GENERAL INFO

Title: /Principal_dataset/3c 3c-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328847
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H9FN6O2S2
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 C22 1.747777
S2 C20 1.747746
F3 C11 1.352816
N4 C23 1.371074
N4 H27 1.007125
N4 H28 1.018504
N5 H29 1.025284
N5 C17 1.361579
N5 H30 1.006806
O6 C26 1.284782
O7 C16 1.287538
C8 C15 1.511727
C8 H31 1.095255
C8 C25 1.517735
C8 C12 1.518731
C9 C10 1.384968
C9 H32 1.083800
C9 C11 1.380691
C10 C12 1.394720
C10 H33 1.084788
C11 C13 1.376399
C12 C14 1.389588
C13 C14 1.390421
C13 H34 1.083762
C14 H35 1.083595
C15 C16 1.418851
C15 C17 1.393593
C16 N18 1.358224
C17 N19 1.346380
N18 C20 1.338364
N19 C20 1.342431
N21 C23 1.343248
N21 C22 1.343488
C22 N24 1.337050
C23 C25 1.394199
N24 C26 1.359258
C25 C26 1.417940

Solvation input

CPCM Dielectric -0.90175526Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1951.45755506 Eh
Nuclear Repulsion 2550.73347895 Eh
Electronic Energy -4502.19103400 Eh
One Electron Energy -7845.97716914 Eh
Two Electron Energy 3343.78613513 Eh
Potential Energy -3895.47807704 Eh
Kinetic Energy 1944.02052198 Eh
Virial Ratio 2.00382559

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 0.89020 2.43607 3.32626
y -2.07870 2.61086 0.53216
z 3.54541 5.84557 9.39098
μ [Debye] 25.35915

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -71.715760 0.00 0 0.0000
1 singlet -71.577589 3.76 30325 329.765 7.23E-03 2.42E-01 -1.07E-01 8.87E-02 2.80E-01
2 singlet -71.570067 3.96 31976 312.739 1.36E-02 3.10E-01 -1.77E-01 -1.10E-01 3.74E-01
3 singlet -71.565612 4.09 32954 303.459 6.55E-02 6.80E-01 -1.58E-01 -4.08E-01 8.09E-01
4 singlet -71.563943 4.13 33320 300.123 7.40E-02 -1.93E-01 1.01E-01 -8.27E-01 8.55E-01
5 singlet -71.563021 4.16 33522 298.311 5.70E-03 -8.37E-02 4.18E-02 2.17E-01 2.36E-01
6 singlet -71.560940 4.21 33979 294.303 3.90E-02 -1.69E-01 -5.69E-01 1.61E-01 6.15E-01
7 singlet -71.560558 4.22 34063 293.579 4.06E-02 1.60E-01 5.77E-01 1.81E-01 6.26E-01
8 singlet -71.558922 4.27 34422 290.516 6.17E-04 -7.41E-02 3.44E-03 -2.00E-02 7.68E-02
9 singlet -71.558401 4.28 34536 289.554 6.94E-03 2.45E-01 -7.00E-02 -3.18E-02 2.57E-01
10 singlet -71.557523 4.31 34729 287.948 1.37E-03 -8.72E-02 6.67E-02 -3.14E-02 1.14E-01
11 singlet -71.556994 4.32 34845 286.988 2.13E-02 -4.15E-01 2.07E-02 1.69E-01 4.49E-01
12 singlet -71.555498 4.36 35173 284.308 6.30E-01 -2.27 4.19E-01 7.50E-01 2.42
13 singlet -71.552431 4.44 35846 278.970 4.46E-02 -5.20E-01 3.24E-01 -1.83E-01 6.40E-01
14 singlet -71.551503 4.47 36050 277.393 6.67E-02 3.57E-01 1.29E-01 6.82E-01 7.81E-01
15 singlet -71.548747 4.54 36655 272.816 1.10E-02 1.50E-01 1.34E-01 -2.41E-01 3.15E-01
16 singlet -71.548416 4.55 36728 272.276 4.38E-02 7.85E-02 2.28E-02 6.21E-01 6.26E-01
17 singlet -71.547459 4.58 36938 270.728 1.98E-02 -2.27E-01 2.42E-02 -3.53E-01 4.20E-01
18 singlet -71.545838 4.62 37294 268.146 3.28E-02 -9.82E-02 1.61E-01 -5.04E-01 5.38E-01
19 singlet -71.545145 4.64 37446 267.056 4.92E-02 3.38E-01 -6.99E-04 5.64E-01 6.58E-01
20 singlet -71.544240 4.67 37644 265.647 1.54E-02 3.60E-02 -5.01E-02 3.61E-01 3.67E-01
21 singlet -71.543404 4.69 37828 264.359 4.12E-02 -3.81E-02 -3.39E-01 -4.92E-01 5.99E-01
22 singlet -71.542917 4.70 37935 263.614 1.31E-02 1.16E-01 2.58E-01 1.85E-01 3.38E-01
23 singlet -71.542499 4.71 38026 262.978 1.10E-02 3.69E-02 6.86E-02 2.99E-01 3.09E-01
24 singlet -71.541899 4.73 38158 262.070 6.54E-02 -8.18E-02 -6.40E-01 3.83E-01 7.51E-01
25 singlet -71.539332 4.80 38721 258.257 3.17E-02 -2.94E-01 -4.26E-01 3.90E-02 5.19E-01
26 singlet -71.537998 4.84 39014 256.320 1.00E-02 2.32E-01 5.23E-03 1.73E-01 2.90E-01
27 singlet -71.537570 4.85 39108 255.704 7.96E-03 -1.47E-01 -1.65E-01 1.32E-01 2.58E-01
28 singlet -71.537203 4.86 39189 255.178 9.12E-06 -5.66E-03 5.19E-03 4.17E-03 8.94E-03
29 singlet -71.535992 4.89 39454 253.460 1.84E-02 3.74E-03 3.67E-03 3.91E-01 3.91E-01
30 singlet -71.535650 4.90 39530 252.978 6.43E-03 -2.30E-01 1.92E-02 -1.63E-02 2.31E-01
31 singlet -71.535223 4.91 39623 252.380 1.45E-02 -3.28E-01 6.09E-04 -1.12E-01 3.47E-01
32 singlet -71.534912 4.92 39692 251.945 3.39E-03 -1.55E-01 6.24E-02 -5.08E-03 1.67E-01
33 singlet -71.534906 4.92 39693 251.938 4.75E-03 1.13E-01 -1.04E-01 -1.24E-01 1.98E-01
34 singlet -71.534288 4.94 39828 251.080 1.02E-02 2.37E-01 1.01E-01 -1.33E-01 2.90E-01
35 singlet -71.533981 4.95 39896 250.656 6.97E-03 2.28E-01 2.34E-02 6.81E-02 2.39E-01
36 singlet -71.533673 4.95 39963 250.232 2.85E-03 1.02E-01 -4.12E-02 -1.06E-01 1.53E-01
37 singlet -71.531668 5.01 40403 247.507 3.87E-03 1.77E-03 -1.77E-01 1.60E-02 1.77E-01
38 singlet -71.530467 5.04 40667 245.902 6.70E-02 6.73E-01 -2.31E-01 -1.88E-01 7.36E-01
39 singlet -71.529823 5.06 40808 245.050 8.95E-03 -1.12E-01 6.35E-02 2.35E-01 2.68E-01
40 singlet -71.529516 5.07 40876 244.647 1.99E-03 2.82E-02 -8.93E-02 -8.55E-02 1.26E-01
41 singlet -71.529196 5.08 40946 244.226 4.60E-03 -1.83E-01 -5.19E-02 -2.82E-02 1.92E-01
42 singlet -71.528915 5.08 41008 243.859 5.01E-02 -5.66E-01 1.04E-01 2.65E-01 6.34E-01
43 singlet -71.528345 5.10 41133 243.117 9.19E-03 -2.06E-01 5.20E-02 1.67E-01 2.71E-01
44 singlet -71.527763 5.12 41261 242.365 6.06E-02 4.78E-01 -1.43E-01 4.84E-01 6.95E-01
45 singlet -71.527122 5.13 41401 241.541 2.09E-03 -5.95E-02 -5.83E-02 -9.83E-02 1.28E-01
46 singlet -71.526134 5.16 41618 240.283 5.07E-03 -1.61E-01 -6.88E-02 -9.65E-02 2.00E-01
47 singlet -71.525818 5.17 41687 239.883 2.56E-02 -4.94E-02 -4.55E-03 -4.47E-01 4.50E-01
48 singlet -71.524815 5.20 41907 238.623 7.90E-03 -1.94E-01 -2.87E-02 1.53E-01 2.49E-01
49 singlet -71.524523 5.20 41972 238.259 2.32E-03 9.74E-02 -8.78E-02 3.19E-02 1.35E-01
50 singlet -71.524349 5.21 42010 238.042 1.45E-02 -1.60E-01 9.62E-02 -2.81E-01 3.37E-01
51 singlet -71.523284 5.24 42244 236.725 1.00E-02 -1.71E-01 8.92E-02 2.02E-01 2.80E-01
52 singlet -71.523138 5.24 42275 236.546 1.85E-02 6.03E-02 -1.15E-02 -3.75E-01 3.80E-01
53 singlet -71.522979 5.25 42311 236.350 1.05E-03 -3.77E-02 6.19E-02 5.44E-02 9.07E-02
54 singlet -71.522152 5.27 42492 235.341 3.88E-02 4.20E-01 -1.21E-01 -3.30E-01 5.48E-01
55 singlet -71.521967 5.27 42533 235.116 1.15E-02 2.67E-01 -7.38E-02 -1.11E-01 2.99E-01
56 singlet -71.521348 5.29 42668 234.368 3.81E-02 5.03E-01 -1.75E-01 9.78E-02 5.42E-01
57 singlet -71.521023 5.30 42740 233.977 1.05E-02 -1.42E-01 -3.42E-02 -2.44E-01 2.84E-01
58 singlet -71.521015 5.30 42741 233.967 2.95E-03 -2.45E-02 -1.48E-02 -1.48E-01 1.50E-01
59 singlet -71.520165 5.32 42928 232.950 1.48E-03 -8.94E-02 2.22E-02 -5.35E-02 1.06E-01
60 singlet -71.518605 5.36 43270 231.107 6.67E-03 1.29E-01 -1.78E-01 4.56E-02 2.25E-01
61 singlet -71.518012 5.38 43401 230.414 1.31E-02 -8.11E-02 -2.66E-01 -1.49E-01 3.16E-01
62 singlet -71.517850 5.39 43436 230.226 5.32E-03 2.84E-02 -1.97E-01 -2.06E-02 2.00E-01
63 singlet -71.517495 5.39 43514 229.813 4.55E-03 9.19E-03 -8.25E-03 -1.85E-01 1.85E-01
64 singlet -71.517067 5.41 43608 229.318 1.16E-02 -1.74E-01 1.93E-03 -2.39E-01 2.96E-01
65 singlet -71.516653 5.42 43699 228.842 1.20E-02 -2.01E-01 -4.80E-02 2.18E-01 3.00E-01
66 singlet -71.516246 5.43 43788 228.375 4.13E-03 1.36E-01 5.65E-02 -9.54E-02 1.76E-01
67 singlet -71.516026 5.43 43836 228.123 8.44E-04 2.08E-02 -7.19E-02 2.69E-02 7.96E-02
68 singlet -71.515811 5.44 43884 227.878 1.61E-02 2.90E-01 -1.91E-01 2.47E-02 3.48E-01
69 singlet -71.515172 5.46 44024 227.152 2.80E-03 -4.22E-02 -1.24E-01 -6.08E-02 1.44E-01
70 singlet -71.514588 5.47 44152 226.492 6.58E-03 -1.90E-01 1.08E-01 -2.86E-02 2.21E-01
71 singlet -71.513998 5.49 44282 225.829 2.47E-03 6.33E-02 1.19E-01 8.89E-03 1.35E-01
72 singlet -71.513503 5.50 44390 225.277 4.48E-03 1.77E-01 -5.47E-03 4.31E-02 1.82E-01
73 singlet -71.513266 5.51 44442 225.013 7.55E-03 -7.90E-02 -5.99E-02 2.14E-01 2.36E-01
74 singlet -71.512979 5.52 44505 224.695 4.74E-03 8.97E-02 -1.23E-01 -1.09E-01 1.87E-01
75 singlet -71.512607 5.53 44587 224.284 5.44E-03 1.96E-01 1.62E-03 -3.76E-02 2.00E-01
76 singlet -71.512422 5.53 44627 224.080 1.77E-02 -1.80E-01 -2.93E-01 1.09E-01 3.61E-01
77 singlet -71.512094 5.54 44699 223.719 7.49E-03 -1.48E-01 -1.12E-01 1.43E-01 2.34E-01
78 singlet -71.511884 5.55 44745 223.489 3.38E-03 -8.84E-02 -1.08E-01 7.25E-02 1.57E-01
79 singlet -71.511649 5.55 44797 223.231 3.29E-03 -1.06E-01 -2.78E-02 1.10E-01 1.55E-01
80 singlet -71.511088 5.57 44920 222.619 4.53E-03 -3.33E-02 5.09E-02 1.71E-01 1.82E-01
81 singlet -71.510892 5.57 44963 222.407 3.86E-02 -3.19E-01 -3.43E-01 2.49E-01 5.31E-01
82 singlet -71.510633 5.58 45020 222.125 1.27E-02 -2.24E-01 -1.95E-01 -6.96E-02 3.05E-01
83 singlet -71.509718 5.61 45221 221.139 1.82E-02 8.98E-02 2.91E-01 1.98E-01 3.64E-01
84 singlet -71.509533 5.61 45261 220.941 1.43E-02 1.12E-01 -9.63E-02 2.87E-01 3.23E-01
85 singlet -71.509380 5.62 45295 220.776 2.71E-03 -6.72E-02 -6.98E-03 -1.23E-01 1.40E-01
86 singlet -71.508604 5.64 45465 219.949 1.59E-03 -1.21E-02 -9.47E-02 -4.89E-02 1.07E-01
87 singlet -71.508395 5.64 45511 219.728 1.04E-02 2.65E-01 -8.12E-03 7.29E-02 2.75E-01
88 singlet -71.508112 5.65 45573 219.429 5.78E-03 7.88E-02 -1.33E-01 1.33E-01 2.04E-01
89 singlet -71.507523 5.67 45703 218.808 2.20E-02 3.27E-01 3.81E-02 -2.23E-01 3.98E-01
90 singlet -71.506917 5.68 45836 218.173 2.38E-02 -2.35E-01 -1.99E-01 -2.74E-01 4.13E-01
91 singlet -71.506581 5.69 45909 217.823 1.44E-02 9.37E-02 -2.10E-02 3.07E-01 3.21E-01
92 singlet -71.506422 5.70 45944 217.657 3.68E-02 -1.89E-01 -2.29E-01 -4.18E-01 5.13E-01
93 singlet -71.505660 5.72 46112 216.868 3.05E-03 -4.74E-02 -4.72E-02 -1.31E-01 1.47E-01
94 singlet -71.505473 5.72 46152 216.675 6.71E-03 -2.14E-01 -3.88E-02 1.63E-02 2.18E-01
95 singlet -71.505050 5.73 46245 216.240 7.71E-03 -1.85E-01 1.22E-01 -7.43E-02 2.34E-01
96 singlet -71.504258 5.76 46419 215.431 1.67E-02 9.28E-02 -7.50E-02 3.23E-01 3.44E-01
97 singlet -71.504195 5.76 46433 215.366 2.01E-02 2.39E-01 1.02E-01 2.73E-01 3.78E-01
98 singlet -71.503922 5.76 46493 215.089 3.48E-02 -1.23E-01 2.58E-01 4.05E-01 4.96E-01
99 singlet -71.503157 5.79 46661 214.314 5.00E-03 7.91E-02 1.69E-01 -2.06E-02 1.87E-01
100 singlet -71.502878 5.79 46722 214.034 1.97E-02 -2.10E-01 3.06E-01 -3.63E-02 3.73E-01
101 singlet -71.502526 5.80 46799 213.680 8.75E-04 -1.87E-02 7.54E-02 1.04E-02 7.84E-02
102 singlet -71.502328 5.81 46843 213.482 1.35E-03 1.95E-02 -7.05E-02 6.46E-02 9.76E-02
103 singlet -71.501503 5.83 47024 212.660 3.43E-03 5.57E-02 -3.81E-02 -1.39E-01 1.55E-01
104 singlet -71.501170 5.84 47097 212.330 9.51E-02 7.14E-01 3.91E-01 -4.27E-02 8.15E-01
105 singlet -71.500980 5.84 47139 212.143 2.46E-02 -2.94E-01 2.45E-01 1.59E-01 4.15E-01
106 singlet -71.500857 5.85 47166 212.021 6.97E-03 1.27E-01 7.53E-02 1.63E-01 2.20E-01
107 singlet -71.500595 5.85 47223 211.763 1.10E-02 -2.62E-01 8.43E-02 2.94E-02 2.77E-01
108 singlet -71.500362 5.86 47274 211.533 2.53E-02 -1.86E-01 -1.07E-01 -3.60E-01 4.20E-01
109 singlet -71.500047 5.87 47343 211.225 6.50E-03 2.52E-02 1.39E-01 1.58E-01 2.12E-01
110 singlet -71.499644 5.88 47432 210.831 6.60E-03 6.51E-02 -1.53E-01 -1.34E-01 2.14E-01
111 singlet -71.499532 5.88 47457 210.721 5.63E-02 -5.76E-01 -2.11E-01 1.17E-01 6.25E-01
112 singlet -71.498963 5.90 47581 210.169 1.07E-02 -2.07E-01 6.42E-02 1.65E-01 2.73E-01
113 singlet -71.498675 5.91 47645 209.889 1.64E-03 -9.55E-02 2.10E-04 4.71E-02 1.06E-01
114 singlet -71.498621 5.91 47656 209.838 7.81E-03 -6.12E-02 1.26E-01 -1.85E-01 2.32E-01
115 singlet -71.498320 5.92 47722 209.548 1.53E-02 -1.13E-01 1.65E-01 -2.56E-01 3.25E-01
116 singlet -71.497900 5.93 47815 209.143 1.83E-02 -2.94E-01 -1.50E-01 -1.32E-01 3.55E-01
117 singlet -71.497831 5.93 47830 209.077 1.63E-02 -1.99E-01 5.56E-02 2.64E-01 3.35E-01
118 singlet -71.497333 5.94 47939 208.600 1.77E-03 3.45E-02 2.97E-02 1.00E-01 1.10E-01
119 singlet -71.496688 5.96 48081 207.986 7.30E-02 -7.03E-01 -7.17E-03 7.27E-02 7.07E-01
120 singlet -71.496623 5.96 48095 207.925 7.39E-04 3.51E-02 -4.57E-02 4.16E-02 7.11E-02
121 singlet -71.496492 5.97 48124 207.800 2.23E-02 -6.32E-02 -1.60E-01 3.50E-01 3.90E-01
122 singlet -71.496004 5.98 48231 207.339 6.39E-03 -1.10E-01 1.77E-01 5.19E-03 2.08E-01
123 singlet -71.495804 5.99 48275 207.150 1.66E-02 -2.93E-01 -4.31E-02 1.58E-01 3.36E-01
124 singlet -71.495716 5.99 48294 207.067 3.91E-03 -5.10E-02 1.53E-01 -2.17E-02 1.63E-01
125 singlet -71.495393 6.00 48365 206.764 8.31E-03 2.30E-01 -2.15E-02 5.54E-02 2.37E-01
126 singlet -71.495087 6.00 48432 206.477 1.19E-02 2.74E-01 1.90E-02 7.66E-02 2.85E-01
127 singlet -71.494890 6.01 48475 206.293 1.88E-03 -3.53E-02 3.07E-02 1.02E-01 1.13E-01
128 singlet -71.494761 6.01 48504 206.172 4.45E-03 1.52E-01 -5.23E-03 8.28E-02 1.73E-01
129 singlet -71.494315 6.03 48601 205.757 3.24E-02 -1.59E-01 7.05E-02 4.35E-01 4.69E-01
130 singlet -71.494199 6.03 48627 205.649 9.01E-03 1.94E-01 -1.24E-01 8.63E-02 2.47E-01
131 singlet -71.493847 6.04 48704 205.323 4.42E-02 -5.38E-01 3.81E-02 -8.89E-02 5.46E-01
132 singlet -71.493493 6.05 48782 204.996 5.17E-02 3.91E-01 -2.72E-01 -3.48E-01 5.90E-01
133 singlet -71.493287 6.05 48827 204.806 3.62E-03 -1.12E-01 -2.46E-02 -1.06E-01 1.56E-01
134 singlet -71.492595 6.07 48979 204.172 2.31E-02 -2.98E-01 2.36E-01 1.01E-01 3.94E-01
135 singlet -71.492439 6.08 49013 204.029 6.03E-03 1.77E-01 6.87E-02 -6.53E-02 2.01E-01
136 singlet -71.492338 6.08 49035 203.936 5.25E-02 -2.98E-01 5.11E-01 -4.35E-02 5.94E-01
137 singlet -71.491698 6.10 49176 203.354 4.44E-02 -3.63E-01 -3.90E-01 1.12E-01 5.45E-01
138 singlet -71.491494 6.10 49221 203.169 3.25E-03 -5.12E-02 -1.75E-02 1.37E-01 1.47E-01
139 singlet -71.490937 6.12 49343 202.666 3.65E-03 6.53E-02 2.34E-02 1.39E-01 1.56E-01
140 singlet -71.490645 6.13 49407 202.403 3.83E-02 4.26E-02 1.74E-01 -4.72E-01 5.05E-01
141 singlet -71.490002 6.14 49548 201.827 7.16E-02 -1.78E-01 -4.60E-01 4.82E-01 6.89E-01
142 singlet -71.489344 6.16 49692 201.240 2.79E-02 3.40E-01 1.78E-01 1.93E-01 4.29E-01
143 singlet -71.489243 6.16 49715 201.150 3.89E-02 -4.56E-02 -5.04E-01 -3.47E-02 5.07E-01
144 singlet -71.488686 6.18 49837 200.657 2.89E-02 -2.14E-01 -3.20E-01 2.06E-01 4.37E-01
145 singlet -71.488520 6.18 49873 200.510 4.13E-03 5.66E-02 1.09E-02 1.54E-01 1.65E-01
146 singlet -71.488292 6.19 49923 200.310 4.00E-03 -1.04E-01 -1.06E-01 -6.33E-02 1.62E-01
147 singlet -71.487920 6.20 50005 199.982 7.97E-03 -2.10E-01 -8.52E-02 2.73E-02 2.29E-01
148 singlet -71.487643 6.21 50066 199.739 5.49E-02 -4.29E-01 -4.18E-01 3.68E-02 6.01E-01
149 singlet -71.487429 6.21 50113 199.552 3.78E-02 9.71E-02 -3.31E-01 -3.60E-01 4.98E-01
150 singlet -71.486861 6.23 50237 199.057 8.79E-03 -2.07E-01 1.00E-01 6.91E-02 2.40E-01
151 singlet -71.486772 6.23 50257 198.979 8.71E-03 6.92E-02 1.96E-01 1.16E-01 2.38E-01
152 singlet -71.486377 6.24 50344 198.637 1.04E-02 -6.01E-02 2.44E-01 -6.90E-02 2.60E-01
153 singlet -71.486136 6.25 50397 198.428 1.19E-02 2.03E-01 1.52E-01 1.15E-01 2.78E-01
154 singlet -71.485929 6.25 50442 198.249 6.28E-03 1.95E-01 5.35E-02 -7.10E-03 2.02E-01
155 singlet -71.485691 6.26 50494 198.044 3.31E-02 2.56E-01 3.78E-01 8.50E-02 4.64E-01
156 singlet -71.485450 6.27 50547 197.837 1.78E-03 6.48E-02 -8.56E-02 7.47E-03 1.07E-01
157 singlet -71.485133 6.28 50617 197.566 1.66E-02 7.29E-02 2.79E-01 1.58E-01 3.29E-01
158 singlet -71.485044 6.28 50636 197.489 9.60E-03 1.12E-01 -1.70E-01 -1.43E-01 2.49E-01
159 singlet -71.484727 6.29 50706 197.218 3.06E-03 -1.31E-01 -1.88E-02 -4.66E-02 1.41E-01
160 singlet -71.484327 6.30 50794 196.877 1.50E-02 1.95E-01 2.43E-01 -4.74E-03 3.11E-01
161 singlet -71.484013 6.31 50863 196.610 6.47E-03 -1.49E-01 -1.39E-01 -1.69E-02 2.04E-01
162 singlet -71.483865 6.31 50895 196.486 2.82E-02 -1.67E-01 -3.85E-01 -8.06E-02 4.27E-01
163 singlet -71.483364 6.32 51005 196.062 1.75E-02 -1.34E-01 -3.03E-01 -5.57E-02 3.36E-01
164 singlet -71.483162 6.33 51049 195.891 3.63E-03 3.36E-02 9.94E-02 1.11E-01 1.53E-01
165 singlet -71.482614 6.34 51169 195.431 6.14E-02 2.36E-02 4.87E-01 3.96E-01 6.28E-01
166 singlet -71.482494 6.35 51196 195.330 2.47E-02 1.05E-01 3.38E-01 -1.81E-01 3.98E-01
167 singlet -71.482004 6.36 51303 194.921 3.83E-03 -1.11E-01 1.10E-01 6.99E-05 1.56E-01
168 singlet -71.481857 6.36 51336 194.798 4.62E-02 3.55E-01 -3.97E-01 -1.10E-01 5.44E-01
169 singlet -71.481505 6.37 51413 194.506 3.04E-02 -3.04E-01 -1.96E-01 -2.51E-01 4.41E-01
170 singlet -71.481199 6.38 51480 194.252 1.85E-02 1.44E-01 3.06E-01 -6.09E-02 3.44E-01
171 singlet -71.481054 6.39 51512 194.132 3.83E-03 1.10E-01 -3.54E-02 1.05E-01 1.56E-01
172 singlet -71.480712 6.40 51587 193.849 2.96E-02 3.38E-02 4.30E-01 5.28E-02 4.34E-01
173 singlet -71.480449 6.40 51645 193.633 1.55E-02 -1.36E-02 3.00E-01 9.27E-02 3.14E-01
174 singlet -71.480185 6.41 51703 193.416 1.84E-02 -1.32E-01 -3.15E-01 -2.34E-02 3.42E-01
175 singlet -71.480055 6.41 51731 193.309 1.50E-02 3.96E-02 1.93E-01 -2.37E-01 3.09E-01
176 singlet -71.479659 6.42 51818 192.985 1.68E-02 4.94E-02 -2.49E-01 -2.06E-01 3.27E-01
177 singlet -71.479482 6.43 51857 192.841 2.90E-02 -1.60E-01 3.36E-01 2.12E-01 4.29E-01
178 singlet -71.479273 6.44 51903 192.670 3.51E-02 2.21E-01 2.83E-01 -3.05E-01 4.71E-01
179 singlet -71.478957 6.44 51972 192.413 4.67E-02 1.00E-01 5.34E-01 1.64E-02 5.44E-01
180 singlet -71.478711 6.45 52026 192.213 3.02E-04 -2.06E-02 -2.51E-02 2.92E-02 4.37E-02
181 singlet -71.478550 6.45 52062 192.082 3.18E-03 4.33E-02 1.16E-01 -6.86E-02 1.41E-01
182 singlet -71.478467 6.46 52080 192.016 7.81E-03 9.78E-02 1.91E-01 5.78E-02 2.22E-01
183 singlet -71.478301 6.46 52116 191.881 1.05E-02 -2.47E-01 6.47E-02 -3.71E-02 2.58E-01
184 singlet -71.478048 6.47 52172 191.677 7.91E-02 -3.18E-02 -6.94E-01 -1.25E-01 7.06E-01
185 singlet -71.477732 6.48 52241 191.423 2.26E-02 1.51E-01 3.34E-01 -8.74E-02 3.77E-01
186 singlet -71.477658 6.48 52257 191.363 2.08E-02 2.88E-01 2.13E-01 5.34E-02 3.62E-01
187 singlet -71.477339 6.49 52327 191.107 9.62E-03 7.32E-02 2.06E-02 2.34E-01 2.46E-01
188 singlet -71.476799 6.50 52446 190.675 2.28E-03 9.01E-02 5.47E-02 5.69E-02 1.19E-01
189 singlet -71.476681 6.51 52472 190.581 9.41E-03 -1.11E-01 1.67E-01 1.37E-01 2.43E-01
190 singlet -71.476079 6.52 52604 190.102 4.99E-02 3.82E-02 -5.40E-01 -1.36E-01 5.59E-01
191 singlet -71.475799 6.53 52665 189.881 6.90E-03 -1.98E-01 -3.62E-02 -4.78E-02 2.07E-01
192 singlet -71.475320 6.54 52770 189.503 1.71E-02 -2.77E-01 1.40E-01 -9.93E-02 3.26E-01
193 singlet -71.475153 6.55 52807 189.371 2.70E-03 2.94E-02 -1.02E-01 -7.39E-02 1.29E-01
194 singlet -71.475046 6.55 52830 189.287 6.62E-03 -1.01E-01 9.38E-02 -1.48E-01 2.03E-01
195 singlet -71.474743 6.56 52897 189.049 1.87E-02 -9.99E-02 -3.14E-01 8.77E-02 3.41E-01
196 singlet -71.474509 6.56 52948 188.866 2.49E-02 1.07E-01 -3.46E-01 1.53E-01 3.94E-01
197 singlet -71.474434 6.57 52965 188.806 2.91E-02 1.85E-01 -1.10E-01 -3.66E-01 4.25E-01
198 singlet -71.474180 6.57 53020 188.608 7.72E-03 3.59E-02 -2.15E-01 1.45E-03 2.18E-01
199 singlet -71.473992 6.58 53062 188.462 2.57E-02 3.46E-01 1.47E-01 1.33E-01 3.99E-01
200 singlet -71.473636 6.59 53140 188.184 2.84E-02 -2.58E-01 -3.24E-01 -6.41E-02 4.20E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.76Osc. strength : 7.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 101a -0.1385 2.26
100a -4.5980 101a -0.1385 97.36

2 singlet∆E (eV): 3.96Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 104a 0.4148 1.48
99a -4.9217 104a 0.4148 5.88
100a -4.5980 102a 0.1268 83.58
100a -4.5980 103a 0.2166 1.63
100a -4.5980 105a 0.4606 4.16

3 singlet∆E (eV): 4.09Osc. strength : 6.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 103a 0.2166 1.82
99a -4.9217 101a -0.1385 2.37
100a -4.5980 102a 0.1268 2.74
100a -4.5980 103a 0.2166 89.32

4 singlet∆E (eV): 4.13Osc. strength : 7.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 102a 0.1268 6.31
99a -4.9217 102a 0.1268 26.5
99a -4.9217 103a 0.2166 2.92
99a -4.9217 105a 0.4606 2.98
100a -4.5980 104a 0.4148 51.31
100a -4.5980 105a 0.4606 1.11

5 singlet∆E (eV): 4.16Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 101a -0.1385 1.61
97a -4.9403 101a -0.1385 12.68
99a -4.9217 101a -0.1385 80.31
100a -4.5980 103a 0.2166 2.48

6 singlet∆E (eV): 4.21Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 102a 0.1268 1.06
98a -4.9292 101a -0.1385 1.21
98a -4.9292 102a 0.1268 44.39
98a -4.9292 103a 0.2166 5.86
98a -4.9292 104a 0.4148 23.7
98a -4.9292 105a 0.4606 12.26
98a -4.9292 108a 0.7986 4.43
98a -4.9292 109a 0.8565 1.76

7 singlet∆E (eV): 4.22Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 101a -0.1385 1.5
97a -4.9403 102a 0.1268 35.17
97a -4.9403 103a 0.2166 2.01
97a -4.9403 104a 0.4148 26.88
97a -4.9403 105a 0.4606 2.05
97a -4.9403 107a 0.6551 3.46
97a -4.9403 109a 0.8565 3.57
98a -4.9292 102a 0.1268 2
99a -4.9217 102a 0.1268 9.2
99a -4.9217 104a 0.4148 6.87

8 singlet∆E (eV): 4.27Osc. strength : 6.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 101a -0.1385 20.59
97a -4.9403 103a 0.2166 9.8
97a -4.9403 106a 0.6043 24.63
97a -4.9403 108a 0.7986 1.77
97a -4.9403 110a 0.9103 10.18
97a -4.9403 112a 1.0040 4.37
98a -4.9292 101a -0.1385 3.64
98a -4.9292 106a 0.6043 3.06
99a -4.9217 101a -0.1385 3.77
99a -4.9217 103a 0.2166 2.9

9 singlet∆E (eV): 4.28Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 101a -0.1385 1.76
97a -4.9403 106a 0.6043 3.59
98a -4.9292 101a -0.1385 37.55
98a -4.9292 103a 0.2166 1.54
98a -4.9292 106a 0.6043 29.08
98a -4.9292 107a 0.6551 3.71
98a -4.9292 108a 0.7986 3.03
98a -4.9292 110a 0.9103 6.53
98a -4.9292 111a 0.9536 3.07
98a -4.9292 112a 1.0040 3.65

10 singlet∆E (eV): 4.31Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 101a -0.1385 52.88
97a -4.9403 103a 0.2166 5.25
97a -4.9403 106a 0.6043 7.28
97a -4.9403 110a 0.9103 2.93
97a -4.9403 112a 1.0040 2.58
98a -4.9292 101a -0.1385 6.69
98a -4.9292 106a 0.6043 3.67
99a -4.9217 101a -0.1385 9.35
99a -4.9217 103a 0.2166 1.78
99a -4.9217 106a 0.6043 2.3

11 singlet∆E (eV): 4.32Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 101a -0.1385 8.72
97a -4.9403 106a 0.6043 1.86
98a -4.9292 101a -0.1385 49.65
98a -4.9292 106a 0.6043 18.6
98a -4.9292 107a 0.6551 1.96
98a -4.9292 108a 0.7986 3.07
98a -4.9292 110a 0.9103 3.21
98a -4.9292 111a 0.9536 1.22
98a -4.9292 112a 1.0040 2.72
100a -4.5980 106a 0.6043 3.76

12 singlet∆E (eV): 4.36Osc. strength : 6.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9292 106a 0.6043 3.78
99a -4.9217 103a 0.2166 3.14
99a -4.9217 108a 0.7986 1.71
99a -4.9217 110a 0.9103 2.25
99a -4.9217 112a 1.0040 1.17
100a -4.5980 106a 0.6043 77.65

13 singlet∆E (eV): 4.44Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 102a 0.1268 2.82
97a -4.9403 104a 0.4148 2.53
99a -4.9217 103a 0.2166 2.93
99a -4.9217 104a 0.4148 11.52
99a -4.9217 108a 0.7986 2.17
100a -4.5980 102a 0.1268 7.35
100a -4.5980 103a 0.2166 1.92
100a -4.5980 105a 0.4606 39.98
100a -4.5980 107a 0.6551 9.46
100a -4.5980 109a 0.8565 5.75

14 singlet∆E (eV): 4.47Osc. strength : 6.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 103a 0.2166 1.1
97a -4.9403 102a 0.1268 4.67
97a -4.9403 103a 0.2166 8.8
99a -4.9217 102a 0.1268 22.94
99a -4.9217 103a 0.2166 43.23
100a -4.5980 104a 0.4148 6.66
100a -4.5980 105a 0.4606 1.44
100a -4.5980 106a 0.6043 1.75
100a -4.5980 108a 0.7986 1.17

15 singlet∆E (eV): 4.54Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 103a 0.2166 2.08
97a -4.9403 104a 0.4148 1.63
99a -4.9217 102a 0.1268 2.23
99a -4.9217 103a 0.2166 5.85
99a -4.9217 104a 0.4148 5.87
100a -4.5980 104a 0.4148 14.11
100a -4.5980 105a 0.4606 18.39
100a -4.5980 106a 0.6043 2.06
100a -4.5980 107a 0.6551 35.98
100a -4.5980 109a 0.8565 3.28

16 singlet∆E (eV): 4.55Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 102a 0.1268 7.41
97a -4.9403 103a 0.2166 2.51
99a -4.9217 102a 0.1268 22.43
99a -4.9217 103a 0.2166 16.62
99a -4.9217 109a 0.8565 1.69
100a -4.5980 104a 0.4148 17.78
100a -4.5980 105a 0.4606 11.27
100a -4.5980 107a 0.6551 11.57
100a -4.5980 108a 0.7986 1.24
100a -4.5980 110a 0.9103 1.57

17 singlet∆E (eV): 4.58Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 102a 0.1268 1.46
97a -4.9403 104a 0.4148 2.81
99a -4.9217 103a 0.2166 1.35
99a -4.9217 104a 0.4148 11.19
99a -4.9217 107a 0.6551 1
100a -4.5980 105a 0.4606 7.64
100a -4.5980 107a 0.6551 20.53
100a -4.5980 108a 0.7986 1.79
100a -4.5980 109a 0.8565 27.82
100a -4.5980 110a 0.9103 6.02

18 singlet∆E (eV): 4.62Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 106a 0.6043 1.01
98a -4.9292 102a 0.1268 19.06
98a -4.9292 103a 0.2166 47.33
98a -4.9292 104a 0.4148 1.35
98a -4.9292 106a 0.6043 1.89
98a -4.9292 108a 0.7986 1.32
99a -4.9217 105a 0.4606 1.52
99a -4.9217 106a 0.6043 4.18
100a -4.5980 108a 0.7986 7.33
100a -4.5980 112a 1.0040 4.15

19 singlet∆E (eV): 4.64Osc. strength : 4.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 106a 0.6043 1.25
98a -4.9292 102a 0.1268 5.44
98a -4.9292 103a 0.2166 16.55
99a -4.9217 102a 0.1268 1.46
99a -4.9217 105a 0.4606 5.27
99a -4.9217 106a 0.6043 6.33
99a -4.9217 109a 0.8565 1.56
99a -4.9217 111a 0.9536 1.67
100a -4.5980 105a 0.4606 2.97
100a -4.5980 108a 0.7986 22.1

20 singlet∆E (eV): 4.67Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 102a 0.1268 20.41
97a -4.9403 103a 0.2166 18.23
97a -4.9403 104a 0.4148 6.5
97a -4.9403 106a 0.6043 8.07
97a -4.9403 107a 0.6551 3.14
97a -4.9403 109a 0.8565 3.05
99a -4.9217 102a 0.1268 4.31
99a -4.9217 106a 0.6043 1.15
99a -4.9217 109a 0.8565 2.46
100a -4.5980 107a 0.6551 5.04

21 singlet∆E (eV): 4.69Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 102a 0.1268 6.39
97a -4.9403 103a 0.2166 11.52
97a -4.9403 109a 0.8565 2.14
99a -4.9217 102a 0.1268 1.34
99a -4.9217 103a 0.2166 5.48
99a -4.9217 104a 0.4148 5.39
99a -4.9217 105a 0.4606 1.14
99a -4.9217 106a 0.6043 7.51
100a -4.5980 107a 0.6551 5.54
100a -4.5980 108a 0.7986 5.27

22 singlet∆E (eV): 4.70Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 103a 0.2166 1.6
97a -4.9403 104a 0.4148 2.53
97a -4.9403 106a 0.6043 2.06
97a -4.9403 112a 1.0040 1.58
98a -4.9292 102a 0.1268 18.37
98a -4.9292 103a 0.2166 16.69
98a -4.9292 104a 0.4148 8.48
98a -4.9292 105a 0.4606 5.85
98a -4.9292 108a 0.7986 9.81
98a -4.9292 109a 0.8565 5.93

23 singlet∆E (eV): 4.71Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 102a 0.1268 10.01
97a -4.9403 103a 0.2166 26.73
97a -4.9403 104a 0.4148 5.6
97a -4.9403 105a 0.4606 1.36
97a -4.9403 106a 0.6043 6.95
97a -4.9403 107a 0.6551 2.76
97a -4.9403 109a 0.8565 8.1
97a -4.9403 112a 1.0040 5.21
98a -4.9292 102a 0.1268 1.68
98a -4.9292 103a 0.2166 1.71

24 singlet∆E (eV): 4.73Osc. strength : 6.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 104a 0.4148 1.13
97a -4.9403 103a 0.2166 3.4
97a -4.9403 104a 0.4148 1.15
97a -4.9403 105a 0.4606 1.34
97a -4.9403 110a 0.9103 1.25
98a -4.9292 103a 0.2166 4.3
98a -4.9292 104a 0.4148 1.04
98a -4.9292 108a 0.7986 1.21
99a -4.9217 103a 0.2166 2.06
99a -4.9217 105a 0.4606 3.93

25 singlet∆E (eV): 4.80Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 106a 0.6043 1.04
96a -5.6552 101a -0.1385 5.05
96a -5.6552 104a 0.4148 1.21
97a -4.9403 109a 0.8565 1.8
99a -4.9217 105a 0.4606 1.36
99a -4.9217 107a 0.6551 1.36
99a -4.9217 109a 0.8565 7.67
99a -4.9217 110a 0.9103 2.03
99a -4.9217 112a 1.0040 1.85
99a -4.9217 113a 1.1010 1.53

26 singlet∆E (eV): 4.84Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 101a -0.1385 21.65
97a -4.9403 104a 0.4148 5.52
97a -4.9403 107a 0.6551 1.57
99a -4.9217 104a 0.4148 22.07
99a -4.9217 106a 0.6043 1.15
99a -4.9217 107a 0.6551 11.15
99a -4.9217 115a 1.2788 1.36
100a -4.5980 102a 0.1268 1.33
100a -4.5980 108a 0.7986 1.97
100a -4.5980 109a 0.8565 14.28

27 singlet∆E (eV): 4.85Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9587 101a -0.1385 1.22
96a -5.6552 101a -0.1385 66.14
97a -4.9403 104a 0.4148 1.51
99a -4.9217 104a 0.4148 6.78
99a -4.9217 107a 0.6551 1.36
100a -4.5980 101a -0.1385 1.67
100a -4.5980 109a 0.8565 4.21
100a -4.5980 113a 1.1010 4.26
100a -4.5980 114a 1.1630 2.04

28 singlet∆E (eV): 4.86Osc. strength : 9.12E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 104a 0.4148 1.1
98a -4.9292 104a 0.4148 29.78
98a -4.9292 105a 0.4606 27.99
98a -4.9292 107a 0.6551 1.38
98a -4.9292 108a 0.7986 4.89
98a -4.9292 109a 0.8565 4.95
98a -4.9292 110a 0.9103 2.79
98a -4.9292 111a 0.9536 7.45
98a -4.9292 112a 1.0040 5.6
98a -4.9292 113a 1.1010 4.05

29 singlet∆E (eV): 4.89Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 106a 0.6043 2
97a -4.9403 107a 0.6551 3.52
99a -4.9217 104a 0.4148 1.41
99a -4.9217 105a 0.4606 18.2
99a -4.9217 106a 0.6043 10.07
99a -4.9217 107a 0.6551 11.65
99a -4.9217 108a 0.7986 4.76
99a -4.9217 110a 0.9103 2.2
99a -4.9217 115a 1.2788 1.52
100a -4.5980 109a 0.8565 6.37

30 singlet∆E (eV): 4.90Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 104a 0.4148 4.11
97a -4.9403 105a 0.4606 11.21
97a -4.9403 108a 0.7986 1.83
97a -4.9403 110a 0.9103 1.18
97a -4.9403 112a 1.0040 8.68
97a -4.9403 113a 1.1010 1.92
97a -4.9403 115a 1.2788 1.06
98a -4.9292 107a 0.6551 1.35
99a -4.9217 105a 0.4606 28.38
99a -4.9217 107a 0.6551 8.92

31 singlet∆E (eV): 4.91Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 104a 0.4148 1.27
97a -4.9403 105a 0.4606 28.91
97a -4.9403 107a 0.6551 3.36
97a -4.9403 108a 0.7986 3.33
97a -4.9403 111a 0.9536 2.37
98a -4.9292 107a 0.6551 1.07
99a -4.9217 104a 0.4148 2.45
99a -4.9217 106a 0.6043 2.72
99a -4.9217 107a 0.6551 15.48
99a -4.9217 109a 0.8565 5.64

32 singlet∆E (eV): 4.92Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 104a 0.4148 2.39
97a -4.9403 105a 0.4606 20.6
97a -4.9403 106a 0.6043 4.91
97a -4.9403 107a 0.6551 1.03
97a -4.9403 108a 0.7986 1.72
97a -4.9403 109a 0.8565 1.64
97a -4.9403 110a 0.9103 2.2
97a -4.9403 111a 0.9536 1.15
99a -4.9217 105a 0.4606 5.39
99a -4.9217 106a 0.6043 14.51

33 singlet∆E (eV): 4.92Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 107a 0.6551 4.1
97a -4.9403 109a 0.8565 9.87
97a -4.9403 110a 0.9103 19.49
97a -4.9403 111a 0.9536 3.84
97a -4.9403 112a 1.0040 9.07
97a -4.9403 113a 1.1010 6.39
97a -4.9403 116a 1.3043 4.04
99a -4.9217 105a 0.4606 10.18
99a -4.9217 106a 0.6043 3.04
99a -4.9217 110a 0.9103 1.6

34 singlet∆E (eV): 4.94Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 102a 0.1268 1.12
97a -4.9403 104a 0.4148 6.02
97a -4.9403 107a 0.6551 6.08
98a -4.9292 104a 0.4148 3.83
98a -4.9292 105a 0.4606 1.68
98a -4.9292 106a 0.6043 1.43
98a -4.9292 107a 0.6551 18.99
98a -4.9292 109a 0.8565 6.45
98a -4.9292 112a 1.0040 1.67
98a -4.9292 113a 1.1010 2.52

35 singlet∆E (eV): 4.95Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 102a 0.1268 1.25
97a -4.9403 104a 0.4148 7.66
97a -4.9403 107a 0.6551 9.36
97a -4.9403 109a 0.8565 3.55
97a -4.9403 114a 1.1630 2.87
98a -4.9292 104a 0.4148 7.4
98a -4.9292 105a 0.4606 2.48
98a -4.9292 107a 0.6551 17.28
98a -4.9292 109a 0.8565 2.89
98a -4.9292 112a 1.0040 2.82

36 singlet∆E (eV): 4.95Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 102a 0.1268 1.6
97a -4.9403 104a 0.4148 6.92
97a -4.9403 105a 0.4606 10.97
97a -4.9403 107a 0.6551 13.63
97a -4.9403 109a 0.8565 2.89
97a -4.9403 114a 1.1630 2.39
98a -4.9292 109a 0.8565 1.39
99a -4.9217 104a 0.4148 3.59
99a -4.9217 107a 0.6551 2.23
99a -4.9217 108a 0.7986 4.08

37 singlet∆E (eV): 5.01Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 105a 0.4606 1.06
98a -4.9292 102a 0.1268 5.03
98a -4.9292 103a 0.2166 1.26
98a -4.9292 104a 0.4148 5.65
98a -4.9292 105a 0.4606 25.98
98a -4.9292 107a 0.6551 5.44
98a -4.9292 108a 0.7986 13.57
98a -4.9292 109a 0.8565 6.32
98a -4.9292 110a 0.9103 4.86
98a -4.9292 111a 0.9536 1.41

38 singlet∆E (eV): 5.04Osc. strength : 6.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 103a 0.2166 2.29
96a -5.6552 106a 0.6043 4.84
97a -4.9403 105a 0.4606 1.22
97a -4.9403 107a 0.6551 1.73
97a -4.9403 109a 0.8565 3.27
97a -4.9403 110a 0.9103 2.38
97a -4.9403 112a 1.0040 3.75
98a -4.9292 105a 0.4606 1.13
98a -4.9292 107a 0.6551 1.37
98a -4.9292 110a 0.9103 1.59

39 singlet∆E (eV): 5.06Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9587 101a -0.1385 1.72
96a -5.6552 102a 0.1268 6.33
97a -4.9403 105a 0.4606 1.05
97a -4.9403 107a 0.6551 2.92
97a -4.9403 112a 1.0040 1.49
97a -4.9403 113a 1.1010 2.11
97a -4.9403 116a 1.3043 1.11
98a -4.9292 105a 0.4606 3.79
98a -4.9292 106a 0.6043 2.26
98a -4.9292 107a 0.6551 15.53

40 singlet∆E (eV): 5.07Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 101a -0.1385 1.24
95a -5.9587 101a -0.1385 3.95
96a -5.6552 102a 0.1268 29.9
96a -5.6552 109a 0.8565 1.28
98a -4.9292 105a 0.4606 1.64
98a -4.9292 106a 0.6043 1.04
98a -4.9292 107a 0.6551 6.69
98a -4.9292 110a 0.9103 2.2
98a -4.9292 112a 1.0040 2.79
98a -4.9292 113a 1.1010 6.13

41 singlet∆E (eV): 5.08Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 101a -0.1385 18.51
95a -5.9587 101a -0.1385 52.21
96a -5.6552 101a -0.1385 1.08
96a -5.6552 103a 0.2166 1
97a -4.9403 107a 0.6551 4.75
97a -4.9403 110a 0.9103 1.04
99a -4.9217 101a -0.1385 1.45
100a -4.5980 114a 1.1630 4.66

42 singlet∆E (eV): 5.08Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 101a -0.1385 1.56
95a -5.9587 101a -0.1385 10.55
96a -5.6552 102a 0.1268 5.9
96a -5.6552 103a 0.2166 4.56
96a -5.6552 106a 0.6043 1.42
97a -4.9403 107a 0.6551 19.71
97a -4.9403 108a 0.7986 4.2
97a -4.9403 109a 0.8565 6.36
97a -4.9403 110a 0.9103 4.87
97a -4.9403 112a 1.0040 2.04

43 singlet∆E (eV): 5.10Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1968 101a -0.1385 2.56
93a -6.1329 101a -0.1385 1.12
94a -6.0236 101a -0.1385 1.2
96a -5.6552 102a 0.1268 29.96
97a -4.9403 108a 0.7986 1.07
97a -4.9403 109a 0.8565 2.12
97a -4.9403 112a 1.0040 1.16
99a -4.9217 104a 0.4148 1.04
99a -4.9217 108a 0.7986 3.18
99a -4.9217 109a 0.8565 3.26

44 singlet∆E (eV): 5.12Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 103a 0.2166 1.14
92a -6.1968 101a -0.1385 8.54
93a -6.1329 101a -0.1385 2.15
94a -6.0236 101a -0.1385 5.08
95a -5.9587 101a -0.1385 1.86
96a -5.6552 102a 0.1268 2.86
96a -5.6552 103a 0.2166 1.95
97a -4.9403 107a 0.6551 1.57
97a -4.9403 109a 0.8565 2.92
97a -4.9403 110a 0.9103 1.76

45 singlet∆E (eV): 5.13Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 103a 0.2166 3.5
90a -6.4798 101a -0.1385 2
92a -6.1968 101a -0.1385 25.26
93a -6.1329 101a -0.1385 6.29
94a -6.0236 101a -0.1385 16.07
95a -5.9587 101a -0.1385 2.31
96a -5.6552 103a 0.2166 5.56
98a -4.9292 107a 0.6551 1.06
99a -4.9217 108a 0.7986 4.96
99a -4.9217 112a 1.0040 3.96

46 singlet∆E (eV): 5.16Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 101a -0.1385 22.38
95a -5.9587 101a -0.1385 17.28
95a -5.9587 103a 0.2166 1.67
96a -5.6552 103a 0.2166 46.32
100a -4.5980 103a 0.2166 1.31
100a -4.5980 116a 1.3043 1.44

47 singlet∆E (eV): 5.17Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 102a 0.1268 1.2
96a -5.6552 102a 0.1268 3.01
96a -5.6552 104a 0.4148 2.14
97a -4.9403 109a 0.8565 3.27
97a -4.9403 110a 0.9103 1.43
97a -4.9403 112a 1.0040 3.04
99a -4.9217 107a 0.6551 5.06
99a -4.9217 108a 0.7986 1.5
99a -4.9217 109a 0.8565 10.49
99a -4.9217 110a 0.9103 4.53

48 singlet∆E (eV): 5.20Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 103a 0.2166 1.61
90a -6.4798 101a -0.1385 1.13
92a -6.1968 101a -0.1385 11.84
93a -6.1329 101a -0.1385 1.03
94a -6.0236 101a -0.1385 13.96
95a -5.9587 101a -0.1385 2.83
95a -5.9587 102a 0.1268 3.98
96a -5.6552 103a 0.2166 5.49
97a -4.9403 113a 1.1010 1.67
99a -4.9217 108a 0.7986 1.49

49 singlet∆E (eV): 5.20Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 103a 0.2166 1.7
90a -6.4798 101a -0.1385 1.12
92a -6.1968 101a -0.1385 13.42
93a -6.1329 101a -0.1385 1.4
94a -6.0236 101a -0.1385 12.53
95a -5.9587 101a -0.1385 1.71
96a -5.6552 102a 0.1268 1.01
96a -5.6552 103a 0.2166 16.51
97a -4.9403 108a 0.7986 1.96
99a -4.9217 107a 0.6551 2.3

50 singlet∆E (eV): 5.21Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 104a 0.4148 1.76
96a -5.6552 106a 0.6043 1.44
96a -5.6552 112a 1.0040 1.36
97a -4.9403 111a 0.9536 6.2
97a -4.9403 112a 1.0040 1.35
97a -4.9403 113a 1.1010 3.58
99a -4.9217 107a 0.6551 4.51
99a -4.9217 108a 0.7986 4.26
99a -4.9217 111a 0.9536 10.61
99a -4.9217 112a 1.0040 2.95

51 singlet∆E (eV): 5.24Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9587 102a 0.1268 1.04
96a -5.6552 104a 0.4148 1.2
97a -4.9403 105a 0.4606 4.94
97a -4.9403 106a 0.6043 5.09
97a -4.9403 107a 0.6551 3.37
97a -4.9403 108a 0.7986 38.06
97a -4.9403 111a 0.9536 10.84
97a -4.9403 118a 1.5609 1.5
98a -4.9292 108a 0.7986 1.02
99a -4.9217 105a 0.4606 1.29

52 singlet∆E (eV): 5.24Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 102a 0.1268 2.66
95a -5.9587 102a 0.1268 16.6
96a -5.6552 104a 0.4148 9.72
97a -4.9403 106a 0.6043 1.77
97a -4.9403 108a 0.7986 3.33
97a -4.9403 110a 0.9103 3.42
99a -4.9217 107a 0.6551 2.1
99a -4.9217 108a 0.7986 8.08
99a -4.9217 110a 0.9103 2.07
99a -4.9217 111a 0.9536 3.93

53 singlet∆E (eV): 5.25Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 106a 0.6043 1.12
98a -4.9292 105a 0.4606 1.87
98a -4.9292 106a 0.6043 13.12
98a -4.9292 108a 0.7986 20.97
98a -4.9292 109a 0.8565 10.63
98a -4.9292 110a 0.9103 37.01
98a -4.9292 111a 0.9536 1.6
98a -4.9292 112a 1.0040 2.27

54 singlet∆E (eV): 5.27Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 101a -0.1385 2.53
93a -6.1329 104a 0.4148 1.59
94a -6.0236 102a 0.1268 5.53
95a -5.9587 102a 0.1268 20.2
96a -5.6552 103a 0.2166 1.7
96a -5.6552 107a 0.6551 3.03
97a -4.9403 105a 0.4606 1.02
97a -4.9403 106a 0.6043 1.72
97a -4.9403 108a 0.7986 1.06
97a -4.9403 111a 0.9536 2.21

55 singlet∆E (eV): 5.27Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9587 102a 0.1268 2.9
97a -4.9403 104a 0.4148 1.31
97a -4.9403 105a 0.4606 2.18
97a -4.9403 106a 0.6043 17.53
97a -4.9403 109a 0.8565 4.32
97a -4.9403 110a 0.9103 25.78
97a -4.9403 112a 1.0040 13.87
97a -4.9403 118a 1.5609 1.18
99a -4.9217 106a 0.6043 4.18
99a -4.9217 110a 0.9103 3.26

56 singlet∆E (eV): 5.29Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 101a -0.1385 5
93a -6.1329 104a 0.4148 1.61
94a -6.0236 102a 0.1268 18.85
94a -6.0236 103a 0.2166 1.04
95a -5.9587 102a 0.1268 7.28
95a -5.9587 104a 0.4148 1.04
96a -5.6552 103a 0.2166 1.37
96a -5.6552 104a 0.4148 4.8
98a -4.9292 111a 0.9536 2.5
99a -4.9217 108a 0.7986 3.08

57 singlet∆E (eV): 5.30Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 102a 0.1268 1.95
95a -5.9587 102a 0.1268 9.21
96a -5.6552 104a 0.4148 2.75
97a -4.9403 108a 0.7986 2.26
97a -4.9403 109a 0.8565 1.16
97a -4.9403 111a 0.9536 5.71
98a -4.9292 104a 0.4148 1.8
98a -4.9292 106a 0.6043 3.57
98a -4.9292 107a 0.6551 4.06
98a -4.9292 109a 0.8565 6.95

58 singlet∆E (eV): 5.30Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 101a -0.1385 1.26
94a -6.0236 102a 0.1268 5.32
95a -5.9587 102a 0.1268 1.17
96a -5.6552 104a 0.4148 3.26
98a -4.9292 104a 0.4148 2.94
98a -4.9292 105a 0.4606 1.65
98a -4.9292 106a 0.6043 7.14
98a -4.9292 107a 0.6551 1.88
98a -4.9292 108a 0.7986 1.05
98a -4.9292 109a 0.8565 10.13

59 singlet∆E (eV): 5.32Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1968 101a -0.1385 11.58
93a -6.1329 101a -0.1385 73.42
94a -6.0236 101a -0.1385 1.02
94a -6.0236 102a 0.1268 1.17
94a -6.0236 103a 0.2166 1.95

60 singlet∆E (eV): 5.36Osc. strength : 6.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 102a 0.1268 7.05
93a -6.1329 103a 0.2166 1.65
94a -6.0236 102a 0.1268 3.65
94a -6.0236 103a 0.2166 3.97
94a -6.0236 104a 0.4148 1.1
95a -5.9587 103a 0.2166 3.96
95a -5.9587 104a 0.4148 2.06
96a -5.6552 104a 0.4148 4.04
96a -5.6552 105a 0.4606 1.43
97a -4.9403 109a 0.8565 3.22

61 singlet∆E (eV): 5.38Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 102a 0.1268 15
93a -6.1329 104a 0.4148 1.34
94a -6.0236 103a 0.2166 2.99
94a -6.0236 104a 0.4148 1.24
95a -5.9587 104a 0.4148 2.28
96a -5.6552 104a 0.4148 1.35
97a -4.9403 113a 1.1010 1
98a -4.9292 105a 0.4606 1.11
98a -4.9292 107a 0.6551 1.56
98a -4.9292 109a 0.8565 10.58

62 singlet∆E (eV): 5.39Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 102a 0.1268 13.22
93a -6.1329 104a 0.4148 1.22
94a -6.0236 102a 0.1268 2.72
94a -6.0236 103a 0.2166 3.84
95a -5.9587 103a 0.2166 3.89
95a -5.9587 104a 0.4148 2.38
97a -4.9403 112a 1.0040 1.31
98a -4.9292 109a 0.8565 4.55
98a -4.9292 110a 0.9103 1.54
98a -4.9292 111a 0.9536 5.87

63 singlet∆E (eV): 5.39Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 102a 0.1268 2.47
94a -6.0236 102a 0.1268 1.52
95a -5.9587 102a 0.1268 5
95a -5.9587 103a 0.2166 7.22
97a -4.9403 109a 0.8565 2.21
97a -4.9403 111a 0.9536 2.77
97a -4.9403 116a 1.3043 1.08
98a -4.9292 109a 0.8565 5
98a -4.9292 111a 0.9536 6.78
98a -4.9292 112a 1.0040 1.26

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 102a 0.1268 11.2
94a -6.0236 103a 0.2166 10.01
95a -5.9587 103a 0.2166 14.49
96a -5.6552 106a 0.6043 2.17
97a -4.9403 114a 1.1630 2.75
99a -4.9217 113a 1.1010 3.93
99a -4.9217 114a 1.1630 18.81
99a -4.9217 116a 1.3043 1.74
100a -4.5980 114a 1.1630 1.05
100a -4.5980 116a 1.3043 2.57

65 singlet∆E (eV): 5.42Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1968 106a 0.6043 1.1
93a -6.1329 102a 0.1268 16.48
94a -6.0236 103a 0.2166 2.41
94a -6.0236 104a 0.4148 1.6
95a -5.9587 103a 0.2166 25.55
95a -5.9587 104a 0.4148 1.67
96a -5.6552 104a 0.4148 1.7
97a -4.9403 109a 0.8565 1.21
97a -4.9403 113a 1.1010 5.44
97a -4.9403 114a 1.1630 2.03

66 singlet∆E (eV): 5.43Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 102a 0.1268 1.78
95a -5.9587 103a 0.2166 2.05
97a -4.9403 108a 0.7986 12.25
97a -4.9403 110a 0.9103 7.24
97a -4.9403 111a 0.9536 27.07
97a -4.9403 112a 1.0040 4.31
97a -4.9403 113a 1.1010 8.55
97a -4.9403 115a 1.2788 1.16
97a -4.9403 120a 1.7301 2.41
98a -4.9292 111a 0.9536 1.18

67 singlet∆E (eV): 5.43Osc. strength : 8.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9292 105a 0.4606 1.1
98a -4.9292 108a 0.7986 26.02
98a -4.9292 109a 0.8565 4.87
98a -4.9292 110a 0.9103 10.85
98a -4.9292 111a 0.9536 3.68
98a -4.9292 112a 1.0040 22.96
98a -4.9292 113a 1.1010 1.41
98a -4.9292 114a 1.1630 1.95
98a -4.9292 115a 1.2788 11.74
98a -4.9292 120a 1.7301 3.14

68 singlet∆E (eV): 5.44Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1329 102a 0.1268 2.91
94a -6.0236 103a 0.2166 6.13
95a -5.9587 103a 0.2166 1.81
96a -5.6552 102a 0.1268 1.06
96a -5.6552 105a 0.4606 1.43
96a -5.6552 106a 0.6043 5.3
96a -5.6552 107a 0.6551 3.59
96a -5.6552 109a 0.8565 1.92
97a -4.9403 114a 1.1630 1.04
97a -4.9403 115a 1.2788 2.03

69 singlet∆E (eV): 5.46Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9403 108a 0.7986 5.75
97a -4.9403 109a 0.8565 11.24
97a -4.9403 111a 0.9536 11.78
97a -4.9403 112a 1.0040 1.66
97a -4.9403 113a 1.1010 7.64
97a -4.9403 114a 1.1630 17.38
97a -4.9403 118a 1.5609 3.73
97a -4.9403 120a 1.7301 2.16
99a -4.9217 109a 0.8565 2.01
99a -4.9217 111a 0.9536 5.22

70 singlet∆E (eV): 5.47Osc. strength : 6.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 106a 0.6043 2.2
91a -6.4139 103a 0.2166 1.7
91a -6.4139 106a 0.6043 3.09
91a -6.4139 110a 0.9103 2.82
91a -6.4139 112a 1.0040 1.18
92a -6.1968 101a -0.1385 1.27
92a -6.1968 106a 0.6043 3.13
93a -6.1329 102a 0.1268 2.08
93a -6.1329 103a 0.2166 1.58
94a -6.0236 102a 0.1268 3.14

71 singlet∆E (eV): 5.49Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 101a -0.1385 1.65
90a -6.4798 103a 0.2166 1.13
90a -6.4798 106a 0.6043 13.93
91a -6.4139 107a 0.6551 1.27
91a -6.4139 108a 0.7986 1.85
91a -6.4139 110a 0.9103 6.68
91a -6.4139 111a 0.9536 1.02
91a -6.4139 112a 1.0040 3.33
92a -6.1968 102a 0.1268 1.18
92a -6.1968 103a 0.2166 3.06

72 singlet∆E (eV): 5.50Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 110a 0.9103 1.14
91a -6.4139 106a 0.6043 8.4
92a -6.1968 110a 0.9103 1.13
93a -6.1329 103a 0.2166 1.61
94a -6.0236 102a 0.1268 1.13
94a -6.0236 106a 0.6043 1.05
96a -5.6552 104a 0.4148 3.17
96a -5.6552 105a 0.4606 1.8
96a -5.6552 106a 0.6043 12.72
97a -4.9403 114a 1.1630 3.83

73 singlet∆E (eV): 5.51Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 110a 0.9103 3.74
90a -6.4798 112a 1.0040 1.54
91a -6.4139 101a -0.1385 1.85
91a -6.4139 103a 0.2166 5.17
91a -6.4139 106a 0.6043 25.1
91a -6.4139 110a 0.9103 2.04
92a -6.1968 103a 0.2166 1.43
92a -6.1968 110a 0.9103 3.35
92a -6.1968 112a 1.0040 1.74
94a -6.0236 103a 0.2166 1.19

74 singlet∆E (eV): 5.52Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 102a 0.1268 2.32
94a -6.0236 103a 0.2166 6.92
95a -5.9587 103a 0.2166 2.83
96a -5.6552 106a 0.6043 26.51
98a -4.9292 107a 0.6551 1.88
98a -4.9292 112a 1.0040 7.81
98a -4.9292 114a 1.1630 13.52
98a -4.9292 116a 1.3043 9.81
98a -4.9292 121a 1.8628 1.13
99a -4.9217 110a 0.9103 1.1

75 singlet∆E (eV): 5.53Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4139 106a 0.6043 1.38
92a -6.1968 102a 0.1268 1.44
94a -6.0236 102a 0.1268 7.7
94a -6.0236 103a 0.2166 1.79
95a -5.9587 102a 0.1268 2.58
96a -5.6552 104a 0.4148 15.42
96a -5.6552 105a 0.4606 6.77
96a -5.6552 106a 0.6043 2.69
96a -5.6552 110a 0.9103 1.19
97a -4.9403 109a 0.8565 2.82

76 singlet∆E (eV): 5.53Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1968 102a 0.1268 10.05
93a -6.1329 103a 0.2166 1.34
94a -6.0236 102a 0.1268 2.94
94a -6.0236 103a 0.2166 6.74
95a -5.9587 102a 0.1268 2.96
95a -5.9587 106a 0.6043 1.48
96a -5.6552 104a 0.4148 10.52
96a -5.6552 106a 0.6043 7.64
97a -4.9403 113a 1.1010 3.17
98a -4.9292 112a 1.0040 8.18

77 singlet∆E (eV): 5.54Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4139 106a 0.6043 2.9
92a -6.1968 102a 0.1268 1.53
94a -6.0236 102a 0.1268 1.21
95a -5.9587 102a 0.1268 1.22
95a -5.9587 103a 0.2166 1.48
96a -5.6552 104a 0.4148 1.17
96a -5.6552 105a 0.4606 3.43
97a -4.9403 107a 0.6551 1.17
97a -4.9403 109a 0.8565 2.34
97a -4.9403 112a 1.0040 1.58

78 singlet∆E (eV): 5.55Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 106a 0.6043 5.27
97a -4.9403 112a 1.0040 1.27
97a -4.9403 113a 1.1010 4.59
97a -4.9403 114a 1.1630 1.53
97a -4.9403 116a 1.3043 3.03
98a -4.9292 107a 0.6551 1.11
98a -4.9292 110a 0.9103 1.83
98a -4.9292 113a 1.1010 6.37
98a -4.9292 114a 1.1630 21.9
98a -4.9292 115a 1.2788 5.01

79 singlet∆E (eV): 5.55Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6552 105a 0.4606 1.59
97a -4.9403 108a 0.7986 2.18
97a -4.9403 111a 0.9536 7.79
97a -4.9403 112a 1.0040 5.69
97a -4.9403 113a 1.1010 24.82
97a -4.9403 114a 1.1630 20.22
97a -4.9403 116a 1.3043 4.56
97a -4.9403 117a 1.4123 1.97
98a -4.9292 113a 1.1010 1.92
99a -4.9217 112a 1.0040 1.66

80 singlet∆E (eV): 5.57Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1968 102a 0.1268 1.26
94a -6.0236 102a 0.1268 5.78
95a -5.9587 103a 0.2166 3.54
95a -5.9587 104a 0.4148 1.75
95a -5.9587 106a 0.6043 5.1
96a -5.6552 104a 0.4148 7.08
96a -5.6552 105a 0.4606 33.39
96a -5.6552 106a 0.6043 1.5
96a -5.6552 107a 0.6551 5.15
96a -5.6552 110a 0.9103 2.98

81 singlet∆E (eV): 5.57Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4139 104a 0.4148 1.13
92a -6.1968 102a 0.1268 37.14
92a -6.1968 103a 0.2166 1.27
95a -5.9587 106a 0.6043 3.13
96a -5.6552 104a 0.4148 4.65
96a -5.6552 105a 0.4606 18.02
97a -4.9403 114a 1.1630 1.62
97a -4.9403 116a 1.3043 7.34
100a -4.5980 118a 1.5609 2.22

82 singlet∆E (eV): 5.58Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1968 102a 0.1268 7.03
93a -6.1329 103a 0.2166 4.27
95a -5.9587 106a 0.6043 1.37
96a -5.6552 104a 0.4148 7.61
96a -5.6552 105a 0.4606 1.28
96a -5.6552 106a 0.6043 1.04
97a -4.9403 116a 1.3043 1.83
99a -4.9217 111a 0.9536 2.77
99a -4.9217 117a 1.4123 6.11
100a -4.5980 115a 1.2788 2.59

83 singlet∆E (eV): 5.61Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 101a -0.1385 1.09
87a -7.2271 103a 0.2166 1.3
88a -6.9745 101a -0.1385 3.74
90a -6.4798 101a -0.1385 21.82
92a -6.1968 101a -0.1385 6.04
92a -6.1968 103a 0.2166 7.78
93a -6.1329 102a 0.1268 2.28
93a -6.1329 103a 0.2166 25.2
94a -6.0236 102a 0.1268 1.32
94a -6.0236 103a 0.2166 1.37

84 singlet∆E (eV): 5.61Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 1.17
90a -6.4798 101a -0.1385 9.9
91a -6.4139 102a 0.1268 2.82
92a -6.1968 101a -0.1385 2.01
92a -6.1968 102a 0.1268 14.35
92a -6.1968 103a 0.2166 1.03
93a -6.1329 103a 0.2166 1.05
94a -6.0236 106a 0.6043 2.18
95a -5.9587 106a 0.6043 11.52
96a -5.6552 105a 0.4606 5.72

85 singlet∆E (eV): 5.62Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 101a -0.1385 1.33
90a -6.4798 101a -0.1385 6.68
91a -6.4139 101a -0.1385 73.3
92a -6.1968 102a 0.1268 1.66
93a -6.1329 103a 0.2166 3.37

86 singlet∆E (eV): 5.64Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 101a -0.1385 1.52
91a -6.4139 101a -0.1385 1.97
97a -4.9403 112a 1.0040 3.83
97a -4.9403 113a 1.1010 1.14
97a -4.9403 114a 1.1630 1.13
97a -4.9403 115a 1.2788 36.78
97a -4.9403 117a 1.4123 21.01
97a -4.9403 119a 1.7119 1.25
97a -4.9403 120a 1.7301 3.89
97a -4.9403 126a 2.4095 1.01

87 singlet∆E (eV): 5.64Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 101a -0.1385 16.8
91a -6.4139 101a -0.1385 8.61
91a -6.4139 106a 0.6043 1.12
92a -6.1968 101a -0.1385 2.16
92a -6.1968 102a 0.1268 1.74
92a -6.1968 103a 0.2166 1.51
93a -6.1329 102a 0.1268 2
93a -6.1329 103a 0.2166 15.92
94a -6.0236 103a 0.2166 1.82
95a -5.9587 104a 0.4148 1.07

88 singlet∆E (eV): 5.65Osc. strength : 5.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 101a -0.1385 4.38
91a -6.4139 101a -0.1385 1.23
92a -6.1968 102a 0.1268 3.22
92a -6.1968 103a 0.2166 1.56
93a -6.1329 103a 0.2166 3.93
94a -6.0236 103a 0.2166 1.05
94a -6.0236 104a 0.4148 1.14
96a -5.6552 107a 0.6551 1.12
97a -4.9403 114a 1.1630 2.6
98a -4.9292 109a 0.8565 2.94

89 singlet∆E (eV): 5.67Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 1.49
91a -6.4139 102a 0.1268 1.14
93a -6.1329 106a 0.6043 1.99
94a -6.0236 106a 0.6043 2.06
95a -5.9587 105a 0.4606 1.07
95a -5.9587 106a 0.6043 1.97
95a -5.9587 107a 0.6551 1.45
95a -5.9587 110a 0.9103 1.56
96a -5.6552 105a 0.4606 3.15
96a -5.6552 107a 0.6551 26.81

90 singlet∆E (eV): 5.68Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 101a -0.1385 2.58
90a -6.4798 102a 0.1268 3.8
91a -6.4139 102a 0.1268 2.1
92a -6.1968 104a 0.4148 1.01
92a -6.1968 105a 0.4606 1.26
93a -6.1329 103a 0.2166 2.35
95a -5.9587 102a 0.1268 1.22
95a -5.9587 104a 0.4148 1.42
95a -5.9587 105a 0.4606 1.15
95a -5.9587 106a 0.6043 1.09

91 singlet∆E (eV): 5.69Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 3.92
89a -6.6607 101a -0.1385 4.92
90a -6.4798 101a -0.1385 11.85
90a -6.4798 102a 0.1268 2.25
90a -6.4798 103a 0.2166 2.23
90a -6.4798 106a 0.6043 1.66
91a -6.4139 101a -0.1385 3.48
91a -6.4139 102a 0.1268 2.26
91a -6.4139 103a 0.2166 1.09
92a -6.1968 103a 0.2166 17.88

92 singlet∆E (eV): 5.70Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 2.57
89a -6.6607 101a -0.1385 2.05
90a -6.4798 101a -0.1385 2.93
90a -6.4798 102a 0.1268 2.69
91a -6.4139 101a -0.1385 1.51
91a -6.4139 102a 0.1268 13.14
91a -6.4139 104a 0.4148 3.63
92a -6.1968 103a 0.2166 20.14
92a -6.1968 104a 0.4148 1.27
93a -6.1329 103a 0.2166 14.4

93 singlet∆E (eV): 5.72Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 101a -0.1385 1.26
94a -6.0236 104a 0.4148 5.34
95a -5.9587 104a 0.4148 6.08
96a -5.6552 107a 0.6551 2.54
96a -5.6552 109a 0.8565 5.21
96a -5.6552 112a 1.0040 1.77
97a -4.9403 116a 1.3043 2.2
98a -4.9292 113a 1.1010 2.7
98a -4.9292 114a 1.1630 1.43
98a -4.9292 116a 1.3043 1.04

94 singlet∆E (eV): 5.72Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4139 102a 0.1268 3.33
97a -4.9403 114a 1.1630 1.06
98a -4.9292 113a 1.1010 4.27
98a -4.9292 114a 1.1630 1.94
98a -4.9292 115a 1.2788 1.32
98a -4.9292 116a 1.3043 5.18
98a -4.9292 117a 1.4123 20.27
98a -4.9292 123a 2.1317 1.45
99a -4.9217 115a 1.2788 4.63
99a -4.9217 116a 1.3043 6.51

95 singlet∆E (eV): 5.73Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4139 102a 0.1268 6.59
91a -6.4139 103a 0.2166 1.48
92a -6.1968 104a 0.4148 1.3
93a -6.1329 103a 0.2166 1.06
94a -6.0236 104a 0.4148 12.12
95a -5.9587 104a 0.4148 18.34
96a -5.6552 109a 0.8565 5.55
97a -4.9403 117a 1.4123 1.12
98a -4.9292 113a 1.1010 2.28
98a -4.9292 116a 1.3043 1.94

96 singlet∆E (eV): 5.76Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 5.57
89a -6.6607 101a -0.1385 31.89
91a -6.4139 102a 0.1268 7.4
91a -6.4139 103a 0.2166 1.34
92a -6.1968 103a 0.2166 9.92
92a -6.1968 104a 0.4148 3.05
95a -5.9587 104a 0.4148 5.27
95a -5.9587 106a 0.6043 2.23
96a -5.6552 107a 0.6551 1.91
96a -5.6552 110a 0.9103 5.26

97 singlet∆E (eV): 5.76Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 4.98
89a -6.6607 101a -0.1385 28.79
90a -6.4798 102a 0.1268 1.28
90a -6.4798 104a 0.4148 1.05
91a -6.4139 102a 0.1268 10.33
92a -6.1968 103a 0.2166 3.43
92a -6.1968 104a 0.4148 2.36
92a -6.1968 105a 0.4606 1.15
93a -6.1329 104a 0.4148 1.22
95a -5.9587 104a 0.4148 3.97

98 singlet∆E (eV): 5.76Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 9.88
91a -6.4139 104a 0.4148 2.14
92a -6.1968 105a 0.4606 2.81
93a -6.1329 102a 0.1268 6.47
93a -6.1329 106a 0.6043 5.04
94a -6.0236 104a 0.4148 5.43
95a -5.9587 104a 0.4148 5.95
95a -5.9587 107a 0.6551 3.83
95a -5.9587 110a 0.9103 2.29
96a -5.6552 109a 0.8565 2.27

99 singlet∆E (eV): 5.79Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 1.32
93a -6.1329 103a 0.2166 1.23
93a -6.1329 106a 0.6043 2.91
94a -6.0236 105a 0.4606 1.09
94a -6.0236 106a 0.6043 19.62
95a -5.9587 106a 0.6043 8.58
96a -5.6552 108a 0.7986 16.29
96a -5.6552 109a 0.8565 2.38
96a -5.6552 111a 0.9536 3.54
96a -5.6552 112a 1.0040 15.28

100 singlet∆E (eV): 5.79Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 3.82
92a -6.1968 105a 0.4606 1.56
94a -6.0236 104a 0.4148 3.63
94a -6.0236 105a 0.4606 4.18
94a -6.0236 106a 0.6043 1.44
94a -6.0236 107a 0.6551 1.23
95a -5.9587 106a 0.6043 1.28
95a -5.9587 107a 0.6551 1.02
96a -5.6552 108a 0.7986 4.61
96a -5.6552 109a 0.8565 2.26

101 singlet∆E (eV): 5.80Osc. strength : 8.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 2.48
94a -6.0236 104a 0.4148 5.57
94a -6.0236 105a 0.4606 1.48
96a -5.6552 108a 0.7986 3.12
97a -4.9403 113a 1.1010 1.48
97a -4.9403 114a 1.1630 4.99
97a -4.9403 115a 1.2788 9.86
97a -4.9403 116a 1.3043 11.55
97a -4.9403 117a 1.4123 20.2
97a -4.9403 118a 1.5609 2.2

102 singlet∆E (eV): 5.81Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 2.24
92a -6.1968 105a 0.4606 1.4
94a -6.0236 105a 0.4606 4.98
94a -6.0236 106a 0.6043 2.69
95a -5.9587 104a 0.4148 5.42
95a -5.9587 105a 0.4606 25.55
95a -5.9587 107a 0.6551 9.92
96a -5.6552 108a 0.7986 1.64
96a -5.6552 114a 1.1630 2.02
96a -5.6552 116a 1.3043 1.54

103 singlet∆E (eV): 5.83Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 2.33
94a -6.0236 104a 0.4148 5.31
94a -6.0236 105a 0.4606 12.71
94a -6.0236 106a 0.6043 6.12
94a -6.0236 107a 0.6551 3.1
94a -6.0236 111a 0.9536 1.54
95a -5.9587 105a 0.4606 18.68
95a -5.9587 106a 0.6043 1.72
95a -5.9587 107a 0.6551 4.58
96a -5.6552 109a 0.8565 1.34

104 singlet∆E (eV): 5.84Osc. strength : 9.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 1.13
89a -6.6607 101a -0.1385 2.22
90a -6.4798 102a 0.1268 7.6
91a -6.4139 102a 0.1268 1.84
91a -6.4139 104a 0.4148 1.54
92a -6.1968 105a 0.4606 4.34
92a -6.1968 112a 1.0040 1.04
93a -6.1329 103a 0.2166 1.52
93a -6.1329 105a 0.4606 2.34
93a -6.1329 106a 0.6043 1.5

105 singlet∆E (eV): 5.84Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 3.23
91a -6.4139 102a 0.1268 1.33
91a -6.4139 104a 0.4148 1.05
92a -6.1968 106a 0.6043 1.26
93a -6.1329 102a 0.1268 1.23
93a -6.1329 104a 0.4148 2.35
93a -6.1329 106a 0.6043 2.17
94a -6.0236 102a 0.1268 1.57
94a -6.0236 104a 0.4148 15.68
94a -6.0236 105a 0.4606 1.66

106 singlet∆E (eV): 5.85Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 2.02
93a -6.1329 104a 0.4148 1.64
94a -6.0236 104a 0.4148 3.33
94a -6.0236 107a 0.6551 8.22
94a -6.0236 109a 0.8565 1.36
95a -5.9587 104a 0.4148 3.88
95a -5.9587 105a 0.4606 4.77
96a -5.6552 109a 0.8565 2.76
97a -4.9403 116a 1.3043 4.07
97a -4.9403 117a 1.4123 2.05

107 singlet∆E (eV): 5.85Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 1.35
90a -6.4798 106a 0.6043 1.65
92a -6.1968 106a 0.6043 3.19
93a -6.1329 102a 0.1268 2.83
94a -6.0236 104a 0.4148 5.26
94a -6.0236 105a 0.4606 3.08
94a -6.0236 107a 0.6551 2.05
95a -5.9587 105a 0.4606 5.79
95a -5.9587 106a 0.6043 7.99
95a -5.9587 107a 0.6551 1.6

108 singlet∆E (eV): 5.86Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 2.07
89a -6.6607 101a -0.1385 5.24
90a -6.4798 103a 0.2166 4.65
90a -6.4798 106a 0.6043 2.28
91a -6.4139 113a 1.1010 2.91
92a -6.1968 105a 0.4606 1.07
92a -6.1968 106a 0.6043 3.09
92a -6.1968 109a 0.8565 2.71
92a -6.1968 110a 0.9103 2.08
92a -6.1968 112a 1.0040 10.02

109 singlet∆E (eV): 5.87Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 103a 0.2166 2.18
88a -6.9745 101a -0.1385 18.1
89a -6.6607 101a -0.1385 11.86
90a -6.4798 101a -0.1385 1.09
90a -6.4798 102a 0.1268 1.2
90a -6.4798 103a 0.2166 1.15
90a -6.4798 106a 0.6043 1.23
91a -6.4139 102a 0.1268 1.15
92a -6.1968 110a 0.9103 1.51
92a -6.1968 112a 1.0040 1.09

110 singlet∆E (eV): 5.88Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 5.06
89a -6.6607 102a 0.1268 1.91
90a -6.4798 103a 0.2166 1.35
90a -6.4798 113a 1.1010 1.16
91a -6.4139 103a 0.2166 1.29
91a -6.4139 112a 1.0040 1.97
92a -6.1968 103a 0.2166 1.29
92a -6.1968 104a 0.4148 2.65
92a -6.1968 113a 1.1010 2.79
92a -6.1968 114a 1.1630 1.19

111 singlet∆E (eV): 5.88Osc. strength : 5.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 103a 0.2166 1.56
88a -6.9745 101a -0.1385 13.38
89a -6.6607 101a -0.1385 3.71
89a -6.6607 102a 0.1268 2.11
91a -6.4139 113a 1.1010 1.36
92a -6.1968 103a 0.2166 2.09
92a -6.1968 104a 0.4148 1.25
92a -6.1968 110a 0.9103 1.29
93a -6.1329 106a 0.6043 1.55
94a -6.0236 105a 0.4606 1.96

112 singlet∆E (eV): 5.90Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 5.47
89a -6.6607 101a -0.1385 1.76
89a -6.6607 106a 0.6043 2.15
91a -6.4139 110a 0.9103 1.63
91a -6.4139 112a 1.0040 2.04
92a -6.1968 106a 0.6043 2.48
92a -6.1968 112a 1.0040 1.71
92a -6.1968 113a 1.1010 1.11
93a -6.1329 104a 0.4148 7.5
94a -6.0236 107a 0.6551 7.71

113 singlet∆E (eV): 5.91Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 1.51
93a -6.1329 104a 0.4148 6.68
97a -4.9403 117a 1.4123 1.59
97a -4.9403 118a 1.5609 8.52
98a -4.9292 111a 0.9536 4.63
98a -4.9292 114a 1.1630 1.46
98a -4.9292 115a 1.2788 3.42
98a -4.9292 118a 1.5609 35.81
98a -4.9292 119a 1.7119 2.54
98a -4.9292 121a 1.8628 2.02

114 singlet∆E (eV): 5.91Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 1.12
90a -6.4798 103a 0.2166 1.79
90a -6.4798 113a 1.1010 3.75
91a -6.4139 102a 0.1268 1.63
91a -6.4139 103a 0.2166 3.75
91a -6.4139 107a 0.6551 1.12
91a -6.4139 109a 0.8565 2.64
91a -6.4139 110a 0.9103 6.38
91a -6.4139 112a 1.0040 12.26
91a -6.4139 116a 1.3043 1.35

115 singlet∆E (eV): 5.92Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 102a 0.1268 3.01
92a -6.1968 104a 0.4148 4.31
92a -6.1968 106a 0.6043 3.03
93a -6.1329 102a 0.1268 1.34
93a -6.1329 103a 0.2166 1.75
93a -6.1329 104a 0.4148 30.76
93a -6.1329 106a 0.6043 3.74
93a -6.1329 107a 0.6551 5.56
94a -6.0236 104a 0.4148 1.6
94a -6.0236 105a 0.4606 1.42

116 singlet∆E (eV): 5.93Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 1.06
89a -6.6607 102a 0.1268 4.68
89a -6.6607 103a 0.2166 3.29
89a -6.6607 106a 0.6043 4.86
89a -6.6607 113a 1.1010 1.24
90a -6.4798 102a 0.1268 2
90a -6.4798 112a 1.0040 1.01
91a -6.4139 102a 0.1268 1.19
91a -6.4139 103a 0.2166 1.1
91a -6.4139 112a 1.0040 1.09

117 singlet∆E (eV): 5.93Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 105a 0.4606 1.11
95a -5.9587 106a 0.6043 1.13
95a -5.9587 107a 0.6551 1.56
96a -5.6552 110a 0.9103 3.92
96a -5.6552 115a 1.2788 1.08
97a -4.9403 116a 1.3043 1.38
97a -4.9403 117a 1.4123 1.26
97a -4.9403 119a 1.7119 3.63
97a -4.9403 120a 1.7301 1.87
97a -4.9403 121a 1.8628 1.09

118 singlet∆E (eV): 5.94Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 6.94
90a -6.4798 106a 0.6043 1.02
90a -6.4798 112a 1.0040 1.8
91a -6.4139 110a 0.9103 1.34
91a -6.4139 112a 1.0040 2.71
91a -6.4139 113a 1.1010 1.66
92a -6.1968 104a 0.4148 1.05
92a -6.1968 105a 0.4606 2.79
92a -6.1968 106a 0.6043 1.53
93a -6.1329 104a 0.4148 2.69

119 singlet∆E (eV): 5.96Osc. strength : 7.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 12.87
89a -6.6607 106a 0.6043 1.28
90a -6.4798 112a 1.0040 2.86
91a -6.4139 102a 0.1268 3.69
91a -6.4139 103a 0.2166 2.66
91a -6.4139 113a 1.1010 2.23
92a -6.1968 104a 0.4148 1.28
92a -6.1968 105a 0.4606 3.85
92a -6.1968 106a 0.6043 3.39
92a -6.1968 110a 0.9103 1.19

120 singlet∆E (eV): 5.96Osc. strength : 7.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1.59
89a -6.6607 102a 0.1268 5.37
89a -6.6607 106a 0.6043 1.93
90a -6.4798 102a 0.1268 6.08
90a -6.4798 103a 0.2166 1.35
90a -6.4798 105a 0.4606 1
91a -6.4139 102a 0.1268 1.31
92a -6.1968 103a 0.2166 1.06
92a -6.1968 104a 0.4148 3.46
92a -6.1968 105a 0.4606 11.92

121 singlet∆E (eV): 5.97Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1.28
89a -6.6607 102a 0.1268 5.24
90a -6.4798 102a 0.1268 1.62
90a -6.4798 103a 0.2166 6.64
91a -6.4139 102a 0.1268 1.18
92a -6.1968 104a 0.4148 13.76
92a -6.1968 105a 0.4606 6.4
92a -6.1968 106a 0.6043 1.28
93a -6.1329 105a 0.4606 4.16
94a -6.0236 106a 0.6043 1.59

122 singlet∆E (eV): 5.98Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 3.02
90a -6.4798 103a 0.2166 2.23
90a -6.4798 110a 0.9103 1.25
91a -6.4139 103a 0.2166 4.31
92a -6.1968 105a 0.4606 3.32
92a -6.1968 107a 0.6551 1.22
92a -6.1968 113a 1.1010 1.86
93a -6.1329 102a 0.1268 2.53
93a -6.1329 104a 0.4148 3.87
93a -6.1329 105a 0.4606 11.53

123 singlet∆E (eV): 5.99Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 2.15
90a -6.4798 103a 0.2166 1.53
91a -6.4139 103a 0.2166 1.42
92a -6.1968 106a 0.6043 2.67
93a -6.1329 105a 0.4606 1.64
93a -6.1329 107a 0.6551 3.39
94a -6.0236 106a 0.6043 1.17
94a -6.0236 107a 0.6551 5.59
95a -5.9587 112a 1.0040 1.27
96a -5.6552 109a 0.8565 2.63

124 singlet∆E (eV): 5.99Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 4.58
89a -6.6607 103a 0.2166 2.89
90a -6.4798 103a 0.2166 1.62
91a -6.4139 103a 0.2166 3.61
92a -6.1968 104a 0.4148 2.96
93a -6.1329 105a 0.4606 7.34
93a -6.1329 107a 0.6551 3.1
94a -6.0236 104a 0.4148 1.03
94a -6.0236 105a 0.4606 4.54
94a -6.0236 107a 0.6551 14.14

125 singlet∆E (eV): 6.00Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 106a 0.6043 3.92
90a -6.4798 103a 0.2166 4.83
91a -6.4139 103a 0.2166 4.71
91a -6.4139 106a 0.6043 1.33
92a -6.1968 106a 0.6043 1.94
94a -6.0236 105a 0.4606 3.55
94a -6.0236 108a 0.7986 1.04
94a -6.0236 110a 0.9103 2.31
95a -5.9587 105a 0.4606 3.07
95a -5.9587 112a 1.0040 1.37

126 singlet∆E (eV): 6.00Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 103a 0.2166 6.49
89a -6.6607 106a 0.6043 1.57
89a -6.6607 112a 1.0040 3.11
89a -6.6607 113a 1.1010 1.26
90a -6.4798 102a 0.1268 1.4
90a -6.4798 106a 0.6043 1.4
91a -6.4139 103a 0.2166 2.94
91a -6.4139 112a 1.0040 1.24
92a -6.1968 104a 0.4148 4.58
92a -6.1968 107a 0.6551 1.95

127 singlet∆E (eV): 6.01Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 103a 0.2166 1.18
90a -6.4798 102a 0.1268 2.68
90a -6.4798 103a 0.2166 11.89
90a -6.4798 112a 1.0040 1.02
91a -6.4139 103a 0.2166 3.37
92a -6.1968 104a 0.4148 8.08
92a -6.1968 105a 0.4606 1.73
92a -6.1968 106a 0.6043 2.76
92a -6.1968 107a 0.6551 1.81
92a -6.1968 110a 0.9103 4.04

128 singlet∆E (eV): 6.01Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 7.17
90a -6.4798 103a 0.2166 1.29
91a -6.4139 102a 0.1268 2.96
91a -6.4139 103a 0.2166 29.91
91a -6.4139 106a 0.6043 2.82
91a -6.4139 110a 0.9103 2.2
92a -6.1968 107a 0.6551 2.12
93a -6.1329 105a 0.4606 2.62
93a -6.1329 107a 0.6551 1.49
94a -6.0236 106a 0.6043 3.11

129 singlet∆E (eV): 6.03Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 1.49
89a -6.6607 103a 0.2166 1.06
90a -6.4798 103a 0.2166 3.79
91a -6.4139 103a 0.2166 4.74
92a -6.1968 105a 0.4606 2.83
92a -6.1968 106a 0.6043 1.35
93a -6.1329 105a 0.4606 2.12
94a -6.0236 107a 0.6551 2.32
94a -6.0236 110a 0.9103 1.72
95a -5.9587 110a 0.9103 1.38

130 singlet∆E (eV): 6.03Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 1.75
90a -6.4798 103a 0.2166 5.63
93a -6.1329 105a 0.4606 6.43
93a -6.1329 107a 0.6551 5.41
94a -6.0236 104a 0.4148 1.19
94a -6.0236 105a 0.4606 1.03
95a -5.9587 108a 0.7986 1.19
96a -5.6552 111a 0.9536 14.08
96a -5.6552 114a 1.1630 1.7
97a -4.9403 115a 1.2788 3.32

131 singlet∆E (eV): 6.04Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 1.19
89a -6.6607 106a 0.6043 1.24
92a -6.1968 105a 0.4606 1.23
93a -6.1329 105a 0.4606 1.11
94a -6.0236 104a 0.4148 1.01
94a -6.0236 106a 0.6043 1.35
94a -6.0236 108a 0.7986 1.4
95a -5.9587 110a 0.9103 1.38
96a -5.6552 108a 0.7986 1.33
96a -5.6552 111a 0.9536 3.69

132 singlet∆E (eV): 6.05Osc. strength : 5.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 1.1
89a -6.6607 103a 0.2166 3.68
91a -6.4139 102a 0.1268 2.62
92a -6.1968 104a 0.4148 7.39
92a -6.1968 106a 0.6043 1.07
92a -6.1968 110a 0.9103 1.47
93a -6.1329 107a 0.6551 5.54
93a -6.1329 109a 0.8565 1.78
93a -6.1329 110a 0.9103 2.48
93a -6.1329 112a 1.0040 1.65

133 singlet∆E (eV): 6.05Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 1.01
90a -6.4798 103a 0.2166 4.35
90a -6.4798 106a 0.6043 1.98
92a -6.1968 104a 0.4148 2.31
92a -6.1968 106a 0.6043 1.48
92a -6.1968 110a 0.9103 1.24
93a -6.1329 105a 0.4606 3.72
93a -6.1329 107a 0.6551 16.25
94a -6.0236 106a 0.6043 2.05
94a -6.0236 108a 0.7986 1.87

134 singlet∆E (eV): 6.07Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1968 104a 0.4148 2.56
92a -6.1968 105a 0.4606 3.78
92a -6.1968 110a 0.9103 1.07
93a -6.1329 105a 0.4606 1.18
94a -6.0236 110a 0.9103 1.08
96a -5.6552 114a 1.1630 1.03
97a -4.9403 120a 1.7301 1.05
98a -4.9292 115a 1.2788 11.64
98a -4.9292 117a 1.4123 4.99
98a -4.9292 118a 1.5609 1.44

135 singlet∆E (eV): 6.08Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 4.05
89a -6.6607 106a 0.6043 1.99
90a -6.4798 102a 0.1268 2.65
90a -6.4798 103a 0.2166 7.67
90a -6.4798 105a 0.4606 2.06
90a -6.4798 106a 0.6043 1.11
90a -6.4798 113a 1.1010 1.37
91a -6.4139 102a 0.1268 1
91a -6.4139 103a 0.2166 4.32
91a -6.4139 105a 0.4606 1.43

136 singlet∆E (eV): 6.08Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 101a -0.1385 1.97
89a -6.6607 103a 0.2166 2.03
89a -6.6607 110a 0.9103 1.3
90a -6.4798 103a 0.2166 5.71
90a -6.4798 106a 0.6043 1.67
91a -6.4139 103a 0.2166 1.71
92a -6.1968 104a 0.4148 1.82
92a -6.1968 106a 0.6043 3.91
92a -6.1968 107a 0.6551 2.91
92a -6.1968 110a 0.9103 1.05

137 singlet∆E (eV): 6.10Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 103a 0.2166 1.06
89a -6.6607 106a 0.6043 2.42
90a -6.4798 102a 0.1268 1.96
90a -6.4798 106a 0.6043 1.07
92a -6.1968 105a 0.4606 2.07
92a -6.1968 106a 0.6043 1.69
92a -6.1968 113a 1.1010 1.01
94a -6.0236 106a 0.6043 1.5
94a -6.0236 107a 0.6551 2.92
94a -6.0236 110a 0.9103 1.69

138 singlet∆E (eV): 6.10Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 103a 0.2166 1.24
95a -5.9587 109a 0.8565 1.11
96a -5.6552 111a 0.9536 4.44
96a -5.6552 112a 1.0040 1.44
97a -4.9403 120a 1.7301 1.67
98a -4.9292 115a 1.2788 1.57
98a -4.9292 116a 1.3043 3.71
98a -4.9292 117a 1.4123 1.53
98a -4.9292 118a 1.5609 2.91
98a -4.9292 119a 1.7119 18.92

139 singlet∆E (eV): 6.12Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9587 108a 0.7986 2.08
95a -5.9587 109a 0.8565 1.1
96a -5.6552 113a 1.1010 1.88
97a -4.9403 119a 1.7119 1.12
98a -4.9292 114a 1.1630 2.57
98a -4.9292 115a 1.2788 1.69
98a -4.9292 117a 1.4123 4.64
98a -4.9292 118a 1.5609 3.08
98a -4.9292 119a 1.7119 13.71
98a -4.9292 120a 1.7301 6.6

140 singlet∆E (eV): 6.13Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 103a 0.2166 16.59
89a -6.6607 106a 0.6043 1.23
90a -6.4798 105a 0.4606 2.16
91a -6.4139 113a 1.1010 1.02
92a -6.1968 107a 0.6551 7.52
93a -6.1329 106a 0.6043 1.13
93a -6.1329 110a 0.9103 1.79
93a -6.1329 112a 1.0040 2.48
94a -6.0236 105a 0.4606 2.15
94a -6.0236 111a 0.9536 2.59

141 singlet∆E (eV): 6.14Osc. strength : 7.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 102a 0.1268 1.7
89a -6.6607 110a 0.9103 1.93
90a -6.4798 103a 0.2166 1.01
90a -6.4798 106a 0.6043 1.78
92a -6.1968 106a 0.6043 2.18
92a -6.1968 107a 0.6551 3.84
92a -6.1968 113a 1.1010 1.08
93a -6.1329 110a 0.9103 1.57
94a -6.0236 108a 0.7986 1.77
94a -6.0236 110a 0.9103 7.84

142 singlet∆E (eV): 6.16Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 101a -0.1385 1.03
89a -6.6607 103a 0.2166 26.81
89a -6.6607 106a 0.6043 2.17
90a -6.4798 103a 0.2166 2.01
90a -6.4798 105a 0.4606 1.38
92a -6.1968 104a 0.4148 1.06
92a -6.1968 110a 0.9103 1.91
93a -6.1329 105a 0.4606 2.82
93a -6.1329 106a 0.6043 1.28
94a -6.0236 105a 0.4606 1.21

143 singlet∆E (eV): 6.16Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 107a 0.6551 1.12
95a -5.9587 109a 0.8565 2.27
95a -5.9587 110a 0.9103 1.77
95a -5.9587 113a 1.1010 1.51
96a -5.6552 113a 1.1010 10.68
97a -4.9403 118a 1.5609 2.12
97a -4.9403 119a 1.7119 9.15
97a -4.9403 120a 1.7301 2.08
97a -4.9403 121a 1.8628 1.16
99a -4.9217 118a 1.5609 1.21

144 singlet∆E (eV): 6.18Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 103a 0.2166 2.89
89a -6.6607 110a 0.9103 1.99
89a -6.6607 113a 1.1010 2.31
90a -6.4798 106a 0.6043 1.3
92a -6.1968 107a 0.6551 6.13
92a -6.1968 112a 1.0040 1.42
93a -6.1329 106a 0.6043 1.36
93a -6.1329 110a 0.9103 1.71
94a -6.0236 111a 0.9536 3.16
94a -6.0236 112a 1.0040 2.88

145 singlet∆E (eV): 6.18Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1
89a -6.6607 102a 0.1268 2.96
89a -6.6607 103a 0.2166 3.14
89a -6.6607 105a 0.4606 1.12
89a -6.6607 106a 0.6043 1.82
90a -6.4798 103a 0.2166 1.11
90a -6.4798 104a 0.4148 4.5
91a -6.4139 104a 0.4148 1.6
92a -6.1968 107a 0.6551 14.05
93a -6.1329 104a 0.4148 1.6

146 singlet∆E (eV): 6.19Osc. strength : 4.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1.62
89a -6.6607 106a 0.6043 2.24
90a -6.4798 104a 0.4148 2.36
91a -6.4139 102a 0.1268 2.31
91a -6.4139 103a 0.2166 1.15
91a -6.4139 104a 0.4148 3.65
91a -6.4139 106a 0.6043 1.3
92a -6.1968 107a 0.6551 10.33
93a -6.1329 104a 0.4148 1.6
93a -6.1329 106a 0.6043 1.27

147 singlet∆E (eV): 6.20Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 106a 0.6043 4.98
89a -6.6607 107a 0.6551 1.12
90a -6.4798 102a 0.1268 7.8
90a -6.4798 103a 0.2166 1.14
90a -6.4798 110a 0.9103 1.24
91a -6.4139 102a 0.1268 2.4
91a -6.4139 104a 0.4148 36.49
92a -6.1968 108a 0.7986 2.29
92a -6.1968 109a 0.8565 1.8
93a -6.1329 106a 0.6043 5.9

148 singlet∆E (eV): 6.21Osc. strength : 5.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 103a 0.2166 1.59
90a -6.4798 106a 0.6043 1.21
91a -6.4139 104a 0.4148 1.22
92a -6.1968 110a 0.9103 1.36
93a -6.1329 106a 0.6043 5.49
94a -6.0236 109a 0.8565 3.6
94a -6.0236 113a 1.1010 1.39
95a -5.9587 107a 0.6551 1.93
95a -5.9587 110a 0.9103 1.36
95a -5.9587 112a 1.0040 1.76

149 singlet∆E (eV): 6.21Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 106a 0.6043 8.27
91a -6.4139 104a 0.4148 1.5
92a -6.1968 107a 0.6551 3.02
92a -6.1968 110a 0.9103 5.61
93a -6.1329 105a 0.4606 1.12
93a -6.1329 108a 0.7986 1.19
93a -6.1329 110a 0.9103 4.76
94a -6.0236 107a 0.6551 2.43
94a -6.0236 108a 0.7986 23.05
94a -6.0236 109a 0.8565 2.27

150 singlet∆E (eV): 6.23Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 3.08
90a -6.4798 102a 0.1268 2.03
90a -6.4798 103a 0.2166 2.21
90a -6.4798 104a 0.4148 3.92
90a -6.4798 106a 0.6043 1.91
90a -6.4798 107a 0.6551 1.87
91a -6.4139 104a 0.4148 6.98
92a -6.1968 105a 0.4606 1.18
92a -6.1968 107a 0.6551 7.09
92a -6.1968 109a 0.8565 1.26

151 singlet∆E (eV): 6.23Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0236 109a 0.8565 1.95
96a -5.6552 114a 1.1630 2.05
97a -4.9403 117a 1.4123 2.45
97a -4.9403 118a 1.5609 12.51
97a -4.9403 119a 1.7119 1.05
97a -4.9403 121a 1.8628 19.65
97a -4.9403 122a 2.0094 2.66
97a -4.9403 124a 2.2480 6.17
97a -4.9403 125a 2.3096 1.02
97a -4.9403 126a 2.4095 1.7

152 singlet∆E (eV): 6.24Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 104a 0.4148 3.32
90a -6.4798 105a 0.4606 1.24
93a -6.1329 107a 0.6551 3.14
93a -6.1329 109a 0.8565 1.16
94a -6.0236 107a 0.6551 1.16
94a -6.0236 108a 0.7986 2.31
94a -6.0236 109a 0.8565 17.4
94a -6.0236 110a 0.9103 2
94a -6.0236 111a 0.9536 2.94
95a -5.9587 109a 0.8565 3.73

153 singlet∆E (eV): 6.25Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 104a 0.4148 9.15
91a -6.4139 102a 0.1268 1.5
91a -6.4139 104a 0.4148 1.16
91a -6.4139 105a 0.4606 1.2
92a -6.1968 105a 0.4606 1.05
92a -6.1968 108a 0.7986 1.44
93a -6.1329 106a 0.6043 2.07
93a -6.1329 109a 0.8565 2.91
94a -6.0236 108a 0.7986 3.96
94a -6.0236 109a 0.8565 3.79

154 singlet∆E (eV): 6.25Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1.99
89a -6.6607 103a 0.2166 1.27
90a -6.4798 104a 0.4148 16.8
91a -6.4139 102a 0.1268 2.11
91a -6.4139 109a 0.8565 1.45
92a -6.1968 108a 0.7986 4.19
93a -6.1329 107a 0.6551 1.05
93a -6.1329 110a 0.9103 1.21
94a -6.0236 108a 0.7986 4.6
94a -6.0236 109a 0.8565 2.78

155 singlet∆E (eV): 6.26Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 103a 0.2166 1.33
90a -6.4798 104a 0.4148 4.32
91a -6.4139 104a 0.4148 1.74
93a -6.1329 106a 0.6043 4.66
93a -6.1329 107a 0.6551 1.38
93a -6.1329 110a 0.9103 1.62
93a -6.1329 111a 0.9536 1.11
93a -6.1329 112a 1.0040 2.27
94a -6.0236 107a 0.6551 1.38
94a -6.0236 108a 0.7986 7.29

156 singlet∆E (eV): 6.27Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 104a 0.4148 3.65
90a -6.4798 105a 0.4606 2.64
91a -6.4139 102a 0.1268 1.08
91a -6.4139 105a 0.4606 4.09
92a -6.1968 108a 0.7986 2.75
93a -6.1329 108a 0.7986 4.05
94a -6.0236 111a 0.9536 1.1
98a -4.9292 118a 1.5609 6.73
98a -4.9292 119a 1.7119 5.12
98a -4.9292 121a 1.8628 7.58

157 singlet∆E (eV): 6.28Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 106a 0.6043 1.56
89a -6.6607 107a 0.6551 1.36
90a -6.4798 104a 0.4148 2.5
93a -6.1329 106a 0.6043 1.58
93a -6.1329 108a 0.7986 2.32
93a -6.1329 109a 0.8565 1.05
93a -6.1329 110a 0.9103 1.32
94a -6.0236 109a 0.8565 1.48
94a -6.0236 111a 0.9536 4.97
95a -5.9587 108a 0.7986 1.08

158 singlet∆E (eV): 6.28Osc. strength : 9.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 103a 0.2166 1.17
89a -6.6607 106a 0.6043 2.17
91a -6.4139 104a 0.4148 1.63
92a -6.1968 110a 0.9103 1.19
93a -6.1329 109a 0.8565 1.58
94a -6.0236 109a 0.8565 2.11
94a -6.0236 110a 0.9103 1.16
94a -6.0236 112a 1.0040 2.14
94a -6.0236 113a 1.1010 4.33
95a -5.9587 107a 0.6551 1.12

159 singlet∆E (eV): 6.29Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 104a 0.4148 1.62
90a -6.4798 105a 0.4606 2.71
91a -6.4139 105a 0.4606 1.47
93a -6.1329 105a 0.4606 1.49
93a -6.1329 108a 0.7986 23.63
93a -6.1329 110a 0.9103 2.26
93a -6.1329 113a 1.1010 1.09
94a -6.0236 111a 0.9536 4.4
95a -5.9587 105a 0.4606 1.79
95a -5.9587 108a 0.7986 1.15

160 singlet∆E (eV): 6.30Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 103a 0.2166 1.02
89a -6.6607 107a 0.6551 1.05
89a -6.6607 110a 0.9103 1.06
90a -6.4798 104a 0.4148 1.46
91a -6.4139 105a 0.4606 2.41
93a -6.1329 112a 1.0040 1.4
94a -6.0236 108a 0.7986 1.23
94a -6.0236 109a 0.8565 1.22
94a -6.0236 111a 0.9536 2.01
94a -6.0236 113a 1.1010 1.38

161 singlet∆E (eV): 6.31Osc. strength : 6.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 103a 0.2166 1.91
90a -6.4798 104a 0.4148 2.11
90a -6.4798 105a 0.4606 5.75
91a -6.4139 104a 0.4148 1.16
91a -6.4139 105a 0.4606 25.14
91a -6.4139 111a 0.9536 1.62
92a -6.1968 105a 0.4606 1.59
92a -6.1968 108a 0.7986 1.04
92a -6.1968 111a 0.9536 3.92
93a -6.1329 108a 0.7986 3.44

162 singlet∆E (eV): 6.31Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 2.93
90a -6.4798 104a 0.4148 5.48
90a -6.4798 105a 0.4606 10.59
91a -6.4139 105a 0.4606 21.9
91a -6.4139 108a 0.7986 2.33
91a -6.4139 111a 0.9536 2.14
92a -6.1968 105a 0.4606 1.21
94a -6.0236 109a 0.8565 4.39
94a -6.0236 110a 0.9103 3.7
94a -6.0236 112a 1.0040 5.82

163 singlet∆E (eV): 6.32Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 105a 0.4606 4.57
90a -6.4798 107a 0.6551 1.18
92a -6.1968 106a 0.6043 1.22
92a -6.1968 110a 0.9103 2.5
93a -6.1329 108a 0.7986 4.28
93a -6.1329 109a 0.8565 24.96
93a -6.1329 110a 0.9103 3.82
94a -6.0236 109a 0.8565 2.44
94a -6.0236 111a 0.9536 1.28
94a -6.0236 112a 1.0040 2.81

164 singlet∆E (eV): 6.33Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 103a 0.2166 2.67
90a -6.4798 105a 0.4606 5.53
92a -6.1968 111a 0.9536 1.69
93a -6.1329 106a 0.6043 1.33
93a -6.1329 109a 0.8565 1.35
93a -6.1329 110a 0.9103 6.34
93a -6.1329 112a 1.0040 1.79
94a -6.0236 111a 0.9536 1.34
96a -5.6552 115a 1.2788 4.7
96a -5.6552 116a 1.3043 10.07

165 singlet∆E (eV): 6.34Osc. strength : 6.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 101a -0.1385 9.26
88a -6.9745 102a 0.1268 15.85
88a -6.9745 103a 0.2166 8.5
89a -6.6607 102a 0.1268 1.01
89a -6.6607 103a 0.2166 3.06
89a -6.6607 107a 0.6551 1.07
90a -6.4798 104a 0.4148 1.2
91a -6.4139 105a 0.4606 6.11
92a -6.1968 107a 0.6551 5.8
92a -6.1968 108a 0.7986 3.1

166 singlet∆E (eV): 6.35Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1.62
88a -6.9745 103a 0.2166 1.17
90a -6.4798 105a 0.4606 6.41
91a -6.4139 104a 0.4148 1.5
91a -6.4139 107a 0.6551 10.47
92a -6.1968 107a 0.6551 1.49
92a -6.1968 109a 0.8565 3.08
92a -6.1968 111a 0.9536 1.02
93a -6.1329 108a 0.7986 2.68
93a -6.1329 114a 1.1630 1.87

167 singlet∆E (eV): 6.36Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 101a -0.1385 6.23
88a -6.9745 103a 0.2166 13.79
91a -6.4139 107a 0.6551 3.32
92a -6.1968 109a 0.8565 1.38
92a -6.1968 114a 1.1630 1.04
93a -6.1329 106a 0.6043 1.7
93a -6.1329 109a 0.8565 4.14
93a -6.1329 110a 0.9103 10.42
93a -6.1329 111a 0.9536 5.01
93a -6.1329 113a 1.1010 1.55

168 singlet∆E (eV): 6.36Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 5.23
88a -6.9745 103a 0.2166 2.33
89a -6.6607 104a 0.4148 1.48
89a -6.6607 105a 0.4606 2.3
89a -6.6607 106a 0.6043 1.61
92a -6.1968 107a 0.6551 1.75
92a -6.1968 108a 0.7986 2.69
93a -6.1329 108a 0.7986 1.02
93a -6.1329 110a 0.9103 1.35
93a -6.1329 111a 0.9536 1.74

169 singlet∆E (eV): 6.37Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 103a 0.2166 3.15
93a -6.1329 108a 0.7986 1.83
93a -6.1329 109a 0.8565 1.83
93a -6.1329 111a 0.9536 3.21
94a -6.0236 108a 0.7986 3.08
94a -6.0236 111a 0.9536 8.89
94a -6.0236 113a 1.1010 1.4
94a -6.0236 114a 1.1630 1.03
96a -5.6552 117a 1.4123 5.74
97a -4.9403 122a 2.0094 2.81

170 singlet∆E (eV): 6.38Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 5.86
88a -6.9745 103a 0.2166 1.28
89a -6.6607 104a 0.4148 1.39
89a -6.6607 105a 0.4606 1.06
89a -6.6607 106a 0.6043 1.79
90a -6.4798 105a 0.4606 7.44
91a -6.4139 107a 0.6551 7.79
92a -6.1968 107a 0.6551 1.99
92a -6.1968 109a 0.8565 2.48
92a -6.1968 110a 0.9103 2.67

171 singlet∆E (eV): 6.39Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1.91
90a -6.4798 105a 0.4606 1.97
91a -6.4139 107a 0.6551 7.6
92a -6.1968 108a 0.7986 2.64
93a -6.1329 109a 0.8565 8
93a -6.1329 110a 0.9103 2.39
93a -6.1329 111a 0.9536 2.4
93a -6.1329 112a 1.0040 1.53
94a -6.0236 108a 0.7986 1.33
94a -6.0236 109a 0.8565 2.01

172 singlet∆E (eV): 6.40Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1.55
88a -6.9745 103a 0.2166 6.93
90a -6.4798 107a 0.6551 1.47
91a -6.4139 107a 0.6551 9.84
92a -6.1968 107a 0.6551 1.05
92a -6.1968 109a 0.8565 2.01
92a -6.1968 113a 1.1010 2.27
93a -6.1329 108a 0.7986 2.41
93a -6.1329 110a 0.9103 3.67
93a -6.1329 111a 0.9536 1.03

173 singlet∆E (eV): 6.40Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 3.54
88a -6.9745 106a 0.6043 1.08
89a -6.6607 104a 0.4148 8.61
90a -6.4798 104a 0.4148 3
90a -6.4798 107a 0.6551 2.89
91a -6.4139 104a 0.4148 1.84
91a -6.4139 107a 0.6551 2.51
92a -6.1968 106a 0.6043 2.8
92a -6.1968 110a 0.9103 8.68
92a -6.1968 112a 1.0040 1.13

174 singlet∆E (eV): 6.41Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 2.17
88a -6.9745 103a 0.2166 2.21
89a -6.6607 107a 0.6551 2.14
90a -6.4798 104a 0.4148 2.19
90a -6.4798 105a 0.4606 1.82
90a -6.4798 108a 0.7986 1.04
91a -6.4139 105a 0.4606 2.74
91a -6.4139 107a 0.6551 5.61
92a -6.1968 108a 0.7986 11.18
92a -6.1968 111a 0.9536 3.15

175 singlet∆E (eV): 6.41Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 103a 0.2166 1.74
89a -6.6607 104a 0.4148 3.49
91a -6.4139 107a 0.6551 2.69
92a -6.1968 108a 0.7986 4.34
92a -6.1968 111a 0.9536 3.91
93a -6.1329 108a 0.7986 4.8
93a -6.1329 111a 0.9536 1.06
94a -6.0236 108a 0.7986 3.09
94a -6.0236 112a 1.0040 6.73
95a -5.9587 111a 0.9536 2.15

176 singlet∆E (eV): 6.42Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 104a 0.4148 18.1
89a -6.6607 107a 0.6551 3.6
90a -6.4798 104a 0.4148 1.32
90a -6.4798 105a 0.4606 1.06
90a -6.4798 111a 0.9536 1.16
91a -6.4139 104a 0.4148 1.09
91a -6.4139 105a 0.4606 1.85
92a -6.1968 108a 0.7986 5.48
92a -6.1968 109a 0.8565 8.19
92a -6.1968 111a 0.9536 5.68

177 singlet∆E (eV): 6.43Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 103a 0.2166 1.71
89a -6.6607 104a 0.4148 2.03
90a -6.4798 105a 0.4606 1.16
90a -6.4798 107a 0.6551 1.7
91a -6.4139 106a 0.6043 1.12
91a -6.4139 107a 0.6551 6.91
92a -6.1968 108a 0.7986 1.13
92a -6.1968 110a 0.9103 1.17
92a -6.1968 111a 0.9536 1.81
93a -6.1329 109a 0.8565 1.98

178 singlet∆E (eV): 6.44Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 101a -0.1385 1
89a -6.6607 104a 0.4148 3.74
92a -6.1968 108a 0.7986 3.33
92a -6.1968 109a 0.8565 6.36
93a -6.1329 108a 0.7986 1.08
93a -6.1329 112a 1.0040 1.25
94a -6.0236 109a 0.8565 3.23
94a -6.0236 112a 1.0040 3.92
95a -5.9587 112a 1.0040 2.2
95a -5.9587 114a 1.1630 4.81

179 singlet∆E (eV): 6.44Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4798 104a 0.4148 1.01
90a -6.4798 106a 0.6043 1.42
91a -6.4139 107a 0.6551 5.58
92a -6.1968 110a 0.9103 3.4
93a -6.1329 108a 0.7986 3.56
93a -6.1329 111a 0.9536 10.15
93a -6.1329 112a 1.0040 2.74
93a -6.1329 113a 1.1010 4.33
93a -6.1329 114a 1.1630 2.09
95a -5.9587 112a 1.0040 6.48

180 singlet∆E (eV): 6.45Osc. strength : 3.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4139 105a 0.4606 1.7
92a -6.1968 108a 0.7986 1.38
92a -6.1968 109a 0.8565 1.45
94a -6.0236 111a 0.9536 1.68
96a -5.6552 117a 1.4123 1.57
97a -4.9403 119a 1.7119 3.78
97a -4.9403 120a 1.7301 2.3
97a -4.9403 122a 2.0094 31.61
97a -4.9403 124a 2.2480 3.06
97a -4.9403 127a 2.4991 1.27

181 singlet∆E (eV): 6.45Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1968 108a 0.7986 2.45
93a -6.1329 108a 0.7986 1.49
94a -6.0236 111a 0.9536 1.43
95a -5.9587 112a 1.0040 2.28
97a -4.9403 118a 1.5609 1.07
97a -4.9403 120a 1.7301 1.71
97a -4.9403 121a 1.8628 18.57
97a -4.9403 122a 2.0094 1.65
97a -4.9403 123a 2.1317 3.48
97a -4.9403 124a 2.2480 13.01

182 singlet∆E (eV): 6.46Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 104a 0.4148 1.01
90a -6.4798 107a 0.6551 2.06
91a -6.4139 105a 0.4606 1.49
91a -6.4139 109a 0.8565 1.07
92a -6.1968 108a 0.7986 4.4
92a -6.1968 109a 0.8565 5.11
92a -6.1968 110a 0.9103 2.4
92a -6.1968 112a 1.0040 3.46
93a -6.1329 112a 1.0040 1.05
95a -5.9587 112a 1.0040 2.19

183 singlet∆E (eV): 6.46Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1.68
89a -6.6607 104a 0.4148 1.14
90a -6.4798 106a 0.6043 1.71
90a -6.4798 107a 0.6551 10.57
91a -6.4139 107a 0.6551 4.65
93a -6.1329 107a 0.6551 1.74
93a -6.1329 110a 0.9103 2.87
93a -6.1329 113a 1.1010 5.07
95a -5.9587 114a 1.1630 27.38
95a -5.9587 117a 1.4123 1.55

184 singlet∆E (eV): 6.47Osc. strength : 7.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 104a 0.4148 1.38
90a -6.4798 105a 0.4606 3.98
90a -6.4798 107a 0.6551 7.44
92a -6.1968 108a 0.7986 1.52
92a -6.1968 109a 0.8565 2.51
92a -6.1968 110a 0.9103 1.04
92a -6.1968 111a 0.9536 3.18
93a -6.1329 110a 0.9103 4.76
93a -6.1329 112a 1.0040 2.02
93a -6.1329 113a 1.1010 7.78

185 singlet∆E (eV): 6.48Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 1.32
89a -6.6607 104a 0.4148 4.8
89a -6.6607 105a 0.4606 1.52
89a -6.6607 107a 0.6551 3.38
90a -6.4798 105a 0.4606 2.33
90a -6.4798 106a 0.6043 2.22
90a -6.4798 107a 0.6551 6.59
91a -6.4139 106a 0.6043 2.84
92a -6.1968 106a 0.6043 1.01
92a -6.1968 110a 0.9103 5.05

186 singlet∆E (eV): 6.48Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 102a 0.1268 2.58
88a -6.9745 103a 0.2166 1.98
89a -6.6607 104a 0.4148 6.46
89a -6.6607 105a 0.4606 1.17
89a -6.6607 109a 0.8565 1.28
89a -6.6607 110a 0.9103 1.22
89a -6.6607 113a 1.1010 1.23
90a -6.4798 105a 0.4606 1.09
90a -6.4798 107a 0.6551 3.14
90a -6.4798 108a 0.7986 1.06

187 singlet∆E (eV): 6.49Osc. strength : 9.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 104a 0.4148 12.9
89a -6.6607 107a 0.6551 1.53
90a -6.4798 104a 0.4148 1.15
90a -6.4798 105a 0.4606 1.47
90a -6.4798 106a 0.6043 1.94
90a -6.4798 107a 0.6551 6.29
90a -6.4798 109a 0.8565 1.03
92a -6.1968 108a 0.7986 10.3
92a -6.1968 109a 0.8565 13.16
92a -6.1968 111a 0.9536 1.01

188 singlet∆E (eV): 6.50Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 104a 0.4148 1.97
89a -6.6607 105a 0.4606 1.15
90a -6.4798 107a 0.6551 2.16
92a -6.1968 109a 0.8565 2.38
92a -6.1968 111a 0.9536 6.23
92a -6.1968 113a 1.1010 1.19
93a -6.1329 108a 0.7986 1.61
93a -6.1329 111a 0.9536 1.51
93a -6.1329 112a 1.0040 19.51
93a -6.1329 113a 1.1010 2.67

189 singlet∆E (eV): 6.51Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.9745 105a 0.4606 1.26
89a -6.6607 104a 0.4148 4.62
90a -6.4798 105a 0.4606 4.16
90a -6.4798 107a 0.6551 6.75
90a -6.4798 112a 1.0040 1.07
90a -6.4798 113a 1.1010 1.87
91a -6.4139 113a 1.1010 1.06
92a -6.1968 108a 0.7986 3.48
92a -6.1968 111a 0.9536 21.78
92a -6.1968 112a 1.0040 1.52

190 singlet∆E (eV): 6.52Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 105a 0.4606 5.78
90a -6.4798 107a 0.6551 5.58
93a -6.1329 112a 1.0040 1.29
94a -6.0236 112a 1.0040 1.44
94a -6.0236 114a 1.1630 1.18
95a -5.9587 114a 1.1630 1.4
95a -5.9587 116a 1.3043 2.7
97a -4.9403 123a 2.1317 3.35
97a -4.9403 124a 2.2480 1.32
97a -4.9403 125a 2.3096 1.2

191 singlet∆E (eV): 6.53Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 104a 0.4148 1.33
89a -6.6607 105a 0.4606 7.58
89a -6.6607 111a 0.9536 1.01
90a -6.4798 107a 0.6551 4.24
93a -6.1329 109a 0.8565 2.6
93a -6.1329 111a 0.9536 4.52
93a -6.1329 112a 1.0040 4.66
93a -6.1329 113a 1.1010 5.31
94a -6.0236 109a 0.8565 1.35
94a -6.0236 112a 1.0040 1.58

192 singlet∆E (eV): 6.54Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 102a 0.1268 15.01
87a -7.2271 105a 0.4606 3.96
89a -6.6607 105a 0.4606 7.24
89a -6.6607 106a 0.6043 1.94
89a -6.6607 107a 0.6551 5.07
92a -6.1968 111a 0.9536 3.19
92a -6.1968 113a 1.1010 2.05
94a -6.0236 115a 1.2788 1.49
94a -6.0236 116a 1.3043 3.05
95a -5.9587 113a 1.1010 1.04

193 singlet∆E (eV): 6.55Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 102a 0.1268 6.04
87a -7.2271 105a 0.4606 1.92
88a -6.9745 102a 0.1268 6.66
88a -6.9745 103a 0.2166 1.99
89a -6.6607 102a 0.1268 1.35
89a -6.6607 104a 0.4148 1.54
89a -6.6607 105a 0.4606 29.79
89a -6.6607 107a 0.6551 1.46
89a -6.6607 111a 0.9536 1.1
93a -6.1329 111a 0.9536 2.03

194 singlet∆E (eV): 6.55Osc. strength : 6.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 102a 0.1268 19.54
87a -7.2271 103a 0.2166 1.47
87a -7.2271 105a 0.4606 7.2
89a -6.6607 104a 0.4148 1.4
90a -6.4798 108a 0.7986 1.14
91a -6.4139 109a 0.8565 1.1
93a -6.1329 108a 0.7986 1.41
93a -6.1329 112a 1.0040 1.03
93a -6.1329 113a 1.1010 7.22
93a -6.1329 115a 1.2788 1.11

195 singlet∆E (eV): 6.56Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 102a 0.1268 4.62
87a -7.2271 105a 0.4606 1.4
88a -6.9745 102a 0.1268 1.48
89a -6.6607 105a 0.4606 6.27
93a -6.1329 109a 0.8565 1.14
94a -6.0236 113a 1.1010 1.51
94a -6.0236 114a 1.1630 4.12
97a -4.9403 122a 2.0094 1.77
97a -4.9403 123a 2.1317 5.26
97a -4.9403 124a 2.2480 1.62

196 singlet∆E (eV): 6.56Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 102a 0.1268 2.54
88a -6.9745 102a 0.1268 1.22
89a -6.6607 106a 0.6043 1.45
89a -6.6607 107a 0.6551 1.73
90a -6.4798 109a 0.8565 1.41
92a -6.1968 114a 1.1630 1.51
94a -6.0236 115a 1.2788 1.09
94a -6.0236 116a 1.3043 1.09
95a -5.9587 115a 1.2788 1.07
95a -5.9587 116a 1.3043 4.4

197 singlet∆E (eV): 6.57Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 102a 0.1268 12.22
87a -7.2271 105a 0.4606 3.51
88a -6.9745 102a 0.1268 1.36
89a -6.6607 105a 0.4606 3.41
90a -6.4798 108a 0.7986 3.82
91a -6.4139 108a 0.7986 1.27
91a -6.4139 109a 0.8565 2.09
92a -6.1968 115a 1.2788 1.03
93a -6.1329 108a 0.7986 2.14
93a -6.1329 111a 0.9536 5.84

198 singlet∆E (eV): 6.57Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 107a 0.6551 1.39
90a -6.4798 110a 0.9103 1.12
91a -6.4139 109a 0.8565 1.06
93a -6.1329 111a 0.9536 1.73
93a -6.1329 113a 1.1010 3.75
93a -6.1329 114a 1.1630 1.88
94a -6.0236 115a 1.2788 1.52
98a -4.9292 121a 1.8628 1.14
98a -4.9292 122a 2.0094 6.4
98a -4.9292 125a 2.3096 5.15

199 singlet∆E (eV): 6.58Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2271 102a 0.1268 3.67
87a -7.2271 105a 0.4606 1.22
88a -6.9745 102a 0.1268 1.11
88a -6.9745 106a 0.6043 4.16
89a -6.6607 106a 0.6043 3.8
89a -6.6607 107a 0.6551 8.37
89a -6.6607 110a 0.9103 2.37
89a -6.6607 112a 1.0040 1.07
90a -6.4798 106a 0.6043 1.72
90a -6.4798 110a 0.9103 3.85

200 singlet∆E (eV): 6.59Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6607 107a 0.6551 2.31
90a -6.4798 109a 0.8565 1.75
90a -6.4798 110a 0.9103 2.28
91a -6.4139 106a 0.6043 1.15
91a -6.4139 108a 0.7986 2.86
92a -6.1968 113a 1.1010 2.55
92a -6.1968 114a 1.1630 5.62
92a -6.1968 115a 1.2788 1.07
93a -6.1329 110a 0.9103 2.01
93a -6.1329 112a 1.0040 1.19

Final results

Total Energy -1951.45755506 Eh
Final Single Point Energy -1951.37919573
CPCM Dielectric -0.90175526 Eh
Nuclear Repulsion 2550.73347895 Eh

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