GENERAL INFO

Title: /Principal_dataset/3k 3k-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328673
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C21 1.747324
S2 C19 1.746161
H3 C11 1.078385
N4 H26 1.008096
N4 C22 1.373370
N4 H27 1.023477
N5 H28 1.028989
N5 C16 1.367727
N5 H29 1.008426
O6 C25 1.281262
O7 C15 1.285997
C8 C14 1.516108
C8 H30 1.096124
C8 C24 1.517097
C8 C12 1.495662
C9 C10 1.429350
C9 H31 1.079629
C9 C11 1.351043
C10 H32 1.078119
C10 C12 1.356473
C11 O13 1.361491
C12 O13 1.365502
C14 C15 1.418680
C14 C16 1.391577
C15 N17 1.358317
C16 N18 1.344971
N17 C19 1.338684
N18 C19 1.342617
N20 C21 1.343437
N20 C22 1.342767
C21 N23 1.336913
C22 C24 1.394787
N23 C25 1.360037
C24 C25 1.420878

Solvation input

CPCM Dielectric -0.91494069Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1850.09589109 Eh
Nuclear Repulsion 2289.53601503 Eh
Electronic Energy -4139.63190612 Eh
One Electron Energy -7182.75805992 Eh
Two Electron Energy 3043.12615380 Eh
Potential Energy -3693.20103133 Eh
Kinetic Energy 1843.10514024 Eh
Virial Ratio 2.00379292

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.30027 -2.31505 2.98522
y 0.50657 -0.01607 0.49050
z 10.20107 -3.08729 7.11378
μ [Debye] 19.64894

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 -67.990735 0.00 0 0.0000
1 singlet -67.842977 4.02 32429 308.368 2.36E-02 -4.19E-01 1.62E-01 1.93E-01 4.89E-01
2 singlet -67.837745 4.16 33577 297.824 9.03E-02 -2.61E-01 1.37E-01 -8.93E-01 9.41E-01
3 singlet -67.834989 4.24 34182 292.554 5.76E-03 1.37E-01 1.73E-01 8.04E-02 2.35E-01
4 singlet -67.834956 4.24 34189 292.492 7.54E-02 3.38E-01 7.81E-01 -3.17E-02 8.52E-01
5 singlet -67.833788 4.27 34446 290.315 1.21E-02 -2.28E-01 2.29E-01 1.06E-01 3.40E-01
6 singlet -67.833589 4.28 34489 289.947 4.78E-03 -1.94E-01 5.45E-02 7.07E-02 2.13E-01
7 singlet -67.831542 4.33 34939 286.218 6.08E-01 -2.14 7.64E-01 7.50E-01 2.39
8 singlet -67.826931 4.46 35951 278.161 8.19E-02 7.56E-01 -9.88E-02 -4.09E-01 8.66E-01
9 singlet -67.825196 4.50 36331 275.246 9.75E-02 -7.87E-01 2.63E-01 4.40E-01 9.40E-01
10 singlet -67.823708 4.54 36658 272.794 1.92E-02 3.35E-01 -7.09E-02 2.34E-01 4.15E-01
11 singlet -67.822483 4.58 36927 270.808 2.27E-03 1.18E-01 -7.82E-02 3.20E-03 1.42E-01
12 singlet -67.821232 4.61 37201 268.810 2.61E-02 1.52E-01 -1.96E-02 4.55E-01 4.80E-01
13 singlet -67.820433 4.63 37377 267.548 1.77E-01 4.88E-01 -2.12E-02 1.14 1.24
14 singlet -67.818869 4.68 37720 265.113 1.28E-02 -2.39E-01 1.28E-01 -1.94E-01 3.34E-01
15 singlet -67.817700 4.71 37977 263.323 2.56E-02 -1.81E-01 -4.32E-01 -5.04E-02 4.71E-01
16 singlet -67.817423 4.72 38037 262.901 6.10E-03 3.70E-02 2.14E-01 7.46E-02 2.29E-01
17 singlet -67.816129 4.75 38321 260.954 2.38E-02 1.22E-01 4.27E-01 8.28E-02 4.52E-01
18 singlet -67.813859 4.81 38820 257.604 4.13E-02 2.99E-01 4.68E-01 -2.03E-01 5.92E-01
19 singlet -67.813547 4.82 38888 257.151 1.33E-02 -2.12E-02 2.30E-01 -2.43E-01 3.35E-01
20 singlet -67.812345 4.85 39152 255.418 1.42E-02 -3.44E-01 4.62E-03 3.11E-02 3.45E-01
21 singlet -67.811971 4.86 39234 254.884 8.67E-04 -7.78E-02 -2.10E-02 -2.78E-02 8.53E-02
22 singlet -67.811763 4.87 39280 254.588 1.77E-03 -5.14E-02 5.36E-02 9.65E-02 1.21E-01
23 singlet -67.810723 4.90 39508 253.116 4.58E-02 4.37E-01 -1.65E-01 -4.03E-01 6.17E-01
24 singlet -67.809552 4.93 39765 251.481 1.61E-02 -3.64E-01 -3.61E-02 2.51E-03 3.65E-01
25 singlet -67.808946 4.95 39898 250.642 2.33E-03 -1.03E-01 7.27E-02 -5.75E-02 1.38E-01
26 singlet -67.808663 4.95 39960 250.252 1.62E-03 -9.68E-02 5.80E-02 2.49E-02 1.15E-01
27 singlet -67.807883 4.98 40131 249.185 6.38E-03 -5.14E-02 -1.93E-01 -1.10E-01 2.28E-01
28 singlet -67.807684 4.98 40175 248.914 3.68E-03 -1.38E-01 -6.04E-02 -8.51E-02 1.73E-01
29 singlet -67.807486 4.99 40218 248.645 4.45E-03 -1.83E-01 3.65E-02 -3.74E-02 1.91E-01
30 singlet -67.806963 5.00 40333 247.938 1.66E-03 -6.37E-02 -8.22E-02 -5.21E-02 1.16E-01
31 singlet -67.806212 5.02 40498 246.928 3.36E-02 4.32E-01 -2.22E-01 -1.91E-01 5.23E-01
32 singlet -67.805947 5.03 40556 246.575 1.60E-02 3.53E-01 -2.12E-02 -6.61E-02 3.60E-01
33 singlet -67.805205 5.05 40719 245.588 1.59E-03 1.10E-02 -1.12E-01 1.08E-02 1.13E-01
34 singlet -67.804283 5.07 40921 244.374 9.70E-03 -1.11E-01 9.63E-02 2.37E-01 2.79E-01
35 singlet -67.803451 5.10 41104 243.289 3.66E-03 1.07E-01 -4.85E-02 -1.23E-01 1.71E-01
36 singlet -67.803146 5.10 41171 242.893 2.26E-03 -1.13E-02 1.16E-01 -6.65E-02 1.34E-01
37 singlet -67.801828 5.14 41460 241.198 3.29E-02 -3.34E-01 2.07E-01 -3.26E-01 5.11E-01
38 singlet -67.801509 5.15 41530 240.792 4.29E-02 -4.48E-01 2.03E-01 3.13E-01 5.83E-01
39 singlet -67.799840 5.19 41896 238.686 9.49E-04 4.61E-02 4.36E-03 7.28E-02 8.63E-02
40 singlet -67.799430 5.21 41986 238.175 3.76E-02 3.13E-01 -3.93E-03 4.44E-01 5.43E-01
41 singlet -67.798774 5.22 42130 237.361 2.78E-02 3.47E-01 3.01E-02 -3.09E-01 4.66E-01
42 singlet -67.797836 5.25 42336 236.207 3.01E-02 -2.15E-01 1.22E-01 4.15E-01 4.84E-01
43 singlet -67.797172 5.27 42482 235.396 9.87E-03 -2.46E-01 2.79E-02 -1.22E-01 2.76E-01
44 singlet -67.796733 5.28 42578 234.864 1.36E-03 4.49E-02 3.36E-02 8.58E-02 1.02E-01
45 singlet -67.796625 5.28 42602 234.733 1.83E-03 -6.67E-02 -5.21E-02 -8.35E-02 1.18E-01
46 singlet -67.796232 5.29 42688 234.258 3.62E-02 4.64E-01 -2.42E-01 -7.13E-02 5.28E-01
47 singlet -67.795114 5.32 42934 232.919 8.46E-03 7.56E-02 -3.45E-02 2.40E-01 2.54E-01
48 singlet -67.794843 5.33 42993 232.598 7.19E-03 -1.08E-01 5.53E-02 -2.00E-01 2.34E-01
49 singlet -67.794137 5.35 43148 231.763 6.43E-03 1.71E-01 -8.44E-02 -1.11E-01 2.21E-01
50 singlet -67.793891 5.36 43202 231.472 1.44E-03 5.29E-02 7.39E-02 5.23E-02 1.04E-01
51 singlet -67.792865 5.38 43427 230.272 1.12E-02 2.69E-01 -1.28E-02 -1.13E-01 2.92E-01
52 singlet -67.792054 5.41 43605 229.332 3.52E-03 -3.07E-02 8.62E-02 1.35E-01 1.63E-01
53 singlet -67.791377 5.42 43754 228.554 1.35E-02 1.20E-02 2.79E-01 1.54E-01 3.19E-01
54 singlet -67.790971 5.44 43843 228.089 5.52E-03 5.02E-03 2.02E-01 -1.60E-02 2.03E-01
55 singlet -67.790590 5.45 43927 227.655 5.03E-03 -6.06E-02 -1.55E-01 9.94E-02 1.94E-01
56 singlet -67.789827 5.47 44094 226.791 9.10E-03 -4.62E-02 -2.23E-01 1.25E-01 2.60E-01
57 singlet -67.789637 5.47 44136 226.575 2.46E-03 -1.08E-01 7.65E-02 -2.87E-02 1.35E-01
58 singlet -67.789376 5.48 44193 226.282 5.33E-03 1.15E-01 1.62E-01 1.29E-02 1.99E-01
59 singlet -67.789109 5.49 44252 225.983 6.65E-03 -1.11E-01 4.48E-02 -1.87E-01 2.22E-01
60 singlet -67.788628 5.50 44357 225.445 9.90E-03 2.32E-01 -1.97E-02 -1.38E-01 2.71E-01
61 singlet -67.788101 5.51 44473 224.859 1.30E-02 1.73E-01 -1.53E-01 -2.06E-01 3.10E-01
62 singlet -67.787429 5.53 44620 224.115 7.09E-04 -2.87E-02 6.17E-02 -2.42E-02 7.23E-02
63 singlet -67.787301 5.54 44648 223.975 2.40E-03 9.53E-03 4.13E-02 -1.26E-01 1.33E-01
64 singlet -67.787074 5.54 44698 223.724 1.18E-02 2.66E-01 -9.34E-02 -8.79E-02 2.95E-01
65 singlet -67.786573 5.56 44808 223.175 1.77E-02 -2.95E-01 -9.02E-03 -2.06E-01 3.60E-01
66 singlet -67.786495 5.56 44825 223.091 1.39E-02 1.39E-01 -2.86E-01 2.88E-02 3.19E-01
67 singlet -67.786132 5.57 44905 222.694 1.29E-02 -2.40E-01 8.08E-02 -1.74E-01 3.08E-01
68 singlet -67.785251 5.59 45098 221.740 1.25E-02 2.30E-01 -1.80E-01 -7.91E-02 3.02E-01
69 singlet -67.784910 5.60 45173 221.373 1.43E-02 -3.01E-01 -3.75E-02 -1.12E-01 3.23E-01
70 singlet -67.784743 5.61 45210 221.193 4.04E-03 1.22E-02 1.56E-01 -6.90E-02 1.71E-01
71 singlet -67.784095 5.62 45352 220.499 5.87E-02 -5.60E-01 -3.24E-01 8.38E-02 6.53E-01
72 singlet -67.783824 5.63 45412 220.211 4.41E-02 -3.20E-01 -4.52E-01 1.11E-01 5.65E-01
73 singlet -67.783345 5.64 45517 219.702 2.93E-03 -5.46E-02 -1.34E-01 1.70E-02 1.45E-01
74 singlet -67.782842 5.66 45627 219.170 1.03E-02 -9.70E-02 -1.02E-02 -2.55E-01 2.73E-01
75 singlet -67.782416 5.67 45721 218.722 6.92E-03 1.55E-01 -5.76E-02 1.49E-01 2.23E-01
76 singlet -67.782259 5.67 45755 218.558 2.71E-02 8.89E-02 6.66E-02 -4.28E-01 4.42E-01
77 singlet -67.781571 5.69 45906 217.838 3.49E-02 -2.57E-01 -5.76E-02 4.25E-01 5.00E-01
78 singlet -67.781087 5.70 46012 217.336 2.04E-02 -1.65E-01 -1.24E-01 -3.21E-01 3.82E-01
79 singlet -67.780837 5.71 46067 217.077 1.27E-02 -2.86E-01 7.07E-02 -6.15E-02 3.01E-01
80 singlet -67.780391 5.72 46165 216.616 3.88E-03 6.46E-02 -9.87E-02 1.17E-01 1.66E-01
81 singlet -67.780080 5.73 46233 216.297 5.75E-02 -1.22E-01 -4.15E-01 -4.70E-01 6.39E-01
82 singlet -67.779580 5.75 46343 215.785 3.58E-02 5.62E-02 -2.05E-02 5.00E-01 5.04E-01
83 singlet -67.779483 5.75 46364 215.685 1.64E-02 -2.53E-01 -2.15E-01 -8.01E-02 3.42E-01
84 singlet -67.778719 5.77 46532 214.908 7.29E-03 -5.77E-02 8.10E-02 -2.04E-01 2.27E-01
85 singlet -67.778486 5.78 46583 214.672 1.11E-02 -1.32E-01 -1.82E-01 -1.66E-01 2.80E-01
86 singlet -67.778232 5.78 46639 214.416 2.88E-03 7.38E-02 -1.21E-01 -1.50E-02 1.42E-01
87 singlet -67.777988 5.79 46692 214.170 4.38E-03 -6.66E-02 4.17E-02 -1.57E-01 1.75E-01
88 singlet -67.777654 5.80 46766 213.834 3.71E-03 1.32E-01 8.01E-02 -4.70E-02 1.61E-01
89 singlet -67.777004 5.82 46908 213.184 4.60E-03 -1.60E-01 -1.72E-02 7.95E-02 1.79E-01
90 singlet -67.776679 5.82 46980 212.860 6.42E-02 -2.71E-01 3.40E-01 5.10E-01 6.70E-01
91 singlet -67.776581 5.83 47001 212.763 2.55E-02 1.29E-01 1.06E-01 3.87E-01 4.22E-01
92 singlet -67.776353 5.83 47051 212.537 3.86E-02 -3.32E-01 -2.24E-01 3.30E-01 5.20E-01
93 singlet -67.776061 5.84 47115 212.247 3.15E-02 -3.86E-01 1.94E-01 1.83E-01 4.69E-01
94 singlet -67.775450 5.86 47249 211.645 5.70E-03 1.69E-02 5.95E-02 1.89E-01 1.99E-01
95 singlet -67.775259 5.86 47291 211.458 1.92E-02 6.38E-02 3.37E-01 1.25E-01 3.66E-01
96 singlet -67.774663 5.88 47422 210.875 2.13E-02 -2.54E-01 -1.14E-01 2.65E-01 3.84E-01
97 singlet -67.774472 5.88 47464 210.687 1.44E-02 2.89E-01 -1.01E-01 8.02E-02 3.16E-01
98 singlet -67.774057 5.90 47555 210.284 1.15E-02 1.72E-01 9.98E-02 2.00E-01 2.82E-01
99 singlet -67.773830 5.90 47605 210.064 1.72E-02 -1.81E-01 -2.52E-01 1.51E-01 3.45E-01
100 singlet -67.773559 5.91 47664 209.802 6.91E-02 -6.54E-01 4.98E-02 -2.17E-01 6.91E-01
101 singlet -67.772802 5.93 47831 209.074 5.75E-02 -3.24E-01 2.24E-01 4.90E-01 6.29E-01
102 singlet -67.772388 5.94 47921 208.677 9.11E-02 -7.63E-01 1.57E-01 1.34E-01 7.91E-01
103 singlet -67.771480 5.97 48121 207.813 8.08E-03 -2.02E-01 6.50E-02 9.93E-02 2.35E-01
104 singlet -67.771443 5.97 48129 207.778 4.67E-03 1.70E-01 -3.31E-02 4.19E-02 1.78E-01
105 singlet -67.771320 5.97 48156 207.661 2.81E-02 -3.88E-01 -1.04E-01 -1.74E-01 4.38E-01
106 singlet -67.770999 5.98 48226 207.358 5.72E-03 1.02E-01 -4.14E-02 -1.63E-01 1.97E-01
107 singlet -67.770762 5.99 48278 207.135 4.76E-02 -3.93E-01 1.26E-01 3.92E-01 5.69E-01
108 singlet -67.770253 6.00 48390 206.657 2.52E-02 -3.97E-01 -2.42E-02 1.15E-01 4.14E-01
109 singlet -67.769852 6.01 48478 206.281 5.55E-02 -1.50E-01 5.86E-01 1.06E-01 6.14E-01
110 singlet -67.769603 6.02 48533 206.049 1.46E-02 3.06E-01 -1.92E-03 -7.25E-02 3.15E-01
111 singlet -67.769321 6.02 48595 205.786 3.84E-02 1.18E-01 -1.17E-01 -4.82E-01 5.10E-01
112 singlet -67.768982 6.03 48669 205.471 3.38E-02 -3.80E-01 -1.85E-01 -2.23E-01 4.78E-01
113 singlet -67.768593 6.04 48754 205.112 5.72E-03 -4.74E-02 4.25E-02 1.86E-01 1.96E-01
114 singlet -67.768352 6.05 48807 204.890 8.06E-03 -1.44E-01 -4.03E-02 1.78E-01 2.33E-01
115 singlet -67.768258 6.05 48828 204.803 1.65E-02 -5.74E-02 1.36E-01 -2.99E-01 3.33E-01
116 singlet -67.767918 6.06 48903 204.490 7.27E-03 9.98E-02 -1.95E-01 -2.75E-02 2.21E-01
117 singlet -67.767751 6.07 48939 204.337 1.16E-02 -2.79E-01 2.29E-03 2.09E-02 2.80E-01
118 singlet -67.767312 6.08 49036 203.936 4.55E-03 -7.70E-02 1.33E-01 -8.24E-02 1.74E-01
119 singlet -67.767173 6.08 49066 203.809 5.57E-03 2.54E-02 -1.87E-01 -3.94E-02 1.93E-01
120 singlet -67.766512 6.10 49211 203.208 1.84E-03 3.84E-02 5.87E-03 -1.04E-01 1.11E-01
121 singlet -67.766174 6.11 49285 202.903 1.64E-02 1.98E-01 -2.07E-01 -1.64E-01 3.31E-01
122 singlet -67.765530 6.13 49427 202.322 6.77E-03 -5.16E-02 1.49E-01 1.41E-01 2.12E-01
123 singlet -67.765100 6.14 49521 201.936 1.31E-02 1.94E-01 2.01E-01 -9.30E-02 2.95E-01
124 singlet -67.765038 6.14 49535 201.881 1.34E-02 -3.63E-02 9.05E-02 2.82E-01 2.98E-01
125 singlet -67.764726 6.15 49603 201.603 2.90E-02 -1.41E-01 4.12E-01 -5.01E-02 4.38E-01
126 singlet -67.764514 6.16 49650 201.413 1.24E-03 6.75E-02 -5.79E-02 -1.84E-02 9.08E-02
127 singlet -67.764419 6.16 49670 201.329 3.05E-03 1.23E-01 -5.64E-02 -4.24E-02 1.42E-01
128 singlet -67.764125 6.17 49735 201.068 5.51E-03 2.62E-02 1.56E-01 -1.05E-01 1.91E-01
129 singlet -67.764009 6.17 49760 200.965 3.81E-03 -2.75E-02 6.98E-02 1.40E-01 1.58E-01
130 singlet -67.763658 6.18 49837 200.654 1.10E-02 -1.94E-01 1.22E-02 -1.87E-01 2.70E-01
131 singlet -67.763145 6.19 49950 200.202 3.59E-02 -2.48E-02 4.37E-01 -2.12E-01 4.86E-01
132 singlet -67.762765 6.20 50033 199.868 5.47E-03 1.80E-02 1.86E-01 -2.87E-02 1.89E-01
133 singlet -67.762509 6.21 50090 199.644 5.73E-03 -1.81E-01 -4.20E-04 7.03E-02 1.94E-01
134 singlet -67.762457 6.21 50101 199.598 5.10E-02 -1.53E-01 -5.55E-01 -5.91E-02 5.79E-01
135 singlet -67.762064 6.22 50187 199.256 7.59E-03 -1.93E-01 -4.93E-02 9.95E-02 2.23E-01
136 singlet -67.761573 6.24 50295 198.828 7.44E-03 5.52E-02 8.07E-02 1.97E-01 2.20E-01
137 singlet -67.761504 6.24 50310 198.769 2.50E-02 8.64E-02 -3.87E-01 -7.75E-02 4.04E-01
138 singlet -67.761299 6.24 50355 198.591 2.28E-03 -1.76E-02 -1.17E-01 -2.70E-02 1.22E-01
139 singlet -67.760965 6.25 50428 198.303 2.35E-03 2.07E-02 -1.18E-01 -2.86E-02 1.24E-01
140 singlet -67.760855 6.26 50453 198.207 1.77E-02 -2.59E-01 -2.17E-01 3.13E-02 3.40E-01
141 singlet -67.760464 6.27 50538 197.871 3.00E-02 -2.32E-02 4.28E-01 -1.06E-01 4.42E-01
142 singlet -67.760153 6.27 50607 197.605 3.62E-02 3.53E-01 2.16E-01 -2.52E-01 4.85E-01
143 singlet -67.759744 6.29 50697 197.254 3.05E-04 -3.52E-02 2.72E-02 8.89E-04 4.46E-02
144 singlet -67.759525 6.29 50744 197.068 1.32E-02 1.96E-01 -1.56E-01 1.51E-01 2.93E-01
145 singlet -67.759121 6.30 50833 196.724 4.38E-03 1.30E-01 9.32E-02 5.11E-02 1.68E-01
146 singlet -67.758965 6.31 50867 196.592 2.97E-03 -3.79E-03 -1.24E-01 -6.13E-02 1.38E-01
147 singlet -67.758626 6.32 50942 196.304 3.78E-03 7.64E-03 -1.19E-01 -1.00E-01 1.56E-01
148 singlet -67.758299 6.32 51014 196.028 3.04E-02 -1.39E-02 4.13E-01 1.59E-01 4.43E-01
149 singlet -67.757835 6.34 51115 195.638 1.36E-02 -2.53E-01 1.52E-01 3.04E-02 2.97E-01
150 singlet -67.757688 6.34 51148 195.514 2.92E-02 -2.95E-02 -4.27E-01 6.55E-02 4.33E-01
151 singlet -67.757603 6.34 51166 195.443 1.14E-01 2.89E-01 8.05E-01 -6.37E-02 8.58E-01
152 singlet -67.757227 6.35 51249 195.128 4.59E-03 -1.63E-02 -1.71E-01 -4.40E-04 1.71E-01
153 singlet -67.756921 6.36 51316 194.872 2.75E-02 -3.92E-01 -4.71E-02 1.42E-01 4.20E-01
154 singlet -67.756791 6.37 51345 194.764 7.49E-03 -1.37E-01 3.30E-02 -1.67E-01 2.19E-01
155 singlet -67.756607 6.37 51385 194.611 2.01E-02 -3.09E-01 -1.76E-01 -4.33E-02 3.58E-01
156 singlet -67.756254 6.38 51462 194.318 3.10E-03 -5.92E-02 1.04E-01 7.37E-02 1.40E-01
157 singlet -67.756130 6.38 51490 194.215 1.10E-02 6.98E-02 1.10E-01 -2.31E-01 2.65E-01
158 singlet -67.755930 6.39 51534 194.050 5.81E-02 -1.27E-01 -4.59E-01 -3.79E-01 6.09E-01
159 singlet -67.755622 6.40 51601 193.796 5.90E-03 -9.66E-02 -1.68E-01 -3.26E-03 1.94E-01
160 singlet -67.755324 6.41 51667 193.551 1.33E-01 2.04E-01 8.97E-01 8.26E-02 9.23E-01
161 singlet -67.755109 6.41 51714 193.375 4.86E-03 2.85E-02 -1.71E-01 2.45E-02 1.75E-01
162 singlet -67.755035 6.41 51730 193.314 2.60E-03 1.91E-02 -8.42E-02 9.53E-02 1.28E-01
163 singlet -67.754828 6.42 51775 193.144 4.91E-03 1.22E-01 -1.26E-01 -1.28E-02 1.76E-01
164 singlet -67.754519 6.43 51843 192.891 1.91E-02 1.46E-01 -3.16E-01 -6.85E-03 3.48E-01
165 singlet -67.754260 6.43 51900 192.680 3.57E-02 -1.41E-01 -4.36E-01 -1.28E-01 4.76E-01
166 singlet -67.753899 6.44 51979 192.386 3.30E-03 -1.32E-01 -5.80E-02 -1.71E-03 1.44E-01
167 singlet -67.753611 6.45 52042 192.153 1.13E-02 1.34E-01 -7.90E-03 2.31E-01 2.67E-01
168 singlet -67.753450 6.46 52078 192.022 1.67E-02 3.23E-01 -1.93E-02 2.62E-02 3.25E-01
169 singlet -67.753137 6.47 52147 191.769 1.10E-02 1.35E-01 -2.18E-01 -5.89E-02 2.64E-01
170 singlet -67.752956 6.47 52186 191.623 1.72E-02 1.15E-02 3.11E-01 1.09E-01 3.30E-01
171 singlet -67.752778 6.48 52225 191.480 1.26E-02 -1.47E-02 2.80E-01 3.55E-02 2.82E-01
172 singlet -67.752513 6.48 52283 191.267 2.00E-02 1.20E-01 3.01E-01 1.43E-01 3.54E-01
173 singlet -67.751971 6.50 52402 190.833 3.02E-02 -1.94E-01 -3.12E-01 2.33E-01 4.35E-01
174 singlet -67.751786 6.50 52443 190.685 8.69E-03 7.43E-02 -2.21E-01 -5.19E-03 2.33E-01
175 singlet -67.751242 6.52 52562 190.252 5.35E-02 2.06E-01 5.16E-01 1.59E-01 5.79E-01
176 singlet -67.751008 6.52 52614 190.066 6.70E-03 -1.47E-01 -6.86E-02 1.24E-01 2.04E-01
177 singlet -67.750916 6.53 52634 189.993 8.62E-02 -5.99E-02 -6.97E-01 -2.22E-01 7.34E-01
178 singlet -67.750421 6.54 52743 189.602 3.64E-02 -5.85E-03 3.47E-01 3.27E-01 4.77E-01
179 singlet -67.750198 6.55 52792 189.426 1.23E-02 -2.62E-01 -4.20E-02 7.83E-02 2.77E-01
180 singlet -67.750030 6.55 52829 189.294 1.48E-02 2.81E-01 -1.06E-01 4.22E-02 3.04E-01
181 singlet -67.749979 6.55 52840 189.253 3.58E-02 3.93E-01 2.53E-01 6.29E-02 4.72E-01
182 singlet -67.749774 6.56 52885 189.093 6.22E-03 -6.67E-02 1.66E-01 -8.01E-02 1.96E-01
183 singlet -67.749483 6.56 52949 188.865 5.12E-03 9.41E-03 -7.19E-02 1.63E-01 1.78E-01
184 singlet -67.749055 6.58 53042 188.530 9.50E-03 1.69E-01 1.30E-01 -1.13E-01 2.42E-01
185 singlet -67.748955 6.58 53064 188.452 1.53E-02 -1.53E-01 -2.57E-01 -7.45E-02 3.08E-01
186 singlet -67.748864 6.58 53084 188.382 2.31E-02 -7.29E-02 -3.66E-01 -6.52E-02 3.79E-01
187 singlet -67.748382 6.59 53190 188.007 7.15E-03 1.38E-01 1.53E-01 -3.93E-02 2.10E-01
188 singlet -67.748300 6.60 53208 187.943 4.69E-03 1.07E-01 -1.19E-01 -5.67E-02 1.70E-01
189 singlet -67.748106 6.60 53251 187.793 2.68E-03 1.26E-01 -2.14E-02 -4.68E-03 1.28E-01
190 singlet -67.747737 6.61 53332 187.507 2.51E-02 -2.27E-01 3.14E-01 6.90E-02 3.94E-01
191 singlet -67.747517 6.62 53380 187.338 5.67E-03 9.27E-02 -1.48E-01 -6.61E-02 1.87E-01
192 singlet -67.747200 6.63 53449 187.095 1.63E-02 -2.52E-01 -1.65E-01 9.81E-02 3.17E-01
193 singlet -67.747105 6.63 53470 187.021 4.24E-03 -1.95E-02 1.46E-02 1.59E-01 1.61E-01
194 singlet -67.746705 6.64 53558 186.715 1.40E-02 1.51E-01 2.44E-01 -6.16E-02 2.93E-01
195 singlet -67.746607 6.64 53580 186.640 1.64E-02 1.06E-01 -2.34E-01 -1.86E-01 3.18E-01
196 singlet -67.746426 6.65 53619 186.502 2.93E-02 1.86E-01 3.66E-01 -1.04E-01 4.24E-01
197 singlet -67.746209 6.65 53667 186.336 4.39E-02 -4.51E-01 -2.52E-01 -3.60E-02 5.19E-01
198 singlet -67.746191 6.65 53671 186.322 4.06E-02 2.38E-01 3.76E-01 -2.26E-01 4.99E-01
199 singlet -67.745756 6.67 53766 185.992 5.19E-03 -9.40E-03 -2.68E-02 -1.75E-01 1.78E-01
200 singlet -67.745501 6.67 53823 185.798 7.21E-03 -1.10E-01 1.68E-01 5.90E-02 2.10E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.02Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -4.9331 95a 0.4158 8.07
93a -4.6393 94a 0.1507 84.03
93a -4.6393 97a 0.5215 3.58

2 singlet∆E (eV): 4.16Osc. strength : 9.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 2.46
91a -4.9379 94a 0.1507 1.54
92a -4.9331 94a 0.1507 33.28
92a -4.9331 97a 0.5215 2.61
92a -4.9331 101a 0.8446 1.35
93a -4.6393 95a 0.4158 50.65
93a -4.6393 97a 0.5215 2.06

3 singlet∆E (eV): 4.24Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 34.73
90a -4.9483 95a 0.4158 21.91
90a -4.9483 96a 0.4868 1.68
90a -4.9483 98a 0.6342 5.52
90a -4.9483 101a 0.8446 4.21
91a -4.9379 94a 0.1507 4.64
91a -4.9379 95a 0.4158 12.95
91a -4.9379 97a 0.5215 2.84
92a -4.9331 94a 0.1507 5.08

4 singlet∆E (eV): 4.24Osc. strength : 7.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 5.01
90a -4.9483 95a 0.4158 13.18
90a -4.9483 98a 0.6342 1.39
91a -4.9379 94a 0.1507 42.33
91a -4.9379 95a 0.4158 13.91
91a -4.9379 97a 0.5215 9.38
91a -4.9379 98a 0.6342 1.49
91a -4.9379 101a 0.8446 3.31
92a -4.9331 95a 0.4158 2.65

5 singlet∆E (eV): 4.27Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 5.03
90a -4.9483 96a 0.4868 19.54
90a -4.9483 97a 0.5215 2.31
90a -4.9483 98a 0.6342 9.17
90a -4.9483 99a 0.6408 22.7
90a -4.9483 100a 0.8012 7.46
90a -4.9483 103a 0.9514 10.87
91a -4.9379 96a 0.4868 6.86
91a -4.9379 97a 0.5215 1.07
91a -4.9379 98a 0.6342 1.78

6 singlet∆E (eV): 4.28Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 96a 0.4868 5.66
90a -4.9483 98a 0.6342 1.81
90a -4.9483 99a 0.6408 3.11
91a -4.9379 96a 0.4868 28.92
91a -4.9379 97a 0.5215 5.76
91a -4.9379 98a 0.6342 5.79
91a -4.9379 99a 0.6408 2.09
91a -4.9379 100a 0.8012 20.7
91a -4.9379 102a 0.8729 2.8
91a -4.9379 103a 0.9514 13.01

7 singlet∆E (eV): 4.33Osc. strength : 6.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -4.9331 99a 0.6408 1.12
92a -4.9331 100a 0.8012 3.01
92a -4.9331 103a 0.9514 1.68
93a -4.6393 96a 0.4868 73.71
93a -4.6393 97a 0.5215 4.97
93a -4.6393 98a 0.6342 4.11
93a -4.6393 99a 0.6408 3.29

8 singlet∆E (eV): 4.46Osc. strength : 8.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 94a 0.1507 2.51
92a -4.9331 95a 0.4158 11.43
92a -4.9331 100a 0.8012 2.08
92a -4.9331 102a 0.8729 1.61
93a -4.6393 94a 0.1507 4.65
93a -4.6393 95a 0.4158 1.19
93a -4.6393 96a 0.4868 3.25
93a -4.6393 97a 0.5215 8.23
93a -4.6393 98a 0.6342 35.33
93a -4.6393 99a 0.6408 15.48

9 singlet∆E (eV): 4.50Osc. strength : 9.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 94a 0.1507 2.35
92a -4.9331 94a 0.1507 2.39
92a -4.9331 95a 0.4158 12.08
92a -4.9331 103a 0.9514 2.24
93a -4.6393 94a 0.1507 4.82
93a -4.6393 95a 0.4158 1.46
93a -4.6393 96a 0.4868 7.95
93a -4.6393 97a 0.5215 13.15
93a -4.6393 98a 0.6342 1.99
93a -4.6393 99a 0.6408 33.43

10 singlet∆E (eV): 4.54Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 1.76
92a -4.9331 94a 0.1507 6.58
92a -4.9331 95a 0.4158 2.42
92a -4.9331 96a 0.4868 2.39
92a -4.9331 105a 1.1269 1.12
93a -4.6393 95a 0.4158 13.99
93a -4.6393 96a 0.4868 3.32
93a -4.6393 97a 0.5215 20.28
93a -4.6393 98a 0.6342 8.44
93a -4.6393 99a 0.6408 5.89

11 singlet∆E (eV): 4.58Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 1.33
92a -4.9331 94a 0.1507 41.46
92a -4.9331 95a 0.4158 2.25
92a -4.9331 96a 0.4868 1.44
92a -4.9331 101a 0.8446 2.63
92a -4.9331 106a 1.2495 1.05
93a -4.6393 95a 0.4158 20.99
93a -4.6393 97a 0.5215 3.48
93a -4.6393 99a 0.6408 5.5
93a -4.6393 100a 0.8012 3.36

12 singlet∆E (eV): 4.61Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -4.9331 94a 0.1507 1.78
92a -4.9331 101a 0.8446 1.6
92a -4.9331 106a 1.2495 1.04
93a -4.6393 96a 0.4868 1.26
93a -4.6393 97a 0.5215 12.94
93a -4.6393 98a 0.6342 19.22
93a -4.6393 99a 0.6408 11.7
93a -4.6393 100a 0.8012 30.7
93a -4.6393 102a 0.8729 8.8
93a -4.6393 103a 0.9514 1.73

13 singlet∆E (eV): 4.63Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 100a 0.8012 1.13
90a -4.9483 98a 0.6342 1.37
91a -4.9379 96a 0.4868 1.73
92a -4.9331 96a 0.4868 35.6
92a -4.9331 98a 0.6342 6.37
92a -4.9331 99a 0.6408 2.82
93a -4.6393 97a 0.5215 1.4
93a -4.6393 98a 0.6342 1.45
93a -4.6393 100a 0.8012 6.7
93a -4.6393 101a 0.8446 5.7

14 singlet∆E (eV): 4.68Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -4.9331 95a 0.4158 8.12
92a -4.9331 99a 0.6408 1.31
93a -4.6393 97a 0.5215 17.57
93a -4.6393 98a 0.6342 17.18
93a -4.6393 99a 0.6408 11.29
93a -4.6393 101a 0.8446 12.63
93a -4.6393 102a 0.8729 14.17
93a -4.6393 103a 0.9514 1.62
93a -4.6393 105a 1.1269 2.92

15 singlet∆E (eV): 4.71Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 1.32
90a -4.9483 95a 0.4158 3.86
90a -4.9483 103a 0.9514 1.22
91a -4.9379 94a 0.1507 39.8
91a -4.9379 95a 0.4158 9.7
91a -4.9379 97a 0.5215 8.09
91a -4.9379 98a 0.6342 1.43
91a -4.9379 100a 0.8012 1.45
91a -4.9379 101a 0.8446 12.39
91a -4.9379 102a 0.8729 4.09

16 singlet∆E (eV): 4.72Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 38.66
90a -4.9483 95a 0.4158 14.93
90a -4.9483 98a 0.6342 2.83
90a -4.9483 99a 0.6408 2.46
90a -4.9483 101a 0.8446 14.42
90a -4.9483 103a 0.9514 4.66
90a -4.9483 107a 1.2753 2.14
91a -4.9379 95a 0.4158 5.02
91a -4.9379 103a 0.9514 1.11
92a -4.9331 94a 0.1507 2.27

17 singlet∆E (eV): 4.75Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 95a 0.4158 1.23
90a -4.9483 97a 0.5215 1.66
91a -4.9379 97a 0.5215 1.06
92a -4.9331 95a 0.4158 3.44
92a -4.9331 96a 0.4868 3.38
92a -4.9331 97a 0.5215 18.91
92a -4.9331 98a 0.6342 1.15
92a -4.9331 100a 0.8012 3.48
92a -4.9331 101a 0.8446 1.77
92a -4.9331 102a 0.8729 4.53

18 singlet∆E (eV): 4.81Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 96a 0.4868 1.5
90a -4.9483 96a 0.4868 1.12
92a -4.9331 95a 0.4158 2.43
92a -4.9331 96a 0.4868 18.61
92a -4.9331 98a 0.6342 7.93
92a -4.9331 99a 0.6408 1.98
92a -4.9331 100a 0.8012 8.51
92a -4.9331 102a 0.8729 8.68
92a -4.9331 103a 0.9514 2.06
93a -4.6393 95a 0.4158 1.54

19 singlet∆E (eV): 4.82Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 95a 0.4158 1.9
90a -4.9483 96a 0.4868 1.93
92a -4.9331 95a 0.4158 1.3
92a -4.9331 96a 0.4868 12.94
92a -4.9331 99a 0.6408 12.42
92a -4.9331 100a 0.8012 1.97
92a -4.9331 101a 0.8446 10.03
92a -4.9331 102a 0.8729 2.38
93a -4.6393 95a 0.4158 1.01
93a -4.6393 100a 0.8012 3.5

20 singlet∆E (eV): 4.85Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 95a 0.4158 1.82
90a -4.9483 103a 0.9514 1.01
92a -4.9331 95a 0.4158 25.47
92a -4.9331 96a 0.4868 7.95
92a -4.9331 97a 0.5215 1.57
92a -4.9331 98a 0.6342 12.22
92a -4.9331 99a 0.6408 3.89
92a -4.9331 103a 0.9514 3.84
93a -4.6393 94a 0.1507 1.34
93a -4.6393 98a 0.6342 1.39

21 singlet∆E (eV): 4.86Osc. strength : 8.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 102a 0.8729 1.03
91a -4.9379 95a 0.4158 15.43
91a -4.9379 97a 0.5215 14.44
91a -4.9379 98a 0.6342 3.3
91a -4.9379 99a 0.6408 3.4
91a -4.9379 100a 0.8012 2.57
91a -4.9379 101a 0.8446 2.17
91a -4.9379 102a 0.8729 26.18
91a -4.9379 104a 1.0751 2.18
91a -4.9379 105a 1.1269 8.73

22 singlet∆E (eV): 4.87Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 96a 0.4868 7.85
90a -4.9483 97a 0.5215 8.02
90a -4.9483 98a 0.6342 5.06
90a -4.9483 100a 0.8012 14.31
90a -4.9483 102a 0.8729 10.76
90a -4.9483 103a 0.9514 8
90a -4.9483 104a 1.0751 4.04
90a -4.9483 105a 1.1269 1.77
90a -4.9483 106a 1.2495 6.02
90a -4.9483 107a 1.2753 1.44

23 singlet∆E (eV): 4.90Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 98a 0.6342 2.05
90a -4.9483 100a 0.8012 7.9
90a -4.9483 102a 0.8729 4.95
90a -4.9483 106a 1.2495 2.1
92a -4.9331 95a 0.4158 1.02
92a -4.9331 97a 0.5215 7.02
92a -4.9331 98a 0.6342 21.8
92a -4.9331 99a 0.6408 8.97
92a -4.9331 100a 0.8012 4.21
92a -4.9331 103a 0.9514 2.55

24 singlet∆E (eV): 4.93Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 94a 0.1507 1.4
89a -5.6499 96a 0.4868 1.24
90a -4.9483 100a 0.8012 1.18
91a -4.9379 95a 0.4158 4.55
91a -4.9379 96a 0.4868 1.45
91a -4.9379 98a 0.6342 3.91
91a -4.9379 100a 0.8012 3.61
91a -4.9379 101a 0.8446 2.38
92a -4.9331 96a 0.4868 2.04
92a -4.9331 97a 0.5215 19.82

25 singlet∆E (eV): 4.95Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 101a 0.8446 1.43
91a -4.9379 95a 0.4158 13.86
91a -4.9379 96a 0.4868 6.49
91a -4.9379 97a 0.5215 9.59
91a -4.9379 98a 0.6342 11.59
91a -4.9379 99a 0.6408 1.84
91a -4.9379 100a 0.8012 8.86
91a -4.9379 101a 0.8446 5.9
91a -4.9379 102a 0.8729 2.07
91a -4.9379 103a 0.9514 4.07

26 singlet∆E (eV): 4.95Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 2.1
90a -4.9483 95a 0.4158 11.93
90a -4.9483 96a 0.4868 8.31
90a -4.9483 97a 0.5215 14.62
90a -4.9483 98a 0.6342 20.27
90a -4.9483 99a 0.6408 5.08
90a -4.9483 100a 0.8012 3.39
90a -4.9483 101a 0.8446 2.58
90a -4.9483 102a 0.8729 4.66
90a -4.9483 103a 0.9514 1.81

27 singlet∆E (eV): 4.98Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 94a 0.1507 1.7
90a -4.9483 95a 0.4158 15.84
90a -4.9483 96a 0.4868 18.22
90a -4.9483 97a 0.5215 5.65
90a -4.9483 99a 0.6408 7.89
90a -4.9483 100a 0.8012 2.06
90a -4.9483 101a 0.8446 7.13
90a -4.9483 102a 0.8729 13.3
90a -4.9483 103a 0.9514 3.64
90a -4.9483 105a 1.1269 2.31

28 singlet∆E (eV): 4.98Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 95a 0.4158 1.18
90a -4.9483 96a 0.4868 6.51
90a -4.9483 97a 0.5215 16.23
90a -4.9483 98a 0.6342 3.36
90a -4.9483 99a 0.6408 9.45
90a -4.9483 102a 0.8729 2.77
90a -4.9483 105a 1.1269 1.21
91a -4.9379 95a 0.4158 1.2
91a -4.9379 97a 0.5215 3.5
91a -4.9379 98a 0.6342 2.37

29 singlet∆E (eV): 4.99Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 96a 0.4868 10.08
90a -4.9483 97a 0.5215 22.84
90a -4.9483 98a 0.6342 10.55
90a -4.9483 99a 0.6408 2.25
90a -4.9483 100a 0.8012 2.07
90a -4.9483 102a 0.8729 1.36
91a -4.9379 95a 0.4158 2.97
91a -4.9379 99a 0.6408 1.77
92a -4.9331 96a 0.4868 2.07
92a -4.9331 97a 0.5215 4.98

30 singlet∆E (eV): 5.00Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.9379 95a 0.4158 3.88
91a -4.9379 96a 0.4868 33.83
91a -4.9379 97a 0.5215 1.6
91a -4.9379 98a 0.6342 17.75
91a -4.9379 99a 0.6408 11.54
91a -4.9379 100a 0.8012 14.5
91a -4.9379 105a 1.1269 2.23
92a -4.9331 97a 0.5215 1.54
92a -4.9331 98a 0.6342 1.63

31 singlet∆E (eV): 5.02Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 96a 0.4868 2.53
90a -4.9483 96a 0.4868 1.2
91a -4.9379 96a 0.4868 1.71
91a -4.9379 98a 0.6342 2.83
91a -4.9379 99a 0.6408 12.1
91a -4.9379 100a 0.8012 2.12
91a -4.9379 103a 0.9514 2.08
91a -4.9379 105a 1.1269 1.18
92a -4.9331 96a 0.4868 1.28
92a -4.9331 97a 0.5215 9.86

32 singlet∆E (eV): 5.03Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 96a 0.4868 1.09
91a -4.9379 95a 0.4158 2.97
91a -4.9379 96a 0.4868 2.46
91a -4.9379 98a 0.6342 18.75
91a -4.9379 99a 0.6408 25.34
91a -4.9379 103a 0.9514 2.49
91a -4.9379 104a 1.0751 1.72
91a -4.9379 105a 1.1269 3.56
91a -4.9379 109a 1.4266 1.98
92a -4.9331 99a 0.6408 4.48

33 singlet∆E (eV): 5.05Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 97a 0.5215 1.05
91a -4.9379 94a 0.1507 4.32
91a -4.9379 97a 0.5215 28.01
91a -4.9379 98a 0.6342 1.32
91a -4.9379 100a 0.8012 3.55
91a -4.9379 101a 0.8446 18.28
91a -4.9379 102a 0.8729 12.67
91a -4.9379 103a 0.9514 2.42
91a -4.9379 104a 1.0751 1.32
91a -4.9379 105a 1.1269 2.63

34 singlet∆E (eV): 5.07Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 94a 0.1507 30.06
90a -4.9483 96a 0.4868 1.53
90a -4.9483 97a 0.5215 1.59
92a -4.9331 98a 0.6342 3.22
92a -4.9331 99a 0.6408 1.52
92a -4.9331 101a 0.8446 2.95
92a -4.9331 102a 0.8729 2.76
93a -4.6393 97a 0.5215 1.46
93a -4.6393 101a 0.8446 3.64
93a -4.6393 102a 0.8729 3.28

35 singlet∆E (eV): 5.10Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 94a 0.1507 29.2
89a -5.6499 101a 0.8446 1.16
90a -4.9483 96a 0.4868 2.97
90a -4.9483 97a 0.5215 2.16
90a -4.9483 98a 0.6342 5.27
90a -4.9483 99a 0.6408 9.81
90a -4.9483 101a 0.8446 5.8
90a -4.9483 103a 0.9514 2.25
90a -4.9483 106a 1.2495 2.37
90a -4.9483 107a 1.2753 2.66

36 singlet∆E (eV): 5.10Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 94a 0.1507 5.66
90a -4.9483 94a 0.1507 1.24
90a -4.9483 96a 0.4868 2.99
90a -4.9483 98a 0.6342 10.43
90a -4.9483 99a 0.6408 17.51
90a -4.9483 101a 0.8446 6.61
90a -4.9483 103a 0.9514 1.86
90a -4.9483 106a 1.2495 2.12
90a -4.9483 107a 1.2753 2.72
92a -4.9331 98a 0.6342 1.82

37 singlet∆E (eV): 5.14Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 94a 0.1507 5.68
92a -4.9331 100a 0.8012 2.55
92a -4.9331 101a 0.8446 6.34
92a -4.9331 102a 0.8729 7.27
92a -4.9331 103a 0.9514 8.18
93a -4.6393 101a 0.8446 6.19
93a -4.6393 102a 0.8729 1.87
93a -4.6393 103a 0.9514 10.3
93a -4.6393 104a 1.0751 1.01
93a -4.6393 106a 1.2495 28.02

38 singlet∆E (eV): 5.15Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 94a 0.1507 7.7
89a -5.6499 98a 0.6342 1.21
92a -4.9331 95a 0.4158 1.4
92a -4.9331 102a 0.8729 6.88
92a -4.9331 103a 0.9514 12.83
92a -4.9331 104a 1.0751 1.94
92a -4.9331 105a 1.1269 3.17
93a -4.6393 97a 0.5215 2.04
93a -4.6393 102a 0.8729 1.72
93a -4.6393 103a 0.9514 1.22

39 singlet∆E (eV): 5.19Osc. strength : 9.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.9379 96a 0.4868 8.75
91a -4.9379 98a 0.6342 10.77
91a -4.9379 99a 0.6408 26.16
91a -4.9379 100a 0.8012 22.96
91a -4.9379 101a 0.8446 1.23
91a -4.9379 102a 0.8729 7.66
91a -4.9379 103a 0.9514 4.05
91a -4.9379 105a 1.1269 2.1
92a -4.9331 99a 0.6408 1.17
92a -4.9331 101a 0.8446 1.46

40 singlet∆E (eV): 5.21Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.9668 94a 0.1507 1.47
88a -5.8884 94a 0.1507 7.13
89a -5.6499 95a 0.4158 4.23
90a -4.9483 101a 0.8446 1.37
91a -4.9379 98a 0.6342 2.74
91a -4.9379 101a 0.8446 1.1
91a -4.9379 102a 0.8729 1.29
92a -4.9331 100a 0.8012 4.54
92a -4.9331 101a 0.8446 16.99
92a -4.9331 102a 0.8729 1.75

41 singlet∆E (eV): 5.22Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.9668 94a 0.1507 2
88a -5.8884 94a 0.1507 12.53
89a -5.6499 94a 0.1507 1.47
89a -5.6499 95a 0.4158 1.85
89a -5.6499 97a 0.5215 1.16
90a -4.9483 102a 0.8729 1.02
92a -4.9331 97a 0.5215 1.48
92a -4.9331 98a 0.6342 2.01
92a -4.9331 102a 0.8729 10.41
92a -4.9331 103a 0.9514 5.47

42 singlet∆E (eV): 5.25Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 94a 0.1507 1.07
87a -5.9668 94a 0.1507 4.77
88a -5.8884 94a 0.1507 32.46
89a -5.6499 94a 0.1507 1.07
89a -5.6499 98a 0.6342 2.61
90a -4.9483 101a 0.8446 1.19
92a -4.9331 98a 0.6342 2.01
92a -4.9331 101a 0.8446 4.78
92a -4.9331 103a 0.9514 1.8
92a -4.9331 104a 1.0751 2.29

43 singlet∆E (eV): 5.27Osc. strength : 9.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.9668 94a 0.1507 8.47
88a -5.8884 94a 0.1507 17.92
88a -5.8884 97a 0.5215 1.59
89a -5.6499 97a 0.5215 2.93
90a -4.9483 100a 0.8012 1.06
91a -4.9379 105a 1.1269 1.08
92a -4.9331 100a 0.8012 1.14
92a -4.9331 102a 0.8729 4.39
92a -4.9331 104a 1.0751 2.52
92a -4.9331 105a 1.1269 15.04

44 singlet∆E (eV): 5.28Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.9668 94a 0.1507 9.93
89a -5.6499 95a 0.4158 3.32
90a -4.9483 96a 0.4868 1.64
90a -4.9483 98a 0.6342 4.15
90a -4.9483 99a 0.6408 5.2
90a -4.9483 100a 0.8012 23.57
90a -4.9483 102a 0.8729 7.33
90a -4.9483 103a 0.9514 8.59
90a -4.9483 105a 1.1269 1.3
91a -4.9379 100a 0.8012 1.41

45 singlet∆E (eV): 5.28Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 94a 0.1507 1.42
87a -5.9668 94a 0.1507 14.24
88a -5.8884 94a 0.1507 8.04
88a -5.8884 97a 0.5215 3.09
89a -5.6499 95a 0.4158 3.28
89a -5.6499 102a 0.8729 1.17
90a -4.9483 96a 0.4868 1.63
90a -4.9483 98a 0.6342 4.24
90a -4.9483 99a 0.6408 2.76
90a -4.9483 100a 0.8012 17.03

46 singlet∆E (eV): 5.29Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.9668 94a 0.1507 11.21
89a -5.6499 97a 0.5215 1.52
92a -4.9331 101a 0.8446 1.98
92a -4.9331 103a 0.9514 8.59
92a -4.9331 106a 1.2495 1.93
93a -4.6393 107a 1.2753 28.68
93a -4.6393 108a 1.3754 21.95
93a -4.6393 109a 1.4266 4.17

47 singlet∆E (eV): 5.32Osc. strength : 8.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 94a 0.1507 7.55
87a -5.9668 94a 0.1507 2.67
89a -5.6499 95a 0.4158 11.61
90a -4.9483 97a 0.5215 8.75
90a -4.9483 101a 0.8446 10.05
90a -4.9483 102a 0.8729 8.79
90a -4.9483 103a 0.9514 6.71
90a -4.9483 104a 1.0751 8.91
92a -4.9331 98a 0.6342 1.09
92a -4.9331 101a 0.8446 1.64

48 singlet∆E (eV): 5.33Osc. strength : 7.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.1894 95a 0.4158 1.15
86a -6.1382 94a 0.1507 8.56
87a -5.9668 94a 0.1507 10.04
89a -5.6499 95a 0.4158 11.2
90a -4.9483 97a 0.5215 4.52
90a -4.9483 101a 0.8446 7.26
90a -4.9483 102a 0.8729 6.76
90a -4.9483 103a 0.9514 5.07
90a -4.9483 104a 1.0751 7.8
90a -4.9483 109a 1.4266 1.08

49 singlet∆E (eV): 5.35Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 94a 0.1507 1.11
87a -5.9668 94a 0.1507 6.42
89a -5.6499 95a 0.4158 4.41
89a -5.6499 96a 0.4868 2.5
89a -5.6499 102a 0.8729 1.22
90a -4.9483 102a 0.8729 1.17
90a -4.9483 104a 1.0751 1.31
92a -4.9331 100a 0.8012 1.54
92a -4.9331 101a 0.8446 5.08
92a -4.9331 102a 0.8729 4.16

50 singlet∆E (eV): 5.36Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.9379 95a 0.4158 4.64
91a -4.9379 98a 0.6342 2.58
91a -4.9379 99a 0.6408 5.08
91a -4.9379 101a 0.8446 35.61
91a -4.9379 103a 0.9514 12.27
91a -4.9379 104a 1.0751 8.34
91a -4.9379 105a 1.1269 4.01
91a -4.9379 106a 1.2495 1.21
91a -4.9379 109a 1.4266 9.61
91a -4.9379 110a 1.6716 1.07

51 singlet∆E (eV): 5.38Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 96a 0.4868 1.03
84a -6.4008 100a 0.8012 1.16
85a -6.1894 94a 0.1507 2.25
89a -5.6499 96a 0.4868 45.76
89a -5.6499 97a 0.5215 5.15
90a -4.9483 103a 0.9514 1.51
91a -4.9379 97a 0.5215 1.04
91a -4.9379 103a 0.9514 3.87
91a -4.9379 105a 1.1269 5.25
92a -4.9331 100a 0.8012 2.41

52 singlet∆E (eV): 5.41Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 96a 0.4868 6.24
90a -4.9483 105a 1.1269 1.67
91a -4.9379 97a 0.5215 4.64
91a -4.9379 98a 0.6342 1.88
91a -4.9379 100a 0.8012 2.41
91a -4.9379 103a 0.9514 23.03
91a -4.9379 105a 1.1269 21.66
91a -4.9379 111a 1.7401 3.07
92a -4.9331 97a 0.5215 1.25
92a -4.9331 101a 0.8446 1.97

53 singlet∆E (eV): 5.42Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.1894 94a 0.1507 19.41
86a -6.1382 94a 0.1507 6.26
86a -6.1382 95a 0.4158 1.73
87a -5.9668 95a 0.4158 7.81
88a -5.8884 95a 0.4158 3.4
88a -5.8884 97a 0.5215 1.43
89a -5.6499 95a 0.4158 3.02
90a -4.9483 101a 0.8446 1.97
90a -4.9483 104a 1.0751 2.2
90a -4.9483 107a 1.2753 1

54 singlet∆E (eV): 5.44Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.1894 94a 0.1507 6.42
85a -6.1894 95a 0.4158 1.29
85a -6.1894 96a 0.4868 1.06
86a -6.1382 94a 0.1507 2.27
87a -5.9668 94a 0.1507 1.16
89a -5.6499 95a 0.4158 8.39
89a -5.6499 100a 0.8012 1.17
90a -4.9483 103a 0.9514 1.25
90a -4.9483 104a 1.0751 1.63
90a -4.9483 105a 1.1269 1.01

55 singlet∆E (eV): 5.45Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 96a 0.4868 1.48
83a -6.4394 98a 0.6342 1.18
83a -6.4394 99a 0.6408 1.27
85a -6.1894 94a 0.1507 9.91
85a -6.1894 96a 0.4868 1.8
86a -6.1382 94a 0.1507 1.13
87a -5.9668 95a 0.4158 3.27
89a -5.6499 96a 0.4868 10.42
90a -4.9483 95a 0.4158 1.33
90a -4.9483 101a 0.8446 4.83

56 singlet∆E (eV): 5.47Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 96a 0.4868 1.78
85a -6.1894 94a 0.1507 3.48
86a -6.1382 94a 0.1507 2.18
88a -5.8884 95a 0.4158 2.4
88a -5.8884 96a 0.4868 1.57
89a -5.6499 96a 0.4868 2.51
89a -5.6499 98a 0.6342 1.25
90a -4.9483 101a 0.8446 3.03
90a -4.9483 102a 0.8729 1.13
90a -4.9483 104a 1.0751 1.33

57 singlet∆E (eV): 5.47Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 96a 0.4868 11.38
83a -6.4394 97a 0.5215 1.1
83a -6.4394 98a 0.6342 6.08
83a -6.4394 99a 0.6408 10.15
83a -6.4394 100a 0.8012 2.77
83a -6.4394 103a 0.9514 4.09
84a -6.4008 100a 0.8012 2.17
84a -6.4008 103a 0.9514 1.62
85a -6.1894 94a 0.1507 2.74
85a -6.1894 96a 0.4868 3.75

58 singlet∆E (eV): 5.48Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 96a 0.4868 14.57
84a -6.4008 97a 0.5215 3.44
84a -6.4008 98a 0.6342 3.01
84a -6.4008 99a 0.6408 1.59
84a -6.4008 100a 0.8012 7.49
84a -6.4008 103a 0.9514 4.29
87a -5.9668 94a 0.1507 1.06
87a -5.9668 96a 0.4868 3.12
88a -5.8884 95a 0.4158 1.6
88a -5.8884 96a 0.4868 8.96

59 singlet∆E (eV): 5.49Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 96a 0.4868 1.53
83a -6.4394 99a 0.6408 1.54
85a -6.1894 94a 0.1507 5.53
87a -5.9668 95a 0.4158 1.18
89a -5.6499 95a 0.4158 3.4
89a -5.6499 96a 0.4868 1.57
90a -4.9483 104a 1.0751 1.23
92a -4.9331 100a 0.8012 1.51
92a -4.9331 101a 0.8446 1.16
92a -4.9331 103a 0.9514 7.79

60 singlet∆E (eV): 5.50Osc. strength : 9.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 94a 0.1507 1.37
87a -5.9668 96a 0.4868 2.89
88a -5.8884 96a 0.4868 1.75
89a -5.6499 97a 0.5215 2.01
89a -5.6499 99a 0.6408 1.12
89a -5.6499 100a 0.8012 2.32
90a -4.9483 98a 0.6342 1.35
90a -4.9483 99a 0.6408 1.19
90a -4.9483 101a 0.8446 4.69
90a -4.9483 102a 0.8729 3.02

61 singlet∆E (eV): 5.51Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 94a 0.1507 1.16
84a -6.4008 96a 0.4868 5.84
84a -6.4008 98a 0.6342 1.73
84a -6.4008 99a 0.6408 1.1
84a -6.4008 100a 0.8012 2.22
84a -6.4008 103a 0.9514 1.09
85a -6.1894 95a 0.4158 1.12
85a -6.1894 100a 0.8012 2.14
85a -6.1894 103a 0.9514 1.73
87a -5.9668 96a 0.4868 4.47

62 singlet∆E (eV): 5.53Osc. strength : 7.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 105a 1.1269 2.43
90a -4.9483 107a 1.2753 2.12
91a -4.9379 102a 0.8729 18.19
91a -4.9379 104a 1.0751 17.27
91a -4.9379 105a 1.1269 6.52
91a -4.9379 106a 1.2495 8.58
91a -4.9379 107a 1.2753 8.89
92a -4.9331 102a 0.8729 1.19
92a -4.9331 106a 1.2495 5.52
92a -4.9331 107a 1.2753 4.66

63 singlet∆E (eV): 5.54Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.6499 98a 0.6342 9.39
89a -5.6499 99a 0.6408 5.44
90a -4.9483 102a 0.8729 1.83
90a -4.9483 105a 1.1269 5.32
90a -4.9483 107a 1.2753 2.63
90a -4.9483 108a 1.3754 1.43
91a -4.9379 102a 0.8729 3.03
91a -4.9379 103a 0.9514 1.76
91a -4.9379 104a 1.0751 11.64
91a -4.9379 105a 1.1269 1.89

64 singlet∆E (eV): 5.54Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -4.9483 101a 0.8446 1.25
90a -4.9483 102a 0.8729 9.22
90a -4.9483 103a 0.9514 2.94
90a -4.9483 104a 1.0751 27.34
90a -4.9483 105a 1.1269 18.5
90a -4.9483 106a 1.2495 4.16
90a -4.9483 107a 1.2753 1.12
90a -4.9483 110a 1.6716 1.31
91a -4.9379 102a 0.8729 1.36
91a -4.9379 103a 0.9514 2.02

65 singlet∆E (eV): 5.56Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.9668 96a 0.4868 1.55
88a -5.8884 96a 0.4868 2.31
89a -5.6499 97a 0.5215 2.24
89a -5.6499 98a 0.6342 2.85
89a -5.6499 99a 0.6408 2.82
89a -5.6499 100a 0.8012 2.41
90a -4.9483 103a 0.9514 1.96
90a -4.9483 106a 1.2495 2.42
90a -4.9483 107a 1.2753 1.17
91a -4.9379 100a 0.8012 1.95

66 singlet∆E (eV): 5.56Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 94a 0.1507 4.09
87a -5.9668 96a 0.4868 3.02
88a -5.8884 98a 0.6342 1.18
89a -5.6499 95a 0.4158 1.23
89a -5.6499 96a 0.4868 2.35
89a -5.6499 97a 0.5215 3.55
89a -5.6499 98a 0.6342 12.99
89a -5.6499 99a 0.6408 26.1
90a -4.9483 104a 1.0751 1.23
90a -4.9483 105a 1.1269 1.43

67 singlet∆E (eV): 5.57Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 96a 0.4868 1.47
86a -6.1382 94a 0.1507 2.64
89a -5.6499 95a 0.4158 2.92
89a -5.6499 97a 0.5215 3.52
89a -5.6499 99a 0.6408 3.03
89a -5.6499 100a 0.8012 2.11
90a -4.9483 104a 1.0751 1.86
90a -4.9483 105a 1.1269 2.58
91a -4.9379 102a 0.8729 1.24
91a -4.9379 104a 1.0751 3.27

68 singlet∆E (eV): 5.59Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 94a 0.1507 6.4
88a -5.8884 95a 0.4158 1.66
88a -5.8884 96a 0.4868 1.73
89a -5.6499 95a 0.4158 6.16
89a -5.6499 96a 0.4868 2.31
89a -5.6499 97a 0.5215 5.94
90a -4.9483 100a 0.8012 3.52
90a -4.9483 103a 0.9514 8.92
90a -4.9483 104a 1.0751 5.26
90a -4.9483 106a 1.2495 9.77

69 singlet∆E (eV): 5.60Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 94a 0.1507 5.21
88a -5.8884 96a 0.4868 4.53
88a -5.8884 97a 0.5215 1.84
89a -5.6499 95a 0.4158 3.27
89a -5.6499 96a 0.4868 2.03
89a -5.6499 97a 0.5215 9.81
90a -4.9483 100a 0.8012 2.2
90a -4.9483 103a 0.9514 4.83
90a -4.9483 106a 1.2495 7.44
90a -4.9483 107a 1.2753 14

70 singlet∆E (eV): 5.61Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.1894 94a 0.1507 4.36
85a -6.1894 95a 0.4158 1.31
86a -6.1382 94a 0.1507 17.13
86a -6.1382 96a 0.4868 1.34
87a -5.9668 94a 0.1507 4.51
89a -5.6499 95a 0.4158 15.83
89a -5.6499 97a 0.5215 13.64
89a -5.6499 98a 0.6342 3.97
89a -5.6499 99a 0.6408 5.65
90a -4.9483 107a 1.2753 1.06

71 singlet∆E (eV): 5.62Osc. strength : 5.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 94a 0.1507 1.52
85a -6.1894 96a 0.4868 1.06
88a -5.8884 96a 0.4868 6.83
88a -5.8884 97a 0.5215 4.8
88a -5.8884 100a 0.8012 1.18
89a -5.6499 97a 0.5215 14.84
90a -4.9483 108a 1.3754 2.57
91a -4.9379 105a 1.1269 2.39
91a -4.9379 106a 1.2495 1.53
91a -4.9379 107a 1.2753 5.21

72 singlet∆E (eV): 5.63Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 5.12
83a -6.4394 95a 0.4158 1.42
85a -6.1894 96a 0.4868 2.03
86a -6.1382 94a 0.1507 1.63
86a -6.1382 96a 0.4868 1.8
87a -5.9668 94a 0.1507 1.94
87a -5.9668 95a 0.4158 3.83
87a -5.9668 96a 0.4868 3.03
87a -5.9668 97a 0.5215 2.82
87a -5.9668 99a 0.6408 2.61

73 singlet∆E (eV): 5.64Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 94a 0.1507 2.08
88a -5.8884 95a 0.4158 1.86
89a -5.6499 99a 0.6408 1.49
90a -4.9483 107a 1.2753 1.29
91a -4.9379 104a 1.0751 17.18
91a -4.9379 105a 1.1269 2.49
91a -4.9379 106a 1.2495 1.35
91a -4.9379 107a 1.2753 24.61
91a -4.9379 109a 1.4266 22.64
91a -4.9379 110a 1.6716 1.53

74 singlet∆E (eV): 5.66Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 94a 0.1507 1.1
86a -6.1382 94a 0.1507 2.84
87a -5.9668 94a 0.1507 2.3
88a -5.8884 95a 0.4158 23.7
88a -5.8884 99a 0.6408 1.67
88a -5.8884 102a 0.8729 1.83
89a -5.6499 98a 0.6342 19.54
89a -5.6499 99a 0.6408 17.21
91a -4.9379 107a 1.2753 1.58
91a -4.9379 109a 1.4266 1.61

75 singlet∆E (eV): 5.67Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 94a 0.1507 1.73
87a -5.9668 95a 0.4158 2.21
87a -5.9668 98a 0.6342 1.17
87a -5.9668 99a 0.6408 1.06
88a -5.8884 94a 0.1507 2.37
88a -5.8884 95a 0.4158 24.39
88a -5.8884 96a 0.4868 6.01
88a -5.8884 103a 0.9514 1.02
89a -5.6499 98a 0.6342 13.09
89a -5.6499 99a 0.6408 8.46

76 singlet∆E (eV): 5.67Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.9668 96a 0.4868 2.14
88a -5.8884 95a 0.4158 4.5
88a -5.8884 96a 0.4868 4.82
89a -5.6499 98a 0.6342 3.8
89a -5.6499 99a 0.6408 2.38
90a -4.9483 104a 1.0751 1.06
90a -4.9483 106a 1.2495 3.38
90a -4.9483 108a 1.3754 36.99
90a -4.9483 110a 1.6716 2.56
90a -4.9483 111a 1.7401 2.48

77 singlet∆E (eV): 5.69Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 96a 0.4868 2.24
83a -6.4394 99a 0.6408 1.12
84a -6.4008 94a 0.1507 6.7
84a -6.4008 96a 0.4868 1.12
84a -6.4008 97a 0.5215 1.82
84a -6.4008 100a 0.8012 1.08
85a -6.1894 94a 0.1507 1.2
86a -6.1382 96a 0.4868 3.44
87a -5.9668 96a 0.4868 2.84
87a -5.9668 98a 0.6342 1.02

78 singlet∆E (eV): 5.70Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 5.87
83a -6.4394 95a 0.4158 1.6
84a -6.4008 94a 0.1507 1.35
85a -6.1894 94a 0.1507 2.12
85a -6.1894 95a 0.4158 1.89
86a -6.1382 96a 0.4868 1.42
87a -5.9668 95a 0.4158 3.18
87a -5.9668 97a 0.5215 4.05
88a -5.8884 96a 0.4868 3.45
88a -5.8884 97a 0.5215 7.93

79 singlet∆E (eV): 5.71Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 96a 0.4868 1.28
84a -6.4008 94a 0.1507 1.92
85a -6.1894 94a 0.1507 5.55
85a -6.1894 96a 0.4868 1.44
85a -6.1894 97a 0.5215 1.08
86a -6.1382 102a 0.8729 1.83
87a -5.9668 95a 0.4158 1.33
87a -5.9668 96a 0.4868 4.16
87a -5.9668 97a 0.5215 6.26
87a -5.9668 98a 0.6342 2.26

80 singlet∆E (eV): 5.72Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 94a 0.1507 3.67
86a -6.1382 96a 0.4868 2.66
87a -5.9668 96a 0.4868 27.95
88a -5.8884 95a 0.4158 1.45
88a -5.8884 97a 0.5215 1.98
88a -5.8884 98a 0.6342 6.95
88a -5.8884 100a 0.8012 2.52
89a -5.6499 100a 0.8012 13.94
89a -5.6499 102a 0.8729 9.52
90a -4.9483 108a 1.3754 1.5

81 singlet∆E (eV): 5.73Osc. strength : 5.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 12.29
83a -6.4394 95a 0.4158 2.74
85a -6.1894 94a 0.1507 4.66
85a -6.1894 95a 0.4158 1.55
86a -6.1382 94a 0.1507 1.47
86a -6.1382 96a 0.4868 2.43
87a -5.9668 95a 0.4158 22.98
88a -5.8884 98a 0.6342 1.47
89a -5.6499 97a 0.5215 2.87
89a -5.6499 98a 0.6342 1.59

82 singlet∆E (eV): 5.75Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 1.76
84a -6.4008 94a 0.1507 1.98
86a -6.1382 94a 0.1507 1.43
86a -6.1382 96a 0.4868 3.44
87a -5.9668 97a 0.5215 1.58
88a -5.8884 98a 0.6342 1.6
88a -5.8884 99a 0.6408 4.11
89a -5.6499 100a 0.8012 3.36
90a -4.9483 105a 1.1269 1.18
90a -4.9483 107a 1.2753 2.13

83 singlet∆E (eV): 5.75Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 95a 0.4158 1
84a -6.4008 94a 0.1507 21.14
84a -6.4008 95a 0.4158 1.72
84a -6.4008 97a 0.5215 1.37
85a -6.1894 95a 0.4158 2.85
86a -6.1382 95a 0.4158 1.06
86a -6.1382 96a 0.4868 2.8
87a -5.9668 95a 0.4158 7.52
87a -5.9668 96a 0.4868 6.91
87a -5.9668 98a 0.6342 2.02

84 singlet∆E (eV): 5.77Osc. strength : 7.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 5.13
83a -6.4394 95a 0.4158 1.54
86a -6.1382 95a 0.4158 3.71
87a -5.9668 95a 0.4158 6.57
87a -5.9668 98a 0.6342 4.98
87a -5.9668 99a 0.6408 3.35
88a -5.8884 98a 0.6342 2.05
88a -5.8884 99a 0.6408 11.69
88a -5.8884 100a 0.8012 3.21
88a -5.8884 102a 0.8729 7.87

85 singlet∆E (eV): 5.78Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 2.81
84a -6.4008 94a 0.1507 5.35
84a -6.4008 95a 0.4158 1.65
86a -6.1382 95a 0.4158 5.6
86a -6.1382 96a 0.4868 8.73
86a -6.1382 97a 0.5215 1.09
87a -5.9668 95a 0.4158 4.75
87a -5.9668 96a 0.4868 1.85
88a -5.8884 99a 0.6408 1.27
88a -5.8884 102a 0.8729 1.14

86 singlet∆E (eV): 5.78Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 94a 0.1507 3.97
86a -6.1382 96a 0.4868 3.16
89a -5.6499 103a 0.9514 1.24
91a -4.9379 101a 0.8446 2.68
91a -4.9379 103a 0.9514 3.57
91a -4.9379 104a 1.0751 1.81
91a -4.9379 105a 1.1269 2.05
91a -4.9379 106a 1.2495 11.96
91a -4.9379 107a 1.2753 12.77
91a -4.9379 108a 1.3754 11.54

87 singlet∆E (eV): 5.79Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 4.63
83a -6.4394 95a 0.4158 1.57
84a -6.4008 94a 0.1507 2.22
85a -6.1894 96a 0.4868 2.04
86a -6.1382 95a 0.4158 1.31
86a -6.1382 96a 0.4868 10.89
86a -6.1382 97a 0.5215 2.36
87a -5.9668 95a 0.4158 1.2
88a -5.8884 99a 0.6408 1.33
89a -5.6499 99a 0.6408 1.16

88 singlet∆E (eV): 5.80Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 94a 0.1507 1.4
83a -6.4394 100a 0.8012 1.17
84a -6.4008 94a 0.1507 3.77
85a -6.1894 102a 0.8729 1.28
87a -5.9668 97a 0.5215 7.63
87a -5.9668 98a 0.6342 5.46
87a -5.9668 100a 0.8012 1.57
88a -5.8884 96a 0.4868 2.55
88a -5.8884 97a 0.5215 3.43
88a -5.8884 98a 0.6342 19.57

89 singlet∆E (eV): 5.82Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 2.4
85a -6.1894 94a 0.1507 1.34
86a -6.1382 95a 0.4158 2.92
86a -6.1382 96a 0.4868 6.4
87a -5.9668 97a 0.5215 4.06
87a -5.9668 98a 0.6342 1.32
87a -5.9668 100a 0.8012 3.27
87a -5.9668 102a 0.8729 1.38
88a -5.8884 98a 0.6342 12.87
88a -5.8884 99a 0.6408 1.99

90 singlet∆E (eV): 5.82Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 1.09
84a -6.4008 94a 0.1507 1.7
86a -6.1382 96a 0.4868 6.54
86a -6.1382 97a 0.5215 2.02
86a -6.1382 98a 0.6342 1.28
86a -6.1382 99a 0.6408 1.92
87a -5.9668 97a 0.5215 8.96
87a -5.9668 98a 0.6342 1.1
87a -5.9668 100a 0.8012 3.52
88a -5.8884 96a 0.4868 2.72

91 singlet∆E (eV): 5.83Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 96a 0.4868 4.45
86a -6.1382 98a 0.6342 3.92
86a -6.1382 99a 0.6408 2.27
88a -5.8884 96a 0.4868 1.51
88a -5.8884 97a 0.5215 1.18
88a -5.8884 99a 0.6408 9.59
88a -5.8884 102a 0.8729 1.05
89a -5.6499 101a 0.8446 1.63
89a -5.6499 103a 0.9514 1.14
90a -4.9483 105a 1.1269 6.56

92 singlet∆E (eV): 5.83Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 6.25
83a -6.4394 106a 1.2495 1.05
86a -6.1382 96a 0.4868 2.41
86a -6.1382 97a 0.5215 3.12
86a -6.1382 99a 0.6408 1.3
87a -5.9668 98a 0.6342 1.37
87a -5.9668 99a 0.6408 1.87
88a -5.8884 97a 0.5215 3.99
88a -5.8884 99a 0.6408 3.42
88a -5.8884 100a 0.8012 4.13

93 singlet∆E (eV): 5.84Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 96a 0.4868 1.21
86a -6.1382 98a 0.6342 4.79
87a -5.9668 95a 0.4158 2.26
87a -5.9668 97a 0.5215 6.82
87a -5.9668 98a 0.6342 3.16
88a -5.8884 98a 0.6342 6.51
88a -5.8884 99a 0.6408 2.5
88a -5.8884 102a 0.8729 1.9
88a -5.8884 104a 1.0751 1.79
89a -5.6499 101a 0.8446 8.34

94 singlet∆E (eV): 5.86Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 2.51
84a -6.4008 94a 0.1507 1.03
85a -6.1894 96a 0.4868 3.23
86a -6.1382 95a 0.4158 1.05
86a -6.1382 99a 0.6408 2.48
87a -5.9668 95a 0.4158 3.15
87a -5.9668 99a 0.6408 1.61
87a -5.9668 100a 0.8012 1.61
88a -5.8884 100a 0.8012 2.64
89a -5.6499 101a 0.8446 2.2

95 singlet∆E (eV): 5.86Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 102a 0.8729 1.12
85a -6.1894 98a 0.6342 1.09
85a -6.1894 100a 0.8012 1.68
86a -6.1382 99a 0.6408 2.28
87a -5.9668 96a 0.4868 2.58
87a -5.9668 97a 0.5215 12.91
87a -5.9668 98a 0.6342 5.18
87a -5.9668 99a 0.6408 8.43
87a -5.9668 100a 0.8012 3.96
88a -5.8884 95a 0.4158 1.2

96 singlet∆E (eV): 5.88Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 2.22
84a -6.4008 102a 0.8729 1.56
86a -6.1382 95a 0.4158 6.02
87a -5.9668 96a 0.4868 2.44
87a -5.9668 97a 0.5215 1.82
87a -5.9668 99a 0.6408 32.02
88a -5.8884 97a 0.5215 1.92
88a -5.8884 98a 0.6342 3.91
88a -5.8884 100a 0.8012 6.29
88a -5.8884 102a 0.8729 1.8

97 singlet∆E (eV): 5.88Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 100a 0.8012 8.08
83a -6.4394 102a 0.8729 8.58
83a -6.4394 103a 0.9514 3.94
83a -6.4394 104a 1.0751 2.14
83a -6.4394 105a 1.1269 1.59
83a -6.4394 106a 1.2495 6.98
83a -6.4394 107a 1.2753 1.09
84a -6.4008 100a 0.8012 2.33
84a -6.4008 102a 0.8729 5.62
85a -6.1894 100a 0.8012 4.41

98 singlet∆E (eV): 5.90Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 2.68
84a -6.4008 94a 0.1507 4.38
84a -6.4008 95a 0.4158 1.61
84a -6.4008 100a 0.8012 1.39
84a -6.4008 102a 0.8729 1.85
85a -6.1894 94a 0.1507 1.92
85a -6.1894 95a 0.4158 3.94
85a -6.1894 96a 0.4868 1.86
86a -6.1382 102a 0.8729 1.14
87a -5.9668 95a 0.4158 4.97

99 singlet∆E (eV): 5.90Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 1.21
83a -6.4394 94a 0.1507 7.17
83a -6.4394 95a 0.4158 1.53
83a -6.4394 100a 0.8012 1.15
83a -6.4394 102a 0.8729 2.53
83a -6.4394 106a 1.2495 1.13
84a -6.4008 105a 1.1269 1.04
84a -6.4008 106a 1.2495 1.59
85a -6.1894 94a 0.1507 1.28
85a -6.1894 100a 0.8012 1.33

100 singlet∆E (eV): 5.91Osc. strength : 6.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 97a 0.5215 1.46
84a -6.4008 100a 0.8012 3.45
84a -6.4008 102a 0.8729 12.71
84a -6.4008 105a 1.1269 4.08
84a -6.4008 106a 1.2495 4.98
84a -6.4008 107a 1.2753 1.78
85a -6.1894 98a 0.6342 1.8
85a -6.1894 100a 0.8012 1.26
85a -6.1894 102a 0.8729 2.83
85a -6.1894 106a 1.2495 1.03

101 singlet∆E (eV): 5.93Osc. strength : 5.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 1.54
83a -6.4394 94a 0.1507 1.04
84a -6.4008 102a 0.8729 2.15
85a -6.1894 96a 0.4868 5.23
86a -6.1382 95a 0.4158 1.73
86a -6.1382 96a 0.4868 2.02
86a -6.1382 97a 0.5215 6.69
86a -6.1382 98a 0.6342 3.35
86a -6.1382 99a 0.6408 1.92
87a -5.9668 95a 0.4158 1.55

102 singlet∆E (eV): 5.94Osc. strength : 9.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 1.31
85a -6.1894 102a 0.8729 1.07
86a -6.1382 95a 0.4158 3.37
86a -6.1382 96a 0.4868 1.06
87a -5.9668 97a 0.5215 1.86
87a -5.9668 99a 0.6408 3.58
87a -5.9668 100a 0.8012 10.51
87a -5.9668 102a 0.8729 4.89
88a -5.8884 100a 0.8012 6.51
88a -5.8884 102a 0.8729 3.28

103 singlet∆E (eV): 5.97Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 1.04
85a -6.1894 94a 0.1507 1.2
85a -6.1894 95a 0.4158 16.11
85a -6.1894 98a 0.6342 2.25
86a -6.1382 95a 0.4158 2.71
86a -6.1382 96a 0.4868 2.1
86a -6.1382 97a 0.5215 1.6
87a -5.9668 98a 0.6342 1.22
87a -5.9668 101a 0.8446 1.39
90a -4.9483 104a 1.0751 1.45

104 singlet∆E (eV): 5.97Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 1.1
85a -6.1894 94a 0.1507 2.2
86a -6.1382 95a 0.4158 17.88
86a -6.1382 97a 0.5215 5.02
86a -6.1382 98a 0.6342 1.14
86a -6.1382 99a 0.6408 2.8
87a -5.9668 98a 0.6342 2.54
87a -5.9668 102a 0.8729 2.86
89a -5.6499 101a 0.8446 13.76
89a -5.6499 103a 0.9514 5.06

105 singlet∆E (eV): 5.97Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 102a 0.8729 1.24
85a -6.1894 98a 0.6342 1.34
86a -6.1382 95a 0.4158 5.39
86a -6.1382 96a 0.4868 1.68
86a -6.1382 97a 0.5215 3.19
86a -6.1382 98a 0.6342 1.9
87a -5.9668 98a 0.6342 1.47
87a -5.9668 99a 0.6408 4.5
88a -5.8884 105a 1.1269 2.85
89a -5.6499 101a 0.8446 3.6

106 singlet∆E (eV): 5.98Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 94a 0.1507 2.1
83a -6.4394 95a 0.4158 2.14
84a -6.4008 94a 0.1507 2.95
85a -6.1894 95a 0.4158 33.14
86a -6.1382 94a 0.1507 1.85
86a -6.1382 95a 0.4158 2.6
86a -6.1382 98a 0.6342 2.28
87a -5.9668 97a 0.5215 1.45
87a -5.9668 98a 0.6342 2.66
87a -5.9668 99a 0.6408 1.36

107 singlet∆E (eV): 5.99Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 97a 0.5215 2.31
87a -5.9668 100a 0.8012 2.6
87a -5.9668 102a 0.8729 7.71
88a -5.8884 100a 0.8012 1.52
90a -4.9483 110a 1.6716 2.15
91a -4.9379 104a 1.0751 1.26
91a -4.9379 105a 1.1269 1.62
91a -4.9379 107a 1.2753 4.93
91a -4.9379 108a 1.3754 2.8
91a -4.9379 110a 1.6716 4.3

108 singlet∆E (eV): 6.00Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 106a 1.2495 1.38
82a -6.7042 96a 0.4868 1.02
82a -6.7042 102a 0.8729 3.43
82a -6.7042 103a 0.9514 1.14
84a -6.4008 100a 0.8012 1
84a -6.4008 102a 0.8729 2.57
85a -6.1894 95a 0.4158 1.02
85a -6.1894 96a 0.4868 4.76
85a -6.1894 98a 0.6342 4
86a -6.1382 98a 0.6342 7.37

109 singlet∆E (eV): 6.01Osc. strength : 5.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.4008 100a 0.8012 1.2
85a -6.1894 94a 0.1507 1.72
85a -6.1894 95a 0.4158 1.6
85a -6.1894 96a 0.4868 30.86
85a -6.1894 98a 0.6342 4.85
85a -6.1894 99a 0.6408 1.28
86a -6.1382 97a 0.5215 3.55
87a -5.9668 99a 0.6408 1.48
87a -5.9668 100a 0.8012 6.12
87a -5.9668 102a 0.8729 2.72

110 singlet∆E (eV): 6.02Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 94a 0.1507 1.96
85a -6.1894 95a 0.4158 1.29
85a -6.1894 102a 0.8729 1.09
86a -6.1382 97a 0.5215 5.49
86a -6.1382 99a 0.6408 6.21
86a -6.1382 102a 0.8729 1.43
87a -5.9668 102a 0.8729 1.15
89a -5.6499 102a 0.8729 1.82
89a -5.6499 103a 0.9514 1.3
89a -5.6499 105a 1.1269 2.06

111 singlet∆E (eV): 6.02Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 1.07
81a -6.8273 106a 1.2495 1.25
82a -6.7042 94a 0.1507 1.16
82a -6.7042 100a 0.8012 1.18
82a -6.7042 102a 0.8729 2.77
85a -6.1894 96a 0.4868 2.79
85a -6.1894 97a 0.5215 4.28
85a -6.1894 99a 0.6408 4.85
85a -6.1894 100a 0.8012 1.47
86a -6.1382 97a 0.5215 1.44

112 singlet∆E (eV): 6.03Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 106a 1.2495 1.45
82a -6.7042 100a 0.8012 1.78
82a -6.7042 102a 0.8729 3.41
85a -6.1894 97a 0.5215 1.33
86a -6.1382 97a 0.5215 2.2
86a -6.1382 98a 0.6342 11.15
87a -5.9668 97a 0.5215 1.23
87a -5.9668 99a 0.6408 1.29
88a -5.8884 98a 0.6342 1.28
88a -5.8884 99a 0.6408 1.42

113 singlet∆E (eV): 6.04Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.1894 96a 0.4868 1.62
85a -6.1894 97a 0.5215 1.73
85a -6.1894 99a 0.6408 2.32
86a -6.1382 95a 0.4158 1.26
86a -6.1382 97a 0.5215 4.01
86a -6.1382 98a 0.6342 9.57
86a -6.1382 99a 0.6408 3.09
87a -5.9668 98a 0.6342 1.25
88a -5.8884 101a 0.8446 2.28
89a -5.6499 101a 0.8446 3.17

114 singlet∆E (eV): 6.05Osc. strength : 8.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 102a 0.8729 1.29
85a -6.1894 94a 0.1507 3.21
85a -6.1894 95a 0.4158 1.27
85a -6.1894 97a 0.5215 23.32
85a -6.1894 98a 0.6342 11.32
85a -6.1894 99a 0.6408 2.39
85a -6.1894 104a 1.0751 1.52
86a -6.1382 96a 0.4868 1.21
86a -6.1382 97a 0.5215 1.49
86a -6.1382 98a 0.6342 2.9

115 singlet∆E (eV): 6.05Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 94a 0.1507 5.59
85a -6.1894 98a 0.6342 2.02
86a -6.1382 95a 0.4158 1.54
86a -6.1382 97a 0.5215 6.76
86a -6.1382 98a 0.6342 3.7
86a -6.1382 99a 0.6408 4.94
86a -6.1382 100a 0.8012 2.67
86a -6.1382 101a 0.8446 3.23
89a -5.6499 101a 0.8446 1.12
89a -5.6499 102a 0.8729 2.98

116 singlet∆E (eV): 6.06Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 94a 0.1507 2.66
85a -6.1894 98a 0.6342 1.57
85a -6.1894 99a 0.6408 2.75
86a -6.1382 97a 0.5215 1.13
88a -5.8884 101a 0.8446 1.9
88a -5.8884 103a 0.9514 1.08
89a -5.6499 107a 1.2753 1.57
90a -4.9483 107a 1.2753 1.06
90a -4.9483 108a 1.3754 1.26
90a -4.9483 109a 1.4266 4.4

117 singlet∆E (eV): 6.07Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 94a 0.1507 9.2
84a -6.4008 95a 0.4158 1.99
85a -6.1894 95a 0.4158 1.06
85a -6.1894 98a 0.6342 1.17
86a -6.1382 95a 0.4158 1.13
86a -6.1382 99a 0.6408 14.79
86a -6.1382 100a 0.8012 3.69
88a -5.8884 99a 0.6408 1.52
88a -5.8884 102a 0.8729 1.87
89a -5.6499 103a 0.9514 2.92

118 singlet∆E (eV): 6.08Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 94a 0.1507 36.81
83a -6.4394 94a 0.1507 1.15
84a -6.4008 95a 0.4158 3.38
85a -6.1894 95a 0.4158 1.05
85a -6.1894 97a 0.5215 1.96
85a -6.1894 99a 0.6408 5.73
87a -5.9668 102a 0.8729 1.21
88a -5.8884 98a 0.6342 1.04
90a -4.9483 108a 1.3754 1.6
90a -4.9483 109a 1.4266 2.5

119 singlet∆E (eV): 6.08Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.1894 96a 0.4868 1.67
85a -6.1894 99a 0.6408 10.93
86a -6.1382 96a 0.4868 1.92
86a -6.1382 97a 0.5215 4.38
86a -6.1382 98a 0.6342 4.52
86a -6.1382 99a 0.6408 8.59
87a -5.9668 102a 0.8729 2.27
87a -5.9668 103a 0.9514 1.53
88a -5.8884 101a 0.8446 1.53
89a -5.6499 102a 0.8729 2.47

120 singlet∆E (eV): 6.10Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.1894 99a 0.6408 2.21
86a -6.1382 97a 0.5215 2.73
86a -6.1382 99a 0.6408 2.6
89a -5.6499 104a 1.0751 7.37
89a -5.6499 108a 1.3754 2.02
90a -4.9483 108a 1.3754 2.44
90a -4.9483 110a 1.6716 6.26
90a -4.9483 111a 1.7401 5.18
90a -4.9483 112a 1.8184 5.02
91a -4.9379 111a 1.7401 2.51

121 singlet∆E (eV): 6.11Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 2.99
82a -6.7042 96a 0.4868 1.64
83a -6.4394 95a 0.4158 2.05
83a -6.4394 96a 0.4868 1.28
85a -6.1894 99a 0.6408 8.01
86a -6.1382 99a 0.6408 1.89
86a -6.1382 100a 0.8012 4.16
87a -5.9668 100a 0.8012 5.52
87a -5.9668 101a 0.8446 5.41
87a -5.9668 102a 0.8729 4

122 singlet∆E (eV): 6.13Osc. strength : 6.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 5.6
84a -6.4008 94a 0.1507 1.39
84a -6.4008 95a 0.4158 3.37
85a -6.1894 96a 0.4868 1.1
85a -6.1894 97a 0.5215 14.16
85a -6.1894 98a 0.6342 2.35
85a -6.1894 99a 0.6408 3.86
85a -6.1894 100a 0.8012 1.44
86a -6.1382 97a 0.5215 3
86a -6.1382 99a 0.6408 5.55

123 singlet∆E (eV): 6.14Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 1.44
84a -6.4008 95a 0.4158 1.72
85a -6.1894 97a 0.5215 4.46
85a -6.1894 98a 0.6342 4.52
85a -6.1894 99a 0.6408 2.6
86a -6.1382 102a 0.8729 1.05
88a -5.8884 101a 0.8446 2
88a -5.8884 102a 0.8729 4
88a -5.8884 103a 0.9514 2.07
89a -5.6499 104a 1.0751 5.44

124 singlet∆E (eV): 6.14Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 94a 0.1507 1.25
83a -6.4394 96a 0.4868 1.38
85a -6.1894 97a 0.5215 1.19
85a -6.1894 100a 0.8012 1.64
85a -6.1894 102a 0.8729 1.79
86a -6.1382 98a 0.6342 2.27
86a -6.1382 100a 0.8012 3.74
87a -5.9668 100a 0.8012 4.89
87a -5.9668 101a 0.8446 1.34
87a -5.9668 103a 0.9514 2.84

125 singlet∆E (eV): 6.15Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 7.16
82a -6.7042 98a 0.6342 1.05
84a -6.4008 95a 0.4158 3.07
85a -6.1894 96a 0.4868 1.66
85a -6.1894 97a 0.5215 9.09
85a -6.1894 98a 0.6342 6.99
85a -6.1894 99a 0.6408 7.1
85a -6.1894 102a 0.8729 3.91
85a -6.1894 105a 1.1269 1.24
86a -6.1382 99a 0.6408 1.59

126 singlet∆E (eV): 6.16Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 11.76
82a -6.7042 98a 0.6342 2.22
83a -6.4394 95a 0.4158 2.8
84a -6.4008 94a 0.1507 2.71
84a -6.4008 95a 0.4158 2.86
85a -6.1894 95a 0.4158 1.35
85a -6.1894 99a 0.6408 1.49
86a -6.1382 95a 0.4158 1.22
86a -6.1382 98a 0.6342 5.9
86a -6.1382 99a 0.6408 1.05

127 singlet∆E (eV): 6.16Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 97a 0.5215 3.59
86a -6.1382 100a 0.8012 3.08
87a -5.9668 100a 0.8012 2.46
88a -5.8884 102a 0.8729 1.15
89a -5.6499 106a 1.2495 6.68
90a -4.9483 107a 1.2753 1.04
90a -4.9483 111a 1.7401 6.63
90a -4.9483 112a 1.8184 3.11
90a -4.9483 115a 2.1095 1.01
90a -4.9483 116a 2.2165 1.56

128 singlet∆E (eV): 6.17Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 2.57
82a -6.7042 96a 0.4868 3.21
83a -6.4394 96a 0.4868 1.98
83a -6.4394 98a 0.6342 1.3
84a -6.4008 97a 0.5215 1.27
85a -6.1894 97a 0.5215 1.07
85a -6.1894 99a 0.6408 2.27
85a -6.1894 100a 0.8012 1.08
85a -6.1894 102a 0.8729 1.1
86a -6.1382 97a 0.5215 9.09

129 singlet∆E (eV): 6.17Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.1894 98a 0.6342 2.57
85a -6.1894 99a 0.6408 1.19
86a -6.1382 98a 0.6342 5.73
86a -6.1382 102a 0.8729 2.15
88a -5.8884 105a 1.1269 1.77
89a -5.6499 104a 1.0751 10.04
89a -5.6499 106a 1.2495 2.47
90a -4.9483 111a 1.7401 6.1
90a -4.9483 112a 1.8184 7.6
91a -4.9379 107a 1.2753 1.1

130 singlet∆E (eV): 6.18Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 1.1
83a -6.4394 95a 0.4158 1.44
83a -6.4394 97a 0.5215 1.84
83a -6.4394 98a 0.6342 1.12
85a -6.1894 99a 0.6408 1.99
85a -6.1894 100a 0.8012 1.48
85a -6.1894 102a 0.8729 2.52
87a -5.9668 100a 0.8012 4.07
87a -5.9668 102a 0.8729 4.08
87a -5.9668 105a 1.1269 1.08

131 singlet∆E (eV): 6.19Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 15.98
82a -6.7042 95a 0.4158 2.74
83a -6.4394 96a 0.4868 4.8
83a -6.4394 97a 0.5215 1.39
83a -6.4394 98a 0.6342 2.46
84a -6.4008 96a 0.4868 1.12
84a -6.4008 98a 0.6342 1.65
85a -6.1894 95a 0.4158 2.59
85a -6.1894 98a 0.6342 2.03
85a -6.1894 99a 0.6408 2.65

132 singlet∆E (eV): 6.20Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 2.95
82a -6.7042 99a 0.6408 1.31
83a -6.4394 94a 0.1507 5.52
83a -6.4394 95a 0.4158 18.49
83a -6.4394 98a 0.6342 1.25
83a -6.4394 101a 0.8446 1.18
84a -6.4008 94a 0.1507 1.13
84a -6.4008 96a 0.4868 2
87a -5.9668 100a 0.8012 2.47
87a -5.9668 101a 0.8446 12.04

133 singlet∆E (eV): 6.21Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 6.49
82a -6.7042 99a 0.6408 1.32
83a -6.4394 95a 0.4158 1.01
84a -6.4008 95a 0.4158 4.49
84a -6.4008 96a 0.4868 1.91
85a -6.1894 96a 0.4868 2.31
85a -6.1894 97a 0.5215 1.42
85a -6.1894 98a 0.6342 10.5
85a -6.1894 99a 0.6408 1.58
85a -6.1894 100a 0.8012 2.62

134 singlet∆E (eV): 6.21Osc. strength : 5.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 94a 0.1507 3.48
83a -6.4394 94a 0.1507 3.84
83a -6.4394 95a 0.4158 6.91
83a -6.4394 96a 0.4868 1.95
83a -6.4394 97a 0.5215 1.03
84a -6.4008 94a 0.1507 1.31
84a -6.4008 95a 0.4158 9.87
84a -6.4008 97a 0.5215 2.12
85a -6.1894 98a 0.6342 1.88
85a -6.1894 100a 0.8012 1.46

135 singlet∆E (eV): 6.22Osc. strength : 7.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 2.52
81a -6.8273 96a 0.4868 1.78
81a -6.8273 99a 0.6408 1.41
82a -6.7042 94a 0.1507 6.68
82a -6.7042 99a 0.6408 1.01
84a -6.4008 94a 0.1507 1.61
84a -6.4008 95a 0.4158 11.57
84a -6.4008 99a 0.6408 1.04
86a -6.1382 102a 0.8729 2.65
87a -5.9668 101a 0.8446 3.12

136 singlet∆E (eV): 6.24Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1382 100a 0.8012 2.23
87a -5.9668 101a 0.8446 1.14
88a -5.8884 103a 0.9514 4.04
88a -5.8884 104a 1.0751 2.74
89a -5.6499 104a 1.0751 2.29
89a -5.6499 105a 1.1269 1.2
89a -5.6499 106a 1.2495 1.97
89a -5.6499 107a 1.2753 1.15
89a -5.6499 109a 1.4266 1.9
91a -4.9379 108a 1.3754 2.92

137 singlet∆E (eV): 6.24Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 1.08
82a -6.7042 96a 0.4868 1.17
84a -6.4008 95a 0.4158 3.04
84a -6.4008 99a 0.6408 1.22
86a -6.1382 98a 0.6342 1.82
86a -6.1382 100a 0.8012 6.37
87a -5.9668 100a 0.8012 1.16
87a -5.9668 102a 0.8729 6.21
88a -5.8884 104a 1.0751 1.19
89a -5.6499 104a 1.0751 1.04

138 singlet∆E (eV): 6.24Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 4.29
83a -6.4394 95a 0.4158 5.04
86a -6.1382 101a 0.8446 1.5
87a -5.9668 100a 0.8012 1.43
87a -5.9668 101a 0.8446 14.61
87a -5.9668 102a 0.8729 2.56
87a -5.9668 103a 0.9514 3.06
88a -5.8884 103a 0.9514 8.57
88a -5.8884 104a 1.0751 2.33
89a -5.6499 105a 1.1269 1.7

139 singlet∆E (eV): 6.25Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 5.53
82a -6.7042 96a 0.4868 2.3
82a -6.7042 98a 0.6342 2.95
83a -6.4394 95a 0.4158 9.67
83a -6.4394 96a 0.4868 3.81
84a -6.4008 94a 0.1507 1.93
84a -6.4008 95a 0.4158 6.8
84a -6.4008 96a 0.4868 5.32
84a -6.4008 98a 0.6342 10.42
87a -5.9668 101a 0.8446 4.49

140 singlet∆E (eV): 6.26Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 3.46
84a -6.4008 95a 0.4158 1.97
85a -6.1894 99a 0.6408 1.58
86a -6.1382 100a 0.8012 1.21
86a -6.1382 102a 0.8729 5.09
86a -6.1382 106a 1.2495 1.2
87a -5.9668 101a 0.8446 4.65
87a -5.9668 102a 0.8729 1.44
88a -5.8884 101a 0.8446 1.2
88a -5.8884 103a 0.9514 4.32

141 singlet∆E (eV): 6.27Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 9.47
81a -6.8273 98a 0.6342 2.37
81a -6.8273 99a 0.6408 2.49
82a -6.7042 99a 0.6408 1.83
82a -6.7042 100a 0.8012 6.62
82a -6.7042 103a 0.9514 1.2
83a -6.4394 95a 0.4158 2.05
83a -6.4394 97a 0.5215 1.81
83a -6.4394 99a 0.6408 3.43
84a -6.4008 96a 0.4868 1.22

142 singlet∆E (eV): 6.27Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 2.39
82a -6.7042 96a 0.4868 4.98
83a -6.4394 96a 0.4868 3.63
84a -6.4008 95a 0.4158 1.42
84a -6.4008 96a 0.4868 3.55
84a -6.4008 97a 0.5215 2.42
84a -6.4008 99a 0.6408 8.16
84a -6.4008 100a 0.8012 1.93
85a -6.1894 98a 0.6342 1.87
85a -6.1894 99a 0.6408 2.52

143 singlet∆E (eV): 6.29Osc. strength : 3.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 1.37
81a -6.8273 96a 0.4868 3.54
82a -6.7042 96a 0.4868 2.18
82a -6.7042 100a 0.8012 2.24
83a -6.4394 95a 0.4158 5.14
84a -6.4008 95a 0.4158 2.1
84a -6.4008 96a 0.4868 7.89
84a -6.4008 99a 0.6408 4.99
84a -6.4008 100a 0.8012 1.27
85a -6.1894 97a 0.5215 1.34

144 singlet∆E (eV): 6.29Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 1.47
81a -6.8273 96a 0.4868 1.68
82a -6.7042 99a 0.6408 1.11
83a -6.4394 100a 0.8012 1.85
83a -6.4394 102a 0.8729 1.31
84a -6.4008 95a 0.4158 2.13
84a -6.4008 96a 0.4868 8.44
84a -6.4008 98a 0.6342 7.02
84a -6.4008 99a 0.6408 5.61
84a -6.4008 100a 0.8012 3.88

145 singlet∆E (eV): 6.30Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.8884 103a 0.9514 1.23
89a -5.6499 109a 1.4266 1.15
90a -4.9483 113a 1.9854 3.96
90a -4.9483 116a 2.2165 3.02
91a -4.9379 113a 1.9854 1.33
92a -4.9331 111a 1.7401 2.52
92a -4.9331 112a 1.8184 4.46
92a -4.9331 113a 1.9854 14.43
92a -4.9331 115a 2.1095 1.42
92a -4.9331 116a 2.2165 2.64

146 singlet∆E (eV): 6.31Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 102a 0.8729 1.23
86a -6.1382 100a 0.8012 1.25
86a -6.1382 103a 0.9514 1.07
87a -5.9668 102a 0.8729 1.79
89a -5.6499 107a 1.2753 3.86
90a -4.9483 108a 1.3754 1.9
90a -4.9483 110a 1.6716 1.47
90a -4.9483 111a 1.7401 4.15
90a -4.9483 113a 1.9854 24.25
90a -4.9483 114a 2.0378 5.85

147 singlet∆E (eV): 6.32Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 100a 0.8012 2.45
81a -6.8273 102a 0.8729 2.75
82a -6.7042 106a 1.2495 2.05
83a -6.4394 95a 0.4158 2.31
83a -6.4394 96a 0.4868 1.36
83a -6.4394 98a 0.6342 1.55
84a -6.4008 96a 0.4868 1.72
85a -6.1894 101a 0.8446 1.24
86a -6.1382 102a 0.8729 1.79
87a -5.9668 103a 0.9514 4.91

148 singlet∆E (eV): 6.32Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 1.46
81a -6.8273 100a 0.8012 3.23
81a -6.8273 102a 0.8729 3.76
82a -6.7042 96a 0.4868 2.36
82a -6.7042 105a 1.1269 1.19
82a -6.7042 106a 1.2495 2.46
83a -6.4394 97a 0.5215 1.25
83a -6.4394 99a 0.6408 1.97
84a -6.4008 95a 0.4158 1.16
84a -6.4008 96a 0.4868 3.44

149 singlet∆E (eV): 6.34Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 1.34
82a -6.7042 100a 0.8012 1.65
83a -6.4394 95a 0.4158 1.33
83a -6.4394 96a 0.4868 14.98
83a -6.4394 97a 0.5215 1.62
83a -6.4394 98a 0.6342 6.01
83a -6.4394 99a 0.6408 5.66
84a -6.4008 96a 0.4868 2.77
84a -6.4008 97a 0.5215 5.24
84a -6.4008 98a 0.6342 2

150 singlet∆E (eV): 6.34Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 95a 0.4158 1.64
82a -6.7042 96a 0.4868 1.76
83a -6.4394 95a 0.4158 1.23
83a -6.4394 96a 0.4868 15.48
83a -6.4394 98a 0.6342 3.15
83a -6.4394 99a 0.6408 12.24
83a -6.4394 100a 0.8012 1.52
84a -6.4008 96a 0.4868 1.36
84a -6.4008 97a 0.5215 9.5
85a -6.1894 100a 0.8012 2.04

151 singlet∆E (eV): 6.34Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 1.52
82a -6.7042 98a 0.6342 1.05
84a -6.4008 95a 0.4158 1.52
84a -6.4008 97a 0.5215 3.54
84a -6.4008 98a 0.6342 2.48
85a -6.1894 100a 0.8012 8.83
86a -6.1382 100a 0.8012 2.71
86a -6.1382 101a 0.8446 4.17
86a -6.1382 102a 0.8729 3.96
87a -5.9668 104a 1.0751 3.71

152 singlet∆E (eV): 6.35Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 1.28
83a -6.4394 97a 0.5215 2.3
84a -6.4008 99a 0.6408 1.11
85a -6.1894 100a 0.8012 7.01
85a -6.1894 101a 0.8446 1.19
85a -6.1894 103a 0.9514 5.3
86a -6.1382 98a 0.6342 1.19
86a -6.1382 100a 0.8012 1.9
86a -6.1382 101a 0.8446 28.12
86a -6.1382 102a 0.8729 3.76

153 singlet∆E (eV): 6.36Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 97a 0.5215 1.27
83a -6.4394 99a 0.6408 1.11
84a -6.4008 97a 0.5215 9.14
84a -6.4008 98a 0.6342 2.97
84a -6.4008 100a 0.8012 2.45
85a -6.1894 100a 0.8012 2.21
85a -6.1894 103a 0.9514 1.06
86a -6.1382 101a 0.8446 5.36
86a -6.1382 103a 0.9514 3.28
87a -5.9668 104a 1.0751 1.11

154 singlet∆E (eV): 6.37Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 97a 0.5215 19.66
83a -6.4394 98a 0.6342 1.08
83a -6.4394 99a 0.6408 1.17
83a -6.4394 101a 0.8446 1.07
83a -6.4394 102a 0.8729 1.26
84a -6.4008 98a 0.6342 6.14
84a -6.4008 99a 0.6408 6.12
86a -6.1382 101a 0.8446 7.09
87a -5.9668 103a 0.9514 1.1
87a -5.9668 104a 1.0751 1.14

155 singlet∆E (eV): 6.37Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 1.43
83a -6.4394 97a 0.5215 1.8
83a -6.4394 98a 0.6342 2.07
83a -6.4394 99a 0.6408 4.21
84a -6.4008 99a 0.6408 1.73
85a -6.1894 98a 0.6342 2.76
85a -6.1894 99a 0.6408 1.03
85a -6.1894 101a 0.8446 6.49
86a -6.1382 101a 0.8446 3.62
87a -5.9668 103a 0.9514 4.72

156 singlet∆E (eV): 6.38Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 100a 0.8012 1.97
83a -6.4394 97a 0.5215 4.9
83a -6.4394 98a 0.6342 6.02
84a -6.4008 95a 0.4158 1.37
84a -6.4008 97a 0.5215 1.68
84a -6.4008 99a 0.6408 3.43
85a -6.1894 102a 0.8729 2.52
87a -5.9668 104a 1.0751 2.82
87a -5.9668 105a 1.1269 4.24
87a -5.9668 106a 1.2495 2.78

157 singlet∆E (eV): 6.38Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 95a 0.4158 1.07
83a -6.4394 97a 0.5215 1.13
84a -6.4008 95a 0.4158 1.03
84a -6.4008 99a 0.6408 2.63
85a -6.1894 100a 0.8012 1.61
85a -6.1894 102a 0.8729 3.4
87a -5.9668 104a 1.0751 5.44
89a -5.6499 109a 1.4266 1.05
90a -4.9483 110a 1.6716 3.7
90a -4.9483 114a 2.0378 4.49

158 singlet∆E (eV): 6.39Osc. strength : 5.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 1.86
82a -6.7042 96a 0.4868 2.3
82a -6.7042 97a 0.5215 1.51
82a -6.7042 100a 0.8012 5.13
82a -6.7042 102a 0.8729 3.43
83a -6.4394 97a 0.5215 3.41
84a -6.4008 96a 0.4868 2.92
84a -6.4008 97a 0.5215 1
84a -6.4008 98a 0.6342 1.89
84a -6.4008 99a 0.6408 5.07

159 singlet∆E (eV): 6.40Osc. strength : 5.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 96a 0.4868 2.31
83a -6.4394 97a 0.5215 2.27
83a -6.4394 98a 0.6342 1.26
83a -6.4394 99a 0.6408 2.41
83a -6.4394 102a 0.8729 1.48
83a -6.4394 105a 1.1269 1.02
84a -6.4008 97a 0.5215 2
84a -6.4008 98a 0.6342 8.49
84a -6.4008 99a 0.6408 2.31
85a -6.1894 101a 0.8446 4.62

160 singlet∆E (eV): 6.41Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 2.43
81a -6.8273 96a 0.4868 1.86
82a -6.7042 98a 0.6342 1.22
82a -6.7042 99a 0.6408 2.35
82a -6.7042 102a 0.8729 1.15
84a -6.4008 97a 0.5215 2.39
84a -6.4008 99a 0.6408 4.99
84a -6.4008 100a 0.8012 2.79
85a -6.1894 98a 0.6342 1.07
85a -6.1894 99a 0.6408 2.45

161 singlet∆E (eV): 6.41Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 96a 0.4868 1.56
83a -6.4394 97a 0.5215 7.43
83a -6.4394 98a 0.6342 1.76
83a -6.4394 99a 0.6408 1.22
83a -6.4394 102a 0.8729 3.11
83a -6.4394 105a 1.1269 1.76
84a -6.4008 98a 0.6342 3.38
85a -6.1894 102a 0.8729 2.15
85a -6.1894 103a 0.9514 2.87
87a -5.9668 105a 1.1269 4.74

162 singlet∆E (eV): 6.41Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 97a 0.5215 5.95
83a -6.4394 98a 0.6342 2.23
85a -6.1894 101a 0.8446 6.3
85a -6.1894 102a 0.8729 1.2
86a -6.1382 103a 0.9514 2.95
86a -6.1382 105a 1.1269 1.71
87a -5.9668 106a 1.2495 1.06
89a -5.6499 108a 1.3754 3.34
89a -5.6499 109a 1.4266 1.78
90a -4.9483 110a 1.6716 1.85

163 singlet∆E (eV): 6.42Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 2.36
83a -6.4394 97a 0.5215 3.34
83a -6.4394 99a 0.6408 2.41
84a -6.4008 98a 0.6342 6.25
84a -6.4008 99a 0.6408 1.84
85a -6.1894 101a 0.8446 1.76
85a -6.1894 102a 0.8729 5.23
86a -6.1382 103a 0.9514 1.8
87a -5.9668 104a 1.0751 1.47
87a -5.9668 106a 1.2495 1.91

164 singlet∆E (eV): 6.43Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 97a 0.5215 1.08
83a -6.4394 98a 0.6342 3.83
84a -6.4008 98a 0.6342 1.19
85a -6.1894 103a 0.9514 1.67
86a -6.1382 100a 0.8012 1.76
86a -6.1382 103a 0.9514 2.73
87a -5.9668 104a 1.0751 2.1
87a -5.9668 105a 1.1269 7.46
87a -5.9668 106a 1.2495 2.35
88a -5.8884 105a 1.1269 1.09

165 singlet∆E (eV): 6.43Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 1.18
82a -6.7042 95a 0.4158 4.18
82a -6.7042 99a 0.6408 1.08
82a -6.7042 100a 0.8012 1.55
82a -6.7042 102a 0.8729 2.85
85a -6.1894 100a 0.8012 2.03
85a -6.1894 101a 0.8446 14.04
85a -6.1894 103a 0.9514 2.47
86a -6.1382 100a 0.8012 2.19
86a -6.1382 101a 0.8446 3.09

166 singlet∆E (eV): 6.44Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 1.11
82a -6.7042 98a 0.6342 1.5
83a -6.4394 98a 0.6342 4.77
83a -6.4394 99a 0.6408 2.88
84a -6.4008 98a 0.6342 2.77
84a -6.4008 99a 0.6408 1.8
86a -6.1382 103a 0.9514 1.24
87a -5.9668 104a 1.0751 14.67
87a -5.9668 105a 1.1269 8.53
88a -5.8884 104a 1.0751 2.64

167 singlet∆E (eV): 6.45Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 6.3
82a -6.7042 95a 0.4158 16.09
82a -6.7042 99a 0.6408 4.21
83a -6.4394 98a 0.6342 2.91
83a -6.4394 99a 0.6408 1.79
84a -6.4008 98a 0.6342 3.86
84a -6.4008 101a 0.8446 1.36
85a -6.1894 101a 0.8446 8.28
86a -6.1382 101a 0.8446 2.21
87a -5.9668 104a 1.0751 3.41

168 singlet∆E (eV): 6.46Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 99a 0.6408 1.29
82a -6.7042 96a 0.4868 2.58
83a -6.4394 98a 0.6342 7.16
83a -6.4394 99a 0.6408 8.53
85a -6.1894 102a 0.8729 3.22
86a -6.1382 101a 0.8446 1.29
87a -5.9668 104a 1.0751 1.85
87a -5.9668 105a 1.1269 1.23
87a -5.9668 108a 1.3754 1.4
88a -5.8884 104a 1.0751 1.25

169 singlet∆E (eV): 6.47Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 95a 0.4158 6.18
85a -6.1894 102a 0.8729 1.62
86a -6.1382 101a 0.8446 2.06
86a -6.1382 103a 0.9514 5.76
87a -5.9668 104a 1.0751 5.02
87a -5.9668 108a 1.3754 3.19
88a -5.8884 101a 0.8446 1.66
88a -5.8884 106a 1.2495 15.65
88a -5.8884 107a 1.2753 4.39
88a -5.8884 109a 1.4266 1.04

170 singlet∆E (eV): 6.47Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 95a 0.4158 5.88
85a -6.1894 102a 0.8729 1.83
86a -6.1382 104a 1.0751 2
86a -6.1382 105a 1.1269 1.06
87a -5.9668 105a 1.1269 2.01
87a -5.9668 107a 1.2753 1.19
88a -5.8884 106a 1.2495 2.35
89a -5.6499 108a 1.3754 7.28
89a -5.6499 109a 1.4266 11.64
90a -4.9483 113a 1.9854 1.35

171 singlet∆E (eV): 6.48Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 99a 0.6408 1.06
84a -6.4008 97a 0.5215 1.9
84a -6.4008 99a 0.6408 1.23
85a -6.1894 97a 0.5215 2.59
85a -6.1894 100a 0.8012 5.42
85a -6.1894 101a 0.8446 19.08
85a -6.1894 102a 0.8729 3.16
85a -6.1894 104a 1.0751 3
86a -6.1382 102a 0.8729 1.7
86a -6.1382 103a 0.9514 2.95

172 singlet∆E (eV): 6.48Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 95a 0.4158 9.25
83a -6.4394 98a 0.6342 2.16
83a -6.4394 100a 0.8012 1.31
85a -6.1894 101a 0.8446 1.66
85a -6.1894 102a 0.8729 1.55
87a -5.9668 104a 1.0751 1.55
87a -5.9668 105a 1.1269 10.03
87a -5.9668 106a 1.2495 16.19
87a -5.9668 107a 1.2753 1.13
88a -5.8884 104a 1.0751 1.87

173 singlet∆E (eV): 6.50Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 95a 0.4158 3.57
86a -6.1382 100a 0.8012 1.79
86a -6.1382 103a 0.9514 1.43
87a -5.9668 103a 0.9514 1.18
87a -5.9668 104a 1.0751 1.03
87a -5.9668 105a 1.1269 1.91
87a -5.9668 106a 1.2495 2.79
87a -5.9668 107a 1.2753 4.16
88a -5.8884 106a 1.2495 1.47
88a -5.8884 107a 1.2753 8.55

174 singlet∆E (eV): 6.50Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 1.68
82a -6.7042 95a 0.4158 7.44
83a -6.4394 98a 0.6342 3.2
83a -6.4394 99a 0.6408 1.64
84a -6.4008 99a 0.6408 2.25
85a -6.1894 100a 0.8012 2.13
85a -6.1894 101a 0.8446 1.16
85a -6.1894 102a 0.8729 7.49
85a -6.1894 103a 0.9514 2.09
85a -6.1894 105a 1.1269 1.36

175 singlet∆E (eV): 6.52Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 1.69
81a -6.8273 99a 0.6408 1.19
82a -6.7042 95a 0.4158 7.53
82a -6.7042 96a 0.4868 7.46
82a -6.7042 98a 0.6342 5
82a -6.7042 99a 0.6408 5.96
83a -6.4394 99a 0.6408 1.1
84a -6.4008 99a 0.6408 1.59
84a -6.4008 100a 0.8012 2.17
84a -6.4008 102a 0.8729 1.04

176 singlet∆E (eV): 6.52Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 95a 0.4158 6.16
83a -6.4394 101a 0.8446 1.04
85a -6.1894 102a 0.8729 2.62
85a -6.1894 103a 0.9514 3.37
85a -6.1894 105a 1.1269 1.87
87a -5.9668 106a 1.2495 1.48
88a -5.8884 105a 1.1269 1.91
88a -5.8884 106a 1.2495 1.65
88a -5.8884 107a 1.2753 19.38
88a -5.8884 108a 1.3754 1.51

177 singlet∆E (eV): 6.53Osc. strength : 8.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 99a 0.6408 1.09
82a -6.7042 98a 0.6342 3.9
82a -6.7042 100a 0.8012 1.22
83a -6.4394 97a 0.5215 1.4
84a -6.4008 99a 0.6408 1.23
84a -6.4008 100a 0.8012 2.11
84a -6.4008 101a 0.8446 1.86
85a -6.1894 102a 0.8729 3.47
85a -6.1894 103a 0.9514 5
86a -6.1382 101a 0.8446 1.42

178 singlet∆E (eV): 6.54Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 96a 0.4868 1.09
82a -6.7042 98a 0.6342 1.66
82a -6.7042 99a 0.6408 1.34
83a -6.4394 99a 0.6408 1.66
85a -6.1894 103a 0.9514 3.96
86a -6.1382 103a 0.9514 8.88
87a -5.9668 106a 1.2495 2.29
88a -5.8884 107a 1.2753 4.84
88a -5.8884 109a 1.4266 1.11
89a -5.6499 109a 1.4266 7.19

179 singlet∆E (eV): 6.55Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 99a 0.6408 4.54
84a -6.4008 98a 0.6342 2.03
84a -6.4008 100a 0.8012 1.66
84a -6.4008 101a 0.8446 3.49
84a -6.4008 103a 0.9514 2.03
85a -6.1894 105a 1.1269 1.87
85a -6.1894 106a 1.2495 3.27
86a -6.1382 101a 0.8446 1.13
86a -6.1382 102a 0.8729 1.18
86a -6.1382 103a 0.9514 5.18

180 singlet∆E (eV): 6.55Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 1.33
84a -6.4008 98a 0.6342 1.13
84a -6.4008 100a 0.8012 1.28
84a -6.4008 101a 0.8446 9.47
84a -6.4008 103a 0.9514 2.76
85a -6.1894 104a 1.0751 8.19
85a -6.1894 105a 1.1269 7.45
86a -6.1382 102a 0.8729 1.15
86a -6.1382 105a 1.1269 11.39
86a -6.1382 107a 1.2753 1.6

181 singlet∆E (eV): 6.55Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 7.22
82a -6.7042 97a 0.5215 1.05
83a -6.4394 100a 0.8012 2.92
84a -6.4008 96a 0.4868 1.46
84a -6.4008 99a 0.6408 6.91
84a -6.4008 100a 0.8012 1.74
84a -6.4008 101a 0.8446 1.09
84a -6.4008 102a 0.8729 2.53
85a -6.1894 103a 0.9514 6.43
85a -6.1894 104a 1.0751 3.59

182 singlet∆E (eV): 6.56Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 98a 0.6342 2.03
82a -6.7042 99a 0.6408 1.16
82a -6.7042 100a 0.8012 1.23
83a -6.4394 98a 0.6342 1.85
84a -6.4008 96a 0.4868 2.84
84a -6.4008 98a 0.6342 4.02
84a -6.4008 99a 0.6408 8.72
84a -6.4008 100a 0.8012 13.83
84a -6.4008 101a 0.8446 1.88
84a -6.4008 102a 0.8729 1.94

183 singlet∆E (eV): 6.56Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 2.34
83a -6.4394 98a 0.6342 1.3
86a -6.1382 104a 1.0751 3.81
86a -6.1382 105a 1.1269 1.13
87a -5.9668 104a 1.0751 1.45
87a -5.9668 105a 1.1269 4.28
87a -5.9668 107a 1.2753 23.27
87a -5.9668 109a 1.4266 1.42
88a -5.8884 105a 1.1269 1.54
88a -5.8884 107a 1.2753 2.12

184 singlet∆E (eV): 6.58Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.7042 99a 0.6408 1.92
86a -6.1382 104a 1.0751 1.05
87a -5.9668 107a 1.2753 4.33
87a -5.9668 108a 1.3754 2.45
89a -5.6499 110a 1.6716 2.61
90a -4.9483 113a 1.9854 1.04
90a -4.9483 114a 2.0378 1.49
90a -4.9483 115a 2.1095 4.97
90a -4.9483 116a 2.2165 3.52
90a -4.9483 117a 2.2860 9.35

185 singlet∆E (eV): 6.58Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 5.88
82a -6.7042 95a 0.4158 1.4
83a -6.4394 103a 0.9514 2.65
84a -6.4008 100a 0.8012 1.54
84a -6.4008 101a 0.8446 14.67
84a -6.4008 102a 0.8729 1.54
85a -6.1894 103a 0.9514 4.86
86a -6.1382 100a 0.8012 1.21
86a -6.1382 103a 0.9514 2.04
86a -6.1382 104a 1.0751 4.25

186 singlet∆E (eV): 6.58Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.4394 100a 0.8012 1.53
83a -6.4394 103a 0.9514 2.21
85a -6.1894 104a 1.0751 1.64
85a -6.1894 105a 1.1269 1.41
86a -6.1382 106a 1.2495 1.41
87a -5.9668 108a 1.3754 2.59
87a -5.9668 109a 1.4266 3.29
88a -5.8884 107a 1.2753 3.33
88a -5.8884 108a 1.3754 3.65
88a -5.8884 109a 1.4266 2.11

187 singlet∆E (eV): 6.59Osc. strength : 7.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 19.96
81a -6.8273 98a 0.6342 1.91
82a -6.7042 97a 0.5215 9.75
82a -6.7042 99a 0.6408 2.24
82a -6.7042 101a 0.8446 1.2
82a -6.7042 105a 1.1269 1.15
83a -6.4394 101a 0.8446 3.38
84a -6.4008 100a 0.8012 1.18
84a -6.4008 102a 0.8729 1.35
85a -6.1894 103a 0.9514 1.2

188 singlet∆E (eV): 6.60Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 6.19
82a -6.7042 95a 0.4158 1.54
83a -6.4394 98a 0.6342 1.82
83a -6.4394 100a 0.8012 1.62
83a -6.4394 101a 0.8446 2.15
84a -6.4008 100a 0.8012 1.4
85a -6.1894 105a 1.1269 6.71
86a -6.1382 102a 0.8729 1.15
86a -6.1382 104a 1.0751 14.32
86a -6.1382 106a 1.2495 17.2

189 singlet∆E (eV): 6.60Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.1894 105a 1.1269 1.31
91a -4.9379 113a 1.9854 13.62
91a -4.9379 114a 2.0378 3.33
91a -4.9379 115a 2.1095 22.26
91a -4.9379 116a 2.2165 10.1
91a -4.9379 117a 2.2860 18.84
91a -4.9379 119a 2.4708 7.72
91a -4.9379 125a 2.9868 1.61
92a -4.9331 115a 2.1095 1.01
92a -4.9331 116a 2.2165 1.04

190 singlet∆E (eV): 6.61Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 7.48
81a -6.8273 97a 0.5215 4.15
81a -6.8273 99a 0.6408 2.15
82a -6.7042 97a 0.5215 6.42
84a -6.4008 100a 0.8012 1.34
84a -6.4008 101a 0.8446 6.47
84a -6.4008 102a 0.8729 1.32
84a -6.4008 103a 0.9514 3.73
84a -6.4008 105a 1.1269 1.42
85a -6.1894 103a 0.9514 1.69

191 singlet∆E (eV): 6.62Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 1.95
81a -6.8273 97a 0.5215 1.31
82a -6.7042 98a 0.6342 5.76
82a -6.7042 99a 0.6408 2.54
83a -6.4394 100a 0.8012 3.01
83a -6.4394 101a 0.8446 13.17
83a -6.4394 103a 0.9514 1.42
83a -6.4394 107a 1.2753 1.33
84a -6.4008 101a 0.8446 1.73
85a -6.1894 103a 0.9514 1.59

192 singlet∆E (eV): 6.63Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 2.71
81a -6.8273 98a 0.6342 2.17
82a -6.7042 96a 0.4868 1.41
82a -6.7042 99a 0.6408 1.94
83a -6.4394 96a 0.4868 1.58
83a -6.4394 98a 0.6342 2.07
83a -6.4394 100a 0.8012 7.07
83a -6.4394 101a 0.8446 1.33
83a -6.4394 103a 0.9514 3.44
85a -6.1894 104a 1.0751 7.88

193 singlet∆E (eV): 6.63Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 1.43
82a -6.7042 97a 0.5215 9.19
82a -6.7042 100a 0.8012 1.26
83a -6.4394 101a 0.8446 3.62
85a -6.1894 105a 1.1269 3.55
86a -6.1382 106a 1.2495 2.03
91a -4.9379 115a 2.1095 17.52
91a -4.9379 116a 2.2165 23.11
91a -4.9379 117a 2.2860 1.37
91a -4.9379 122a 2.7730 1.21

194 singlet∆E (eV): 6.64Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 1.19
81a -6.8273 95a 0.4158 1.2
81a -6.8273 97a 0.5215 1.83
81a -6.8273 98a 0.6342 2.11
82a -6.7042 94a 0.1507 1.8
82a -6.7042 96a 0.4868 3.4
82a -6.7042 97a 0.5215 28.87
82a -6.7042 101a 0.8446 1.28
82a -6.7042 102a 0.8729 1.35
82a -6.7042 105a 1.1269 1.13

195 singlet∆E (eV): 6.64Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 2.63
82a -6.7042 97a 0.5215 1.28
83a -6.4394 100a 0.8012 4.46
83a -6.4394 101a 0.8446 1.15
83a -6.4394 102a 0.8729 1.2
83a -6.4394 103a 0.9514 1.38
84a -6.4008 101a 0.8446 1.6
85a -6.1894 105a 1.1269 1.3
86a -6.1382 106a 1.2495 1.24
91a -4.9379 114a 2.0378 4.33

196 singlet∆E (eV): 6.65Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 4.37
82a -6.7042 97a 0.5215 6.39
82a -6.7042 99a 0.6408 7.3
83a -6.4394 100a 0.8012 1.73
83a -6.4394 103a 0.9514 2.14
84a -6.4008 101a 0.8446 4.79
84a -6.4008 102a 0.8729 1.01
85a -6.1894 104a 1.0751 1.75
86a -6.1382 104a 1.0751 18.16
86a -6.1382 108a 1.3754 1.17

197 singlet∆E (eV): 6.65Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 94a 0.1507 2.71
81a -6.8273 96a 0.4868 1.88
81a -6.8273 97a 0.5215 3.67
82a -6.7042 98a 0.6342 12.92
82a -6.7042 99a 0.6408 5.16
85a -6.1894 104a 1.0751 4.25
85a -6.1894 106a 1.2495 6.73
85a -6.1894 108a 1.3754 1.2
86a -6.1382 104a 1.0751 5.05
87a -5.9668 109a 1.4266 1.57

198 singlet∆E (eV): 6.65Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 4.14
81a -6.8273 96a 0.4868 10.2
81a -6.8273 97a 0.5215 1.29
81a -6.8273 98a 0.6342 5.93
82a -6.7042 96a 0.4868 1.22
82a -6.7042 98a 0.6342 1.56
82a -6.7042 99a 0.6408 1.17
82a -6.7042 100a 0.8012 1.86
83a -6.4394 100a 0.8012 1.92
83a -6.4394 101a 0.8446 9.33

199 singlet∆E (eV): 6.67Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 96a 0.4868 1.44
81a -6.8273 97a 0.5215 1.22
82a -6.7042 98a 0.6342 3.08
82a -6.7042 99a 0.6408 1.49
83a -6.4394 100a 0.8012 2.97
83a -6.4394 101a 0.8446 1.38
83a -6.4394 102a 0.8729 1.27
85a -6.1894 105a 1.1269 1.14
86a -6.1382 106a 1.2495 1.22
86a -6.1382 108a 1.3754 3.35

200 singlet∆E (eV): 6.67Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.8273 95a 0.4158 5.67
81a -6.8273 98a 0.6342 1.89
83a -6.4394 100a 0.8012 1.35
83a -6.4394 101a 0.8446 4.58
85a -6.1894 106a 1.2495 2.21
86a -6.1382 106a 1.2495 4.23
87a -5.9668 108a 1.3754 1.3
89a -5.6499 110a 1.6716 1.17
90a -4.9483 112a 1.8184 2.59
90a -4.9483 114a 2.0378 5.27

Final results

Total Energy -1850.09589109 Eh
Final Single Point Energy -1850.00209895
CPCM Dielectric -0.91494069 Eh
Nuclear Repulsion 2289.53601503 Eh

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