GENERAL INFO

Title: /Principal_dataset/3n 3n-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328590
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H8N6O2S2
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 C16 1.752393
S2 C14 1.752192
N3 H21 1.007570
N3 C17 1.371226
N3 H22 1.018923
N4 H23 1.023959
N4 C11 1.365419
N4 H24 1.007507
O5 C20 1.284511
O6 C10 1.285954
C7 C9 1.516406
C7 H25 1.093187
C7 C19 1.519361
C7 C8 1.531326
C8 H27 1.094601
C8 H26 1.088695
C8 H28 1.094855
C9 C11 1.394590
C9 C10 1.420232
C10 N12 1.359010
C11 N13 1.346178
N12 C14 1.336747
N13 C14 1.341277
N15 C16 1.342017
N15 C17 1.343859
C16 N18 1.335628
C17 C19 1.395955
N18 C20 1.360281
C19 C20 1.419090

Solvation input

CPCM Dielectric -0.89584902Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1660.73692703 Eh
Nuclear Repulsion 1756.24132166 Eh
Electronic Energy -3416.97824869 Eh
One Electron Energy -5852.38855314 Eh
Two Electron Energy 2435.41030445 Eh
Potential Energy -3315.30088376 Eh
Kinetic Energy 1654.56395673 Eh
Virial Ratio 2.00373087

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.15567 -2.12787 1.02781
y -0.57050 0.13112 -0.43938
z 10.52163 -7.42314 3.09849
μ [Debye] 8.37254

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 -61.031823 0.00 0 0.0000
1 singlet -60.888286 3.91 31503 317.438 5.30E-03 1.48E-01 -1.56E-01 -9.52E-02 2.35E-01
2 singlet -60.881640 4.09 32961 303.390 8.95E-02 -2.57E-01 1.50E-01 -8.97E-01 9.45E-01
3 singlet -60.877936 4.19 33774 296.087 3.97E-02 -1.53E-01 -5.91E-01 1.20E-01 6.22E-01
4 singlet -60.877840 4.19 33795 295.902 3.99E-02 1.94E-01 5.60E-01 1.92E-01 6.24E-01
5 singlet -60.873388 4.31 34772 287.588 4.37E-01 -1.86 5.80E-01 5.58E-01 2.03
6 singlet -60.872532 4.33 34960 286.044 1.13E-01 9.76E-01 -1.71E-01 -2.89E-01 1.03
7 singlet -60.872184 4.34 35037 285.419 2.24E-02 -4.51E-01 3.34E-02 7.52E-02 4.59E-01
8 singlet -60.869396 4.42 35648 280.521 1.96E-01 1.25 2.47E-02 -4.79E-01 1.34
9 singlet -60.867873 4.46 35983 277.914 4.79E-03 -2.08E-01 1.47E-02 9.70E-03 2.09E-01
10 singlet -60.866767 4.49 36225 276.052 2.72E-02 4.67E-01 -8.66E-02 1.47E-01 4.97E-01
11 singlet -60.864126 4.56 36805 271.705 1.70E-02 -1.75E-01 2.51E-02 3.47E-01 3.90E-01
12 singlet -60.862383 4.61 37188 268.910 1.88E-02 -9.48E-02 1.05E-01 -3.83E-01 4.08E-01
13 singlet -60.861094 4.65 37471 266.879 3.18E-02 1.23E-01 5.04E-01 1.00E-01 5.29E-01
14 singlet -60.860821 4.65 37530 266.453 1.06E-02 5.03E-02 1.58E-01 -2.56E-01 3.05E-01
15 singlet -60.859852 4.68 37743 264.953 1.63E-01 3.40E-01 -1.29E-01 1.13 1.19
16 singlet -60.858827 4.71 37968 263.383 8.56E-03 -2.41E-02 -2.55E-01 -9.06E-02 2.72E-01
17 singlet -60.857305 4.75 38302 261.085 4.97E-02 1.48E-01 6.36E-01 -3.42E-02 6.54E-01
18 singlet -60.855860 4.79 38619 258.941 3.72E-02 -3.64E-01 -4.27E-01 3.88E-02 5.63E-01
19 singlet -60.853736 4.85 39085 255.853 5.07E-03 -1.96E-01 5.74E-02 -2.81E-02 2.06E-01
20 singlet -60.853380 4.86 39164 255.342 1.56E-02 -1.79E-01 -1.94E-02 -3.15E-01 3.63E-01
21 singlet -60.852020 4.89 39462 253.411 2.12E-03 -5.07E-02 4.87E-02 -1.12E-01 1.33E-01
22 singlet -60.851661 4.90 39541 252.906 2.63E-03 1.28E-01 -3.73E-02 6.28E-02 1.48E-01
23 singlet -60.851276 4.91 39625 252.366 2.20E-03 3.12E-02 -1.91E-02 1.30E-01 1.35E-01
24 singlet -60.850695 4.93 39753 251.557 8.11E-04 -3.59E-02 4.30E-02 5.97E-02 8.19E-02
25 singlet -60.849573 4.96 39999 250.009 3.98E-03 -1.24E-01 8.86E-02 9.66E-02 1.81E-01
26 singlet -60.848962 4.98 40133 249.174 4.55E-03 -1.90E-01 3.28E-02 1.20E-02 1.93E-01
27 singlet -60.848521 4.99 40230 248.574 8.09E-03 -1.66E-01 1.41E-01 1.36E-01 2.57E-01
28 singlet -60.847854 5.01 40376 247.673 3.52E-02 -4.36E-01 1.44E-01 2.74E-01 5.36E-01
29 singlet -60.847369 5.02 40483 247.021 4.81E-03 1.60E-01 4.20E-02 -1.08E-01 1.97E-01
30 singlet -60.847148 5.03 40531 246.725 7.96E-03 -2.50E-01 -2.82E-02 3.61E-02 2.54E-01
31 singlet -60.846848 5.03 40597 246.326 3.55E-03 1.42E-01 -8.97E-02 -2.08E-02 1.69E-01
32 singlet -60.845588 5.07 40874 244.659 2.29E-02 4.13E-01 -1.15E-01 3.02E-02 4.30E-01
33 singlet -60.844801 5.09 41046 243.629 4.46E-02 1.25E-01 -9.26E-02 5.77E-01 5.98E-01
34 singlet -60.842656 5.15 41517 240.867 2.89E-02 -9.43E-02 1.48E-01 -4.45E-01 4.79E-01
35 singlet -60.842279 5.16 41600 240.388 2.14E-02 2.05E-01 -1.41E-01 -3.27E-01 4.11E-01
36 singlet -60.841597 5.18 41750 239.525 1.59E-02 3.54E-01 -9.15E-03 1.69E-03 3.54E-01
37 singlet -60.841424 5.18 41787 239.309 5.97E-03 -1.74E-01 3.77E-02 1.23E-01 2.16E-01
38 singlet -60.839887 5.22 42125 237.391 1.36E-02 -1.65E-01 8.92E-02 2.67E-01 3.27E-01
39 singlet -60.839434 5.24 42224 236.833 6.79E-02 -6.95E-01 1.78E-01 1.16E-01 7.27E-01
40 singlet -60.838034 5.27 42531 235.122 5.64E-03 -1.42E-01 8.52E-02 1.27E-01 2.09E-01
41 singlet -60.837401 5.29 42670 234.357 1.15E-03 5.48E-02 -6.81E-02 -3.49E-02 9.41E-02
42 singlet -60.837309 5.29 42691 234.245 4.02E-04 2.38E-02 1.32E-02 -4.86E-02 5.57E-02
43 singlet -60.836288 5.32 42915 233.023 1.51E-02 4.17E-02 3.36E-01 3.43E-02 3.41E-01
44 singlet -60.836173 5.32 42940 232.885 1.20E-02 6.49E-02 2.86E-01 -7.59E-02 3.03E-01
45 singlet -60.835914 5.33 42997 232.578 5.15E-03 -1.23E-01 -1.54E-01 -2.32E-02 1.98E-01
46 singlet -60.835640 5.34 43057 232.253 1.26E-03 2.34E-02 -9.28E-02 -2.33E-02 9.85E-02
47 singlet -60.833121 5.41 43610 229.308 1.16E-02 2.08E-01 -4.97E-02 2.05E-01 2.96E-01
48 singlet -60.832893 5.41 43660 229.045 1.97E-02 2.82E-01 -1.20E-01 -2.33E-01 3.86E-01
49 singlet -60.832179 5.43 43817 228.226 9.86E-04 -4.68E-02 3.11E-02 6.51E-02 8.60E-02
50 singlet -60.831884 5.44 43881 227.890 4.58E-03 -1.80E-01 4.25E-02 -1.35E-03 1.85E-01
51 singlet -60.830766 5.47 44127 226.623 1.66E-02 2.54E-01 -2.43E-01 -8.50E-03 3.52E-01
52 singlet -60.830329 5.48 44223 226.131 1.66E-02 -2.12E-01 7.82E-02 2.70E-01 3.52E-01
53 singlet -60.829898 5.49 44317 225.648 1.85E-02 -2.95E-01 -1.69E-01 -1.47E-01 3.71E-01
54 singlet -60.829722 5.50 44356 225.452 3.45E-03 8.23E-02 -1.37E-01 -2.45E-03 1.60E-01
55 singlet -60.829538 5.50 44396 225.247 4.62E-03 -1.14E-01 -6.46E-02 1.30E-01 1.85E-01
56 singlet -60.828753 5.53 44569 224.376 4.52E-03 9.75E-02 1.38E-01 6.77E-02 1.82E-01
57 singlet -60.828714 5.53 44577 224.333 7.71E-03 1.46E-01 -7.99E-02 1.70E-01 2.38E-01
58 singlet -60.828054 5.54 44722 223.607 3.80E-03 5.48E-02 -7.02E-02 1.41E-01 1.67E-01
59 singlet -60.827373 5.56 44871 222.862 1.00E-02 2.20E-03 2.43E-01 1.19E-01 2.71E-01
60 singlet -60.827095 5.57 44932 222.559 3.48E-03 -6.26E-02 1.28E-01 -7.13E-02 1.59E-01
61 singlet -60.826916 5.58 44972 222.365 2.23E-03 -1.25E-01 1.47E-02 -1.53E-02 1.27E-01
62 singlet -60.826484 5.59 45066 221.897 1.62E-02 3.22E-01 1.14E-01 4.01E-02 3.45E-01
63 singlet -60.825999 5.60 45173 221.374 7.26E-02 -4.63E-01 -5.39E-01 1.55E-01 7.27E-01
64 singlet -60.825215 5.62 45345 220.533 1.73E-02 -1.31E-03 -3.45E-01 -8.41E-02 3.55E-01
65 singlet -60.824180 5.65 45572 219.434 2.87E-02 4.01E-01 1.62E-01 -1.42E-01 4.55E-01
66 singlet -60.823449 5.67 45733 218.664 9.33E-03 2.49E-01 -5.97E-02 3.58E-02 2.59E-01
67 singlet -60.822973 5.68 45837 218.167 1.32E-02 -2.67E-01 6.48E-02 1.40E-01 3.08E-01
68 singlet -60.822787 5.69 45878 217.972 4.35E-04 -4.87E-02 1.97E-02 1.89E-02 5.59E-02
69 singlet -60.822531 5.70 45934 217.706 8.62E-04 -1.50E-02 7.13E-03 -7.68E-02 7.86E-02
70 singlet -60.822169 5.70 46013 217.330 9.59E-03 -1.96E-01 8.80E-02 -1.49E-01 2.62E-01
71 singlet -60.821860 5.71 46081 217.010 1.58E-02 1.83E-01 -2.15E-01 -1.81E-01 3.36E-01
72 singlet -60.821579 5.72 46143 216.720 9.50E-03 1.19E-01 9.93E-03 2.31E-01 2.60E-01
73 singlet -60.821069 5.73 46255 216.195 7.82E-03 1.68E-01 -2.17E-03 -1.65E-01 2.36E-01
74 singlet -60.820984 5.74 46274 216.108 5.34E-03 7.54E-02 1.78E-01 1.83E-02 1.94E-01
75 singlet -60.820430 5.75 46395 215.541 4.03E-04 3.00E-02 2.23E-03 -4.41E-02 5.34E-02
76 singlet -60.819775 5.77 46539 214.876 1.70E-02 2.00E-01 6.28E-02 2.76E-01 3.47E-01
77 singlet -60.819592 5.78 46579 214.691 1.22E-02 2.13E-02 -2.57E-01 1.39E-01 2.93E-01
78 singlet -60.819403 5.78 46621 214.499 9.74E-03 2.10E-01 1.56E-01 -1.40E-02 2.62E-01
79 singlet -60.819083 5.79 46691 214.177 1.07E-02 1.46E-01 2.33E-01 1.67E-02 2.75E-01
80 singlet -60.818687 5.80 46778 213.779 2.90E-03 1.37E-01 -1.47E-02 -3.51E-02 1.43E-01
81 singlet -60.818021 5.82 46924 213.113 7.22E-05 6.76E-03 1.54E-02 1.48E-02 2.25E-02
82 singlet -60.817811 5.82 46970 212.904 4.04E-03 1.44E-01 7.66E-02 -3.80E-02 1.68E-01
83 singlet -60.816934 5.85 47162 212.036 4.69E-03 -1.06E-01 -8.25E-02 1.20E-01 1.80E-01
84 singlet -60.816417 5.86 47276 211.527 4.62E-03 1.98E-02 -1.47E-01 -1.01E-01 1.79E-01
85 singlet -60.816103 5.87 47345 211.218 6.00E-02 5.80E-01 1.70E-01 -2.28E-01 6.46E-01
86 singlet -60.815814 5.88 47408 210.936 2.25E-02 4.44E-02 -1.11E-01 3.77E-01 3.95E-01
87 singlet -60.815370 5.89 47506 210.503 6.56E-03 -2.26E-02 1.77E-01 1.16E-01 2.13E-01
88 singlet -60.815162 5.90 47551 210.302 2.17E-02 1.46E-01 3.67E-02 -3.57E-01 3.88E-01
89 singlet -60.814761 5.91 47639 209.913 2.78E-02 4.25E-01 9.50E-02 5.10E-02 4.38E-01
90 singlet -60.814709 5.91 47651 209.863 3.18E-02 -4.31E-01 -8.90E-02 -1.59E-01 4.68E-01
91 singlet -60.814364 5.92 47726 209.530 1.57E-02 -3.20E-01 6.81E-03 7.46E-02 3.29E-01
92 singlet -60.813930 5.93 47822 209.112 3.83E-03 1.11E-01 1.07E-01 4.95E-02 1.62E-01
93 singlet -60.812826 5.96 48064 208.058 3.95E-02 4.04E-01 4.85E-02 3.24E-01 5.20E-01
94 singlet -60.812757 5.96 48079 207.992 1.14E-01 8.15E-01 1.36E-01 -3.18E-01 8.86E-01
95 singlet -60.812229 5.98 48195 207.492 1.08E-02 1.70E-01 -1.95E-01 -8.31E-02 2.72E-01
96 singlet -60.811888 5.98 48270 207.170 3.26E-02 -4.69E-01 4.54E-02 -8.98E-03 4.71E-01
97 singlet -60.811403 6.00 48376 206.715 6.25E-02 -5.65E-01 3.10E-01 9.81E-02 6.52E-01
98 singlet -60.810984 6.01 48468 206.322 6.81E-03 1.15E-01 -4.61E-02 -1.75E-01 2.15E-01
99 singlet -60.810746 6.02 48521 206.100 4.62E-02 -3.56E-01 2.27E-01 3.67E-01 5.60E-01
100 singlet -60.810509 6.02 48573 205.880 2.68E-02 2.70E-01 -3.10E-01 1.12E-01 4.26E-01
101 singlet -60.809900 6.04 48706 205.315 2.05E-02 2.58E-01 -2.61E-01 -5.98E-02 3.72E-01
102 singlet -60.809261 6.06 48847 204.725 9.05E-03 9.66E-02 -2.22E-01 4.69E-02 2.47E-01
103 singlet -60.808920 6.07 48921 204.412 2.89E-02 4.60E-02 2.00E-02 4.38E-01 4.41E-01
104 singlet -60.808686 6.07 48973 204.198 2.35E-02 -3.86E-02 1.24E-01 -3.76E-01 3.97E-01
105 singlet -60.807976 6.09 49129 203.550 1.09E-02 -3.27E-02 1.13E-02 -2.68E-01 2.71E-01
106 singlet -60.807534 6.10 49225 203.149 8.39E-03 -6.44E-02 -7.00E-02 2.16E-01 2.36E-01
107 singlet -60.806918 6.12 49361 202.593 5.04E-02 3.55E-01 4.56E-01 3.66E-02 5.80E-01
108 singlet -60.806696 6.13 49409 202.393 6.32E-02 -3.44E-01 -5.46E-01 6.77E-02 6.49E-01
109 singlet -60.806431 6.13 49468 202.154 2.48E-02 7.35E-02 3.73E-01 -1.42E-01 4.06E-01
110 singlet -60.805908 6.15 49582 201.687 1.38E-02 -1.18E-01 -2.77E-01 -2.80E-02 3.02E-01
111 singlet -60.805882 6.15 49588 201.663 1.25E-02 -3.32E-02 -2.53E-01 -1.33E-01 2.88E-01
112 singlet -60.805671 6.15 49634 201.475 1.55E-03 5.50E-02 -2.68E-02 8.09E-02 1.01E-01
113 singlet -60.805023 6.17 49777 200.900 3.00E-02 -1.80E-01 -4.07E-01 1.16E-03 4.45E-01
114 singlet -60.804510 6.19 49889 200.446 8.55E-03 -8.85E-02 3.31E-02 2.17E-01 2.37E-01
115 singlet -60.803951 6.20 50012 199.955 1.52E-02 -2.18E-01 -2.23E-01 5.09E-02 3.16E-01
116 singlet -60.803906 6.20 50022 199.915 1.37E-02 3.41E-02 -1.13E-01 2.76E-01 3.00E-01
117 singlet -60.803665 6.21 50075 199.704 2.33E-02 1.89E-01 2.92E-01 -1.78E-01 3.91E-01
118 singlet -60.803277 6.22 50160 199.365 2.04E-02 -1.76E-01 -3.14E-01 6.39E-02 3.66E-01
119 singlet -60.802890 6.23 50245 199.028 1.75E-02 2.28E-01 2.40E-01 -6.94E-02 3.38E-01
120 singlet -60.802434 6.24 50345 198.632 6.96E-03 1.88E-02 2.10E-01 2.92E-02 2.13E-01
121 singlet -60.802211 6.25 50394 198.440 6.57E-02 2.86E-01 5.60E-01 1.82E-01 6.55E-01
122 singlet -60.802100 6.25 50418 198.344 5.66E-03 1.35E-01 1.23E-01 5.82E-02 1.92E-01
123 singlet -60.801939 6.26 50454 198.204 6.93E-03 1.80E-01 5.60E-02 9.77E-02 2.12E-01
124 singlet -60.801608 6.26 50526 197.919 6.49E-03 -1.84E-01 7.89E-02 -4.32E-02 2.05E-01
125 singlet -60.801105 6.28 50636 197.488 1.02E-02 -8.05E-02 -9.84E-02 2.24E-01 2.57E-01
126 singlet -60.800836 6.29 50695 197.258 6.93E-03 1.60E-01 -1.28E-01 -5.19E-02 2.12E-01
127 singlet -60.800541 6.29 50760 197.007 9.89E-03 2.44E-01 -4.18E-02 5.04E-02 2.53E-01
128 singlet -60.800200 6.30 50835 196.717 6.32E-02 1.51E-01 6.17E-01 7.55E-02 6.40E-01
129 singlet -60.799904 6.31 50900 196.465 5.58E-02 3.99E-02 -5.94E-01 -7.99E-02 6.00E-01
130 singlet -60.799597 6.32 50967 196.206 6.08E-02 -1.15E-01 -5.89E-01 -1.78E-01 6.26E-01
131 singlet -60.799384 6.32 51014 196.026 5.67E-02 -5.28E-02 5.96E-01 8.81E-02 6.05E-01
132 singlet -60.799096 6.33 51077 195.783 2.34E-03 -7.96E-02 -1.91E-02 9.17E-02 1.23E-01
133 singlet -60.798867 6.34 51128 195.591 7.97E-02 -7.66E-03 7.15E-01 2.87E-02 7.16E-01
134 singlet -60.798281 6.35 51256 195.100 2.72E-02 3.63E-01 -1.73E-01 -1.10E-01 4.18E-01
135 singlet -60.798128 6.36 51290 194.972 1.76E-02 8.51E-02 -3.05E-01 -1.13E-01 3.36E-01
136 singlet -60.797490 6.38 51430 194.441 2.33E-02 -4.08E-02 -3.82E-01 -3.64E-02 3.86E-01
137 singlet -60.797257 6.38 51481 194.248 2.66E-02 2.72E-01 3.05E-01 -5.10E-02 4.12E-01
138 singlet -60.797249 6.38 51483 194.242 2.48E-02 1.24E-01 3.60E-01 1.16E-01 3.98E-01
139 singlet -60.796949 6.39 51549 193.994 1.75E-03 -4.64E-02 5.92E-02 -7.45E-02 1.05E-01
140 singlet -60.796568 6.40 51632 193.679 8.38E-03 1.06E-02 -7.09E-02 -2.19E-01 2.31E-01
141 singlet -60.795902 6.42 51778 193.133 1.19E-02 2.25E-01 1.58E-01 -1.40E-02 2.76E-01
142 singlet -60.795744 6.42 51813 193.003 2.09E-02 3.55E-01 4.90E-02 6.86E-02 3.64E-01
143 singlet -60.795588 6.43 51847 192.876 6.02E-02 -6.04E-01 -6.32E-02 1.16E-01 6.18E-01
144 singlet -60.794996 6.44 51977 192.394 5.11E-03 -1.17E-01 -7.76E-02 -1.12E-01 1.80E-01
145 singlet -60.794577 6.46 52069 192.054 3.42E-02 3.02E-01 2.13E-01 -2.81E-01 4.65E-01
146 singlet -60.794163 6.47 52160 191.720 5.13E-03 -5.67E-02 9.58E-02 1.41E-01 1.80E-01
147 singlet -60.793995 6.47 52197 191.584 1.45E-02 -3.71E-02 -2.64E-01 1.43E-01 3.02E-01
148 singlet -60.793844 6.48 52230 191.462 2.70E-02 -3.48E-01 1.92E-03 2.21E-01 4.12E-01
149 singlet -60.793441 6.49 52319 191.139 5.23E-03 -8.70E-02 -7.88E-03 -1.59E-01 1.81E-01
150 singlet -60.793118 6.50 52389 190.880 4.52E-03 2.61E-02 1.02E-01 1.31E-01 1.68E-01
151 singlet -60.792761 6.51 52468 190.595 1.44E-03 7.04E-02 -5.11E-02 -3.87E-02 9.52E-02
152 singlet -60.792560 6.51 52512 190.435 1.30E-02 -2.24E-01 -1.72E-01 -4.17E-02 2.86E-01
153 singlet -60.792261 6.52 52578 190.197 2.13E-02 -1.35E-01 5.73E-02 -3.34E-01 3.65E-01
154 singlet -60.792032 6.52 52628 190.015 2.94E-03 7.13E-02 7.83E-02 8.47E-02 1.35E-01
155 singlet -60.791818 6.53 52675 189.847 1.57E-03 1.66E-02 -9.78E-02 3.57E-03 9.93E-02
156 singlet -60.791715 6.53 52697 189.765 4.39E-03 3.06E-02 1.05E-01 -1.23E-01 1.65E-01
157 singlet -60.791448 6.54 52756 189.554 2.21E-02 -2.64E-02 -3.66E-01 5.48E-02 3.71E-01
158 singlet -60.790892 6.56 52878 189.117 9.70E-03 5.77E-02 1.75E-01 -1.62E-01 2.45E-01
159 singlet -60.790703 6.56 52920 188.968 4.90E-02 -8.55E-02 4.89E-01 -2.40E-01 5.52E-01
160 singlet -60.790101 6.58 53052 188.497 1.12E-02 9.67E-02 -2.41E-01 4.75E-02 2.64E-01
161 singlet -60.790051 6.58 53063 188.458 2.86E-02 -1.58E-01 3.10E-01 2.37E-01 4.21E-01
162 singlet -60.789606 6.59 53160 188.113 1.16E-02 -1.30E-01 8.57E-02 2.18E-01 2.68E-01
163 singlet -60.789332 6.60 53220 187.900 5.08E-02 1.96E-02 -5.34E-01 -1.69E-01 5.61E-01
164 singlet -60.788996 6.61 53294 187.640 2.25E-03 -8.59E-04 8.23E-02 -8.44E-02 1.17E-01
165 singlet -60.788594 6.62 53382 187.330 3.85E-02 1.58E-01 4.22E-01 1.84E-01 4.87E-01
166 singlet -60.788169 6.63 53476 187.003 2.51E-02 -2.26E-01 3.07E-01 9.20E-02 3.93E-01
167 singlet -60.787205 6.66 53687 186.266 1.08E-02 1.54E-01 1.31E-01 -1.58E-01 2.58E-01
168 singlet -60.787095 6.66 53711 186.183 1.89E-02 -2.72E-01 2.04E-01 -7.79E-03 3.40E-01
169 singlet -60.786808 6.67 53774 185.965 2.92E-02 -1.76E-01 -3.25E-01 -2.04E-01 4.23E-01
170 singlet -60.786125 6.69 53924 185.447 9.10E-02 2.46E-01 7.03E-01 1.52E-02 7.45E-01
171 singlet -60.785911 6.69 53971 185.286 1.22E-01 1.54E-01 8.36E-01 1.58E-01 8.65E-01
172 singlet -60.785638 6.70 54031 185.081 7.61E-03 -7.06E-02 1.95E-01 5.62E-02 2.15E-01
173 singlet -60.785229 6.71 54121 184.773 1.51E-02 -1.21E-01 -2.54E-01 -1.11E-01 3.03E-01
174 singlet -60.785008 6.72 54169 184.608 3.88E-03 1.27E-01 -6.49E-02 5.52E-02 1.53E-01
175 singlet -60.784389 6.73 54305 184.146 7.38E-03 -1.53E-01 -8.13E-02 -1.21E-01 2.11E-01
176 singlet -60.784327 6.73 54319 184.100 2.11E-03 1.03E-01 2.94E-02 -3.58E-02 1.13E-01
177 singlet -60.784094 6.74 54370 183.927 1.43E-03 -5.20E-02 -5.92E-02 -5.00E-02 9.33E-02
178 singlet -60.783835 6.75 54427 183.735 2.17E-03 2.94E-03 4.46E-02 1.05E-01 1.14E-01
179 singlet -60.783781 6.75 54439 183.695 2.53E-02 2.09E-01 3.16E-01 9.71E-02 3.91E-01
180 singlet -60.783596 6.75 54479 183.558 1.97E-02 1.46E-01 3.09E-01 4.56E-02 3.45E-01
181 singlet -60.783202 6.77 54566 183.267 1.48E-02 1.59E-01 1.71E-01 -1.87E-01 2.99E-01
182 singlet -60.782996 6.77 54611 183.115 1.48E-02 -4.85E-02 -2.91E-01 -4.89E-02 2.99E-01
183 singlet -60.782761 6.78 54663 182.942 6.30E-03 -1.57E-01 -4.00E-02 -1.07E-01 1.94E-01
184 singlet -60.782652 6.78 54686 182.863 5.90E-03 1.29E-01 -7.00E-02 -1.18E-01 1.88E-01
185 singlet -60.782283 6.79 54767 182.592 2.29E-02 -2.20E-02 3.44E-01 1.38E-01 3.71E-01
186 singlet -60.781564 6.81 54925 182.068 1.03E-02 2.06E-01 6.30E-02 -1.24E-01 2.49E-01
187 singlet -60.781293 6.82 54985 181.871 8.01E-03 9.32E-02 1.07E-01 -1.66E-01 2.19E-01
188 singlet -60.781123 6.82 55022 181.748 7.77E-03 -1.78E-01 1.15E-01 3.40E-02 2.15E-01
189 singlet -60.780788 6.83 55096 181.505 1.06E-02 -2.32E-01 9.61E-02 -6.30E-04 2.51E-01
190 singlet -60.780639 6.83 55128 181.397 3.10E-02 3.74E-01 -1.83E-01 -1.07E-01 4.30E-01
191 singlet -60.780021 6.85 55264 180.952 2.08E-02 -3.32E-01 1.11E-01 -3.22E-02 3.52E-01
192 singlet -60.779827 6.86 55306 180.813 6.91E-03 -5.46E-02 -1.95E-01 7.19E-03 2.02E-01
193 singlet -60.779682 6.86 55338 180.708 4.22E-03 -1.22E-01 -5.25E-02 8.61E-02 1.58E-01
194 singlet -60.779565 6.86 55364 180.624 1.70E-02 -2.33E-01 4.88E-02 2.11E-01 3.18E-01
195 singlet -60.779100 6.88 55466 180.293 5.02E-03 3.82E-02 3.40E-02 1.64E-01 1.72E-01
196 singlet -60.778738 6.89 55545 180.035 5.99E-03 -1.33E-01 -1.32E-01 1.23E-02 1.88E-01
197 singlet -60.778349 6.90 55631 179.758 9.58E-03 -2.28E-01 -2.64E-02 -6.18E-02 2.38E-01
198 singlet -60.778186 6.90 55667 179.643 4.95E-02 1.20E-01 5.20E-01 -8.83E-02 5.41E-01
199 singlet -60.778042 6.91 55698 179.541 9.97E-02 -2.07E-01 -7.39E-01 -1.25E-02 7.67E-01
200 singlet -60.777857 6.91 55739 179.410 1.09E-02 1.82E-01 1.75E-01 -9.16E-03 2.53E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.91Osc. strength : 5.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.6655 82a 0.6444 6.8
80a -4.3488 81a 0.3361 89.44

2 singlet∆E (eV): 4.09Osc. strength : 8.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.6655 81a 0.3361 40.57
79a -4.6655 83a 0.7597 2.46
79a -4.6655 86a 1.0415 1.3
80a -4.3488 82a 0.6444 49.02
80a -4.3488 84a 0.8052 1.32

3 singlet∆E (eV): 4.19Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 81a 0.3361 11.09
77a -4.7064 82a 0.6444 6.06
77a -4.7064 83a 0.7597 1.3
78a -4.7010 81a 0.3361 41.94
78a -4.7010 82a 0.6444 22.88
78a -4.7010 83a 0.7597 4.8
78a -4.7010 85a 0.9084 2.12
78a -4.7010 86a 1.0415 3.28
79a -4.6655 81a 0.3361 1.42

4 singlet∆E (eV): 4.19Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 81a 0.3361 39.84
77a -4.7064 82a 0.6444 25.8
77a -4.7064 83a 0.7597 1.15
77a -4.7064 84a 0.8052 3.73
77a -4.7064 86a 1.0415 2.75
78a -4.7010 81a 0.3361 11.97
78a -4.7010 82a 0.6444 7.5
78a -4.7010 84a 0.8052 1.09

5 singlet∆E (eV): 4.31Osc. strength : 4.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 87a 1.1004 2.31
77a -4.7064 89a 1.2498 1.91
78a -4.7010 83a 0.7597 7.68
78a -4.7010 85a 0.9084 7.01
78a -4.7010 87a 1.1004 1.56
78a -4.7010 89a 1.2498 1.71
79a -4.6655 82a 0.6444 5.18
80a -4.3488 81a 0.3361 1.23
80a -4.3488 83a 0.7597 48.09
80a -4.3488 84a 0.8052 2.02

6 singlet∆E (eV): 4.33Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 83a 0.7597 9.35
77a -4.7064 85a 0.9084 10.36
78a -4.7010 83a 0.7597 17.24
78a -4.7010 85a 0.9084 15.03
78a -4.7010 87a 1.1004 9.99
78a -4.7010 88a 1.1782 2.79
78a -4.7010 89a 1.2498 8.67
79a -4.6655 82a 0.6444 2.29
80a -4.3488 83a 0.7597 12.96
80a -4.3488 85a 0.9084 1.35

7 singlet∆E (eV): 4.34Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 83a 0.7597 14.77
77a -4.7064 85a 0.9084 27.7
77a -4.7064 87a 1.1004 14.28
77a -4.7064 88a 1.1782 3
77a -4.7064 89a 1.2498 7.85
78a -4.7010 83a 0.7597 6.63
78a -4.7010 85a 0.9084 11.31
78a -4.7010 87a 1.1004 3.03
78a -4.7010 89a 1.2498 1.58
80a -4.3488 83a 0.7597 2.4

8 singlet∆E (eV): 4.42Osc. strength : 1.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.4109 81a 0.3361 3.36
79a -4.6655 82a 0.6444 15.03
79a -4.6655 84a 0.8052 1.26
79a -4.6655 87a 1.1004 1.69
79a -4.6655 88a 1.1782 3.85
80a -4.3488 81a 0.3361 2.49
80a -4.3488 84a 0.8052 14.43
80a -4.3488 85a 0.9084 41.27
80a -4.3488 86a 1.0415 10.95

9 singlet∆E (eV): 4.46Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.6655 81a 0.3361 45.81
79a -4.6655 83a 0.7597 2.06
79a -4.6655 86a 1.0415 2
80a -4.3488 82a 0.6444 38.66
80a -4.3488 84a 0.8052 5.25

10 singlet∆E (eV): 4.49Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.6655 81a 0.3361 6.16
79a -4.6655 86a 1.0415 3.28
80a -4.3488 83a 0.7597 6.36
80a -4.3488 84a 0.8052 65
80a -4.3488 85a 0.9084 10.53
80a -4.3488 86a 1.0415 1.41

11 singlet∆E (eV): 4.56Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.4109 83a 0.7597 1.24
79a -4.6655 82a 0.6444 13.61
79a -4.6655 84a 0.8052 1.67
80a -4.3488 83a 0.7597 17.25
80a -4.3488 84a 0.8052 3.51
80a -4.3488 85a 0.9084 18.92
80a -4.3488 86a 1.0415 27
80a -4.3488 87a 1.1004 5.2
80a -4.3488 88a 1.1782 1.3
80a -4.3488 90a 1.3074 1.79

12 singlet∆E (eV): 4.61Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 85a 0.9084 1.15
77a -4.7064 81a 0.3361 4.49
79a -4.6655 82a 0.6444 1.41
79a -4.6655 83a 0.7597 6.16
79a -4.6655 86a 1.0415 1.1
79a -4.6655 90a 1.3074 2.32
80a -4.3488 83a 0.7597 2.28
80a -4.3488 85a 0.9084 2.3
80a -4.3488 86a 1.0415 1.13
80a -4.3488 87a 1.1004 54.88

13 singlet∆E (eV): 4.65Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 81a 0.3361 9.64
77a -4.7064 82a 0.6444 20.52
77a -4.7064 84a 0.8052 3.83
77a -4.7064 86a 1.0415 3.44
77a -4.7064 88a 1.1782 5.89
77a -4.7064 89a 1.2498 1.69
78a -4.7010 81a 0.3361 28.9
78a -4.7010 83a 0.7597 2.52
78a -4.7010 85a 0.9084 2.41
78a -4.7010 86a 1.0415 12.22

14 singlet∆E (eV): 4.65Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 81a 0.3361 25.55
77a -4.7064 83a 0.7597 2.61
77a -4.7064 84a 0.8052 1.1
77a -4.7064 85a 0.9084 2.02
77a -4.7064 86a 1.0415 11.47
78a -4.7010 81a 0.3361 9.33
78a -4.7010 82a 0.6444 21.56
78a -4.7010 83a 0.7597 1.92
78a -4.7010 85a 0.9084 1.76
78a -4.7010 86a 1.0415 5.18

15 singlet∆E (eV): 4.68Osc. strength : 1.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.4109 87a 1.1004 1.36
78a -4.7010 84a 0.8052 1.87
79a -4.6655 83a 0.7597 5
79a -4.6655 85a 0.9084 35.62
79a -4.6655 90a 1.3074 1.1
80a -4.3488 87a 1.1004 2.92
80a -4.3488 88a 1.1782 32.11
80a -4.3488 89a 1.2498 7.96

16 singlet∆E (eV): 4.71Osc. strength : 8.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.6734 81a 0.3361 1.14
76a -5.4109 82a 0.6444 2.73
79a -4.6655 81a 0.3361 1.05
79a -4.6655 83a 0.7597 28.74
79a -4.6655 84a 0.8052 1.59
79a -4.6655 86a 1.0415 2.56
79a -4.6655 90a 1.3074 1.61
80a -4.3488 82a 0.6444 5.89
80a -4.3488 84a 0.8052 1.53
80a -4.3488 87a 1.1004 5.86

17 singlet∆E (eV): 4.75Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 85a 0.9084 1.15
79a -4.6655 82a 0.6444 11.84
79a -4.6655 84a 0.8052 17.02
79a -4.6655 86a 1.0415 1.15
79a -4.6655 87a 1.1004 4.33
79a -4.6655 88a 1.1782 3.11
79a -4.6655 92a 1.5484 2.02
80a -4.3488 86a 1.0415 11.94
80a -4.3488 89a 1.2498 2.38
80a -4.3488 90a 1.3074 32.73

18 singlet∆E (eV): 4.79Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 85a 0.9084 1.14
79a -4.6655 82a 0.6444 21.27
79a -4.6655 83a 0.7597 2.17
79a -4.6655 84a 0.8052 15.03
79a -4.6655 87a 1.1004 4.32
79a -4.6655 89a 1.2498 6.58
80a -4.3488 83a 0.7597 1.7
80a -4.3488 86a 1.0415 6.37
80a -4.3488 90a 1.3074 20.69
80a -4.3488 91a 1.4518 8.35

19 singlet∆E (eV): 4.85Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.4109 81a 0.3361 1.31
79a -4.6655 82a 0.6444 6.45
79a -4.6655 84a 0.8052 38.4
79a -4.6655 86a 1.0415 1.98
79a -4.6655 87a 1.1004 5.49
79a -4.6655 88a 1.1782 4.66
79a -4.6655 89a 1.2498 2.46
80a -4.3488 81a 0.3361 1.31
80a -4.3488 86a 1.0415 15.79
80a -4.3488 88a 1.1782 1.66

20 singlet∆E (eV): 4.86Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.6734 83a 0.7597 1.03
78a -4.7010 82a 0.6444 1.55
78a -4.7010 84a 0.8052 2.63
79a -4.6655 83a 0.7597 31.73
79a -4.6655 86a 1.0415 13.79
79a -4.6655 90a 1.3074 4.94
80a -4.3488 86a 1.0415 3.04
80a -4.3488 87a 1.1004 6.87
80a -4.3488 89a 1.2498 23.79
80a -4.3488 94a 1.7055 2.16

21 singlet∆E (eV): 4.89Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 82a 0.6444 9.64
77a -4.7064 83a 0.7597 5.79
77a -4.7064 84a 0.8052 6.88
77a -4.7064 85a 0.9084 2.06
77a -4.7064 88a 1.1782 2.54
78a -4.7010 82a 0.6444 17.82
78a -4.7010 83a 0.7597 13.36
78a -4.7010 84a 0.8052 5.18
78a -4.7010 85a 0.9084 6.22
78a -4.7010 86a 1.0415 1.55

22 singlet∆E (eV): 4.90Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 81a 0.3361 1.34
77a -4.7064 82a 0.6444 13.16
77a -4.7064 84a 0.8052 44.95
77a -4.7064 86a 1.0415 2.94
77a -4.7064 89a 1.2498 2.02
77a -4.7064 91a 1.4518 1.11
78a -4.7010 82a 0.6444 7.69
78a -4.7010 83a 0.7597 2.54
78a -4.7010 84a 0.8052 6.95
78a -4.7010 85a 0.9084 1.13

23 singlet∆E (eV): 4.91Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 84a 0.8052 4.87
77a -4.7064 85a 0.9084 1.05
77a -4.7064 86a 1.0415 1.79
77a -4.7064 88a 1.1782 1.64
77a -4.7064 90a 1.3074 1.34
77a -4.7064 91a 1.4518 1.71
78a -4.7010 84a 0.8052 44.82
78a -4.7010 85a 0.9084 2.62
78a -4.7010 86a 1.0415 4.35
78a -4.7010 87a 1.1004 6.11

24 singlet∆E (eV): 4.93Osc. strength : 8.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 82a 0.6444 2.71
77a -4.7064 83a 0.7597 6.51
77a -4.7064 85a 0.9084 5.19
77a -4.7064 87a 1.1004 17.98
77a -4.7064 88a 1.1782 9.38
77a -4.7064 89a 1.2498 4.88
77a -4.7064 90a 1.3074 18.99
77a -4.7064 91a 1.4518 2.14
77a -4.7064 92a 1.5484 1.77
77a -4.7064 93a 1.5905 1.86

25 singlet∆E (eV): 4.96Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 82a 0.6444 6.58
77a -4.7064 83a 0.7597 26.04
77a -4.7064 85a 0.9084 6.85
77a -4.7064 86a 1.0415 1.54
77a -4.7064 87a 1.1004 5.98
77a -4.7064 88a 1.1782 2.4
77a -4.7064 89a 1.2498 6.33
77a -4.7064 90a 1.3074 3.49
77a -4.7064 92a 1.5484 1.11
77a -4.7064 95a 1.7668 2.08

26 singlet∆E (eV): 4.98Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 83a 0.7597 2.11
77a -4.7064 85a 0.9084 2.84
77a -4.7064 87a 1.1004 1.2
79a -4.6655 83a 0.7597 1.52
79a -4.6655 85a 0.9084 43.03
79a -4.6655 86a 1.0415 4.36
80a -4.3488 87a 1.1004 7.59
80a -4.3488 88a 1.1782 17.29
80a -4.3488 89a 1.2498 4.17
80a -4.3488 92a 1.5484 2.17

27 singlet∆E (eV): 4.99Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 82a 0.6444 1.93
77a -4.7064 83a 0.7597 2.66
77a -4.7064 84a 0.8052 1.58
77a -4.7064 85a 0.9084 1.66
77a -4.7064 89a 1.2498 2.52
77a -4.7064 90a 1.3074 3.64
78a -4.7010 81a 0.3361 1.31
78a -4.7010 82a 0.6444 6.53
78a -4.7010 84a 0.8052 11.07
78a -4.7010 85a 0.9084 1.41

28 singlet∆E (eV): 5.01Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.4109 81a 0.3361 10.73
76a -5.4109 83a 0.7597 1.19
76a -5.4109 85a 0.9084 1.54
77a -4.7064 83a 0.7597 2.86
77a -4.7064 86a 1.0415 4.98
77a -4.7064 87a 1.1004 3.69
77a -4.7064 90a 1.3074 1.24
78a -4.7010 82a 0.6444 1.84
78a -4.7010 84a 0.8052 5.26
78a -4.7010 87a 1.1004 1.2

29 singlet∆E (eV): 5.02Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.4109 81a 0.3361 12.46
77a -4.7064 81a 0.3361 1.95
77a -4.7064 82a 0.6444 1.67
77a -4.7064 83a 0.7597 1.95
77a -4.7064 84a 0.8052 15.51
77a -4.7064 86a 1.0415 12.82
77a -4.7064 88a 1.1782 5.31
77a -4.7064 89a 1.2498 7.84
77a -4.7064 90a 1.3074 2.48
77a -4.7064 93a 1.5905 2.22

30 singlet∆E (eV): 5.03Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.6734 82a 0.6444 1.24
76a -5.4109 81a 0.3361 54.28
76a -5.4109 85a 0.9084 1.22
77a -4.7064 82a 0.6444 1.29
77a -4.7064 84a 0.8052 3.82
77a -4.7064 89a 1.2498 1.44
78a -4.7010 90a 1.3074 1.18
79a -4.6655 82a 0.6444 3.95
79a -4.6655 84a 0.8052 1.51
79a -4.6655 87a 1.1004 11.38

31 singlet∆E (eV): 5.03Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 83a 0.7597 5.35
77a -4.7064 85a 0.9084 2.1
77a -4.7064 86a 1.0415 6.78
77a -4.7064 87a 1.1004 4.11
77a -4.7064 93a 1.5905 1.13
78a -4.7010 81a 0.3361 2.06
78a -4.7010 83a 0.7597 14.48
78a -4.7010 84a 0.8052 1.06
78a -4.7010 85a 0.9084 6
78a -4.7010 86a 1.0415 15.47

32 singlet∆E (eV): 5.07Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.4109 85a 0.9084 3.13
76a -5.4109 86a 1.0415 1.15
79a -4.6655 84a 0.8052 3.67
79a -4.6655 85a 0.9084 1.5
79a -4.6655 86a 1.0415 2.4
79a -4.6655 88a 1.1782 32.55
80a -4.3488 85a 0.9084 2.61
80a -4.3488 86a 1.0415 7.22
80a -4.3488 88a 1.1782 3.67
80a -4.3488 90a 1.3074 5.77

33 singlet∆E (eV): 5.09Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.6734 81a 0.3361 6.62
76a -5.4109 81a 0.3361 1.25
76a -5.4109 82a 0.6444 1.41
76a -5.4109 84a 0.8052 2.32
79a -4.6655 86a 1.0415 19.27
79a -4.6655 88a 1.1782 1
79a -4.6655 90a 1.3074 14.94
80a -4.3488 82a 0.6444 1.15
80a -4.3488 86a 1.0415 1.07
80a -4.3488 87a 1.1004 2

34 singlet∆E (eV): 5.15Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 81a 0.3361 4.21
75a -5.6734 81a 0.3361 7.2
76a -5.4109 82a 0.6444 6.24
79a -4.6655 84a 0.8052 1.28
79a -4.6655 86a 1.0415 6.72
79a -4.6655 87a 1.1004 1.79
79a -4.6655 90a 1.3074 17.68
79a -4.6655 93a 1.5905 1.1
80a -4.3488 89a 1.2498 17.89
80a -4.3488 91a 1.4518 14.57

35 singlet∆E (eV): 5.16Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.6734 81a 0.3361 5.34
76a -5.4109 82a 0.6444 2.65
76a -5.4109 83a 0.7597 1.24
79a -4.6655 84a 0.8052 4.17
79a -4.6655 86a 1.0415 1.19
79a -4.6655 87a 1.1004 1.46
79a -4.6655 88a 1.1782 7.09
79a -4.6655 89a 1.2498 15.32
79a -4.6655 90a 1.3074 1.4
79a -4.6655 92a 1.5484 2.03

36 singlet∆E (eV): 5.18Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.6734 81a 0.3361 2.51
76a -5.4109 81a 0.3361 1.03
76a -5.4109 83a 0.7597 1.2
79a -4.6655 83a 0.7597 1.55
79a -4.6655 84a 0.8052 1.35
79a -4.6655 86a 1.0415 1.46
79a -4.6655 89a 1.2498 23.88
79a -4.6655 90a 1.3074 3.23
79a -4.6655 96a 1.9857 1.31
80a -4.3488 86a 1.0415 1.68

37 singlet∆E (eV): 5.18Osc. strength : 5.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 81a 0.3361 1.08
75a -5.6734 81a 0.3361 38.39
76a -5.4109 82a 0.6444 4.92
76a -5.4109 84a 0.8052 2.28
76a -5.4109 88a 1.1782 1.48
76a -5.4109 89a 1.2498 1.22
79a -4.6655 83a 0.7597 2.57
79a -4.6655 84a 0.8052 1.55
79a -4.6655 85a 0.9084 1.71
79a -4.6655 86a 1.0415 9.06

38 singlet∆E (eV): 5.22Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 82a 0.6444 2.32
74a -5.7612 81a 0.3361 32.28
76a -5.4109 82a 0.6444 2.12
76a -5.4109 84a 0.8052 4.03
79a -4.6655 88a 1.1782 3.52
79a -4.6655 90a 1.3074 14.64
79a -4.6655 91a 1.4518 6.97
80a -4.3488 89a 1.2498 1.3
80a -4.3488 92a 1.5484 9.08
80a -4.3488 93a 1.5905 6.5

39 singlet∆E (eV): 5.24Osc. strength : 6.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 82a 0.6444 1.16
74a -5.7612 81a 0.3361 14.68
77a -4.7064 84a 0.8052 1.06
79a -4.6655 88a 1.1782 7.52
79a -4.6655 89a 1.2498 7.45
80a -4.3488 90a 1.3074 1.71
80a -4.3488 92a 1.5484 1.49
80a -4.3488 93a 1.5905 30.59
80a -4.3488 94a 1.7055 2.65
80a -4.3488 95a 1.7668 13.33

40 singlet∆E (eV): 5.27Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 81a 0.3361 17.83
78a -4.7010 87a 1.1004 1.24
79a -4.6655 86a 1.0415 5.7
79a -4.6655 90a 1.3074 9.54
79a -4.6655 91a 1.4518 5.87
79a -4.6655 93a 1.5905 1.44
80a -4.3488 92a 1.5484 34.74
80a -4.3488 93a 1.5905 2.58
80a -4.3488 94a 1.7055 1.97
80a -4.3488 95a 1.7668 3.92

41 singlet∆E (eV): 5.29Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 83a 0.7597 4.21
77a -4.7064 85a 0.9084 5.49
77a -4.7064 86a 1.0415 4.84
77a -4.7064 87a 1.1004 32.33
77a -4.7064 89a 1.2498 10.48
77a -4.7064 90a 1.3074 4.93
77a -4.7064 92a 1.5484 1.43
78a -4.7010 83a 0.7597 2.51
78a -4.7010 85a 0.9084 13.78
78a -4.7010 86a 1.0415 2.85

42 singlet∆E (eV): 5.29Osc. strength : 4.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 83a 0.7597 2.16
77a -4.7064 85a 0.9084 14.6
77a -4.7064 86a 1.0415 3.03
77a -4.7064 88a 1.1782 2.06
77a -4.7064 90a 1.3074 2.96
78a -4.7010 85a 0.9084 16.14
78a -4.7010 87a 1.1004 30.22
78a -4.7010 88a 1.1782 8.71
78a -4.7010 89a 1.2498 10.76
80a -4.3488 92a 1.5484 1.18

43 singlet∆E (eV): 5.32Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 81a 0.3361 40.64
73a -5.8736 82a 0.6444 1.17
74a -5.7612 82a 0.6444 6.91
75a -5.6734 81a 0.3361 3.88
75a -5.6734 84a 0.8052 1.56
77a -4.7064 85a 0.9084 1.47
77a -4.7064 86a 1.0415 1.2
77a -4.7064 88a 1.1782 1.15
78a -4.7010 88a 1.1782 1.66
79a -4.6655 86a 1.0415 3.39

44 singlet∆E (eV): 5.32Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 81a 0.3361 24.87
74a -5.7612 82a 0.6444 4.37
75a -5.6734 81a 0.3361 3.69
76a -5.4109 84a 0.8052 1.11
77a -4.7064 86a 1.0415 1.18
78a -4.7010 84a 0.8052 1.29
78a -4.7010 86a 1.0415 1.63
78a -4.7010 88a 1.1782 2.09
79a -4.6655 86a 1.0415 5.98
79a -4.6655 90a 1.3074 1.32

45 singlet∆E (eV): 5.33Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 81a 0.3361 1.29
75a -5.6734 81a 0.3361 1.03
77a -4.7064 82a 0.6444 1.62
77a -4.7064 84a 0.8052 1.61
77a -4.7064 86a 1.0415 1.37
77a -4.7064 88a 1.1782 11.45
77a -4.7064 90a 1.3074 1.31
78a -4.7010 82a 0.6444 2.26
78a -4.7010 83a 0.7597 1.01
78a -4.7010 84a 0.8052 3.8

46 singlet∆E (eV): 5.34Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.6734 81a 0.3361 1.56
77a -4.7064 82a 0.6444 1.15
77a -4.7064 83a 0.7597 1.7
77a -4.7064 85a 0.9084 9.54
77a -4.7064 86a 1.0415 23.35
77a -4.7064 88a 1.1782 21.77
77a -4.7064 93a 1.5905 2.65
77a -4.7064 95a 1.7668 4.4
78a -4.7010 82a 0.6444 1.09
78a -4.7010 85a 0.9084 1.85

47 singlet∆E (eV): 5.41Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 81a 0.3361 1.25
74a -5.7612 81a 0.3361 6.84
75a -5.6734 81a 0.3361 3.08
76a -5.4109 82a 0.6444 1.87
76a -5.4109 83a 0.7597 4.94
76a -5.4109 84a 0.8052 1.09
79a -4.6655 86a 1.0415 2.3
79a -4.6655 88a 1.1782 1.69
79a -4.6655 90a 1.3074 3.59
79a -4.6655 91a 1.4518 19.28

48 singlet∆E (eV): 5.41Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.4109 81a 0.3361 1.13
76a -5.4109 83a 0.7597 24.32
76a -5.4109 84a 0.8052 2.39
76a -5.4109 85a 0.9084 2.47
77a -4.7064 89a 1.2498 2.97
77a -4.7064 90a 1.3074 1.24
78a -4.7010 90a 1.3074 1.77
78a -4.7010 91a 1.4518 1.62
79a -4.6655 87a 1.1004 1.36
79a -4.6655 88a 1.1782 9.7

49 singlet∆E (eV): 5.43Osc. strength : 9.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.4109 83a 0.7597 1.06
77a -4.7064 82a 0.6444 1.01
77a -4.7064 84a 0.8052 1.89
77a -4.7064 86a 1.0415 1.14
77a -4.7064 87a 1.1004 1.63
77a -4.7064 88a 1.1782 1.07
77a -4.7064 89a 1.2498 16.95
77a -4.7064 90a 1.3074 25.34
77a -4.7064 91a 1.4518 6.01
77a -4.7064 95a 1.7668 3.16

50 singlet∆E (eV): 5.44Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 89a 1.2498 7.62
77a -4.7064 90a 1.3074 6.07
77a -4.7064 91a 1.4518 1.17
78a -4.7010 83a 0.7597 3.3
78a -4.7010 87a 1.1004 2.14
78a -4.7010 88a 1.1782 1.35
78a -4.7010 89a 1.2498 21.74
78a -4.7010 90a 1.3074 23.01
78a -4.7010 91a 1.4518 5.26
78a -4.7010 92a 1.5484 1.87

51 singlet∆E (eV): 5.47Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.0815 81a 0.3361 2.45
72a -6.0815 83a 0.7597 1.28
72a -6.0815 85a 0.9084 1.94
75a -5.6734 81a 0.3361 1.52
76a -5.4109 82a 0.6444 12.82
76a -5.4109 83a 0.7597 18.84
76a -5.4109 85a 0.9084 3.78
77a -4.7064 88a 1.1782 1.38
78a -4.7010 90a 1.3074 1.42
78a -4.7010 91a 1.4518 1.8

52 singlet∆E (eV): 5.48Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 81a 0.3361 1.53
75a -5.6734 81a 0.3361 6.05
75a -5.6734 83a 0.7597 1.17
76a -5.4109 82a 0.6444 29.05
76a -5.4109 83a 0.7597 5.13
77a -4.7064 87a 1.1004 1.45
77a -4.7064 88a 1.1782 1.09
77a -4.7064 89a 1.2498 1.71
78a -4.7010 89a 1.2498 1.27
78a -4.7010 90a 1.3074 6.52

53 singlet∆E (eV): 5.49Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 87a 1.1004 4.26
71a -6.1534 89a 1.2498 3.28
72a -6.0815 81a 0.3361 5.61
72a -6.0815 83a 0.7597 8.42
72a -6.0815 85a 0.9084 11.44
72a -6.0815 87a 1.1004 1.09
72a -6.0815 89a 1.2498 1
73a -5.8736 83a 0.7597 2.54
73a -5.8736 85a 0.9084 3.54
74a -5.7612 81a 0.3361 1.1

54 singlet∆E (eV): 5.50Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 1.4
71a -6.1534 83a 0.7597 1.05
71a -6.1534 85a 0.9084 1.42
71a -6.1534 87a 1.1004 1.36
71a -6.1534 89a 1.2498 1
72a -6.0815 81a 0.3361 2.54
72a -6.0815 83a 0.7597 3.89
72a -6.0815 85a 0.9084 5.24
72a -6.0815 87a 1.1004 1.75
72a -6.0815 89a 1.2498 1.31

55 singlet∆E (eV): 5.50Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.6734 83a 0.7597 1.28
76a -5.4109 83a 0.7597 1.59
77a -4.7064 87a 1.1004 1.07
77a -4.7064 88a 1.1782 2.9
77a -4.7064 89a 1.2498 1.58
77a -4.7064 90a 1.3074 6.7
77a -4.7064 91a 1.4518 38.17
77a -4.7064 96a 1.9857 2.14
78a -4.7010 87a 1.1004 2.38
78a -4.7010 88a 1.1782 2.87

56 singlet∆E (eV): 5.53Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 3.99
71a -6.1534 83a 0.7597 10.02
71a -6.1534 85a 0.9084 19.58
71a -6.1534 87a 1.1004 4.63
71a -6.1534 89a 1.2498 2.09
72a -6.0815 87a 1.1004 4.58
72a -6.0815 89a 1.2498 3.11
73a -5.8736 83a 0.7597 1.06
73a -5.8736 85a 0.9084 1.68
73a -5.8736 87a 1.1004 1.57

57 singlet∆E (eV): 5.53Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 1.6
71a -6.1534 83a 0.7597 2.79
71a -6.1534 85a 0.9084 6.14
71a -6.1534 87a 1.1004 1.91
73a -5.8736 87a 1.1004 1.11
76a -5.4109 83a 0.7597 3.12
76a -5.4109 85a 0.9084 1.05
77a -4.7064 91a 1.4518 2.68
77a -4.7064 93a 1.5905 1.69
78a -4.7010 88a 1.1782 1.25

58 singlet∆E (eV): 5.54Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 81a 0.3361 1
75a -5.6734 84a 0.8052 1.35
77a -4.7064 88a 1.1782 2.35
77a -4.7064 91a 1.4518 5.48
77a -4.7064 93a 1.5905 1.06
77a -4.7064 94a 1.7055 1.27
78a -4.7010 91a 1.4518 8.65
78a -4.7010 93a 1.5905 2.11
79a -4.6655 89a 1.2498 2.44
79a -4.6655 92a 1.5484 19.36

59 singlet∆E (eV): 5.56Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 85a 0.9084 1.33
71a -6.1534 87a 1.1004 1.08
72a -6.0815 81a 0.3361 1.76
76a -5.4109 84a 0.8052 3.51
76a -5.4109 85a 0.9084 1.54
77a -4.7064 83a 0.7597 1.28
77a -4.7064 86a 1.0415 1.8
77a -4.7064 88a 1.1782 6.46
77a -4.7064 89a 1.2498 2.07
77a -4.7064 90a 1.3074 2.34

60 singlet∆E (eV): 5.57Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 5.06
71a -6.1534 83a 0.7597 1.73
71a -6.1534 85a 0.9084 1.21
72a -6.0815 81a 0.3361 2.78
72a -6.0815 82a 0.6444 1.69
72a -6.0815 87a 1.1004 1.12
74a -5.7612 85a 0.9084 2.57
75a -5.6734 83a 0.7597 9.1
75a -5.6734 85a 0.9084 4.63
76a -5.4109 84a 0.8052 5.23

61 singlet∆E (eV): 5.58Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 1.27
72a -6.0815 81a 0.3361 2.13
74a -5.7612 85a 0.9084 1.11
75a -5.6734 82a 0.6444 1.32
75a -5.6734 83a 0.7597 1.81
75a -5.6734 85a 0.9084 1.23
76a -5.4109 84a 0.8052 12.69
76a -5.4109 87a 1.1004 3.89
77a -4.7064 88a 1.1782 1.79
77a -4.7064 92a 1.5484 2.62

62 singlet∆E (eV): 5.59Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 3
72a -6.0815 81a 0.3361 4.53
73a -5.8736 82a 0.6444 1.36
74a -5.7612 81a 0.3361 1.24
75a -5.6734 81a 0.3361 1.92
75a -5.6734 83a 0.7597 4.95
75a -5.6734 85a 0.9084 1.39
76a -5.4109 84a 0.8052 51.59
76a -5.4109 87a 1.1004 2.58
77a -4.7064 93a 1.5905 1.22

63 singlet∆E (eV): 5.60Osc. strength : 7.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 2.51
71a -6.1534 82a 0.6444 4.07
72a -6.0815 81a 0.3361 21.75
72a -6.0815 83a 0.7597 3.3
72a -6.0815 85a 0.9084 2.52
73a -5.8736 81a 0.3361 3.08
74a -5.7612 82a 0.6444 2.42
75a -5.6734 85a 0.9084 1.16
75a -5.6734 87a 1.1004 4.99
76a -5.4109 83a 0.7597 10.89

64 singlet∆E (eV): 5.62Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 3.16
71a -6.1534 82a 0.6444 1.74
72a -6.0815 81a 0.3361 7.8
73a -5.8736 81a 0.3361 1.28
75a -5.6734 82a 0.6444 28.57
75a -5.6734 83a 0.7597 1.97
76a -5.4109 83a 0.7597 4.46
76a -5.4109 84a 0.8052 1.53
76a -5.4109 85a 0.9084 22.67
76a -5.4109 86a 1.0415 3.84

65 singlet∆E (eV): 5.65Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.0815 81a 0.3361 2.26
75a -5.6734 82a 0.6444 1.18
75a -5.6734 84a 0.8052 1.73
75a -5.6734 88a 1.1782 1.16
76a -5.4109 81a 0.3361 1.12
76a -5.4109 85a 0.9084 4.55
76a -5.4109 90a 1.3074 1.03
76a -5.4109 95a 1.7668 1.16
78a -4.7010 91a 1.4518 5.19
78a -4.7010 94a 1.7055 1.95

66 singlet∆E (eV): 5.67Osc. strength : 9.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 14.06
71a -6.1534 83a 0.7597 1.41
71a -6.1534 85a 0.9084 1.03
72a -6.0815 82a 0.6444 1.78
73a -5.8736 82a 0.6444 2.17
75a -5.6734 83a 0.7597 5.85
76a -5.4109 85a 0.9084 1.2
76a -5.4109 87a 1.1004 1.6
77a -4.7064 93a 1.5905 10.75
77a -4.7064 94a 1.7055 1.49

67 singlet∆E (eV): 5.68Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 7.97
72a -6.0815 81a 0.3361 1.63
75a -5.6734 82a 0.6444 17.95
75a -5.6734 84a 0.8052 1.19
76a -5.4109 85a 0.9084 3.04
76a -5.4109 86a 1.0415 5.95
77a -4.7064 92a 1.5484 11.73
78a -4.7010 90a 1.3074 1.64
78a -4.7010 91a 1.4518 5.24
78a -4.7010 92a 1.5484 1.23

68 singlet∆E (eV): 5.69Osc. strength : 4.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 1.08
72a -6.0815 81a 0.3361 2.74
75a -5.6734 82a 0.6444 9.74
76a -5.4109 85a 0.9084 6.07
76a -5.4109 86a 1.0415 1.6
77a -4.7064 90a 1.3074 1.53
77a -4.7064 92a 1.5484 28.65
77a -4.7064 93a 1.5905 10.9
77a -4.7064 94a 1.7055 1.68
77a -4.7064 95a 1.7668 1.38

69 singlet∆E (eV): 5.70Osc. strength : 8.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 3.3
72a -6.0815 81a 0.3361 3.62
73a -5.8736 82a 0.6444 1.47
75a -5.6734 82a 0.6444 9.9
75a -5.6734 83a 0.7597 5.02
76a -5.4109 83a 0.7597 1.34
76a -5.4109 85a 0.9084 3.59
76a -5.4109 86a 1.0415 2.8
76a -5.4109 87a 1.1004 3.49
77a -4.7064 90a 1.3074 1.62

70 singlet∆E (eV): 5.70Osc. strength : 9.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 7.42
71a -6.1534 83a 0.7597 1.37
72a -6.0815 81a 0.3361 5.87
73a -5.8736 82a 0.6444 2.01
73a -5.8736 83a 0.7597 1.35
75a -5.6734 83a 0.7597 1.71
75a -5.6734 87a 1.1004 1.24
76a -5.4109 87a 1.1004 2.36
76a -5.4109 90a 1.3074 1.25
77a -4.7064 89a 1.2498 1.25

71 singlet∆E (eV): 5.71Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 3.5
72a -6.0815 81a 0.3361 5.53
73a -5.8736 83a 0.7597 3.55
73a -5.8736 85a 0.9084 5.36
74a -5.7612 83a 0.7597 4.42
74a -5.7612 84a 0.8052 1.45
74a -5.7612 88a 1.1782 1.01
74a -5.7612 89a 1.2498 1.3
75a -5.6734 82a 0.6444 1.03
75a -5.6734 83a 0.7597 1.92

72 singlet∆E (eV): 5.72Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 3.02
73a -5.8736 87a 1.1004 1.59
74a -5.7612 83a 0.7597 13.51
74a -5.7612 85a 0.9084 7.01
75a -5.6734 83a 0.7597 27.56
75a -5.6734 86a 1.0415 1.61
76a -5.4109 87a 1.1004 7.54
76a -5.4109 88a 1.1782 1.5
76a -5.4109 89a 1.2498 9.58
76a -5.4109 92a 1.5484 1.21

73 singlet∆E (eV): 5.73Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 85a 0.9084 1.05
75a -5.6734 83a 0.7597 4.9
76a -5.4109 87a 1.1004 1.16
76a -5.4109 88a 1.1782 1.46
77a -4.7064 89a 1.2498 2.87
77a -4.7064 91a 1.4518 2.3
77a -4.7064 92a 1.5484 3.55
77a -4.7064 95a 1.7668 15.97
77a -4.7064 98a 2.2645 1.73
78a -4.7010 89a 1.2498 1.07

74 singlet∆E (eV): 5.74Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 82a 0.6444 1.18
74a -5.7612 83a 0.7597 6.01
76a -5.4109 87a 1.1004 5.06
77a -4.7064 88a 1.1782 1.16
77a -4.7064 89a 1.2498 4.03
77a -4.7064 91a 1.4518 1.19
77a -4.7064 92a 1.5484 4.39
77a -4.7064 93a 1.5905 1.53
77a -4.7064 94a 1.7055 1.87
77a -4.7064 95a 1.7668 16.22

75 singlet∆E (eV): 5.75Osc. strength : 4.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 82a 0.6444 9.61
75a -5.6734 84a 0.8052 53.28
76a -5.4109 86a 1.0415 3.66
76a -5.4109 91a 1.4518 3.4
79a -4.6655 89a 1.2498 1.01
79a -4.6655 92a 1.5484 4.55
79a -4.6655 94a 1.7055 2.73
79a -4.6655 96a 1.9857 4.8
80a -4.3488 97a 2.0549 1
80a -4.3488 101a 2.4117 1.19

76 singlet∆E (eV): 5.77Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 83a 0.7597 1.23
74a -5.7612 84a 0.8052 9.02
75a -5.6734 82a 0.6444 1.1
75a -5.6734 86a 1.0415 1.02
76a -5.4109 89a 1.2498 2.26
77a -4.7064 91a 1.4518 1
78a -4.7010 92a 1.5484 1.62
79a -4.6655 91a 1.4518 5.7
79a -4.6655 93a 1.5905 2.01
79a -4.6655 95a 1.7668 32.01

77 singlet∆E (eV): 5.77Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 81a 0.3361 1.65
74a -5.7612 82a 0.6444 1.84
74a -5.7612 83a 0.7597 10.99
74a -5.7612 84a 0.8052 27.41
75a -5.6734 82a 0.6444 1.21
75a -5.6734 83a 0.7597 2.98
76a -5.4109 86a 1.0415 7.68
76a -5.4109 87a 1.1004 2.67
77a -4.7064 91a 1.4518 1.04
79a -4.6655 92a 1.5484 3.28

78 singlet∆E (eV): 5.78Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.0815 81a 0.3361 1.98
73a -5.8736 81a 0.3361 1.34
73a -5.8736 82a 0.6444 1.78
74a -5.7612 81a 0.3361 1.04
74a -5.7612 82a 0.6444 7.72
74a -5.7612 83a 0.7597 11.85
75a -5.6734 83a 0.7597 2.3
75a -5.6734 85a 0.9084 1.37
76a -5.4109 87a 1.1004 2.31
76a -5.4109 88a 1.1782 1.48

79 singlet∆E (eV): 5.79Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.0815 81a 0.3361 1.82
73a -5.8736 82a 0.6444 4.03
73a -5.8736 83a 0.7597 1.17
73a -5.8736 85a 0.9084 4.63
74a -5.7612 83a 0.7597 13.34
74a -5.7612 84a 0.8052 16.97
74a -5.7612 88a 1.1782 2.08
74a -5.7612 89a 1.2498 1.49
75a -5.6734 83a 0.7597 2.14
75a -5.6734 87a 1.1004 4.77

80 singlet∆E (eV): 5.80Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.0815 81a 0.3361 3.35
73a -5.8736 81a 0.3361 9.29
73a -5.8736 83a 0.7597 1.48
73a -5.8736 84a 0.8052 1.06
73a -5.8736 86a 1.0415 1.14
74a -5.7612 82a 0.6444 40.72
74a -5.7612 84a 0.8052 3.54
74a -5.7612 85a 0.9084 1.13
75a -5.6734 82a 0.6444 1.67
75a -5.6734 84a 0.8052 3.86

81 singlet∆E (eV): 5.82Osc. strength : 7.22E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 93a 1.5905 1.99
77a -4.7064 94a 1.7055 3.32
77a -4.7064 95a 1.7668 6.65
77a -4.7064 98a 2.2645 1.95
78a -4.7010 86a 1.0415 1.77
78a -4.7010 88a 1.1782 2.98
78a -4.7010 89a 1.2498 1.23
78a -4.7010 90a 1.3074 1.76
78a -4.7010 91a 1.4518 2.11
78a -4.7010 93a 1.5905 7.06

82 singlet∆E (eV): 5.82Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 81a 0.3361 1.76
74a -5.7612 83a 0.7597 3.83
74a -5.7612 84a 0.8052 1.08
74a -5.7612 85a 0.9084 5.19
74a -5.7612 90a 1.3074 1.14
75a -5.6734 83a 0.7597 3.17
75a -5.6734 85a 0.9084 29.24
75a -5.6734 87a 1.1004 1.37
76a -5.4109 88a 1.1782 20.74
76a -5.4109 89a 1.2498 4.98

83 singlet∆E (eV): 5.85Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 81a 0.3361 1.88
77a -4.7064 88a 1.1782 1.54
77a -4.7064 90a 1.3074 4.59
77a -4.7064 91a 1.4518 2.02
77a -4.7064 92a 1.5484 3.96
77a -4.7064 93a 1.5905 5.03
77a -4.7064 94a 1.7055 34.05
77a -4.7064 95a 1.7668 3.56
77a -4.7064 97a 2.0549 1.61
77a -4.7064 99a 2.3596 2.53

84 singlet∆E (eV): 5.86Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 3.51
69a -6.3932 84a 0.8052 1.67
70a -6.3633 81a 0.3361 19.14
70a -6.3633 83a 0.7597 1.29
71a -6.1534 81a 0.3361 3.85
71a -6.1534 82a 0.6444 1.58
73a -5.8736 82a 0.6444 14.08
73a -5.8736 84a 0.8052 7.9
73a -5.8736 85a 0.9084 1.63
74a -5.7612 81a 0.3361 2.23

85 singlet∆E (eV): 5.87Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 9.63
70a -6.3633 81a 0.3361 7.98
72a -6.0815 82a 0.6444 2
73a -5.8736 82a 0.6444 1.47
73a -5.8736 83a 0.7597 2.97
74a -5.7612 83a 0.7597 1.47
74a -5.7612 84a 0.8052 3.04
75a -5.6734 84a 0.8052 9.27
76a -5.4109 88a 1.1782 2.13
76a -5.4109 91a 1.4518 1.97

86 singlet∆E (eV): 5.88Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 81a 0.3361 3.25
71a -6.1534 81a 0.3361 3.44
71a -6.1534 90a 1.3074 5.62
71a -6.1534 91a 1.4518 1.41
72a -6.0815 82a 0.6444 1.33
72a -6.0815 87a 1.1004 4.5
72a -6.0815 88a 1.1782 2.32
72a -6.0815 89a 1.2498 3.88
72a -6.0815 92a 1.5484 1.92
73a -5.8736 82a 0.6444 28.62

87 singlet∆E (eV): 5.89Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 7.2
69a -6.3932 83a 0.7597 1.11
70a -6.3633 81a 0.3361 10.03
70a -6.3633 83a 0.7597 1.06
70a -6.3633 89a 1.2498 1.53
71a -6.1534 82a 0.6444 1.64
71a -6.1534 87a 1.1004 3.86
71a -6.1534 88a 1.1782 1.15
71a -6.1534 89a 1.2498 1.14
71a -6.1534 92a 1.5484 1.01

88 singlet∆E (eV): 5.90Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 1.03
69a -6.3932 84a 0.8052 1.19
70a -6.3633 81a 0.3361 13.96
71a -6.1534 87a 1.1004 6.67
71a -6.1534 88a 1.1782 1.29
71a -6.1534 89a 1.2498 4.52
71a -6.1534 90a 1.3074 8.77
71a -6.1534 91a 1.4518 1.11
71a -6.1534 92a 1.5484 1.38
71a -6.1534 93a 1.5905 1.02

89 singlet∆E (eV): 5.91Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 4.77
70a -6.3633 81a 0.3361 4.42
73a -5.8736 82a 0.6444 4.66
73a -5.8736 83a 0.7597 1.11
73a -5.8736 87a 1.1004 1.11
74a -5.7612 83a 0.7597 5.55
74a -5.7612 85a 0.9084 3.55
75a -5.6734 82a 0.6444 1.46
75a -5.6734 85a 0.9084 17.13
76a -5.4109 86a 1.0415 4.23

90 singlet∆E (eV): 5.91Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 22.39
69a -6.3932 84a 0.8052 1.52
70a -6.3633 81a 0.3361 1.42
71a -6.1534 81a 0.3361 1.53
71a -6.1534 87a 1.1004 2.82
71a -6.1534 88a 1.1782 2.07
71a -6.1534 89a 1.2498 1.73
71a -6.1534 92a 1.5484 1.25
72a -6.0815 87a 1.1004 4.88
72a -6.0815 88a 1.1782 3.69

91 singlet∆E (eV): 5.92Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 5.85
69a -6.3932 89a 1.2498 1.07
70a -6.3633 83a 0.7597 1.64
70a -6.3633 85a 0.9084 1.6
70a -6.3633 90a 1.3074 1.49
71a -6.1534 90a 1.3074 1
72a -6.0815 84a 0.8052 1.69
72a -6.0815 87a 1.1004 1.38
72a -6.0815 88a 1.1782 1.31
72a -6.0815 89a 1.2498 1.33

92 singlet∆E (eV): 5.93Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 14.93
70a -6.3633 84a 0.8052 1.01
72a -6.0815 87a 1.1004 1.14
72a -6.0815 88a 1.1782 1.01
73a -5.8736 82a 0.6444 1.5
73a -5.8736 90a 1.3074 1.1
74a -5.7612 82a 0.6444 1.89
74a -5.7612 84a 0.8052 14.48
74a -5.7612 85a 0.9084 1.38
75a -5.6734 82a 0.6444 5.56

93 singlet∆E (eV): 5.96Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 88a 1.1782 1.01
69a -6.3932 89a 1.2498 1.59
70a -6.3633 83a 0.7597 2.88
70a -6.3633 85a 0.9084 4.14
70a -6.3633 89a 1.2498 1.09
70a -6.3633 90a 1.3074 2.82
71a -6.1534 87a 1.1004 2.52
71a -6.1534 89a 1.2498 2.14
71a -6.1534 90a 1.3074 2.06
71a -6.1534 92a 1.5484 1.01

94 singlet∆E (eV): 5.96Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 1.07
70a -6.3633 81a 0.3361 1.9
71a -6.1534 87a 1.1004 2.52
72a -6.0815 90a 1.3074 4.34
73a -5.8736 82a 0.6444 1.67
73a -5.8736 83a 0.7597 9.69
73a -5.8736 84a 0.8052 5.25
73a -5.8736 85a 0.9084 4.79
74a -5.7612 83a 0.7597 1.53
74a -5.7612 87a 1.1004 7.24

95 singlet∆E (eV): 5.98Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 3.35
69a -6.3932 83a 0.7597 5.75
69a -6.3932 85a 0.9084 7.17
69a -6.3932 90a 1.3074 2.17
70a -6.3633 81a 0.3361 2.73
70a -6.3633 83a 0.7597 2.11
70a -6.3633 85a 0.9084 3.85
70a -6.3633 88a 1.1782 3.96
70a -6.3633 89a 1.2498 7.79
70a -6.3633 90a 1.3074 3.98

96 singlet∆E (eV): 5.98Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 83a 0.7597 1.24
74a -5.7612 83a 0.7597 2.14
74a -5.7612 85a 0.9084 17.11
74a -5.7612 87a 1.1004 1.41
75a -5.6734 86a 1.0415 1.04
75a -5.6734 87a 1.1004 2.43
76a -5.4109 86a 1.0415 1.29
76a -5.4109 87a 1.1004 2.93
76a -5.4109 89a 1.2498 4.67
78a -4.7010 96a 1.9857 5.69

97 singlet∆E (eV): 6.00Osc. strength : 6.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 83a 0.7597 9.97
73a -5.8736 84a 0.8052 3.32
74a -5.7612 82a 0.6444 1.35
74a -5.7612 85a 0.9084 3.38
74a -5.7612 89a 1.2498 1.31
75a -5.6734 87a 1.1004 18.24
76a -5.4109 85a 0.9084 1.65
76a -5.4109 86a 1.0415 1.58
76a -5.4109 89a 1.2498 3.7
76a -5.4109 90a 1.3074 6.28

98 singlet∆E (eV): 6.01Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 83a 0.7597 1.4
73a -5.8736 84a 0.8052 2.96
75a -5.6734 87a 1.1004 1.83
76a -5.4109 90a 1.3074 1.36
77a -4.7064 91a 1.4518 4.27
77a -4.7064 93a 1.5905 1.28
77a -4.7064 96a 1.9857 8.09
77a -4.7064 101a 2.4117 2.17
78a -4.7010 96a 1.9857 8.19
79a -4.6655 93a 1.5905 1.37

99 singlet∆E (eV): 6.02Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 87a 1.1004 1.31
72a -6.0815 90a 1.3074 1.16
73a -5.8736 83a 0.7597 3.02
74a -5.7612 87a 1.1004 4.86
75a -5.6734 85a 0.9084 2.29
75a -5.6734 86a 1.0415 3.02
75a -5.6734 87a 1.1004 3.5
76a -5.4109 88a 1.1782 9.27
76a -5.4109 89a 1.2498 15.41
76a -5.4109 90a 1.3074 5.65

100 singlet∆E (eV): 6.02Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 1.98
69a -6.3932 85a 0.9084 2.9
69a -6.3932 88a 1.1782 1.5
69a -6.3932 89a 1.2498 2.57
69a -6.3932 92a 1.5484 1.41
70a -6.3633 85a 0.9084 1.11
70a -6.3633 90a 1.3074 1.71
72a -6.0815 90a 1.3074 1.44
73a -5.8736 83a 0.7597 5.99
74a -5.7612 85a 0.9084 9.72

101 singlet∆E (eV): 6.04Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 90a 1.3074 1.5
70a -6.3633 87a 1.1004 1.56
73a -5.8736 83a 0.7597 1.95
74a -5.7612 87a 1.1004 3.64
75a -5.6734 85a 0.9084 1.53
75a -5.6734 86a 1.0415 6.58
75a -5.6734 87a 1.1004 9.09
76a -5.4109 88a 1.1782 6.46
76a -5.4109 89a 1.2498 10.92
76a -5.4109 90a 1.3074 16.47

102 singlet∆E (eV): 6.06Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 2.19
69a -6.3932 85a 0.9084 4.11
69a -6.3932 88a 1.1782 1.89
69a -6.3932 89a 1.2498 2.02
69a -6.3932 91a 1.4518 1.24
71a -6.1534 84a 0.8052 1.85
72a -6.0815 82a 0.6444 3.12
72a -6.0815 84a 0.8052 3.82
73a -5.8736 85a 0.9084 1.23
74a -5.7612 85a 0.9084 1.28

103 singlet∆E (eV): 6.07Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 1.06
72a -6.0815 82a 0.6444 1.89
73a -5.8736 87a 1.1004 2.77
73a -5.8736 88a 1.1782 1.01
74a -5.7612 85a 0.9084 2.48
74a -5.7612 90a 1.3074 2.23
75a -5.6734 85a 0.9084 1.24
75a -5.6734 86a 1.0415 1.31
76a -5.4109 88a 1.1782 8.81
76a -5.4109 90a 1.3074 1.26

104 singlet∆E (eV): 6.07Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 87a 1.1004 1.43
74a -5.7612 87a 1.1004 1.02
75a -5.6734 86a 1.0415 2.85
76a -5.4109 93a 1.5905 2.91
77a -4.7064 96a 1.9857 4.59
78a -4.7010 91a 1.4518 1.04
78a -4.7010 96a 1.9857 3.47
78a -4.7010 101a 2.4117 1.06
79a -4.6655 94a 1.7055 6
79a -4.6655 98a 2.2645 2.34

105 singlet∆E (eV): 6.09Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 81a 0.3361 2.59
71a -6.1534 82a 0.6444 1.36
71a -6.1534 83a 0.7597 1.37
71a -6.1534 90a 1.3074 1.63
72a -6.0815 82a 0.6444 18.74
72a -6.0815 83a 0.7597 2.97
72a -6.0815 84a 0.8052 9.42
73a -5.8736 85a 0.9084 1.62
73a -5.8736 87a 1.1004 4.56
73a -5.8736 88a 1.1782 1.01

106 singlet∆E (eV): 6.10Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 81a 0.3361 1.52
71a -6.1534 81a 0.3361 7.57
71a -6.1534 83a 0.7597 1.17
71a -6.1534 84a 0.8052 1.16
71a -6.1534 86a 1.0415 2.64
72a -6.0815 82a 0.6444 27.49
73a -5.8736 82a 0.6444 1.19
73a -5.8736 87a 1.1004 2.52
74a -5.7612 86a 1.0415 4.35
74a -5.7612 87a 1.1004 1.45

107 singlet∆E (eV): 6.12Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 2.64
69a -6.3932 90a 1.3074 1.48
70a -6.3633 81a 0.3361 4.13
70a -6.3633 83a 0.7597 2.8
70a -6.3633 85a 0.9084 9.11
70a -6.3633 87a 1.1004 11.54
70a -6.3633 90a 1.3074 5.05
71a -6.1534 82a 0.6444 10.16
71a -6.1534 87a 1.1004 1.33
72a -6.0815 81a 0.3361 1.64

108 singlet∆E (eV): 6.13Osc. strength : 6.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 81a 0.3361 1.05
70a -6.3633 83a 0.7597 2.24
70a -6.3633 85a 0.9084 2.68
70a -6.3633 87a 1.1004 4.87
70a -6.3633 90a 1.3074 1.33
71a -6.1534 81a 0.3361 1.1
71a -6.1534 82a 0.6444 23.85
72a -6.0815 81a 0.3361 2.83
72a -6.0815 83a 0.7597 1.43
72a -6.0815 84a 0.8052 4.11

109 singlet∆E (eV): 6.13Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 1.8
70a -6.3633 85a 0.9084 1.02
70a -6.3633 87a 1.1004 1.4
71a -6.1534 82a 0.6444 8.11
72a -6.0815 81a 0.3361 1.23
72a -6.0815 84a 0.8052 1.84
72a -6.0815 85a 0.9084 1.43
75a -5.6734 86a 1.0415 1.74
75a -5.6734 88a 1.1782 1.77
77a -4.7064 94a 1.7055 1.17

110 singlet∆E (eV): 6.15Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 1.44
70a -6.3633 83a 0.7597 2.96
71a -6.1534 81a 0.3361 1.11
71a -6.1534 84a 0.8052 1.36
72a -6.0815 82a 0.6444 3
72a -6.0815 84a 0.8052 2.78
73a -5.8736 84a 0.8052 1.14
73a -5.8736 85a 0.9084 2.65
74a -5.7612 85a 0.9084 1.54
74a -5.7612 90a 1.3074 4.58

111 singlet∆E (eV): 6.15Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 90a 1.3074 1.7
75a -5.6734 86a 1.0415 3.96
75a -5.6734 90a 1.3074 1.52
76a -5.4109 90a 1.3074 1.31
77a -4.7064 92a 1.5484 2.27
77a -4.7064 94a 1.7055 10.13
77a -4.7064 96a 1.9857 3.69
77a -4.7064 97a 2.0549 22.29
77a -4.7064 99a 2.3596 4.93
77a -4.7064 100a 2.3811 2.56

112 singlet∆E (eV): 6.15Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 3.16
69a -6.3932 88a 1.1782 1.02
69a -6.3932 90a 1.3074 1.95
69a -6.3932 92a 1.5484 1.02
70a -6.3633 81a 0.3361 1.46
71a -6.1534 82a 0.6444 1.99
72a -6.0815 82a 0.6444 5.43
73a -5.8736 85a 0.9084 1.15
73a -5.8736 86a 1.0415 1.54
73a -5.8736 87a 1.1004 1.1

113 singlet∆E (eV): 6.17Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 87a 1.1004 2.8
74a -5.7612 90a 1.3074 2.59
75a -5.6734 86a 1.0415 6.75
75a -5.6734 88a 1.1782 1.45
77a -4.7064 97a 2.0549 1.58
78a -4.7010 96a 1.9857 1.82
79a -4.6655 96a 1.9857 14.75
79a -4.6655 97a 2.0549 2.4
80a -4.3488 98a 2.2645 1.82
80a -4.3488 99a 2.3596 17.66

114 singlet∆E (eV): 6.19Osc. strength : 8.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 13.39
69a -6.3932 85a 0.9084 6.92
69a -6.3932 87a 1.1004 6.02
69a -6.3932 90a 1.3074 2.35
70a -6.3633 83a 0.7597 1.91
70a -6.3633 87a 1.1004 3.33
71a -6.1534 82a 0.6444 3.55
72a -6.0815 83a 0.7597 1.78
73a -5.8736 84a 0.8052 1.44
73a -5.8736 85a 0.9084 2.84

115 singlet∆E (eV): 6.20Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 82a 0.6444 2.79
73a -5.8736 84a 0.8052 2.09
73a -5.8736 85a 0.9084 2.35
73a -5.8736 86a 1.0415 1.61
73a -5.8736 89a 1.2498 1.28
74a -5.7612 86a 1.0415 26.27
74a -5.7612 87a 1.1004 1.63
74a -5.7612 89a 1.2498 4.45
74a -5.7612 90a 1.3074 3.36
75a -5.6734 88a 1.1782 5.88

116 singlet∆E (eV): 6.20Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 1.72
70a -6.3633 87a 1.1004 1.16
72a -6.0815 83a 0.7597 2.03
72a -6.0815 85a 0.9084 1.51
73a -5.8736 89a 1.2498 1.77
74a -5.7612 86a 1.0415 17.16
74a -5.7612 90a 1.3074 2.48
75a -5.6734 89a 1.2498 1.25
75a -5.6734 90a 1.3074 3.86
75a -5.6734 91a 1.4518 1.48

117 singlet∆E (eV): 6.21Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 85a 0.9084 1.29
70a -6.3633 82a 0.6444 1.03
72a -6.0815 83a 0.7597 2.86
73a -5.8736 85a 0.9084 8.7
73a -5.8736 87a 1.1004 1.65
73a -5.8736 90a 1.3074 1.73
74a -5.7612 85a 0.9084 1.34
74a -5.7612 86a 1.0415 2.69
74a -5.7612 87a 1.1004 2.47
75a -5.6734 86a 1.0415 2.74

118 singlet∆E (eV): 6.22Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 6.06
69a -6.3932 85a 0.9084 1.82
69a -6.3932 87a 1.1004 3.46
70a -6.3633 82a 0.6444 1.32
71a -6.1534 82a 0.6444 4.68
72a -6.0815 83a 0.7597 13.06
72a -6.0815 85a 0.9084 4.99
73a -5.8736 85a 0.9084 4.66
74a -5.7612 86a 1.0415 1.52
74a -5.7612 87a 1.1004 1.01

119 singlet∆E (eV): 6.23Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 82a 0.6444 2.29
72a -6.0815 83a 0.7597 5.62
72a -6.0815 85a 0.9084 6.94
73a -5.8736 86a 1.0415 3.33
73a -5.8736 89a 1.2498 1.05
73a -5.8736 90a 1.3074 1.09
74a -5.7612 86a 1.0415 5.38
74a -5.7612 88a 1.1782 2.56
75a -5.6734 88a 1.1782 7.37
75a -5.6734 89a 1.2498 3.85

120 singlet∆E (eV): 6.24Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 83a 0.7597 1.13
71a -6.1534 84a 0.8052 4.87
72a -6.0815 84a 0.8052 7.19
72a -6.0815 85a 0.9084 1.51
73a -5.8736 85a 0.9084 2.38
73a -5.8736 86a 1.0415 6.33
74a -5.7612 87a 1.1004 4.99
74a -5.7612 89a 1.2498 8.79
75a -5.6734 89a 1.2498 3.4
76a -5.4109 91a 1.4518 4.56

121 singlet∆E (eV): 6.25Osc. strength : 6.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.0815 83a 0.7597 3.92
72a -6.0815 84a 0.8052 6.49
72a -6.0815 85a 0.9084 4.03
73a -5.8736 83a 0.7597 1.01
73a -5.8736 85a 0.9084 1.16
73a -5.8736 86a 1.0415 1.39
73a -5.8736 87a 1.1004 2.73
74a -5.7612 87a 1.1004 2.76
75a -5.6734 88a 1.1782 12.14
76a -5.4109 90a 1.3074 3.92

122 singlet∆E (eV): 6.25Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 1.24
71a -6.1534 83a 0.7597 3.03
71a -6.1534 84a 0.8052 5.36
72a -6.0815 82a 0.6444 1.32
72a -6.0815 84a 0.8052 3.98
72a -6.0815 85a 0.9084 1.69
72a -6.0815 86a 1.0415 1.53
73a -5.8736 86a 1.0415 4.29
73a -5.8736 87a 1.1004 11.8
74a -5.7612 85a 0.9084 1.19

123 singlet∆E (eV): 6.26Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 2.21
70a -6.3633 82a 0.6444 1.61
71a -6.1534 83a 0.7597 3.97
72a -6.0815 84a 0.8052 12.75
73a -5.8736 86a 1.0415 4.79
73a -5.8736 87a 1.1004 1.66
73a -5.8736 89a 1.2498 1.42
74a -5.7612 85a 0.9084 3.09
74a -5.7612 88a 1.1782 8.16
74a -5.7612 90a 1.3074 5.06

124 singlet∆E (eV): 6.26Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 1.54
70a -6.3633 82a 0.6444 1.15
70a -6.3633 87a 1.1004 1.44
71a -6.1534 83a 0.7597 7.8
71a -6.1534 84a 0.8052 3.53
71a -6.1534 85a 0.9084 2.41
72a -6.0815 84a 0.8052 4.05
73a -5.8736 85a 0.9084 2.26
73a -5.8736 88a 1.1782 2.66
74a -5.7612 86a 1.0415 2.31

125 singlet∆E (eV): 6.28Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 82a 0.6444 2.06
70a -6.3633 83a 0.7597 1.06
71a -6.1534 83a 0.7597 3.23
71a -6.1534 84a 0.8052 13.04
72a -6.0815 83a 0.7597 2.19
72a -6.0815 84a 0.8052 4.55
72a -6.0815 85a 0.9084 1.78
73a -5.8736 85a 0.9084 1.08
73a -5.8736 87a 1.1004 4.53
74a -5.7612 87a 1.1004 1.22

126 singlet∆E (eV): 6.29Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 83a 0.7597 1.4
72a -6.0815 85a 0.9084 1.34
73a -5.8736 86a 1.0415 1.14
74a -5.7612 88a 1.1782 1.3
77a -4.7064 94a 1.7055 1.93
77a -4.7064 99a 2.3596 16.28
77a -4.7064 101a 2.4117 5.01
78a -4.7010 95a 1.7668 8.97
78a -4.7010 97a 2.0549 17.29
78a -4.7010 98a 2.2645 5.88

127 singlet∆E (eV): 6.29Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 82a 0.6444 4.01
71a -6.1534 83a 0.7597 3.74
71a -6.1534 84a 0.8052 14.55
71a -6.1534 85a 0.9084 2.32
72a -6.0815 85a 0.9084 1.6
73a -5.8736 85a 0.9084 3.76
73a -5.8736 86a 1.0415 9.22
73a -5.8736 87a 1.1004 1.12
74a -5.7612 87a 1.1004 1.41
74a -5.7612 88a 1.1782 12.11

128 singlet∆E (eV): 6.30Osc. strength : 6.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 83a 0.7597 3.94
71a -6.1534 84a 0.8052 2.78
72a -6.0815 83a 0.7597 1.07
72a -6.0815 85a 0.9084 2.73
72a -6.0815 86a 1.0415 1.85
73a -5.8736 85a 0.9084 1.47
73a -5.8736 86a 1.0415 10.9
73a -5.8736 87a 1.1004 4.14
73a -5.8736 88a 1.1782 1.84
75a -5.6734 87a 1.1004 1.18

129 singlet∆E (eV): 6.31Osc. strength : 5.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 83a 0.7597 5.01
71a -6.1534 84a 0.8052 6.13
71a -6.1534 85a 0.9084 2.79
72a -6.0815 84a 0.8052 4.51
72a -6.0815 88a 1.1782 1.4
73a -5.8736 86a 1.0415 4.96
73a -5.8736 87a 1.1004 3.79
74a -5.7612 88a 1.1782 1.46
74a -5.7612 89a 1.2498 3.91
75a -5.6734 88a 1.1782 5.65

130 singlet∆E (eV): 6.32Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 82a 0.6444 1.44
70a -6.3633 84a 0.8052 2.16
71a -6.1534 82a 0.6444 1.51
71a -6.1534 83a 0.7597 4.41
71a -6.1534 84a 0.8052 2.74
71a -6.1534 85a 0.9084 1.91
72a -6.0815 84a 0.8052 3.62
73a -5.8736 86a 1.0415 1.54
73a -5.8736 87a 1.1004 4.39
74a -5.7612 87a 1.1004 1.47

131 singlet∆E (eV): 6.32Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 84a 0.8052 10.15
72a -6.0815 90a 1.3074 1
73a -5.8736 85a 0.9084 3.69
73a -5.8736 86a 1.0415 7.19
73a -5.8736 87a 1.1004 5.12
73a -5.8736 90a 1.3074 2
74a -5.7612 87a 1.1004 4.74
74a -5.7612 89a 1.2498 9.63
75a -5.6734 88a 1.1782 4.02
75a -5.6734 89a 1.2498 8.89

132 singlet∆E (eV): 6.33Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 83a 0.7597 7.09
71a -6.1534 85a 0.9084 3.81
74a -5.7612 90a 1.3074 2.11
76a -5.4109 92a 1.5484 4.02
77a -4.7064 95a 1.7668 8.02
77a -4.7064 97a 2.0549 4.65
77a -4.7064 98a 2.2645 33.58
77a -4.7064 102a 2.7584 2.57
77a -4.7064 106a 3.0174 1.34
78a -4.7010 95a 1.7668 1.51

133 singlet∆E (eV): 6.34Osc. strength : 7.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 83a 0.7597 1.47
73a -5.8736 87a 1.1004 4.02
73a -5.8736 88a 1.1782 1.74
73a -5.8736 90a 1.3074 1.32
74a -5.7612 86a 1.0415 1.52
74a -5.7612 87a 1.1004 2.42
74a -5.7612 89a 1.2498 1.09
74a -5.7612 90a 1.3074 12.98
74a -5.7612 91a 1.4518 1.43
75a -5.6734 89a 1.2498 2.18

134 singlet∆E (eV): 6.35Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 1.01
70a -6.3633 82a 0.6444 47.62
70a -6.3633 83a 0.7597 3.72
70a -6.3633 84a 0.8052 1.27
71a -6.1534 83a 0.7597 1.72
71a -6.1534 85a 0.9084 1.05
71a -6.1534 86a 1.0415 1.17
72a -6.0815 84a 0.8052 1.65
72a -6.0815 85a 0.9084 1.43
72a -6.0815 86a 1.0415 2.91

135 singlet∆E (eV): 6.36Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 82a 0.6444 1.93
72a -6.0815 85a 0.9084 1.18
73a -5.8736 85a 0.9084 1.18
73a -5.8736 88a 1.1782 1.42
73a -5.8736 90a 1.3074 1.74
74a -5.7612 87a 1.1004 1.63
74a -5.7612 88a 1.1782 1.01
74a -5.7612 90a 1.3074 1.09
75a -5.6734 91a 1.4518 1.02
75a -5.6734 93a 1.5905 5.26

136 singlet∆E (eV): 6.38Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 82a 0.6444 3.29
70a -6.3633 83a 0.7597 1.33
70a -6.3633 84a 0.8052 1.5
73a -5.8736 86a 1.0415 1.8
73a -5.8736 88a 1.1782 1.35
73a -5.8736 90a 1.3074 4.16
74a -5.7612 88a 1.1782 2.54
77a -4.7064 98a 2.2645 3.29
77a -4.7064 100a 2.3811 4.43
78a -4.7010 93a 1.5905 1.71

137 singlet∆E (eV): 6.38Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 82a 0.6444 6.95
69a -6.3932 84a 0.8052 2.67
70a -6.3633 82a 0.6444 3
71a -6.1534 84a 0.8052 3.13
72a -6.0815 85a 0.9084 1.04
72a -6.0815 86a 1.0415 1.58
73a -5.8736 86a 1.0415 6.98
73a -5.8736 90a 1.3074 5.06
74a -5.7612 82a 0.6444 1.11
74a -5.7612 88a 1.1782 15.96

138 singlet∆E (eV): 6.38Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 82a 0.6444 1.33
73a -5.8736 87a 1.1004 1.73
73a -5.8736 90a 1.3074 2.22
74a -5.7612 87a 1.1004 1.02
74a -5.7612 90a 1.3074 1.96
75a -5.6734 93a 1.5905 1.2
76a -5.4109 92a 1.5484 1.05
76a -5.4109 93a 1.5905 9.18
76a -5.4109 94a 1.7055 8.72
76a -5.4109 95a 1.7668 1.1

139 singlet∆E (eV): 6.39Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 81a 0.3361 1.05
69a -6.3932 82a 0.6444 51.5
69a -6.3932 84a 0.8052 9.84
69a -6.3932 86a 1.0415 1.37
70a -6.3633 82a 0.6444 2.29
70a -6.3633 83a 0.7597 3.26
70a -6.3633 84a 0.8052 1.72
73a -5.8736 86a 1.0415 2.56
73a -5.8736 88a 1.1782 1.09
74a -5.7612 89a 1.2498 3.67

140 singlet∆E (eV): 6.40Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 84a 0.8052 1.63
70a -6.3633 83a 0.7597 1.47
70a -6.3633 84a 0.8052 2.62
71a -6.1534 83a 0.7597 1.62
71a -6.1534 85a 0.9084 3.95
72a -6.0815 88a 1.1782 2.67
73a -5.8736 84a 0.8052 1.06
73a -5.8736 85a 0.9084 1.37
73a -5.8736 87a 1.1004 2.23
73a -5.8736 88a 1.1782 38.44

141 singlet∆E (eV): 6.42Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 84a 0.8052 6.34
71a -6.1534 84a 0.8052 3.28
71a -6.1534 86a 1.0415 1.95
71a -6.1534 87a 1.1004 1.23
71a -6.1534 88a 1.1782 1.29
73a -5.8736 84a 0.8052 1.36
73a -5.8736 86a 1.0415 1.85
73a -5.8736 88a 1.1782 1.87
73a -5.8736 89a 1.2498 6.06
73a -5.8736 90a 1.3074 12.99

142 singlet∆E (eV): 6.42Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 82a 0.6444 2.06
70a -6.3633 83a 0.7597 4.11
70a -6.3633 85a 0.9084 2.04
72a -6.0815 84a 0.8052 1.56
73a -5.8736 89a 1.2498 2.93
73a -5.8736 90a 1.3074 1.48
75a -5.6734 91a 1.4518 10.24
76a -5.4109 94a 1.7055 2.41
77a -4.7064 96a 1.9857 6.79
77a -4.7064 98a 2.2645 2.6

143 singlet∆E (eV): 6.43Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 82a 0.6444 2.94
69a -6.3932 83a 0.7597 2.82
70a -6.3633 83a 0.7597 8.73
70a -6.3633 85a 0.9084 3.44
71a -6.1534 88a 1.1782 1.61
72a -6.0815 86a 1.0415 2.64
72a -6.0815 88a 1.1782 1.33
73a -5.8736 90a 1.3074 7.76
74a -5.7612 89a 1.2498 1.25
75a -5.6734 89a 1.2498 1.04

144 singlet∆E (eV): 6.44Osc. strength : 5.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 1.85
69a -6.3932 83a 0.7597 3.62
69a -6.3932 84a 0.8052 4.29
69a -6.3932 85a 0.9084 1.76
70a -6.3633 82a 0.6444 2.19
70a -6.3633 83a 0.7597 16.54
70a -6.3633 85a 0.9084 3.57
70a -6.3633 90a 1.3074 1.17
71a -6.1534 86a 1.0415 1.8
72a -6.0815 87a 1.1004 1.79

145 singlet∆E (eV): 6.46Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 2.36
69a -6.3932 84a 0.8052 1.38
70a -6.3633 84a 0.8052 44.53
73a -5.8736 89a 1.2498 7.81
73a -5.8736 90a 1.3074 5.05
74a -5.7612 93a 1.5905 1.16
75a -5.6734 90a 1.3074 2.32
75a -5.6734 93a 1.5905 6.64
80a -4.3488 103a 2.8023 1.28

146 singlet∆E (eV): 6.47Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 1.48
69a -6.3932 82a 0.6444 4.61
69a -6.3932 84a 0.8052 11.02
70a -6.3633 81a 0.3361 1.27
70a -6.3633 83a 0.7597 2.37
70a -6.3633 85a 0.9084 1.72
73a -5.8736 89a 1.2498 1.08
74a -5.7612 92a 1.5484 1.57
74a -5.7612 93a 1.5905 1.24
75a -5.6734 94a 1.7055 3.17

147 singlet∆E (eV): 6.47Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 1.55
69a -6.3932 82a 0.6444 2.53
69a -6.3932 83a 0.7597 1.05
69a -6.3932 84a 0.8052 11.89
70a -6.3633 82a 0.6444 3.39
70a -6.3633 83a 0.7597 1.97
71a -6.1534 86a 1.0415 4.49
72a -6.0815 86a 1.0415 1.18
73a -5.8736 88a 1.1782 14.05
73a -5.8736 89a 1.2498 12.08

148 singlet∆E (eV): 6.48Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 4.87
69a -6.3932 84a 0.8052 4.06
69a -6.3932 85a 0.9084 1.44
70a -6.3633 82a 0.6444 2.59
70a -6.3633 83a 0.7597 3.09
70a -6.3633 84a 0.8052 1.56
72a -6.0815 86a 1.0415 2.33
72a -6.0815 87a 1.1004 2.36
73a -5.8736 89a 1.2498 9.94
73a -5.8736 90a 1.3074 4.85

149 singlet∆E (eV): 6.49Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 81a 0.3361 1.14
69a -6.3932 82a 0.6444 1.54
69a -6.3932 84a 0.8052 2.64
70a -6.3633 84a 0.8052 3.22
72a -6.0815 86a 1.0415 1.62
73a -5.8736 89a 1.2498 1.46
73a -5.8736 90a 1.3074 5.82
75a -5.6734 93a 1.5905 4.48
75a -5.6734 94a 1.7055 1.22
76a -5.4109 93a 1.5905 1.75

150 singlet∆E (eV): 6.50Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 82a 0.6444 2.31
69a -6.3932 83a 0.7597 20.88
69a -6.3932 84a 0.8052 3.45
69a -6.3932 85a 0.9084 17.94
69a -6.3932 87a 1.1004 5.96
69a -6.3932 88a 1.1782 1.15
70a -6.3633 83a 0.7597 3.75
70a -6.3633 85a 0.9084 3.7
70a -6.3633 87a 1.1004 2.34
75a -5.6734 91a 1.4518 5.34

151 singlet∆E (eV): 6.51Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 1.23
71a -6.1534 86a 1.0415 1.37
72a -6.0815 86a 1.0415 2.43
74a -5.7612 92a 1.5484 1.2
75a -5.6734 91a 1.4518 2.17
75a -5.6734 92a 1.5484 2.71
75a -5.6734 93a 1.5905 6.21
76a -5.4109 94a 1.7055 4.57
76a -5.4109 95a 1.7668 2.91
77a -4.7064 96a 1.9857 1.48

152 singlet∆E (eV): 6.51Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 84a 0.8052 3.48
70a -6.3633 82a 0.6444 1.48
71a -6.1534 82a 0.6444 1.49
71a -6.1534 86a 1.0415 4.98
71a -6.1534 88a 1.1782 3.88
71a -6.1534 89a 1.2498 6.67
72a -6.0815 86a 1.0415 31.25
72a -6.0815 88a 1.1782 1.05
72a -6.0815 90a 1.3074 3.16
73a -5.8736 90a 1.3074 2.51

153 singlet∆E (eV): 6.52Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 5.05
69a -6.3932 84a 0.8052 5.97
69a -6.3932 85a 0.9084 1.65
73a -5.8736 92a 1.5484 1.63
74a -5.7612 91a 1.4518 9.99
74a -5.7612 92a 1.5484 1.51
74a -5.7612 93a 1.5905 3.17
75a -5.6734 90a 1.3074 1.02
75a -5.6734 91a 1.4518 3.97
75a -5.6734 93a 1.5905 8.43

154 singlet∆E (eV): 6.52Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 84a 0.8052 2.18
74a -5.7612 91a 1.4518 1.05
75a -5.6734 93a 1.5905 2.82
77a -4.7064 98a 2.2645 4.53
77a -4.7064 99a 2.3596 5.15
77a -4.7064 100a 2.3811 5.17
78a -4.7010 97a 2.0549 2.08
78a -4.7010 98a 2.2645 17.1
78a -4.7010 99a 2.3596 12.91
78a -4.7010 100a 2.3811 24.51

155 singlet∆E (eV): 6.53Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 83a 0.7597 1.09
71a -6.1534 85a 0.9084 2.58
71a -6.1534 86a 1.0415 3.01
71a -6.1534 90a 1.3074 1.29
72a -6.0815 87a 1.1004 2.1
72a -6.0815 89a 1.2498 2.52
73a -5.8736 87a 1.1004 1.12
73a -5.8736 89a 1.2498 1.05
73a -5.8736 92a 1.5484 2.66
74a -5.7612 91a 1.4518 34.73

156 singlet∆E (eV): 6.53Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 84a 0.8052 1.9
70a -6.3633 82a 0.6444 2.02
70a -6.3633 84a 0.8052 1.22
71a -6.1534 86a 1.0415 15.14
71a -6.1534 88a 1.1782 1.06
71a -6.1534 90a 1.3074 2.3
72a -6.0815 86a 1.0415 2.22
72a -6.0815 87a 1.1004 2.07
72a -6.0815 88a 1.1782 2.82
72a -6.0815 89a 1.2498 9.88

157 singlet∆E (eV): 6.54Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 82a 0.6444 1.44
72a -6.0815 86a 1.0415 8.07
72a -6.0815 89a 1.2498 1.04
73a -5.8736 91a 1.4518 1.02
74a -5.7612 90a 1.3074 1.04
74a -5.7612 91a 1.4518 4.29
75a -5.6734 89a 1.2498 2.31
75a -5.6734 91a 1.4518 5.3
75a -5.6734 93a 1.5905 2.44
75a -5.6734 94a 1.7055 2.63

158 singlet∆E (eV): 6.56Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7612 91a 1.4518 2.04
75a -5.6734 91a 1.4518 2.34
75a -5.6734 92a 1.5484 1.47
75a -5.6734 93a 1.5905 3.39
75a -5.6734 95a 1.7668 1.09
76a -5.4109 94a 1.7055 5.07
76a -5.4109 95a 1.7668 2.45
77a -4.7064 97a 2.0549 1.76
77a -4.7064 99a 2.3596 5.58
77a -4.7064 100a 2.3811 37.95

159 singlet∆E (eV): 6.56Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 86a 1.0415 2.76
72a -6.0815 88a 1.1782 1.33
73a -5.8736 89a 1.2498 3.3
73a -5.8736 91a 1.4518 1.45
74a -5.7612 91a 1.4518 5.58
74a -5.7612 92a 1.5484 1.31
74a -5.7612 93a 1.5905 5.91
75a -5.6734 91a 1.4518 4.56
75a -5.6734 92a 1.5484 13.72
75a -5.6734 93a 1.5905 5.84

160 singlet∆E (eV): 6.58Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 86a 1.0415 1.65
72a -6.0815 87a 1.1004 1.37
72a -6.0815 89a 1.2498 1.26
73a -5.8736 88a 1.1782 3.17
73a -5.8736 89a 1.2498 2.9
73a -5.8736 91a 1.4518 2.15
74a -5.7612 91a 1.4518 5.19
74a -5.7612 92a 1.5484 4.38
74a -5.7612 93a 1.5905 44.03
74a -5.7612 95a 1.7668 3.81

161 singlet∆E (eV): 6.58Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 85a 0.9084 1.13
71a -6.1534 87a 1.1004 6.84
72a -6.0815 85a 0.9084 1.7
73a -5.8736 89a 1.2498 2.91
73a -5.8736 91a 1.4518 9.38
73a -5.8736 93a 1.5905 4.59
73a -5.8736 95a 1.7668 1.25
74a -5.7612 92a 1.5484 17.99
74a -5.7612 93a 1.5905 1.39
75a -5.6734 92a 1.5484 11.17

162 singlet∆E (eV): 6.59Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 85a 0.9084 1.68
71a -6.1534 83a 0.7597 4.14
71a -6.1534 85a 0.9084 10.47
71a -6.1534 86a 1.0415 13.01
71a -6.1534 87a 1.1004 17.38
71a -6.1534 88a 1.1782 1.33
71a -6.1534 89a 1.2498 1.69
71a -6.1534 90a 1.3074 1.73
72a -6.0815 85a 0.9084 2.88
72a -6.0815 87a 1.1004 8.96

163 singlet∆E (eV): 6.60Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 85a 0.9084 2.38
70a -6.3633 85a 0.9084 5.58
70a -6.3633 87a 1.1004 1.26
71a -6.1534 84a 0.8052 1.44
71a -6.1534 85a 0.9084 4.52
71a -6.1534 86a 1.0415 1.49
71a -6.1534 87a 1.1004 1.37
72a -6.0815 84a 0.8052 1.23
72a -6.0815 85a 0.9084 2.13
72a -6.0815 86a 1.0415 4.8

164 singlet∆E (eV): 6.61Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 86a 1.0415 1.09
74a -5.7612 91a 1.4518 1.25
75a -5.6734 93a 1.5905 1.94
76a -5.4109 94a 1.7055 1.47
76a -5.4109 95a 1.7668 1.55
78a -4.7010 101a 2.4117 1.16
79a -4.6655 101a 2.4117 18.65
80a -4.3488 102a 2.7584 1.98
80a -4.3488 103a 2.8023 17.11
80a -4.3488 104a 2.8808 29.15

165 singlet∆E (eV): 6.62Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 1.87
70a -6.3633 85a 0.9084 3.85
71a -6.1534 87a 1.1004 8.87
71a -6.1534 89a 1.2498 2.57
72a -6.0815 85a 0.9084 6.96
72a -6.0815 87a 1.1004 3.56
72a -6.0815 88a 1.1782 2.48
72a -6.0815 89a 1.2498 2.13
72a -6.0815 90a 1.3074 2.23
73a -5.8736 90a 1.3074 2.91

166 singlet∆E (eV): 6.63Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1937 81a 0.3361 1.21
69a -6.3932 87a 1.1004 1.64
70a -6.3633 87a 1.1004 2.43
71a -6.1534 84a 0.8052 1.48
71a -6.1534 87a 1.1004 1.68
72a -6.0815 85a 0.9084 3.19
72a -6.0815 88a 1.1782 4.4
73a -5.8736 91a 1.4518 14.43
74a -5.7612 92a 1.5484 2.23
74a -5.7612 93a 1.5905 1.33

167 singlet∆E (eV): 6.66Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 86a 1.0415 1.13
70a -6.3633 87a 1.1004 2.21
70a -6.3633 90a 1.3074 1.6
71a -6.1534 84a 0.8052 1.37
71a -6.1534 88a 1.1782 5.03
72a -6.0815 86a 1.0415 1.24
72a -6.0815 88a 1.1782 3.78
72a -6.0815 89a 1.2498 1.13
72a -6.0815 90a 1.3074 3.25
73a -5.8736 93a 1.5905 22.78

168 singlet∆E (eV): 6.66Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8736 91a 1.4518 1.12
73a -5.8736 92a 1.5484 3.62
73a -5.8736 93a 1.5905 28.26
74a -5.7612 88a 1.1782 1.2
74a -5.7612 92a 1.5484 5.07
75a -5.6734 94a 1.7055 1.94
76a -5.4109 97a 2.0549 1.2
78a -4.7010 101a 2.4117 2.1
80a -4.3488 102a 2.7584 5.82
80a -4.3488 104a 2.8808 1.37

169 singlet∆E (eV): 6.67Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 88a 1.1782 1.35
71a -6.1534 83a 0.7597 1.62
71a -6.1534 85a 0.9084 6.4
71a -6.1534 86a 1.0415 7.76
71a -6.1534 88a 1.1782 6.52
71a -6.1534 89a 1.2498 3.38
71a -6.1534 90a 1.3074 1.42
72a -6.0815 82a 0.6444 1.17
72a -6.0815 88a 1.1782 24.84
72a -6.0815 90a 1.3074 1.51

170 singlet∆E (eV): 6.69Osc. strength : 9.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 2.15
71a -6.1534 86a 1.0415 2.19
71a -6.1534 90a 1.3074 1.14
72a -6.0815 88a 1.1782 3.33
73a -5.8736 91a 1.4518 7.96
73a -5.8736 93a 1.5905 2.11
74a -5.7612 92a 1.5484 4.74
75a -5.6734 92a 1.5484 1.79
75a -5.6734 94a 1.7055 1.54
76a -5.4109 95a 1.7668 4.62

171 singlet∆E (eV): 6.69Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 87a 1.1004 1.16
71a -6.1534 86a 1.0415 2.68
71a -6.1534 89a 1.2498 1.11
72a -6.0815 86a 1.0415 1.21
72a -6.0815 88a 1.1782 4.46
73a -5.8736 91a 1.4518 1.26
73a -5.8736 92a 1.5484 1.38
73a -5.8736 93a 1.5905 2.01
74a -5.7612 89a 1.2498 1.23
74a -5.7612 92a 1.5484 11.5

172 singlet∆E (eV): 6.70Osc. strength : 7.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 83a 0.7597 1.53
67a -7.3052 85a 0.9084 1.19
69a -6.3932 87a 1.1004 10.55
70a -6.3633 85a 0.9084 13.78
70a -6.3633 87a 1.1004 16.84
70a -6.3633 89a 1.2498 1.45
70a -6.3633 90a 1.3074 2.39
71a -6.1534 86a 1.0415 1.63
71a -6.1534 88a 1.1782 1.83
71a -6.1534 89a 1.2498 3.07

173 singlet∆E (eV): 6.71Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1937 81a 0.3361 1.23
71a -6.1534 88a 1.1782 2.61
73a -5.8736 91a 1.4518 1.76
73a -5.8736 93a 1.5905 2.01
75a -5.6734 94a 1.7055 17.37
76a -5.4109 95a 1.7668 3.95
76a -5.4109 96a 1.9857 1.98
76a -5.4109 97a 2.0549 1.88
78a -4.7010 101a 2.4117 1.87
79a -4.6655 98a 2.2645 1.12

174 singlet∆E (eV): 6.72Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1937 81a 0.3361 1.13
70a -6.3633 85a 0.9084 1.46
70a -6.3633 86a 1.0415 1.71
70a -6.3633 87a 1.1004 2.1
71a -6.1534 88a 1.1782 29.63
72a -6.0815 85a 0.9084 1.5
72a -6.0815 86a 1.0415 4.68
72a -6.0815 89a 1.2498 1.41
72a -6.0815 90a 1.3074 7.69
72a -6.0815 93a 1.5905 2.93

175 singlet∆E (eV): 6.73Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.3633 86a 1.0415 1.08
70a -6.3633 87a 1.1004 1.52
71a -6.1534 88a 1.1782 1.17
71a -6.1534 90a 1.3074 3.78
72a -6.0815 88a 1.1782 1.87
72a -6.0815 89a 1.2498 1.47
73a -5.8736 89a 1.2498 1.24
73a -5.8736 91a 1.4518 1.17
73a -5.8736 92a 1.5484 4.94
73a -5.8736 94a 1.7055 1.91

176 singlet∆E (eV): 6.73Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7064 99a 2.3596 3.31
77a -4.7064 102a 2.7584 6.8
77a -4.7064 103a 2.8023 3.79
77a -4.7064 105a 2.9658 1.51
78a -4.7010 98a 2.2645 4.61
78a -4.7010 99a 2.3596 13.51
78a -4.7010 100a 2.3811 1.55
78a -4.7010 101a 2.4117 3.7
78a -4.7010 102a 2.7584 16.67
78a -4.7010 103a 2.8023 11.69

177 singlet∆E (eV): 6.74Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 87a 1.1004 1.42
70a -6.3633 85a 0.9084 2
70a -6.3633 86a 1.0415 5.69
70a -6.3633 90a 1.3074 3.97
71a -6.1534 87a 1.1004 1.43
71a -6.1534 89a 1.2498 3.97
71a -6.1534 90a 1.3074 1.26
72a -6.0815 87a 1.1004 2.86
72a -6.0815 89a 1.2498 12.25
72a -6.0815 90a 1.3074 5.49

178 singlet∆E (eV): 6.75Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 85a 0.9084 2.99
69a -6.3932 87a 1.1004 2.96
69a -6.3932 90a 1.3074 3.11
70a -6.3633 87a 1.1004 3.14
71a -6.1534 90a 1.3074 2.57
72a -6.0815 89a 1.2498 3.72
76a -5.4109 96a 1.9857 1.49
77a -4.7064 98a 2.2645 3.2
77a -4.7064 99a 2.3596 6.46
77a -4.7064 100a 2.3811 2.1

179 singlet∆E (eV): 6.75Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 85a 0.9084 1.54
68a -7.1937 87a 1.1004 1.17
69a -6.3932 85a 0.9084 9.96
69a -6.3932 87a 1.1004 9.47
69a -6.3932 88a 1.1782 2.04
69a -6.3932 89a 1.2498 2.62
69a -6.3932 90a 1.3074 2.91
70a -6.3633 84a 0.8052 1.09
70a -6.3633 85a 0.9084 3.4
70a -6.3633 87a 1.1004 6.18

180 singlet∆E (eV): 6.75Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1937 81a 0.3361 1.59
69a -6.3932 85a 0.9084 3.44
69a -6.3932 87a 1.1004 3.05
69a -6.3932 90a 1.3074 4.2
70a -6.3633 87a 1.1004 5.56
70a -6.3633 89a 1.2498 1.77
71a -6.1534 90a 1.3074 2.05
72a -6.0815 89a 1.2498 4.04
73a -5.8736 92a 1.5484 8.8
73a -5.8736 93a 1.5905 1.35

181 singlet∆E (eV): 6.77Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1937 81a 0.3361 2.97
69a -6.3932 85a 0.9084 2.33
69a -6.3932 86a 1.0415 1.23
69a -6.3932 90a 1.3074 1.47
70a -6.3633 86a 1.0415 1.23
70a -6.3633 87a 1.1004 4.07
70a -6.3633 88a 1.1782 1.43
70a -6.3633 89a 1.2498 1.61
71a -6.1534 86a 1.0415 1.09
71a -6.1534 87a 1.1004 1.52

182 singlet∆E (eV): 6.77Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 83a 0.7597 1.28
71a -6.1534 88a 1.1782 1.87
71a -6.1534 89a 1.2498 5.2
71a -6.1534 90a 1.3074 6.3
71a -6.1534 91a 1.4518 1.54
72a -6.0815 87a 1.1004 1.12
72a -6.0815 89a 1.2498 6.25
73a -5.8736 95a 1.7668 1.73
74a -5.7612 94a 1.7055 12.02
74a -5.7612 95a 1.7668 1.79

183 singlet∆E (eV): 6.78Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1937 81a 0.3361 5.18
69a -6.3932 85a 0.9084 1.64
69a -6.3932 86a 1.0415 1.3
69a -6.3932 87a 1.1004 1.1
70a -6.3633 88a 1.1782 1.37
71a -6.1534 89a 1.2498 1.9
71a -6.1534 90a 1.3074 1.36
72a -6.0815 89a 1.2498 3.51
72a -6.0815 90a 1.3074 1.66
74a -5.7612 94a 1.7055 1.01

184 singlet∆E (eV): 6.78Osc. strength : 5.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 82a 0.6444 1.89
68a -7.1937 81a 0.3361 22.6
68a -7.1937 83a 0.7597 1.29
68a -7.1937 85a 0.9084 2.13
69a -6.3932 85a 0.9084 1.53
69a -6.3932 86a 1.0415 3.51
70a -6.3633 84a 0.8052 2.5
70a -6.3633 86a 1.0415 3.66
71a -6.1534 89a 1.2498 5.98
71a -6.1534 90a 1.3074 2.34

185 singlet∆E (eV): 6.79Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 86a 1.0415 3.01
70a -6.3633 86a 1.0415 1.77
70a -6.3633 88a 1.1782 2.15
71a -6.1534 87a 1.1004 1.5
71a -6.1534 89a 1.2498 9.96
71a -6.1534 90a 1.3074 2.86
72a -6.0815 90a 1.3074 1.97
72a -6.0815 91a 1.4518 4.49
73a -5.8736 94a 1.7055 2.19
74a -5.7612 94a 1.7055 27.75

186 singlet∆E (eV): 6.81Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 81a 0.3361 2.39
67a -7.3052 85a 0.9084 1.95
68a -7.1937 81a 0.3361 4.15
68a -7.1937 82a 0.6444 1.03
68a -7.1937 83a 0.7597 3.18
68a -7.1937 85a 0.9084 1.91
69a -6.3932 86a 1.0415 1.64
69a -6.3932 87a 1.1004 1.56
69a -6.3932 88a 1.1782 2.42
69a -6.3932 89a 1.2498 1.42

187 singlet∆E (eV): 6.82Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 81a 0.3361 3.71
68a -7.1937 81a 0.3361 3.45
68a -7.1937 82a 0.6444 1.08
69a -6.3932 82a 0.6444 1.01
69a -6.3932 84a 0.8052 2.3
69a -6.3932 86a 1.0415 2.13
69a -6.3932 88a 1.1782 1.23
69a -6.3932 89a 1.2498 2.15
70a -6.3633 83a 0.7597 1.46
70a -6.3633 86a 1.0415 32.92

188 singlet∆E (eV): 6.82Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1937 81a 0.3361 5.89
68a -7.1937 85a 0.9084 1.57
69a -6.3932 85a 0.9084 1.42
69a -6.3932 86a 1.0415 1.38
69a -6.3932 88a 1.1782 1.28
70a -6.3633 86a 1.0415 1.11
70a -6.3633 88a 1.1782 2.89
70a -6.3633 89a 1.2498 2.43
70a -6.3633 90a 1.3074 2.54
71a -6.1534 88a 1.1782 3.96

189 singlet∆E (eV): 6.83Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1937 83a 0.7597 1.53
69a -6.3932 86a 1.0415 1.92
70a -6.3633 83a 0.7597 1.32
70a -6.3633 86a 1.0415 7.57
70a -6.3633 88a 1.1782 5.54
70a -6.3633 90a 1.3074 1.57
71a -6.1534 89a 1.2498 1.11
71a -6.1534 91a 1.4518 2.62
74a -5.7612 95a 1.7668 5.84
75a -5.6734 95a 1.7668 5.17

190 singlet∆E (eV): 6.83Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 81a 0.3361 1.02
67a -7.3052 87a 1.1004 1.4
67a -7.3052 89a 1.2498 1.29
68a -7.1937 81a 0.3361 2.02
68a -7.1937 83a 0.7597 5.14
68a -7.1937 85a 0.9084 4.57
69a -6.3932 86a 1.0415 27.11
69a -6.3932 90a 1.3074 1.45
70a -6.3633 88a 1.1782 3.19
70a -6.3633 89a 1.2498 1.29

191 singlet∆E (eV): 6.85Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 85a 0.9084 1.02
69a -6.3932 86a 1.0415 13.04
69a -6.3932 87a 1.1004 1.45
69a -6.3932 88a 1.1782 2.3
69a -6.3932 90a 1.3074 2.44
70a -6.3633 86a 1.0415 1.25
70a -6.3633 89a 1.2498 1.09
70a -6.3633 90a 1.3074 1.12
71a -6.1534 91a 1.4518 2.04
72a -6.0815 91a 1.4518 4.16

192 singlet∆E (eV): 6.86Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 81a 0.3361 14.48
67a -7.3052 85a 0.9084 1.78
68a -7.1937 82a 0.6444 3.06
68a -7.1937 87a 1.1004 1.26
69a -6.3932 86a 1.0415 5.1
69a -6.3932 87a 1.1004 1.19
69a -6.3932 90a 1.3074 3.31
70a -6.3633 86a 1.0415 3.17
70a -6.3633 88a 1.1782 8.06
70a -6.3633 89a 1.2498 1.42

193 singlet∆E (eV): 6.86Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 83a 0.7597 1
67a -7.3052 85a 0.9084 2.94
67a -7.3052 87a 1.1004 4.43
67a -7.3052 88a 1.1782 1.05
67a -7.3052 89a 1.2498 1.23
68a -7.1937 81a 0.3361 15.54
68a -7.1937 83a 0.7597 10.02
68a -7.1937 85a 0.9084 14.53
68a -7.1937 87a 1.1004 1.9
69a -6.3932 83a 0.7597 1.38

194 singlet∆E (eV): 6.86Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 91a 1.4518 1.91
72a -6.0815 91a 1.4518 6.12
74a -5.7612 95a 1.7668 1.27
76a -5.4109 96a 1.9857 3.05
77a -4.7064 101a 2.4117 3.18
77a -4.7064 102a 2.7584 12.78
77a -4.7064 103a 2.8023 23.5
77a -4.7064 104a 2.8808 2.96
77a -4.7064 106a 3.0174 1.24
77a -4.7064 111a 3.5030 1.73

195 singlet∆E (eV): 6.88Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 83a 0.7597 2.84
67a -7.3052 85a 0.9084 2.7
67a -7.3052 87a 1.1004 1.31
68a -7.1937 81a 0.3361 7.27
68a -7.1937 83a 0.7597 5.7
68a -7.1937 85a 0.9084 6.18
69a -6.3932 87a 1.1004 1.44
69a -6.3932 88a 1.1782 1.08
69a -6.3932 89a 1.2498 3
69a -6.3932 90a 1.3074 1.04

196 singlet∆E (eV): 6.89Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 85a 0.9084 1.1
69a -6.3932 85a 0.9084 1.17
69a -6.3932 90a 1.3074 5.81
70a -6.3633 88a 1.1782 8
70a -6.3633 89a 1.2498 6.46
72a -6.0815 91a 1.4518 4.11
72a -6.0815 93a 1.5905 16.72
73a -5.8736 92a 1.5484 1.45
73a -5.8736 94a 1.7055 2.36
73a -5.8736 95a 1.7668 11.09

197 singlet∆E (eV): 6.90Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1534 91a 1.4518 1.83
72a -6.0815 91a 1.4518 5.46
73a -5.8736 94a 1.7055 3.59
73a -5.8736 95a 1.7668 1.01
74a -5.7612 95a 1.7668 2.74
76a -5.4109 96a 1.9857 4.46
76a -5.4109 98a 2.2645 1.18
77a -4.7064 104a 2.8808 1.8
79a -4.6655 100a 2.3811 1.27
79a -4.6655 102a 2.7584 1.64

198 singlet∆E (eV): 6.90Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.3932 88a 1.1782 1.92
69a -6.3932 90a 1.3074 5.97
70a -6.3633 88a 1.1782 1.13
70a -6.3633 89a 1.2498 2.15
71a -6.1534 88a 1.1782 1.36
71a -6.1534 91a 1.4518 1.07
72a -6.0815 91a 1.4518 2.38
72a -6.0815 92a 1.5484 1.34
72a -6.0815 93a 1.5905 11.76
72a -6.0815 95a 1.7668 1.23

199 singlet∆E (eV): 6.91Osc. strength : 9.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 81a 0.3361 3.95
68a -7.1937 81a 0.3361 1.57
70a -6.3633 86a 1.0415 1.3
70a -6.3633 88a 1.1782 1.88
71a -6.1534 91a 1.4518 1.38
72a -6.0815 91a 1.4518 18.46
72a -6.0815 93a 1.5905 14.29
73a -5.8736 92a 1.5484 1.04
74a -5.7612 95a 1.7668 4.23
76a -5.4109 97a 2.0549 3.35

200 singlet∆E (eV): 6.91Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.3052 81a 0.3361 18.23
68a -7.1937 82a 0.6444 2.06
68a -7.1937 87a 1.1004 1.28
69a -6.3932 88a 1.1782 10.63
69a -6.3932 89a 1.2498 7.93
69a -6.3932 90a 1.3074 8.01
70a -6.3633 89a 1.2498 1.54
70a -6.3633 90a 1.3074 2.5
71a -6.1534 91a 1.4518 7.59
72a -6.0815 92a 1.5484 4.98

Final results

Total Energy -1660.73692703 Eh
Final Single Point Energy -1660.63884559
CPCM Dielectric -0.89584902 Eh
Nuclear Repulsion 1756.24132166 Eh

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