GENERAL INFO

Title: /Principal_dataset/3g 3g-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328753
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 1.756929
S2 C20 1.758664
H3 C11 1.084261
N4 C23 1.382679
N4 H27 1.010274
N4 H28 1.030428
N5 C17 1.378636
N5 H30 1.010727
N5 H29 1.032262
O6 C26 1.265493
O7 C16 1.265535
C8 C15 1.518512
C8 H31 1.093370
C8 C12 1.519138
C8 C25 1.517921
C9 H32 1.084807
C9 C11 1.386136
C9 C10 1.386081
C10 H33 1.080016
C10 C12 1.394810
C11 C13 1.384449
C12 C14 1.398113
C13 H34 1.083577
C13 C14 1.387307
C14 Cl35 1.739750
C15 C17 1.386040
C15 C16 1.431978
C16 N18 1.367301
C17 N19 1.348242
N18 C20 1.334292
N19 C20 1.341451
N21 C23 1.344091
N21 C22 1.343159
C22 N24 1.332977
C23 C25 1.393310
N24 C26 1.368422
C25 C26 1.430812

Solvation input

CPCM Dielectric -0.87240264Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2311.72489643 Eh
Nuclear Repulsion 2761.63847759 Eh
Electronic Energy -5073.36337403 Eh
One Electron Energy -8767.41143320 Eh
Two Electron Energy 3694.04805917 Eh
Potential Energy -4615.65059707 Eh
Kinetic Energy 2303.92570064 Eh
Virial Ratio 2.00338518

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 9.31233 -6.82068 2.49165
y 3.36216 -3.43473 -0.07257
z 8.25336 2.80100 11.05436
μ [Debye] 28.80345

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 -84.955529 0.00 0 0.0000
1 singlet -84.823749 3.59 28922 345.759 1.80E-02 -1.45E-01 9.41E-02 4.18E-01 4.53E-01
2 singlet -84.821633 3.64 29387 340.294 3.68E-02 -5.84E-01 1.53E-01 -2.17E-01 6.42E-01
3 singlet -84.814791 3.83 30888 323.750 2.58E-02 -5.09E-01 5.68E-02 1.12E-01 5.25E-01
4 singlet -84.808940 3.99 32172 310.829 9.23E-02 1.51E-01 -5.45E-02 9.58E-01 9.72E-01
5 singlet -84.806740 4.05 32655 306.232 2.85E-02 -4.14E-01 2.03E-01 2.73E-01 5.36E-01
6 singlet -84.805108 4.09 33013 302.911 3.56E-02 1.17E-01 5.81E-01 6.02E-02 5.96E-01
7 singlet -84.804773 4.10 33087 302.236 9.40E-02 8.64E-01 -2.96E-01 3.17E-01 9.67E-01
8 singlet -84.804244 4.12 33203 301.181 4.32E-02 -4.26E-01 -4.90E-01 -7.65E-02 6.54E-01
9 singlet -84.802503 4.16 33585 297.753 2.39E-03 -5.34E-02 -1.23E-01 -7.36E-02 1.53E-01
10 singlet -84.801144 4.20 33883 295.133 2.37E-03 1.47E-01 -3.46E-02 -1.83E-03 1.51E-01
11 singlet -84.800993 4.21 33916 294.845 1.20E-01 -9.66E-01 4.23E-01 2.42E-01 1.08
12 singlet -84.800674 4.21 33987 294.236 1.43E-02 -2.20E-02 3.36E-01 1.60E-01 3.73E-01
13 singlet -84.798310 4.28 34505 289.813 4.00E-02 -5.48E-01 2.77E-01 5.71E-02 6.17E-01
14 singlet -84.797649 4.30 34650 288.599 1.21E-03 8.38E-03 -7.68E-02 7.42E-02 1.07E-01
15 singlet -84.797121 4.31 34766 287.637 3.55E-01 -1.64 6.22E-01 5.17E-01 1.83
16 singlet -84.795460 4.36 35131 284.653 4.28E-04 -1.95E-02 3.07E-02 -5.18E-02 6.34E-02
17 singlet -84.793878 4.40 35478 281.867 2.49E-02 3.52E-01 -1.83E-01 -2.71E-01 4.81E-01
18 singlet -84.792678 4.43 35741 279.790 1.41E-03 8.79E-02 6.61E-02 3.03E-02 1.14E-01
19 singlet -84.790554 4.49 36208 276.188 6.55E-03 -6.52E-02 -1.02E-01 -2.11E-01 2.44E-01
20 singlet -84.789727 4.51 36389 274.809 8.83E-02 -9.23E-02 -4.66E-02 8.88E-01 8.94E-01
21 singlet -84.787437 4.57 36892 271.066 2.55E-02 -1.58E-01 -4.11E-01 -1.82E-01 4.77E-01
22 singlet -84.786409 4.60 37117 269.418 4.69E-02 -5.86E-02 1.35E-01 6.28E-01 6.45E-01
23 singlet -84.786294 4.61 37143 269.235 5.72E-02 1.77E-01 3.99E-01 -5.62E-01 7.12E-01
24 singlet -84.785284 4.63 37364 267.637 3.70E-02 4.59E-01 -9.17E-02 3.27E-01 5.71E-01
25 singlet -84.784638 4.65 37506 266.627 1.97E-03 6.60E-02 9.51E-02 6.25E-02 1.31E-01
26 singlet -84.784335 4.66 37572 266.155 3.28E-03 1.30E-01 8.43E-02 -6.83E-02 1.69E-01
27 singlet -84.783677 4.68 37717 265.135 8.82E-03 -2.68E-01 -6.14E-02 3.67E-02 2.77E-01
28 singlet -84.782112 4.72 38060 262.743 9.12E-04 1.97E-02 -7.20E-02 4.81E-02 8.88E-02
29 singlet -84.781333 4.74 38231 261.568 7.37E-03 9.16E-02 -1.15E-02 -2.34E-01 2.52E-01
30 singlet -84.781239 4.74 38252 261.427 1.18E-02 -2.74E-01 9.80E-02 1.31E-01 3.19E-01
31 singlet -84.781083 4.75 38286 261.192 6.64E-04 -2.39E-03 -7.55E-02 1.18E-03 7.56E-02
32 singlet -84.780524 4.76 38409 260.359 4.31E-03 5.55E-02 1.66E-01 7.88E-02 1.92E-01
33 singlet -84.780040 4.78 38515 259.640 1.68E-02 3.35E-01 1.43E-02 1.75E-01 3.79E-01
34 singlet -84.779487 4.79 38637 258.825 4.12E-02 -4.49E-01 1.73E-01 3.45E-01 5.93E-01
35 singlet -84.779295 4.80 38679 258.542 1.91E-02 3.61E-01 5.62E-02 -1.72E-01 4.04E-01
36 singlet -84.778475 4.82 38859 257.345 3.15E-02 -3.60E-01 -2.68E-02 3.70E-01 5.17E-01
37 singlet -84.777652 4.84 39039 256.154 1.58E-02 -5.56E-02 2.45E-02 -3.60E-01 3.65E-01
38 singlet -84.777485 4.84 39076 255.914 1.81E-03 -1.23E-01 2.67E-03 -9.49E-03 1.23E-01
39 singlet -84.777309 4.85 39115 255.662 1.98E-03 -6.70E-02 -9.41E-02 -5.77E-02 1.29E-01
40 singlet -84.777152 4.85 39149 255.437 6.33E-03 -1.44E-01 9.36E-02 1.53E-01 2.30E-01
41 singlet -84.776522 4.87 39287 254.537 4.34E-02 2.59E-01 -5.32E-01 -1.12E-01 6.03E-01
42 singlet -84.775626 4.90 39484 253.270 7.15E-03 -2.07E-01 -1.16E-01 5.46E-02 2.44E-01
43 singlet -84.774835 4.92 39658 252.161 4.85E-02 3.15E-01 3.42E-01 4.31E-01 6.34E-01
44 singlet -84.774521 4.93 39727 251.723 1.75E-02 3.95E-02 -4.14E-02 -3.77E-01 3.81E-01
45 singlet -84.773223 4.96 40011 249.932 3.57E-02 -2.17E-02 -1.74E-02 -5.41E-01 5.42E-01
46 singlet -84.772599 4.98 40148 249.079 1.19E-02 2.67E-01 -1.43E-01 7.51E-02 3.12E-01
47 singlet -84.771538 5.01 40381 247.642 5.94E-02 -5.33E-01 1.97E-01 -4.00E-01 6.96E-01
48 singlet -84.770804 5.03 40542 246.659 4.28E-03 1.50E-01 -8.09E-02 -7.47E-02 1.86E-01
49 singlet -84.770031 5.05 40712 245.631 2.72E-02 -3.99E-01 -1.62E-01 1.87E-01 4.69E-01
50 singlet -84.769445 5.06 40841 244.857 4.05E-02 4.46E-01 -2.23E-01 -2.79E-01 5.71E-01
51 singlet -84.769367 5.07 40858 244.755 3.12E-02 4.40E-01 -1.41E-01 -1.94E-01 5.01E-01
52 singlet -84.767825 5.11 41196 242.744 1.80E-02 -2.01E-01 1.93E-01 -2.57E-01 3.79E-01
53 singlet -84.767590 5.11 41248 242.440 8.06E-03 1.31E-01 -1.35E-01 1.69E-01 2.53E-01
54 singlet -84.766953 5.13 41387 241.622 7.08E-04 1.53E-02 -1.52E-03 -7.34E-02 7.50E-02
55 singlet -84.766733 5.14 41436 241.340 1.33E-02 -2.92E-01 -3.92E-02 1.37E-01 3.25E-01
56 singlet -84.766649 5.14 41454 241.232 1.62E-02 -5.95E-02 5.29E-02 -3.50E-01 3.59E-01
57 singlet -84.765655 5.17 41672 239.970 3.16E-03 -1.54E-01 -3.27E-02 -1.06E-02 1.58E-01
58 singlet -84.765474 5.17 41712 239.742 1.55E-02 -3.30E-02 3.41E-01 -7.34E-02 3.50E-01
59 singlet -84.765104 5.18 41793 239.275 2.86E-02 -4.32E-02 1.35E-01 4.53E-01 4.75E-01
60 singlet -84.764766 5.19 41867 238.851 4.96E-03 -3.20E-02 1.89E-01 -4.49E-02 1.97E-01
61 singlet -84.764650 5.19 41893 238.706 6.03E-03 1.12E-01 4.15E-02 1.81E-01 2.17E-01
62 singlet -84.764474 5.20 41932 238.486 2.91E-03 -1.81E-02 -5.43E-02 -1.39E-01 1.51E-01
63 singlet -84.763969 5.21 42042 237.858 1.81E-02 1.04E-01 -2.47E-03 3.61E-01 3.76E-01
64 singlet -84.763672 5.22 42108 237.489 6.08E-03 1.94E-01 5.54E-02 8.15E-02 2.18E-01
65 singlet -84.763516 5.22 42142 237.296 8.04E-03 -1.81E-01 1.10E-01 -1.32E-01 2.50E-01
66 singlet -84.763317 5.23 42186 237.050 5.13E-03 -1.82E-01 4.22E-02 -7.07E-02 2.00E-01
67 singlet -84.762844 5.24 42289 236.469 1.62E-02 -1.27E-01 3.11E-01 1.13E-01 3.55E-01
68 singlet -84.762668 5.25 42328 236.253 5.96E-03 -1.07E-01 -1.50E-01 -1.10E-01 2.15E-01
69 singlet -84.761899 5.27 42497 235.315 1.34E-03 5.72E-02 4.30E-02 -7.24E-02 1.01E-01
70 singlet -84.761637 5.28 42554 234.997 4.74E-03 -1.14E-01 -1.51E-01 -2.42E-02 1.91E-01
71 singlet -84.761502 5.28 42584 234.833 6.14E-03 -6.49E-02 -1.49E-01 1.45E-01 2.17E-01
72 singlet -84.761131 5.29 42665 234.385 2.05E-02 3.04E-01 -1.08E-01 -2.32E-01 3.97E-01
73 singlet -84.760773 5.30 42744 233.955 5.29E-03 1.40E-01 -4.38E-02 1.38E-01 2.02E-01
74 singlet -84.760494 5.31 42805 233.620 1.22E-02 -1.51E-01 -2.98E-02 -2.65E-01 3.06E-01
75 singlet -84.760079 5.32 42896 233.123 1.60E-02 -1.93E-01 -2.19E-01 1.93E-01 3.51E-01
76 singlet -84.759467 5.34 43030 232.396 1.46E-03 -2.17E-02 -5.91E-02 -8.52E-02 1.06E-01
77 singlet -84.758834 5.35 43169 231.648 2.22E-02 2.81E-01 -2.97E-01 -3.99E-02 4.11E-01
78 singlet -84.758569 5.36 43227 231.337 2.51E-03 3.40E-03 -1.34E-01 -3.15E-02 1.38E-01
79 singlet -84.758424 5.36 43259 231.166 2.08E-02 2.59E-01 2.17E-01 -2.10E-01 3.98E-01
80 singlet -84.758327 5.37 43281 231.052 6.42E-03 -1.73E-01 -1.26E-01 -5.27E-02 2.21E-01
81 singlet -84.758131 5.37 43324 230.823 5.68E-03 1.97E-01 -5.29E-02 -3.82E-02 2.07E-01
82 singlet -84.757626 5.39 43435 230.234 1.17E-02 -5.06E-02 2.15E-01 -1.99E-01 2.98E-01
83 singlet -84.757412 5.39 43481 229.986 3.79E-02 -4.54E-01 -2.63E-01 -1.03E-01 5.36E-01
84 singlet -84.757118 5.40 43546 229.645 2.47E-02 -2.50E-01 -3.43E-01 -7.92E-02 4.32E-01
85 singlet -84.756461 5.42 43690 228.887 6.46E-03 -1.45E-01 7.93E-02 -1.45E-01 2.20E-01
86 singlet -84.756276 5.42 43731 228.674 1.73E-02 1.45E-01 3.29E-01 2.17E-02 3.61E-01
87 singlet -84.755857 5.43 43823 228.194 1.44E-02 -8.04E-02 -2.46E-01 2.04E-01 3.29E-01
88 singlet -84.755711 5.44 43855 228.028 1.72E-03 1.92E-03 -6.93E-02 -9.00E-02 1.13E-01
89 singlet -84.755327 5.45 43939 227.590 2.16E-02 -2.90E-01 -2.43E-01 -1.36E-01 4.03E-01
90 singlet -84.755101 5.45 43989 227.333 1.39E-02 -2.05E-01 -1.29E-01 -2.13E-01 3.23E-01
91 singlet -84.754975 5.46 44016 227.191 1.48E-02 3.32E-01 1.17E-02 -2.39E-02 3.33E-01
92 singlet -84.754593 5.47 44100 226.759 1.29E-02 -2.67E-01 -5.75E-02 1.48E-01 3.11E-01
93 singlet -84.754128 5.48 44202 226.236 1.81E-02 1.54E-02 1.69E-01 -3.25E-01 3.67E-01
94 singlet -84.753836 5.49 44266 225.908 1.47E-03 7.33E-02 -5.81E-02 -4.71E-02 1.04E-01
95 singlet -84.753089 5.51 44430 225.075 4.59E-03 9.37E-02 -3.20E-02 1.55E-01 1.84E-01
96 singlet -84.752585 5.52 44541 224.515 3.87E-03 -1.55E-01 -4.05E-02 -5.40E-02 1.69E-01
97 singlet -84.752043 5.54 44660 223.918 1.99E-02 2.25E-01 -1.40E-01 -2.76E-01 3.83E-01
98 singlet -84.751379 5.56 44805 223.189 1.72E-02 -3.24E-01 1.29E-01 -7.03E-02 3.55E-01
99 singlet -84.751183 5.56 44849 222.974 8.22E-04 -5.82E-02 1.04E-02 5.04E-02 7.77E-02
100 singlet -84.750876 5.57 44916 222.640 5.89E-03 -3.48E-02 -5.66E-02 1.96E-01 2.07E-01
101 singlet -84.750796 5.57 44934 222.553 1.66E-02 -2.19E-01 -2.03E-01 1.80E-01 3.49E-01
102 singlet -84.750013 5.59 45105 221.705 9.98E-03 -2.23E-01 -1.49E-01 -2.62E-02 2.69E-01
103 singlet -84.749848 5.60 45142 221.528 2.22E-03 -7.74E-02 1.00E-01 -1.42E-02 1.27E-01
104 singlet -84.749600 5.60 45196 221.261 2.14E-02 -2.70E-01 1.61E-01 2.38E-01 3.95E-01
105 singlet -84.749444 5.61 45230 221.094 2.66E-02 2.80E-01 -3.19E-01 -1.17E-01 4.40E-01
106 singlet -84.748878 5.62 45354 220.488 2.70E-02 -4.25E-01 -1.04E-01 -7.00E-02 4.43E-01
107 singlet -84.748476 5.63 45443 220.060 3.58E-04 -1.11E-02 3.26E-02 -3.74E-02 5.08E-02
108 singlet -84.748200 5.64 45503 219.767 9.48E-03 -2.42E-01 2.27E-02 9.62E-02 2.61E-01
109 singlet -84.747632 5.66 45628 219.167 8.42E-03 -2.24E-01 -3.35E-02 -9.62E-02 2.46E-01
110 singlet -84.747347 5.66 45691 218.866 2.70E-02 4.05E-01 -1.64E-01 5.63E-02 4.41E-01
111 singlet -84.747302 5.67 45700 218.819 6.51E-03 -2.94E-03 1.15E-01 -1.83E-01 2.16E-01
112 singlet -84.746838 5.68 45802 218.332 2.43E-02 4.02E-01 -1.02E-01 4.72E-02 4.18E-01
113 singlet -84.746588 5.69 45857 218.071 2.63E-02 -4.05E-01 -9.92E-02 1.23E-01 4.35E-01
114 singlet -84.746247 5.69 45932 217.716 4.65E-03 6.46E-02 1.70E-01 -1.21E-03 1.82E-01
115 singlet -84.745932 5.70 46001 217.389 7.39E-03 -2.24E-01 2.87E-02 4.23E-02 2.30E-01
116 singlet -84.745779 5.71 46035 217.230 5.20E-02 3.75E-01 -3.39E-01 -3.40E-01 6.10E-01
117 singlet -84.745010 5.73 46203 216.437 6.67E-03 9.92E-02 1.92E-01 -2.34E-02 2.18E-01
118 singlet -84.744637 5.74 46285 216.054 2.04E-02 1.26E-01 -3.36E-01 -1.28E-01 3.81E-01
119 singlet -84.744383 5.75 46341 215.794 2.56E-03 3.55E-02 9.44E-02 8.97E-02 1.35E-01
120 singlet -84.744174 5.75 46387 215.581 6.30E-03 1.76E-01 -1.32E-02 1.15E-01 2.11E-01
121 singlet -84.744065 5.75 46411 215.470 2.23E-03 9.90E-02 6.21E-02 4.68E-02 1.25E-01
122 singlet -84.743588 5.77 46515 214.985 3.13E-03 -1.48E-01 1.54E-02 -3.56E-03 1.48E-01
123 singlet -84.743238 5.78 46592 214.630 2.25E-02 -3.89E-01 -2.16E-02 -8.42E-02 3.99E-01
124 singlet -84.743089 5.78 46625 214.479 1.73E-02 -2.17E-01 7.00E-02 -2.64E-01 3.49E-01
125 singlet -84.742959 5.78 46653 214.349 3.03E-03 1.24E-01 7.07E-02 3.12E-02 1.46E-01
126 singlet -84.742444 5.80 46767 213.830 3.97E-03 -1.25E-01 8.75E-02 6.73E-02 1.67E-01
127 singlet -84.742269 5.80 46805 213.654 2.33E-02 1.60E-01 -2.41E-01 -2.82E-01 4.05E-01
128 singlet -84.741941 5.81 46877 213.327 9.54E-03 -1.71E-01 -1.88E-01 4.44E-02 2.58E-01
129 singlet -84.741639 5.82 46943 213.025 2.99E-03 -3.63E-02 -1.22E-01 6.84E-02 1.44E-01
130 singlet -84.741306 5.83 47016 212.695 3.62E-03 8.82E-02 1.93E-02 -1.31E-01 1.59E-01
131 singlet -84.741237 5.83 47031 212.626 6.71E-03 9.16E-02 -1.59E-01 1.15E-01 2.16E-01
132 singlet -84.741097 5.83 47062 212.487 9.37E-03 -1.91E-01 -1.38E-01 -9.77E-02 2.56E-01
133 singlet -84.740860 5.84 47114 212.253 1.91E-02 -3.13E-01 -1.60E-01 1.01E-01 3.66E-01
134 singlet -84.740343 5.86 47228 211.742 4.88E-03 1.08E-01 1.43E-01 4.01E-02 1.84E-01
135 singlet -84.740113 5.86 47278 211.516 5.02E-03 -4.31E-02 1.81E-01 -4.49E-03 1.87E-01
136 singlet -84.739924 5.87 47320 211.331 6.31E-03 -2.06E-01 1.59E-02 3.18E-02 2.09E-01
137 singlet -84.739516 5.88 47409 210.932 1.41E-02 1.79E-01 1.97E-01 1.64E-01 3.13E-01
138 singlet -84.739250 5.89 47468 210.672 4.00E-03 4.31E-02 -1.51E-01 -5.44E-02 1.66E-01
139 singlet -84.738789 5.90 47569 210.225 1.22E-02 -2.33E-01 1.63E-01 5.63E-02 2.90E-01
140 singlet -84.738640 5.90 47601 210.080 4.00E-02 -2.73E-01 4.48E-01 2.96E-02 5.26E-01
141 singlet -84.737986 5.92 47745 209.448 1.09E-02 -2.00E-01 -1.23E-01 1.42E-01 2.75E-01
142 singlet -84.737880 5.92 47768 209.346 5.60E-02 -4.38E-01 2.25E-01 3.78E-01 6.21E-01
143 singlet -84.737628 5.93 47824 209.104 3.63E-03 1.33E-02 1.56E-01 -1.44E-02 1.58E-01
144 singlet -84.737334 5.94 47888 208.822 3.39E-03 2.33E-02 -1.50E-01 1.77E-03 1.52E-01
145 singlet -84.737212 5.94 47915 208.706 1.24E-02 -2.40E-01 -4.55E-02 -1.60E-01 2.92E-01
146 singlet -84.736881 5.95 47987 208.390 6.23E-02 -1.65E-01 5.43E-01 -3.23E-01 6.53E-01
147 singlet -84.736503 5.96 48070 208.031 3.54E-03 -1.11E-01 -4.46E-02 -9.90E-02 1.55E-01
148 singlet -84.736253 5.97 48125 207.793 4.45E-02 3.30E-01 -1.84E-01 -4.02E-01 5.52E-01
149 singlet -84.736176 5.97 48142 207.720 6.13E-03 -1.48E-01 -1.06E-01 9.15E-02 2.04E-01
150 singlet -84.735815 5.98 48221 207.379 1.15E-02 2.69E-01 7.95E-02 2.00E-02 2.81E-01
151 singlet -84.735655 5.98 48257 207.228 7.12E-03 -8.81E-03 2.11E-01 -6.03E-02 2.20E-01
152 singlet -84.735539 5.99 48282 207.118 1.20E-02 -8.06E-02 1.79E-01 2.07E-01 2.86E-01
153 singlet -84.735280 5.99 48339 206.875 3.79E-02 4.70E-01 1.93E-01 -2.78E-03 5.08E-01
154 singlet -84.735212 6.00 48354 206.811 7.00E-02 -2.21E-01 -6.38E-01 1.40E-01 6.90E-01
155 singlet -84.734749 6.01 48455 206.378 5.08E-03 -1.15E-01 6.93E-02 1.28E-01 1.85E-01
156 singlet -84.734514 6.01 48507 206.158 9.01E-03 1.93E-01 1.49E-01 3.85E-02 2.47E-01
157 singlet -84.734427 6.02 48526 206.077 2.61E-02 2.73E-01 -3.18E-01 3.57E-02 4.21E-01
158 singlet -84.733965 6.03 48627 205.647 8.75E-03 9.83E-03 -1.39E-01 1.99E-01 2.43E-01
159 singlet -84.733560 6.04 48716 205.272 1.19E-02 8.71E-02 2.30E-01 1.41E-01 2.84E-01
160 singlet -84.733226 6.05 48790 204.964 9.93E-03 2.33E-01 -1.08E-01 2.17E-02 2.58E-01
161 singlet -84.732832 6.06 48876 204.601 1.02E-02 9.65E-02 -2.42E-01 2.10E-02 2.62E-01
162 singlet -84.732781 6.06 48887 204.554 9.42E-03 1.90E-01 -1.64E-01 1.35E-02 2.51E-01
163 singlet -84.732513 6.07 48946 204.308 6.35E-02 -1.54E-01 2.81E-01 5.69E-01 6.53E-01
164 singlet -84.732253 6.08 49003 204.071 1.10E-02 5.71E-02 -2.41E-01 -1.14E-01 2.72E-01
165 singlet -84.731819 6.09 49098 203.674 2.80E-02 -3.67E-01 8.14E-02 -2.15E-01 4.33E-01
166 singlet -84.731695 6.09 49126 203.562 3.36E-02 -1.61E-01 -1.84E-01 4.06E-01 4.74E-01
167 singlet -84.731229 6.10 49228 203.138 1.12E-02 -2.04E-01 1.82E-01 1.20E-04 2.74E-01
168 singlet -84.730894 6.11 49302 202.835 7.05E-02 -4.37E-01 -5.00E-01 -1.70E-01 6.86E-01
169 singlet -84.730601 6.12 49366 202.572 1.48E-03 -3.15E-02 -9.35E-02 1.28E-02 9.95E-02
170 singlet -84.730143 6.13 49466 202.160 1.29E-02 6.64E-02 -2.20E-01 -1.82E-01 2.93E-01
171 singlet -84.730007 6.14 49496 202.038 1.17E-04 -9.11E-03 -1.09E-02 -2.40E-02 2.79E-02
172 singlet -84.729726 6.14 49558 201.786 2.78E-02 6.41E-02 -4.06E-01 -1.23E-01 4.30E-01
173 singlet -84.729572 6.15 49592 201.649 2.17E-02 -5.34E-02 3.73E-01 4.45E-02 3.80E-01
174 singlet -84.729362 6.15 49638 201.462 3.98E-03 -1.46E-01 1.07E-02 7.06E-02 1.62E-01
175 singlet -84.728910 6.17 49737 201.060 3.30E-02 1.17E-01 -3.99E-01 -2.11E-01 4.67E-01
176 singlet -84.728814 6.17 49758 200.975 3.77E-03 9.37E-02 -1.17E-01 -4.87E-02 1.58E-01
177 singlet -84.728414 6.18 49846 200.621 2.50E-02 4.75E-02 3.44E-01 2.10E-01 4.06E-01
178 singlet -84.728186 6.19 49896 200.420 1.65E-02 2.24E-01 3.93E-03 2.42E-01 3.30E-01
179 singlet -84.727609 6.20 50022 199.913 7.73E-03 1.08E-01 -1.95E-01 3.12E-02 2.25E-01
180 singlet -84.727350 6.21 50079 199.685 2.88E-04 2.36E-02 -2.73E-02 -2.43E-02 4.35E-02
181 singlet -84.727062 6.22 50143 199.433 9.07E-03 4.00E-02 -2.30E-01 -6.86E-02 2.44E-01
182 singlet -84.726977 6.22 50161 199.359 3.34E-02 -9.01E-02 -4.59E-01 1.22E-02 4.68E-01
183 singlet -84.726691 6.23 50224 199.110 2.87E-02 4.24E-01 -8.52E-03 -9.27E-02 4.34E-01
184 singlet -84.726612 6.23 50241 199.041 1.15E-04 1.26E-02 1.49E-04 2.44E-02 2.75E-02
185 singlet -84.726158 6.24 50341 198.647 3.58E-02 4.57E-01 -4.31E-02 1.52E-01 4.84E-01
186 singlet -84.725714 6.25 50438 198.264 1.66E-02 2.19E-01 2.04E-01 1.38E-01 3.30E-01
187 singlet -84.725478 6.26 50490 198.060 1.34E-03 -7.86E-02 -9.27E-03 -4.98E-02 9.35E-02
188 singlet -84.725216 6.27 50548 197.835 5.10E-03 -5.07E-02 9.51E-02 1.46E-01 1.82E-01
189 singlet -84.725061 6.27 50582 197.702 3.45E-02 -2.12E-01 1.16E-01 4.07E-01 4.73E-01
190 singlet -84.725051 6.27 50584 197.693 1.77E-02 -9.79E-02 -8.96E-02 3.12E-01 3.39E-01
191 singlet -84.724464 6.29 50713 197.191 2.47E-02 1.37E-01 -1.93E-01 -3.23E-01 4.00E-01
192 singlet -84.724377 6.29 50732 197.117 1.26E-02 -3.99E-02 2.81E-01 -3.79E-02 2.86E-01
193 singlet -84.724199 6.29 50771 196.966 4.79E-02 -2.75E-01 -3.68E-01 -3.15E-01 5.57E-01
194 singlet -84.723992 6.30 50816 196.789 1.59E-02 -2.81E-01 1.29E-01 8.61E-02 3.21E-01
195 singlet -84.723866 6.30 50844 196.683 3.92E-02 3.51E-01 3.10E-01 1.84E-01 5.04E-01
196 singlet -84.723432 6.32 50939 196.314 1.35E-02 -1.94E-01 -1.46E-01 -1.68E-01 2.95E-01
197 singlet -84.723354 6.32 50956 196.248 1.71E-02 2.53E-01 -2.14E-01 2.36E-02 3.32E-01
198 singlet -84.722879 6.33 51060 195.848 1.97E-02 -1.04E-02 -3.32E-01 -1.28E-01 3.57E-01
199 singlet -84.722698 6.34 51100 195.696 3.07E-02 1.49E-01 -4.15E-01 -5.52E-02 4.45E-01
200 singlet -84.722293 6.35 51189 195.356 3.03E-02 7.36E-02 -2.75E-01 -3.36E-01 4.41E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.59Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 105a -0.0307 1.74
104a -4.3395 105a -0.0307 93.22
104a -4.3395 106a 0.0527 4.18

2 singlet∆E (eV): 3.64Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 106a 0.0527 1.87
104a -4.3395 105a -0.0307 4.21
104a -4.3395 106a 0.0527 92.55

3 singlet∆E (eV): 3.83Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.7256 108a 0.4599 2.04
103a -4.7256 109a 0.4819 4.14
104a -4.3395 107a 0.2216 79.14
104a -4.3395 108a 0.4599 9.12
104a -4.3395 110a 0.6249 1.35

4 singlet∆E (eV): 3.99Osc. strength : 9.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.7256 105a -0.0307 3.72
103a -4.7256 106a 0.0527 2.69
103a -4.7256 107a 0.2216 19.91
103a -4.7256 108a 0.4599 1.91
103a -4.7256 109a 0.4819 3.42
103a -4.7256 110a 0.6249 1.12
103a -4.7256 112a 0.8874 1.31
104a -4.3395 107a 0.2216 1.02
104a -4.3395 108a 0.4599 18.48
104a -4.3395 109a 0.4819 40.14

5 singlet∆E (eV): 4.05Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 105a -0.0307 2.26
102a -4.7302 105a -0.0307 2.7
103a -4.7256 105a -0.0307 81.06
103a -4.7256 106a 0.0527 7.08
104a -4.3395 107a 0.2216 1.01
104a -4.3395 109a 0.4819 1.26

6 singlet∆E (eV): 4.09Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7302 105a -0.0307 5.09
102a -4.7302 106a 0.0527 11.77
102a -4.7302 107a 0.2216 30.21
102a -4.7302 108a 0.4599 23.36
102a -4.7302 109a 0.4819 7.86
102a -4.7302 110a 0.6249 6.33
102a -4.7302 112a 0.8874 1.05
102a -4.7302 113a 0.9141 4.9
103a -4.7256 106a 0.0527 1.67
103a -4.7256 107a 0.2216 1.16

7 singlet∆E (eV): 4.10Osc. strength : 9.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 106a 0.0527 2.23
101a -4.7574 105a -0.0307 1.37
101a -4.7574 106a 0.0527 1.16
101a -4.7574 107a 0.2216 2.74
101a -4.7574 109a 0.4819 3.45
102a -4.7302 106a 0.0527 2.94
103a -4.7256 105a -0.0307 5.11
103a -4.7256 106a 0.0527 69.51
103a -4.7256 107a 0.2216 1.83
104a -4.3395 108a 0.4599 1.91

8 singlet∆E (eV): 4.12Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7574 105a -0.0307 15.73
101a -4.7574 106a 0.0527 1.72
101a -4.7574 107a 0.2216 27.91
101a -4.7574 109a 0.4819 32.3
101a -4.7574 112a 0.8874 5.92
103a -4.7256 105a -0.0307 1.44
103a -4.7256 106a 0.0527 6.37

9 singlet∆E (eV): 4.16Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7302 105a -0.0307 9.54
102a -4.7302 106a 0.0527 54.13
102a -4.7302 107a 0.2216 5.09
102a -4.7302 108a 0.4599 3.94
102a -4.7302 111a 0.7723 9.26
102a -4.7302 116a 1.1406 7.86
102a -4.7302 117a 1.2021 1.76
103a -4.7256 106a 0.0527 2.16

10 singlet∆E (eV): 4.20Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7574 105a -0.0307 3.93
101a -4.7574 107a 0.2216 1.99
101a -4.7574 109a 0.4819 1.46
101a -4.7574 111a 0.7723 1.36
102a -4.7302 105a -0.0307 72.47
102a -4.7302 106a 0.0527 3.65
102a -4.7302 107a 0.2216 3.19
102a -4.7302 108a 0.4599 3.55
103a -4.7256 105a -0.0307 1.98

11 singlet∆E (eV): 4.21Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7574 105a -0.0307 1.89
103a -4.7256 106a 0.0527 1.45
103a -4.7256 107a 0.2216 1.92
103a -4.7256 109a 0.4819 2.75
104a -4.3395 107a 0.2216 9.19
104a -4.3395 108a 0.4599 47.02
104a -4.3395 109a 0.4819 16.54
104a -4.3395 111a 0.7723 8.97

12 singlet∆E (eV): 4.21Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7574 105a -0.0307 59.1
101a -4.7574 106a 0.0527 1.74
101a -4.7574 107a 0.2216 5.11
101a -4.7574 109a 0.4819 7
101a -4.7574 111a 0.7723 8.1
101a -4.7574 114a 1.0384 1.71
101a -4.7574 116a 1.1406 1.82
102a -4.7302 105a -0.0307 7.44
102a -4.7302 107a 0.2216 1.17

13 singlet∆E (eV): 4.28Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 107a 0.2216 2.44
103a -4.7256 106a 0.0527 1.15
103a -4.7256 108a 0.4599 2.04
103a -4.7256 109a 0.4819 7.31
103a -4.7256 113a 0.9141 1.85
104a -4.3395 107a 0.2216 4.33
104a -4.3395 110a 0.6249 51.01
104a -4.3395 111a 0.7723 12.31
104a -4.3395 112a 0.8874 6.59
104a -4.3395 113a 0.9141 2.34

14 singlet∆E (eV): 4.30Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7574 105a -0.0307 2.98
101a -4.7574 106a 0.0527 82.72
101a -4.7574 107a 0.2216 2.62
101a -4.7574 109a 0.4819 1.4
101a -4.7574 111a 0.7723 3.98
102a -4.7302 106a 0.0527 1.19

15 singlet∆E (eV): 4.31Osc. strength : 3.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.7256 111a 0.7723 1.49
103a -4.7256 116a 1.1406 2.53
104a -4.3395 108a 0.4599 6.68
104a -4.3395 109a 0.4819 3.54
104a -4.3395 110a 0.6249 13.84
104a -4.3395 111a 0.7723 60.78
104a -4.3395 114a 1.0384 1.77

16 singlet∆E (eV): 4.36Osc. strength : 4.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7574 105a -0.0307 13.18
101a -4.7574 106a 0.0527 9.43
101a -4.7574 110a 0.6249 1.33
101a -4.7574 111a 0.7723 48.12
101a -4.7574 114a 1.0384 9.73
101a -4.7574 116a 1.1406 9.29
101a -4.7574 118a 1.2281 2.2

17 singlet∆E (eV): 4.40Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 109a 0.4819 1.11
102a -4.7302 107a 0.2216 1.81
103a -4.7256 107a 0.2216 40.46
103a -4.7256 109a 0.4819 7.57
104a -4.3395 109a 0.4819 29.32
104a -4.3395 110a 0.6249 6.55
104a -4.3395 112a 0.8874 3.71
104a -4.3395 114a 1.0384 1.56
104a -4.3395 115a 1.0987 1.29
104a -4.3395 117a 1.2021 1.01

18 singlet∆E (eV): 4.43Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 107a 0.2216 2.98
100a -5.3038 108a 0.4599 1.78
103a -4.7256 107a 0.2216 16.86
103a -4.7256 108a 0.4599 7.73
103a -4.7256 109a 0.4819 8.77
104a -4.3395 108a 0.4599 7.42
104a -4.3395 110a 0.6249 16.91
104a -4.3395 112a 0.8874 15.05
104a -4.3395 113a 0.9141 7.45
104a -4.3395 114a 1.0384 1.37

19 singlet∆E (eV): 4.49Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7302 106a 0.0527 21.52
102a -4.7302 108a 0.4599 2.79
102a -4.7302 109a 0.4819 1.06
102a -4.7302 110a 0.6249 5.08
102a -4.7302 111a 0.7723 30.61
102a -4.7302 113a 0.9141 1.84
102a -4.7302 115a 1.0987 1.85
102a -4.7302 116a 1.1406 15.57
102a -4.7302 117a 1.2021 3.04
102a -4.7302 121a 1.5205 1.03

20 singlet∆E (eV): 4.51Osc. strength : 8.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 109a 0.4819 1.84
102a -4.7302 111a 0.7723 1.05
102a -4.7302 116a 1.1406 1.16
103a -4.7256 107a 0.2216 3.71
103a -4.7256 109a 0.4819 3.32
103a -4.7256 110a 0.6249 2.94
103a -4.7256 111a 0.7723 3.85
103a -4.7256 112a 0.8874 7.38
103a -4.7256 113a 0.9141 1.67
104a -4.3395 112a 0.8874 5.58

21 singlet∆E (eV): 4.57Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7302 107a 0.2216 47.17
102a -4.7302 108a 0.4599 12.48
102a -4.7302 109a 0.4819 3.92
102a -4.7302 110a 0.6249 4.27
102a -4.7302 112a 0.8874 3.5
102a -4.7302 113a 0.9141 14.46
102a -4.7302 115a 1.0987 1.29
102a -4.7302 119a 1.4003 1.34
103a -4.7256 107a 0.2216 2.52
103a -4.7256 108a 0.4599 1.93

22 singlet∆E (eV): 4.60Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 106a 0.0527 1.48
101a -4.7574 107a 0.2216 26.74
101a -4.7574 109a 0.4819 10.79
101a -4.7574 112a 0.8874 9.97
101a -4.7574 117a 1.2021 2.69
102a -4.7302 111a 0.7723 1.12
103a -4.7256 108a 0.4599 8.83
103a -4.7256 109a 0.4819 1.59
103a -4.7256 110a 0.6249 1.81
103a -4.7256 111a 0.7723 10.05

23 singlet∆E (eV): 4.61Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7574 107a 0.2216 23.5
101a -4.7574 108a 0.4599 1.04
101a -4.7574 109a 0.4819 7.64
101a -4.7574 110a 0.6249 1.13
101a -4.7574 112a 0.8874 10.58
101a -4.7574 117a 1.2021 1.83
103a -4.7256 107a 0.2216 1.21
103a -4.7256 108a 0.4599 13.69
103a -4.7256 109a 0.4819 3.79
103a -4.7256 110a 0.6249 1.74

24 singlet∆E (eV): 4.63Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 105a -0.0307 1.2
100a -5.3038 106a 0.0527 9.72
100a -5.3038 116a 1.1406 1.11
102a -4.7302 108a 0.4599 2.64
102a -4.7302 110a 0.6249 1.21
103a -4.7256 108a 0.4599 13.9
103a -4.7256 109a 0.4819 1.88
103a -4.7256 110a 0.6249 2.83
103a -4.7256 111a 0.7723 11.22
103a -4.7256 112a 0.8874 1.14

25 singlet∆E (eV): 4.65Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 105a -0.0307 3.97
100a -5.3038 105a -0.0307 81.9
104a -4.3395 105a -0.0307 1.78
104a -4.3395 113a 0.9141 1.29
104a -4.3395 115a 1.0987 2.19
104a -4.3395 116a 1.1406 1.26
104a -4.3395 118a 1.2281 2.1

26 singlet∆E (eV): 4.66Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 105a -0.0307 8.92
102a -4.7302 110a 0.6249 2.16
103a -4.7256 110a 0.6249 13.79
103a -4.7256 112a 0.8874 1.5
103a -4.7256 120a 1.4673 1.55
104a -4.3395 112a 0.8874 2.05
104a -4.3395 113a 0.9141 2.97
104a -4.3395 115a 1.0987 21.24
104a -4.3395 116a 1.1406 14.04
104a -4.3395 117a 1.2021 3.01

27 singlet∆E (eV): 4.68Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 105a -0.0307 1.69
100a -5.3038 106a 0.0527 1.01
100a -5.3038 107a 0.2216 1.56
103a -4.7256 108a 0.4599 10.16
103a -4.7256 109a 0.4819 20.91
103a -4.7256 110a 0.6249 1.27
103a -4.7256 113a 0.9141 3.99
104a -4.3395 107a 0.2216 1.74
104a -4.3395 112a 0.8874 32.28
104a -4.3395 113a 0.9141 2.68

28 singlet∆E (eV): 4.72Osc. strength : 9.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 105a -0.0307 13.8
100a -5.3038 106a 0.0527 59.63
101a -4.7574 108a 0.4599 2.47
103a -4.7256 108a 0.4599 4.51
103a -4.7256 111a 0.7723 4.17
104a -4.3395 106a 0.0527 1.5
104a -4.3395 115a 1.0987 3.44
104a -4.3395 116a 1.1406 1.31

29 singlet∆E (eV): 4.74Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 105a -0.0307 49.1
100a -5.3038 105a -0.0307 2.48
100a -5.3038 106a 0.0527 7.99
101a -4.7574 108a 0.4599 10.49
101a -4.7574 110a 0.6249 1.43
102a -4.7302 108a 0.4599 1.24
103a -4.7256 105a -0.0307 1.36
103a -4.7256 109a 0.4819 3.34
103a -4.7256 111a 0.7723 2.47
104a -4.3395 115a 1.0987 6.51

30 singlet∆E (eV): 4.74Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 105a -0.0307 8.76
99a -5.4661 106a 0.0527 1.09
101a -4.7574 108a 0.4599 43.19
101a -4.7574 109a 0.4819 2.34
101a -4.7574 110a 0.6249 6.5
101a -4.7574 111a 0.7723 1.15
101a -4.7574 114a 1.0384 2.37
102a -4.7302 108a 0.4599 1.43
102a -4.7302 109a 0.4819 3.8
102a -4.7302 110a 0.6249 1.09

31 singlet∆E (eV): 4.75Osc. strength : 6.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 105a -0.0307 14.1
99a -5.4661 106a 0.0527 6.23
100a -5.3038 106a 0.0527 2.09
101a -4.7574 108a 0.4599 10.48
102a -4.7302 108a 0.4599 16.59
102a -4.7302 109a 0.4819 13.86
102a -4.7302 110a 0.6249 4.45
102a -4.7302 111a 0.7723 1.81
102a -4.7302 115a 1.0987 1.67
102a -4.7302 116a 1.1406 2.18

32 singlet∆E (eV): 4.76Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 105a -0.0307 1.85
99a -5.4661 106a 0.0527 30.86
100a -5.3038 106a 0.0527 3.47
102a -4.7302 108a 0.4599 6.71
102a -4.7302 109a 0.4819 10.54
103a -4.7256 108a 0.4599 1.89
103a -4.7256 109a 0.4819 2.21
103a -4.7256 118a 1.2281 1.41
104a -4.3395 113a 0.9141 1.81
104a -4.3395 114a 1.0384 1.13

33 singlet∆E (eV): 4.78Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 106a 0.0527 10.66
101a -4.7574 108a 0.4599 2.07
102a -4.7302 108a 0.4599 5.08
102a -4.7302 109a 0.4819 6.76
103a -4.7256 107a 0.2216 1.81
103a -4.7256 108a 0.4599 6.82
103a -4.7256 109a 0.4819 2.53
103a -4.7256 110a 0.6249 4.4
103a -4.7256 111a 0.7723 1.19
103a -4.7256 112a 0.8874 1.47

34 singlet∆E (eV): 4.79Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 105a -0.0307 1.12
99a -5.4661 106a 0.0527 10.8
100a -5.3038 106a 0.0527 1.23
101a -4.7574 108a 0.4599 2.03
102a -4.7302 109a 0.4819 13.9
102a -4.7302 110a 0.6249 6.41
102a -4.7302 113a 0.9141 1.38
103a -4.7256 109a 0.4819 6.53
103a -4.7256 110a 0.6249 13.21
103a -4.7256 117a 1.2021 1.2

35 singlet∆E (eV): 4.80Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 106a 0.0527 6.75
101a -4.7574 108a 0.4599 1.68
102a -4.7302 107a 0.2216 1.23
102a -4.7302 108a 0.4599 5.52
102a -4.7302 109a 0.4819 21.6
102a -4.7302 110a 0.6249 20.14
102a -4.7302 113a 0.9141 8.23
102a -4.7302 114a 1.0384 1.06
102a -4.7302 116a 1.1406 2.22
102a -4.7302 117a 1.2021 3

36 singlet∆E (eV): 4.82Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 106a 0.0527 11.63
99a -5.4661 107a 0.2216 2
100a -5.3038 106a 0.0527 2.29
100a -5.3038 108a 0.4599 1.45
100a -5.3038 111a 0.7723 1.19
101a -4.7574 108a 0.4599 3.64
102a -4.7302 110a 0.6249 2.61
103a -4.7256 110a 0.6249 7.83
103a -4.7256 111a 0.7723 12.1
103a -4.7256 112a 0.8874 4.37

37 singlet∆E (eV): 4.84Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 106a 0.0527 2.03
99a -5.4661 107a 0.2216 3.14
100a -5.3038 107a 0.2216 5.85
100a -5.3038 108a 0.4599 1.86
102a -4.7302 110a 0.6249 4.1
103a -4.7256 110a 0.6249 22.14
103a -4.7256 111a 0.7723 2.93
103a -4.7256 112a 0.8874 1.44
104a -4.3395 112a 0.8874 4.94
104a -4.3395 113a 0.9141 3.86

38 singlet∆E (eV): 4.84Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7574 107a 0.2216 1.13
101a -4.7574 108a 0.4599 1.12
101a -4.7574 109a 0.4819 3.45
101a -4.7574 110a 0.6249 2.57
101a -4.7574 112a 0.8874 5.84
101a -4.7574 117a 1.2021 1.04
102a -4.7302 107a 0.2216 1.81
102a -4.7302 108a 0.4599 2.47
102a -4.7302 110a 0.6249 22.97
102a -4.7302 112a 0.8874 3.25

39 singlet∆E (eV): 4.85Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.3038 107a 0.2216 4.55
101a -4.7574 107a 0.2216 2.03
101a -4.7574 108a 0.4599 7.2
101a -4.7574 109a 0.4819 12.74
101a -4.7574 110a 0.6249 15.78
101a -4.7574 112a 0.8874 13.6
101a -4.7574 113a 0.9141 5.27
101a -4.7574 115a 1.0987 1.11
101a -4.7574 117a 1.2021 3.16
101a -4.7574 118a 1.2281 1.81

40 singlet∆E (eV): 4.85Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 107a 0.2216 1.76
99a -5.4661 108a 0.4599 3.71
99a -5.4661 109a 0.4819 1.62
100a -5.3038 107a 0.2216 44.76
100a -5.3038 108a 0.4599 7.81
101a -4.7574 109a 0.4819 2.98
101a -4.7574 112a 0.8874 2.8
101a -4.7574 117a 1.2021 1.09
102a -4.7302 110a 0.6249 1.24
103a -4.7256 108a 0.4599 1.79

41 singlet∆E (eV): 4.87Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 106a 0.0527 7.19
99a -5.4661 107a 0.2216 5.26
99a -5.4661 109a 0.4819 1.22
102a -4.7302 110a 0.6249 1.92
102a -4.7302 111a 0.7723 1.07
102a -4.7302 113a 0.9141 1.78
103a -4.7256 110a 0.6249 4.88
103a -4.7256 111a 0.7723 10.71
103a -4.7256 116a 1.1406 1.2
103a -4.7256 118a 1.2281 2.42

42 singlet∆E (eV): 4.90Osc. strength : 7.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 107a 0.2216 1.94
100a -5.3038 107a 0.2216 2.04
101a -4.7574 107a 0.2216 2.88
101a -4.7574 108a 0.4599 2.62
101a -4.7574 109a 0.4819 3.46
101a -4.7574 110a 0.6249 44.64
101a -4.7574 112a 0.8874 8.96
101a -4.7574 115a 1.0987 6.81
101a -4.7574 117a 1.2021 9.31
101a -4.7574 118a 1.2281 3.31

43 singlet∆E (eV): 4.92Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8145 106a 0.0527 2.17
99a -5.4661 106a 0.0527 5
99a -5.4661 107a 0.2216 4.65
99a -5.4661 116a 1.1406 1.11
100a -5.3038 109a 0.4819 1.21
100a -5.3038 111a 0.7723 1.43
103a -4.7256 110a 0.6249 2.22
103a -4.7256 111a 0.7723 2.08
103a -4.7256 112a 0.8874 2.12
103a -4.7256 115a 1.0987 3.34

44 singlet∆E (eV): 4.93Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.4661 107a 0.2216 34.74
99a -5.4661 109a 0.4819 3.78
99a -5.4661 110a 0.6249 1.15
100a -5.3038 107a 0.2216 7.63
100a -5.3038 108a 0.4599 2.3
100a -5.3038 109a 0.4819 3.32
101a -4.7574 110a 0.6249 2.7
103a -4.7256 109a 0.4819 1.71
103a -4.7256 111a 0.7723 2.32
103a -4.7256 114a 1.0384 2.13

45 singlet∆E (eV): 4.96Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 106a 0.0527 1.41
92a -6.6144 106a 0.0527 3.15
97a -5.8641 105a -0.0307 9.73
98a -5.8145 105a -0.0307 71.7
98a -5.8145 106a 0.0527 3.4

46 singlet∆E (eV): 4.98Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8145 106a 0.0527 6.11
100a -5.3038 110a 0.6249 1.47
100a -5.3038 111a 0.7723 2.98
100a -5.3038 112a 0.8874 1.23
102a -4.7302 113a 0.9141 1.18
103a -4.7256 111a 0.7723 1.78
103a -4.7256 112a 0.8874 1.71
103a -4.7256 113a 0.9141 30.71
103a -4.7256 114a 1.0384 3.67
103a -4.7256 115a 1.0987 5.01

47 singlet∆E (eV): 5.01Osc. strength : 5.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8145 105a -0.0307 3.54
98a -5.8145 106a 0.0527 4.33
99a -5.4661 107a 0.2216 4.7
100a -5.3038 108a 0.4599 1.59
103a -4.7256 112a 0.8874 20.35
103a -4.7256 114a 1.0384 2.53
103a -4.7256 117a 1.2021 2.99
104a -4.3395 112a 0.8874 2.75
104a -4.3395 115a 1.0987 3.42
104a -4.3395 117a 1.2021 8.31

48 singlet∆E (eV): 5.03Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8145 106a 0.0527 2.42
101a -4.7574 113a 0.9141 5.31
101a -4.7574 114a 1.0384 1.12
101a -4.7574 115a 1.0987 7.71
101a -4.7574 116a 1.1406 1.76
101a -4.7574 117a 1.2021 8.42
101a -4.7574 118a 1.2281 31.62
101a -4.7574 120a 1.4673 23.68
101a -4.7574 122a 1.5873 1.73
102a -4.7302 118a 1.2281 1.63

49 singlet∆E (eV): 5.05Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8145 105a -0.0307 1.22
98a -5.8145 106a 0.0527 44.5
99a -5.4661 107a 0.2216 1.64
100a -5.3038 111a 0.7723 2.64
101a -4.7574 118a 1.2281 1.43
102a -4.7302 118a 1.2281 1.45
103a -4.7256 110a 0.6249 1.47
103a -4.7256 112a 0.8874 1.98
103a -4.7256 113a 0.9141 5.34
103a -4.7256 116a 1.1406 2.36

50 singlet∆E (eV): 5.06Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8145 106a 0.0527 18.35
99a -5.4661 107a 0.2216 1.09
100a -5.3038 108a 0.4599 2.21
100a -5.3038 111a 0.7723 5.52
102a -4.7302 114a 1.0384 2.54
102a -4.7302 118a 1.2281 12.39
102a -4.7302 119a 1.4003 3.92
102a -4.7302 120a 1.4673 2.3
102a -4.7302 122a 1.5873 1.83
103a -4.7256 111a 0.7723 2.53

51 singlet∆E (eV): 5.07Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8145 106a 0.0527 2.85
99a -5.4661 107a 0.2216 1.32
100a -5.3038 108a 0.4599 1.24
100a -5.3038 111a 0.7723 3.87
101a -4.7574 118a 1.2281 1.02
102a -4.7302 111a 0.7723 1.47
102a -4.7302 114a 1.0384 6.75
102a -4.7302 115a 1.0987 2.2
102a -4.7302 116a 1.1406 2.14
102a -4.7302 118a 1.2281 18.13

52 singlet∆E (eV): 5.11Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8641 105a -0.0307 32.49
97a -5.8641 107a 0.2216 2.21
98a -5.8145 105a -0.0307 6.77
98a -5.8145 107a 0.2216 2.85
99a -5.4661 107a 0.2216 1.02
100a -5.3038 109a 0.4819 10.58
100a -5.3038 110a 0.6249 2.3
103a -4.7256 112a 0.8874 1.56
103a -4.7256 114a 1.0384 8.2
103a -4.7256 115a 1.0987 1.91

53 singlet∆E (eV): 5.11Osc. strength : 8.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8641 105a -0.0307 21.1
98a -5.8145 105a -0.0307 4.78
98a -5.8145 107a 0.2216 1.97
99a -5.4661 109a 0.4819 1.34
100a -5.3038 107a 0.2216 1.05
100a -5.3038 108a 0.4599 2.13
100a -5.3038 109a 0.4819 4.07
100a -5.3038 110a 0.6249 2.45
100a -5.3038 113a 0.9141 1.11
102a -4.7302 113a 0.9141 1.15

54 singlet∆E (eV): 5.13Osc. strength : 7.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8641 105a -0.0307 7.27
98a -5.8145 105a -0.0307 1.35
100a -5.3038 108a 0.4599 1.01
102a -4.7302 108a 0.4599 3.02
102a -4.7302 109a 0.4819 1.72
102a -4.7302 111a 0.7723 9.24
102a -4.7302 112a 0.8874 6.88
102a -4.7302 113a 0.9141 15.41
102a -4.7302 115a 1.0987 18.93
102a -4.7302 116a 1.1406 7.79

55 singlet∆E (eV): 5.14Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8145 106a 0.0527 1.37
100a -5.3038 110a 0.6249 1.54
101a -4.7574 108a 0.4599 1.42
101a -4.7574 110a 0.6249 2.47
101a -4.7574 111a 0.7723 5.67
101a -4.7574 114a 1.0384 15.87
101a -4.7574 117a 1.2021 1.49
103a -4.7256 113a 0.9141 2.55
103a -4.7256 114a 1.0384 2.14
103a -4.7256 115a 1.0987 13.43

56 singlet∆E (eV): 5.14Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 105a -0.0307 1.07
97a -5.8641 105a -0.0307 9.03
98a -5.8145 105a -0.0307 1.59
98a -5.8145 106a 0.0527 1.03
98a -5.8145 107a 0.2216 1.53
99a -5.4661 107a 0.2216 6.75
100a -5.3038 108a 0.4599 2.43
100a -5.3038 109a 0.4819 3.79
102a -4.7302 111a 0.7723 1.12
102a -4.7302 112a 0.8874 2.3

57 singlet∆E (eV): 5.17Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.8641 106a 0.0527 4.57
100a -5.3038 108a 0.4599 2.14
101a -4.7574 108a 0.4599 3.3
101a -4.7574 111a 0.7723 9.37
101a -4.7574 114a 1.0384 30.49
101a -4.7574 117a 1.2021 1.91
101a -4.7574 118a 1.2281 1.74
101a -4.7574 123a 1.7016 1.76
103a -4.7256 112a 0.8874 2.01
103a -4.7256 116a 1.1406 1.41

58 singlet∆E (eV): 5.17Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 105a -0.0307 1.43
96a -5.9500 106a 0.0527 1.31
97a -5.8641 106a 0.0527 34.9
97a -5.8641 107a 0.2216 1.51
98a -5.8145 106a 0.0527 2.99
98a -5.8145 107a 0.2216 9.38
98a -5.8145 108a 0.4599 1.14
99a -5.4661 108a 0.4599 4.93
99a -5.4661 109a 0.4819 5.26
100a -5.3038 107a 0.2216 3.22

59 singlet∆E (eV): 5.18Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 105a -0.0307 2.11
97a -5.8641 106a 0.0527 23.79
98a -5.8145 107a 0.2216 4.02
99a -5.4661 108a 0.4599 1.28
99a -5.4661 111a 0.7723 2.83
100a -5.3038 109a 0.4819 10.51
100a -5.3038 110a 0.6249 2.22
101a -4.7574 114a 1.0384 2.1
102a -4.7302 114a 1.0384 1.89
103a -4.7256 112a 0.8874 7.68

60 singlet∆E (eV): 5.19Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 105a -0.0307 20.67
97a -5.8641 106a 0.0527 5.93
97a -5.8641 107a 0.2216 1.51
99a -5.4661 107a 0.2216 1.18
100a -5.3038 107a 0.2216 2.57
100a -5.3038 108a 0.4599 8.21
100a -5.3038 109a 0.4819 3.59
101a -4.7574 114a 1.0384 1.33
102a -4.7302 111a 0.7723 6.95
102a -4.7302 116a 1.1406 3.01

61 singlet∆E (eV): 5.19Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 105a -0.0307 19.08
96a -5.9500 106a 0.0527 4.51
97a -5.8641 105a -0.0307 1.25
97a -5.8641 106a 0.0527 6.27
99a -5.4661 107a 0.2216 2.19
100a -5.3038 107a 0.2216 2.13
100a -5.3038 108a 0.4599 10.56
102a -4.7302 111a 0.7723 4.25
102a -4.7302 113a 0.9141 1.44
102a -4.7302 114a 1.0384 3.29

62 singlet∆E (eV): 5.20Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 105a -0.0307 23.42
96a -5.9500 106a 0.0527 2
97a -5.8641 105a -0.0307 1.09
97a -5.8641 106a 0.0527 3.89
102a -4.7302 109a 0.4819 2.4
102a -4.7302 110a 0.6249 2.37
102a -4.7302 111a 0.7723 11.99
102a -4.7302 112a 0.8874 8.38
102a -4.7302 114a 1.0384 7.3
102a -4.7302 116a 1.1406 7.09

63 singlet∆E (eV): 5.21Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 105a -0.0307 2.73
96a -5.9500 105a -0.0307 13.84
96a -5.9500 106a 0.0527 16.15
97a -5.8641 106a 0.0527 5.75
97a -5.8641 107a 0.2216 1.82
98a -5.8145 107a 0.2216 5.47
99a -5.4661 108a 0.4599 3.74
99a -5.4661 109a 0.4819 3.83
100a -5.3038 107a 0.2216 1.78
100a -5.3038 111a 0.7723 1.26

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 105a -0.0307 1.77
102a -4.7302 111a 0.7723 4.02
102a -4.7302 112a 0.8874 43.54
102a -4.7302 113a 0.9141 1.36
102a -4.7302 114a 1.0384 3.35
102a -4.7302 115a 1.0987 15.94
102a -4.7302 117a 1.2021 7.07
102a -4.7302 118a 1.2281 1.24
102a -4.7302 119a 1.4003 1.87
102a -4.7302 120a 1.4673 1.22

65 singlet∆E (eV): 5.22Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 106a 0.0527 14.42
97a -5.8641 107a 0.2216 2.37
98a -5.8145 107a 0.2216 1.22
99a -5.4661 108a 0.4599 1.52
99a -5.4661 109a 0.4819 1.03
100a -5.3038 109a 0.4819 4.64
101a -4.7574 108a 0.4599 2.06
101a -4.7574 110a 0.6249 4.63
101a -4.7574 113a 0.9141 12.2
101a -4.7574 114a 1.0384 4.12

66 singlet∆E (eV): 5.23Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 106a 0.0527 23.83
97a -5.8641 107a 0.2216 1.59
98a -5.8145 106a 0.0527 1.45
98a -5.8145 107a 0.2216 6.29
99a -5.4661 108a 0.4599 1.27
99a -5.4661 109a 0.4819 2.06
101a -4.7574 110a 0.6249 3.56
101a -4.7574 111a 0.7723 1.53
101a -4.7574 113a 0.9141 9.5
101a -4.7574 115a 1.0987 11.82

67 singlet∆E (eV): 5.24Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 105a -0.0307 1.08
96a -5.9500 105a -0.0307 1.83
96a -5.9500 106a 0.0527 11.46
97a -5.8641 107a 0.2216 1.85
100a -5.3038 107a 0.2216 1.53
100a -5.3038 108a 0.4599 1.79
100a -5.3038 109a 0.4819 6.82
100a -5.3038 111a 0.7723 1.93
101a -4.7574 113a 0.9141 1.73
103a -4.7256 113a 0.9141 7.35

68 singlet∆E (eV): 5.25Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 105a -0.0307 3.49
97a -5.8641 106a 0.0527 1.28
97a -5.8641 107a 0.2216 2.1
98a -5.8145 107a 0.2216 1.37
99a -5.4661 107a 0.2216 3.27
99a -5.4661 109a 0.4819 2.57
99a -5.4661 110a 0.6249 1.06
99a -5.4661 111a 0.7723 4.63
100a -5.3038 108a 0.4599 15.76
100a -5.3038 109a 0.4819 1.68

69 singlet∆E (eV): 5.27Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 106a 0.0527 1.12
99a -5.4661 108a 0.4599 1.21
100a -5.3038 108a 0.4599 1
100a -5.3038 109a 0.4819 2.68
101a -4.7574 113a 0.9141 3.11
102a -4.7302 114a 1.0384 2.08
102a -4.7302 117a 1.2021 1.71
102a -4.7302 118a 1.2281 1.99
103a -4.7256 114a 1.0384 10.8
103a -4.7256 115a 1.0987 6.83

70 singlet∆E (eV): 5.28Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 106a 0.0527 1.15
95a -6.0852 105a -0.0307 11.57
97a -5.8641 107a 0.2216 3.31
98a -5.8145 107a 0.2216 2.7
99a -5.4661 109a 0.4819 2.67
99a -5.4661 110a 0.6249 1.52
100a -5.3038 110a 0.6249 1.91
101a -4.7574 112a 0.8874 7.98
101a -4.7574 113a 0.9141 5.71
101a -4.7574 115a 1.0987 1.18

71 singlet∆E (eV): 5.28Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 105a -0.0307 2.01
99a -5.4661 109a 0.4819 3.13
101a -4.7574 109a 0.4819 1.46
101a -4.7574 112a 0.8874 15.48
101a -4.7574 113a 0.9141 24.39
101a -4.7574 116a 1.1406 1.36
101a -4.7574 117a 1.2021 11.66
101a -4.7574 119a 1.4003 1.16
101a -4.7574 120a 1.4673 2.33
101a -4.7574 121a 1.5205 1.44

72 singlet∆E (eV): 5.29Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 105a -0.0307 1.08
91a -6.8757 106a 0.0527 1.02
92a -6.6144 105a -0.0307 1.03
92a -6.6144 106a 0.0527 2.49
95a -6.0852 105a -0.0307 26.47
97a -5.8641 105a -0.0307 3.88
99a -5.4661 108a 0.4599 5.94
99a -5.4661 111a 0.7723 4.35
100a -5.3038 108a 0.4599 4.71
100a -5.3038 109a 0.4819 11.65

73 singlet∆E (eV): 5.30Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 105a -0.0307 8.47
96a -5.9500 106a 0.0527 2.21
99a -5.4661 110a 0.6249 1.11
100a -5.3038 110a 0.6249 4.46
100a -5.3038 111a 0.7723 1.25
101a -4.7574 112a 0.8874 1.15
102a -4.7302 110a 0.6249 1.53
102a -4.7302 111a 0.7723 2.95
102a -4.7302 112a 0.8874 7.08
102a -4.7302 114a 1.0384 26.98

74 singlet∆E (eV): 5.31Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 105a -0.0307 2.52
99a -5.4661 108a 0.4599 12.68
99a -5.4661 109a 0.4819 1.03
99a -5.4661 110a 0.6249 2.03
99a -5.4661 111a 0.7723 2.44
100a -5.3038 108a 0.4599 10.7
100a -5.3038 110a 0.6249 2.14
100a -5.3038 111a 0.7723 5.12
102a -4.7302 114a 1.0384 4.79
102a -4.7302 115a 1.0987 1.19

75 singlet∆E (eV): 5.32Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 105a -0.0307 2.08
97a -5.8641 105a -0.0307 1.41
97a -5.8641 107a 0.2216 18.95
97a -5.8641 109a 0.4819 5.05
97a -5.8641 111a 0.7723 1.89
98a -5.8145 107a 0.2216 7.64
99a -5.4661 107a 0.2216 3.75
99a -5.4661 108a 0.4599 4.06
99a -5.4661 109a 0.4819 6.1
99a -5.4661 111a 0.7723 7.88

76 singlet∆E (eV): 5.34Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 105a -0.0307 3.03
95a -6.0852 106a 0.0527 2.63
98a -5.8145 107a 0.2216 10.07
99a -5.4661 108a 0.4599 15.81
99a -5.4661 109a 0.4819 1.31
99a -5.4661 110a 0.6249 6.23
99a -5.4661 111a 0.7723 6.33
100a -5.3038 107a 0.2216 1.36
100a -5.3038 109a 0.4819 6.38
100a -5.3038 110a 0.6249 11.23

77 singlet∆E (eV): 5.35Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 105a -0.0307 1.17
95a -6.0852 105a -0.0307 1.22
97a -5.8641 107a 0.2216 13.29
97a -5.8641 109a 0.4819 2.56
99a -5.4661 109a 0.4819 1.65
99a -5.4661 110a 0.6249 1.75
99a -5.4661 111a 0.7723 5.3
100a -5.3038 110a 0.6249 17.52
101a -4.7574 115a 1.0987 1.95
102a -4.7302 114a 1.0384 1.37

78 singlet∆E (eV): 5.36Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 106a 0.0527 1.2
99a -5.4661 108a 0.4599 1.04
99a -5.4661 110a 0.6249 1.91
100a -5.3038 110a 0.6249 2.23
100a -5.3038 111a 0.7723 1.23
101a -4.7574 109a 0.4819 1.17
101a -4.7574 111a 0.7723 1.37
101a -4.7574 112a 0.8874 3.67
101a -4.7574 113a 0.9141 8.08
101a -4.7574 114a 1.0384 7.08

79 singlet∆E (eV): 5.36Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 106a 0.0527 1.18
97a -5.8641 107a 0.2216 3.5
98a -5.8145 107a 0.2216 4.13
99a -5.4661 107a 0.2216 1.68
99a -5.4661 109a 0.4819 26.7
99a -5.4661 113a 0.9141 1.57
100a -5.3038 110a 0.6249 3.5
100a -5.3038 111a 0.7723 9.07
100a -5.3038 112a 0.8874 1.16
101a -4.7574 111a 0.7723 1.78

80 singlet∆E (eV): 5.37Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 1.34
94a -6.1239 105a -0.0307 3.83
94a -6.1239 106a 0.0527 1.58
94a -6.1239 116a 1.1406 1.1
95a -6.0852 106a 0.0527 3.08
95a -6.0852 111a 0.7723 1.17
96a -5.9500 111a 0.7723 2.63
97a -5.8641 111a 0.7723 3.15
98a -5.8145 107a 0.2216 3.66
99a -5.4661 107a 0.2216 1.05

81 singlet∆E (eV): 5.37Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 105a -0.0307 1.57
93a -6.2904 111a 0.7723 1.04
94a -6.1239 105a -0.0307 9.91
94a -6.1239 111a 0.7723 2.91
94a -6.1239 116a 1.1406 1.1
95a -6.0852 106a 0.0527 1.17
97a -5.8641 111a 0.7723 2.11
98a -5.8145 107a 0.2216 5.52
99a -5.4661 108a 0.4599 10.18
100a -5.3038 111a 0.7723 8.51

82 singlet∆E (eV): 5.39Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 5.14
94a -6.1239 105a -0.0307 7.83
94a -6.1239 111a 0.7723 2.65
95a -6.0852 106a 0.0527 50.73
96a -5.9500 107a 0.2216 4.05
96a -5.9500 116a 1.1406 1.47
97a -5.8641 111a 0.7723 1.37

83 singlet∆E (eV): 5.39Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 105a -0.0307 6.05
94a -6.1239 106a 0.0527 3.72
94a -6.1239 111a 0.7723 1.82
95a -6.0852 106a 0.0527 11.55
96a -5.9500 107a 0.2216 13.38
96a -5.9500 108a 0.4599 3.43
97a -5.8641 107a 0.2216 4.34
97a -5.8641 108a 0.4599 1.33
98a -5.8145 107a 0.2216 1.88
99a -5.4661 108a 0.4599 1.18

84 singlet∆E (eV): 5.40Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 106a 0.0527 3.06
95a -6.0852 106a 0.0527 3.67
96a -5.9500 106a 0.0527 1.23
96a -5.9500 107a 0.2216 10.29
96a -5.9500 108a 0.4599 3.4
99a -5.4661 110a 0.6249 4.15
100a -5.3038 110a 0.6249 4.85
100a -5.3038 111a 0.7723 3.02
100a -5.3038 113a 0.9141 1.95
101a -4.7574 116a 1.1406 2.75

85 singlet∆E (eV): 5.42Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 105a -0.0307 1.05
93a -6.2904 106a 0.0527 2.94
94a -6.1239 105a -0.0307 4.76
94a -6.1239 106a 0.0527 6.9
94a -6.1239 107a 0.2216 1.82
94a -6.1239 116a 1.1406 1.35
95a -6.0852 105a -0.0307 2.49
96a -5.9500 108a 0.4599 1.01
96a -5.9500 111a 0.7723 2.76
97a -5.8641 107a 0.2216 2.2

86 singlet∆E (eV): 5.42Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 3.9
94a -6.1239 105a -0.0307 1.77
94a -6.1239 106a 0.0527 10.04
94a -6.1239 111a 0.7723 2.34
96a -5.9500 107a 0.2216 4.17
99a -5.4661 109a 0.4819 1.25
99a -5.4661 111a 0.7723 3.85
100a -5.3038 110a 0.6249 3.01
100a -5.3038 116a 1.1406 1.21
101a -4.7574 116a 1.1406 3.5

87 singlet∆E (eV): 5.43Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 105a -0.0307 1.57
92a -6.6144 105a -0.0307 1.59
92a -6.6144 106a 0.0527 1.26
93a -6.2904 106a 0.0527 1.6
94a -6.1239 106a 0.0527 7.41
94a -6.1239 111a 0.7723 1.44
95a -6.0852 105a -0.0307 1.42
95a -6.0852 106a 0.0527 2.23
95a -6.0852 107a 0.2216 1.07
96a -5.9500 107a 0.2216 6.03

88 singlet∆E (eV): 5.44Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 106a 0.0527 10.86
94a -6.1239 107a 0.2216 3
95a -6.0852 106a 0.0527 1.38
95a -6.0852 107a 0.2216 1.32
97a -5.8641 109a 0.4819 1.15
98a -5.8145 107a 0.2216 2.58
99a -5.4661 108a 0.4599 2.32
99a -5.4661 109a 0.4819 1.08
99a -5.4661 110a 0.6249 6.55
99a -5.4661 111a 0.7723 9.45

89 singlet∆E (eV): 5.45Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 105a -0.0307 1.33
94a -6.1239 106a 0.0527 1.17
95a -6.0852 106a 0.0527 1.17
96a -5.9500 107a 0.2216 17.34
96a -5.9500 108a 0.4599 2.57
97a -5.8641 107a 0.2216 3.46
98a -5.8145 108a 0.4599 1.88
99a -5.4661 110a 0.6249 9.14
100a -5.3038 111a 0.7723 2.05
100a -5.3038 114a 1.0384 1.18

90 singlet∆E (eV): 5.45Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 105a -0.0307 7.3
91a -6.8757 106a 0.0527 4.03
92a -6.6144 105a -0.0307 7.5
92a -6.6144 106a 0.0527 8.16
93a -6.2904 105a -0.0307 6.98
93a -6.2904 106a 0.0527 1.77
94a -6.1239 105a -0.0307 11.06
94a -6.1239 106a 0.0527 2.78
95a -6.0852 105a -0.0307 6.37
95a -6.0852 111a 0.7723 1.56

91 singlet∆E (eV): 5.46Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 107a 0.2216 6.5
99a -5.4661 110a 0.6249 2.57
102a -4.7302 112a 0.8874 1.02
102a -4.7302 113a 0.9141 1.29
102a -4.7302 114a 1.0384 6.32
102a -4.7302 115a 1.0987 15.98
102a -4.7302 117a 1.2021 10.61
102a -4.7302 119a 1.4003 17.15
102a -4.7302 122a 1.5873 3.4
102a -4.7302 126a 1.9182 2.75

92 singlet∆E (eV): 5.47Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 105a -0.0307 2.58
94a -6.1239 106a 0.0527 2.37
94a -6.1239 107a 0.2216 1.07
95a -6.0852 105a -0.0307 1.07
95a -6.0852 107a 0.2216 2.02
97a -5.8641 107a 0.2216 1.97
99a -5.4661 110a 0.6249 3.48
99a -5.4661 111a 0.7723 1.19
100a -5.3038 116a 1.1406 1.38
102a -4.7302 115a 1.0987 4.3

93 singlet∆E (eV): 5.48Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 105a -0.0307 3.65
94a -6.1239 106a 0.0527 2.13
94a -6.1239 107a 0.2216 2.31
96a -5.9500 107a 0.2216 2.18
97a -5.8641 109a 0.4819 1.22
97a -5.8641 111a 0.7723 1.05
99a -5.4661 110a 0.6249 17.24
100a -5.3038 111a 0.7723 3.03
102a -4.7302 115a 1.0987 1.36
102a -4.7302 119a 1.4003 1.75

94 singlet∆E (eV): 5.49Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 105a -0.0307 1.39
92a -6.6144 106a 0.0527 1.11
93a -6.2904 105a -0.0307 15.98
94a -6.1239 105a -0.0307 39.54
94a -6.1239 107a 0.2216 1.38
94a -6.1239 111a 0.7723 4.4
94a -6.1239 114a 1.0384 1.07
95a -6.0852 105a -0.0307 2.5
95a -6.0852 111a 0.7723 1.36
96a -5.9500 105a -0.0307 1.02

95 singlet∆E (eV): 5.51Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 105a -0.0307 2.59
94a -6.1239 106a 0.0527 3.02
95a -6.0852 107a 0.2216 25.2
95a -6.0852 109a 0.4819 3.09
96a -5.9500 108a 0.4599 3.15
97a -5.8641 109a 0.4819 3.42
98a -5.8145 108a 0.4599 4.11
98a -5.8145 109a 0.4819 2.67
99a -5.4661 109a 0.4819 1.01
99a -5.4661 110a 0.6249 5.35

96 singlet∆E (eV): 5.52Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 106a 0.0527 1.53
94a -6.1239 107a 0.2216 4.86
95a -6.0852 107a 0.2216 1.25
97a -5.8641 109a 0.4819 1.53
98a -5.8145 108a 0.4599 1.41
101a -4.7574 117a 1.2021 7.19
101a -4.7574 118a 1.2281 1.86
101a -4.7574 119a 1.4003 33.04
101a -4.7574 120a 1.4673 12.78
101a -4.7574 122a 1.5873 1.19

97 singlet∆E (eV): 5.54Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 1.29
94a -6.1239 106a 0.0527 2.94
94a -6.1239 107a 0.2216 8.45
94a -6.1239 108a 0.4599 1.67
94a -6.1239 111a 0.7723 1.31
96a -5.9500 108a 0.4599 1.42
96a -5.9500 109a 0.4819 1.46
97a -5.8641 108a 0.4599 2.27
97a -5.8641 109a 0.4819 1.64
99a -5.4661 111a 0.7723 1.83

98 singlet∆E (eV): 5.56Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 107a 0.2216 8.76
94a -6.1239 108a 0.4599 1.65
94a -6.1239 111a 0.7723 1.22
97a -5.8641 108a 0.4599 2.24
97a -5.8641 109a 0.4819 3.64
98a -5.8145 108a 0.4599 2.68
99a -5.4661 110a 0.6249 2.32
99a -5.4661 111a 0.7723 2.29
99a -5.4661 112a 0.8874 1.93
100a -5.3038 112a 0.8874 4.54

99 singlet∆E (eV): 5.56Osc. strength : 8.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 1.14
93a -6.2904 107a 0.2216 1.24
94a -6.1239 106a 0.0527 1.79
94a -6.1239 107a 0.2216 1.81
95a -6.0852 106a 0.0527 1.37
95a -6.0852 107a 0.2216 4.24
96a -5.9500 108a 0.4599 2.26
96a -5.9500 109a 0.4819 1.1
98a -5.8145 108a 0.4599 1.1
99a -5.4661 111a 0.7723 1.19

100 singlet∆E (eV): 5.57Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 105a -0.0307 29.6
93a -6.2904 106a 0.0527 11.6
94a -6.1239 106a 0.0527 15.39
94a -6.1239 107a 0.2216 2
95a -6.0852 105a -0.0307 3.72
95a -6.0852 106a 0.0527 4.33
95a -6.0852 107a 0.2216 1.87
96a -5.9500 111a 0.7723 4.49
97a -5.8641 111a 0.7723 1.49
101a -4.7574 119a 1.4003 2.12

101 singlet∆E (eV): 5.57Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 105a -0.0307 1.16
92a -6.6144 105a -0.0307 1.96
92a -6.6144 106a 0.0527 2.1
93a -6.2904 105a -0.0307 8.17
93a -6.2904 106a 0.0527 1.47
93a -6.2904 107a 0.2216 1.15
94a -6.1239 106a 0.0527 2.56
95a -6.0852 105a -0.0307 1.58
96a -5.9500 107a 0.2216 1.4
97a -5.8641 108a 0.4599 1.63

102 singlet∆E (eV): 5.59Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 105a -0.0307 2.07
93a -6.2904 107a 0.2216 1
94a -6.1239 107a 0.2216 1.46
94a -6.1239 108a 0.4599 1.2
97a -5.8641 108a 0.4599 2.02
98a -5.8145 108a 0.4599 12.19
99a -5.4661 113a 0.9141 1.39
100a -5.3038 112a 0.8874 5.52
100a -5.3038 113a 0.9141 8.19
100a -5.3038 114a 1.0384 1.11

103 singlet∆E (eV): 5.60Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 105a -0.0307 2.3
92a -6.6144 106a 0.0527 1.75
93a -6.2904 105a -0.0307 3.85
93a -6.2904 106a 0.0527 1.21
94a -6.1239 106a 0.0527 2.03
95a -6.0852 105a -0.0307 1.93
95a -6.0852 107a 0.2216 1.49
99a -5.4661 113a 0.9141 1.48
100a -5.3038 112a 0.8874 2.41
100a -5.3038 113a 0.9141 12.03

104 singlet∆E (eV): 5.60Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 7.24
93a -6.2904 107a 0.2216 1.46
94a -6.1239 106a 0.0527 1.82
94a -6.1239 107a 0.2216 1.49
96a -5.9500 109a 0.4819 1.1
98a -5.8145 108a 0.4599 3.2
99a -5.4661 113a 0.9141 1.17
100a -5.3038 113a 0.9141 5.95
100a -5.3038 115a 1.0987 2.72
101a -4.7574 114a 1.0384 1.48

105 singlet∆E (eV): 5.61Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 105a -0.0307 1.39
92a -6.6144 106a 0.0527 1.18
93a -6.2904 105a -0.0307 7.01
93a -6.2904 106a 0.0527 2.28
94a -6.1239 106a 0.0527 1.77
94a -6.1239 107a 0.2216 1.77
94a -6.1239 111a 0.7723 1.59
95a -6.0852 105a -0.0307 1.19
95a -6.0852 107a 0.2216 3.98
95a -6.0852 109a 0.4819 1.37

106 singlet∆E (eV): 5.62Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 105a -0.0307 1.07
93a -6.2904 105a -0.0307 2.54
93a -6.2904 106a 0.0527 1.22
95a -6.0852 107a 0.2216 5.55
98a -5.8145 108a 0.4599 8.49
100a -5.3038 113a 0.9141 3.5
101a -4.7574 117a 1.2021 1.27
101a -4.7574 120a 1.4673 2.26
101a -4.7574 121a 1.5205 2.12
102a -4.7302 115a 1.0987 1.69

107 singlet∆E (eV): 5.63Osc. strength : 3.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 105a -0.0307 1.88
93a -6.2904 107a 0.2216 5
94a -6.1239 107a 0.2216 3.39
94a -6.1239 109a 0.4819 2.12
95a -6.0852 107a 0.2216 2.35
96a -5.9500 108a 0.4599 1.54
96a -5.9500 111a 0.7723 1.18
98a -5.8145 108a 0.4599 2.96
98a -5.8145 109a 0.4819 7.59
100a -5.3038 112a 0.8874 7.82

108 singlet∆E (eV): 5.64Osc. strength : 9.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 8.73
93a -6.2904 107a 0.2216 3.47
94a -6.1239 109a 0.4819 1.14
95a -6.0852 107a 0.2216 1.85
96a -5.9500 107a 0.2216 3.24
96a -5.9500 108a 0.4599 1.89
96a -5.9500 111a 0.7723 3.75
98a -5.8145 108a 0.4599 2.42
98a -5.8145 109a 0.4819 6.1
98a -5.8145 110a 0.6249 1.06

109 singlet∆E (eV): 5.66Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 11.33
96a -5.9500 106a 0.0527 2.11
96a -5.9500 111a 0.7723 3.93
96a -5.9500 116a 1.1406 1.58
98a -5.8145 111a 0.7723 3.63
99a -5.4661 113a 0.9141 4.62
99a -5.4661 116a 1.1406 3.06
99a -5.4661 118a 1.2281 1.83
100a -5.3038 112a 0.8874 5
100a -5.3038 114a 1.0384 2.26

110 singlet∆E (eV): 5.66Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 4.63
94a -6.1239 106a 0.0527 1.29
96a -5.9500 111a 0.7723 1.08
98a -5.8145 108a 0.4599 5.43
98a -5.8145 111a 0.7723 1.9
99a -5.4661 111a 0.7723 1.58
99a -5.4661 112a 0.8874 3.97
99a -5.4661 113a 0.9141 3.16
99a -5.4661 116a 1.1406 1.72
100a -5.3038 112a 0.8874 11.66

111 singlet∆E (eV): 5.67Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 1.09
97a -5.8641 107a 0.2216 1.2
97a -5.8641 108a 0.4599 4.99
98a -5.8145 109a 0.4819 2.25
99a -5.4661 111a 0.7723 2.66
100a -5.3038 112a 0.8874 13.86
100a -5.3038 113a 0.9141 4.19
100a -5.3038 116a 1.1406 2.69
101a -4.7574 118a 1.2281 7.05
101a -4.7574 119a 1.4003 2.44

112 singlet∆E (eV): 5.68Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 1.45
94a -6.1239 107a 0.2216 2.31
95a -6.0852 111a 0.7723 1.28
96a -5.9500 107a 0.2216 2.74
96a -5.9500 108a 0.4599 2.88
96a -5.9500 111a 0.7723 2.24
97a -5.8641 107a 0.2216 3.98
97a -5.8641 108a 0.4599 18.6
97a -5.8641 109a 0.4819 2.93
97a -5.8641 110a 0.6249 3.43

113 singlet∆E (eV): 5.69Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 6.96
96a -5.9500 107a 0.2216 1.01
96a -5.9500 108a 0.4599 1.9
96a -5.9500 111a 0.7723 3.96
96a -5.9500 116a 1.1406 1.04
98a -5.8145 107a 0.2216 2.72
98a -5.8145 109a 0.4819 6
98a -5.8145 110a 0.6249 5.85
100a -5.3038 114a 1.0384 2.48
100a -5.3038 115a 1.0987 4.07

114 singlet∆E (eV): 5.69Osc. strength : 4.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 108a 0.4599 2.14
96a -5.9500 118a 1.2281 1.32
98a -5.8145 109a 0.4819 1.66
99a -5.4661 112a 0.8874 1.12
100a -5.3038 114a 1.0384 2.06
101a -4.7574 120a 1.4673 1.67
102a -4.7302 112a 0.8874 1.48
102a -4.7302 114a 1.0384 1.03
102a -4.7302 117a 1.2021 1.48
102a -4.7302 119a 1.4003 2.49

115 singlet∆E (eV): 5.70Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 105a -0.0307 1.45
93a -6.2904 111a 0.7723 4.6
93a -6.2904 114a 1.0384 1.27
93a -6.2904 118a 1.2281 1.55
94a -6.1239 111a 0.7723 2.19
95a -6.0852 111a 0.7723 1.65
96a -5.9500 118a 1.2281 1.49
97a -5.8641 108a 0.4599 1.47
98a -5.8145 109a 0.4819 7.72
98a -5.8145 110a 0.6249 1.39

116 singlet∆E (eV): 5.71Osc. strength : 5.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 2.66
93a -6.2904 107a 0.2216 10.99
94a -6.1239 109a 0.4819 2.28
96a -5.9500 108a 0.4599 1.68
96a -5.9500 109a 0.4819 1.79
96a -5.9500 111a 0.7723 3.44
97a -5.8641 108a 0.4599 1.69
98a -5.8145 107a 0.2216 1.51
98a -5.8145 110a 0.6249 7.25
99a -5.4661 112a 0.8874 3.22

117 singlet∆E (eV): 5.73Osc. strength : 6.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 1.2
93a -6.2904 111a 0.7723 2.01
94a -6.1239 108a 0.4599 1.07
96a -5.9500 108a 0.4599 1.93
96a -5.9500 118a 1.2281 1.64
97a -5.8641 107a 0.2216 3.19
97a -5.8641 108a 0.4599 1.88
97a -5.8641 109a 0.4819 5.54
98a -5.8145 107a 0.2216 1.45
98a -5.8145 110a 0.6249 9.98

118 singlet∆E (eV): 5.74Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 6.57
94a -6.1239 109a 0.4819 1.74
95a -6.0852 109a 0.4819 1.41
96a -5.9500 108a 0.4599 2.61
97a -5.8641 107a 0.2216 1.49
97a -5.8641 109a 0.4819 5.94
98a -5.8145 107a 0.2216 1.11
98a -5.8145 109a 0.4819 22.81
98a -5.8145 110a 0.6249 2.12
99a -5.4661 110a 0.6249 2.1

119 singlet∆E (eV): 5.75Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 1.02
94a -6.1239 107a 0.2216 6.83
95a -6.0852 107a 0.2216 6.34
96a -5.9500 109a 0.4819 1.62
97a -5.8641 108a 0.4599 6.17
97a -5.8641 109a 0.4819 16
97a -5.8641 118a 1.2281 1.51
98a -5.8145 110a 0.6249 6.03
99a -5.4661 112a 0.8874 14.85
100a -5.3038 111a 0.7723 1.07

120 singlet∆E (eV): 5.75Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 1.52
94a -6.1239 107a 0.2216 1.96
94a -6.1239 108a 0.4599 1.02
97a -5.8641 109a 0.4819 6.72
97a -5.8641 110a 0.6249 5.32
97a -5.8641 111a 0.7723 2.05
98a -5.8145 108a 0.4599 1.36
98a -5.8145 110a 0.6249 1.66
98a -5.8145 111a 0.7723 1.27
100a -5.3038 113a 0.9141 1.05

121 singlet∆E (eV): 5.75Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 107a 0.2216 2.26
96a -5.9500 108a 0.4599 2.37
96a -5.9500 118a 1.2281 1.5
98a -5.8145 109a 0.4819 1.17
99a -5.4661 112a 0.8874 3.86
99a -5.4661 113a 0.9141 5.59
99a -5.4661 114a 1.0384 1.78
100a -5.3038 109a 0.4819 1.03
100a -5.3038 111a 0.7723 1.21
100a -5.3038 114a 1.0384 1.57

122 singlet∆E (eV): 5.77Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 107a 0.2216 1.44
96a -5.9500 111a 0.7723 2.34
97a -5.8641 107a 0.2216 1.32
97a -5.8641 109a 0.4819 3.35
97a -5.8641 110a 0.6249 1.21
97a -5.8641 111a 0.7723 2.07
98a -5.8145 109a 0.4819 1.92
98a -5.8145 111a 0.7723 2.38
99a -5.4661 112a 0.8874 1.3
99a -5.4661 113a 0.9141 1.26

123 singlet∆E (eV): 5.78Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 106a 0.0527 1.07
94a -6.1239 111a 0.7723 5.98
95a -6.0852 109a 0.4819 1.65
96a -5.9500 108a 0.4599 1.36
97a -5.8641 110a 0.6249 3.02
97a -5.8641 111a 0.7723 9.95
98a -5.8145 107a 0.2216 1.04
98a -5.8145 109a 0.4819 1.12
98a -5.8145 110a 0.6249 10.56
98a -5.8145 111a 0.7723 3.56

124 singlet∆E (eV): 5.78Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 4.64
94a -6.1239 109a 0.4819 1.1
96a -5.9500 118a 1.2281 1.01
97a -5.8641 110a 0.6249 1.2
98a -5.8145 110a 0.6249 5.56
99a -5.4661 112a 0.8874 3.29
100a -5.3038 112a 0.8874 2.33
100a -5.3038 115a 1.0987 4.4
100a -5.3038 117a 1.2021 3.92
101a -4.7574 119a 1.4003 1.03

125 singlet∆E (eV): 5.78Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 107a 0.2216 1.41
95a -6.0852 107a 0.2216 2.7
96a -5.9500 109a 0.4819 1.77
97a -5.8641 107a 0.2216 1.67
97a -5.8641 109a 0.4819 7.82
97a -5.8641 110a 0.6249 2.08
97a -5.8641 111a 0.7723 2.23
98a -5.8145 109a 0.4819 7.79
98a -5.8145 110a 0.6249 2.65
99a -5.4661 112a 0.8874 4.22

126 singlet∆E (eV): 5.80Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 111a 0.7723 2.01
94a -6.1239 106a 0.0527 1.16
94a -6.1239 111a 0.7723 1.19
94a -6.1239 116a 1.1406 1.7
95a -6.0852 111a 0.7723 1.55
96a -5.9500 109a 0.4819 2.35
96a -5.9500 111a 0.7723 1.36
97a -5.8641 108a 0.4599 6.95
97a -5.8641 110a 0.6249 3.17
97a -5.8641 111a 0.7723 2.62

127 singlet∆E (eV): 5.80Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 111a 0.7723 1.44
95a -6.0852 107a 0.2216 1.23
96a -5.9500 111a 0.7723 2.03
97a -5.8641 108a 0.4599 1.6
97a -5.8641 109a 0.4819 1.78
98a -5.8145 111a 0.7723 9.46
98a -5.8145 118a 1.2281 1.17
99a -5.4661 111a 0.7723 1.09
99a -5.4661 112a 0.8874 1.23
99a -5.4661 116a 1.1406 1.69

128 singlet∆E (eV): 5.81Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 2.34
94a -6.1239 108a 0.4599 1.89
95a -6.0852 107a 0.2216 2.24
95a -6.0852 111a 0.7723 2.05
96a -5.9500 108a 0.4599 6.63
96a -5.9500 109a 0.4819 1.67
96a -5.9500 110a 0.6249 1.75
97a -5.8641 108a 0.4599 8.08
97a -5.8641 111a 0.7723 1.2
98a -5.8145 111a 0.7723 1.43

129 singlet∆E (eV): 5.82Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 109a 0.4819 2.77
96a -5.9500 111a 0.7723 1.55
96a -5.9500 118a 1.2281 2.53
97a -5.8641 110a 0.6249 1.18
98a -5.8145 109a 0.4819 2.7
98a -5.8145 110a 0.6249 10.19
99a -5.4661 112a 0.8874 1.91
99a -5.4661 113a 0.9141 2.89
99a -5.4661 114a 1.0384 5.06
99a -5.4661 117a 1.2021 2.87

130 singlet∆E (eV): 5.83Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 105a -0.0307 1.04
93a -6.2904 107a 0.2216 3.97
94a -6.1239 109a 0.4819 1.07
95a -6.0852 108a 0.4599 3.04
95a -6.0852 118a 1.2281 1.79
96a -5.9500 108a 0.4599 4.02
96a -5.9500 109a 0.4819 1.72
96a -5.9500 110a 0.6249 1.58
96a -5.9500 114a 1.0384 1.48
96a -5.9500 118a 1.2281 1.44

131 singlet∆E (eV): 5.83Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 111a 0.7723 2.79
95a -6.0852 116a 1.1406 1.05
95a -6.0852 118a 1.2281 1.35
96a -5.9500 108a 0.4599 1.12
96a -5.9500 111a 0.7723 2.29
96a -5.9500 118a 1.2281 1.85
96a -5.9500 120a 1.4673 1.53
97a -5.8641 108a 0.4599 1.48
97a -5.8641 109a 0.4819 1.63
97a -5.8641 111a 0.7723 2.39

132 singlet∆E (eV): 5.83Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 1.02
95a -6.0852 108a 0.4599 2.4
97a -5.8641 109a 0.4819 1.15
97a -5.8641 110a 0.6249 24.22
97a -5.8641 115a 1.0987 1.53
98a -5.8145 110a 0.6249 1.31
98a -5.8145 111a 0.7723 1.31
99a -5.4661 112a 0.8874 4.75
99a -5.4661 115a 1.0987 1.39
100a -5.3038 112a 0.8874 1.64

133 singlet∆E (eV): 5.84Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 108a 0.4599 2.2
96a -5.9500 109a 0.4819 5.22
97a -5.8641 110a 0.6249 9.9
98a -5.8145 111a 0.7723 2.86
99a -5.4661 113a 0.9141 1.29
99a -5.4661 114a 1.0384 1.26
99a -5.4661 116a 1.1406 2
99a -5.4661 117a 1.2021 1.34
100a -5.3038 112a 0.8874 1.74
100a -5.3038 113a 0.9141 2.4

134 singlet∆E (eV): 5.86Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 1.56
94a -6.1239 107a 0.2216 7.66
94a -6.1239 109a 0.4819 1.09
96a -5.9500 109a 0.4819 32.48
97a -5.8641 109a 0.4819 1.56
97a -5.8641 110a 0.6249 1.07
97a -5.8641 112a 0.8874 1.29
99a -5.4661 114a 1.0384 5.95
100a -5.3038 118a 1.2281 2.12
101a -4.7574 123a 1.7016 3.23

135 singlet∆E (eV): 5.86Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 107a 0.2216 2.04
96a -5.9500 109a 0.4819 6.93
96a -5.9500 111a 0.7723 1.68
97a -5.8641 108a 0.4599 1.87
97a -5.8641 109a 0.4819 2.19
97a -5.8641 110a 0.6249 4.27
97a -5.8641 111a 0.7723 1.46
99a -5.4661 112a 0.8874 4
99a -5.4661 115a 1.0987 4.97
99a -5.4661 117a 1.2021 1.62

136 singlet∆E (eV): 5.87Osc. strength : 6.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.9500 108a 0.4599 1
96a -5.9500 109a 0.4819 1.92
96a -5.9500 118a 1.2281 1.18
97a -5.8641 111a 0.7723 1.26
99a -5.4661 113a 0.9141 1.77
99a -5.4661 114a 1.0384 11.18
99a -5.4661 115a 1.0987 1.39
100a -5.3038 115a 1.0987 1.96
102a -4.7302 119a 1.4003 1.46
102a -4.7302 120a 1.4673 1.12

137 singlet∆E (eV): 5.88Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 111a 0.7723 1.82
96a -5.9500 107a 0.2216 1.07
96a -5.9500 108a 0.4599 1.38
96a -5.9500 109a 0.4819 1.42
96a -5.9500 110a 0.6249 11.14
96a -5.9500 114a 1.0384 1.14
96a -5.9500 118a 1.2281 1.72
99a -5.4661 113a 0.9141 7.48
99a -5.4661 115a 1.0987 1.69
99a -5.4661 116a 1.1406 1.82

138 singlet∆E (eV): 5.89Osc. strength : 4.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 2.27
93a -6.2904 107a 0.2216 1.52
94a -6.1239 107a 0.2216 1.43
95a -6.0852 107a 0.2216 1.01
95a -6.0852 109a 0.4819 2.45
96a -5.9500 107a 0.2216 2.48
96a -5.9500 108a 0.4599 13.06
96a -5.9500 110a 0.6249 5.79
96a -5.9500 111a 0.7723 2.35
96a -5.9500 116a 1.1406 1.1

139 singlet∆E (eV): 5.90Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 1.14
93a -6.2904 111a 0.7723 3.83
94a -6.1239 107a 0.2216 1.38
94a -6.1239 109a 0.4819 1.2
94a -6.1239 110a 0.6249 1.1
96a -5.9500 109a 0.4819 5.8
96a -5.9500 118a 1.2281 1.05
97a -5.8641 110a 0.6249 1.03
97a -5.8641 118a 1.2281 1.25
98a -5.8145 116a 1.1406 1.26

140 singlet∆E (eV): 5.90Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 108a 0.4599 5
95a -6.0852 111a 0.7723 2.6
95a -6.0852 114a 1.0384 1.11
97a -5.8641 111a 0.7723 4.18
99a -5.4661 111a 0.7723 1.08
99a -5.4661 113a 0.9141 3.68
99a -5.4661 115a 1.0987 11.66
99a -5.4661 116a 1.1406 1.9
99a -5.4661 117a 1.2021 1.79
100a -5.3038 115a 1.0987 9.23

141 singlet∆E (eV): 5.92Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 107a 0.2216 3.24
95a -6.0852 109a 0.4819 8.09
96a -5.9500 109a 0.4819 2.72
96a -5.9500 110a 0.6249 6.34
96a -5.9500 118a 1.2281 1.1
99a -5.4661 115a 1.0987 12.36
99a -5.4661 117a 1.2021 4.63
100a -5.3038 116a 1.1406 1.08
100a -5.3038 117a 1.2021 1.14
101a -4.7574 123a 1.7016 1.83

142 singlet∆E (eV): 5.92Osc. strength : 5.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 2.25
95a -6.0852 109a 0.4819 2.88
95a -6.0852 111a 0.7723 1.16
96a -5.9500 108a 0.4599 2.09
96a -5.9500 110a 0.6249 3.74
97a -5.8641 113a 0.9141 1.08
97a -5.8641 118a 1.2281 1.11
99a -5.4661 114a 1.0384 3.19
99a -5.4661 116a 1.1406 1.75
99a -5.4661 117a 1.2021 2.34

143 singlet∆E (eV): 5.93Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 3.76
93a -6.2904 107a 0.2216 3.6
95a -6.0852 107a 0.2216 3.73
95a -6.0852 108a 0.4599 2.86
95a -6.0852 109a 0.4819 24.6
96a -5.9500 108a 0.4599 2.97
96a -5.9500 110a 0.6249 1.14
97a -5.8641 110a 0.6249 1.11
97a -5.8641 114a 1.0384 1.29
99a -5.4661 113a 0.9141 1.39

144 singlet∆E (eV): 5.94Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 111a 0.7723 1.87
94a -6.1239 107a 0.2216 1.33
94a -6.1239 108a 0.4599 1.31
94a -6.1239 109a 0.4819 2.11
95a -6.0852 108a 0.4599 8.2
95a -6.0852 109a 0.4819 16.3
96a -5.9500 110a 0.6249 14.26
97a -5.8641 107a 0.2216 1.1
97a -5.8641 111a 0.7723 2.11
97a -5.8641 118a 1.2281 2.33

145 singlet∆E (eV): 5.94Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 118a 1.2281 4.02
93a -6.2904 120a 1.4673 2.54
94a -6.1239 108a 0.4599 3.07
94a -6.1239 118a 1.2281 4.29
94a -6.1239 120a 1.4673 2.96
95a -6.0852 107a 0.2216 2.32
95a -6.0852 108a 0.4599 4.8
96a -5.9500 109a 0.4819 1.09
96a -5.9500 110a 0.6249 10.08
97a -5.8641 118a 1.2281 2.31

146 singlet∆E (eV): 5.95Osc. strength : 6.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 1.33
94a -6.1239 109a 0.4819 1.47
94a -6.1239 110a 0.6249 1.3
94a -6.1239 118a 1.2281 1.71
94a -6.1239 120a 1.4673 2.53
95a -6.0852 108a 0.4599 9.61
95a -6.0852 110a 0.6249 3.87
96a -5.9500 108a 0.4599 2.45
96a -5.9500 110a 0.6249 7.22
96a -5.9500 118a 1.2281 1.62

147 singlet∆E (eV): 5.96Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 105a -0.0307 1.33
94a -6.1239 108a 0.4599 2.19
94a -6.1239 118a 1.2281 2.21
95a -6.0852 108a 0.4599 16.43
95a -6.0852 110a 0.6249 2.6
97a -5.8641 110a 0.6249 3.2
98a -5.8145 118a 1.2281 1.31
99a -5.4661 112a 0.8874 1.67
99a -5.4661 114a 1.0384 1.06
99a -5.4661 115a 1.0987 1.05

148 singlet∆E (eV): 5.97Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 105a -0.0307 1.19
91a -6.8757 106a 0.0527 1.45
92a -6.6144 105a -0.0307 6.03
92a -6.6144 106a 0.0527 3.66
94a -6.1239 108a 0.4599 9.47
94a -6.1239 110a 0.6249 1.46
95a -6.0852 110a 0.6249 1.14
95a -6.0852 118a 1.2281 2.26
98a -5.8145 111a 0.7723 2.46
99a -5.4661 115a 1.0987 1.48

149 singlet∆E (eV): 5.97Osc. strength : 6.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 105a -0.0307 3.03
92a -6.6144 106a 0.0527 2.07
95a -6.0852 108a 0.4599 1.94
95a -6.0852 110a 0.6249 1.19
95a -6.0852 111a 0.7723 1.1
102a -4.7302 117a 1.2021 3.9
102a -4.7302 119a 1.4003 2.61
102a -4.7302 122a 1.5873 3
102a -4.7302 123a 1.7016 30.43
102a -4.7302 124a 1.7471 8.49

150 singlet∆E (eV): 5.98Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 105a -0.0307 5.04
91a -6.8757 106a 0.0527 4.21
92a -6.6144 105a -0.0307 15.41
92a -6.6144 106a 0.0527 10.79
93a -6.2904 107a 0.2216 1.36
93a -6.2904 108a 0.4599 2.95
94a -6.1239 108a 0.4599 8.62
94a -6.1239 109a 0.4819 1.71
95a -6.0852 108a 0.4599 1.69
95a -6.0852 109a 0.4819 1.02

151 singlet∆E (eV): 5.98Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 118a 1.2281 2.5
95a -6.0852 109a 0.4819 2.61
95a -6.0852 110a 0.6249 3.07
96a -5.9500 110a 0.6249 4.21
99a -5.4661 114a 1.0384 2.3
99a -5.4661 117a 1.2021 2.18
99a -5.4661 118a 1.2281 3.07
100a -5.3038 115a 1.0987 1.61
100a -5.3038 116a 1.1406 1.06
100a -5.3038 117a 1.2021 13.61

152 singlet∆E (eV): 5.99Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 105a -0.0307 1.6
93a -6.2904 107a 0.2216 1.6
94a -6.1239 108a 0.4599 1.03
94a -6.1239 118a 1.2281 1.18
99a -5.4661 114a 1.0384 2.7
99a -5.4661 115a 1.0987 1.03
99a -5.4661 117a 1.2021 2.81
99a -5.4661 118a 1.2281 2.42
100a -5.3038 117a 1.2021 3.61
101a -4.7574 122a 1.5873 12.46

153 singlet∆E (eV): 5.99Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 111a 0.7723 4.92
94a -6.1239 118a 1.2281 7.7
95a -6.0852 108a 0.4599 3.36
97a -5.8641 110a 0.6249 1.78
97a -5.8641 112a 0.8874 1.84
97a -5.8641 116a 1.1406 1.1
97a -5.8641 120a 1.4673 1.81
98a -5.8145 111a 0.7723 6.28
98a -5.8145 112a 0.8874 1.98
98a -5.8145 113a 0.9141 7.33

154 singlet∆E (eV): 6.00Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 105a -0.0307 1.66
91a -6.8757 106a 0.0527 1.42
92a -6.6144 105a -0.0307 3.87
92a -6.6144 106a 0.0527 1.54
92a -6.6144 107a 0.2216 7.32
93a -6.2904 107a 0.2216 5.03
94a -6.1239 109a 0.4819 16.81
95a -6.0852 110a 0.6249 6.16
96a -5.9500 107a 0.2216 1.26
96a -5.9500 110a 0.6249 2.8

155 singlet∆E (eV): 6.01Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 2.66
94a -6.1239 109a 0.4819 11.58
94a -6.1239 118a 1.2281 3.18
94a -6.1239 122a 1.5873 1.42
95a -6.0852 111a 0.7723 1.11
96a -5.9500 113a 0.9141 1.01
96a -5.9500 118a 1.2281 2.78
97a -5.8641 111a 0.7723 1.97
97a -5.8641 112a 0.8874 1.27
98a -5.8145 113a 0.9141 1.13

156 singlet∆E (eV): 6.01Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 108a 0.4599 1.78
94a -6.1239 109a 0.4819 1.19
95a -6.0852 111a 0.7723 1.19
99a -5.4661 117a 1.2021 3.72
102a -4.7302 119a 1.4003 1
102a -4.7302 120a 1.4673 5.6
102a -4.7302 122a 1.5873 4.42
102a -4.7302 124a 1.7471 2.58
102a -4.7302 125a 1.8205 1.18
102a -4.7302 126a 1.9182 40.05

157 singlet∆E (eV): 6.02Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 1.5
93a -6.2904 107a 0.2216 2.29
93a -6.2904 111a 0.7723 2.8
94a -6.1239 108a 0.4599 1.81
94a -6.1239 110a 0.6249 1.15
94a -6.1239 113a 0.9141 1.56
94a -6.1239 116a 1.1406 1.66
94a -6.1239 118a 1.2281 2.15
95a -6.0852 109a 0.4819 2.25
95a -6.0852 110a 0.6249 7.04

158 singlet∆E (eV): 6.03Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 106a 0.0527 1.01
93a -6.2904 109a 0.4819 2.78
94a -6.1239 107a 0.2216 4.51
94a -6.1239 108a 0.4599 9.31
94a -6.1239 109a 0.4819 5.1
94a -6.1239 111a 0.7723 1.43
95a -6.0852 111a 0.7723 5.92
97a -5.8641 112a 0.8874 1.71
97a -5.8641 115a 1.0987 1.48
97a -5.8641 116a 1.1406 1.12

159 singlet∆E (eV): 6.04Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 1.37
93a -6.2904 108a 0.4599 1.91
93a -6.2904 111a 0.7723 1.89
94a -6.1239 108a 0.4599 4.75
94a -6.1239 109a 0.4819 2.49
95a -6.0852 108a 0.4599 1.54
95a -6.0852 110a 0.6249 9.23
95a -6.0852 111a 0.7723 2.23
96a -5.9500 110a 0.6249 1.81
96a -5.9500 116a 1.1406 1.54

160 singlet∆E (eV): 6.05Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 108a 0.4599 1.5
94a -6.1239 110a 0.6249 3.61
95a -6.0852 109a 0.4819 1.27
97a -5.8641 112a 0.8874 1.25
98a -5.8145 113a 0.9141 4.55
99a -5.4661 115a 1.0987 1.08
99a -5.4661 117a 1.2021 5.11
99a -5.4661 119a 1.4003 1.71
101a -4.7574 123a 1.7016 1.58
101a -4.7574 124a 1.7471 1.52

161 singlet∆E (eV): 6.06Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 4.73
93a -6.2904 107a 0.2216 2.14
94a -6.1239 107a 0.2216 1.48
94a -6.1239 109a 0.4819 4.03
94a -6.1239 110a 0.6249 1.96
94a -6.1239 118a 1.2281 1.15
95a -6.0852 108a 0.4599 2.8
95a -6.0852 110a 0.6249 9.56
96a -5.9500 110a 0.6249 1.01
96a -5.9500 111a 0.7723 1.34

162 singlet∆E (eV): 6.06Osc. strength : 9.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 2.59
93a -6.2904 107a 0.2216 1.07
93a -6.2904 109a 0.4819 3.01
94a -6.1239 108a 0.4599 2.57
95a -6.0852 110a 0.6249 1.57
97a -5.8641 112a 0.8874 1.57
99a -5.4661 117a 1.2021 1.32
99a -5.4661 118a 1.2281 3.14
100a -5.3038 121a 1.5205 1.4
101a -4.7574 121a 1.5205 5.66

163 singlet∆E (eV): 6.07Osc. strength : 6.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 4.56
93a -6.2904 108a 0.4599 6.95
94a -6.1239 107a 0.2216 1.11
94a -6.1239 108a 0.4599 1.44
94a -6.1239 110a 0.6249 1.21
95a -6.0852 110a 0.6249 2.75
95a -6.0852 111a 0.7723 4.81
95a -6.0852 118a 1.2281 1.01
96a -5.9500 113a 0.9141 3.63
96a -5.9500 116a 1.1406 1.09

164 singlet∆E (eV): 6.08Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 107a 0.2216 2.26
92a -6.6144 107a 0.2216 22.89
92a -6.6144 108a 0.4599 6
92a -6.6144 109a 0.4819 1.27
93a -6.2904 107a 0.2216 2.58
93a -6.2904 108a 0.4599 1.54
93a -6.2904 109a 0.4819 2.93
93a -6.2904 111a 0.7723 1.02
94a -6.1239 108a 0.4599 3.03
94a -6.1239 109a 0.4819 5.57

165 singlet∆E (eV): 6.09Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 1.77
93a -6.2904 108a 0.4599 6.89
93a -6.2904 109a 0.4819 1.99
94a -6.1239 110a 0.6249 3.62
95a -6.0852 110a 0.6249 3.45
95a -6.0852 111a 0.7723 3.76
96a -5.9500 113a 0.9141 2.09
97a -5.8641 111a 0.7723 1.46
100a -5.3038 120a 1.4673 2.53
100a -5.3038 121a 1.5205 2.91

166 singlet∆E (eV): 6.09Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 108a 0.4599 5.47
93a -6.2904 108a 0.4599 1.2
93a -6.2904 109a 0.4819 12.93
93a -6.2904 110a 0.6249 3.74
93a -6.2904 118a 1.2281 2.33
94a -6.1239 115a 1.0987 2.42
94a -6.1239 120a 1.4673 2.63
96a -5.9500 113a 0.9141 3.01
97a -5.8641 112a 0.8874 2.4
97a -5.8641 113a 0.9141 1.74

167 singlet∆E (eV): 6.10Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 1.04
93a -6.2904 108a 0.4599 5
93a -6.2904 118a 1.2281 1.15
94a -6.1239 108a 0.4599 1.46
94a -6.1239 109a 0.4819 1.13
94a -6.1239 110a 0.6249 15.57
94a -6.1239 118a 1.2281 1.1
97a -5.8641 113a 0.9141 2.08
97a -5.8641 114a 1.0384 1.43
98a -5.8145 112a 0.8874 1.45

168 singlet∆E (eV): 6.11Osc. strength : 7.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 105a -0.0307 1.28
92a -6.6144 106a 0.0527 1.01
92a -6.6144 107a 0.2216 4.53
92a -6.6144 108a 0.4599 2.14
93a -6.2904 107a 0.2216 1.33
93a -6.2904 108a 0.4599 11.62
93a -6.2904 110a 0.6249 9.25
94a -6.1239 110a 0.6249 4.51
94a -6.1239 114a 1.0384 1.07
95a -6.0852 108a 0.4599 1.89

169 singlet∆E (eV): 6.12Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7574 119a 1.4003 5.82
101a -4.7574 120a 1.4673 1.05
101a -4.7574 121a 1.5205 2.32
101a -4.7574 122a 1.5873 3.52
101a -4.7574 123a 1.7016 2.99
101a -4.7574 124a 1.7471 6.27
101a -4.7574 125a 1.8205 9.35
101a -4.7574 126a 1.9182 48.81
101a -4.7574 127a 2.0757 5.74

170 singlet∆E (eV): 6.13Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 110a 0.6249 1.71
95a -6.0852 110a 0.6249 2.23
97a -5.8641 111a 0.7723 1.34
97a -5.8641 112a 0.8874 3
98a -5.8145 111a 0.7723 1.94
98a -5.8145 112a 0.8874 7.71
98a -5.8145 116a 1.1406 3.65
98a -5.8145 117a 1.2021 1.33
99a -5.4661 120a 1.4673 3.17
100a -5.3038 117a 1.2021 1.04

171 singlet∆E (eV): 6.14Osc. strength : 1.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 109a 0.4819 2.76
94a -6.1239 110a 0.6249 3.41
99a -5.4661 119a 1.4003 3.46
100a -5.3038 117a 1.2021 1.51
100a -5.3038 119a 1.4003 22.1
100a -5.3038 120a 1.4673 1.87
100a -5.3038 122a 1.5873 1.22
102a -4.7302 123a 1.7016 4.44
102a -4.7302 125a 1.8205 3.66
102a -4.7302 127a 2.0757 3.89

172 singlet∆E (eV): 6.14Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 1.27
93a -6.2904 109a 0.4819 4.05
94a -6.1239 108a 0.4599 2.83
94a -6.1239 110a 0.6249 2.48
95a -6.0852 110a 0.6249 1.54
97a -5.8641 111a 0.7723 1.55
97a -5.8641 112a 0.8874 2.32
98a -5.8145 111a 0.7723 2.58
98a -5.8145 112a 0.8874 4.33
98a -5.8145 113a 0.9141 1.78

173 singlet∆E (eV): 6.15Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 109a 0.4819 2.35
94a -6.1239 109a 0.4819 1.94
94a -6.1239 110a 0.6249 11.15
94a -6.1239 111a 0.7723 1.12
97a -5.8641 111a 0.7723 1.97
97a -5.8641 112a 0.8874 1.75
97a -5.8641 114a 1.0384 3.06
98a -5.8145 112a 0.8874 2.96
98a -5.8145 113a 0.9141 4.21
100a -5.3038 119a 1.4003 2.99

174 singlet∆E (eV): 6.15Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 109a 0.4819 1
93a -6.2904 110a 0.6249 1.15
100a -5.3038 120a 1.4673 1.2
100a -5.3038 122a 1.5873 1.44
101a -4.7574 121a 1.5205 1.66
101a -4.7574 124a 1.7471 8.07
101a -4.7574 125a 1.8205 25.08
101a -4.7574 126a 1.9182 1.15
101a -4.7574 127a 2.0757 12.89
101a -4.7574 130a 2.3906 2.11

175 singlet∆E (eV): 6.17Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 108a 0.4599 5.24
93a -6.2904 108a 0.4599 3.44
93a -6.2904 109a 0.4819 10.31
94a -6.1239 108a 0.4599 5.55
94a -6.1239 110a 0.6249 5.55
94a -6.1239 111a 0.7723 2.5
96a -5.9500 112a 0.8874 1.89
96a -5.9500 114a 1.0384 1.11
97a -5.8641 113a 0.9141 1.55
98a -5.8145 112a 0.8874 1.67

176 singlet∆E (eV): 6.17Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 109a 0.4819 3.58
94a -6.1239 109a 0.4819 2.05
94a -6.1239 110a 0.6249 1.91
97a -5.8641 112a 0.8874 3
98a -5.8145 112a 0.8874 3.77
98a -5.8145 115a 1.0987 1.27
98a -5.8145 116a 1.1406 1.41
99a -5.4661 118a 1.2281 1.05
99a -5.4661 119a 1.4003 1.88
99a -5.4661 121a 1.5205 3.78

177 singlet∆E (eV): 6.18Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 1.39
92a -6.6144 108a 0.4599 3.44
94a -6.1239 109a 0.4819 2.34
94a -6.1239 117a 1.2021 1.03
96a -5.9500 111a 0.7723 1.41
97a -5.8641 112a 0.8874 29.43
98a -5.8145 112a 0.8874 5.19
98a -5.8145 113a 0.9141 1.72
98a -5.8145 115a 1.0987 3.62
98a -5.8145 117a 1.2021 1.27

178 singlet∆E (eV): 6.19Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 108a 0.4599 2.67
93a -6.2904 109a 0.4819 2.99
95a -6.0852 110a 0.6249 2.66
96a -5.9500 112a 0.8874 1.16
97a -5.8641 112a 0.8874 2.65
98a -5.8145 112a 0.8874 14.34
98a -5.8145 113a 0.9141 1.19
98a -5.8145 116a 1.1406 4.3
98a -5.8145 118a 1.2281 1.08
99a -5.4661 119a 1.4003 1.98

179 singlet∆E (eV): 6.20Osc. strength : 7.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 107a 0.2216 4.52
92a -6.6144 108a 0.4599 4.18
93a -6.2904 107a 0.2216 1.29
93a -6.2904 108a 0.4599 5.66
93a -6.2904 109a 0.4819 8.17
94a -6.1239 110a 0.6249 2.55
94a -6.1239 113a 0.9141 1.53
96a -5.9500 113a 0.9141 4.36
97a -5.8641 113a 0.9141 1.76
97a -5.8641 114a 1.0384 2.75

180 singlet∆E (eV): 6.21Osc. strength : 2.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 108a 0.4599 4.42
96a -5.9500 112a 0.8874 3.61
96a -5.9500 116a 1.1406 1.37
97a -5.8641 112a 0.8874 1.12
97a -5.8641 114a 1.0384 2.19
98a -5.8145 112a 0.8874 5.01
98a -5.8145 113a 0.9141 1.54
98a -5.8145 114a 1.0384 6.93
98a -5.8145 116a 1.1406 3.08
99a -5.4661 118a 1.2281 1.2

181 singlet∆E (eV): 6.22Osc. strength : 9.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 109a 0.4819 1.63
93a -6.2904 110a 0.6249 2.38
97a -5.8641 112a 0.8874 4.23
97a -5.8641 113a 0.9141 3.54
97a -5.8641 114a 1.0384 2.63
97a -5.8641 118a 1.2281 1.07
98a -5.8145 110a 0.6249 1.12
98a -5.8145 112a 0.8874 1.54
98a -5.8145 114a 1.0384 26.96
98a -5.8145 115a 1.0987 3.8

182 singlet∆E (eV): 6.22Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 108a 0.4599 1.37
92a -6.6144 108a 0.4599 3.46
93a -6.2904 109a 0.4819 1.54
93a -6.2904 110a 0.6249 2.26
94a -6.1239 116a 1.1406 1.8
95a -6.0852 111a 0.7723 4.22
95a -6.0852 116a 1.1406 1.05
96a -5.9500 111a 0.7723 2.6
96a -5.9500 112a 0.8874 2.84
96a -5.9500 113a 0.9141 5.35

183 singlet∆E (eV): 6.23Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 108a 0.4599 1.06
94a -6.1239 110a 0.6249 1.01
95a -6.0852 110a 0.6249 1.46
96a -5.9500 111a 0.7723 1.02
96a -5.9500 113a 0.9141 2.67
97a -5.8641 112a 0.8874 8.42
97a -5.8641 114a 1.0384 3.2
97a -5.8641 117a 1.2021 1.33
98a -5.8145 112a 0.8874 1.54
98a -5.8145 114a 1.0384 1.32

184 singlet∆E (eV): 6.23Osc. strength : 1.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6144 108a 0.4599 3.92
93a -6.2904 108a 0.4599 3.26
93a -6.2904 109a 0.4819 8.24
93a -6.2904 110a 0.6249 2.09
94a -6.1239 108a 0.4599 1.29
94a -6.1239 113a 0.9141 2.44
95a -6.0852 114a 1.0384 1.23
96a -5.9500 112a 0.8874 2.39
96a -5.9500 113a 0.9141 1.67
96a -5.9500 116a 1.1406 1.34

185 singlet∆E (eV): 6.24Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 108a 0.4599 6.63
93a -6.2904 110a 0.6249 2.76
95a -6.0852 112a 0.8874 1.76
96a -5.9500 112a 0.8874 9.48
96a -5.9500 113a 0.9141 11.98
97a -5.8641 114a 1.0384 1.18
98a -5.8145 114a 1.0384 2.33
98a -5.8145 115a 1.0987 5.19
99a -5.4661 117a 1.2021 1.88
99a -5.4661 118a 1.2281 1.93

186 singlet∆E (eV): 6.25Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.1239 108a 0.4599 1.19
95a -6.0852 111a 0.7723 3.27
96a -5.9500 112a 0.8874 2.01
96a -5.9500 113a 0.9141 1.24
96a -5.9500 116a 1.1406 1.68
97a -5.8641 111a 0.7723 1.9
97a -5.8641 113a 0.9141 1.13
97a -5.8641 114a 1.0384 16.26
98a -5.8145 115a 1.0987 1.38
99a -5.4661 118a 1.2281 1.05

187 singlet∆E (eV): 6.26Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 107a 0.2216 3.05
91a -6.8757 108a 0.4599 1.61
92a -6.6144 108a 0.4599 2.96
93a -6.2904 110a 0.6249 1.18
95a -6.0852 110a 0.6249 1.31
95a -6.0852 112a 0.8874 1.32
96a -5.9500 112a 0.8874 2.34
96a -5.9500 113a 0.9141 12.57
97a -5.8641 113a 0.9141 8.96
97a -5.8641 114a 1.0384 1.54

188 singlet∆E (eV): 6.27Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 111a 0.7723 1.21
94a -6.1239 112a 0.8874 3.99
95a -6.0852 113a 0.9141 1.14
96a -5.9500 109a 0.4819 1.2
96a -5.9500 111a 0.7723 3.48
96a -5.9500 112a 0.8874 6.92
96a -5.9500 114a 1.0384 2.85
96a -5.9500 115a 1.0987 1.1
97a -5.8641 113a 0.9141 11.92
97a -5.8641 114a 1.0384 4.09

189 singlet∆E (eV): 6.27Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.0852 114a 1.0384 1
96a -5.9500 111a 0.7723 1.55
97a -5.8641 113a 0.9141 12.94
97a -5.8641 114a 1.0384 4.66
97a -5.8641 116a 1.1406 1.13
98a -5.8145 116a 1.1406 3.27
99a -5.4661 120a 1.4673 1.21
101a -4.7574 123a 1.7016 1.02
101a -4.7574 124a 1.7471 2.03
101a -4.7574 125a 1.8205 6.85

190 singlet∆E (eV): 6.27Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 108a 0.4599 5.16
93a -6.2904 109a 0.4819 1.31
93a -6.2904 110a 0.6249 1.14
94a -6.1239 110a 0.6249 1.85
94a -6.1239 112a 0.8874 2.51
95a -6.0852 112a 0.8874 1.29
96a -5.9500 113a 0.9141 12.06
96a -5.9500 114a 1.0384 1.67
96a -5.9500 117a 1.2021 1.41
96a -5.9500 118a 1.2281 1.01

191 singlet∆E (eV): 6.29Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 106a 0.0527 2.02
91a -6.8757 107a 0.2216 9.54
92a -6.6144 108a 0.4599 1.26
93a -6.2904 110a 0.6249 3.5
97a -5.8641 112a 0.8874 1.85
97a -5.8641 113a 0.9141 5.37
98a -5.8145 114a 1.0384 1.16
98a -5.8145 115a 1.0987 4.84
98a -5.8145 116a 1.1406 3.21
98a -5.8145 118a 1.2281 4.49

192 singlet∆E (eV): 6.29Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 110a 0.6249 1.71
95a -6.0852 110a 0.6249 2.94
95a -6.0852 111a 0.7723 4.45
96a -5.9500 112a 0.8874 4.37
96a -5.9500 113a 0.9141 1.75
96a -5.9500 114a 1.0384 1.84
96a -5.9500 117a 1.2021 1.11
96a -5.9500 118a 1.2281 1.05
97a -5.8641 108a 0.4599 1.31
97a -5.8641 110a 0.6249 2.9

193 singlet∆E (eV): 6.29Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 107a 0.2216 15.81
91a -6.8757 108a 0.4599 2.54
93a -6.2904 110a 0.6249 2.01
95a -6.0852 111a 0.7723 2.7
95a -6.0852 112a 0.8874 1.12
96a -5.9500 111a 0.7723 1.49
96a -5.9500 112a 0.8874 7.1
96a -5.9500 115a 1.0987 1.17
96a -5.9500 116a 1.1406 3.42
97a -5.8641 113a 0.9141 2.32

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 106a 0.0527 2.02
91a -6.8757 107a 0.2216 16.1
91a -6.8757 108a 0.4599 2.56
92a -6.6144 108a 0.4599 4.81
92a -6.6144 110a 0.6249 1.06
94a -6.1239 111a 0.7723 1.76
94a -6.1239 114a 1.0384 1.77
95a -6.0852 109a 0.4819 1.98
96a -5.9500 111a 0.7723 2.04
96a -5.9500 114a 1.0384 9.83

195 singlet∆E (eV): 6.30Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 107a 0.2216 1.04
93a -6.2904 108a 0.4599 2.06
93a -6.2904 110a 0.6249 11.89
93a -6.2904 111a 0.7723 1.14
93a -6.2904 113a 0.9141 1.02
94a -6.1239 110a 0.6249 1.96
95a -6.0852 112a 0.8874 1.49
95a -6.0852 118a 1.2281 1.65
96a -5.9500 112a 0.8874 2.8
96a -5.9500 113a 0.9141 1.19

196 singlet∆E (eV): 6.32Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 110a 0.6249 1.14
96a -5.9500 114a 1.0384 2.01
97a -5.8641 113a 0.9141 2.28
97a -5.8641 116a 1.1406 1.93
98a -5.8145 116a 1.1406 1.64
99a -5.4661 119a 1.4003 1.38
99a -5.4661 120a 1.4673 4.85
100a -5.3038 122a 1.5873 1.05
100a -5.3038 124a 1.7471 4.25
102a -4.7302 123a 1.7016 1.63

197 singlet∆E (eV): 6.32Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 107a 0.2216 3.74
93a -6.2904 110a 0.6249 6.86
95a -6.0852 111a 0.7723 1.26
96a -5.9500 112a 0.8874 1.75
96a -5.9500 113a 0.9141 1.22
97a -5.8641 115a 1.0987 2.53
97a -5.8641 116a 1.1406 1.24
97a -5.8641 117a 1.2021 1.95
98a -5.8145 116a 1.1406 1.04
99a -5.4661 120a 1.4673 6.98

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.2904 110a 0.6249 3.78
93a -6.2904 118a 1.2281 1.14
94a -6.1239 112a 0.8874 1.42
95a -6.0852 111a 0.7723 2.15
95a -6.0852 112a 0.8874 1.28
95a -6.0852 113a 0.9141 4.12
95a -6.0852 114a 1.0384 4.38
95a -6.0852 115a 1.0987 1.08
95a -6.0852 116a 1.1406 1.78
96a -5.9500 112a 0.8874 2.25

199 singlet∆E (eV): 6.34Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 107a 0.2216 4.76
93a -6.2904 110a 0.6249 1.17
93a -6.2904 111a 0.7723 1.11
94a -6.1239 110a 0.6249 1.02
94a -6.1239 112a 0.8874 1.35
95a -6.0852 112a 0.8874 11.51
95a -6.0852 117a 1.2021 1.15
96a -5.9500 112a 0.8874 2.99
96a -5.9500 114a 1.0384 5.92
96a -5.9500 116a 1.1406 4.73

200 singlet∆E (eV): 6.35Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8757 107a 0.2216 1.69
95a -6.0852 111a 0.7723 2.93
95a -6.0852 112a 0.8874 1.04
96a -5.9500 112a 0.8874 1.05
96a -5.9500 113a 0.9141 1.05
96a -5.9500 115a 1.0987 1.46
97a -5.8641 114a 1.0384 1.23
97a -5.8641 117a 1.2021 2.93
98a -5.8145 115a 1.0987 1.95
98a -5.8145 116a 1.1406 1.97

Final results

Total Energy -2311.72489643 Eh
Final Single Point Energy -2311.65681455
CPCM Dielectric -0.87240264 Eh
Nuclear Repulsion 2761.63847759 Eh

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