GENERAL INFO

Title: /Principal_dataset/3a 3a-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328898
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H9ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.758490
S2 C20 1.758268
Cl3 C11 1.739966
N4 C23 1.376725
N4 H27 1.009024
N4 H28 1.029137
N5 C17 1.367690
N5 H29 1.034139
N5 H30 1.008704
O6 C26 1.265293
O7 C16 1.268437
C8 C15 1.514334
C8 H31 1.097053
C8 C25 1.515275
C8 C12 1.518977
C9 C10 1.385460
C9 H32 1.083754
C9 C11 1.385039
C10 C12 1.393380
C10 H33 1.083874
C11 C13 1.382914
C12 C14 1.392235
C13 H34 1.083759
C13 C14 1.387304
C14 H35 1.083696
C15 C16 1.430005
C15 C17 1.390763
C16 N18 1.367027
C17 N19 1.348863
N18 C20 1.334550
N19 C20 1.341446
N21 C23 1.346497
N21 C22 1.342928
C22 N24 1.332795
C23 C25 1.391334
N24 C26 1.367420
C25 C26 1.428497

Solvation input

CPCM Dielectric -0.85368351Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2311.73135817 Eh
Nuclear Repulsion 2668.50594683 Eh
Electronic Energy -4980.23730500 Eh
One Electron Energy -8578.50364918 Eh
Two Electron Energy 3598.26634418 Eh
Potential Energy -4615.68409439 Eh
Kinetic Energy 2303.95273622 Eh
Virial Ratio 2.00337621

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x -0.67595 4.63622 3.96028
y -3.24029 4.03868 0.79839
z -0.52795 12.05904 11.53109
μ [Debye] 31.05651

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 -84.955766 0.00 0 0.0000
1 singlet -84.824288 3.58 28856 346.551 6.79E-03 8.65E-03 -5.53E-02 2.72E-01 2.78E-01
2 singlet -84.822699 3.62 29205 342.412 8.25E-03 2.97E-01 -6.19E-02 -2.21E-02 3.05E-01
3 singlet -84.816753 3.78 30510 327.766 2.19E-02 4.36E-01 -1.00E-01 -1.91E-01 4.86E-01
4 singlet -84.809877 3.97 32019 312.319 7.27E-02 2.79E-01 -1.12E-01 8.10E-01 8.64E-01
5 singlet -84.806325 4.07 32799 304.894 2.13E-03 4.99E-02 -5.60E-02 -1.25E-01 1.46E-01
6 singlet -84.805300 4.09 33023 302.818 3.96E-02 1.25E-01 6.09E-01 -8.90E-02 6.28E-01
7 singlet -84.804962 4.10 33098 302.139 3.68E-02 1.55E-01 5.69E-01 1.35E-01 6.05E-01
8 singlet -84.804236 4.12 33257 300.692 4.17E-02 -1.16E-01 -1.65E-01 -6.10E-01 6.43E-01
9 singlet -84.801044 4.21 33957 294.489 1.04E-02 2.09E-01 -1.92E-01 -1.42E-01 3.18E-01
10 singlet -84.800840 4.22 34002 294.100 1.66E-03 -4.74E-02 -7.34E-02 9.20E-02 1.27E-01
11 singlet -84.800383 4.23 34103 293.235 7.50E-04 3.29E-03 -3.55E-02 7.72E-02 8.50E-02
12 singlet -84.799897 4.24 34209 292.322 1.31E-02 -3.41E-01 9.62E-02 3.12E-02 3.55E-01
13 singlet -84.799670 4.25 34259 291.896 2.12E-02 -3.83E-01 1.74E-01 1.65E-01 4.52E-01
14 singlet -84.798282 4.29 34564 289.323 5.51E-01 2.13 -4.96E-01 -6.63E-01 2.29
15 singlet -84.796960 4.32 34854 286.916 3.68E-02 4.64E-01 9.39E-03 -3.63E-01 5.89E-01
16 singlet -84.794733 4.38 35343 282.947 3.25E-03 1.47E-01 -5.48E-02 -7.41E-02 1.74E-01
17 singlet -84.794303 4.39 35437 282.195 1.85E-03 -9.28E-02 -5.26E-02 -7.61E-02 1.31E-01
18 singlet -84.793615 4.41 35588 280.997 2.57E-02 -4.55E-01 1.59E-01 -7.00E-02 4.87E-01
19 singlet -84.793449 4.42 35624 280.710 2.85E-03 -1.47E-01 1.27E-03 6.88E-02 1.62E-01
20 singlet -84.791197 4.48 36119 276.868 9.30E-02 3.16E-01 -2.67E-02 8.64E-01 9.20E-01
21 singlet -84.788427 4.55 36727 272.285 1.51E-02 -1.24E-01 1.47E-01 3.14E-01 3.68E-01
22 singlet -84.788204 4.56 36776 271.922 3.45E-02 2.43E-01 4.99E-01 -2.12E-02 5.55E-01
23 singlet -84.787891 4.57 36844 271.415 1.74E-02 -4.96E-02 3.34E-01 2.03E-01 3.94E-01
24 singlet -84.786600 4.60 37128 269.344 3.16E-02 2.92E-01 -9.06E-02 4.32E-01 5.29E-01
25 singlet -84.785707 4.63 37324 267.929 3.21E-02 -6.58E-02 3.76E-02 -5.26E-01 5.32E-01
26 singlet -84.785608 4.63 37345 267.774 9.41E-03 2.75E-02 1.10E-01 -2.64E-01 2.88E-01
27 singlet -84.784716 4.65 37541 266.378 1.76E-03 5.43E-02 -1.00E-01 4.88E-02 1.24E-01
28 singlet -84.784005 4.67 37697 265.275 4.05E-03 1.76E-01 -3.18E-02 -5.75E-02 1.88E-01
29 singlet -84.782514 4.71 38024 262.992 2.10E-02 9.24E-02 -2.68E-01 3.18E-01 4.27E-01
30 singlet -84.781629 4.74 38219 261.656 3.20E-04 3.63E-02 5.76E-03 3.74E-02 5.25E-02
31 singlet -84.781327 4.75 38285 261.203 1.94E-02 -4.29E-02 -2.68E-01 3.05E-01 4.08E-01
32 singlet -84.780663 4.76 38431 260.212 9.04E-05 -1.59E-02 2.16E-02 7.08E-03 2.77E-02
33 singlet -84.779935 4.78 38590 259.134 6.33E-03 5.61E-02 -2.59E-02 -2.24E-01 2.32E-01
34 singlet -84.779678 4.79 38647 258.757 6.82E-03 -2.75E-02 8.90E-02 -2.22E-01 2.41E-01
35 singlet -84.779048 4.81 38785 257.834 7.49E-03 1.88E-01 1.42E-01 8.99E-02 2.52E-01
36 singlet -84.778472 4.82 38911 256.996 2.83E-02 -4.46E-01 -1.17E-01 -1.62E-01 4.89E-01
37 singlet -84.777989 4.84 39017 256.299 1.05E-02 1.15E-01 -1.56E-01 2.26E-01 2.98E-01
38 singlet -84.777629 4.85 39097 255.780 2.63E-02 -7.62E-02 8.10E-02 4.58E-01 4.71E-01
39 singlet -84.777381 4.85 39151 255.425 2.10E-02 -6.27E-02 -3.56E-01 2.14E-01 4.20E-01
40 singlet -84.776901 4.87 39256 254.740 8.28E-04 7.11E-02 2.63E-02 -3.44E-02 8.33E-02
41 singlet -84.776258 4.88 39397 253.827 2.85E-02 -1.61E-02 3.78E-01 3.08E-01 4.88E-01
42 singlet -84.775874 4.90 39482 253.285 3.91E-02 -1.25E-01 -1.72E-01 -5.29E-01 5.71E-01
43 singlet -84.774872 4.92 39701 251.882 1.33E-02 1.98E-01 -2.39E-01 1.17E-01 3.32E-01
44 singlet -84.774676 4.93 39745 251.609 6.69E-02 -7.05E-01 1.89E-01 1.44E-01 7.44E-01
45 singlet -84.773938 4.95 39906 250.589 1.46E-02 -1.89E-01 1.57E-01 2.45E-01 3.47E-01
46 singlet -84.773600 4.96 39981 250.123 1.03E-02 8.80E-02 1.40E-01 2.39E-01 2.91E-01
47 singlet -84.773016 4.97 40109 249.324 1.68E-02 -1.37E-02 -4.81E-02 -3.69E-01 3.72E-01
48 singlet -84.772579 4.98 40205 248.729 1.65E-02 1.52E-01 -1.67E-01 2.90E-01 3.68E-01
49 singlet -84.771199 5.02 40508 246.869 3.15E-02 1.69E-01 -1.20E-01 4.61E-01 5.06E-01
50 singlet -84.771084 5.03 40533 246.716 6.65E-02 6.53E-01 -5.26E-02 -3.31E-01 7.34E-01
51 singlet -84.770481 5.04 40665 245.912 1.32E-02 2.44E-02 -6.32E-02 -3.20E-01 3.27E-01
52 singlet -84.770105 5.05 40748 245.414 9.42E-02 8.04E-01 -2.33E-01 -2.42E-01 8.72E-01
53 singlet -84.769443 5.07 40893 244.542 1.02E-02 7.53E-02 -6.32E-02 2.69E-01 2.86E-01
54 singlet -84.769398 5.07 40903 244.484 2.33E-02 -3.85E-01 -3.17E-02 -1.96E-01 4.33E-01
55 singlet -84.769255 5.08 40934 244.297 1.05E-02 1.54E-01 -2.49E-02 2.45E-01 2.90E-01
56 singlet -84.769188 5.08 40949 244.209 1.14E-02 -9.91E-02 4.55E-03 2.86E-01 3.02E-01
57 singlet -84.768895 5.08 41013 243.825 1.49E-02 -1.69E-01 5.76E-02 2.96E-01 3.46E-01
58 singlet -84.767294 5.13 41365 241.754 1.07E-02 1.27E-01 -3.11E-02 -2.61E-01 2.92E-01
59 singlet -84.766593 5.15 41519 240.858 3.21E-02 2.49E-01 -2.08E-01 3.86E-01 5.04E-01
60 singlet -84.766305 5.16 41582 240.493 4.41E-02 -7.80E-02 -3.17E-01 -4.92E-01 5.91E-01
61 singlet -84.766033 5.16 41642 240.147 8.37E-03 -4.93E-02 -2.02E-01 1.51E-01 2.57E-01
62 singlet -84.765438 5.18 41772 239.397 1.46E-03 9.19E-02 4.82E-02 2.82E-02 1.07E-01
63 singlet -84.764773 5.20 41918 238.564 6.58E-03 2.01E-01 -9.73E-02 4.15E-02 2.27E-01
64 singlet -84.764145 5.21 42056 237.781 1.13E-03 8.30E-02 3.46E-02 2.82E-02 9.43E-02
65 singlet -84.763995 5.22 42089 237.595 6.08E-03 2.14E-01 1.85E-02 -3.77E-02 2.18E-01
66 singlet -84.763952 5.22 42098 237.543 1.47E-03 6.91E-02 5.13E-02 6.42E-02 1.07E-01
67 singlet -84.763722 5.23 42149 237.257 1.98E-02 2.35E-01 -2.87E-01 -1.29E-01 3.93E-01
68 singlet -84.763147 5.24 42275 236.550 1.71E-02 -2.71E-01 -1.98E-01 1.45E-01 3.65E-01
69 singlet -84.763121 5.24 42281 236.517 3.48E-03 -1.37E-01 4.40E-02 8.00E-02 1.64E-01
70 singlet -84.762682 5.25 42377 235.980 3.29E-03 9.02E-03 1.41E-01 7.48E-02 1.59E-01
71 singlet -84.761998 5.27 42527 235.147 8.27E-03 4.10E-03 -1.98E-01 -1.57E-01 2.53E-01
72 singlet -84.761670 5.28 42599 234.749 1.98E-02 -2.42E-01 5.21E-02 -3.02E-01 3.91E-01
73 singlet -84.760965 5.30 42754 233.900 8.87E-03 -8.36E-02 1.12E-01 -2.20E-01 2.61E-01
74 singlet -84.760546 5.31 42846 233.398 3.04E-02 3.08E-01 2.33E-01 2.90E-01 4.83E-01
75 singlet -84.760299 5.32 42900 233.103 6.02E-03 4.42E-02 -2.10E-01 8.05E-03 2.14E-01
76 singlet -84.759924 5.33 42982 232.656 2.03E-02 -3.29E-01 -1.20E-01 1.81E-01 3.95E-01
77 singlet -84.759904 5.33 42987 232.633 1.38E-03 5.38E-03 8.89E-03 1.02E-01 1.03E-01
78 singlet -84.759431 5.34 43090 232.073 3.42E-02 2.59E-01 4.38E-01 4.17E-02 5.11E-01
79 singlet -84.758607 5.36 43271 231.102 2.46E-02 3.21E-01 1.16E-01 2.66E-01 4.33E-01
80 singlet -84.758480 5.37 43299 230.954 3.41E-02 5.07E-01 -3.33E-02 -3.05E-02 5.09E-01
81 singlet -84.758369 5.37 43323 230.824 2.54E-02 -1.37E-01 -4.15E-01 4.15E-02 4.39E-01
82 singlet -84.758067 5.38 43390 230.471 1.61E-02 -1.00E-01 -8.55E-02 -3.24E-01 3.50E-01
83 singlet -84.757864 5.39 43434 230.234 1.05E-03 5.81E-03 -3.13E-02 -8.34E-02 8.92E-02
84 singlet -84.757377 5.40 43541 229.670 4.45E-03 1.69E-01 6.92E-02 1.67E-02 1.83E-01
85 singlet -84.757041 5.41 43615 229.281 2.35E-03 3.84E-02 -1.27E-01 1.11E-03 1.33E-01
86 singlet -84.756946 5.41 43636 229.172 4.08E-03 1.19E-01 -2.49E-03 -1.28E-01 1.75E-01
87 singlet -84.756401 5.42 43756 228.545 5.14E-03 8.14E-02 -1.13E-01 1.38E-01 1.96E-01
88 singlet -84.756330 5.43 43771 228.464 4.32E-03 1.55E-01 -5.49E-02 -7.34E-02 1.80E-01
89 singlet -84.756084 5.43 43825 228.183 1.46E-02 2.23E-01 2.07E-01 -1.30E-01 3.32E-01
90 singlet -84.755744 5.44 43900 227.795 9.32E-03 2.14E-01 1.23E-01 9.35E-02 2.64E-01
91 singlet -84.755230 5.46 44012 227.211 1.15E-02 -2.93E-01 -2.01E-02 -1.50E-02 2.94E-01
92 singlet -84.754979 5.46 44067 226.927 8.11E-03 2.24E-01 9.53E-02 -3.68E-02 2.46E-01
93 singlet -84.754819 5.47 44103 226.746 1.43E-02 -1.10E-01 -2.54E-01 -1.73E-01 3.26E-01
94 singlet -84.754341 5.48 44208 226.207 2.92E-03 7.88E-02 1.16E-01 4.40E-02 1.47E-01
95 singlet -84.754160 5.49 44247 226.005 1.54E-02 -1.44E-01 -8.46E-02 2.94E-01 3.38E-01
96 singlet -84.753617 5.50 44366 225.398 3.52E-03 2.96E-02 1.46E-01 6.21E-02 1.61E-01
97 singlet -84.753347 5.51 44426 225.097 3.41E-03 -9.17E-02 -1.18E-01 -5.25E-02 1.59E-01
98 singlet -84.752621 5.53 44585 224.293 1.01E-03 -8.45E-02 1.90E-02 -2.06E-03 8.67E-02
99 singlet -84.752307 5.54 44654 223.946 1.34E-02 -2.91E-02 2.95E-01 1.04E-01 3.14E-01
100 singlet -84.752011 5.54 44719 223.622 1.63E-02 3.00E-01 -1.25E-02 1.73E-01 3.46E-01
101 singlet -84.751715 5.55 44784 223.297 3.94E-03 -4.04E-02 1.33E-01 9.82E-02 1.70E-01
102 singlet -84.751504 5.56 44830 223.066 5.53E-03 -1.96E-01 -4.66E-02 -4.87E-03 2.01E-01
103 singlet -84.750962 5.57 44949 222.476 7.48E-03 2.31E-01 3.02E-02 -1.79E-02 2.34E-01
104 singlet -84.750701 5.58 45006 222.193 5.66E-03 8.69E-02 -7.40E-03 1.83E-01 2.03E-01
105 singlet -84.750542 5.58 45041 222.020 5.85E-03 -1.27E-01 -1.02E-01 -1.25E-01 2.06E-01
106 singlet -84.750255 5.59 45104 221.710 7.93E-03 -3.73E-03 1.03E-02 2.40E-01 2.40E-01
107 singlet -84.749940 5.60 45174 221.371 6.88E-03 1.10E-01 1.20E-01 -1.53E-01 2.24E-01
108 singlet -84.749617 5.61 45244 221.024 3.50E-02 -3.08E-01 -3.86E-01 1.03E-01 5.05E-01
109 singlet -84.749321 5.62 45309 220.707 9.41E-04 6.50E-02 3.25E-02 -3.94E-02 8.27E-02
110 singlet -84.748951 5.63 45391 220.312 4.03E-03 -1.63E-01 -4.13E-02 2.86E-02 1.71E-01
111 singlet -84.748514 5.64 45487 219.847 5.80E-03 8.35E-02 -1.17E-01 -1.45E-01 2.04E-01
112 singlet -84.748398 5.64 45512 219.725 5.54E-02 5.96E-01 1.68E-01 -1.28E-01 6.33E-01
113 singlet -84.747883 5.66 45625 219.181 8.84E-03 2.31E-01 -1.01E-01 -1.02E-02 2.52E-01
114 singlet -84.747518 5.67 45705 218.796 2.42E-02 -4.10E-01 6.73E-02 4.30E-02 4.17E-01
115 singlet -84.747264 5.67 45761 218.530 1.93E-03 3.20E-03 9.00E-02 -7.61E-02 1.18E-01
116 singlet -84.746964 5.68 45827 218.216 5.45E-02 4.87E-01 -2.59E-01 -2.96E-01 6.26E-01
117 singlet -84.746810 5.69 45860 218.055 2.54E-02 -3.09E-01 2.21E-01 1.95E-01 4.27E-01
118 singlet -84.746050 5.71 46027 217.265 3.23E-02 -4.68E-01 1.07E-01 1.24E-02 4.80E-01
119 singlet -84.745746 5.71 46094 216.950 1.93E-03 -2.45E-02 3.81E-02 -1.08E-01 1.17E-01
120 singlet -84.745650 5.72 46115 216.852 2.37E-03 7.73E-02 -6.74E-02 -8.03E-02 1.30E-01
121 singlet -84.745318 5.73 46188 216.509 1.36E-02 -1.29E-01 -8.16E-02 -2.71E-01 3.12E-01
122 singlet -84.744856 5.74 46289 216.035 5.53E-03 1.02E-01 -2.73E-02 1.67E-01 1.98E-01
123 singlet -84.744755 5.74 46312 215.931 3.05E-02 -4.02E-01 -1.19E-01 -2.00E-01 4.65E-01
124 singlet -84.744485 5.75 46371 215.655 1.83E-03 2.90E-04 1.13E-01 -6.53E-03 1.14E-01
125 singlet -84.744073 5.76 46461 215.236 5.58E-03 -1.57E-01 1.21E-01 1.21E-02 1.98E-01
126 singlet -84.743591 5.77 46567 214.747 9.77E-03 2.33E-02 1.59E-01 -2.07E-01 2.62E-01
127 singlet -84.743507 5.78 46585 214.661 1.13E-02 -2.62E-01 1.02E-02 1.05E-01 2.83E-01
128 singlet -84.743106 5.79 46673 214.257 1.16E-02 2.84E-01 2.00E-03 3.27E-02 2.86E-01
129 singlet -84.742802 5.79 46740 213.951 2.50E-02 -3.63E-01 4.98E-02 2.03E-01 4.19E-01
130 singlet -84.742364 5.81 46836 213.512 6.08E-03 1.96E-01 5.30E-02 -3.89E-02 2.06E-01
131 singlet -84.742011 5.82 46914 213.160 2.87E-03 -9.79E-02 -1.02E-01 2.39E-03 1.42E-01
132 singlet -84.741962 5.82 46924 213.111 1.03E-02 1.68E-01 2.01E-01 -6.19E-02 2.70E-01
133 singlet -84.741888 5.82 46941 213.037 4.19E-03 5.41E-02 -1.47E-01 -6.88E-02 1.71E-01
134 singlet -84.741698 5.83 46982 212.848 1.20E-02 -4.47E-02 -2.50E-01 1.39E-01 2.90E-01
135 singlet -84.741081 5.84 47118 212.236 1.56E-02 3.77E-02 2.63E-01 -1.94E-01 3.30E-01
136 singlet -84.740779 5.85 47184 211.938 1.22E-03 9.21E-02 -4.93E-03 5.64E-03 9.25E-02
137 singlet -84.740648 5.85 47213 211.809 1.32E-02 -2.78E-01 2.14E-02 -1.18E-01 3.03E-01
138 singlet -84.740246 5.86 47301 211.414 1.34E-02 -2.89E-01 -8.86E-02 4.68E-02 3.06E-01
139 singlet -84.740167 5.87 47318 211.337 5.67E-03 -5.37E-02 -6.59E-02 -1.79E-01 1.98E-01
140 singlet -84.739980 5.87 47359 211.153 2.26E-02 -3.49E-01 1.16E-01 1.47E-01 3.96E-01
141 singlet -84.739691 5.88 47423 210.871 1.48E-02 7.48E-02 2.78E-01 -1.40E-01 3.20E-01
142 singlet -84.739546 5.88 47455 210.730 7.38E-02 2.40E-01 -6.69E-01 -7.76E-02 7.15E-01
143 singlet -84.739232 5.89 47524 210.424 4.16E-03 8.31E-02 1.80E-02 1.46E-01 1.69E-01
144 singlet -84.738970 5.90 47581 210.169 7.30E-03 7.50E-02 1.29E-01 -1.67E-01 2.24E-01
145 singlet -84.738814 5.90 47615 210.018 1.66E-02 2.23E-01 2.45E-01 -6.69E-02 3.38E-01
146 singlet -84.738319 5.92 47724 209.541 9.09E-03 1.28E-01 -9.52E-02 1.92E-01 2.50E-01
147 singlet -84.737500 5.94 47904 208.754 2.44E-02 -3.50E-01 4.62E-02 2.06E-01 4.09E-01
148 singlet -84.737273 5.95 47953 208.538 9.13E-02 -2.63E-01 -3.37E-02 -7.45E-01 7.91E-01
149 singlet -84.737135 5.95 47984 208.405 2.29E-02 -1.79E-01 3.53E-01 -5.90E-04 3.96E-01
150 singlet -84.736596 5.96 48102 207.893 1.11E-02 2.26E-01 1.11E-01 1.13E-01 2.76E-01
151 singlet -84.736334 5.97 48160 207.645 6.82E-03 -8.26E-02 -4.19E-02 1.95E-01 2.15E-01
152 singlet -84.736052 5.98 48221 207.379 5.08E-02 2.66E-01 -1.66E-02 -5.25E-01 5.89E-01
153 singlet -84.735736 5.99 48291 207.080 1.70E-02 1.92E-02 1.37E-01 3.10E-01 3.40E-01
154 singlet -84.735480 5.99 48347 206.840 1.14E-02 2.10E-01 1.02E-01 1.50E-01 2.78E-01
155 singlet -84.735380 6.00 48369 206.746 1.09E-02 -2.25E-01 -1.54E-01 -2.33E-03 2.73E-01
156 singlet -84.734817 6.01 48493 206.219 1.73E-02 -2.58E-01 1.48E-01 -1.70E-01 3.43E-01
157 singlet -84.734736 6.01 48510 206.143 5.33E-03 -6.71E-02 9.20E-02 1.52E-01 1.90E-01
158 singlet -84.734383 6.02 48588 205.815 1.63E-03 -6.15E-02 7.53E-02 -4.04E-02 1.05E-01
159 singlet -84.734356 6.02 48594 205.790 2.31E-02 1.70E-01 -3.47E-01 -8.51E-02 3.96E-01
160 singlet -84.733989 6.03 48674 205.450 1.20E-02 1.77E-01 -1.23E-01 -1.86E-01 2.85E-01
161 singlet -84.733633 6.04 48753 205.120 2.10E-02 3.11E-01 1.53E-02 -2.10E-01 3.76E-01
162 singlet -84.733398 6.05 48804 204.904 2.55E-02 -2.77E-01 -2.64E-01 -1.59E-01 4.15E-01
163 singlet -84.732943 6.06 48904 204.485 8.16E-03 2.18E-01 7.71E-02 -3.42E-02 2.34E-01
164 singlet -84.732790 6.07 48938 204.344 1.76E-02 2.63E-01 1.76E-01 -1.34E-01 3.44E-01
165 singlet -84.732595 6.07 48980 204.166 4.40E-03 1.24E-01 -1.19E-01 6.93E-03 1.72E-01
166 singlet -84.732367 6.08 49030 203.958 6.87E-03 7.86E-02 1.92E-01 -5.45E-02 2.14E-01
167 singlet -84.732351 6.08 49034 203.943 7.55E-03 -8.74E-02 1.87E-01 8.81E-02 2.25E-01
168 singlet -84.731916 6.09 49129 203.546 1.45E-02 -5.27E-02 -1.81E-01 -2.49E-01 3.12E-01
169 singlet -84.731209 6.11 49284 202.906 1.03E-02 1.88E-01 1.16E-01 -1.41E-01 2.63E-01
170 singlet -84.731021 6.12 49326 202.736 6.68E-03 5.99E-02 -1.79E-02 -2.01E-01 2.11E-01
171 singlet -84.730753 6.12 49385 202.495 1.74E-03 8.41E-02 4.18E-02 5.31E-02 1.07E-01
172 singlet -84.730452 6.13 49451 202.224 5.49E-03 1.73E-01 3.32E-02 7.30E-02 1.91E-01
173 singlet -84.730335 6.13 49476 202.119 2.85E-02 2.08E-01 3.68E-01 1.01E-01 4.35E-01
174 singlet -84.730214 6.14 49503 202.011 1.51E-03 2.87E-02 7.69E-02 -5.75E-02 1.00E-01
175 singlet -84.729940 6.14 49563 201.766 2.69E-03 -4.31E-02 -1.10E-01 6.11E-02 1.33E-01
176 singlet -84.729449 6.16 49671 201.328 1.84E-02 -1.08E-01 -2.72E-01 1.90E-01 3.49E-01
177 singlet -84.729293 6.16 49705 201.189 1.79E-02 -1.58E-01 -1.63E-01 2.59E-01 3.45E-01
178 singlet -84.729140 6.17 49739 201.053 7.51E-03 2.69E-02 -2.15E-01 -4.98E-02 2.23E-01
179 singlet -84.728969 6.17 49776 200.902 2.62E-02 3.68E-01 1.89E-01 4.35E-02 4.16E-01
180 singlet -84.728648 6.18 49846 200.618 7.58E-03 1.46E-01 1.02E-01 1.34E-01 2.23E-01
181 singlet -84.728443 6.19 49892 200.437 4.37E-02 -3.00E-01 5.35E-02 4.42E-01 5.37E-01
182 singlet -84.728268 6.19 49930 200.283 6.39E-02 -5.20E-01 2.45E-01 -3.01E-01 6.49E-01
183 singlet -84.727900 6.20 50011 199.959 1.27E-02 -2.41E-01 -1.39E-01 -7.73E-02 2.89E-01
184 singlet -84.727747 6.20 50044 199.825 2.02E-02 1.08E-02 3.07E-01 1.96E-01 3.65E-01
185 singlet -84.727482 6.21 50102 199.593 2.03E-02 -2.27E-01 2.16E-01 1.86E-01 3.65E-01
186 singlet -84.726781 6.23 50256 198.982 4.85E-02 1.90E-01 -4.68E-01 -2.48E-01 5.63E-01
187 singlet -84.726521 6.24 50313 198.756 9.36E-02 2.45E-02 7.28E-01 2.86E-01 7.82E-01
188 singlet -84.726306 6.24 50360 198.571 6.18E-02 -4.64E-01 -4.00E-01 -1.67E-01 6.35E-01
189 singlet -84.726139 6.25 50397 198.426 2.36E-02 4.20E-02 2.74E-01 -2.78E-01 3.93E-01
190 singlet -84.725845 6.26 50462 198.172 4.31E-03 1.56E-01 6.04E-02 9.39E-03 1.67E-01
191 singlet -84.725710 6.26 50491 198.056 4.25E-03 -9.46E-02 -4.54E-02 -1.29E-01 1.66E-01
192 singlet -84.725385 6.27 50563 197.776 6.63E-02 3.85E-01 5.30E-01 4.75E-02 6.57E-01
193 singlet -84.725196 6.27 50604 197.614 1.00E-02 2.13E-01 1.23E-01 -6.73E-02 2.55E-01
194 singlet -84.725031 6.28 50640 197.473 3.27E-02 -1.55E-01 -4.22E-01 9.81E-02 4.61E-01
195 singlet -84.724922 6.28 50664 197.379 7.69E-03 -7.67E-02 -1.85E-01 9.90E-02 2.23E-01
196 singlet -84.724104 6.30 50844 196.683 4.32E-02 -1.03E-01 -2.51E-01 -4.54E-01 5.29E-01
197 singlet -84.724022 6.31 50862 196.613 1.63E-02 2.45E-02 -2.36E-01 -2.21E-01 3.25E-01
198 singlet -84.723672 6.32 50939 196.317 1.82E-02 -1.70E-01 -2.97E-01 -1.26E-02 3.43E-01
199 singlet -84.723475 6.32 50982 196.150 1.33E-02 1.91E-02 2.43E-01 1.62E-01 2.93E-01
200 singlet -84.723434 6.32 50991 196.115 3.75E-03 8.70E-04 -1.55E-01 -7.34E-03 1.55E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.58Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 105a -0.0075 2.05
104a -4.3209 105a -0.0075 97.4

2 singlet∆E (eV): 3.62Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 106a 0.0455 2.23
104a -4.3209 106a 0.0455 96.62

3 singlet∆E (eV): 3.78Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.7169 108a 0.4632 3.86
103a -4.7169 109a 0.4888 1.18
104a -4.3209 107a 0.1988 83.88
104a -4.3209 108a 0.4632 1.1
104a -4.3209 109a 0.4888 6.35

4 singlet∆E (eV): 3.97Osc. strength : 7.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 107a 0.1988 2.5
103a -4.7169 106a 0.0455 2.03
103a -4.7169 107a 0.1988 21
103a -4.7169 108a 0.4632 1.42
103a -4.7169 109a 0.4888 3.18
104a -4.3209 108a 0.4632 49.91
104a -4.3209 109a 0.4888 11.17
104a -4.3209 113a 0.8531 1.1

5 singlet∆E (eV): 4.07Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 105a -0.0075 1.71
101a -4.7462 105a -0.0075 6.17
102a -4.7336 105a -0.0075 3.16
103a -4.7169 105a -0.0075 84.78

6 singlet∆E (eV): 4.09Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7336 106a 0.0455 5.67
102a -4.7336 107a 0.1988 41.37
102a -4.7336 108a 0.4632 11.2
102a -4.7336 109a 0.4888 28.98
102a -4.7336 112a 0.8079 2.24
102a -4.7336 113a 0.8531 3.08
102a -4.7336 114a 0.9276 2.55

7 singlet∆E (eV): 4.10Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 105a -0.0075 5.7
101a -4.7462 106a 0.0455 4.47
101a -4.7462 107a 0.1988 31.41
101a -4.7462 108a 0.4632 34.48
101a -4.7462 110a 0.7169 3.2
101a -4.7462 113a 0.8531 2.7
101a -4.7462 114a 0.9276 2.49
103a -4.7169 107a 0.1988 5.44
103a -4.7169 108a 0.4632 5.3

8 singlet∆E (eV): 4.12Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8043 106a 0.0455 1.03
99a -5.4872 106a 0.0455 1.73
101a -4.7462 106a 0.0455 6.46
102a -4.7336 106a 0.0455 2.41
103a -4.7169 106a 0.0455 82.63
103a -4.7169 107a 0.1988 1.8

9 singlet∆E (eV): 4.21Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 107a 0.1988 2.28
101a -4.7462 105a -0.0075 1.51
101a -4.7462 108a 0.4632 1.05
103a -4.7169 108a 0.4632 4.68
103a -4.7169 109a 0.4888 1.54
103a -4.7169 113a 0.8531 2.36
104a -4.3209 107a 0.1988 10.38
104a -4.3209 108a 0.4632 12.57
104a -4.3209 109a 0.4888 48.2
104a -4.3209 110a 0.7169 1.76

10 singlet∆E (eV): 4.22Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 105a -0.0075 46.34
101a -4.7462 106a 0.0455 12.19
101a -4.7462 107a 0.1988 4.79
101a -4.7462 108a 0.4632 1.68
101a -4.7462 112a 0.8079 4.97
101a -4.7462 115a 1.1055 1.75
101a -4.7462 116a 1.1670 1.25
102a -4.7336 105a -0.0075 9.09
103a -4.7169 105a -0.0075 6.45
103a -4.7169 108a 0.4632 1.06

11 singlet∆E (eV): 4.23Osc. strength : 7.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 105a -0.0075 4.31
101a -4.7462 106a 0.0455 4.99
101a -4.7462 112a 0.8079 1.18
102a -4.7336 105a -0.0075 83.63
103a -4.7169 105a -0.0075 1.51

12 singlet∆E (eV): 4.24Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 105a -0.0075 19.65
101a -4.7462 106a 0.0455 19.18
101a -4.7462 112a 0.8079 1.57
101a -4.7462 115a 1.1055 1.42
102a -4.7336 106a 0.0455 31.93
102a -4.7336 107a 0.1988 1.79
102a -4.7336 112a 0.8079 3.64
102a -4.7336 115a 1.1055 1.53
102a -4.7336 116a 1.1670 1.14
103a -4.7169 105a -0.0075 1.38

13 singlet∆E (eV): 4.25Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 105a -0.0075 13.77
101a -4.7462 106a 0.0455 26.37
101a -4.7462 112a 0.8079 2.71
102a -4.7336 105a -0.0075 2.24
102a -4.7336 106a 0.0455 32.68
102a -4.7336 107a 0.1988 1.87
102a -4.7336 112a 0.8079 3.89
102a -4.7336 115a 1.1055 1.89
102a -4.7336 116a 1.1670 1.29
104a -4.3209 112a 0.8079 1.79

14 singlet∆E (eV): 4.29Osc. strength : 5.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7336 106a 0.0455 6.1
103a -4.7169 108a 0.4632 1.76
103a -4.7169 115a 1.1055 1.82
103a -4.7169 116a 1.1670 1.41
104a -4.3209 111a 0.7787 16.89
104a -4.3209 112a 0.8079 55.5
104a -4.3209 113a 0.8531 2.08
104a -4.3209 114a 0.9276 4.61

15 singlet∆E (eV): 4.32Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 107a 0.1988 2.02
100a -5.2684 108a 0.4632 1.19
101a -4.7462 107a 0.1988 1.03
101a -4.7462 108a 0.4632 1.28
103a -4.7169 107a 0.1988 4.57
103a -4.7169 108a 0.4632 6.95
104a -4.3209 108a 0.4632 12.4
104a -4.3209 109a 0.4888 3.11
104a -4.3209 110a 0.7169 50.81
104a -4.3209 112a 0.8079 1.19

16 singlet∆E (eV): 4.38Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 107a 0.1988 5.89
102a -4.7336 107a 0.1988 1.57
103a -4.7169 107a 0.1988 48.05
103a -4.7169 109a 0.4888 2.92
104a -4.3209 108a 0.4632 14.06
104a -4.3209 109a 0.4888 14.22
104a -4.3209 110a 0.7169 3.23
104a -4.3209 114a 0.9276 2.68

17 singlet∆E (eV): 4.39Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7336 106a 0.0455 16.43
102a -4.7336 111a 0.7787 4.7
102a -4.7336 112a 0.8079 19.3
102a -4.7336 113a 0.8531 6.91
102a -4.7336 114a 0.9276 6.89
102a -4.7336 115a 1.1055 9.71
102a -4.7336 116a 1.1670 6.31
103a -4.7169 108a 0.4632 2.21
104a -4.3209 110a 0.7169 7.2
104a -4.3209 114a 0.9276 5.61

18 singlet∆E (eV): 4.41Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 107a 0.1988 1.8
101a -4.7462 106a 0.0455 5.51
101a -4.7462 111a 0.7787 1.57
101a -4.7462 112a 0.8079 4.8
101a -4.7462 114a 0.9276 2.89
101a -4.7462 115a 1.1055 2.42
101a -4.7462 116a 1.1670 1.56
102a -4.7336 106a 0.0455 2.27
102a -4.7336 111a 0.7787 1.02
102a -4.7336 112a 0.8079 4.44

19 singlet∆E (eV): 4.42Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 106a 0.0455 17.04
101a -4.7462 108a 0.4632 1.49
101a -4.7462 111a 0.7787 5.88
101a -4.7462 112a 0.8079 19.81
101a -4.7462 114a 0.9276 8.34
101a -4.7462 115a 1.1055 6.83
101a -4.7462 116a 1.1670 3.23
102a -4.7336 112a 0.8079 1.16
103a -4.7169 106a 0.0455 1.6
103a -4.7169 112a 0.8079 1.13

20 singlet∆E (eV): 4.48Osc. strength : 9.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 108a 0.4632 1.8
103a -4.7169 107a 0.1988 2.03
103a -4.7169 108a 0.4632 3.07
103a -4.7169 109a 0.4888 8.25
103a -4.7169 110a 0.7169 1.52
103a -4.7169 111a 0.7787 3.98
103a -4.7169 114a 0.9276 4.79
104a -4.3209 108a 0.4632 1.27
104a -4.3209 109a 0.4888 1.14
104a -4.3209 110a 0.7169 1.03

21 singlet∆E (eV): 4.55Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 107a 0.1988 3.37
102a -4.7336 107a 0.1988 5.95
102a -4.7336 109a 0.4888 1.66
102a -4.7336 112a 0.8079 1.44
104a -4.3209 109a 0.4888 1.35
104a -4.3209 111a 0.7787 31.65
104a -4.3209 112a 0.8079 8.62
104a -4.3209 115a 1.1055 22.38
104a -4.3209 116a 1.1670 4.83
104a -4.3209 118a 1.2471 3.52

22 singlet∆E (eV): 4.56Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 107a 0.1988 3.78
101a -4.7462 108a 0.4632 2.46
101a -4.7462 113a 0.8531 1.05
102a -4.7336 107a 0.1988 36
102a -4.7336 108a 0.4632 4.85
102a -4.7336 109a 0.4888 12.38
102a -4.7336 112a 0.8079 7.3
102a -4.7336 113a 0.8531 5.65
102a -4.7336 114a 0.9276 6.1
102a -4.7336 117a 1.1884 2.1

23 singlet∆E (eV): 4.57Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 107a 0.1988 36.68
101a -4.7462 108a 0.4632 13.29
101a -4.7462 110a 0.7169 2.53
101a -4.7462 112a 0.8079 4.44
101a -4.7462 113a 0.8531 6.1
101a -4.7462 114a 0.9276 4.98
101a -4.7462 116a 1.1670 1.93
101a -4.7462 119a 1.3501 2.32
102a -4.7336 107a 0.1988 2.43
102a -4.7336 109a 0.4888 1.04

24 singlet∆E (eV): 4.60Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 112a 0.8079 1.04
103a -4.7169 110a 0.7169 1.11
103a -4.7169 111a 0.7787 1.32
103a -4.7169 112a 0.8079 5.6
104a -4.3209 109a 0.4888 2.66
104a -4.3209 111a 0.7787 21.48
104a -4.3209 112a 0.8079 2.77
104a -4.3209 114a 0.9276 1.79
104a -4.3209 115a 1.1055 41.31
104a -4.3209 117a 1.1884 3.83

25 singlet∆E (eV): 4.63Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 105a -0.0075 1.61
100a -5.2684 105a -0.0075 35.33
100a -5.2684 108a 0.4632 1.22
101a -4.7462 112a 0.8079 1.17
103a -4.7169 108a 0.4632 3.87
103a -4.7169 111a 0.7787 2
103a -4.7169 112a 0.8079 9.41
104a -4.3209 111a 0.7787 2.4
104a -4.3209 114a 0.9276 4.94
104a -4.3209 116a 1.1670 18.12

26 singlet∆E (eV): 4.63Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 105a -0.0075 4.26
100a -5.2684 105a -0.0075 52.95
100a -5.2684 106a 0.0455 1.61
103a -4.7169 108a 0.4632 2
103a -4.7169 111a 0.7787 1.67
103a -4.7169 112a 0.8079 7.57
104a -4.3209 105a -0.0075 1.18
104a -4.3209 111a 0.7787 2.14
104a -4.3209 114a 0.9276 1.69
104a -4.3209 115a 1.1055 1.31

27 singlet∆E (eV): 4.65Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 107a 0.1988 1.98
101a -4.7462 108a 0.4632 3.26
103a -4.7169 108a 0.4632 23.37
103a -4.7169 110a 0.7169 8.69
103a -4.7169 113a 0.8531 2.95
103a -4.7169 119a 1.3501 1.27
104a -4.3209 107a 0.1988 1.32
104a -4.3209 112a 0.8079 8.17
104a -4.3209 114a 0.9276 20.89
104a -4.3209 115a 1.1055 1.6

28 singlet∆E (eV): 4.67Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 106a 0.0455 3.27
100a -5.2684 106a 0.0455 85.52
104a -4.3209 106a 0.0455 2.01

29 singlet∆E (eV): 4.71Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 107a 0.1988 2.8
101a -4.7462 109a 0.4888 1.36
101a -4.7462 110a 0.7169 1.11
102a -4.7336 109a 0.4888 1.34
102a -4.7336 110a 0.7169 1.23
103a -4.7169 107a 0.1988 1.98
103a -4.7169 109a 0.4888 39.66
103a -4.7169 110a 0.7169 7.45
103a -4.7169 114a 0.9276 2.21
103a -4.7169 118a 1.2471 1.66

30 singlet∆E (eV): 4.74Osc. strength : 3.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7336 108a 0.4632 64.18
102a -4.7336 109a 0.4888 15.68
102a -4.7336 111a 0.7787 3.49
102a -4.7336 113a 0.8531 4.74
102a -4.7336 118a 1.2471 1.95
103a -4.7169 108a 0.4632 1.76
103a -4.7169 109a 0.4888 1.78

31 singlet∆E (eV): 4.75Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 107a 0.1988 1.04
101a -4.7462 109a 0.4888 1.07
101a -4.7462 110a 0.7169 3.04
103a -4.7169 107a 0.1988 1.38
103a -4.7169 108a 0.4632 7.7
103a -4.7169 109a 0.4888 18.8
103a -4.7169 110a 0.7169 9.09
103a -4.7169 111a 0.7787 1.64
103a -4.7169 116a 1.1670 1.42
104a -4.3209 113a 0.8531 18.81

32 singlet∆E (eV): 4.76Osc. strength : 9.04E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 108a 0.4632 1.97
101a -4.7462 109a 0.4888 66.76
101a -4.7462 110a 0.7169 4.93
101a -4.7462 111a 0.7787 6.16
101a -4.7462 114a 0.9276 3.71
101a -4.7462 118a 1.2471 1.62
103a -4.7169 110a 0.7169 3.88

33 singlet∆E (eV): 4.78Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 105a -0.0075 84.26
99a -5.4872 106a 0.0455 3.1
100a -5.2684 105a -0.0075 5.55
100a -5.2684 107a 0.1988 1
103a -4.7169 105a -0.0075 1.51

34 singlet∆E (eV): 4.79Osc. strength : 6.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 105a -0.0075 4.63
99a -5.4872 106a 0.0455 36.81
99a -5.4872 109a 0.4888 1.01
100a -5.2684 106a 0.0455 1.97
100a -5.2684 107a 0.1988 15.07
101a -4.7462 108a 0.4632 1.21
101a -4.7462 109a 0.4888 2.25
101a -4.7462 110a 0.7169 2.93
103a -4.7169 108a 0.4632 3.38
103a -4.7169 109a 0.4888 3.15

35 singlet∆E (eV): 4.81Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 106a 0.0455 10.5
101a -4.7462 107a 0.1988 2.54
101a -4.7462 108a 0.4632 19.61
101a -4.7462 109a 0.4888 6.14
101a -4.7462 110a 0.7169 16.85
101a -4.7462 112a 0.8079 1.4
101a -4.7462 113a 0.8531 5.31
101a -4.7462 114a 0.9276 3.09
101a -4.7462 116a 1.1670 1.92
101a -4.7462 117a 1.1884 2.2

36 singlet∆E (eV): 4.82Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 108a 0.4632 1.51
100a -5.2684 107a 0.1988 16.56
100a -5.2684 112a 0.8079 1.07
101a -4.7462 108a 0.4632 2.76
101a -4.7462 110a 0.7169 3.5
102a -4.7336 110a 0.7169 2.67
103a -4.7169 108a 0.4632 1.78
103a -4.7169 109a 0.4888 1.55
103a -4.7169 110a 0.7169 7.3
103a -4.7169 112a 0.8079 2.16

37 singlet∆E (eV): 4.84Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 106a 0.0455 2.82
99a -5.4872 107a 0.1988 2.35
100a -5.2684 107a 0.1988 12.3
100a -5.2684 108a 0.4632 1.86
101a -4.7462 110a 0.7169 2.44
102a -4.7336 109a 0.4888 3.44
102a -4.7336 110a 0.7169 12.43
102a -4.7336 112a 0.8079 1.72
102a -4.7336 114a 0.9276 4.9
102a -4.7336 120a 1.3702 1.61

38 singlet∆E (eV): 4.85Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 106a 0.0455 32.32
100a -5.2684 107a 0.1988 14.96
101a -4.7462 108a 0.4632 1.82
101a -4.7462 112a 0.8079 1.2
103a -4.7169 111a 0.7787 2.7
103a -4.7169 112a 0.8079 3.16
103a -4.7169 113a 0.8531 1.1
103a -4.7169 114a 0.9276 7.8
104a -4.3209 113a 0.8531 1.36
104a -4.3209 115a 1.1055 1.17

39 singlet∆E (eV): 4.85Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 107a 0.1988 3.32
102a -4.7336 107a 0.1988 4.19
102a -4.7336 108a 0.4632 2.16
102a -4.7336 109a 0.4888 14.49
102a -4.7336 110a 0.7169 1.99
102a -4.7336 112a 0.8079 4.84
102a -4.7336 113a 0.8531 6.28
102a -4.7336 114a 0.9276 16.93
102a -4.7336 117a 1.1884 5.23
102a -4.7336 118a 1.2471 5.1

40 singlet∆E (eV): 4.87Osc. strength : 8.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 106a 0.0455 1.35
100a -5.2684 107a 0.1988 4.12
102a -4.7336 107a 0.1988 1.44
102a -4.7336 109a 0.4888 6.18
102a -4.7336 110a 0.7169 47.16
102a -4.7336 113a 0.8531 2.55
102a -4.7336 115a 1.1055 1.72
102a -4.7336 117a 1.1884 8.13
102a -4.7336 121a 1.4685 1.9
103a -4.7169 111a 0.7787 2.58

41 singlet∆E (eV): 4.88Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 112a 0.8079 2.94
101a -4.7462 113a 0.8531 1.21
103a -4.7169 111a 0.7787 2.72
103a -4.7169 112a 0.8079 13.33
103a -4.7169 113a 0.8531 1.76
103a -4.7169 114a 0.9276 2.32
103a -4.7169 115a 1.1055 7.4
103a -4.7169 116a 1.1670 1.83
103a -4.7169 117a 1.1884 3.31
104a -4.3209 112a 0.8079 1.35

42 singlet∆E (eV): 4.90Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 106a 0.0455 1.59
99a -5.4872 107a 0.1988 35.68
99a -5.4872 109a 0.4888 3.19
100a -5.2684 106a 0.0455 1.18
100a -5.2684 108a 0.4632 4.89
100a -5.2684 109a 0.4888 5.1
101a -4.7462 110a 0.7169 1.46
101a -4.7462 113a 0.8531 1.77
101a -4.7462 119a 1.3501 1.28
102a -4.7336 110a 0.7169 5.28

43 singlet∆E (eV): 4.92Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 107a 0.1988 5.21
101a -4.7462 107a 0.1988 1.8
101a -4.7462 108a 0.4632 1.22
101a -4.7462 109a 0.4888 2.8
101a -4.7462 110a 0.7169 29.65
101a -4.7462 111a 0.7787 3.49
101a -4.7462 112a 0.8079 1.02
101a -4.7462 113a 0.8531 3.15
101a -4.7462 114a 0.9276 7.97
101a -4.7462 115a 1.1055 2.77

44 singlet∆E (eV): 4.93Osc. strength : 6.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8535 105a -0.0075 1.07
98a -5.8043 105a -0.0075 5.46
99a -5.4872 107a 0.1988 6.24
100a -5.2684 111a 0.7787 2.12
100a -5.2684 112a 0.8079 3.08
100a -5.2684 114a 0.9276 2.73
101a -4.7462 113a 0.8531 2.88
103a -4.7169 110a 0.7169 2.31
103a -4.7169 113a 0.8531 17.92
103a -4.7169 115a 1.1055 10.08

45 singlet∆E (eV): 4.95Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 106a 0.0455 1.63
96a -5.8921 105a -0.0075 1.77
97a -5.8535 105a -0.0075 9.75
98a -5.8043 105a -0.0075 28.49
99a -5.4872 106a 0.0455 1.05
101a -4.7462 110a 0.7169 3.56
101a -4.7462 115a 1.1055 1.03
101a -4.7462 121a 1.4685 1.05
103a -4.7169 110a 0.7169 2.84
103a -4.7169 111a 0.7787 3.09

46 singlet∆E (eV): 4.96Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 106a 0.0455 1.41
96a -5.8921 105a -0.0075 1.01
97a -5.8535 105a -0.0075 8.93
98a -5.8043 105a -0.0075 25.31
101a -4.7462 110a 0.7169 3.44
101a -4.7462 113a 0.8531 1.33
103a -4.7169 110a 0.7169 1.26
103a -4.7169 111a 0.7787 2.9
103a -4.7169 113a 0.8531 5.26
103a -4.7169 115a 1.1055 17.29

47 singlet∆E (eV): 4.97Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8043 105a -0.0075 2.01
99a -5.4872 107a 0.1988 4.11
101a -4.7462 110a 0.7169 1.2
101a -4.7462 111a 0.7787 2.96
101a -4.7462 114a 0.9276 1.98
101a -4.7462 115a 1.1055 12.87
101a -4.7462 116a 1.1670 12.46
101a -4.7462 117a 1.1884 6.36
101a -4.7462 118a 1.2471 1.93
101a -4.7462 119a 1.3501 1.99

48 singlet∆E (eV): 4.98Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 107a 0.1988 8.03
101a -4.7462 110a 0.7169 2.41
101a -4.7462 111a 0.7787 2.22
101a -4.7462 112a 0.8079 1.05
101a -4.7462 115a 1.1055 8.21
101a -4.7462 116a 1.1670 5.06
101a -4.7462 117a 1.1884 2.28
101a -4.7462 118a 1.2471 1.67
101a -4.7462 121a 1.4685 2.21
101a -4.7462 122a 1.6119 1.89

49 singlet∆E (eV): 5.02Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7462 111a 0.7787 2.8
102a -4.7336 109a 0.4888 1.15
102a -4.7336 111a 0.7787 1.32
102a -4.7336 115a 1.1055 3.84
102a -4.7336 116a 1.1670 1.58
102a -4.7336 118a 1.2471 3.15
102a -4.7336 122a 1.6119 1.59
103a -4.7169 110a 0.7169 2.09
103a -4.7169 111a 0.7787 31.79
103a -4.7169 112a 0.8079 6.62

50 singlet∆E (eV): 5.03Osc. strength : 6.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 112a 0.8079 4.81
102a -4.7336 113a 0.8531 1.77
102a -4.7336 115a 1.1055 7.02
102a -4.7336 116a 1.1670 1.16
102a -4.7336 118a 1.2471 4.08
102a -4.7336 120a 1.3702 1.29
102a -4.7336 122a 1.6119 2.58
103a -4.7169 110a 0.7169 5.27
103a -4.7169 113a 0.8531 1.39
103a -4.7169 115a 1.1055 1.59

51 singlet∆E (eV): 5.04Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8043 106a 0.0455 1.68
102a -4.7336 109a 0.4888 1.12
102a -4.7336 110a 0.7169 2.46
102a -4.7336 113a 0.8531 2.61
102a -4.7336 115a 1.1055 10.11
102a -4.7336 116a 1.1670 4.96
102a -4.7336 118a 1.2471 7.24
102a -4.7336 120a 1.3702 1.18
102a -4.7336 122a 1.6119 4.23
103a -4.7169 111a 0.7787 19.46

52 singlet∆E (eV): 5.05Osc. strength : 9.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8535 105a -0.0075 1.5
98a -5.8043 106a 0.0455 16.38
98a -5.8043 107a 0.1988 1.22
99a -5.4872 108a 0.4632 1.07
100a -5.2684 112a 0.8079 2.88
102a -4.7336 110a 0.7169 2.67
102a -4.7336 115a 1.1055 4.84
102a -4.7336 116a 1.1670 4.4
102a -4.7336 118a 1.2471 4.19
102a -4.7336 122a 1.6119 3.01

53 singlet∆E (eV): 5.07Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8043 107a 0.1988 2.96
99a -5.4872 107a 0.1988 1.08
100a -5.2684 108a 0.4632 6.99
101a -4.7462 109a 0.4888 3.94
101a -4.7462 110a 0.7169 1.18
101a -4.7462 111a 0.7787 17.27
101a -4.7462 113a 0.8531 1.14
101a -4.7462 114a 0.9276 6.72
101a -4.7462 115a 1.1055 1.24
101a -4.7462 118a 1.2471 1.05

54 singlet∆E (eV): 5.07Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8535 106a 0.0455 2.15
98a -5.8043 106a 0.0455 60.74
100a -5.2684 108a 0.4632 1.28
101a -4.7462 111a 0.7787 3.27
103a -4.7169 112a 0.8079 1.57
103a -4.7169 116a 1.1670 2.07
104a -4.3209 119a 1.3501 3.27
104a -4.3209 121a 1.4685 3.13
104a -4.3209 122a 1.6119 4.2

55 singlet∆E (eV): 5.08Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8043 107a 0.1988 1.48
100a -5.2684 108a 0.4632 3.43
101a -4.7462 109a 0.4888 2.07
101a -4.7462 111a 0.7787 11.46
101a -4.7462 114a 0.9276 4.43
102a -4.7336 108a 0.4632 3.53
102a -4.7336 109a 0.4888 1.67
102a -4.7336 110a 0.7169 2.81
102a -4.7336 111a 0.7787 32.56
102a -4.7336 112a 0.8079 3.79

56 singlet∆E (eV): 5.08Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 107a 0.1988 1.45
98a -5.8043 106a 0.0455 3.4
98a -5.8043 107a 0.1988 9.11
98a -5.8043 109a 0.4888 1.06
99a -5.4872 107a 0.1988 2.83
100a -5.2684 108a 0.4632 19.49
100a -5.2684 110a 0.7169 1.43
101a -4.7462 109a 0.4888 3.64
101a -4.7462 111a 0.7787 14.24
101a -4.7462 113a 0.8531 1.14

57 singlet∆E (eV): 5.08Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 106a 0.0455 1.4
96a -5.8921 105a -0.0075 14.09
97a -5.8535 105a -0.0075 40.65
97a -5.8535 106a 0.0455 2.1
98a -5.8043 105a -0.0075 29.91

58 singlet∆E (eV): 5.13Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8535 105a -0.0075 1.03
97a -5.8535 106a 0.0455 2.06
98a -5.8043 106a 0.0455 2.79
98a -5.8043 107a 0.1988 1.2
99a -5.4872 107a 0.1988 2.37
100a -5.2684 107a 0.1988 1.61
100a -5.2684 109a 0.4888 6.35
100a -5.2684 112a 0.8079 1.81
101a -4.7462 113a 0.8531 1.1
103a -4.7169 109a 0.4888 1.11

59 singlet∆E (eV): 5.15Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 105a -0.0075 3.6
96a -5.8921 107a 0.1988 3.21
96a -5.8921 108a 0.4632 2.09
97a -5.8535 105a -0.0075 6.77
97a -5.8535 106a 0.0455 26.28
97a -5.8535 107a 0.1988 2.03
98a -5.8043 106a 0.0455 3.45
98a -5.8043 107a 0.1988 7.83
98a -5.8043 109a 0.4888 1.19
99a -5.4872 108a 0.4632 7.41

60 singlet∆E (eV): 5.16Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 105a -0.0075 1.68
93a -6.2336 106a 0.0455 1.17
95a -6.0033 105a -0.0075 3.67
96a -5.8921 105a -0.0075 9.01
96a -5.8921 106a 0.0455 19.91
96a -5.8921 107a 0.1988 2.82
96a -5.8921 108a 0.4632 1.87
97a -5.8535 106a 0.0455 22.71
97a -5.8535 107a 0.1988 3.42
98a -5.8043 107a 0.1988 4.81

61 singlet∆E (eV): 5.16Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 105a -0.0075 4.21
96a -5.8921 107a 0.1988 1.16
97a -5.8535 105a -0.0075 3.92
97a -5.8535 106a 0.0455 10.51
100a -5.2684 108a 0.4632 4.11
100a -5.2684 110a 0.7169 2.49
101a -4.7462 114a 0.9276 1.82
103a -4.7169 111a 0.7787 1.41
103a -4.7169 112a 0.8079 2.89
103a -4.7169 113a 0.8531 1.78

62 singlet∆E (eV): 5.18Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 105a -0.0075 1.05
102a -4.7336 109a 0.4888 2.26
102a -4.7336 110a 0.7169 1.9
102a -4.7336 111a 0.7787 21.55
102a -4.7336 112a 0.8079 7.95
102a -4.7336 113a 0.8531 20.63
102a -4.7336 114a 0.9276 1.2
102a -4.7336 115a 1.1055 15.53
102a -4.7336 117a 1.1884 11.66
102a -4.7336 118a 1.2471 3.31

63 singlet∆E (eV): 5.20Osc. strength : 6.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 105a -0.0075 33.53
97a -5.8535 105a -0.0075 7.72
97a -5.8535 106a 0.0455 1.23
98a -5.8043 107a 0.1988 2.87
99a -5.4872 108a 0.4632 2.51
100a -5.2684 110a 0.7169 1.85
103a -4.7169 114a 0.9276 2.14
103a -4.7169 115a 1.1055 2.94
103a -4.7169 116a 1.1670 3.03
103a -4.7169 117a 1.1884 8.2

64 singlet∆E (eV): 5.21Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 105a -0.0075 18.86
96a -5.8921 106a 0.0455 5.67
97a -5.8535 105a -0.0075 6.59
97a -5.8535 107a 0.1988 1.85
99a -5.4872 108a 0.4632 3.43
100a -5.2684 107a 0.1988 1.26
100a -5.2684 108a 0.4632 1.02
100a -5.2684 109a 0.4888 9.26
101a -4.7462 113a 0.8531 5.82
101a -4.7462 115a 1.1055 1.1

65 singlet∆E (eV): 5.22Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.2684 108a 0.4632 2.14
101a -4.7462 113a 0.8531 1.62
102a -4.7336 110a 0.7169 4.41
102a -4.7336 111a 0.7787 7.96
102a -4.7336 112a 0.8079 8.36
102a -4.7336 113a 0.8531 14.41
102a -4.7336 114a 0.9276 24.25
102a -4.7336 117a 1.1884 7.59
102a -4.7336 118a 1.2471 8.73
102a -4.7336 121a 1.4685 1.36

66 singlet∆E (eV): 5.22Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 106a 0.0455 1.91
101a -4.7462 111a 0.7787 12.39
101a -4.7462 113a 0.8531 42.01
101a -4.7462 114a 0.9276 5.69
101a -4.7462 116a 1.1670 10.7
101a -4.7462 119a 1.3501 2.37
103a -4.7169 113a 0.8531 6.01
103a -4.7169 115a 1.1055 1.53
104a -4.3209 122a 1.6119 1.48

67 singlet∆E (eV): 5.23Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 106a 0.0455 1.9
96a -5.8921 105a -0.0075 1.23
96a -5.8921 106a 0.0455 1.32
97a -5.8535 106a 0.0455 2.71
97a -5.8535 107a 0.1988 1.76
99a -5.4872 107a 0.1988 1.37
100a -5.2684 107a 0.1988 1.44
100a -5.2684 108a 0.4632 5.31
100a -5.2684 109a 0.4888 4.16
100a -5.2684 110a 0.7169 6.82

68 singlet∆E (eV): 5.24Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 105a -0.0075 3.02
95a -6.0033 106a 0.0455 1.33
96a -5.8921 106a 0.0455 15.5
97a -5.8535 106a 0.0455 7.03
98a -5.8043 107a 0.1988 8.26
99a -5.4872 108a 0.4632 1.28
99a -5.4872 109a 0.4888 2.06
100a -5.2684 108a 0.4632 17.38
100a -5.2684 109a 0.4888 10.1
100a -5.2684 111a 0.7787 2.12

69 singlet∆E (eV): 5.24Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 105a -0.0075 3.2
96a -5.8921 106a 0.0455 19.48
97a -5.8535 106a 0.0455 7.53
97a -5.8535 107a 0.1988 1.29
99a -5.4872 107a 0.1988 2.13
99a -5.4872 108a 0.4632 3.18
100a -5.2684 107a 0.1988 2.37
100a -5.2684 109a 0.4888 26.65
101a -4.7462 112a 0.8079 1.86
101a -4.7462 113a 0.8531 1.76

70 singlet∆E (eV): 5.25Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8535 107a 0.1988 2.1
100a -5.2684 109a 0.4888 6.18
101a -4.7462 108a 0.4632 1.64
101a -4.7462 112a 0.8079 26.97
101a -4.7462 113a 0.8531 2.92
101a -4.7462 114a 0.9276 11.43
101a -4.7462 115a 1.1055 9.27
101a -4.7462 116a 1.1670 8.59
101a -4.7462 118a 1.2471 2.19
101a -4.7462 119a 1.3501 4.88

71 singlet∆E (eV): 5.27Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 105a -0.0075 1.6
93a -6.2336 105a -0.0075 1.66
95a -6.0033 105a -0.0075 23.24
95a -6.0033 106a 0.0455 5.7
97a -5.8535 106a 0.0455 1.09
97a -5.8535 107a 0.1988 3.82
98a -5.8043 107a 0.1988 4.33
100a -5.2684 108a 0.4632 2.84
101a -4.7462 116a 1.1670 2.58
101a -4.7462 117a 1.1884 3.3

72 singlet∆E (eV): 5.28Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 105a -0.0075 1.08
93a -6.2336 105a -0.0075 1.99
95a -6.0033 105a -0.0075 43.87
96a -5.8921 106a 0.0455 18.44
97a -5.8535 107a 0.1988 2.24
99a -5.4872 112a 0.8079 1.41
101a -4.7462 117a 1.1884 2.35
103a -4.7169 116a 1.1670 1.44
103a -4.7169 118a 1.2471 4.47
104a -4.3209 123a 1.6495 1.35

73 singlet∆E (eV): 5.30Osc. strength : 8.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 106a 0.0455 1.09
95a -6.0033 106a 0.0455 32.51
96a -5.8921 107a 0.1988 3.58
97a -5.8535 107a 0.1988 13.09
98a -5.8043 107a 0.1988 1.45
99a -5.4872 109a 0.4888 1.74
101a -4.7462 112a 0.8079 2.66
101a -4.7462 115a 1.1055 2.49
101a -4.7462 118a 1.2471 1.32
103a -4.7169 115a 1.1055 1.41

74 singlet∆E (eV): 5.31Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 106a 0.0455 23.24
97a -5.8535 107a 0.1988 8.14
98a -5.8043 107a 0.1988 5.05
99a -5.4872 109a 0.4888 1.19
99a -5.4872 112a 0.8079 2.72
100a -5.2684 110a 0.7169 3.53
101a -4.7462 112a 0.8079 2.1
101a -4.7462 115a 1.1055 4.82
101a -4.7462 117a 1.1884 5.48
102a -4.7336 112a 0.8079 1.4

75 singlet∆E (eV): 5.32Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 106a 0.0455 5.88
96a -5.8921 107a 0.1988 2.29
97a -5.8535 107a 0.1988 1.24
98a -5.8043 107a 0.1988 5.57
99a -5.4872 108a 0.4632 2.99
102a -4.7336 110a 0.7169 1.83
102a -4.7336 112a 0.8079 9.52
102a -4.7336 113a 0.8531 4.01
102a -4.7336 114a 0.9276 1.2
102a -4.7336 115a 1.1055 7.39

76 singlet∆E (eV): 5.33Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 106a 0.0455 2.96
97a -5.8535 107a 0.1988 4.01
98a -5.8043 107a 0.1988 5.03
99a -5.4872 107a 0.1988 1.4
99a -5.4872 108a 0.4632 1.43
99a -5.4872 112a 0.8079 2.03
100a -5.2684 109a 0.4888 1.4
100a -5.2684 110a 0.7169 3.75
100a -5.2684 114a 0.9276 1.52
101a -4.7462 116a 1.1670 1.66

77 singlet∆E (eV): 5.33Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 106a 0.0455 1.1
96a -5.8921 106a 0.0455 3.5
96a -5.8921 107a 0.1988 2.38
96a -5.8921 108a 0.4632 1.55
97a -5.8535 107a 0.1988 6.14
98a -5.8043 107a 0.1988 4.23
100a -5.2684 109a 0.4888 4.35
101a -4.7462 110a 0.7169 2.25
101a -4.7462 114a 0.9276 2.14
101a -4.7462 115a 1.1055 5.9

78 singlet∆E (eV): 5.34Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 106a 0.0455 5.44
96a -5.8921 107a 0.1988 14.3
96a -5.8921 108a 0.4632 1.47
97a -5.8535 107a 0.1988 16.16
98a -5.8043 107a 0.1988 2.85
98a -5.8043 109a 0.4888 2.07
99a -5.4872 107a 0.1988 4.23
99a -5.4872 108a 0.4632 9.1
99a -5.4872 109a 0.4888 2.16
100a -5.2684 108a 0.4632 1.58

79 singlet∆E (eV): 5.36Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 106a 0.0455 2.04
96a -5.8921 107a 0.1988 1.34
99a -5.4872 108a 0.4632 5.3
99a -5.4872 111a 0.7787 4.56
99a -5.4872 112a 0.8079 9.49
99a -5.4872 114a 0.9276 3.27
100a -5.2684 113a 0.8531 3.02
100a -5.2684 114a 0.9276 1.14
100a -5.2684 116a 1.1670 1.09
101a -4.7462 114a 0.9276 1.35

80 singlet∆E (eV): 5.37Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 107a 0.1988 1.48
97a -5.8535 107a 0.1988 3.53
99a -5.4872 109a 0.4888 1.91
99a -5.4872 111a 0.7787 2.83
99a -5.4872 112a 0.8079 5.15
99a -5.4872 113a 0.8531 1.39
100a -5.2684 110a 0.7169 7.63
100a -5.2684 113a 0.8531 1.15
100a -5.2684 114a 0.9276 5.88
100a -5.2684 115a 1.1055 1.84

81 singlet∆E (eV): 5.37Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 107a 0.1988 4.36
97a -5.8535 107a 0.1988 1.09
98a -5.8043 107a 0.1988 3.71
99a -5.4872 108a 0.4632 2.61
99a -5.4872 109a 0.4888 9.84
99a -5.4872 111a 0.7787 1.18
99a -5.4872 115a 1.1055 1.84
100a -5.2684 110a 0.7169 2.41
100a -5.2684 111a 0.7787 7.44
100a -5.2684 112a 0.8079 17.18

82 singlet∆E (eV): 5.38Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 107a 0.1988 12.04
96a -5.8921 108a 0.4632 2.59
98a -5.8043 107a 0.1988 1.31
99a -5.4872 108a 0.4632 7.21
99a -5.4872 110a 0.7169 1.87
100a -5.2684 110a 0.7169 14.16
100a -5.2684 112a 0.8079 1.15
100a -5.2684 114a 0.9276 2.01
101a -4.7462 114a 0.9276 1.47
101a -4.7462 115a 1.1055 2.54

83 singlet∆E (eV): 5.39Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 107a 0.1988 9.79
96a -5.8921 108a 0.4632 2.14
97a -5.8535 107a 0.1988 1.1
99a -5.4872 108a 0.4632 11.76
99a -5.4872 109a 0.4888 1.95
99a -5.4872 110a 0.7169 1.38
100a -5.2684 108a 0.4632 1.28
100a -5.2684 114a 0.9276 1.17
101a -4.7462 112a 0.8079 2.19
101a -4.7462 114a 0.9276 4.92

84 singlet∆E (eV): 5.40Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 106a 0.0455 4.71
94a -6.1258 112a 0.8079 2.21
94a -6.1258 115a 1.1055 1.17
97a -5.8535 107a 0.1988 3.4
97a -5.8535 112a 0.8079 1.95
97a -5.8535 114a 0.9276 1.18
98a -5.8043 107a 0.1988 1.55
99a -5.4872 108a 0.4632 1.48
99a -5.4872 109a 0.4888 27.75
99a -5.4872 112a 0.8079 1.39

85 singlet∆E (eV): 5.41Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 106a 0.0455 2.23
94a -6.1258 112a 0.8079 1.59
95a -6.0033 107a 0.1988 1.53
102a -4.7336 108a 0.4632 1.18
102a -4.7336 111a 0.7787 1.01
102a -4.7336 113a 0.8531 1.12
102a -4.7336 115a 1.1055 6.29
102a -4.7336 116a 1.1670 9.9
102a -4.7336 117a 1.1884 2.83
102a -4.7336 118a 1.2471 26.85

86 singlet∆E (eV): 5.41Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 105a -0.0075 1.59
93a -6.2336 106a 0.0455 1.35
94a -6.1258 105a -0.0075 4.3
94a -6.1258 106a 0.0455 6.89
94a -6.1258 112a 0.8079 3.42
94a -6.1258 114a 0.9276 1.29
94a -6.1258 115a 1.1055 1.02
95a -6.0033 107a 0.1988 1.57
97a -5.8535 112a 0.8079 2.28
99a -5.4872 109a 0.4888 9.13

87 singlet∆E (eV): 5.42Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 105a -0.0075 1.66
94a -6.1258 106a 0.0455 2.43
95a -6.0033 106a 0.0455 1.62
95a -6.0033 107a 0.1988 2.48
97a -5.8535 107a 0.1988 1.31
98a -5.8043 107a 0.1988 1.35
99a -5.4872 108a 0.4632 6.93
99a -5.4872 110a 0.7169 3.08
100a -5.2684 110a 0.7169 5.82
100a -5.2684 111a 0.7787 2.58

88 singlet∆E (eV): 5.43Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 105a -0.0075 1.8
94a -6.1258 106a 0.0455 2.46
94a -6.1258 107a 0.1988 2.55
94a -6.1258 112a 0.8079 1.83
99a -5.4872 109a 0.4888 1.85
99a -5.4872 112a 0.8079 4.57
100a -5.2684 110a 0.7169 2.95
100a -5.2684 115a 1.1055 5.86
101a -4.7462 117a 1.1884 5.02
101a -4.7462 118a 1.2471 5.12

89 singlet∆E (eV): 5.43Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 105a -0.0075 1.15
94a -6.1258 106a 0.0455 4.87
94a -6.1258 112a 0.8079 2.37
95a -6.0033 107a 0.1988 7.44
99a -5.4872 108a 0.4632 1.15
99a -5.4872 109a 0.4888 1.45
99a -5.4872 110a 0.7169 1.55
100a -5.2684 110a 0.7169 5.87
100a -5.2684 112a 0.8079 2.37
101a -4.7462 118a 1.2471 4.92

90 singlet∆E (eV): 5.44Osc. strength : 9.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 105a -0.0075 1.75
94a -6.1258 106a 0.0455 4.23
94a -6.1258 107a 0.1988 7.64
94a -6.1258 109a 0.4888 1.24
95a -6.0033 107a 0.1988 4.15
95a -6.0033 109a 0.4888 1.15
97a -5.8535 108a 0.4632 2.44
97a -5.8535 109a 0.4888 1.22
99a -5.4872 109a 0.4888 1.06
99a -5.4872 112a 0.8079 2

91 singlet∆E (eV): 5.46Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 105a -0.0075 1.05
93a -6.2336 105a -0.0075 1.53
93a -6.2336 106a 0.0455 6.18
93a -6.2336 112a 0.8079 2.26
94a -6.1258 106a 0.0455 3.81
94a -6.1258 112a 0.8079 1.36
94a -6.1258 115a 1.1055 2.76
94a -6.1258 116a 1.1670 1.65
95a -6.0033 107a 0.1988 12.26
95a -6.0033 109a 0.4888 1.19

92 singlet∆E (eV): 5.46Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 106a 0.0455 1.29
92a -6.5552 105a -0.0075 7.08
93a -6.2336 105a -0.0075 5.78
95a -6.0033 105a -0.0075 2.84
95a -6.0033 107a 0.1988 7.76
99a -5.4872 110a 0.7169 1.44
100a -5.2684 108a 0.4632 1.01
100a -5.2684 110a 0.7169 3.08
100a -5.2684 115a 1.1055 3.57
101a -4.7462 116a 1.1670 1.31

93 singlet∆E (eV): 5.47Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 105a -0.0075 3.49
93a -6.2336 105a -0.0075 2.01
93a -6.2336 106a 0.0455 7.98
93a -6.2336 112a 0.8079 1.73
94a -6.1258 105a -0.0075 5.23
94a -6.1258 106a 0.0455 2.56
94a -6.1258 115a 1.1055 2.3
94a -6.1258 116a 1.1670 1.35
95a -6.0033 105a -0.0075 1.94
95a -6.0033 107a 0.1988 9.27

94 singlet∆E (eV): 5.48Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 105a -0.0075 1.82
93a -6.2336 106a 0.0455 1.38
94a -6.1258 105a -0.0075 71.51
94a -6.1258 106a 0.0455 2.61
94a -6.1258 107a 0.1988 1.16
95a -6.0033 105a -0.0075 2.9
95a -6.0033 107a 0.1988 3.71
97a -5.8535 112a 0.8079 1.55

95 singlet∆E (eV): 5.49Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 106a 0.0455 1.9
92a -6.5552 105a -0.0075 10.02
92a -6.5552 106a 0.0455 1.24
93a -6.2336 105a -0.0075 26.03
94a -6.1258 105a -0.0075 4.57
94a -6.1258 106a 0.0455 3.59
94a -6.1258 107a 0.1988 1.32
94a -6.1258 112a 0.8079 2.15
95a -6.0033 105a -0.0075 4.63
95a -6.0033 106a 0.0455 1.53

96 singlet∆E (eV): 5.50Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 105a -0.0075 2.56
93a -6.2336 107a 0.1988 1.29
96a -5.8921 107a 0.1988 3.27
99a -5.4872 108a 0.4632 1.71
99a -5.4872 110a 0.7169 40.56
100a -5.2684 111a 0.7787 1.09
100a -5.2684 116a 1.1670 1.12
100a -5.2684 117a 1.1884 1.57
101a -4.7462 118a 1.2471 1.31
101a -4.7462 121a 1.4685 1.03

97 singlet∆E (eV): 5.51Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 105a -0.0075 1.86
94a -6.1258 107a 0.1988 7.36
97a -5.8535 108a 0.4632 2.54
99a -5.4872 109a 0.4888 1.64
99a -5.4872 110a 0.7169 10.94
99a -5.4872 114a 0.9276 1.13
100a -5.2684 113a 0.8531 1.14
100a -5.2684 120a 1.3702 1.11
101a -4.7462 121a 1.4685 1.89
102a -4.7336 120a 1.3702 1.46

98 singlet∆E (eV): 5.53Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 105a -0.0075 1.14
100a -5.2684 111a 0.7787 3.97
100a -5.2684 112a 0.8079 1.24
101a -4.7462 114a 0.9276 1.2
101a -4.7462 115a 1.1055 1.45
101a -4.7462 116a 1.1670 8.44
101a -4.7462 119a 1.3501 8.5
101a -4.7462 120a 1.3702 30.96
101a -4.7462 121a 1.4685 9.13
101a -4.7462 123a 1.6495 1.09

99 singlet∆E (eV): 5.54Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 105a -0.0075 2.74
94a -6.1258 105a -0.0075 1.27
94a -6.1258 107a 0.1988 8.64
94a -6.1258 108a 0.4632 1.37
97a -5.8535 108a 0.4632 5.08
98a -5.8043 109a 0.4888 1.62
99a -5.4872 109a 0.4888 1.95
99a -5.4872 110a 0.7169 1.37
99a -5.4872 111a 0.7787 1.81
99a -5.4872 112a 0.8079 2.24

100 singlet∆E (eV): 5.54Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 106a 0.0455 1.36
92a -6.5552 105a -0.0075 6.17
93a -6.2336 105a -0.0075 5.28
93a -6.2336 107a 0.1988 1.22
94a -6.1258 107a 0.1988 8.25
97a -5.8535 108a 0.4632 5.36
97a -5.8535 109a 0.4888 1.16
99a -5.4872 112a 0.8079 1.36
100a -5.2684 111a 0.7787 9.81
100a -5.2684 112a 0.8079 1.23

101 singlet∆E (eV): 5.55Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 105a -0.0075 1.84
93a -6.2336 105a -0.0075 2.95
93a -6.2336 107a 0.1988 2.18
98a -5.8043 108a 0.4632 1.42
98a -5.8043 109a 0.4888 3.5
99a -5.4872 110a 0.7169 1.88
100a -5.2684 111a 0.7787 13.58
100a -5.2684 113a 0.8531 3.82
100a -5.2684 114a 0.9276 8.03
102a -4.7336 115a 1.1055 1.03

102 singlet∆E (eV): 5.56Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 106a 0.0455 3.12
92a -6.5552 105a -0.0075 15.26
92a -6.5552 106a 0.0455 1.34
93a -6.2336 105a -0.0075 32.8
93a -6.2336 106a 0.0455 2.11
94a -6.1258 106a 0.0455 3.89
94a -6.1258 107a 0.1988 5.19
94a -6.1258 112a 0.8079 1.74
96a -5.8921 105a -0.0075 1.39
97a -5.8535 105a -0.0075 2.03

103 singlet∆E (eV): 5.57Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 106a 0.0455 1.31
93a -6.2336 107a 0.1988 3.38
94a -6.1258 108a 0.4632 1.21
96a -5.8921 108a 0.4632 1.1
98a -5.8043 108a 0.4632 4.19
99a -5.4872 109a 0.4888 1.54
99a -5.4872 110a 0.7169 1.03
99a -5.4872 112a 0.8079 2.04
99a -5.4872 113a 0.8531 2.91
99a -5.4872 115a 1.1055 2.54

104 singlet∆E (eV): 5.58Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 106a 0.0455 6.68
93a -6.2336 107a 0.1988 3.76
94a -6.1258 106a 0.0455 2.02
95a -6.0033 107a 0.1988 1.41
96a -5.8921 107a 0.1988 1.05
98a -5.8043 108a 0.4632 3.67
98a -5.8043 109a 0.4888 1.29
99a -5.4872 110a 0.7169 1.03
100a -5.2684 111a 0.7787 1.84
100a -5.2684 112a 0.8079 3.04

105 singlet∆E (eV): 5.58Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 106a 0.0455 1.01
93a -6.2336 106a 0.0455 47.31
93a -6.2336 107a 0.1988 1.58
95a -6.0033 106a 0.0455 2.95
95a -6.0033 112a 0.8079 1.14
97a -5.8535 106a 0.0455 1.88
97a -5.8535 111a 0.7787 1.44
97a -5.8535 112a 0.8079 6.03
97a -5.8535 114a 0.9276 2.2
98a -5.8043 108a 0.4632 3.31

106 singlet∆E (eV): 5.59Osc. strength : 7.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 105a -0.0075 4.26
93a -6.2336 105a -0.0075 1.12
94a -6.1258 106a 0.0455 38.47
94a -6.1258 107a 0.1988 1.63
94a -6.1258 111a 0.7787 1.12
94a -6.1258 112a 0.8079 5.16
94a -6.1258 114a 0.9276 2.17
95a -6.0033 106a 0.0455 1.02
95a -6.0033 112a 0.8079 2.04
95a -6.0033 116a 1.1670 1.61

107 singlet∆E (eV): 5.60Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 106a 0.0455 2.87
94a -6.1258 107a 0.1988 1.32
99a -5.4872 109a 0.4888 2.12
99a -5.4872 111a 0.7787 1.39
100a -5.2684 109a 0.4888 1.98
100a -5.2684 111a 0.7787 10.57
100a -5.2684 112a 0.8079 11.79
100a -5.2684 113a 0.8531 6.69
100a -5.2684 114a 0.9276 10.33
100a -5.2684 116a 1.1670 1.36

108 singlet∆E (eV): 5.61Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 107a 0.1988 11.02
94a -6.1258 108a 0.4632 2.27
96a -5.8921 107a 0.1988 1.05
97a -5.8535 109a 0.4888 4.69
98a -5.8043 109a 0.4888 2.9
99a -5.4872 108a 0.4632 2.33
99a -5.4872 112a 0.8079 3.46
99a -5.4872 115a 1.1055 5.17
100a -5.2684 112a 0.8079 1.29
100a -5.2684 113a 0.8531 8.58

109 singlet∆E (eV): 5.62Osc. strength : 9.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 106a 0.0455 1.11
93a -6.2336 107a 0.1988 2.49
98a -5.8043 107a 0.1988 1.03
98a -5.8043 108a 0.4632 2.82
98a -5.8043 109a 0.4888 2.02
98a -5.8043 110a 0.7169 1.8
98a -5.8043 112a 0.8079 1.31
100a -5.2684 111a 0.7787 1.12
100a -5.2684 112a 0.8079 1.44
100a -5.2684 114a 0.9276 5.76

110 singlet∆E (eV): 5.63Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 106a 0.0455 2.14
94a -6.1258 112a 0.8079 1.16
100a -5.2684 113a 0.8531 3.33
102a -4.7336 114a 0.9276 1.44
102a -4.7336 115a 1.1055 1.67
102a -4.7336 116a 1.1670 10.51
102a -4.7336 117a 1.1884 2.03
102a -4.7336 118a 1.2471 1.39
102a -4.7336 119a 1.3501 5.63
102a -4.7336 122a 1.6119 22.19

111 singlet∆E (eV): 5.64Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 4.27
93a -6.2336 106a 0.0455 2.98
94a -6.1258 107a 0.1988 1.03
96a -5.8921 108a 0.4632 7.94
96a -5.8921 109a 0.4888 1.94
97a -5.8535 108a 0.4632 3.74
97a -5.8535 109a 0.4888 5.63
98a -5.8043 108a 0.4632 18.63
98a -5.8043 109a 0.4888 10.18
98a -5.8043 110a 0.7169 1.13

112 singlet∆E (eV): 5.64Osc. strength : 5.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 112a 0.8079 1.76
97a -5.8535 107a 0.1988 1.77
97a -5.8535 109a 0.4888 1.49
98a -5.8043 107a 0.1988 3.2
98a -5.8043 108a 0.4632 15.2
98a -5.8043 109a 0.4888 4.06
98a -5.8043 110a 0.7169 2.53
98a -5.8043 112a 0.8079 1.97
99a -5.4872 110a 0.7169 1.56
99a -5.4872 113a 0.8531 1.58

113 singlet∆E (eV): 5.66Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 112a 0.8079 1.08
94a -6.1258 106a 0.0455 1.65
94a -6.1258 112a 0.8079 1.2
95a -6.0033 112a 0.8079 1.56
95a -6.0033 116a 1.1670 1.71
95a -6.0033 118a 1.2471 1.01
96a -5.8921 108a 0.4632 2.86
97a -5.8535 109a 0.4888 1.66
97a -5.8535 122a 1.6119 1.14
98a -5.8043 108a 0.4632 2.32

114 singlet∆E (eV): 5.67Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8043 107a 0.1988 1.16
98a -5.8043 109a 0.4888 17.25
98a -5.8043 112a 0.8079 1.78
99a -5.4872 111a 0.7787 2.79
99a -5.4872 112a 0.8079 1.07
99a -5.4872 114a 0.9276 1.29
100a -5.2684 113a 0.8531 1.25
100a -5.2684 115a 1.1055 4.27
100a -5.2684 116a 1.1670 1.71
101a -4.7462 121a 1.4685 1.92

115 singlet∆E (eV): 5.67Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8043 109a 0.4888 8.39
99a -5.4872 110a 0.7169 1.51
99a -5.4872 111a 0.7787 2.21
99a -5.4872 113a 0.8531 1.44
100a -5.2684 111a 0.7787 1.3
100a -5.2684 114a 0.9276 1.76
100a -5.2684 115a 1.1055 2.62
100a -5.2684 116a 1.1670 2.68
101a -4.7462 121a 1.4685 2.5
101a -4.7462 122a 1.6119 1.01

116 singlet∆E (eV): 5.68Osc. strength : 5.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 107a 0.1988 10.63
94a -6.1258 108a 0.4632 2.68
96a -5.8921 112a 0.8079 1.66
98a -5.8043 112a 0.8079 1.56
98a -5.8043 114a 0.9276 1.09
99a -5.4872 110a 0.7169 1.57
99a -5.4872 112a 0.8079 1.3
99a -5.4872 113a 0.8531 1.01
99a -5.4872 115a 1.1055 4.34
99a -5.4872 118a 1.2471 1.41

117 singlet∆E (eV): 5.69Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 107a 0.1988 4.3
94a -6.1258 107a 0.1988 1.34
94a -6.1258 108a 0.4632 1.34
94a -6.1258 112a 0.8079 1.42
95a -6.0033 112a 0.8079 2.16
96a -5.8921 108a 0.4632 1.64
98a -5.8043 108a 0.4632 2.13
99a -5.4872 111a 0.7787 6.1
99a -5.4872 112a 0.8079 3.59
99a -5.4872 114a 0.9276 4.88

118 singlet∆E (eV): 5.71Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 107a 0.1988 1.91
96a -5.8921 107a 0.1988 3.61
96a -5.8921 108a 0.4632 2.97
96a -5.8921 109a 0.4888 1.44
97a -5.8535 107a 0.1988 1.43
97a -5.8535 108a 0.4632 13.16
97a -5.8535 109a 0.4888 12.42
97a -5.8535 118a 1.2471 1.14
98a -5.8043 112a 0.8079 2.08
99a -5.4872 111a 0.7787 2

119 singlet∆E (eV): 5.71Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8535 122a 1.6119 1.38
98a -5.8043 108a 0.4632 1.57
98a -5.8043 110a 0.7169 1.55
99a -5.4872 111a 0.7787 4.55
100a -5.2684 115a 1.1055 8.01
101a -4.7462 118a 1.2471 8.8
101a -4.7462 119a 1.3501 1.96
101a -4.7462 120a 1.3702 1.48
101a -4.7462 121a 1.4685 1.66
101a -4.7462 122a 1.6119 25.57

120 singlet∆E (eV): 5.72Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 107a 0.1988 2.74
96a -5.8921 110a 0.7169 1.62
97a -5.8535 109a 0.4888 1.95
98a -5.8043 108a 0.4632 8.78
98a -5.8043 110a 0.7169 5.35
98a -5.8043 114a 0.9276 1.18
99a -5.4872 110a 0.7169 1
99a -5.4872 111a 0.7787 10.78
99a -5.4872 114a 0.9276 5.76
101a -4.7462 118a 1.2471 6.62

121 singlet∆E (eV): 5.73Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 2.05
93a -6.2336 107a 0.1988 3.61
93a -6.2336 112a 0.8079 3.81
93a -6.2336 114a 0.9276 1.41
94a -6.1258 107a 0.1988 2.12
95a -6.0033 112a 0.8079 2.89
96a -5.8921 108a 0.4632 4.7
97a -5.8535 108a 0.4632 7.09
97a -5.8535 116a 1.1670 1.93
98a -5.8043 108a 0.4632 2.61

122 singlet∆E (eV): 5.74Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 107a 0.1988 1.72
96a -5.8921 110a 0.7169 1.43
97a -5.8535 109a 0.4888 2.8
97a -5.8535 111a 0.7787 1.21
98a -5.8043 108a 0.4632 4.73
98a -5.8043 109a 0.4888 3.97
99a -5.4872 111a 0.7787 4.11
99a -5.4872 114a 0.9276 2.3
101a -4.7462 117a 1.1884 1.55
101a -4.7462 120a 1.3702 1.05

123 singlet∆E (eV): 5.74Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 112a 0.8079 1.39
94a -6.1258 107a 0.1988 1.89
96a -5.8921 107a 0.1988 3.96
96a -5.8921 108a 0.4632 5.44
96a -5.8921 109a 0.4888 9.57
96a -5.8921 111a 0.7787 1.93
97a -5.8535 108a 0.4632 3.49
97a -5.8535 109a 0.4888 3.31
97a -5.8535 110a 0.7169 3.7
97a -5.8535 115a 1.1055 1.35

124 singlet∆E (eV): 5.75Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 107a 0.1988 1.7
96a -5.8921 107a 0.1988 3.8
96a -5.8921 108a 0.4632 29.67
96a -5.8921 112a 0.8079 7.04
97a -5.8535 108a 0.4632 1.24
97a -5.8535 109a 0.4888 4.79
98a -5.8043 108a 0.4632 1.87
98a -5.8043 110a 0.7169 3.57
99a -5.4872 113a 0.8531 1.61
99a -5.4872 114a 0.9276 1.02

125 singlet∆E (eV): 5.76Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 112a 0.8079 1.61
94a -6.1258 107a 0.1988 4.44
95a -6.0033 111a 0.7787 1.1
95a -6.0033 112a 0.8079 2.23
96a -5.8921 109a 0.4888 1.37
97a -5.8535 108a 0.4632 15.18
98a -5.8043 108a 0.4632 1.88
98a -5.8043 109a 0.4888 1.67
98a -5.8043 110a 0.7169 2.17
98a -5.8043 111a 0.7787 1.28

126 singlet∆E (eV): 5.77Osc. strength : 9.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 112a 0.8079 2.13
96a -5.8921 109a 0.4888 1.48
97a -5.8535 110a 0.7169 1.6
97a -5.8535 115a 1.1055 2.74
98a -5.8043 110a 0.7169 15.27
98a -5.8043 111a 0.7787 1.29
98a -5.8043 114a 0.9276 3.09
99a -5.4872 111a 0.7787 5.88
99a -5.4872 113a 0.8531 1.26
99a -5.4872 114a 0.9276 4.02

127 singlet∆E (eV): 5.78Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 107a 0.1988 4.94
94a -6.1258 107a 0.1988 1.71
95a -6.0033 109a 0.4888 1.09
96a -5.8921 109a 0.4888 1.71
97a -5.8535 108a 0.4632 6.24
97a -5.8535 109a 0.4888 4.79
97a -5.8535 110a 0.7169 4.95
97a -5.8535 111a 0.7787 1.06
98a -5.8043 109a 0.4888 4.33
98a -5.8043 110a 0.7169 7.1

128 singlet∆E (eV): 5.79Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.21
94a -6.1258 112a 0.8079 1.6
95a -6.0033 112a 0.8079 4.2
95a -6.0033 116a 1.1670 1.35
96a -5.8921 108a 0.4632 3.4
96a -5.8921 109a 0.4888 5.11
96a -5.8921 110a 0.7169 3.57
96a -5.8921 111a 0.7787 1.02
96a -5.8921 112a 0.8079 1.9
96a -5.8921 114a 0.9276 1.9

129 singlet∆E (eV): 5.79Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 106a 0.0455 1.2
92a -6.5552 107a 0.1988 2.15
96a -5.8921 109a 0.4888 10.03
96a -5.8921 111a 0.7787 1.93
96a -5.8921 112a 0.8079 1.32
96a -5.8921 114a 0.9276 1.64
97a -5.8535 108a 0.4632 1.08
97a -5.8535 109a 0.4888 1.53
98a -5.8043 110a 0.7169 2.39
98a -5.8043 111a 0.7787 1.86

130 singlet∆E (eV): 5.81Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.31
95a -6.0033 109a 0.4888 1.43
96a -5.8921 110a 0.7169 3.25
96a -5.8921 112a 0.8079 2.75
97a -5.8535 109a 0.4888 3.27
97a -5.8535 111a 0.7787 2.53
97a -5.8535 112a 0.8079 1.07
97a -5.8535 115a 1.1055 1.58
98a -5.8043 109a 0.4888 3.49
98a -5.8043 111a 0.7787 1.81

131 singlet∆E (eV): 5.82Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4872 113a 0.8531 1.33
100a -5.2684 120a 1.3702 1.35
101a -4.7462 119a 1.3501 1.22
101a -4.7462 120a 1.3702 2.55
102a -4.7336 119a 1.3501 21.28
102a -4.7336 122a 1.6119 12.62
102a -4.7336 123a 1.6495 11.95
102a -4.7336 124a 1.7285 10.76
102a -4.7336 125a 1.9467 3.43
102a -4.7336 126a 2.0282 1.69

132 singlet∆E (eV): 5.82Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 112a 0.8079 1.88
93a -6.2336 115a 1.1055 1.09
94a -6.1258 107a 0.1988 1.18
95a -6.0033 109a 0.4888 1.95
96a -5.8921 108a 0.4632 1.13
96a -5.8921 110a 0.7169 1.26
96a -5.8921 111a 0.7787 2.7
96a -5.8921 112a 0.8079 1.29
96a -5.8921 115a 1.1055 2.18
97a -5.8535 109a 0.4888 5.51

133 singlet∆E (eV): 5.82Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 107a 0.1988 1.51
95a -6.0033 108a 0.4632 1.38
96a -5.8921 108a 0.4632 5.3
96a -5.8921 109a 0.4888 11.44
97a -5.8535 108a 0.4632 2.39
97a -5.8535 111a 0.7787 1.08
98a -5.8043 110a 0.7169 1.43
98a -5.8043 112a 0.8079 2.3
99a -5.4872 112a 0.8079 2.18
99a -5.4872 113a 0.8531 1.44

134 singlet∆E (eV): 5.82Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 115a 1.1055 1.87
96a -5.8921 109a 0.4888 1.84
97a -5.8535 110a 0.7169 1.04
98a -5.8043 112a 0.8079 2.35
99a -5.4872 113a 0.8531 1.06
99a -5.4872 114a 0.9276 10.34
99a -5.4872 115a 1.1055 1.75
99a -5.4872 116a 1.1670 1.14
100a -5.2684 118a 1.2471 1.55
101a -4.7462 120a 1.3702 1.24

135 singlet∆E (eV): 5.84Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 109a 0.4888 1.29
95a -6.0033 115a 1.1055 2.24
96a -5.8921 111a 0.7787 1.13
97a -5.8535 109a 0.4888 1.61
97a -5.8535 110a 0.7169 3.94
97a -5.8535 111a 0.7787 2.49
99a -5.4872 111a 0.7787 2.3
99a -5.4872 112a 0.8079 6.04
99a -5.4872 113a 0.8531 2.16
99a -5.4872 114a 0.9276 1.19

136 singlet∆E (eV): 5.85Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 107a 0.1988 1.38
95a -6.0033 108a 0.4632 35.97
95a -6.0033 110a 0.7169 3.94
95a -6.0033 111a 0.7787 1.36
95a -6.0033 114a 0.9276 1.3
95a -6.0033 115a 1.1055 1.8
95a -6.0033 118a 1.2471 1.09
96a -5.8921 109a 0.4888 3.37
97a -5.8535 108a 0.4632 1.02
97a -5.8535 110a 0.7169 1.72

137 singlet∆E (eV): 5.85Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 112a 0.8079 3.27
95a -6.0033 108a 0.4632 2.75
95a -6.0033 109a 0.4888 3.65
95a -6.0033 110a 0.7169 1.56
95a -6.0033 115a 1.1055 1.6
95a -6.0033 118a 1.2471 1.44
96a -5.8921 109a 0.4888 2.86
97a -5.8535 109a 0.4888 1.09
97a -5.8535 111a 0.7787 3.83
97a -5.8535 112a 0.8079 1.18

138 singlet∆E (eV): 5.86Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 106a 0.0455 1.59
94a -6.1258 107a 0.1988 1.3
95a -6.0033 107a 0.1988 3.38
95a -6.0033 108a 0.4632 6.19
95a -6.0033 109a 0.4888 4.47
95a -6.0033 110a 0.7169 1.49
96a -5.8921 109a 0.4888 6.81
96a -5.8921 110a 0.7169 2.7
97a -5.8535 108a 0.4632 1.42
97a -5.8535 110a 0.7169 14

139 singlet∆E (eV): 5.87Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 108a 0.4632 4.27
95a -6.0033 111a 0.7787 1.28
95a -6.0033 115a 1.1055 1.6
96a -5.8921 109a 0.4888 5.46
96a -5.8921 111a 0.7787 3.48
97a -5.8535 109a 0.4888 1.89
97a -5.8535 111a 0.7787 1.27
99a -5.4872 113a 0.8531 2.75
99a -5.4872 117a 1.1884 3.1
100a -5.2684 117a 1.1884 5.11

140 singlet∆E (eV): 5.87Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 107a 0.1988 2.33
94a -6.1258 107a 0.1988 2.15
95a -6.0033 107a 0.1988 1.02
95a -6.0033 108a 0.4632 5.16
95a -6.0033 109a 0.4888 14.75
95a -6.0033 112a 0.8079 3.94
95a -6.0033 115a 1.1055 5.9
95a -6.0033 118a 1.2471 3.27
95a -6.0033 122a 1.6119 3.25
96a -5.8921 109a 0.4888 2.05

141 singlet∆E (eV): 5.88Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 108a 0.4632 7.24
95a -6.0033 115a 1.1055 2.02
95a -6.0033 118a 1.2471 1.16
96a -5.8921 109a 0.4888 3.21
96a -5.8921 110a 0.7169 18.81
97a -5.8535 109a 0.4888 2.49
97a -5.8535 110a 0.7169 2.55
97a -5.8535 111a 0.7787 2.14
98a -5.8043 110a 0.7169 2.18
99a -5.4872 117a 1.1884 1.17

142 singlet∆E (eV): 5.88Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 111a 0.7787 1.49
95a -6.0033 107a 0.1988 1.97
95a -6.0033 108a 0.4632 4.92
96a -5.8921 109a 0.4888 1.51
96a -5.8921 110a 0.7169 6.67
96a -5.8921 111a 0.7787 4.07
97a -5.8535 109a 0.4888 1.51
97a -5.8535 110a 0.7169 7.15
97a -5.8535 111a 0.7787 4.09
97a -5.8535 112a 0.8079 1.8

143 singlet∆E (eV): 5.89Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 108a 0.4632 5.29
96a -5.8921 110a 0.7169 1.33
96a -5.8921 112a 0.8079 1.22
96a -5.8921 115a 1.1055 1.15
98a -5.8043 111a 0.7787 1.48
98a -5.8043 112a 0.8079 3.91
99a -5.4872 113a 0.8531 3.61
100a -5.2684 116a 1.1670 2.73
100a -5.2684 118a 1.2471 1.72
102a -4.7336 117a 1.1884 1.19

144 singlet∆E (eV): 5.90Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 109a 0.4888 1.2
96a -5.8921 110a 0.7169 1.48
97a -5.8535 110a 0.7169 13.67
97a -5.8535 111a 0.7787 1.85
98a -5.8043 111a 0.7787 1.08
99a -5.4872 113a 0.8531 2.68
99a -5.4872 114a 0.9276 1.77
99a -5.4872 115a 1.1055 2.37
99a -5.4872 117a 1.1884 1.34
100a -5.2684 115a 1.1055 1.17

145 singlet∆E (eV): 5.90Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.18
95a -6.0033 107a 0.1988 2.59
95a -6.0033 109a 0.4888 12.33
95a -6.0033 115a 1.1055 1.26
96a -5.8921 109a 0.4888 1.5
96a -5.8921 110a 0.7169 4.4
96a -5.8921 112a 0.8079 3.24
96a -5.8921 115a 1.1055 1.16
98a -5.8043 111a 0.7787 1.39
99a -5.4872 113a 0.8531 1.2

146 singlet∆E (eV): 5.92Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 106a 0.0455 1.63
92a -6.5552 107a 0.1988 1.62
93a -6.2336 115a 1.1055 1.72
94a -6.1258 118a 1.2471 1.05
95a -6.0033 107a 0.1988 2.5
95a -6.0033 109a 0.4888 8.27
95a -6.0033 110a 0.7169 1.71
95a -6.0033 111a 0.7787 1.9
95a -6.0033 115a 1.1055 8.32
95a -6.0033 116a 1.1670 1.12

147 singlet∆E (eV): 5.94Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 106a 0.0455 2.85
93a -6.2336 115a 1.1055 2.83
93a -6.2336 116a 1.1670 1.03
93a -6.2336 118a 1.2471 1.18
94a -6.1258 109a 0.4888 2.26
94a -6.1258 122a 1.6119 1.99
95a -6.0033 110a 0.7169 1.89
95a -6.0033 122a 1.6119 1.29
96a -5.8921 110a 0.7169 3.02
96a -5.8921 115a 1.1055 4.81

148 singlet∆E (eV): 5.95Osc. strength : 9.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 105a -0.0075 1.12
92a -6.5552 106a 0.0455 9.83
93a -6.2336 110a 0.7169 1.83
94a -6.1258 115a 1.1055 1.74
94a -6.1258 116a 1.1670 1.85
94a -6.1258 121a 1.4685 1.26
94a -6.1258 122a 1.6119 1.77
95a -6.0033 108a 0.4632 1.17
95a -6.0033 109a 0.4888 3.89
96a -5.8921 115a 1.1055 2.11

149 singlet∆E (eV): 5.95Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 107a 0.1988 1.19
94a -6.1258 115a 1.1055 1.39
94a -6.1258 122a 1.6119 1.56
96a -5.8921 110a 0.7169 9.35
97a -5.8535 110a 0.7169 2.87
97a -5.8535 115a 1.1055 1.05
97a -5.8535 116a 1.1670 1.2
98a -5.8043 110a 0.7169 1.52
99a -5.4872 110a 0.7169 1.24
99a -5.4872 116a 1.1670 4.59

150 singlet∆E (eV): 5.96Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 107a 0.1988 2.93
93a -6.2336 122a 1.6119 2.59
94a -6.1258 107a 0.1988 2.39
94a -6.1258 108a 0.4632 17.03
94a -6.1258 109a 0.4888 6.38
94a -6.1258 110a 0.7169 1.42
94a -6.1258 115a 1.1055 6.03
94a -6.1258 116a 1.1670 3.31
94a -6.1258 118a 1.2471 7.46
95a -6.0033 109a 0.4888 1.88

151 singlet∆E (eV): 5.97Osc. strength : 6.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 105a -0.0075 1.95
92a -6.5552 106a 0.0455 11.15
94a -6.1258 108a 0.4632 1.61
95a -6.0033 110a 0.7169 2.27
96a -5.8921 111a 0.7787 1.72
96a -5.8921 112a 0.8079 2.36
98a -5.8043 111a 0.7787 1.51
98a -5.8043 112a 0.8079 6.13
99a -5.4872 117a 1.1884 4.12
100a -5.2684 116a 1.1670 1.28

152 singlet∆E (eV): 5.98Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 105a -0.0075 3.13
92a -6.5552 105a -0.0075 1.47
92a -6.5552 106a 0.0455 21.91
92a -6.5552 107a 0.1988 2.43
93a -6.2336 108a 0.4632 1.49
94a -6.1258 108a 0.4632 3.85
94a -6.1258 109a 0.4888 5.53
96a -5.8921 111a 0.7787 1.46
96a -5.8921 112a 0.8079 1.87
97a -5.8535 114a 0.9276 1.11

153 singlet∆E (eV): 5.99Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 106a 0.0455 5.28
92a -6.5552 107a 0.1988 2.66
93a -6.2336 107a 0.1988 13.04
93a -6.2336 109a 0.4888 1.93
94a -6.1258 108a 0.4632 15.93
94a -6.1258 109a 0.4888 6.8
95a -6.0033 110a 0.7169 1.21
96a -5.8921 115a 1.1055 1.32
97a -5.8535 110a 0.7169 6.04
97a -5.8535 111a 0.7787 1.46

154 singlet∆E (eV): 5.99Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.0771 105a -0.0075 1.59
92a -6.5552 106a 0.0455 6.26
96a -5.8921 109a 0.4888 1.43
96a -5.8921 112a 0.8079 1.35
98a -5.8043 111a 0.7787 1.64
98a -5.8043 115a 1.1055 4.14
99a -5.4872 116a 1.1670 5.39
99a -5.4872 117a 1.1884 7.71
99a -5.4872 118a 1.2471 2.4
100a -5.2684 120a 1.3702 1.13

155 singlet∆E (eV): 6.00Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 118a 1.2471 1.11
96a -5.8921 110a 0.7169 1.61
97a -5.8535 110a 0.7169 1.05
97a -5.8535 115a 1.1055 1.55
98a -5.8043 111a 0.7787 3.6
98a -5.8043 112a 0.8079 4.02
98a -5.8043 113a 0.8531 1.41
98a -5.8043 114a 0.9276 3.38
98a -5.8043 115a 1.1055 1.52
99a -5.4872 115a 1.1055 5.39

156 singlet∆E (eV): 6.01Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 115a 1.1055 1.19
98a -5.8043 111a 0.7787 1.34
99a -5.4872 116a 1.1670 1.15
99a -5.4872 118a 1.2471 2.5
102a -4.7336 118a 1.2471 1.91
102a -4.7336 120a 1.3702 6.77
102a -4.7336 121a 1.4685 1.28
102a -4.7336 123a 1.6495 1.92
102a -4.7336 125a 1.9467 5.29
102a -4.7336 126a 2.0282 35.49

157 singlet∆E (eV): 6.01Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 108a 0.4632 6.11
94a -6.1258 107a 0.1988 1.21
94a -6.1258 109a 0.4888 2.82
95a -6.0033 108a 0.4632 2.93
95a -6.0033 109a 0.4888 1.92
95a -6.0033 110a 0.7169 23.33
95a -6.0033 116a 1.1670 1.64
97a -5.8535 112a 0.8079 2.3
97a -5.8535 114a 0.9276 1.31
98a -5.8043 111a 0.7787 2.55

158 singlet∆E (eV): 6.02Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.46
93a -6.2336 107a 0.1988 3.11
93a -6.2336 110a 0.7169 1.12
93a -6.2336 112a 0.8079 3
94a -6.1258 108a 0.4632 6.2
94a -6.1258 115a 1.1055 2.77
95a -6.0033 108a 0.4632 1.6
95a -6.0033 109a 0.4888 2.45
95a -6.0033 110a 0.7169 5.98
95a -6.0033 116a 1.1670 1.06

159 singlet∆E (eV): 6.02Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 109a 0.4888 1.32
95a -6.0033 110a 0.7169 5.84
96a -5.8921 111a 0.7787 1.93
98a -5.8043 110a 0.7169 1.37
98a -5.8043 111a 0.7787 2.03
98a -5.8043 113a 0.8531 5.09
98a -5.8043 114a 0.9276 3.97
99a -5.4872 115a 1.1055 2.18
99a -5.4872 116a 1.1670 9.25
100a -5.2684 116a 1.1670 1.57

160 singlet∆E (eV): 6.03Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 5.77
93a -6.2336 108a 0.4632 18.79
94a -6.1258 107a 0.1988 4.41
94a -6.1258 108a 0.4632 1.78
94a -6.1258 109a 0.4888 1.78
94a -6.1258 114a 0.9276 1.1
94a -6.1258 116a 1.1670 1.08
94a -6.1258 118a 1.2471 1.32
95a -6.0033 109a 0.4888 2.95
95a -6.0033 115a 1.1055 1.38

161 singlet∆E (eV): 6.04Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.82
93a -6.2336 109a 0.4888 1.95
94a -6.1258 110a 0.7169 3.88
95a -6.0033 107a 0.1988 1.04
95a -6.0033 110a 0.7169 8.95
96a -5.8921 110a 0.7169 1.72
96a -5.8921 111a 0.7787 2.13
96a -5.8921 113a 0.8531 1.22
96a -5.8921 115a 1.1055 1.33
97a -5.8535 110a 0.7169 1.59

162 singlet∆E (eV): 6.05Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 108a 0.4632 2.34
95a -6.0033 110a 0.7169 2.03
96a -5.8921 112a 0.8079 4.25
97a -5.8535 111a 0.7787 3.29
97a -5.8535 112a 0.8079 1.24
98a -5.8043 111a 0.7787 10.68
98a -5.8043 112a 0.8079 9.14
98a -5.8043 113a 0.8531 4.03
98a -5.8043 115a 1.1055 1.88
99a -5.4872 117a 1.1884 1.88

163 singlet∆E (eV): 6.06Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.91
93a -6.2336 112a 0.8079 1.83
94a -6.1258 109a 0.4888 1.06
94a -6.1258 110a 0.7169 1.06
95a -6.0033 110a 0.7169 1.99
96a -5.8921 111a 0.7787 2.85
97a -5.8535 111a 0.7787 1.27
97a -5.8535 112a 0.8079 2.99
98a -5.8043 111a 0.7787 5.93
98a -5.8043 112a 0.8079 4.67

164 singlet∆E (eV): 6.07Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 108a 0.4632 2.68
93a -6.2336 109a 0.4888 1.14
94a -6.1258 109a 0.4888 2.36
94a -6.1258 115a 1.1055 1
96a -5.8921 112a 0.8079 1.84
97a -5.8535 113a 0.8531 1.76
98a -5.8043 110a 0.7169 3.06
98a -5.8043 111a 0.7787 2.51
98a -5.8043 112a 0.8079 4.25
98a -5.8043 113a 0.8531 10.81

165 singlet∆E (eV): 6.07Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.34
94a -6.1258 109a 0.4888 6.14
98a -5.8043 110a 0.7169 1.46
98a -5.8043 111a 0.7787 5.37
98a -5.8043 114a 0.9276 2.83
99a -5.4872 118a 1.2471 1.32
99a -5.4872 119a 1.3501 3.21
100a -5.2684 119a 1.3501 9.03
100a -5.2684 121a 1.4685 2.58
101a -4.7462 119a 1.3501 1.01

166 singlet∆E (eV): 6.08Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 10.56
92a -6.5552 108a 0.4632 1.15
93a -6.2336 108a 0.4632 11.99
95a -6.0033 109a 0.4888 1.21
95a -6.0033 110a 0.7169 4.85
97a -5.8535 114a 0.9276 1.44
98a -5.8043 111a 0.7787 1.62
98a -5.8043 112a 0.8079 2.19
99a -5.4872 117a 1.1884 2.64
99a -5.4872 118a 1.2471 1.09

167 singlet∆E (eV): 6.08Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 15.79
92a -6.5552 109a 0.4888 2.04
94a -6.1258 109a 0.4888 4.6
95a -6.0033 109a 0.4888 1.3
95a -6.0033 110a 0.7169 1.36
96a -5.8921 109a 0.4888 1.29
97a -5.8535 111a 0.7787 2.41
98a -5.8043 110a 0.7169 4.15
98a -5.8043 114a 0.9276 5.2
99a -5.4872 120a 1.3702 1.02

168 singlet∆E (eV): 6.09Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.53
93a -6.2336 108a 0.4632 14.96
94a -6.1258 109a 0.4888 14.45
94a -6.1258 110a 0.7169 1.6
94a -6.1258 111a 0.7787 2.61
98a -5.8043 113a 0.8531 1.42
98a -5.8043 114a 0.9276 1.6
98a -5.8043 115a 1.1055 1.17
99a -5.4872 115a 1.1055 2.32
99a -5.4872 117a 1.1884 3.01

169 singlet∆E (eV): 6.11Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 2.75
93a -6.2336 109a 0.4888 9.79
94a -6.1258 109a 0.4888 2.19
94a -6.1258 110a 0.7169 2.15
96a -5.8921 113a 0.8531 1.42
97a -5.8535 111a 0.7787 1.85
97a -5.8535 113a 0.8531 5.66
98a -5.8043 110a 0.7169 1.59
98a -5.8043 112a 0.8079 1.65
98a -5.8043 113a 0.8531 5.07

170 singlet∆E (eV): 6.12Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 3.34
93a -6.2336 109a 0.4888 1.17
97a -5.8535 111a 0.7787 1.66
97a -5.8535 113a 0.8531 2.77
98a -5.8043 111a 0.7787 1.13
98a -5.8043 113a 0.8531 6.14
98a -5.8043 114a 0.9276 1.78
102a -4.7336 121a 1.4685 1.07
102a -4.7336 123a 1.6495 4.52
102a -4.7336 124a 1.7285 5.35

171 singlet∆E (eV): 6.12Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 109a 0.4888 2.51
96a -5.8921 109a 0.4888 2.81
96a -5.8921 111a 0.7787 20.56
96a -5.8921 112a 0.8079 1.81
96a -5.8921 114a 0.9276 1.08
97a -5.8535 109a 0.4888 1.51
97a -5.8535 111a 0.7787 5.32
97a -5.8535 112a 0.8079 4.07
97a -5.8535 113a 0.8531 1.42
98a -5.8043 111a 0.7787 1.99

172 singlet∆E (eV): 6.13Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 109a 0.4888 6.69
94a -6.1258 108a 0.4632 1.56
94a -6.1258 109a 0.4888 2.37
94a -6.1258 110a 0.7169 6.49
94a -6.1258 113a 0.8531 1.07
97a -5.8535 113a 0.8531 1.72
97a -5.8535 114a 0.9276 2.89
98a -5.8043 115a 1.1055 2.19
98a -5.8043 118a 1.2471 1.96
99a -5.4872 120a 1.3702 1.42

173 singlet∆E (eV): 6.13Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 109a 0.4888 5.51
94a -6.1258 109a 0.4888 2.26
94a -6.1258 110a 0.7169 1.47
96a -5.8921 109a 0.4888 1.69
96a -5.8921 111a 0.7787 5
96a -5.8921 112a 0.8079 2.28
96a -5.8921 113a 0.8531 3.12
97a -5.8535 111a 0.7787 5.21
98a -5.8043 113a 0.8531 2.57
98a -5.8043 114a 0.9276 1.9

174 singlet∆E (eV): 6.14Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.28
93a -6.2336 109a 0.4888 4.15
94a -6.1258 109a 0.4888 2.85
96a -5.8921 111a 0.7787 2.47
96a -5.8921 114a 0.9276 2.02
97a -5.8535 111a 0.7787 1.25
97a -5.8535 113a 0.8531 1.85
99a -5.4872 117a 1.1884 1.49
100a -5.2684 120a 1.3702 3.85
100a -5.2684 121a 1.4685 2.02

175 singlet∆E (eV): 6.14Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 110a 0.7169 1.9
94a -6.1258 108a 0.4632 1.78
94a -6.1258 110a 0.7169 9.02
97a -5.8535 111a 0.7787 3.02
97a -5.8535 112a 0.8079 1.13
97a -5.8535 113a 0.8531 3.88
97a -5.8535 114a 0.9276 7.4
97a -5.8535 115a 1.1055 1.49
98a -5.8043 111a 0.7787 8.53
98a -5.8043 113a 0.8531 8.62

176 singlet∆E (eV): 6.16Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 108a 0.4632 5.35
93a -6.2336 109a 0.4888 5.26
93a -6.2336 111a 0.7787 1.54
94a -6.1258 108a 0.4632 7.11
94a -6.1258 110a 0.7169 1.99
96a -5.8921 112a 0.8079 1.34
96a -5.8921 113a 0.8531 7.23
96a -5.8921 115a 1.1055 2.18
97a -5.8535 110a 0.7169 1.25
97a -5.8535 111a 0.7787 1.61

177 singlet∆E (eV): 6.16Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 109a 0.4888 3.64
93a -6.2336 110a 0.7169 1.56
96a -5.8921 113a 0.8531 2.05
96a -5.8921 114a 0.9276 2.05
97a -5.8535 111a 0.7787 2.14
98a -5.8043 114a 0.9276 5.33
98a -5.8043 115a 1.1055 2.87
99a -5.4872 118a 1.2471 1.2
99a -5.4872 119a 1.3501 1.28
99a -5.4872 121a 1.4685 3.43

178 singlet∆E (eV): 6.17Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 108a 0.4632 1.38
93a -6.2336 109a 0.4888 3.72
94a -6.1258 109a 0.4888 2.02
95a -6.0033 112a 0.8079 1.36
96a -5.8921 113a 0.8531 3.16
97a -5.8535 114a 0.9276 1.2
99a -5.4872 116a 1.1670 1.79
99a -5.4872 119a 1.3501 2.74
99a -5.4872 120a 1.3702 1.29
100a -5.2684 122a 1.6119 3.16

179 singlet∆E (eV): 6.17Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 108a 0.4632 1.11
96a -5.8921 110a 0.7169 1.76
96a -5.8921 111a 0.7787 1.85
96a -5.8921 112a 0.8079 2.79
96a -5.8921 113a 0.8531 13.51
96a -5.8921 114a 0.9276 17.81
97a -5.8535 113a 0.8531 1.61
97a -5.8535 114a 0.9276 7.02
98a -5.8043 115a 1.1055 5.06
99a -5.4872 118a 1.2471 1.29

180 singlet∆E (eV): 6.18Osc. strength : 7.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 108a 0.4632 4.09
93a -6.2336 110a 0.7169 6.5
94a -6.1258 109a 0.4888 4.35
94a -6.1258 117a 1.1884 1.15
95a -6.0033 110a 0.7169 1.41
95a -6.0033 112a 0.8079 1.35
96a -5.8921 113a 0.8531 8.37
96a -5.8921 114a 0.9276 4.12
97a -5.8535 111a 0.7787 1.4
97a -5.8535 112a 0.8079 3.26

181 singlet∆E (eV): 6.19Osc. strength : 4.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 109a 0.4888 7.67
93a -6.2336 110a 0.7169 1.46
95a -6.0033 111a 0.7787 1.81
95a -6.0033 113a 0.8531 1.54
95a -6.0033 115a 1.1055 1.28
96a -5.8921 112a 0.8079 3.26
96a -5.8921 113a 0.8531 7.51
96a -5.8921 114a 0.9276 3.2
96a -5.8921 115a 1.1055 4.01
97a -5.8535 113a 0.8531 9.62

182 singlet∆E (eV): 6.19Osc. strength : 6.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 109a 0.4888 6.27
94a -6.1258 110a 0.7169 5.59
97a -5.8535 114a 0.9276 2.54
98a -5.8043 115a 1.1055 2.52
99a -5.4872 117a 1.1884 2.76
102a -4.7336 121a 1.4685 1
102a -4.7336 122a 1.6119 1.27
102a -4.7336 124a 1.7285 4.27
102a -4.7336 127a 2.1298 10.93
102a -4.7336 128a 2.2251 1.5

183 singlet∆E (eV): 6.20Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0033 111a 0.7787 2.54
97a -5.8535 113a 0.8531 1.02
98a -5.8043 115a 1.1055 1.63
100a -5.2684 121a 1.4685 2.91
100a -5.2684 122a 1.6119 3.2
102a -4.7336 121a 1.4685 1.25
102a -4.7336 123a 1.6495 1.67
102a -4.7336 124a 1.7285 2.89
102a -4.7336 126a 2.0282 7.57
102a -4.7336 128a 2.2251 7.22

184 singlet∆E (eV): 6.20Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.66
94a -6.1258 110a 0.7169 23.12
95a -6.0033 111a 0.7787 1.34
95a -6.0033 112a 0.8079 1.22
96a -5.8921 112a 0.8079 1.02
96a -5.8921 113a 0.8531 1.13
96a -5.8921 114a 0.9276 5.02
96a -5.8921 115a 1.1055 1.17
97a -5.8535 113a 0.8531 1.78
97a -5.8535 114a 0.9276 1.15

185 singlet∆E (eV): 6.21Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 110a 0.7169 1.04
97a -5.8535 113a 0.8531 1.84
98a -5.8043 113a 0.8531 1.08
98a -5.8043 115a 1.1055 4.63
98a -5.8043 117a 1.1884 1.38
99a -5.4872 117a 1.1884 1.06
99a -5.4872 119a 1.3501 3.23
99a -5.4872 120a 1.3702 4.72
99a -5.4872 121a 1.4685 2.07
100a -5.2684 120a 1.3702 3.75

186 singlet∆E (eV): 6.23Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 109a 0.4888 3.08
95a -6.0033 109a 0.4888 1.57
95a -6.0033 111a 0.7787 3.33
95a -6.0033 112a 0.8079 6.3
95a -6.0033 113a 0.8531 4.37
96a -5.8921 112a 0.8079 1.61
96a -5.8921 113a 0.8531 9.22
96a -5.8921 114a 0.9276 2.69
96a -5.8921 115a 1.1055 3.29
97a -5.8535 111a 0.7787 2.44

187 singlet∆E (eV): 6.24Osc. strength : 9.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 109a 0.4888 1
95a -6.0033 109a 0.4888 2.21
95a -6.0033 111a 0.7787 10.85
95a -6.0033 112a 0.8079 3.81
95a -6.0033 113a 0.8531 1.91
97a -5.8535 112a 0.8079 1.53
97a -5.8535 114a 0.9276 1.97
97a -5.8535 116a 1.1670 1.01
98a -5.8043 115a 1.1055 4.43
99a -5.4872 118a 1.2471 1.02

188 singlet∆E (eV): 6.24Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 110a 0.7169 3.05
95a -6.0033 109a 0.4888 1.69
95a -6.0033 111a 0.7787 2.57
95a -6.0033 112a 0.8079 3.53
95a -6.0033 113a 0.8531 3.15
96a -5.8921 114a 0.9276 1.05
97a -5.8535 114a 0.9276 1.28
100a -5.2684 122a 1.6119 1.13
102a -4.7336 123a 1.6495 1.24
102a -4.7336 124a 1.7285 3.64

189 singlet∆E (eV): 6.25Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.8921 113a 0.8531 1.73
97a -5.8535 115a 1.1055 1.6
98a -5.8043 115a 1.1055 1.47
98a -5.8043 118a 1.2471 5.4
99a -5.4872 119a 1.3501 1.02
99a -5.4872 120a 1.3702 3.44
99a -5.4872 121a 1.4685 1.83
100a -5.2684 122a 1.6119 1.46
100a -5.2684 123a 1.6495 1.94
101a -4.7462 124a 1.7285 3.78

190 singlet∆E (eV): 6.26Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 108a 0.4632 1.95
92a -6.5552 111a 0.7787 1.09
93a -6.2336 110a 0.7169 3.29
94a -6.1258 109a 0.4888 1.1
94a -6.1258 110a 0.7169 1.56
94a -6.1258 111a 0.7787 1.04
95a -6.0033 108a 0.4632 2.08
95a -6.0033 111a 0.7787 28.57
95a -6.0033 112a 0.8079 4.23
95a -6.0033 113a 0.8531 12.1

191 singlet∆E (eV): 6.26Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 110a 0.7169 2.79
95a -6.0033 111a 0.7787 2.11
95a -6.0033 113a 0.8531 1.75
98a -5.8043 116a 1.1670 5.15
98a -5.8043 117a 1.1884 8.81
98a -5.8043 118a 1.2471 4.63
99a -5.4872 120a 1.3702 2.55
99a -5.4872 121a 1.4685 1.73
100a -5.2684 119a 1.3501 1.31
100a -5.2684 121a 1.4685 1.14

192 singlet∆E (eV): 6.27Osc. strength : 6.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 110a 0.7169 7.74
94a -6.1258 110a 0.7169 2.22
96a -5.8921 113a 0.8531 3.8
96a -5.8921 114a 0.9276 2.5
96a -5.8921 115a 1.1055 3.63
97a -5.8535 115a 1.1055 1.55
97a -5.8535 118a 1.2471 1.21
98a -5.8043 113a 0.8531 1.26
98a -5.8043 116a 1.1670 3.48
98a -5.8043 117a 1.1884 8.68

193 singlet∆E (eV): 6.27Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 110a 0.7169 4.01
95a -6.0033 111a 0.7787 1.29
95a -6.0033 114a 0.9276 1.14
96a -5.8921 116a 1.1670 1.62
98a -5.8043 116a 1.1670 1.76
101a -4.7462 124a 1.7285 5.37
101a -4.7462 125a 1.9467 8.83
101a -4.7462 126a 2.0282 16.12
101a -4.7462 127a 2.1298 8.37
101a -4.7462 128a 2.2251 4.46

194 singlet∆E (eV): 6.28Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 110a 0.7169 2.2
95a -6.0033 112a 0.8079 1.18
95a -6.0033 113a 0.8531 5.17
95a -6.0033 115a 1.1055 4.78
95a -6.0033 116a 1.1670 2.84
96a -5.8921 111a 0.7787 5.44
96a -5.8921 113a 0.8531 5.48
96a -5.8921 114a 0.9276 13.01
96a -5.8921 115a 1.1055 1.21
96a -5.8921 116a 1.1670 13.28

195 singlet∆E (eV): 6.28Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 110a 0.7169 1.08
93a -6.2336 112a 0.8079 1.94
93a -6.2336 115a 1.1055 1.67
94a -6.1258 111a 0.7787 1.09
94a -6.1258 112a 0.8079 1.2
94a -6.1258 114a 0.9276 1.11
94a -6.1258 115a 1.1055 1.75
95a -6.0033 112a 0.8079 1.6
95a -6.0033 113a 0.8531 1.33
96a -5.8921 115a 1.1055 3.48

196 singlet∆E (eV): 6.30Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 111a 0.7787 1.36
93a -6.2336 110a 0.7169 4.76
93a -6.2336 115a 1.1055 1.24
94a -6.1258 113a 0.8531 1.4
95a -6.0033 113a 0.8531 3.09
95a -6.0033 114a 0.9276 6.68
95a -6.0033 115a 1.1055 1.12
95a -6.0033 118a 1.2471 1.14
96a -5.8921 112a 0.8079 3.8
96a -5.8921 113a 0.8531 3.9

197 singlet∆E (eV): 6.31Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5552 107a 0.1988 1.36
92a -6.5552 108a 0.4632 1.44
92a -6.5552 109a 0.4888 1.96
93a -6.2336 110a 0.7169 4.05
96a -5.8921 112a 0.8079 1.38
96a -5.8921 113a 0.8531 1.46
96a -5.8921 116a 1.1670 5.62
96a -5.8921 118a 1.2471 1.67
97a -5.8535 116a 1.1670 3.5
97a -5.8535 118a 1.2471 2.4

198 singlet∆E (eV): 6.32Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1258 114a 0.9276 2.47
96a -5.8921 112a 0.8079 2.32
96a -5.8921 115a 1.1055 6.26
96a -5.8921 116a 1.1670 1.48
96a -5.8921 117a 1.1884 4.57
97a -5.8535 115a 1.1055 2.1
97a -5.8535 116a 1.1670 7.54
97a -5.8535 117a 1.1884 3.75
97a -5.8535 118a 1.2471 4.82
98a -5.8043 117a 1.1884 6.06

199 singlet∆E (eV): 6.32Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 110a 0.7169 4.68
95a -6.0033 114a 0.9276 1.22
95a -6.0033 115a 1.1055 1.63
96a -5.8921 115a 1.1055 1.06
96a -5.8921 116a 1.1670 6.89
97a -5.8535 115a 1.1055 3.97
98a -5.8043 115a 1.1055 1.28
98a -5.8043 118a 1.2471 1.27
99a -5.4872 120a 1.3702 1.84
99a -5.4872 121a 1.4685 1.16

200 singlet∆E (eV): 6.32Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2336 110a 0.7169 7.5
95a -6.0033 112a 0.8079 1.4
95a -6.0033 114a 0.9276 1.55
96a -5.8921 112a 0.8079 3.64
96a -5.8921 114a 0.9276 4.45
96a -5.8921 116a 1.1670 3.78
96a -5.8921 117a 1.1884 2.17
98a -5.8043 113a 0.8531 1.04
98a -5.8043 116a 1.1670 2.28
99a -5.4872 119a 1.3501 11.5

Final results

Total Energy -2311.73135817 Eh
Final Single Point Energy -2311.66147247
CPCM Dielectric -0.85368351 Eh
Nuclear Repulsion 2668.50594683 Eh

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