singlet∆E (eV): 6.41Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 115a -0.7534 1.73
105a -7.5155 120a 0.0484 7.18
105a -7.5155 121a 0.2186 1.94
105a -7.5155 122a 0.3064 2.63
105a -7.5155 123a 0.3936 3.11
106a -7.3605 119a -0.1452 7.3
106a -7.3605 120a 0.0484 1.55
107a -7.2267 119a -0.1452 6.66
107a -7.2267 122a 0.3064 2.2
108a -7.0074 118a -0.5371 1.13

77 singlet∆E (eV): 6.41Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 120a 0.0484 1.24
108a -7.0074 119a -0.1452 1.41
108a -7.0074 121a 0.2186 1.25
109a -6.7289 121a 0.2186 4.29
109a -6.7289 128a 0.8986 1.23
110a -6.7108 121a 0.2186 33.45
110a -6.7108 123a 0.3936 4.32
110a -6.7108 124a 0.6237 3.98
110a -6.7108 125a 0.6772 3.17
110a -6.7108 127a 0.7833 1.17

78 singlet∆E (eV): 6.42Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 113a -1.1425 5.07
105a -7.5155 115a -0.7534 2.64
105a -7.5155 117a -0.6288 1.07
105a -7.5155 118a -0.5371 3.39
105a -7.5155 120a 0.0484 12.03
105a -7.5155 121a 0.2186 2.66
105a -7.5155 122a 0.3064 5.97
105a -7.5155 123a 0.3936 6.05
107a -7.2267 119a -0.1452 1.83
107a -7.2267 120a 0.0484 4.2

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 114a -0.9633 4.18
102a -8.4657 113a -1.1425 26.19
103a -8.3849 113a -1.1425 2.57
105a -7.5155 118a -0.5371 1.97
109a -6.7289 121a 0.2186 5.61
109a -6.7289 122a 0.3064 3.23
109a -6.7289 123a 0.3936 1.85
109a -6.7289 126a 0.7487 1.47
109a -6.7289 127a 0.7833 1.87
109a -6.7289 128a 0.8986 8.82

80 singlet∆E (eV): 6.45Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 113a -1.1425 1.57
105a -7.5155 118a -0.5371 9.3
108a -7.0074 115a -0.7534 1.73
108a -7.0074 121a 0.2186 1.32
108a -7.0074 122a 0.3064 1.07
109a -6.7289 119a -0.1452 1.21
109a -6.7289 121a 0.2186 5.59
109a -6.7289 122a 0.3064 1.82
109a -6.7289 123a 0.3936 5.95
109a -6.7289 126a 0.7487 1.86

81 singlet∆E (eV): 6.46Osc. strength : 7.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 2.63
101a -8.5551 114a -0.9633 1.65
102a -8.4657 113a -1.1425 11.68
103a -8.3849 115a -0.7534 2.7
105a -7.5155 115a -0.7534 2.08
105a -7.5155 116a -0.6695 1.07
105a -7.5155 117a -0.6288 3.28
105a -7.5155 118a -0.5371 9.88
108a -7.0074 115a -0.7534 2.07
109a -6.7289 121a 0.2186 5.25

82 singlet∆E (eV): 6.47Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 114a -0.9633 1.63
102a -8.4657 113a -1.1425 12
103a -8.3849 113a -1.1425 1.01
108a -7.0074 119a -0.1452 5.14
108a -7.0074 121a 0.2186 3.66
109a -6.7289 122a 0.3064 5.53
109a -6.7289 123a 0.3936 1.25
109a -6.7289 128a 0.8986 1.58
110a -6.7108 119a -0.1452 2.09
110a -6.7108 121a 0.2186 6.48

83 singlet∆E (eV): 6.49Osc. strength : 7.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 115a -0.7534 3.09
105a -7.5155 117a -0.6288 3.29
105a -7.5155 118a -0.5371 3.41
108a -7.0074 118a -0.5371 1.01
108a -7.0074 121a 0.2186 2.73
109a -6.7289 120a 0.0484 2.38
109a -6.7289 121a 0.2186 17.58
109a -6.7289 122a 0.3064 4.7
109a -6.7289 123a 0.3936 17.35
109a -6.7289 125a 0.6772 3.08

84 singlet∆E (eV): 6.49Osc. strength : 2.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 115a -0.7534 9.02
105a -7.5155 117a -0.6288 4.5
105a -7.5155 120a 0.0484 4.02
105a -7.5155 123a 0.3936 1.61
107a -7.2267 120a 0.0484 1.01
108a -7.0074 118a -0.5371 3.59
108a -7.0074 119a -0.1452 1.74
108a -7.0074 121a 0.2186 12.77
108a -7.0074 122a 0.3064 1.64
109a -6.7289 121a 0.2186 4.74

85 singlet∆E (eV): 6.50Osc. strength : 3.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 115a -0.7534 10.63
105a -7.5155 117a -0.6288 5.9
105a -7.5155 120a 0.0484 1.33
108a -7.0074 116a -0.6695 1.01
108a -7.0074 118a -0.5371 3.63
108a -7.0074 119a -0.1452 7.19
108a -7.0074 121a 0.2186 26.13
108a -7.0074 122a 0.3064 8.29
108a -7.0074 125a 0.6772 1.03
110a -6.7108 122a 0.3064 2.56

86 singlet∆E (eV): 6.51Osc. strength : 2.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 113a -1.1425 2.01
103a -8.3849 115a -0.7534 1.68
103a -8.3849 117a -0.6288 1.17
105a -7.5155 115a -0.7534 1.61
105a -7.5155 116a -0.6695 2.83
105a -7.5155 118a -0.5371 9.72
105a -7.5155 119a -0.1452 2.24
108a -7.0074 115a -0.7534 3.22
108a -7.0074 117a -0.6288 1.67
108a -7.0074 118a -0.5371 1.37

87 singlet∆E (eV): 6.56Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 115a -0.7534 2.46
105a -7.5155 116a -0.6695 1.01
105a -7.5155 118a -0.5371 5.76
105a -7.5155 119a -0.1452 1.53
105a -7.5155 120a 0.0484 2.56
105a -7.5155 121a 0.2186 1.91
105a -7.5155 123a 0.3936 1.04
107a -7.2267 120a 0.0484 1
107a -7.2267 121a 0.2186 1.71
108a -7.0074 115a -0.7534 1.82

88 singlet∆E (eV): 6.57Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 119a -0.1452 2.6
105a -7.5155 120a 0.0484 1.19
105a -7.5155 122a 0.3064 1.27
106a -7.3605 119a -0.1452 4.11
107a -7.2267 121a 0.2186 2.43
107a -7.2267 123a 0.3936 3.25
110a -6.7108 121a 0.2186 1.48
110a -6.7108 123a 0.3936 1.39
111a -6.6048 123a 0.3936 1.16
111a -6.6048 124a 0.6237 22.07

89 singlet∆E (eV): 6.59Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 118a -0.5371 1.01
105a -7.5155 119a -0.1452 2.61
105a -7.5155 121a 0.2186 1.24
108a -7.0074 120a 0.0484 5.76
108a -7.0074 121a 0.2186 10.13
108a -7.0074 122a 0.3064 1.95
108a -7.0074 123a 0.3936 4.91
109a -6.7289 121a 0.2186 4.06
109a -6.7289 123a 0.3936 4.99
110a -6.7108 121a 0.2186 10.79

90 singlet∆E (eV): 6.60Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 113a -1.1425 27.81
104a -8.3288 114a -0.9633 51.81
104a -8.3288 115a -0.7534 4.96
104a -8.3288 117a -0.6288 4.18

91 singlet∆E (eV): 6.61Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 114a -0.9633 1.18
105a -7.5155 119a -0.1452 39.84
105a -7.5155 121a 0.2186 9.4
105a -7.5155 122a 0.3064 2.28
106a -7.3605 120a 0.0484 2.28
107a -7.2267 119a -0.1452 3.64
107a -7.2267 120a 0.0484 1.19
107a -7.2267 121a 0.2186 5.65
107a -7.2267 122a 0.3064 1.02
108a -7.0074 120a 0.0484 8.52

92 singlet∆E (eV): 6.63Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 2
102a -8.4657 113a -1.1425 1.09
104a -8.3288 113a -1.1425 1.48
104a -8.3288 114a -0.9633 2.26
105a -7.5155 119a -0.1452 2.99
108a -7.0074 123a 0.3936 4.04
109a -6.7289 122a 0.3064 1.67
109a -6.7289 123a 0.3936 2.14
111a -6.6048 122a 0.3064 2.84
111a -6.6048 123a 0.3936 1.27

93 singlet∆E (eV): 6.64Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.7289 120a 0.0484 2.21
109a -6.7289 121a 0.2186 4.9
109a -6.7289 122a 0.3064 44.74
109a -6.7289 123a 0.3936 23.28
109a -6.7289 129a 1.0001 1.09
109a -6.7289 130a 1.0899 1.04
110a -6.7108 121a 0.2186 1.51
110a -6.7108 122a 0.3064 6.35
110a -6.7108 123a 0.3936 2.7
112a -6.1718 131a 1.1345 1.65

94 singlet∆E (eV): 6.66Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 2.92
103a -8.3849 113a -1.1425 10.55
103a -8.3849 114a -0.9633 47.74
103a -8.3849 115a -0.7534 4.74
103a -8.3849 116a -0.6695 3.27
103a -8.3849 117a -0.6288 1.46
105a -7.5155 115a -0.7534 1.09
105a -7.5155 117a -0.6288 2.13
105a -7.5155 118a -0.5371 1.3
105a -7.5155 119a -0.1452 1.36

95 singlet∆E (eV): 6.70Osc. strength : 6.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 2.89
102a -8.4657 114a -0.9633 1.34
103a -8.3849 113a -1.1425 1.06
103a -8.3849 114a -0.9633 2.31
106a -7.3605 119a -0.1452 11.85
107a -7.2267 120a 0.0484 2.84
108a -7.0074 122a 0.3064 9.67
108a -7.0074 123a 0.3936 6.14
109a -6.7289 123a 0.3936 1.31
110a -6.7108 124a 0.6237 1.12

96 singlet∆E (eV): 6.71Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 119a -0.1452 2.54
106a -7.3605 119a -0.1452 4.93
107a -7.2267 120a 0.0484 1.39
108a -7.0074 121a 0.2186 2.1
108a -7.0074 122a 0.3064 21.2
108a -7.0074 123a 0.3936 23.59
108a -7.0074 125a 0.6772 1.12
108a -7.0074 127a 0.7833 1.35
110a -6.7108 124a 0.6237 1.39
111a -6.6048 124a 0.6237 5.37

97 singlet∆E (eV): 6.72Osc. strength : 1.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 7.9
102a -8.4657 114a -0.9633 4.4
103a -8.3849 113a -1.1425 2.11
103a -8.3849 114a -0.9633 3.39
103a -8.3849 115a -0.7534 1.64
105a -7.5155 119a -0.1452 1.89
105a -7.5155 120a 0.0484 1.25
106a -7.3605 119a -0.1452 9.44
106a -7.3605 120a 0.0484 4.06
107a -7.2267 119a -0.1452 2.27

98 singlet∆E (eV): 6.74Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 120a 0.0484 1.35
106a -7.3605 119a -0.1452 2.14
107a -7.2267 120a 0.0484 9.62
107a -7.2267 122a 0.3064 1.41
109a -6.7289 123a 0.3936 1.1
109a -6.7289 124a 0.6237 1.12
111a -6.6048 124a 0.6237 13.73
111a -6.6048 125a 0.6772 2.95
111a -6.6048 126a 0.7487 27.17
111a -6.6048 127a 0.7833 1.02

99 singlet∆E (eV): 6.75Osc. strength : 3.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 19.33
102a -8.4657 114a -0.9633 2.94
103a -8.3849 115a -0.7534 6.14
103a -8.3849 117a -0.6288 2.05
104a -8.3288 115a -0.7534 3.34
105a -7.5155 120a 0.0484 1.39
106a -7.3605 116a -0.6695 1.42
106a -7.3605 119a -0.1452 2.19
106a -7.3605 120a 0.0484 3.43
107a -7.2267 120a 0.0484 13.11

100 singlet∆E (eV): 6.77Osc. strength : 5.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 19.39
102a -8.4657 113a -1.1425 1.91
102a -8.4657 114a -0.9633 8.98
102a -8.4657 116a -0.6695 4.25
103a -8.3849 114a -0.9633 1.35
103a -8.3849 115a -0.7534 1.96
104a -8.3288 115a -0.7534 1.24
105a -7.5155 119a -0.1452 1.03
106a -7.3605 120a 0.0484 24.24
107a -7.2267 119a -0.1452 2.97

101 singlet∆E (eV): 6.78Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 2.86
101a -8.5551 114a -0.9633 2.37
102a -8.4657 113a -1.1425 5.19
102a -8.4657 114a -0.9633 5.37
102a -8.4657 116a -0.6695 1.05
103a -8.3849 114a -0.9633 6.45
103a -8.3849 115a -0.7534 27.86
103a -8.3849 116a -0.6695 2.67
103a -8.3849 117a -0.6288 10.38
105a -7.5155 118a -0.5371 2.64

102 singlet∆E (eV): 6.79Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3605 119a -0.1452 1.79
107a -7.2267 120a 0.0484 8.59
109a -6.7289 121a 0.2186 1.3
109a -6.7289 122a 0.3064 1.05
109a -6.7289 123a 0.3936 3.08
110a -6.7108 123a 0.3936 1.69
110a -6.7108 124a 0.6237 10.83
110a -6.7108 126a 0.7487 1.75
111a -6.6048 124a 0.6237 8.58
111a -6.6048 125a 0.6772 7.76

103 singlet∆E (eV): 6.80Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 119a -0.1452 1.2
106a -7.3605 120a 0.0484 7.86
107a -7.2267 119a -0.1452 1.73
108a -7.0074 122a 0.3064 1.19
108a -7.0074 123a 0.3936 7.76
109a -6.7289 121a 0.2186 1.78
109a -6.7289 123a 0.3936 3.22
110a -6.7108 121a 0.2186 1.27
110a -6.7108 123a 0.3936 4.56
110a -6.7108 124a 0.6237 14.56

104 singlet∆E (eV): 6.81Osc. strength : 9.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 4.51
102a -8.4657 114a -0.9633 39.71
102a -8.4657 115a -0.7534 1.4
103a -8.3849 113a -1.1425 1.61
103a -8.3849 115a -0.7534 9.92
103a -8.3849 116a -0.6695 2.13
103a -8.3849 117a -0.6288 4.64
109a -6.7289 122a 0.3064 1.65
109a -6.7289 124a 0.6237 7.19
109a -6.7289 125a 0.6772 3.4

105 singlet∆E (eV): 6.82Osc. strength : 6.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 114a -0.9633 6.4
103a -8.3849 115a -0.7534 2.07
104a -8.3288 115a -0.7534 1.88
105a -7.5155 119a -0.1452 1.71
106a -7.3605 120a 0.0484 14.79
107a -7.2267 119a -0.1452 1.98
109a -6.7289 122a 0.3064 3.01
109a -6.7289 124a 0.6237 14.25
109a -6.7289 125a 0.6772 8.49
109a -6.7289 126a 0.7487 1.82

106 singlet∆E (eV): 6.84Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.0074 123a 0.3936 1.1
109a -6.7289 125a 0.6772 1.02
110a -6.7108 124a 0.6237 8.01
110a -6.7108 126a 0.7487 1.19
110a -6.7108 129a 1.0001 1.93
111a -6.6048 125a 0.6772 1.18
111a -6.6048 126a 0.7487 1.31
111a -6.6048 127a 0.7833 19.1
111a -6.6048 130a 1.0899 15.61
112a -6.1718 131a 1.1345 6.73

107 singlet∆E (eV): 6.84Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 119a -0.1452 1.71
106a -7.3605 120a 0.0484 1.29
106a -7.3605 121a 0.2186 1.94
106a -7.3605 123a 0.3936 1.57
107a -7.2267 121a 0.2186 7.88
110a -6.7108 124a 0.6237 1.57
111a -6.6048 124a 0.6237 1.76
111a -6.6048 126a 0.7487 20.88
111a -6.6048 129a 1.0001 5.52
111a -6.6048 132a 1.2627 1.93

108 singlet∆E (eV): 6.85Osc. strength : 5.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 2.14
103a -8.3849 116a -0.6695 2.24
103a -8.3849 117a -0.6288 1.37
104a -8.3288 113a -1.1425 1.17
104a -8.3288 114a -0.9633 2.33
104a -8.3288 115a -0.7534 60.43
104a -8.3288 116a -0.6695 12.08
104a -8.3288 118a -0.5371 3.14

109 singlet∆E (eV): 6.86Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 114a -0.9633 25.61
102a -8.4657 113a -1.1425 3.98
102a -8.4657 114a -0.9633 1.91
102a -8.4657 115a -0.7534 1.26
106a -7.3605 122a 0.3064 4.2
107a -7.2267 122a 0.3064 1.56
107a -7.2267 125a 0.6772 1.37
110a -6.7108 125a 0.6772 1.71
110a -6.7108 127a 0.7833 1.45
110a -6.7108 129a 1.0001 1.95

110 singlet∆E (eV): 6.86Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 1.83
101a -8.5551 114a -0.9633 19.94
102a -8.4657 113a -1.1425 1.83
102a -8.4657 115a -0.7534 1.05
104a -8.3288 116a -0.6695 3.24
106a -7.3605 121a 0.2186 1.95
106a -7.3605 122a 0.3064 1.35
107a -7.2267 122a 0.3064 1.16
107a -7.2267 123a 0.3936 1.34
107a -7.2267 125a 0.6772 1.18

111 singlet∆E (eV): 6.87Osc. strength : 1.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 114a -0.9633 4.09
102a -8.4657 114a -0.9633 1.04
102a -8.4657 115a -0.7534 1.19
103a -8.3849 118a -0.5371 1.54
105a -7.5155 119a -0.1452 1.44
106a -7.3605 122a 0.3064 2.12
107a -7.2267 121a 0.2186 4.94
107a -7.2267 122a 0.3064 1.06
107a -7.2267 123a 0.3936 1.33
109a -6.7289 121a 0.2186 2.21

112 singlet∆E (eV): 6.88Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 114a -0.9633 10.93
102a -8.4657 113a -1.1425 1.61
105a -7.5155 119a -0.1452 2.48
107a -7.2267 121a 0.2186 10.77
107a -7.2267 122a 0.3064 7.32
107a -7.2267 123a 0.3936 2.21
108a -7.0074 123a 0.3936 1.62
108a -7.0074 125a 0.6772 1.59
108a -7.0074 126a 0.7487 2.54
108a -7.0074 127a 0.7833 3.75

113 singlet∆E (eV): 6.88Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 114a -0.9633 3.35
103a -8.3849 118a -0.5371 1.4
104a -8.3288 116a -0.6695 1.08
107a -7.2267 121a 0.2186 1.74
109a -6.7289 123a 0.3936 1.41
109a -6.7289 125a 0.6772 10.77
109a -6.7289 126a 0.7487 1.16
109a -6.7289 127a 0.7833 7.22
109a -6.7289 128a 0.8986 1.4
109a -6.7289 129a 1.0001 3.74

114 singlet∆E (eV): 6.89Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 118a -0.5371 1.41
105a -7.5155 119a -0.1452 2.46
106a -7.3605 121a 0.2186 7.92
106a -7.3605 122a 0.3064 6.17
106a -7.3605 123a 0.3936 5.57
106a -7.3605 124a 0.6237 1.17
107a -7.2267 121a 0.2186 7.72
107a -7.2267 124a 0.6237 2.4
107a -7.2267 126a 0.7487 1.75
108a -7.0074 124a 0.6237 1.32

115 singlet∆E (eV): 6.89Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 115a -0.7534 1.06
101a -8.5551 116a -0.6695 1.25
102a -8.4657 115a -0.7534 3.37
102a -8.4657 116a -0.6695 2.73
103a -8.3849 116a -0.6695 2.22
103a -8.3849 117a -0.6288 3.29
103a -8.3849 118a -0.5371 5.34
105a -7.5155 120a 0.0484 1.09
106a -7.3605 122a 0.3064 2.16
106a -7.3605 125a 0.6772 1.9

116 singlet∆E (eV): 6.91Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 113a -1.1425 1.44
102a -8.4657 116a -0.6695 2.92
103a -8.3849 116a -0.6695 2.84
103a -8.3849 118a -0.5371 6.29
104a -8.3288 113a -1.1425 1.4
104a -8.3288 115a -0.7534 9.76
104a -8.3288 116a -0.6695 31.37
104a -8.3288 117a -0.6288 22.11
108a -7.0074 127a 0.7833 1.57
111a -6.6048 128a 0.8986 1.48

117 singlet∆E (eV): 6.91Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 114a -0.9633 5.39
101a -8.5551 116a -0.6695 1.25
102a -8.4657 115a -0.7534 2.21
102a -8.4657 116a -0.6695 3.08
103a -8.3849 113a -1.1425 1.3
103a -8.3849 116a -0.6695 5.12
103a -8.3849 117a -0.6288 7.67
103a -8.3849 118a -0.5371 7.98
104a -8.3288 116a -0.6695 9.61
104a -8.3288 117a -0.6288 2.4

118 singlet∆E (eV): 6.92Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 114a -0.9633 2.92
103a -8.3849 117a -0.6288 1.49
104a -8.3288 116a -0.6695 3.49
104a -8.3288 117a -0.6288 1.76
106a -7.3605 120a 0.0484 1.3
106a -7.3605 122a 0.3064 1.07
107a -7.2267 121a 0.2186 2.03
107a -7.2267 123a 0.3936 2.5
109a -6.7289 127a 0.7833 2.4
110a -6.7108 124a 0.6237 1.04

119 singlet∆E (eV): 6.93Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 116a -0.6695 1.68
103a -8.3849 118a -0.5371 1.19
104a -8.3288 115a -0.7534 1.25
105a -7.5155 119a -0.1452 6.37
105a -7.5155 120a 0.0484 2.31
105a -7.5155 121a 0.2186 5.37
106a -7.3605 122a 0.3064 4.17
107a -7.2267 121a 0.2186 11.33
107a -7.2267 122a 0.3064 9.46
108a -7.0074 124a 0.6237 7.94

120 singlet∆E (eV): 6.93Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 119a -0.1452 3.44
106a -7.3605 121a 0.2186 4.85
106a -7.3605 122a 0.3064 3.11
107a -7.2267 121a 0.2186 6.02
107a -7.2267 122a 0.3064 4.28
108a -7.0074 124a 0.6237 4.44
109a -6.7289 125a 0.6772 3.82
109a -6.7289 126a 0.7487 1.05
109a -6.7289 131a 1.1345 1.2
110a -6.7108 122a 0.3064 2.36

121 singlet∆E (eV): 6.96Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 115a -0.7534 1.07
102a -8.4657 117a -0.6288 1.18
104a -8.3288 117a -0.6288 1.25
105a -7.5155 120a 0.0484 1.92
106a -7.3605 121a 0.2186 14.19
106a -7.3605 122a 0.3064 2.46
106a -7.3605 126a 0.7487 2.13
107a -7.2267 122a 0.3064 1.15
107a -7.2267 123a 0.3936 10.65
107a -7.2267 124a 0.6237 2.04

122 singlet∆E (eV): 6.96Osc. strength : 8.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 115a -0.7534 1.2
102a -8.4657 116a -0.6695 1
103a -8.3849 116a -0.6695 1.56
103a -8.3849 117a -0.6288 1.29
104a -8.3288 117a -0.6288 1.43
105a -7.5155 119a -0.1452 1.53
105a -7.5155 121a 0.2186 2.03
109a -6.7289 123a 0.3936 5.64
109a -6.7289 124a 0.6237 12.38
109a -6.7289 125a 0.6772 1.41

123 singlet∆E (eV): 6.97Osc. strength : 8.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 115a -0.7534 4.93
101a -8.5551 117a -0.6288 2.64
102a -8.4657 115a -0.7534 8
102a -8.4657 116a -0.6695 4.39
102a -8.4657 117a -0.6288 1.16
103a -8.3849 114a -0.9633 1.39
103a -8.3849 116a -0.6695 16.57
103a -8.3849 117a -0.6288 11.66
103a -8.3849 118a -0.5371 7.87
104a -8.3288 116a -0.6695 1.73

124 singlet∆E (eV): 6.98Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 115a -0.7534 8.55
103a -8.3849 115a -0.7534 1.26
103a -8.3849 118a -0.5371 1.55
104a -8.3288 117a -0.6288 1.33
106a -7.3605 121a 0.2186 2.58
107a -7.2267 121a 0.2186 1.13
108a -7.0074 120a 0.0484 1.96
108a -7.0074 123a 0.3936 3.85
108a -7.0074 124a 0.6237 21.69
108a -7.0074 125a 0.6772 11.92

125 singlet∆E (eV): 6.99Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 117a -0.6288 1.2
103a -8.3849 118a -0.5371 1.35
104a -8.3288 118a -0.5371 1.27
108a -7.0074 124a 0.6237 4.4
108a -7.0074 125a 0.6772 2.36
109a -6.7289 121a 0.2186 1.92
109a -6.7289 124a 0.6237 8.09
109a -6.7289 125a 0.6772 18.38
109a -6.7289 126a 0.7487 26.15
109a -6.7289 129a 1.0001 2.71

126 singlet∆E (eV): 6.99Osc. strength : 5.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 114a -0.9633 1.3
101a -8.5551 115a -0.7534 1.52
101a -8.5551 117a -0.6288 1.41
102a -8.4657 115a -0.7534 42.66
102a -8.4657 116a -0.6695 4.27
102a -8.4657 117a -0.6288 3.48
103a -8.3849 115a -0.7534 2.98
103a -8.3849 118a -0.5371 3.68
104a -8.3288 117a -0.6288 4.88
104a -8.3288 118a -0.5371 3.07

127 singlet∆E (eV): 7.00Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 115a -0.7534 2.07
102a -8.4657 118a -0.5371 1.16
103a -8.3849 116a -0.6695 2.17
103a -8.3849 117a -0.6288 6.48
103a -8.3849 118a -0.5371 10.31
104a -8.3288 118a -0.5371 1.69
105a -7.5155 119a -0.1452 1.64
105a -7.5155 120a 0.0484 9.49
105a -7.5155 121a 0.2186 10.94
105a -7.5155 123a 0.3936 1.23

128 singlet∆E (eV): 7.01Osc. strength : 9.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 115a -0.7534 3.26
102a -8.4657 117a -0.6288 1.52
104a -8.3288 118a -0.5371 2.19
105a -7.5155 121a 0.2186 7.28
106a -7.3605 121a 0.2186 9.3
106a -7.3605 123a 0.3936 3.12
106a -7.3605 126a 0.7487 1.08
107a -7.2267 122a 0.3064 1.05
107a -7.2267 123a 0.3936 4.93
107a -7.2267 126a 0.7487 1.21

129 singlet∆E (eV): 7.02Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 115a -0.7534 1.24
101a -8.5551 116a -0.6695 1.48
102a -8.4657 115a -0.7534 8.98
102a -8.4657 117a -0.6288 6.3
103a -8.3849 118a -0.5371 1.43
104a -8.3288 116a -0.6695 6.04
104a -8.3288 117a -0.6288 5.77
104a -8.3288 118a -0.5371 36.71
105a -7.5155 121a 0.2186 2.8
110a -6.7108 126a 0.7487 3.46

130 singlet∆E (eV): 7.02Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 118a -0.5371 1.77
106a -7.3605 121a 0.2186 1.29
108a -7.0074 124a 0.6237 3.93
108a -7.0074 125a 0.6772 1.97
108a -7.0074 127a 0.7833 4.25
108a -7.0074 129a 1.0001 1.79
108a -7.0074 131a 1.1345 1.93
109a -6.7289 125a 0.6772 1.75
109a -6.7289 126a 0.7487 11.91
110a -6.7108 124a 0.6237 6.59

131 singlet∆E (eV): 7.03Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 115a -0.7534 6.72
101a -8.5551 116a -0.6695 1.83
101a -8.5551 117a -0.6288 2.43
102a -8.4657 116a -0.6695 8.87
102a -8.4657 117a -0.6288 1.01
102a -8.4657 118a -0.5371 3.73
103a -8.3849 117a -0.6288 5.76
103a -8.3849 118a -0.5371 21.64
105a -7.5155 120a 0.0484 9.73
105a -7.5155 122a 0.3064 1.73

132 singlet∆E (eV): 7.04Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 116a -0.6695 5.87
102a -8.4657 118a -0.5371 1.45
103a -8.3849 118a -0.5371 1.65
104a -8.3288 118a -0.5371 2.99
105a -7.5155 119a -0.1452 2.61
105a -7.5155 120a 0.0484 6.1
105a -7.5155 121a 0.2186 14.07
105a -7.5155 122a 0.3064 6.83
105a -7.5155 123a 0.3936 1.46
106a -7.3605 120a 0.0484 1.41

133 singlet∆E (eV): 7.05Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 115a -0.7534 1.34
100a -9.0743 115a -0.7534 7.15
101a -8.5551 115a -0.7534 17.43
101a -8.5551 117a -0.6288 3.39
102a -8.4657 116a -0.6695 6.71
102a -8.4657 117a -0.6288 18.05
102a -8.4657 118a -0.5371 1.23
103a -8.3849 118a -0.5371 1.06
104a -8.3288 118a -0.5371 5.89
105a -7.5155 120a 0.0484 1.33

134 singlet∆E (eV): 7.06Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 115a -0.7534 1.36
101a -8.5551 115a -0.7534 12.55
101a -8.5551 116a -0.6695 1.36
102a -8.4657 114a -0.9633 1.27
102a -8.4657 116a -0.6695 9.81
102a -8.4657 117a -0.6288 6.24
105a -7.5155 120a 0.0484 5.07
105a -7.5155 121a 0.2186 1.65
105a -7.5155 122a 0.3064 1.3
105a -7.5155 123a 0.3936 2.85

135 singlet∆E (eV): 7.06Osc. strength : 4.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 115a -0.7534 11.6
101a -8.5551 116a -0.6695 5.22
102a -8.4657 114a -0.9633 1.54
102a -8.4657 116a -0.6695 12.43
102a -8.4657 117a -0.6288 10.57
102a -8.4657 118a -0.5371 3.71
104a -8.3288 118a -0.5371 6.99
105a -7.5155 122a 0.3064 1.99
105a -7.5155 123a 0.3936 1.15
109a -6.7289 124a 0.6237 2.18

136 singlet∆E (eV): 7.07Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 115a -0.7534 2.87
102a -8.4657 116a -0.6695 1.32
102a -8.4657 117a -0.6288 5.96
106a -7.3605 122a 0.3064 1.37
106a -7.3605 123a 0.3936 2.35
108a -7.0074 125a 0.6772 1.04
108a -7.0074 126a 0.7487 4.87
108a -7.0074 129a 1.0001 1.19
111a -6.6048 131a 1.1345 3.05
111a -6.6048 135a 1.5712 1.05

137 singlet∆E (eV): 7.08Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 113a -1.1425 1.46
100a -9.0743 115a -0.7534 2.09
101a -8.5551 115a -0.7534 6.38
101a -8.5551 117a -0.6288 1.09
102a -8.4657 116a -0.6695 1.44
102a -8.4657 117a -0.6288 6.86
104a -8.3288 118a -0.5371 1.29
105a -7.5155 120a 0.0484 1.01
106a -7.3605 121a 0.2186 1.59
106a -7.3605 122a 0.3064 4.66

138 singlet∆E (eV): 7.09Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 113a -1.1425 1.55
100a -9.0743 114a -0.9633 1.06
100a -9.0743 115a -0.7534 2.23
100a -9.0743 118a -0.5371 1.32
102a -8.4657 118a -0.5371 1.58
105a -7.5155 121a 0.2186 2.2
106a -7.3605 121a 0.2186 5.53
106a -7.3605 123a 0.3936 8.85
107a -7.2267 123a 0.3936 6.95
108a -7.0074 124a 0.6237 1.27

139 singlet∆E (eV): 7.09Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 114a -0.9633 1.1
100a -9.0743 115a -0.7534 1.36
100a -9.0743 118a -0.5371 1.3
102a -8.4657 117a -0.6288 1.16
106a -7.3605 121a 0.2186 2.55
106a -7.3605 123a 0.3936 1.01
108a -7.0074 124a 0.6237 1.14
109a -6.7289 124a 0.6237 1.06
109a -6.7289 126a 0.7487 1.24
109a -6.7289 127a 0.7833 1.44

140 singlet∆E (eV): 7.10Osc. strength : 7.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 113a -1.1425 1.16
99a -9.2583 115a -0.7534 9.86
99a -9.2583 117a -0.6288 1.32
100a -9.0743 113a -1.1425 1.9
100a -9.0743 115a -0.7534 38.99
100a -9.0743 116a -0.6695 2.65
100a -9.0743 117a -0.6288 4.87
101a -8.5551 116a -0.6695 2.09
101a -8.5551 117a -0.6288 4.68
102a -8.4657 115a -0.7534 2.3

141 singlet∆E (eV): 7.10Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 118a -0.5371 2.73
100a -9.0743 113a -1.1425 7.44
100a -9.0743 114a -0.9633 15.41
100a -9.0743 115a -0.7534 1.18
100a -9.0743 116a -0.6695 9.45
100a -9.0743 118a -0.5371 18.71
101a -8.5551 115a -0.7534 2.2
101a -8.5551 116a -0.6695 2.81
102a -8.4657 118a -0.5371 2.51
104a -8.3288 118a -0.5371 1.59

142 singlet∆E (eV): 7.11Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 113a -1.1425 3.62
100a -9.0743 114a -0.9633 4.54
100a -9.0743 116a -0.6695 2.1
100a -9.0743 117a -0.6288 1.08
100a -9.0743 118a -0.5371 5.75
101a -8.5551 116a -0.6695 1.32
101a -8.5551 117a -0.6288 1.23
102a -8.4657 118a -0.5371 2.53
105a -7.5155 120a 0.0484 1.62
106a -7.3605 121a 0.2186 3.62

143 singlet∆E (eV): 7.12Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 115a -0.7534 2.27
101a -8.5551 115a -0.7534 5.74
101a -8.5551 116a -0.6695 56.45
101a -8.5551 118a -0.5371 2.31
102a -8.4657 117a -0.6288 3.4
106a -7.3605 121a 0.2186 1.1
106a -7.3605 123a 0.3936 3.83
110a -6.7108 130a 1.0899 1.73
111a -6.6048 130a 1.0899 2.05
111a -6.6048 131a 1.1345 1.55

144 singlet∆E (eV): 7.13Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 116a -0.6695 6.21
102a -8.4657 117a -0.6288 1.11
106a -7.3605 121a 0.2186 5.44
106a -7.3605 122a 0.3064 7.01
106a -7.3605 123a 0.3936 1.09
108a -7.0074 126a 0.7487 3.11
108a -7.0074 127a 0.7833 2.94
108a -7.0074 129a 1.0001 1.8
109a -6.7289 130a 1.0899 1.83
110a -6.7108 130a 1.0899 2.13

145 singlet∆E (eV): 7.15Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 115a -0.7534 2.03
101a -8.5551 115a -0.7534 5.09
101a -8.5551 116a -0.6695 1.1
101a -8.5551 117a -0.6288 15.48
102a -8.4657 116a -0.6695 2.52
102a -8.4657 117a -0.6288 2.06
105a -7.5155 121a 0.2186 2.31
105a -7.5155 122a 0.3064 7.86
105a -7.5155 123a 0.3936 5.81
106a -7.3605 121a 0.2186 1.66

146 singlet∆E (eV): 7.16Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 115a -0.7534 3.2
101a -8.5551 115a -0.7534 7.41
101a -8.5551 117a -0.6288 47.74
101a -8.5551 118a -0.5371 2.76
105a -7.5155 121a 0.2186 1.62
105a -7.5155 122a 0.3064 2.4
105a -7.5155 123a 0.3936 2.28
106a -7.3605 122a 0.3064 4.07
106a -7.3605 123a 0.3936 1.11
107a -7.2267 122a 0.3064 4.2

147 singlet∆E (eV): 7.17Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 122a 0.3064 1.56
106a -7.3605 121a 0.2186 1.71
106a -7.3605 123a 0.3936 3.46
108a -7.0074 124a 0.6237 15.73
108a -7.0074 125a 0.6772 37.12
108a -7.0074 126a 0.7487 20.59
108a -7.0074 127a 0.7833 2.35
108a -7.0074 128a 0.8986 1.41
108a -7.0074 129a 1.0001 1.74
111a -6.6048 132a 1.2627 1.33

148 singlet∆E (eV): 7.19Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0743 113a -1.1425 3.41
100a -9.0743 114a -0.9633 2.38
100a -9.0743 118a -0.5371 1.99
102a -8.4657 116a -0.6695 5.29
102a -8.4657 117a -0.6288 2.1
102a -8.4657 118a -0.5371 66.47
103a -8.3849 118a -0.5371 5.47

149 singlet∆E (eV): 7.21Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 123a 0.3936 2.98
106a -7.3605 121a 0.2186 2
106a -7.3605 123a 0.3936 14.36
107a -7.2267 122a 0.3064 1.03
107a -7.2267 124a 0.6237 4.89
107a -7.2267 125a 0.6772 6.15
107a -7.2267 127a 0.7833 1.02
108a -7.0074 124a 0.6237 1.04
108a -7.0074 125a 0.6772 5.52
108a -7.0074 126a 0.7487 1.62

150 singlet∆E (eV): 7.23Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 120a 0.0484 1.86
105a -7.5155 121a 0.2186 2.8
105a -7.5155 122a 0.3064 30.05
105a -7.5155 123a 0.3936 23.4
105a -7.5155 125a 0.6772 1.5
105a -7.5155 127a 0.7833 1.77
106a -7.3605 124a 0.6237 1.22
107a -7.2267 123a 0.3936 1.71
107a -7.2267 124a 0.6237 3.24
107a -7.2267 125a 0.6772 2.49

151 singlet∆E (eV): 7.24Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 113a -1.1425 9.3
99a -9.2583 114a -0.9633 15.32
99a -9.2583 115a -0.7534 13.69
99a -9.2583 116a -0.6695 7.55
99a -9.2583 117a -0.6288 1.04
99a -9.2583 118a -0.5371 7.58
100a -9.0743 113a -1.1425 9.48
101a -8.5551 115a -0.7534 3.05
101a -8.5551 118a -0.5371 12.68
105a -7.5155 122a 0.3064 1.37

152 singlet∆E (eV): 7.24Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 113a -1.1425 1.11
99a -9.2583 114a -0.9633 1.49
104a -8.3288 119a -0.1452 1.07
109a -6.7289 125a 0.6772 8.45
109a -6.7289 128a 0.8986 33.68
109a -6.7289 129a 1.0001 19.16
109a -6.7289 131a 1.1345 2.26
109a -6.7289 133a 1.3448 1.14
109a -6.7289 136a 1.8158 1.05
110a -6.7108 125a 0.6772 1.03

153 singlet∆E (eV): 7.27Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 115a -0.7534 1.83
108a -7.0074 122a 0.3064 1.85
108a -7.0074 127a 0.7833 15.63
108a -7.0074 128a 0.8986 12
108a -7.0074 130a 1.0899 3.94
108a -7.0074 131a 1.1345 5.45
108a -7.0074 134a 1.4530 1.58
109a -6.7289 128a 0.8986 1.22
109a -6.7289 131a 1.1345 2.18
110a -6.7108 125a 0.6772 1.2

154 singlet∆E (eV): 7.28Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 113a -1.1425 8.38
99a -9.2583 115a -0.7534 37.24
99a -9.2583 117a -0.6288 5.78
100a -9.0743 115a -0.7534 7.65
100a -9.0743 117a -0.6288 3.55
101a -8.5551 116a -0.6695 2.14
101a -8.5551 118a -0.5371 19.71
110a -6.7108 131a 1.1345 1.42
111a -6.6048 133a 1.3448 1.11

155 singlet∆E (eV): 7.28Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 121a 0.2186 1.11
105a -7.5155 122a 0.3064 2.03
106a -7.3605 122a 0.3064 1.8
106a -7.3605 124a 0.6237 1.61
106a -7.3605 128a 0.8986 4.83
107a -7.2267 124a 0.6237 8.36
107a -7.2267 125a 0.6772 23.2
107a -7.2267 126a 0.7487 1.67
107a -7.2267 127a 0.7833 4.59
108a -7.0074 127a 0.7833 1.5

156 singlet∆E (eV): 7.29Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 113a -1.1425 2.97
99a -9.2583 115a -0.7534 2.44
101a -8.5551 118a -0.5371 2.23
106a -7.3605 122a 0.3064 1.44
106a -7.3605 125a 0.6772 1.7
106a -7.3605 127a 0.7833 2.06
107a -7.2267 125a 0.6772 1.82
107a -7.2267 128a 0.8986 3.46
109a -6.7289 127a 0.7833 3.39
109a -6.7289 131a 1.1345 10.21

157 singlet∆E (eV): 7.30Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 113a -1.1425 3.62
100a -9.0743 113a -1.1425 1.31
101a -8.5551 118a -0.5371 9.77
107a -7.2267 124a 0.6237 2.56
107a -7.2267 125a 0.6772 4.53
107a -7.2267 129a 1.0001 1.02
108a -7.0074 127a 0.7833 1.4
108a -7.0074 131a 1.1345 1.21
109a -6.7289 127a 0.7833 1.56
109a -6.7289 128a 0.8986 1.23

158 singlet∆E (eV): 7.30Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 113a -1.1425 6.93
99a -9.2583 114a -0.9633 2.41
100a -9.0743 113a -1.1425 3.29
100a -9.0743 118a -0.5371 1.31
101a -8.5551 116a -0.6695 1.02
101a -8.5551 117a -0.6288 2.16
101a -8.5551 118a -0.5371 34.29
104a -8.3288 119a -0.1452 1.42
106a -7.3605 128a 0.8986 1.07
107a -7.2267 125a 0.6772 3.63

159 singlet∆E (eV): 7.32Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 118a -0.5371 1.83
108a -7.0074 127a 0.7833 2.77
108a -7.0074 128a 0.8986 6.38
108a -7.0074 129a 1.0001 1.03
108a -7.0074 130a 1.0899 1.96
108a -7.0074 131a 1.1345 4.32
109a -6.7289 127a 0.7833 1.69
109a -6.7289 128a 0.8986 1.02
109a -6.7289 129a 1.0001 2.37
109a -6.7289 132a 1.2627 2.99

160 singlet∆E (eV): 7.33Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 119a -0.1452 1.05
106a -7.3605 123a 0.3936 1
107a -7.2267 124a 0.6237 2.05
109a -6.7289 127a 0.7833 5.74
109a -6.7289 128a 0.8986 3.49
109a -6.7289 131a 1.1345 17.13
109a -6.7289 133a 1.3448 3.16
110a -6.7108 127a 0.7833 1.07
110a -6.7108 129a 1.0001 1.41
110a -6.7108 131a 1.1345 2.58

161 singlet∆E (eV): 7.33Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 118a -0.5371 1.08
105a -7.5155 127a 0.7833 1.74
107a -7.2267 124a 0.6237 5.92
107a -7.2267 126a 0.7487 1.99
107a -7.2267 127a 0.7833 3.31
107a -7.2267 129a 1.0001 1.93
109a -6.7289 127a 0.7833 4.23
109a -6.7289 131a 1.1345 15.09
110a -6.7108 128a 0.8986 1.37
110a -6.7108 129a 1.0001 1.73

162 singlet∆E (eV): 7.34Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 118a -0.5371 1.12
104a -8.3288 119a -0.1452 5.99
105a -7.5155 123a 0.3936 5.6
106a -7.3605 121a 0.2186 1.53
106a -7.3605 123a 0.3936 2.32
106a -7.3605 124a 0.6237 6.91
106a -7.3605 132a 1.2627 1.04
107a -7.2267 123a 0.3936 1.76
107a -7.2267 124a 0.6237 22.71
107a -7.2267 125a 0.6772 2.08

163 singlet∆E (eV): 7.35Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 119a -0.1452 2.88
105a -7.5155 121a 0.2186 2.68
105a -7.5155 122a 0.3064 1.4
105a -7.5155 124a 0.6237 1.43
105a -7.5155 126a 0.7487 1.41
106a -7.3605 123a 0.3936 1.33
106a -7.3605 124a 0.6237 7.44
106a -7.3605 125a 0.6772 2.33
106a -7.3605 128a 0.8986 3.61
107a -7.2267 124a 0.6237 4.28

164 singlet∆E (eV): 7.36Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 126a 0.7487 1.2
106a -7.3605 128a 0.8986 1.64
107a -7.2267 126a 0.7487 3.03
108a -7.0074 127a 0.7833 5.73
108a -7.0074 128a 0.8986 3.85
108a -7.0074 130a 1.0899 1.78
108a -7.0074 131a 1.1345 3.14
109a -6.7289 131a 1.1345 5.17
109a -6.7289 132a 1.2627 3.36
110a -6.7108 127a 0.7833 2.55

165 singlet∆E (eV): 7.36Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 119a -0.1452 18.6
104a -8.3288 122a 0.3064 1.14
104a -8.3288 123a 0.3936 1.21
105a -7.5155 123a 0.3936 3.44
105a -7.5155 125a 0.6772 1.74
105a -7.5155 126a 0.7487 2.18
105a -7.5155 127a 0.7833 4.24
106a -7.3605 125a 0.6772 7.17
107a -7.2267 124a 0.6237 6.98
107a -7.2267 125a 0.6772 9.11

166 singlet∆E (eV): 7.37Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 119a -0.1452 29.43
104a -8.3288 120a 0.0484 1.15
104a -8.3288 121a 0.2186 1.25
104a -8.3288 122a 0.3064 2.04
104a -8.3288 123a 0.3936 1.75
106a -7.3605 124a 0.6237 3
106a -7.3605 125a 0.6772 7.71
106a -7.3605 127a 0.7833 4.18
106a -7.3605 129a 1.0001 1.32
107a -7.2267 125a 0.6772 3.37

167 singlet∆E (eV): 7.39Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 119a -0.1452 2.7
105a -7.5155 124a 0.6237 2.26
105a -7.5155 125a 0.6772 1.65
105a -7.5155 126a 0.7487 4.95
105a -7.5155 127a 0.7833 7.19
105a -7.5155 128a 0.8986 1.05
105a -7.5155 131a 1.1345 1.24
106a -7.3605 122a 0.3064 1.6
106a -7.3605 124a 0.6237 2.66
106a -7.3605 126a 0.7487 2.16

168 singlet∆E (eV): 7.40Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 119a -0.1452 3.43
105a -7.5155 123a 0.3936 4.57
105a -7.5155 131a 1.1345 1.22
106a -7.3605 123a 0.3936 1.88
106a -7.3605 124a 0.6237 1.16
106a -7.3605 132a 1.2627 1.19
107a -7.2267 124a 0.6237 1.57
107a -7.2267 126a 0.7487 12.86
107a -7.2267 127a 0.7833 17.11
107a -7.2267 129a 1.0001 3.54

169 singlet∆E (eV): 7.40Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.3288 119a -0.1452 4.01
106a -7.3605 124a 0.6237 2.78
106a -7.3605 127a 0.7833 4.02
106a -7.3605 128a 0.8986 1.07
107a -7.2267 128a 0.8986 2.25
107a -7.2267 131a 1.1345 1.66
109a -6.7289 126a 0.7487 4.5
109a -6.7289 128a 0.8986 2.56
109a -6.7289 132a 1.2627 18.28
109a -6.7289 133a 1.3448 2.04

170 singlet∆E (eV): 7.41Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 119a -0.1452 1.14
103a -8.3849 119a -0.1452 2.1
105a -7.5155 123a 0.3936 1.39
106a -7.3605 124a 0.6237 6.24
106a -7.3605 126a 0.7487 1.91
106a -7.3605 127a 0.7833 2.91
107a -7.2267 128a 0.8986 1.62
109a -6.7289 132a 1.2627 2.63
111a -6.6048 133a 1.3448 9.29
111a -6.6048 134a 1.4530 3.54

171 singlet∆E (eV): 7.42Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 119a -0.1452 1.14
105a -7.5155 123a 0.3936 2.71
105a -7.5155 124a 0.6237 4.51
105a -7.5155 125a 0.6772 2.26
106a -7.3605 123a 0.3936 2.01
106a -7.3605 124a 0.6237 6.18
106a -7.3605 125a 0.6772 8.71
107a -7.2267 124a 0.6237 2.62
107a -7.2267 125a 0.6772 3.89
107a -7.2267 127a 0.7833 1.88

172 singlet∆E (eV): 7.43Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 114a -0.9633 1.18
99a -9.2583 116a -0.6695 1.47
99a -9.2583 118a -0.5371 1.59
100a -9.0743 113a -1.1425 5.24
102a -8.4657 119a -0.1452 1.58
103a -8.3849 119a -0.1452 4.81
104a -8.3288 119a -0.1452 1.05
106a -7.3605 125a 0.6772 9.51
106a -7.3605 127a 0.7833 1.38
106a -7.3605 128a 0.8986 1.91

173 singlet∆E (eV): 7.44Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 114a -0.9633 8.16
99a -9.2583 115a -0.7534 2.04
99a -9.2583 116a -0.6695 7.48
99a -9.2583 117a -0.6288 1.51
99a -9.2583 118a -0.5371 8.64
100a -9.0743 113a -1.1425 23.52
100a -9.0743 114a -0.9633 5.64
100a -9.0743 115a -0.7534 1.61
100a -9.0743 116a -0.6695 4.71
100a -9.0743 118a -0.5371 2.77

174 singlet∆E (eV): 7.45Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 120a 0.0484 2.87
102a -8.4657 119a -0.1452 8.05
103a -8.3849 119a -0.1452 37.76
103a -8.3849 120a 0.0484 1.22
106a -7.3605 124a 0.6237 3.95
106a -7.3605 125a 0.6772 1.08
106a -7.3605 129a 1.0001 1.68
108a -7.0074 127a 0.7833 1.63
108a -7.0074 128a 0.8986 1.71
108a -7.0074 130a 1.0899 8.19

175 singlet∆E (eV): 7.46Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2583 114a -0.9633 1.62
99a -9.2583 118a -0.5371 1.85
100a -9.0743 113a -1.1425 5.33
100a -9.0743 114a -0.9633 1.2
103a -8.3849 119a -0.1452 6.06
106a -7.3605 124a 0.6237 1.76
106a -7.3605 125a 0.6772 2.32
106a -7.3605 126a 0.7487 2.06
106a -7.3605 127a 0.7833 1.64
106a -7.3605 128a 0.8986 2.12

176 singlet∆E (eV): 7.46Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.4657 119a -0.1452 3.68
103a -8.3849 119a -0.1452 1.98
107a -7.2267 128a 0.8986 1.12
108a -7.0074 129a 1.0001 2.47
109a -6.7289 132a 1.2627 6.77
110a -6.7108 132a 1.2627 1.55
111a -6.6048 130a 1.0899 1.13
111a -6.6048 134a 1.4530 5.06
112a -6.1718 136a 1.8158 1.87
112a -6.1718 137a 1.8686 21.79

177 singlet∆E (eV): 7.47Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 124a 0.6237 10.1
105a -7.5155 126a 0.7487 5.61
106a -7.3605 124a 0.6237 12.25
106a -7.3605 125a 0.6772 10.41
106a -7.3605 126a 0.7487 3.42
106a -7.3605 129a 1.0001 1.65
107a -7.2267 127a 0.7833 5.24
107a -7.2267 129a 1.0001 10.14
108a -7.0074 130a 1.0899 1.61
111a -6.6048 134a 1.4530 12.01

178 singlet∆E (eV): 7.48Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 120a 0.0484 2.54
102a -8.4657 119a -0.1452 25.16
103a -8.3849 119a -0.1452 3.07
103a -8.3849 120a 0.0484 1.15
106a -7.3605 124a 0.6237 1.19
106a -7.3605 125a 0.6772 2.86
106a -7.3605 129a 1.0001 2.18
107a -7.2267 127a 0.7833 1.38
107a -7.2267 129a 1.0001 1.53
108a -7.0074 127a 0.7833 3.13

179 singlet∆E (eV): 7.49Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 120a 0.0484 1.26
102a -8.4657 119a -0.1452 12.25
105a -7.5155 124a 0.6237 3.84
105a -7.5155 127a 0.7833 1.1
106a -7.3605 124a 0.6237 1.16
106a -7.3605 126a 0.7487 2.86
107a -7.2267 126a 0.7487 6.01
107a -7.2267 130a 1.0899 1.38
107a -7.2267 132a 1.2627 1.1
108a -7.0074 126a 0.7487 2.98

180 singlet∆E (eV): 7.49Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 119a -0.1452 1.38
102a -8.4657 119a -0.1452 1.38
105a -7.5155 124a 0.6237 12.72
105a -7.5155 125a 0.6772 1.73
106a -7.3605 127a 0.7833 8.14
107a -7.2267 126a 0.7487 4.54
107a -7.2267 130a 1.0899 1.04
107a -7.2267 131a 1.1345 3.52
108a -7.0074 128a 0.8986 1.03
108a -7.0074 129a 1.0001 3.18

181 singlet∆E (eV): 7.50Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 124a 0.6237 2.04
106a -7.3605 126a 0.7487 2.13
107a -7.2267 130a 1.0899 1.51
108a -7.0074 128a 0.8986 2.48
108a -7.0074 129a 1.0001 7.94
108a -7.0074 130a 1.0899 3.55
108a -7.0074 131a 1.1345 1.09
108a -7.0074 132a 1.2627 1.32
108a -7.0074 134a 1.4530 2.39
109a -6.7289 130a 1.0899 5.36

182 singlet∆E (eV): 7.50Osc. strength : 5.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 119a -0.1452 5.28
102a -8.4657 119a -0.1452 1.86
102a -8.4657 120a 0.0484 1.45
105a -7.5155 124a 0.6237 1.64
105a -7.5155 125a 0.6772 2.34
105a -7.5155 127a 0.7833 6.28
106a -7.3605 124a 0.6237 4.28
106a -7.3605 126a 0.7487 1.11
106a -7.3605 127a 0.7833 5.58
106a -7.3605 131a 1.1345 1.81

183 singlet∆E (eV): 7.51Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 119a -0.1452 19.89
102a -8.4657 120a 0.0484 6.37
103a -8.3849 119a -0.1452 1.03
105a -7.5155 124a 0.6237 1.23
106a -7.3605 127a 0.7833 8.23
106a -7.3605 129a 1.0001 1.65
107a -7.2267 125a 0.6772 1.67
107a -7.2267 126a 0.7487 2.34
108a -7.0074 129a 1.0001 4.13
110a -6.7108 135a 1.5712 4.61

184 singlet∆E (eV): 7.51Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.3849 119a -0.1452 1.02
105a -7.5155 127a 0.7833 1.48
106a -7.3605 126a 0.7487 3.96
106a -7.3605 129a 1.0001 1.58
107a -7.2267 126a 0.7487 1.6
107a -7.2267 130a 1.0899 1.92
108a -7.0074 128a 0.8986 6.65
108a -7.0074 129a 1.0001 4.79
108a -7.0074 130a 1.0899 14.65
108a -7.0074 133a 1.3448 1.22

185 singlet∆E (eV): 7.51Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 119a -0.1452 2.1
102a -8.4657 119a -0.1452 5.89
103a -8.3849 119a -0.1452 9.95
103a -8.3849 120a 0.0484 1.56
106a -7.3605 126a 0.7487 1.04
108a -7.0074 125a 0.6772 1.32
108a -7.0074 127a 0.7833 1.55
108a -7.0074 128a 0.8986 4.56
108a -7.0074 129a 1.0001 5.82
108a -7.0074 130a 1.0899 18.6

186 singlet∆E (eV): 7.52Osc. strength : 2.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 124a 0.6237 5.08
105a -7.5155 125a 0.6772 7.15
105a -7.5155 127a 0.7833 5.74
106a -7.3605 124a 0.6237 1.9
107a -7.2267 126a 0.7487 1.87
107a -7.2267 127a 0.7833 2.82
107a -7.2267 131a 1.1345 2.52
108a -7.0074 128a 0.8986 1.96
108a -7.0074 129a 1.0001 6.43
108a -7.0074 130a 1.0899 3.9

187 singlet∆E (eV): 7.52Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.5551 119a -0.1452 27.26
101a -8.5551 120a 0.0484 1.25
102a -8.4657 119a -0.1452 1.85
102a -8.4657 120a 0.0484 7.5
103a -8.3849 119a -0.1452 1.36
105a -7.5155 124a 0.6237 6.46
105a -7.5155 125a 0.6772 3.72
106a -7.3605 124a 0.6237 1.72
106a -7.3605 125a 0.6772 1.08
106a -7.3605 127a 0.7833 3.74

188 singlet∆E (eV): 7.55Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 113a -1.1425 11.1
99a -9.2583 113a -1.1425 1.67
99a -9.2583 116a -0.6695 2.59
99a -9.2583 117a -0.6288 4.28
99a -9.2583 118a -0.5371 2.04
100a -9.0743 115a -0.7534 1.43
100a -9.0743 116a -0.6695 3.86
100a -9.0743 117a -0.6288 5.56
100a -9.0743 118a -0.5371 2.08
106a -7.3605 126a 0.7487 1.47

189 singlet∆E (eV): 7.55Osc. strength : 7.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 113a -1.1425 39.07
98a -9.3508 114a -0.9633 5.22
98a -9.3508 118a -0.5371 1.74
99a -9.2583 113a -1.1425 1.36
108a -7.0074 128a 0.8986 1.33
108a -7.0074 129a 1.0001 1.11
108a -7.0074 131a 1.1345 2.69
108a -7.0074 132a 1.2627 1.98
108a -7.0074 134a 1.4530 1.11
109a -6.7289 133a 1.3448 2.89

190 singlet∆E (eV): 7.56Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 113a -1.1425 15
99a -9.2583 115a -0.7534 1.5
99a -9.2583 116a -0.6695 4.84
99a -9.2583 117a -0.6288 13.11
99a -9.2583 118a -0.5371 6.45
100a -9.0743 115a -0.7534 4.9
100a -9.0743 116a -0.6695 9.12
100a -9.0743 117a -0.6288 13.3
100a -9.0743 118a -0.5371 4.72
103a -8.3849 119a -0.1452 1.33

191 singlet∆E (eV): 7.57Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 115a -0.7534 1.3
105a -7.5155 126a 0.7487 3.6
106a -7.3605 125a 0.6772 1.98
106a -7.3605 126a 0.7487 2.7
106a -7.3605 127a 0.7833 10.41
106a -7.3605 129a 1.0001 1.28
107a -7.2267 127a 0.7833 1.19
107a -7.2267 128a 0.8986 1.42
107a -7.2267 130a 1.0899 3.25
108a -7.0074 130a 1.0899 2.09

192 singlet∆E (eV): 7.57Osc. strength : 9.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 113a -1.1425 2.13
105a -7.5155 124a 0.6237 4.6
105a -7.5155 125a 0.6772 5.29
105a -7.5155 126a 0.7487 4.98
105a -7.5155 127a 0.7833 3.04
105a -7.5155 129a 1.0001 3.09
105a -7.5155 131a 1.1345 1.91
106a -7.3605 122a 0.3064 1.2
106a -7.3605 125a 0.6772 4.88
106a -7.3605 126a 0.7487 26.17

193 singlet∆E (eV): 7.59Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 113a -1.1425 1.07
99a -9.2583 113a -1.1425 1.3
105a -7.5155 124a 0.6237 1.29
105a -7.5155 125a 0.6772 5.7
105a -7.5155 126a 0.7487 18.71
105a -7.5155 127a 0.7833 1.7
105a -7.5155 129a 1.0001 4.88
105a -7.5155 131a 1.1345 1.22
106a -7.3605 124a 0.6237 5.29
106a -7.3605 126a 0.7487 10.51

194 singlet∆E (eV): 7.60Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 113a -1.1425 5.68
98a -9.3508 115a -0.7534 1.35
106a -7.3605 124a 0.6237 4.44
106a -7.3605 126a 0.7487 5.44
106a -7.3605 128a 0.8986 1.84
106a -7.3605 130a 1.0899 3.93
107a -7.2267 128a 0.8986 1.03
107a -7.2267 130a 1.0899 18.76
108a -7.0074 129a 1.0001 7.07
108a -7.0074 131a 1.1345 5.53

195 singlet∆E (eV): 7.60Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 113a -1.1425 3.55
99a -9.2583 113a -1.1425 24.82
99a -9.2583 115a -0.7534 3.31
99a -9.2583 116a -0.6695 6.66
99a -9.2583 117a -0.6288 2.18
99a -9.2583 118a -0.5371 8
100a -9.0743 113a -1.1425 16.84
100a -9.0743 114a -0.9633 15.95
100a -9.0743 116a -0.6695 4.21
100a -9.0743 118a -0.5371 2.14

196 singlet∆E (eV): 7.61Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.5155 125a 0.6772 3.68
105a -7.5155 126a 0.7487 4.65
105a -7.5155 129a 1.0001 1.4
106a -7.3605 126a 0.7487 1.79
106a -7.3605 127a 0.7833 1.27
106a -7.3605 128a 0.8986 2.17
106a -7.3605 130a 1.0899 6.82
107a -7.2267 130a 1.0899 2.04
108a -7.0074 129a 1.0001 2.44
108a -7.0074 132a 1.2627 2.37

197 singlet∆E (eV): 7.61Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 115a -0.7534 1.35
106a -7.3605 126a 0.7487 2.68
107a -7.2267 130a 1.0899 1.42
108a -7.0074 129a 1.0001 3.67
108a -7.0074 131a 1.1345 4.47
108a -7.0074 132a 1.2627 2.77
108a -7.0074 133a 1.3448 3.37
108a -7.0074 134a 1.4530 3.24
108a -7.0074 135a 1.5712 2.53
109a -6.7289 132a 1.2627 1.34

198 singlet∆E (eV): 7.62Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 114a -0.9633 9.84
98a -9.3508 115a -0.7534 9.17
98a -9.3508 116a -0.6695 3.36
98a -9.3508 118a -0.5371 1.4
99a -9.2583 113a -1.1425 1.38
99a -9.2583 114a -0.9633 1.54
100a -9.0743 114a -0.9633 1.84
100a -9.0743 116a -0.6695 1.24
107a -7.2267 130a 1.0899 1.94
108a -7.0074 129a 1.0001 3.65

199 singlet∆E (eV): 7.63Osc. strength : 8.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 114a -0.9633 4.31
98a -9.3508 115a -0.7534 3.79
98a -9.3508 116a -0.6695 1.26
99a -9.2583 113a -1.1425 2.49
99a -9.2583 114a -0.9633 1.42
108a -7.0074 131a 1.1345 1.34
108a -7.0074 133a 1.3448 1.83
109a -6.7289 129a 1.0001 2.2
109a -6.7289 130a 1.0899 3.75
109a -6.7289 132a 1.2627 10.19

200 singlet∆E (eV): 7.63Osc. strength : 9.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3508 114a -0.9633 4.53
98a -9.3508 115a -0.7534 4.78
99a -9.2583 113a -1.1425 10.83
99a -9.2583 114a -0.9633 5.2
100a -9.0743 114a -0.9633 4.02
100a -9.0743 118a -0.5371 2.32
107a -7.2267 130a 1.0899 1.47
108a -7.0074 132a 1.2627 8.5
108a -7.0074 133a 1.3448 7.3
108a -7.0074 134a 1.4530 3.11

Final results

Total Energy -2773.1392497 Eh
Final Single Point Energy -2773.05260911
CPCM Dielectric -0.07438283 Eh
Nuclear Repulsion 3185.44123495 Eh

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