GENERAL INFO

Title: /Principal_dataset/3m 3m-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328608
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H18N6O2S2
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 2

Bond distances

Atom1 Atom2 Distance
S1 C15 1.648636
S2 C13 1.649597
N3 H21 1.064724
N3 H20 1.025225
N3 C16 1.440445
N3 H30 1.028368
N4 H29 1.028613
N4 H23 1.025817
N4 C10 1.437199
N4 H22 1.066438
O5 C19 1.231259
O6 C9 1.231352
C7 H24 1.091844
C7 C8 1.509655
C7 C18 1.504771
C7 C43 1.511236
C8 C10 1.347523
C8 C9 1.444908
C9 N11 1.369927
C10 N12 1.351186
N11 H28 1.014650
N11 C13 1.359877
N12 H27 1.015018
N12 C13 1.360274
N14 H26 1.015900
N14 C16 1.350448
N14 C15 1.361523
C15 N17 1.359586
C16 C18 1.349007
N17 H25 1.014827
N17 C19 1.370951
C18 C19 1.444061
C31 C33 1.396630
C31 C32 1.386357
C31 H38 1.085388
C32 H39 1.084391
C32 C36 1.386953
C33 C34 1.398562
C33 C37 1.459806
C34 C35 1.383467
C34 H42 1.084247
C35 H41 1.084571
C35 C36 1.390969
C36 H40 1.084302
C37 H44 1.089170
C37 C43 1.332673
C43 H45 1.084088

Solvation input

CPCM Dielectric -0.37372156Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1932.38878924 Eh
Nuclear Repulsion 2759.50828161 Eh
Electronic Energy -4691.89707085 Eh
One Electron Energy -8078.29523723 Eh
Two Electron Energy 3386.39816638 Eh
Potential Energy -3857.36762975 Eh
Kinetic Energy 1924.97884051 Eh
Virial Ratio 2.00384937

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 6.96243 -6.83815 0.12428
y -1.17938 -0.93049 -2.10988
z 19.86252 -20.50618 -0.64366
μ [Debye] 5.61578

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 -71.014986 0.00 0 0.0000
1 singlet -70.879708 3.68 29690 336.816 2.36E-02 4.22E-01 -2.47E-01 -1.48E-01 5.11E-01
2 singlet -70.878246 3.72 30011 333.216 5.41E-03 -2.06E-01 1.28E-01 -3.38E-03 2.43E-01
3 singlet -70.878006 3.73 30064 332.632 1.58E-03 1.12E-01 -6.55E-02 -2.19E-02 1.31E-01
4 singlet -70.871923 3.89 31399 318.488 4.41E-02 -2.61E-01 6.51E-02 -6.24E-01 6.80E-01
5 singlet -70.866676 4.04 32550 307.221 2.63E-01 1.16 -7.42E-01 -8.73E-01 1.63
6 singlet -70.861753 4.17 33631 297.352 1.85E-02 -3.20E-01 1.59E-01 -2.31E-01 4.26E-01
7 singlet -70.861387 4.18 33711 296.642 3.51E-03 1.59E-01 -5.58E-02 7.69E-02 1.85E-01
8 singlet -70.860096 4.21 33994 294.169 7.96E-04 -1.82E-02 5.30E-03 8.57E-02 8.78E-02
9 singlet -70.854297 4.37 35267 283.554 3.30E-02 -2.36E-01 -8.94E-03 -5.02E-01 5.55E-01
10 singlet -70.852458 4.42 35671 280.344 1.48E-01 -1.09 -1.09E-02 -4.05E-01 1.16
11 singlet -70.850595 4.47 36080 277.167 3.93E-02 -4.18E-01 -1.10E-02 4.28E-01 5.99E-01
12 singlet -70.850343 4.48 36135 276.744 2.60E-03 1.97E-02 -3.01E-02 -1.49E-01 1.54E-01
13 singlet -70.849680 4.50 36280 275.634 2.70E-01 8.80E-01 1.27E-03 1.29 1.56
14 singlet -70.847507 4.56 36757 272.057 1.11E-03 1.83E-02 -3.81E-02 -9.06E-02 1.00E-01
15 singlet -70.843659 4.66 37602 265.948 1.42E-03 3.40E-02 -9.11E-03 -1.06E-01 1.11E-01
16 singlet -70.839239 4.78 38572 259.258 5.10E-01 3.76E-02 2.71E-01 2.06 2.08
17 singlet -70.838311 4.81 38776 257.897 5.27E-01 1.87 -2.85E-01 -9.43E-01 2.11
18 singlet -70.837115 4.84 39038 256.164 1.75E-01 -5.12E-01 -1.98E-01 -1.08 1.21
19 singlet -70.832241 4.97 40108 249.330 1.18E-02 1.32E-01 -1.48E-01 2.40E-01 3.12E-01
20 singlet -70.830873 5.01 40408 247.479 6.32E-02 -1.53E-01 -2.57E-01 -6.51E-01 7.17E-01
21 singlet -70.829581 5.05 40692 245.754 6.91E-04 5.78E-02 4.74E-02 -7.60E-04 7.48E-02
22 singlet -70.827744 5.10 41095 243.342 1.55E-03 -7.17E-02 4.64E-02 -7.17E-02 1.11E-01
23 singlet -70.827378 5.11 41175 242.868 2.32E-01 1.11 -2.00E-01 -7.60E-01 1.36
24 singlet -70.826382 5.13 41394 241.585 1.31E-01 -3.09E-01 1.64E-03 -9.73E-01 1.02
25 singlet -70.824920 5.17 41715 239.727 1.13E-01 4.63E-01 -7.84E-01 2.53E-01 9.45E-01
26 singlet -70.821155 5.27 42541 235.071 3.44E-03 -7.12E-02 1.46E-01 1.28E-02 1.63E-01
27 singlet -70.818772 5.34 43064 232.216 1.12E-03 5.38E-02 -5.44E-02 5.21E-02 9.26E-02
28 singlet -70.817887 5.36 43258 231.173 8.32E-04 -7.66E-02 4.34E-03 2.09E-02 7.96E-02
29 singlet -70.817569 5.37 43328 230.801 5.68E-02 6.44E-01 -9.80E-02 8.12E-02 6.57E-01
30 singlet -70.814423 5.46 44018 227.180 3.18E-03 2.17E-02 2.34E-02 -1.50E-01 1.54E-01
31 singlet -70.813347 5.49 44254 225.968 8.71E-03 1.72E-01 1.77E-01 6.00E-02 2.54E-01
32 singlet -70.811488 5.54 44662 223.904 1.32E-03 -6.81E-02 -7.15E-02 -4.68E-03 9.89E-02
33 singlet -70.810969 5.55 44776 223.334 2.19E-03 9.72E-02 7.08E-02 -4.10E-02 1.27E-01
34 singlet -70.809090 5.60 45189 221.296 2.11E-03 -6.83E-02 9.87E-02 3.11E-02 1.24E-01
35 singlet -70.808806 5.61 45251 220.992 3.95E-03 6.02E-02 -3.07E-02 1.55E-01 1.69E-01
36 singlet -70.802807 5.77 46568 214.743 2.06E-02 -7.06E-03 -1.58E-01 3.47E-01 3.81E-01
37 singlet -70.799744 5.86 47240 211.687 1.52E-02 -8.10E-02 2.87E-01 1.30E-01 3.25E-01
38 singlet -70.799600 5.86 47272 211.545 7.44E-03 1.94E-02 -4.48E-02 -2.22E-01 2.27E-01
39 singlet -70.798823 5.88 47442 210.786 8.22E-02 -4.74E-01 -9.05E-03 5.88E-01 7.55E-01
40 singlet -70.797664 5.91 47696 209.661 2.70E-01 3.63E-01 5.38E-01 -1.20 1.36
41 singlet -70.797555 5.92 47720 209.556 4.34E-02 1.37E-01 2.04E-01 4.88E-01 5.47E-01
42 singlet -70.797192 5.93 47800 209.206 7.30E-02 2.12E-01 6.12E-01 2.86E-01 7.09E-01
43 singlet -70.795922 5.96 48079 207.994 9.01E-03 1.44E-01 1.04E-01 -1.73E-01 2.48E-01
44 singlet -70.794876 5.99 48308 207.005 1.37E-02 2.72E-01 -3.67E-02 1.33E-01 3.06E-01
45 singlet -70.792183 6.06 48899 204.503 1.67E-02 2.48E-01 -2.21E-01 -4.95E-02 3.36E-01
46 singlet -70.789246 6.14 49544 201.842 4.53E-03 -1.65E-01 4.72E-02 -2.14E-02 1.73E-01
47 singlet -70.788481 6.16 49712 201.161 9.65E-03 -8.35E-02 3.03E-02 2.36E-01 2.52E-01
48 singlet -70.788185 6.17 49777 200.899 2.19E-02 2.38E-01 -2.90E-01 6.35E-02 3.81E-01
49 singlet -70.787889 6.18 49842 200.637 4.25E-02 2.12E-01 -1.79E-01 -4.51E-01 5.30E-01
50 singlet -70.784995 6.26 50477 198.112 8.42E-02 -1.68E-01 4.73E-01 5.44E-01 7.41E-01
51 singlet -70.784542 6.27 50576 197.723 2.13E-02 4.90E-02 3.04E-01 -2.08E-01 3.72E-01
52 singlet -70.783821 6.29 50735 197.106 1.22E-01 -2.58E-01 8.04E-01 2.81E-01 8.90E-01
53 singlet -70.781769 6.35 51185 195.372 1.04E-02 3.81E-02 -4.10E-02 2.52E-01 2.58E-01
54 singlet -70.781313 6.36 51285 194.991 2.60E-03 3.12E-02 3.16E-02 -1.21E-01 1.29E-01
55 singlet -70.781070 6.37 51338 194.788 1.24E-03 1.23E-03 -8.46E-02 -2.81E-02 8.92E-02
56 singlet -70.779403 6.41 51704 193.409 1.08E-01 -6.13E-02 5.75E-01 5.99E-01 8.32E-01
57 singlet -70.778945 6.42 51805 193.034 9.31E-03 1.41E-02 -2.01E-01 -1.35E-01 2.43E-01
58 singlet -70.778778 6.43 51842 192.897 3.12E-03 -7.46E-02 4.53E-02 1.10E-01 1.40E-01
59 singlet -70.778694 6.43 51860 192.829 2.72E-03 -3.74E-03 -6.06E-02 1.16E-01 1.31E-01
60 singlet -70.778466 6.44 51910 192.643 1.07E-02 -1.48E-01 1.97E-01 8.54E-02 2.61E-01
61 singlet -70.778324 6.44 51941 192.528 8.45E-02 -2.84E-01 -5.22E-01 -4.26E-01 7.31E-01
62 singlet -70.777948 6.45 52024 192.222 2.78E-02 -2.04E-02 -4.14E-01 -6.33E-02 4.19E-01
63 singlet -70.777510 6.46 52120 191.867 2.85E-02 1.11E-01 -3.28E-01 -2.44E-01 4.24E-01
64 singlet -70.777014 6.48 52229 191.468 5.95E-02 1.91E-01 4.54E-01 3.62E-01 6.12E-01
65 singlet -70.776655 6.49 52307 191.180 3.01E-02 1.47E-01 -3.06E-01 -2.72E-01 4.35E-01
66 singlet -70.776452 6.49 52352 191.017 1.48E-03 3.15E-02 1.51E-02 8.99E-02 9.64E-02
67 singlet -70.775907 6.51 52472 190.581 1.33E-01 2.48E-01 -8.77E-01 6.58E-02 9.14E-01
68 singlet -70.775474 6.52 52567 190.236 3.43E-02 -1.99E-01 2.74E-01 3.16E-01 4.63E-01
69 singlet -70.774524 6.54 52775 189.485 1.79E-01 -4.90E-01 -9.14E-02 -9.33E-01 1.05
70 singlet -70.773278 6.58 53049 188.508 3.25E-03 1.09E-01 -4.44E-02 7.97E-02 1.42E-01
71 singlet -70.772858 6.59 53141 188.181 8.45E-02 8.85E-02 -5.27E-01 -4.87E-01 7.23E-01
72 singlet -70.772620 6.60 53193 187.997 4.47E-02 3.27E-01 -3.19E-01 2.60E-01 5.26E-01
73 singlet -70.771991 6.61 53331 187.510 8.05E-02 -1.72E-01 -4.51E-01 -5.13E-01 7.04E-01
74 singlet -70.771590 6.62 53419 187.201 9.51E-03 -1.16E-01 1.32E-01 -1.65E-01 2.42E-01
75 singlet -70.770991 6.64 53550 186.742 1.65E-03 -6.11E-02 -1.50E-03 -8.03E-02 1.00E-01
76 singlet -70.770566 6.65 53644 186.417 7.54E-03 -1.41E-01 5.06E-02 1.53E-01 2.15E-01
77 singlet -70.770415 6.66 53677 186.301 1.11E-02 1.47E-01 -1.67E-01 -1.35E-01 2.61E-01
78 singlet -70.769175 6.69 53949 185.362 9.96E-04 -6.50E-02 3.33E-02 2.73E-02 7.79E-02
79 singlet -70.768790 6.70 54034 185.072 1.20E-02 5.09E-02 -5.93E-03 -2.65E-01 2.70E-01
80 singlet -70.768699 6.70 54054 185.003 9.11E-03 9.22E-03 1.23E-01 2.00E-01 2.35E-01
81 singlet -70.768365 6.71 54127 184.753 8.88E-04 -9.74E-03 -6.55E-02 -3.17E-02 7.35E-02
82 singlet -70.767330 6.74 54354 183.980 5.13E-03 6.19E-02 9.68E-02 1.33E-01 1.76E-01
83 singlet -70.766876 6.75 54454 183.644 3.17E-02 -5.00E-02 3.22E-01 2.92E-01 4.38E-01
84 singlet -70.766583 6.76 54518 183.428 4.02E-02 -5.66E-02 -4.57E-01 -1.74E-01 4.92E-01
85 singlet -70.766450 6.76 54547 183.329 2.07E-02 -7.59E-02 7.63E-02 3.37E-01 3.53E-01
86 singlet -70.766127 6.77 54618 183.092 1.29E-02 -1.02E-01 2.00E-03 -2.60E-01 2.79E-01
87 singlet -70.765975 6.78 54651 182.980 1.91E-02 2.70E-01 -3.48E-02 2.03E-01 3.39E-01
88 singlet -70.764742 6.81 54922 182.078 5.46E-03 3.38E-02 1.64E-01 6.82E-02 1.81E-01
89 singlet -70.763843 6.83 55119 181.426 3.61E-03 7.34E-02 1.16E-01 5.18E-02 1.47E-01
90 singlet -70.763419 6.85 55212 181.121 8.97E-03 5.84E-02 -2.23E-01 1.64E-02 2.31E-01
91 singlet -70.761965 6.88 55531 180.080 3.50E-02 -1.11E-01 -2.41E-01 3.70E-01 4.55E-01
92 singlet -70.761258 6.90 55687 179.578 3.20E-03 -1.13E-01 -5.22E-02 -5.75E-02 1.37E-01
93 singlet -70.760670 6.92 55816 179.162 5.66E-02 4.15E-01 -7.45E-03 4.02E-01 5.77E-01
94 singlet -70.759717 6.95 56025 178.494 1.44E-02 -1.77E-01 2.30E-01 -2.48E-02 2.91E-01
95 singlet -70.759569 6.95 56057 178.390 1.77E-03 2.69E-02 -7.33E-02 6.57E-02 1.02E-01
96 singlet -70.759464 6.95 56080 178.317 6.91E-03 -7.53E-02 1.64E-01 8.89E-02 2.01E-01
97 singlet -70.758875 6.97 56210 177.907 9.35E-03 -1.95E-01 1.28E-01 -1.23E-02 2.34E-01
98 singlet -70.758698 6.97 56249 177.784 5.87E-03 -1.37E-01 -5.59E-02 -1.10E-01 1.85E-01
99 singlet -70.758615 6.98 56267 177.726 3.98E-03 -7.64E-02 5.92E-02 1.18E-01 1.52E-01
100 singlet -70.758259 6.99 56345 177.480 1.79E-02 1.66E-01 1.76E-01 2.14E-01 3.23E-01
101 singlet -70.757701 7.00 56467 177.095 1.55E-02 -1.84E-01 -1.92E-01 -1.40E-01 3.01E-01
102 singlet -70.757444 7.01 56524 176.919 1.44E-04 -2.94E-03 -6.89E-03 2.80E-02 2.89E-02
103 singlet -70.756603 7.03 56708 176.343 1.98E-03 2.04E-02 4.72E-02 9.41E-02 1.07E-01
104 singlet -70.756095 7.04 56820 175.997 1.82E-02 1.46E-01 2.25E-01 1.82E-01 3.25E-01
105 singlet -70.755858 7.05 56872 175.835 8.78E-03 3.16E-03 2.09E-01 8.31E-02 2.25E-01
106 singlet -70.755468 7.06 56957 175.571 4.47E-03 -4.47E-02 7.56E-02 1.34E-01 1.60E-01
107 singlet -70.754407 7.09 57190 174.856 1.46E-02 -2.79E-01 -5.88E-02 5.48E-02 2.90E-01
108 singlet -70.754132 7.10 57251 174.672 1.33E-02 6.03E-02 1.03E-01 -2.49E-01 2.76E-01
109 singlet -70.753613 7.11 57365 174.325 1.87E-02 1.78E-01 2.06E-01 1.82E-01 3.28E-01
110 singlet -70.753138 7.13 57469 174.009 1.84E-04 2.19E-02 2.23E-02 -8.43E-03 3.25E-02
111 singlet -70.752670 7.14 57571 173.699 2.83E-02 1.98E-01 -1.01E-02 -3.50E-01 4.02E-01
112 singlet -70.752167 7.15 57682 173.367 2.33E-02 -1.74E-01 -2.48E-01 -2.02E-01 3.64E-01
113 singlet -70.751869 7.16 57747 173.170 1.58E-02 8.00E-02 -4.42E-02 2.85E-01 3.00E-01
114 singlet -70.751676 7.16 57790 173.043 2.14E-02 3.53E-02 6.21E-03 -3.47E-01 3.49E-01
115 singlet -70.751157 7.18 57904 172.703 1.55E-02 1.30E-01 1.08E-01 -2.43E-01 2.97E-01
116 singlet -70.750338 7.20 58083 172.168 1.51E-03 8.94E-02 -2.45E-02 1.16E-03 9.27E-02
117 singlet -70.750221 7.20 58109 172.092 2.59E-02 3.13E-01 7.49E-02 2.07E-01 3.83E-01
118 singlet -70.750050 7.21 58147 171.981 1.87E-02 2.64E-01 4.31E-02 1.84E-01 3.25E-01
119 singlet -70.749760 7.22 58210 171.793 2.20E-03 5.15E-02 -7.57E-02 6.38E-02 1.11E-01
120 singlet -70.749060 7.24 58364 171.341 1.22E-02 1.94E-01 1.69E-01 -4.99E-02 2.62E-01
121 singlet -70.748648 7.25 58454 171.075 9.56E-03 2.01E-01 -1.11E-01 -2.45E-02 2.32E-01
122 singlet -70.748391 7.25 58511 170.911 5.47E-03 -5.06E-02 1.69E-02 1.67E-01 1.75E-01
123 singlet -70.748308 7.26 58529 170.857 5.80E-03 -7.47E-02 1.24E-01 1.08E-01 1.80E-01
124 singlet -70.747746 7.27 58652 170.499 6.19E-03 -1.26E-01 -1.22E-01 -6.06E-02 1.86E-01
125 singlet -70.747591 7.28 58686 170.400 7.45E-04 4.45E-02 3.79E-03 4.67E-02 6.46E-02
126 singlet -70.747458 7.28 58715 170.315 7.10E-04 3.76E-03 6.26E-02 6.98E-03 6.30E-02
127 singlet -70.746964 7.29 58824 170.001 9.02E-03 4.97E-02 -1.81E-01 -1.22E-01 2.24E-01
128 singlet -70.746458 7.31 58935 169.681 1.36E-03 -3.61E-02 7.78E-02 1.66E-02 8.74E-02
129 singlet -70.745558 7.33 59132 169.114 4.73E-03 1.37E-01 6.74E-02 5.33E-02 1.62E-01
130 singlet -70.745090 7.34 59235 168.821 1.47E-02 2.58E-02 2.74E-01 7.51E-02 2.86E-01
131 singlet -70.745068 7.34 59240 168.807 1.84E-02 1.79E-01 -2.63E-01 3.48E-02 3.20E-01
132 singlet -70.744951 7.35 59266 168.733 1.20E-02 -2.01E-01 -1.60E-01 2.41E-02 2.58E-01
133 singlet -70.744735 7.35 59313 168.598 2.35E-03 -1.26E-02 6.15E-03 -1.13E-01 1.14E-01
134 singlet -70.744094 7.37 59454 168.199 5.31E-03 -6.46E-02 -8.40E-02 1.34E-01 1.71E-01
135 singlet -70.742987 7.40 59697 167.515 7.87E-03 -6.33E-02 1.05E-02 -1.98E-01 2.08E-01
136 singlet -70.742882 7.40 59720 167.451 4.35E-03 6.00E-02 1.20E-01 -7.68E-02 1.54E-01
137 singlet -70.742630 7.41 59775 167.296 7.41E-02 -3.57E-01 -4.79E-01 2.25E-01 6.38E-01
138 singlet -70.742486 7.41 59807 167.208 4.22E-03 9.66E-02 -9.90E-02 -6.42E-02 1.52E-01
139 singlet -70.741640 7.44 59992 166.690 2.77E-03 6.69E-02 4.45E-02 -9.36E-02 1.23E-01
140 singlet -70.740888 7.46 60157 166.232 3.58E-03 1.23E-01 6.50E-02 -3.91E-03 1.40E-01
141 singlet -70.739650 7.49 60429 165.485 1.03E-01 -5.00E-01 -5.58E-01 -3.05E-02 7.50E-01
142 singlet -70.739081 7.51 60554 165.144 1.32E-02 -9.94E-02 2.48E-01 -1.53E-02 2.67E-01
143 singlet -70.738984 7.51 60575 165.085 6.51E-03 -1.27E-01 -1.37E-01 -8.47E-03 1.88E-01
144 singlet -70.738745 7.52 60628 164.943 3.63E-02 2.80E-01 3.36E-01 7.15E-02 4.44E-01
145 singlet -70.738111 7.53 60767 164.565 4.67E-02 -3.13E-02 5.42E-02 4.99E-01 5.03E-01
146 singlet -70.737676 7.55 60862 164.307 2.25E-02 3.37E-01 7.92E-02 4.08E-02 3.49E-01
147 singlet -70.737341 7.55 60936 164.109 2.34E-02 -1.20E-01 2.03E-01 2.65E-01 3.55E-01
148 singlet -70.737143 7.56 60979 163.992 5.41E-03 -1.83E-02 -1.46E-01 8.67E-02 1.71E-01
149 singlet -70.736835 7.57 61047 163.810 4.31E-03 -9.71E-02 2.82E-02 -1.14E-01 1.52E-01
150 singlet -70.736751 7.57 61065 163.761 2.90E-02 1.72E-01 3.51E-01 -5.96E-02 3.95E-01
151 singlet -70.736476 7.58 61126 163.599 3.63E-04 -4.22E-02 -9.95E-03 8.47E-03 4.42E-02
152 singlet -70.736349 7.58 61154 163.524 6.95E-03 1.56E-01 -1.07E-01 3.81E-02 1.93E-01
153 singlet -70.735970 7.59 61237 163.302 2.09E-02 -4.11E-02 -3.31E-01 2.94E-02 3.35E-01
154 singlet -70.735358 7.61 61371 162.945 4.03E-03 5.75E-02 8.78E-02 1.03E-01 1.47E-01
155 singlet -70.735157 7.61 61415 162.828 9.90E-03 6.74E-02 1.25E-01 1.80E-01 2.30E-01
156 singlet -70.734716 7.63 61512 162.572 1.03E-03 7.42E-02 2.87E-03 -5.19E-03 7.44E-02
157 singlet -70.734643 7.63 61528 162.529 9.27E-03 -8.13E-02 -3.67E-02 -2.04E-01 2.22E-01
158 singlet -70.734524 7.63 61554 162.460 6.07E-03 -1.57E-01 2.23E-02 8.54E-02 1.80E-01
159 singlet -70.734168 7.64 61632 162.255 1.26E-02 -1.37E-01 7.56E-02 2.07E-01 2.60E-01
160 singlet -70.733821 7.65 61708 162.054 9.16E-03 -2.12E-01 2.21E-02 -5.78E-02 2.21E-01
161 singlet -70.733619 7.66 61753 161.938 2.74E-03 -3.32E-02 -1.08E-01 -4.25E-02 1.20E-01
162 singlet -70.732789 7.68 61935 161.462 1.18E-02 -1.86E-01 -1.63E-01 -3.46E-02 2.50E-01
163 singlet -70.732266 7.69 62050 161.163 4.96E-03 8.44E-02 -5.39E-02 1.27E-01 1.62E-01
164 singlet -70.731957 7.70 62118 160.987 7.40E-03 1.20E-01 -6.87E-03 1.56E-01 1.98E-01
165 singlet -70.731729 7.71 62167 160.858 4.26E-02 -2.83E-01 -1.41E-01 3.54E-01 4.75E-01
166 singlet -70.731661 7.71 62183 160.818 8.40E-03 1.86E-01 9.77E-02 3.00E-03 2.10E-01
167 singlet -70.731361 7.72 62248 160.649 8.56E-02 -4.80E-01 -1.45E-01 4.48E-01 6.73E-01
168 singlet -70.731080 7.73 62310 160.489 3.90E-03 1.40E-01 2.16E-02 -2.06E-02 1.43E-01
169 singlet -70.730485 7.74 62441 160.154 1.32E-02 -2.36E-01 -8.77E-02 -7.94E-02 2.64E-01
170 singlet -70.730232 7.75 62496 160.012 4.12E-03 -8.67E-02 -1.18E-01 -1.11E-02 1.47E-01
171 singlet -70.730152 7.75 62514 159.967 3.22E-03 1.10E-01 6.91E-02 7.84E-03 1.30E-01
172 singlet -70.729809 7.76 62589 159.774 5.83E-03 -3.07E-02 -1.46E-01 9.15E-02 1.75E-01
173 singlet -70.729644 7.76 62625 159.682 2.33E-02 -1.24E-01 -2.89E-01 1.53E-01 3.50E-01
174 singlet -70.729448 7.77 62668 159.572 6.05E-02 -4.04E-01 -3.86E-01 7.10E-02 5.63E-01
175 singlet -70.729091 7.78 62747 159.373 3.06E-02 1.01E-01 -3.87E-01 2.05E-02 4.01E-01
176 singlet -70.728997 7.78 62767 159.321 3.87E-03 -2.27E-02 1.27E-01 5.88E-02 1.42E-01
177 singlet -70.728438 7.80 62890 159.010 1.76E-02 2.57E-01 -1.99E-02 -1.60E-01 3.03E-01
178 singlet -70.728379 7.80 62903 158.977 7.12E-02 4.11E-01 2.57E-01 -3.69E-01 6.10E-01
179 singlet -70.728141 7.81 62955 158.845 2.94E-02 2.78E-01 1.21E-01 2.47E-01 3.92E-01
180 singlet -70.727810 7.81 63028 158.662 4.79E-03 8.79E-02 -1.31E-01 -1.03E-02 1.58E-01
181 singlet -70.727763 7.82 63038 158.636 8.66E-03 -1.83E-01 9.42E-02 -5.05E-02 2.12E-01
182 singlet -70.727011 7.84 63203 158.222 4.83E-03 -6.36E-02 -6.49E-02 1.30E-01 1.58E-01
183 singlet -70.726809 7.84 63247 158.111 7.74E-03 1.44E-01 3.37E-02 -1.35E-01 2.00E-01
184 singlet -70.726780 7.84 63254 158.095 8.31E-03 -6.48E-02 1.90E-01 -5.23E-02 2.07E-01
185 singlet -70.726600 7.85 63293 157.997 5.71E-03 1.69E-01 -1.99E-02 -2.70E-02 1.72E-01
186 singlet -70.726132 7.86 63396 157.741 3.76E-03 1.38E-01 -1.20E-02 1.27E-02 1.39E-01
187 singlet -70.725618 7.87 63509 157.461 1.19E-02 -1.62E-01 -1.79E-01 -5.61E-02 2.48E-01
188 singlet -70.725196 7.89 63601 157.231 1.79E-02 -1.98E-01 -2.24E-01 -5.68E-02 3.05E-01
189 singlet -70.725040 7.89 63636 157.147 3.58E-03 -2.14E-02 1.26E-01 -4.44E-02 1.36E-01
190 singlet -70.724863 7.89 63674 157.051 4.89E-03 1.42E-01 -1.47E-03 7.06E-02 1.59E-01
191 singlet -70.724476 7.91 63759 156.841 2.71E-02 -2.32E-01 -2.31E-01 1.81E-01 3.74E-01
192 singlet -70.724202 7.91 63819 156.694 1.14E-02 -1.55E-01 -1.82E-01 -3.55E-02 2.42E-01
193 singlet -70.723855 7.92 63896 156.507 1.42E-02 -2.32E-01 5.11E-02 -1.28E-01 2.70E-01
194 singlet -70.723577 7.93 63957 156.358 5.45E-02 -1.71E-01 4.99E-01 4.72E-02 5.30E-01
195 singlet -70.723371 7.94 64002 156.247 2.72E-02 5.59E-02 3.58E-01 9.15E-02 3.74E-01
196 singlet -70.723171 7.94 64046 156.140 1.16E-02 1.14E-01 2.67E-02 -2.14E-01 2.44E-01
197 singlet -70.723100 7.94 64061 156.102 5.45E-03 8.79E-02 -1.31E-01 -5.39E-02 1.67E-01
198 singlet -70.722863 7.95 64113 155.975 1.69E-02 1.62E-01 -8.59E-02 -2.31E-01 2.95E-01
199 singlet -70.722487 7.96 64196 155.775 5.05E-03 -7.52E-02 5.99E-02 1.29E-01 1.60E-01
200 singlet -70.722364 7.96 64223 155.709 1.92E-02 2.62E-01 -2.00E-02 -1.72E-01 3.14E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.68Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 104a -2.3325 7.5
100a -7.2087 105a -2.0929 1.34
100a -7.2087 106a -1.6918 2.83
100a -7.2087 107a -1.6398 2.09
101a -7.1824 104a -2.3325 2.59
103a -6.7415 104a -2.3325 79.91

2 singlet∆E (eV): 3.72Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 104a -2.3325 49.58
100a -7.2087 105a -2.0929 3.84
100a -7.2087 106a -1.6918 17.47
100a -7.2087 107a -1.6398 8.58
100a -7.2087 108a -1.3963 1.11
101a -7.1824 105a -2.0929 1.08
101a -7.1824 107a -1.6398 1.69
103a -6.7415 104a -2.3325 13.2

3 singlet∆E (eV): 3.73Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 107a -1.6398 1.51
101a -7.1824 104a -2.3325 46.66
101a -7.1824 105a -2.0929 14.95
101a -7.1824 106a -1.6918 5.78
101a -7.1824 107a -1.6398 20.07
101a -7.1824 108a -1.3963 4.18
103a -6.7415 104a -2.3325 3.2

4 singlet∆E (eV): 3.89Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.7415 104a -2.3325 1.48
103a -6.7415 105a -2.0929 95.89

5 singlet∆E (eV): 4.04Osc. strength : 2.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 104a -2.3325 1.11
99a -7.3539 105a -2.0929 7.44
102a -7.1358 104a -2.3325 84.68
102a -7.1358 106a -1.6918 2.2

6 singlet∆E (eV): 4.17Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 104a -2.3325 28.89
99a -7.3539 106a -1.6918 3.98
100a -7.2087 104a -2.3325 1.41
100a -7.2087 105a -2.0929 2.38
100a -7.2087 106a -1.6918 3.99
100a -7.2087 107a -1.6398 1.24
102a -7.1358 105a -2.0929 49.66
102a -7.1358 107a -1.6398 2.64

7 singlet∆E (eV): 4.18Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 104a -2.3325 2.75
100a -7.2087 104a -2.3325 14.62
100a -7.2087 105a -2.0929 21.51
100a -7.2087 106a -1.6918 35.55
100a -7.2087 107a -1.6398 12.25
101a -7.1824 105a -2.0929 1.39
101a -7.1824 106a -1.6918 2.47
102a -7.1358 105a -2.0929 5.56

8 singlet∆E (eV): 4.21Osc. strength : 7.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 105a -2.0929 1.1
100a -7.2087 106a -1.6918 1.11
100a -7.2087 107a -1.6398 1.42
101a -7.1824 104a -2.3325 8.3
101a -7.1824 105a -2.0929 29.44
101a -7.1824 106a -1.6918 22.41
101a -7.1824 107a -1.6398 30.21
101a -7.1824 108a -1.3963 3.64

9 singlet∆E (eV): 4.37Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 104a -2.3325 56.15
99a -7.3539 105a -2.0929 2.27
102a -7.1358 104a -2.3325 1.18
102a -7.1358 105a -2.0929 36.91

10 singlet∆E (eV): 4.42Osc. strength : 1.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 105a -2.0929 13.44
102a -7.1358 104a -2.3325 2.06
103a -6.7415 106a -1.6918 75.48
103a -6.7415 107a -1.6398 3.96

11 singlet∆E (eV): 4.47Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 104a -2.3325 1.47
99a -7.3539 105a -2.0929 64.75
99a -7.3539 107a -1.6398 1.12
102a -7.1358 104a -2.3325 6.52
102a -7.1358 105a -2.0929 1.31
102a -7.1358 106a -1.6918 2.45
103a -6.7415 106a -1.6918 18.93

12 singlet∆E (eV): 4.48Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 104a -2.3325 2.47
100a -7.2087 105a -2.0929 2.52
101a -7.1824 104a -2.3325 37.69
101a -7.1824 105a -2.0929 48.37
101a -7.1824 106a -1.6918 2.1
101a -7.1824 107a -1.6398 4.08

13 singlet∆E (eV): 4.50Osc. strength : 2.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 105a -2.0929 2.46
103a -6.7415 106a -1.6918 2.12
103a -6.7415 107a -1.6398 92.36

14 singlet∆E (eV): 4.56Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 104a -2.3325 21.74
100a -7.2087 105a -2.0929 65.15
100a -7.2087 106a -1.6918 6.51
100a -7.2087 107a -1.6398 1.63
101a -7.1824 104a -2.3325 1.17
101a -7.1824 105a -2.0929 2.45

15 singlet∆E (eV): 4.66Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 104a -2.3325 98.41

16 singlet∆E (eV): 4.78Osc. strength : 5.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 105a -2.0929 12.61
98a -7.5147 107a -1.6398 2.47
98a -7.5147 108a -1.3963 7.49
99a -7.3539 106a -1.6918 2.38
102a -7.1358 106a -1.6918 3.13
102a -7.1358 107a -1.6398 6.96
103a -6.7415 108a -1.3963 50.33
103a -6.7415 109a -0.4218 2.71
103a -6.7415 110a -0.3972 7.04

17 singlet∆E (eV): 4.81Osc. strength : 5.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 105a -2.0929 1.38
99a -7.3539 105a -2.0929 5.58
99a -7.3539 107a -1.6398 1.59
102a -7.1358 106a -1.6918 81.85
102a -7.1358 107a -1.6398 1.74

18 singlet∆E (eV): 4.84Osc. strength : 1.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 105a -2.0929 53.3
98a -7.5147 107a -1.6398 1.86
98a -7.5147 108a -1.3963 6.66
99a -7.3539 106a -1.6918 1.2
102a -7.1358 107a -1.6398 8.1
103a -6.7415 108a -1.3963 21.28
103a -6.7415 109a -0.4218 1.34
103a -6.7415 110a -0.3972 3.46

19 singlet∆E (eV): 4.97Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 105a -2.0929 23.84
98a -7.5147 107a -1.6398 7.17
98a -7.5147 108a -1.3963 15
99a -7.3539 106a -1.6918 3.12
102a -7.1358 107a -1.6398 31.13
102a -7.1358 108a -1.3963 1.79
103a -6.7415 109a -0.4218 3.74
103a -6.7415 110a -0.3972 9.16

20 singlet∆E (eV): 5.01Osc. strength : 6.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 105a -2.0929 7.95
98a -7.5147 107a -1.6398 5.05
98a -7.5147 108a -1.3963 10.73
99a -7.3539 106a -1.6918 27.85
99a -7.3539 107a -1.6398 1
102a -7.1358 107a -1.6398 31.05
103a -6.7415 108a -1.3963 6.76
103a -6.7415 109a -0.4218 1.74
103a -6.7415 110a -0.3972 4.3

21 singlet∆E (eV): 5.05Osc. strength : 6.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 106a -1.6918 3.28
100a -7.2087 107a -1.6398 1.73
101a -7.1824 106a -1.6918 61.25
101a -7.1824 107a -1.6398 32.12

22 singlet∆E (eV): 5.10Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 106a -1.6918 26.73
100a -7.2087 107a -1.6398 66.63
101a -7.1824 106a -1.6918 1.22
101a -7.1824 107a -1.6398 3.29

23 singlet∆E (eV): 5.10Osc. strength : 2.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5987 104a -2.3325 1.54
99a -7.3539 106a -1.6918 12.95
99a -7.3539 107a -1.6398 72.86
102a -7.1358 106a -1.6918 3
102a -7.1358 108a -1.3963 1.94
103a -6.7415 108a -1.3963 1.25

24 singlet∆E (eV): 5.13Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 107a -1.6398 1.98
102a -7.1358 107a -1.6398 1.34
102a -7.1358 108a -1.3963 91.84

25 singlet∆E (eV): 5.17Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 107a -1.6398 1
98a -7.5147 108a -1.3963 1.86
99a -7.3539 104a -2.3325 4.72
99a -7.3539 106a -1.6918 41.52
99a -7.3539 107a -1.6398 14.33
102a -7.1358 105a -2.0929 1.54
102a -7.1358 106a -1.6918 1.12
102a -7.1358 107a -1.6398 10.95
103a -6.7415 108a -1.3963 11.79

26 singlet∆E (eV): 5.27Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 108a -1.3963 1.78
101a -7.1824 106a -1.6918 2.26
101a -7.1824 107a -1.6398 6.32
101a -7.1824 108a -1.3963 87.43

27 singlet∆E (eV): 5.34Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 108a -1.3963 2.13
100a -7.2087 108a -1.3963 93.04
101a -7.1824 108a -1.3963 1.95

28 singlet∆E (eV): 5.36Osc. strength : 8.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 106a -1.6918 96.22
98a -7.5147 108a -1.3963 1.98

29 singlet∆E (eV): 5.37Osc. strength : 5.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5987 104a -2.3325 2.67
99a -7.3539 108a -1.3963 89.71
100a -7.2087 108a -1.3963 2.01

30 singlet∆E (eV): 5.46Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 107a -1.6398 79.13
98a -7.5147 108a -1.3963 17.53
103a -6.7415 110a -0.3972 1.57

31 singlet∆E (eV): 5.49Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 1.56
93a -9.4436 105a -2.0929 5.79
94a -9.3595 104a -2.3325 9.43
94a -9.3595 105a -2.0929 2.66
94a -9.3595 106a -1.6918 2.4
96a -8.7362 105a -2.0929 1.71
97a -8.5987 104a -2.3325 64.28
99a -7.3539 107a -1.6398 1.53
99a -7.3539 108a -1.3963 2.01

32 singlet∆E (eV): 5.54Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 104a -2.3325 1.21
93a -9.4436 104a -2.3325 19.42
93a -9.4436 106a -1.6918 6.45
94a -9.3595 104a -2.3325 7.04
94a -9.3595 105a -2.0929 30.8
94a -9.3595 106a -1.6918 1.31
94a -9.3595 107a -1.6398 2.61
95a -8.9218 104a -2.3325 11.13
95a -8.9218 106a -1.6918 1.08
96a -8.7362 104a -2.3325 2.06

33 singlet∆E (eV): 5.55Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 1.97
93a -9.4436 105a -2.0929 20.44
93a -9.4436 107a -1.6398 2.55
94a -9.3595 104a -2.3325 21.06
94a -9.3595 105a -2.0929 1.06
94a -9.3595 106a -1.6918 6
95a -8.9218 105a -2.0929 7.07
96a -8.7362 104a -2.3325 18.79
97a -8.5987 104a -2.3325 12.32

34 singlet∆E (eV): 5.60Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 105a -2.0929 2.56
94a -9.3595 104a -2.3325 1.91
95a -8.9218 104a -2.3325 2.23
96a -8.7362 104a -2.3325 16.38
97a -8.5987 104a -2.3325 1.07
97a -8.5987 105a -2.0929 1
103a -6.7415 109a -0.4218 45.78
103a -6.7415 110a -0.3972 12.11
103a -6.7415 111a -0.1273 4.53
103a -6.7415 113a 0.0920 2.97

35 singlet∆E (eV): 5.61Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 105a -2.0929 3.73
94a -9.3595 104a -2.3325 2.24
94a -9.3595 105a -2.0929 1.02
95a -8.9218 104a -2.3325 5.43
96a -8.7362 104a -2.3325 44.26
97a -8.5987 105a -2.0929 5.97
103a -6.7415 109a -0.4218 18.42
103a -6.7415 110a -0.3972 6.42
103a -6.7415 111a -0.1273 1.54
103a -6.7415 113a 0.0920 1.51

36 singlet∆E (eV): 5.77Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 104a -2.3325 5.63
96a -8.7362 106a -1.6918 1.92
97a -8.5987 105a -2.0929 79.66
97a -8.5987 107a -1.6398 1.61

37 singlet∆E (eV): 5.86Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 104a -2.3325 10.95
95a -8.9218 105a -2.0929 2.41
96a -8.7362 104a -2.3325 1.62
96a -8.7362 105a -2.0929 66.11
96a -8.7362 106a -1.6918 1.29
96a -8.7362 107a -1.6398 2.47
97a -8.5987 106a -1.6918 7.67

38 singlet∆E (eV): 5.86Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 1.61
93a -9.4436 105a -2.0929 1.73
93a -9.4436 106a -1.6918 2.2
94a -9.3595 105a -2.0929 8.35
94a -9.3595 107a -1.6398 1.43
95a -8.9218 104a -2.3325 65.24
96a -8.7362 104a -2.3325 2.94
96a -8.7362 105a -2.0929 9.42
97a -8.5987 104a -2.3325 1.62
97a -8.5987 106a -1.6918 1.07

39 singlet∆E (eV): 5.88Osc. strength : 8.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 108a -1.3963 3.03
99a -7.3539 111a -0.1273 7.8
99a -7.3539 112a 0.0522 1.82
102a -7.1358 109a -0.4218 45.7
102a -7.1358 110a -0.3972 18.06
102a -7.1358 113a 0.0920 1.18
103a -6.7415 110a -0.3972 4.96
103a -6.7415 112a 0.0522 4.66
103a -6.7415 113a 0.0920 6.96

40 singlet∆E (eV): 5.91Osc. strength : 2.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 108a -1.3963 22.28
101a -7.1824 109a -0.4218 2.01
101a -7.1824 110a -0.3972 1.13
101a -7.1824 111a -0.1273 2.26
101a -7.1824 112a 0.0522 1.08
102a -7.1358 109a -0.4218 7.83
102a -7.1358 110a -0.3972 1.02
103a -6.7415 109a -0.4218 10.03
103a -6.7415 110a -0.3972 31.58
103a -6.7415 111a -0.1273 4.12

41 singlet∆E (eV): 5.92Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 108a -1.3963 1.31
100a -7.2087 111a -0.1273 4.52
100a -7.2087 112a 0.0522 1.89
101a -7.1824 109a -0.4218 35.72
101a -7.1824 110a -0.3972 16.15
101a -7.1824 111a -0.1273 15.81
101a -7.1824 112a 0.0522 6.94
101a -7.1824 113a 0.0920 4.66
101a -7.1824 114a 0.3562 1.71
101a -7.1824 118a 0.6450 1.14

42 singlet∆E (eV): 5.93Osc. strength : 7.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 108a -1.3963 1.22
100a -7.2087 109a -0.4218 37.92
100a -7.2087 110a -0.3972 13.85
100a -7.2087 111a -0.1273 11.89
100a -7.2087 112a 0.0522 4.88
100a -7.2087 113a 0.0920 5.56
100a -7.2087 114a 0.3562 2.91
101a -7.1824 111a -0.1273 4.63
101a -7.1824 112a 0.0522 1.94
103a -6.7415 110a -0.3972 3.09

43 singlet∆E (eV): 5.96Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 108a -1.3963 1.07
99a -7.3539 109a -0.4218 6.53
99a -7.3539 110a -0.3972 2.36
100a -7.2087 109a -0.4218 3.79
100a -7.2087 110a -0.3972 1.34
100a -7.2087 111a -0.1273 1.88
102a -7.1358 111a -0.1273 5.96
102a -7.1358 112a 0.0522 1.8
103a -6.7415 109a -0.4218 1.78
103a -6.7415 110a -0.3972 6.26

44 singlet∆E (eV): 5.99Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 109a -0.4218 20.98
99a -7.3539 110a -0.3972 7.54
99a -7.3539 113a 0.0920 1.09
102a -7.1358 109a -0.4218 2.01
102a -7.1358 111a -0.1273 19.32
102a -7.1358 112a 0.0522 2.52
103a -6.7415 109a -0.4218 3.39
103a -6.7415 111a -0.1273 8.66
103a -6.7415 112a 0.0522 19.36
103a -6.7415 113a 0.0920 7.49

45 singlet∆E (eV): 6.06Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 3.76
94a -9.3595 104a -2.3325 20.76
95a -8.9218 105a -2.0929 60.77
96a -8.7362 105a -2.0929 3.35
96a -8.7362 107a -1.6398 1.33
97a -8.5987 106a -1.6918 3.71

46 singlet∆E (eV): 6.14Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.7415 109a -0.4218 1.63
103a -6.7415 112a 0.0522 18.86
103a -6.7415 113a 0.0920 58.71
103a -6.7415 114a 0.3562 6.39
103a -6.7415 116a 0.4777 1.2
103a -6.7415 117a 0.5672 2.37

47 singlet∆E (eV): 6.16Osc. strength : 9.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 40.53
93a -9.4436 105a -2.0929 2.04
93a -9.4436 106a -1.6918 2.32
94a -9.3595 104a -2.3325 5.4
94a -9.3595 105a -2.0929 16.06
94a -9.3595 106a -1.6918 3.45
94a -9.3595 107a -1.6398 4.47
96a -8.7362 106a -1.6918 10.01
97a -8.5987 107a -1.6398 8.11

48 singlet∆E (eV): 6.17Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 1.72
93a -9.4436 105a -2.0929 8
93a -9.4436 107a -1.6398 3.22
94a -9.3595 104a -2.3325 10.53
94a -9.3595 106a -1.6918 4.61
95a -8.9218 105a -2.0929 8.02
99a -7.3539 109a -0.4218 4.06
99a -7.3539 110a -0.3972 1.68
102a -7.1358 109a -0.4218 1.36
102a -7.1358 111a -0.1273 3

49 singlet∆E (eV): 6.18Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 6.97
93a -9.4436 105a -2.0929 9.36
93a -9.4436 107a -1.6398 4.8
94a -9.3595 104a -2.3325 11.07
94a -9.3595 106a -1.6918 5.1
95a -8.9218 105a -2.0929 11.62
99a -7.3539 109a -0.4218 3.78
99a -7.3539 110a -0.3972 1.63
102a -7.1358 109a -0.4218 1.75
102a -7.1358 111a -0.1273 3.21

50 singlet∆E (eV): 6.26Osc. strength : 8.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 4.69
94a -9.3595 104a -2.3325 1.11
95a -8.9218 107a -1.6398 1.21
96a -8.7362 105a -2.0929 1.19
96a -8.7362 107a -1.6398 2.76
97a -8.5987 106a -1.6918 40.18
97a -8.5987 107a -1.6398 31.55
102a -7.1358 109a -0.4218 1.48
102a -7.1358 110a -0.3972 4.08

51 singlet∆E (eV): 6.27Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5987 106a -1.6918 4.16
98a -7.5147 108a -1.3963 1.4
102a -7.1358 109a -0.4218 27.36
102a -7.1358 110a -0.3972 58.32

52 singlet∆E (eV): 6.29Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 3.64
96a -8.7362 105a -2.0929 2.08
96a -8.7362 106a -1.6918 2.1
96a -8.7362 107a -1.6398 10.44
97a -8.5987 106a -1.6918 23.9
97a -8.5987 107a -1.6398 46.09

53 singlet∆E (eV): 6.35Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 104a -2.3325 6.71
94a -9.3595 105a -2.0929 6.71
96a -8.7362 106a -1.6918 57
96a -8.7362 108a -1.3963 1.8
97a -8.5987 105a -2.0929 1
97a -8.5987 106a -1.6918 5.39
97a -8.5987 108a -1.3963 1.07
101a -7.1824 109a -0.4218 2.73
103a -6.7415 116a 0.4777 1.45
103a -6.7415 117a 0.5672 2.59

54 singlet∆E (eV): 6.36Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 106a -1.6918 1.56
95a -8.9218 107a -1.6398 1.84
95a -8.9218 108a -1.3963 3.48
96a -8.7362 106a -1.6918 4.27
96a -8.7362 107a -1.6398 2.05
97a -8.5987 108a -1.3963 3.58
98a -7.5147 110a -0.3972 1.36
99a -7.3539 109a -0.4218 3.24
99a -7.3539 111a -0.1273 2.76
99a -7.3539 112a 0.0522 1.26

55 singlet∆E (eV): 6.37Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 106a -1.6918 3.77
100a -7.2087 109a -0.4218 1.71
101a -7.1824 109a -0.4218 41.06
101a -7.1824 110a -0.3972 42.21
101a -7.1824 111a -0.1273 2.11

56 singlet∆E (eV): 6.41Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 105a -2.0929 3.13
93a -9.4436 106a -1.6918 2.25
94a -9.3595 104a -2.3325 1.51
94a -9.3595 105a -2.0929 3.16
94a -9.3595 107a -1.6398 2.2
95a -8.9218 106a -1.6918 5.31
95a -8.9218 107a -1.6398 1.26
96a -8.7362 105a -2.0929 1.14
96a -8.7362 107a -1.6398 27.94
97a -8.5987 108a -1.3963 9.73

57 singlet∆E (eV): 6.42Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 107a -1.6398 2.68
98a -7.5147 109a -0.4218 2.98
98a -7.5147 110a -0.3972 1.73
98a -7.5147 111a -0.1273 1.12
98a -7.5147 113a 0.0920 1.28
99a -7.3539 109a -0.4218 15.34
99a -7.3539 110a -0.3972 1.63
99a -7.3539 115a 0.4715 1.11
100a -7.2087 109a -0.4218 5.74
100a -7.2087 110a -0.3972 1.49

58 singlet∆E (eV): 6.43Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 107a -1.6398 2.05
98a -7.5147 109a -0.4218 1.49
98a -7.5147 110a -0.3972 2.99
98a -7.5147 113a 0.0920 1.09
99a -7.3539 109a -0.4218 1.21
99a -7.3539 111a -0.1273 1.84
100a -7.2087 109a -0.4218 17.06
100a -7.2087 110a -0.3972 6.63
101a -7.1824 109a -0.4218 1.31
101a -7.1824 110a -0.3972 14.09

59 singlet∆E (eV): 6.43Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 109a -0.4218 37.52
98a -7.5147 110a -0.3972 8.45
98a -7.5147 111a -0.1273 9.9
98a -7.5147 112a 0.0522 5.55
98a -7.5147 113a 0.0920 12.79
99a -7.3539 109a -0.4218 1.79
99a -7.3539 111a -0.1273 1.06
100a -7.2087 109a -0.4218 1.9
101a -7.1824 110a -0.3972 1.12
101a -7.1824 111a -0.1273 1.22

60 singlet∆E (eV): 6.44Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 107a -1.6398 3.13
100a -7.2087 109a -0.4218 13.27
100a -7.2087 110a -0.3972 34.57
100a -7.2087 111a -0.1273 3.98
101a -7.1824 109a -0.4218 7.31
101a -7.1824 110a -0.3972 10.07
101a -7.1824 111a -0.1273 12.94
101a -7.1824 112a 0.0522 1.23
101a -7.1824 113a 0.0920 2.21
101a -7.1824 114a 0.3562 1.18

61 singlet∆E (eV): 6.44Osc. strength : 8.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 108a -1.3963 1.69
96a -8.7362 107a -1.6398 5.48
98a -7.5147 109a -0.4218 1.07
98a -7.5147 110a -0.3972 2.92
99a -7.3539 111a -0.1273 3.84
99a -7.3539 112a 0.0522 2.31
100a -7.2087 109a -0.4218 3.9
100a -7.2087 110a -0.3972 8.46
101a -7.1824 109a -0.4218 1.95
101a -7.1824 110a -0.3972 9.18

62 singlet∆E (eV): 6.45Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 105a -2.0929 2.69
93a -9.4436 106a -1.6918 13.91
94a -9.3595 105a -2.0929 18.64
94a -9.3595 106a -1.6918 9.32
94a -9.3595 107a -1.6398 12.45
95a -8.9218 106a -1.6918 13.41
96a -8.7362 107a -1.6398 7.55
96a -8.7362 108a -1.3963 2.21
101a -7.1824 111a -0.1273 1.31
102a -7.1358 112a 0.0522 1.08

63 singlet∆E (eV): 6.46Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3595 106a -1.6918 1.27
96a -8.7362 107a -1.6398 1.74
98a -7.5147 109a -0.4218 1.46
98a -7.5147 110a -0.3972 1.03
99a -7.3539 109a -0.4218 24.25
99a -7.3539 111a -0.1273 1.25
99a -7.3539 113a 0.0920 2.11
99a -7.3539 114a 0.3562 2.59
102a -7.1358 111a -0.1273 3.13
102a -7.1358 112a 0.0522 14.08

64 singlet∆E (eV): 6.48Osc. strength : 5.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 105a -2.0929 1.26
97a -8.5987 108a -1.3963 5.05
98a -7.5147 110a -0.3972 1.82
100a -7.2087 109a -0.4218 7.28
100a -7.2087 110a -0.3972 28.82
100a -7.2087 111a -0.1273 16.19
100a -7.2087 112a 0.0522 8.96
100a -7.2087 113a 0.0920 6.42
100a -7.2087 114a 0.3562 6.74
100a -7.2087 115a 0.4715 1.21

65 singlet∆E (eV): 6.49Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 105a -2.0929 24.84
93a -9.4436 107a -1.6398 10.97
94a -9.3595 106a -1.6918 16.89
95a -8.9218 106a -1.6918 1.68
95a -8.9218 107a -1.6398 11.4
96a -8.7362 107a -1.6398 2.18
96a -8.7362 108a -1.3963 2.94
97a -8.5987 108a -1.3963 8.08
99a -7.3539 110a -0.3972 2.23
102a -7.1358 111a -0.1273 1.06

66 singlet∆E (eV): 6.49Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 105a -2.0929 3.28
93a -9.4436 107a -1.6398 1.42
94a -9.3595 106a -1.6918 2.18
96a -8.7362 108a -1.3963 1.61
97a -8.5987 108a -1.3963 3.45
98a -7.5147 110a -0.3972 2.87
99a -7.3539 109a -0.4218 4.4
99a -7.3539 110a -0.3972 17.67
99a -7.3539 111a -0.1273 5.13
99a -7.3539 112a 0.0522 1.81

67 singlet∆E (eV): 6.51Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5037 104a -2.3325 1.03
94a -9.3595 106a -1.6918 1.05
95a -8.9218 107a -1.6398 2.05
96a -8.7362 105a -2.0929 1.74
96a -8.7362 106a -1.6918 3.77
96a -8.7362 107a -1.6398 8.67
97a -8.5987 108a -1.3963 31.91
98a -7.5147 109a -0.4218 1.38
99a -7.3539 110a -0.3972 11.88
99a -7.3539 111a -0.1273 1.08

68 singlet∆E (eV): 6.52Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 106a -1.6918 1.33
96a -8.7362 107a -1.6398 1.43
97a -8.5987 108a -1.3963 17.17
98a -7.5147 110a -0.3972 1.23
99a -7.3539 109a -0.4218 5.02
99a -7.3539 110a -0.3972 44.59
99a -7.3539 111a -0.1273 2.17
100a -7.2087 111a -0.1273 1.19
102a -7.1358 112a 0.0522 9.25
103a -6.7415 115a 0.4715 2.36

69 singlet∆E (eV): 6.54Osc. strength : 1.79E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 108a -1.3963 1.34
95a -8.9218 107a -1.6398 8.92
95a -8.9218 108a -1.3963 4.96
96a -8.7362 107a -1.6398 1.31
96a -8.7362 108a -1.3963 33.59
97a -8.5987 108a -1.3963 4.67
98a -7.5147 109a -0.4218 6.64
98a -7.5147 110a -0.3972 21.39
99a -7.3539 110a -0.3972 1.65
103a -6.7415 115a 0.4715 2.2

70 singlet∆E (eV): 6.58Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 111a -0.1273 14.47
99a -7.3539 112a 0.0522 5.66
99a -7.3539 113a 0.0920 2.7
99a -7.3539 117a 0.5672 1.05
102a -7.1358 112a 0.0522 3.81
102a -7.1358 113a 0.0920 1.36
102a -7.1358 115a 0.4715 3.52
102a -7.1358 116a 0.4777 3.81
103a -6.7415 111a -0.1273 1.14
103a -6.7415 112a 0.0522 2.04

71 singlet∆E (eV): 6.59Osc. strength : 8.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 107a -1.6398 1.73
96a -8.7362 108a -1.3963 2.45
97a -8.5987 108a -1.3963 1.2
99a -7.3539 111a -0.1273 1.79
100a -7.2087 111a -0.1273 31.95
100a -7.2087 112a 0.0522 19.82
100a -7.2087 113a 0.0920 9.88
100a -7.2087 115a 0.4715 1.74
100a -7.2087 116a 0.4777 5.15
100a -7.2087 120a 0.7531 1.2

72 singlet∆E (eV): 6.59Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 107a -1.6398 3.4
95a -8.9218 108a -1.3963 8.91
96a -8.7362 108a -1.3963 10.13
98a -7.5147 109a -0.4218 1.06
98a -7.5147 110a -0.3972 3.1
101a -7.1824 111a -0.1273 13.39
101a -7.1824 112a 0.0522 27.9
101a -7.1824 114a 0.3562 6.02
101a -7.1824 115a 0.4715 7.14
101a -7.1824 118a 0.6450 1.37

73 singlet∆E (eV): 6.61Osc. strength : 8.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 106a -1.6918 1.03
93a -9.4436 107a -1.6398 1.44
94a -9.3595 106a -1.6918 1.82
94a -9.3595 107a -1.6398 2.42
95a -8.9218 107a -1.6398 2.46
95a -8.9218 108a -1.3963 8.8
96a -8.7362 106a -1.6918 1.57
96a -8.7362 107a -1.6398 1.01
96a -8.7362 108a -1.3963 21.98
97a -8.5987 108a -1.3963 3.13

74 singlet∆E (eV): 6.62Osc. strength : 9.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 108a -1.3963 1.23
96a -8.7362 108a -1.3963 2.18
100a -7.2087 111a -0.1273 1.27
100a -7.2087 113a 0.0920 1.09
101a -7.1824 111a -0.1273 1.34
101a -7.1824 112a 0.0522 3.07
102a -7.1358 112a 0.0522 1.95
103a -6.7415 112a 0.0522 2.81
103a -6.7415 113a 0.0920 1.23
103a -6.7415 114a 0.3562 1.25

75 singlet∆E (eV): 6.64Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 104a -2.3325 8.09
92a -9.6146 105a -2.0929 4.51
92a -9.6146 106a -1.6918 1.32
92a -9.6146 107a -1.6398 2.8
92a -9.6146 108a -1.3963 11.7
93a -9.4436 106a -1.6918 1.77
93a -9.4436 108a -1.3963 2.27
94a -9.3595 105a -2.0929 1.24
94a -9.3595 107a -1.6398 7.46
95a -8.9218 106a -1.6918 42.13

76 singlet∆E (eV): 6.65Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 104a -2.3325 14.47
92a -9.6146 105a -2.0929 4.65
92a -9.6146 107a -1.6398 4.63
92a -9.6146 108a -1.3963 14.38
93a -9.4436 106a -1.6918 2.75
93a -9.4436 107a -1.6398 1.12
94a -9.3595 106a -1.6918 1.33
94a -9.3595 108a -1.3963 2.23
95a -8.9218 106a -1.6918 13.69
96a -8.7362 108a -1.3963 3.42

77 singlet∆E (eV): 6.66Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 104a -2.3325 4.86
92a -9.6146 105a -2.0929 1.24
92a -9.6146 107a -1.6398 1.38
92a -9.6146 108a -1.3963 3.82
93a -9.4436 106a -1.6918 1.53
94a -9.3595 106a -1.6918 1.28
95a -8.9218 106a -1.6918 12.6
95a -8.9218 107a -1.6398 1.65
99a -7.3539 111a -0.1273 20.7
99a -7.3539 112a 0.0522 2.59

78 singlet∆E (eV): 6.69Osc. strength : 9.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 121a 0.7965 2.53
101a -7.1824 111a -0.1273 3.84
101a -7.1824 112a 0.0522 3.24
101a -7.1824 113a 0.0920 3.56
101a -7.1824 115a 0.4715 1.28
101a -7.1824 116a 0.4777 1.77
101a -7.1824 117a 0.5672 6.71
101a -7.1824 118a 0.6450 10.95
101a -7.1824 119a 0.7389 6.03
101a -7.1824 121a 0.7965 50.45

79 singlet∆E (eV): 6.70Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 107a -1.6398 2.34
99a -7.3539 112a 0.0522 1.6
99a -7.3539 113a 0.0920 2.13
99a -7.3539 115a 0.4715 1.14
99a -7.3539 117a 0.5672 1.08
99a -7.3539 121a 0.7965 2.09
100a -7.2087 111a -0.1273 2.55
100a -7.2087 113a 0.0920 1.45
100a -7.2087 116a 0.4777 2.58
100a -7.2087 118a 0.6450 1.18

80 singlet∆E (eV): 6.70Osc. strength : 9.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 104a -2.3325 1.19
95a -8.9218 107a -1.6398 1.96
99a -7.3539 112a 0.0522 1.64
99a -7.3539 113a 0.0920 1.89
99a -7.3539 115a 0.4715 1
99a -7.3539 117a 0.5672 1.02
99a -7.3539 121a 0.7965 1.85
100a -7.2087 113a 0.0920 1.05
100a -7.2087 116a 0.4777 2.86
100a -7.2087 118a 0.6450 1.15

81 singlet∆E (eV): 6.71Osc. strength : 8.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 1.35
91a -9.8598 104a -2.3325 1.41
92a -9.6146 104a -2.3325 60.01
92a -9.6146 105a -2.0929 12.23
92a -9.6146 107a -1.6398 3.41
92a -9.6146 108a -1.3963 11.81
93a -9.4436 104a -2.3325 1.21
94a -9.3595 108a -1.3963 1.13

82 singlet∆E (eV): 6.74Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 111a -0.1273 2.07
99a -7.3539 112a 0.0522 15.94
99a -7.3539 114a 0.3562 2.93
99a -7.3539 115a 0.4715 1.44
99a -7.3539 116a 0.4777 3.6
99a -7.3539 120a 0.7531 9.53
102a -7.1358 111a -0.1273 1.26
102a -7.1358 112a 0.0522 1.5
102a -7.1358 113a 0.0920 4.62
102a -7.1358 115a 0.4715 11.79

83 singlet∆E (eV): 6.75Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 107a -1.6398 7.21
95a -8.9218 108a -1.3963 3.8
99a -7.3539 112a 0.0522 2.58
99a -7.3539 113a 0.0920 5.54
100a -7.2087 113a 0.0920 1.37
101a -7.1824 111a -0.1273 3.48
101a -7.1824 112a 0.0522 3
101a -7.1824 113a 0.0920 26.92
101a -7.1824 116a 0.4777 2.66
101a -7.1824 118a 0.6450 1.03

84 singlet∆E (eV): 6.76Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 105a -2.0929 1.16
93a -9.4436 106a -1.6918 2.25
93a -9.4436 107a -1.6398 1.16
94a -9.3595 106a -1.6918 4.93
94a -9.3595 107a -1.6398 1.71
95a -8.9218 107a -1.6398 31.83
95a -8.9218 108a -1.3963 21.46
96a -8.7362 107a -1.6398 1.04
99a -7.3539 121a 0.7965 2.89
102a -7.1358 113a 0.0920 2.39

85 singlet∆E (eV): 6.76Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 107a -1.6398 2.93
95a -8.9218 108a -1.3963 2.12
99a -7.3539 112a 0.0522 4.46
99a -7.3539 113a 0.0920 3.35
99a -7.3539 119a 0.7389 1.02
99a -7.3539 121a 0.7965 2.59
101a -7.1824 111a -0.1273 1.49
101a -7.1824 112a 0.0522 6.75
101a -7.1824 113a 0.0920 26.98
101a -7.1824 116a 0.4777 2.14

86 singlet∆E (eV): 6.77Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 108a -1.3963 1.05
98a -7.5147 109a -0.4218 19.31
98a -7.5147 110a -0.3972 10.33
98a -7.5147 111a -0.1273 17.84
98a -7.5147 112a 0.0522 11.73
98a -7.5147 113a 0.0920 12.73
98a -7.5147 114a 0.3562 4.3
101a -7.1824 113a 0.0920 1.42
103a -6.7415 118a 0.6450 9.26

87 singlet∆E (eV): 6.78Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 109a -0.4218 4.82
98a -7.5147 110a -0.3972 2.64
98a -7.5147 111a -0.1273 3.81
98a -7.5147 112a 0.0522 2.31
98a -7.5147 113a 0.0920 4.44
98a -7.5147 114a 0.3562 1.5
99a -7.3539 111a -0.1273 2.14
99a -7.3539 112a 0.0522 1.18
99a -7.3539 113a 0.0920 1.67
99a -7.3539 120a 0.7531 1.41

88 singlet∆E (eV): 6.81Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 111a -0.1273 2.5
100a -7.2087 112a 0.0522 30.73
100a -7.2087 113a 0.0920 30.01
100a -7.2087 114a 0.3562 11.07
100a -7.2087 115a 0.4715 6.39
100a -7.2087 118a 0.6450 1.54
100a -7.2087 119a 0.7389 1.62
100a -7.2087 120a 0.7531 1.66
100a -7.2087 123a 0.9556 1.11
101a -7.1824 112a 0.0522 2.07

89 singlet∆E (eV): 6.83Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 113a 0.0920 20.32
99a -7.3539 114a 0.3562 6.14
99a -7.3539 120a 0.7531 1.98
100a -7.2087 112a 0.0522 1.34
102a -7.1358 112a 0.0522 8.55
102a -7.1358 115a 0.4715 1.58
102a -7.1358 116a 0.4777 4.84
102a -7.1358 118a 0.6450 1.27
102a -7.1358 119a 0.7389 3.16
102a -7.1358 120a 0.7531 2.98

90 singlet∆E (eV): 6.85Osc. strength : 8.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 112a 0.0522 12.93
99a -7.3539 113a 0.0920 3.69
99a -7.3539 114a 0.3562 1.66
99a -7.3539 119a 0.7389 1.51
99a -7.3539 120a 0.7531 5.02
100a -7.2087 112a 0.0522 1.44
102a -7.1358 113a 0.0920 2.39
102a -7.1358 115a 0.4715 3.41
102a -7.1358 116a 0.4777 1.04
102a -7.1358 119a 0.7389 2.11

91 singlet∆E (eV): 6.88Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 111a -0.1273 41.9
98a -7.5147 113a 0.0920 35.12
98a -7.5147 114a 0.3562 8.69
98a -7.5147 115a 0.4715 1.1
98a -7.5147 117a 0.5672 7.02

92 singlet∆E (eV): 6.90Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 1.47
91a -9.8598 104a -2.3325 79.1
91a -9.8598 105a -2.0929 1.59
91a -9.8598 107a -1.6398 2.04
91a -9.8598 108a -1.3963 7.2
92a -9.6146 104a -2.3325 2.12

93 singlet∆E (eV): 6.92Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 108a -1.3963 2.96
98a -7.5147 110a -0.3972 1.36
98a -7.5147 112a 0.0522 4.08
99a -7.3539 111a -0.1273 2.21
99a -7.3539 116a 0.4777 1.41
99a -7.3539 117a 0.5672 1.7
99a -7.3539 119a 0.7389 2.13
102a -7.1358 114a 0.3562 1.41
102a -7.1358 115a 0.4715 6.89
102a -7.1358 116a 0.4777 2.39

94 singlet∆E (eV): 6.95Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 104a -2.3325 1.61
91a -9.8598 105a -2.0929 5.67
91a -9.8598 108a -1.3963 2.81
92a -9.6146 105a -2.0929 18.13
92a -9.6146 108a -1.3963 2
93a -9.4436 107a -1.6398 1.7
94a -9.3595 107a -1.6398 4.15
94a -9.3595 108a -1.3963 1.17
98a -7.5147 111a -0.1273 4.79
98a -7.5147 112a 0.0522 26.42

95 singlet∆E (eV): 6.95Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 105a -2.0929 3.73
91a -9.8598 108a -1.3963 1.21
92a -9.6146 105a -2.0929 21.74
92a -9.6146 108a -1.3963 2.73
93a -9.4436 106a -1.6918 1.23
93a -9.4436 107a -1.6398 1.48
94a -9.3595 107a -1.6398 4.37
94a -9.3595 108a -1.3963 1.24
98a -7.5147 111a -0.1273 1.9
98a -7.5147 112a 0.0522 13.75

96 singlet∆E (eV): 6.95Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 105a -2.0929 6.75
93a -9.4436 107a -1.6398 1
94a -9.3595 107a -1.6398 2.3
98a -7.5147 111a -0.1273 1.81
98a -7.5147 112a 0.0522 5.58
98a -7.5147 115a 0.4715 1.02
99a -7.3539 112a 0.0522 2.08
99a -7.3539 113a 0.0920 2.21
99a -7.3539 115a 0.4715 5.01
99a -7.3539 120a 0.7531 1.01

97 singlet∆E (eV): 6.97Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 113a 0.0920 1.08
100a -7.2087 115a 0.4715 1.86
101a -7.1824 111a -0.1273 1.72
101a -7.1824 112a 0.0522 9.4
101a -7.1824 113a 0.0920 1.46
101a -7.1824 114a 0.3562 7.81
101a -7.1824 115a 0.4715 26.51
101a -7.1824 116a 0.4777 5.94
101a -7.1824 117a 0.5672 13.61
101a -7.1824 118a 0.6450 7.96

98 singlet∆E (eV): 6.97Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 104a -2.3325 3.89
91a -9.8598 105a -2.0929 12.44
91a -9.8598 107a -1.6398 4.75
91a -9.8598 108a -1.3963 15.48
92a -9.6146 105a -2.0929 2.21
93a -9.4436 106a -1.6918 2.61
93a -9.4436 107a -1.6398 1.77
94a -9.3595 107a -1.6398 5.69
96a -8.7362 108a -1.3963 1.29
99a -7.3539 112a 0.0522 1.09

99 singlet∆E (eV): 6.98Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 104a -2.3325 4.13
91a -9.8598 105a -2.0929 10.16
91a -9.8598 107a -1.6398 3.46
91a -9.8598 108a -1.3963 11.7
92a -9.6146 105a -2.0929 2.85
93a -9.4436 106a -1.6918 1.9
94a -9.3595 107a -1.6398 3.58
98a -7.5147 112a 0.0522 1.81
100a -7.2087 111a -0.1273 2.67
100a -7.2087 112a 0.0522 2.67

100 singlet∆E (eV): 6.99Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 105a -2.0929 1.05
98a -7.5147 112a 0.0522 2.59
99a -7.3539 111a -0.1273 1.3
99a -7.3539 112a 0.0522 5.12
99a -7.3539 113a 0.0920 4.71
100a -7.2087 111a -0.1273 1.46
100a -7.2087 112a 0.0522 1.12
100a -7.2087 113a 0.0920 3.5
100a -7.2087 114a 0.3562 2.05
100a -7.2087 115a 0.4715 7.3

101 singlet∆E (eV): 7.00Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 105a -2.0929 1.54
94a -9.3595 107a -1.6398 1.76
95a -8.9218 108a -1.3963 1.14
99a -7.3539 112a 0.0522 11.25
102a -7.1358 114a 0.3562 15.82
102a -7.1358 115a 0.4715 10.31
102a -7.1358 116a 0.4777 4.85
102a -7.1358 120a 0.7531 1.63
103a -6.7415 117a 0.5672 3.42
103a -6.7415 120a 0.7531 2.58

102 singlet∆E (eV): 7.01Osc. strength : 1.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 105a -2.0929 1.49
91a -9.8598 108a -1.3963 3.15
92a -9.6146 105a -2.0929 13.16
92a -9.6146 106a -1.6918 1.29
92a -9.6146 107a -1.6398 5.87
92a -9.6146 108a -1.3963 8.12
93a -9.4436 106a -1.6918 20.06
93a -9.4436 107a -1.6398 1.6
94a -9.3595 106a -1.6918 1.15
94a -9.3595 107a -1.6398 27.51

103 singlet∆E (eV): 7.03Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 107a -1.6398 1.65
92a -9.6146 108a -1.3963 1.06
93a -9.4436 106a -1.6918 21.75
93a -9.4436 107a -1.6398 42.57
94a -9.3595 106a -1.6918 18.95
94a -9.3595 107a -1.6398 1.62
102a -7.1358 117a 0.5672 2.29

104 singlet∆E (eV): 7.04Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 107a -1.6398 3.4
94a -9.3595 106a -1.6918 1.55
99a -7.3539 112a 0.0522 3.49
99a -7.3539 113a 0.0920 3.62
99a -7.3539 115a 0.4715 4.42
99a -7.3539 116a 0.4777 3.5
99a -7.3539 118a 0.6450 2.09
101a -7.1824 114a 0.3562 1.82
102a -7.1358 117a 0.5672 28.28
102a -7.1358 123a 0.9556 2.59

105 singlet∆E (eV): 7.05Osc. strength : 8.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 114a 0.3562 1.16
101a -7.1824 112a 0.0522 10.53
101a -7.1824 113a 0.0920 9.95
101a -7.1824 114a 0.3562 37.84
101a -7.1824 116a 0.4777 6.07
101a -7.1824 117a 0.5672 7.18
101a -7.1824 118a 0.6450 10.06
101a -7.1824 119a 0.7389 1.26
101a -7.1824 120a 0.7531 1.61
101a -7.1824 122a 0.9339 1.53

106 singlet∆E (eV): 7.06Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 113a 0.0920 7.13
99a -7.3539 115a 0.4715 4.86
102a -7.1358 114a 0.3562 5.99
102a -7.1358 115a 0.4715 2.46
102a -7.1358 116a 0.4777 23.8
102a -7.1358 117a 0.5672 2.11
102a -7.1358 119a 0.7389 1.25
102a -7.1358 122a 0.9339 3.21
102a -7.1358 123a 0.9556 1.35
103a -6.7415 119a 0.7389 6.53

107 singlet∆E (eV): 7.09Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.1824 116a 0.4777 2.24
102a -7.1358 113a 0.0920 1.18
102a -7.1358 116a 0.4777 6.77
102a -7.1358 117a 0.5672 3.66
102a -7.1358 118a 0.6450 1.99
102a -7.1358 121a 0.7965 5.75
103a -6.7415 118a 0.6450 5.83
103a -6.7415 119a 0.7389 1.54
103a -6.7415 120a 0.7531 7.11
103a -6.7415 121a 0.7965 1.02

108 singlet∆E (eV): 7.10Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 114a 0.3562 1.98
99a -7.3539 118a 0.6450 1.05
100a -7.2087 112a 0.0522 3.78
100a -7.2087 113a 0.0920 12.57
100a -7.2087 114a 0.3562 28.21
100a -7.2087 115a 0.4715 1.27
100a -7.2087 116a 0.4777 11.14
100a -7.2087 117a 0.5672 4.55
100a -7.2087 120a 0.7531 2.46
100a -7.2087 123a 0.9556 3.29

109 singlet∆E (eV): 7.11Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 113a 0.0920 11.21
99a -7.3539 114a 0.3562 6.19
99a -7.3539 115a 0.4715 1.3
99a -7.3539 117a 0.5672 1.42
100a -7.2087 112a 0.0522 1.13
100a -7.2087 113a 0.0920 2.27
100a -7.2087 114a 0.3562 5.48
100a -7.2087 115a 0.4715 1.1
100a -7.2087 116a 0.4777 3.35
101a -7.1824 114a 0.3562 1.73

110 singlet∆E (eV): 7.13Osc. strength : 1.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 114a 0.3562 2.62
100a -7.2087 116a 0.4777 2.97
101a -7.1824 111a -0.1273 1.02
101a -7.1824 113a 0.0920 3.39
101a -7.1824 114a 0.3562 9.45
101a -7.1824 115a 0.4715 20.6
101a -7.1824 116a 0.4777 32.4
101a -7.1824 117a 0.5672 2.58
101a -7.1824 118a 0.6450 2.5
101a -7.1824 122a 0.9339 6.54

111 singlet∆E (eV): 7.14Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3595 108a -1.3963 2.51
95a -8.9218 109a -0.4218 1.22
95a -8.9218 110a -0.3972 2.92
98a -7.5147 111a -0.1273 2.21
98a -7.5147 115a 0.4715 1.27
98a -7.5147 116a 0.4777 4.52
98a -7.5147 117a 0.5672 9.5
99a -7.3539 121a 0.7965 1.27
102a -7.1358 115a 0.4715 1.24
102a -7.1358 119a 0.7389 1.3

112 singlet∆E (eV): 7.15Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 108a -1.3963 4.89
93a -9.4436 107a -1.6398 4.24
93a -9.4436 108a -1.3963 7.72
94a -9.3595 107a -1.6398 1.22
94a -9.3595 108a -1.3963 46.02
98a -7.5147 110a -0.3972 1.06
98a -7.5147 117a 0.5672 1.2
99a -7.3539 113a 0.0920 1.51
99a -7.3539 114a 0.3562 3.23
102a -7.1358 115a 0.4715 1.08

113 singlet∆E (eV): 7.16Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3595 108a -1.3963 3.01
95a -8.9218 110a -0.3972 2.66
98a -7.5147 111a -0.1273 1.26
98a -7.5147 113a 0.0920 1.24
98a -7.5147 116a 0.4777 3.62
98a -7.5147 117a 0.5672 6.93
99a -7.3539 112a 0.0522 1.3
99a -7.3539 113a 0.0920 1.83
99a -7.3539 114a 0.3562 1.5
99a -7.3539 121a 0.7965 1.17

114 singlet∆E (eV): 7.16Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 108a -1.3963 1.08
94a -9.3595 108a -1.3963 10.61
95a -8.9218 109a -0.4218 1.24
95a -8.9218 110a -0.3972 3.69
96a -8.7362 110a -0.3972 1.26
98a -7.5147 110a -0.3972 2.03
98a -7.5147 111a -0.1273 1.82
98a -7.5147 113a 0.0920 1.74
98a -7.5147 114a 0.3562 1.96
98a -7.5147 115a 0.4715 1.44

115 singlet∆E (eV): 7.18Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3595 108a -1.3963 3.21
98a -7.5147 117a 0.5672 1.23
99a -7.3539 114a 0.3562 17.18
99a -7.3539 115a 0.4715 4.82
99a -7.3539 118a 0.6450 3.76
102a -7.1358 114a 0.3562 2.32
102a -7.1358 115a 0.4715 11.28
102a -7.1358 117a 0.5672 2.38
102a -7.1358 118a 0.6450 13.5
102a -7.1358 119a 0.7389 2.2

116 singlet∆E (eV): 7.20Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 105a -2.0929 10.26
91a -9.8598 107a -1.6398 1.87
91a -9.8598 108a -1.3963 4.23
100a -7.2087 112a 0.0522 2.72
100a -7.2087 113a 0.0920 3.24
100a -7.2087 114a 0.3562 1.44
100a -7.2087 116a 0.4777 2.76
100a -7.2087 118a 0.6450 41.31
100a -7.2087 121a 0.7965 6.79
100a -7.2087 124a 1.0846 1.06

117 singlet∆E (eV): 7.20Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 105a -2.0929 26.58
91a -9.8598 107a -1.6398 4.63
91a -9.8598 108a -1.3963 11.16
94a -9.3595 108a -1.3963 2.25
99a -7.3539 114a 0.3562 1.17
99a -7.3539 117a 0.5672 2.05
99a -7.3539 118a 0.6450 3.17
100a -7.2087 118a 0.6450 4.42
102a -7.1358 121a 0.7965 8.28
103a -6.7415 121a 0.7965 7.98

118 singlet∆E (eV): 7.21Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 105a -2.0929 17.52
91a -9.8598 107a -1.6398 3.42
91a -9.8598 108a -1.3963 7.58
93a -9.4436 108a -1.3963 1.44
94a -9.3595 108a -1.3963 1.26
95a -8.9218 108a -1.3963 1.09
99a -7.3539 117a 0.5672 1.95
99a -7.3539 118a 0.6450 2.85
100a -7.2087 118a 0.6450 6.84
102a -7.1358 116a 0.4777 1.11

119 singlet∆E (eV): 7.22Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 113a 0.0920 2.36
99a -7.3539 114a 0.3562 22.51
99a -7.3539 115a 0.4715 10.59
99a -7.3539 116a 0.4777 7.64
99a -7.3539 117a 0.5672 1.94
100a -7.2087 118a 0.6450 1.29
102a -7.1358 113a 0.0920 1.95
102a -7.1358 114a 0.3562 2.82
102a -7.1358 115a 0.4715 1.28
102a -7.1358 116a 0.4777 3.39

120 singlet∆E (eV): 7.24Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 115a 0.4715 2.46
100a -7.2087 114a 0.3562 9.08
100a -7.2087 115a 0.4715 12.67
100a -7.2087 117a 0.5672 32.39
100a -7.2087 119a 0.7389 4.09
100a -7.2087 120a 0.7531 2.76
100a -7.2087 121a 0.7965 4.96
100a -7.2087 123a 0.9556 10.96
100a -7.2087 130a 1.6094 1
101a -7.1824 117a 0.5672 3.73

121 singlet∆E (eV): 7.25Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 115a 0.4715 5.41
99a -7.3539 116a 0.4777 4.94
99a -7.3539 117a 0.5672 2.45
99a -7.3539 119a 0.7389 1.2
100a -7.2087 117a 0.5672 4.19
100a -7.2087 118a 0.6450 1.08
101a -7.1824 115a 0.4715 6.89
101a -7.1824 116a 0.4777 4.79
101a -7.1824 117a 0.5672 10.63
101a -7.1824 119a 0.7389 6.82

122 singlet∆E (eV): 7.25Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 108a -1.3963 1.56
98a -7.5147 113a 0.0920 3.14
98a -7.5147 114a 0.3562 17.27
98a -7.5147 119a 0.7389 1.61
99a -7.3539 115a 0.4715 2.81
99a -7.3539 116a 0.4777 4.36
99a -7.3539 117a 0.5672 1.75
101a -7.1824 115a 0.4715 3.32
101a -7.1824 116a 0.4777 5.54
101a -7.1824 117a 0.5672 15.81

123 singlet∆E (eV): 7.26Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 109a -0.4218 1.28
98a -7.5147 112a 0.0522 1.11
98a -7.5147 113a 0.0920 8.42
98a -7.5147 114a 0.3562 41.79
98a -7.5147 115a 0.4715 1.92
98a -7.5147 118a 0.6450 1.19
98a -7.5147 119a 0.7389 3.91
98a -7.5147 123a 0.9556 1.47
99a -7.3539 115a 0.4715 1.81
99a -7.3539 116a 0.4777 1.41

124 singlet∆E (eV): 7.27Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 108a -1.3963 1.32
99a -7.3539 116a 0.4777 3.69
100a -7.2087 118a 0.6450 2.59
101a -7.1824 113a 0.0920 1.05
101a -7.1824 114a 0.3562 9.4
101a -7.1824 115a 0.4715 4.06
101a -7.1824 116a 0.4777 5.52
101a -7.1824 117a 0.5672 4.06
101a -7.1824 118a 0.6450 11.11
101a -7.1824 119a 0.7389 8.55

125 singlet∆E (eV): 7.28Osc. strength : 7.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 108a -1.3963 5.06
99a -7.3539 116a 0.4777 2.35
100a -7.2087 114a 0.3562 3.69
100a -7.2087 115a 0.4715 4.11
100a -7.2087 116a 0.4777 9.31
101a -7.1824 114a 0.3562 4.15
101a -7.1824 115a 0.4715 6.57
101a -7.1824 118a 0.6450 9.7
101a -7.1824 119a 0.7389 6.3
101a -7.1824 120a 0.7531 1.2

126 singlet∆E (eV): 7.28Osc. strength : 7.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 108a -1.3963 3.56
94a -9.3595 108a -1.3963 1.12
100a -7.2087 114a 0.3562 3.41
100a -7.2087 115a 0.4715 21.69
100a -7.2087 116a 0.4777 30.37
100a -7.2087 117a 0.5672 9
100a -7.2087 118a 0.6450 2.49
100a -7.2087 119a 0.7389 3.86
100a -7.2087 122a 0.9339 2.29
101a -7.1824 114a 0.3562 1.81

127 singlet∆E (eV): 7.29Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4436 107a -1.6398 1.03
93a -9.4436 108a -1.3963 48.72
94a -9.3595 108a -1.3963 8.86
95a -8.9218 108a -1.3963 1.11
99a -7.3539 115a 0.4715 1.46
99a -7.3539 117a 0.5672 1.27
101a -7.1824 119a 0.7389 1.55
102a -7.1358 119a 0.7389 2.86
103a -6.7415 124a 1.0846 1.25
103a -6.7415 125a 1.1872 3.69

128 singlet∆E (eV): 7.31Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5987 109a -0.4218 3.62
97a -8.5987 110a -0.3972 1.68
99a -7.3539 115a 0.4715 22.71
99a -7.3539 116a 0.4777 29.48
99a -7.3539 117a 0.5672 1.75
99a -7.3539 118a 0.6450 1.71
99a -7.3539 122a 0.9339 2.99
102a -7.1358 114a 0.3562 2.32
102a -7.1358 115a 0.4715 1.5
102a -7.1358 116a 0.4777 1.97

129 singlet∆E (eV): 7.33Osc. strength : 4.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 2.31
90a -10.5037 104a -2.3325 13.89
97a -8.5987 109a -0.4218 1.93
99a -7.3539 117a 0.5672 30.94
99a -7.3539 118a 0.6450 5.33
99a -7.3539 119a 0.7389 1.44
99a -7.3539 123a 0.9556 1.47
101a -7.1824 117a 0.5672 1.9
101a -7.1824 118a 0.6450 1.39
101a -7.1824 121a 0.7965 1.38

130 singlet∆E (eV): 7.34Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 6.67
90a -10.5037 104a -2.3325 26
90a -10.5037 105a -2.0929 1.14
92a -9.6146 106a -1.6918 1.59
97a -8.5987 109a -0.4218 29.59
97a -8.5987 110a -0.3972 7.05
98a -7.5147 112a 0.0522 1.39
98a -7.5147 115a 0.4715 1.65
98a -7.5147 116a 0.4777 2.14
99a -7.3539 117a 0.5672 1.66

131 singlet∆E (eV): 7.34Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 4.71
90a -10.5037 104a -2.3325 17.55
92a -9.6146 106a -1.6918 1.32
95a -8.9218 110a -0.3972 2.75
97a -8.5987 109a -0.4218 7.03
98a -7.5147 112a 0.0522 9.13
98a -7.5147 115a 0.4715 12.83
98a -7.5147 116a 0.4777 13.29
98a -7.5147 117a 0.5672 4.28
98a -7.5147 120a 0.7531 1.19

132 singlet∆E (eV): 7.35Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 1
90a -10.5037 104a -2.3325 3.6
95a -8.9218 109a -0.4218 1.01
96a -8.7362 111a -0.1273 1.06
97a -8.5987 109a -0.4218 20.46
97a -8.5987 110a -0.3972 10.8
98a -7.5147 112a 0.0522 5.05
98a -7.5147 115a 0.4715 6.77
98a -7.5147 116a 0.4777 7.97
98a -7.5147 117a 0.5672 2.35

133 singlet∆E (eV): 7.35Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 115a 0.4715 1.01
98a -7.5147 116a 0.4777 1.11
99a -7.3539 116a 0.4777 2
99a -7.3539 117a 0.5672 7.11
99a -7.3539 118a 0.6450 2.97
101a -7.1824 113a 0.0920 1.27
101a -7.1824 114a 0.3562 1
101a -7.1824 116a 0.4777 2.17
101a -7.1824 117a 0.5672 9.55
101a -7.1824 118a 0.6450 13.84

134 singlet∆E (eV): 7.37Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5037 104a -2.3325 1.65
97a -8.5987 109a -0.4218 1.6
97a -8.5987 110a -0.3972 1.36
99a -7.3539 114a 0.3562 2.52
99a -7.3539 116a 0.4777 1.83
99a -7.3539 117a 0.5672 1.73
99a -7.3539 118a 0.6450 22.14
99a -7.3539 119a 0.7389 2.07
99a -7.3539 121a 0.7965 9.29
100a -7.2087 117a 0.5672 1.05

135 singlet∆E (eV): 7.40Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 106a -1.6918 2.84
93a -9.4436 108a -1.3963 2.64
99a -7.3539 114a 0.3562 1.14
99a -7.3539 115a 0.4715 4.43
99a -7.3539 117a 0.5672 2.94
99a -7.3539 118a 0.6450 6.01
99a -7.3539 121a 0.7965 1.73
100a -7.2087 115a 0.4715 1.4
100a -7.2087 117a 0.5672 5.75
100a -7.2087 119a 0.7389 3.97

136 singlet∆E (eV): 7.40Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 117a 0.5672 1.37
99a -7.3539 118a 0.6450 1.14
100a -7.2087 114a 0.3562 1.02
100a -7.2087 115a 0.4715 2.85
100a -7.2087 117a 0.5672 24.78
100a -7.2087 119a 0.7389 13.36
100a -7.2087 120a 0.7531 9.36
100a -7.2087 121a 0.7965 4.72
100a -7.2087 122a 0.9339 2.86
100a -7.2087 123a 0.9556 7.48

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6146 106a -1.6918 3.23
95a -8.9218 109a -0.4218 2.07
95a -8.9218 110a -0.3972 5.59
96a -8.7362 109a -0.4218 1.66
96a -8.7362 110a -0.3972 1.63
97a -8.5987 110a -0.3972 1.87
98a -7.5147 111a -0.1273 3.01
98a -7.5147 113a 0.0920 1.36
98a -7.5147 114a 0.3562 1.14
98a -7.5147 115a 0.4715 20.31

138 singlet∆E (eV): 7.41Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5037 104a -2.3325 3.65
92a -9.6146 106a -1.6918 78.63
92a -9.6146 108a -1.3963 2.09
93a -9.4436 106a -1.6918 1.79
94a -9.3595 106a -1.6918 1.21
103a -6.7415 127a 1.3389 2.62

139 singlet∆E (eV): 7.44Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 109a -0.4218 1.61
96a -8.7362 109a -0.4218 21.39
96a -8.7362 110a -0.3972 7.96
97a -8.5987 111a -0.1273 3.2
97a -8.5987 112a 0.0522 2.55
99a -7.3539 114a 0.3562 4.52
99a -7.3539 117a 0.5672 7.13
99a -7.3539 118a 0.6450 2.13
99a -7.3539 119a 0.7389 9.04
99a -7.3539 120a 0.7531 5.46

140 singlet∆E (eV): 7.46Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 1.4
95a -8.9218 109a -0.4218 1.69
96a -8.7362 109a -0.4218 32.45
96a -8.7362 110a -0.3972 9.85
97a -8.5987 111a -0.1273 3.83
97a -8.5987 112a 0.0522 1.87
99a -7.3539 113a 0.0920 1.2
99a -7.3539 117a 0.5672 3.75
99a -7.3539 118a 0.6450 7.43
99a -7.3539 119a 0.7389 6.52

141 singlet∆E (eV): 7.49Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 1.02
92a -9.6146 107a -1.6398 1.47
93a -9.4436 108a -1.3963 5.42
95a -8.9218 108a -1.3963 3.35
98a -7.5147 110a -0.3972 1.91
98a -7.5147 115a 0.4715 2.5
98a -7.5147 116a 0.4777 2.35
98a -7.5147 119a 0.7389 1.06
99a -7.3539 116a 0.4777 5.2
99a -7.3539 117a 0.5672 2.43

142 singlet∆E (eV): 7.51Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 19.21
88a -10.6493 105a -2.0929 1.2
89a -10.6311 104a -2.3325 10.88
90a -10.5037 104a -2.3325 1.83
90a -10.5037 105a -2.0929 16.39
91a -9.8598 104a -2.3325 1.23
92a -9.6146 107a -1.6398 16.38
92a -9.6146 108a -1.3963 5.36
92a -9.6146 110a -0.3972 1.41
99a -7.3539 116a 0.4777 1.42

143 singlet∆E (eV): 7.51Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 9.85
88a -10.6493 105a -2.0929 4.56
89a -10.6311 104a -2.3325 7
90a -10.5037 105a -2.0929 19.44
92a -9.6146 107a -1.6398 26.78
92a -9.6146 108a -1.3963 7.51
92a -9.6146 109a -0.4218 1.55
92a -9.6146 110a -0.3972 3.91
102a -7.1358 122a 0.9339 1.56
102a -7.1358 123a 0.9556 1.58

144 singlet∆E (eV): 7.52Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5037 105a -2.0929 1.58
92a -9.6146 107a -1.6398 18.95
92a -9.6146 108a -1.3963 9.1
93a -9.4436 108a -1.3963 1.17
95a -8.9218 108a -1.3963 1.02
98a -7.5147 115a 0.4715 3.85
98a -7.5147 116a 0.4777 2.65
98a -7.5147 117a 0.5672 1.77
98a -7.5147 119a 0.7389 1.86
98a -7.5147 120a 0.7531 1.11

145 singlet∆E (eV): 7.53Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 4.22
88a -10.6493 105a -2.0929 2.79
88a -10.6493 108a -1.3963 1.07
90a -10.5037 104a -2.3325 2.02
90a -10.5037 105a -2.0929 5.07
92a -9.6146 110a -0.3972 1.31
93a -9.4436 108a -1.3963 1.25
95a -8.9218 109a -0.4218 1.01
95a -8.9218 110a -0.3972 2.6
97a -8.5987 110a -0.3972 1.06

146 singlet∆E (eV): 7.55Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 5.02
88a -10.6493 105a -2.0929 2.17
90a -10.5037 104a -2.3325 2.05
90a -10.5037 105a -2.0929 2.99
99a -7.3539 119a 0.7389 3.4
99a -7.3539 126a 1.2576 1.07
101a -7.1824 115a 0.4715 2.06
101a -7.1824 116a 0.4777 4.13
101a -7.1824 118a 0.6450 2.85
101a -7.1824 119a 0.7389 2.59

147 singlet∆E (eV): 7.55Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 3.93
89a -10.6311 105a -2.0929 1.4
90a -10.5037 104a -2.3325 1.57
90a -10.5037 105a -2.0929 2.07
99a -7.3539 118a 0.6450 1.21
100a -7.2087 114a 0.3562 2.12
100a -7.2087 115a 0.4715 1.59
100a -7.2087 116a 0.4777 2.54
100a -7.2087 117a 0.5672 3.23
100a -7.2087 118a 0.6450 2.79

148 singlet∆E (eV): 7.56Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 3.3
88a -10.6493 105a -2.0929 1.34
90a -10.5037 104a -2.3325 1.56
90a -10.5037 105a -2.0929 2.07
99a -7.3539 115a 0.4715 1.23
99a -7.3539 119a 0.7389 5.41
99a -7.3539 121a 0.7965 1.4
100a -7.2087 116a 0.4777 1.03
100a -7.2087 119a 0.7389 1.43
100a -7.2087 123a 0.9556 4.54

149 singlet∆E (eV): 7.57Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 11.04
88a -10.6493 105a -2.0929 1.45
89a -10.6311 104a -2.3325 2.46
89a -10.6311 105a -2.0929 1.7
90a -10.5037 104a -2.3325 2.91
90a -10.5037 105a -2.0929 3.57
92a -9.6146 110a -0.3972 1.1
95a -8.9218 108a -1.3963 2.57
98a -7.5147 110a -0.3972 1.16
98a -7.5147 118a 0.6450 4.57

150 singlet∆E (eV): 7.57Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 4.41
89a -10.6311 104a -2.3325 6.95
90a -10.5037 104a -2.3325 1.59
99a -7.3539 118a 0.6450 3.25
99a -7.3539 119a 0.7389 6.3
99a -7.3539 120a 0.7531 4.29
101a -7.1824 122a 0.9339 1.98
102a -7.1358 116a 0.4777 1.26
102a -7.1358 121a 0.7965 2.89
102a -7.1358 122a 0.9339 5.33

151 singlet∆E (eV): 7.58Osc. strength : 3.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 120a 0.7531 4.17
101a -7.1824 116a 0.4777 1.08
101a -7.1824 119a 0.7389 12.41
101a -7.1824 120a 0.7531 67.67
101a -7.1824 121a 0.7965 2.6
101a -7.1824 122a 0.9339 2.55
101a -7.1824 128a 1.4102 1.1
102a -7.1358 120a 0.7531 1.35

152 singlet∆E (eV): 7.58Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 1.95
92a -9.6146 107a -1.6398 7.04
92a -9.6146 108a -1.3963 2.16
92a -9.6146 109a -0.4218 18.79
92a -9.6146 110a -0.3972 50.45
93a -9.4436 110a -0.3972 2.53
94a -9.3595 110a -0.3972 2.39
97a -8.5987 110a -0.3972 1.59

153 singlet∆E (eV): 7.59Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 104a -2.3325 3.42
88a -10.6493 105a -2.0929 13.42
88a -10.6493 108a -1.3963 1.46
89a -10.6311 104a -2.3325 47.71
89a -10.6311 105a -2.0929 1.03
90a -10.5037 105a -2.0929 1.67
91a -9.8598 106a -1.6918 1.8
99a -7.3539 120a 0.7531 1.03
102a -7.1358 122a 0.9339 5.1
103a -6.7415 126a 1.2576 1.01

154 singlet∆E (eV): 7.61Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 114a 0.3562 1.16
99a -7.3539 116a 0.4777 1.48
99a -7.3539 118a 0.6450 2.27
99a -7.3539 119a 0.7389 1.58
99a -7.3539 120a 0.7531 28.54
99a -7.3539 121a 0.7965 3.03
99a -7.3539 122a 0.9339 1.29
101a -7.1824 120a 0.7531 1.16
102a -7.1358 119a 0.7389 6.38
102a -7.1358 120a 0.7531 18.08

155 singlet∆E (eV): 7.61Osc. strength : 9.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 118a 0.6450 1.22
99a -7.3539 119a 0.7389 2.24
99a -7.3539 120a 0.7531 3.55
99a -7.3539 121a 0.7965 2.72
100a -7.2087 121a 0.7965 1.26
102a -7.1358 118a 0.6450 1.24
102a -7.1358 120a 0.7531 3
102a -7.1358 121a 0.7965 2.39
102a -7.1358 122a 0.9339 5.51
102a -7.1358 124a 1.0846 4.26

156 singlet∆E (eV): 7.63Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 119a 0.7389 1.23
99a -7.3539 118a 0.6450 1.49
99a -7.3539 119a 0.7389 2.89
99a -7.3539 121a 0.7965 14.2
100a -7.2087 118a 0.6450 3.42
100a -7.2087 119a 0.7389 3.31
100a -7.2087 121a 0.7965 22.28
100a -7.2087 123a 0.9556 3.41
101a -7.1824 121a 0.7965 1.56
102a -7.1358 118a 0.6450 1.75

157 singlet∆E (eV): 7.63Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 106a -1.6918 1.32
97a -8.5987 110a -0.3972 1.1
98a -7.5147 113a 0.0920 1.45
98a -7.5147 114a 0.3562 8.61
98a -7.5147 117a 0.5672 2.6
98a -7.5147 118a 0.6450 20.8
98a -7.5147 119a 0.7389 19.17
98a -7.5147 120a 0.7531 5.73
98a -7.5147 121a 0.7965 1.7
98a -7.5147 122a 0.9339 5.03

158 singlet∆E (eV): 7.63Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 119a 0.7389 4.04
99a -7.3539 121a 0.7965 18.63
100a -7.2087 118a 0.6450 5.29
100a -7.2087 119a 0.7389 4.85
100a -7.2087 120a 0.7531 1.18
100a -7.2087 121a 0.7965 28.18
100a -7.2087 122a 0.9339 1.06
100a -7.2087 123a 0.9556 5.18
100a -7.2087 127a 1.3389 1.01
101a -7.1824 121a 0.7965 1

159 singlet∆E (eV): 7.64Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 105a -2.0929 2.87
89a -10.6311 106a -1.6918 2.03
91a -9.8598 106a -1.6918 67.1
91a -9.8598 108a -1.3963 1.62
99a -7.3539 120a 0.7531 2.98
102a -7.1358 124a 1.0846 4.13
102a -7.1358 126a 1.2576 1.36
103a -6.7415 129a 1.5717 2.35

160 singlet∆E (eV): 7.65Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 106a -1.6918 6.3
99a -7.3539 120a 0.7531 3.07
99a -7.3539 123a 0.9556 1.24
100a -7.2087 123a 0.9556 2.31
101a -7.1824 118a 0.6450 2.17
101a -7.1824 119a 0.7389 7.61
101a -7.1824 122a 0.9339 10.59
101a -7.1824 123a 0.9556 22.55
101a -7.1824 124a 1.0846 6.47
101a -7.1824 128a 1.4102 2.42

161 singlet∆E (eV): 7.66Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 106a -1.6918 7.58
99a -7.3539 117a 0.5672 1.06
99a -7.3539 119a 0.7389 4.96
99a -7.3539 120a 0.7531 4.27
99a -7.3539 123a 0.9556 2.77
100a -7.2087 123a 0.9556 2.04
101a -7.1824 118a 0.6450 1.31
101a -7.1824 119a 0.7389 5.73
101a -7.1824 122a 0.9339 3.31
101a -7.1824 123a 0.9556 16.08

162 singlet∆E (eV): 7.68Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 105a -2.0929 10.05
88a -10.6493 107a -1.6398 1.69
88a -10.6493 108a -1.3963 6.42
89a -10.6311 104a -2.3325 2.48
90a -10.5037 105a -2.0929 13.95
90a -10.5037 107a -1.6398 1.99
90a -10.5037 108a -1.3963 1.68
91a -9.8598 109a -0.4218 1.29
91a -9.8598 110a -0.3972 3.18
96a -8.7362 110a -0.3972 4.14

163 singlet∆E (eV): 7.69Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 105a -2.0929 6.08
88a -10.6493 107a -1.6398 1.03
88a -10.6493 108a -1.3963 4.6
89a -10.6311 104a -2.3325 1.85
89a -10.6311 105a -2.0929 1.02
90a -10.5037 105a -2.0929 7.23
90a -10.5037 107a -1.6398 1.06
90a -10.5037 108a -1.3963 1.12
91a -9.8598 107a -1.6398 1.28
91a -9.8598 109a -0.4218 1.44

164 singlet∆E (eV): 7.70Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 105a -2.0929 1.62
88a -10.6493 108a -1.3963 1.54
90a -10.5037 105a -2.0929 2.45
90a -10.5037 107a -1.6398 1.03
91a -9.8598 110a -0.3972 1.12
95a -8.9218 109a -0.4218 3.96
96a -8.7362 109a -0.4218 2.28
96a -8.7362 110a -0.3972 1.15
98a -7.5147 115a 0.4715 1.33
98a -7.5147 119a 0.7389 1.05

165 singlet∆E (eV): 7.71Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5037 105a -2.0929 1.03
100a -7.2087 114a 0.3562 2.01
100a -7.2087 116a 0.4777 2.6
100a -7.2087 118a 0.6450 2.66
100a -7.2087 119a 0.7389 5.46
100a -7.2087 122a 0.9339 36.75
100a -7.2087 123a 0.9556 2.54
100a -7.2087 124a 1.0846 5.98
100a -7.2087 125a 1.1872 5.1
100a -7.2087 126a 1.2576 1.42

166 singlet∆E (eV): 7.71Osc. strength : 8.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 105a -2.0929 1.82
91a -9.8598 107a -1.6398 1.7
91a -9.8598 110a -0.3972 1.57
95a -8.9218 109a -0.4218 1.07
96a -8.7362 109a -0.4218 1.04
96a -8.7362 110a -0.3972 1.37
97a -8.5987 111a -0.1273 2.28
99a -7.3539 119a 0.7389 1.68
99a -7.3539 122a 0.9339 1.72
99a -7.3539 123a 0.9556 15.91

167 singlet∆E (eV): 7.72Osc. strength : 8.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 105a -2.0929 19.76
89a -10.6311 107a -1.6398 1.38
90a -10.5037 106a -1.6918 1.65
91a -9.8598 107a -1.6398 13.02
91a -9.8598 108a -1.3963 5.41
91a -9.8598 109a -0.4218 1.38
91a -9.8598 110a -0.3972 3.88
96a -8.7362 109a -0.4218 1.51
96a -8.7362 110a -0.3972 5.02
97a -8.5987 109a -0.4218 1.2

168 singlet∆E (eV): 7.73Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 105a -2.0929 5.18
89a -10.6311 104a -2.3325 1.8
89a -10.6311 105a -2.0929 20.53
89a -10.6311 107a -1.6398 1.31
90a -10.5037 105a -2.0929 1.71
90a -10.5037 106a -1.6918 1.34
91a -9.8598 106a -1.6918 2.87
91a -9.8598 107a -1.6398 1.84
91a -9.8598 108a -1.3963 1.89
91a -9.8598 109a -0.4218 1.45

169 singlet∆E (eV): 7.74Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 108a -1.3963 1.1
90a -10.5037 105a -2.0929 1.05
95a -8.9218 109a -0.4218 8.56
97a -8.5987 111a -0.1273 8.25
99a -7.3539 118a 0.6450 2.06
99a -7.3539 119a 0.7389 3.22
99a -7.3539 122a 0.9339 8.68
99a -7.3539 123a 0.9556 7.22
100a -7.2087 124a 1.0846 3.55
100a -7.2087 125a 1.1872 4.37

170 singlet∆E (eV): 7.75Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 107a -1.6398 8.87
91a -9.8598 108a -1.3963 2.3
91a -9.8598 110a -0.3972 1.07
95a -8.9218 109a -0.4218 2.8
95a -8.9218 110a -0.3972 8.52
97a -8.5987 109a -0.4218 1.61
97a -8.5987 110a -0.3972 1.37
98a -7.5147 115a 0.4715 2.13
98a -7.5147 116a 0.4777 3.23
98a -7.5147 118a 0.6450 1.48

171 singlet∆E (eV): 7.75Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 107a -1.6398 2.31
95a -8.9218 110a -0.3972 1.52
96a -8.7362 109a -0.4218 2.75
97a -8.5987 109a -0.4218 1.08
97a -8.5987 111a -0.1273 17.72
97a -8.5987 113a 0.0920 1.07
98a -7.5147 116a 0.4777 1.38
98a -7.5147 120a 0.7531 3
98a -7.5147 122a 0.9339 1.91
98a -7.5147 124a 1.0846 4.96

172 singlet∆E (eV): 7.76Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 105a -2.0929 1.54
91a -9.8598 109a -0.4218 2.04
91a -9.8598 110a -0.3972 5.31
95a -8.9218 109a -0.4218 6.24
95a -8.9218 111a -0.1273 1.64
96a -8.7362 109a -0.4218 1.16
96a -8.7362 110a -0.3972 6.9
97a -8.5987 110a -0.3972 3.79
97a -8.5987 111a -0.1273 37.25
97a -8.5987 113a 0.0920 2.5

173 singlet∆E (eV): 7.76Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 109a -0.4218 1.05
91a -9.8598 110a -0.3972 2.89
95a -8.9218 109a -0.4218 12.73
97a -8.5987 109a -0.4218 1.02
97a -8.5987 110a -0.3972 3.74
98a -7.5147 115a 0.4715 1.32
98a -7.5147 116a 0.4777 1.64
98a -7.5147 117a 0.5672 3.14
98a -7.5147 118a 0.6450 1.44
98a -7.5147 119a 0.7389 1.62

174 singlet∆E (eV): 7.77Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 105a -2.0929 2.87
89a -10.6311 105a -2.0929 10.14
91a -9.8598 107a -1.6398 23.31
91a -9.8598 108a -1.3963 6.55
95a -8.9218 109a -0.4218 4.34
96a -8.7362 110a -0.3972 3.99
98a -7.5147 122a 0.9339 4.78
99a -7.3539 122a 0.9339 3.74
99a -7.3539 123a 0.9556 1.1
100a -7.2087 124a 1.0846 3.57

175 singlet∆E (eV): 7.78Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 105a -2.0929 1.07
88a -10.6493 107a -1.6398 1.08
89a -10.6311 105a -2.0929 1.36
90a -10.5037 106a -1.6918 1.3
91a -9.8598 107a -1.6398 11.92
91a -9.8598 108a -1.3963 4.16
91a -9.8598 110a -0.3972 1.3
95a -8.9218 109a -0.4218 7.43
95a -8.9218 110a -0.3972 10.49
96a -8.7362 109a -0.4218 2.11

176 singlet∆E (eV): 7.78Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 109a -0.4218 3.82
95a -8.9218 110a -0.3972 1.24
99a -7.3539 119a 0.7389 2.64
99a -7.3539 122a 0.9339 1.28
99a -7.3539 123a 0.9556 4.18
101a -7.1824 123a 0.9556 3.87
101a -7.1824 124a 1.0846 3.57
101a -7.1824 128a 1.4102 1.15
102a -7.1358 119a 0.7389 1.16
102a -7.1358 122a 0.9339 1.48

177 singlet∆E (eV): 7.80Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 105a -2.0929 1.54
88a -10.6493 108a -1.3963 1.36
98a -7.5147 118a 0.6450 1.83
100a -7.2087 122a 0.9339 1.21
100a -7.2087 123a 0.9556 1.69
100a -7.2087 126a 1.2576 1.04
101a -7.1824 122a 0.9339 9.39
101a -7.1824 123a 0.9556 15.55
101a -7.1824 124a 1.0846 5.45
101a -7.1824 126a 1.2576 19.41

178 singlet∆E (eV): 7.80Osc. strength : 7.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 109a -0.4218 1.1
91a -9.8598 110a -0.3972 2.71
95a -8.9218 110a -0.3972 10.92
98a -7.5147 118a 0.6450 28.47
98a -7.5147 119a 0.7389 1.65
98a -7.5147 120a 0.7531 1.52
98a -7.5147 123a 0.9556 8.8
98a -7.5147 124a 1.0846 3.53
98a -7.5147 125a 1.1872 9.02
98a -7.5147 126a 1.2576 1.58

179 singlet∆E (eV): 7.81Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6493 105a -2.0929 23.19
88a -10.6493 107a -1.6398 8.7
88a -10.6493 108a -1.3963 17.7
89a -10.6311 105a -2.0929 11.71
89a -10.6311 108a -1.3963 1.04
90a -10.5037 105a -2.0929 1.7
90a -10.5037 108a -1.3963 6.94
91a -9.8598 105a -2.0929 1.2
91a -9.8598 107a -1.6398 2.22
99a -7.3539 123a 0.9556 1.37

180 singlet∆E (eV): 7.81Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 106a -1.6918 1.04
90a -10.5037 107a -1.6398 1.28
98a -7.5147 118a 0.6450 1.24
99a -7.3539 123a 0.9556 3.36
99a -7.3539 124a 1.0846 8.62
101a -7.1824 119a 0.7389 1.58
101a -7.1824 122a 0.9339 1.2
101a -7.1824 123a 0.9556 4.84
101a -7.1824 124a 1.0846 21.26
101a -7.1824 126a 1.2576 1.74

181 singlet∆E (eV): 7.82Osc. strength : 8.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 105a -2.0929 1.09
99a -7.3539 121a 0.7965 1.19
99a -7.3539 122a 0.9339 7.62
99a -7.3539 124a 1.0846 6.88
100a -7.2087 122a 0.9339 1.21
100a -7.2087 123a 0.9556 1.02
101a -7.1824 119a 0.7389 1.83
101a -7.1824 123a 0.9556 1.8
101a -7.1824 124a 1.0846 16.51
101a -7.1824 126a 1.2576 5.01

182 singlet∆E (eV): 7.84Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 111a -0.1273 1.29
99a -7.3539 116a 0.4777 1.13
99a -7.3539 119a 0.7389 1.02
99a -7.3539 122a 0.9339 28.13
99a -7.3539 123a 0.9556 10.56
100a -7.2087 122a 0.9339 4.15
100a -7.2087 124a 1.0846 1.25
100a -7.2087 125a 1.1872 2.15
100a -7.2087 127a 1.3389 1.36
101a -7.1824 124a 1.0846 1.81

183 singlet∆E (eV): 7.84Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 111a -0.1273 2.29
99a -7.3539 122a 0.9339 1.94
99a -7.3539 128a 1.4102 1.41
100a -7.2087 122a 0.9339 4.2
100a -7.2087 124a 1.0846 2.27
100a -7.2087 125a 1.1872 2.32
102a -7.1358 126a 1.2576 6.83
102a -7.1358 128a 1.4102 5.86
103a -6.7415 130a 1.6094 3.88
103a -6.7415 131a 1.6984 37.71

184 singlet∆E (eV): 7.84Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3539 122a 0.9339 1.14
99a -7.3539 123a 0.9556 4.57
99a -7.3539 125a 1.1872 1.11
100a -7.2087 121a 0.7965 1.84
100a -7.2087 122a 0.9339 12.26
100a -7.2087 124a 1.0846 5.24
100a -7.2087 125a 1.1872 9.03
100a -7.2087 127a 1.3389 3.01
100a -7.2087 128a 1.4102 1.71
101a -7.1824 124a 1.0846 1

185 singlet∆E (eV): 7.85Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2087 122a 0.9339 2.36
100a -7.2087 124a 1.0846 4.78
100a -7.2087 125a 1.1872 9.11
100a -7.2087 126a 1.2576 1.38
100a -7.2087 127a 1.3389 3.22
100a -7.2087 128a 1.4102 3.04
100a -7.2087 130a 1.6094 1.02
101a -7.1824 121a 0.7965 3.63
101a -7.1824 122a 0.9339 2.57
101a -7.1824 123a 0.9556 1.54

186 singlet∆E (eV): 7.86Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 105a -2.0929 1.59
89a -10.6311 106a -1.6918 1.05
95a -8.9218 109a -0.4218 7.31
95a -8.9218 110a -0.3972 1.11
96a -8.7362 111a -0.1273 3.8
99a -7.3539 125a 1.1872 3.25
99a -7.3539 126a 1.2576 2.62
99a -7.3539 130a 1.6094 1.19
101a -7.1824 125a 1.1872 1.14
102a -7.1358 124a 1.0846 2.65

187 singlet∆E (eV): 7.87Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 105a -2.0929 1.02
89a -10.6311 106a -1.6918 1.28
90a -10.5037 107a -1.6398 1.34
96a -8.7362 111a -0.1273 9.17
99a -7.3539 121a 0.7965 2.08
99a -7.3539 124a 1.0846 14.8
99a -7.3539 126a 1.2576 6.94
101a -7.1824 125a 1.1872 2.11
102a -7.1358 125a 1.1872 4.79
102a -7.1358 126a 1.2576 4.91

188 singlet∆E (eV): 7.89Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5037 106a -1.6918 1.02
95a -8.9218 111a -0.1273 1.39
96a -8.7362 109a -0.4218 1.55
96a -8.7362 111a -0.1273 44.02
97a -8.5987 110a -0.3972 1.1
97a -8.5987 111a -0.1273 1.01
97a -8.5987 113a 0.0920 1.69
97a -8.5987 114a 0.3562 1.73
99a -7.3539 122a 0.9339 2.18
100a -7.2087 125a 1.1872 1.07

189 singlet∆E (eV): 7.89Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 111a -0.1273 3.99
100a -7.2087 121a 0.7965 4.17
100a -7.2087 122a 0.9339 3.52
100a -7.2087 123a 0.9556 2.41
100a -7.2087 124a 1.0846 5.39
100a -7.2087 125a 1.1872 1.97
100a -7.2087 126a 1.2576 31.48
100a -7.2087 127a 1.3389 7.8
100a -7.2087 128a 1.4102 3.86
100a -7.2087 129a 1.5717 1.31

190 singlet∆E (eV): 7.89Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7362 111a -0.1273 1.35
99a -7.3539 124a 1.0846 1.24
100a -7.2087 125a 1.1872 3.89
100a -7.2087 126a 1.2576 2.37
100a -7.2087 128a 1.4102 2.82
101a -7.1824 121a 0.7965 3.03
101a -7.1824 123a 0.9556 2.26
101a -7.1824 125a 1.1872 35.48
101a -7.1824 128a 1.4102 27.11
101a -7.1824 130a 1.6094 1.57

191 singlet∆E (eV): 7.91Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 109a -0.4218 1.37
91a -9.8598 110a -0.3972 4.06
96a -8.7362 109a -0.4218 1.89
96a -8.7362 110a -0.3972 2.38
97a -8.5987 112a 0.0522 1.7
98a -7.5147 118a 0.6450 7.25
98a -7.5147 121a 0.7965 33.11
98a -7.5147 124a 1.0846 1.23
99a -7.3539 123a 0.9556 1.01
99a -7.3539 124a 1.0846 1.43

192 singlet∆E (eV): 7.91Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.8598 109a -0.4218 7.76
91a -9.8598 110a -0.3972 20.96
95a -8.9218 109a -0.4218 4.6
95a -8.9218 110a -0.3972 2
96a -8.7362 109a -0.4218 5.89
96a -8.7362 110a -0.3972 14.63
96a -8.7362 111a -0.1273 2.03
96a -8.7362 113a 0.0920 1.11
97a -8.5987 112a 0.0522 7.58
98a -7.5147 121a 0.7965 2.03

193 singlet∆E (eV): 7.92Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 106a -1.6918 4.3
90a -10.5037 107a -1.6398 3.4
91a -9.8598 109a -0.4218 2.86
91a -9.8598 110a -0.3972 6.87
95a -8.9218 110a -0.3972 2.45
96a -8.7362 110a -0.3972 9.42
96a -8.7362 112a 0.0522 4.35
96a -8.7362 113a 0.0920 2.4
97a -8.5987 112a 0.0522 10.42
97a -8.5987 113a 0.0920 3.56

194 singlet∆E (eV): 7.93Osc. strength : 5.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 105a -2.0929 1.34
89a -10.6311 107a -1.6398 2.28
90a -10.5037 106a -1.6918 8.33
90a -10.5037 107a -1.6398 3.67
96a -8.7362 111a -0.1273 1.04
96a -8.7362 112a 0.0522 1.11
97a -8.5987 112a 0.0522 1.17
98a -7.5147 119a 0.7389 1.23
98a -7.5147 121a 0.7965 3.74
99a -7.3539 122a 0.9339 1.26

195 singlet∆E (eV): 7.94Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5037 106a -1.6918 1.7
97a -8.5987 112a 0.0522 2.89
97a -8.5987 113a 0.0920 2.05
98a -7.5147 119a 0.7389 14.76
98a -7.5147 120a 0.7531 9.56
98a -7.5147 121a 0.7965 17.67
98a -7.5147 122a 0.9339 6.14
99a -7.3539 122a 0.9339 1.65
99a -7.3539 124a 1.0846 6.02
99a -7.3539 126a 1.2576 1.18

196 singlet∆E (eV): 7.94Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 106a -1.6918 1.29
95a -8.9218 109a -0.4218 1.39
96a -8.7362 112a 0.0522 1.59
96a -8.7362 113a 0.0920 1.19
97a -8.5987 112a 0.0522 13.34
97a -8.5987 113a 0.0920 4.18
98a -7.5147 119a 0.7389 15.48
98a -7.5147 120a 0.7531 11.64
98a -7.5147 121a 0.7965 3.29
98a -7.5147 122a 0.9339 8.99

197 singlet∆E (eV): 7.94Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.5987 112a 0.0522 1.05
98a -7.5147 119a 0.7389 4.3
98a -7.5147 120a 0.7531 3.12
98a -7.5147 121a 0.7965 1.13
98a -7.5147 122a 0.9339 2.41
100a -7.2087 123a 0.9556 1.82
100a -7.2087 124a 1.0846 22.74
100a -7.2087 125a 1.1872 2.42
100a -7.2087 126a 1.2576 1.11
100a -7.2087 127a 1.3389 9.16

198 singlet∆E (eV): 7.95Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6311 106a -1.6918 1.96
90a -10.5037 106a -1.6918 1.12
90a -10.5037 107a -1.6398 2.57
95a -8.9218 110a -0.3972 3.59
96a -8.7362 112a 0.0522 1.89
97a -8.5987 112a 0.0522 5.64
97a -8.5987 113a 0.0920 4.51
98a -7.5147 119a 0.7389 3.06
98a -7.5147 120a 0.7531 3.64
98a -7.5147 121a 0.7965 12.5

199 singlet∆E (eV): 7.96Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5147 120a 0.7531 1.73
98a -7.5147 121a 0.7965 3.65
99a -7.3539 123a 0.9556 4.13
99a -7.3539 125a 1.1872 23.34
99a -7.3539 128a 1.4102 1.77
102a -7.1358 126a 1.2576 1.16
102a -7.1358 130a 1.6094 2.42
102a -7.1358 133a 1.7697 1.5
103a -6.7415 131a 1.6984 2.25
103a -6.7415 132a 1.7257 4.02

200 singlet∆E (eV): 7.96Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9218 110a -0.3972 1.95
96a -8.7362 111a -0.1273 1.7
97a -8.5987 112a 0.0522 4.85
98a -7.5147 120a 0.7531 8.16
98a -7.5147 121a 0.7965 2.31
98a -7.5147 123a 0.9556 7.83
98a -7.5147 124a 1.0846 1.86
99a -7.3539 122a 0.9339 1.1
99a -7.3539 125a 1.1872 7.38
99a -7.3539 126a 1.2576 5.69

Final results

Total Energy -1932.38878924 Eh
Final Single Point Energy -1932.31266126
CPCM Dielectric -0.37372156 Eh
Nuclear Repulsion 2759.50828161 Eh

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