GENERAL INFO

Title: /Principal_dataset/3k 3k-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328671
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H12N6O3S2
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 C21 1.665347
S2 C19 1.665451
H3 C11 1.078633
N4 C22 1.325504
N4 H29 1.021529
N4 H28 1.008018
N5 H30 1.017611
N5 H31 1.008810
N5 C16 1.330514
O6 C25 1.241804
O7 C15 1.241401
C8 C14 1.511650
C8 H34 1.096415
C8 C12 1.494323
C8 C24 1.506800
C9 C11 1.351079
C9 C10 1.429650
C9 H35 1.079592
C10 C12 1.354521
C10 H36 1.078600
C11 O13 1.358053
C12 O13 1.356908
C14 C15 1.411081
C14 C16 1.385992
C15 N17 1.392311
C16 N18 1.369290
N17 C19 1.344410
N17 H33 1.012264
N18 C19 1.352407
N18 H27 1.012244
N20 C22 1.371938
N20 H26 1.012342
N20 C21 1.351900
C21 N23 1.345467
C22 C24 1.386218
N23 C25 1.390884
N23 H32 1.012272
C24 C25 1.413107

Solvation input

CPCM Dielectric -0.07011025Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1852.02903278 Eh
Nuclear Repulsion 2400.96837847 Eh
Electronic Energy -4252.99741126 Eh
One Electron Energy -7312.32083453 Eh
Two Electron Energy 3059.32342327 Eh
Potential Energy -3697.26148266 Eh
Kinetic Energy 1845.23244988 Eh
Virial Ratio 2.00368332

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.12920 2.97832 -0.15088
y 5.04423 -5.13549 -0.09126
z 3.54109 -3.54459 -0.00350
μ [Debye] 0.44828

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 -68.061778 0.00 0 0.0000
1 singlet -67.910856 4.11 33123 301.906 1.39E-03 1.16E-01 1.34E-02 -5.85E-03 1.17E-01
2 singlet -67.910685 4.11 33161 301.563 1.76E-04 2.50E-02 -3.16E-02 -1.11E-02 4.18E-02
3 singlet -67.904533 4.28 34511 289.764 4.19E-01 -1.94 -4.59E-01 -1.27E-01 2.00
4 singlet -67.895460 4.53 36502 273.958 6.59E-02 -6.93E-01 1.81E-01 2.84E-01 7.71E-01
5 singlet -67.893042 4.59 37033 270.032 1.02E-01 -3.63E-01 -7.07E-01 -5.30E-01 9.56E-01
6 singlet -67.892551 4.60 37141 269.248 3.68E-02 2.69E-01 -2.66E-01 -4.27E-01 5.71E-01
7 singlet -67.887320 4.75 38289 261.175 4.42E-02 -5.30E-01 -2.60E-01 -1.77E-01 6.17E-01
8 singlet -67.886608 4.77 38445 260.114 8.83E-02 -5.76E-02 -6.92E-01 5.23E-01 8.69E-01
9 singlet -67.883713 4.85 39081 255.884 3.20E-02 -4.64E-01 -8.38E-02 -2.18E-01 5.19E-01
10 singlet -67.880632 4.93 39757 251.532 1.61E-01 -2.80E-01 9.00E-01 6.67E-01 1.15
11 singlet -67.879778 4.95 39944 250.353 5.28E-02 -2.65E-01 -1.33E-01 5.89E-01 6.60E-01
12 singlet -67.876933 5.03 40569 246.498 1.10E-01 9.24E-01 4.36E-02 1.89E-01 9.45E-01
13 singlet -67.874154 5.11 41178 242.848 9.28E-02 -8.13E-01 -2.75E-01 7.32E-02 8.61E-01
14 singlet -67.874042 5.11 41203 242.702 1.64E-03 7.27E-03 -5.84E-02 9.82E-02 1.14E-01
15 singlet -67.873441 5.12 41335 241.928 1.91E-03 1.05E-01 3.49E-02 -5.28E-02 1.23E-01
16 singlet -67.870778 5.20 41919 238.555 1.48E-02 -2.84E-01 -1.75E-01 -7.45E-02 3.42E-01
17 singlet -67.869886 5.22 42115 237.447 1.46E-03 1.03E-01 1.66E-02 -2.03E-02 1.07E-01
18 singlet -67.868306 5.26 42462 235.507 4.47E-03 -8.89E-02 -1.63E-01 -3.48E-03 1.86E-01
19 singlet -67.868127 5.27 42501 235.290 7.14E-03 -1.98E-01 -1.52E-02 1.26E-01 2.35E-01
20 singlet -67.863558 5.39 43504 229.866 3.52E-01 -1.48 -6.56E-01 -1.80E-01 1.63
21 singlet -67.862513 5.42 43733 228.661 3.53E-02 -2.12E-01 3.85E-01 2.68E-01 5.15E-01
22 singlet -67.859227 5.51 44455 224.951 6.28E-02 3.60E-01 -3.85E-01 -4.32E-01 6.82E-01
23 singlet -67.858790 5.52 44551 224.466 3.70E-02 -6.08E-02 2.06E-01 4.77E-01 5.23E-01
24 singlet -67.857327 5.56 44872 222.860 3.49E-03 6.93E-02 -1.10E-01 9.31E-02 1.60E-01
25 singlet -67.856310 5.59 45095 221.757 6.14E-03 8.92E-02 1.23E-02 1.91E-01 2.11E-01
26 singlet -67.855254 5.62 45326 220.624 1.13E-02 1.30E-01 -2.29E-01 1.12E-01 2.86E-01
27 singlet -67.853793 5.66 45647 219.074 3.38E-02 -1.30E-02 2.74E-01 -4.09E-01 4.93E-01
28 singlet -67.853605 5.66 45688 218.876 7.25E-02 2.80E-03 -5.76E-01 4.35E-01 7.22E-01
29 singlet -67.852389 5.70 45955 217.605 4.97E-03 -9.56E-02 -1.60E-01 2.66E-02 1.88E-01
30 singlet -67.849621 5.77 46563 214.766 8.50E-03 -1.98E-02 6.83E-02 2.34E-01 2.45E-01
31 singlet -67.849171 5.79 46662 214.311 1.27E-02 -5.51E-02 -2.72E-01 -1.12E-01 3.00E-01
32 singlet -67.848933 5.79 46714 214.071 3.37E-02 -3.93E-01 5.57E-02 2.82E-01 4.87E-01
33 singlet -67.848717 5.80 46761 213.854 3.42E-02 1.81E-01 3.56E-01 2.84E-01 4.90E-01
34 singlet -67.847283 5.84 47076 212.425 1.86E-02 -3.22E-01 -6.85E-02 -1.48E-01 3.61E-01
35 singlet -67.845044 5.90 47567 210.230 5.14E-03 2.23E-02 -1.13E-01 1.48E-01 1.88E-01
36 singlet -67.843140 5.95 47985 208.400 2.02E-02 -2.09E-02 -1.37E-01 3.45E-01 3.72E-01
37 singlet -67.842838 5.96 48052 208.112 2.38E-02 2.73E-01 -2.42E-01 -1.72E-01 4.04E-01
38 singlet -67.842044 5.98 48226 207.360 2.33E-01 -3.49E-01 1.00 -6.73E-01 1.26
39 singlet -67.841532 5.99 48338 206.878 5.48E-03 -9.18E-02 1.47E-01 -8.37E-02 1.93E-01
40 singlet -67.840634 6.02 48535 206.037 1.40E-02 1.05E-01 2.78E-01 8.12E-02 3.08E-01
41 singlet -67.840408 6.02 48585 205.828 1.14E-03 -1.75E-02 3.06E-02 8.06E-02 8.80E-02
42 singlet -67.839868 6.04 48703 205.327 2.21E-02 4.48E-02 1.95E-01 -3.31E-01 3.86E-01
43 singlet -67.839252 6.06 48839 204.758 3.25E-02 -7.17E-02 -3.83E-01 -2.58E-01 4.68E-01
44 singlet -67.837666 6.10 49187 203.309 5.76E-03 -2.82E-02 1.68E-01 9.74E-02 1.96E-01
45 singlet -67.836379 6.13 49469 202.149 6.86E-03 -1.04E-01 -1.73E-01 -7.01E-02 2.13E-01
46 singlet -67.834383 6.19 49907 200.374 4.53E-02 -1.44E-01 4.21E-01 3.17E-01 5.46E-01
47 singlet -67.833598 6.21 50080 199.684 4.07E-03 -1.02E-01 -8.89E-02 9.18E-02 1.63E-01
48 singlet -67.832978 6.23 50215 199.144 5.35E-02 8.40E-02 5.61E-01 1.71E-01 5.92E-01
49 singlet -67.832433 6.24 50335 198.670 3.97E-02 3.35E-02 4.71E-01 1.91E-01 5.09E-01
50 singlet -67.832200 6.25 50386 198.468 4.18E-02 -1.23E-02 -3.50E-01 -3.88E-01 5.23E-01
51 singlet -67.832040 6.25 50421 198.331 8.67E-03 9.60E-02 5.20E-02 -2.11E-01 2.38E-01
52 singlet -67.831807 6.26 50472 198.130 4.04E-02 6.79E-02 -5.05E-01 -5.66E-02 5.13E-01
53 singlet -67.831087 6.28 50631 197.511 3.65E-02 -2.67E-02 -3.30E-01 -3.57E-01 4.87E-01
54 singlet -67.830174 6.30 50831 196.733 3.69E-03 -1.19E-01 -7.17E-02 6.74E-02 1.54E-01
55 singlet -67.830014 6.31 50866 196.597 8.16E-03 -1.08E-01 1.97E-01 4.82E-02 2.29E-01
56 singlet -67.829432 6.32 50994 196.104 4.90E-03 5.79E-02 -1.10E-01 -1.27E-01 1.77E-01
57 singlet -67.828619 6.34 51172 195.420 9.58E-03 -1.22E-01 -1.78E-01 -1.21E-01 2.48E-01
58 singlet -67.827784 6.37 51356 194.723 1.87E-03 -4.79E-03 -9.90E-02 -4.68E-02 1.09E-01
59 singlet -67.827709 6.37 51372 194.661 3.05E-03 1.32E-01 -2.80E-02 3.57E-02 1.39E-01
60 singlet -67.827154 6.38 51494 194.200 1.23E-02 2.75E-01 -5.35E-02 2.15E-02 2.81E-01
61 singlet -67.826287 6.41 51684 193.486 4.34E-03 -5.29E-04 7.38E-02 1.49E-01 1.66E-01
62 singlet -67.826222 6.41 51698 193.432 1.09E-02 1.08E-01 -2.34E-01 -5.37E-02 2.64E-01
63 singlet -67.825446 6.43 51869 192.797 1.34E-03 -6.94E-02 -3.50E-02 4.97E-02 9.23E-02
64 singlet -67.825064 6.44 51953 192.485 4.35E-03 4.95E-03 5.21E-02 -1.57E-01 1.66E-01
65 singlet -67.824813 6.45 52007 192.282 1.12E-02 -2.15E-02 -3.17E-02 -2.64E-01 2.66E-01
66 singlet -67.824484 6.46 52080 192.015 2.79E-03 -6.38E-02 -1.16E-01 -7.49E-03 1.32E-01
67 singlet -67.823878 6.47 52213 191.526 4.42E-02 1.24E-01 4.67E-01 -2.13E-01 5.28E-01
68 singlet -67.823595 6.48 52275 191.299 9.54E-03 -6.02E-02 -1.24E-01 -2.02E-01 2.45E-01
69 singlet -67.823179 6.49 52366 190.965 1.89E-02 1.63E-02 3.37E-01 7.12E-02 3.45E-01
70 singlet -67.823022 6.50 52401 190.840 4.19E-03 -3.45E-02 1.54E-01 -3.66E-02 1.62E-01
71 singlet -67.822393 6.51 52539 190.338 3.09E-03 -3.20E-02 3.67E-02 1.30E-01 1.39E-01
72 singlet -67.820625 6.56 52927 188.943 2.09E-03 -8.48E-02 -5.26E-02 5.55E-02 1.14E-01
73 singlet -67.820515 6.56 52951 188.857 3.28E-03 -4.47E-02 -2.73E-02 1.32E-01 1.42E-01
74 singlet -67.819880 6.58 53090 188.360 5.53E-04 1.08E-02 -5.57E-02 -1.43E-02 5.85E-02
75 singlet -67.819500 6.59 53174 188.065 1.94E-03 1.55E-02 -1.01E-01 3.90E-02 1.09E-01
76 singlet -67.819413 6.59 53193 187.998 7.97E-03 1.73E-01 1.11E-02 1.38E-01 2.22E-01
77 singlet -67.816986 6.66 53725 186.134 1.05E-01 -2.51E-01 5.62E-01 -5.18E-01 8.05E-01
78 singlet -67.816525 6.67 53826 185.784 5.03E-03 1.54E-01 -7.66E-02 3.40E-02 1.75E-01
79 singlet -67.816230 6.68 53891 185.561 6.17E-03 9.67E-03 -6.57E-02 1.82E-01 1.94E-01
80 singlet -67.815476 6.70 54057 184.993 8.95E-02 -3.22E-02 -6.69E-01 3.10E-01 7.38E-01
81 singlet -67.815145 6.71 54129 184.745 9.37E-03 8.71E-02 -4.33E-02 -2.17E-01 2.38E-01
82 singlet -67.814835 6.72 54197 184.512 3.12E-02 5.77E-02 3.79E-01 -2.05E-01 4.35E-01
83 singlet -67.814124 6.74 54353 183.983 1.16E-02 1.02E-01 2.44E-01 -9.28E-03 2.65E-01
84 singlet -67.814024 6.74 54375 183.908 3.47E-02 -2.62E-02 -4.27E-01 1.64E-01 4.58E-01
85 singlet -67.813102 6.77 54578 183.226 3.93E-02 2.32E-01 4.22E-01 6.98E-02 4.87E-01
86 singlet -67.812211 6.79 54773 182.572 3.34E-01 -5.01E-01 -9.88E-01 8.85E-01 1.41
87 singlet -67.812098 6.79 54798 182.490 1.77E-01 2.04E-01 -7.84E-01 6.37E-01 1.03
88 singlet -67.811594 6.81 54909 182.122 7.69E-02 1.12E-02 4.46E-01 -5.11E-01 6.79E-01
89 singlet -67.811297 6.82 54974 181.906 8.88E-03 1.50E-01 -7.97E-02 -1.55E-01 2.30E-01
90 singlet -67.810964 6.82 55047 181.665 5.03E-02 3.87E-01 -1.78E-01 3.45E-01 5.48E-01
91 singlet -67.810538 6.84 55140 181.357 1.69E-02 4.47E-02 2.11E-01 -2.33E-01 3.18E-01
92 singlet -67.810119 6.85 55233 181.055 1.28E-02 2.61E-01 -5.52E-02 6.97E-02 2.76E-01
93 singlet -67.809939 6.85 55272 180.925 6.94E-03 -1.73E-01 5.06E-02 9.34E-02 2.03E-01
94 singlet -67.809804 6.86 55302 180.828 1.94E-02 4.92E-02 3.16E-01 -1.14E-01 3.40E-01
95 singlet -67.809002 6.88 55478 180.254 3.02E-02 -1.62E-01 -3.59E-01 1.54E-01 4.23E-01
96 singlet -67.808586 6.89 55569 179.959 9.60E-02 1.30E-01 6.31E-01 -3.91E-01 7.54E-01
97 singlet -67.808511 6.89 55585 179.905 1.28E-02 3.93E-03 -1.99E-01 1.90E-01 2.76E-01
98 singlet -67.808093 6.90 55677 179.609 7.94E-03 2.06E-01 -5.86E-02 2.95E-02 2.16E-01
99 singlet -67.807858 6.91 55729 179.442 4.34E-04 4.64E-02 -4.78E-03 1.95E-02 5.05E-02
100 singlet -67.807682 6.91 55767 179.318 3.96E-02 1.42E-01 3.79E-01 -2.64E-01 4.83E-01
101 singlet -67.807232 6.93 55866 179.001 2.81E-02 2.61E-01 -6.14E-02 3.06E-01 4.07E-01
102 singlet -67.807039 6.93 55909 178.865 7.38E-03 -1.02E-01 -5.18E-02 1.74E-01 2.08E-01
103 singlet -67.806562 6.94 56013 178.531 6.68E-03 -1.64E-01 -9.94E-02 4.98E-02 1.98E-01
104 singlet -67.805940 6.96 56150 178.097 1.92E-01 6.81E-01 -6.00E-01 5.51E-01 1.06
105 singlet -67.805419 6.98 56264 177.736 8.06E-02 -1.94E-01 3.30E-01 -5.69E-01 6.87E-01
106 singlet -67.805398 6.98 56269 177.721 5.67E-02 3.54E-01 -3.51E-01 2.87E-01 5.76E-01
107 singlet -67.805256 6.98 56300 177.622 1.14E-02 3.55E-02 2.11E-01 -1.44E-01 2.58E-01
108 singlet -67.805161 6.98 56321 177.556 1.63E-02 1.25E-02 3.08E-01 -2.28E-02 3.09E-01
109 singlet -67.804922 6.99 56373 177.391 1.17E-02 -2.09E-01 -7.20E-02 1.40E-01 2.62E-01
110 singlet -67.804363 7.00 56496 177.006 6.48E-02 -1.33E-01 5.12E-01 -3.11E-01 6.14E-01
111 singlet -67.803955 7.02 56585 176.726 6.55E-02 -9.96E-02 -4.11E-01 4.49E-01 6.17E-01
112 singlet -67.803430 7.03 56701 176.367 1.08E-02 1.37E-01 3.91E-02 -2.06E-01 2.51E-01
113 singlet -67.802695 7.05 56862 175.866 1.70E-02 -6.36E-02 1.69E-01 2.56E-01 3.13E-01
114 singlet -67.802429 7.06 56920 175.686 8.89E-03 8.00E-02 -1.92E-01 -9.03E-02 2.26E-01
115 singlet -67.802093 7.07 56994 175.459 4.29E-02 1.12E-01 -3.10E-01 -3.72E-01 4.97E-01
116 singlet -67.801530 7.08 57118 175.079 8.03E-03 -9.48E-02 1.85E-01 5.43E-02 2.15E-01
117 singlet -67.800977 7.10 57239 174.708 6.98E-03 1.39E-01 1.41E-01 -2.62E-02 2.00E-01
118 singlet -67.800559 7.11 57331 174.429 7.61E-03 3.00E-02 1.41E-01 -1.51E-01 2.09E-01
119 singlet -67.799932 7.13 57468 174.011 6.39E-04 -4.91E-02 -2.79E-02 -2.15E-02 6.04E-02
120 singlet -67.799769 7.13 57504 173.903 3.05E-03 6.22E-02 6.42E-02 9.74E-02 1.32E-01
121 singlet -67.799421 7.14 57580 173.672 6.87E-03 -7.98E-02 -1.69E-01 -6.39E-02 1.98E-01
122 singlet -67.799053 7.15 57661 173.429 1.05E-02 -4.35E-02 -1.20E-01 -2.09E-01 2.45E-01
123 singlet -67.797585 7.19 57983 172.465 1.09E-02 6.11E-02 8.06E-02 -2.27E-01 2.48E-01
124 singlet -67.797093 7.20 58091 172.144 2.44E-02 2.45E-01 9.29E-02 -2.64E-01 3.72E-01
125 singlet -67.796925 7.21 58128 172.035 6.75E-02 5.91E-01 1.65E-01 7.66E-02 6.18E-01
126 singlet -67.796128 7.23 58303 171.519 6.87E-03 1.12E-01 -2.82E-02 1.59E-01 1.97E-01
127 singlet -67.795467 7.25 58448 171.093 3.07E-03 9.14E-02 -6.14E-02 7.20E-02 1.31E-01
128 singlet -67.794838 7.26 58586 170.690 3.83E-03 1.36E-01 4.93E-02 2.36E-02 1.46E-01
129 singlet -67.794402 7.28 58682 170.412 1.70E-03 3.32E-02 -8.60E-02 3.27E-02 9.78E-02
130 singlet -67.794051 7.29 58759 170.188 5.35E-03 -2.64E-02 1.68E-01 -3.02E-02 1.73E-01
131 singlet -67.793385 7.30 58905 169.766 1.14E-02 2.50E-01 8.18E-03 3.67E-02 2.53E-01
132 singlet -67.792698 7.32 59056 169.333 2.20E-03 -2.52E-03 1.10E-01 3.60E-03 1.10E-01
133 singlet -67.791825 7.35 59248 168.785 4.20E-02 2.75E-01 3.79E-01 -1.14E-01 4.83E-01
134 singlet -67.791695 7.35 59276 168.704 1.95E-02 2.10E-01 2.53E-01 -3.41E-03 3.29E-01
135 singlet -67.791372 7.36 59347 168.502 1.14E-03 3.09E-03 7.74E-02 1.78E-02 7.95E-02
136 singlet -67.790992 7.37 59430 168.266 2.79E-02 3.79E-01 1.03E-01 2.25E-02 3.93E-01
137 singlet -67.790721 7.38 59490 168.098 1.24E-02 1.98E-01 -1.58E-01 -6.62E-02 2.62E-01
138 singlet -67.790567 7.38 59524 168.002 1.62E-02 -1.02E-01 6.24E-02 -2.74E-01 2.99E-01
139 singlet -67.790434 7.38 59553 167.920 3.96E-03 1.13E-01 -9.12E-02 -2.71E-02 1.47E-01
140 singlet -67.789555 7.41 59746 167.378 7.03E-03 7.73E-02 1.35E-01 1.20E-01 1.96E-01
141 singlet -67.789331 7.41 59795 167.240 1.33E-02 -2.23E-01 -1.45E-01 5.37E-02 2.71E-01
142 singlet -67.788719 7.43 59929 166.865 9.49E-03 2.25E-01 -1.94E-02 -3.09E-02 2.28E-01
143 singlet -67.788383 7.44 60003 166.660 3.98E-03 -2.33E-02 1.44E-01 -1.89E-02 1.47E-01
144 singlet -67.788335 7.44 60013 166.631 6.60E-03 7.35E-02 6.31E-02 1.63E-01 1.90E-01
145 singlet -67.787943 7.45 60100 166.392 6.76E-03 1.20E-01 -9.28E-02 1.18E-01 1.92E-01
146 singlet -67.787238 7.47 60254 165.965 4.66E-03 1.43E-01 6.98E-02 -1.12E-02 1.59E-01
147 singlet -67.787069 7.48 60291 165.863 1.86E-03 4.74E-02 7.32E-02 -5.06E-02 1.00E-01
148 singlet -67.786543 7.49 60407 165.546 7.97E-03 1.48E-01 1.29E-01 -6.66E-02 2.08E-01
149 singlet -67.786398 7.49 60439 165.459 2.36E-04 -3.29E-02 -9.39E-03 -1.06E-02 3.59E-02
150 singlet -67.786087 7.50 60507 165.272 5.50E-03 -3.25E-02 -1.69E-01 -1.43E-02 1.73E-01
151 singlet -67.785838 7.51 60561 165.123 4.58E-03 1.28E-01 -9.11E-02 8.47E-03 1.57E-01
152 singlet -67.785363 7.52 60666 164.839 2.82E-03 1.04E-02 1.19E-01 3.09E-02 1.23E-01
153 singlet -67.784764 7.54 60797 164.483 3.31E-03 -7.71E-02 3.91E-02 1.02E-01 1.33E-01
154 singlet -67.783982 7.56 60969 164.020 2.15E-03 8.85E-02 9.57E-03 -6.06E-02 1.07E-01
155 singlet -67.783863 7.56 60995 163.949 2.26E-03 -1.07E-01 2.49E-02 9.93E-03 1.10E-01
156 singlet -67.782440 7.60 61307 163.114 1.59E-02 -2.54E-01 1.36E-02 -1.44E-01 2.92E-01
157 singlet -67.782306 7.60 61337 163.036 6.07E-03 -1.10E-01 1.40E-01 -2.10E-02 1.80E-01
158 singlet -67.782133 7.61 61375 162.935 5.00E-03 -1.35E-02 1.56E-01 -4.72E-02 1.63E-01
159 singlet -67.781484 7.63 61517 162.558 7.13E-03 6.94E-02 -1.34E-01 1.24E-01 1.95E-01
160 singlet -67.781204 7.63 61579 162.396 7.31E-03 -1.79E-01 7.61E-02 3.50E-02 1.97E-01
161 singlet -67.781021 7.64 61619 162.290 2.88E-03 -1.17E-01 -9.70E-03 3.74E-02 1.24E-01
162 singlet -67.780780 7.65 61672 162.151 9.75E-03 7.43E-02 -4.45E-02 2.11E-01 2.28E-01
163 singlet -67.780252 7.66 61787 161.847 9.66E-03 2.23E-01 5.15E-03 -3.75E-02 2.26E-01
164 singlet -67.779959 7.67 61852 161.678 4.45E-02 -4.55E-01 -8.18E-02 1.51E-01 4.86E-01
165 singlet -67.779321 7.69 61992 161.313 7.22E-03 -7.41E-02 -1.46E-01 1.07E-01 1.95E-01
166 singlet -67.779213 7.69 62016 161.251 4.00E-02 2.30E-01 -3.99E-01 -2.39E-03 4.61E-01
167 singlet -67.778811 7.70 62104 161.023 4.74E-03 1.41E-01 6.46E-02 -2.85E-02 1.58E-01
168 singlet -67.778222 7.72 62233 160.688 1.52E-02 -1.18E-02 -2.83E-01 1.37E-02 2.83E-01
169 singlet -67.778007 7.72 62280 160.566 1.20E-03 -1.11E-02 3.30E-02 -7.17E-02 7.97E-02
170 singlet -67.777204 7.74 62457 160.113 6.66E-02 -5.64E-01 5.53E-02 -1.73E-01 5.92E-01
171 singlet -67.777129 7.75 62473 160.071 1.20E-02 5.62E-02 -2.45E-01 1.63E-02 2.52E-01
172 singlet -67.775825 7.78 62759 159.341 7.26E-03 -3.09E-02 1.74E-01 8.19E-02 1.95E-01
173 singlet -67.775591 7.79 62811 159.211 7.61E-03 -1.15E-01 1.58E-01 3.84E-02 1.99E-01
174 singlet -67.775513 7.79 62828 159.168 1.74E-03 2.60E-02 8.74E-02 -2.84E-02 9.55E-02
175 singlet -67.774791 7.81 62986 158.767 2.67E-02 -4.03E-02 -3.43E-01 1.42E-01 3.73E-01
176 singlet -67.774565 7.82 63036 158.642 3.55E-03 4.97E-02 3.43E-02 -1.22E-01 1.36E-01
177 singlet -67.774466 7.82 63057 158.587 1.34E-02 -2.02E-01 -1.33E-01 -1.06E-01 2.65E-01
178 singlet -67.773993 7.83 63161 158.327 1.77E-02 -2.99E-01 3.77E-02 3.56E-02 3.03E-01
179 singlet -67.773087 7.86 63360 157.830 6.02E-03 -2.06E-03 -1.12E-01 -1.36E-01 1.76E-01
180 singlet -67.772799 7.86 63423 157.673 5.46E-03 5.58E-02 7.44E-02 -1.40E-01 1.68E-01
181 singlet -67.772307 7.88 63531 157.404 1.41E-02 -6.62E-02 -1.79E-01 1.91E-01 2.70E-01
182 singlet -67.772166 7.88 63562 157.328 2.55E-03 -1.11E-01 -7.81E-03 2.66E-02 1.15E-01
183 singlet -67.772001 7.89 63598 157.238 8.34E-03 -1.53E-01 -1.35E-01 -3.66E-02 2.07E-01
184 singlet -67.771753 7.89 63653 157.104 1.89E-02 1.25E-01 2.24E-01 1.79E-01 3.13E-01
185 singlet -67.771523 7.90 63703 156.980 4.88E-03 -1.50E-01 -3.26E-03 5.06E-02 1.58E-01
186 singlet -67.771229 7.91 63768 156.821 4.35E-03 1.49E-01 1.59E-02 1.62E-03 1.49E-01
187 singlet -67.770779 7.92 63867 156.578 4.07E-03 7.14E-02 1.29E-04 1.26E-01 1.44E-01
188 singlet -67.770417 7.93 63946 156.384 4.64E-03 1.30E-01 4.06E-02 -7.21E-02 1.54E-01
189 singlet -67.770392 7.93 63951 156.370 8.17E-03 1.95E-01 5.02E-02 -3.50E-02 2.05E-01
190 singlet -67.769842 7.94 64072 156.075 1.60E-02 -1.78E-01 1.87E-02 2.23E-01 2.87E-01
191 singlet -67.769407 7.96 64168 155.843 2.72E-03 -9.57E-02 5.57E-02 -4.10E-02 1.18E-01
192 singlet -67.769263 7.96 64199 155.766 1.49E-02 2.30E-01 -1.48E-01 3.99E-02 2.77E-01
193 singlet -67.769181 7.96 64217 155.723 8.94E-03 -2.05E-01 -2.54E-02 -5.32E-02 2.14E-01
194 singlet -67.768968 7.97 64264 155.610 3.07E-02 3.61E-01 -1.61E-01 2.44E-02 3.96E-01
195 singlet -67.768698 7.97 64323 155.466 4.21E-03 1.98E-02 -8.86E-02 1.15E-01 1.46E-01
196 singlet -67.768205 7.99 64432 155.205 5.67E-03 -1.62E-01 4.94E-02 -8.24E-03 1.70E-01
197 singlet -67.768151 7.99 64443 155.176 1.46E-02 2.65E-01 5.68E-02 -2.89E-02 2.73E-01
198 singlet -67.768022 7.99 64472 155.109 2.06E-02 3.19E-01 -5.17E-02 2.29E-02 3.24E-01
199 singlet -67.767702 8.00 64542 154.940 1.36E-03 3.88E-02 6.11E-02 -4.12E-02 8.33E-02
200 singlet -67.767547 8.01 64576 154.858 1.75E-03 8.73E-02 2.57E-02 -2.55E-02 9.45E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.11Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 94a -1.1221 3.18
89a -6.7315 95a -0.9303 30.54
89a -6.7315 96a -0.7001 1.09
90a -6.7140 94a -1.1221 53.68
90a -6.7140 95a -0.9303 6.53
91a -6.6661 95a -0.9303 1.33
93a -6.1399 94a -1.1221 1.08

2 singlet∆E (eV): 4.11Osc. strength : 1.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 94a -1.1221 49.77
89a -6.7315 95a -0.9303 6.46
90a -6.7140 94a -1.1221 2.45
90a -6.7140 95a -0.9303 32.91
90a -6.7140 96a -0.7001 1.25
91a -6.6661 94a -1.1221 2.34
92a -6.3955 94a -1.1221 1.53
92a -6.3955 95a -0.9303 1.31

3 singlet∆E (eV): 4.28Osc. strength : 4.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1399 94a -1.1221 94.88

4 singlet∆E (eV): 4.53Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.3955 94a -1.1221 12.42
93a -6.1399 95a -0.9303 59.69
93a -6.1399 96a -0.7001 23.15

5 singlet∆E (eV): 4.59Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 94a -1.1221 1.22
90a -6.7140 94a -1.1221 1.06
91a -6.6661 94a -1.1221 1.11
92a -6.3955 94a -1.1221 79.65
93a -6.1399 95a -0.9303 5.42
93a -6.1399 96a -0.7001 7.35

6 singlet∆E (eV): 4.60Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.3955 95a -0.9303 1.02
93a -6.1399 95a -0.9303 29.31
93a -6.1399 96a -0.7001 63.29

7 singlet∆E (eV): 4.75Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6661 94a -1.1221 1.66
92a -6.3955 95a -0.9303 58.26
92a -6.3955 96a -0.7001 32.26
93a -6.1399 95a -0.9303 1.21
93a -6.1399 97a -0.5469 2.65

8 singlet∆E (eV): 4.77Osc. strength : 8.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 1.46
87a -7.4071 96a -0.7001 2.05
92a -6.3955 96a -0.7001 5.78
93a -6.1399 97a -0.5469 83.99

9 singlet∆E (eV): 4.85Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6661 97a -0.5469 1.09
92a -6.3955 95a -0.9303 33.14
92a -6.3955 96a -0.7001 54.81
92a -6.3955 97a -0.5469 1.26
93a -6.1399 97a -0.5469 3.44

10 singlet∆E (eV): 4.93Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 94a -1.1221 1.62
89a -6.7315 94a -1.1221 2.73
91a -6.6661 94a -1.1221 69.8
91a -6.6661 96a -0.7001 1.55
92a -6.3955 95a -0.9303 2.68
92a -6.3955 97a -0.5469 14.88

11 singlet∆E (eV): 4.95Osc. strength : 5.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6661 94a -1.1221 16.56
91a -6.6661 96a -0.7001 7.14
92a -6.3955 96a -0.7001 1.13
92a -6.3955 97a -0.5469 64.95

12 singlet∆E (eV): 5.03Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2122 97a -0.5469 1.84
89a -6.7315 95a -0.9303 1.41
91a -6.6661 95a -0.9303 57.8
91a -6.6661 96a -0.7001 28.1
92a -6.3955 97a -0.5469 4.17

13 singlet∆E (eV): 5.11Osc. strength : 9.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2122 96a -0.7001 1.23
89a -6.7315 95a -0.9303 1.39
91a -6.6661 95a -0.9303 30.74
91a -6.6661 96a -0.7001 46.94
91a -6.6661 97a -0.5469 6.8
92a -6.3955 97a -0.5469 4.47
93a -6.1399 97a -0.5469 1.59

14 singlet∆E (eV): 5.11Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 96a -0.7001 13.25
89a -6.7315 97a -0.5469 23.68
90a -6.7140 95a -0.9303 3.2
90a -6.7140 96a -0.7001 53.05
91a -6.6661 97a -0.5469 2.19

15 singlet∆E (eV): 5.12Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 95a -0.9303 3.04
89a -6.7315 96a -0.7001 46.73
89a -6.7315 97a -0.5469 2.05
90a -6.7140 95a -0.9303 1.35
90a -6.7140 96a -0.7001 6.3
90a -6.7140 97a -0.5469 34.29
91a -6.6661 97a -0.5469 2.24
92a -6.3955 97a -0.5469 1.56

16 singlet∆E (eV): 5.20Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6661 95a -0.9303 1.18
91a -6.6661 97a -0.5469 1.44
91a -6.6661 99a 0.1126 2.77
92a -6.3955 98a -0.1427 1.29
93a -6.1399 98a -0.1427 88.21

17 singlet∆E (eV): 5.22Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2122 96a -0.7001 4.27
89a -6.7315 97a -0.5469 4.55
91a -6.6661 96a -0.7001 5.15
91a -6.6661 97a -0.5469 71.93
92a -6.3955 96a -0.7001 1.06
92a -6.3955 97a -0.5469 2.24
93a -6.1399 98a -0.1427 1.66

18 singlet∆E (eV): 5.26Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 94a -1.1221 31.11
89a -6.7315 95a -0.9303 23.61
90a -6.7140 94a -1.1221 10.34
90a -6.7140 95a -0.9303 30.88
91a -6.6661 94a -1.1221 1.02

19 singlet∆E (eV): 5.27Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 94a -1.1221 9.74
89a -6.7315 95a -0.9303 30.76
89a -6.7315 97a -0.5469 1.01
90a -6.7140 94a -1.1221 30.01
90a -6.7140 95a -0.9303 22.66
90a -6.7140 96a -0.7001 1.1
90a -6.7140 97a -0.5469 1.64

20 singlet∆E (eV): 5.39Osc. strength : 3.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 95a -0.9303 8.82
88a -7.2122 94a -1.1221 82.48

21 singlet∆E (eV): 5.42Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6661 98a -0.1427 13.42
92a -6.3955 98a -0.1427 26.44
92a -6.3955 99a 0.1126 4.45
93a -6.1399 99a 0.1126 49.49

22 singlet∆E (eV): 5.51Osc. strength : 6.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 94a -1.1221 36.4
88a -7.2122 95a -0.9303 26.82
91a -6.6661 98a -0.1427 1.52
92a -6.3955 98a -0.1427 13.3
92a -6.3955 101a 0.3247 1.01
93a -6.1399 99a 0.1126 7.73
93a -6.1399 100a 0.2422 2.31

23 singlet∆E (eV): 5.52Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 94a -1.1221 15.99
88a -7.2122 95a -0.9303 10.34
91a -6.6661 98a -0.1427 3.58
92a -6.3955 98a -0.1427 30.5
92a -6.3955 101a 0.3247 4.07
92a -6.3955 102a 0.3826 2.17
93a -6.1399 99a 0.1126 11.41
93a -6.1399 100a 0.2422 9.68
93a -6.1399 101a 0.3247 1.57
93a -6.1399 102a 0.3826 2.88

24 singlet∆E (eV): 5.56Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6661 98a -0.1427 5.2
92a -6.3955 98a -0.1427 4.08
92a -6.3955 100a 0.2422 5.06
93a -6.1399 100a 0.2422 69.25
93a -6.1399 101a 0.3247 7.65

25 singlet∆E (eV): 5.59Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 96a -0.7001 21.99
89a -6.7315 97a -0.5469 14.09
90a -6.7140 96a -0.7001 20.12
90a -6.7140 97a -0.5469 37.56

26 singlet∆E (eV): 5.62Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 96a -0.7001 10.07
89a -6.7315 97a -0.5469 46.5
89a -6.7315 98a -0.1427 3.62
89a -6.7315 99a 0.1126 1.4
90a -6.7140 96a -0.7001 12.68
90a -6.7140 97a -0.5469 17.31
90a -6.7140 98a -0.1427 1.96
90a -6.7140 99a 0.1126 1.36
91a -6.6661 97a -0.5469 1.09

27 singlet∆E (eV): 5.66Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 98a -0.1427 8
89a -6.7315 99a 0.1126 18.91
89a -6.7315 100a 0.2422 1.15
90a -6.7140 97a -0.5469 1.65
90a -6.7140 98a -0.1427 45.03
90a -6.7140 99a 0.1126 11.43
90a -6.7140 101a 0.3247 1.11
90a -6.7140 102a 0.3826 1.01
90a -6.7140 103a 0.6611 1.57
91a -6.6661 98a -0.1427 1.38

28 singlet∆E (eV): 5.66Osc. strength : 7.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 96a -0.7001 1.01
89a -6.7315 97a -0.5469 5.69
89a -6.7315 98a -0.1427 37.46
89a -6.7315 99a 0.1126 7.05
89a -6.7315 100a 0.2422 1.24
89a -6.7315 102a 0.3826 1.73
89a -6.7315 103a 0.6611 1.02
90a -6.7140 96a -0.7001 1.53
90a -6.7140 97a -0.5469 1.69
90a -6.7140 98a -0.1427 7.42

29 singlet∆E (eV): 5.70Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 94a -1.1221 33.4
88a -7.2122 95a -0.9303 48.74
88a -7.2122 96a -0.7001 9.85
91a -6.6661 94a -1.1221 1.57

30 singlet∆E (eV): 5.77Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 95a -0.9303 6.05
88a -7.2122 98a -0.1427 1.05
91a -6.6661 99a 0.1126 1.39
92a -6.3955 99a 0.1126 2.18
93a -6.1399 100a 0.2422 2.26
93a -6.1399 101a 0.3247 38.87
93a -6.1399 102a 0.3826 39.93

31 singlet∆E (eV): 5.79Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 94a -1.1221 2.22
87a -7.4071 95a -0.9303 16.92
87a -7.4071 97a -0.5469 2.7
88a -7.2122 94a -1.1221 3.12
88a -7.2122 95a -0.9303 3.82
88a -7.2122 96a -0.7001 38.26
88a -7.2122 97a -0.5469 1.69
91a -6.6661 97a -0.5469 1.55
91a -6.6661 98a -0.1427 3.46
92a -6.3955 98a -0.1427 2.87

32 singlet∆E (eV): 5.79Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 94a -1.1221 5.77
87a -7.4071 95a -0.9303 39.1
87a -7.4071 97a -0.5469 2.23
88a -7.2122 94a -1.1221 4.38
88a -7.2122 95a -0.9303 2.03
88a -7.2122 96a -0.7001 28.25
92a -6.3955 98a -0.1427 1.61
93a -6.1399 101a 0.3247 7.45

33 singlet∆E (eV): 5.80Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 95a -0.9303 15.97
88a -7.2122 94a -1.1221 1.49
88a -7.2122 96a -0.7001 4.98
89a -6.7315 98a -0.1427 1.25
91a -6.6661 98a -0.1427 12.74
92a -6.3955 98a -0.1427 5.39
92a -6.3955 99a 0.1126 3.65
92a -6.3955 100a 0.2422 1.1
92a -6.3955 101a 0.3247 5.55
92a -6.3955 102a 0.3826 2.41

34 singlet∆E (eV): 5.84Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 95a -0.9303 2.97
88a -7.2122 98a -0.1427 4.86
89a -6.7315 98a -0.1427 1.91
90a -6.7140 99a 0.1126 1
91a -6.6661 98a -0.1427 2.26
91a -6.6661 99a 0.1126 6.8
92a -6.3955 98a -0.1427 6.37
92a -6.3955 99a 0.1126 34.56
92a -6.3955 104a 0.7371 1.03
93a -6.1399 99a 0.1126 2.54

35 singlet∆E (eV): 5.90Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2122 98a -0.1427 1.17
89a -6.7315 98a -0.1427 1.81
91a -6.6661 98a -0.1427 40.35
91a -6.6661 99a 0.1126 4.8
92a -6.3955 99a 0.1126 12.94
92a -6.3955 102a 0.3826 1.05
93a -6.1399 99a 0.1126 5.11
93a -6.1399 100a 0.2422 1.42
93a -6.1399 101a 0.3247 6.68
93a -6.1399 102a 0.3826 14.23

36 singlet∆E (eV): 5.95Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 94a -1.1221 11.18
85a -8.3521 95a -0.9303 1.3
85a -8.3521 96a -0.7001 20.49
85a -8.3521 97a -0.5469 18.76
87a -7.4071 95a -0.9303 1.61
87a -7.4071 96a -0.7001 10.47
87a -7.4071 97a -0.5469 1.77
88a -7.2122 98a -0.1427 1.63
91a -6.6661 99a 0.1126 3.3
91a -6.6661 100a 0.2422 1.45

37 singlet∆E (eV): 5.96Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 96a -0.7001 1.39
85a -8.3521 94a -1.1221 4.17
85a -8.3521 96a -0.7001 5.96
85a -8.3521 97a -0.5469 8.4
87a -7.4071 96a -0.7001 2.5
88a -7.2122 97a -0.5469 3.62
88a -7.2122 98a -0.1427 2.84
91a -6.6661 99a 0.1126 4.96
91a -6.6661 100a 0.2422 4.4
92a -6.3955 98a -0.1427 1.12

38 singlet∆E (eV): 5.98Osc. strength : 2.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 9.07
83a -8.4683 95a -0.9303 3.89
83a -8.4683 96a -0.7001 1.5
84a -8.3984 95a -0.9303 2.49
84a -8.3984 96a -0.7001 1.25
85a -8.3521 96a -0.7001 1.56
85a -8.3521 97a -0.5469 3.99
87a -7.4071 96a -0.7001 22.52
88a -7.2122 97a -0.5469 36.12
91a -6.6661 98a -0.1427 1.19

39 singlet∆E (eV): 5.99Osc. strength : 5.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 96a -0.7001 2.79
83a -8.4683 97a -0.5469 2.45
84a -8.3984 94a -1.1221 4.84
84a -8.3984 95a -0.9303 1.19
84a -8.3984 96a -0.7001 10.76
84a -8.3984 97a -0.5469 6.56
85a -8.3521 96a -0.7001 6.56
87a -7.4071 96a -0.7001 29.59
87a -7.4071 97a -0.5469 5.5
88a -7.2122 96a -0.7001 2.26

40 singlet∆E (eV): 6.02Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 96a -0.7001 1.21
84a -8.3984 96a -0.7001 3.03
85a -8.3521 97a -0.5469 1.15
87a -7.4071 96a -0.7001 4.9
87a -7.4071 100a 0.2422 1.53
88a -7.2122 97a -0.5469 1.21
91a -6.6661 99a 0.1126 2.73
91a -6.6661 100a 0.2422 18.84
92a -6.3955 99a 0.1126 3.26
92a -6.3955 100a 0.2422 25.58

41 singlet∆E (eV): 6.02Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 2.14
83a -8.4683 96a -0.7001 6.87
83a -8.4683 97a -0.5469 2.75
84a -8.3984 94a -1.1221 3.8
84a -8.3984 95a -0.9303 1.15
84a -8.3984 96a -0.7001 20.01
84a -8.3984 97a -0.5469 8.17
85a -8.3521 94a -1.1221 2.29
85a -8.3521 96a -0.7001 1.21
85a -8.3521 97a -0.5469 2.05

42 singlet∆E (eV): 6.04Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2122 98a -0.1427 3.09
91a -6.6661 98a -0.1427 5.55
91a -6.6661 99a 0.1126 19.46
91a -6.6661 101a 0.3247 1.38
92a -6.3955 99a 0.1126 4.11
92a -6.3955 100a 0.2422 7.9
92a -6.3955 101a 0.3247 21.12
92a -6.3955 105a 0.8043 1.08
93a -6.1399 101a 0.3247 1.83
93a -6.1399 102a 0.3826 3.96

43 singlet∆E (eV): 6.06Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6661 100a 0.2422 1.46
91a -6.6661 101a 0.3247 1.59
92a -6.3955 101a 0.3247 18.47
92a -6.3955 102a 0.3826 55.7
92a -6.3955 103a 0.6611 1.05
92a -6.3955 106a 0.8667 1.64
93a -6.1399 103a 0.6611 6.66
93a -6.1399 106a 0.8667 2.51

44 singlet∆E (eV): 6.10Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 1.36
83a -8.4683 94a -1.1221 3.26
85a -8.3521 96a -0.7001 2.15
85a -8.3521 97a -0.5469 1.15
86a -8.0659 94a -1.1221 2.52
87a -7.4071 96a -0.7001 1.89
87a -7.4071 97a -0.5469 71.46
88a -7.2122 96a -0.7001 4.61
88a -7.2122 97a -0.5469 2.77
91a -6.6661 97a -0.5469 2.64

45 singlet∆E (eV): 6.13Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.6661 99a 0.1126 7.87
91a -6.6661 100a 0.2422 1.46
91a -6.6661 101a 0.3247 9.34
91a -6.6661 102a 0.3826 3.18
92a -6.3955 100a 0.2422 5.69
92a -6.3955 102a 0.3826 6.87
92a -6.3955 106a 0.8667 2.37
93a -6.1399 103a 0.6611 36.79
93a -6.1399 104a 0.7371 12.22
93a -6.1399 105a 0.8043 2.17

46 singlet∆E (eV): 6.19Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 98a -0.1427 11.74
88a -7.2122 98a -0.1427 2
88a -7.2122 99a 0.1126 10.5
90a -6.7140 98a -0.1427 1.8
91a -6.6661 99a 0.1126 4.25
91a -6.6661 101a 0.3247 2.82
91a -6.6661 102a 0.3826 8.01
91a -6.6661 103a 0.6611 2.42
91a -6.6661 104a 0.7371 1.91
92a -6.3955 99a 0.1126 2.37

47 singlet∆E (eV): 6.21Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 1.52
83a -8.4683 95a -0.9303 1.16
85a -8.3521 94a -1.1221 40.01
85a -8.3521 95a -0.9303 25.24
85a -8.3521 96a -0.7001 6.7
85a -8.3521 97a -0.5469 9.59
86a -8.0659 94a -1.1221 4.9

48 singlet∆E (eV): 6.23Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 94a -1.1221 2.14
87a -7.4071 100a 0.2422 1.01
91a -6.6661 99a 0.1126 9.89
91a -6.6661 100a 0.2422 15.16
91a -6.6661 101a 0.3247 3.89
91a -6.6661 102a 0.3826 3.29
92a -6.3955 100a 0.2422 13.69
92a -6.3955 106a 0.8667 1.6
93a -6.1399 98a -0.1427 1.27
93a -6.1399 103a 0.6611 1.51

49 singlet∆E (eV): 6.24Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 94a -1.1221 3.39
89a -6.7315 98a -0.1427 3.38
89a -6.7315 99a 0.1126 16.42
89a -6.7315 105a 0.8043 1.69
90a -6.7140 98a -0.1427 24.92
90a -6.7140 99a 0.1126 9.58
90a -6.7140 102a 0.3826 1.1
90a -6.7140 103a 0.6611 4.49
90a -6.7140 104a 0.7371 1.29
90a -6.7140 105a 0.8043 1.09

50 singlet∆E (eV): 6.25Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 94a -1.1221 3.67
84a -8.3984 95a -0.9303 2.82
85a -8.3521 94a -1.1221 2.27
86a -8.0659 94a -1.1221 2.79
89a -6.7315 98a -0.1427 13.36
89a -6.7315 103a 0.6611 1.49
90a -6.7140 99a 0.1126 13.78
91a -6.6661 99a 0.1126 1.85
91a -6.6661 100a 0.2422 10.97
91a -6.6661 103a 0.6611 1.23

51 singlet∆E (eV): 6.25Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 5.87
83a -8.4683 95a -0.9303 4.14
84a -8.3984 94a -1.1221 13.41
84a -8.3984 95a -0.9303 8.63
84a -8.3984 96a -0.7001 3.62
84a -8.3984 97a -0.5469 2.38
85a -8.3521 94a -1.1221 3.2
86a -8.0659 94a -1.1221 15.77
87a -7.4071 98a -0.1427 1.09
89a -6.7315 98a -0.1427 6.01

52 singlet∆E (eV): 6.26Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 98a -0.1427 14.36
89a -6.7315 99a 0.1126 14.37
89a -6.7315 100a 0.2422 1.7
89a -6.7315 102a 0.3826 1.26
89a -6.7315 103a 0.6611 2.41
89a -6.7315 104a 0.7371 1.59
90a -6.7140 98a -0.1427 7.56
90a -6.7140 99a 0.1126 10.26
90a -6.7140 102a 0.3826 1.09
90a -6.7140 103a 0.6611 1.49

53 singlet∆E (eV): 6.28Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 94a -1.1221 1.81
86a -8.0659 94a -1.1221 26.14
87a -7.4071 97a -0.5469 1.02
89a -6.7315 99a 0.1126 3.6
90a -6.7140 98a -0.1427 2.1
91a -6.6661 102a 0.3826 5.46
91a -6.6661 107a 0.9525 1.79
91a -6.6661 108a 1.0269 1.23
92a -6.3955 101a 0.3247 1.82
93a -6.1399 106a 0.8667 17.98

54 singlet∆E (eV): 6.30Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 2.59
83a -8.4683 95a -0.9303 1.61
84a -8.3984 94a -1.1221 14.67
84a -8.3984 95a -0.9303 4.27
84a -8.3984 96a -0.7001 1.13
85a -8.3521 95a -0.9303 2.39
86a -8.0659 94a -1.1221 23.37
86a -8.0659 95a -0.9303 1.62
87a -7.4071 97a -0.5469 2.13
88a -7.2122 98a -0.1427 1.28

55 singlet∆E (eV): 6.31Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 94a -1.1221 7.1
84a -8.3984 95a -0.9303 1.82
85a -8.3521 95a -0.9303 2.38
86a -8.0659 94a -1.1221 7.33
91a -6.6661 102a 0.3826 5.94
91a -6.6661 103a 0.6611 1.18
91a -6.6661 106a 0.8667 1.28
91a -6.6661 108a 1.0269 2.04
92a -6.3955 99a 0.1126 1.1
92a -6.3955 103a 0.6611 4.16

56 singlet∆E (eV): 6.32Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 98a -0.1427 5.39
87a -7.4071 99a 0.1126 2.3
88a -7.2122 98a -0.1427 22.14
88a -7.2122 99a 0.1126 4.37
91a -6.6661 99a 0.1126 8.05
91a -6.6661 100a 0.2422 1.66
91a -6.6661 101a 0.3247 3.62
91a -6.6661 108a 1.0269 1.47
92a -6.3955 107a 0.9525 3.32
92a -6.3955 108a 1.0269 2.33

57 singlet∆E (eV): 6.34Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 98a -0.1427 11.99
87a -7.4071 99a 0.1126 4.26
88a -7.2122 98a -0.1427 24.68
88a -7.2122 99a 0.1126 4.02
89a -6.7315 103a 0.6611 2.04
90a -6.7140 100a 0.2422 2.21
90a -6.7140 101a 0.3247 1.87
91a -6.6661 99a 0.1126 1.79
91a -6.6661 102a 0.3826 1.83
91a -6.6661 104a 0.7371 1.2

58 singlet∆E (eV): 6.37Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 99a 0.1126 11.46
89a -6.7315 100a 0.2422 17.2
89a -6.7315 101a 0.3247 5.05
89a -6.7315 102a 0.3826 6.23
89a -6.7315 105a 0.8043 5.04
89a -6.7315 107a 0.9525 5.19
89a -6.7315 108a 1.0269 1.27
90a -6.7140 99a 0.1126 2.49
90a -6.7140 100a 0.2422 2
90a -6.7140 103a 0.6611 8.93

59 singlet∆E (eV): 6.37Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2122 98a -0.1427 6.35
89a -6.7315 101a 0.3247 1.91
89a -6.7315 103a 0.6611 7.94
89a -6.7315 108a 1.0269 4.66
90a -6.7140 99a 0.1126 10.08
90a -6.7140 100a 0.2422 18.94
90a -6.7140 101a 0.3247 6.45
90a -6.7140 102a 0.3826 5.22
90a -6.7140 103a 0.6611 5.05
90a -6.7140 105a 0.8043 2.82

60 singlet∆E (eV): 6.38Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2122 98a -0.1427 2.05
90a -6.7140 100a 0.2422 1.14
90a -6.7140 101a 0.3247 1.21
91a -6.6661 99a 0.1126 2.55
91a -6.6661 101a 0.3247 1.47
92a -6.3955 101a 0.3247 5.43
92a -6.3955 104a 0.7371 3.14
92a -6.3955 105a 0.8043 2.41
92a -6.3955 106a 0.8667 4.18
92a -6.3955 107a 0.9525 1.6

61 singlet∆E (eV): 6.41Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 99a 0.1126 3.61
89a -6.7315 105a 0.8043 2.59
89a -6.7315 107a 0.9525 6.47
90a -6.7140 101a 0.3247 2.12
90a -6.7140 103a 0.6611 1.09
90a -6.7140 104a 0.7371 1.75
90a -6.7140 105a 0.8043 1.27
90a -6.7140 108a 1.0269 6.22
91a -6.6661 100a 0.2422 2.5
91a -6.6661 101a 0.3247 31.61

62 singlet∆E (eV): 6.41Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 98a -0.1427 5.39
88a -7.2122 98a -0.1427 1.09
88a -7.2122 99a 0.1126 2.55
89a -6.7315 107a 0.9525 1.21
92a -6.3955 103a 0.6611 5.76
92a -6.3955 105a 0.8043 5.14
93a -6.1399 104a 0.7371 1.87
93a -6.1399 106a 0.8667 3.11
93a -6.1399 108a 1.0269 10.37
93a -6.1399 109a 1.0545 46.34

63 singlet∆E (eV): 6.43Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 98a -0.1427 1.39
89a -6.7315 101a 0.3247 6.34
89a -6.7315 104a 0.7371 7.23
89a -6.7315 105a 0.8043 1.57
89a -6.7315 106a 0.8667 2.84
89a -6.7315 108a 1.0269 10.76
90a -6.7140 99a 0.1126 1.23
90a -6.7140 100a 0.2422 13.1
90a -6.7140 101a 0.3247 10.16
90a -6.7140 102a 0.3826 5.31

64 singlet∆E (eV): 6.44Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 1.36
87a -7.4071 98a -0.1427 1.76
88a -7.2122 98a -0.1427 2.95
89a -6.7315 100a 0.2422 5.1
89a -6.7315 101a 0.3247 6.49
89a -6.7315 102a 0.3826 4.44
89a -6.7315 107a 0.9525 2.81
89a -6.7315 108a 1.0269 1.06
90a -6.7140 100a 0.2422 6.63
90a -6.7140 105a 0.8043 3.05

65 singlet∆E (eV): 6.45Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 98a -0.1427 4.62
88a -7.2122 99a 0.1126 1.37
89a -6.7315 100a 0.2422 28.03
89a -6.7315 101a 0.3247 1.44
89a -6.7315 104a 0.7371 1.99
89a -6.7315 105a 0.8043 2.76
89a -6.7315 107a 0.9525 6.01
90a -6.7140 102a 0.3826 1.54
90a -6.7140 104a 0.7371 2.26
90a -6.7140 106a 0.8667 1.41

66 singlet∆E (eV): 6.46Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 3.6
86a -8.0659 95a -0.9303 1.56
87a -7.4071 98a -0.1427 1.46
89a -6.7315 100a 0.2422 8.86
89a -6.7315 101a 0.3247 10.09
89a -6.7315 103a 0.6611 1.84
90a -6.7140 100a 0.2422 26.21
90a -6.7140 101a 0.3247 16.88
90a -6.7140 102a 0.3826 1.98
91a -6.6661 102a 0.3826 4.33

67 singlet∆E (eV): 6.47Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 1.06
83a -8.4683 94a -1.1221 8.54
84a -8.3984 95a -0.9303 1
86a -8.0659 94a -1.1221 3.32
86a -8.0659 95a -0.9303 60.22
86a -8.0659 96a -0.7001 8.32
92a -6.3955 103a 0.6611 4.42

68 singlet∆E (eV): 6.48Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 3.44
87a -7.4071 98a -0.1427 4.26
88a -7.2122 99a 0.1126 2.19
91a -6.6661 101a 0.3247 2.22
91a -6.6661 102a 0.3826 2.92
91a -6.6661 104a 0.7371 1.27
91a -6.6661 105a 0.8043 1.82
92a -6.3955 103a 0.6611 23.98
92a -6.3955 104a 0.7371 5.71
92a -6.3955 106a 0.8667 15.93

69 singlet∆E (eV): 6.49Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 3.19
83a -8.4683 94a -1.1221 21.39
84a -8.3984 94a -1.1221 9.66
86a -8.0659 94a -1.1221 1.47
86a -8.0659 95a -0.9303 12.26
86a -8.0659 96a -0.7001 3.15
87a -7.4071 97a -0.5469 1.7
89a -6.7315 100a 0.2422 10.1
89a -6.7315 101a 0.3247 4.74
91a -6.6661 101a 0.3247 2.9

70 singlet∆E (eV): 6.50Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 6.1
84a -8.3984 94a -1.1221 2.31
86a -8.0659 95a -0.9303 2.27
89a -6.7315 99a 0.1126 1.12
89a -6.7315 100a 0.2422 13.91
89a -6.7315 101a 0.3247 13.84
89a -6.7315 102a 0.3826 5.66
89a -6.7315 106a 0.8667 1.09
90a -6.7140 100a 0.2422 17.48
90a -6.7140 101a 0.3247 8.76

71 singlet∆E (eV): 6.51Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 3.78
84a -8.3984 94a -1.1221 1.44
89a -6.7315 100a 0.2422 1.2
89a -6.7315 101a 0.3247 4.23
89a -6.7315 102a 0.3826 2.21
91a -6.6661 101a 0.3247 8.8
91a -6.6661 102a 0.3826 8.18
92a -6.3955 103a 0.6611 6.92
92a -6.3955 104a 0.7371 27.07
92a -6.3955 105a 0.8043 2.05

72 singlet∆E (eV): 6.56Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 1.79
89a -6.7315 99a 0.1126 1.46
89a -6.7315 101a 0.3247 5.94
89a -6.7315 102a 0.3826 6.11
89a -6.7315 104a 0.7371 1.41
89a -6.7315 107a 0.9525 2.76
90a -6.7140 99a 0.1126 1.04
90a -6.7140 101a 0.3247 23.74
90a -6.7140 102a 0.3826 24.45
90a -6.7140 104a 0.7371 1.93

73 singlet∆E (eV): 6.56Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.7315 101a 0.3247 2.32
89a -6.7315 102a 0.3826 1.64
89a -6.7315 105a 0.8043 1.09
90a -6.7140 102a 0.3826 12.52
91a -6.6661 101a 0.3247 1.2
91a -6.6661 102a 0.3826 1.54
91a -6.6661 104a 0.7371 1.48
92a -6.3955 102a 0.3826 2.52
92a -6.3955 103a 0.6611 14.51
92a -6.3955 104a 0.7371 1.72

74 singlet∆E (eV): 6.58Osc. strength : 5.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 96a -0.7001 1.01
89a -6.7315 100a 0.2422 2.74
89a -6.7315 101a 0.3247 10.51
89a -6.7315 102a 0.3826 32.84
89a -6.7315 106a 0.8667 2.5
90a -6.7140 99a 0.1126 1.49
90a -6.7140 100a 0.2422 1.13
90a -6.7140 101a 0.3247 2.1
90a -6.7140 102a 0.3826 10.17
90a -6.7140 107a 0.9525 1.25

75 singlet∆E (eV): 6.59Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 95a -0.9303 2.22
86a -8.0659 96a -0.7001 13.08
88a -7.2122 101a 0.3247 1.32
88a -7.2122 102a 0.3826 1.15
89a -6.7315 102a 0.3826 11.39
90a -6.7140 102a 0.3826 2.76
91a -6.6661 102a 0.3826 2.51
91a -6.6661 103a 0.6611 4.45
92a -6.3955 104a 0.7371 7.62
92a -6.3955 105a 0.8043 10.93

76 singlet∆E (eV): 6.59Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 95a -0.9303 9.43
86a -8.0659 96a -0.7001 64.4
86a -8.0659 97a -0.5469 1.79
91a -6.6661 103a 0.6611 1.15
92a -6.3955 104a 0.7371 2.33
92a -6.3955 105a 0.8043 5.23
92a -6.3955 106a 0.8667 1.55
92a -6.3955 108a 1.0269 1.4

77 singlet∆E (eV): 6.66Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 4.83
84a -8.3984 94a -1.1221 1.21
84a -8.3984 95a -0.9303 4.52
85a -8.3521 94a -1.1221 5.54
85a -8.3521 95a -0.9303 13.84
85a -8.3521 97a -0.5469 2.48
86a -8.0659 96a -0.7001 1.95
87a -7.4071 96a -0.7001 1.03
89a -6.7315 102a 0.3826 1.82
91a -6.6661 102a 0.3826 1.72

78 singlet∆E (eV): 6.67Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 94a -1.1221 2.38
84a -8.3984 94a -1.1221 1.66
85a -8.3521 94a -1.1221 15.75
85a -8.3521 95a -0.9303 39.31
85a -8.3521 97a -0.5469 3.26
86a -8.0659 97a -0.5469 6.75
91a -6.6661 103a 0.6611 2.67
91a -6.6661 104a 0.7371 1.3
93a -6.1399 110a 1.2660 5.07
93a -6.1399 111a 1.3181 6.26

79 singlet∆E (eV): 6.68Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 94a -1.1221 1.34
85a -8.3521 95a -0.9303 2.68
87a -7.4071 98a -0.1427 2.21
88a -7.2122 100a 0.2422 2.92
88a -7.2122 101a 0.3247 2.47
88a -7.2122 102a 0.3826 1.25
91a -6.6661 101a 0.3247 1.06
91a -6.6661 103a 0.6611 18
91a -6.6661 105a 0.8043 3.19
91a -6.6661 106a 0.8667 1.05

80 singlet∆E (eV): 6.70Osc. strength : 8.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 2.3
83a -8.4683 94a -1.1221 5.89
83a -8.4683 95a -0.9303 1.88
83a -8.4683 97a -0.5469 1.52
84a -8.3984 94a -1.1221 11.6
84a -8.3984 95a -0.9303 33.04
84a -8.3984 97a -0.5469 3.56
85a -8.3521 95a -0.9303 4.47
86a -8.0659 97a -0.5469 12.47
87a -7.4071 98a -0.1427 1.73

81 singlet∆E (eV): 6.71Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 95a -0.9303 1.22
84a -8.3984 94a -1.1221 2.02
84a -8.3984 95a -0.9303 5.99
86a -8.0659 97a -0.5469 6.79
87a -7.4071 98a -0.1427 12.66
88a -7.2122 99a 0.1126 7.88
88a -7.2122 100a 0.2422 2.15
91a -6.6661 103a 0.6611 7
91a -6.6661 104a 0.7371 4.29
91a -6.6661 105a 0.8043 2.87

82 singlet∆E (eV): 6.72Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 3.84
83a -8.4683 95a -0.9303 6.14
84a -8.3984 94a -1.1221 3.6
84a -8.3984 95a -0.9303 9.58
85a -8.3521 94a -1.1221 2.59
86a -8.0659 95a -0.9303 1.06
86a -8.0659 97a -0.5469 34.04
87a -7.4071 98a -0.1427 2.52
91a -6.6661 103a 0.6611 1.99
91a -6.6661 104a 0.7371 9.52

83 singlet∆E (eV): 6.74Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 97a -0.5469 1.5
87a -7.4071 98a -0.1427 1.17
88a -7.2122 99a 0.1126 3.19
88a -7.2122 100a 0.2422 1.05
88a -7.2122 107a 0.9525 1.27
88a -7.2122 108a 1.0269 1.07
91a -6.6661 104a 0.7371 1.32
91a -6.6661 107a 0.9525 1.74
92a -6.3955 105a 0.8043 9.21
92a -6.3955 107a 0.9525 11.38

84 singlet∆E (eV): 6.74Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 95a -0.9303 1.49
86a -8.0659 97a -0.5469 12.84
87a -7.4071 98a -0.1427 9.38
87a -7.4071 99a 0.1126 1.62
88a -7.2122 99a 0.1126 25.5
88a -7.2122 100a 0.2422 3.79
91a -6.6661 98a -0.1427 1.35
91a -6.6661 106a 0.8667 1.81
91a -6.6661 107a 0.9525 1
91a -6.6661 109a 1.0545 1.56

85 singlet∆E (eV): 6.77Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 97a -0.5469 6.54
86a -8.0659 100a 0.2422 1.26
87a -7.4071 98a -0.1427 3.81
87a -7.4071 99a 0.1126 4.29
88a -7.2122 98a -0.1427 1.26
88a -7.2122 100a 0.2422 8.17
88a -7.2122 102a 0.3826 1.7
91a -6.6661 103a 0.6611 3.43
91a -6.6661 104a 0.7371 9.58
91a -6.6661 105a 0.8043 3.15

86 singlet∆E (eV): 6.79Osc. strength : 3.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 8.64
83a -8.4683 95a -0.9303 5.15
83a -8.4683 96a -0.7001 1.88
84a -8.3984 96a -0.7001 1.46
85a -8.3521 94a -1.1221 1.04
86a -8.0659 97a -0.5469 2.22
87a -7.4071 96a -0.7001 1.52
88a -7.2122 100a 0.2422 1.08
88a -7.2122 102a 0.3826 1.17
89a -6.7315 102a 0.3826 1.23

87 singlet∆E (eV): 6.79Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 11.64
87a -7.4071 96a -0.7001 1.16
88a -7.2122 99a 0.1126 8.35
89a -6.7315 103a 0.6611 4.07
90a -6.7140 101a 0.3247 2.39
90a -6.7140 103a 0.6611 3.56
90a -6.7140 106a 0.8667 1.07
91a -6.6661 103a 0.6611 7.35
91a -6.6661 106a 0.8667 1.4
91a -6.6661 108a 1.0269 3.39

88 singlet∆E (eV): 6.81Osc. strength : 7.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 9.44
87a -7.4071 99a 0.1126 3.91
87a -7.4071 100a 0.2422 1.69
88a -7.2122 100a 0.2422 28.19
88a -7.2122 102a 0.3826 1.45
89a -6.7315 101a 0.3247 1.16
89a -6.7315 103a 0.6611 1.5
90a -6.7140 103a 0.6611 4.58
91a -6.6661 104a 0.7371 6.71
91a -6.6661 106a 0.8667 4.68

89 singlet∆E (eV): 6.82Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 98a -0.1427 2.1
87a -7.4071 99a 0.1126 3.49
88a -7.2122 99a 0.1126 2.88
88a -7.2122 100a 0.2422 24.34
89a -6.7315 100a 0.2422 1.01
89a -6.7315 101a 0.3247 7.15
89a -6.7315 102a 0.3826 1.67
89a -6.7315 104a 0.7371 2.26
89a -6.7315 108a 1.0269 1.08
89a -6.7315 111a 1.3181 1.08

90 singlet∆E (eV): 6.82Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 10.34
83a -8.4683 95a -0.9303 4.11
83a -8.4683 96a -0.7001 3.51
87a -7.4071 98a -0.1427 1.41
87a -7.4071 99a 0.1126 1.43
87a -7.4071 100a 0.2422 1.89
88a -7.2122 99a 0.1126 4.05
88a -7.2122 100a 0.2422 10.28
89a -6.7315 101a 0.3247 3.55
89a -6.7315 103a 0.6611 9.45

91 singlet∆E (eV): 6.84Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 95a -0.9303 1.48
87a -7.4071 99a 0.1126 15.97
87a -7.4071 100a 0.2422 1.55
88a -7.2122 98a -0.1427 2.74
88a -7.2122 99a 0.1126 1.97
88a -7.2122 102a 0.3826 1.23
88a -7.2122 103a 0.6611 2.12
89a -6.7315 104a 0.7371 1.28
90a -6.7140 103a 0.6611 6.3
90a -6.7140 108a 1.0269 1.24

92 singlet∆E (eV): 6.85Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 10.77
83a -8.4683 95a -0.9303 13.35
83a -8.4683 96a -0.7001 3.23
84a -8.3984 95a -0.9303 2.49
86a -8.0659 97a -0.5469 2.11
86a -8.0659 100a 0.2422 2.86
87a -7.4071 100a 0.2422 8.1
88a -7.2122 100a 0.2422 1.31
89a -6.7315 103a 0.6611 1.94
90a -6.7140 104a 0.7371 2.41

93 singlet∆E (eV): 6.85Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 6.78
83a -8.4683 95a -0.9303 11.28
83a -8.4683 96a -0.7001 1.95
84a -8.3984 95a -0.9303 1.56
87a -7.4071 99a 0.1126 8.65
88a -7.2122 98a -0.1427 1.19
88a -7.2122 101a 0.3247 2.43
89a -6.7315 103a 0.6611 4.5
91a -6.6661 104a 0.7371 2.7
91a -6.6661 109a 1.0545 2.57

94 singlet∆E (eV): 6.86Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 95a -0.9303 6.14
83a -8.4683 96a -0.7001 1.22
86a -8.0659 97a -0.5469 2.12
86a -8.0659 100a 0.2422 2.35
87a -7.4071 99a 0.1126 8.63
87a -7.4071 100a 0.2422 9.76
89a -6.7315 101a 0.3247 1.79
89a -6.7315 103a 0.6611 11.58
89a -6.7315 104a 0.7371 2.45
89a -6.7315 108a 1.0269 2.05

95 singlet∆E (eV): 6.88Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 1.75
83a -8.4683 95a -0.9303 4.35
83a -8.4683 96a -0.7001 1.42
84a -8.3984 96a -0.7001 1.23
86a -8.0659 97a -0.5469 2
86a -8.0659 100a 0.2422 3.93
87a -7.4071 99a 0.1126 3.71
88a -7.2122 101a 0.3247 8.01
88a -7.2122 102a 0.3826 12.1
90a -6.7140 103a 0.6611 1.06

96 singlet∆E (eV): 6.89Osc. strength : 9.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 2.49
83a -8.4683 95a -0.9303 2.75
83a -8.4683 96a -0.7001 1.45
84a -8.3984 96a -0.7001 2.33
87a -7.4071 99a 0.1126 1.16
89a -6.7315 99a 0.1126 2.29
89a -6.7315 103a 0.6611 10.19
89a -6.7315 104a 0.7371 4.58
89a -6.7315 105a 0.8043 1.92
89a -6.7315 108a 1.0269 4.79

97 singlet∆E (eV): 6.89Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 100a 0.2422 1.92
88a -7.2122 101a 0.3247 2.96
88a -7.2122 102a 0.3826 2
89a -6.7315 101a 0.3247 1.12
89a -6.7315 104a 0.7371 22.79
89a -6.7315 106a 0.8667 1.41
89a -6.7315 108a 1.0269 5.55
90a -6.7140 99a 0.1126 1.41
90a -6.7140 101a 0.3247 3.62
90a -6.7140 102a 0.3826 1.1

98 singlet∆E (eV): 6.90Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 4.21
87a -7.4071 100a 0.2422 2.28
87a -7.4071 103a 0.6611 1.04
88a -7.2122 101a 0.3247 17.68
88a -7.2122 102a 0.3826 3.23
89a -6.7315 103a 0.6611 2.97
89a -6.7315 104a 0.7371 3.47
89a -6.7315 108a 1.0269 2.57
90a -6.7140 103a 0.6611 1.99
91a -6.6661 103a 0.6611 3.55

99 singlet∆E (eV): 6.91Osc. strength : 4.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 100a 0.2422 2.65
87a -7.4071 99a 0.1126 11.96
87a -7.4071 100a 0.2422 4.47
88a -7.2122 101a 0.3247 5.68
88a -7.2122 102a 0.3826 3.2
89a -6.7315 104a 0.7371 3.39
89a -6.7315 108a 1.0269 1.96
91a -6.6661 104a 0.7371 1.16
91a -6.6661 105a 0.8043 9.3
91a -6.6661 106a 0.8667 1.61

100 singlet∆E (eV): 6.91Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 2.54
82a -8.5759 95a -0.9303 3.78
83a -8.4683 96a -0.7001 5.92
83a -8.4683 97a -0.5469 2.12
84a -8.3984 97a -0.5469 2.2
85a -8.3521 94a -1.1221 1.31
85a -8.3521 95a -0.9303 2.39
85a -8.3521 96a -0.7001 38.75
85a -8.3521 97a -0.5469 30.48
88a -7.2122 102a 0.3826 1.21

101 singlet∆E (eV): 6.93Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 12.78
83a -8.4683 94a -1.1221 2.04
83a -8.4683 96a -0.7001 2.14
84a -8.3984 96a -0.7001 2.62
85a -8.3521 96a -0.7001 1.97
85a -8.3521 97a -0.5469 1.07
86a -8.0659 100a 0.2422 1.1
87a -7.4071 99a 0.1126 2.06
87a -7.4071 100a 0.2422 6.64
87a -7.4071 101a 0.3247 6.89

102 singlet∆E (eV): 6.93Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 14.83
83a -8.4683 94a -1.1221 2.15
85a -8.3521 96a -0.7001 1.62
85a -8.3521 97a -0.5469 1.27
87a -7.4071 100a 0.2422 29.83
88a -7.2122 102a 0.3826 2.01
88a -7.2122 108a 1.0269 1.28
91a -6.6661 100a 0.2422 1.45
91a -6.6661 105a 0.8043 5.15
91a -6.6661 106a 0.8667 7.82

103 singlet∆E (eV): 6.94Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 33.09
82a -8.5759 96a -0.7001 1.51
83a -8.4683 94a -1.1221 3.91
83a -8.4683 96a -0.7001 2.27
87a -7.4071 100a 0.2422 4.07
87a -7.4071 101a 0.3247 8.95
87a -7.4071 102a 0.3826 1.97
88a -7.2122 101a 0.3247 9.57
88a -7.2122 103a 0.6611 1.69
89a -6.7315 105a 0.8043 1.36

104 singlet∆E (eV): 6.96Osc. strength : 1.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 94a -1.1221 1.07
82a -8.5759 97a -0.5469 1.4
83a -8.4683 95a -0.9303 11.34
83a -8.4683 96a -0.7001 23.23
84a -8.3984 95a -0.9303 4.91
84a -8.3984 96a -0.7001 15.15
85a -8.3521 96a -0.7001 1.3
87a -7.4071 101a 0.3247 4.13
87a -7.4071 102a 0.3826 3.53
88a -7.2122 103a 0.6611 1.03

105 singlet∆E (eV): 6.98Osc. strength : 8.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 95a -0.9303 1.78
83a -8.4683 96a -0.7001 1.14
86a -8.0659 100a 0.2422 1.13
87a -7.4071 100a 0.2422 1.33
87a -7.4071 101a 0.3247 4.54
87a -7.4071 102a 0.3826 1.15
89a -6.7315 102a 0.3826 4.42
89a -6.7315 105a 0.8043 1.69
89a -6.7315 107a 0.9525 3.54
89a -6.7315 109a 1.0545 4.75

106 singlet∆E (eV): 6.98Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 96a -0.7001 2.66
86a -8.0659 100a 0.2422 2.6
87a -7.4071 99a 0.1126 1.89
87a -7.4071 100a 0.2422 8.67
87a -7.4071 101a 0.3247 3.27
87a -7.4071 102a 0.3826 1.11
88a -7.2122 100a 0.2422 1.49
88a -7.2122 101a 0.3247 1.28
88a -7.2122 102a 0.3826 1.08
88a -7.2122 104a 0.7371 1.17

107 singlet∆E (eV): 6.98Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 96a -0.7001 6.56
83a -8.4683 97a -0.5469 6.37
84a -8.3984 94a -1.1221 1.39
84a -8.3984 95a -0.9303 1.66
84a -8.3984 96a -0.7001 16.3
84a -8.3984 97a -0.5469 35.77
85a -8.3521 96a -0.7001 1.47
85a -8.3521 97a -0.5469 1.84
89a -6.7315 105a 0.8043 1.04
89a -6.7315 106a 0.8667 1.87

108 singlet∆E (eV): 6.98Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 96a -0.7001 1.27
84a -8.3984 97a -0.5469 1.72
88a -7.2122 102a 0.3826 1.12
89a -6.7315 105a 0.8043 3.54
90a -6.7140 105a 0.8043 1.3
90a -6.7140 107a 0.9525 1.24
90a -6.7140 109a 1.0545 1.11
91a -6.6661 105a 0.8043 11.68
91a -6.6661 106a 0.8667 9.01
91a -6.6661 109a 1.0545 8.65

109 singlet∆E (eV): 6.99Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 1.4
83a -8.4683 96a -0.7001 9.56
83a -8.4683 97a -0.5469 2.54
84a -8.3984 97a -0.5469 7.27
87a -7.4071 101a 0.3247 1.09
89a -6.7315 105a 0.8043 12.44
89a -6.7315 106a 0.8667 11.29
89a -6.7315 107a 0.9525 4.34
89a -6.7315 108a 1.0269 1.18
89a -6.7315 112a 1.3815 3.74

110 singlet∆E (eV): 7.00Osc. strength : 6.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 1.11
84a -8.3984 96a -0.7001 1.04
87a -7.4071 99a 0.1126 1.55
87a -7.4071 101a 0.3247 5.1
88a -7.2122 102a 0.3826 2.19
88a -7.2122 103a 0.6611 1.94
91a -6.6661 101a 0.3247 1.03
91a -6.6661 104a 0.7371 2.5
91a -6.6661 105a 0.8043 1.63
91a -6.6661 106a 0.8667 22.05

111 singlet∆E (eV): 7.02Osc. strength : 6.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 2.31
86a -8.0659 100a 0.2422 1.94
88a -7.2122 102a 0.3826 2.48
89a -6.7315 102a 0.3826 1.31
89a -6.7315 105a 0.8043 1.69
89a -6.7315 106a 0.8667 4.85
89a -6.7315 110a 1.2660 1.89
89a -6.7315 112a 1.3815 1.3
90a -6.7140 105a 0.8043 3.82
90a -6.7140 106a 0.8667 4.13

112 singlet∆E (eV): 7.03Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 96a -0.7001 2.68
83a -8.4683 96a -0.7001 2.49
84a -8.3984 96a -0.7001 1.07
87a -7.4071 99a 0.1126 2.65
87a -7.4071 101a 0.3247 4.72
87a -7.4071 105a 0.8043 1.31
88a -7.2122 101a 0.3247 15.7
88a -7.2122 102a 0.3826 32.42
88a -7.2122 107a 0.9525 1.33
89a -6.7315 109a 1.0545 2.56

113 singlet∆E (eV): 7.05Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 95a -0.9303 1.59
82a -8.5759 96a -0.7001 6.46
83a -8.4683 97a -0.5469 2.57
88a -7.2122 105a 0.8043 1.97
88a -7.2122 107a 0.9525 1.48
88a -7.2122 108a 1.0269 1.03
89a -6.7315 105a 0.8043 2.96
89a -6.7315 113a 1.6766 1.26
90a -6.7140 103a 0.6611 1.86
90a -6.7140 109a 1.0545 11.29

114 singlet∆E (eV): 7.06Osc. strength : 8.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 96a -0.7001 8.11
83a -8.4683 97a -0.5469 1.37
87a -7.4071 99a 0.1126 1.42
87a -7.4071 102a 0.3826 1.02
88a -7.2122 101a 0.3247 4.59
88a -7.2122 102a 0.3826 8.13
88a -7.2122 107a 0.9525 1.13
89a -6.7315 105a 0.8043 2.96
89a -6.7315 107a 0.9525 1.02
89a -6.7315 109a 1.0545 1.05

115 singlet∆E (eV): 7.07Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 96a -0.7001 30.01
83a -8.4683 97a -0.5469 5.22
84a -8.3984 97a -0.5469 1.51
87a -7.4071 102a 0.3826 3.55
89a -6.7315 102a 0.3826 1.06
89a -6.7315 104a 0.7371 1.11
89a -6.7315 105a 0.8043 1.15
89a -6.7315 109a 1.0545 16.45
90a -6.7140 104a 0.7371 1.03
90a -6.7140 105a 0.8043 7.59

116 singlet∆E (eV): 7.08Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 96a -0.7001 6.8
87a -7.4071 102a 0.3826 1.79
89a -6.7315 102a 0.3826 1.02
89a -6.7315 104a 0.7371 2.42
89a -6.7315 105a 0.8043 1.93
89a -6.7315 106a 0.8667 1.23
89a -6.7315 107a 0.9525 1.04
89a -6.7315 109a 1.0545 37.87
89a -6.7315 111a 1.3181 1.81
89a -6.7315 113a 1.6766 1.13

117 singlet∆E (eV): 7.10Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 96a -0.7001 2.06
89a -6.7315 103a 0.6611 4.26
89a -6.7315 104a 0.7371 11.63
89a -6.7315 106a 0.8667 18.54
90a -6.7140 103a 0.6611 2.72
90a -6.7140 104a 0.7371 9.75
90a -6.7140 105a 0.8043 3.56
90a -6.7140 106a 0.8667 37.31
90a -6.7140 110a 1.2660 1.2

118 singlet∆E (eV): 7.11Osc. strength : 7.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 96a -0.7001 1.37
87a -7.4071 101a 0.3247 1.56
89a -6.7315 105a 0.8043 2.43
89a -6.7315 106a 0.8667 2.27
89a -6.7315 107a 0.9525 1.26
90a -6.7140 103a 0.6611 1.03
90a -6.7140 104a 0.7371 2.02
91a -6.6661 107a 0.9525 2.25
91a -6.6661 112a 1.3815 1.79
92a -6.3955 105a 0.8043 1.61

119 singlet∆E (eV): 7.13Osc. strength : 6.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 96a -0.7001 1.89
87a -7.4071 101a 0.3247 1.6
87a -7.4071 102a 0.3826 1.82
90a -6.7140 109a 1.0545 1.73
91a -6.6661 106a 0.8667 2.52
91a -6.6661 107a 0.9525 5.05
91a -6.6661 109a 1.0545 2.04
92a -6.3955 108a 1.0269 5.14
92a -6.3955 109a 1.0545 1.45
92a -6.3955 110a 1.2660 2.36

120 singlet∆E (eV): 7.13Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 96a -0.7001 27.81
83a -8.4683 97a -0.5469 35.81
84a -8.3984 97a -0.5469 8.78
87a -7.4071 101a 0.3247 2.07
87a -7.4071 102a 0.3826 6.46
88a -7.2122 104a 0.7371 1.02
90a -6.7140 106a 0.8667 2.04
93a -6.1399 113a 1.6766 1.38

121 singlet∆E (eV): 7.14Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 97a -0.5469 8.61
84a -8.3984 97a -0.5469 2.42
87a -7.4071 102a 0.3826 1.33
89a -6.7315 103a 0.6611 3.87
89a -6.7315 105a 0.8043 13.97
89a -6.7315 106a 0.8667 16.17
89a -6.7315 107a 0.9525 3.41
89a -6.7315 108a 1.0269 2.03
89a -6.7315 109a 1.0545 4.64
89a -6.7315 112a 1.3815 1.27

122 singlet∆E (eV): 7.15Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 97a -0.5469 12.29
84a -8.3984 97a -0.5469 4.14
86a -8.0659 98a -0.1427 3.43
87a -7.4071 101a 0.3247 10.25
87a -7.4071 102a 0.3826 25.34
87a -7.4071 106a 0.8667 1.05
88a -7.2122 104a 0.7371 2.75
88a -7.2122 105a 0.8043 1.39
89a -6.7315 105a 0.8043 4.11
89a -6.7315 106a 0.8667 2.63

123 singlet∆E (eV): 7.19Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 98a -0.1427 6.71
86a -8.0659 100a 0.2422 1.32
87a -7.4071 101a 0.3247 5.9
87a -7.4071 102a 0.3826 1.51
88a -7.2122 103a 0.6611 1.81
91a -6.6661 108a 1.0269 2.01
91a -6.6661 109a 1.0545 3.24
91a -6.6661 111a 1.3181 2.84
92a -6.3955 110a 1.2660 2.07
92a -6.3955 111a 1.3181 8.74

124 singlet∆E (eV): 7.20Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 97a -0.5469 1.56
86a -8.0659 98a -0.1427 51.76
86a -8.0659 101a 0.3247 6.44
86a -8.0659 102a 0.3826 4.02
87a -7.4071 101a 0.3247 1.74
87a -7.4071 102a 0.3826 4.65
88a -7.2122 101a 0.3247 1.6
93a -6.1399 113a 1.6766 6.43
93a -6.1399 114a 1.7496 5.63
93a -6.1399 115a 1.8051 1.08

125 singlet∆E (eV): 7.21Osc. strength : 6.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 97a -0.5469 80.54
83a -8.4683 96a -0.7001 3.63
83a -8.4683 97a -0.5469 1.49
93a -6.1399 115a 1.8051 1.58

126 singlet∆E (eV): 7.23Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 98a -0.1427 7.15
86a -8.0659 100a 0.2422 1.66
86a -8.0659 102a 0.3826 1.2
87a -7.4071 101a 0.3247 1.36
87a -7.4071 102a 0.3826 5.5
88a -7.2122 106a 0.8667 1.34
91a -6.6661 109a 1.0545 1.12
91a -6.6661 110a 1.2660 19.29
91a -6.6661 112a 1.3815 4.12
92a -6.3955 113a 1.6766 7.98

127 singlet∆E (eV): 7.25Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 97a -0.5469 3.41
86a -8.0659 98a -0.1427 1.04
86a -8.0659 100a 0.2422 2.15
87a -7.4071 101a 0.3247 3.09
87a -7.4071 102a 0.3826 1.96
88a -7.2122 104a 0.7371 1.81
91a -6.6661 110a 1.2660 8.21
91a -6.6661 111a 1.3181 1.62
92a -6.3955 111a 1.3181 5.28
92a -6.3955 112a 1.3815 1.34

128 singlet∆E (eV): 7.26Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 98a -0.1427 1.31
87a -7.4071 101a 0.3247 8.2
87a -7.4071 105a 0.8043 1.1
87a -7.4071 107a 0.9525 1.89
88a -7.2122 103a 0.6611 29.18
88a -7.2122 104a 0.7371 2.51
89a -6.7315 105a 0.8043 1.6
89a -6.7315 108a 1.0269 2.53
90a -6.7140 104a 0.7371 2.07
90a -6.7140 107a 0.9525 2.98

129 singlet∆E (eV): 7.28Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 99a 0.1126 1.7
87a -7.4071 102a 0.3826 3.91
87a -7.4071 103a 0.6611 1.96
88a -7.2122 103a 0.6611 17.48
88a -7.2122 104a 0.7371 7.15
88a -7.2122 105a 0.8043 2.68
88a -7.2122 108a 1.0269 2.16
89a -6.7315 104a 0.7371 2.37
89a -6.7315 107a 0.9525 2.86
89a -6.7315 108a 1.0269 1.64

130 singlet∆E (eV): 7.29Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 101a 0.3247 3.91
87a -7.4071 102a 0.3826 2.22
88a -7.2122 104a 0.7371 2.62
88a -7.2122 108a 1.0269 1.11
89a -6.7315 104a 0.7371 3.15
89a -6.7315 105a 0.8043 1.59
89a -6.7315 107a 0.9525 5.66
89a -6.7315 108a 1.0269 8.35
89a -6.7315 110a 1.2660 1.72
89a -6.7315 111a 1.3181 1.2

131 singlet∆E (eV): 7.30Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 103a 0.6611 1.36
88a -7.2122 103a 0.6611 1.18
88a -7.2122 104a 0.7371 5.97
88a -7.2122 105a 0.8043 3.83
89a -6.7315 105a 0.8043 1.64
89a -6.7315 106a 0.8667 1.2
89a -6.7315 107a 0.9525 2.56
90a -6.7140 108a 1.0269 1.61
91a -6.6661 110a 1.2660 8.85
91a -6.6661 111a 1.3181 2.87

132 singlet∆E (eV): 7.32Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.2122 104a 0.7371 1.09
89a -6.7315 104a 0.7371 1.04
89a -6.7315 105a 0.8043 6.6
89a -6.7315 106a 0.8667 3.52
89a -6.7315 107a 0.9525 18.13
89a -6.7315 108a 1.0269 17.2
89a -6.7315 110a 1.2660 2.03
89a -6.7315 111a 1.3181 1.01
90a -6.7140 105a 0.8043 4.2
90a -6.7140 106a 0.8667 2.82

133 singlet∆E (eV): 7.35Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 98a -0.1427 11.72
87a -7.4071 103a 0.6611 1.61
87a -7.4071 104a 0.7371 2.87
88a -7.2122 106a 0.8667 3.94
88a -7.2122 107a 0.9525 1.53
88a -7.2122 109a 1.0545 2.74
90a -6.7140 110a 1.2660 1.9
91a -6.6661 109a 1.0545 1.9
91a -6.6661 111a 1.3181 1.48
91a -6.6661 112a 1.3815 9.86

134 singlet∆E (eV): 7.35Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 98a -0.1427 52.8
85a -8.3521 99a 0.1126 1.54
85a -8.3521 100a 0.2422 3.15
85a -8.3521 101a 0.3247 1.75
85a -8.3521 102a 0.3826 2.71
85a -8.3521 105a 0.8043 1.09
88a -7.2122 108a 1.0269 1.18
88a -7.2122 109a 1.0545 1.57
92a -6.3955 113a 1.6766 2.93
92a -6.3955 114a 1.7496 1.69

135 singlet∆E (eV): 7.36Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 101a 0.3247 1.26
87a -7.4071 105a 0.8043 1.17
87a -7.4071 107a 0.9525 3.35
87a -7.4071 108a 1.0269 1.94
88a -7.2122 104a 0.7371 2.49
88a -7.2122 105a 0.8043 3.08
88a -7.2122 106a 0.8667 7.44
88a -7.2122 107a 0.9525 8.76
88a -7.2122 108a 1.0269 5.34
91a -6.6661 107a 0.9525 6.65

136 singlet∆E (eV): 7.37Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 98a -0.1427 1.2
85a -8.3521 98a -0.1427 1.82
87a -7.4071 103a 0.6611 6.05
88a -7.2122 103a 0.6611 2.46
88a -7.2122 105a 0.8043 3.61
88a -7.2122 106a 0.8667 4.66
88a -7.2122 109a 1.0545 2.5
89a -6.7315 107a 0.9525 4.48
89a -6.7315 108a 1.0269 2.39
89a -6.7315 110a 1.2660 13.69

137 singlet∆E (eV): 7.38Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 98a -0.1427 1.85
85a -8.3521 98a -0.1427 2.25
87a -7.4071 103a 0.6611 16.14
87a -7.4071 104a 0.7371 3.26
88a -7.2122 101a 0.3247 1.13
88a -7.2122 102a 0.3826 1.03
88a -7.2122 104a 0.7371 21.68
88a -7.2122 105a 0.8043 1.84
88a -7.2122 106a 0.8667 2.74
88a -7.2122 107a 0.9525 5.28

138 singlet∆E (eV): 7.38Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 98a -0.1427 2.33
87a -7.4071 101a 0.3247 1.97
87a -7.4071 103a 0.6611 3.07
87a -7.4071 106a 0.8667 1.38
88a -7.2122 103a 0.6611 5.26
88a -7.2122 104a 0.7371 5.49
88a -7.2122 105a 0.8043 7.15
88a -7.2122 109a 1.0545 3.86
89a -6.7315 107a 0.9525 1.46
89a -6.7315 110a 1.2660 9.32

139 singlet∆E (eV): 7.38Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 98a -0.1427 1.57
88a -7.2122 104a 0.7371 3.38
89a -6.7315 104a 0.7371 1
89a -6.7315 106a 0.8667 4.18
89a -6.7315 107a 0.9525 1.41
89a -6.7315 110a 1.2660 2.41
89a -6.7315 111a 1.3181 6.61
89a -6.7315 112a 1.3815 5.17
90a -6.7140 104a 0.7371 1.09
90a -6.7140 110a 1.2660 4.83

140 singlet∆E (eV): 7.41Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 98a -0.1427 2.95
87a -7.4071 103a 0.6611 1.28
87a -7.4071 104a 0.7371 1.52
87a -7.4071 105a 0.8043 1.31
87a -7.4071 107a 0.9525 4.94
88a -7.2122 108a 1.0269 12.74
89a -6.7315 110a 1.2660 2.23
90a -6.7140 106a 0.8667 1.49
90a -6.7140 110a 1.2660 6.57
90a -6.7140 111a 1.3181 1.57

141 singlet∆E (eV): 7.41Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 99a 0.1126 4.27
83a -8.4683 98a -0.1427 5.25
84a -8.3984 98a -0.1427 47.15
84a -8.3984 99a 0.1126 1.12
86a -8.0659 101a 0.3247 2.05
88a -7.2122 102a 0.3826 1.25
88a -7.2122 104a 0.7371 2.05
88a -7.2122 105a 0.8043 2.75
88a -7.2122 107a 0.9525 1.05
88a -7.2122 109a 1.0545 1.46

142 singlet∆E (eV): 7.43Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 98a -0.1427 2.52
87a -7.4071 104a 0.7371 2.8
87a -7.4071 105a 0.8043 1.37
87a -7.4071 106a 0.8667 2.57
87a -7.4071 107a 0.9525 2.07
88a -7.2122 102a 0.3826 1.6
88a -7.2122 105a 0.8043 7.22
88a -7.2122 108a 1.0269 1.85
88a -7.2122 109a 1.0545 2.16
88a -7.2122 110a 1.2660 3.14

143 singlet∆E (eV): 7.44Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 98a -0.1427 3.99
84a -8.3984 98a -0.1427 7.9
87a -7.4071 102a 0.3826 2.04
87a -7.4071 103a 0.6611 4.69
87a -7.4071 105a 0.8043 1.82
88a -7.2122 104a 0.7371 5.28
88a -7.2122 105a 0.8043 10.3
88a -7.2122 106a 0.8667 6.79
88a -7.2122 109a 1.0545 1.37
88a -7.2122 110a 1.2660 1.35

144 singlet∆E (eV): 7.44Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 98a -0.1427 1.13
84a -8.3984 98a -0.1427 3.88
85a -8.3521 98a -0.1427 1.24
87a -7.4071 103a 0.6611 3.54
87a -7.4071 105a 0.8043 1.56
88a -7.2122 103a 0.6611 2.12
88a -7.2122 104a 0.7371 4.96
88a -7.2122 108a 1.0269 2.55
88a -7.2122 109a 1.0545 5.88
89a -6.7315 106a 0.8667 1.25

145 singlet∆E (eV): 7.45Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 103a 0.6611 4.02
87a -7.4071 104a 0.7371 6.7
87a -7.4071 107a 0.9525 1.18
87a -7.4071 108a 1.0269 2.74
88a -7.2122 103a 0.6611 1.09
88a -7.2122 104a 0.7371 1.99
88a -7.2122 105a 0.8043 5.05
88a -7.2122 107a 0.9525 1.07
88a -7.2122 109a 1.0545 3.92
88a -7.2122 111a 1.3181 1.02

146 singlet∆E (eV): 7.47Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 1.04
82a -8.5759 99a 0.1126 1.79
83a -8.4683 98a -0.1427 33.64
84a -8.3984 98a -0.1427 11.26
84a -8.3984 99a 0.1126 3.24
84a -8.3984 101a 0.3247 1.56
86a -8.0659 101a 0.3247 2.45
86a -8.0659 102a 0.3826 2.42
87a -7.4071 105a 0.8043 1.44
87a -7.4071 108a 1.0269 2.28

147 singlet∆E (eV): 7.48Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 98a -0.1427 9.48
86a -8.0659 101a 0.3247 1.31
87a -7.4071 102a 0.3826 1.53
87a -7.4071 103a 0.6611 12.54
87a -7.4071 104a 0.7371 6.65
87a -7.4071 108a 1.0269 8.73
87a -7.4071 109a 1.0545 3.53
87a -7.4071 110a 1.2660 1.8
88a -7.2122 106a 0.8667 2.58
88a -7.2122 107a 0.9525 5.45

148 singlet∆E (eV): 7.49Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 11.56
83a -8.4683 99a 0.1126 3.35
84a -8.3984 99a 0.1126 1.05
86a -8.0659 99a 0.1126 3.87
87a -7.4071 104a 0.7371 5.37
87a -7.4071 109a 1.0545 1.08
88a -7.2122 105a 0.8043 2.45
88a -7.2122 106a 0.8667 3.84
88a -7.2122 108a 1.0269 3.08
89a -6.7315 107a 0.9525 1.49

149 singlet∆E (eV): 7.49Osc. strength : 2.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 11.01
83a -8.4683 98a -0.1427 1.5
83a -8.4683 99a 0.1126 3.3
84a -8.3984 99a 0.1126 1.86
86a -8.0659 99a 0.1126 2.8
87a -7.4071 102a 0.3826 2.43
87a -7.4071 103a 0.6611 3.95
87a -7.4071 104a 0.7371 6.86
87a -7.4071 106a 0.8667 3.67
87a -7.4071 109a 1.0545 2.44

150 singlet∆E (eV): 7.50Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 98a -0.1427 1.02
87a -7.4071 104a 0.7371 4.75
88a -7.2122 108a 1.0269 1.21
89a -6.7315 107a 0.9525 1.07
89a -6.7315 108a 1.0269 1.47
89a -6.7315 111a 1.3181 7.89
90a -6.7140 111a 1.3181 13.37
90a -6.7140 112a 1.3815 1.1
91a -6.6661 110a 1.2660 1.42
91a -6.6661 112a 1.3815 2.97

151 singlet∆E (eV): 7.51Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 23.58
83a -8.4683 98a -0.1427 1.67
83a -8.4683 99a 0.1126 5.6
84a -8.3984 99a 0.1126 2.18
86a -8.0659 99a 0.1126 10
87a -7.4071 104a 0.7371 12.73
88a -7.2122 103a 0.6611 1.76
88a -7.2122 105a 0.8043 1.41
88a -7.2122 108a 1.0269 3.95
89a -6.7315 110a 1.2660 1.08

152 singlet∆E (eV): 7.52Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 103a 0.6611 5.29
87a -7.4071 105a 0.8043 3.61
87a -7.4071 108a 1.0269 2.42
87a -7.4071 111a 1.3181 1.01
88a -7.2122 105a 0.8043 7.76
88a -7.2122 108a 1.0269 2.41
88a -7.2122 109a 1.0545 16.17
89a -6.7315 111a 1.3181 12.54
89a -6.7315 112a 1.3815 1.47
90a -6.7140 111a 1.3181 3.56

153 singlet∆E (eV): 7.54Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 98a -0.1427 1.41
89a -6.7315 106a 0.8667 1.64
89a -6.7315 108a 1.0269 5.93
89a -6.7315 109a 1.0545 1.33
89a -6.7315 110a 1.2660 5.47
89a -6.7315 111a 1.3181 14.38
89a -6.7315 112a 1.3815 16.54
89a -6.7315 113a 1.6766 1.39
89a -6.7315 114a 1.7496 1.69
90a -6.7140 106a 0.8667 1.2

154 singlet∆E (eV): 7.56Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 98a -0.1427 1.8
86a -8.0659 101a 0.3247 3.11
87a -7.4071 103a 0.6611 7.01
87a -7.4071 104a 0.7371 6.11
87a -7.4071 105a 0.8043 8.37
87a -7.4071 108a 1.0269 1.06
88a -7.2122 102a 0.3826 1.49
88a -7.2122 104a 0.7371 3.58
88a -7.2122 105a 0.8043 4.54
88a -7.2122 106a 0.8667 35.51

155 singlet∆E (eV): 7.56Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 105a 0.8043 1.38
88a -7.2122 107a 0.9525 1.69
91a -6.6661 110a 1.2660 2.3
91a -6.6661 111a 1.3181 1.08
92a -6.3955 114a 1.7496 1.95
92a -6.3955 115a 1.8051 2.21
92a -6.3955 117a 1.9355 1.39
93a -6.1399 117a 1.9355 1.56
93a -6.1399 118a 2.1217 51.25
93a -6.1399 119a 2.1865 18.13

156 singlet∆E (eV): 7.60Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 2.65
86a -8.0659 99a 0.1126 10.86
87a -7.4071 103a 0.6611 1.13
87a -7.4071 104a 0.7371 2.01
87a -7.4071 105a 0.8043 3.08
87a -7.4071 106a 0.8667 7.11
87a -7.4071 109a 1.0545 5.95
88a -7.2122 110a 1.2660 2.34
89a -6.7315 112a 1.3815 6.05
89a -6.7315 114a 1.7496 1.76

157 singlet∆E (eV): 7.60Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 1.53
84a -8.3984 100a 0.2422 1.03
86a -8.0659 99a 0.1126 6.42
87a -7.4071 105a 0.8043 4.1
87a -7.4071 106a 0.8667 6.07
87a -7.4071 109a 1.0545 1.32
89a -6.7315 111a 1.3181 1.41
89a -6.7315 112a 1.3815 10.95
89a -6.7315 113a 1.6766 1.16
90a -6.7140 110a 1.2660 1.26

158 singlet∆E (eV): 7.61Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 1.41
86a -8.0659 99a 0.1126 10.06
87a -7.4071 105a 0.8043 1.64
87a -7.4071 109a 1.0545 1.17
88a -7.2122 109a 1.0545 7.67
89a -6.7315 112a 1.3815 3.26
90a -6.7140 112a 1.3815 2.84
91a -6.6661 113a 1.6766 1.47
91a -6.6661 115a 1.8051 1.07
92a -6.3955 115a 1.8051 1.4

159 singlet∆E (eV): 7.63Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 2.71
83a -8.4683 98a -0.1427 2.53
86a -8.0659 98a -0.1427 2.26
86a -8.0659 99a 0.1126 19.4
86a -8.0659 101a 0.3247 4.76
86a -8.0659 104a 0.7371 1.55
87a -7.4071 103a 0.6611 1.64
87a -7.4071 104a 0.7371 1.42
87a -7.4071 106a 0.8667 4.77
87a -7.4071 109a 1.0545 5.03

160 singlet∆E (eV): 7.63Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 3.57
86a -8.0659 99a 0.1126 13.52
86a -8.0659 100a 0.2422 3.14
87a -7.4071 103a 0.6611 2.54
87a -7.4071 104a 0.7371 3.26
87a -7.4071 105a 0.8043 4.2
87a -7.4071 106a 0.8667 1.34
88a -7.2122 106a 0.8667 1.36
88a -7.2122 110a 1.2660 2.12
89a -6.7315 112a 1.3815 1.39

161 singlet∆E (eV): 7.64Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 1.69
83a -8.4683 98a -0.1427 1.18
86a -8.0659 98a -0.1427 3.17
86a -8.0659 99a 0.1126 1.79
86a -8.0659 101a 0.3247 7.39
86a -8.0659 102a 0.3826 5.97
87a -7.4071 103a 0.6611 1.63
87a -7.4071 104a 0.7371 1.15
87a -7.4071 105a 0.8043 4.11
87a -7.4071 107a 0.9525 2.31

162 singlet∆E (eV): 7.65Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 1.14
83a -8.4683 98a -0.1427 5.5
86a -8.0659 98a -0.1427 8.5
86a -8.0659 99a 0.1126 1.56
86a -8.0659 101a 0.3247 27.23
86a -8.0659 102a 0.3826 8.69
87a -7.4071 105a 0.8043 2.28
87a -7.4071 107a 0.9525 1.08
87a -7.4071 109a 1.0545 4.31
88a -7.2122 106a 0.8667 1.57

163 singlet∆E (eV): 7.66Osc. strength : 9.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 100a 0.2422 2.42
84a -8.3984 100a 0.2422 9.81
85a -8.3521 99a 0.1126 1.37
85a -8.3521 100a 0.2422 2.68
86a -8.0659 101a 0.3247 1.07
87a -7.4071 105a 0.8043 1.33
87a -7.4071 106a 0.8667 1.48
87a -7.4071 107a 0.9525 1.65
87a -7.4071 109a 1.0545 2.56
88a -7.2122 107a 0.9525 1.31

164 singlet∆E (eV): 7.67Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 100a 0.2422 3.29
84a -8.3984 99a 0.1126 1.9
84a -8.3984 100a 0.2422 9.36
85a -8.3521 100a 0.2422 1.76
86a -8.0659 100a 0.2422 5.97
86a -8.0659 102a 0.3826 2.54
87a -7.4071 104a 0.7371 2.3
87a -7.4071 105a 0.8043 12.55
87a -7.4071 107a 0.9525 1.58
88a -7.2122 109a 1.0545 2.08

165 singlet∆E (eV): 7.69Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 100a 0.2422 3.61
84a -8.3984 99a 0.1126 2.33
84a -8.3984 100a 0.2422 11.17
85a -8.3521 100a 0.2422 2.96
87a -7.4071 104a 0.7371 1.02
87a -7.4071 105a 0.8043 1.66
87a -7.4071 107a 0.9525 1.01
87a -7.4071 109a 1.0545 8.75
88a -7.2122 109a 1.0545 3.06
89a -6.7315 109a 1.0545 1.03

166 singlet∆E (eV): 7.69Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 100a 0.2422 1.4
84a -8.3984 99a 0.1126 2.35
84a -8.3984 100a 0.2422 11.26
85a -8.3521 100a 0.2422 1.92
86a -8.0659 100a 0.2422 5.19
86a -8.0659 102a 0.3826 1.87
87a -7.4071 109a 1.0545 1.44
89a -6.7315 112a 1.3815 1.49
89a -6.7315 113a 1.6766 1.05
90a -6.7140 112a 1.3815 2.92

167 singlet∆E (eV): 7.70Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 100a 0.2422 1.02
84a -8.3984 100a 0.2422 2.07
87a -7.4071 105a 0.8043 2.16
87a -7.4071 106a 0.8667 9.96
88a -7.2122 107a 0.9525 1.06
89a -6.7315 112a 1.3815 5.13
89a -6.7315 113a 1.6766 11.2
89a -6.7315 114a 1.7496 1.82
89a -6.7315 117a 1.9355 2.03
90a -6.7140 109a 1.0545 2.91

168 singlet∆E (eV): 7.72Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 100a 0.2422 1.94
86a -8.0659 102a 0.3826 2.35
87a -7.4071 102a 0.3826 1.15
87a -7.4071 105a 0.8043 2.08
87a -7.4071 106a 0.8667 20.13
87a -7.4071 109a 1.0545 21.13
88a -7.2122 109a 1.0545 3.85
89a -6.7315 110a 1.2660 1.19
89a -6.7315 113a 1.6766 1.54
90a -6.7140 113a 1.6766 7.76

169 singlet∆E (eV): 7.72Osc. strength : 1.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 100a 0.2422 6.71
86a -8.0659 101a 0.3247 4.91
86a -8.0659 102a 0.3826 8.8
86a -8.0659 106a 0.8667 1.09
87a -7.4071 105a 0.8043 8.16
87a -7.4071 106a 0.8667 6.7
87a -7.4071 107a 0.9525 1.6
87a -7.4071 109a 1.0545 3.36
88a -7.2122 108a 1.0269 2.71
90a -6.7140 113a 1.6766 1.29

170 singlet∆E (eV): 7.74Osc. strength : 6.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 99a 0.1126 1.34
86a -8.0659 100a 0.2422 8.38
86a -8.0659 101a 0.3247 3.92
86a -8.0659 102a 0.3826 15.1
86a -8.0659 106a 0.8667 1.55
87a -7.4071 105a 0.8043 1.54
87a -7.4071 106a 0.8667 1.34
88a -7.2122 108a 1.0269 1.42
88a -7.2122 109a 1.0545 2.78
91a -6.6661 114a 1.7496 17.81

171 singlet∆E (eV): 7.75Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0659 102a 0.3826 4.03
89a -6.7315 109a 1.0545 2.55
89a -6.7315 110a 1.2660 1.43
89a -6.7315 111a 1.3181 1.85
89a -6.7315 113a 1.6766 16.8
89a -6.7315 117a 1.9355 10.7
89a -6.7315 122a 2.3701 2.39
90a -6.7140 109a 1.0545 1.74
90a -6.7140 111a 1.3181 1.16
90a -6.7140 113a 1.6766 11.39

172 singlet∆E (eV): 7.78Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 99a 0.1126 5.13
87a -7.4071 105a 0.8043 2
87a -7.4071 109a 1.0545 1.65
88a -7.2122 110a 1.2660 1.42
89a -6.7315 113a 1.6766 2.32
89a -6.7315 116a 1.9017 2.18
89a -6.7315 117a 1.9355 1.15
90a -6.7140 113a 1.6766 1.31
90a -6.7140 116a 1.9017 1.78
91a -6.6661 113a 1.6766 1.52

173 singlet∆E (eV): 7.79Osc. strength : 7.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 99a 0.1126 3.63
86a -8.0659 101a 0.3247 1.11
86a -8.0659 102a 0.3826 3.09
87a -7.4071 105a 0.8043 2.63
87a -7.4071 106a 0.8667 2.77
88a -7.2122 108a 1.0269 1.48
88a -7.2122 110a 1.2660 2.89
90a -6.7140 116a 1.9017 1.11
91a -6.6661 113a 1.6766 1.24
91a -6.6661 114a 1.7496 3.54

174 singlet∆E (eV): 7.79Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 100a 0.2422 2.27
85a -8.3521 99a 0.1126 47.5
85a -8.3521 100a 0.2422 9.36
88a -7.2122 111a 1.3181 1.19
89a -6.7315 116a 1.9017 1.06
90a -6.7140 116a 1.9017 2.23
91a -6.6661 114a 1.7496 3.2
91a -6.6661 115a 1.8051 1.8
93a -6.1399 121a 2.3257 6.99
93a -6.1399 123a 2.4426 4.26

175 singlet∆E (eV): 7.81Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 100a 0.2422 2.34
86a -8.0659 102a 0.3826 1.53
87a -7.4071 105a 0.8043 2.67
87a -7.4071 106a 0.8667 1.02
87a -7.4071 107a 0.9525 3.09
87a -7.4071 108a 1.0269 2.04
88a -7.2122 108a 1.0269 2.48
88a -7.2122 110a 1.2660 4.93
89a -6.7315 116a 1.9017 7.36
90a -6.7140 108a 1.0269 1.41

176 singlet∆E (eV): 7.82Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 100a 0.2422 1.3
85a -8.3521 99a 0.1126 3.02
85a -8.3521 100a 0.2422 3.38
87a -7.4071 104a 0.7371 3.47
87a -7.4071 105a 0.8043 2.32
87a -7.4071 107a 0.9525 9.79
87a -7.4071 108a 1.0269 5.77
88a -7.2122 104a 0.7371 2.2
88a -7.2122 107a 0.9525 3.71
88a -7.2122 108a 1.0269 7.5

177 singlet∆E (eV): 7.82Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 99a 0.1126 1.5
84a -8.3984 100a 0.2422 1.61
85a -8.3521 99a 0.1126 1.39
85a -8.3521 100a 0.2422 1.79
87a -7.4071 104a 0.7371 2.98
87a -7.4071 106a 0.8667 1.33
87a -7.4071 108a 1.0269 3.35
87a -7.4071 109a 1.0545 2.08
88a -7.2122 107a 0.9525 5.05
88a -7.2122 108a 1.0269 1.61

178 singlet∆E (eV): 7.83Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 99a 0.1126 3.26
86a -8.0659 101a 0.3247 1.49
86a -8.0659 102a 0.3826 2.33
87a -7.4071 104a 0.7371 2.67
87a -7.4071 107a 0.9525 2.33
87a -7.4071 108a 1.0269 3.82
87a -7.4071 109a 1.0545 1.13
88a -7.2122 107a 0.9525 1.79
88a -7.2122 108a 1.0269 3.62
88a -7.2122 111a 1.3181 2.84

179 singlet∆E (eV): 7.86Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3984 99a 0.1126 2.05
84a -8.3984 100a 0.2422 2.39
85a -8.3521 98a -0.1427 1.89
85a -8.3521 99a 0.1126 5.87
85a -8.3521 100a 0.2422 24.04
88a -7.2122 111a 1.3181 1.18
89a -6.7315 115a 1.8051 1.22
90a -6.7140 112a 1.3815 1.37
90a -6.7140 113a 1.6766 1.58
90a -6.7140 115a 1.8051 2.5

180 singlet∆E (eV): 7.86Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 1.61
83a -8.4683 100a 0.2422 4.47
84a -8.3984 99a 0.1126 5.26
84a -8.3984 100a 0.2422 2.25
85a -8.3521 98a -0.1427 1.3
85a -8.3521 99a 0.1126 10.82
85a -8.3521 100a 0.2422 20.64
86a -8.0659 102a 0.3826 1.31
87a -7.4071 107a 0.9525 3.37
87a -7.4071 108a 1.0269 1.77

181 singlet∆E (eV): 7.88Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 3.14
83a -8.4683 99a 0.1126 2.54
83a -8.4683 100a 0.2422 16.42
84a -8.3984 99a 0.1126 11.87
85a -8.3521 98a -0.1427 1.78
85a -8.3521 99a 0.1126 1.93
85a -8.3521 100a 0.2422 9.92
86a -8.0659 101a 0.3247 1.17
86a -8.0659 102a 0.3826 1.91
87a -7.4071 107a 0.9525 8.8

182 singlet∆E (eV): 7.88Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 99a 0.1126 3.75
83a -8.4683 100a 0.2422 10.66
83a -8.4683 101a 0.3247 1.35
84a -8.3984 99a 0.1126 1.24
85a -8.3521 100a 0.2422 1
86a -8.0659 102a 0.3826 1.42
87a -7.4071 104a 0.7371 1.26
87a -7.4071 105a 0.8043 2.47
87a -7.4071 107a 0.9525 21.49
87a -7.4071 108a 1.0269 11.27

183 singlet∆E (eV): 7.89Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 99a 0.1126 5.74
83a -8.4683 100a 0.2422 4.49
84a -8.3984 98a -0.1427 1.18
84a -8.3984 99a 0.1126 3.95
84a -8.3984 100a 0.2422 7.43
89a -6.7315 111a 1.3181 1.02
89a -6.7315 112a 1.3815 4.48
89a -6.7315 113a 1.6766 8.03
89a -6.7315 114a 1.7496 2.65
89a -6.7315 117a 1.9355 3.38

184 singlet∆E (eV): 7.89Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 99a 0.1126 7.78
83a -8.4683 100a 0.2422 2.44
84a -8.3984 99a 0.1126 8.43
84a -8.3984 100a 0.2422 8.1
88a -7.2122 110a 1.2660 1.36
89a -6.7315 110a 1.2660 1.86
89a -6.7315 113a 1.6766 1.69
89a -6.7315 114a 1.7496 2.91
89a -6.7315 115a 1.8051 2.18
90a -6.7140 110a 1.2660 1.04

185 singlet∆E (eV): 7.90Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 99a 0.1126 1.65
84a -8.3984 99a 0.1126 14.2
84a -8.3984 100a 0.2422 2.88
87a -7.4071 105a 0.8043 1.6
87a -7.4071 106a 0.8667 1.91
87a -7.4071 107a 0.9525 5.54
87a -7.4071 108a 1.0269 1.47
88a -7.2122 110a 1.2660 20.44
88a -7.2122 112a 1.3815 1.77
89a -6.7315 114a 1.7496 3.75

186 singlet∆E (eV): 7.91Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 107a 0.9525 1.54
88a -7.2122 110a 1.2660 11.55
88a -7.2122 111a 1.3181 6.52
89a -6.7315 114a 1.7496 7.61
89a -6.7315 115a 1.8051 6.29
89a -6.7315 116a 1.9017 1.64
89a -6.7315 117a 1.9355 2.75
89a -6.7315 120a 2.2663 1.51
90a -6.7140 113a 1.6766 3.73
90a -6.7140 117a 1.9355 2.31

187 singlet∆E (eV): 7.92Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 2.59
84a -8.3984 99a 0.1126 15.29
84a -8.3984 100a 0.2422 6.87
87a -7.4071 106a 0.8667 1.33
87a -7.4071 108a 1.0269 2.68
87a -7.4071 110a 1.2660 2.65
88a -7.2122 110a 1.2660 3.76
88a -7.2122 111a 1.3181 2.68
88a -7.2122 112a 1.3815 2.64
89a -6.7315 112a 1.3815 1.03

188 singlet∆E (eV): 7.93Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 99a 0.1126 1.37
87a -7.4071 108a 1.0269 8.54
87a -7.4071 109a 1.0545 1.02
87a -7.4071 112a 1.3815 1.13
88a -7.2122 107a 0.9525 1.07
88a -7.2122 109a 1.0545 1.21
88a -7.2122 111a 1.3181 20.14
89a -6.7315 117a 1.9355 1.55
91a -6.6661 115a 1.8051 3.13
91a -6.6661 117a 1.9355 26.89

189 singlet∆E (eV): 7.93Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 99a 0.1126 1.45
87a -7.4071 108a 1.0269 4.31
87a -7.4071 109a 1.0545 1.08
88a -7.2122 110a 1.2660 4.61
88a -7.2122 111a 1.3181 3.97
88a -7.2122 112a 1.3815 2.24
89a -6.7315 115a 1.8051 1.94
90a -6.7140 114a 1.7496 6.97
90a -6.7140 115a 1.8051 1.32
91a -6.6661 114a 1.7496 4.34

190 singlet∆E (eV): 7.94Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.4071 108a 1.0269 1.94
88a -7.2122 111a 1.3181 2.82
88a -7.2122 112a 1.3815 1.14
89a -6.7315 114a 1.7496 2.35
89a -6.7315 116a 1.9017 1.02
89a -6.7315 119a 2.1865 1.1
90a -6.7140 115a 1.8051 7.69
90a -6.7140 116a 1.9017 1.46
91a -6.6661 115a 1.8051 4.69
91a -6.6661 117a 1.9355 9.38

191 singlet∆E (eV): 7.96Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 100a 0.2422 3.62
84a -8.3984 100a 0.2422 1.05
85a -8.3521 98a -0.1427 1.03
85a -8.3521 101a 0.3247 2.25
85a -8.3521 102a 0.3826 4.61
87a -7.4071 111a 1.3181 1.59
88a -7.2122 110a 1.2660 1.49
88a -7.2122 111a 1.3181 1.25
89a -6.7315 115a 1.8051 6.3
89a -6.7315 116a 1.9017 2.43

192 singlet∆E (eV): 7.96Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 9.89
82a -8.5759 99a 0.1126 5.72
82a -8.5759 100a 0.2422 3.85
83a -8.4683 99a 0.1126 25.64
83a -8.4683 100a 0.2422 12.66
83a -8.4683 102a 0.3826 1.28
84a -8.3984 98a -0.1427 1.51
84a -8.3984 101a 0.3247 3.79
84a -8.3984 102a 0.3826 1.59
88a -7.2122 112a 1.3815 1.13

193 singlet∆E (eV): 7.96Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 98a -0.1427 1.04
85a -8.3521 98a -0.1427 7.44
85a -8.3521 101a 0.3247 18.73
85a -8.3521 102a 0.3826 43.58
85a -8.3521 104a 0.7371 1.52
85a -8.3521 105a 0.8043 2.3
85a -8.3521 109a 1.0545 1.12
89a -6.7315 115a 1.8051 4.66
89a -6.7315 116a 1.9017 1.36
91a -6.6661 116a 1.9017 1.13

194 singlet∆E (eV): 7.97Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 98a -0.1427 1.84
82a -8.5759 99a 0.1126 1.3
83a -8.4683 99a 0.1126 4.41
83a -8.4683 100a 0.2422 2.64
84a -8.3984 101a 0.3247 1.78
84a -8.3984 102a 0.3826 1.63
88a -7.2122 111a 1.3181 2.68
89a -6.7315 115a 1.8051 7.78
89a -6.7315 116a 1.9017 3.36
90a -6.7140 114a 1.7496 4.21

195 singlet∆E (eV): 7.97Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4683 100a 0.2422 1.78
83a -8.4683 101a 0.3247 1.02
87a -7.4071 110a 1.2660 3.02
88a -7.2122 110a 1.2660 3.49
91a -6.6661 115a 1.8051 2.52
91a -6.6661 116a 1.9017 10.83
91a -6.6661 117a 1.9355 1.1
91a -6.6661 119a 2.1865 2.41
92a -6.3955 119a 2.1865 3.82
92a -6.3955 120a 2.2663 8.77

196 singlet∆E (eV): 7.99Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 99a 0.1126 8.08
82a -8.5759 100a 0.2422 3.87
83a -8.4683 98a -0.1427 1.52
84a -8.3984 101a 0.3247 2.58
87a -7.4071 107a 0.9525 1.29
87a -7.4071 109a 1.0545 1.29
87a -7.4071 110a 1.2660 29.42
87a -7.4071 112a 1.3815 1.79
88a -7.2122 107a 0.9525 1.76
88a -7.2122 110a 1.2660 2.41

197 singlet∆E (eV): 7.99Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 99a 0.1126 1.4
83a -8.4683 99a 0.1126 4.58
84a -8.3984 98a -0.1427 2.53
84a -8.3984 101a 0.3247 32.46
84a -8.3984 102a 0.3826 8.84
84a -8.3984 104a 0.7371 1.09
85a -8.3521 101a 0.3247 4.6
88a -7.2122 111a 1.3181 1.76
88a -7.2122 112a 1.3815 1.2
89a -6.7315 113a 1.6766 2.56

198 singlet∆E (eV): 7.99Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 99a 0.1126 16.14
82a -8.5759 100a 0.2422 1.67
83a -8.4683 98a -0.1427 2.05
83a -8.4683 99a 0.1126 1.82
83a -8.4683 100a 0.2422 1.13
83a -8.4683 102a 0.3826 1.3
84a -8.3984 102a 0.3826 3.17
88a -7.2122 111a 1.3181 2.99
89a -6.7315 113a 1.6766 3.13
89a -6.7315 115a 1.8051 6.37

199 singlet∆E (eV): 8.00Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.5759 99a 0.1126 23.99
82a -8.5759 100a 0.2422 3.18
83a -8.4683 98a -0.1427 4.41
84a -8.3984 101a 0.3247 10.11
87a -7.4071 109a 1.0545 2.08
87a -7.4071 110a 1.2660 4.04
87a -7.4071 112a 1.3815 1.03
88a -7.2122 111a 1.3181 3.28
88a -7.2122 112a 1.3815 5.19
89a -6.7315 113a 1.6766 2.8

200 singlet∆E (eV): 8.01Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.3521 101a 0.3247 1.39
89a -6.7315 113a 1.6766 7.21
89a -6.7315 114a 1.7496 33.27
89a -6.7315 115a 1.8051 14.64
90a -6.7140 114a 1.7496 8.9
90a -6.7140 115a 1.8051 12.52
90a -6.7140 117a 1.9355 1.08
91a -6.6661 114a 1.7496 2.13
92a -6.3955 121a 2.3257 1.71

Final results

Total Energy -1852.02903278 Eh
Final Single Point Energy -1851.93022176
CPCM Dielectric -0.07011025 Eh
Nuclear Repulsion 2400.96837847 Eh

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