GENERAL INFO

Title: /Principal_dataset/3j 3j-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328687
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O2S3
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 C20 1.760100
S2 C18 1.759493
N3 H25 1.008269
N3 C21 1.374521
N3 H26 1.026922
N4 H27 1.032464
N4 C15 1.366486
N4 H28 1.008208
O5 C24 1.265704
O6 C14 1.268418
C7 C13 1.512545
C7 H29 1.096681
C7 C23 1.516218
C7 C11 1.509454
C8 C9 1.360888
C8 H30 1.081143
C8 S10 1.709789
C9 C11 1.425966
C9 H31 1.083044
S10 C12 1.712533
C11 C12 1.364824
C12 H32 1.079915
C13 C14 1.429754
C13 C15 1.390752
C14 N16 1.366815
C15 N17 1.349509
N16 C18 1.334223
N17 C18 1.341733
N19 C21 1.346511
N19 C20 1.342824
C20 N22 1.333674
C21 C23 1.391464
N22 C24 1.369615
C23 C24 1.427644

Solvation input

CPCM Dielectric -0.86612999Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2172.98160276 Eh
Nuclear Repulsion 2426.24971145 Eh
Electronic Energy -4599.23131421 Eh
One Electron Energy -7903.90535689 Eh
Two Electron Energy 3304.67404268 Eh
Potential Energy -4338.54972852 Eh
Kinetic Energy 2165.56812576 Eh
Virial Ratio 2.00342334

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.84292 -0.52959 3.31333
y -1.30630 2.13704 0.83074
z 6.49885 2.31503 8.81387
μ [Debye] 24.02673

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 -79.856735 0.00 0 0.0000
1 singlet -79.718595 3.76 30318 329.841 3.12E-03 8.81E-02 -5.44E-02 -1.52E-01 1.84E-01
2 singlet -79.717636 3.79 30529 327.565 2.87E-02 5.20E-01 -1.90E-01 -4.79E-02 5.56E-01
3 singlet -79.711152 3.96 31952 312.977 6.37E-02 -1.77E-01 5.67E-02 -7.88E-01 8.10E-01
4 singlet -79.706488 4.09 32975 303.262 3.86E-02 1.34E-01 5.86E-01 -1.53E-01 6.20E-01
5 singlet -79.705919 4.10 33100 302.118 3.96E-02 1.94E-01 5.87E-01 1.05E-01 6.27E-01
6 singlet -79.701567 4.22 34055 293.643 3.83E-02 5.26E-01 -3.03E-01 3.64E-02 6.09E-01
7 singlet -79.700613 4.25 34265 291.850 3.37E-02 -2.02E-01 -1.65E-01 -5.05E-01 5.69E-01
8 singlet -79.700004 4.26 34398 290.715 2.80E-01 1.50 -4.35E-01 -4.83E-01 1.63
9 singlet -79.698445 4.31 34740 287.853 1.61E-01 -1.13 2.33E-01 4.16E-01 1.23
10 singlet -79.697739 4.33 34895 286.574 9.53E-02 8.32E-01 -2.11E-01 -4.02E-01 9.48E-01
11 singlet -79.697024 4.35 35052 285.292 4.62E-03 -1.01E-01 8.93E-02 1.58E-01 2.08E-01
12 singlet -79.696862 4.35 35088 285.003 1.95E-02 -4.09E-01 6.17E-02 1.09E-01 4.28E-01
13 singlet -79.695581 4.39 35369 282.737 2.24E-02 4.55E-01 -3.10E-02 -2.12E-02 4.57E-01
14 singlet -79.693337 4.45 35862 278.853 8.70E-02 1.05E-01 -1.51E-01 -8.74E-01 8.94E-01
15 singlet -79.693140 4.45 35905 278.518 2.26E-03 -1.06E-01 7.16E-02 -6.61E-02 1.44E-01
16 singlet -79.692528 4.47 36039 277.480 1.56E-03 7.01E-02 -2.63E-02 -9.31E-02 1.19E-01
17 singlet -79.689262 4.56 36756 272.069 9.24E-03 1.45E-01 1.94E-01 1.53E-01 2.87E-01
18 singlet -79.689147 4.56 36781 271.883 4.13E-02 1.86E-01 5.75E-01 -5.85E-02 6.08E-01
19 singlet -79.688665 4.57 36887 271.103 2.39E-02 6.35E-02 6.65E-02 4.52E-01 4.62E-01
20 singlet -79.687417 4.61 37161 269.103 6.37E-02 -3.72E-01 3.74E-02 -6.52E-01 7.51E-01
21 singlet -79.686512 4.63 37359 267.673 2.75E-02 2.84E-01 -2.43E-01 3.20E-01 4.92E-01
22 singlet -79.684805 4.68 37734 265.015 1.75E-02 -3.31E-01 2.00E-01 -5.14E-02 3.91E-01
23 singlet -79.683705 4.71 37975 263.331 2.28E-02 -4.06E-02 -2.63E-01 3.56E-01 4.45E-01
24 singlet -79.682503 4.74 38239 261.514 3.63E-03 1.36E-01 9.88E-02 -5.39E-02 1.76E-01
25 singlet -79.682152 4.75 38316 260.988 3.42E-03 1.71E-01 -5.47E-03 7.76E-03 1.71E-01
26 singlet -79.681753 4.76 38404 260.392 8.01E-03 -1.28E-01 3.65E-02 -2.25E-01 2.62E-01
27 singlet -79.681315 4.77 38500 259.743 1.87E-02 -2.23E-01 -1.39E-01 3.01E-01 4.00E-01
28 singlet -79.680486 4.80 38682 258.522 2.28E-03 -4.43E-02 -6.41E-02 1.15E-01 1.39E-01
29 singlet -79.679879 4.81 38815 257.635 1.35E-02 2.37E-01 1.11E-01 -2.14E-01 3.39E-01
30 singlet -79.679819 4.81 38828 257.546 6.78E-03 7.60E-02 1.79E-01 -1.39E-01 2.39E-01
31 singlet -79.679423 4.82 38915 256.972 2.29E-02 1.35E-02 -3.62E-01 -2.50E-01 4.40E-01
32 singlet -79.678608 4.85 39094 255.795 1.91E-02 2.72E-01 -2.73E-01 1.07E-01 4.01E-01
33 singlet -79.678459 4.85 39127 255.582 1.42E-02 -5.15E-02 -1.13E-01 -3.22E-01 3.45E-01
34 singlet -79.678065 4.86 39213 255.018 4.93E-02 -3.94E-01 -3.11E-01 -4.01E-01 6.43E-01
35 singlet -79.677438 4.88 39351 254.126 6.65E-03 9.59E-02 -9.56E-02 1.93E-01 2.35E-01
36 singlet -79.676569 4.90 39542 252.901 1.47E-02 -1.58E-01 2.97E-01 9.44E-02 3.49E-01
37 singlet -79.675866 4.92 39696 251.918 4.84E-02 -5.97E-01 1.04E-01 1.83E-01 6.33E-01
38 singlet -79.675162 4.94 39850 250.941 1.62E-02 1.55E-02 -2.61E-01 -2.56E-01 3.65E-01
39 singlet -79.673908 4.97 40126 249.220 2.23E-02 1.93E-01 -8.07E-02 -3.73E-01 4.28E-01
40 singlet -79.673750 4.98 40160 249.004 4.46E-02 3.07E-01 -5.16E-02 -5.18E-01 6.05E-01
41 singlet -79.673293 4.99 40261 248.385 1.15E-03 5.02E-03 -9.47E-02 2.08E-02 9.72E-02
42 singlet -79.672735 5.01 40383 247.632 6.68E-02 -6.53E-01 2.78E-01 -2.02E-01 7.38E-01
43 singlet -79.672213 5.02 40498 246.930 2.54E-02 -4.01E-01 1.48E-01 -1.55E-01 4.55E-01
44 singlet -79.672072 5.02 40529 246.742 6.13E-02 -2.16E-01 1.62E-01 6.51E-01 7.05E-01
45 singlet -79.670758 5.06 40817 244.999 4.90E-02 -6.22E-01 7.92E-02 4.11E-02 6.28E-01
46 singlet -79.669945 5.08 40995 243.933 4.62E-04 -4.87E-02 -3.64E-02 2.59E-03 6.09E-02
47 singlet -79.669012 5.11 41200 242.719 1.20E-02 -2.62E-01 2.60E-02 -1.64E-01 3.10E-01
48 singlet -79.668368 5.13 41342 241.890 2.41E-04 5.10E-03 -4.24E-02 9.62E-03 4.38E-02
49 singlet -79.667906 5.14 41443 241.299 3.44E-02 3.82E-01 -3.56E-01 8.39E-03 5.23E-01
50 singlet -79.667669 5.14 41495 240.996 2.07E-02 3.21E-01 -1.01E-01 -2.25E-01 4.05E-01
51 singlet -79.667319 5.15 41572 240.551 2.93E-02 -2.47E-01 1.08E-02 4.12E-01 4.81E-01
52 singlet -79.666877 5.17 41669 239.991 2.05E-03 5.52E-02 -1.08E-01 3.76E-02 1.27E-01
53 singlet -79.666482 5.18 41755 239.493 7.63E-04 6.48E-02 1.48E-02 3.99E-02 7.75E-02
54 singlet -79.665687 5.20 41930 238.496 2.10E-03 1.18E-01 7.77E-03 -4.97E-02 1.28E-01
55 singlet -79.665248 5.21 42026 237.949 2.46E-02 7.74E-02 -4.13E-01 -1.27E-01 4.39E-01
56 singlet -79.665064 5.22 42067 237.720 1.28E-02 2.83E-01 7.08E-03 -1.41E-01 3.16E-01
57 singlet -79.664331 5.24 42227 236.815 5.20E-02 -2.93E-01 -1.37E-02 5.65E-01 6.37E-01
58 singlet -79.663963 5.25 42308 236.363 2.46E-02 -2.93E-01 -2.11E-01 -2.47E-01 4.37E-01
59 singlet -79.663559 5.26 42397 235.868 7.97E-03 -1.01E-01 4.95E-02 2.21E-01 2.48E-01
60 singlet -79.663415 5.26 42428 235.693 7.41E-04 2.52E-02 4.69E-04 7.14E-02 7.58E-02
61 singlet -79.663096 5.27 42499 235.305 5.32E-03 -2.79E-02 -4.17E-02 1.96E-01 2.03E-01
62 singlet -79.662944 5.27 42532 235.120 2.33E-04 2.39E-02 3.24E-03 3.49E-02 4.25E-02
63 singlet -79.662012 5.30 42736 233.995 6.81E-04 8.41E-03 -7.18E-02 3.38E-03 7.24E-02
64 singlet -79.661549 5.31 42838 233.440 7.74E-03 6.13E-02 2.29E-01 -5.38E-02 2.43E-01
65 singlet -79.660842 5.33 42993 232.596 1.72E-03 3.25E-02 2.41E-02 1.07E-01 1.14E-01
66 singlet -79.660463 5.34 43076 232.148 2.89E-02 -1.57E-01 3.85E-01 -2.19E-01 4.70E-01
67 singlet -79.659937 5.36 43192 231.527 3.12E-02 -4.01E-01 -2.43E-01 -1.31E-01 4.87E-01
68 singlet -79.659839 5.36 43213 231.412 2.11E-02 -4.16E-02 -3.96E-01 5.16E-02 4.01E-01
69 singlet -79.659375 5.37 43315 230.868 2.91E-03 -6.67E-02 -7.38E-02 1.10E-01 1.48E-01
70 singlet -79.659198 5.38 43354 230.661 4.49E-03 3.78E-02 1.21E-01 1.33E-01 1.84E-01
71 singlet -79.658820 5.39 43437 230.221 3.17E-03 7.44E-02 8.27E-03 -1.35E-01 1.55E-01
72 singlet -79.658550 5.39 43496 229.907 2.38E-02 -2.83E-01 -2.70E-01 -1.64E-01 4.24E-01
73 singlet -79.658200 5.40 43573 229.502 2.44E-02 -4.05E-01 -1.42E-01 6.89E-03 4.30E-01
74 singlet -79.658058 5.41 43604 229.338 7.06E-03 2.09E-01 6.26E-02 -7.47E-02 2.30E-01
75 singlet -79.657713 5.42 43680 228.940 7.57E-03 -3.58E-02 -1.23E-02 -2.35E-01 2.38E-01
76 singlet -79.657443 5.42 43739 228.630 2.20E-02 3.29E-01 2.16E-01 1.02E-01 4.06E-01
77 singlet -79.656796 5.44 43881 227.890 7.21E-04 -2.12E-03 5.79E-03 -7.33E-02 7.36E-02
78 singlet -79.656701 5.44 43902 227.782 1.21E-02 -3.77E-02 2.40E-01 1.78E-01 3.01E-01
79 singlet -79.656434 5.45 43961 227.478 9.94E-04 7.43E-02 3.05E-02 -3.14E-02 8.63E-02
80 singlet -79.656281 5.45 43994 227.304 3.38E-03 1.40E-01 -4.98E-02 -5.68E-02 1.59E-01
81 singlet -79.656185 5.46 44015 227.196 7.48E-03 1.82E-01 -9.30E-04 -1.50E-01 2.36E-01
82 singlet -79.655969 5.46 44063 226.951 2.49E-03 1.00E-01 4.03E-02 -8.30E-02 1.36E-01
83 singlet -79.655570 5.47 44150 226.501 9.54E-03 -2.34E-01 -8.38E-02 9.51E-02 2.66E-01
84 singlet -79.655129 5.49 44247 226.006 2.57E-03 8.31E-02 8.01E-02 -7.65E-02 1.38E-01
85 singlet -79.654394 5.51 44408 225.185 8.42E-04 -1.72E-03 -7.75E-02 -1.50E-02 7.90E-02
86 singlet -79.654263 5.51 44437 225.039 3.21E-02 -3.30E-01 -3.58E-01 3.29E-02 4.88E-01
87 singlet -79.654099 5.51 44473 224.857 2.02E-02 1.51E-01 -2.97E-01 -1.96E-01 3.86E-01
88 singlet -79.653825 5.52 44533 224.554 1.09E-02 -9.78E-02 -2.24E-01 1.44E-01 2.84E-01
89 singlet -79.652869 5.55 44743 223.501 9.56E-03 -2.30E-01 -3.39E-02 1.26E-01 2.65E-01
90 singlet -79.652638 5.55 44794 223.247 1.27E-02 -4.05E-02 8.75E-02 -2.90E-01 3.06E-01
91 singlet -79.652426 5.56 44840 223.015 5.70E-03 -5.89E-02 6.52E-02 1.84E-01 2.04E-01
92 singlet -79.651847 5.58 44967 222.386 1.27E-02 -2.29E-02 -2.69E-01 1.42E-01 3.05E-01
93 singlet -79.651476 5.59 45049 221.983 1.42E-02 2.84E-01 8.95E-02 1.23E-01 3.22E-01
94 singlet -79.651262 5.59 45096 221.753 8.39E-03 1.54E-01 1.01E-01 -1.64E-01 2.47E-01
95 singlet -79.651230 5.59 45103 221.718 1.59E-02 -3.29E-01 -1.56E-03 9.01E-02 3.41E-01
96 singlet -79.650619 5.61 45237 221.060 3.56E-02 -4.96E-01 -9.76E-02 5.54E-02 5.09E-01
97 singlet -79.650163 5.62 45337 220.572 6.05E-03 -3.19E-02 1.86E-01 8.93E-02 2.09E-01
98 singlet -79.649766 5.63 45424 220.149 1.44E-02 -2.96E-01 7.14E-02 1.07E-01 3.23E-01
99 singlet -79.649584 5.64 45464 219.956 1.16E-03 3.17E-02 8.04E-02 3.12E-02 9.19E-02
100 singlet -79.649222 5.65 45544 219.572 4.42E-02 -5.27E-01 1.87E-01 7.88E-02 5.65E-01
101 singlet -79.648828 5.66 45630 219.157 2.39E-03 -9.56E-02 -7.34E-02 -5.20E-02 1.31E-01
102 singlet -79.648425 5.67 45719 218.732 1.59E-02 -1.55E-01 6.98E-02 2.93E-01 3.38E-01
103 singlet -79.648008 5.68 45810 218.295 1.89E-02 2.06E-01 -2.77E-01 -1.28E-01 3.68E-01
104 singlet -79.647933 5.68 45826 218.217 6.58E-03 1.04E-01 1.67E-01 9.07E-02 2.17E-01
105 singlet -79.647638 5.69 45891 217.909 3.06E-03 1.92E-02 1.19E-02 1.46E-01 1.48E-01
106 singlet -79.647244 5.70 45978 217.499 1.68E-02 3.38E-01 4.44E-02 -6.74E-02 3.47E-01
107 singlet -79.647014 5.71 46028 217.260 5.93E-02 5.70E-01 -2.83E-01 1.36E-01 6.51E-01
108 singlet -79.646782 5.71 46079 217.020 1.05E-02 -2.59E-01 6.23E-02 -6.27E-02 2.74E-01
109 singlet -79.646662 5.72 46105 216.896 8.56E-03 -1.50E-01 -5.50E-02 -1.88E-01 2.47E-01
110 singlet -79.646505 5.72 46140 216.735 8.85E-03 1.86E-01 4.31E-02 -1.63E-01 2.51E-01
111 singlet -79.646066 5.73 46236 216.283 8.46E-03 1.28E-01 1.67E-01 1.25E-01 2.45E-01
112 singlet -79.645874 5.74 46278 216.085 1.08E-02 1.98E-01 1.25E-01 -1.46E-01 2.77E-01
113 singlet -79.645634 5.74 46331 215.841 1.05E-04 4.12E-03 -2.37E-02 -1.29E-02 2.73E-02
114 singlet -79.645287 5.75 46407 215.486 8.08E-03 7.86E-02 1.72E-03 -2.26E-01 2.39E-01
115 singlet -79.645203 5.76 46426 215.401 1.52E-02 -1.01E-01 3.10E-01 3.32E-02 3.28E-01
116 singlet -79.645025 5.76 46465 215.219 7.66E-03 2.85E-02 2.04E-01 -1.08E-01 2.33E-01
117 singlet -79.644756 5.77 46524 214.947 2.74E-03 1.34E-01 3.31E-02 -1.70E-02 1.39E-01
118 singlet -79.644385 5.78 46605 214.571 1.37E-02 -2.68E-01 -1.30E-01 9.14E-02 3.11E-01
119 singlet -79.643992 5.79 46691 214.175 7.27E-03 -1.58E-01 -5.86E-02 -1.50E-01 2.26E-01
120 singlet -79.643658 5.80 46765 213.839 2.06E-02 -3.28E-01 -6.16E-02 1.84E-01 3.81E-01
121 singlet -79.642912 5.82 46928 213.093 1.33E-02 6.05E-02 -2.59E-01 1.49E-01 3.05E-01
122 singlet -79.642638 5.83 46989 212.820 4.01E-02 3.75E-01 -4.15E-02 -3.72E-01 5.30E-01
123 singlet -79.642475 5.83 47024 212.658 1.81E-02 -7.91E-02 3.47E-01 -5.51E-03 3.56E-01
124 singlet -79.642173 5.84 47091 212.359 7.71E-03 -4.93E-03 1.67E-01 1.60E-01 2.32E-01
125 singlet -79.641830 5.85 47166 212.020 8.30E-04 4.65E-02 -5.02E-02 -3.32E-02 7.61E-02
126 singlet -79.641788 5.85 47175 211.979 4.99E-03 5.76E-03 1.69E-01 7.80E-02 1.86E-01
127 singlet -79.641375 5.86 47266 211.571 1.16E-02 -1.71E-01 1.41E-01 1.77E-01 2.84E-01
128 singlet -79.641180 5.87 47309 211.380 5.78E-02 6.31E-01 5.88E-02 2.92E-02 6.34E-01
129 singlet -79.640745 5.88 47404 210.955 2.39E-02 -7.38E-03 2.43E-01 -3.26E-01 4.07E-01
130 singlet -79.640439 5.89 47471 210.656 4.43E-04 -8.24E-03 -3.91E-02 -3.84E-02 5.54E-02
131 singlet -79.640159 5.89 47533 210.383 4.10E-02 -3.39E-01 3.58E-01 1.99E-01 5.33E-01
132 singlet -79.639852 5.90 47600 210.086 6.34E-03 -2.08E-01 -1.25E-02 -1.71E-02 2.09E-01
133 singlet -79.639473 5.91 47683 209.719 4.55E-02 4.46E-01 -2.27E-01 2.51E-01 5.60E-01
134 singlet -79.639199 5.92 47743 209.456 4.66E-02 2.86E-01 4.62E-01 1.61E-01 5.67E-01
135 singlet -79.639147 5.92 47755 209.405 7.26E-03 -1.71E-01 -6.25E-02 1.30E-01 2.23E-01
136 singlet -79.638793 5.93 47833 209.065 4.06E-03 -4.24E-02 -2.59E-02 1.59E-01 1.67E-01
137 singlet -79.638401 5.94 47918 208.690 1.44E-02 -3.08E-01 1.61E-02 5.89E-02 3.14E-01
138 singlet -79.638184 5.95 47966 208.483 2.40E-02 3.60E-01 1.60E-01 9.74E-02 4.06E-01
139 singlet -79.638158 5.95 47972 208.458 1.58E-02 1.41E-01 -1.34E-01 -2.65E-01 3.29E-01
140 singlet -79.637902 5.95 48028 208.214 9.71E-03 1.76E-01 3.88E-02 -1.84E-01 2.58E-01
141 singlet -79.637663 5.96 48081 207.986 1.34E-02 -1.89E-01 -1.79E-01 -1.55E-01 3.03E-01
142 singlet -79.637523 5.96 48111 207.854 2.25E-02 7.16E-02 1.75E-01 -3.43E-01 3.92E-01
143 singlet -79.636966 5.98 48233 207.328 1.40E-02 -2.10E-02 -5.45E-02 3.04E-01 3.09E-01
144 singlet -79.636912 5.98 48245 207.276 2.99E-02 3.51E-01 8.12E-02 -2.72E-01 4.52E-01
145 singlet -79.636710 5.99 48290 207.086 6.97E-03 1.32E-01 -1.05E-02 1.72E-01 2.18E-01
146 singlet -79.636525 5.99 48330 206.912 3.04E-02 -2.79E-02 4.53E-01 -3.24E-02 4.55E-01
147 singlet -79.636397 6.00 48358 206.792 8.79E-03 1.38E-01 1.78E-01 9.40E-02 2.44E-01
148 singlet -79.635756 6.01 48499 206.192 1.14E-02 1.67E-01 -8.11E-02 -2.08E-01 2.79E-01
149 singlet -79.635534 6.02 48548 205.985 6.25E-02 5.99E-01 2.49E-01 5.13E-02 6.51E-01
150 singlet -79.635454 6.02 48565 205.910 1.57E-02 -1.64E-03 2.61E-01 1.96E-01 3.27E-01
151 singlet -79.635138 6.03 48635 205.617 5.06E-03 6.15E-02 1.73E-01 2.37E-02 1.85E-01
152 singlet -79.634832 6.04 48702 205.334 1.16E-02 -2.21E-01 -1.51E-01 -8.06E-02 2.80E-01
153 singlet -79.634705 6.04 48730 205.216 1.67E-02 -1.87E-01 -2.41E-01 -1.40E-01 3.36E-01
154 singlet -79.634197 6.06 48841 204.747 3.69E-02 -3.12E-01 -3.82E-01 -7.14E-02 4.99E-01
155 singlet -79.634104 6.06 48861 204.662 4.18E-02 -2.95E-01 -3.97E-01 -1.91E-01 5.31E-01
156 singlet -79.633915 6.06 48903 204.488 3.07E-03 -1.83E-02 -1.42E-01 -4.21E-03 1.43E-01
157 singlet -79.633817 6.07 48924 204.399 1.20E-02 1.36E-01 1.59E-01 1.91E-01 2.84E-01
158 singlet -79.633257 6.08 49047 203.886 3.44E-02 -3.15E-01 -9.06E-03 -3.62E-01 4.80E-01
159 singlet -79.632931 6.09 49119 203.589 8.87E-03 4.44E-03 -2.62E-02 -2.42E-01 2.43E-01
160 singlet -79.632759 6.09 49157 203.433 5.69E-04 3.86E-02 2.93E-03 4.81E-02 6.18E-02
161 singlet -79.632388 6.10 49238 203.096 1.66E-02 -2.82E-01 -1.76E-01 -9.57E-03 3.33E-01
162 singlet -79.632253 6.11 49268 202.974 6.33E-03 3.49E-02 2.09E-02 2.01E-01 2.05E-01
163 singlet -79.632117 6.11 49298 202.851 9.94E-03 -7.20E-02 2.46E-01 2.24E-02 2.57E-01
164 singlet -79.631615 6.13 49408 202.399 7.09E-03 8.48E-02 1.73E-01 -1.00E-01 2.17E-01
165 singlet -79.631475 6.13 49438 202.274 6.88E-03 -1.80E-01 -9.54E-02 6.56E-02 2.14E-01
166 singlet -79.631455 6.13 49443 202.256 1.18E-02 6.33E-02 2.57E-01 9.32E-02 2.81E-01
167 singlet -79.631313 6.13 49474 202.128 7.02E-03 2.06E-02 -3.53E-02 -2.12E-01 2.16E-01
168 singlet -79.631037 6.14 49535 201.881 8.92E-03 -1.89E-01 -8.72E-02 -1.26E-01 2.43E-01
169 singlet -79.630910 6.14 49563 201.767 7.44E-03 2.87E-02 1.27E-01 1.79E-01 2.22E-01
170 singlet -79.630737 6.15 49600 201.613 1.83E-02 3.02E-01 1.21E-01 -1.23E-01 3.48E-01
171 singlet -79.630438 6.16 49666 201.346 5.91E-04 -9.16E-03 -6.74E-03 -6.15E-02 6.26E-02
172 singlet -79.630114 6.17 49737 201.059 3.46E-02 -3.62E-01 -3.42E-02 3.11E-01 4.79E-01
173 singlet -79.629821 6.17 49802 200.799 6.47E-03 6.96E-02 1.89E-01 -4.50E-02 2.06E-01
174 singlet -79.629336 6.19 49908 200.371 6.02E-03 5.44E-03 -1.99E-01 -8.31E-03 1.99E-01
175 singlet -79.629122 6.19 49955 200.182 8.24E-03 -1.68E-01 1.20E-01 -1.06E-01 2.33E-01
176 singlet -79.629002 6.20 49981 200.077 5.51E-02 1.04E-01 -5.93E-01 1.81E-02 6.02E-01
177 singlet -79.628344 6.21 50126 199.501 2.08E-03 -1.08E-01 -3.57E-02 -2.39E-02 1.17E-01
178 singlet -79.628284 6.22 50139 199.448 6.81E-03 -8.33E-02 -1.84E-01 6.01E-02 2.11E-01
179 singlet -79.627983 6.22 50205 199.186 6.30E-02 -3.24E-01 -4.22E-01 -3.59E-01 6.42E-01
180 singlet -79.627912 6.23 50221 199.123 1.25E-02 -1.31E-01 2.49E-01 -5.14E-02 2.86E-01
181 singlet -79.627633 6.23 50282 198.881 1.54E-02 1.92E-01 2.52E-01 -2.21E-02 3.18E-01
182 singlet -79.627523 6.24 50306 198.786 7.40E-02 3.85E-01 -5.27E-01 -2.39E-01 6.95E-01
183 singlet -79.627426 6.24 50327 198.702 3.87E-02 -8.94E-02 4.33E-01 -2.38E-01 5.03E-01
184 singlet -79.626830 6.26 50458 198.186 2.71E-02 3.69E-02 -2.51E-01 3.35E-01 4.20E-01
185 singlet -79.626449 6.27 50542 197.859 3.11E-03 -6.12E-02 8.64E-02 -9.52E-02 1.42E-01
186 singlet -79.626270 6.27 50581 197.705 6.37E-02 -3.82E-02 3.24E-01 5.55E-01 6.44E-01
187 singlet -79.626188 6.27 50599 197.635 2.67E-02 3.59E-01 -1.85E-01 -1.00E-01 4.17E-01
188 singlet -79.625896 6.28 50663 197.385 5.23E-02 -2.00E-01 -5.47E-01 6.11E-03 5.83E-01
189 singlet -79.625530 6.29 50743 197.073 5.51E-03 1.02E-01 1.59E-01 2.29E-03 1.89E-01
190 singlet -79.625365 6.30 50780 196.931 1.63E-02 -1.76E-01 -1.18E-01 2.45E-01 3.25E-01
191 singlet -79.625237 6.30 50808 196.823 2.93E-02 -1.32E-01 3.22E-01 -2.61E-01 4.36E-01
192 singlet -79.624941 6.31 50873 196.572 5.22E-02 -2.91E-01 -4.34E-01 2.54E-01 5.81E-01
193 singlet -79.624900 6.31 50882 196.537 2.96E-03 -1.19E-01 -6.60E-02 -2.50E-02 1.38E-01
194 singlet -79.624572 6.32 50954 196.259 2.19E-02 -8.05E-02 3.37E-01 1.47E-01 3.76E-01
195 singlet -79.624281 6.33 51018 196.013 1.97E-02 -3.51E-01 4.35E-02 -4.23E-02 3.56E-01
196 singlet -79.623823 6.34 51118 195.628 1.09E-03 -1.00E-02 1.92E-02 8.10E-02 8.39E-02
197 singlet -79.623769 6.34 51130 195.583 1.85E-02 2.72E-01 -7.15E-02 2.00E-01 3.45E-01
198 singlet -79.623492 6.35 51191 195.351 1.71E-03 5.53E-02 -1.29E-02 -8.84E-02 1.05E-01
199 singlet -79.623385 6.35 51214 195.261 3.74E-03 -8.74E-02 -1.28E-01 8.51E-03 1.55E-01
200 singlet -79.623013 6.36 51296 194.950 5.55E-02 1.85E-02 5.58E-01 2.11E-01 5.97E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.76Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7002 100a 0.4662 3.24
97a -4.3122 98a 0.1949 82.38
97a -4.3122 99a 0.2130 8.87
97a -4.3122 101a 0.5271 2.09

2 singlet∆E (eV): 3.78Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7002 100a 0.4662 1.75
97a -4.3122 98a 0.1949 12.08
97a -4.3122 99a 0.2130 81.36
97a -4.3122 101a 0.5271 1.62

3 singlet∆E (eV): 3.96Osc. strength : 6.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7002 98a 0.1949 10.41
96a -4.7002 99a 0.2130 17.43
96a -4.7002 101a 0.5271 2.9
97a -4.3122 100a 0.4662 56.16
97a -4.3122 101a 0.5271 3.4
97a -4.3122 103a 0.7819 1.18

4 singlet∆E (eV): 4.09Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7253 98a 0.1949 22.83
95a -4.7253 99a 0.2130 27.27
95a -4.7253 100a 0.4662 32.59
95a -4.7253 101a 0.5271 1.49
95a -4.7253 103a 0.7819 5.3
95a -4.7253 104a 0.8227 4.94
95a -4.7253 105a 0.9406 1.24

5 singlet∆E (eV): 4.10Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 98a 0.1949 15.04
94a -4.7353 99a 0.2130 29.09
94a -4.7353 100a 0.4662 21.69
94a -4.7353 101a 0.5271 14.1
94a -4.7353 102a 0.6700 5.62
94a -4.7353 105a 0.9406 3.81
96a -4.7002 99a 0.2130 2.17
96a -4.7002 100a 0.4662 1.06

6 singlet∆E (eV): 4.22Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 98a 0.1949 1.51
93a -5.2551 99a 0.2130 2.31
96a -4.7002 98a 0.1949 3.19
96a -4.7002 100a 0.4662 9.64
96a -4.7002 103a 0.7819 1.65
97a -4.3122 98a 0.1949 1.38
97a -4.3122 99a 0.2130 4.72
97a -4.3122 100a 0.4662 3.75
97a -4.3122 101a 0.5271 38.98
97a -4.3122 102a 0.6700 16.59

7 singlet∆E (eV): 4.25Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 98a 0.1949 1.16
94a -4.7353 98a 0.1949 1.57
96a -4.7002 98a 0.1949 58.87
96a -4.7002 99a 0.2130 18.1
97a -4.3122 101a 0.5271 8.49
97a -4.3122 102a 0.6700 3.32
97a -4.3122 103a 0.7819 1.18

8 singlet∆E (eV): 4.26Osc. strength : 2.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7002 98a 0.1949 3.08
96a -4.7002 99a 0.2130 6.44
96a -4.7002 100a 0.4662 1.12
96a -4.7002 107a 1.0882 1.4
97a -4.3122 101a 0.5271 13.97
97a -4.3122 102a 0.6700 27.21
97a -4.3122 103a 0.7819 16.7
97a -4.3122 104a 0.8227 19.26
97a -4.3122 105a 0.9406 1.83

9 singlet∆E (eV): 4.31Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 98a 0.1949 5.07
94a -4.7353 99a 0.2130 3
94a -4.7353 103a 0.7819 1.56
94a -4.7353 104a 0.8227 8.2
94a -4.7353 105a 0.9406 4.3
94a -4.7353 107a 1.0882 3.26
94a -4.7353 108a 1.1906 1.92
94a -4.7353 109a 1.2409 1.68
96a -4.7002 98a 0.1949 1.16
96a -4.7002 99a 0.2130 2.71

10 singlet∆E (eV): 4.33Osc. strength : 9.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 98a 0.1949 12.71
94a -4.7353 99a 0.2130 10.32
94a -4.7353 103a 0.7819 4.19
94a -4.7353 104a 0.8227 17.11
94a -4.7353 105a 0.9406 7.33
94a -4.7353 107a 1.0882 3.4
94a -4.7353 108a 1.1906 3.72
94a -4.7353 109a 1.2409 1.29
96a -4.7002 105a 0.9406 1
96a -4.7002 107a 1.0882 1.21

11 singlet∆E (eV): 4.35Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7253 98a 0.1949 3.84
95a -4.7253 99a 0.2130 2.09
95a -4.7253 103a 0.7819 5.68
95a -4.7253 104a 0.8227 5.96
95a -4.7253 105a 0.9406 1.05
95a -4.7253 106a 1.0131 2.71
95a -4.7253 107a 1.0882 7.71
96a -4.7002 98a 0.1949 3.42
96a -4.7002 99a 0.2130 17.76
96a -4.7002 100a 0.4662 6.42

12 singlet∆E (eV): 4.35Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 99a 0.2130 1.1
95a -4.7253 98a 0.1949 6.59
95a -4.7253 99a 0.2130 4.19
95a -4.7253 103a 0.7819 9.22
95a -4.7253 104a 0.8227 11.18
95a -4.7253 105a 0.9406 1.86
95a -4.7253 106a 1.0131 4.54
95a -4.7253 107a 1.0882 12.54
95a -4.7253 108a 1.1906 1.46
95a -4.7253 109a 1.2409 1.07

13 singlet∆E (eV): 4.39Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 98a 0.1949 1.45
93a -5.2551 99a 0.2130 2.41
93a -5.2551 101a 0.5271 1.1
95a -4.7253 98a 0.1949 1.41
96a -4.7002 98a 0.1949 5.38
96a -4.7002 99a 0.2130 7.63
96a -4.7002 100a 0.4662 14.47
96a -4.7002 103a 0.7819 1.19
96a -4.7002 104a 0.8227 1.56
97a -4.3122 100a 0.4662 1.24

14 singlet∆E (eV): 4.45Osc. strength : 8.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 100a 0.4662 1.43
96a -4.7002 98a 0.1949 1.61
96a -4.7002 99a 0.2130 2.53
96a -4.7002 100a 0.4662 1.11
96a -4.7002 101a 0.5271 8.14
96a -4.7002 102a 0.6700 1.14
96a -4.7002 103a 0.7819 3.86
96a -4.7002 105a 0.9406 4.28
97a -4.3122 100a 0.4662 1.1
97a -4.3122 103a 0.7819 37.32

15 singlet∆E (eV): 4.45Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7253 98a 0.1949 50.99
95a -4.7253 99a 0.2130 26.86
95a -4.7253 103a 0.7819 6.91
95a -4.7253 104a 0.8227 3.65
95a -4.7253 105a 0.9406 1.04
95a -4.7253 106a 1.0131 1.68
95a -4.7253 107a 1.0882 4.91

16 singlet∆E (eV): 4.47Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 98a 0.1949 46.57
94a -4.7353 99a 0.2130 18.22
94a -4.7353 103a 0.7819 2.9
94a -4.7353 104a 0.8227 12.12
94a -4.7353 105a 0.9406 5.83
94a -4.7353 107a 1.0882 2.11
94a -4.7353 108a 1.1906 2.39
94a -4.7353 109a 1.2409 1.47
96a -4.7002 98a 0.1949 1.52

17 singlet∆E (eV): 4.56Osc. strength : 9.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 98a 0.1949 2.07
94a -4.7353 99a 0.2130 7.14
94a -4.7353 102a 0.6700 1.12
94a -4.7353 105a 0.9406 1.7
95a -4.7253 98a 0.1949 5.15
95a -4.7253 99a 0.2130 17.65
95a -4.7253 100a 0.4662 11.15
95a -4.7253 103a 0.7819 5.33
95a -4.7253 104a 0.8227 8.77
95a -4.7253 105a 0.9406 2.27

18 singlet∆E (eV): 4.56Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 98a 0.1949 7.15
94a -4.7353 99a 0.2130 16.19
94a -4.7353 100a 0.4662 9.5
94a -4.7353 101a 0.5271 4.32
94a -4.7353 102a 0.6700 4.71
94a -4.7353 103a 0.7819 2.54
94a -4.7353 105a 0.9406 7.13
94a -4.7353 108a 1.1906 3.26
95a -4.7253 98a 0.1949 4.29
95a -4.7253 99a 0.2130 12.51

19 singlet∆E (eV): 4.57Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 98a 0.1949 4
94a -4.7353 99a 0.2130 6.39
94a -4.7353 100a 0.4662 1.92
94a -4.7353 101a 0.5271 2.93
94a -4.7353 102a 0.6700 1.2
94a -4.7353 105a 0.9406 4.07
95a -4.7253 99a 0.2130 2.15
95a -4.7253 100a 0.4662 4.23
95a -4.7253 103a 0.7819 2.11
95a -4.7253 104a 0.8227 1.04

20 singlet∆E (eV): 4.61Osc. strength : 6.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 100a 0.4662 1.52
93a -5.2551 107a 1.0882 1.19
95a -4.7253 102a 0.6700 1.27
96a -4.7002 101a 0.5271 1.94
96a -4.7002 102a 0.6700 5.34
96a -4.7002 103a 0.7819 8.32
96a -4.7002 104a 0.8227 17.26
97a -4.3122 103a 0.7819 2.2
97a -4.3122 106a 1.0131 24.48
97a -4.3122 107a 1.0882 5.17

21 singlet∆E (eV): 4.63Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 99a 0.2130 1.15
94a -4.7353 100a 0.4662 1.17
96a -4.7002 100a 0.4662 27.49
96a -4.7002 102a 0.6700 12.63
96a -4.7002 104a 0.8227 1.87
96a -4.7002 105a 0.9406 1.75
96a -4.7002 108a 1.1906 1.18
97a -4.3122 99a 0.2130 1.01
97a -4.3122 103a 0.7819 2.08
97a -4.3122 104a 0.8227 7.72

22 singlet∆E (eV): 4.68Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 99a 0.2130 1.44
93a -5.2551 99a 0.2130 1.81
93a -5.2551 100a 0.4662 2.25
94a -4.7353 101a 0.5271 1.85
96a -4.7002 100a 0.4662 2.83
96a -4.7002 101a 0.5271 13.44
96a -4.7002 104a 0.8227 3.17
96a -4.7002 105a 0.9406 1.99
97a -4.3122 101a 0.5271 3.24
97a -4.3122 102a 0.6700 1.23

23 singlet∆E (eV): 4.71Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 98a 0.1949 1.11
94a -4.7353 102a 0.6700 1.61
95a -4.7253 102a 0.6700 1.03
96a -4.7002 100a 0.4662 7.14
96a -4.7002 101a 0.5271 23.05
96a -4.7002 102a 0.6700 19.45
96a -4.7002 103a 0.7819 2.34
96a -4.7002 104a 0.8227 1.17
96a -4.7002 106a 1.0131 1.02
96a -4.7002 108a 1.1906 1.27

24 singlet∆E (eV): 4.74Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 101a 0.5271 1.71
95a -4.7253 100a 0.4662 19.2
95a -4.7253 101a 0.5271 34.12
95a -4.7253 102a 0.6700 1.84
95a -4.7253 103a 0.7819 9.65
95a -4.7253 104a 0.8227 5.22
95a -4.7253 107a 1.0882 1.54
95a -4.7253 111a 1.3760 1.81
96a -4.7002 101a 0.5271 4.78
96a -4.7002 102a 0.6700 3.68

25 singlet∆E (eV): 4.75Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 100a 0.4662 15.83
94a -4.7353 101a 0.5271 9.96
94a -4.7353 106a 1.0131 1.87
95a -4.7253 100a 0.4662 1.38
95a -4.7253 101a 0.5271 11.6
95a -4.7253 103a 0.7819 2.72
96a -4.7002 100a 0.4662 1.97
96a -4.7002 101a 0.5271 22.54
96a -4.7002 102a 0.6700 4.11
96a -4.7002 105a 0.9406 1.12

26 singlet∆E (eV): 4.76Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 100a 0.4662 13.9
94a -4.7353 101a 0.5271 38.63
94a -4.7353 106a 1.0131 3.32
95a -4.7253 100a 0.4662 1.75
96a -4.7002 101a 0.5271 4.98
96a -4.7002 102a 0.6700 9.05
96a -4.7002 105a 0.9406 5.03
97a -4.3122 106a 1.0131 2.1
97a -4.3122 108a 1.1906 3.5
97a -4.3122 111a 1.3760 1.3

27 singlet∆E (eV): 4.77Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 98a 0.1949 1.25
92a -5.4719 100a 0.4662 1.57
93a -5.2551 98a 0.1949 11.29
93a -5.2551 99a 0.2130 7.57
94a -4.7353 100a 0.4662 10.69
94a -4.7353 102a 0.6700 13.35
94a -4.7353 105a 0.9406 2.68
94a -4.7353 108a 1.1906 2.05
96a -4.7002 100a 0.4662 4.57
96a -4.7002 101a 0.5271 3.23

28 singlet∆E (eV): 4.80Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 100a 0.4662 1.16
93a -5.2551 98a 0.1949 25.39
93a -5.2551 99a 0.2130 2.99
94a -4.7353 100a 0.4662 11.25
94a -4.7353 101a 0.5271 6.49
94a -4.7353 102a 0.6700 27.87
94a -4.7353 105a 0.9406 2.93
94a -4.7353 108a 1.1906 2.76
96a -4.7002 100a 0.4662 2.36
96a -4.7002 103a 0.7819 1.31

29 singlet∆E (eV): 4.81Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 99a 0.2130 1.3
93a -5.2551 98a 0.1949 18.67
93a -5.2551 99a 0.2130 7.68
93a -5.2551 104a 0.8227 1.49
95a -4.7253 101a 0.5271 2.09
95a -4.7253 102a 0.6700 30.37
95a -4.7253 104a 0.8227 2.59
95a -4.7253 105a 0.9406 3.33
95a -4.7253 110a 1.3037 1.55
96a -4.7002 102a 0.6700 5.04

30 singlet∆E (eV): 4.81Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 98a 0.1949 13.05
93a -5.2551 99a 0.2130 3.78
94a -4.7353 101a 0.5271 1.52
94a -4.7353 102a 0.6700 5.83
95a -4.7253 101a 0.5271 4.05
95a -4.7253 102a 0.6700 17.37
95a -4.7253 104a 0.8227 2.3
95a -4.7253 105a 0.9406 3.38
95a -4.7253 110a 1.3037 1.77
96a -4.7002 100a 0.4662 3.62

31 singlet∆E (eV): 4.82Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 98a 0.1949 3.39
92a -5.4719 99a 0.2130 1.53
93a -5.2551 98a 0.1949 10.66
93a -5.2551 99a 0.2130 46.99
95a -4.7253 102a 0.6700 6.85
95a -4.7253 105a 0.9406 1.07
96a -4.7002 100a 0.4662 2.05
96a -4.7002 102a 0.6700 1.62
96a -4.7002 104a 0.8227 1.02
97a -4.3122 109a 1.2409 4.72

32 singlet∆E (eV): 4.85Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 99a 0.2130 2.03
95a -4.7253 99a 0.2130 1.32
95a -4.7253 100a 0.4662 6.52
95a -4.7253 101a 0.5271 7.53
95a -4.7253 103a 0.7819 1.59
95a -4.7253 104a 0.8227 3.49
95a -4.7253 105a 0.9406 2.11
95a -4.7253 108a 1.1906 2.42
95a -4.7253 109a 1.2409 1.22
95a -4.7253 110a 1.3037 3.24

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 98a 0.1949 3.14
92a -5.4719 99a 0.2130 3.56
93a -5.2551 100a 0.4662 1.96
93a -5.2551 103a 0.7819 1.09
93a -5.2551 105a 0.9406 1.21
95a -4.7253 99a 0.2130 1.35
95a -4.7253 100a 0.4662 7.22
95a -4.7253 101a 0.5271 10.18
95a -4.7253 102a 0.6700 4.03
95a -4.7253 103a 0.7819 2

34 singlet∆E (eV): 4.86Osc. strength : 4.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 98a 0.1949 1.08
92a -5.4719 99a 0.2130 1.81
93a -5.2551 99a 0.2130 4.07
93a -5.2551 103a 0.7819 1.23
94a -4.7353 103a 0.7819 1.25
95a -4.7253 100a 0.4662 2.37
95a -4.7253 101a 0.5271 5.39
95a -4.7253 102a 0.6700 13.66
95a -4.7253 103a 0.7819 2.04
95a -4.7253 109a 1.2409 1.45

35 singlet∆E (eV): 4.88Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 98a 0.1949 26.63
92a -5.4719 99a 0.2130 14.44
92a -5.4719 101a 0.5271 1.08
93a -5.2551 100a 0.4662 4.87
93a -5.2551 102a 0.6700 2.92
95a -4.7253 102a 0.6700 1.2
96a -4.7002 103a 0.7819 2.5
96a -4.7002 104a 0.8227 3.02
96a -4.7002 109a 1.2409 2.73
97a -4.3122 107a 1.0882 2.82

36 singlet∆E (eV): 4.90Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 98a 0.1949 1.21
94a -4.7353 99a 0.2130 2.43
94a -4.7353 100a 0.4662 1.26
94a -4.7353 101a 0.5271 5.44
94a -4.7353 102a 0.6700 17.45
94a -4.7353 103a 0.7819 2.74
94a -4.7353 104a 0.8227 1.48
94a -4.7353 105a 0.9406 20.72
94a -4.7353 108a 1.1906 8.19
94a -4.7353 109a 1.2409 5.64

37 singlet∆E (eV): 4.92Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 98a 0.1949 3.81
92a -5.4719 99a 0.2130 6.25
93a -5.2551 98a 0.1949 1.43
93a -5.2551 103a 0.7819 3.03
93a -5.2551 104a 0.8227 2.18
94a -4.7353 102a 0.6700 2.89
94a -4.7353 105a 0.9406 2.46
96a -4.7002 103a 0.7819 3.18
96a -4.7002 104a 0.8227 19.57
96a -4.7002 106a 1.0131 1.41

38 singlet∆E (eV): 4.94Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4719 107a 1.0882 1.15
94a -4.7353 102a 0.6700 2.85
94a -4.7353 105a 0.9406 1.24
96a -4.7002 102a 0.6700 1.29
96a -4.7002 103a 0.7819 9.5
96a -4.7002 105a 0.9406 1.94
96a -4.7002 106a 1.0131 5.81
96a -4.7002 107a 1.0882 23.87
96a -4.7002 111a 1.3760 2.26
97a -4.3122 107a 1.0882 4.34

39 singlet∆E (eV): 4.97Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7319 99a 0.2130 1.27
92a -5.4719 98a 0.1949 45.86
92a -5.4719 99a 0.2130 26.99
93a -5.2551 98a 0.1949 2
93a -5.2551 99a 0.2130 3.23
93a -5.2551 100a 0.4662 2.07
96a -4.7002 98a 0.1949 1.38
96a -4.7002 105a 0.9406 3.37
97a -4.3122 108a 1.1906 3.17
97a -4.3122 111a 1.3760 1.97

40 singlet∆E (eV): 4.98Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7319 98a 0.1949 1.23
92a -5.4719 99a 0.2130 13.58
93a -5.2551 98a 0.1949 1.11
93a -5.2551 104a 0.8227 2.18
94a -4.7353 106a 1.0131 1.18
94a -4.7353 107a 1.0882 1.85
96a -4.7002 102a 0.6700 7.9
96a -4.7002 105a 0.9406 7.93
96a -4.7002 106a 1.0131 2.03
96a -4.7002 109a 1.2409 1.88

41 singlet∆E (eV): 4.99Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 103a 0.7819 5.09
94a -4.7353 106a 1.0131 14.74
94a -4.7353 107a 1.0882 16.45
94a -4.7353 109a 1.2409 15.94
94a -4.7353 110a 1.3037 1.18
94a -4.7353 111a 1.3760 9
94a -4.7353 112a 1.4443 9.37
94a -4.7353 113a 1.5764 4.57
96a -4.7002 102a 0.6700 1.16
97a -4.3122 109a 1.2409 2.66

42 singlet∆E (eV): 5.01Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 104a 0.8227 3.13
95a -4.7253 101a 0.5271 3.5
95a -4.7253 103a 0.7819 1.33
95a -4.7253 105a 0.9406 1.17
95a -4.7253 106a 1.0131 1.36
95a -4.7253 107a 1.0882 5.45
95a -4.7253 108a 1.1906 2.09
95a -4.7253 110a 1.3037 1.93
95a -4.7253 111a 1.3760 1.58
95a -4.7253 113a 1.5764 2.43

43 singlet∆E (eV): 5.02Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.2551 104a 0.8227 1.11
94a -4.7353 107a 1.0882 1.28
95a -4.7253 101a 0.5271 7.38
95a -4.7253 102a 0.6700 4.45
95a -4.7253 103a 0.7819 3.86
95a -4.7253 105a 0.9406 2.7
95a -4.7253 106a 1.0131 6.37
95a -4.7253 107a 1.0882 22.47
95a -4.7253 108a 1.1906 5.41
95a -4.7253 110a 1.3037 6.32

44 singlet∆E (eV): 5.02Osc. strength : 6.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7805 98a 0.1949 1.96
90a -5.7805 99a 0.2130 2.58
91a -5.7319 98a 0.1949 3
91a -5.7319 99a 0.2130 2.58
92a -5.4719 99a 0.2130 6.06
93a -5.2551 100a 0.4662 11.5
93a -5.2551 101a 0.5271 1.84
93a -5.2551 102a 0.6700 1.78
94a -4.7353 102a 0.6700 1.8
96a -4.7002 102a 0.6700 1.79

45 singlet∆E (eV): 5.06Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7805 98a 0.1949 1.49
90a -5.7805 99a 0.2130 2.24
91a -5.7319 98a 0.1949 3.69
91a -5.7319 99a 0.2130 7.1
92a -5.4719 100a 0.4662 3.28
93a -5.2551 100a 0.4662 10.79
93a -5.2551 104a 0.8227 1.41
96a -4.7002 105a 0.9406 1.26
96a -4.7002 108a 1.1906 4.01
96a -4.7002 110a 1.3037 3.03

46 singlet∆E (eV): 5.08Osc. strength : 4.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7253 101a 0.5271 7.89
95a -4.7253 103a 0.7819 22.86
95a -4.7253 104a 0.8227 1.94
95a -4.7253 105a 0.9406 16.86
95a -4.7253 106a 1.0131 18.23
95a -4.7253 107a 1.0882 3.66
95a -4.7253 108a 1.1906 2.19
95a -4.7253 109a 1.2409 3.81
95a -4.7253 111a 1.3760 3.38
95a -4.7253 112a 1.4443 1.69

47 singlet∆E (eV): 5.11Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7319 99a 0.2130 5.81
93a -5.2551 100a 0.4662 5.64
93a -5.2551 101a 0.5271 1.46
93a -5.2551 102a 0.6700 2.78
96a -4.7002 103a 0.7819 1.02
96a -4.7002 104a 0.8227 6.49
96a -4.7002 105a 0.9406 17.91
96a -4.7002 106a 1.0131 1.94
96a -4.7002 108a 1.1906 7
96a -4.7002 109a 1.2409 3.08

48 singlet∆E (eV): 5.13Osc. strength : 2.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7353 100a 0.4662 3.1
94a -4.7353 101a 0.5271 1.33
94a -4.7353 103a 0.7819 38
94a -4.7353 105a 0.9406 1.51
94a -4.7353 106a 1.0131 18.08
94a -4.7353 107a 1.0882 2.58
94a -4.7353 108a 1.1906 7.58
94a -4.7353 109a 1.2409 7.85
94a -4.7353 111a 1.3760 1.16
94a -4.7353 115a 1.6929 3.01

49 singlet∆E (eV): 5.14Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 98a 0.1949 2.89
89a -5.8396 99a 0.2130 7.57
89a -5.8396 101a 0.5271 1.34
91a -5.7319 98a 0.1949 29.36
92a -5.4719 100a 0.4662 8.67
93a -5.2551 100a 0.4662 1.34
93a -5.2551 102a 0.6700 1.34
96a -4.7002 106a 1.0131 12.06
96a -4.7002 109a 1.2409 1.63
97a -4.3122 112a 1.4443 8.61

50 singlet∆E (eV): 5.14Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 98a 0.1949 2.71
89a -5.8396 99a 0.2130 3
91a -5.7319 98a 0.1949 6.8
92a -5.4719 100a 0.4662 2.14
93a -5.2551 101a 0.5271 3.13
93a -5.2551 102a 0.6700 1.52
94a -4.7353 103a 0.7819 4.79
94a -4.7353 104a 0.8227 1.43
94a -4.7353 106a 1.0131 2.61
96a -4.7002 106a 1.0131 28.64

51 singlet∆E (eV): 5.15Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 98a 0.1949 4.56
89a -5.8396 99a 0.2130 5.44
89a -5.8396 101a 0.5271 1.2
90a -5.7805 98a 0.1949 1.32
91a -5.7319 98a 0.1949 25.85
91a -5.7319 99a 0.2130 22.69
92a -5.4719 98a 0.1949 2.49
92a -5.4719 100a 0.4662 6.04
93a -5.2551 100a 0.4662 1.3
96a -4.7002 106a 1.0131 1.91

52 singlet∆E (eV): 5.17Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 99a 0.2130 1.15
92a -5.4719 100a 0.4662 1.23
94a -4.7353 100a 0.4662 1.14
94a -4.7353 101a 0.5271 1.62
94a -4.7353 103a 0.7819 26.07
94a -4.7353 104a 0.8227 24
94a -4.7353 105a 0.9406 5.65
94a -4.7353 106a 1.0131 19.37
94a -4.7353 115a 1.6929 1.53
96a -4.7002 106a 1.0131 3.3

53 singlet∆E (eV): 5.18Osc. strength : 7.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7319 98a 0.1949 3.82
91a -5.7319 99a 0.2130 8.58
92a -5.4719 99a 0.2130 1.27
93a -5.2551 101a 0.5271 1.74
93a -5.2551 102a 0.6700 5.8
93a -5.2551 105a 0.9406 1.01
94a -4.7353 109a 1.2409 2.17
96a -4.7002 107a 1.0882 2.5
96a -4.7002 108a 1.1906 4.26
96a -4.7002 109a 1.2409 22.41

54 singlet∆E (eV): 5.20Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7805 99a 0.2130 1.07
93a -5.2551 101a 0.5271 1.42
95a -4.7253 100a 0.4662 2.59
95a -4.7253 102a 0.6700 5.6
95a -4.7253 103a 0.7819 2.75
95a -4.7253 104a 0.8227 21.04
95a -4.7253 105a 0.9406 5.42
95a -4.7253 106a 1.0131 1.85
95a -4.7253 107a 1.0882 9.08
95a -4.7253 108a 1.1906 7.95

55 singlet∆E (eV): 5.21Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 98a 0.1949 2.16
89a -5.8396 99a 0.2130 2.94
90a -5.7805 98a 0.1949 5.64
90a -5.7805 99a 0.2130 10.01
91a -5.7319 98a 0.1949 5.34
91a -5.7319 99a 0.2130 13.84
92a -5.4719 101a 0.5271 1.04
93a -5.2551 100a 0.4662 3.17
93a -5.2551 101a 0.5271 8.11
93a -5.2551 102a 0.6700 5.49

56 singlet∆E (eV): 5.22Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 98a 0.1949 1.12
89a -5.8396 99a 0.2130 2.59
90a -5.7805 98a 0.1949 3
92a -5.4719 99a 0.2130 1.81
92a -5.4719 100a 0.4662 2.27
93a -5.2551 100a 0.4662 17.55
93a -5.2551 101a 0.5271 4.52
96a -4.7002 104a 0.8227 2.33
96a -4.7002 105a 0.9406 6.42
96a -4.7002 108a 1.1906 13.07

57 singlet∆E (eV): 5.24Osc. strength : 5.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7805 98a 0.1949 30.58
91a -5.7319 98a 0.1949 1.16
91a -5.7319 99a 0.2130 12.12
93a -5.2551 101a 0.5271 10.27
93a -5.2551 102a 0.6700 8.99
96a -4.7002 106a 1.0131 1.06
96a -4.7002 108a 1.1906 5.15
96a -4.7002 111a 1.3760 4.31
97a -4.3122 114a 1.6601 1.73
97a -4.3122 116a 1.7684 3.03

58 singlet∆E (eV): 5.25Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 99a 0.2130 2.82
90a -5.7805 98a 0.1949 26.06
90a -5.7805 99a 0.2130 5.75
91a -5.7319 98a 0.1949 4.66
91a -5.7319 99a 0.2130 3.3
92a -5.4719 101a 0.5271 1.34
93a -5.2551 100a 0.4662 1.36
93a -5.2551 101a 0.5271 27.2
95a -4.7253 104a 0.8227 1.28
95a -4.7253 105a 0.9406 1.91

59 singlet∆E (eV): 5.26Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7805 98a 0.1949 13.02
90a -5.7805 99a 0.2130 16.57
92a -5.4719 100a 0.4662 1.68
93a -5.2551 101a 0.5271 2.84
93a -5.2551 102a 0.6700 2.04
95a -4.7253 103a 0.7819 1.93
95a -4.7253 104a 0.8227 4.14
95a -4.7253 105a 0.9406 12.65
95a -4.7253 106a 1.0131 5.36
95a -4.7253 107a 1.0882 4.44

60 singlet∆E (eV): 5.26Osc. strength : 7.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7805 99a 0.2130 4.76
93a -5.2551 101a 0.5271 10.17
93a -5.2551 102a 0.6700 3.84
95a -4.7253 103a 0.7819 2.3
95a -4.7253 104a 0.8227 4.25
95a -4.7253 105a 0.9406 20.57
95a -4.7253 106a 1.0131 7.49
95a -4.7253 107a 1.0882 7.55
95a -4.7253 109a 1.2409 5.25
95a -4.7253 112a 1.4443 1.67

61 singlet∆E (eV): 5.27Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 98a 0.1949 3.41
89a -5.8396 99a 0.2130 5.59
89a -5.8396 100a 0.4662 1.72
89a -5.8396 101a 0.5271 1.15
90a -5.7805 99a 0.2130 10.57
91a -5.7319 98a 0.1949 1.19
91a -5.7319 99a 0.2130 3.52
92a -5.4719 99a 0.2130 2.4
92a -5.4719 102a 0.6700 2.07
92a -5.4719 104a 0.8227 2

62 singlet∆E (eV): 5.27Osc. strength : 2.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7805 98a 0.1949 1.65
90a -5.7805 99a 0.2130 16.72
92a -5.4719 99a 0.2130 1.32
93a -5.2551 100a 0.4662 4.41
94a -4.7353 104a 0.8227 15.39
94a -4.7353 105a 0.9406 2.04
94a -4.7353 106a 1.0131 8.66
94a -4.7353 107a 1.0882 15.63
94a -4.7353 108a 1.1906 10.27
94a -4.7353 109a 1.2409 2.46

63 singlet∆E (eV): 5.30Osc. strength : 6.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7319 99a 0.2130 2.03
92a -5.4719 100a 0.4662 1.43
93a -5.2551 101a 0.5271 2.64
93a -5.2551 103a 0.7819 1.39
93a -5.2551 104a 0.8227 2.24
93a -5.2551 106a 1.0131 1.49
94a -4.7353 102a 0.6700 1.07
94a -4.7353 105a 0.9406 2.49
94a -4.7353 106a 1.0131 1.01
94a -4.7353 107a 1.0882 4.96

64 singlet∆E (eV): 5.31Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7805 99a 0.2130 6.07
90a -5.7805 100a 0.4662 1.33
92a -5.4719 100a 0.4662 8.53
92a -5.4719 102a 0.6700 2.29
93a -5.2551 104a 0.8227 4.34
94a -4.7353 102a 0.6700 1.84
94a -4.7353 107a 1.0882 14.72
94a -4.7353 108a 1.1906 5.79
94a -4.7353 109a 1.2409 11.93
94a -4.7353 112a 1.4443 1.21

65 singlet∆E (eV): 5.33Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 99a 0.2130 2.8
92a -5.4719 103a 0.7819 1.59
92a -5.4719 104a 0.8227 1.41
93a -5.2551 102a 0.6700 3.25
93a -5.2551 103a 0.7819 2.05
94a -4.7353 108a 1.1906 4.26
94a -4.7353 109a 1.2409 2.09
94a -4.7353 112a 1.4443 1.07
96a -4.7002 108a 1.1906 6.07
96a -4.7002 110a 1.3037 16.23

66 singlet∆E (eV): 5.34Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 98a 0.1949 3.99
89a -5.8396 99a 0.2130 4
92a -5.4719 100a 0.4662 9.81
93a -5.2551 101a 0.5271 1.04
93a -5.2551 102a 0.6700 17.06
94a -4.7353 108a 1.1906 2.1
95a -4.7253 109a 1.2409 1.08
95a -4.7253 110a 1.3037 2.67
95a -4.7253 111a 1.3760 2.99
96a -4.7002 105a 0.9406 1.51

67 singlet∆E (eV): 5.36Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 98a 0.1949 9.28
90a -5.7805 99a 0.2130 2
92a -5.4719 100a 0.4662 21.17
92a -5.4719 101a 0.5271 4.68
92a -5.4719 102a 0.6700 5.65
93a -5.2551 102a 0.6700 7.62
93a -5.2551 105a 0.9406 3.15
93a -5.2551 106a 1.0131 1.2
94a -4.7353 107a 1.0882 1.34
94a -4.7353 108a 1.1906 1.67

68 singlet∆E (eV): 5.36Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 98a 0.1949 2.63
88a -5.9906 99a 0.2130 2.43
89a -5.8396 98a 0.1949 7.4
89a -5.8396 99a 0.2130 4.56
92a -5.4719 101a 0.5271 2.24
92a -5.4719 104a 0.8227 1.3
93a -5.2551 102a 0.6700 12.89
93a -5.2551 104a 0.8227 9.61
93a -5.2551 105a 0.9406 2.63
95a -4.7253 109a 1.2409 2.81

69 singlet∆E (eV): 5.37Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 99a 0.2130 1.37
89a -5.8396 98a 0.1949 20.08
89a -5.8396 99a 0.2130 11.64
92a -5.4719 102a 0.6700 5.24
92a -5.4719 103a 0.7819 1.42
92a -5.4719 104a 0.8227 1.71
93a -5.2551 102a 0.6700 3
93a -5.2551 104a 0.8227 1.01
93a -5.2551 107a 1.0882 1.17
94a -4.7353 111a 1.3760 1.89

70 singlet∆E (eV): 5.38Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 98a 0.1949 4.08
88a -5.9906 99a 0.2130 2.29
89a -5.8396 98a 0.1949 13.09
89a -5.8396 99a 0.2130 13.75
90a -5.7805 98a 0.1949 1.39
92a -5.4719 100a 0.4662 2.65
92a -5.4719 101a 0.5271 6.97
92a -5.4719 102a 0.6700 3.75
92a -5.4719 103a 0.7819 6.22
92a -5.4719 104a 0.8227 3.75

71 singlet∆E (eV): 5.39Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 98a 0.1949 1.75
89a -5.8396 98a 0.1949 5.75
89a -5.8396 99a 0.2130 4.8
90a -5.7805 99a 0.2130 1.36
92a -5.4719 100a 0.4662 2.03
92a -5.4719 101a 0.5271 14.94
92a -5.4719 103a 0.7819 1.27
93a -5.2551 103a 0.7819 15.44
93a -5.2551 104a 0.8227 3.24
95a -4.7253 111a 1.3760 6.23

72 singlet∆E (eV): 5.39Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 98a 0.1949 2.41
88a -5.9906 99a 0.2130 2.56
92a -5.4719 100a 0.4662 1.04
92a -5.4719 102a 0.6700 1.64
93a -5.2551 102a 0.6700 4.68
93a -5.2551 103a 0.7819 3.04
93a -5.2551 104a 0.8227 3.7
93a -5.2551 105a 0.9406 1.07
94a -4.7353 109a 1.2409 1.38
96a -4.7002 106a 1.0131 1.51

73 singlet∆E (eV): 5.40Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 98a 0.1949 18.91
88a -5.9906 99a 0.2130 6.16
88a -5.9906 102a 0.6700 1.52
89a -5.8396 99a 0.2130 2.29
91a -5.7319 102a 0.6700 1.29
92a -5.4719 101a 0.5271 9.62
92a -5.4719 103a 0.7819 2.06
93a -5.2551 103a 0.7819 5.12
94a -4.7353 113a 1.5764 1
95a -4.7253 106a 1.0131 6.36

74 singlet∆E (eV): 5.41Osc. strength : 7.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 98a 0.1949 1.18
88a -5.9906 98a 0.1949 9.22
88a -5.9906 99a 0.2130 2.63
91a -5.7319 100a 0.4662 1.45
92a -5.4719 101a 0.5271 7.33
92a -5.4719 103a 0.7819 1.29
92a -5.4719 104a 0.8227 1.98
93a -5.2551 105a 0.9406 1.38
93a -5.2551 107a 1.0882 1.56
94a -4.7353 110a 1.3037 1.45

75 singlet∆E (eV): 5.42Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 104a 0.8227 1.07
88a -5.9906 98a 0.1949 4.12
89a -5.8396 99a 0.2130 1.84
92a -5.4719 102a 0.6700 1.05
94a -4.7353 101a 0.5271 1.02
94a -4.7353 102a 0.6700 1.66
94a -4.7353 105a 0.9406 8.41
94a -4.7353 107a 1.0882 6.15
94a -4.7353 109a 1.2409 1.48
94a -4.7353 110a 1.3037 10.95

76 singlet∆E (eV): 5.42Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 100a 0.4662 1.04
87a -6.1189 98a 0.1949 2.69
87a -6.1189 99a 0.2130 2.85
88a -5.9906 98a 0.1949 4.42
88a -5.9906 99a 0.2130 1.68
89a -5.8396 98a 0.1949 2.7
89a -5.8396 100a 0.4662 1.43
91a -5.7319 100a 0.4662 1.5
92a -5.4719 101a 0.5271 5.24
92a -5.4719 102a 0.6700 11.34

77 singlet∆E (eV): 5.44Osc. strength : 7.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 99a 0.2130 1.45
90a -5.7805 103a 0.7819 1.11
92a -5.4719 101a 0.5271 6.86
92a -5.4719 102a 0.6700 3.3
93a -5.2551 101a 0.5271 1.67
93a -5.2551 106a 1.0131 1.73
93a -5.2551 107a 1.0882 1.32
93a -5.2551 111a 1.3760 1.31
95a -4.7253 106a 1.0131 3.31
95a -4.7253 109a 1.2409 11.37

78 singlet∆E (eV): 5.44Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 98a 0.1949 1.31
89a -5.8396 99a 0.2130 1.86
89a -5.8396 104a 0.8227 1.42
92a -5.4719 100a 0.4662 1.46
92a -5.4719 101a 0.5271 1.28
92a -5.4719 102a 0.6700 19.71
92a -5.4719 103a 0.7819 1.55
93a -5.2551 104a 0.8227 1.26
94a -4.7353 110a 1.3037 9.81
94a -4.7353 112a 1.4443 2.76

79 singlet∆E (eV): 5.45Osc. strength : 9.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 99a 0.2130 3.16
87a -6.1189 104a 0.8227 1.15
87a -6.1189 107a 1.0882 1.89
88a -5.9906 98a 0.1949 1.4
89a -5.8396 98a 0.1949 3.69
89a -5.8396 104a 0.8227 1.19
90a -5.7805 103a 0.7819 1.51
90a -5.7805 104a 0.8227 2.72
90a -5.7805 105a 0.9406 1.32
91a -5.7319 104a 0.8227 1.53

80 singlet∆E (eV): 5.45Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 104a 0.8227 3.48
87a -6.1189 105a 0.9406 1.63
90a -5.7805 104a 0.8227 2.4
91a -5.7319 104a 0.8227 1.17
94a -4.7353 106a 1.0131 1.33
94a -4.7353 110a 1.3037 2.31
94a -4.7353 111a 1.3760 2.39
95a -4.7253 106a 1.0131 4.44
95a -4.7253 108a 1.1906 12.97
95a -4.7253 109a 1.2409 8.28

81 singlet∆E (eV): 5.46Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 104a 0.8227 1.12
87a -6.1189 107a 1.0882 1.77
88a -5.9906 99a 0.2130 2.53
90a -5.7805 104a 0.8227 1.52
94a -4.7353 109a 1.2409 1.5
94a -4.7353 110a 1.3037 4.5
95a -4.7253 106a 1.0131 8.48
95a -4.7253 108a 1.1906 7.47
95a -4.7253 109a 1.2409 9.57
95a -4.7253 110a 1.3037 3.8

82 singlet∆E (eV): 5.46Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 98a 0.1949 1.58
88a -5.9906 98a 0.1949 1.17
90a -5.7805 104a 0.8227 1.14
91a -5.7319 100a 0.4662 4.15
92a -5.4719 102a 0.6700 11.89
94a -4.7353 106a 1.0131 1.35
94a -4.7353 107a 1.0882 1.51
94a -4.7353 110a 1.3037 18.05
94a -4.7353 111a 1.3760 7.84
94a -4.7353 112a 1.4443 5.08

83 singlet∆E (eV): 5.47Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 1.51
86a -6.1968 107a 1.0882 2.18
87a -6.1189 103a 0.7819 1.89
87a -6.1189 104a 0.8227 5
87a -6.1189 105a 0.9406 1.79
88a -5.9906 98a 0.1949 15.99
88a -5.9906 99a 0.2130 29.62
88a -5.9906 103a 0.7819 1.19
88a -5.9906 104a 0.8227 1.4
88a -5.9906 106a 1.0131 1.21

84 singlet∆E (eV): 5.49Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 2.59
86a -6.1968 107a 1.0882 2.43
87a -6.1189 98a 0.1949 8.08
87a -6.1189 103a 0.7819 3.38
87a -6.1189 104a 0.8227 5.44
87a -6.1189 105a 0.9406 2.02
87a -6.1189 106a 1.0131 1.62
87a -6.1189 107a 1.0882 1.67
88a -5.9906 98a 0.1949 9.09
88a -5.9906 99a 0.2130 17.36

85 singlet∆E (eV): 5.51Osc. strength : 8.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 99a 0.2130 1.09
92a -5.4719 100a 0.4662 1
92a -5.4719 101a 0.5271 6.91
92a -5.4719 104a 0.8227 1.45
93a -5.2551 103a 0.7819 18.07
93a -5.2551 104a 0.8227 7.96
94a -4.7353 111a 1.3760 1.44
95a -4.7253 108a 1.1906 1.03
96a -4.7002 108a 1.1906 1.98
96a -4.7002 109a 1.2409 3.87

86 singlet∆E (eV): 5.51Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 98a 0.1949 1.16
85a -6.3642 99a 0.2130 1.93
87a -6.1189 98a 0.1949 1.75
87a -6.1189 99a 0.2130 10.88
87a -6.1189 104a 0.8227 1.31
88a -5.9906 98a 0.1949 1.28
89a -5.8396 100a 0.4662 1.98
90a -5.7805 100a 0.4662 8.73
90a -5.7805 101a 0.5271 1.78
91a -5.7319 101a 0.5271 9.32

87 singlet∆E (eV): 5.51Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 1.6
86a -6.1968 99a 0.2130 1.61
87a -6.1189 98a 0.1949 2.04
87a -6.1189 99a 0.2130 1.98
87a -6.1189 100a 0.4662 1.08
90a -5.7805 100a 0.4662 1.19
90a -5.7805 101a 0.5271 5.8
91a -5.7319 100a 0.4662 12.16
91a -5.7319 103a 0.7819 2.03
92a -5.4719 101a 0.5271 2.61

88 singlet∆E (eV): 5.52Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 1.41
86a -6.1968 99a 0.2130 1.94
87a -6.1189 99a 0.2130 1.1
88a -5.9906 98a 0.1949 1.27
88a -5.9906 99a 0.2130 3.52
90a -5.7805 100a 0.4662 2.37
90a -5.7805 101a 0.5271 1.61
90a -5.7805 103a 0.7819 1.19
91a -5.7319 100a 0.4662 18.22
91a -5.7319 101a 0.5271 11.92

89 singlet∆E (eV): 5.55Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 99a 0.2130 1.03
90a -5.7805 101a 0.5271 2.17
92a -5.4719 104a 0.8227 1.39
93a -5.2551 103a 0.7819 4.13
93a -5.2551 104a 0.8227 3.28
93a -5.2551 105a 0.9406 2.33
93a -5.2551 107a 1.0882 1.1
95a -4.7253 108a 1.1906 7.22
95a -4.7253 112a 1.4443 10
96a -4.7002 109a 1.2409 1.21

90 singlet∆E (eV): 5.55Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 99a 0.2130 1.29
90a -5.7805 100a 0.4662 3.35
91a -5.7319 101a 0.5271 5.41
92a -5.4719 102a 0.6700 1.69
93a -5.2551 105a 0.9406 2.53
93a -5.2551 107a 1.0882 1.09
94a -4.7353 108a 1.1906 1.05
94a -4.7353 112a 1.4443 1.07
95a -4.7253 105a 0.9406 1.82
95a -4.7253 108a 1.1906 12.19

91 singlet∆E (eV): 5.56Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 99a 0.2130 2.18
90a -5.7805 100a 0.4662 3.95
90a -5.7805 101a 0.5271 1.7
91a -5.7319 100a 0.4662 4.03
91a -5.7319 101a 0.5271 9.85
91a -5.7319 102a 0.6700 2.84
92a -5.4719 100a 0.4662 2.61
93a -5.2551 104a 0.8227 6.32
93a -5.2551 105a 0.9406 8.46
94a -4.7353 110a 1.3037 3.3

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 98a 0.1949 1.01
85a -6.3642 99a 0.2130 1.21
86a -6.1968 98a 0.1949 2.36
86a -6.1968 99a 0.2130 4.18
87a -6.1189 98a 0.1949 3.59
87a -6.1189 99a 0.2130 3.55
87a -6.1189 100a 0.4662 1.76
88a -5.9906 102a 0.6700 1.05
89a -5.8396 100a 0.4662 4.15
90a -5.7805 100a 0.4662 2.32

93 singlet∆E (eV): 5.59Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 5.04
86a -6.1968 99a 0.2130 6.24
87a -6.1189 100a 0.4662 1.64
89a -5.8396 100a 0.4662 1.04
90a -5.7805 102a 0.6700 1.65
91a -5.7319 101a 0.5271 9.76
91a -5.7319 104a 0.8227 1.49
92a -5.4719 107a 1.0882 1.51
93a -5.2551 105a 0.9406 4.7
93a -5.2551 107a 1.0882 1.93

94 singlet∆E (eV): 5.59Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 98a 0.1949 1.21
88a -5.9906 99a 0.2130 1.03
89a -5.8396 98a 0.1949 1.08
89a -5.8396 99a 0.2130 1.12
90a -5.7805 100a 0.4662 2.68
90a -5.7805 101a 0.5271 1.54
91a -5.7319 101a 0.5271 2.39
91a -5.7319 103a 0.7819 1.37
92a -5.4719 103a 0.7819 2.62
94a -4.7353 114a 1.6601 1.83

95 singlet∆E (eV): 5.59Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 1.57
86a -6.1968 99a 0.2130 5.32
87a -6.1189 100a 0.4662 1.45
90a -5.7805 102a 0.6700 3.28
92a -5.4719 100a 0.4662 1.96
92a -5.4719 107a 1.0882 4.91
93a -5.2551 105a 0.9406 10.59
93a -5.2551 106a 1.0131 3.88
94a -4.7353 107a 1.0882 1.7
94a -4.7353 109a 1.2409 4.55

96 singlet∆E (eV): 5.61Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 98a 0.1949 1.79
90a -5.7805 99a 0.2130 3.26
90a -5.7805 100a 0.4662 7.32
90a -5.7805 101a 0.5271 3.09
90a -5.7805 102a 0.6700 2.04
91a -5.7319 99a 0.2130 2.08
91a -5.7319 100a 0.4662 10.3
91a -5.7319 101a 0.5271 2.23
91a -5.7319 102a 0.6700 8.66
91a -5.7319 103a 0.7819 5.2

97 singlet∆E (eV): 5.62Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 1.66
90a -5.7805 100a 0.4662 1.83
90a -5.7805 101a 0.5271 3.96
90a -5.7805 103a 0.7819 2.87
90a -5.7805 104a 0.8227 1.25
91a -5.7319 101a 0.5271 2.68
91a -5.7319 102a 0.6700 2.66
91a -5.7319 103a 0.7819 1.13
92a -5.4719 104a 0.8227 6.01
93a -5.2551 106a 1.0131 18.79

98 singlet∆E (eV): 5.63Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 99a 0.2130 3.06
86a -6.1968 104a 0.8227 1.32
86a -6.1968 105a 0.9406 1.02
87a -6.1189 99a 0.2130 3.7
90a -5.7805 104a 0.8227 1.03
91a -5.7319 102a 0.6700 11.98
91a -5.7319 104a 0.8227 3.72
91a -5.7319 105a 0.9406 3.89
92a -5.4719 103a 0.7819 1
93a -5.2551 105a 0.9406 4.08

99 singlet∆E (eV): 5.64Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 2.68
86a -6.1968 99a 0.2130 1.77
86a -6.1968 104a 0.8227 2.52
86a -6.1968 105a 0.9406 1.41
90a -5.7805 101a 0.5271 1
91a -5.7319 104a 0.8227 4.1
91a -5.7319 105a 0.9406 1.16
92a -5.4719 104a 0.8227 3.13
93a -5.2551 107a 1.0882 3.97
94a -4.7353 111a 1.3760 1.03

100 singlet∆E (eV): 5.65Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 1.86
86a -6.1968 99a 0.2130 6.58
87a -6.1189 100a 0.4662 1.51
90a -5.7805 100a 0.4662 7.54
90a -5.7805 101a 0.5271 4.18
90a -5.7805 104a 0.8227 4.41
91a -5.7319 100a 0.4662 3.69
91a -5.7319 102a 0.6700 2.23
91a -5.7319 104a 0.8227 5.89
92a -5.4719 103a 0.7819 1.76

101 singlet∆E (eV): 5.66Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 7.45
89a -5.8396 99a 0.2130 1.66
89a -5.8396 100a 0.4662 4.37
90a -5.7805 100a 0.4662 3.12
90a -5.7805 101a 0.5271 1.37
91a -5.7319 100a 0.4662 1.01
91a -5.7319 102a 0.6700 1.69
92a -5.4719 103a 0.7819 5.81
92a -5.4719 104a 0.8227 4.64
92a -5.4719 105a 0.9406 1.94

102 singlet∆E (eV): 5.67Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 2.85
87a -6.1189 98a 0.1949 1.16
87a -6.1189 99a 0.2130 2.42
89a -5.8396 101a 0.5271 5.26
89a -5.8396 102a 0.6700 1.04
90a -5.7805 100a 0.4662 6.73
90a -5.7805 102a 0.6700 1.85
92a -5.4719 103a 0.7819 7.29
92a -5.4719 104a 0.8227 5.97
92a -5.4719 105a 0.9406 2.26

103 singlet∆E (eV): 5.68Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 99a 0.2130 1.93
86a -6.1968 99a 0.2130 2.54
86a -6.1968 104a 0.8227 1.33
87a -6.1189 100a 0.4662 1.24
88a -5.9906 103a 0.7819 2.37
88a -5.9906 104a 0.8227 3.82
88a -5.9906 106a 1.0131 2.61
88a -5.9906 113a 1.5764 1.74
90a -5.7805 100a 0.4662 2.55
90a -5.7805 101a 0.5271 1.31

104 singlet∆E (eV): 5.68Osc. strength : 6.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 104a 0.8227 1.03
89a -5.8396 102a 0.6700 4.9
89a -5.8396 104a 0.8227 1.8
90a -5.7805 100a 0.4662 2.96
90a -5.7805 101a 0.5271 1.01
90a -5.7805 102a 0.6700 3.97
91a -5.7319 102a 0.6700 8.53
91a -5.7319 105a 0.9406 1.06
92a -5.4719 103a 0.7819 9.76
92a -5.4719 104a 0.8227 1.15

105 singlet∆E (eV): 5.69Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 8.5
86a -6.1968 99a 0.2130 4.65
87a -6.1189 98a 0.1949 35.23
87a -6.1189 99a 0.2130 12.24
88a -5.9906 98a 0.1949 3.24
88a -5.9906 99a 0.2130 1.22
89a -5.8396 100a 0.4662 5.63
91a -5.7319 102a 0.6700 1.1
92a -5.4719 103a 0.7819 3.37
93a -5.2551 106a 1.0131 1.12

106 singlet∆E (eV): 5.70Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 23.66
86a -6.1968 99a 0.2130 12.22
87a -6.1189 98a 0.1949 3.04
87a -6.1189 99a 0.2130 3.5
89a -5.8396 100a 0.4662 1.56
90a -5.7805 100a 0.4662 5.46
90a -5.7805 101a 0.5271 4.61
90a -5.7805 104a 0.8227 1.82
91a -5.7319 101a 0.5271 1.76
91a -5.7319 103a 0.7819 1.66

107 singlet∆E (eV): 5.71Osc. strength : 5.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 98a 0.1949 2.06
86a -6.1968 98a 0.1949 2.43
86a -6.1968 99a 0.2130 3.53
87a -6.1189 99a 0.2130 6
89a -5.8396 100a 0.4662 10.91
89a -5.8396 101a 0.5271 1.22
89a -5.8396 102a 0.6700 3.11
90a -5.7805 101a 0.5271 8.36
90a -5.7805 102a 0.6700 3.17
90a -5.7805 103a 0.7819 3.25

108 singlet∆E (eV): 5.71Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 99a 0.2130 2.41
86a -6.1968 104a 0.8227 1.33
87a -6.1189 98a 0.1949 2.86
87a -6.1189 99a 0.2130 5.16
89a -5.8396 100a 0.4662 4.04
90a -5.7805 101a 0.5271 2.22
90a -5.7805 103a 0.7819 1.39
90a -5.7805 104a 0.8227 1.3
91a -5.7319 101a 0.5271 3.08
91a -5.7319 107a 1.0882 1.01

109 singlet∆E (eV): 5.72Osc. strength : 8.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 4.04
87a -6.1189 98a 0.1949 11.63
87a -6.1189 99a 0.2130 3.41
87a -6.1189 104a 0.8227 1.4
89a -5.8396 100a 0.4662 1.9
89a -5.8396 102a 0.6700 5.15
89a -5.8396 103a 0.7819 1.16
89a -5.8396 104a 0.8227 4.37
90a -5.7805 100a 0.4662 2.79
90a -5.7805 101a 0.5271 7.09

110 singlet∆E (eV): 5.72Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.7805 102a 0.6700 1.09
90a -5.7805 104a 0.8227 1.33
94a -4.7353 109a 1.2409 1.15
94a -4.7353 110a 1.3037 6.11
94a -4.7353 111a 1.3760 15.66
94a -4.7353 112a 1.4443 1.9
94a -4.7353 113a 1.5764 46.32

111 singlet∆E (eV): 5.73Osc. strength : 8.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 99a 0.2130 1.51
86a -6.1968 99a 0.2130 2.08
89a -5.8396 100a 0.4662 1.73
89a -5.8396 101a 0.5271 1.99
89a -5.8396 102a 0.6700 8.61
90a -5.7805 100a 0.4662 3.22
90a -5.7805 101a 0.5271 1.72
90a -5.7805 102a 0.6700 7.05
90a -5.7805 103a 0.7819 2.78
91a -5.7319 106a 1.0131 1

112 singlet∆E (eV): 5.74Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 1.58
87a -6.1189 98a 0.1949 1.41
87a -6.1189 99a 0.2130 1.36
89a -5.8396 100a 0.4662 7.61
90a -5.7805 101a 0.5271 5.65
90a -5.7805 102a 0.6700 1.39
90a -5.7805 107a 1.0882 1.01
91a -5.7319 100a 0.4662 1.15
92a -5.4719 103a 0.7819 3.37
92a -5.4719 105a 0.9406 3.55

113 singlet∆E (eV): 5.74Osc. strength : 1.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 99a 0.2130 1.04
89a -5.8396 102a 0.6700 2.61
90a -5.7805 101a 0.5271 3
90a -5.7805 102a 0.6700 2.75
91a -5.7319 104a 0.8227 1.44
92a -5.4719 104a 0.8227 1.43
93a -5.2551 107a 1.0882 1.51
94a -4.7353 115a 1.6929 2.6
95a -4.7253 105a 0.9406 1.12
95a -4.7253 111a 1.3760 1.63

114 singlet∆E (eV): 5.75Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.8396 99a 0.2130 1.6
89a -5.8396 101a 0.5271 13.92
89a -5.8396 102a 0.6700 8.09
89a -5.8396 106a 1.0131 2.37
92a -5.4719 106a 1.0131 2.71
92a -5.4719 107a 1.0882 2.31
93a -5.2551 106a 1.0131 2.03
94a -4.7353 106a 1.0131 1.16
94a -4.7353 108a 1.1906 2.1
94a -4.7353 110a 1.3037 3.68

115 singlet∆E (eV): 5.76Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 99a 0.2130 1.42
86a -6.1968 99a 0.2130 3.23
87a -6.1189 99a 0.2130 1.05
87a -6.1189 100a 0.4662 1.33
89a -5.8396 101a 0.5271 4.33
90a -5.7805 101a 0.5271 9.48
90a -5.7805 102a 0.6700 8.5
91a -5.7319 103a 0.7819 1.79
92a -5.4719 104a 0.8227 3.74
92a -5.4719 106a 1.0131 2.14

116 singlet∆E (eV): 5.76Osc. strength : 7.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 1.88
86a -6.1968 99a 0.2130 1.57
86a -6.1968 104a 0.8227 2.99
87a -6.1189 98a 0.1949 1.84
87a -6.1189 99a 0.2130 1.26
89a -5.8396 100a 0.4662 7.62
89a -5.8396 101a 0.5271 7.72
89a -5.8396 102a 0.6700 2.57
89a -5.8396 105a 0.9406 1.04
89a -5.8396 106a 1.0131 1.17

117 singlet∆E (eV): 5.77Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 99a 0.2130 1.74
88a -5.9906 101a 0.5271 1.4
88a -5.9906 102a 0.6700 1.11
88a -5.9906 103a 0.7819 2.25
88a -5.9906 104a 0.8227 2.7
88a -5.9906 106a 1.0131 1.52
88a -5.9906 111a 1.3760 1.37
89a -5.8396 102a 0.6700 6.51
90a -5.7805 102a 0.6700 1.1
90a -5.7805 107a 1.0882 5.57

118 singlet∆E (eV): 5.78Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 98a 0.1949 2.29
85a -6.3642 99a 0.2130 1.45
88a -5.9906 100a 0.4662 1.93
88a -5.9906 102a 0.6700 1.45
89a -5.8396 101a 0.5271 13.18
89a -5.8396 106a 1.0131 2.35
90a -5.7805 101a 0.5271 1.39
90a -5.7805 102a 0.6700 5.23
91a -5.7319 103a 0.7819 7.6
91a -5.7319 104a 0.8227 1.33

119 singlet∆E (eV): 5.79Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 98a 0.1949 2.16
85a -6.3642 99a 0.2130 4.32
88a -5.9906 99a 0.2130 1.51
89a -5.8396 100a 0.4662 8.86
90a -5.7805 102a 0.6700 1.61
91a -5.7319 102a 0.6700 4.74
92a -5.4719 101a 0.5271 1.16
92a -5.4719 104a 0.8227 6.95
92a -5.4719 105a 0.9406 25.29
92a -5.4719 106a 1.0131 4.4

120 singlet∆E (eV): 5.80Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 99a 0.2130 3.68
89a -5.8396 100a 0.4662 1.28
89a -5.8396 101a 0.5271 3.77
89a -5.8396 102a 0.6700 14.58
90a -5.7805 102a 0.6700 4
90a -5.7805 107a 1.0882 1.97
91a -5.7319 107a 1.0882 1.24
92a -5.4719 103a 0.7819 1.01
92a -5.4719 105a 0.9406 1.89
92a -5.4719 106a 1.0131 7.33

121 singlet∆E (eV): 5.82Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 98a 0.1949 4.61
85a -6.3642 99a 0.2130 8.22
85a -6.3642 101a 0.5271 1.69
87a -6.1189 99a 0.2130 1.2
88a -5.9906 99a 0.2130 1.06
88a -5.9906 100a 0.4662 4.66
89a -5.8396 100a 0.4662 5.62
89a -5.8396 101a 0.5271 6.08
90a -5.7805 100a 0.4662 1.59
90a -5.7805 102a 0.6700 8.35

122 singlet∆E (eV): 5.83Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 1.39
85a -6.3642 98a 0.1949 4.31
85a -6.3642 99a 0.2130 3.22
88a -5.9906 100a 0.4662 5.55
88a -5.9906 104a 0.8227 1.02
89a -5.8396 101a 0.5271 2.43
89a -5.8396 102a 0.6700 5.25
90a -5.7805 101a 0.5271 1.07
91a -5.7319 101a 0.5271 1.86
91a -5.7319 102a 0.6700 2.94

123 singlet∆E (eV): 5.83Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 99a 0.2130 4.07
85a -6.3642 101a 0.5271 1.86
88a -5.9906 100a 0.4662 5.2
89a -5.8396 101a 0.5271 2.41
90a -5.7805 101a 0.5271 2.69
90a -5.7805 104a 0.8227 2.08
90a -5.7805 105a 0.9406 1.28
90a -5.7805 106a 1.0131 3.24
91a -5.7319 100a 0.4662 2.05
91a -5.7319 103a 0.7819 13.02

124 singlet∆E (eV): 5.84Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 100a 0.4662 13.36
88a -5.9906 101a 0.5271 5.48
88a -5.9906 102a 0.6700 1.31
88a -5.9906 107a 1.0882 8.07
88a -5.9906 111a 1.3760 1.44
88a -5.9906 113a 1.5764 1.96
89a -5.8396 102a 0.6700 3.39
90a -5.7805 103a 0.7819 3.96
90a -5.7805 105a 0.9406 1.01
91a -5.7319 103a 0.7819 1.35

125 singlet∆E (eV): 5.85Osc. strength : 8.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 99a 0.2130 1.38
88a -5.9906 100a 0.4662 1.63
88a -5.9906 107a 1.0882 2.14
88a -5.9906 113a 1.5764 1.43
89a -5.8396 102a 0.6700 1.27
90a -5.7805 100a 0.4662 1
90a -5.7805 102a 0.6700 1.08
90a -5.7805 103a 0.7819 1.47
91a -5.7319 102a 0.6700 1.12
91a -5.7319 103a 0.7819 4.67

126 singlet∆E (eV): 5.85Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 99a 0.2130 2.32
87a -6.1189 99a 0.2130 1.75
88a -5.9906 100a 0.4662 28.21
88a -5.9906 101a 0.5271 3.18
88a -5.9906 102a 0.6700 3.19
88a -5.9906 105a 0.9406 1.04
89a -5.8396 101a 0.5271 4.28
89a -5.8396 102a 0.6700 2.29
90a -5.7805 102a 0.6700 2.13
90a -5.7805 104a 0.8227 3.59

127 singlet∆E (eV): 5.86Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 100a 0.4662 4.51
88a -5.9906 101a 0.5271 1.39
88a -5.9906 102a 0.6700 2.32
88a -5.9906 104a 0.8227 2.37
88a -5.9906 107a 1.0882 7.73
88a -5.9906 110a 1.3037 1.95
88a -5.9906 111a 1.3760 2.04
88a -5.9906 113a 1.5764 4.22
89a -5.8396 101a 0.5271 1.85
89a -5.8396 102a 0.6700 1.15

128 singlet∆E (eV): 5.87Osc. strength : 5.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 99a 0.2130 1.69
88a -5.9906 101a 0.5271 2.11
89a -5.8396 104a 0.8227 1.71
90a -5.7805 107a 1.0882 1.07
91a -5.7319 103a 0.7819 2.42
92a -5.4719 104a 0.8227 1.28
92a -5.4719 107a 1.0882 1.87
92a -5.4719 108a 1.1906 2.61
93a -5.2551 108a 1.1906 21.99
93a -5.2551 109a 1.2409 1.13

129 singlet∆E (eV): 5.88Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 101a 0.5271 4.34
88a -5.9906 104a 0.8227 2.81
88a -5.9906 105a 0.9406 1.36
88a -5.9906 107a 1.0882 2.38
91a -5.7319 101a 0.5271 1.04
91a -5.7319 104a 0.8227 1.47
92a -5.4719 106a 1.0131 4.47
92a -5.4719 108a 1.1906 2.82
93a -5.2551 106a 1.0131 1.14
93a -5.2551 108a 1.1906 1.62

130 singlet∆E (eV): 5.89Osc. strength : 4.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 99a 0.2130 1.37
88a -5.9906 102a 0.6700 1.64
90a -5.7805 103a 0.7819 1.88
92a -5.4719 105a 0.9406 1.85
92a -5.4719 108a 1.1906 1.26
92a -5.4719 109a 1.2409 3.1
93a -5.2551 108a 1.1906 3.26
93a -5.2551 109a 1.2409 2.63
93a -5.2551 110a 1.3037 6.12
93a -5.2551 111a 1.3760 1.3

131 singlet∆E (eV): 5.89Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 10.62
84a -6.6630 99a 0.2130 1.64
85a -6.3642 98a 0.1949 15.66
85a -6.3642 99a 0.2130 10.52
86a -6.1968 99a 0.2130 1.21
88a -5.9906 102a 0.6700 2.3
92a -5.4719 106a 1.0131 4.83
92a -5.4719 107a 1.0882 1.01
93a -5.2551 108a 1.1906 1.54
93a -5.2551 110a 1.3037 2.55

132 singlet∆E (eV): 5.90Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 98a 0.1949 1.65
88a -5.9906 100a 0.4662 2.66
89a -5.8396 102a 0.6700 1.28
93a -5.2551 108a 1.1906 4.29
93a -5.2551 109a 1.2409 1.98
94a -4.7353 116a 1.7684 2.07
95a -4.7253 109a 1.2409 1.63
95a -4.7253 112a 1.4443 6.74
95a -4.7253 114a 1.6601 13.34
95a -4.7253 115a 1.6929 1.32

133 singlet∆E (eV): 5.91Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.37
84a -6.6630 99a 0.2130 2.18
85a -6.3642 98a 0.1949 7.54
85a -6.3642 99a 0.2130 2.2
86a -6.1968 107a 1.0882 1.22
87a -6.1189 99a 0.2130 1.61
87a -6.1189 101a 0.5271 1.11
87a -6.1189 107a 1.0882 1.25
87a -6.1189 113a 1.5764 1.3
88a -5.9906 100a 0.4662 1.16

134 singlet∆E (eV): 5.92Osc. strength : 4.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 101a 0.5271 10.04
88a -5.9906 102a 0.6700 8.09
88a -5.9906 103a 0.7819 1.53
90a -5.7805 103a 0.7819 3.09
91a -5.7319 103a 0.7819 1.56
93a -5.2551 109a 1.2409 7.26
93a -5.2551 112a 1.4443 2
95a -4.7253 114a 1.6601 1.55
96a -4.7002 114a 1.6601 1.04
96a -4.7002 115a 1.6929 1.43

135 singlet∆E (eV): 5.92Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.22
85a -6.3642 98a 0.1949 9.42
85a -6.3642 99a 0.2130 3.79
87a -6.1189 107a 1.0882 1.4
87a -6.1189 113a 1.5764 1.36
88a -5.9906 101a 0.5271 1.25
88a -5.9906 102a 0.6700 3.63
89a -5.8396 103a 0.7819 2.11
89a -5.8396 104a 0.8227 1.28
90a -5.7805 106a 1.0131 1.2

136 singlet∆E (eV): 5.93Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.68
84a -6.6630 99a 0.2130 1.24
85a -6.3642 98a 0.1949 1.19
85a -6.3642 99a 0.2130 3.12
87a -6.1189 100a 0.4662 1.05
87a -6.1189 101a 0.5271 1.5
88a -5.9906 99a 0.2130 2.08
88a -5.9906 100a 0.4662 2.28
88a -5.9906 101a 0.5271 16.08
88a -5.9906 102a 0.6700 1.07

137 singlet∆E (eV): 5.94Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 1.06
85a -6.3642 98a 0.1949 1.32
87a -6.1189 100a 0.4662 1.11
88a -5.9906 101a 0.5271 1.67
88a -5.9906 102a 0.6700 6.97
88a -5.9906 103a 0.7819 1.3
89a -5.8396 104a 0.8227 1.42
90a -5.7805 103a 0.7819 1.14
90a -5.7805 104a 0.8227 6.24
91a -5.7319 104a 0.8227 2.32

138 singlet∆E (eV): 5.95Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 100a 0.4662 1.13
88a -5.9906 101a 0.5271 2.67
90a -5.7805 103a 0.7819 2.78
90a -5.7805 104a 0.8227 3.47
91a -5.7319 103a 0.7819 1.48
93a -5.2551 110a 1.3037 1.48
93a -5.2551 111a 1.3760 1.27
95a -4.7253 111a 1.3760 3.8
95a -4.7253 112a 1.4443 1.81
95a -4.7253 113a 1.5764 5.1

139 singlet∆E (eV): 5.95Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 99a 0.2130 1.09
87a -6.1189 101a 0.5271 1.08
88a -5.9906 101a 0.5271 1.7
89a -5.8396 107a 1.0882 1.41
90a -5.7805 104a 0.8227 2.09
91a -5.7319 103a 0.7819 1.96
92a -5.4719 105a 0.9406 1.04
92a -5.4719 106a 1.0131 2.44
93a -5.2551 108a 1.1906 1.99
93a -5.2551 112a 1.4443 2.01

140 singlet∆E (eV): 5.95Osc. strength : 9.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 98a 0.1949 1.31
86a -6.1968 99a 0.2130 1.17
86a -6.1968 102a 0.6700 1.59
87a -6.1189 100a 0.4662 3.41
87a -6.1189 107a 1.0882 2.45
88a -5.9906 101a 0.5271 1
88a -5.9906 102a 0.6700 7.26
88a -5.9906 103a 0.7819 1.55
89a -5.8396 103a 0.7819 2.88
89a -5.8396 106a 1.0131 1.63

141 singlet∆E (eV): 5.96Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 104a 0.8227 1.09
86a -6.1968 107a 1.0882 1.24
87a -6.1189 100a 0.4662 1.96
87a -6.1189 101a 0.5271 2.15
87a -6.1189 113a 1.5764 1.49
89a -5.8396 107a 1.0882 1.76
90a -5.7805 103a 0.7819 2.03
90a -5.7805 105a 0.9406 1.02
90a -5.7805 106a 1.0131 1.12
91a -5.7319 103a 0.7819 2.05

142 singlet∆E (eV): 5.96Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 2.04
85a -6.3642 99a 0.2130 1.11
85a -6.3642 101a 0.5271 1.26
86a -6.1968 99a 0.2130 1.69
86a -6.1968 102a 0.6700 1.27
86a -6.1968 104a 0.8227 1.23
86a -6.1968 109a 1.2409 1.7
86a -6.1968 113a 1.5764 1.03
87a -6.1189 100a 0.4662 9.34
87a -6.1189 101a 0.5271 1.6

143 singlet∆E (eV): 5.98Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 99a 0.2130 5.19
86a -6.1968 100a 0.4662 1.98
87a -6.1189 100a 0.4662 20.17
87a -6.1189 102a 0.6700 2.19
87a -6.1189 107a 1.0882 1.27
87a -6.1189 111a 1.3760 1.11
89a -5.8396 101a 0.5271 1.04
89a -5.8396 103a 0.7819 3.34
89a -5.8396 106a 1.0131 1.28
89a -5.8396 107a 1.0882 2.65

144 singlet∆E (eV): 5.98Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 100a 0.4662 4.31
87a -6.1189 101a 0.5271 4.48
87a -6.1189 103a 0.7819 1.03
88a -5.9906 101a 0.5271 4.38
88a -5.9906 107a 1.0882 1.02
89a -5.8396 104a 0.8227 5.28
90a -5.7805 104a 0.8227 1.34
91a -5.7319 104a 0.8227 2.01
91a -5.7319 106a 1.0131 3.84
92a -5.4719 106a 1.0131 2.03

145 singlet∆E (eV): 5.99Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.9906 100a 0.4662 2.2
88a -5.9906 102a 0.6700 4.25
89a -5.8396 103a 0.7819 2.55
89a -5.8396 104a 0.8227 1.57
92a -5.4719 107a 1.0882 1.43
92a -5.4719 108a 1.1906 5
92a -5.4719 109a 1.2409 10.13
92a -5.4719 110a 1.3037 1.47
93a -5.2551 109a 1.2409 1.74
93a -5.2551 110a 1.3037 1.65

146 singlet∆E (eV): 5.99Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 100a 0.4662 1.01
86a -6.1968 101a 0.5271 2.5
88a -5.9906 101a 0.5271 4.87
88a -5.9906 102a 0.6700 2.12
88a -5.9906 107a 1.0882 1.93
91a -5.7319 104a 0.8227 1.13
92a -5.4719 109a 1.2409 7.19
93a -5.2551 108a 1.1906 1.72
93a -5.2551 109a 1.2409 1.35
93a -5.2551 111a 1.3760 4.45

147 singlet∆E (eV): 6.00Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 100a 0.4662 3.52
91a -5.7319 104a 0.8227 1.79
91a -5.7319 105a 0.9406 2.98
91a -5.7319 106a 1.0131 2.39
92a -5.4719 108a 1.1906 4.19
93a -5.2551 110a 1.3037 3.16
93a -5.2551 111a 1.3760 10.7
93a -5.2551 113a 1.5764 1.56
95a -4.7253 110a 1.3037 2.25
95a -4.7253 115a 1.6929 1.39

148 singlet∆E (eV): 6.01Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 1.75
85a -6.3642 98a 0.1949 1.65
86a -6.1968 98a 0.1949 1.14
86a -6.1968 100a 0.4662 9.25
86a -6.1968 101a 0.5271 9.07
86a -6.1968 107a 1.0882 1.4
86a -6.1968 109a 1.2409 1.28
87a -6.1189 98a 0.1949 1.49
87a -6.1189 99a 0.2130 1.93
87a -6.1189 101a 0.5271 7.65

149 singlet∆E (eV): 6.02Osc. strength : 6.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 1.26
85a -6.3642 100a 0.4662 1.58
86a -6.1968 100a 0.4662 1.59
87a -6.1189 102a 0.6700 4.48
90a -5.7805 104a 0.8227 1.07
90a -5.7805 107a 1.0882 1.54
91a -5.7319 107a 1.0882 9.7
92a -5.4719 106a 1.0131 2.59
92a -5.4719 109a 1.2409 3.8
93a -5.2551 110a 1.3037 4.44

150 singlet∆E (eV): 6.02Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 2.54
85a -6.3642 98a 0.1949 1.1
85a -6.3642 101a 0.5271 1.76
86a -6.1968 99a 0.2130 1.03
86a -6.1968 100a 0.4662 11.06
86a -6.1968 102a 0.6700 1.19
86a -6.1968 109a 1.2409 1.48
86a -6.1968 112a 1.4443 1.11
86a -6.1968 113a 1.5764 1.64
87a -6.1189 99a 0.2130 1.61

151 singlet∆E (eV): 6.03Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 101a 0.5271 1.7
86a -6.1968 100a 0.4662 7.98
87a -6.1189 100a 0.4662 1.68
87a -6.1189 102a 0.6700 2.32
92a -5.4719 106a 1.0131 1.1
92a -5.4719 108a 1.1906 1.21
92a -5.4719 110a 1.3037 7
93a -5.2551 111a 1.3760 11.5
95a -4.7253 117a 1.8799 1.4
96a -4.7002 115a 1.6929 1.42

152 singlet∆E (eV): 6.04Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 4.13
84a -6.6630 100a 0.4662 1.95
84a -6.6630 101a 0.5271 4.04
84a -6.6630 103a 0.7819 1.79
85a -6.3642 98a 0.1949 1.5
85a -6.3642 100a 0.4662 9.3
85a -6.3642 101a 0.5271 1.4
85a -6.3642 103a 0.7819 2.9
86a -6.1968 100a 0.4662 1.04
86a -6.1968 101a 0.5271 2.07

153 singlet∆E (eV): 6.04Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.27
85a -6.3642 98a 0.1949 1.04
86a -6.1968 104a 0.8227 1.22
87a -6.1189 100a 0.4662 1.7
89a -5.8396 104a 0.8227 3.85
89a -5.8396 105a 0.9406 4.93
90a -5.7805 105a 0.9406 1.67
91a -5.7319 106a 1.0131 1.05
92a -5.4719 108a 1.1906 11.53
92a -5.4719 109a 1.2409 11.38

154 singlet∆E (eV): 6.06Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 2.89
84a -6.6630 99a 0.2130 4.1
85a -6.3642 98a 0.1949 2.63
85a -6.3642 102a 0.6700 3.49
86a -6.1968 102a 0.6700 1.66
87a -6.1189 101a 0.5271 1.53
87a -6.1189 103a 0.7819 1.05
87a -6.1189 109a 1.2409 1.27
89a -5.8396 102a 0.6700 1.12
89a -5.8396 103a 0.7819 1.13

155 singlet∆E (eV): 6.06Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 100a 0.4662 3.35
86a -6.1968 101a 0.5271 1.45
87a -6.1189 101a 0.5271 3.93
87a -6.1189 102a 0.6700 9.38
87a -6.1189 106a 1.0131 1.04
88a -5.9906 101a 0.5271 1.03
88a -5.9906 102a 0.6700 1.94
89a -5.8396 103a 0.7819 2.07
90a -5.7805 110a 1.3037 1.02
91a -5.7319 106a 1.0131 3.91

156 singlet∆E (eV): 6.06Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 101a 0.5271 1.02
87a -6.1189 100a 0.4662 1.11
89a -5.8396 103a 0.7819 1.26
90a -5.7805 103a 0.7819 1.66
90a -5.7805 104a 0.8227 1.03
90a -5.7805 105a 0.9406 3
91a -5.7319 106a 1.0131 2.92
94a -4.7353 114a 1.6601 3.23
94a -4.7353 115a 1.6929 2.57
94a -4.7353 116a 1.7684 1.27

157 singlet∆E (eV): 6.07Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 4.71
85a -6.3642 99a 0.2130 4.03
85a -6.3642 100a 0.4662 4.43
85a -6.3642 101a 0.5271 1.44
85a -6.3642 102a 0.6700 1.05
86a -6.1968 100a 0.4662 3.4
86a -6.1968 102a 0.6700 1.54
88a -5.9906 103a 0.7819 1.59
89a -5.8396 103a 0.7819 5.05
90a -5.7805 101a 0.5271 1.07

158 singlet∆E (eV): 6.08Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.4
84a -6.6630 99a 0.2130 2.68
85a -6.3642 99a 0.2130 1.17
85a -6.3642 100a 0.4662 1.77
85a -6.3642 101a 0.5271 1.3
85a -6.3642 102a 0.6700 1.09
86a -6.1968 100a 0.4662 2.17
87a -6.1189 100a 0.4662 3.44
88a -5.9906 103a 0.7819 1.39
89a -5.8396 103a 0.7819 2.71

159 singlet∆E (eV): 6.09Osc. strength : 8.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 6.03
85a -6.3642 98a 0.1949 1.19
85a -6.3642 101a 0.5271 1.09
86a -6.1968 100a 0.4662 12.15
86a -6.1968 102a 0.6700 1.45
87a -6.1189 101a 0.5271 3.8
87a -6.1189 102a 0.6700 3.14
87a -6.1189 106a 1.0131 2.2
88a -5.9906 102a 0.6700 1.33
89a -5.8396 103a 0.7819 13.15

160 singlet∆E (eV): 6.09Osc. strength : 5.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 6.38
85a -6.3642 98a 0.1949 1.25
85a -6.3642 100a 0.4662 1.35
86a -6.1968 101a 0.5271 4.45
86a -6.1968 102a 0.6700 1.17
87a -6.1189 102a 0.6700 1.94
88a -5.9906 102a 0.6700 1.24
89a -5.8396 103a 0.7819 1.66
90a -5.7805 105a 0.9406 5.27
90a -5.7805 109a 1.2409 1.26

161 singlet∆E (eV): 6.10Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.46
84a -6.6630 99a 0.2130 2.6
85a -6.3642 98a 0.1949 1.09
85a -6.3642 101a 0.5271 1.98
85a -6.3642 102a 0.6700 1.2
86a -6.1968 100a 0.4662 3.25
87a -6.1189 100a 0.4662 1.84
87a -6.1189 101a 0.5271 1.98
88a -5.9906 104a 0.8227 1.05
89a -5.8396 105a 0.9406 1.02

162 singlet∆E (eV): 6.11Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 13.04
84a -6.6630 99a 0.2130 5.32
84a -6.6630 103a 0.7819 2.19
85a -6.3642 99a 0.2130 3.85
85a -6.3642 100a 0.4662 6.15
85a -6.3642 103a 0.7819 1.26
86a -6.1968 100a 0.4662 5.71
86a -6.1968 101a 0.5271 5.47
87a -6.1189 101a 0.5271 6.36
87a -6.1189 104a 0.8227 1.42

163 singlet∆E (eV): 6.11Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 5.74
84a -6.6630 101a 0.5271 1.38
86a -6.1968 101a 0.5271 2.08
87a -6.1189 100a 0.4662 1.61
87a -6.1189 101a 0.5271 4.26
87a -6.1189 102a 0.6700 5.36
88a -5.9906 102a 0.6700 1.45
89a -5.8396 103a 0.7819 4.54
89a -5.8396 106a 1.0131 1.09
90a -5.7805 105a 0.9406 6.65

164 singlet∆E (eV): 6.13Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 101a 0.5271 2.46
87a -6.1189 100a 0.4662 1.83
87a -6.1189 101a 0.5271 3.77
89a -5.8396 104a 0.8227 1.75
89a -5.8396 105a 0.9406 2.03
89a -5.8396 106a 1.0131 2.09
91a -5.7319 106a 1.0131 1.63
92a -5.4719 109a 1.2409 4.69
92a -5.4719 110a 1.3037 3.24
92a -5.4719 111a 1.3760 2.52

165 singlet∆E (eV): 6.13Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.97
86a -6.1968 101a 0.5271 1.03
90a -5.7805 105a 0.9406 4.3
90a -5.7805 106a 1.0131 1.25
90a -5.7805 107a 1.0882 1.26
91a -5.7319 107a 1.0882 3.64
91a -5.7319 108a 1.1906 1.43
93a -5.2551 113a 1.5764 2.15
94a -4.7353 114a 1.6601 1.12
94a -4.7353 115a 1.6929 4.61

166 singlet∆E (eV): 6.13Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 101a 0.5271 1.07
87a -6.1189 100a 0.4662 1.44
87a -6.1189 101a 0.5271 1.31
87a -6.1189 102a 0.6700 2.87
89a -5.8396 105a 0.9406 1.15
90a -5.7805 107a 1.0882 1.06
91a -5.7319 107a 1.0882 1.73
92a -5.4719 108a 1.1906 1.29
94a -4.7353 115a 1.6929 4.93
94a -4.7353 116a 1.7684 2.11

167 singlet∆E (eV): 6.13Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.28
86a -6.1968 101a 0.5271 2.03
86a -6.1968 102a 0.6700 1.03
87a -6.1189 101a 0.5271 2.46
88a -5.9906 104a 0.8227 1.06
89a -5.8396 103a 0.7819 2.33
89a -5.8396 105a 0.9406 5.58
90a -5.7805 104a 0.8227 2.55
90a -5.7805 106a 1.0131 1.19
90a -5.7805 107a 1.0882 1.73

168 singlet∆E (eV): 6.14Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1189 102a 0.6700 3.27
90a -5.7805 106a 1.0131 3.31
91a -5.7319 107a 1.0882 1.3
92a -5.4719 110a 1.3037 1.99
93a -5.2551 113a 1.5764 3.41
94a -4.7353 117a 1.8799 1.04
95a -4.7253 113a 1.5764 1.32
95a -4.7253 117a 1.8799 28.73
95a -4.7253 118a 1.9517 21.4
95a -4.7253 119a 2.0781 5.35

169 singlet∆E (eV): 6.14Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 101a 0.5271 12.3
86a -6.1968 103a 0.7819 1.53
87a -6.1189 100a 0.4662 2.62
87a -6.1189 101a 0.5271 6.36
87a -6.1189 102a 0.6700 7.38
87a -6.1189 103a 0.7819 2.36
88a -5.9906 102a 0.6700 1.17
89a -5.8396 101a 0.5271 1.26
89a -5.8396 103a 0.7819 8.97
89a -5.8396 105a 0.9406 3.09

170 singlet∆E (eV): 6.15Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.58
84a -6.6630 99a 0.2130 3.12
86a -6.1968 102a 0.6700 1.5
87a -6.1189 101a 0.5271 2.63
87a -6.1189 102a 0.6700 10.53
88a -5.9906 104a 0.8227 1.45
89a -5.8396 104a 0.8227 5.11
89a -5.8396 105a 0.9406 20.12
89a -5.8396 107a 1.0882 1.67
90a -5.7805 105a 0.9406 2.74

171 singlet∆E (eV): 6.16Osc. strength : 5.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 2.03
84a -6.6630 99a 0.2130 2.12
86a -6.1968 101a 0.5271 6.34
86a -6.1968 102a 0.6700 6.48
86a -6.1968 109a 1.2409 1.92
87a -6.1189 102a 0.6700 3.47
88a -5.9906 103a 0.7819 2.25
88a -5.9906 107a 1.0882 2.26
89a -5.8396 105a 0.9406 3.77
90a -5.7805 107a 1.0882 1.47

172 singlet∆E (eV): 6.17Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 1.4
84a -6.6630 101a 0.5271 1.08
86a -6.1968 100a 0.4662 1.76
86a -6.1968 102a 0.6700 4.74
87a -6.1189 100a 0.4662 1.41
87a -6.1189 101a 0.5271 2.59
88a -5.9906 101a 0.5271 1.76
88a -5.9906 103a 0.7819 3.4
88a -5.9906 104a 0.8227 4.27
89a -5.8396 103a 0.7819 1.03

173 singlet∆E (eV): 6.17Osc. strength : 6.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 1.1
86a -6.1968 100a 0.4662 1.31
86a -6.1968 101a 0.5271 3.98
86a -6.1968 102a 0.6700 4.15
87a -6.1189 101a 0.5271 1.27
87a -6.1189 102a 0.6700 3.82
88a -5.9906 101a 0.5271 1.81
88a -5.9906 104a 0.8227 2.03
88a -5.9906 106a 1.0131 1.5
89a -5.8396 101a 0.5271 1.21

174 singlet∆E (eV): 6.19Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 102a 0.6700 2.64
87a -6.1189 101a 0.5271 1.26
87a -6.1189 102a 0.6700 3.14
88a -5.9906 101a 0.5271 1.48
88a -5.9906 103a 0.7819 6.94
89a -5.8396 107a 1.0882 1.41
90a -5.7805 106a 1.0131 4
90a -5.7805 107a 1.0882 3.75
90a -5.7805 109a 1.2409 2.61
91a -5.7319 106a 1.0131 1.73

175 singlet∆E (eV): 6.19Osc. strength : 8.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 101a 0.5271 1.11
86a -6.1968 102a 0.6700 1.83
87a -6.1189 101a 0.5271 1.04
88a -5.9906 103a 0.7819 2.07
89a -5.8396 105a 0.9406 2.58
90a -5.7805 106a 1.0131 1.79
90a -5.7805 107a 1.0882 1.22
92a -5.4719 111a 1.3760 5.99
92a -5.4719 112a 1.4443 1.72
93a -5.2551 114a 1.6601 10.53

176 singlet∆E (eV): 6.20Osc. strength : 5.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 101a 0.5271 1.51
85a -6.3642 104a 0.8227 2.48
86a -6.1968 101a 0.5271 5.75
86a -6.1968 107a 1.0882 2.47
87a -6.1189 107a 1.0882 1.78
88a -5.9906 103a 0.7819 1.11
88a -5.9906 104a 0.8227 1.49
88a -5.9906 107a 1.0882 1.19
89a -5.8396 103a 0.7819 1.45
89a -5.8396 104a 0.8227 4.42

177 singlet∆E (eV): 6.21Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 100a 0.4662 1.12
85a -6.3642 101a 0.5271 6.35
86a -6.1968 101a 0.5271 1.24
86a -6.1968 102a 0.6700 5.15
87a -6.1189 102a 0.6700 1.29
87a -6.1189 103a 0.7819 1.02
88a -5.9906 103a 0.7819 2.56
88a -5.9906 104a 0.8227 1.21
89a -5.8396 105a 0.9406 3.1
89a -5.8396 106a 1.0131 8.88

178 singlet∆E (eV): 6.22Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 2.63
85a -6.3642 100a 0.4662 1.41
85a -6.3642 101a 0.5271 1.35
85a -6.3642 103a 0.7819 1.25
86a -6.1968 102a 0.6700 7.62
87a -6.1189 107a 1.0882 1.03
88a -5.9906 101a 0.5271 2.27
88a -5.9906 103a 0.7819 12.23
88a -5.9906 104a 0.8227 11.35
88a -5.9906 107a 1.0882 1.7

179 singlet∆E (eV): 6.22Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 100a 0.4662 3
85a -6.3642 101a 0.5271 9.09
88a -5.9906 103a 0.7819 2.36
88a -5.9906 104a 0.8227 4.97
89a -5.8396 104a 0.8227 1.13
89a -5.8396 105a 0.9406 1.06
89a -5.8396 106a 1.0131 1.62
90a -5.7805 103a 0.7819 1.82
90a -5.7805 106a 1.0131 1.24
91a -5.7319 109a 1.2409 1.23

180 singlet∆E (eV): 6.23Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 102a 0.6700 3.82
87a -6.1189 102a 0.6700 1.1
88a -5.9906 103a 0.7819 1.85
88a -5.9906 104a 0.8227 3.93
89a -5.8396 103a 0.7819 1.01
89a -5.8396 106a 1.0131 5.01
89a -5.8396 107a 1.0882 3.5
90a -5.7805 106a 1.0131 3.66
90a -5.7805 107a 1.0882 2.27
90a -5.7805 109a 1.2409 1.63

181 singlet∆E (eV): 6.23Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 101a 0.5271 4.6
86a -6.1968 102a 0.6700 1.35
88a -5.9906 104a 0.8227 1.32
89a -5.8396 105a 0.9406 1.25
91a -5.7319 109a 1.2409 1.87
94a -4.7353 117a 1.8799 1.36
94a -4.7353 118a 1.9517 11.64
94a -4.7353 119a 2.0781 4.47
94a -4.7353 120a 2.1836 1.33
94a -4.7353 122a 2.3699 1.37

182 singlet∆E (eV): 6.24Osc. strength : 7.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 100a 0.4662 4.39
85a -6.3642 101a 0.5271 4.82
86a -6.1968 102a 0.6700 7.54
88a -5.9906 104a 0.8227 1.06
89a -5.8396 106a 1.0131 1.92
89a -5.8396 107a 1.0882 2.23
90a -5.7805 107a 1.0882 1.58
91a -5.7319 106a 1.0131 1.17
92a -5.4719 112a 1.4443 2.58
93a -5.2551 112a 1.4443 1.16

183 singlet∆E (eV): 6.24Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.54
84a -6.6630 99a 0.2130 2.18
85a -6.3642 98a 0.1949 1.01
85a -6.3642 101a 0.5271 1.53
86a -6.1968 101a 0.5271 1.58
86a -6.1968 102a 0.6700 1.78
87a -6.1189 105a 0.9406 2.18
89a -5.8396 105a 0.9406 2.09
90a -5.7805 107a 1.0882 5.08
90a -5.7805 108a 1.1906 7.34

184 singlet∆E (eV): 6.26Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 100a 0.4662 11.93
85a -6.3642 101a 0.5271 2.13
86a -6.1968 101a 0.5271 1.07
86a -6.1968 102a 0.6700 1.78
86a -6.1968 107a 1.0882 1.41
88a -5.9906 104a 0.8227 1.01
89a -5.8396 105a 0.9406 1.31
89a -5.8396 106a 1.0131 1.22
89a -5.8396 107a 1.0882 16.98
90a -5.7805 106a 1.0131 1.36

185 singlet∆E (eV): 6.27Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 100a 0.4662 1.69
85a -6.3642 101a 0.5271 3.88
85a -6.3642 103a 0.7819 1.62
86a -6.1968 103a 0.7819 1.67
86a -6.1968 107a 1.0882 2.53
87a -6.1189 103a 0.7819 4.8
87a -6.1189 104a 0.8227 1.23
87a -6.1189 107a 1.0882 1.59
88a -5.9906 103a 0.7819 2.18
88a -5.9906 105a 0.9406 3.33

186 singlet∆E (eV): 6.27Osc. strength : 6.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.38
86a -6.1968 101a 0.5271 1.99
87a -6.1189 102a 0.6700 1.41
88a -5.9906 103a 0.7819 1.18
88a -5.9906 104a 0.8227 3.34
89a -5.8396 106a 1.0131 2.05
89a -5.8396 107a 1.0882 9.11
89a -5.8396 108a 1.1906 1.24
90a -5.7805 106a 1.0131 3.52
90a -5.7805 107a 1.0882 4.06

187 singlet∆E (eV): 6.27Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7319 110a 1.3037 3.99
92a -5.4719 111a 1.3760 2.56
92a -5.4719 114a 1.6601 1.21
93a -5.2551 114a 1.6601 3.81
94a -4.7353 118a 1.9517 1.86
95a -4.7253 114a 1.6601 3.18
95a -4.7253 116a 1.7684 1.09
95a -4.7253 118a 1.9517 1.36
95a -4.7253 120a 2.1836 3.89
95a -4.7253 121a 2.2787 6.8

188 singlet∆E (eV): 6.28Osc. strength : 5.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.15
84a -6.6630 100a 0.4662 2.52
84a -6.6630 101a 0.5271 1.19
84a -6.6630 103a 0.7819 1.6
85a -6.3642 100a 0.4662 6.95
86a -6.1968 102a 0.6700 1.23
88a -5.9906 101a 0.5271 1.11
88a -5.9906 105a 0.9406 5.75
88a -5.9906 108a 1.1906 1.89
89a -5.8396 104a 0.8227 1.06

189 singlet∆E (eV): 6.29Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 100a 0.4662 1.78
84a -6.6630 101a 0.5271 1.11
85a -6.3642 98a 0.1949 1.36
85a -6.3642 101a 0.5271 3.8
85a -6.3642 102a 0.6700 1.93
85a -6.3642 103a 0.7819 2.21
87a -6.1189 104a 0.8227 2.34
88a -5.9906 101a 0.5271 1.21
88a -5.9906 103a 0.7819 5.66
88a -5.9906 106a 1.0131 1.23

190 singlet∆E (eV): 6.30Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 100a 0.4662 2.21
84a -6.6630 101a 0.5271 2.5
84a -6.6630 103a 0.7819 1.76
85a -6.3642 100a 0.4662 1.73
85a -6.3642 101a 0.5271 1.23
88a -5.9906 105a 0.9406 3.01
89a -5.8396 108a 1.1906 5.22
89a -5.8396 109a 1.2409 9.69
89a -5.8396 112a 1.4443 1.15
90a -5.7805 107a 1.0882 2.01

191 singlet∆E (eV): 6.30Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 98a 0.1949 1.17
85a -6.3642 100a 0.4662 1.09
85a -6.3642 101a 0.5271 1.94
85a -6.3642 102a 0.6700 4.77
86a -6.1968 103a 0.7819 1.17
86a -6.1968 104a 0.8227 1.27
87a -6.1189 103a 0.7819 1.8
87a -6.1189 104a 0.8227 2.36
88a -5.9906 104a 0.8227 5.11
88a -5.9906 105a 0.9406 14.05

192 singlet∆E (eV): 6.31Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 100a 0.4662 2.63
84a -6.6630 101a 0.5271 2.72
84a -6.6630 103a 0.7819 2.07
85a -6.3642 100a 0.4662 2.53
85a -6.3642 102a 0.6700 2.88
87a -6.1189 103a 0.7819 3.74
87a -6.1189 107a 1.0882 1.63
88a -5.9906 103a 0.7819 4.87
88a -5.9906 104a 0.8227 2.26
88a -5.9906 106a 1.0131 2.36

193 singlet∆E (eV): 6.31Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 101a 0.5271 2.96
86a -6.1968 102a 0.6700 2.14
88a -5.9906 105a 0.9406 6.49
88a -5.9906 107a 1.0882 1.38
88a -5.9906 108a 1.1906 1.82
90a -5.7805 106a 1.0131 1.02
90a -5.7805 107a 1.0882 1.2
90a -5.7805 109a 1.2409 3.45
90a -5.7805 111a 1.3760 1.1
91a -5.7319 108a 1.1906 1.9

194 singlet∆E (eV): 6.32Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 102a 0.6700 1.15
90a -5.7805 108a 1.1906 1.15
93a -5.2551 115a 1.6929 2.09
94a -4.7353 114a 1.6601 1.07
94a -4.7353 116a 1.7684 4.54
94a -4.7353 117a 1.8799 3.75
94a -4.7353 118a 1.9517 1.74
94a -4.7353 119a 2.0781 10.99
94a -4.7353 120a 2.1836 12.52
94a -4.7353 121a 2.2787 1.75

195 singlet∆E (eV): 6.33Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 101a 0.5271 1.65
86a -6.1968 102a 0.6700 1.07
89a -5.8396 108a 1.1906 7.79
91a -5.7319 109a 1.2409 2.23
91a -5.7319 110a 1.3037 3.03
91a -5.7319 111a 1.3760 2.46
92a -5.4719 113a 1.5764 3.06
93a -5.2551 115a 1.6929 1.88
94a -4.7353 114a 1.6601 1.24
94a -4.7353 115a 1.6929 1.61

196 singlet∆E (eV): 6.34Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 100a 0.4662 1.57
85a -6.3642 102a 0.6700 4.97
86a -6.1968 101a 0.5271 3.37
86a -6.1968 103a 0.7819 3.64
87a -6.1189 103a 0.7819 5.31
87a -6.1189 104a 0.8227 2.39
87a -6.1189 105a 0.9406 2.08
88a -5.9906 105a 0.9406 8.32
88a -5.9906 108a 1.1906 2.51
89a -5.8396 108a 1.1906 5.16

197 singlet∆E (eV): 6.34Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.1968 101a 0.5271 1.47
86a -6.1968 103a 0.7819 1.82
86a -6.1968 104a 0.8227 2.12
87a -6.1189 103a 0.7819 3.08
87a -6.1189 104a 0.8227 5.46
88a -5.9906 104a 0.8227 1.3
88a -5.9906 106a 1.0131 1.51
89a -5.8396 107a 1.0882 2.37
89a -5.8396 108a 1.1906 1.4
90a -5.7805 108a 1.1906 3.51

198 singlet∆E (eV): 6.35Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 99a 0.2130 1.04
84a -6.6630 100a 0.4662 4.19
84a -6.6630 103a 0.7819 1.37
85a -6.3642 101a 0.5271 5.13
85a -6.3642 102a 0.6700 14.11
88a -5.9906 103a 0.7819 1.33
88a -5.9906 105a 0.9406 4.84
88a -5.9906 106a 1.0131 1.08
89a -5.8396 108a 1.1906 1.11
89a -5.8396 109a 1.2409 1.79

199 singlet∆E (eV): 6.35Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.3642 100a 0.4662 1.57
86a -6.1968 102a 0.6700 1.07
86a -6.1968 103a 0.7819 1.28
86a -6.1968 105a 0.9406 2.2
87a -6.1189 105a 0.9406 4.7
89a -5.8396 106a 1.0131 1.1
89a -5.8396 108a 1.1906 2.88
89a -5.8396 109a 1.2409 6.28
89a -5.8396 112a 1.4443 1.47
90a -5.7805 105a 0.9406 1.26

200 singlet∆E (eV): 6.36Osc. strength : 5.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.6630 100a 0.4662 1.04
85a -6.3642 102a 0.6700 4.11
85a -6.3642 106a 1.0131 1.97
87a -6.1189 105a 0.9406 1.29
88a -5.9906 104a 0.8227 2.47
88a -5.9906 105a 0.9406 5.61
88a -5.9906 106a 1.0131 1.49
89a -5.8396 108a 1.1906 4.61
90a -5.7805 106a 1.0131 1.22
90a -5.7805 108a 1.1906 3.27

Final results

Total Energy -2172.98160276 Eh
Final Single Point Energy -2172.90066077
CPCM Dielectric -0.86612999 Eh
Nuclear Repulsion 2426.24971145 Eh

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