GENERAL INFO

Title: /Principal_dataset/3d 3d-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328822
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H10N6O3S2
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 1.748162
S2 C20 1.748084
O3 H36 0.964617
O3 C11 1.371375
N4 H27 1.007119
N4 C23 1.371420
N4 H28 1.018412
N5 H30 1.006835
N5 H29 1.025395
N5 C17 1.361777
O6 C26 1.284824
O7 C16 1.287743
C8 C15 1.512188
C8 H31 1.094868
C8 C25 1.518376
C8 C12 1.519406
C9 H32 1.085942
C9 C11 1.389588
C9 C10 1.384630
C10 H33 1.085278
C10 C12 1.393639
C11 C13 1.385311
C12 C14 1.389497
C13 H34 1.084559
C13 C14 1.389188
C14 H35 1.084087
C15 C16 1.418871
C15 C17 1.393545
C16 N18 1.358419
C17 N19 1.346595
N18 C20 1.338228
N19 C20 1.342267
N21 C22 1.343322
N21 C23 1.343448
C22 N24 1.336870
C23 C25 1.394276
N24 C26 1.359591
C25 C26 1.418222

Solvation input

CPCM Dielectric -0.92351672Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1927.46471000 Eh
Nuclear Repulsion 2550.11294354 Eh
Electronic Energy -4477.57765354 Eh
One Electron Energy -7810.21327404 Eh
Two Electron Energy 3332.63562050 Eh
Potential Energy -3847.54047844 Eh
Kinetic Energy 1920.07576844 Eh
Virial Ratio 2.00384826

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.52760 -1.29568 4.23192
y 0.13971 0.29295 0.43266
z 14.16139 -4.37762 9.78377
μ [Debye] 27.11736

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 -70.834027 0.00 0 0.0000
1 singlet -70.691535 3.88 31273 319.766 1.00E-02 -2.85E-01 1.23E-01 -9.08E-02 3.24E-01
2 singlet -70.688492 3.96 31941 313.079 1.89E-02 3.72E-01 -1.91E-01 -1.40E-01 4.41E-01
3 singlet -70.682470 4.12 33263 300.640 7.49E-02 -1.04E-01 7.88E-02 -8.51E-01 8.61E-01
4 singlet -70.679252 4.21 33969 294.388 3.68E-02 3.76E-03 5.91E-01 -8.51E-02 5.97E-01
5 singlet -70.678904 4.22 34045 293.728 3.97E-02 -1.63E-01 -5.82E-01 -1.34E-01 6.20E-01
6 singlet -70.678384 4.24 34160 292.747 1.54E-01 1.14 -1.30E-01 -3.98E-01 1.22
7 singlet -70.676999 4.27 34464 290.164 5.76E-02 5.38E-01 -1.78E-01 -4.78E-01 7.42E-01
8 singlet -70.676300 4.29 34617 288.879 3.57E-04 3.74E-02 -3.29E-04 4.46E-02 5.83E-02
9 singlet -70.675885 4.30 34708 288.120 9.00E-04 8.41E-02 3.21E-03 3.80E-02 9.24E-02
10 singlet -70.673181 4.38 35302 283.276 4.94E-01 2.03 -3.29E-01 -5.88E-01 2.14
11 singlet -70.671979 4.41 35565 281.175 4.98E-02 -6.00E-01 3.15E-01 -2.02E-02 6.79E-01
12 singlet -70.671578 4.42 35653 280.482 3.43E-04 3.94E-02 -1.00E-02 -3.89E-02 5.63E-02
13 singlet -70.671118 4.43 35754 279.690 3.95E-03 -1.78E-01 6.56E-02 -1.09E-02 1.90E-01
14 singlet -70.667788 4.52 36485 274.088 1.70E-02 -1.13E-01 3.18E-02 -3.74E-01 3.92E-01
15 singlet -70.667556 4.53 36536 273.705 2.00E-02 -4.76E-03 -1.77E-01 3.86E-01 4.25E-01
16 singlet -70.666135 4.57 36848 271.388 1.13E-01 -3.40E-01 -3.19E-02 -9.48E-01 1.00
17 singlet -70.664966 4.60 37104 269.512 1.06E-01 2.34E-01 1.15E-01 9.37E-01 9.72E-01
18 singlet -70.663261 4.65 37479 266.822 4.32E-03 1.08E-01 -1.56E-01 -4.00E-02 1.94E-01
19 singlet -70.661859 4.68 37786 264.648 1.94E-02 -1.76E-01 -3.68E-01 -4.87E-02 4.11E-01
20 singlet -70.661614 4.69 37840 264.272 1.70E-03 -2.61E-02 -6.95E-02 9.67E-02 1.21E-01
21 singlet -70.661017 4.71 37971 263.360 4.68E-02 5.21E-03 6.32E-01 7.60E-02 6.37E-01
22 singlet -70.660414 4.72 38103 262.446 4.53E-02 -9.65E-02 2.56E-01 -5.62E-01 6.25E-01
23 singlet -70.658024 4.79 38628 258.882 1.46E-02 7.75E-02 3.27E-01 -1.05E-01 3.53E-01
24 singlet -70.657584 4.80 38725 258.236 1.14E-02 1.61E-01 2.60E-01 6.11E-02 3.12E-01
25 singlet -70.656705 4.83 38918 256.956 6.16E-03 -2.16E-01 -5.70E-02 -4.59E-02 2.28E-01
26 singlet -70.656468 4.83 38969 256.614 1.86E-02 3.59E-01 1.69E-01 -1.48E-02 3.97E-01
27 singlet -70.656206 4.84 39027 256.236 1.72E-02 9.36E-03 -2.03E-02 3.81E-01 3.81E-01
28 singlet -70.655380 4.86 39208 255.050 1.08E-03 1.85E-03 6.82E-02 -6.66E-02 9.53E-02
29 singlet -70.655025 4.87 39286 254.544 3.18E-03 9.40E-02 4.95E-02 -1.23E-01 1.63E-01
30 singlet -70.654395 4.89 39424 253.652 2.25E-02 3.23E-01 1.72E-02 -2.88E-01 4.33E-01
31 singlet -70.653843 4.90 39546 252.874 1.24E-03 -3.90E-02 6.62E-02 6.66E-02 1.01E-01
32 singlet -70.653076 4.92 39714 251.803 5.21E-02 6.52E-01 -8.01E-02 -5.13E-03 6.57E-01
33 singlet -70.653046 4.92 39721 251.761 3.91E-03 1.20E-01 8.03E-02 1.06E-01 1.80E-01
34 singlet -70.652362 4.94 39871 250.813 1.52E-03 -8.30E-02 1.14E-02 -7.48E-02 1.12E-01
35 singlet -70.651898 4.96 39973 250.174 5.26E-03 5.03E-02 -1.96E-01 4.86E-02 2.08E-01
36 singlet -70.651767 4.96 40001 249.995 5.44E-03 -1.51E-01 -3.22E-02 -1.43E-01 2.11E-01
37 singlet -70.651526 4.97 40054 249.665 5.53E-03 -4.17E-02 -2.05E-01 3.81E-02 2.13E-01
38 singlet -70.650288 5.00 40326 247.982 3.26E-02 4.76E-01 -1.85E-01 -6.96E-02 5.16E-01
39 singlet -70.648402 5.05 40740 245.463 4.19E-02 5.50E-01 -1.89E-01 6.51E-03 5.82E-01
40 singlet -70.648359 5.05 40749 245.405 4.63E-02 5.82E-01 -1.56E-01 -1.04E-01 6.11E-01
41 singlet -70.647676 5.07 40899 244.506 1.94E-02 -1.33E-02 -6.66E-02 -3.89E-01 3.95E-01
42 singlet -70.647310 5.08 40980 244.027 1.05E-03 -1.89E-02 -6.50E-02 6.23E-02 9.20E-02
43 singlet -70.646625 5.10 41130 243.135 2.48E-02 -4.41E-01 1.53E-02 -6.31E-02 4.46E-01
44 singlet -70.646216 5.11 41220 242.606 3.85E-02 -1.07E-01 1.26E-02 5.43E-01 5.54E-01
45 singlet -70.644400 5.16 41618 240.282 6.85E-03 -8.75E-02 3.80E-02 2.12E-01 2.32E-01
46 singlet -70.643754 5.18 41760 239.466 6.49E-03 -2.17E-01 -3.82E-02 -4.87E-02 2.26E-01
47 singlet -70.643113 5.19 41901 238.663 3.29E-02 -2.05E-01 1.21E-01 -4.49E-01 5.08E-01
48 singlet -70.642934 5.20 41940 238.439 4.97E-04 1.36E-03 -3.80E-02 4.95E-02 6.25E-02
49 singlet -70.642261 5.22 42088 237.602 5.06E-04 -3.99E-02 2.86E-02 3.93E-02 6.29E-02
50 singlet -70.642098 5.22 42123 237.400 4.21E-03 1.18E-01 -1.10E-01 -8.20E-02 1.81E-01
51 singlet -70.641304 5.24 42298 236.422 2.53E-02 1.72E-01 -9.17E-02 -3.99E-01 4.44E-01
52 singlet -70.641176 5.25 42326 236.265 1.27E-03 -3.30E-02 -3.65E-02 8.64E-02 9.94E-02
53 singlet -70.640626 5.26 42446 235.593 1.49E-02 4.34E-02 -1.20E-02 3.37E-01 3.40E-01
54 singlet -70.640297 5.27 42519 235.194 6.46E-03 1.41E-01 -2.08E-02 1.72E-01 2.23E-01
55 singlet -70.640266 5.27 42525 235.156 3.71E-02 -5.08E-01 1.60E-01 -5.81E-02 5.36E-01
56 singlet -70.640023 5.28 42579 234.861 2.87E-03 8.62E-02 -5.43E-02 -1.08E-01 1.48E-01
57 singlet -70.639789 5.29 42630 234.578 7.94E-03 1.19E-01 2.97E-02 2.15E-01 2.47E-01
58 singlet -70.639578 5.29 42677 234.323 2.22E-02 3.03E-01 -1.00E-01 -2.62E-01 4.13E-01
59 singlet -70.637893 5.34 43046 232.310 5.01E-03 -1.19E-01 8.46E-02 -1.29E-01 1.95E-01
60 singlet -70.637454 5.35 43143 231.792 9.89E-03 -1.83E-01 5.10E-02 1.97E-01 2.74E-01
61 singlet -70.637063 5.36 43228 231.331 1.87E-03 8.78E-02 5.99E-02 5.46E-02 1.19E-01
62 singlet -70.636913 5.36 43261 231.155 4.53E-03 4.14E-02 -1.77E-01 3.53E-02 1.85E-01
63 singlet -70.636876 5.36 43270 231.112 1.23E-03 3.06E-02 3.31E-02 -8.56E-02 9.68E-02
64 singlet -70.636018 5.39 43458 230.110 1.36E-02 -2.67E-03 -3.21E-01 9.02E-03 3.21E-01
65 singlet -70.635293 5.41 43617 229.271 8.05E-03 -1.85E-01 -1.30E-02 -1.62E-01 2.46E-01
66 singlet -70.634535 5.43 43783 228.400 1.36E-02 2.52E-01 -6.96E-02 -1.85E-01 3.20E-01
67 singlet -70.634118 5.44 43875 227.923 2.40E-04 1.92E-02 1.37E-02 -3.53E-02 4.25E-02
68 singlet -70.633977 5.44 43906 227.763 1.25E-03 4.90E-02 6.91E-02 -4.73E-02 9.71E-02
69 singlet -70.633799 5.45 43945 227.560 5.29E-03 3.08E-02 1.95E-01 2.13E-02 1.99E-01
70 singlet -70.632405 5.49 44251 225.987 1.24E-03 -4.54E-02 1.47E-02 -8.36E-02 9.63E-02
71 singlet -70.632218 5.49 44292 225.778 3.75E-02 -4.20E-01 -4.71E-02 3.16E-01 5.28E-01
72 singlet -70.631758 5.50 44393 225.265 3.84E-03 -5.16E-02 -1.54E-01 4.52E-02 1.68E-01
73 singlet -70.631671 5.51 44412 225.167 5.93E-03 4.36E-02 1.50E-01 -1.39E-01 2.09E-01
74 singlet -70.631627 5.51 44422 225.118 1.35E-02 9.38E-02 -1.99E-01 2.27E-01 3.16E-01
75 singlet -70.631358 5.51 44480 224.820 2.09E-03 -9.69E-02 1.59E-02 -7.64E-02 1.24E-01
76 singlet -70.630953 5.53 44569 224.371 4.47E-03 -3.80E-02 1.21E-01 -1.29E-01 1.81E-01
77 singlet -70.630803 5.53 44602 224.206 9.27E-03 3.12E-02 2.27E-01 -1.24E-01 2.61E-01
78 singlet -70.630436 5.54 44683 223.802 8.47E-03 -1.90E-01 -1.41E-01 -7.91E-02 2.49E-01
79 singlet -70.630322 5.54 44708 223.677 1.86E-02 1.09E-01 2.66E-01 2.34E-01 3.70E-01
80 singlet -70.629671 5.56 44851 222.964 2.56E-03 5.32E-02 9.91E-02 7.82E-02 1.37E-01
81 singlet -70.629472 5.57 44895 222.746 1.93E-02 -3.34E-02 7.43E-02 3.67E-01 3.76E-01
82 singlet -70.629152 5.57 44965 222.399 2.05E-02 -1.89E-01 -9.55E-02 -3.24E-01 3.88E-01
83 singlet -70.628237 5.60 45166 221.410 2.88E-02 3.04E-01 1.41E-01 3.12E-01 4.58E-01
84 singlet -70.627746 5.61 45273 220.883 2.49E-02 -1.76E-01 -3.26E-01 -2.09E-01 4.26E-01
85 singlet -70.627062 5.63 45423 220.153 3.46E-03 -1.34E-02 1.32E-01 8.62E-02 1.58E-01
86 singlet -70.626814 5.64 45478 219.890 2.34E-02 -3.81E-01 3.25E-02 -1.52E-01 4.12E-01
87 singlet -70.626648 5.64 45514 219.713 2.54E-03 -2.86E-02 -1.07E-01 -7.85E-02 1.35E-01
88 singlet -70.626187 5.66 45615 219.226 3.73E-03 1.44E-02 -1.45E-01 7.56E-02 1.64E-01
89 singlet -70.625696 5.67 45723 218.710 2.11E-02 -2.14E-01 1.27E-02 3.26E-01 3.90E-01
90 singlet -70.625413 5.68 45785 218.413 6.45E-03 3.47E-02 -1.56E-01 1.43E-01 2.15E-01
91 singlet -70.625021 5.69 45871 218.004 3.50E-02 -4.54E-01 -2.09E-01 3.97E-02 5.01E-01
92 singlet -70.624434 5.70 46000 217.392 6.18E-03 -1.09E-01 -5.95E-02 -1.69E-01 2.10E-01
93 singlet -70.623971 5.72 46102 216.914 2.87E-02 3.20E-01 2.47E-01 2.03E-01 4.53E-01
94 singlet -70.623840 5.72 46131 216.778 9.53E-03 1.17E-01 8.68E-03 2.32E-01 2.60E-01
95 singlet -70.623237 5.74 46263 216.158 2.65E-02 -4.33E-01 2.45E-02 1.65E-02 4.34E-01
96 singlet -70.623030 5.74 46308 215.946 1.36E-02 -1.42E-01 9.96E-03 -2.76E-01 3.11E-01
97 singlet -70.622562 5.75 46411 215.468 2.59E-02 -8.88E-02 3.62E-01 2.10E-01 4.28E-01
98 singlet -70.622444 5.76 46437 215.348 2.22E-02 2.72E-01 2.67E-01 -1.10E-01 3.97E-01
99 singlet -70.622181 5.76 46495 215.081 1.85E-02 1.05E-02 1.96E-01 3.04E-01 3.62E-01
100 singlet -70.621814 5.77 46575 214.709 5.00E-03 -5.28E-02 -1.15E-01 1.38E-01 1.88E-01
101 singlet -70.621565 5.78 46630 214.457 1.08E-02 2.44E-01 -1.21E-01 -4.07E-02 2.76E-01
102 singlet -70.621411 5.79 46664 214.302 1.82E-02 1.43E-01 8.02E-02 -3.18E-01 3.58E-01
103 singlet -70.621050 5.80 46743 213.939 7.13E-03 2.05E-01 3.95E-02 7.97E-02 2.24E-01
104 singlet -70.620743 5.80 46810 213.631 1.49E-02 2.76E-01 3.12E-02 -1.65E-01 3.23E-01
105 singlet -70.620503 5.81 46863 213.390 2.28E-02 3.28E-01 -7.87E-02 2.15E-01 4.00E-01
106 singlet -70.620159 5.82 46938 213.047 1.89E-02 3.39E-01 5.92E-02 -1.19E-01 3.64E-01
107 singlet -70.619933 5.83 46988 212.823 5.17E-03 9.64E-02 1.60E-01 3.29E-02 1.90E-01
108 singlet -70.619190 5.85 47151 212.087 2.69E-02 3.12E-01 -2.99E-01 -2.05E-02 4.33E-01
109 singlet -70.618881 5.85 47219 211.782 5.73E-02 5.07E-01 3.70E-01 -6.76E-02 6.32E-01
110 singlet -70.618621 5.86 47276 211.526 7.96E-03 1.27E-01 -2.21E-02 -1.96E-01 2.35E-01
111 singlet -70.618443 5.87 47315 211.351 8.09E-03 2.88E-02 3.69E-02 -2.32E-01 2.37E-01
112 singlet -70.618379 5.87 47329 211.289 4.70E-03 -1.68E-01 1.48E-02 6.37E-02 1.80E-01
113 singlet -70.618151 5.87 47379 211.066 5.04E-03 -1.28E-01 -1.82E-02 -1.34E-01 1.87E-01
114 singlet -70.617995 5.88 47413 210.913 1.07E-02 2.27E-01 1.28E-02 -1.49E-01 2.73E-01
115 singlet -70.617441 5.89 47535 210.374 1.55E-02 -2.71E-01 -1.83E-01 -1.87E-02 3.28E-01
116 singlet -70.617068 5.90 47617 210.012 9.24E-03 -2.26E-01 -3.03E-02 -1.07E-01 2.52E-01
117 singlet -70.616897 5.91 47654 209.847 6.18E-03 1.31E-01 8.66E-02 -1.33E-01 2.06E-01
118 singlet -70.616761 5.91 47684 209.715 1.99E-02 3.59E-01 -4.73E-02 -7.83E-02 3.71E-01
119 singlet -70.616329 5.92 47779 209.299 1.49E-02 4.61E-02 -2.10E-01 2.38E-01 3.21E-01
120 singlet -70.616025 5.93 47846 209.007 1.71E-03 4.38E-02 -8.36E-02 -5.38E-02 1.08E-01
121 singlet -70.615723 5.94 47912 208.718 1.50E-02 1.28E-01 -1.82E-01 2.32E-01 3.22E-01
122 singlet -70.615369 5.95 47990 208.380 5.60E-03 -4.98E-02 -7.56E-02 -1.73E-01 1.96E-01
123 singlet -70.615204 5.95 48026 208.223 1.35E-02 2.98E-02 9.73E-02 2.87E-01 3.05E-01
124 singlet -70.615000 5.96 48071 208.029 1.25E-02 -2.27E-01 -9.41E-02 1.58E-01 2.92E-01
125 singlet -70.614788 5.97 48117 207.828 1.14E-02 1.83E-01 -3.74E-02 2.08E-01 2.80E-01
126 singlet -70.614450 5.97 48191 207.508 1.28E-02 1.15E-02 -7.26E-02 2.87E-01 2.96E-01
127 singlet -70.614342 5.98 48215 207.406 8.68E-03 1.24E-01 -4.61E-02 2.04E-01 2.43E-01
128 singlet -70.614071 5.99 48275 207.151 5.48E-02 -6.08E-01 5.29E-02 -3.67E-02 6.11E-01
129 singlet -70.613594 6.00 48379 206.702 1.03E-02 5.07E-02 -1.00E-01 -2.40E-01 2.65E-01
130 singlet -70.613395 6.00 48423 206.516 4.21E-02 -3.17E-01 6.76E-02 4.26E-01 5.35E-01
131 singlet -70.613277 6.01 48449 206.405 3.58E-03 1.24E-01 -9.10E-02 2.34E-02 1.56E-01
132 singlet -70.612811 6.02 48551 205.970 9.35E-03 -2.45E-01 5.23E-02 -2.27E-02 2.51E-01
133 singlet -70.612094 6.04 48708 205.305 8.64E-02 -6.64E-01 1.90E-01 -3.26E-01 7.64E-01
134 singlet -70.611583 6.05 48821 204.833 5.71E-03 1.90E-01 -3.22E-02 3.59E-02 1.96E-01
135 singlet -70.611099 6.07 48927 204.389 5.08E-02 -2.30E-03 -1.00E-01 -5.75E-01 5.84E-01
136 singlet -70.610969 6.07 48955 204.269 5.68E-02 2.75E-01 -2.37E-01 -5.00E-01 6.18E-01
137 singlet -70.610511 6.08 49056 203.851 2.07E-02 2.50E-01 -5.67E-02 -2.71E-01 3.73E-01
138 singlet -70.610211 6.09 49122 203.577 2.60E-03 3.45E-02 1.09E-01 -6.49E-02 1.32E-01
139 singlet -70.610175 6.09 49130 203.545 1.29E-02 -2.54E-01 -6.30E-02 1.34E-01 2.94E-01
140 singlet -70.609963 6.10 49176 203.353 8.84E-03 1.78E-01 -1.64E-01 -1.71E-02 2.43E-01
141 singlet -70.609646 6.11 49246 203.065 1.27E-02 6.77E-02 1.65E-01 -2.30E-01 2.91E-01
142 singlet -70.609194 6.12 49345 202.657 6.33E-02 2.18E-01 5.58E-01 -2.51E-01 6.50E-01
143 singlet -70.608729 6.13 49447 202.239 1.64E-02 2.34E-01 2.33E-01 9.96E-03 3.31E-01
144 singlet -70.608097 6.15 49586 201.673 3.84E-02 3.74E-02 4.86E-01 1.30E-01 5.05E-01
145 singlet -70.607994 6.15 49608 201.581 2.56E-02 -3.39E-01 -1.62E-01 -1.68E-01 4.12E-01
146 singlet -70.607793 6.16 49652 201.402 9.91E-03 2.07E-01 -1.48E-01 3.04E-02 2.56E-01
147 singlet -70.607423 6.17 49734 201.073 2.02E-02 -3.39E-01 6.45E-02 1.22E-01 3.66E-01
148 singlet -70.607143 6.17 49795 200.825 4.37E-03 9.73E-02 1.39E-01 -6.10E-03 1.70E-01
149 singlet -70.606743 6.18 49883 200.471 2.74E-03 1.90E-04 9.67E-02 9.35E-02 1.34E-01
150 singlet -70.606612 6.19 49912 200.356 2.33E-02 -1.75E-01 -3.51E-01 -4.12E-03 3.92E-01
151 singlet -70.606319 6.20 49976 200.098 1.06E-02 1.05E-01 4.01E-02 2.39E-01 2.65E-01
152 singlet -70.606100 6.20 50024 199.906 3.11E-02 2.61E-01 3.69E-01 1.94E-02 4.52E-01
153 singlet -70.605920 6.21 50064 199.748 4.91E-02 2.38E-01 5.04E-01 -1.07E-01 5.68E-01
154 singlet -70.605759 6.21 50099 199.607 1.17E-02 2.29E-01 -8.51E-02 -1.31E-01 2.78E-01
155 singlet -70.605343 6.22 50190 199.245 7.84E-04 -3.66E-02 6.03E-02 1.27E-02 7.17E-02
156 singlet -70.605009 6.23 50263 198.954 1.73E-03 -7.68E-02 7.29E-02 1.01E-02 1.06E-01
157 singlet -70.604793 6.24 50311 198.766 1.29E-02 -7.67E-02 -2.76E-01 -4.36E-02 2.90E-01
158 singlet -70.604727 6.24 50325 198.709 8.59E-03 -1.63E-01 1.57E-01 -6.70E-02 2.37E-01
159 singlet -70.604575 6.24 50359 198.577 3.29E-02 -7.80E-02 -2.89E-01 -3.54E-01 4.64E-01
160 singlet -70.604382 6.25 50401 198.410 5.51E-03 -5.88E-02 1.30E-02 -1.79E-01 1.89E-01
161 singlet -70.604193 6.25 50443 198.247 2.15E-02 -1.06E-01 -3.39E-01 -1.19E-01 3.75E-01
162 singlet -70.604108 6.26 50461 198.174 4.69E-03 -1.16E-01 -1.29E-01 7.42E-03 1.74E-01
163 singlet -70.603962 6.26 50493 198.049 3.03E-03 -1.77E-02 1.33E-02 1.39E-01 1.40E-01
164 singlet -70.603733 6.27 50544 197.851 7.89E-03 -1.50E-01 -1.54E-01 6.87E-02 2.26E-01
165 singlet -70.603613 6.27 50570 197.749 1.21E-02 1.76E-01 2.05E-01 7.45E-02 2.81E-01
166 singlet -70.603274 6.28 50644 197.457 3.14E-03 -1.07E-01 9.33E-02 -6.94E-03 1.42E-01
167 singlet -70.602929 6.29 50720 197.163 1.70E-02 -2.69E-01 -1.94E-01 -4.72E-03 3.32E-01
168 singlet -70.602687 6.30 50773 196.957 2.83E-02 2.21E-01 3.15E-01 -1.87E-01 4.28E-01
169 singlet -70.601903 6.32 50945 196.291 6.62E-04 -2.17E-02 -1.48E-02 5.98E-02 6.54E-02
170 singlet -70.601629 6.32 51005 196.060 8.00E-03 1.57E-02 -2.11E-01 -8.22E-02 2.27E-01
171 singlet -70.601468 6.33 51041 195.925 6.14E-03 1.07E-01 1.49E-01 -7.54E-02 1.99E-01
172 singlet -70.601089 6.34 51124 195.606 1.64E-03 7.96E-02 5.84E-02 2.86E-02 1.02E-01
173 singlet -70.600845 6.35 51177 195.401 3.54E-02 1.32E-01 4.56E-01 4.58E-02 4.77E-01
174 singlet -70.600759 6.35 51196 195.329 3.06E-02 -2.73E-01 -3.40E-01 7.81E-02 4.43E-01
175 singlet -70.600486 6.35 51256 195.101 6.17E-02 -8.56E-02 5.15E-01 3.51E-01 6.29E-01
176 singlet -70.600030 6.37 51356 194.721 4.45E-02 -2.23E-01 4.85E-01 2.14E-02 5.34E-01
177 singlet -70.599868 6.37 51392 194.586 4.27E-02 -1.86E-01 -4.47E-01 -1.98E-01 5.23E-01
178 singlet -70.599718 6.38 51425 194.461 3.07E-03 -7.24E-02 -6.02E-03 1.20E-01 1.40E-01
179 singlet -70.599485 6.38 51476 194.268 8.61E-03 3.52E-02 -2.32E-01 2.09E-03 2.34E-01
180 singlet -70.599196 6.39 51539 194.029 1.61E-02 -7.89E-02 -3.07E-01 4.99E-02 3.21E-01
181 singlet -70.598761 6.40 51635 193.670 1.10E-02 1.30E-01 9.29E-02 -2.11E-01 2.65E-01
182 singlet -70.598626 6.41 51664 193.559 9.55E-03 -6.23E-02 2.06E-01 1.19E-01 2.46E-01
183 singlet -70.598263 6.42 51744 193.261 4.09E-02 -1.54E-01 -1.89E-01 -4.48E-01 5.10E-01
184 singlet -70.598142 6.42 51771 193.162 1.17E-01 -1.81E-01 8.18E-01 2.09E-01 8.64E-01
185 singlet -70.597874 6.43 51829 192.942 1.18E-02 2.26E-01 9.51E-02 1.22E-01 2.74E-01
186 singlet -70.597678 6.43 51872 192.783 2.09E-02 -2.11E-01 -2.96E-01 -9.15E-03 3.64E-01
187 singlet -70.597388 6.44 51936 192.546 1.15E-02 -1.92E-01 -1.56E-01 1.06E-01 2.70E-01
188 singlet -70.597203 6.44 51977 192.396 1.52E-02 2.15E-01 -2.23E-01 -1.49E-02 3.10E-01
189 singlet -70.596928 6.45 52037 192.173 2.03E-02 2.03E-01 2.91E-01 -4.66E-02 3.58E-01
190 singlet -70.596633 6.46 52102 191.934 3.45E-04 1.56E-02 4.39E-02 -3.06E-03 4.66E-02
191 singlet -70.596558 6.46 52118 191.874 2.34E-02 -1.91E-01 -3.13E-01 -1.13E-01 3.84E-01
192 singlet -70.596290 6.47 52177 191.657 1.09E-03 5.94E-02 -5.07E-02 -2.81E-02 8.30E-02
193 singlet -70.595861 6.48 52271 191.312 1.51E-02 -1.57E-01 -1.74E-01 2.00E-01 3.09E-01
194 singlet -70.595767 6.48 52292 191.237 2.02E-02 -1.17E-01 -3.34E-01 -4.55E-02 3.57E-01
195 singlet -70.595376 6.49 52378 190.923 1.69E-03 2.76E-02 -9.94E-02 5.95E-03 1.03E-01
196 singlet -70.595090 6.50 52440 190.694 5.40E-03 -9.95E-03 -1.75E-01 -5.35E-02 1.84E-01
197 singlet -70.594852 6.51 52493 190.505 1.99E-02 -3.08E-01 -1.16E-01 -1.28E-01 3.53E-01
198 singlet -70.594591 6.52 52550 190.297 9.19E-03 -6.01E-02 2.30E-01 2.76E-02 2.40E-01
199 singlet -70.594444 6.52 52582 190.180 3.75E-02 2.37E-01 2.91E-01 -3.06E-01 4.84E-01
200 singlet -70.594268 6.52 52621 190.041 3.13E-02 2.06E-01 -3.90E-01 -2.06E-02 4.42E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.88Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 101a -0.0104 2.19
100a -4.5865 101a -0.0104 97.2

2 singlet∆E (eV): 3.96Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.9094 105a 0.4239 6.2
100a -4.5865 102a 0.1306 81.2
100a -4.5865 103a 0.3649 1.67
100a -4.5865 104a 0.3864 5.91

3 singlet∆E (eV): 4.12Osc. strength : 7.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 102a 0.1306 3.7
99a -4.9094 102a 0.1306 30.4
99a -4.9094 104a 0.3864 4.79
100a -4.5865 103a 0.3649 1.84
100a -4.5865 104a 0.3864 6.23
100a -4.5865 105a 0.4239 44.73

4 singlet∆E (eV): 4.21Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 102a 0.1306 1.67
98a -4.9240 102a 0.1306 44.67
98a -4.9240 104a 0.3864 20.9
98a -4.9240 105a 0.4239 18.88
98a -4.9240 108a 0.7951 6.71

5 singlet∆E (eV): 4.22Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 102a 0.1306 38.98
97a -4.9346 103a 0.3649 3.22
97a -4.9346 105a 0.4239 30.27
97a -4.9346 107a 0.6829 3.02
97a -4.9346 109a 0.8519 3.52
98a -4.9240 102a 0.1306 2.35
99a -4.9094 101a -0.0104 1.22
99a -4.9094 102a 0.1306 5.76
99a -4.9094 105a 0.4239 4.19

6 singlet∆E (eV): 4.24Osc. strength : 1.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.9094 101a -0.0104 12.43
100a -4.5865 103a 0.3649 49.65
100a -4.5865 104a 0.3864 19.15
100a -4.5865 105a 0.4239 7.18
100a -4.5865 106a 0.6174 2.98

7 singlet∆E (eV): 4.27Osc. strength : 5.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 101a -0.0104 1.45
97a -4.9346 101a -0.0104 6.06
99a -4.9094 101a -0.0104 75.26
100a -4.5865 103a 0.3649 8.02
100a -4.5865 104a 0.3864 2.28
100a -4.5865 106a 0.6174 1.7

8 singlet∆E (eV): 4.29Osc. strength : 3.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 101a -0.0104 2.53
97a -4.9346 103a 0.3649 10.16
97a -4.9346 104a 0.3864 4.41
97a -4.9346 105a 0.4239 1.09
97a -4.9346 106a 0.6174 36.85
97a -4.9346 108a 0.7951 1.22
97a -4.9346 109a 0.8519 1.93
97a -4.9346 111a 0.9397 13.62
97a -4.9346 112a 1.0092 7.31
98a -4.9240 106a 0.6174 3.5

9 singlet∆E (eV): 4.30Osc. strength : 9.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 106a 0.6174 3.74
98a -4.9240 101a -0.0104 2.7
98a -4.9240 103a 0.3649 1.62
98a -4.9240 104a 0.3864 2.35
98a -4.9240 106a 0.6174 43.93
98a -4.9240 107a 0.6829 10.58
98a -4.9240 108a 0.7951 2.05
98a -4.9240 110a 0.8847 9.86
98a -4.9240 111a 0.9397 5.75
98a -4.9240 112a 1.0092 7.71

10 singlet∆E (eV): 4.38Osc. strength : 4.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9240 106a 0.6174 1.48
99a -4.9094 111a 0.9397 1.57
99a -4.9094 112a 1.0092 1.27
100a -4.5865 103a 0.3649 1.33
100a -4.5865 104a 0.3864 2.98
100a -4.5865 106a 0.6174 77.2
100a -4.5865 107a 0.6829 2.34

11 singlet∆E (eV): 4.41Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 102a 0.1306 1.98
99a -4.9094 105a 0.4239 7.06
99a -4.9094 108a 0.7951 1.5
100a -4.5865 102a 0.1306 12.11
100a -4.5865 103a 0.3649 22.06
100a -4.5865 104a 0.3864 30.91
100a -4.5865 105a 0.4239 1.89
100a -4.5865 107a 0.6829 3.85
100a -4.5865 108a 0.7951 3.39
100a -4.5865 109a 0.8519 5.07

12 singlet∆E (eV): 4.42Osc. strength : 3.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 101a -0.0104 61.31
98a -4.9240 101a -0.0104 25.78
99a -4.9094 101a -0.0104 5.83

13 singlet∆E (eV): 4.43Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 101a -0.0104 26.15
98a -4.9240 101a -0.0104 68.65
98a -4.9240 106a 0.6174 1.65

14 singlet∆E (eV): 4.52Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 102a 0.1306 5.13
99a -4.9094 102a 0.1306 43.3
99a -4.9094 103a 0.3649 5.29
99a -4.9094 106a 0.6174 1.42
100a -4.5865 103a 0.3649 1.15
100a -4.5865 104a 0.3864 1
100a -4.5865 105a 0.4239 32.31
100a -4.5865 107a 0.6829 3.63

15 singlet∆E (eV): 4.53Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 102a 0.1306 1.94
96a -5.6425 104a 0.3864 1.06
97a -4.9346 105a 0.4239 1.58
99a -4.9094 102a 0.1306 4.03
99a -4.9094 104a 0.3864 2.22
99a -4.9094 105a 0.4239 13.46
100a -4.5865 103a 0.3649 5.71
100a -4.5865 104a 0.3864 18.65
100a -4.5865 107a 0.6829 30.29
100a -4.5865 108a 0.7951 2.45

16 singlet∆E (eV): 4.57Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 102a 0.1306 1.25
97a -4.9346 102a 0.1306 1.12
97a -4.9346 105a 0.4239 1.55
99a -4.9094 102a 0.1306 1.61
99a -4.9094 103a 0.3649 3.99
99a -4.9094 105a 0.4239 10.46
99a -4.9094 106a 0.6174 2.82
99a -4.9094 108a 0.7951 1.22
100a -4.5865 104a 0.3864 1.8
100a -4.5865 106a 0.6174 1.36

17 singlet∆E (eV): 4.60Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 103a 0.3649 2.29
97a -4.9346 106a 0.6174 1.79
99a -4.9094 102a 0.1306 2.37
99a -4.9094 103a 0.3649 28.93
99a -4.9094 104a 0.3864 3
99a -4.9094 106a 0.6174 6.92
100a -4.5865 106a 0.6174 1.44
100a -4.5865 107a 0.6829 4.99
100a -4.5865 108a 0.7951 12.09
100a -4.5865 109a 0.8519 10.17

18 singlet∆E (eV): 4.65Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 105a 0.4239 1.07
97a -4.9346 102a 0.1306 1.25
97a -4.9346 104a 0.3864 1.83
99a -4.9094 102a 0.1306 1.09
99a -4.9094 103a 0.3649 10.04
99a -4.9094 104a 0.3864 20.11
99a -4.9094 105a 0.4239 1.11
99a -4.9094 108a 0.7951 2.16
99a -4.9094 109a 0.8519 2.74
99a -4.9094 113a 1.1099 1.26

19 singlet∆E (eV): 4.68Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 102a 0.1306 6.21
97a -4.9346 105a 0.4239 8.07
97a -4.9346 107a 0.6829 2.22
97a -4.9346 109a 0.8519 2.4
97a -4.9346 112a 1.0092 1.46
98a -4.9240 102a 0.1306 33.27
98a -4.9240 104a 0.3864 7.04
98a -4.9240 105a 0.4239 4.33
98a -4.9240 108a 0.7951 12.33
98a -4.9240 109a 0.8519 3.29

20 singlet∆E (eV): 4.69Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 102a 0.1306 26.31
97a -4.9346 104a 0.3864 1.49
97a -4.9346 105a 0.4239 8.09
97a -4.9346 107a 0.6829 3.59
97a -4.9346 109a 0.8519 7.31
97a -4.9346 110a 0.8847 1.08
97a -4.9346 112a 1.0092 2.32
98a -4.9240 102a 0.1306 9.52
98a -4.9240 104a 0.3864 3.9
98a -4.9240 105a 0.4239 7.21

21 singlet∆E (eV): 4.71Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 106a 0.6174 1.18
97a -4.9346 102a 0.1306 5.7
97a -4.9346 105a 0.4239 2.23
97a -4.9346 109a 0.8519 2.59
97a -4.9346 110a 0.8847 1.13
99a -4.9094 104a 0.3864 5.87
99a -4.9094 105a 0.4239 8.13
99a -4.9094 107a 0.6829 1.42
99a -4.9094 111a 0.9397 1.16
99a -4.9094 112a 1.0092 5

22 singlet∆E (eV): 4.72Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 103a 0.3649 3.52
97a -4.9346 106a 0.6174 3.85
98a -4.9240 103a 0.3649 4.18
99a -4.9094 103a 0.3649 11.57
99a -4.9094 105a 0.4239 1.48
99a -4.9094 106a 0.6174 22.97
99a -4.9094 107a 0.6829 1.74
100a -4.5865 107a 0.6829 3.65
100a -4.5865 109a 0.8519 2.44
100a -4.5865 110a 0.8847 5.25

23 singlet∆E (eV): 4.79Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 103a 0.3649 1.07
98a -4.9240 103a 0.3649 57.25
98a -4.9240 104a 0.3864 3.02
98a -4.9240 105a 0.4239 1.14
98a -4.9240 106a 0.6174 2.19
98a -4.9240 108a 0.7951 4.18
98a -4.9240 110a 0.8847 1.84
98a -4.9240 111a 0.9397 1.08
98a -4.9240 113a 1.1099 1.96
98a -4.9240 115a 1.2547 1.22

24 singlet∆E (eV): 4.80Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 103a 0.3649 6.08
98a -4.9240 103a 0.3649 10.4
98a -4.9240 104a 0.3864 1.28
99a -4.9094 103a 0.3649 3.19
99a -4.9094 104a 0.3864 5.01
99a -4.9094 107a 0.6829 1.05
99a -4.9094 109a 0.8519 5.87
99a -4.9094 113a 1.1099 1.09
99a -4.9094 114a 1.1793 1.22
100a -4.5865 103a 0.3649 1.04

25 singlet∆E (eV): 4.83Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 103a 0.3649 43.86
97a -4.9346 104a 0.3864 1.05
97a -4.9346 105a 0.4239 4.14
97a -4.9346 106a 0.6174 8.21
97a -4.9346 112a 1.0092 5.01
97a -4.9346 113a 1.1099 1.07
98a -4.9240 103a 0.3649 3.29
99a -4.9094 103a 0.3649 10.25
99a -4.9094 105a 0.4239 1.2
99a -4.9094 106a 0.6174 4.14

26 singlet∆E (eV): 4.83Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 103a 0.3649 11.09
97a -4.9346 105a 0.4239 1.73
97a -4.9346 106a 0.6174 1.78
99a -4.9094 104a 0.3864 1.1
99a -4.9094 105a 0.4239 25.35
99a -4.9094 107a 0.6829 8.59
99a -4.9094 108a 0.7951 1.45
99a -4.9094 112a 1.0092 2.95
99a -4.9094 115a 1.2547 1.88
100a -4.5865 102a 0.1306 1.77

27 singlet∆E (eV): 4.84Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.9094 102a 0.1306 2.81
99a -4.9094 103a 0.3649 11.03
99a -4.9094 104a 0.3864 35.37
99a -4.9094 105a 0.4239 1.13
99a -4.9094 107a 0.6829 2.83
99a -4.9094 108a 0.7951 2.05
99a -4.9094 109a 0.8519 1.76
99a -4.9094 110a 0.8847 5.27
99a -4.9094 114a 1.1793 1.28
100a -4.5865 108a 0.7951 6.51

28 singlet∆E (eV): 4.86Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 105a 0.4239 1.15
98a -4.9240 103a 0.3649 1.13
98a -4.9240 104a 0.3864 31.59
98a -4.9240 105a 0.4239 36.25
98a -4.9240 106a 0.6174 3.69
98a -4.9240 108a 0.7951 2.84
98a -4.9240 109a 0.8519 1.89
98a -4.9240 110a 0.8847 10.5
98a -4.9240 112a 1.0092 1.41
98a -4.9240 113a 1.1099 2.88

29 singlet∆E (eV): 4.87Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 104a 0.3864 66.68
97a -4.9346 106a 0.6174 2.58
97a -4.9346 108a 0.7951 1.35
97a -4.9346 110a 0.8847 5.18
98a -4.9240 105a 0.4239 1.48
99a -4.9094 104a 0.3864 4.17
99a -4.9094 106a 0.6174 2.63
100a -4.5865 109a 0.8519 1.26
100a -4.5865 110a 0.8847 4.47
100a -4.5865 113a 1.1099 1.05

30 singlet∆E (eV): 4.89Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 103a 0.3649 4.72
97a -4.9346 104a 0.3864 7.17
97a -4.9346 106a 0.6174 1.43
99a -4.9094 103a 0.3649 1.61
99a -4.9094 104a 0.3864 2.67
99a -4.9094 106a 0.6174 14.83
99a -4.9094 107a 0.6829 6.31
99a -4.9094 109a 0.8519 1.2
100a -4.5865 108a 0.7951 7.76
100a -4.5865 109a 0.8519 14.11

31 singlet∆E (eV): 4.90Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 106a 0.6174 1.28
97a -4.9346 105a 0.4239 1.02
97a -4.9346 112a 1.0092 1.28
99a -4.9094 105a 0.4239 3.35
99a -4.9094 106a 0.6174 1.05
99a -4.9094 107a 0.6829 30.08
99a -4.9094 110a 0.8847 4.56
99a -4.9094 111a 0.9397 6.83
100a -4.5865 104a 0.3864 1.27
100a -4.5865 109a 0.8519 1.03

32 singlet∆E (eV): 4.92Osc. strength : 5.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8668 101a -0.0104 3.26
96a -5.6425 101a -0.0104 1.59
97a -4.9346 106a 0.6174 1.84
97a -4.9346 107a 0.6829 4.99
97a -4.9346 109a 0.8519 1.8
97a -4.9346 111a 0.9397 1.54
97a -4.9346 112a 1.0092 1.45
98a -4.9240 107a 0.6829 1.49
99a -4.9094 106a 0.6174 15.46
99a -4.9094 107a 0.6829 9.4

33 singlet∆E (eV): 4.92Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 103a 0.3649 2.03
97a -4.9346 106a 0.6174 1.58
97a -4.9346 107a 0.6829 7.53
97a -4.9346 109a 0.8519 5.54
97a -4.9346 110a 0.8847 2.43
97a -4.9346 111a 0.9397 18.98
97a -4.9346 112a 1.0092 19.9
97a -4.9346 113a 1.1099 5.74
97a -4.9346 116a 1.3162 4.68
98a -4.9240 107a 0.6829 2.06

34 singlet∆E (eV): 4.94Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 101a -0.0104 1.27
98a -4.9240 103a 0.3649 5.27
98a -4.9240 104a 0.3864 3.62
98a -4.9240 105a 0.4239 6.48
98a -4.9240 106a 0.6174 3.13
98a -4.9240 107a 0.6829 33.17
98a -4.9240 109a 0.8519 5.64
98a -4.9240 110a 0.8847 2.99
98a -4.9240 111a 0.9397 1.14
98a -4.9240 112a 1.0092 6.04

35 singlet∆E (eV): 4.96Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8668 101a -0.0104 7.79
96a -5.6425 101a -0.0104 46.76
97a -4.9346 102a 0.1306 1.83
97a -4.9346 105a 0.4239 8.99
97a -4.9346 107a 0.6829 6.67
97a -4.9346 109a 0.8519 4.19
97a -4.9346 110a 0.8847 1.28
97a -4.9346 114a 1.1793 2.71
99a -4.9094 106a 0.6174 1.57
100a -4.5865 101a -0.0104 1.15

36 singlet∆E (eV): 4.96Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8668 101a -0.0104 4.18
96a -5.6425 101a -0.0104 25.13
97a -4.9346 102a 0.1306 3.3
97a -4.9346 105a 0.4239 16.34
97a -4.9346 107a 0.6829 10.59
97a -4.9346 109a 0.8519 7.82
97a -4.9346 110a 0.8847 1.99
97a -4.9346 111a 0.9397 1.01
97a -4.9346 112a 1.0092 2.58
97a -4.9346 114a 1.1793 4.35

37 singlet∆E (eV): 4.97Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9240 102a 0.1306 6.98
98a -4.9240 103a 0.3649 6.31
98a -4.9240 104a 0.3864 14.93
98a -4.9240 105a 0.4239 10.88
98a -4.9240 108a 0.7951 25.64
98a -4.9240 109a 0.8519 3.92
98a -4.9240 111a 0.9397 3.1
98a -4.9240 113a 1.1099 1.93
98a -4.9240 115a 1.2547 16.92
98a -4.9240 122a 1.9232 1.16

38 singlet∆E (eV): 5.00Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 103a 0.3649 3.92
87a -7.0817 104a 0.3864 1.29
87a -7.0817 107a 0.6829 1.1
93a -6.0186 101a -0.0104 5.07
94a -5.9773 101a -0.0104 8.92
95a -5.8668 101a -0.0104 51.44
96a -5.6425 101a -0.0104 17.32

39 singlet∆E (eV): 5.05Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 102a 0.1306 7.39
96a -5.6425 106a 0.6174 2.52
97a -4.9346 108a 0.7951 1.49
97a -4.9346 112a 1.0092 2.15
98a -4.9240 113a 1.1099 1.06
99a -4.9094 108a 0.7951 21.41
99a -4.9094 109a 0.8519 3.42
99a -4.9094 110a 0.8847 1.43
99a -4.9094 111a 0.9397 1.3
99a -4.9094 112a 1.0092 4.97

40 singlet∆E (eV): 5.05Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 106a 0.6174 2.83
97a -4.9346 107a 0.6829 2.41
97a -4.9346 109a 0.8519 1.63
97a -4.9346 111a 0.9397 1.28
97a -4.9346 112a 1.0092 1.61
98a -4.9240 107a 0.6829 1.13
98a -4.9240 113a 1.1099 3.29
99a -4.9094 103a 0.3649 1.05
99a -4.9094 107a 0.6829 4.55
99a -4.9094 109a 0.8519 2.56

41 singlet∆E (eV): 5.07Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 102a 0.1306 28.04
96a -5.6425 104a 0.3864 2.35
97a -4.9346 107a 0.6829 1.77
97a -4.9346 108a 0.7951 1.46
97a -4.9346 113a 1.1099 1.33
98a -4.9240 103a 0.3649 1.39
98a -4.9240 107a 0.6829 4.22
98a -4.9240 112a 1.0092 1.54
98a -4.9240 113a 1.1099 3.65
99a -4.9094 105a 0.4239 2.65

42 singlet∆E (eV): 5.08Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 102a 0.1306 28.23
96a -5.6425 104a 0.3864 1.02
97a -4.9346 107a 0.6829 4.25
97a -4.9346 109a 0.8519 1.47
97a -4.9346 112a 1.0092 1.68
97a -4.9346 113a 1.1099 1.37
98a -4.9240 103a 0.3649 2.61
98a -4.9240 106a 0.6174 3.07
98a -4.9240 107a 0.6829 13.45
98a -4.9240 112a 1.0092 3.66

43 singlet∆E (eV): 5.10Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 102a 0.1306 4.35
97a -4.9346 103a 0.3649 1.27
97a -4.9346 107a 0.6829 17.39
97a -4.9346 108a 0.7951 1.96
97a -4.9346 109a 0.8519 2.76
97a -4.9346 111a 0.9397 3.21
97a -4.9346 112a 1.0092 3.49
98a -4.9240 103a 0.3649 1.5
98a -4.9240 106a 0.6174 4.68
98a -4.9240 107a 0.6829 9.64

44 singlet∆E (eV): 5.11Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 102a 0.1306 5.25
96a -5.6425 106a 0.6174 1.73
97a -4.9346 107a 0.6829 12.09
97a -4.9346 109a 0.8519 10.2
97a -4.9346 111a 0.9397 1.8
98a -4.9240 107a 0.6829 2.84
99a -4.9094 109a 0.8519 11.23
99a -4.9094 111a 0.9397 2.28
99a -4.9094 112a 1.0092 3.64
99a -4.9094 113a 1.1099 2.53

45 singlet∆E (eV): 5.16Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6425 102a 0.1306 1.78
97a -4.9346 111a 0.9397 2.07
97a -4.9346 112a 1.0092 4.33
99a -4.9094 107a 0.6829 4.22
99a -4.9094 108a 0.7951 2.53
99a -4.9094 109a 0.8519 2.32
99a -4.9094 110a 0.8847 1.34
99a -4.9094 111a 0.9397 11.16
99a -4.9094 112a 1.0092 21.03
99a -4.9094 114a 1.1793 1.03

46 singlet∆E (eV): 5.18Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 108a 0.7951 1.75
97a -4.9346 113a 1.1099 1.73
99a -4.9094 104a 0.3864 1
99a -4.9094 108a 0.7951 11.8
99a -4.9094 110a 0.8847 12.95
99a -4.9094 112a 1.0092 2.08
99a -4.9094 113a 1.1099 15.5
99a -4.9094 114a 1.1793 2.5
99a -4.9094 117a 1.4267 1.07
100a -4.5865 112a 1.0092 3.67

47 singlet∆E (eV): 5.19Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 101a -0.0104 5.27
93a -6.0186 102a 0.1306 1.34
94a -5.9773 101a -0.0104 2.8
95a -5.8668 101a -0.0104 2.06
95a -5.8668 102a 0.1306 3.61
96a -5.6425 105a 0.4239 2.92
97a -4.9346 110a 0.8847 4.5
97a -4.9346 111a 0.9397 1.03
97a -4.9346 112a 1.0092 1.73
98a -4.9240 107a 0.6829 1.06

48 singlet∆E (eV): 5.20Osc. strength : 4.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 101a -0.0104 41.12
94a -5.9773 101a -0.0104 21.64
94a -5.9773 102a 0.1306 1.93
95a -5.8668 101a -0.0104 10.73
95a -5.8668 102a 0.1306 5.19
96a -5.6425 105a 0.4239 1.79
99a -4.9094 101a -0.0104 1.35
99a -4.9094 110a 0.8847 1.19
99a -4.9094 111a 0.9397 1
99a -4.9094 112a 1.0092 1.59

49 singlet∆E (eV): 5.22Osc. strength : 5.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 101a -0.0104 4.61
94a -5.9773 102a 0.1306 2.09
94a -5.9773 104a 0.3864 2.18
95a -5.8668 101a -0.0104 1.49
95a -5.8668 102a 0.1306 32.87
96a -5.6425 105a 0.4239 2.48
97a -4.9346 104a 0.3864 1.7
97a -4.9346 108a 0.7951 4.09
97a -4.9346 109a 0.8519 1.05
97a -4.9346 110a 0.8847 11.64

50 singlet∆E (eV): 5.22Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8668 102a 0.1306 7.5
97a -4.9346 103a 0.3649 1.19
97a -4.9346 104a 0.3864 2.81
97a -4.9346 107a 0.6829 4.66
97a -4.9346 108a 0.7951 8.72
97a -4.9346 109a 0.8519 3.74
97a -4.9346 110a 0.8847 26.76
97a -4.9346 111a 0.9397 2.12
97a -4.9346 118a 1.5674 2.21
98a -4.9240 110a 0.8847 1.24

51 singlet∆E (eV): 5.24Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 102a 0.1306 12.37
93a -6.0186 104a 0.3864 1.1
94a -5.9773 102a 0.1306 7.71
94a -5.9773 104a 0.3864 1.5
95a -5.8668 102a 0.1306 3.58
96a -5.6425 103a 0.3649 8.51
96a -5.6425 104a 0.3864 2.78
96a -5.6425 105a 0.4239 2.03
96a -5.6425 107a 0.6829 1.1
97a -4.9346 110a 0.8847 3.03

52 singlet∆E (eV): 5.25Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8668 102a 0.1306 1.16
97a -4.9346 111a 0.9397 1.41
98a -4.9240 104a 0.3864 3.03
98a -4.9240 105a 0.4239 3.01
98a -4.9240 108a 0.7951 8.5
98a -4.9240 109a 0.8519 6.21
98a -4.9240 110a 0.8847 19.68
98a -4.9240 111a 0.9397 33.13
98a -4.9240 112a 1.0092 1.09
98a -4.9240 113a 1.1099 1.92

53 singlet∆E (eV): 5.26Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 102a 0.1306 1.98
94a -5.9773 101a -0.0104 4.66
94a -5.9773 102a 0.1306 17.52
95a -5.8668 102a 0.1306 16.32
95a -5.8668 103a 0.3649 1.38
95a -5.8668 104a 0.3864 6.36
96a -5.6425 103a 0.3649 1.23
96a -5.6425 105a 0.4239 2.53
97a -4.9346 111a 0.9397 3.15
99a -4.9094 109a 0.8519 1.22

54 singlet∆E (eV): 5.27Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9773 102a 0.1306 2.14
97a -4.9346 104a 0.3864 1.24
97a -4.9346 106a 0.6174 16.72
97a -4.9346 107a 0.6829 2.06
97a -4.9346 108a 0.7951 1.97
97a -4.9346 109a 0.8519 3.18
97a -4.9346 111a 0.9397 11.78
97a -4.9346 112a 1.0092 6.75
98a -4.9240 109a 0.8519 1.2
98a -4.9240 110a 0.8847 2.92

55 singlet∆E (eV): 5.27Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 101a -0.0104 9.71
93a -6.0186 102a 0.1306 5.62
94a -5.9773 101a -0.0104 14.56
96a -5.6425 103a 0.3649 4.27
96a -5.6425 105a 0.4239 2.25
97a -4.9346 111a 0.9397 1.08
98a -4.9240 106a 0.6174 3.7
98a -4.9240 110a 0.8847 5.56
99a -4.9094 108a 0.7951 3.76
99a -4.9094 111a 0.9397 1.85

56 singlet∆E (eV): 5.28Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 101a -0.0104 3.41
93a -6.0186 102a 0.1306 1.79
94a -5.9773 101a -0.0104 3.31
94a -5.9773 102a 0.1306 10.31
95a -5.8668 102a 0.1306 1.15
95a -5.8668 103a 0.3649 2.29
95a -5.8668 104a 0.3864 1.86
96a -5.6425 105a 0.4239 2.57
97a -4.9346 106a 0.6174 5.56
97a -4.9346 111a 0.9397 15.97

57 singlet∆E (eV): 5.29Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 101a -0.0104 1.31
94a -5.9773 101a -0.0104 3.6
94a -5.9773 102a 0.1306 5.06
95a -5.8668 104a 0.3864 1.03
96a -5.6425 103a 0.3649 2.05
96a -5.6425 104a 0.3864 1.49
97a -4.9346 106a 0.6174 2.32
97a -4.9346 110a 0.8847 4.02
97a -4.9346 111a 0.9397 1.03
98a -4.9240 105a 0.4239 1.14

58 singlet∆E (eV): 5.29Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 101a -0.0104 19.54
93a -6.0186 102a 0.1306 5.84
94a -5.9773 101a -0.0104 31.23
94a -5.9773 102a 0.1306 3.26
95a -5.8668 102a 0.1306 1.05
96a -5.6425 105a 0.4239 2.34
99a -4.9094 108a 0.7951 2.26
99a -4.9094 109a 0.8519 1.07
99a -4.9094 111a 0.9397 1.12
99a -4.9094 112a 1.0092 2.32

59 singlet∆E (eV): 5.34Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9773 101a -0.0104 1.4
94a -5.9773 102a 0.1306 9.82
96a -5.6425 103a 0.3649 30.43
96a -5.6425 104a 0.3864 14.81
96a -5.6425 105a 0.4239 1.23
96a -5.6425 106a 0.6174 1
97a -4.9346 109a 0.8519 1.43
99a -4.9094 108a 0.7951 1.15
99a -4.9094 109a 0.8519 7.74
99a -4.9094 111a 0.9397 1.36

60 singlet∆E (eV): 5.35Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 102a 0.1306 10.33
96a -5.6425 105a 0.4239 8.03
97a -4.9346 110a 0.8847 1.13
99a -4.9094 108a 0.7951 12.82
99a -4.9094 109a 0.8519 14.6
99a -4.9094 113a 1.1099 1.82
99a -4.9094 114a 1.1793 1.23
99a -4.9094 115a 1.2547 5.68
99a -4.9094 116a 1.3162 3.64
100a -4.5865 115a 1.2547 6.17

61 singlet∆E (eV): 5.36Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.9773 102a 0.1306 2.81
96a -5.6425 103a 0.3649 4.37
97a -4.9346 108a 0.7951 6.3
97a -4.9346 110a 0.8847 1.52
98a -4.9240 107a 0.6829 3.29
98a -4.9240 108a 0.7951 5.28
98a -4.9240 109a 0.8519 20.84
98a -4.9240 111a 0.9397 3.81
98a -4.9240 112a 1.0092 4.01
98a -4.9240 113a 1.1099 7.58

62 singlet∆E (eV): 5.36Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 102a 0.1306 6.64
93a -6.0186 102a 0.1306 4.87
93a -6.0186 104a 0.3864 1.04
94a -5.9773 102a 0.1306 2.17
94a -5.9773 105a 0.4239 3.34
96a -5.6425 103a 0.3649 6.3
96a -5.6425 105a 0.4239 2.97
97a -4.9346 108a 0.7951 4.96
97a -4.9346 109a 0.8519 1.96
98a -4.9240 109a 0.8519 6.04

63 singlet∆E (eV): 5.36Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 108a 0.7951 49.5
97a -4.9346 109a 0.8519 8
97a -4.9346 110a 0.8847 9.07
97a -4.9346 114a 1.1793 1.62
97a -4.9346 115a 1.2547 1.23
98a -4.9240 109a 0.8519 5.37
98a -4.9240 111a 0.9397 1.7
98a -4.9240 112a 1.0092 1.47
98a -4.9240 113a 1.1099 2.01
98a -4.9240 115a 1.2547 1.88

64 singlet∆E (eV): 5.39Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 101a -0.0104 4.46
92a -6.1293 102a 0.1306 36.25
92a -6.1293 103a 0.3649 2.67
92a -6.1293 105a 0.4239 2.22
93a -6.0186 103a 0.3649 1.27
94a -5.9773 102a 0.1306 1.03
94a -5.9773 103a 0.3649 1.19
94a -5.9773 105a 0.4239 6.31
95a -5.8668 104a 0.3864 1.11
96a -5.6425 104a 0.3864 2.03

65 singlet∆E (eV): 5.41Osc. strength : 8.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 101a -0.0104 4.47
92a -6.1293 102a 0.1306 6.06
93a -6.0186 102a 0.1306 1.01
94a -5.9773 102a 0.1306 1.63
96a -5.6425 103a 0.3649 1.06
96a -5.6425 106a 0.6174 1.79
97a -4.9346 114a 1.1793 1.48
99a -4.9094 112a 1.0092 1.33
99a -4.9094 113a 1.1099 10.84
99a -4.9094 114a 1.1793 24.34

66 singlet∆E (eV): 5.43Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 101a -0.0104 3.18
95a -5.8668 104a 0.3864 1.95
95a -5.8668 106a 0.6174 1.24
96a -5.6425 102a 0.1306 1.58
96a -5.6425 103a 0.3649 4.4
96a -5.6425 106a 0.6174 1.77
96a -5.6425 107a 0.6829 4.63
96a -5.6425 110a 0.8847 2.16
97a -4.9346 114a 1.1793 1.44
97a -4.9346 116a 1.3162 1.52

67 singlet∆E (eV): 5.44Osc. strength : 2.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 106a 0.6174 1.52
92a -6.1293 101a -0.0104 22.99
97a -4.9346 109a 0.8519 1.76
97a -4.9346 114a 1.1793 1.42
98a -4.9240 108a 0.7951 8.09
98a -4.9240 109a 0.8519 12.04
98a -4.9240 110a 0.8847 1.26
98a -4.9240 111a 0.9397 11.62
98a -4.9240 112a 1.0092 7.49
98a -4.9240 114a 1.1793 1.86

68 singlet∆E (eV): 5.44Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 101a -0.0104 45.35
92a -6.1293 102a 0.1306 1.95
97a -4.9346 113a 1.1099 2.32
97a -4.9346 114a 1.1793 2.18
98a -4.9240 108a 0.7951 3.81
98a -4.9240 109a 0.8519 8.19
98a -4.9240 111a 0.9397 6.95
98a -4.9240 112a 1.0092 4.22
98a -4.9240 114a 1.1793 2.52
98a -4.9240 115a 1.2547 5.2

69 singlet∆E (eV): 5.45Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 101a -0.0104 11.46
92a -6.1293 102a 0.1306 1.64
97a -4.9346 105a 0.4239 1.69
97a -4.9346 107a 0.6829 1.16
97a -4.9346 109a 0.8519 6.23
97a -4.9346 110a 0.8847 3.73
97a -4.9346 113a 1.1099 17.12
97a -4.9346 114a 1.1793 15.86
97a -4.9346 118a 1.5674 2.52
97a -4.9346 119a 1.6566 3.34

70 singlet∆E (eV): 5.49Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 103a 0.3649 1.3
90a -6.4114 106a 0.6174 10.06
91a -6.4014 106a 0.6174 9.08
91a -6.4014 107a 0.6829 3.88
91a -6.4014 110a 0.8847 4.46
91a -6.4014 111a 0.9397 3.64
91a -6.4014 112a 1.0092 4.31
92a -6.1293 101a -0.0104 2.95
92a -6.1293 102a 0.1306 1.27
92a -6.1293 104a 0.3864 1.24

71 singlet∆E (eV): 5.49Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 102a 0.1306 1.23
94a -5.9773 103a 0.3649 1.15
95a -5.8668 102a 0.1306 3.14
95a -5.8668 103a 0.3649 2.61
96a -5.6425 102a 0.1306 2.2
96a -5.6425 103a 0.3649 11.91
96a -5.6425 104a 0.3864 37.55
96a -5.6425 110a 0.8847 2.13
97a -4.9346 116a 1.3162 1.31
98a -4.9240 114a 1.1793 3

72 singlet∆E (eV): 5.50Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4014 106a 0.6174 3.12
96a -5.6425 106a 0.6174 16.99
96a -5.6425 107a 0.6829 1.42
97a -4.9346 112a 1.0092 1.43
98a -4.9240 112a 1.0092 10.42
98a -4.9240 113a 1.1099 4.39
98a -4.9240 115a 1.2547 4.61
98a -4.9240 116a 1.3162 1.23
99a -4.9094 112a 1.0092 1.53
99a -4.9094 114a 1.1793 1.15

73 singlet∆E (eV): 5.51Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.8668 103a 0.3649 2.13
97a -4.9346 114a 1.1793 1.74
97a -4.9346 115a 1.2547 2.84
98a -4.9240 109a 0.8519 2.1
98a -4.9240 111a 0.9397 2.36
98a -4.9240 112a 1.0092 12.96
98a -4.9240 113a 1.1099 10.12
98a -4.9240 114a 1.1793 1.05
98a -4.9240 115a 1.2547 12.75
98a -4.9240 122a 1.9232 2.16

74 singlet∆E (eV): 5.51Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 103a 0.3649 1.19
90a -6.4114 106a 0.6174 3.29
90a -6.4114 111a 0.9397 2.99
90a -6.4114 112a 1.0092 1.43
91a -6.4014 106a 0.6174 5.77
94a -5.9773 103a 0.3649 1.24
94a -5.9773 106a 0.6174 1.17
95a -5.8668 103a 0.3649 4.09
96a -5.6425 104a 0.3864 1.26
96a -5.6425 106a 0.6174 12.29

75 singlet∆E (eV): 5.51Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 103a 0.3649 3.07
90a -6.4114 104a 0.3864 1.2
90a -6.4114 106a 0.6174 9.03
90a -6.4114 111a 0.9397 5.45
90a -6.4114 112a 1.0092 2.6
91a -6.4014 106a 0.6174 7.32
92a -6.1293 102a 0.1306 1.81
93a -6.0186 102a 0.1306 4.37
93a -6.0186 103a 0.3649 2.16
94a -5.9773 103a 0.3649 1.28

76 singlet∆E (eV): 5.53Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 106a 0.6174 1.47
91a -6.4014 102a 0.1306 1.3
91a -6.4014 106a 0.6174 1.36
93a -6.0186 102a 0.1306 6.72
94a -5.9773 104a 0.3864 1.03
95a -5.8668 102a 0.1306 4.85
95a -5.8668 103a 0.3649 4.5
95a -5.8668 104a 0.3864 8.97
96a -5.6425 103a 0.3649 1.48
96a -5.6425 104a 0.3864 1.51

77 singlet∆E (eV): 5.53Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4014 102a 0.1306 1.11
91a -6.4014 106a 0.6174 4.34
95a -5.8668 104a 0.3864 5.96
96a -5.6425 106a 0.6174 3.35
97a -4.9346 109a 0.8519 1.07
97a -4.9346 116a 1.3162 7.74
98a -4.9240 107a 0.6829 2.17
98a -4.9240 112a 1.0092 2.52
98a -4.9240 114a 1.1793 13.71
98a -4.9240 116a 1.3162 3.65

78 singlet∆E (eV): 5.54Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 111a 0.9397 1.15
91a -6.4014 106a 0.6174 4.17
94a -5.9773 103a 0.3649 2.02
95a -5.8668 104a 0.3864 4.55
96a -5.6425 104a 0.3864 3.62
96a -5.6425 106a 0.6174 1.56
96a -5.6425 107a 0.6829 1.34
97a -4.9346 107a 0.6829 1.8
97a -4.9346 109a 0.8519 1.9
97a -4.9346 113a 1.1099 1.46

79 singlet∆E (eV): 5.54Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4014 102a 0.1306 1.22
93a -6.0186 102a 0.1306 13.22
93a -6.0186 103a 0.3649 2.8
94a -5.9773 102a 0.1306 4.2
94a -5.9773 103a 0.3649 4.61
95a -5.8668 104a 0.3864 17.43
96a -5.6425 103a 0.3649 1.43
96a -5.6425 105a 0.4239 14.02
97a -4.9346 109a 0.8519 1.84
97a -4.9346 116a 1.3162 11.48

80 singlet∆E (eV): 5.56Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 108a 0.7951 3.15
97a -4.9346 110a 0.8847 1.06
97a -4.9346 111a 0.9397 1.98
97a -4.9346 112a 1.0092 9.81
97a -4.9346 113a 1.1099 37.36
97a -4.9346 114a 1.1793 19.81
97a -4.9346 117a 1.4267 2.79
98a -4.9240 114a 1.1793 2.35
99a -4.9094 112a 1.0092 1.48
99a -4.9094 113a 1.1099 2

81 singlet∆E (eV): 5.57Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 102a 0.1306 8.03
94a -5.9773 102a 0.1306 1.86
94a -5.9773 103a 0.3649 1.4
94a -5.9773 104a 0.3864 3.29
94a -5.9773 106a 0.6174 1.13
95a -5.8668 103a 0.3649 29.72
95a -5.8668 104a 0.3864 1
96a -5.6425 102a 0.1306 1.12
96a -5.6425 103a 0.3649 3.03
96a -5.6425 104a 0.3864 8.86

82 singlet∆E (eV): 5.57Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 102a 0.1306 1.24
93a -6.0186 103a 0.3649 1.56
93a -6.0186 104a 0.3864 1.43
94a -5.9773 106a 0.6174 1.83
95a -5.8668 103a 0.3649 6.59
95a -5.8668 104a 0.3864 1.54
97a -4.9346 112a 1.0092 2.02
97a -4.9346 114a 1.1793 6.23
97a -4.9346 116a 1.3162 6.38
98a -4.9240 113a 1.1099 1.41

83 singlet∆E (eV): 5.60Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 101a -0.0104 1.05
92a -6.1293 103a 0.3649 1.6
92a -6.1293 106a 0.6174 2.21
93a -6.0186 103a 0.3649 29.32
93a -6.0186 104a 0.3864 5.34
94a -5.9773 103a 0.3649 8.56
94a -5.9773 106a 0.6174 1.81
94a -5.9773 107a 0.6829 1.44
95a -5.8668 103a 0.3649 6.23
95a -5.8668 105a 0.4239 1.84

84 singlet∆E (eV): 5.61Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 101a -0.0104 1.15
88a -6.8014 101a -0.0104 1.17
90a -6.4114 102a 0.1306 2.67
90a -6.4114 105a 0.4239 1.29
91a -6.4014 101a -0.0104 1.06
94a -5.9773 102a 0.1306 2.18
94a -5.9773 103a 0.3649 4.72
94a -5.9773 104a 0.3864 4.98
94a -5.9773 105a 0.4239 1.77
94a -5.9773 106a 0.6174 6.8

85 singlet∆E (eV): 5.63Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9346 112a 1.0092 2.76
97a -4.9346 113a 1.1099 1.5
97a -4.9346 115a 1.2547 43.87
97a -4.9346 117a 1.4267 21.61
97a -4.9346 119a 1.6566 5.03
97a -4.9346 122a 1.9232 2.35
98a -4.9240 115a 1.2547 1.3
98a -4.9240 117a 1.4267 1.54
99a -4.9094 115a 1.2547 5.46
99a -4.9094 117a 1.4267 1.73

86 singlet∆E (eV): 5.64Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 101a -0.0104 1.09
93a -6.0186 103a 0.3649 6.63
93a -6.0186 104a 0.3864 1.69
94a -5.9773 103a 0.3649 10.17
94a -5.9773 104a 0.3864 3.82
94a -5.9773 105a 0.4239 1.1
94a -5.9773 106a 0.6174 1.57
95a -5.8668 106a 0.6174 2.74
96a -5.6425 107a 0.6829 1.47
97a -4.9346 114a 1.1793 1.12

87 singlet∆E (eV): 5.64Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 101a -0.0104 3
91a -6.4014 101a -0.0104 1.08
91a -6.4014 102a 0.1306 1.15
93a -6.0186 103a 0.3649 9.81
93a -6.0186 104a 0.3864 3.76
93a -6.0186 105a 0.4239 1.41
94a -5.9773 103a 0.3649 13.37
94a -5.9773 104a 0.3864 5.05
94a -5.9773 105a 0.4239 1.14
94a -5.9773 106a 0.6174 2.61

88 singlet∆E (eV): 5.66Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4014 102a 0.1306 3.16
91a -6.4014 104a 0.3864 1.02
93a -6.0186 103a 0.3649 1.48
93a -6.0186 104a 0.3864 1.57
94a -5.9773 104a 0.3864 1.6
95a -5.8668 102a 0.1306 1.24
95a -5.8668 105a 0.4239 51.04
95a -5.8668 109a 0.8519 1.06
96a -5.6425 108a 0.7951 1.53
96a -5.6425 110a 0.8847 3.06

89 singlet∆E (eV): 5.67Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4014 102a 0.1306 3.25
92a -6.1293 105a 0.4239 1.14
93a -6.0186 103a 0.3649 1.29
96a -5.6425 107a 0.6829 12.87
97a -4.9346 113a 1.1099 1.93
97a -4.9346 114a 1.1793 3.52
97a -4.9346 116a 1.3162 1.16
97a -4.9346 117a 1.4267 3.29
98a -4.9240 116a 1.3162 1.67
99a -4.9094 113a 1.1099 3

90 singlet∆E (eV): 5.68Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 101a -0.0104 4.69
90a -6.4114 102a 0.1306 5.68
90a -6.4114 105a 0.4239 3.05
91a -6.4014 101a -0.0104 1.51
91a -6.4014 102a 0.1306 5.05
92a -6.1293 103a 0.3649 2.3
92a -6.1293 104a 0.3864 1.56
92a -6.1293 106a 0.6174 3.37
93a -6.0186 103a 0.3649 2.43
93a -6.0186 104a 0.3864 2.53

91 singlet∆E (eV): 5.69Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 102a 0.1306 3.08
92a -6.1293 106a 0.6174 2.9
93a -6.0186 103a 0.3649 1.39
93a -6.0186 104a 0.3864 2.53
93a -6.0186 105a 0.4239 1.7
93a -6.0186 106a 0.6174 1.98
93a -6.0186 112a 1.0092 1.29
94a -5.9773 104a 0.3864 4.73
94a -5.9773 105a 0.4239 2.63
94a -5.9773 107a 0.6829 1.08

92 singlet∆E (eV): 5.70Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 101a -0.0104 1.16
90a -6.4114 102a 0.1306 3.15
90a -6.4114 105a 0.4239 1.46
91a -6.4014 101a -0.0104 3.27
91a -6.4014 102a 0.1306 4.47
92a -6.1293 105a 0.4239 1.65
93a -6.0186 105a 0.4239 1.27
94a -5.9773 105a 0.4239 1.87
96a -5.6425 107a 0.6829 10.74
97a -4.9346 116a 1.3162 3.16

93 singlet∆E (eV): 5.72Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 101a -0.0104 2.25
90a -6.4114 102a 0.1306 9.04
91a -6.4014 101a -0.0104 7.84
91a -6.4014 102a 0.1306 4.04
91a -6.4014 104a 0.3864 1.49
91a -6.4014 105a 0.4239 1.81
92a -6.1293 102a 0.1306 1.43
92a -6.1293 103a 0.3649 2.36
92a -6.1293 104a 0.3864 1.3
93a -6.0186 105a 0.4239 2.26

94 singlet∆E (eV): 5.72Osc. strength : 9.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 1.09
90a -6.4114 101a -0.0104 68.78
90a -6.4114 106a 0.6174 1.24
90a -6.4114 112a 1.0092 1.58
94a -5.9773 103a 0.3649 4.33
94a -5.9773 104a 0.3864 1.53
94a -5.9773 106a 0.6174 1
95a -5.8668 106a 0.6174 1.42
96a -5.6425 107a 0.6829 2.41

95 singlet∆E (eV): 5.74Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 1.81
90a -6.4114 102a 0.1306 1.5
91a -6.4014 101a -0.0104 14.3
94a -5.9773 106a 0.6174 1.35
95a -5.8668 106a 0.6174 4.02
96a -5.6425 109a 0.8519 1.14
96a -5.6425 112a 1.0092 2.22
97a -4.9346 117a 1.4267 1.2
98a -4.9240 113a 1.1099 5.24
98a -4.9240 114a 1.1793 3.13

96 singlet∆E (eV): 5.74Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 1.08
89a -6.6486 101a -0.0104 1.01
91a -6.4014 101a -0.0104 36.78
93a -6.0186 105a 0.4239 5.6
93a -6.0186 106a 0.6174 1.48
94a -5.9773 103a 0.3649 3.7
94a -5.9773 104a 0.3864 2.23
95a -5.8668 103a 0.3649 1.32
95a -5.8668 104a 0.3864 2.36
95a -5.8668 106a 0.6174 11.19

97 singlet∆E (eV): 5.75Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 102a 0.1306 3.57
91a -6.4014 101a -0.0104 4.62
91a -6.4014 102a 0.1306 14.93
91a -6.4014 104a 0.3864 2.86
91a -6.4014 105a 0.4239 2.06
92a -6.1293 102a 0.1306 1.98
92a -6.1293 104a 0.3864 1.01
92a -6.1293 105a 0.4239 2.65
93a -6.0186 104a 0.3864 2.17
94a -5.9773 102a 0.1306 1.46

98 singlet∆E (eV): 5.76Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4014 101a -0.0104 4.31
93a -6.0186 105a 0.4239 22.42
94a -5.9773 105a 0.4239 12.28
95a -5.8668 105a 0.4239 1.15
95a -5.8668 106a 0.6174 3.57
95a -5.8668 108a 0.7951 2.57
96a -5.6425 109a 0.8519 1.4
96a -5.6425 110a 0.8847 2.95
96a -5.6425 111a 0.9397 3.47
96a -5.6425 112a 1.0092 1.33

99 singlet∆E (eV): 5.76Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 101a -0.0104 2.12
90a -6.4114 102a 0.1306 6.72
90a -6.4114 105a 0.4239 3.15
91a -6.4014 101a -0.0104 4.07
91a -6.4014 102a 0.1306 11.39
91a -6.4014 104a 0.3864 1.58
91a -6.4014 106a 0.6174 1.01
92a -6.1293 102a 0.1306 1.12
92a -6.1293 103a 0.3649 1.6
92a -6.1293 105a 0.4239 4.97

100 singlet∆E (eV): 5.77Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 102a 0.1306 1.14
92a -6.1293 103a 0.3649 2.18
93a -6.0186 103a 0.3649 2.78
93a -6.0186 104a 0.3864 13.47
93a -6.0186 105a 0.4239 2.18
93a -6.0186 106a 0.6174 3.49
94a -5.9773 103a 0.3649 3.49
94a -5.9773 104a 0.3864 8.24
94a -5.9773 105a 0.4239 1.37
95a -5.8668 103a 0.3649 1.03

101 singlet∆E (eV): 5.78Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 103a 0.3649 1.15
90a -6.4114 106a 0.6174 1.18
92a -6.1293 103a 0.3649 6.37
92a -6.1293 104a 0.3864 2.06
93a -6.0186 102a 0.1306 1.48
93a -6.0186 104a 0.3864 2.8
93a -6.0186 105a 0.4239 2.56
93a -6.0186 106a 0.6174 2.59
93a -6.0186 107a 0.6829 1.12
94a -5.9773 102a 0.1306 1.22

102 singlet∆E (eV): 5.79Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 102a 0.1306 1.86
92a -6.1293 103a 0.3649 4.94
92a -6.1293 104a 0.3864 1.28
93a -6.0186 105a 0.4239 8.86
93a -6.0186 106a 0.6174 7.25
96a -5.6425 108a 0.7951 2.03
96a -5.6425 110a 0.8847 2.37
96a -5.6425 111a 0.9397 1.78
96a -5.6425 112a 1.0092 1.83
97a -4.9346 114a 1.1793 1.63

103 singlet∆E (eV): 5.80Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 1.18
92a -6.1293 103a 0.3649 8.53
92a -6.1293 104a 0.3864 2.52
92a -6.1293 105a 0.4239 1.55
93a -6.0186 104a 0.3864 1.72
93a -6.0186 106a 0.6174 1.2
93a -6.0186 108a 0.7951 1.05
94a -5.9773 102a 0.1306 2.49
94a -5.9773 103a 0.3649 13.64
94a -5.9773 104a 0.3864 23.15

104 singlet∆E (eV): 5.80Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 5.23
89a -6.6486 101a -0.0104 4.7
90a -6.4114 101a -0.0104 1.38
90a -6.4114 102a 0.1306 3.25
92a -6.1293 103a 0.3649 2.06
93a -6.0186 102a 0.1306 1.15
93a -6.0186 103a 0.3649 3.67
93a -6.0186 104a 0.3864 12.75
93a -6.0186 106a 0.6174 1.91
93a -6.0186 110a 0.8847 1.11

105 singlet∆E (eV): 5.81Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 7.9
88a -6.8014 112a 1.0092 1.47
89a -6.6486 101a -0.0104 7.67
91a -6.4014 102a 0.1306 1.01
93a -6.0186 104a 0.3864 2.68
93a -6.0186 105a 0.4239 1.39
94a -5.9773 107a 0.6829 5.65
94a -5.9773 110a 0.8847 1.39
94a -5.9773 112a 1.0092 1.1
95a -5.8668 110a 0.8847 1.44

106 singlet∆E (eV): 5.82Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 106a 0.6174 5.23
94a -5.9773 105a 0.4239 2.78
94a -5.9773 107a 0.6829 6.08
95a -5.8668 107a 0.6829 2.96
96a -5.6425 109a 0.8519 8.13
96a -5.6425 111a 0.9397 1.99
96a -5.6425 112a 1.0092 2.4
97a -4.9346 114a 1.1793 1.93
97a -4.9346 115a 1.2547 5.03
97a -4.9346 116a 1.3162 5.63

107 singlet∆E (eV): 5.83Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 5.75
89a -6.6486 101a -0.0104 4.77
90a -6.4114 102a 0.1306 5.68
91a -6.4014 101a -0.0104 3.66
92a -6.1293 102a 0.1306 1.43
92a -6.1293 103a 0.3649 3.6
92a -6.1293 104a 0.3864 1.38
92a -6.1293 106a 0.6174 1.14
93a -6.0186 106a 0.6174 4.84
94a -5.9773 105a 0.4239 7.89

108 singlet∆E (eV): 5.85Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 102a 0.1306 4.6
92a -6.1293 102a 0.1306 2.49
93a -6.0186 104a 0.3864 2.33
93a -6.0186 105a 0.4239 7.55
93a -6.0186 107a 0.6829 5.43
94a -5.9773 105a 0.4239 2.14
94a -5.9773 107a 0.6829 4.02
96a -5.6425 108a 0.7951 3.87
96a -5.6425 109a 0.8519 1.8
96a -5.6425 110a 0.8847 1.45

109 singlet∆E (eV): 5.85Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 3.16
89a -6.6486 101a -0.0104 3.7
90a -6.4114 102a 0.1306 5.99
90a -6.4114 105a 0.4239 1.05
92a -6.1293 102a 0.1306 1.83
92a -6.1293 103a 0.3649 7.75
92a -6.1293 104a 0.3864 4.16
92a -6.1293 105a 0.4239 1.55
92a -6.1293 106a 0.6174 1.95
93a -6.0186 103a 0.3649 2.21

110 singlet∆E (eV): 5.86Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 1.78
89a -6.6486 101a -0.0104 1.94
91a -6.4014 101a -0.0104 1.39
92a -6.1293 103a 0.3649 1.75
92a -6.1293 105a 0.4239 2.94
93a -6.0186 103a 0.3649 1.79
93a -6.0186 104a 0.3864 1.72
93a -6.0186 105a 0.4239 3.25
94a -5.9773 105a 0.4239 1.2
94a -5.9773 106a 0.6174 2.41

111 singlet∆E (eV): 5.87Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 7.21
89a -6.6486 101a -0.0104 4.56
90a -6.4114 102a 0.1306 1.06
91a -6.4014 101a -0.0104 4.02
91a -6.4014 113a 1.1099 2.04
92a -6.1293 103a 0.3649 1.27
94a -5.9773 105a 0.4239 1.28
94a -5.9773 106a 0.6174 1.23
94a -5.9773 107a 0.6829 1.48
95a -5.8668 107a 0.6829 6.54

112 singlet∆E (eV): 5.87Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 102a 0.1306 1.07
91a -6.4014 102a 0.1306 1.08
93a -6.0186 105a 0.4239 1.77
93a -6.0186 107a 0.6829 1
94a -5.9773 106a 0.6174 2
94a -5.9773 107a 0.6829 2.59
95a -5.8668 112a 1.0092 1.03
96a -5.6425 108a 0.7951 1.14
96a -5.6425 111a 0.9397 1.4
97a -4.9346 117a 1.4267 2.23

113 singlet∆E (eV): 5.87Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 1.07
92a -6.1293 103a 0.3649 2.07
92a -6.1293 105a 0.4239 1.24
93a -6.0186 104a 0.3864 2.83
93a -6.0186 105a 0.4239 2.18
94a -5.9773 107a 0.6829 1.81
95a -5.8668 107a 0.6829 1.11
95a -5.8668 110a 0.8847 1.04
97a -4.9346 117a 1.4267 2.87
97a -4.9346 118a 1.5674 5.9

114 singlet∆E (eV): 5.88Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 101a -0.0104 2.65
91a -6.4014 112a 1.0092 1.18
93a -6.0186 104a 0.3864 1.64
93a -6.0186 105a 0.4239 1.28
93a -6.0186 107a 0.6829 3.13
93a -6.0186 110a 0.8847 1.28
94a -5.9773 103a 0.3649 1.15
94a -5.9773 106a 0.6174 2.27
95a -5.8668 108a 0.7951 2.73
95a -5.8668 112a 1.0092 1.67

115 singlet∆E (eV): 5.89Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 101a -0.0104 8.12
89a -6.6486 106a 0.6174 2.07
92a -6.1293 104a 0.3864 3.82
92a -6.1293 105a 0.4239 2.38
92a -6.1293 106a 0.6174 2.92
93a -6.0186 105a 0.4239 1.43
93a -6.0186 112a 1.0092 1.33
94a -5.9773 107a 0.6829 1.23
94a -5.9773 109a 0.8519 1.21
95a -5.8668 106a 0.6174 1.47

116 singlet∆E (eV): 5.90Osc. strength : 9.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 112a 1.0092 1.76
89a -6.6486 101a -0.0104 4.41
89a -6.6486 106a 0.6174 2.07
90a -6.4114 113a 1.1099 1.31
91a -6.4014 103a 0.3649 1.48
91a -6.4014 110a 0.8847 1.11
91a -6.4014 112a 1.0092 3
91a -6.4014 113a 1.1099 1.99
92a -6.1293 105a 0.4239 2.6
92a -6.1293 113a 1.1099 1.82

117 singlet∆E (eV): 5.91Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 106a 0.6174 1.53
89a -6.6486 112a 1.0092 1.08
91a -6.4014 113a 1.1099 1.98
92a -6.1293 103a 0.3649 1.86
92a -6.1293 104a 0.3864 3.35
92a -6.1293 105a 0.4239 1.72
92a -6.1293 106a 0.6174 1.87
92a -6.1293 107a 0.6829 3.07
93a -6.0186 105a 0.4239 2.67
93a -6.0186 106a 0.6174 3.14

118 singlet∆E (eV): 5.91Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 101a -0.0104 2.16
90a -6.4114 112a 1.0092 1.52
90a -6.4114 113a 1.1099 1.39
91a -6.4014 112a 1.0092 1.32
92a -6.1293 105a 0.4239 2.28
93a -6.0186 106a 0.6174 6.84
94a -5.9773 106a 0.6174 10.01
94a -5.9773 107a 0.6829 1.67
94a -5.9773 111a 0.9397 3.14
94a -5.9773 112a 1.0092 1.29

119 singlet∆E (eV): 5.92Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 101a -0.0104 4.01
90a -6.4114 101a -0.0104 1.99
90a -6.4114 111a 0.9397 3.66
90a -6.4114 112a 1.0092 9.36
90a -6.4114 113a 1.1099 3.3
90a -6.4114 116a 1.3162 1.95
91a -6.4014 102a 0.1306 3.39
91a -6.4014 111a 0.9397 2.09
91a -6.4014 112a 1.0092 4.25
92a -6.1293 102a 0.1306 1.08

120 singlet∆E (eV): 5.93Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 101a -0.0104 7.74
90a -6.4114 111a 0.9397 1.07
90a -6.4114 112a 1.0092 1.59
92a -6.1293 103a 0.3649 1.9
92a -6.1293 105a 0.4239 12.46
93a -6.0186 104a 0.3864 1.66
93a -6.0186 106a 0.6174 3.01
93a -6.0186 107a 0.6829 1.51
94a -5.9773 106a 0.6174 6.81
94a -5.9773 107a 0.6829 1.79

121 singlet∆E (eV): 5.94Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 6.18
89a -6.6486 101a -0.0104 12.23
89a -6.6486 102a 0.1306 3.92
90a -6.4114 112a 1.0092 1.43
91a -6.4014 113a 1.1099 2.38
92a -6.1293 102a 0.1306 2.04
92a -6.1293 103a 0.3649 3.95
92a -6.1293 105a 0.4239 3.21
92a -6.1293 106a 0.6174 1.68
93a -6.0186 104a 0.3864 1.76

122 singlet∆E (eV): 5.95Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 1.58
89a -6.6486 101a -0.0104 3.35
91a -6.4014 102a 0.1306 3.36
92a -6.1293 102a 0.1306 4.05
92a -6.1293 103a 0.3649 7.8
92a -6.1293 104a 0.3864 8.27
92a -6.1293 105a 0.4239 10.86
92a -6.1293 109a 0.8519 1.19
94a -5.9773 106a 0.6174 2.36
95a -5.8668 108a 0.7951 1.15

123 singlet∆E (eV): 5.95Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 3.43
89a -6.6486 101a -0.0104 1.49
89a -6.6486 102a 0.1306 1.6
91a -6.4014 102a 0.1306 1.14
92a -6.1293 102a 0.1306 1.65
92a -6.1293 103a 0.3649 5.81
92a -6.1293 104a 0.3864 20.56
92a -6.1293 105a 0.4239 2.34
92a -6.1293 106a 0.6174 1.71
92a -6.1293 110a 0.8847 3.04

124 singlet∆E (eV): 5.96Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 2.21
89a -6.6486 101a -0.0104 2.06
89a -6.6486 102a 0.1306 1.6
90a -6.4114 112a 1.0092 1.01
92a -6.1293 103a 0.3649 1.2
92a -6.1293 104a 0.3864 4.32
94a -5.9773 107a 0.6829 1.6
97a -4.9346 114a 1.1793 1.55
97a -4.9346 115a 1.2547 11.19
97a -4.9346 116a 1.3162 8.09

125 singlet∆E (eV): 5.97Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 16.15
89a -6.6486 101a -0.0104 11.11
92a -6.1293 104a 0.3864 9.43
92a -6.1293 106a 0.6174 1.44
92a -6.1293 107a 0.6829 1.01
93a -6.0186 105a 0.4239 2.21
93a -6.0186 106a 0.6174 4.4
93a -6.0186 107a 0.6829 3.92
95a -5.8668 107a 0.6829 4.4
95a -5.8668 109a 0.8519 1.13

126 singlet∆E (eV): 5.97Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.0186 104a 0.3864 1.3
93a -6.0186 105a 0.4239 1.73
93a -6.0186 106a 0.6174 3.32
93a -6.0186 107a 0.6829 3.61
94a -5.9773 106a 0.6174 2.78
94a -5.9773 107a 0.6829 9.14
95a -5.8668 107a 0.6829 1.4
95a -5.8668 113a 1.1099 1.14
96a -5.6425 108a 0.7951 2.49
96a -5.6425 109a 0.8519 4.11

127 singlet∆E (eV): 5.98Osc. strength : 8.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 4.64
88a -6.8014 112a 1.0092 1.09
89a -6.6486 101a -0.0104 2.27
89a -6.6486 102a 0.1306 4.75
89a -6.6486 103a 0.3649 2.12
89a -6.6486 106a 0.6174 2.35
89a -6.6486 113a 1.1099 1.39
90a -6.4114 112a 1.0092 1.59
92a -6.1293 105a 0.4239 1.08
93a -6.0186 106a 0.6174 1.4

128 singlet∆E (eV): 5.99Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 1.08
88a -6.8014 102a 0.1306 1.09
89a -6.6486 101a -0.0104 1.02
89a -6.6486 102a 0.1306 30.48
89a -6.6486 104a 0.3864 2
89a -6.6486 106a 0.6174 2.61
89a -6.6486 107a 0.6829 1.27
89a -6.6486 114a 1.1793 1.01
92a -6.1293 107a 0.6829 1.18
93a -6.0186 106a 0.6174 1.76

129 singlet∆E (eV): 6.00Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 102a 0.1306 3.31
92a -6.1293 107a 0.6829 1.01
93a -6.0186 105a 0.4239 1.25
93a -6.0186 107a 0.6829 19.51
93a -6.0186 109a 0.8519 1.45
93a -6.0186 110a 0.8847 1.82
95a -5.8668 108a 0.7951 2.7
95a -5.8668 110a 0.8847 1.16
95a -5.8668 111a 0.9397 1.36
96a -5.6425 109a 0.8519 3.92

130 singlet∆E (eV): 6.00Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 2.82
92a -6.1293 104a 0.3864 1.66
92a -6.1293 107a 0.6829 2.98
93a -6.0186 107a 0.6829 6.39
93a -6.0186 110a 0.8847 1.02
94a -5.9773 107a 0.6829 2.61
94a -5.9773 111a 0.9397 1.11
95a -5.8668 108a 0.7951 1.99
95a -5.8668 110a 0.8847 1.96
95a -5.8668 111a 0.9397 2.48

131 singlet∆E (eV): 6.01Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 2.46
89a -6.6486 102a 0.1306 1.44
93a -6.0186 104a 0.3864 1.12
93a -6.0186 105a 0.4239 1.17
94a -5.9773 107a 0.6829 2.85
95a -5.8668 109a 0.8519 6.2
95a -5.8668 110a 0.8847 1.24
95a -5.8668 111a 0.9397 1.16
96a -5.6425 108a 0.7951 2.22
96a -5.6425 109a 0.8519 3.97

132 singlet∆E (eV): 6.02Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 101a -0.0104 3.29
89a -6.6486 102a 0.1306 1.59
89a -6.6486 106a 0.6174 2
89a -6.6486 112a 1.0092 2.26
89a -6.6486 113a 1.1099 1.36
91a -6.4014 103a 0.3649 1.76
92a -6.1293 107a 0.6829 2.84
93a -6.0186 106a 0.6174 4.18
94a -5.9773 107a 0.6829 4.61
95a -5.8668 107a 0.6829 1.23

133 singlet∆E (eV): 6.04Osc. strength : 8.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 1.31
89a -6.6486 102a 0.1306 5.12
89a -6.6486 103a 0.3649 2.3
91a -6.4014 103a 0.3649 2.58
91a -6.4014 107a 0.6829 1.01
92a -6.1293 107a 0.6829 6.84
93a -6.0186 107a 0.6829 1.23
93a -6.0186 110a 0.8847 1.63
93a -6.0186 112a 1.0092 1.21
94a -5.9773 104a 0.3864 1.17

134 singlet∆E (eV): 6.05Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 102a 0.1306 6.93
89a -6.6486 103a 0.3649 1.93
92a -6.1293 103a 0.3649 1.31
92a -6.1293 104a 0.3864 2.22
92a -6.1293 107a 0.6829 2.45
93a -6.0186 109a 0.8519 1.01
94a -5.9773 107a 0.6829 2.76
95a -5.8668 107a 0.6829 4.48
95a -5.8668 108a 0.7951 2.77
95a -5.8668 109a 0.8519 4.34

135 singlet∆E (eV): 6.07Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 112a 1.0092 1.1
89a -6.6486 113a 1.1099 1.12
90a -6.4114 103a 0.3649 5.98
90a -6.4114 112a 1.0092 1.15
91a -6.4014 102a 0.1306 1.77
91a -6.4014 103a 0.3649 1.26
91a -6.4014 104a 0.3864 1.66
92a -6.1293 107a 0.6829 4.74
92a -6.1293 109a 0.8519 1.08
92a -6.1293 112a 1.0092 1.2

136 singlet∆E (eV): 6.07Osc. strength : 5.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 103a 0.3649 1.31
90a -6.4114 106a 0.6174 1.04
90a -6.4114 107a 0.6829 1.41
91a -6.4014 102a 0.1306 1.3
91a -6.4014 103a 0.3649 4.02
92a -6.1293 103a 0.3649 1.16
92a -6.1293 107a 0.6829 7.45
92a -6.1293 111a 0.9397 3.36
92a -6.1293 112a 1.0092 2.06
92a -6.1293 113a 1.1099 1.18

137 singlet∆E (eV): 6.08Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 1.05
89a -6.6486 102a 0.1306 1.82
89a -6.6486 103a 0.3649 1.4
91a -6.4014 107a 0.6829 1.13
92a -6.1293 104a 0.3864 1.18
92a -6.1293 107a 0.6829 14.04
93a -6.0186 109a 0.8519 1.05
94a -5.9773 109a 0.8519 1.94
94a -5.9773 111a 0.9397 2.1
94a -5.9773 112a 1.0092 1.48

138 singlet∆E (eV): 6.09Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 1.96
90a -6.4114 103a 0.3649 3.16
91a -6.4014 102a 0.1306 1.65
91a -6.4014 104a 0.3864 2.15
91a -6.4014 105a 0.4239 1.46
92a -6.1293 111a 0.9397 1.27
93a -6.0186 109a 0.8519 1.5
95a -5.8668 108a 0.7951 7.58
95a -5.8668 109a 0.8519 2.11
95a -5.8668 110a 0.8847 5.4

139 singlet∆E (eV): 6.09Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 103a 0.3649 2.16
91a -6.4014 105a 0.4239 1.65
91a -6.4014 107a 0.6829 1.44
92a -6.1293 104a 0.3864 2.01
92a -6.1293 107a 0.6829 11.17
93a -6.0186 107a 0.6829 2.38
94a -5.9773 112a 1.0092 4.2
95a -5.8668 108a 0.7951 2.68
95a -5.8668 111a 0.9397 8.9
96a -5.6425 113a 1.1099 2.87

140 singlet∆E (eV): 6.10Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 2.8
89a -6.6486 107a 0.6829 1.22
89a -6.6486 112a 1.0092 1.35
89a -6.6486 113a 1.1099 1.06
90a -6.4114 103a 0.3649 3.06
90a -6.4114 106a 0.6174 1.66
91a -6.4014 103a 0.3649 3.05
91a -6.4014 104a 0.3864 2.28
91a -6.4014 106a 0.6174 1.25
92a -6.1293 106a 0.6174 1.21

141 singlet∆E (eV): 6.11Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 102a 0.1306 1.73
91a -6.4014 103a 0.3649 1.45
94a -5.9773 108a 0.7951 1.31
95a -5.8668 109a 0.8519 1.55
96a -5.6425 114a 1.1793 2
98a -4.9240 115a 1.2547 9.28
98a -4.9240 118a 1.5674 5.16
98a -4.9240 119a 1.6566 4.29
98a -4.9240 120a 1.7249 3.25
98a -4.9240 121a 1.8485 3.44

142 singlet∆E (eV): 6.12Osc. strength : 6.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4014 103a 0.3649 1.83
91a -6.4014 104a 0.3864 3.17
92a -6.1293 107a 0.6829 1.29
93a -6.0186 105a 0.4239 1.11
93a -6.0186 107a 0.6829 1.43
93a -6.0186 108a 0.7951 1.44
93a -6.0186 111a 0.9397 3.23
94a -5.9773 107a 0.6829 2.59
94a -5.9773 111a 0.9397 1.42
94a -5.9773 113a 1.1099 1.87

143 singlet∆E (eV): 6.13Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 2.06
89a -6.6486 106a 0.6174 3.42
90a -6.4114 104a 0.3864 1.48
90a -6.4114 105a 0.4239 1.02
92a -6.1293 106a 0.6174 1.88
93a -6.0186 109a 0.8519 1.12
93a -6.0186 110a 0.8847 1.79
93a -6.0186 111a 0.9397 2.7
94a -5.9773 108a 0.7951 11.24
95a -5.8668 105a 0.4239 2.2

144 singlet∆E (eV): 6.15Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 1.55
90a -6.4114 103a 0.3649 7.23
90a -6.4114 104a 0.3864 1.41
90a -6.4114 105a 0.4239 1.9
91a -6.4014 103a 0.3649 1.46
92a -6.1293 106a 0.6174 1.86
93a -6.0186 108a 0.7951 1.91
94a -5.9773 108a 0.7951 1.41
94a -5.9773 111a 0.9397 1.61
95a -5.8668 110a 0.8847 1.03

145 singlet∆E (eV): 6.15Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 101a -0.0104 1.12
88a -6.8014 102a 0.1306 1.46
88a -6.8014 103a 0.3649 1.29
89a -6.6486 106a 0.6174 1.03
90a -6.4114 102a 0.1306 1.6
90a -6.4114 103a 0.3649 7.02
90a -6.4114 104a 0.3864 6.18
90a -6.4114 105a 0.4239 6.53
91a -6.4014 103a 0.3649 7.96
91a -6.4014 104a 0.3864 6.07

146 singlet∆E (eV): 6.16Osc. strength : 9.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 106a 0.6174 1.23
91a -6.4014 103a 0.3649 4.72
91a -6.4014 104a 0.3864 2.02
91a -6.4014 106a 0.6174 1.02
93a -6.0186 107a 0.6829 1.51
93a -6.0186 110a 0.8847 1.26
93a -6.0186 111a 0.9397 15.6
93a -6.0186 112a 1.0092 6.5
94a -5.9773 108a 0.7951 4.95
95a -5.8668 109a 0.8519 2.15

147 singlet∆E (eV): 6.17Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 103a 0.3649 8.22
90a -6.4114 105a 0.4239 3.18
90a -6.4114 106a 0.6174 1.22
91a -6.4014 102a 0.1306 1.96
91a -6.4014 103a 0.3649 8.61
91a -6.4014 104a 0.3864 9.37
92a -6.1293 106a 0.6174 1.96
93a -6.0186 108a 0.7951 4.86
93a -6.0186 111a 0.9397 1.61
94a -5.9773 110a 0.8847 1.19

148 singlet∆E (eV): 6.17Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 22.64
88a -6.8014 103a 0.3649 1.05
88a -6.8014 105a 0.4239 1.06
89a -6.6486 102a 0.1306 2.51
89a -6.6486 105a 0.4239 1.3
90a -6.4114 102a 0.1306 8.31
90a -6.4114 103a 0.3649 2.16
90a -6.4114 104a 0.3864 1.61
90a -6.4114 105a 0.4239 5.48
90a -6.4114 109a 0.8519 1.08

149 singlet∆E (eV): 6.18Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 103a 0.3649 1.12
89a -6.6486 103a 0.3649 2.31
90a -6.4114 103a 0.3649 2.36
91a -6.4014 103a 0.3649 2.63
91a -6.4014 104a 0.3864 2.74
93a -6.0186 107a 0.6829 1.86
93a -6.0186 108a 0.7951 5.31
93a -6.0186 109a 0.8519 10.29
93a -6.0186 111a 0.9397 4.15
93a -6.0186 112a 1.0092 7.64

150 singlet∆E (eV): 6.19Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 6.97
88a -6.8014 103a 0.3649 1.19
89a -6.6486 103a 0.3649 1.78
89a -6.6486 105a 0.4239 1.64
90a -6.4114 102a 0.1306 2.97
90a -6.4114 105a 0.4239 5.15
91a -6.4014 105a 0.4239 4.87
93a -6.0186 112a 1.0092 2.07
94a -5.9773 108a 0.7951 8.19
94a -5.9773 110a 0.8847 1.5

151 singlet∆E (eV): 6.20Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 1.84
90a -6.4114 102a 0.1306 2.88
90a -6.4114 103a 0.3649 1.56
90a -6.4114 105a 0.4239 5.65
91a -6.4014 105a 0.4239 2.67
92a -6.1293 107a 0.6829 2.09
92a -6.1293 108a 0.7951 1.09
92a -6.1293 109a 0.8519 1.1
93a -6.0186 108a 0.7951 6.19
93a -6.0186 110a 0.8847 1.24

152 singlet∆E (eV): 6.20Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 105a 0.4239 8.34
91a -6.4014 102a 0.1306 3.69
91a -6.4014 103a 0.3649 3.24
91a -6.4014 104a 0.3864 1.47
91a -6.4014 105a 0.4239 1.42
92a -6.1293 106a 0.6174 4.96
92a -6.1293 107a 0.6829 1.35
92a -6.1293 108a 0.7951 1.49
93a -6.0186 108a 0.7951 2.6
93a -6.0186 110a 0.8847 2.71

153 singlet∆E (eV): 6.21Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 103a 0.3649 2.24
90a -6.4114 104a 0.3864 1.09
91a -6.4014 102a 0.1306 1.09
91a -6.4014 105a 0.4239 9.17
93a -6.0186 107a 0.6829 1.83
93a -6.0186 108a 0.7951 3.23
93a -6.0186 110a 0.8847 1.92
93a -6.0186 111a 0.9397 6.23
93a -6.0186 113a 1.1099 4.87
94a -5.9773 109a 0.8519 3.71

154 singlet∆E (eV): 6.21Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 1.33
90a -6.4114 102a 0.1306 1.16
90a -6.4114 104a 0.3864 5.83
91a -6.4014 102a 0.1306 1.79
91a -6.4014 103a 0.3649 2.39
91a -6.4014 105a 0.4239 9.73
92a -6.1293 105a 0.4239 1.1
92a -6.1293 110a 0.8847 1.28
93a -6.0186 108a 0.7951 5.48
94a -5.9773 108a 0.7951 2.04

155 singlet∆E (eV): 6.22Osc. strength : 7.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 1.59
90a -6.4114 103a 0.3649 2.74
90a -6.4114 106a 0.6174 3.04
90a -6.4114 111a 0.9397 1.18
91a -6.4014 105a 0.4239 1.02
92a -6.1293 106a 0.6174 7.65
92a -6.1293 111a 0.9397 1.16
93a -6.0186 109a 0.8519 5.73
93a -6.0186 110a 0.8847 7.11
93a -6.0186 111a 0.9397 2.8

156 singlet∆E (eV): 6.23Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 103a 0.3649 2.24
89a -6.6486 104a 0.3864 2.12
89a -6.6486 106a 0.6174 1.75
90a -6.4114 103a 0.3649 1.58
91a -6.4014 102a 0.1306 1.54
91a -6.4014 103a 0.3649 2.98
91a -6.4014 105a 0.4239 2.11
92a -6.1293 107a 0.6829 2.1
93a -6.0186 109a 0.8519 2.67
93a -6.0186 110a 0.8847 4.13

157 singlet∆E (eV): 6.24Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 103a 0.3649 1.43
89a -6.6486 104a 0.3864 1.74
89a -6.6486 106a 0.6174 1.54
90a -6.4114 105a 0.4239 1.45
92a -6.1293 109a 0.8519 1.47
93a -6.0186 108a 0.7951 3.86
93a -6.0186 110a 0.8847 1.94
93a -6.0186 111a 0.9397 1.91
94a -5.9773 110a 0.8847 9.63
94a -5.9773 111a 0.9397 1.73

158 singlet∆E (eV): 6.24Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 103a 0.3649 1.53
90a -6.4114 103a 0.3649 3.77
90a -6.4114 104a 0.3864 2.33
90a -6.4114 105a 0.4239 6.4
91a -6.4014 102a 0.1306 1.25
91a -6.4014 104a 0.3864 1.79
91a -6.4014 105a 0.4239 1.81
92a -6.1293 109a 0.8519 1.73
93a -6.0186 107a 0.6829 1.11
93a -6.0186 108a 0.7951 1.17

159 singlet∆E (eV): 6.24Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 101a -0.0104 2.39
88a -6.8014 102a 0.1306 8.82
88a -6.8014 103a 0.3649 4.19
88a -6.8014 104a 0.3864 1.47
89a -6.6486 103a 0.3649 1.02
90a -6.4114 104a 0.3864 2.12
91a -6.4014 103a 0.3649 2.64
91a -6.4014 105a 0.4239 7.09
91a -6.4014 107a 0.6829 1.02
92a -6.1293 106a 0.6174 1.19

160 singlet∆E (eV): 6.25Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 101a -0.0104 1.03
88a -6.8014 103a 0.3649 1.57
88a -6.8014 106a 0.6174 1.57
89a -6.6486 106a 0.6174 3.76
89a -6.6486 112a 1.0092 1.03
90a -6.4114 103a 0.3649 1.02
90a -6.4114 104a 0.3864 2.61
90a -6.4114 105a 0.4239 2.05
91a -6.4014 104a 0.3864 2.85
93a -6.0186 107a 0.6829 1.93

161 singlet∆E (eV): 6.25Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 3.88
89a -6.6486 103a 0.3649 1.63
89a -6.6486 104a 0.3864 1.23
90a -6.4114 103a 0.3649 1.01
90a -6.4114 105a 0.4239 1.55
90a -6.4114 106a 0.6174 1.05
92a -6.1293 106a 0.6174 3.48
93a -6.0186 109a 0.8519 1.07
93a -6.0186 112a 1.0092 2.63
94a -5.9773 110a 0.8847 1.95

162 singlet∆E (eV): 6.26Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 104a 0.3864 1.68
90a -6.4114 105a 0.4239 9.84
92a -6.1293 107a 0.6829 2.95
93a -6.0186 108a 0.7951 5.74
93a -6.0186 109a 0.8519 8.04
93a -6.0186 110a 0.8847 1.65
93a -6.0186 111a 0.9397 5.77
93a -6.0186 114a 1.1793 2.16
94a -5.9773 108a 0.7951 1.67
94a -5.9773 110a 0.8847 2.61

163 singlet∆E (eV): 6.26Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 106a 0.6174 6.04
89a -6.6486 107a 0.6829 2.39
89a -6.6486 110a 0.8847 2.36
89a -6.6486 111a 0.9397 1.03
90a -6.4114 103a 0.3649 2.31
90a -6.4114 104a 0.3864 23.04
90a -6.4114 106a 0.6174 3.15
90a -6.4114 110a 0.8847 1.91
91a -6.4014 104a 0.3864 3.61
91a -6.4014 105a 0.4239 2.17

164 singlet∆E (eV): 6.27Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 103a 0.3649 1.12
90a -6.4114 104a 0.3864 4.16
90a -6.4114 105a 0.4239 3.73
91a -6.4014 103a 0.3649 6.79
91a -6.4014 104a 0.3864 12.44
91a -6.4014 105a 0.4239 8.22
91a -6.4014 107a 0.6829 2.08
91a -6.4014 110a 0.8847 1.33
92a -6.1293 108a 0.7951 1.37
93a -6.0186 108a 0.7951 2.82

165 singlet∆E (eV): 6.27Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 106a 0.6174 1.38
89a -6.6486 110a 0.8847 1.01
90a -6.4114 104a 0.3864 1.12
91a -6.4014 103a 0.3649 1.22
93a -6.0186 109a 0.8519 2.42
93a -6.0186 113a 1.1099 1.27
94a -5.9773 109a 0.8519 1.99
96a -5.6425 115a 1.2547 5.67
96a -5.6425 116a 1.3162 3.62
96a -5.6425 120a 1.7249 1.24

166 singlet∆E (eV): 6.28Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 4.65
88a -6.8014 103a 0.3649 8.15
88a -6.8014 104a 0.3864 1.56
89a -6.6486 103a 0.3649 12.98
89a -6.6486 104a 0.3864 5.43
89a -6.6486 106a 0.6174 1.53
89a -6.6486 107a 0.6829 3.23
90a -6.4114 104a 0.3864 1.59
90a -6.4114 105a 0.4239 2.55
91a -6.4014 104a 0.3864 3.03

167 singlet∆E (eV): 6.29Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 4.07
88a -6.8014 103a 0.3649 1.53
88a -6.8014 106a 0.6174 1.01
89a -6.6486 103a 0.3649 1.01
89a -6.6486 106a 0.6174 3.33
89a -6.6486 107a 0.6829 3.14
89a -6.6486 110a 0.8847 4.26
89a -6.6486 111a 0.9397 2.32
89a -6.6486 113a 1.1099 3.42
90a -6.4114 104a 0.3864 4.93

168 singlet∆E (eV): 6.29Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 103a 0.3649 1.25
89a -6.6486 106a 0.6174 2.46
90a -6.4114 103a 0.3649 6.92
90a -6.4114 104a 0.3864 8.41
90a -6.4114 111a 0.9397 1.17
91a -6.4014 103a 0.3649 1.38
91a -6.4014 104a 0.3864 1.14
91a -6.4014 105a 0.4239 1.81
92a -6.1293 108a 0.7951 1.6
92a -6.1293 109a 0.8519 2.84

169 singlet∆E (eV): 6.32Osc. strength : 6.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 103a 0.3649 2.11
91a -6.4014 106a 0.6174 1.08
92a -6.1293 108a 0.7951 4.95
92a -6.1293 109a 0.8519 3.55
92a -6.1293 110a 0.8847 6.95
93a -6.0186 107a 0.6829 1.11
93a -6.0186 109a 0.8519 3.38
93a -6.0186 111a 0.9397 2.82
93a -6.0186 112a 1.0092 7.38
93a -6.0186 113a 1.1099 4.88

170 singlet∆E (eV): 6.32Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 106a 0.6174 1.87
92a -6.1293 109a 0.8519 7.13
92a -6.1293 110a 0.8847 1.35
92a -6.1293 111a 0.9397 11.24
93a -6.0186 109a 0.8519 5.92
93a -6.0186 110a 0.8847 1.12
93a -6.0186 111a 0.9397 1.96
93a -6.0186 112a 1.0092 3.95
93a -6.0186 113a 1.1099 6.75
93a -6.0186 114a 1.1793 1.58

171 singlet∆E (eV): 6.33Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 103a 0.3649 1.7
92a -6.1293 109a 0.8519 1.7
92a -6.1293 111a 0.9397 2.3
94a -5.9773 112a 1.0092 5.17
95a -5.8668 113a 1.1099 3.94
97a -4.9346 117a 1.4267 1.83
97a -4.9346 119a 1.6566 7.4
97a -4.9346 121a 1.8485 11.14
97a -4.9346 122a 1.9232 24.69
97a -4.9346 124a 2.2365 1.27

172 singlet∆E (eV): 6.34Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 103a 0.3649 8.5
88a -6.8014 104a 0.3864 5.59
88a -6.8014 105a 0.4239 1.79
89a -6.6486 103a 0.3649 4.79
89a -6.6486 104a 0.3864 1.1
89a -6.6486 106a 0.6174 1.46
90a -6.4114 103a 0.3649 1.71
91a -6.4014 103a 0.3649 2.31
92a -6.1293 110a 0.8847 1.24
93a -6.0186 108a 0.7951 2.33

173 singlet∆E (eV): 6.35Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1293 108a 0.7951 4.3
92a -6.1293 110a 0.8847 5.68
93a -6.0186 108a 0.7951 3.02
93a -6.0186 112a 1.0092 1.92
93a -6.0186 113a 1.1099 1.21
93a -6.0186 115a 1.2547 1.01
95a -5.8668 113a 1.1099 1.09
95a -5.8668 114a 1.1793 1.09
96a -5.6425 115a 1.2547 17.01
96a -5.6425 116a 1.3162 3.84

174 singlet∆E (eV): 6.35Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 103a 0.3649 3.05
88a -6.8014 112a 1.0092 1.86
89a -6.6486 113a 1.1099 1.26
91a -6.4014 103a 0.3649 2.47
91a -6.4014 104a 0.3864 1.32
92a -6.1293 108a 0.7951 2.23
92a -6.1293 109a 0.8519 10.87
92a -6.1293 112a 1.0092 8.5
93a -6.0186 109a 0.8519 1.09
93a -6.0186 110a 0.8847 5.23

175 singlet∆E (eV): 6.35Osc. strength : 6.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 102a 0.1306 3.45
87a -7.0817 104a 0.3864 1.12
88a -6.8014 106a 0.6174 2.04
89a -6.6486 103a 0.3649 1.64
90a -6.4114 111a 0.9397 1.15
90a -6.4114 113a 1.1099 1.08
91a -6.4014 105a 0.4239 1.42
91a -6.4014 107a 0.6829 3.98
92a -6.1293 104a 0.3864 1.01
92a -6.1293 106a 0.6174 1.45

176 singlet∆E (eV): 6.37Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 102a 0.1306 17.29
87a -7.0817 103a 0.3649 1.3
87a -7.0817 104a 0.3864 3.1
88a -6.8014 103a 0.3649 1.46
89a -6.6486 103a 0.3649 1.09
89a -6.6486 104a 0.3864 2.08
92a -6.1293 106a 0.6174 1.6
92a -6.1293 108a 0.7951 1.71
92a -6.1293 109a 0.8519 2.58
92a -6.1293 110a 0.8847 3.78

177 singlet∆E (eV): 6.37Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 102a 0.1306 5.26
93a -6.0186 109a 0.8519 2.04
93a -6.0186 110a 0.8847 2
94a -5.9773 111a 0.9397 1.08
95a -5.8668 113a 1.1099 2.81
95a -5.8668 114a 1.1793 4.49
96a -5.6425 115a 1.2547 2.56
98a -4.9240 119a 1.6566 1.97
98a -4.9240 120a 1.7249 11.84
98a -4.9240 122a 1.9232 2.83

178 singlet∆E (eV): 6.38Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 101a -0.0104 1.44
87a -7.0817 102a 0.1306 2.95
88a -6.8014 103a 0.3649 1.17
89a -6.6486 104a 0.3864 1.37
89a -6.6486 113a 1.1099 1.1
90a -6.4114 107a 0.6829 3.06
91a -6.4014 106a 0.6174 1.7
91a -6.4014 107a 0.6829 1.96
92a -6.1293 108a 0.7951 3.59
92a -6.1293 109a 0.8519 1.05

179 singlet∆E (eV): 6.38Osc. strength : 8.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 102a 0.1306 2.62
91a -6.4014 105a 0.4239 1.22
91a -6.4014 107a 0.6829 1.73
92a -6.1293 104a 0.3864 1.34
92a -6.1293 110a 0.8847 21.06
92a -6.1293 111a 0.9397 1.85
93a -6.0186 108a 0.7951 1.95
93a -6.0186 110a 0.8847 1.63
93a -6.0186 113a 1.1099 2.27
93a -6.0186 114a 1.1793 1.7

180 singlet∆E (eV): 6.39Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 101a -0.0104 1.69
87a -7.0817 102a 0.1306 22.24
87a -7.0817 103a 0.3649 1.16
87a -7.0817 104a 0.3864 4.89
88a -6.8014 103a 0.3649 2.8
89a -6.6486 104a 0.3864 2.6
89a -6.6486 113a 1.1099 1.17
91a -6.4014 106a 0.6174 1.14
92a -6.1293 110a 0.8847 2.47
92a -6.1293 111a 0.9397 1.36

181 singlet∆E (eV): 6.40Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 102a 0.1306 8.01
87a -7.0817 104a 0.3864 1.14
88a -6.8014 103a 0.3649 4.21
88a -6.8014 104a 0.3864 1.72
88a -6.8014 106a 0.6174 1.51
89a -6.6486 103a 0.3649 3.37
89a -6.6486 104a 0.3864 8.79
89a -6.6486 106a 0.6174 3.77
89a -6.6486 113a 1.1099 1.17
89a -6.6486 114a 1.1793 1.25

182 singlet∆E (eV): 6.41Osc. strength : 9.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 102a 0.1306 1.46
88a -6.8014 103a 0.3649 2.63
89a -6.6486 104a 0.3864 1.46
92a -6.1293 108a 0.7951 19.46
92a -6.1293 109a 0.8519 1.2
92a -6.1293 110a 0.8847 1.24
92a -6.1293 111a 0.9397 2.24
92a -6.1293 113a 1.1099 1.39
92a -6.1293 114a 1.1793 1.28
93a -6.0186 109a 0.8519 2.26

183 singlet∆E (eV): 6.42Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 106a 0.6174 1.83
90a -6.4114 107a 0.6829 9.95
91a -6.4014 107a 0.6829 3.77
92a -6.1293 108a 0.7951 1.37
92a -6.1293 109a 0.8519 6.61
93a -6.0186 108a 0.7951 1.85
93a -6.0186 111a 0.9397 1.06
94a -5.9773 112a 1.0092 1.75
94a -5.9773 114a 1.1793 2.43
94a -5.9773 116a 1.3162 1.18

184 singlet∆E (eV): 6.42Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 106a 0.6174 6.45
91a -6.4014 107a 0.6829 2.01
92a -6.1293 110a 0.8847 3.82
92a -6.1293 111a 0.9397 1.78
93a -6.0186 109a 0.8519 3.42
93a -6.0186 112a 1.0092 9.6
94a -5.9773 111a 0.9397 1.3
94a -5.9773 112a 1.0092 2.29
94a -5.9773 114a 1.1793 1.28
95a -5.8668 113a 1.1099 1.16

185 singlet∆E (eV): 6.43Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 101a -0.0104 1.07
87a -7.0817 102a 0.1306 1.62
88a -6.8014 103a 0.3649 1.51
88a -6.8014 106a 0.6174 1.4
89a -6.6486 104a 0.3864 1.9
90a -6.4114 107a 0.6829 11.29
91a -6.4014 107a 0.6829 5.58
92a -6.1293 108a 0.7951 2.48
92a -6.1293 109a 0.8519 5.54
92a -6.1293 110a 0.8847 1.57

186 singlet∆E (eV): 6.43Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 106a 0.6174 1.46
88a -6.8014 112a 1.0092 1.26
89a -6.6486 104a 0.3864 1.09
89a -6.6486 106a 0.6174 1.27
89a -6.6486 113a 1.1099 1.32
90a -6.4114 107a 0.6829 1.7
92a -6.1293 108a 0.7951 8.35
92a -6.1293 109a 0.8519 2.93
92a -6.1293 111a 0.9397 1.01
93a -6.0186 108a 0.7951 1.81

187 singlet∆E (eV): 6.44Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 106a 0.6174 3.33
90a -6.4114 107a 0.6829 1.75
91a -6.4014 106a 0.6174 1.2
91a -6.4014 107a 0.6829 4.41
93a -6.0186 113a 1.1099 1.5
97a -4.9346 120a 1.7249 9.06
97a -4.9346 121a 1.8485 2.2
97a -4.9346 123a 2.1140 10.11
97a -4.9346 124a 2.2365 1.05
97a -4.9346 125a 2.3126 2.24

188 singlet∆E (eV): 6.44Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 103a 0.3649 1.6
88a -6.8014 106a 0.6174 2.11
88a -6.8014 107a 0.6829 1.32
88a -6.8014 112a 1.0092 1.42
89a -6.6486 103a 0.3649 1.31
89a -6.6486 105a 0.4239 15.42
89a -6.6486 107a 0.6829 1.16
90a -6.4114 106a 0.6174 1.56
90a -6.4114 107a 0.6829 19.77
91a -6.4014 106a 0.6174 3.11

189 singlet∆E (eV): 6.45Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 104a 0.3864 1.46
88a -6.8014 112a 1.0092 1.13
89a -6.6486 103a 0.3649 2.23
89a -6.6486 105a 0.4239 3.5
91a -6.4014 106a 0.6174 3.71
91a -6.4014 107a 0.6829 17.42
91a -6.4014 113a 1.1099 2.49
92a -6.1293 108a 0.7951 3.15
92a -6.1293 109a 0.8519 6.33
92a -6.1293 111a 0.9397 1.24

190 singlet∆E (eV): 6.46Osc. strength : 3.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4114 107a 0.6829 1.04
91a -6.4014 107a 0.6829 1.1
94a -5.9773 114a 1.1793 1.83
97a -4.9346 118a 1.5674 1.1
97a -4.9346 119a 1.6566 1.3
97a -4.9346 120a 1.7249 2.45
97a -4.9346 121a 1.8485 6.07
97a -4.9346 122a 1.9232 19.57
97a -4.9346 123a 2.1140 1.54
97a -4.9346 124a 2.2365 12.61

191 singlet∆E (eV): 6.46Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.0817 102a 0.1306 1.53
88a -6.8014 102a 0.1306 1.61
89a -6.6486 105a 0.4239 41.22
89a -6.6486 107a 0.6829 2.7
90a -6.4114 107a 0.6829 3.75
91a -6.4014 108a 0.7951 3.11
92a -6.1293 108a 0.7951 3.28
92a -6.1293 109a 0.8519 2.28
92a -6.1293 112a 1.0092 1.98
94a -5.9773 112a 1.0092 1.14

192 singlet∆E (eV): 6.47Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 106a 0.6174 1.66
88a -6.8014 112a 1.0092 2.34
89a -6.6486 105a 0.4239 4.95
89a -6.6486 113a 1.1099 1.3
90a -6.4114 112a 1.0092 1.72
92a -6.1293 108a 0.7951 1.74
92a -6.1293 109a 0.8519 1.04
92a -6.1293 110a 0.8847 2.72
92a -6.1293 112a 1.0092 6.87
94a -5.9773 112a 1.0092 2.71

193 singlet∆E (eV): 6.48Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 104a 0.3864 3.66
89a -6.6486 105a 0.4239 3.65
92a -6.1293 111a 0.9397 3.09
92a -6.1293 112a 1.0092 5.52
92a -6.1293 113a 1.1099 1.45
92a -6.1293 114a 1.1793 1.12
93a -6.0186 113a 1.1099 3.26
94a -5.9773 112a 1.0092 3.13
94a -5.9773 113a 1.1099 2.97
94a -5.9773 114a 1.1793 1.02

194 singlet∆E (eV): 6.48Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 102a 0.1306 3.57
88a -6.8014 104a 0.3864 1.28
88a -6.8014 106a 0.6174 1.12
89a -6.6486 102a 0.1306 4.42
89a -6.6486 103a 0.3649 12.51
89a -6.6486 104a 0.3864 16.52
89a -6.6486 105a 0.4239 1.54
89a -6.6486 107a 0.6829 3.66
89a -6.6486 109a 0.8519 1.51
89a -6.6486 111a 0.9397 1.02

195 singlet∆E (eV): 6.49Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 106a 0.6174 1.78
88a -6.8014 111a 0.9397 1.44
89a -6.6486 104a 0.3864 1.37
89a -6.6486 106a 0.6174 1.23
90a -6.4114 107a 0.6829 2.81
92a -6.1293 111a 0.9397 2.33
92a -6.1293 112a 1.0092 1.22
93a -6.0186 113a 1.1099 2.92
93a -6.0186 114a 1.1793 3.36
93a -6.0186 115a 1.2547 1.68

196 singlet∆E (eV): 6.50Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 104a 0.3864 1.09
90a -6.4114 107a 0.6829 8.08
90a -6.4114 108a 0.7951 1.21
90a -6.4114 109a 0.8519 2.04
91a -6.4014 106a 0.6174 1.52
91a -6.4014 107a 0.6829 1.02
92a -6.1293 108a 0.7951 1.28
92a -6.1293 112a 1.0092 5.83
93a -6.0186 114a 1.1793 2.07
94a -5.9773 114a 1.1793 14.38

197 singlet∆E (eV): 6.51Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 104a 0.3864 1.42
88a -6.8014 106a 0.6174 3.88
88a -6.8014 111a 0.9397 1.65
89a -6.6486 102a 0.1306 1.84
89a -6.6486 103a 0.3649 5.08
89a -6.6486 104a 0.3864 3.81
89a -6.6486 106a 0.6174 1.48
89a -6.6486 107a 0.6829 3.01
89a -6.6486 111a 0.9397 3.88
90a -6.4114 108a 0.7951 2.02

198 singlet∆E (eV): 6.52Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 103a 0.3649 1.08
88a -6.8014 106a 0.6174 1.61
89a -6.6486 111a 0.9397 1.05
92a -6.1293 113a 1.1099 3.85
93a -6.0186 114a 1.1793 8.94
93a -6.0186 115a 1.2547 1.54
94a -5.9773 108a 0.7951 1.29
94a -5.9773 113a 1.1099 4.64
94a -5.9773 115a 1.2547 1.92
94a -5.9773 116a 1.3162 2.61

199 singlet∆E (eV): 6.52Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6486 103a 0.3649 2.81
89a -6.6486 104a 0.3864 6.89
90a -6.4114 107a 0.6829 4.03
92a -6.1293 109a 0.8519 2.62
92a -6.1293 111a 0.9397 1.42
92a -6.1293 112a 1.0092 5.21
92a -6.1293 113a 1.1099 1.57
94a -5.9773 112a 1.0092 1.64
94a -5.9773 113a 1.1099 1.43
94a -5.9773 115a 1.2547 3.02

200 singlet∆E (eV): 6.52Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8014 104a 0.3864 1.18
88a -6.8014 106a 0.6174 2.6
89a -6.6486 104a 0.3864 1.99
89a -6.6486 106a 0.6174 1.15
91a -6.4014 107a 0.6829 1.12
91a -6.4014 108a 0.7951 1.14
92a -6.1293 111a 0.9397 1.78
92a -6.1293 113a 1.1099 8.32
93a -6.0186 112a 1.0092 1.26
93a -6.0186 114a 1.1793 6.01

Final results

Total Energy -1927.46471 Eh
Final Single Point Energy -1927.38297937
CPCM Dielectric -0.92351672 Eh
Nuclear Repulsion 2550.11294354 Eh

Report data Creative Commons License
This HTML file Creative Commons License