GENERAL INFO

Title: /Principal_dataset/3g 3g-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328749
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H13ClN6O2S2
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 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.668079
S2 C20 1.668297
H3 C11 1.083900
N4 H30 1.023037
N4 C23 1.327345
N4 H29 1.007965
N5 C17 1.332145
N5 H32 1.008573
N5 H31 1.017053
O6 C26 1.235818
O7 C16 1.236566
C8 C15 1.512702
C8 H35 1.096023
C8 C12 1.519227
C8 C25 1.507142
C9 H36 1.084064
C9 C11 1.385020
C9 C10 1.385556
C10 H37 1.081648
C10 C12 1.391704
C11 C13 1.384677
C12 C14 1.396007
C13 H38 1.083229
C13 C14 1.385395
C14 Cl39 1.737780
C15 C16 1.413045
C15 C17 1.383877
C16 N18 1.396614
C17 N19 1.369684
N18 H34 1.011521
N18 C20 1.342932
N19 H28 1.011975
N19 C20 1.351168
N21 C23 1.372243
N21 H27 1.012414
N21 C22 1.351017
C22 N24 1.344222
C23 C25 1.384624
N24 C26 1.395350
N24 H33 1.011666
C25 C26 1.417789

Solvation input

CPCM Dielectric -0.06007108Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 2.2940
C 1.8500
Cl 2.3800

Total SCF energy

Value Units
Total Energy -2313.68642630 Eh
Nuclear Repulsion 2885.91980425 Eh
Electronic Energy -5199.60623056 Eh
One Electron Energy -8915.68160959 Eh
Two Electron Energy 3716.07537903 Eh
Potential Energy -4619.80781961 Eh
Kinetic Energy 2306.12139331 Eh
Virial Ratio 2.00328041

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.05032 7.44925 -0.60107
y 3.53812 -3.35410 0.18402
z -1.56672 1.37800 -0.18872
μ [Debye] 1.66824

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 -85.027615 0.00 0 0.0000
1 singlet -84.876128 4.12 33247 300.779 1.73E-02 -4.00E-01 -1.04E-01 -2.52E-02 4.14E-01
2 singlet -84.875703 4.13 33341 299.938 5.07E-03 -2.14E-01 -6.44E-02 -8.72E-03 2.23E-01
3 singlet -84.873211 4.20 33888 295.096 4.32E-01 -2.00 -4.28E-01 -1.04E-01 2.05
4 singlet -84.863162 4.47 36093 277.064 9.96E-02 -3.81E-01 5.55E-01 6.74E-01 9.53E-01
5 singlet -84.857058 4.64 37433 267.148 2.30E-02 1.71E-01 -1.87E-01 -3.71E-01 4.50E-01
6 singlet -84.854150 4.72 38071 262.670 7.99E-02 2.81E-01 6.86E-01 -3.76E-01 8.31E-01
7 singlet -84.850470 4.82 38879 257.214 2.60E-01 3.51E-01 -1.02 -1.01 1.48
8 singlet -84.850123 4.83 38955 256.710 6.05E-02 3.26E-01 6.11E-01 -1.75E-01 7.15E-01
9 singlet -84.846734 4.92 39699 251.901 3.52E-02 -5.27E-01 1.15E-01 -1.76E-02 5.40E-01
10 singlet -84.846380 4.93 39776 251.409 1.52E-01 -1.02 -2.05E-02 -4.65E-01 1.12
11 singlet -84.841309 5.07 40889 244.566 2.45E-02 3.51E-01 1.72E-01 -2.10E-01 4.44E-01
12 singlet -84.840687 5.09 41026 243.752 3.75E-02 -4.27E-01 -3.17E-01 1.32E-01 5.48E-01
13 singlet -84.839826 5.11 41215 242.635 9.07E-03 2.00E-01 7.50E-02 1.63E-01 2.69E-01
14 singlet -84.839107 5.13 41372 241.709 1.23E-02 -2.96E-01 -7.10E-02 7.51E-02 3.13E-01
15 singlet -84.838261 5.15 41558 240.629 1.11E-02 -2.70E-01 1.22E-01 -2.72E-03 2.97E-01
16 singlet -84.837342 5.18 41760 239.466 1.70E-03 1.10E-01 1.33E-02 -3.18E-02 1.15E-01
17 singlet -84.835223 5.24 42225 236.830 1.12E-02 -2.84E-02 2.66E-01 1.27E-01 2.96E-01
18 singlet -84.833965 5.27 42501 235.291 2.68E-02 -4.17E-01 -9.79E-02 1.56E-01 4.56E-01
19 singlet -84.832956 5.30 42722 234.071 6.29E-02 6.21E-01 2.95E-01 1.05E-01 6.96E-01
20 singlet -84.832203 5.32 42888 233.169 1.50E-02 1.30E-01 -2.31E-01 -2.11E-01 3.39E-01
21 singlet -84.831262 5.34 43094 232.052 1.75E-01 1.08 4.14E-01 6.61E-02 1.15
22 singlet -84.830738 5.36 43209 231.434 1.01E-01 -7.26E-01 -4.61E-01 -1.75E-01 8.78E-01
23 singlet -84.828584 5.42 43682 228.929 4.50E-02 -1.32E-01 2.64E-01 5.01E-01 5.82E-01
24 singlet -84.827170 5.45 43992 227.315 7.08E-02 -4.03E-01 3.73E-01 4.77E-01 7.28E-01
25 singlet -84.825892 5.49 44273 225.875 4.80E-03 1.03E-01 5.93E-02 -1.46E-01 1.89E-01
26 singlet -84.825754 5.49 44303 225.720 2.11E-03 -7.00E-02 -9.98E-02 -2.83E-02 1.25E-01
27 singlet -84.823423 5.56 44815 223.143 2.56E-02 -1.48E-01 3.85E-01 -1.35E-01 4.34E-01
28 singlet -84.822719 5.58 44969 222.376 3.00E-02 2.55E-01 3.79E-01 1.03E-01 4.69E-01
29 singlet -84.821769 5.60 45178 221.350 3.68E-02 -2.93E-02 2.55E-01 -4.50E-01 5.18E-01
30 singlet -84.821507 5.61 45235 221.068 5.82E-02 3.45E-02 -5.10E-01 4.02E-01 6.51E-01
31 singlet -84.820878 5.63 45373 220.396 1.50E-03 8.50E-03 1.04E-01 5.99E-04 1.04E-01
32 singlet -84.820788 5.63 45393 220.300 1.12E-02 -1.53E-01 -1.45E-01 1.92E-01 2.85E-01
33 singlet -84.819867 5.65 45595 219.324 3.50E-03 2.50E-02 2.36E-02 -1.55E-01 1.58E-01
34 singlet -84.818520 5.69 45891 217.911 9.46E-03 -1.81E-01 5.64E-02 -1.77E-01 2.60E-01
35 singlet -84.817745 5.71 46061 217.106 1.68E-03 -9.20E-02 3.19E-02 -5.07E-02 1.09E-01
36 singlet -84.817174 5.73 46186 216.517 3.07E-02 4.38E-01 1.21E-01 -1.10E-01 4.68E-01
37 singlet -84.816663 5.74 46298 215.992 7.88E-03 5.47E-02 2.27E-02 -2.29E-01 2.36E-01
38 singlet -84.816375 5.75 46362 215.698 1.07E-02 -2.45E-01 -1.12E-01 -6.23E-02 2.76E-01
39 singlet -84.815448 5.77 46565 214.756 6.99E-03 1.29E-04 2.02E-01 9.23E-02 2.22E-01
40 singlet -84.815140 5.78 46633 214.445 2.21E-02 -4.02E-02 2.80E-01 2.76E-01 3.95E-01
41 singlet -84.814565 5.80 46759 213.865 1.18E-02 2.31E-01 1.46E-01 9.28E-02 2.89E-01
42 singlet -84.813306 5.83 47035 212.610 6.87E-03 -1.59E-01 -8.84E-02 -1.22E-01 2.19E-01
43 singlet -84.813069 5.84 47087 212.374 3.32E-03 1.10E-01 -9.21E-02 -5.10E-02 1.52E-01
44 singlet -84.812689 5.85 47171 211.998 5.82E-03 4.20E-02 -1.64E-01 1.09E-01 2.01E-01
45 singlet -84.811884 5.87 47347 211.208 1.99E-02 -7.97E-02 2.91E-02 3.62E-01 3.72E-01
46 singlet -84.811240 5.89 47489 210.579 2.02E-03 -6.83E-02 -1.05E-02 9.63E-02 1.18E-01
47 singlet -84.810400 5.91 47673 209.765 1.59E-03 6.80E-02 6.58E-02 -4.51E-02 1.04E-01
48 singlet -84.809493 5.94 47872 208.893 1.41E-01 -3.72E-01 7.92E-01 -4.50E-01 9.85E-01
49 singlet -84.808582 5.96 48072 208.024 7.29E-02 -6.23E-01 1.49E-01 -2.96E-01 7.06E-01
50 singlet -84.807608 5.99 48286 207.103 8.65E-03 -2.11E-01 -1.06E-01 -5.32E-02 2.42E-01
51 singlet -84.807072 6.00 48403 206.599 1.28E-02 -5.84E-02 2.86E-01 4.24E-02 2.95E-01
52 singlet -84.805669 6.04 48711 205.293 1.12E-02 -2.15E-01 1.64E-01 -5.00E-02 2.75E-01
53 singlet -84.805261 6.05 48801 204.917 1.93E-02 3.91E-02 -2.66E-01 2.41E-01 3.61E-01
54 singlet -84.804281 6.08 49016 204.018 3.21E-02 -1.98E-01 -3.54E-03 4.20E-01 4.64E-01
55 singlet -84.803719 6.09 49139 203.505 1.94E-02 -1.57E-01 2.20E-02 -3.24E-01 3.61E-01
56 singlet -84.803491 6.10 49189 203.299 1.70E-02 1.52E-01 -2.98E-01 3.91E-02 3.37E-01
57 singlet -84.802513 6.13 49404 202.415 1.15E-03 -4.68E-02 4.49E-02 -5.92E-02 8.78E-02
58 singlet -84.802271 6.13 49457 202.197 1.53E-02 3.87E-02 3.12E-01 -5.42E-02 3.19E-01
59 singlet -84.800872 6.17 49764 200.950 2.09E-02 1.84E-01 2.68E-01 1.80E-01 3.72E-01
60 singlet -84.800495 6.18 49847 200.617 1.02E-03 4.80E-02 -5.13E-02 -4.31E-02 8.24E-02
61 singlet -84.800363 6.18 49876 200.500 1.01E-02 -1.48E-01 -1.61E-01 -1.37E-01 2.58E-01
62 singlet -84.800247 6.19 49901 200.398 1.40E-02 -5.11E-02 -2.57E-01 -1.54E-01 3.04E-01
63 singlet -84.799739 6.20 50013 199.951 1.22E-02 8.90E-02 1.74E-01 2.05E-01 2.83E-01
64 singlet -84.799589 6.20 50046 199.820 1.90E-02 -9.40E-03 -1.98E-01 2.92E-01 3.53E-01
65 singlet -84.799409 6.21 50085 199.662 7.21E-03 -2.09E-01 2.24E-02 -5.33E-02 2.17E-01
66 singlet -84.798844 6.23 50209 199.169 2.23E-02 2.53E-01 -2.61E-01 -1.20E-01 3.83E-01
67 singlet -84.798430 6.24 50300 198.809 1.31E-03 -1.34E-02 1.36E-02 9.08E-02 9.28E-02
68 singlet -84.798183 6.24 50354 198.595 1.87E-02 2.08E-02 -3.32E-01 -1.07E-01 3.49E-01
69 singlet -84.797979 6.25 50399 198.418 3.08E-03 1.04E-01 -3.30E-02 -8.94E-02 1.41E-01
70 singlet -84.797008 6.28 50612 197.583 4.77E-03 1.71E-01 -3.05E-02 2.64E-02 1.76E-01
71 singlet -84.796474 6.29 50729 197.127 5.42E-03 -8.48E-02 1.65E-02 -1.66E-01 1.87E-01
72 singlet -84.795907 6.30 50854 196.644 1.59E-02 2.68E-01 -1.19E-01 1.30E-01 3.21E-01
73 singlet -84.795516 6.32 50940 196.313 6.38E-03 -6.68E-02 -1.14E-01 -1.53E-01 2.03E-01
74 singlet -84.795235 6.32 51001 196.075 4.08E-03 4.82E-02 -7.23E-03 1.54E-01 1.62E-01
75 singlet -84.794846 6.33 51087 195.748 6.87E-03 8.30E-02 -1.54E-01 1.16E-01 2.10E-01
76 singlet -84.793811 6.36 51314 194.882 2.77E-03 7.80E-02 1.07E-01 -1.23E-02 1.33E-01
77 singlet -84.793475 6.37 51388 194.601 1.09E-03 -5.01E-02 -5.64E-03 -6.70E-02 8.39E-02
78 singlet -84.792598 6.40 51580 193.876 1.85E-02 1.88E-01 -1.84E-01 -2.21E-01 3.44E-01
79 singlet -84.792369 6.40 51630 193.687 9.79E-03 -5.28E-02 2.12E-01 1.20E-01 2.49E-01
80 singlet -84.791006 6.44 51929 192.571 6.33E-03 -1.47E-01 1.14E-01 -7.20E-02 2.00E-01
81 singlet -84.790610 6.45 52016 192.249 9.46E-03 -1.46E-01 1.77E-01 8.28E-02 2.44E-01
82 singlet -84.790212 6.46 52104 191.927 1.40E-03 6.94E-02 3.50E-02 5.34E-02 9.43E-02
83 singlet -84.789424 6.48 52277 191.292 6.74E-02 2.38E-01 -5.96E-01 1.08E-01 6.51E-01
84 singlet -84.789079 6.49 52352 191.015 3.67E-03 9.63E-02 -9.82E-02 -6.45E-02 1.51E-01
85 singlet -84.788137 6.52 52559 190.264 4.18E-02 -2.10E-01 4.66E-01 1.57E-02 5.11E-01
86 singlet -84.787810 6.53 52631 190.005 2.69E-01 7.96E-02 -1.24 -3.53E-01 1.29
87 singlet -84.787671 6.53 52661 189.895 1.81E-02 -2.52E-02 1.92E-02 3.35E-01 3.37E-01
88 singlet -84.785980 6.58 53032 188.566 2.68E-02 1.84E-01 -2.96E-01 -2.11E-01 4.08E-01
89 singlet -84.785040 6.60 53239 187.835 8.04E-02 2.33E-01 2.91E-01 5.97E-01 7.05E-01
90 singlet -84.784371 6.62 53386 187.318 9.48E-02 -5.87E-01 -3.00E-01 -3.87E-01 7.64E-01
91 singlet -84.784215 6.62 53420 187.198 1.64E-01 6.93E-01 -7.29E-01 -5.80E-02 1.00
92 singlet -84.783899 6.63 53489 186.956 1.48E-02 2.71E-01 -1.25E-01 4.27E-02 3.02E-01
93 singlet -84.783704 6.64 53532 186.806 5.11E-02 -3.71E-01 -1.79E-01 3.80E-01 5.60E-01
94 singlet -84.782996 6.66 53687 186.265 2.01E-01 -1.02 3.91E-01 1.46E-01 1.11
95 singlet -84.781957 6.68 53915 185.478 6.10E-03 -1.76E-01 -2.97E-02 7.21E-02 1.93E-01
96 singlet -84.781501 6.70 54015 185.134 3.75E-02 -2.97E-01 3.56E-01 -1.12E-01 4.78E-01
97 singlet -84.781129 6.71 54097 184.855 5.46E-01 -1.51E-01 -1.54 9.61E-01 1.82
98 singlet -84.780633 6.72 54206 184.483 3.50E-02 -4.25E-02 3.82E-01 -2.55E-01 4.61E-01
99 singlet -84.779963 6.74 54353 183.984 6.93E-04 4.13E-02 -2.14E-02 -4.49E-02 6.48E-02
100 singlet -84.779724 6.75 54405 183.807 7.09E-02 -1.27E-01 -2.08E-01 6.07E-01 6.55E-01
101 singlet -84.779443 6.75 54467 183.598 2.58E-02 3.77E-01 1.03E-01 -5.68E-02 3.95E-01
102 singlet -84.779138 6.76 54534 183.373 1.29E-02 1.01E-01 1.58E-01 2.06E-01 2.79E-01
103 singlet -84.778743 6.77 54621 183.082 4.99E-03 4.05E-02 1.63E-01 4.23E-02 1.73E-01
104 singlet -84.778567 6.78 54660 182.953 1.91E-02 2.26E-01 2.34E-01 -9.34E-02 3.39E-01
105 singlet -84.778258 6.79 54727 182.726 1.64E-02 1.57E-01 2.04E-01 -1.80E-01 3.14E-01
106 singlet -84.777978 6.79 54789 182.521 2.29E-02 -2.36E-02 -2.45E-01 2.78E-01 3.71E-01
107 singlet -84.777912 6.79 54803 182.473 2.12E-02 1.10E-01 -2.56E-01 2.23E-01 3.57E-01
108 singlet -84.777571 6.80 54878 182.224 6.09E-02 9.92E-02 2.84E-01 -5.24E-01 6.04E-01
109 singlet -84.777384 6.81 54919 182.088 6.03E-02 2.86E-02 4.36E-01 -4.12E-01 6.01E-01
110 singlet -84.777277 6.81 54943 182.010 1.22E-02 2.76E-02 -1.33E-02 -2.69E-01 2.71E-01
111 singlet -84.776549 6.83 55102 181.482 3.13E-03 -7.63E-02 -6.47E-03 1.13E-01 1.36E-01
112 singlet -84.776246 6.84 55169 181.263 1.30E-02 -2.60E-02 -2.42E-01 1.36E-01 2.78E-01
113 singlet -84.776097 6.84 55202 181.156 3.03E-03 1.29E-01 -1.46E-02 -3.53E-02 1.34E-01
114 singlet -84.775410 6.86 55352 180.663 1.09E-02 6.02E-02 5.10E-04 2.47E-01 2.55E-01
115 singlet -84.774488 6.89 55555 180.005 1.41E-01 3.97E-01 7.94E-01 -2.22E-01 9.15E-01
116 singlet -84.774259 6.89 55605 179.842 3.15E-02 -2.39E-01 -2.54E-01 -2.54E-01 4.32E-01
117 singlet -84.774063 6.90 55648 179.703 5.91E-03 7.04E-03 2.65E-02 -1.85E-01 1.87E-01
118 singlet -84.773559 6.91 55759 179.346 1.38E-01 -7.68E-01 2.70E-01 -3.90E-01 9.03E-01
119 singlet -84.773119 6.93 55855 179.036 4.21E-02 -3.60E-01 -3.42E-01 -3.86E-02 4.98E-01
120 singlet -84.773003 6.93 55881 178.955 9.49E-03 2.15E-03 -1.80E-01 1.52E-01 2.36E-01
121 singlet -84.772262 6.95 56043 178.436 1.55E-02 -6.86E-02 -2.18E-01 -1.96E-01 3.01E-01
122 singlet -84.771912 6.96 56120 178.191 1.38E-02 2.23E-01 1.24E-01 -1.24E-01 2.84E-01
123 singlet -84.771665 6.96 56174 178.019 2.39E-02 4.95E-02 -3.31E-01 1.67E-01 3.74E-01
124 singlet -84.771627 6.97 56183 177.993 9.69E-04 -7.36E-03 -7.42E-02 1.05E-02 7.53E-02
125 singlet -84.771084 6.98 56302 177.616 8.71E-03 1.85E-01 -1.28E-01 -9.41E-03 2.25E-01
126 singlet -84.770159 7.01 56505 176.978 4.57E-02 -3.54E-01 -1.34E-02 -3.74E-01 5.16E-01
127 singlet -84.769884 7.01 56565 176.789 8.06E-03 1.53E-01 1.45E-01 -4.67E-02 2.16E-01
128 singlet -84.769630 7.02 56621 176.615 4.34E-03 -8.75E-02 -9.59E-02 -9.16E-02 1.58E-01
129 singlet -84.769058 7.04 56747 176.224 9.06E-02 -7.10E-02 6.82E-01 -2.36E-01 7.25E-01
130 singlet -84.768725 7.04 56819 175.998 1.09E-02 2.47E-01 -2.67E-02 -4.27E-02 2.52E-01
131 singlet -84.768447 7.05 56881 175.809 5.81E-02 2.29E-01 -7.48E-02 5.27E-01 5.80E-01
132 singlet -84.768369 7.05 56898 175.756 4.07E-02 3.53E-01 8.44E-02 3.21E-01 4.85E-01
133 singlet -84.767938 7.07 56992 175.464 1.86E-02 2.30E-01 2.23E-01 7.07E-02 3.28E-01
134 singlet -84.767473 7.08 57094 175.151 1.09E-01 -4.46E-01 8.48E-02 -6.50E-01 7.93E-01
135 singlet -84.766469 7.11 57315 174.477 2.76E-02 -1.91E-01 3.42E-01 -6.95E-02 3.98E-01
136 singlet -84.766089 7.12 57398 174.224 5.75E-02 -2.77E-01 -4.82E-01 -1.40E-01 5.74E-01
137 singlet -84.765637 7.13 57497 173.923 1.17E-01 6.20E-01 -5.34E-01 -3.19E-02 8.19E-01
138 singlet -84.765576 7.13 57511 173.882 9.12E-02 -1.97E-01 6.95E-01 -8.80E-04 7.22E-01
139 singlet -84.765225 7.14 57588 173.650 5.61E-02 -2.84E-01 -3.93E-01 -2.91E-01 5.66E-01
140 singlet -84.764883 7.15 57663 173.424 5.52E-02 -4.92E-01 2.15E-01 1.61E-01 5.61E-01
141 singlet -84.764800 7.15 57681 173.369 9.68E-03 -9.80E-02 1.26E-01 1.71E-01 2.35E-01
142 singlet -84.764586 7.16 57728 173.228 8.65E-02 4.16E-01 -4.59E-01 3.30E-01 7.02E-01
143 singlet -84.764342 7.16 57781 173.068 2.19E-04 2.30E-02 -3.31E-03 2.65E-02 3.53E-02
144 singlet -84.763932 7.18 57871 172.799 1.67E-02 1.16E-01 1.70E-01 2.30E-01 3.08E-01
145 singlet -84.763526 7.19 57961 172.533 5.64E-02 -4.95E-01 2.62E-01 -7.93E-02 5.66E-01
146 singlet -84.763310 7.19 58008 172.392 3.97E-02 -2.63E-01 3.57E-01 -1.69E-01 4.75E-01
147 singlet -84.762938 7.20 58090 172.150 2.59E-02 3.42E-01 1.71E-01 -2.33E-02 3.83E-01
148 singlet -84.762514 7.21 58183 171.874 9.39E-03 5.16E-02 2.19E-01 5.01E-02 2.30E-01
149 singlet -84.762357 7.22 58217 171.772 1.88E-02 1.96E-01 -2.61E-01 1.66E-02 3.26E-01
150 singlet -84.762013 7.23 58293 171.550 6.08E-03 1.51E-01 7.36E-02 7.73E-02 1.85E-01
151 singlet -84.761703 7.24 58361 171.350 1.03E-02 1.87E-01 -4.92E-02 1.44E-01 2.41E-01
152 singlet -84.761482 7.24 58409 171.208 8.53E-03 -1.25E-01 -1.76E-01 -3.63E-02 2.19E-01
153 singlet -84.761258 7.25 58458 171.063 1.00E-02 6.11E-03 2.07E-01 -1.15E-01 2.37E-01
154 singlet -84.760776 7.26 58564 170.755 1.09E-02 1.62E-01 5.15E-02 -1.79E-01 2.47E-01
155 singlet -84.760506 7.27 58623 170.582 1.43E-02 -6.25E-02 1.03E-01 2.57E-01 2.84E-01
156 singlet -84.760157 7.28 58700 170.360 7.89E-03 2.01E-01 -5.18E-02 -3.13E-02 2.10E-01
157 singlet -84.759935 7.28 58749 170.218 9.04E-03 -9.96E-02 -4.16E-02 1.97E-01 2.25E-01
158 singlet -84.759791 7.29 58780 170.127 9.10E-03 -1.75E-03 1.27E-01 -1.86E-01 2.25E-01
159 singlet -84.758966 7.31 58961 169.604 5.38E-02 -3.73E-01 1.29E-01 -3.79E-01 5.48E-01
160 singlet -84.758879 7.31 58981 169.549 1.37E-02 -2.37E-01 1.40E-01 2.26E-02 2.77E-01
161 singlet -84.758603 7.32 59041 169.375 6.04E-03 -1.50E-01 -2.62E-02 1.02E-01 1.83E-01
162 singlet -84.758553 7.32 59052 169.344 3.73E-03 -1.47E-02 1.43E-02 -1.42E-01 1.44E-01
163 singlet -84.758192 7.33 59131 169.117 3.55E-03 3.47E-02 2.93E-02 -1.33E-01 1.40E-01
164 singlet -84.758076 7.33 59157 169.044 9.14E-03 -1.61E-01 9.08E-02 -1.28E-01 2.25E-01
165 singlet -84.757777 7.34 59222 168.857 1.56E-02 2.79E-01 -1.78E-02 -9.40E-02 2.94E-01
166 singlet -84.757622 7.35 59256 168.760 5.24E-03 8.44E-02 -1.37E-01 5.63E-02 1.70E-01
167 singlet -84.757154 7.36 59359 168.468 1.28E-02 2.47E-01 -1.34E-02 9.98E-02 2.66E-01
168 singlet -84.756840 7.37 59428 168.272 3.46E-03 -1.64E-02 -2.00E-02 1.36E-01 1.38E-01
169 singlet -84.756346 7.38 59536 167.966 4.77E-03 6.78E-02 4.46E-02 -1.40E-01 1.62E-01
170 singlet -84.756138 7.39 59582 167.838 1.17E-02 2.02E-01 1.42E-01 -5.52E-02 2.54E-01
171 singlet -84.756080 7.39 59595 167.802 5.51E-03 -1.78E-03 -1.69E-01 -4.00E-02 1.74E-01
172 singlet -84.755562 7.40 59709 167.482 7.60E-03 1.74E-01 -2.49E-02 -1.04E-01 2.04E-01
173 singlet -84.755006 7.42 59831 167.140 2.55E-02 -7.72E-03 -3.46E-01 1.43E-01 3.74E-01
174 singlet -84.754647 7.43 59909 166.921 1.73E-03 -3.38E-02 8.76E-02 -2.69E-02 9.77E-02
175 singlet -84.754390 7.43 59966 166.764 9.47E-03 9.37E-02 -1.81E-02 2.07E-01 2.28E-01
176 singlet -84.754083 7.44 60033 166.577 4.44E-03 -4.14E-02 -1.08E-01 1.04E-01 1.56E-01
177 singlet -84.753527 7.46 60155 166.239 2.26E-03 -7.28E-03 3.47E-02 -1.05E-01 1.11E-01
178 singlet -84.753307 7.46 60203 166.105 9.44E-04 1.93E-02 -6.91E-02 3.37E-03 7.19E-02
179 singlet -84.753090 7.47 60251 165.974 1.53E-02 -2.05E-01 1.32E-01 -1.54E-01 2.89E-01
180 singlet -84.752463 7.49 60389 165.596 1.00E-02 -9.00E-02 1.46E-01 -1.58E-01 2.33E-01
181 singlet -84.752364 7.49 60410 165.537 1.08E-02 -2.58E-02 -2.32E-01 6.53E-02 2.42E-01
182 singlet -84.752004 7.50 60489 165.320 7.65E-03 1.46E-01 -1.42E-01 -6.28E-03 2.04E-01
183 singlet -84.751794 7.51 60536 165.194 7.26E-03 1.93E-01 -7.25E-03 4.64E-02 1.98E-01
184 singlet -84.751501 7.51 60600 165.019 1.02E-03 1.45E-02 -1.15E-02 7.23E-02 7.46E-02
185 singlet -84.751299 7.52 60644 164.898 9.74E-03 1.35E-01 9.59E-02 1.59E-01 2.29E-01
186 singlet -84.750625 7.54 60792 164.497 1.99E-02 7.61E-02 2.90E-01 -1.32E-01 3.28E-01
187 singlet -84.750418 7.54 60838 164.374 2.11E-02 -2.55E-01 1.92E-01 -1.11E-01 3.38E-01
188 singlet -84.750064 7.55 60915 164.165 9.15E-03 -1.80E-01 -7.92E-02 1.02E-01 2.22E-01
189 singlet -84.749898 7.56 60952 164.066 1.37E-02 -2.71E-01 1.64E-02 -2.11E-02 2.72E-01
190 singlet -84.749780 7.56 60977 163.997 1.25E-02 -1.93E-01 1.20E-01 1.25E-01 2.60E-01
191 singlet -84.749394 7.57 61062 163.769 8.91E-03 -1.66E-01 -1.41E-01 -1.19E-02 2.19E-01
192 singlet -84.749285 7.57 61086 163.705 1.55E-03 5.28E-02 -7.48E-02 -1.00E-04 9.16E-02
193 singlet -84.749117 7.58 61123 163.606 1.16E-02 1.60E-01 -1.82E-01 6.33E-02 2.50E-01
194 singlet -84.748800 7.59 61192 163.421 1.16E-03 5.57E-03 3.13E-02 -7.23E-02 7.89E-02
195 singlet -84.748507 7.59 61257 163.248 2.13E-03 -5.99E-02 -5.23E-02 -7.15E-02 1.07E-01
196 singlet -84.748393 7.60 61282 163.182 6.95E-03 -1.71E-01 2.88E-02 -8.44E-02 1.93E-01
197 singlet -84.747967 7.61 61375 162.934 1.25E-02 -1.41E-01 2.09E-01 -5.75E-02 2.59E-01
198 singlet -84.747658 7.62 61443 162.754 1.72E-03 -3.77E-02 -8.54E-02 2.24E-02 9.60E-02
199 singlet -84.746454 7.65 61707 162.057 5.50E-03 -5.99E-02 1.39E-01 -7.93E-02 1.71E-01
200 singlet -84.746077 7.66 61790 161.840 1.56E-03 -7.19E-02 3.85E-02 -4.07E-02 9.12E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6869 105a -1.0806 45
101a -6.6869 106a -0.8833 31.13
101a -6.6869 107a -0.5752 1.14
101a -6.6869 108a -0.5228 1.09
102a -6.6611 105a -1.0806 9.18
102a -6.6611 106a -0.8833 4.28
104a -6.0397 105a -1.0806 5.34

2 singlet∆E (eV): 4.13Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6869 105a -1.0806 8.35
101a -6.6869 106a -0.8833 4.66
102a -6.6611 105a -1.0806 46.27
102a -6.6611 106a -0.8833 30.63
102a -6.6611 107a -0.5752 3.05
103a -6.5420 105a -1.0806 1.07
104a -6.0397 105a -1.0806 1.43

3 singlet∆E (eV): 4.20Osc. strength : 4.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6869 105a -1.0806 3.93
102a -6.6611 106a -0.8833 1.04
104a -6.0397 105a -1.0806 90.05

4 singlet∆E (eV): 4.47Osc. strength : 9.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.0397 106a -0.8833 86.63
104a -6.0397 107a -0.5752 6.75
104a -6.0397 108a -0.5228 1.66

5 singlet∆E (eV): 4.64Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.0397 106a -0.8833 7.71
104a -6.0397 107a -0.5752 84.66

6 singlet∆E (eV): 4.72Osc. strength : 7.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 107a -0.5752 1.34
103a -6.5420 106a -0.8833 1.53
104a -6.0397 106a -0.8833 1.12
104a -6.0397 108a -0.5228 88.88

7 singlet∆E (eV): 4.82Osc. strength : 2.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 105a -1.0806 1.03
102a -6.6611 105a -1.0806 1.58
103a -6.5420 105a -1.0806 89.22

8 singlet∆E (eV): 4.83Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5420 106a -0.8833 3.56
104a -6.0397 109a -0.4076 85.8
104a -6.0397 110a -0.3134 4.02

9 singlet∆E (eV): 4.92Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5420 106a -0.8833 9.45
103a -6.5420 107a -0.5752 1.33
104a -6.0397 109a -0.4076 6.56
104a -6.0397 110a -0.3134 78.05

10 singlet∆E (eV): 4.93Osc. strength : 1.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5420 106a -0.8833 68.76
103a -6.5420 107a -0.5752 5.47
104a -6.0397 108a -0.5228 1.08
104a -6.0397 110a -0.3134 13.03

11 singlet∆E (eV): 5.07Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 107a -0.5752 1.67
100a -6.9641 107a -0.5752 1.3
101a -6.6869 107a -0.5752 2.49
101a -6.6869 108a -0.5228 2.01
102a -6.6611 106a -0.8833 1.94
102a -6.6611 107a -0.5752 16.41
102a -6.6611 108a -0.5228 3.8
102a -6.6611 109a -0.4076 2.42
103a -6.5420 106a -0.8833 3.11
103a -6.5420 107a -0.5752 49.11

12 singlet∆E (eV): 5.09Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1318 108a -0.5228 1.29
101a -6.6869 106a -0.8833 1.29
101a -6.6869 107a -0.5752 6.18
101a -6.6869 108a -0.5228 2.14
102a -6.6611 107a -0.5752 2.47
102a -6.6611 108a -0.5228 1.43
103a -6.5420 106a -0.8833 2.73
103a -6.5420 107a -0.5752 14.49
103a -6.5420 108a -0.5228 46.22
103a -6.5420 109a -0.4076 9.53

13 singlet∆E (eV): 5.11Osc. strength : 9.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5420 112a 0.0803 3.24
104a -6.0397 111a -0.1358 90.08

14 singlet∆E (eV): 5.13Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1318 107a -0.5752 2.4
100a -6.9641 105a -1.0806 10.33
100a -6.9641 106a -0.8833 1.91
101a -6.6869 108a -0.5228 3.37
101a -6.6869 109a -0.4076 1.23
102a -6.6611 106a -0.8833 1.46
102a -6.6611 107a -0.5752 34.12
102a -6.6611 108a -0.5228 5.95
102a -6.6611 109a -0.4076 2.74
103a -6.5420 107a -0.5752 12.84

15 singlet∆E (eV): 5.15Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 108a -0.5228 1.32
97a -7.3642 109a -0.4076 1.61
99a -7.1318 105a -1.0806 1.3
100a -6.9641 105a -1.0806 54.27
100a -6.9641 106a -0.8833 5.17
100a -6.9641 110a -0.3134 2.36
102a -6.6611 105a -1.0806 5.35
102a -6.6611 106a -0.8833 4.35
102a -6.6611 107a -0.5752 5.49
102a -6.6611 109a -0.4076 1.34

16 singlet∆E (eV): 5.18Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6869 105a -1.0806 2.57
101a -6.6869 106a -0.8833 11.54
101a -6.6869 107a -0.5752 24.44
101a -6.6869 108a -0.5228 22.67
101a -6.6869 109a -0.4076 5.53
101a -6.6869 110a -0.3134 1.47
102a -6.6611 106a -0.8833 2.27
102a -6.6611 107a -0.5752 1.49
102a -6.6611 108a -0.5228 10.14
102a -6.6611 109a -0.4076 2.78

17 singlet∆E (eV): 5.24Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 109a -0.4076 1.53
100a -6.9641 105a -1.0806 1.19
100a -6.9641 106a -0.8833 7.35
100a -6.9641 107a -0.5752 1.28
100a -6.9641 110a -0.3134 2.45
101a -6.6869 105a -1.0806 4.01
101a -6.6869 106a -0.8833 8.03
102a -6.6611 105a -1.0806 25.7
102a -6.6611 106a -0.8833 38.18
102a -6.6611 107a -0.5752 1.89

18 singlet∆E (eV): 5.27Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1318 105a -1.0806 1.92
101a -6.6869 105a -1.0806 31.99
101a -6.6869 106a -0.8833 36.66
101a -6.6869 107a -0.5752 3.79
101a -6.6869 108a -0.5228 7.58
101a -6.6869 109a -0.4076 1.4
102a -6.6611 105a -1.0806 4.76
102a -6.6611 106a -0.8833 6.1
102a -6.6611 108a -0.5228 1.6

19 singlet∆E (eV): 5.30Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 108a -0.5228 4.23
97a -7.3642 109a -0.4076 4.7
97a -7.3642 110a -0.3134 1.03
98a -7.2670 105a -1.0806 1.06
98a -7.2670 106a -0.8833 3.93
98a -7.2670 109a -0.4076 1.11
98a -7.2670 110a -0.3134 1.68
99a -7.1318 105a -1.0806 3.75
99a -7.1318 108a -0.5228 1.9
99a -7.1318 109a -0.4076 1.71

20 singlet∆E (eV): 5.32Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9641 105a -1.0806 1.87
100a -6.9641 106a -0.8833 1.06
100a -6.9641 110a -0.3134 1.59
103a -6.5420 108a -0.5228 1.18
103a -6.5420 109a -0.4076 9.6
103a -6.5420 110a -0.3134 3.99
103a -6.5420 111a -0.1358 12.99
104a -6.0397 112a 0.0803 58.36

21 singlet∆E (eV): 5.34Osc. strength : 1.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 106a -0.8833 1.24
98a -7.2670 106a -0.8833 3.08
99a -7.1318 105a -1.0806 41.23
99a -7.1318 106a -0.8833 1.73
101a -6.6869 106a -0.8833 1.08
103a -6.5420 108a -0.5228 5.87
103a -6.5420 109a -0.4076 28.18
103a -6.5420 111a -0.1358 1.97
104a -6.0397 112a 0.0803 6.58

22 singlet∆E (eV): 5.36Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 106a -0.8833 1.01
98a -7.2670 106a -0.8833 1.48
98a -7.2670 108a -0.5228 1.19
98a -7.2670 109a -0.4076 2.42
99a -7.1318 105a -1.0806 31.72
99a -7.1318 106a -0.8833 1.11
100a -6.9641 107a -0.5752 2.06
100a -6.9641 110a -0.3134 1.04
102a -6.6611 109a -0.4076 1.31
103a -6.5420 108a -0.5228 8.84

23 singlet∆E (eV): 5.42Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 106a -0.8833 1.46
98a -7.2670 105a -1.0806 13
98a -7.2670 106a -0.8833 3.09
98a -7.2670 110a -0.3134 1.01
100a -6.9641 105a -1.0806 3.95
100a -6.9641 106a -0.8833 50.87
100a -6.9641 110a -0.3134 3
103a -6.5420 110a -0.3134 11.35
103a -6.5420 111a -0.1358 1.2

24 singlet∆E (eV): 5.45Osc. strength : 7.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 105a -1.0806 1.8
98a -7.2670 105a -1.0806 34.11
98a -7.2670 110a -0.3134 1.29
99a -7.1318 105a -1.0806 2.94
99a -7.1318 106a -0.8833 19.88
100a -6.9641 107a -0.5752 6.14
100a -6.9641 109a -0.4076 1.09
103a -6.5420 110a -0.3134 20.35

25 singlet∆E (eV): 5.49Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 107a -0.5752 3.83
95a -8.2241 108a -0.5228 1.22
97a -7.3642 105a -1.0806 4.47
97a -7.3642 107a -0.5752 1.49
98a -7.2670 105a -1.0806 6.25
99a -7.1318 106a -0.8833 7.12
99a -7.1318 107a -0.5752 5.18
99a -7.1318 109a -0.4076 1.05
100a -6.9641 106a -0.8833 8.27
100a -6.9641 107a -0.5752 28.24

26 singlet∆E (eV): 5.49Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 107a -0.5752 1.3
97a -7.3642 109a -0.4076 1.02
97a -7.3642 110a -0.3134 1.16
98a -7.2670 105a -1.0806 1.38
99a -7.1318 106a -0.8833 2.84
99a -7.1318 109a -0.4076 2.33
100a -6.9641 106a -0.8833 6.62
100a -6.9641 107a -0.5752 5.87
100a -6.9641 109a -0.4076 4.85
100a -6.9641 110a -0.3134 12.92

27 singlet∆E (eV): 5.56Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 105a -1.0806 2.33
98a -7.2670 105a -1.0806 1.64
100a -6.9641 106a -0.8833 1.83
100a -6.9641 107a -0.5752 2.07
100a -6.9641 108a -0.5228 1.67
101a -6.6869 107a -0.5752 3.47
101a -6.6869 108a -0.5228 5.01
101a -6.6869 111a -0.1358 1.32
101a -6.6869 112a 0.0803 2.62
102a -6.6611 107a -0.5752 6.43

28 singlet∆E (eV): 5.58Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 105a -1.0806 47.55
98a -7.2670 105a -1.0806 19.94
98a -7.2670 106a -0.8833 1.28
99a -7.1318 105a -1.0806 1.41
99a -7.1318 106a -0.8833 12.03
100a -6.9641 105a -1.0806 1.39
100a -6.9641 106a -0.8833 2.51
102a -6.6611 107a -0.5752 1.07
102a -6.6611 108a -0.5228 2.26

29 singlet∆E (eV): 5.60Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9641 108a -0.5228 1.13
101a -6.6869 108a -0.5228 4.51
101a -6.6869 110a -0.3134 5.35
101a -6.6869 111a -0.1358 26.91
101a -6.6869 112a 0.0803 21.48
101a -6.6869 113a 0.2282 5.78
102a -6.6611 107a -0.5752 2.3
102a -6.6611 110a -0.3134 2.07
102a -6.6611 111a -0.1358 10.91
103a -6.5420 111a -0.1358 4.47

30 singlet∆E (eV): 5.61Osc. strength : 5.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.9641 106a -0.8833 1.16
100a -6.9641 107a -0.5752 6.35
100a -6.9641 108a -0.5228 5.58
101a -6.6869 107a -0.5752 10.66
101a -6.6869 110a -0.3134 2.02
101a -6.6869 111a -0.1358 10.49
102a -6.6611 107a -0.5752 2.17
102a -6.6611 108a -0.5228 10.53
102a -6.6611 109a -0.4076 9.12
102a -6.6611 110a -0.3134 1.89

31 singlet∆E (eV): 5.63Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 105a -1.0806 2.23
101a -6.6869 107a -0.5752 4.44
101a -6.6869 108a -0.5228 3.17
101a -6.6869 111a -0.1358 1.66
103a -6.5420 111a -0.1358 4.36
104a -6.0397 112a 0.0803 4.08
104a -6.0397 113a 0.2282 39.21
104a -6.0397 114a 0.3427 29.68

32 singlet∆E (eV): 5.63Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6869 107a -0.5752 34.49
101a -6.6869 108a -0.5228 28.42
101a -6.6869 109a -0.4076 2.75
101a -6.6869 111a -0.1358 3.54
102a -6.6611 107a -0.5752 8.83
102a -6.6611 112a 0.0803 1.35
103a -6.5420 111a -0.1358 1.32
104a -6.0397 113a 0.2282 5.6
104a -6.0397 114a 0.3427 4.56

33 singlet∆E (eV): 5.65Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 105a -1.0806 30.79
98a -7.2670 105a -1.0806 7.55
99a -7.1318 106a -0.8833 41.24
99a -7.1318 107a -0.5752 3.45
100a -6.9641 106a -0.8833 1.07
100a -6.9641 107a -0.5752 1.2
101a -6.6869 108a -0.5228 1.03
103a -6.5420 105a -1.0806 1.2
104a -6.0397 114a 0.3427 3.26

34 singlet∆E (eV): 5.69Osc. strength : 9.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 105a -1.0806 1.29
98a -7.2670 106a -0.8833 6.9
99a -7.1318 105a -1.0806 1.11
99a -7.1318 106a -0.8833 1.17
99a -7.1318 111a -0.1358 2.24
103a -6.5420 112a 0.0803 5.37
104a -6.0397 111a -0.1358 1.47
104a -6.0397 113a 0.2282 28.07
104a -6.0397 114a 0.3427 39.67
104a -6.0397 116a 0.6459 1.4

35 singlet∆E (eV): 5.71Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1253 105a -1.0806 1.12
96a -8.1253 107a -0.5752 1.8
96a -8.1253 108a -0.5228 2.11
98a -7.2670 106a -0.8833 8.68
100a -6.9641 107a -0.5752 8.3
100a -6.9641 108a -0.5228 28.15
100a -6.9641 109a -0.4076 4.31
102a -6.6611 107a -0.5752 1.87
102a -6.6611 108a -0.5228 20.1
102a -6.6611 109a -0.4076 3.86

36 singlet∆E (eV): 5.73Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 105a -1.0806 3.68
98a -7.2670 106a -0.8833 47.49
99a -7.1318 105a -1.0806 4.31
99a -7.1318 108a -0.5228 2.02
100a -6.9641 107a -0.5752 3.2
100a -6.9641 108a -0.5228 3.26
100a -6.9641 109a -0.4076 1.05
100a -6.9641 110a -0.3134 1.87
102a -6.6611 108a -0.5228 2.71
102a -6.6611 111a -0.1358 2.35

37 singlet∆E (eV): 5.74Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 106a -0.8833 3.71
99a -7.1318 106a -0.8833 1.12
99a -7.1318 107a -0.5752 3.83
100a -6.9641 108a -0.5228 6.19
101a -6.6869 111a -0.1358 1.05
102a -6.6611 107a -0.5752 2.65
102a -6.6611 108a -0.5228 1.04
102a -6.6611 109a -0.4076 31.16
103a -6.5420 111a -0.1358 24.69
104a -6.0397 112a 0.0803 5.29

38 singlet∆E (eV): 5.75Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 106a -0.8833 5.66
100a -6.9641 107a -0.5752 1.47
100a -6.9641 108a -0.5228 5.48
100a -6.9641 109a -0.4076 1.15
102a -6.6611 107a -0.5752 1.76
102a -6.6611 108a -0.5228 1.31
102a -6.6611 109a -0.4076 32.46
102a -6.6611 111a -0.1358 4.3
103a -6.5420 111a -0.1358 23.57
104a -6.0397 112a 0.0803 5.85

39 singlet∆E (eV): 5.77Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 106a -0.8833 2.73
99a -7.1318 107a -0.5752 5.03
101a -6.6869 108a -0.5228 12.72
101a -6.6869 109a -0.4076 66.61
102a -6.6611 110a -0.3134 1.65

40 singlet∆E (eV): 5.78Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 107a -0.5752 2.45
96a -8.1253 108a -0.5228 2.89
96a -8.1253 109a -0.4076 1.1
97a -7.3642 105a -1.0806 1.7
97a -7.3642 106a -0.8833 1.09
97a -7.3642 107a -0.5752 6.11
97a -7.3642 108a -0.5228 1.3
98a -7.2670 106a -0.8833 2.79
98a -7.2670 108a -0.5228 1.18
99a -7.1318 107a -0.5752 36.99

41 singlet∆E (eV): 5.80Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 105a -1.0806 1.95
95a -8.2241 106a -0.8833 1.1
96a -8.1253 105a -1.0806 2.83
96a -8.1253 107a -0.5752 1.03
96a -8.1253 108a -0.5228 1.45
97a -7.3642 106a -0.8833 61.79
98a -7.2670 106a -0.8833 1.07
100a -6.9641 106a -0.8833 1.4
100a -6.9641 108a -0.5228 1
100a -6.9641 109a -0.4076 1.08

42 singlet∆E (eV): 5.83Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1253 105a -1.0806 1.8
96a -8.1253 107a -0.5752 2.76
96a -8.1253 108a -0.5228 3.68
96a -8.1253 109a -0.4076 1.06
97a -7.3642 106a -0.8833 12.21
97a -7.3642 107a -0.5752 1.29
97a -7.3642 110a -0.3134 2.1
98a -7.2670 108a -0.5228 2
98a -7.2670 110a -0.3134 1.23
99a -7.1318 107a -0.5752 1.19

43 singlet∆E (eV): 5.84Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 107a -0.5752 1.03
96a -8.1253 107a -0.5752 1.98
96a -8.1253 108a -0.5228 1.36
97a -7.3642 107a -0.5752 2
97a -7.3642 108a -0.5228 1.36
98a -7.2670 107a -0.5752 1.28
99a -7.1318 108a -0.5228 3.64
99a -7.1318 111a -0.1358 3.68
100a -6.9641 107a -0.5752 1.32
100a -6.9641 108a -0.5228 1.79

44 singlet∆E (eV): 5.85Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1253 105a -1.0806 6.83
96a -8.1253 107a -0.5752 11.78
96a -8.1253 108a -0.5228 12.15
96a -8.1253 109a -0.4076 3.26
97a -7.3642 108a -0.5228 2.86
97a -7.3642 109a -0.4076 1.52
99a -7.1318 108a -0.5228 2.4
99a -7.1318 109a -0.4076 1.03
99a -7.1318 111a -0.1358 2.21
100a -6.9641 108a -0.5228 7.4

45 singlet∆E (eV): 5.87Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 107a -0.5752 4.26
96a -8.1253 105a -1.0806 6.93
96a -8.1253 106a -0.8833 1.53
96a -8.1253 108a -0.5228 1.93
97a -7.3642 107a -0.5752 11
98a -7.2670 106a -0.8833 1.74
98a -7.2670 107a -0.5752 2.78
98a -7.2670 108a -0.5228 9.99
98a -7.2670 109a -0.4076 3.98
99a -7.1318 107a -0.5752 7.21

46 singlet∆E (eV): 5.89Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6869 110a -0.3134 78.53
101a -6.6869 111a -0.1358 6.34
101a -6.6869 112a 0.0803 1.13
102a -6.6611 110a -0.3134 3.66

47 singlet∆E (eV): 5.91Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5420 111a -0.1358 2.96
103a -6.5420 114a 0.3427 1.32
103a -6.5420 115a 0.5805 1.19
104a -6.0397 115a 0.5805 74.75
104a -6.0397 116a 0.6459 3.82
104a -6.0397 118a 0.7548 2.25
104a -6.0397 120a 0.9836 2.11
104a -6.0397 121a 1.0213 1.18

48 singlet∆E (eV): 5.94Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 5.53
94a -8.3455 106a -0.8833 3.44
96a -8.1253 105a -1.0806 3.43
96a -8.1253 106a -0.8833 1.44
97a -7.3642 106a -0.8833 2.54
97a -7.3642 107a -0.5752 1.71
98a -7.2670 107a -0.5752 45.88
99a -7.1318 107a -0.5752 2.21
99a -7.1318 108a -0.5228 15.86
99a -7.1318 109a -0.4076 3.24

49 singlet∆E (eV): 5.96Osc. strength : 7.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 109a -0.4076 2.46
97a -7.3642 110a -0.3134 4.62
98a -7.2670 110a -0.3134 3.1
99a -7.1318 109a -0.4076 2.06
99a -7.1318 110a -0.3134 4.13
100a -6.9641 108a -0.5228 6.45
100a -6.9641 109a -0.4076 50.99
100a -6.9641 110a -0.3134 8.49
102a -6.6611 110a -0.3134 3.64

50 singlet∆E (eV): 5.99Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 107a -0.5752 2.53
99a -7.1318 107a -0.5752 2.85
99a -7.1318 108a -0.5228 5.56
103a -6.5420 112a 0.0803 15.41
103a -6.5420 113a 0.2282 6.64
103a -6.5420 114a 0.3427 9.76
104a -6.0397 115a 0.5805 4.6
104a -6.0397 116a 0.6459 32.59
104a -6.0397 117a 0.7486 4.2
104a -6.0397 118a 0.7548 4.07

51 singlet∆E (eV): 6.00Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 105a -1.0806 1.48
95a -8.2241 107a -0.5752 4.16
95a -8.2241 108a -0.5228 1.02
97a -7.3642 107a -0.5752 14.47
97a -7.3642 108a -0.5228 5.25
98a -7.2670 107a -0.5752 21.85
98a -7.2670 108a -0.5228 2.79
99a -7.1318 107a -0.5752 13.21
99a -7.1318 108a -0.5228 13.24
103a -6.5420 107a -0.5752 2.07

52 singlet∆E (eV): 6.04Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1253 105a -1.0806 14.84
96a -8.1253 106a -0.8833 9.2
96a -8.1253 107a -0.5752 1.13
96a -8.1253 108a -0.5228 2.22
96a -8.1253 109a -0.4076 1.13
97a -7.3642 107a -0.5752 1.33
97a -7.3642 108a -0.5228 1.69
98a -7.2670 107a -0.5752 6.52
98a -7.2670 108a -0.5228 42.74
98a -7.2670 109a -0.4076 4.2

53 singlet∆E (eV): 6.05Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 1.17
96a -8.1253 105a -1.0806 21.54
96a -8.1253 106a -0.8833 17.7
96a -8.1253 107a -0.5752 4.92
96a -8.1253 108a -0.5228 7.82
96a -8.1253 109a -0.4076 3.53
98a -7.2670 108a -0.5228 17.24
99a -7.1318 107a -0.5752 2.04
99a -7.1318 108a -0.5228 13.09

54 singlet∆E (eV): 6.08Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 108a -0.5228 1.86
97a -7.3642 111a -0.1358 2.09
98a -7.2670 110a -0.3134 1.48
98a -7.2670 111a -0.1358 5.97
99a -7.1318 110a -0.3134 1.58
99a -7.1318 111a -0.1358 1.44
99a -7.1318 112a 0.0803 4.86
99a -7.1318 113a 0.2282 1.5
100a -6.9641 111a -0.1358 4.83
100a -6.9641 112a 0.0803 2.57

55 singlet∆E (eV): 6.09Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 1.96
94a -8.3455 105a -1.0806 1.16
94a -8.3455 106a -0.8833 1.21
95a -8.2241 107a -0.5752 1
96a -8.1253 105a -1.0806 1.32
96a -8.1253 108a -0.5228 1.77
97a -7.3642 107a -0.5752 19.47
97a -7.3642 108a -0.5228 31.8
97a -7.3642 109a -0.4076 5.03
98a -7.2670 108a -0.5228 1.75

56 singlet∆E (eV): 6.10Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 107a -0.5752 3.44
97a -7.3642 108a -0.5228 7.97
98a -7.2670 111a -0.1358 1.83
99a -7.1318 111a -0.1358 1.79
99a -7.1318 112a 0.0803 1.22
100a -6.9641 110a -0.3134 1.64
100a -6.9641 111a -0.1358 38.84
100a -6.9641 113a 0.2282 6.58
100a -6.9641 114a 0.3427 1.08
102a -6.6611 111a -0.1358 3.68

57 singlet∆E (eV): 6.13Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.5420 112a 0.0803 12.55
103a -6.5420 113a 0.2282 1.01
103a -6.5420 114a 0.3427 1.93
103a -6.5420 119a 0.8927 3.11
104a -6.0397 111a -0.1358 1.42
104a -6.0397 116a 0.6459 4.03
104a -6.0397 117a 0.7486 8.32
104a -6.0397 118a 0.7548 52.35
104a -6.0397 119a 0.8927 1.07
104a -6.0397 121a 1.0213 1.43

58 singlet∆E (eV): 6.13Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 109a -0.4076 5.58
98a -7.2670 107a -0.5752 1.6
98a -7.2670 109a -0.4076 8.68
99a -7.1318 108a -0.5228 3.18
99a -7.1318 109a -0.4076 60.11
99a -7.1318 110a -0.3134 2.84
100a -6.9641 110a -0.3134 1.09
100a -6.9641 111a -0.1358 1.54

59 singlet∆E (eV): 6.17Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 105a -1.0806 1.13
95a -8.2241 105a -1.0806 17.59
95a -8.2241 106a -0.8833 4.63
95a -8.2241 107a -0.5752 2.7
97a -7.3642 106a -0.8833 1.62
97a -7.3642 107a -0.5752 5.56
97a -7.3642 108a -0.5228 3.12
97a -7.3642 109a -0.4076 1.85
98a -7.2670 108a -0.5228 1.38
98a -7.2670 109a -0.4076 16.25

60 singlet∆E (eV): 6.18Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 105a -1.0806 5.4
95a -8.2241 106a -0.8833 1.14
97a -7.3642 109a -0.4076 3.14
98a -7.2670 109a -0.4076 12.3
98a -7.2670 111a -0.1358 1.12
99a -7.1318 110a -0.3134 13.2
100a -6.9641 112a 0.0803 1.14
100a -6.9641 115a 0.5805 1.06
101a -6.6869 111a -0.1358 3.88
101a -6.6869 112a 0.0803 2.72

61 singlet∆E (eV): 6.18Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1318 110a -0.3134 3.89
99a -7.1318 111a -0.1358 3.66
100a -6.9641 111a -0.1358 4.34
100a -6.9641 112a 0.0803 13.67
100a -6.9641 113a 0.2282 1.85
100a -6.9641 115a 0.5805 5.4
100a -6.9641 118a 0.7548 1
102a -6.6611 112a 0.0803 1.14
103a -6.5420 113a 0.2282 7.69
103a -6.5420 116a 0.6459 1.86

62 singlet∆E (eV): 6.19Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 105a -1.0806 12.53
95a -8.2241 106a -0.8833 3.52
95a -8.2241 107a -0.5752 1.49
97a -7.3642 107a -0.5752 2.44
97a -7.3642 108a -0.5228 1.6
98a -7.2670 108a -0.5228 1.28
98a -7.2670 109a -0.4076 5.54
99a -7.1318 111a -0.1358 1.12
100a -6.9641 111a -0.1358 4.19
100a -6.9641 112a 0.0803 4.81

63 singlet∆E (eV): 6.20Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 105a -1.0806 2.9
95a -8.2241 105a -1.0806 9.29
95a -8.2241 106a -0.8833 2.72
97a -7.3642 107a -0.5752 1.72
97a -7.3642 109a -0.4076 8.89
98a -7.2670 108a -0.5228 1.58
98a -7.2670 109a -0.4076 12.47
99a -7.1318 109a -0.4076 1.56
100a -6.9641 111a -0.1358 1.64
100a -6.9641 112a 0.0803 4.64

64 singlet∆E (eV): 6.20Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 109a -0.4076 2.18
98a -7.2670 111a -0.1358 1.03
99a -7.1318 110a -0.3134 2.09
100a -6.9641 111a -0.1358 1.11
100a -6.9641 112a 0.0803 1.55
100a -6.9641 113a 0.2282 2.05
101a -6.6869 111a -0.1358 30.71
101a -6.6869 112a 0.0803 12.88
101a -6.6869 116a 0.6459 3.59
101a -6.6869 118a 0.7548 2.17

65 singlet∆E (eV): 6.21Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 105a -1.0806 1.71
97a -7.3642 109a -0.4076 3.21
97a -7.3642 110a -0.3134 6.13
98a -7.2670 108a -0.5228 2.12
98a -7.2670 109a -0.4076 10.24
98a -7.2670 110a -0.3134 3.74
99a -7.1318 110a -0.3134 31.46
99a -7.1318 111a -0.1358 2.86
99a -7.1318 112a 0.0803 1.27
100a -6.9641 110a -0.3134 3.89

66 singlet∆E (eV): 6.23Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 109a -0.4076 1.19
98a -7.2670 110a -0.3134 4.34
98a -7.2670 111a -0.1358 1.31
99a -7.1318 111a -0.1358 1.17
99a -7.1318 112a 0.0803 1.51
103a -6.5420 112a 0.0803 1.04
103a -6.5420 114a 0.3427 4.81
103a -6.5420 116a 0.6459 1.01
103a -6.5420 118a 0.7548 1.2
103a -6.5420 119a 0.8927 2.75

67 singlet∆E (eV): 6.24Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 109a -0.4076 1.13
98a -7.2670 111a -0.1358 5.64
98a -7.2670 112a 0.0803 2.41
99a -7.1318 110a -0.3134 10.38
99a -7.1318 111a -0.1358 10.35
100a -6.9641 110a -0.3134 1.62
100a -6.9641 112a 0.0803 2.48
100a -6.9641 113a 0.2282 2.77
101a -6.6869 111a -0.1358 1.81
101a -6.6869 112a 0.0803 2.57

68 singlet∆E (eV): 6.24Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 105a -1.0806 5.16
95a -8.2241 106a -0.8833 3.08
95a -8.2241 107a -0.5752 12.34
95a -8.2241 108a -0.5228 3.71
95a -8.2241 109a -0.4076 2.28
97a -7.3642 107a -0.5752 4.94
97a -7.3642 108a -0.5228 6.04
98a -7.2670 110a -0.3134 13.82
98a -7.2670 111a -0.1358 3.06
99a -7.1318 111a -0.1358 2.82

69 singlet∆E (eV): 6.25Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 107a -0.5752 1.02
95a -8.2241 105a -1.0806 3.76
95a -8.2241 106a -0.8833 3.57
95a -8.2241 107a -0.5752 13.8
95a -8.2241 108a -0.5228 4.08
95a -8.2241 109a -0.4076 3.17
97a -7.3642 107a -0.5752 5.35
97a -7.3642 108a -0.5228 3.12
97a -7.3642 109a -0.4076 6.56
98a -7.2670 108a -0.5228 1.04

70 singlet∆E (eV): 6.28Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 110a -0.3134 2.56
98a -7.2670 111a -0.1358 1.74
98a -7.2670 112a 0.0803 2.77
99a -7.1318 111a -0.1358 13.28
100a -6.9641 111a -0.1358 3.71
100a -6.9641 112a 0.0803 2.3
100a -6.9641 115a 0.5805 1.05
101a -6.6869 112a 0.0803 1.75
103a -6.5420 113a 0.2282 42.08
103a -6.5420 115a 0.5805 2.81

71 singlet∆E (eV): 6.29Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 105a -1.0806 4.19
97a -7.3642 110a -0.3134 4.28
98a -7.2670 110a -0.3134 12.77
98a -7.2670 112a 0.0803 1.26
99a -7.1318 110a -0.3134 1.7
99a -7.1318 111a -0.1358 6.22
103a -6.5420 110a -0.3134 1.23
103a -6.5420 114a 0.3427 13.61
103a -6.5420 115a 0.5805 2.19
103a -6.5420 117a 0.7486 1.57

72 singlet∆E (eV): 6.30Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 111a -0.1358 1.2
98a -7.2670 110a -0.3134 2.74
98a -7.2670 111a -0.1358 2.86
99a -7.1318 112a 0.0803 1.76
100a -6.9641 112a 0.0803 1.14
100a -6.9641 113a 0.2282 1.7
101a -6.6869 114a 0.3427 1.86
101a -6.6869 116a 0.6459 2.04
101a -6.6869 121a 1.0213 1.23
102a -6.6611 112a 0.0803 9.4

73 singlet∆E (eV): 6.32Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 110a -0.3134 3.85
98a -7.2670 110a -0.3134 16.86
98a -7.2670 111a -0.1358 7.28
99a -7.1318 111a -0.1358 3.25
99a -7.1318 112a 0.0803 1.65
100a -6.9641 112a 0.0803 2
101a -6.6869 112a 0.0803 1.33
101a -6.6869 114a 0.3427 1.16
102a -6.6611 114a 0.3427 1.37
103a -6.5420 110a -0.3134 1.59

74 singlet∆E (eV): 6.32Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6869 112a 0.0803 13.42
101a -6.6869 113a 0.2282 16.29
101a -6.6869 114a 0.3427 12.16
101a -6.6869 116a 0.6459 13.08
101a -6.6869 117a 0.7486 2.38
101a -6.6869 119a 0.8927 8.95
101a -6.6869 120a 0.9836 4.93
101a -6.6869 121a 1.0213 4
102a -6.6611 112a 0.0803 1.03
102a -6.6611 113a 0.2282 2.39

75 singlet∆E (eV): 6.33Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 109a -0.4076 1.02
97a -7.3642 110a -0.3134 3.85
98a -7.2670 110a -0.3134 5.43
98a -7.2670 111a -0.1358 3.73
99a -7.1318 111a -0.1358 2.43
102a -6.6611 119a 0.8927 1.42
103a -6.5420 112a 0.0803 1.7
103a -6.5420 113a 0.2282 1.71
103a -6.5420 114a 0.3427 18.65
103a -6.5420 116a 0.6459 1.05

76 singlet∆E (eV): 6.36Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 105a -1.0806 1.81
101a -6.6869 112a 0.0803 1.07
101a -6.6869 113a 0.2282 1.81
101a -6.6869 115a 0.5805 1.33
101a -6.6869 119a 0.8927 2.34
101a -6.6869 121a 1.0213 1.04
102a -6.6611 112a 0.0803 1.23
102a -6.6611 113a 0.2282 20.41
102a -6.6611 115a 0.5805 10.19
102a -6.6611 118a 0.7548 3.9

77 singlet∆E (eV): 6.37Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 105a -1.0806 2.48
98a -7.2670 111a -0.1358 5.25
99a -7.1318 111a -0.1358 4.57
101a -6.6869 113a 0.2282 1.46
102a -6.6611 113a 0.2282 8.41
102a -6.6611 114a 0.3427 1.62
102a -6.6611 115a 0.5805 2.06
102a -6.6611 118a 0.7548 1.86
102a -6.6611 119a 0.8927 4.77
102a -6.6611 121a 1.0213 1.84

78 singlet∆E (eV): 6.40Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 4.21
94a -8.3455 105a -1.0806 38.29
95a -8.2241 105a -1.0806 4.06
97a -7.3642 110a -0.3134 1.76
98a -7.2670 108a -0.5228 1.36
98a -7.2670 110a -0.3134 1.36
98a -7.2670 111a -0.1358 1.42
101a -6.6869 113a 0.2282 2.42
101a -6.6869 114a 0.3427 4.28
101a -6.6869 117a 0.7486 2.32

79 singlet∆E (eV): 6.40Osc. strength : 9.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 1.15
94a -8.3455 105a -1.0806 10.01
98a -7.2670 111a -0.1358 1.38
101a -6.6869 111a -0.1358 1.06
101a -6.6869 113a 0.2282 7.26
101a -6.6869 114a 0.3427 18.86
101a -6.6869 115a 0.5805 1.27
101a -6.6869 117a 0.7486 6.76
101a -6.6869 118a 0.7548 4.39
101a -6.6869 119a 0.8927 2.67

80 singlet∆E (eV): 6.44Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 105a -1.0806 3.77
95a -8.2241 105a -1.0806 1.55
97a -7.3642 110a -0.3134 3.83
97a -7.3642 111a -0.1358 27.46
97a -7.3642 112a 0.0803 2.34
97a -7.3642 113a 0.2282 7.28
98a -7.2670 111a -0.1358 7.27
98a -7.2670 113a 0.2282 4.33
99a -7.1318 111a -0.1358 3.46
99a -7.1318 113a 0.2282 4.39

81 singlet∆E (eV): 6.45Osc. strength : 9.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1318 111a -0.1358 1.62
100a -6.9641 111a -0.1358 4.58
100a -6.9641 112a 0.0803 3.02
100a -6.9641 113a 0.2282 6.9
100a -6.9641 114a 0.3427 1.73
101a -6.6869 112a 0.0803 1
101a -6.6869 113a 0.2282 1.98
101a -6.6869 119a 0.8927 1.91
101a -6.6869 120a 0.9836 1.04
102a -6.6611 111a -0.1358 1.74

82 singlet∆E (eV): 6.46Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1253 106a -0.8833 1.08
100a -6.9641 111a -0.1358 1.13
100a -6.9641 113a 0.2282 1.83
101a -6.6869 111a -0.1358 1.74
101a -6.6869 112a 0.0803 2.85
101a -6.6869 113a 0.2282 33.45
101a -6.6869 114a 0.3427 27.26
101a -6.6869 116a 0.6459 1.7
101a -6.6869 117a 0.7486 3.52
101a -6.6869 118a 0.7548 2.72

83 singlet∆E (eV): 6.48Osc. strength : 6.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 1.35
95a -8.2241 106a -0.8833 2.76
96a -8.1253 105a -1.0806 3.01
96a -8.1253 106a -0.8833 6.45
97a -7.3642 109a -0.4076 1.43
99a -7.1318 113a 0.2282 1.25
100a -6.9641 110a -0.3134 1.01
100a -6.9641 112a 0.0803 3.01
100a -6.9641 114a 0.3427 2.72
101a -6.6869 113a 0.2282 1.07

84 singlet∆E (eV): 6.49Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 105a -1.0806 2.63
95a -8.2241 105a -1.0806 2.18
95a -8.2241 106a -0.8833 1.24
96a -8.1253 105a -1.0806 20.77
96a -8.1253 106a -0.8833 50.07
96a -8.1253 108a -0.5228 4.41
96a -8.1253 109a -0.4076 1.41
103a -6.5420 115a 0.5805 6.04
104a -6.0397 124a 1.2724 1.19

85 singlet∆E (eV): 6.52Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 106a -0.8833 1.13
97a -7.3642 109a -0.4076 1.25
97a -7.3642 110a -0.3134 1.11
97a -7.3642 111a -0.1358 6.38
97a -7.3642 112a 0.0803 2.44
97a -7.3642 113a 0.2282 2.19
98a -7.2670 113a 0.2282 1.46
99a -7.1318 113a 0.2282 3.52
100a -6.9641 111a -0.1358 4.78
100a -6.9641 112a 0.0803 11.04

86 singlet∆E (eV): 6.53Osc. strength : 2.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 105a -1.0806 8.26
95a -8.2241 106a -0.8833 22.46
95a -8.2241 108a -0.5228 9.36
95a -8.2241 110a -0.3134 1.89
97a -7.3642 108a -0.5228 3.91
97a -7.3642 109a -0.4076 12.78
97a -7.3642 110a -0.3134 1.72
97a -7.3642 111a -0.1358 2.42
98a -7.2670 109a -0.4076 1.34
98a -7.2670 110a -0.3134 2.04

87 singlet∆E (eV): 6.53Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 112a 0.0803 1.09
99a -7.1318 111a -0.1358 2.4
99a -7.1318 112a 0.0803 3.69
99a -7.1318 113a 0.2282 2.61
99a -7.1318 114a 0.3427 2.21
100a -6.9641 114a 0.3427 2.84
102a -6.6611 115a 0.5805 2.63
103a -6.5420 115a 0.5805 16.08
103a -6.5420 116a 0.6459 20.43
103a -6.5420 117a 0.7486 3.59

88 singlet∆E (eV): 6.58Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 106a -0.8833 2.57
97a -7.3642 111a -0.1358 2.57
97a -7.3642 112a 0.0803 4.41
97a -7.3642 113a 0.2282 2.07
97a -7.3642 115a 0.5805 2.67
98a -7.2670 111a -0.1358 9.6
98a -7.2670 112a 0.0803 3.35
99a -7.1318 111a -0.1358 1.28
99a -7.1318 112a 0.0803 12.09
100a -6.9641 113a 0.2282 5.51

89 singlet∆E (eV): 6.60Osc. strength : 8.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 105a -1.0806 6.06
95a -8.2241 106a -0.8833 19.88
95a -8.2241 109a -0.4076 5.27
97a -7.3642 108a -0.5228 1.21
97a -7.3642 109a -0.4076 6.72
97a -7.3642 110a -0.3134 6.86
97a -7.3642 111a -0.1358 1.81
97a -7.3642 112a 0.0803 1.23
98a -7.2670 110a -0.3134 1.6
98a -7.2670 111a -0.1358 1.37

90 singlet∆E (eV): 6.62Osc. strength : 9.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 105a -1.0806 1.86
95a -8.2241 105a -1.0806 1.38
95a -8.2241 106a -0.8833 5.02
95a -8.2241 109a -0.4076 2.12
97a -7.3642 109a -0.4076 2.27
97a -7.3642 110a -0.3134 3.53
97a -7.3642 111a -0.1358 1.17
98a -7.2670 110a -0.3134 1.54
98a -7.2670 111a -0.1358 1.54
99a -7.1318 112a 0.0803 3.79

91 singlet∆E (eV): 6.62Osc. strength : 1.64E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 105a -1.0806 1.92
95a -8.2241 106a -0.8833 8.45
95a -8.2241 110a -0.3134 3.33
97a -7.3642 109a -0.4076 1.58
97a -7.3642 110a -0.3134 7.34
97a -7.3642 111a -0.1358 1.59
98a -7.2670 109a -0.4076 1.48
98a -7.2670 111a -0.1358 2.52
99a -7.1318 110a -0.3134 1.68
100a -6.9641 109a -0.4076 1.43

92 singlet∆E (eV): 6.63Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 111a -0.1358 5.5
98a -7.2670 111a -0.1358 7.41
99a -7.1318 112a 0.0803 6.55
99a -7.1318 114a 0.3427 1.93
100a -6.9641 112a 0.0803 2.51
100a -6.9641 113a 0.2282 1.09
100a -6.9641 114a 0.3427 9.05
100a -6.9641 115a 0.5805 1.59
101a -6.6869 115a 0.5805 1.22
102a -6.6611 113a 0.2282 2.25

93 singlet∆E (eV): 6.64Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 1.46
94a -8.3455 106a -0.8833 1.86
97a -7.3642 110a -0.3134 2.53
97a -7.3642 111a -0.1358 3
97a -7.3642 112a 0.0803 2.64
97a -7.3642 115a 0.5805 1.75
98a -7.2670 112a 0.0803 6.7
98a -7.2670 113a 0.2282 1.42
98a -7.2670 114a 0.3427 1.19
99a -7.1318 112a 0.0803 5.33

94 singlet∆E (eV): 6.66Osc. strength : 2.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 105a -1.0806 2.35
95a -8.2241 106a -0.8833 1.41
95a -8.2241 109a -0.4076 1.75
95a -8.2241 110a -0.3134 5.19
97a -7.3642 110a -0.3134 16.1
97a -7.3642 111a -0.1358 1.27
97a -7.3642 112a 0.0803 1
97a -7.3642 113a 0.2282 1.17
98a -7.2670 109a -0.4076 1.73
98a -7.2670 111a -0.1358 2.14

95 singlet∆E (eV): 6.68Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 111a -0.1358 6.59
97a -7.3642 112a 0.0803 1.23
97a -7.3642 113a 0.2282 1.79
98a -7.2670 111a -0.1358 5.76
98a -7.2670 112a 0.0803 9.98
98a -7.2670 118a 0.7548 1.27
99a -7.1318 111a -0.1358 1.3
99a -7.1318 112a 0.0803 14.04
100a -6.9641 112a 0.0803 2.61
100a -6.9641 113a 0.2282 4.65

96 singlet∆E (eV): 6.70Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 110a -0.3134 1.1
97a -7.3642 110a -0.3134 1.33
97a -7.3642 112a 0.0803 1.54
98a -7.2670 112a 0.0803 10.15
99a -7.1318 111a -0.1358 1.89
99a -7.1318 113a 0.2282 1.01
99a -7.1318 116a 0.6459 1.12
100a -6.9641 112a 0.0803 1.5
100a -6.9641 113a 0.2282 1.09
100a -6.9641 115a 0.5805 1.2

97 singlet∆E (eV): 6.71Osc. strength : 5.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 20.13
94a -8.3455 106a -0.8833 13.87
95a -8.2241 107a -0.5752 1.85
96a -8.1253 105a -1.0806 1.26
96a -8.1253 107a -0.5752 1.88
96a -8.1253 108a -0.5228 1.56
97a -7.3642 112a 0.0803 1.96
97a -7.3642 113a 0.2282 2.33
98a -7.2670 107a -0.5752 2.41
99a -7.1318 108a -0.5228 1.06

98 singlet∆E (eV): 6.72Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 3.27
97a -7.3642 111a -0.1358 4.46
97a -7.3642 112a 0.0803 5.88
98a -7.2670 112a 0.0803 10.34
99a -7.1318 111a -0.1358 2.53
99a -7.1318 113a 0.2282 2.13
100a -6.9641 114a 0.3427 1.64
101a -6.6869 114a 0.3427 1.88
101a -6.6869 116a 0.6459 1.91
103a -6.5420 115a 0.5805 2.78

99 singlet∆E (eV): 6.74Osc. strength : 6.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 1.56
95a -8.2241 109a -0.4076 1.88
97a -7.3642 111a -0.1358 10.4
97a -7.3642 112a 0.0803 2.72
98a -7.2670 112a 0.0803 1.06
98a -7.2670 115a 0.5805 1.04
99a -7.1318 112a 0.0803 5.4
99a -7.1318 113a 0.2282 7.16
99a -7.1318 120a 0.9836 1.05
100a -6.9641 112a 0.0803 3.42

100 singlet∆E (eV): 6.75Osc. strength : 7.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 10.7
96a -8.1253 107a -0.5752 2.23
96a -8.1253 108a -0.5228 1.73
97a -7.3642 113a 0.2282 3.29
98a -7.2670 111a -0.1358 1.27
98a -7.2670 112a 0.0803 3.76
98a -7.2670 114a 0.3427 6.85
99a -7.1318 112a 0.0803 1.26
99a -7.1318 113a 0.2282 1.12
99a -7.1318 114a 0.3427 6.87

101 singlet∆E (eV): 6.75Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 1.81
94a -8.3455 106a -0.8833 3.8
94a -8.3455 107a -0.5752 1.27
97a -7.3642 112a 0.0803 2.98
98a -7.2670 112a 0.0803 3.03
99a -7.1318 113a 0.2282 1.2
99a -7.1318 114a 0.3427 4.09
100a -6.9641 115a 0.5805 1.69
101a -6.6869 113a 0.2282 1.13
101a -6.6869 114a 0.3427 1.41

102 singlet∆E (eV): 6.76Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 112a 0.0803 5.24
99a -7.1318 120a 0.9836 1.15
101a -6.6869 113a 0.2282 2.12
101a -6.6869 114a 0.3427 4.09
101a -6.6869 115a 0.5805 1.46
101a -6.6869 116a 0.6459 12.8
101a -6.6869 120a 0.9836 3.36
102a -6.6611 116a 0.6459 8.32
103a -6.5420 115a 0.5805 1.44
103a -6.5420 117a 0.7486 16.52

103 singlet∆E (eV): 6.77Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 18.31
94a -8.3455 106a -0.8833 31.12
94a -8.3455 107a -0.5752 3.5
96a -8.1253 107a -0.5752 1.23
96a -8.1253 108a -0.5228 1.17
98a -7.2670 112a 0.0803 1.42
99a -7.1318 113a 0.2282 1.29
101a -6.6869 113a 0.2282 1.12
101a -6.6869 114a 0.3427 1.26
101a -6.6869 116a 0.6459 9.69

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 3.09
94a -8.3455 106a -0.8833 10.81
94a -8.3455 107a -0.5752 1.01
97a -7.3642 113a 0.2282 1.66
98a -7.2670 112a 0.0803 1.9
98a -7.2670 113a 0.2282 1.34
99a -7.1318 112a 0.0803 1.11
99a -7.1318 114a 0.3427 2.2
99a -7.1318 119a 0.8927 1.26
99a -7.1318 120a 0.9836 1.22

105 singlet∆E (eV): 6.79Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2670 112a 0.0803 3.15
98a -7.2670 113a 0.2282 2.21
98a -7.2670 114a 0.3427 2.6
98a -7.2670 116a 0.6459 1.49
99a -7.1318 113a 0.2282 4.38
99a -7.1318 114a 0.3427 5.46
100a -6.9641 114a 0.3427 1.72
100a -6.9641 115a 0.5805 1.31
101a -6.6869 114a 0.3427 2.13
101a -6.6869 116a 0.6459 2.49

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 6.25
94a -8.3455 106a -0.8833 1.94
95a -8.2241 107a -0.5752 1.52
95a -8.2241 108a -0.5228 1.13
96a -8.1253 105a -1.0806 1.18
96a -8.1253 106a -0.8833 1.61
96a -8.1253 107a -0.5752 44.64
96a -8.1253 108a -0.5228 16.87
96a -8.1253 109a -0.4076 3.93
101a -6.6869 114a 0.3427 1.01

107 singlet∆E (eV): 6.79Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 106a -0.8833 1.96
96a -8.1253 107a -0.5752 4.13
96a -8.1253 108a -0.5228 1.8
97a -7.3642 113a 0.2282 1.02
97a -7.3642 114a 0.3427 1
98a -7.2670 114a 0.3427 3.9
99a -7.1318 113a 0.2282 3.88
99a -7.1318 114a 0.3427 14.75
99a -7.1318 116a 0.6459 2.69
100a -6.9641 115a 0.5805 1.79

108 singlet∆E (eV): 6.80Osc. strength : 6.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 1.21
96a -8.1253 107a -0.5752 1.95
97a -7.3642 111a -0.1358 1.52
97a -7.3642 112a 0.0803 7.33
97a -7.3642 114a 0.3427 1.91
98a -7.2670 112a 0.0803 1.72
98a -7.2670 113a 0.2282 1.21
99a -7.1318 113a 0.2282 15.24
99a -7.1318 114a 0.3427 6.66
100a -6.9641 119a 0.8927 1.13

109 singlet∆E (eV): 6.81Osc. strength : 6.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 106a -0.8833 2.1
96a -8.1253 107a -0.5752 2.32
97a -7.3642 111a -0.1358 1.48
97a -7.3642 112a 0.0803 22.19
97a -7.3642 113a 0.2282 8.78
97a -7.3642 114a 0.3427 1.92
98a -7.2670 113a 0.2282 3.32
99a -7.1318 111a -0.1358 1.21
99a -7.1318 113a 0.2282 2.3
99a -7.1318 114a 0.3427 3.52

110 singlet∆E (eV): 6.81Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 2.52
94a -8.3455 106a -0.8833 1.3
97a -7.3642 112a 0.0803 1.38
98a -7.2670 113a 0.2282 7.85
98a -7.2670 114a 0.3427 8.86
98a -7.2670 116a 0.6459 1.1
99a -7.1318 113a 0.2282 2.93
99a -7.1318 114a 0.3427 1.35
99a -7.1318 116a 0.6459 2.54
99a -7.1318 117a 0.7486 1.11

111 singlet∆E (eV): 6.83Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 112a 0.0803 4.54
97a -7.3642 113a 0.2282 1.04
97a -7.3642 114a 0.3427 1.43
98a -7.2670 113a 0.2282 7.82
98a -7.2670 115a 0.5805 1.62
99a -7.1318 114a 0.3427 2.46
101a -6.6869 112a 0.0803 2.89
101a -6.6869 117a 0.7486 5.31
101a -6.6869 118a 0.7548 5.11
101a -6.6869 121a 1.0213 1.74

112 singlet∆E (eV): 6.84Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 1.46
97a -7.3642 112a 0.0803 2.45
98a -7.2670 114a 0.3427 1.01
101a -6.6869 115a 0.5805 2.04
101a -6.6869 116a 0.6459 1.11
101a -6.6869 117a 0.7486 1.66
101a -6.6869 118a 0.7548 19.94
101a -6.6869 121a 1.0213 4.16
101a -6.6869 122a 1.0788 2.2
102a -6.6611 112a 0.0803 1.99

113 singlet∆E (eV): 6.84Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 108a -0.5228 2.06
97a -7.3642 112a 0.0803 1.7
98a -7.2670 113a 0.2282 2.34
101a -6.6869 113a 0.2282 1.27
101a -6.6869 117a 0.7486 2.21
101a -6.6869 118a 0.7548 20.02
101a -6.6869 121a 1.0213 4.46
101a -6.6869 122a 1.0788 1.55
102a -6.6611 117a 0.7486 2.59
103a -6.5420 117a 0.7486 2.38

114 singlet∆E (eV): 6.86Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 55.36
93a -8.4822 107a -0.5752 1.16
94a -8.3455 105a -1.0806 7.96
95a -8.2241 109a -0.4076 2.48
97a -7.3642 113a 0.2282 1.67
98a -7.2670 113a 0.2282 3.63
102a -6.6611 118a 0.7548 2.86
103a -6.5420 120a 0.9836 1.05
103a -6.5420 122a 1.0788 2.88
104a -6.0397 125a 1.4433 3.24

115 singlet∆E (eV): 6.89Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 1.17
94a -8.3455 107a -0.5752 2.51
95a -8.2241 105a -1.0806 1.04
95a -8.2241 106a -0.8833 1.24
95a -8.2241 107a -0.5752 8.13
95a -8.2241 108a -0.5228 35.64
96a -8.1253 108a -0.5228 1.57
97a -7.3642 113a 0.2282 4.27
99a -7.1318 113a 0.2282 3.4
99a -7.1318 114a 0.3427 1.21

116 singlet∆E (eV): 6.89Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 3.66
94a -8.3455 107a -0.5752 3.97
95a -8.2241 107a -0.5752 4.44
95a -8.2241 108a -0.5228 12.16
96a -8.1253 108a -0.5228 1.69
96a -8.1253 109a -0.4076 1.09
97a -7.3642 113a 0.2282 7.04
97a -7.3642 114a 0.3427 2.07
98a -7.2670 114a 0.3427 2.17
99a -7.1318 112a 0.0803 1.61

117 singlet∆E (eV): 6.90Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 7.1
97a -7.3642 113a 0.2282 3.88
98a -7.2670 113a 0.2282 3.06
99a -7.1318 114a 0.3427 1.57
99a -7.1318 115a 0.5805 2.03
100a -6.9641 115a 0.5805 4.49
101a -6.6869 115a 0.5805 3.38
101a -6.6869 116a 0.6459 1.45
101a -6.6869 117a 0.7486 1.16
103a -6.5420 119a 0.8927 7.4

118 singlet∆E (eV): 6.91Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 108a -0.5228 1.4
94a -8.3455 106a -0.8833 2.61
94a -8.3455 107a -0.5752 7.68
95a -8.2241 107a -0.5752 12.13
95a -8.2241 108a -0.5228 6.46
95a -8.2241 109a -0.4076 6.78
95a -8.2241 110a -0.3134 2.72
96a -8.1253 108a -0.5228 1.34
96a -8.1253 109a -0.4076 9.03
96a -8.1253 110a -0.3134 1.6

119 singlet∆E (eV): 6.93Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 107a -0.5752 1.65
95a -8.2241 107a -0.5752 4.47
95a -8.2241 109a -0.4076 12.54
96a -8.1253 108a -0.5228 1.44
96a -8.1253 109a -0.4076 4.49
97a -7.3642 113a 0.2282 6.95
97a -7.3642 114a 0.3427 1.98
98a -7.2670 112a 0.0803 1.63
98a -7.2670 113a 0.2282 1.41
98a -7.2670 114a 0.3427 1.41

120 singlet∆E (eV): 6.93Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 2.73
98a -7.2670 112a 0.0803 1.27
98a -7.2670 114a 0.3427 1.01
99a -7.1318 113a 0.2282 3.75
99a -7.1318 114a 0.3427 4.14
99a -7.1318 115a 0.5805 1.32
101a -6.6869 113a 0.2282 2.02
101a -6.6869 114a 0.3427 2.37
101a -6.6869 115a 0.5805 4.7
101a -6.6869 117a 0.7486 26.8

121 singlet∆E (eV): 6.95Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 107a -0.5752 1.95
94a -8.3455 107a -0.5752 1.81
94a -8.3455 108a -0.5228 2.29
96a -8.1253 108a -0.5228 5.34
96a -8.1253 109a -0.4076 16.36
97a -7.3642 113a 0.2282 1.53
97a -7.3642 114a 0.3427 1.32
98a -7.2670 114a 0.3427 3.56
99a -7.1318 113a 0.2282 2.09
100a -6.9641 115a 0.5805 1.73

122 singlet∆E (eV): 6.96Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1253 108a -0.5228 3.19
96a -8.1253 109a -0.4076 8.66
98a -7.2670 113a 0.2282 1.57
99a -7.1318 115a 0.5805 1.54
101a -6.6869 117a 0.7486 1.55
102a -6.6611 117a 0.7486 3.94
102a -6.6611 119a 0.8927 1.67
102a -6.6611 122a 1.0788 7.06
103a -6.5420 119a 0.8927 1.27
103a -6.5420 120a 0.9836 4.21

123 singlet∆E (eV): 6.96Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 105a -1.0806 1.08
94a -8.3455 107a -0.5752 5.45
94a -8.3455 108a -0.5228 4.02
94a -8.3455 109a -0.4076 1.34
95a -8.2241 109a -0.4076 8.98
95a -8.2241 110a -0.3134 1.14
96a -8.1253 108a -0.5228 3.37
96a -8.1253 109a -0.4076 4.32
96a -8.1253 110a -0.3134 4.94
97a -7.3642 113a 0.2282 2.51

124 singlet∆E (eV): 6.97Osc. strength : 9.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 106a -0.8833 1.44
94a -8.3455 107a -0.5752 1.99
97a -7.3642 113a 0.2282 1.12
99a -7.1318 114a 0.3427 1.11
100a -6.9641 115a 0.5805 1.78
100a -6.9641 117a 0.7486 3.26
100a -6.9641 118a 0.7548 2.58
100a -6.9641 120a 0.9836 3.91
101a -6.6869 116a 0.6459 1.53
101a -6.6869 117a 0.7486 6.37

125 singlet∆E (eV): 6.98Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 106a -0.8833 1.59
94a -8.3455 107a -0.5752 31.61
95a -8.2241 109a -0.4076 5.64
95a -8.2241 110a -0.3134 1.55
96a -8.1253 108a -0.5228 1.01
96a -8.1253 109a -0.4076 7.61
96a -8.1253 110a -0.3134 3.67
97a -7.3642 110a -0.3134 1.43
98a -7.2670 112a 0.0803 1.2
100a -6.9641 118a 0.7548 1.56

126 singlet∆E (eV): 7.01Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 109a -0.4076 4.31
96a -8.1253 108a -0.5228 2.09
96a -8.1253 109a -0.4076 7.85
97a -7.3642 113a 0.2282 4.2
97a -7.3642 114a 0.3427 11.29
98a -7.2670 113a 0.2282 4.65
98a -7.2670 114a 0.3427 2.55
99a -7.1318 115a 0.5805 3.16
99a -7.1318 117a 0.7486 1.86
100a -6.9641 116a 0.6459 2.27

127 singlet∆E (eV): 7.01Osc. strength : 8.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 108a -0.5228 3.11
95a -8.2241 110a -0.3134 1.3
96a -8.1253 110a -0.3134 4.99
96a -8.1253 111a -0.1358 1.19
97a -7.3642 114a 0.3427 1.79
98a -7.2670 113a 0.2282 2.65
98a -7.2670 114a 0.3427 1.09
99a -7.1318 115a 0.5805 1.12
100a -6.9641 117a 0.7486 12.52
100a -6.9641 120a 0.9836 5.82

128 singlet∆E (eV): 7.02Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 109a -0.4076 1.01
96a -8.1253 110a -0.3134 5.87
100a -6.9641 116a 0.6459 1.84
100a -6.9641 117a 0.7486 12.34
100a -6.9641 120a 0.9836 2.68
101a -6.6869 115a 0.5805 3.67
101a -6.6869 116a 0.6459 1.06
101a -6.6869 119a 0.8927 3.21
101a -6.6869 120a 0.9836 4.55
101a -6.6869 121a 1.0213 4.97

129 singlet∆E (eV): 7.04Osc. strength : 9.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 107a -0.5752 6.98
95a -8.2241 109a -0.4076 2.79
95a -8.2241 110a -0.3134 2.21
96a -8.1253 109a -0.4076 1.84
96a -8.1253 110a -0.3134 44.46
96a -8.1253 111a -0.1358 3.54
97a -7.3642 114a 0.3427 1.86
101a -6.6869 117a 0.7486 1.65
101a -6.6869 119a 0.8927 2.61
101a -6.6869 121a 1.0213 1.73

130 singlet∆E (eV): 7.04Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 108a -0.5228 9.32
100a -6.9641 115a 0.5805 1.83
100a -6.9641 116a 0.6459 6.24
100a -6.9641 117a 0.7486 5.11
101a -6.6869 117a 0.7486 2.28
101a -6.6869 122a 1.0788 2.46
102a -6.6611 115a 0.5805 1.35
102a -6.6611 117a 0.7486 11.79
102a -6.6611 118a 0.7548 5.61
102a -6.6611 121a 1.0213 1.05

131 singlet∆E (eV): 7.05Osc. strength : 5.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 1.5
93a -8.4822 107a -0.5752 1.29
94a -8.3455 108a -0.5228 22.16
94a -8.3455 109a -0.4076 1.12
95a -8.2241 109a -0.4076 2.07
96a -8.1253 109a -0.4076 3.33
97a -7.3642 113a 0.2282 2.37
98a -7.2670 113a 0.2282 7.03
98a -7.2670 115a 0.5805 3.66
99a -7.1318 115a 0.5805 2.43

132 singlet∆E (eV): 7.05Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 1.71
94a -8.3455 108a -0.5228 21.12
95a -8.2241 110a -0.3134 2.66
96a -8.1253 109a -0.4076 3.54
96a -8.1253 110a -0.3134 5.23
98a -7.2670 114a 0.3427 2.95
98a -7.2670 115a 0.5805 1.24
99a -7.1318 115a 0.5805 4.41
100a -6.9641 116a 0.6459 1.74
103a -6.5420 120a 0.9836 1.9

133 singlet∆E (eV): 7.07Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 108a -0.5228 2.19
95a -8.2241 108a -0.5228 1.01
95a -8.2241 109a -0.4076 1.68
97a -7.3642 112a 0.0803 1.05
97a -7.3642 114a 0.3427 6.05
98a -7.2670 113a 0.2282 14.24
98a -7.2670 115a 0.5805 7.07
99a -7.1318 114a 0.3427 1.28
99a -7.1318 115a 0.5805 3.46
99a -7.1318 116a 0.6459 1.02

134 singlet∆E (eV): 7.08Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 1.11
93a -8.4822 106a -0.8833 1.25
93a -8.4822 107a -0.5752 11.18
94a -8.3455 107a -0.5752 4.07
94a -8.3455 108a -0.5228 3
95a -8.2241 107a -0.5752 1.15
95a -8.2241 108a -0.5228 1.95
95a -8.2241 109a -0.4076 5.23
95a -8.2241 111a -0.1358 1.32
96a -8.1253 109a -0.4076 1.24

135 singlet∆E (eV): 7.11Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 1.49
93a -8.4822 107a -0.5752 19.02
93a -8.4822 108a -0.5228 1.36
94a -8.3455 108a -0.5228 5.57
95a -8.2241 110a -0.3134 1.14
98a -7.2670 114a 0.3427 4.35
98a -7.2670 115a 0.5805 3.06
99a -7.1318 115a 0.5805 2.32
100a -6.9641 116a 0.6459 29.95
100a -6.9641 117a 0.7486 8.25

136 singlet∆E (eV): 7.12Osc. strength : 5.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 3.35
92a -8.9975 106a -0.8833 1.26
93a -8.4822 107a -0.5752 32.59
94a -8.3455 108a -0.5228 1.95
95a -8.2241 109a -0.4076 2.71
95a -8.2241 110a -0.3134 2.04
96a -8.1253 110a -0.3134 1.43
97a -7.3642 112a 0.0803 3.86
97a -7.3642 114a 0.3427 2.04
97a -7.3642 115a 0.5805 2.38

137 singlet∆E (eV): 7.13Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 3.13
93a -8.4822 107a -0.5752 5.71
93a -8.4822 108a -0.5228 3.68
94a -8.3455 107a -0.5752 1.56
95a -8.2241 110a -0.3134 8.02
96a -8.1253 111a -0.1358 5.96
97a -7.3642 113a 0.2282 2.84
97a -7.3642 114a 0.3427 8.6
97a -7.3642 119a 0.8927 1.07
99a -7.1318 115a 0.5805 1.47

138 singlet∆E (eV): 7.13Osc. strength : 9.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 4.96
92a -8.9975 106a -0.8833 1.51
94a -8.3455 109a -0.4076 3.69
95a -8.2241 109a -0.4076 4.12
95a -8.2241 110a -0.3134 22.05
96a -8.1253 110a -0.3134 3.46
96a -8.1253 111a -0.1358 1.87
97a -7.3642 112a 0.0803 1.25
97a -7.3642 113a 0.2282 3.61
97a -7.3642 114a 0.3427 6.64

139 singlet∆E (eV): 7.14Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 16.63
92a -8.9975 106a -0.8833 5.81
92a -8.9975 110a -0.3134 1.1
93a -8.4822 107a -0.5752 6.5
93a -8.4822 108a -0.5228 21.68
93a -8.4822 109a -0.4076 2.14
94a -8.3455 107a -0.5752 2.29
97a -7.3642 114a 0.3427 2.02
100a -6.9641 118a 0.7548 2.52
101a -6.6869 116a 0.6459 2.07

140 singlet∆E (eV): 7.15Osc. strength : 5.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 17.15
92a -8.9975 106a -0.8833 2.13
92a -8.9975 107a -0.5752 2.21
92a -8.9975 108a -0.5228 7.33
92a -8.9975 109a -0.4076 6.45
93a -8.4822 108a -0.5228 33.6
94a -8.3455 107a -0.5752 1.18
94a -8.3455 108a -0.5228 3.86
95a -8.2241 110a -0.3134 3.98
100a -6.9641 116a 0.6459 1.03

141 singlet∆E (eV): 7.15Osc. strength : 9.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 2.05
92a -8.9975 106a -0.8833 1.18
93a -8.4822 108a -0.5228 1.92
95a -8.2241 110a -0.3134 1.34
96a -8.1253 110a -0.3134 3.22
96a -8.1253 111a -0.1358 2.43
97a -7.3642 114a 0.3427 1.86
99a -7.1318 115a 0.5805 1.76
100a -6.9641 116a 0.6459 2.47
100a -6.9641 117a 0.7486 1.2

142 singlet∆E (eV): 7.16Osc. strength : 8.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 12.05
92a -8.9975 106a -0.8833 4.63
94a -8.3455 108a -0.5228 1.06
95a -8.2241 110a -0.3134 5.02
96a -8.1253 111a -0.1358 2.02
98a -7.2670 114a 0.3427 3.28
98a -7.2670 118a 0.7548 2.38
99a -7.1318 117a 0.7486 1.41
99a -7.1318 119a 0.8927 2.17
100a -6.9641 116a 0.6459 1.93

143 singlet∆E (eV): 7.16Osc. strength : 2.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 108a -0.5228 1.4
95a -8.2241 110a -0.3134 1.87
96a -8.1253 111a -0.1358 3.21
97a -7.3642 112a 0.0803 1.1
98a -7.2670 115a 0.5805 10.88
98a -7.2670 119a 0.8927 2.56
99a -7.1318 115a 0.5805 1.57
99a -7.1318 116a 0.6459 9.32
100a -6.9641 116a 0.6459 3.28
100a -6.9641 117a 0.7486 2.12

144 singlet∆E (eV): 7.18Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 106a -0.8833 2.19
92a -8.9975 108a -0.5228 5.89
92a -8.9975 109a -0.4076 7.95
93a -8.4822 107a -0.5752 2.36
94a -8.3455 109a -0.4076 1.4
96a -8.1253 111a -0.1358 4.48
97a -7.3642 113a 0.2282 1.38
97a -7.3642 114a 0.3427 4.93
99a -7.1318 116a 0.6459 5.57
100a -6.9641 117a 0.7486 1.16

145 singlet∆E (eV): 7.19Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 106a -0.8833 3.39
92a -8.9975 108a -0.5228 19.95
92a -8.9975 109a -0.4076 25.25
93a -8.4822 108a -0.5228 3.4
93a -8.4822 109a -0.4076 6.13
94a -8.3455 109a -0.4076 3.24
95a -8.2241 110a -0.3134 2.64
96a -8.1253 111a -0.1358 2.2
99a -7.1318 116a 0.6459 5.14
99a -7.1318 118a 0.7548 2.1

146 singlet∆E (eV): 7.19Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 107a -0.5752 1.26
94a -8.3455 108a -0.5228 1.11
94a -8.3455 109a -0.4076 17.49
95a -8.2241 110a -0.3134 2.65
97a -7.3642 114a 0.3427 1.25
98a -7.2670 115a 0.5805 1.94
98a -7.2670 116a 0.6459 1.3
99a -7.1318 115a 0.5805 12.38
99a -7.1318 116a 0.6459 10.24
99a -7.1318 117a 0.7486 2.8

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 108a -0.5228 1.28
92a -8.9975 109a -0.4076 1.86
93a -8.4822 107a -0.5752 1.07
93a -8.4822 108a -0.5228 3.36
93a -8.4822 109a -0.4076 2.83
94a -8.3455 108a -0.5228 3.08
94a -8.3455 109a -0.4076 44.81
95a -8.2241 110a -0.3134 1.17
96a -8.1253 111a -0.1358 1.4
98a -7.2670 114a 0.3427 1.19

148 singlet∆E (eV): 7.21Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 108a -0.5228 3.62
94a -8.3455 109a -0.4076 3.47
95a -8.2241 111a -0.1358 1.26
96a -8.1253 110a -0.3134 3.57
96a -8.1253 111a -0.1358 22.02
96a -8.1253 113a 0.2282 1.01
96a -8.1253 114a 0.3427 2.07
97a -7.3642 120a 0.9836 1.17
98a -7.2670 115a 0.5805 4.39
99a -7.1318 117a 0.7486 2.31

149 singlet∆E (eV): 7.22Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 109a -0.4076 1.69
94a -8.3455 110a -0.3134 1.61
95a -8.2241 110a -0.3134 5.8
96a -8.1253 110a -0.3134 2.08
96a -8.1253 111a -0.1358 15.34
97a -7.3642 113a 0.2282 1.73
97a -7.3642 116a 0.6459 1.05
97a -7.3642 118a 0.7548 2.67
98a -7.2670 115a 0.5805 3.29
98a -7.2670 116a 0.6459 1.17

150 singlet∆E (eV): 7.23Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 109a -0.4076 4.81
94a -8.3455 110a -0.3134 1.4
96a -8.1253 111a -0.1358 3.21
97a -7.3642 114a 0.3427 1.03
97a -7.3642 115a 0.5805 1.72
98a -7.2670 115a 0.5805 2.85
98a -7.2670 119a 0.8927 1.38
98a -7.2670 121a 1.0213 1.05
99a -7.1318 115a 0.5805 5.92
99a -7.1318 118a 0.7548 2.82

151 singlet∆E (eV): 7.24Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 110a -0.3134 1.19
96a -8.1253 111a -0.1358 1.15
97a -7.3642 113a 0.2282 1.64
97a -7.3642 120a 0.9836 2.3
98a -7.2670 118a 0.7548 1.03
99a -7.1318 115a 0.5805 4.69
99a -7.1318 116a 0.6459 3.88
99a -7.1318 118a 0.7548 1.3
99a -7.1318 119a 0.8927 1.5
99a -7.1318 120a 0.9836 2.57

152 singlet∆E (eV): 7.24Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 116a 0.6459 1.89
98a -7.2670 115a 0.5805 1.62
99a -7.1318 115a 0.5805 2.83
99a -7.1318 118a 0.7548 3.23
100a -6.9641 121a 1.0213 1.11
101a -6.6869 118a 0.7548 6.06
101a -6.6869 119a 0.8927 8.91
101a -6.6869 121a 1.0213 13.27
101a -6.6869 122a 1.0788 1.28
101a -6.6869 125a 1.4433 1.05

153 singlet∆E (eV): 7.25Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 114a 0.3427 2.08
98a -7.2670 114a 0.3427 1.48
98a -7.2670 115a 0.5805 1.26
98a -7.2670 116a 0.6459 2.4
99a -7.1318 116a 0.6459 3.9
99a -7.1318 117a 0.7486 2.96
100a -6.9641 119a 0.8927 2.02
101a -6.6869 118a 0.7548 2.09
101a -6.6869 120a 0.9836 1.46
101a -6.6869 121a 1.0213 4.12

154 singlet∆E (eV): 7.26Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 110a -0.3134 2.01
97a -7.3642 114a 0.3427 2.3
97a -7.3642 115a 0.5805 1.06
98a -7.2670 115a 0.5805 1.32
99a -7.1318 116a 0.6459 2.17
99a -7.1318 117a 0.7486 4.52
99a -7.1318 118a 0.7548 3.28
100a -6.9641 118a 0.7548 2.23
100a -6.9641 121a 1.0213 1.3
101a -6.6869 120a 0.9836 3.5

155 singlet∆E (eV): 7.27Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 110a -0.3134 1.04
95a -8.2241 111a -0.1358 1.67
97a -7.3642 115a 0.5805 1.32
97a -7.3642 116a 0.6459 2.37
98a -7.2670 116a 0.6459 16.9
98a -7.2670 118a 0.7548 4.25
99a -7.1318 114a 0.3427 1.22
99a -7.1318 117a 0.7486 2.7
99a -7.1318 118a 0.7548 2.35
99a -7.1318 119a 0.8927 7.89

156 singlet∆E (eV): 7.28Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 112a 0.0803 1.98
94a -8.3455 110a -0.3134 23.81
94a -8.3455 111a -0.1358 3.95
95a -8.2241 111a -0.1358 2.04
97a -7.3642 114a 0.3427 1.63
98a -7.2670 116a 0.6459 2.67
98a -7.2670 117a 0.7486 2.04
98a -7.2670 118a 0.7548 1.03
99a -7.1318 114a 0.3427 2.05
99a -7.1318 117a 0.7486 2.98

157 singlet∆E (eV): 7.28Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 110a -0.3134 9.13
95a -8.2241 111a -0.1358 5.73
97a -7.3642 115a 0.5805 4.38
97a -7.3642 116a 0.6459 1.33
97a -7.3642 118a 0.7548 1.59
98a -7.2670 116a 0.6459 1.26
98a -7.2670 119a 0.8927 1.55
98a -7.2670 120a 0.9836 1.96
99a -7.1318 116a 0.6459 5.21
99a -7.1318 117a 0.7486 2.32

158 singlet∆E (eV): 7.29Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 109a -0.4076 1.28
94a -8.3455 110a -0.3134 15.58
94a -8.3455 111a -0.1358 2.47
97a -7.3642 115a 0.5805 6.61
97a -7.3642 119a 0.8927 1.12
98a -7.2670 112a 0.0803 1.25
98a -7.2670 116a 0.6459 1.52
98a -7.2670 118a 0.7548 2.08
98a -7.2670 119a 0.8927 2.01
99a -7.1318 118a 0.7548 7.17

159 singlet∆E (eV): 7.31Osc. strength : 5.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 108a -0.5228 1.85
94a -8.3455 110a -0.3134 9.47
95a -8.2241 111a -0.1358 1.19
97a -7.3642 114a 0.3427 1.62
97a -7.3642 115a 0.5805 5.3
97a -7.3642 117a 0.7486 3.16
97a -7.3642 120a 0.9836 1.15
98a -7.2670 117a 0.7486 3.26
98a -7.2670 120a 0.9836 1.28
99a -7.1318 117a 0.7486 16.29

160 singlet∆E (eV): 7.31Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 110a -0.3134 6.97
95a -8.2241 111a -0.1358 1.93
97a -7.3642 116a 0.6459 1.4
98a -7.2670 114a 0.3427 1.25
98a -7.2670 116a 0.6459 11.09
98a -7.2670 117a 0.7486 3.06
98a -7.2670 118a 0.7548 4.21
99a -7.1318 116a 0.6459 2.78
99a -7.1318 117a 0.7486 1.12
99a -7.1318 118a 0.7548 3.8

161 singlet∆E (eV): 7.32Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 110a -0.3134 3.1
95a -8.2241 111a -0.1358 13.72
98a -7.2670 116a 0.6459 1.16
98a -7.2670 117a 0.7486 1.14
99a -7.1318 118a 0.7548 2.95
99a -7.1318 119a 0.8927 1.34
99a -7.1318 121a 1.0213 1.54
102a -6.6611 123a 1.2479 4.98
102a -6.6611 124a 1.2724 1.6
103a -6.5420 124a 1.2724 4.09

162 singlet∆E (eV): 7.32Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 110a -0.3134 1.84
95a -8.2241 111a -0.1358 10.48
97a -7.3642 115a 0.5805 9.74
97a -7.3642 116a 0.6459 2.14
97a -7.3642 118a 0.7548 2.76
98a -7.2670 115a 0.5805 1.44
98a -7.2670 120a 0.9836 1.04
99a -7.1318 117a 0.7486 1.54
99a -7.1318 120a 0.9836 4.19
99a -7.1318 121a 1.0213 2.87

163 singlet∆E (eV): 7.33Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 109a -0.4076 4.09
94a -8.3455 111a -0.1358 1.4
95a -8.2241 111a -0.1358 4.48
97a -7.3642 115a 0.5805 2.47
97a -7.3642 117a 0.7486 1.35
98a -7.2670 117a 0.7486 1.18
98a -7.2670 118a 0.7548 10.44
98a -7.2670 120a 0.9836 1.39
99a -7.1318 114a 0.3427 1.63
99a -7.1318 117a 0.7486 1.42

164 singlet∆E (eV): 7.33Osc. strength : 9.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 115a 0.5805 8.65
99a -7.1318 118a 0.7548 1.04
99a -7.1318 120a 0.9836 1.16
101a -6.6869 124a 1.2724 3.09
102a -6.6611 123a 1.2479 1.48
102a -6.6611 124a 1.2724 26.96
102a -6.6611 127a 1.6167 1.12
102a -6.6611 128a 1.8366 1.23
102a -6.6611 129a 1.8695 1.01
103a -6.5420 124a 1.2724 2.66

165 singlet∆E (eV): 7.34Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 108a -0.5228 1.57
92a -8.9975 109a -0.4076 1.68
93a -8.4822 108a -0.5228 6.35
93a -8.4822 109a -0.4076 46.86
93a -8.4822 110a -0.3134 3.8
93a -8.4822 111a -0.1358 1.02
94a -8.3455 110a -0.3134 4.8
94a -8.3455 111a -0.1358 1.43
95a -8.2241 111a -0.1358 2.01
98a -7.2670 117a 0.7486 2.55

166 singlet∆E (eV): 7.35Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 109a -0.4076 9.61
93a -8.4822 110a -0.3134 1.03
95a -8.2241 111a -0.1358 20.99
97a -7.3642 118a 0.7548 1.2
98a -7.2670 115a 0.5805 2.55
98a -7.2670 116a 0.6459 4.18
98a -7.2670 117a 0.7486 3.12
99a -7.1318 117a 0.7486 4.08
99a -7.1318 120a 0.9836 2.65
99a -7.1318 121a 1.0213 1.25

167 singlet∆E (eV): 7.36Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 109a -0.4076 4.93
97a -7.3642 117a 0.7486 2.83
97a -7.3642 118a 0.7548 1.43
98a -7.2670 116a 0.6459 9.96
98a -7.2670 117a 0.7486 1.54
98a -7.2670 118a 0.7548 6.25
98a -7.2670 120a 0.9836 1.04
98a -7.2670 121a 1.0213 4.97
99a -7.1318 117a 0.7486 2.3
99a -7.1318 118a 0.7548 2.05

168 singlet∆E (eV): 7.37Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 108a -0.5228 1.04
93a -8.4822 109a -0.4076 2.81
94a -8.3455 110a -0.3134 2.51
94a -8.3455 111a -0.1358 1.56
97a -7.3642 115a 0.5805 15.51
97a -7.3642 117a 0.7486 2.56
98a -7.2670 115a 0.5805 2.98
98a -7.2670 117a 0.7486 1.78
98a -7.2670 118a 0.7548 3
98a -7.2670 119a 0.8927 1.28

169 singlet∆E (eV): 7.38Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 4.36
92a -8.9975 106a -0.8833 4.12
92a -8.9975 107a -0.5752 3.17
92a -8.9975 110a -0.3134 3.77
93a -8.4822 109a -0.4076 1.08
93a -8.4822 110a -0.3134 4.39
94a -8.3455 111a -0.1358 7.73
98a -7.2670 117a 0.7486 2.44
98a -7.2670 118a 0.7548 5.41
98a -7.2670 121a 1.0213 2.38

170 singlet∆E (eV): 7.39Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 1.74
92a -8.9975 106a -0.8833 1.62
92a -8.9975 107a -0.5752 1.33
92a -8.9975 110a -0.3134 2
93a -8.4822 112a 0.0803 3.48
94a -8.3455 110a -0.3134 2.85
94a -8.3455 111a -0.1358 32.66
95a -8.2241 111a -0.1358 1.18
97a -7.3642 116a 0.6459 1.36
97a -7.3642 117a 0.7486 1.61

171 singlet∆E (eV): 7.39Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 13.65
92a -8.9975 106a -0.8833 12.15
92a -8.9975 107a -0.5752 7.91
92a -8.9975 110a -0.3134 9.84
93a -8.4822 110a -0.3134 12.24
93a -8.4822 111a -0.1358 1.82
94a -8.3455 111a -0.1358 11.24
94a -8.3455 112a 0.0803 1.25
95a -8.2241 111a -0.1358 2.08
95a -8.2241 112a 0.0803 1.31

172 singlet∆E (eV): 7.40Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3455 111a -0.1358 6.32
97a -7.3642 115a 0.5805 2.44
97a -7.3642 116a 0.6459 2.6
97a -7.3642 118a 0.7548 3.16
98a -7.2670 118a 0.7548 1.44
98a -7.2670 119a 0.8927 5.24
99a -7.1318 117a 0.7486 2.64
99a -7.1318 118a 0.7548 2.74
99a -7.1318 119a 0.8927 1.36
99a -7.1318 121a 1.0213 6.2

173 singlet∆E (eV): 7.42Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 3.88
92a -8.9975 106a -0.8833 6.65
92a -8.9975 107a -0.5752 3.46
92a -8.9975 110a -0.3134 3.25
93a -8.4822 109a -0.4076 2.73
93a -8.4822 110a -0.3134 17.08
93a -8.4822 111a -0.1358 24.77
94a -8.3455 111a -0.1358 1.24
94a -8.3455 112a 0.0803 12.66
95a -8.2241 112a 0.0803 2.76

174 singlet∆E (eV): 7.43Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 115a 0.5805 3.78
97a -7.3642 116a 0.6459 3.35
97a -7.3642 117a 0.7486 15.83
97a -7.3642 118a 0.7548 1.86
97a -7.3642 120a 0.9836 4.31
98a -7.2670 116a 0.6459 1.18
98a -7.2670 121a 1.0213 1.46
99a -7.1318 115a 0.5805 1.85
99a -7.1318 118a 0.7548 1.26
99a -7.1318 122a 1.0788 5.57

175 singlet∆E (eV): 7.43Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 110a -0.3134 2.2
97a -7.3642 117a 0.7486 6.07
97a -7.3642 118a 0.7548 2.95
97a -7.3642 120a 0.9836 4.11
98a -7.2670 115a 0.5805 1.16
98a -7.2670 116a 0.6459 2.46
98a -7.2670 117a 0.7486 4.63
98a -7.2670 118a 0.7548 1.14
98a -7.2670 122a 1.0788 2.32
99a -7.1318 117a 0.7486 4.73

176 singlet∆E (eV): 7.44Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 117a 0.7486 2.94
100a -6.9641 119a 0.8927 2.03
100a -6.9641 120a 0.9836 1.43
100a -6.9641 122a 1.0788 2.2
101a -6.6869 120a 0.9836 1.5
101a -6.6869 121a 1.0213 4.2
101a -6.6869 122a 1.0788 3.31
101a -6.6869 123a 1.2479 8.02
101a -6.6869 124a 1.2724 41.15
101a -6.6869 125a 1.4433 2.74

177 singlet∆E (eV): 7.46Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 110a -0.3134 3.6
97a -7.3642 116a 0.6459 2.95
97a -7.3642 118a 0.7548 1.59
98a -7.2670 117a 0.7486 4.29
98a -7.2670 118a 0.7548 5.55
99a -7.1318 119a 0.8927 7.64
99a -7.1318 121a 1.0213 4.42
99a -7.1318 122a 1.0788 4.02
100a -6.9641 116a 0.6459 1.14
100a -6.9641 117a 0.7486 4.61

178 singlet∆E (eV): 7.46Osc. strength : 9.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 106a -0.8833 1.8
93a -8.4822 110a -0.3134 7.78
93a -8.4822 111a -0.1358 2.66
97a -7.3642 116a 0.6459 1.43
97a -7.3642 117a 0.7486 2.55
98a -7.2670 117a 0.7486 3.33
99a -7.1318 117a 0.7486 4.67
99a -7.1318 120a 0.9836 2.53
99a -7.1318 121a 1.0213 1.29
100a -6.9641 117a 0.7486 3.98

179 singlet∆E (eV): 7.47Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 106a -0.8833 2.6
93a -8.4822 110a -0.3134 19.41
93a -8.4822 111a -0.1358 10.48
94a -8.3455 112a 0.0803 3.4
97a -7.3642 117a 0.7486 1.44
98a -7.2670 116a 0.6459 2.18
98a -7.2670 117a 0.7486 1.28
98a -7.2670 118a 0.7548 1.93
99a -7.1318 117a 0.7486 1.1
99a -7.1318 121a 1.0213 3.16

180 singlet∆E (eV): 7.49Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 110a -0.3134 1.33
93a -8.4822 111a -0.1358 2.15
97a -7.3642 116a 0.6459 5.2
97a -7.3642 117a 0.7486 4.92
97a -7.3642 118a 0.7548 2.67
97a -7.3642 121a 1.0213 1.62
99a -7.1318 121a 1.0213 2.7
99a -7.1318 122a 1.0788 7.98
100a -6.9641 121a 1.0213 7.73
100a -6.9641 122a 1.0788 8.5

181 singlet∆E (eV): 7.49Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 106a -0.8833 1.81
93a -8.4822 110a -0.3134 10.02
93a -8.4822 111a -0.1358 6.95
94a -8.3455 112a 0.0803 2.07
98a -7.2670 122a 1.0788 2.1
100a -6.9641 123a 1.2479 1.12
103a -6.5420 127a 1.6167 2.18
104a -6.0397 130a 1.9723 1.53
104a -6.0397 131a 2.1351 12.12
104a -6.0397 132a 2.1928 35.98

182 singlet∆E (eV): 7.50Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 111a -0.1358 1.34
96a -8.1253 112a 0.0803 1.17
97a -7.3642 116a 0.6459 32.55
97a -7.3642 117a 0.7486 4.86
97a -7.3642 118a 0.7548 7.1
97a -7.3642 119a 0.8927 2.37
97a -7.3642 120a 0.9836 1.01
97a -7.3642 121a 1.0213 1.08
98a -7.2670 116a 0.6459 2
98a -7.2670 117a 0.7486 1.6

183 singlet∆E (eV): 7.51Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 110a -0.3134 1.14
97a -7.3642 116a 0.6459 1.2
98a -7.2670 117a 0.7486 1.88
98a -7.2670 118a 0.7548 1.52
98a -7.2670 122a 1.0788 1
99a -7.1318 122a 1.0788 4.32
102a -6.6611 125a 1.4433 1.1
102a -6.6611 126a 1.5524 1.67
102a -6.6611 127a 1.6167 2.49
103a -6.5420 126a 1.5524 55.84

184 singlet∆E (eV): 7.51Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 110a -0.3134 2.34
97a -7.3642 115a 0.5805 1.38
97a -7.3642 117a 0.7486 3.53
97a -7.3642 118a 0.7548 9.1
97a -7.3642 122a 1.0788 1.19
98a -7.2670 115a 0.5805 1.05
98a -7.2670 116a 0.6459 2.42
98a -7.2670 117a 0.7486 6.32
98a -7.2670 118a 0.7548 2.37
98a -7.2670 119a 0.8927 6.16

185 singlet∆E (eV): 7.52Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 117a 0.7486 7.35
98a -7.2670 117a 0.7486 25.17
98a -7.2670 118a 0.7548 1.27
99a -7.1318 116a 0.6459 1.17
99a -7.1318 117a 0.7486 1.9
99a -7.1318 122a 1.0788 1.05
101a -6.6869 124a 1.2724 2.34
103a -6.5420 125a 1.4433 5.77
103a -6.5420 127a 1.6167 3.78
103a -6.5420 128a 1.8366 1.35

186 singlet∆E (eV): 7.54Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 107a -0.5752 13.19
92a -8.9975 108a -0.5228 3.44
92a -8.9975 109a -0.4076 8.36
92a -8.9975 110a -0.3134 9.85
93a -8.4822 110a -0.3134 2.19
96a -8.1253 112a 0.0803 9.1
97a -7.3642 116a 0.6459 1.15
97a -7.3642 118a 0.7548 5.14
99a -7.1318 119a 0.8927 3.7
99a -7.1318 120a 0.9836 1.9

187 singlet∆E (eV): 7.54Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 107a -0.5752 17.4
92a -8.9975 108a -0.5228 4.79
92a -8.9975 109a -0.4076 10.39
92a -8.9975 110a -0.3134 13.96
96a -8.1253 112a 0.0803 2.26
97a -7.3642 116a 0.6459 8.31
97a -7.3642 117a 0.7486 1.68
97a -7.3642 118a 0.7548 4.87
97a -7.3642 119a 0.8927 1.51
98a -7.2670 119a 0.8927 1.23

188 singlet∆E (eV): 7.55Osc. strength : 9.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 112a 0.0803 1.04
96a -8.1253 112a 0.0803 1.6
97a -7.3642 116a 0.6459 1.08
97a -7.3642 118a 0.7548 2.13
97a -7.3642 119a 0.8927 1.74
97a -7.3642 120a 0.9836 2.44
97a -7.3642 121a 1.0213 2.3
98a -7.2670 116a 0.6459 1.33
98a -7.2670 117a 0.7486 1.35
98a -7.2670 119a 0.8927 4.99

189 singlet∆E (eV): 7.56Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 107a -0.5752 2.25
95a -8.2241 111a -0.1358 1.14
96a -8.1253 112a 0.0803 40.84
96a -8.1253 114a 0.3427 1.25
96a -8.1253 116a 0.6459 1.07
97a -7.3642 118a 0.7548 6.91
97a -7.3642 119a 0.8927 1.6
97a -7.3642 121a 1.0213 2.25
99a -7.1318 122a 1.0788 1.61
100a -6.9641 124a 1.2724 1.15

190 singlet∆E (eV): 7.56Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 106a -0.8833 8.27
92a -8.9975 107a -0.5752 2.61
92a -8.9975 110a -0.3134 8.16
96a -8.1253 112a 0.0803 13.85
97a -7.3642 118a 0.7548 2.52
97a -7.3642 121a 1.0213 1.33
98a -7.2670 122a 1.0788 2.58
100a -6.9641 123a 1.2479 1.56
102a -6.6611 125a 1.4433 2.51
103a -6.5420 125a 1.4433 2.72

191 singlet∆E (eV): 7.57Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 105a -1.0806 1.17
92a -8.9975 106a -0.8833 13.91
92a -8.9975 107a -0.5752 4.77
92a -8.9975 110a -0.3134 9.91
93a -8.4822 110a -0.3134 1.25
96a -8.1253 112a 0.0803 7.61
98a -7.2670 118a 0.7548 1.64
98a -7.2670 122a 1.0788 1.38
99a -7.1318 121a 1.0213 1.53
99a -7.1318 122a 1.0788 1.43

192 singlet∆E (eV): 7.57Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 106a -0.8833 9.66
92a -8.9975 107a -0.5752 2.94
92a -8.9975 110a -0.3134 11.17
93a -8.4822 110a -0.3134 1.08
100a -6.9641 121a 1.0213 2.16
100a -6.9641 123a 1.2479 2.54
100a -6.9641 124a 1.2724 7.67
100a -6.9641 125a 1.4433 4.19
101a -6.6869 126a 1.5524 1.84
101a -6.6869 127a 1.6167 1.81

193 singlet∆E (eV): 7.58Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9975 106a -0.8833 3.52
92a -8.9975 107a -0.5752 5.43
92a -8.9975 109a -0.4076 1.29
96a -8.1253 112a 0.0803 5.57
97a -7.3642 118a 0.7548 1.12
97a -7.3642 119a 0.8927 2.24
97a -7.3642 121a 1.0213 2.23
98a -7.2670 122a 1.0788 6.53
99a -7.1318 125a 1.4433 2.55
100a -6.9641 121a 1.0213 2.37

194 singlet∆E (eV): 7.59Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 118a 0.7548 1.06
97a -7.3642 122a 1.0788 2.36
98a -7.2670 121a 1.0213 3.99
98a -7.2670 122a 1.0788 9.9
99a -7.1318 119a 0.8927 1.6
99a -7.1318 120a 0.9836 1.5
99a -7.1318 122a 1.0788 2.35
99a -7.1318 124a 1.2724 1.48
100a -6.9641 122a 1.0788 1.04
100a -6.9641 123a 1.2479 18.36

195 singlet∆E (eV): 7.59Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.1253 112a 0.0803 2.77
97a -7.3642 119a 0.8927 2.14
97a -7.3642 120a 0.9836 1.37
97a -7.3642 121a 1.0213 1.24
98a -7.2670 122a 1.0788 2.72
99a -7.1318 122a 1.0788 1.42
100a -6.9641 124a 1.2724 3.69
101a -6.6869 121a 1.0213 5.19
101a -6.6869 124a 1.2724 5.36
101a -6.6869 125a 1.4433 36.33

196 singlet∆E (eV): 7.60Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 119a 0.8927 3.73
97a -7.3642 120a 0.9836 2.74
97a -7.3642 121a 1.0213 1.32
98a -7.2670 120a 0.9836 1
98a -7.2670 121a 1.0213 3.77
99a -7.1318 119a 0.8927 3.06
99a -7.1318 120a 0.9836 4.14
99a -7.1318 122a 1.0788 1.16
99a -7.1318 123a 1.2479 4.95
100a -6.9641 123a 1.2479 4.49

197 singlet∆E (eV): 7.61Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 119a 0.8927 1.72
97a -7.3642 120a 0.9836 2.18
98a -7.2670 119a 0.8927 2.04
98a -7.2670 122a 1.0788 1.63
99a -7.1318 119a 0.8927 1.68
99a -7.1318 120a 0.9836 1.83
99a -7.1318 122a 1.0788 2.46
99a -7.1318 123a 1.2479 2.51
100a -6.9641 123a 1.2479 3.93
100a -6.9641 125a 1.4433 2.31

198 singlet∆E (eV): 7.62Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3642 119a 0.8927 2.56
97a -7.3642 120a 0.9836 1.51
98a -7.2670 121a 1.0213 3.49
98a -7.2670 122a 1.0788 2.9
99a -7.1318 120a 0.9836 3.22
99a -7.1318 121a 1.0213 1.13
99a -7.1318 123a 1.2479 1.88
99a -7.1318 124a 1.2724 1.29
100a -6.9641 124a 1.2724 7.57
100a -6.9641 125a 1.4433 1.65

199 singlet∆E (eV): 7.65Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2241 112a 0.0803 20.45
97a -7.3642 122a 1.0788 1.38
98a -7.2670 118a 0.7548 1.28
98a -7.2670 119a 0.8927 20.43
98a -7.2670 120a 0.9836 3.32
98a -7.2670 123a 1.2479 1.02
98a -7.2670 124a 1.2724 1.29
99a -7.1318 115a 0.5805 1.18
99a -7.1318 116a 0.6459 1.1
99a -7.1318 118a 0.7548 1.32

200 singlet∆E (eV): 7.66Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.4822 111a -0.1358 1.73
94a -8.3455 112a 0.0803 3.05
95a -8.2241 112a 0.0803 49.97
95a -8.2241 113a 0.2282 3.51
97a -7.3642 118a 0.7548 1.06
98a -7.2670 117a 0.7486 1.1
98a -7.2670 119a 0.8927 5.03
98a -7.2670 120a 0.9836 1.06
99a -7.1318 120a 0.9836 1.61
99a -7.1318 121a 1.0213 3.97

Final results

Total Energy -2313.6864263 Eh
Final Single Point Energy -2313.59694421
CPCM Dielectric -0.06007108 Eh
Nuclear Repulsion 2885.91980425 Eh

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