GENERAL INFO

Title: /Principal_dataset/3a 3a-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328904
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H9ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.747572
S2 C20 1.747565
Cl3 C11 1.738146
N4 C23 1.370966
N4 H27 1.007139
N4 H28 1.018721
N5 H29 1.025297
N5 C17 1.361588
N5 H30 1.006820
O6 C26 1.284725
O7 C16 1.287412
C8 C15 1.511365
C8 H31 1.095722
C8 C25 1.517052
C8 C12 1.516794
C9 C10 1.383512
C9 H32 1.083374
C9 C11 1.386269
C10 C12 1.394545
C10 H33 1.084808
C11 C13 1.381987
C12 C14 1.389420
C13 C14 1.388773
C13 H34 1.083348
C14 H35 1.083680
C15 C16 1.418656
C15 C17 1.393439
C16 N18 1.358074
C17 N19 1.346253
N18 C20 1.338456
N19 C20 1.342560
N21 C23 1.343127
N21 C22 1.343623
C22 N24 1.337246
C23 C25 1.394098
N24 C26 1.359125
C25 C26 1.417747

Solvation input

CPCM Dielectric -0.89676032Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
Cl 2.3800
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2311.75814807 Eh
Nuclear Repulsion 2671.24801725 Eh
Electronic Energy -4983.00616532 Eh
One Electron Energy -8584.73346060 Eh
Two Electron Energy 3601.72729529 Eh
Potential Energy -4615.77032540 Eh
Kinetic Energy 2304.01217733 Eh
Virial Ratio 2.00336195

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x -0.75203 4.66594 3.91392
y -3.17061 4.09652 0.92591
z -1.01142 12.09455 11.08313
μ [Debye] 29.96862

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -84.956751 0.00 0 0.0000
1 singlet -84.820784 3.70 29841 335.112 5.52E-03 -1.19E-01 6.57E-02 -2.05E-01 2.46E-01
2 singlet -84.815982 3.83 30895 323.681 1.58E-02 3.38E-01 -8.70E-02 -2.16E-01 4.11E-01
3 singlet -84.810851 3.97 32021 312.296 2.95E-02 4.58E-01 -2.12E-01 -2.19E-01 5.50E-01
4 singlet -84.806346 4.09 33010 302.943 3.39E-03 -1.04E-01 4.15E-02 1.45E-01 1.84E-01
5 singlet -84.804924 4.13 33322 300.105 8.22E-02 1.54E-01 -8.11E-02 8.84E-01 9.01E-01
6 singlet -84.802257 4.20 33907 294.925 1.93E-02 -1.06E-01 -3.40E-01 -2.44E-01 4.32E-01
7 singlet -84.802043 4.21 33954 294.517 4.28E-02 -1.90E-01 -5.70E-01 2.32E-01 6.44E-01
8 singlet -84.801449 4.23 34085 293.390 3.87E-02 -2.29E-01 7.03E-02 5.62E-01 6.12E-01
9 singlet -84.801060 4.24 34170 292.656 3.06E-02 -9.53E-03 -4.35E-01 -3.25E-01 5.43E-01
10 singlet -84.800975 4.24 34189 292.497 8.33E-03 7.77E-02 -2.41E-01 -1.26E-01 2.83E-01
11 singlet -84.800551 4.25 34282 291.702 2.51E-03 8.88E-02 5.16E-02 -1.16E-01 1.55E-01
12 singlet -84.799283 4.28 34560 289.355 1.63E-02 -3.81E-01 8.36E-02 5.61E-02 3.94E-01
13 singlet -84.796596 4.36 35150 284.500 6.73E-01 2.40 -4.04E-01 -6.02E-01 2.51
14 singlet -84.795530 4.39 35384 282.619 8.25E-03 -2.43E-01 1.18E-01 -6.02E-02 2.77E-01
15 singlet -84.794343 4.42 35644 280.553 1.88E-02 3.05E-01 -2.83E-01 5.49E-03 4.16E-01
16 singlet -84.792770 4.46 35989 277.862 3.07E-03 -1.06E-01 5.02E-02 -1.19E-01 1.67E-01
17 singlet -84.790251 4.53 36542 273.658 1.38E-02 -9.26E-02 -1.29E-01 3.15E-01 3.53E-01
18 singlet -84.789824 4.54 36636 272.958 2.18E-02 -3.39E-03 4.00E-02 -4.41E-01 4.42E-01
19 singlet -84.788472 4.58 36933 270.765 4.02E-02 2.53E-01 1.73E-02 5.42E-01 5.98E-01
20 singlet -84.786728 4.63 37316 267.987 9.63E-02 -3.28E-01 3.64E-02 -8.60E-01 9.21E-01
21 singlet -84.785546 4.66 37575 266.137 6.21E-02 6.63E-02 7.53E-02 7.30E-01 7.37E-01
22 singlet -84.784683 4.68 37764 264.803 2.83E-02 -1.71E-01 -4.33E-01 -1.73E-01 4.96E-01
23 singlet -84.784392 4.69 37828 264.356 1.75E-02 -3.65E-02 -1.84E-01 -3.43E-01 3.91E-01
24 singlet -84.783386 4.72 38049 262.821 6.15E-02 -9.71E-03 -5.74E-01 4.49E-01 7.29E-01
25 singlet -84.781379 4.77 38490 259.813 1.47E-02 -2.11E-01 -2.04E-01 -1.99E-01 3.55E-01
26 singlet -84.780572 4.79 38667 258.623 1.43E-02 3.98E-03 3.40E-01 -8.16E-02 3.50E-01
27 singlet -84.779620 4.82 38876 257.234 3.38E-02 -3.93E-01 -3.44E-01 1.15E-01 5.35E-01
28 singlet -84.778881 4.84 39038 256.164 7.90E-03 1.30E-01 5.02E-03 2.22E-01 2.58E-01
29 singlet -84.778736 4.84 39070 255.956 8.55E-04 5.99E-02 4.69E-02 3.75E-02 8.48E-02
30 singlet -84.777577 4.88 39324 254.301 9.97E-03 1.29E-01 2.90E-04 2.58E-01 2.89E-01
31 singlet -84.777105 4.89 39428 253.632 3.88E-03 -5.32E-02 -5.06E-03 -1.71E-01 1.80E-01
32 singlet -84.776772 4.90 39501 253.164 1.02E-02 -2.65E-01 4.84E-02 1.11E-01 2.91E-01
33 singlet -84.776494 4.90 39562 252.773 1.87E-03 -8.83E-02 7.79E-02 -4.18E-02 1.25E-01
34 singlet -84.776219 4.91 39622 252.387 7.87E-03 9.04E-02 7.40E-02 2.27E-01 2.55E-01
35 singlet -84.776018 4.92 39666 252.107 7.18E-03 -2.41E-01 2.87E-02 -2.10E-02 2.44E-01
36 singlet -84.775380 4.94 39806 251.221 2.03E-03 -9.03E-02 -8.67E-02 3.40E-02 1.29E-01
37 singlet -84.775344 4.94 39814 251.171 5.20E-03 1.30E-01 5.22E-02 1.52E-01 2.07E-01
38 singlet -84.773457 4.99 40228 248.584 4.12E-03 3.58E-02 1.77E-01 -3.29E-02 1.83E-01
39 singlet -84.772306 5.02 40481 247.033 2.54E-02 -4.07E-01 1.45E-01 1.41E-01 4.55E-01
40 singlet -84.772118 5.02 40522 246.781 3.04E-02 4.49E-01 -1.75E-01 -1.17E-01 4.97E-01
41 singlet -84.771572 5.04 40642 246.054 8.36E-03 2.06E-01 -3.71E-02 -1.53E-01 2.60E-01
42 singlet -84.771182 5.05 40728 245.536 7.78E-03 1.80E-01 1.16E-01 1.29E-01 2.50E-01
43 singlet -84.770897 5.06 40790 245.160 3.29E-02 5.00E-01 -1.23E-01 5.50E-04 5.15E-01
44 singlet -84.770619 5.06 40851 244.794 9.79E-03 -4.27E-02 -9.10E-03 2.77E-01 2.80E-01
45 singlet -84.769911 5.08 41006 243.867 1.45E-02 -3.58E-02 3.98E-03 -3.40E-01 3.42E-01
46 singlet -84.769311 5.10 41138 243.086 2.78E-02 -7.01E-02 4.01E-02 -4.65E-01 4.72E-01
47 singlet -84.767994 5.14 41427 241.389 8.31E-03 -2.08E-01 3.89E-02 1.44E-01 2.57E-01
48 singlet -84.767533 5.15 41528 240.802 7.46E-03 -6.19E-02 -1.10E-01 -2.07E-01 2.43E-01
49 singlet -84.767255 5.16 41589 240.449 9.21E-03 6.89E-03 -6.34E-02 -2.62E-01 2.70E-01
50 singlet -84.766450 5.18 41766 239.431 4.23E-02 -2.99E-01 6.68E-02 -4.89E-01 5.77E-01
51 singlet -84.766198 5.19 41821 239.114 9.10E-03 1.52E-01 -7.26E-02 2.07E-01 2.67E-01
52 singlet -84.766068 5.19 41850 238.951 2.74E-02 -4.00E-01 1.66E-01 1.66E-01 4.64E-01
53 singlet -84.765944 5.19 41877 238.796 5.11E-03 1.70E-01 -6.61E-02 -8.31E-02 2.00E-01
54 singlet -84.765648 5.20 41942 238.426 1.63E-02 -1.94E-01 2.69E-02 3.00E-01 3.58E-01
55 singlet -84.764768 5.22 42135 237.334 1.31E-02 3.18E-01 3.97E-02 -7.66E-03 3.20E-01
56 singlet -84.764178 5.24 42265 236.607 2.17E-02 -2.47E-01 1.34E-02 3.28E-01 4.11E-01
57 singlet -84.763786 5.25 42351 236.126 5.93E-03 1.94E-01 -6.96E-02 5.90E-02 2.14E-01
58 singlet -84.763677 5.25 42375 235.993 1.46E-03 -8.84E-02 2.13E-02 5.56E-02 1.06E-01
59 singlet -84.763540 5.26 42405 235.826 8.14E-03 2.43E-01 -3.87E-02 -4.70E-02 2.51E-01
60 singlet -84.763300 5.26 42457 235.532 4.96E-03 1.77E-01 6.03E-02 5.85E-02 1.96E-01
61 singlet -84.763070 5.27 42508 235.253 2.40E-02 2.66E-01 -1.57E-01 -3.01E-01 4.31E-01
62 singlet -84.762269 5.29 42684 234.284 3.85E-02 -5.13E-01 1.68E-01 -7.21E-02 5.45E-01
63 singlet -84.760456 5.34 43082 232.120 9.00E-03 1.69E-01 1.10E-01 1.66E-01 2.62E-01
64 singlet -84.760202 5.35 43137 231.820 7.23E-04 -6.41E-02 -6.17E-03 -3.70E-02 7.42E-02
65 singlet -84.759797 5.36 43226 231.343 3.12E-03 1.68E-02 1.34E-01 7.39E-02 1.54E-01
66 singlet -84.759775 5.36 43231 231.318 9.38E-03 -1.30E-01 1.61E-01 -1.68E-01 2.67E-01
67 singlet -84.759496 5.37 43292 230.991 1.84E-02 -1.25E-01 -3.04E-01 -1.78E-01 3.74E-01
68 singlet -84.758398 5.40 43533 229.712 8.85E-02 1.92E-01 1.25E-01 7.85E-01 8.18E-01
69 singlet -84.758192 5.40 43579 229.473 3.29E-02 -7.97E-02 2.52E-02 -4.91E-01 4.98E-01
70 singlet -84.757945 5.41 43633 229.188 2.41E-03 -1.14E-01 3.33E-02 -6.25E-02 1.35E-01
71 singlet -84.757328 5.43 43768 228.479 5.09E-03 8.54E-02 -1.63E-01 -6.47E-02 1.95E-01
72 singlet -84.757065 5.43 43826 228.178 2.13E-03 -3.33E-02 6.26E-02 -1.04E-01 1.26E-01
73 singlet -84.756016 5.46 44056 226.986 1.42E-02 -2.67E-01 1.20E-02 1.85E-01 3.25E-01
74 singlet -84.755482 5.48 44173 226.384 5.06E-03 -1.34E-01 5.05E-02 1.30E-01 1.94E-01
75 singlet -84.754991 5.49 44281 225.833 1.71E-02 -2.33E-01 -1.76E-02 -2.69E-01 3.57E-01
76 singlet -84.754855 5.49 44311 225.681 2.62E-03 5.94E-02 -1.03E-01 -7.26E-02 1.39E-01
77 singlet -84.754673 5.50 44351 225.478 1.73E-02 -2.37E-01 2.45E-01 1.11E-01 3.58E-01
78 singlet -84.754406 5.51 44409 225.180 3.33E-03 1.17E-01 3.28E-02 -9.94E-02 1.57E-01
79 singlet -84.754083 5.51 44480 224.821 2.50E-03 -8.21E-02 1.08E-01 -3.59E-03 1.36E-01
80 singlet -84.753628 5.53 44580 224.317 8.93E-03 1.07E-01 1.30E-01 -1.93E-01 2.56E-01
81 singlet -84.753502 5.53 44608 224.179 1.74E-02 -1.83E-01 -2.64E-01 1.58E-01 3.58E-01
82 singlet -84.753332 5.54 44645 223.991 9.82E-03 1.09E-01 1.30E-01 2.08E-01 2.69E-01
83 singlet -84.752902 5.55 44740 223.518 1.13E-02 -2.46E-01 -1.04E-01 1.08E-01 2.88E-01
84 singlet -84.752609 5.55 44804 223.198 1.45E-02 -1.57E-01 1.91E-01 -2.13E-01 3.27E-01
85 singlet -84.752443 5.56 44840 223.017 4.96E-03 -1.37E-01 2.05E-02 -1.30E-01 1.90E-01
86 singlet -84.752064 5.57 44923 222.604 2.13E-02 3.29E-01 2.15E-01 3.55E-02 3.95E-01
87 singlet -84.751295 5.59 45092 221.770 1.64E-02 2.79E-02 8.46E-03 3.45E-01 3.46E-01
88 singlet -84.750984 5.60 45160 221.435 3.96E-02 -3.13E-01 -3.31E-01 -2.85E-01 5.37E-01
89 singlet -84.750834 5.60 45193 221.274 3.30E-03 -1.25E-01 -4.74E-02 7.78E-02 1.55E-01
90 singlet -84.750203 5.62 45332 220.598 8.62E-03 2.22E-01 -8.23E-02 7.98E-02 2.50E-01
91 singlet -84.749662 5.64 45451 220.022 7.77E-03 -1.09E-01 1.17E-01 1.74E-01 2.37E-01
92 singlet -84.748895 5.66 45619 219.209 1.85E-02 2.70E-01 2.41E-01 4.59E-02 3.65E-01
93 singlet -84.748719 5.66 45658 219.024 1.31E-02 2.84E-01 9.28E-02 -6.97E-02 3.07E-01
94 singlet -84.748319 5.67 45745 218.604 1.20E-02 -2.08E-01 -1.68E-01 -1.21E-01 2.94E-01
95 singlet -84.747964 5.68 45823 218.233 5.96E-03 5.05E-02 -1.24E-01 1.57E-01 2.06E-01
96 singlet -84.747357 5.70 45956 217.600 9.63E-03 -5.95E-02 -9.47E-02 -2.37E-01 2.62E-01
97 singlet -84.746932 5.71 46050 217.159 4.11E-03 4.88E-02 1.07E-01 1.24E-01 1.71E-01
98 singlet -84.746427 5.72 46161 216.637 6.66E-03 3.64E-02 -9.65E-02 -1.91E-01 2.17E-01
99 singlet -84.746170 5.73 46217 216.373 1.28E-02 2.08E-01 -1.01E-01 1.94E-01 3.02E-01
100 singlet -84.745792 5.74 46300 215.985 2.02E-02 -5.51E-02 -1.50E-01 -3.43E-01 3.79E-01
101 singlet -84.745639 5.74 46334 215.829 5.76E-03 -2.05E-02 -5.25E-03 2.01E-01 2.02E-01
102 singlet -84.745326 5.75 46402 215.509 1.33E-02 -2.56E-01 -2.93E-02 1.66E-01 3.07E-01
103 singlet -84.744933 5.76 46488 215.109 1.04E-02 -8.17E-03 -7.20E-02 -2.62E-01 2.72E-01
104 singlet -84.744803 5.77 46517 214.978 1.43E-02 -2.08E-01 2.35E-01 5.70E-02 3.19E-01
105 singlet -84.744420 5.78 46601 214.590 1.16E-02 1.19E-01 2.59E-01 2.97E-02 2.86E-01
106 singlet -84.744202 5.78 46649 214.369 1.38E-02 1.64E-01 -2.58E-01 -6.32E-02 3.12E-01
107 singlet -84.743868 5.79 46722 214.033 1.11E-02 -2.20E-01 1.54E-01 7.85E-02 2.80E-01
108 singlet -84.743654 5.80 46769 213.818 1.01E-02 2.04E-02 -7.76E-02 -2.55E-01 2.67E-01
109 singlet -84.743163 5.81 46877 213.327 1.67E-02 3.42E-01 -2.56E-02 -2.40E-04 3.43E-01
110 singlet -84.742962 5.82 46921 213.126 7.97E-03 -1.92E-01 3.78E-02 1.31E-01 2.36E-01
111 singlet -84.742373 5.83 47050 212.540 5.23E-02 -5.42E-01 -2.38E-01 -1.23E-01 6.05E-01
112 singlet -84.742185 5.84 47092 212.354 2.23E-02 2.50E-01 3.05E-01 2.71E-02 3.95E-01
113 singlet -84.742057 5.84 47120 212.228 5.54E-03 1.16E-01 -1.50E-01 -5.13E-02 1.96E-01
114 singlet -84.741906 5.85 47153 212.078 1.14E-02 -1.43E-01 -1.08E-01 -2.17E-01 2.82E-01
115 singlet -84.741356 5.86 47274 211.537 9.82E-03 1.81E-01 -1.24E-01 1.40E-01 2.61E-01
116 singlet -84.740691 5.88 47420 210.886 6.83E-02 4.44E-01 1.66E-01 -4.99E-01 6.88E-01
117 singlet -84.740591 5.88 47441 210.788 8.63E-03 1.83E-02 6.31E-02 -2.35E-01 2.44E-01
118 singlet -84.740181 5.89 47531 210.390 3.06E-03 -9.99E-02 7.76E-02 -7.22E-02 1.45E-01
119 singlet -84.739987 5.90 47574 210.201 1.99E-03 2.97E-02 -1.13E-01 7.19E-03 1.17E-01
120 singlet -84.739618 5.91 47655 209.843 8.45E-03 -2.14E-01 -2.66E-02 1.07E-01 2.41E-01
121 singlet -84.739405 5.91 47702 209.638 4.04E-03 -1.66E-01 5.17E-03 -1.82E-02 1.67E-01
122 singlet -84.739263 5.92 47733 209.501 1.76E-02 2.09E-01 -1.83E-01 2.11E-01 3.49E-01
123 singlet -84.739084 5.92 47772 209.329 7.55E-03 2.54E-02 2.26E-01 -6.19E-04 2.28E-01
124 singlet -84.738597 5.94 47879 208.862 3.85E-03 1.70E-02 -1.30E-01 -9.60E-02 1.62E-01
125 singlet -84.738233 5.95 47959 208.513 2.82E-03 -1.07E-01 8.74E-02 1.70E-02 1.39E-01
126 singlet -84.738099 5.95 47988 208.386 3.93E-03 -1.49E-01 5.11E-02 4.34E-02 1.64E-01
127 singlet -84.737761 5.96 48063 208.064 2.84E-02 -3.77E-01 -6.44E-02 2.19E-01 4.41E-01
128 singlet -84.737609 5.96 48096 207.920 6.86E-02 -6.60E-01 -1.55E-01 9.97E-02 6.85E-01
129 singlet -84.737165 5.98 48193 207.500 1.08E-02 -2.13E-01 -1.49E-01 -7.91E-02 2.72E-01
130 singlet -84.736857 5.98 48261 207.209 2.72E-02 -4.27E-01 2.88E-02 5.01E-02 4.31E-01
131 singlet -84.736655 5.99 48305 207.019 2.75E-02 -3.73E-01 2.17E-01 3.26E-02 4.33E-01
132 singlet -84.736243 6.00 48396 206.632 1.66E-02 -3.19E-01 -2.82E-02 1.02E-01 3.36E-01
133 singlet -84.736197 6.00 48406 206.589 1.67E-02 2.08E-01 -9.49E-02 2.47E-01 3.37E-01
134 singlet -84.735775 6.01 48498 206.194 1.29E-02 2.20E-01 3.09E-02 1.95E-01 2.96E-01
135 singlet -84.735218 6.03 48621 205.676 4.78E-02 3.95E-01 -3.30E-01 -2.42E-01 5.69E-01
136 singlet -84.734855 6.04 48700 205.340 2.61E-02 -4.01E-01 -8.86E-02 -9.04E-02 4.20E-01
137 singlet -84.734742 6.04 48725 205.235 2.78E-02 4.16E-01 -9.40E-02 8.02E-02 4.34E-01
138 singlet -84.734144 6.06 48856 204.683 1.37E-02 1.28E-01 1.28E-01 -2.44E-01 3.04E-01
139 singlet -84.733930 6.06 48903 204.487 5.38E-03 1.57E-01 2.37E-02 -1.04E-01 1.90E-01
140 singlet -84.733276 6.08 49047 203.888 3.93E-02 -3.79E-01 4.73E-02 3.43E-01 5.14E-01
141 singlet -84.732964 6.09 49115 203.604 8.39E-03 6.88E-02 7.31E-02 2.14E-01 2.37E-01
142 singlet -84.732661 6.10 49182 203.329 1.59E-02 2.53E-02 2.85E-01 1.55E-01 3.26E-01
143 singlet -84.732186 6.11 49286 202.899 8.94E-03 -6.83E-03 -1.87E-01 1.57E-01 2.44E-01
144 singlet -84.731856 6.12 49358 202.602 3.98E-03 -3.34E-02 -1.09E-01 1.15E-01 1.63E-01
145 singlet -84.731416 6.13 49455 202.206 7.70E-02 2.35E-01 -2.73E-01 6.18E-01 7.16E-01
146 singlet -84.731181 6.14 49507 201.995 4.72E-02 2.53E-01 4.15E-01 -2.77E-01 5.60E-01
147 singlet -84.730563 6.15 49642 201.443 1.14E-02 -2.73E-01 -3.46E-02 -9.80E-03 2.76E-01
148 singlet -84.729927 6.17 49782 200.878 2.24E-02 -2.11E-01 -2.75E-01 1.65E-01 3.84E-01
149 singlet -84.729550 6.18 49865 200.545 2.41E-02 3.13E-01 2.47E-01 -4.34E-03 3.99E-01
150 singlet -84.729522 6.18 49871 200.520 4.32E-03 5.80E-02 6.26E-02 -1.45E-01 1.68E-01
151 singlet -84.729344 6.19 49910 200.364 1.41E-02 -2.83E-01 -1.13E-01 1.63E-02 3.05E-01
152 singlet -84.729248 6.19 49931 200.279 1.08E-02 5.73E-02 -1.46E-01 2.15E-01 2.66E-01
153 singlet -84.729213 6.19 49939 200.248 4.33E-02 -4.32E-02 -4.49E-01 -2.86E-01 5.34E-01
154 singlet -84.729099 6.19 49964 200.148 8.73E-02 -2.43E-01 -6.94E-01 -1.83E-01 7.58E-01
155 singlet -84.728879 6.20 50012 199.954 8.50E-03 1.81E-02 -1.66E-01 -1.67E-01 2.36E-01
156 singlet -84.728712 6.21 50049 199.808 8.20E-03 -1.38E-01 -1.21E-01 1.41E-01 2.32E-01
157 singlet -84.728173 6.22 50167 199.337 2.41E-03 4.69E-02 -1.16E-01 2.08E-03 1.25E-01
158 singlet -84.727891 6.23 50229 199.091 2.69E-02 -4.09E-01 -7.76E-02 4.89E-02 4.19E-01
159 singlet -84.727586 6.24 50296 198.826 2.43E-03 1.06E-01 5.14E-02 4.42E-02 1.26E-01
160 singlet -84.727432 6.24 50329 198.693 6.68E-03 1.53E-01 1.31E-01 5.33E-02 2.09E-01
161 singlet -84.727208 6.25 50379 198.499 1.52E-02 -1.15E-01 -2.10E-01 -2.04E-01 3.15E-01
162 singlet -84.727006 6.25 50423 198.324 4.36E-03 9.19E-02 1.37E-01 3.31E-02 1.68E-01
163 singlet -84.726706 6.26 50489 198.066 7.11E-03 1.67E-01 5.44E-02 -1.23E-01 2.15E-01
164 singlet -84.726335 6.27 50570 197.747 8.39E-03 1.20E-01 2.08E-02 -1.99E-01 2.33E-01
165 singlet -84.726162 6.27 50608 197.599 4.69E-03 2.93E-02 1.69E-01 -2.91E-02 1.74E-01
166 singlet -84.725851 6.28 50676 197.332 1.02E-02 -4.78E-02 -2.51E-01 -3.21E-02 2.58E-01
167 singlet -84.725470 6.29 50760 197.007 3.80E-03 -6.02E-03 -1.56E-01 -1.35E-02 1.57E-01
168 singlet -84.724928 6.31 50879 196.547 3.50E-03 -2.76E-02 1.04E-01 1.05E-01 1.50E-01
169 singlet -84.724902 6.31 50885 196.524 4.52E-02 2.60E-01 4.57E-01 -1.26E-01 5.41E-01
170 singlet -84.724721 6.31 50924 196.371 9.51E-04 4.12E-02 1.07E-02 6.58E-02 7.84E-02
171 singlet -84.724340 6.32 51008 196.049 2.55E-02 -2.66E-01 -2.67E-01 1.49E-01 4.05E-01
172 singlet -84.724049 6.33 51072 195.804 5.41E-02 1.08E-01 5.69E-01 1.15E-01 5.90E-01
173 singlet -84.723752 6.34 51137 195.555 9.73E-03 -1.47E-01 -1.99E-01 -3.23E-02 2.50E-01
174 singlet -84.723382 6.35 51218 195.244 3.97E-03 8.25E-02 -1.14E-01 -7.47E-02 1.59E-01
175 singlet -84.722811 6.37 51344 194.768 1.94E-02 -2.38E-01 2.48E-01 -7.77E-02 3.53E-01
176 singlet -84.722540 6.37 51403 194.543 3.31E-02 3.64E-01 1.03E-01 2.61E-01 4.60E-01
177 singlet -84.722393 6.38 51435 194.421 6.37E-02 -1.84E-02 -6.35E-01 5.99E-02 6.38E-01
178 singlet -84.722175 6.38 51483 194.240 6.45E-03 1.17E-01 5.77E-02 1.54E-01 2.03E-01
179 singlet -84.721705 6.40 51586 193.851 3.05E-02 9.53E-02 -3.88E-01 -1.85E-01 4.41E-01
180 singlet -84.721508 6.40 51630 193.689 1.44E-01 5.89E-02 8.67E-01 4.04E-01 9.58E-01
181 singlet -84.720996 6.42 51742 193.268 1.84E-02 -2.42E-01 7.88E-02 2.29E-01 3.42E-01
182 singlet -84.720772 6.42 51791 193.085 1.26E-02 7.39E-02 1.81E-01 -2.05E-01 2.83E-01
183 singlet -84.720547 6.43 51840 192.902 8.34E-03 -1.36E-01 2.44E-02 1.83E-01 2.30E-01
184 singlet -84.720376 6.43 51878 192.761 9.08E-03 6.03E-02 -1.93E-01 -1.28E-01 2.40E-01
185 singlet -84.720333 6.43 51888 192.726 1.72E-02 -1.03E-01 -3.14E-01 8.08E-03 3.30E-01
186 singlet -84.720069 6.44 51946 192.511 2.49E-02 -3.05E-02 -3.84E-01 9.59E-02 3.97E-01
187 singlet -84.719834 6.45 51997 192.321 1.10E-02 -4.96E-02 2.59E-01 2.13E-02 2.64E-01
188 singlet -84.719763 6.45 52013 192.263 1.72E-02 -1.87E-01 1.55E-01 2.23E-01 3.30E-01
189 singlet -84.719515 6.46 52067 192.062 4.27E-02 2.84E-01 3.86E-01 -1.99E-01 5.19E-01
190 singlet -84.718976 6.47 52185 191.627 2.14E-02 3.35E-01 1.41E-01 -5.62E-02 3.68E-01
191 singlet -84.718843 6.47 52215 191.519 1.85E-03 -6.02E-02 -1.72E-02 -8.82E-02 1.08E-01
192 singlet -84.718714 6.48 52243 191.416 1.97E-02 -6.59E-02 -2.35E-02 -3.45E-01 3.52E-01
193 singlet -84.718337 6.49 52326 191.113 7.45E-03 3.44E-02 -2.02E-01 -6.82E-02 2.16E-01
194 singlet -84.717864 6.50 52429 190.734 5.77E-03 1.05E-01 -2.17E-02 1.56E-01 1.90E-01
195 singlet -84.717800 6.50 52443 190.684 7.06E-03 1.97E-01 -7.06E-03 7.36E-02 2.10E-01
196 singlet -84.717588 6.51 52490 190.514 3.44E-02 -9.81E-02 -3.78E-01 -2.52E-01 4.65E-01
197 singlet -84.717413 6.51 52528 190.375 1.37E-02 1.12E-01 -1.97E-01 -1.85E-01 2.93E-01
198 singlet -84.716976 6.52 52624 190.028 1.36E-02 -1.23E-01 1.19E-01 2.36E-01 2.92E-01
199 singlet -84.716701 6.53 52685 189.811 4.30E-02 1.66E-01 -4.76E-01 1.19E-01 5.18E-01
200 singlet -84.716382 6.54 52755 189.559 2.56E-02 8.77E-02 3.18E-01 2.25E-01 4.00E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.70Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 105a -0.2060 2.31
104a -4.6046 105a -0.2060 97.2

2 singlet∆E (eV): 3.83Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 106a -0.0725 2.34
104a -4.6046 106a -0.0725 96.59

3 singlet∆E (eV): 3.97Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 108a 0.4028 1.08
103a -4.9263 108a 0.4028 3.44
103a -4.9263 109a 0.4182 2.47
104a -4.6046 107a 0.1180 82.41
104a -4.6046 108a 0.4028 2.83
104a -4.6046 109a 0.4182 3.84

4 singlet∆E (eV): 4.09Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.0333 105a -0.2060 1.82
101a -4.9435 105a -0.2060 16.58
103a -4.9263 105a -0.2060 79.33

5 singlet∆E (eV): 4.13Osc. strength : 8.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 107a 0.1180 7.7
103a -4.9263 106a -0.0725 2.32
103a -4.9263 107a 0.1180 25.45
103a -4.9263 108a 0.4028 1.69
103a -4.9263 109a 0.4182 2.32
104a -4.6046 108a 0.4028 31.23
104a -4.6046 109a 0.4182 19.47
104a -4.6046 111a 0.6394 1.12
104a -4.6046 113a 0.7829 1.01

6 singlet∆E (eV): 4.20Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 105a -0.2060 27.78
101a -4.9435 106a -0.0725 10.09
101a -4.9435 107a 0.1180 9.1
101a -4.9435 108a 0.4028 10.41
101a -4.9435 110a 0.5920 5.21
101a -4.9435 111a 0.6394 2.58
101a -4.9435 113a 0.7829 1.06
101a -4.9435 114a 0.8510 2.25
101a -4.9435 115a 0.8921 1.79
102a -4.9315 105a -0.2060 2.67

7 singlet∆E (eV): 4.21Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9315 105a -0.2060 1.02
102a -4.9315 106a -0.0725 4.29
102a -4.9315 107a 0.1180 44.67
102a -4.9315 108a 0.4028 4.49
102a -4.9315 109a 0.4182 30.84
102a -4.9315 113a 0.7829 4.75
102a -4.9315 114a 0.8510 2
103a -4.9263 106a -0.0725 2.37

8 singlet∆E (eV): 4.23Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.0333 106a -0.0725 1.31
101a -4.9435 106a -0.0725 5.75
101a -4.9435 107a 0.1180 3.68
101a -4.9435 108a 0.4028 2.92
101a -4.9435 110a 0.5920 2.31
102a -4.9315 109a 0.4182 1.06
103a -4.9263 106a -0.0725 65
103a -4.9263 107a 0.1180 6.84
103a -4.9263 108a 0.4028 1.21
103a -4.9263 110a 0.5920 1.87

9 singlet∆E (eV): 4.24Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 105a -0.2060 6.17
101a -4.9435 106a -0.0725 8.01
101a -4.9435 107a 0.1180 19.83
101a -4.9435 108a 0.4028 11.84
101a -4.9435 110a 0.5920 5.67
101a -4.9435 115a 0.8921 1.45
101a -4.9435 116a 0.9856 1.55
102a -4.9315 105a -0.2060 19.12
103a -4.9263 105a -0.2060 2.36
103a -4.9263 106a -0.0725 7.62

10 singlet∆E (eV): 4.24Osc. strength : 8.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 105a -0.2060 2.2
101a -4.9435 106a -0.0725 6.27
101a -4.9435 107a 0.1180 2.54
101a -4.9435 108a 0.4028 1.23
101a -4.9435 110a 0.5920 3.08
101a -4.9435 115a 0.8921 1.46
102a -4.9315 105a -0.2060 72.11
102a -4.9315 107a 0.1180 1.44
102a -4.9315 110a 0.5920 2.76

11 singlet∆E (eV): 4.25Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 105a -0.2060 45.48
101a -4.9435 106a -0.0725 20.88
101a -4.9435 110a 0.5920 8.07
101a -4.9435 115a 0.8921 2.96
102a -4.9315 105a -0.2060 1.26
103a -4.9263 105a -0.2060 9.9
103a -4.9263 110a 0.5920 2.35

12 singlet∆E (eV): 4.28Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 110a 0.5920 1.74
102a -4.9315 105a -0.2060 3.22
102a -4.9315 106a -0.0725 12.03
102a -4.9315 110a 0.5920 48.64
102a -4.9315 111a 0.6394 1.1
102a -4.9315 113a 0.7829 4.62
102a -4.9315 115a 0.8921 10.81
102a -4.9315 116a 0.9856 8.3
104a -4.6046 110a 0.5920 3.23

13 singlet∆E (eV): 4.36Osc. strength : 6.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9315 106a -0.0725 2.56
102a -4.9315 110a 0.5920 1.55
103a -4.9263 113a 0.7829 1.27
103a -4.9263 115a 0.8921 2.37
103a -4.9263 116a 0.9856 1.4
104a -4.6046 110a 0.5920 82.05

14 singlet∆E (eV): 4.39Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 106a -0.0725 2.12
102a -4.9315 106a -0.0725 77.97
102a -4.9315 107a 0.1180 2.25
102a -4.9315 110a 0.5920 10.24
102a -4.9315 113a 0.7829 1.72
102a -4.9315 115a 0.8921 1.85
102a -4.9315 116a 0.9856 1.13

15 singlet∆E (eV): 4.42Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 107a 0.1180 2.46
101a -4.9435 108a 0.4028 1.32
101a -4.9435 109a 0.4182 1.18
103a -4.9263 108a 0.4028 5.07
103a -4.9263 109a 0.4182 3.7
103a -4.9263 113a 0.7829 2.45
104a -4.6046 107a 0.1180 11.74
104a -4.6046 108a 0.4028 21.47
104a -4.6046 109a 0.4182 29.53
104a -4.6046 111a 0.6394 5.14

16 singlet∆E (eV): 4.46Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 106a -0.0725 42.82
101a -4.9435 110a 0.5920 20.35
101a -4.9435 111a 0.6394 1.31
101a -4.9435 113a 0.7829 1.04
101a -4.9435 115a 0.8921 4.51
101a -4.9435 116a 0.9856 3
103a -4.9263 106a -0.0725 10.78
103a -4.9263 110a 0.5920 5.54
103a -4.9263 115a 0.8921 1.48
103a -4.9263 116a 0.9856 1.32

17 singlet∆E (eV): 4.53Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 107a 0.1180 3.95
101a -4.9435 108a 0.4028 1.77
103a -4.9263 107a 0.1180 12.58
103a -4.9263 108a 0.4028 5
103a -4.9263 109a 0.4182 1.07
104a -4.6046 108a 0.4028 31.2
104a -4.6046 111a 0.6394 31.1
104a -4.6046 114a 0.8510 4.25

18 singlet∆E (eV): 4.54Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 107a 0.1180 10.02
103a -4.9263 107a 0.1180 30.09
103a -4.9263 108a 0.4028 1.33
103a -4.9263 109a 0.4182 1.18
103a -4.9263 114a 0.8510 2.1
104a -4.6046 108a 0.4028 1.91
104a -4.6046 109a 0.4182 26.27
104a -4.6046 111a 0.6394 16.88
104a -4.6046 114a 0.8510 1.68

19 singlet∆E (eV): 4.58Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 107a 0.1180 1.68
101a -4.9435 108a 0.4028 2.16
101a -4.9435 109a 0.4182 1.74
103a -4.9263 108a 0.4028 5.22
103a -4.9263 109a 0.4182 5.53
103a -4.9263 110a 0.5920 1.78
104a -4.6046 109a 0.4182 5.49
104a -4.6046 111a 0.6394 22.64
104a -4.6046 113a 0.7829 3.25
104a -4.6046 114a 0.8510 24.75

20 singlet∆E (eV): 4.63Osc. strength : 9.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9651 110a 0.5920 1.08
101a -4.9435 109a 0.4182 1.23
101a -4.9435 110a 0.5920 3.23
103a -4.9263 107a 0.1180 1.24
103a -4.9263 108a 0.4028 1.46
103a -4.9263 109a 0.4182 5.53
103a -4.9263 110a 0.5920 8.68
103a -4.9263 112a 0.7079 2.19
103a -4.9263 114a 0.8510 1.02
103a -4.9263 117a 1.0937 1.52

21 singlet∆E (eV): 4.66Osc. strength : 6.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 107a 0.1180 2.53
101a -4.9435 108a 0.4028 2.7
101a -4.9435 110a 0.5920 1.33
101a -4.9435 111a 0.6394 1.29
103a -4.9263 107a 0.1180 1.85
103a -4.9263 108a 0.4028 2.63
103a -4.9263 110a 0.5920 10.09
103a -4.9263 114a 0.8510 1.72
104a -4.6046 111a 0.6394 13.52
104a -4.6046 112a 0.7079 2.98

22 singlet∆E (eV): 4.68Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 107a 0.1180 2.85
101a -4.9435 108a 0.4028 3.21
101a -4.9435 110a 0.5920 1.04
101a -4.9435 114a 0.8510 1.08
102a -4.9315 107a 0.1180 37.36
102a -4.9315 108a 0.4028 1.53
102a -4.9315 109a 0.4182 14.81
102a -4.9315 113a 0.7829 11.45
102a -4.9315 114a 0.8510 7.04
102a -4.9315 115a 0.8921 2.49

23 singlet∆E (eV): 4.69Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 107a 0.1180 28.99
101a -4.9435 108a 0.4028 9
101a -4.9435 110a 0.5920 2.35
101a -4.9435 111a 0.6394 3.62
101a -4.9435 114a 0.8510 10.26
101a -4.9435 116a 0.9856 2.05
101a -4.9435 121a 1.2999 1.28
102a -4.9315 107a 0.1180 3.54
102a -4.9315 108a 0.4028 2.18
102a -4.9315 109a 0.4182 4.49

24 singlet∆E (eV): 4.72Osc. strength : 6.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 110a 0.5920 1.15
100a -5.6603 105a -0.2060 1.93
101a -4.9435 109a 0.4182 2.63
101a -4.9435 110a 0.5920 2.99
101a -4.9435 115a 0.8921 1.09
103a -4.9263 108a 0.4028 4.47
103a -4.9263 109a 0.4182 2.89
103a -4.9263 110a 0.5920 14.83
103a -4.9263 111a 0.6394 1.35
103a -4.9263 115a 0.8921 2.06

25 singlet∆E (eV): 4.77Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9651 105a -0.2060 1.48
100a -5.6603 105a -0.2060 60.41
103a -4.9263 109a 0.4182 1.19
103a -4.9263 114a 0.8510 1.63
104a -4.6046 105a -0.2060 1.44
104a -4.6046 108a 0.4028 1.66
104a -4.6046 112a 0.7079 2.13
104a -4.6046 113a 0.7829 1.11
104a -4.6046 116a 0.9856 4.23
104a -4.6046 117a 1.0937 9.93

26 singlet∆E (eV): 4.79Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 105a -0.2060 26.6
103a -4.9263 109a 0.4182 1.19
103a -4.9263 111a 0.6394 1.83
103a -4.9263 114a 0.8510 1.46
103a -4.9263 115a 0.8921 1.15
104a -4.6046 108a 0.4028 2.38
104a -4.6046 109a 0.4182 1.03
104a -4.6046 112a 0.7079 25.41
104a -4.6046 114a 0.8510 1.35
104a -4.6046 115a 0.8921 2.52

27 singlet∆E (eV): 4.82Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 110a 0.5920 1.41
100a -5.6603 105a -0.2060 4.82
101a -4.9435 108a 0.4028 1.06
103a -4.9263 108a 0.4028 2.29
103a -4.9263 113a 0.7829 1.87
103a -4.9263 114a 0.8510 1.74
103a -4.9263 115a 0.8921 1.3
103a -4.9263 116a 0.9856 2.52
104a -4.6046 109a 0.4182 1.99
104a -4.6046 112a 0.7079 38.68

28 singlet∆E (eV): 4.84Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 108a 0.4028 7.29
101a -4.9435 111a 0.6394 3.22
102a -4.9315 108a 0.4028 1.95
103a -4.9263 108a 0.4028 26.8
103a -4.9263 111a 0.6394 13.49
104a -4.6046 109a 0.4182 1.53
104a -4.6046 112a 0.7079 7.54
104a -4.6046 114a 0.8510 19.29
104a -4.6046 118a 1.1098 4.16
104a -4.6046 120a 1.2721 1.66

29 singlet∆E (eV): 4.84Osc. strength : 8.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 108a 0.4028 2.55
102a -4.9315 108a 0.4028 59.68
102a -4.9315 109a 0.4182 3.99
102a -4.9315 112a 0.7079 2.19
102a -4.9315 113a 0.7829 3.9
102a -4.9315 114a 0.8510 5.11
102a -4.9315 115a 0.8921 4.68
102a -4.9315 116a 0.9856 1.22
102a -4.9315 117a 1.0937 6.85
102a -4.9315 118a 1.1098 2.71

30 singlet∆E (eV): 4.88Osc. strength : 9.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 109a 0.4182 3.24
103a -4.9263 107a 0.1180 1.14
103a -4.9263 108a 0.4028 2.92
103a -4.9263 109a 0.4182 55.27
103a -4.9263 112a 0.7079 1.44
103a -4.9263 113a 0.7829 2.46
103a -4.9263 114a 0.8510 3.15
103a -4.9263 119a 1.2548 1.51
104a -4.6046 112a 0.7079 1.19
104a -4.6046 113a 0.7829 5.87

31 singlet∆E (eV): 4.89Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 108a 0.4028 3.43
101a -4.9435 109a 0.4182 55.96
101a -4.9435 111a 0.6394 1.3
101a -4.9435 112a 0.7079 3.75
101a -4.9435 113a 0.7829 2.55
101a -4.9435 114a 0.8510 3.13
101a -4.9435 118a 1.1098 1.12
102a -4.9315 109a 0.4182 1.11
103a -4.9263 110a 0.5920 1.04
103a -4.9263 111a 0.6394 1.09

32 singlet∆E (eV): 4.90Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 106a -0.0725 26.08
101a -4.9435 108a 0.4028 1.43
101a -4.9435 109a 0.4182 4.43
101a -4.9435 111a 0.6394 3.93
101a -4.9435 116a 0.9856 2.51
103a -4.9263 108a 0.4028 2.53
103a -4.9263 111a 0.6394 18.82
103a -4.9263 112a 0.7079 1.16
103a -4.9263 114a 0.8510 2.45
103a -4.9263 115a 0.8921 8.32

33 singlet∆E (eV): 4.90Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 106a -0.0725 45.93
101a -4.9435 109a 0.4182 2.02
101a -4.9435 110a 0.5920 2.37
101a -4.9435 112a 0.7079 1.46
101a -4.9435 114a 0.8510 1.15
101a -4.9435 115a 0.8921 3.39
101a -4.9435 116a 0.9856 4.4
101a -4.9435 117a 1.0937 2.14
103a -4.9263 108a 0.4028 1.42
103a -4.9263 110a 0.5920 6.67

34 singlet∆E (eV): 4.91Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 109a 0.4182 1.01
101a -4.9435 110a 0.5920 4.29
101a -4.9435 111a 0.6394 1.32
101a -4.9435 112a 0.7079 1.33
101a -4.9435 114a 0.8510 1.6
101a -4.9435 115a 0.8921 9.73
101a -4.9435 116a 0.9856 11.46
101a -4.9435 117a 1.0937 4.9
101a -4.9435 121a 1.2999 1.76
103a -4.9263 108a 0.4028 1.42

35 singlet∆E (eV): 4.92Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 106a -0.0725 16.62
101a -4.9435 108a 0.4028 1.19
101a -4.9435 110a 0.5920 2.09
101a -4.9435 111a 0.6394 3.58
101a -4.9435 112a 0.7079 1.88
101a -4.9435 114a 0.8510 4.23
101a -4.9435 115a 0.8921 6.54
101a -4.9435 116a 0.9856 3.18
101a -4.9435 117a 1.0937 2.04
101a -4.9435 121a 1.2999 1.07

36 singlet∆E (eV): 4.94Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 106a -0.0725 1.15
101a -4.9435 107a 0.1180 1.28
101a -4.9435 108a 0.4028 11.47
101a -4.9435 111a 0.6394 17.22
101a -4.9435 116a 0.9856 1.2
101a -4.9435 118a 1.1098 1.2
102a -4.9315 108a 0.4028 4.59
102a -4.9315 111a 0.6394 18.6
102a -4.9315 112a 0.7079 1.87
102a -4.9315 114a 0.8510 5.55

37 singlet∆E (eV): 4.94Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 107a 0.1180 1.63
101a -4.9435 108a 0.4028 8.77
101a -4.9435 109a 0.4182 3.06
101a -4.9435 110a 0.5920 1.27
101a -4.9435 111a 0.6394 13.41
101a -4.9435 114a 0.8510 3.66
101a -4.9435 118a 1.1098 2.55
101a -4.9435 120a 1.2721 1.48
102a -4.9315 108a 0.4028 7.51
102a -4.9315 111a 0.6394 19.95

38 singlet∆E (eV): 4.99Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9315 107a 0.1180 6.49
102a -4.9315 109a 0.4182 30.24
102a -4.9315 113a 0.7829 15.59
102a -4.9315 114a 0.8510 8.64
102a -4.9315 115a 0.8921 9.14
102a -4.9315 117a 1.0937 1.09
102a -4.9315 119a 1.2548 18.47
102a -4.9315 121a 1.2999 1.25
102a -4.9315 126a 1.9124 1.71

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.0333 105a -0.2060 12.8
99a -5.9651 105a -0.2060 42.38
100a -5.6603 110a 0.5920 2.86
101a -4.9435 115a 0.8921 2.21
101a -4.9435 116a 0.9856 1.37
102a -4.9315 117a 1.0937 1.21
103a -4.9263 105a -0.2060 1.04
103a -4.9263 111a 0.6394 1.4
103a -4.9263 113a 0.7829 5.39
103a -4.9263 115a 0.8921 8.97

40 singlet∆E (eV): 5.02Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.0333 105a -0.2060 8.76
99a -5.9651 105a -0.2060 26.34
100a -5.6603 106a -0.0725 1.13
100a -5.6603 110a 0.5920 3.14
101a -4.9435 111a 0.6394 1.27
101a -4.9435 114a 0.8510 1.42
101a -4.9435 115a 0.8921 2.84
101a -4.9435 116a 0.9856 1.69
102a -4.9315 111a 0.6394 3.81
102a -4.9315 115a 0.8921 1.37

41 singlet∆E (eV): 5.04Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 111a 0.6394 1.28
101a -4.9435 112a 0.7079 1.07
101a -4.9435 121a 1.2999 1.72
102a -4.9315 108a 0.4028 2.97
102a -4.9315 111a 0.6394 29.01
102a -4.9315 115a 0.8921 5.95
102a -4.9315 116a 0.9856 6.02
102a -4.9315 117a 1.0937 17.23
102a -4.9315 122a 1.4359 2.51
103a -4.9263 113a 0.7829 2.72

42 singlet∆E (eV): 5.05Osc. strength : 7.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.0333 105a -0.2060 2.89
99a -5.9651 106a -0.0725 1.39
100a -5.6603 107a 0.1180 11.14
101a -4.9435 108a 0.4028 2.33
101a -4.9435 111a 0.6394 7.39
101a -4.9435 113a 0.7829 3.02
101a -4.9435 114a 0.8510 2.02
101a -4.9435 115a 0.8921 1.79
101a -4.9435 116a 0.9856 2.53
101a -4.9435 117a 1.0937 1.22

43 singlet∆E (eV): 5.06Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 106a -0.0725 2.2
94a -6.4856 105a -0.2060 1.25
96a -6.2131 105a -0.2060 11.24
96a -6.2131 106a -0.0725 2.97
97a -6.1408 105a -0.2060 2.14
98a -6.0333 105a -0.2060 18.02
99a -5.9651 105a -0.2060 4.87
100a -5.6603 106a -0.0725 1.12
100a -5.6603 107a 0.1180 9.53
101a -4.9435 111a 0.6394 5.78

44 singlet∆E (eV): 5.06Osc. strength : 9.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 106a -0.0725 2.69
94a -6.4856 105a -0.2060 1.33
96a -6.2131 105a -0.2060 14.6
96a -6.2131 106a -0.0725 1.59
97a -6.1408 105a -0.2060 2.85
98a -6.0333 105a -0.2060 13.59
98a -6.0333 106a -0.0725 2.3
99a -5.9651 105a -0.2060 5.1
99a -5.9651 106a -0.0725 1.89
100a -5.6603 107a 0.1180 8.49

45 singlet∆E (eV): 5.08Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 107a 0.1180 14.26
100a -5.6603 109a 0.4182 1.63
101a -4.9435 111a 0.6394 5.51
101a -4.9435 114a 0.8510 1.11
101a -4.9435 115a 0.8921 2.61
101a -4.9435 116a 0.9856 3.66
103a -4.9263 112a 0.7079 2.08
103a -4.9263 113a 0.7829 8.21
103a -4.9263 115a 0.8921 5.01
103a -4.9263 116a 0.9856 3.18

46 singlet∆E (eV): 5.10Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 107a 0.1180 28.25
101a -4.9435 111a 0.6394 2.23
101a -4.9435 114a 0.8510 5.11
102a -4.9315 111a 0.6394 1.36
103a -4.9263 109a 0.4182 1.4
103a -4.9263 114a 0.8510 8.18
103a -4.9263 115a 0.8921 2.52
104a -4.6046 113a 0.7829 4.86
104a -4.6046 114a 0.8510 2.02
104a -4.6046 115a 0.8921 3.84

47 singlet∆E (eV): 5.14Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 105a -0.2060 1.82
91a -7.2632 106a -0.0725 4.27
94a -6.4856 105a -0.2060 2.7
96a -6.2131 105a -0.2060 24.93
96a -6.2131 106a -0.0725 2.92
97a -6.1408 105a -0.2060 2.31
98a -6.0333 105a -0.2060 37.99
98a -6.0333 106a -0.0725 1.46
99a -5.9651 105a -0.2060 13.55
103a -4.9263 112a 0.7079 1.05

48 singlet∆E (eV): 5.15Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 106a -0.0725 1.49
97a -6.1408 106a -0.0725 1.04
98a -6.0333 106a -0.0725 20.58
99a -5.9651 106a -0.0725 57.66
100a -5.6603 107a 0.1180 1.24
103a -4.9263 106a -0.0725 1.26
103a -4.9263 112a 0.7079 1.32
103a -4.9263 113a 0.7829 1.28
104a -4.6046 118a 1.1098 1.71

49 singlet∆E (eV): 5.16Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 105a -0.2060 1.11
98a -6.0333 107a 0.1180 1.12
99a -5.9651 106a -0.0725 4
100a -5.6603 107a 0.1180 3.39
100a -5.6603 109a 0.4182 1.17
101a -4.9435 111a 0.6394 1.2
101a -4.9435 112a 0.7079 2.65
101a -4.9435 114a 0.8510 2.46
101a -4.9435 115a 0.8921 1.3
101a -4.9435 116a 0.9856 3.4

50 singlet∆E (eV): 5.18Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 113a 0.7829 1.36
102a -4.9315 111a 0.6394 1.85
103a -4.9263 109a 0.4182 1.43
103a -4.9263 111a 0.6394 1.8
103a -4.9263 112a 0.7079 46.13
103a -4.9263 114a 0.8510 11.36
103a -4.9263 115a 0.8921 4.7
103a -4.9263 117a 1.0937 1.17
104a -4.6046 116a 0.9856 1.51
104a -4.6046 117a 1.0937 4.38

51 singlet∆E (eV): 5.19Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 109a 0.4182 5.91
101a -4.9435 112a 0.7079 28.95
101a -4.9435 113a 0.7829 7.52
101a -4.9435 114a 0.8510 6.03
101a -4.9435 115a 0.8921 1.05
101a -4.9435 116a 0.9856 2.38
101a -4.9435 123a 1.5425 1.33
102a -4.9315 112a 0.7079 8.24
102a -4.9315 114a 0.8510 2.29
103a -4.9263 109a 0.4182 1.64

52 singlet∆E (eV): 5.19Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.0333 106a -0.0725 1.04
99a -5.9651 106a -0.0725 1
100a -5.6603 110a 0.5920 1.51
101a -4.9435 109a 0.4182 2.56
101a -4.9435 111a 0.6394 3.51
101a -4.9435 112a 0.7079 12.97
101a -4.9435 113a 0.7829 1.45
101a -4.9435 114a 0.8510 1.52
101a -4.9435 116a 0.9856 3.65
103a -4.9263 111a 0.6394 1.22

53 singlet∆E (eV): 5.19Osc. strength : 5.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9435 112a 0.7079 3.78
101a -4.9435 114a 0.8510 1.27
101a -4.9435 116a 0.9856 1.11
101a -4.9435 117a 1.0937 1.05
102a -4.9315 108a 0.4028 5.12
102a -4.9315 109a 0.4182 1.37
102a -4.9315 110a 0.5920 4.05
102a -4.9315 111a 0.6394 1.16
102a -4.9315 112a 0.7079 26.5
102a -4.9315 113a 0.7829 9.58

54 singlet∆E (eV): 5.20Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.0333 106a -0.0725 5.4
99a -5.9651 107a 0.1180 1.25
101a -4.9435 112a 0.7079 1.16
101a -4.9435 113a 0.7829 1.48
101a -4.9435 115a 0.8921 1.01
101a -4.9435 117a 1.0937 4.02
102a -4.9315 112a 0.7079 7.71
102a -4.9315 113a 0.7829 1.21
102a -4.9315 114a 0.8510 2.33
102a -4.9315 115a 0.8921 1.23

55 singlet∆E (eV): 5.22Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 106a -0.0725 1.02
97a -6.1408 105a -0.2060 9.44
97a -6.1408 106a -0.0725 1.37
98a -6.0333 106a -0.0725 49.17
99a -5.9651 106a -0.0725 21.18
99a -5.9651 107a 0.1180 2.04
103a -4.9263 113a 0.7829 2.16
103a -4.9263 117a 1.0937 1.12
104a -4.6046 119a 1.2548 1.49
104a -4.6046 121a 1.2999 1.95

56 singlet∆E (eV): 5.24Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 105a -0.2060 9.57
97a -6.1408 106a -0.0725 2.08
98a -6.0333 107a 0.1180 6.17
99a -5.9651 107a 0.1180 11.81
100a -5.6603 108a 0.4028 6.52
100a -5.6603 109a 0.4182 4.12
101a -4.9435 112a 0.7079 1.74
101a -4.9435 115a 0.8921 1.34
101a -4.9435 117a 1.0937 1.98
103a -4.9263 112a 0.7079 1.01

57 singlet∆E (eV): 5.25Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 105a -0.2060 1.67
97a -6.1408 105a -0.2060 15.56
97a -6.1408 106a -0.0725 1.28
98a -6.0333 106a -0.0725 1.7
98a -6.0333 107a 0.1180 1.38
102a -4.9315 108a 0.4028 1.04
102a -4.9315 110a 0.5920 12.75
102a -4.9315 112a 0.7079 17.71
102a -4.9315 113a 0.7829 7.58
102a -4.9315 115a 0.8921 14.42

58 singlet∆E (eV): 5.25Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 105a -0.2060 1.67
99a -5.9651 107a 0.1180 4.64
101a -4.9435 110a 0.5920 18.58
101a -4.9435 112a 0.7079 6.27
101a -4.9435 113a 0.7829 8.61
101a -4.9435 114a 0.8510 2.18
101a -4.9435 115a 0.8921 11.73
101a -4.9435 116a 0.9856 9.89
103a -4.9263 110a 0.5920 5.45
103a -4.9263 112a 0.7079 1.34

59 singlet∆E (eV): 5.26Osc. strength : 8.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 105a -0.2060 2.94
97a -6.1408 105a -0.2060 29.05
97a -6.1408 106a -0.0725 1.02
98a -6.0333 106a -0.0725 2.68
99a -5.9651 106a -0.0725 1.27
99a -5.9651 107a 0.1180 1.34
101a -4.9435 112a 0.7079 2.55
101a -4.9435 117a 1.0937 1.35
102a -4.9315 110a 0.5920 7.27
102a -4.9315 112a 0.7079 8.29

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 105a -0.2060 1.06
97a -6.1408 105a -0.2060 11.46
98a -6.0333 106a -0.0725 1
99a -5.9651 106a -0.0725 1.73
99a -5.9651 107a 0.1180 12.98
100a -5.6603 108a 0.4028 1.32
100a -5.6603 109a 0.4182 2.73
101a -4.9435 110a 0.5920 2.34
101a -4.9435 113a 0.7829 2.64
101a -4.9435 115a 0.8921 2.53

61 singlet∆E (eV): 5.27Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 105a -0.2060 6.05
98a -6.0333 107a 0.1180 5.59
99a -5.9651 106a -0.0725 1.13
99a -5.9651 107a 0.1180 14.67
99a -5.9651 109a 0.4182 1.07
100a -5.6603 111a 0.6394 3.16
101a -4.9435 110a 0.5920 1.26
101a -4.9435 115a 0.8921 3.87
101a -4.9435 116a 0.9856 2.19
103a -4.9263 113a 0.7829 5.34

62 singlet∆E (eV): 5.29Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 105a -0.2060 3.9
97a -6.1408 108a 0.4028 1.15
98a -6.0333 107a 0.1180 20.77
98a -6.0333 109a 0.4182 1.27
99a -5.9651 107a 0.1180 7.53
99a -5.9651 109a 0.4182 2.07
100a -5.6603 108a 0.4028 6.31
101a -4.9435 113a 0.7829 1.09
103a -4.9263 113a 0.7829 3.77
103a -4.9263 116a 0.9856 1.33

63 singlet∆E (eV): 5.34Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 106a -0.0725 2.23
99a -5.9651 107a 0.1180 6.58
100a -5.6603 108a 0.4028 1.51
101a -4.9435 114a 0.8510 1.2
101a -4.9435 118a 1.1098 2.02
102a -4.9315 111a 0.6394 2.82
102a -4.9315 112a 0.7079 4.13
102a -4.9315 114a 0.8510 14.45
102a -4.9315 115a 0.8921 1.04
102a -4.9315 117a 1.0937 4.35

64 singlet∆E (eV): 5.35Osc. strength : 7.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.9651 107a 0.1180 2.6
101a -4.9435 118a 1.1098 1.25
102a -4.9315 110a 0.5920 1.43
102a -4.9315 111a 0.6394 4.35
102a -4.9315 112a 0.7079 8.02
102a -4.9315 113a 0.7829 2.08
102a -4.9315 114a 0.8510 26.9
102a -4.9315 115a 0.8921 3.07
102a -4.9315 117a 1.0937 8.26
102a -4.9315 118a 1.1098 1.12

65 singlet∆E (eV): 5.36Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 106a -0.0725 4.93
97a -6.1408 107a 0.1180 3.23
101a -4.9435 110a 0.5920 1.19
101a -4.9435 112a 0.7079 11.84
101a -4.9435 113a 0.7829 32.39
101a -4.9435 114a 0.8510 1.61
101a -4.9435 115a 0.8921 14.19
102a -4.9315 113a 0.7829 1.19
103a -4.9263 112a 0.7079 2.14
103a -4.9263 113a 0.7829 7.41

66 singlet∆E (eV): 5.36Osc. strength : 9.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 106a -0.0725 1.14
97a -6.1408 107a 0.1180 6.2
98a -6.0333 107a 0.1180 8.87
99a -5.9651 108a 0.4028 1.01
100a -5.6603 108a 0.4028 2.1
100a -5.6603 109a 0.4182 3.96
100a -5.6603 110a 0.5920 1.12
101a -4.9435 112a 0.7079 2.11
101a -4.9435 114a 0.8510 6.3
101a -4.9435 115a 0.8921 1.86

67 singlet∆E (eV): 5.37Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 105a -0.2060 1.71
97a -6.1408 105a -0.2060 1.49
97a -6.1408 106a -0.0725 52.23
97a -6.1408 107a 0.1180 7.14
97a -6.1408 108a 0.4028 2.01
99a -5.9651 108a 0.4028 1.31
101a -4.9435 113a 0.7829 6.65
101a -4.9435 115a 0.8921 1.02
104a -4.6046 121a 1.2999 1.92
104a -4.6046 122a 1.4359 2.51

68 singlet∆E (eV): 5.40Osc. strength : 8.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 105a -0.2060 1.66
92a -6.9562 105a -0.2060 2.89
95a -6.4191 110a 0.5920 1.03
96a -6.2131 105a -0.2060 10.67
96a -6.2131 106a -0.0725 35.73
96a -6.2131 110a 0.5920 1.4
101a -4.9435 114a 0.8510 1.02
102a -4.9315 112a 0.7079 1.38
102a -4.9315 113a 0.7829 5.26
102a -4.9315 116a 0.9856 9.49

69 singlet∆E (eV): 5.40Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 1.36
96a -6.2131 105a -0.2060 4.98
96a -6.2131 106a -0.0725 13.86
101a -4.9435 116a 0.9856 1.03
102a -4.9315 109a 0.4182 2.12
102a -4.9315 110a 0.5920 2.49
102a -4.9315 112a 0.7079 3.59
102a -4.9315 113a 0.7829 11.73
102a -4.9315 115a 0.8921 1.49
102a -4.9315 116a 0.9856 26.2

70 singlet∆E (eV): 5.41Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 106a -0.0725 9.01
97a -6.1408 107a 0.1180 6.84
98a -6.0333 107a 0.1180 1.1
100a -5.6603 110a 0.5920 1.46
100a -5.6603 111a 0.6394 2.12
101a -4.9435 113a 0.7829 2.06
101a -4.9435 117a 1.0937 2.29
101a -4.9435 118a 1.1098 3.41
103a -4.9263 113a 0.7829 2.78
103a -4.9263 117a 1.0937 6.68

71 singlet∆E (eV): 5.43Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 106a -0.0725 3.64
97a -6.1408 107a 0.1180 16.62
97a -6.1408 108a 0.4028 2.67
98a -6.0333 107a 0.1180 1.04
98a -6.0333 108a 0.4028 1.13
99a -5.9651 108a 0.4028 1.29
100a -5.6603 108a 0.4028 1.13
101a -4.9435 108a 0.4028 1.33
101a -4.9435 114a 0.8510 4.52
101a -4.9435 117a 1.0937 4.52

72 singlet∆E (eV): 5.43Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 106a -0.0725 4.91
97a -6.1408 106a -0.0725 7.61
97a -6.1408 107a 0.1180 20.42
97a -6.1408 108a 0.4028 2.88
98a -6.0333 107a 0.1180 2.2
98a -6.0333 108a 0.4028 2.01
99a -5.9651 108a 0.4028 1.61
100a -5.6603 110a 0.5920 1.21
101a -4.9435 108a 0.4028 1.15
101a -4.9435 114a 0.8510 7.44

73 singlet∆E (eV): 5.46Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1408 106a -0.0725 2.01
100a -5.6603 110a 0.5920 6.64
100a -5.6603 111a 0.6394 1.74
100a -5.6603 114a 0.8510 1.26
101a -4.9435 112a 0.7079 1.92
101a -4.9435 114a 0.8510 1.73
101a -4.9435 115a 0.8921 1.28
101a -4.9435 117a 1.0937 3.86
101a -4.9435 118a 1.1098 4.31
101a -4.9435 119a 1.2548 1.13

74 singlet∆E (eV): 5.48Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 110a 0.5920 2.65
95a -6.4191 115a 0.8921 1.12
96a -6.2131 110a 0.5920 4.01
100a -5.6603 108a 0.4028 1.59
102a -4.9315 111a 0.6394 1.23
102a -4.9315 113a 0.7829 1.65
102a -4.9315 115a 0.8921 4.44
102a -4.9315 116a 0.9856 13.05
102a -4.9315 117a 1.0937 4.21
102a -4.9315 118a 1.1098 28.87

75 singlet∆E (eV): 5.49Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 106a -0.0725 5.36
94a -6.4856 110a 0.5920 11.09
95a -6.4191 105a -0.2060 5.12
95a -6.4191 106a -0.0725 5.81
95a -6.4191 110a 0.5920 2.16
95a -6.4191 113a 0.7829 1.72
95a -6.4191 115a 0.8921 7.57
95a -6.4191 116a 0.9856 4.02
96a -6.2131 105a -0.2060 1.82
96a -6.2131 106a -0.0725 1.48

76 singlet∆E (eV): 5.49Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 105a -0.2060 1.04
94a -6.4856 110a 0.5920 1.31
94a -6.4856 113a 0.7829 1.34
94a -6.4856 115a 0.8921 4.45
94a -6.4856 116a 0.9856 2.58
95a -6.4191 105a -0.2060 1.38
95a -6.4191 106a -0.0725 8.91
95a -6.4191 110a 0.5920 25.72
96a -6.2131 110a 0.5920 2.48
96a -6.2131 113a 0.7829 1.1

77 singlet∆E (eV): 5.50Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 110a 0.5920 1.14
95a -6.4191 110a 0.5920 2.33
96a -6.2131 107a 0.1180 1.21
96a -6.2131 110a 0.5920 2.05
100a -5.6603 108a 0.4028 9.93
100a -5.6603 109a 0.4182 6.47
100a -5.6603 110a 0.5920 9.34
101a -4.9435 121a 1.2999 1.78
102a -4.9315 115a 0.8921 3.81
102a -4.9315 116a 0.9856 4.18

78 singlet∆E (eV): 5.51Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.0333 107a 0.1180 3.11
100a -5.6603 108a 0.4028 8.92
100a -5.6603 109a 0.4182 1.22
100a -5.6603 110a 0.5920 28.11
101a -4.9435 112a 0.7079 1.03
101a -4.9435 116a 0.9856 2.87
101a -4.9435 117a 1.0937 4.69
101a -4.9435 118a 1.1098 5.53
101a -4.9435 121a 1.2999 3.73
103a -4.9263 115a 0.8921 2.01

79 singlet∆E (eV): 5.51Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4191 105a -0.2060 1.08
95a -6.4191 106a -0.0725 1.08
95a -6.4191 110a 0.5920 3
96a -6.2131 107a 0.1180 1.21
98a -6.0333 107a 0.1180 3.42
99a -5.9651 107a 0.1180 1.46
99a -5.9651 110a 0.5920 2.63
100a -5.6603 108a 0.4028 9.19
100a -5.6603 110a 0.5920 4.34
100a -5.6603 111a 0.6394 1.73

80 singlet∆E (eV): 5.53Osc. strength : 8.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 108a 0.4028 3.52
100a -5.6603 109a 0.4182 1.32
100a -5.6603 110a 0.5920 3.99
101a -4.9435 116a 0.9856 1.9
101a -4.9435 117a 1.0937 8.38
101a -4.9435 118a 1.1098 1.31
101a -4.9435 121a 1.2999 8.01
101a -4.9435 123a 1.5425 1.05
102a -4.9315 111a 0.6394 1
102a -4.9315 115a 0.8921 2.07

81 singlet∆E (eV): 5.53Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 107a 0.1180 8.29
98a -6.0333 107a 0.1180 7.59
99a -5.9651 107a 0.1180 3.75
100a -5.6603 108a 0.4028 5.84
100a -5.6603 109a 0.4182 4.46
100a -5.6603 110a 0.5920 2.96
101a -4.9435 111a 0.6394 1.29
101a -4.9435 113a 0.7829 1.64
101a -4.9435 116a 0.9856 2.09
101a -4.9435 117a 1.0937 9.98

82 singlet∆E (eV): 5.54Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 108a 0.4028 5.91
100a -5.6603 115a 0.8921 1.24
101a -4.9435 118a 1.1098 3.15
101a -4.9435 119a 1.2548 5.09
101a -4.9435 120a 1.2721 1.72
103a -4.9263 117a 1.0937 1.38
103a -4.9263 119a 1.2548 13.82
103a -4.9263 120a 1.2721 3.75
103a -4.9263 121a 1.2999 8.17
103a -4.9263 122a 1.4359 8.47

83 singlet∆E (eV): 5.55Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 107a 0.1180 3.05
98a -6.0333 107a 0.1180 9.77
99a -5.9651 107a 0.1180 3.19
100a -5.6603 107a 0.1180 1.12
100a -5.6603 109a 0.4182 35.76
100a -5.6603 110a 0.5920 1.16
100a -5.6603 111a 0.6394 1.15
101a -4.9435 117a 1.0937 1.14
101a -4.9435 121a 1.2999 6.04
102a -4.9315 117a 1.0937 2.07

84 singlet∆E (eV): 5.55Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4191 105a -0.2060 6
96a -6.2131 107a 0.1180 5.84
99a -5.9651 110a 0.5920 1.83
100a -5.6603 108a 0.4028 6.99
100a -5.6603 109a 0.4182 4.93
101a -4.9435 117a 1.0937 1.87
101a -4.9435 118a 1.1098 3.14
102a -4.9315 116a 0.9856 1.85
102a -4.9315 118a 1.1098 9.02
102a -4.9315 120a 1.2721 9.7

85 singlet∆E (eV): 5.56Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 105a -0.2060 22.92
95a -6.4191 105a -0.2060 54.01
95a -6.4191 106a -0.0725 1.6
95a -6.4191 110a 0.5920 1.01
96a -6.2131 105a -0.2060 1.89
100a -5.6603 109a 0.4182 1.74
102a -4.9315 120a 1.2721 2.2
102a -4.9315 121a 1.2999 1.1

86 singlet∆E (eV): 5.57Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 105a -0.2060 4.66
94a -6.4856 109a 0.4182 1.04
95a -6.4191 105a -0.2060 3.08
96a -6.2131 107a 0.1180 23.38
98a -6.0333 107a 0.1180 3.4
99a -5.9651 108a 0.4028 1.02
99a -5.9651 110a 0.5920 8.36
100a -5.6603 108a 0.4028 4.31
100a -5.6603 109a 0.4182 3.48
100a -5.6603 111a 0.6394 3.31

87 singlet∆E (eV): 5.59Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 105a -0.2060 26.34
95a -6.4191 105a -0.2060 15.74
96a -6.2131 105a -0.2060 2.21
96a -6.2131 106a -0.0725 4.67
96a -6.2131 107a 0.1180 3.06
96a -6.2131 110a 0.5920 1
99a -5.9651 110a 0.5920 4.73
100a -5.6603 109a 0.4182 2.21
100a -5.6603 111a 0.6394 2.5
100a -5.6603 115a 0.8921 1.86

88 singlet∆E (eV): 5.60Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 105a -0.2060 19.14
95a -6.4191 105a -0.2060 6.92
96a -6.2131 105a -0.2060 1.55
96a -6.2131 106a -0.0725 2.44
96a -6.2131 107a 0.1180 23.53
99a -5.9651 110a 0.5920 3.55
102a -4.9315 120a 1.2721 4.53
102a -4.9315 121a 1.2999 2.63
102a -4.9315 122a 1.4359 1.29
103a -4.9263 119a 1.2548 2.51

89 singlet∆E (eV): 5.60Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 107a 0.1180 3.79
99a -5.9651 110a 0.5920 1.83
101a -4.9435 116a 0.9856 6.95
101a -4.9435 117a 1.0937 1.23
101a -4.9435 118a 1.1098 1.28
101a -4.9435 119a 1.2548 15.91
101a -4.9435 120a 1.2721 20.18
101a -4.9435 121a 1.2999 2.77
101a -4.9435 122a 1.4359 10.07
103a -4.9263 116a 0.9856 2.06

90 singlet∆E (eV): 5.62Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4191 107a 0.1180 2.97
96a -6.2131 107a 0.1180 5.96
96a -6.2131 109a 0.4182 1.08
99a -5.9651 110a 0.5920 5.74
100a -5.6603 111a 0.6394 4.43
100a -5.6603 115a 0.8921 4.42
100a -5.6603 116a 0.9856 1.22
101a -4.9435 119a 1.2548 1.87
101a -4.9435 120a 1.2721 1.32
102a -4.9315 120a 1.2721 3.59

91 singlet∆E (eV): 5.64Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.6603 108a 0.4028 5.66
100a -5.6603 111a 0.6394 1.32
101a -4.9435 118a 1.1098 6.68
101a -4.9435 120a 1.2721 3.14
101a -4.9435 121a 1.2999 2.74
103a -4.9263 118a 1.1098 7.22
103a -4.9263 119a 1.2548 1.64
103a -4.9263 120a 1.2721 20.44
103a -4.9263 121a 1.2999 2.62
103a -4.9263 122a 1.4359 2.45

92 singlet∆E (eV): 5.66Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 107a 0.1180 4.26
96a -6.2131 109a 0.4182 1.19
97a -6.1408 110a 0.5920 2.19
99a -5.9651 107a 0.1180 1.05
99a -5.9651 109a 0.4182 3.04
99a -5.9651 110a 0.5920 1.01
99a -5.9651 115a 0.8921 1.31
100a -5.6603 111a 0.6394 14.35
100a -5.6603 113a 0.7829 1.2
100a -5.6603 117a 1.0937 1.21

93 singlet∆E (eV): 5.66Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 107a 0.1180 2.1
95a -6.4191 107a 0.1180 1.58
96a -6.2131 109a 0.4182 1.42
97a -6.1408 110a 0.5920 1.97
99a -5.9651 107a 0.1180 1.51
99a -5.9651 109a 0.4182 1.85
99a -5.9651 110a 0.5920 2.03
99a -5.9651 115a 0.8921 1.82
100a -5.6603 111a 0.6394 19.01
100a -5.6603 113a 0.7829 1.04

94 singlet∆E (eV): 5.67Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 106a -0.0725 1.32
92a -6.9562 105a -0.2060 10.83
93a -6.6665 105a -0.2060 27.37
94a -6.4856 105a -0.2060 1.11
94a -6.4856 106a -0.0725 5
94a -6.4856 107a 0.1180 3.28
95a -6.4191 105a -0.2060 1.12
95a -6.4191 107a 0.1180 2.74
95a -6.4191 108a 0.4028 1.49
96a -6.2131 106a -0.0725 3.55

95 singlet∆E (eV): 5.68Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 106a -0.0725 1.34
92a -6.9562 105a -0.2060 8.49
93a -6.6665 105a -0.2060 22.24
94a -6.4856 106a -0.0725 2.77
94a -6.4856 107a 0.1180 3.12
95a -6.4191 107a 0.1180 6.61
95a -6.4191 108a 0.4028 2.1
96a -6.2131 106a -0.0725 2.31
96a -6.2131 107a 0.1180 1.1
96a -6.2131 108a 0.4028 1.25

96 singlet∆E (eV): 5.70Osc. strength : 9.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 105a -0.2060 1.67
94a -6.4856 106a -0.0725 4.02
94a -6.4856 107a 0.1180 1.25
95a -6.4191 106a -0.0725 1.91
95a -6.4191 107a 0.1180 2.04
96a -6.2131 109a 0.4182 1.12
100a -5.6603 111a 0.6394 2.61
100a -5.6603 116a 0.9856 1.15
101a -4.9435 117a 1.0937 1.2
101a -4.9435 120a 1.2721 2.86

97 singlet∆E (eV): 5.71Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 106a -0.0725 1.34
94a -6.4856 107a 0.1180 1.51
95a -6.4191 107a 0.1180 2.53
97a -6.1408 107a 0.1180 1.3
98a -6.0333 108a 0.4028 2.56
99a -5.9651 108a 0.4028 4.22
99a -5.9651 109a 0.4182 1.1
99a -5.9651 110a 0.5920 2.35
100a -5.6603 111a 0.6394 1.81
100a -5.6603 114a 0.8510 2.5

98 singlet∆E (eV): 5.72Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 105a -0.2060 13.27
94a -6.4856 105a -0.2060 1.38
94a -6.4856 106a -0.0725 23.95
95a -6.4191 106a -0.0725 6.64
95a -6.4191 107a 0.1180 1.29
98a -6.0333 108a 0.4028 2.18
99a -5.9651 108a 0.4028 2.77
99a -5.9651 109a 0.4182 1.38
99a -5.9651 110a 0.5920 1.42
100a -5.6603 114a 0.8510 1.41

99 singlet∆E (eV): 5.73Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 105a -0.2060 5.41
94a -6.4856 106a -0.0725 10.28
95a -6.4191 106a -0.0725 5.58
95a -6.4191 107a 0.1180 4.03
98a -6.0333 108a 0.4028 11.88
98a -6.0333 109a 0.4182 2.41
99a -5.9651 108a 0.4028 14.33
99a -5.9651 109a 0.4182 3.87
100a -5.6603 114a 0.8510 8.47
101a -4.9435 120a 1.2721 1.29

100 singlet∆E (eV): 5.74Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 105a -0.2060 2.94
94a -6.4856 106a -0.0725 4.61
95a -6.4191 106a -0.0725 15.41
95a -6.4191 107a 0.1180 18.57
95a -6.4191 108a 0.4028 2.29
95a -6.4191 110a 0.5920 4.32
96a -6.2131 108a 0.4028 2.43
97a -6.1408 110a 0.5920 2.39
99a -5.9651 108a 0.4028 4.97
99a -5.9651 110a 0.5920 1.26

101 singlet∆E (eV): 5.74Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 107a 0.1180 2.11
95a -6.4191 106a -0.0725 15.78
95a -6.4191 107a 0.1180 3.29
95a -6.4191 110a 0.5920 1.96
96a -6.2131 109a 0.4182 1.74
98a -6.0333 108a 0.4028 1.72
99a -5.9651 110a 0.5920 1.69
100a -5.6603 113a 0.7829 1.66
101a -4.9435 118a 1.1098 2.91
101a -4.9435 120a 1.2721 2.74

102 singlet∆E (eV): 5.75Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 107a 0.1180 1.13
95a -6.4191 106a -0.0725 16.55
95a -6.4191 107a 0.1180 6.29
95a -6.4191 110a 0.5920 1.94
96a -6.2131 109a 0.4182 2.32
98a -6.0333 110a 0.5920 3.45
99a -5.9651 108a 0.4028 4.26
99a -5.9651 110a 0.5920 1.27
99a -5.9651 111a 0.6394 2.96
100a -5.6603 112a 0.7079 2.69

103 singlet∆E (eV): 5.76Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 105a -0.2060 2.83
94a -6.4856 106a -0.0725 3.9
94a -6.4856 107a 0.1180 4.21
96a -6.2131 110a 0.5920 1.11
97a -6.1408 107a 0.1180 3.35
97a -6.1408 110a 0.5920 1.12
98a -6.0333 108a 0.4028 2.16
99a -5.9651 108a 0.4028 1.53
99a -5.9651 115a 0.8921 1.23
100a -5.6603 115a 0.8921 1.2

104 singlet∆E (eV): 5.77Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 106a -0.0725 1.15
94a -6.4856 107a 0.1180 2.42
95a -6.4191 106a -0.0725 1.52
98a -6.0333 108a 0.4028 1.23
98a -6.0333 110a 0.5920 3.62
99a -5.9651 109a 0.4182 1.34
99a -5.9651 111a 0.6394 1.32
100a -5.6603 113a 0.7829 1.3
100a -5.6603 115a 0.8921 1.87
101a -4.9435 123a 1.5425 1.68

105 singlet∆E (eV): 5.78Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 1.13
93a -6.6665 106a -0.0725 1.06
94a -6.4856 106a -0.0725 2.27
94a -6.4856 107a 0.1180 2.51
95a -6.4191 106a -0.0725 2.35
95a -6.4191 110a 0.5920 1.37
96a -6.2131 109a 0.4182 1.55
98a -6.0333 109a 0.4182 4.27
98a -6.0333 110a 0.5920 12.81
99a -5.9651 108a 0.4028 4.07

106 singlet∆E (eV): 5.78Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 107a 0.1180 4.25
98a -6.0333 108a 0.4028 1.05
98a -6.0333 109a 0.4182 11.04
98a -6.0333 110a 0.5920 3.26
98a -6.0333 111a 0.6394 1.05
99a -5.9651 108a 0.4028 17.62
99a -5.9651 109a 0.4182 12.29
99a -5.9651 110a 0.5920 1.04
99a -5.9651 112a 0.7079 1.85
100a -5.6603 112a 0.7079 1.32

107 singlet∆E (eV): 5.79Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 3.18
92a -6.9562 106a -0.0725 3.56
93a -6.6665 105a -0.2060 2.37
93a -6.6665 106a -0.0725 9.66
95a -6.4191 106a -0.0725 3.82
95a -6.4191 110a 0.5920 1.14
97a -6.1408 110a 0.5920 1.8
98a -6.0333 110a 0.5920 5.47
99a -5.9651 107a 0.1180 1.23
99a -5.9651 108a 0.4028 2.55

108 singlet∆E (eV): 5.80Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 106a -0.0725 1.87
92a -6.9562 105a -0.2060 13.88
92a -6.9562 106a -0.0725 7.56
93a -6.6665 105a -0.2060 4.59
93a -6.6665 106a -0.0725 25.72
94a -6.4856 105a -0.2060 1.29
94a -6.4856 106a -0.0725 7.11
96a -6.2131 110a 0.5920 2.21
97a -6.1408 110a 0.5920 1.84
99a -5.9651 109a 0.4182 5.17

109 singlet∆E (eV): 5.81Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.0333 107a 0.1180 1.38
98a -6.0333 108a 0.4028 1.87
98a -6.0333 109a 0.4182 21.11
98a -6.0333 110a 0.5920 3.82
98a -6.0333 112a 0.7079 1.09
99a -5.9651 107a 0.1180 1.13
99a -5.9651 109a 0.4182 4.51
99a -5.9651 111a 0.6394 1.83
100a -5.6603 115a 0.8921 2.45
101a -4.9435 119a 1.2548 1.7

110 singlet∆E (eV): 5.82Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 1.34
94a -6.4856 107a 0.1180 2.2
98a -6.0333 108a 0.4028 2.56
98a -6.0333 109a 0.4182 1.64
98a -6.0333 110a 0.5920 2.39
99a -5.9651 109a 0.4182 1.9
99a -5.9651 111a 0.6394 4.87
100a -5.6603 114a 0.8510 1.73
101a -4.9435 117a 1.0937 1.91
101a -4.9435 118a 1.1098 2.08

111 singlet∆E (eV): 5.83Osc. strength : 5.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 4.3
93a -6.6665 105a -0.2060 3.21
93a -6.6665 106a -0.0725 6.51
94a -6.4856 106a -0.0725 1.04
94a -6.4856 107a 0.1180 4.88
96a -6.2131 108a 0.4028 1.49
97a -6.1408 108a 0.4028 1.88
97a -6.1408 110a 0.5920 1.76
98a -6.0333 111a 0.6394 8.92
98a -6.0333 114a 0.8510 1.59

112 singlet∆E (eV): 5.84Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 2.14
93a -6.6665 105a -0.2060 1
93a -6.6665 106a -0.0725 1.72
94a -6.4856 106a -0.0725 1.64
94a -6.4856 107a 0.1180 7.06
95a -6.4191 107a 0.1180 1.84
95a -6.4191 108a 0.4028 1.64
96a -6.2131 108a 0.4028 1.51
96a -6.2131 109a 0.4182 1.92
97a -6.1408 107a 0.1180 3.86

113 singlet∆E (eV): 5.84Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 1.07
93a -6.6665 106a -0.0725 1.61
97a -6.1408 107a 0.1180 1.37
98a -6.0333 109a 0.4182 1.58
98a -6.0333 111a 0.6394 6.44
99a -5.9651 108a 0.4028 1.84
99a -5.9651 109a 0.4182 3.91
99a -5.9651 110a 0.5920 4.88
99a -5.9651 111a 0.6394 5.63
100a -5.6603 112a 0.7079 4.16

114 singlet∆E (eV): 5.85Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 6.43
93a -6.6665 105a -0.2060 2.4
93a -6.6665 106a -0.0725 33.74
94a -6.4856 106a -0.0725 3.89
96a -6.2131 109a 0.4182 1.04
98a -6.0333 108a 0.4028 8.32
98a -6.0333 109a 0.4182 1.1
98a -6.0333 111a 0.6394 3.52
99a -5.9651 110a 0.5920 4.3
99a -5.9651 111a 0.6394 7.23

115 singlet∆E (eV): 5.86Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 1.47
93a -6.6665 105a -0.2060 1.04
93a -6.6665 106a -0.0725 1.86
94a -6.4856 106a -0.0725 2.75
94a -6.4856 107a 0.1180 2.01
94a -6.4856 110a 0.5920 2.97
95a -6.4191 107a 0.1180 2.6
96a -6.2131 108a 0.4028 1.6
97a -6.1408 110a 0.5920 3.32
98a -6.0333 107a 0.1180 1.05

116 singlet∆E (eV): 5.88Osc. strength : 6.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 106a -0.0725 1.73
94a -6.4856 110a 0.5920 1.03
94a -6.4856 115a 0.8921 1.22
94a -6.4856 116a 0.9856 1.08
95a -6.4191 115a 0.8921 1.42
95a -6.4191 116a 0.9856 1.6
95a -6.4191 117a 1.0937 5.09
96a -6.2131 108a 0.4028 2.36
96a -6.2131 114a 0.8510 1.37
96a -6.2131 115a 0.8921 4.65

117 singlet∆E (eV): 5.88Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 115a 0.8921 1.08
94a -6.4856 116a 0.9856 1.13
95a -6.4191 117a 1.0937 3.26
96a -6.2131 108a 0.4028 3.48
96a -6.2131 111a 0.6394 1.23
96a -6.2131 112a 0.7079 1.37
96a -6.2131 115a 0.8921 4.01
96a -6.2131 116a 0.9856 1.91
96a -6.2131 117a 1.0937 1.43
98a -6.0333 109a 0.4182 1.19

118 singlet∆E (eV): 5.89Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 110a 0.5920 1.53
95a -6.4191 115a 0.8921 2.31
95a -6.4191 116a 0.9856 1.52
96a -6.2131 109a 0.4182 1.02
96a -6.2131 110a 0.5920 1.4
96a -6.2131 116a 0.9856 2.47
96a -6.2131 117a 1.0937 1.07
97a -6.1408 108a 0.4028 1.53
97a -6.1408 109a 0.4182 4.18
98a -6.0333 109a 0.4182 3.62

119 singlet∆E (eV): 5.90Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 107a 0.1180 1.18
94a -6.4856 117a 1.0937 1.01
95a -6.4191 115a 0.8921 3.53
95a -6.4191 116a 0.9856 2.89
96a -6.2131 110a 0.5920 1.22
96a -6.2131 117a 1.0937 3.59
97a -6.1408 108a 0.4028 4.5
97a -6.1408 109a 0.4182 1.71
97a -6.1408 117a 1.0937 1.26
98a -6.0333 108a 0.4028 1.17

120 singlet∆E (eV): 5.91Osc. strength : 8.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 110a 0.5920 1.74
96a -6.2131 108a 0.4028 1.95
96a -6.2131 110a 0.5920 1.91
96a -6.2131 116a 0.9856 2.08
98a -6.0333 109a 0.4182 2.04
100a -5.6603 112a 0.7079 5.07
100a -5.6603 113a 0.7829 1.86
101a -4.9435 117a 1.0937 1.39
101a -4.9435 118a 1.1098 2.63
101a -4.9435 119a 1.2548 8.79

121 singlet∆E (eV): 5.91Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 117a 1.0937 2.48
95a -6.4191 115a 0.8921 3.77
95a -6.4191 116a 0.9856 5.8
96a -6.2131 109a 0.4182 1.45
96a -6.2131 117a 1.0937 3.02
97a -6.1408 107a 0.1180 1.65
97a -6.1408 108a 0.4028 13.81
97a -6.1408 117a 1.0937 1.54
102a -4.9315 119a 1.2548 5.39
102a -4.9315 120a 1.2721 10.21

122 singlet∆E (eV): 5.92Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 107a 0.1180 3.17
94a -6.4856 109a 0.4182 1.11
95a -6.4191 116a 0.9856 1.24
96a -6.2131 108a 0.4028 7.05
97a -6.1408 107a 0.1180 2.37
97a -6.1408 108a 0.4028 24.56
97a -6.1408 109a 0.4182 1.54
97a -6.1408 110a 0.5920 2.68
97a -6.1408 111a 0.6394 4.62
98a -6.0333 109a 0.4182 1.01

123 singlet∆E (eV): 5.92Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 117a 1.0937 2.07
95a -6.4191 115a 0.8921 3.28
95a -6.4191 116a 0.9856 4.9
96a -6.2131 117a 1.0937 2.14
99a -5.9651 111a 0.6394 1.14
101a -4.9435 119a 1.2548 8.7
101a -4.9435 122a 1.4359 3.54
101a -4.9435 123a 1.5425 2.74
101a -4.9435 124a 1.6958 2.16
102a -4.9315 119a 1.2548 1.89

124 singlet∆E (eV): 5.94Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 4.28
96a -6.2131 108a 0.4028 1.93
96a -6.2131 109a 0.4182 4.85
96a -6.2131 110a 0.5920 1.63
97a -6.1408 107a 0.1180 2.04
97a -6.1408 109a 0.4182 1.54
98a -6.0333 108a 0.4028 7.56
98a -6.0333 110a 0.5920 8.12
98a -6.0333 111a 0.6394 1.34
99a -5.9651 111a 0.6394 9.77

125 singlet∆E (eV): 5.95Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 116a 0.9856 1.1
93a -6.6665 106a -0.0725 1.72
93a -6.6665 110a 0.5920 1.01
94a -6.4856 107a 0.1180 2.24
94a -6.4856 108a 0.4028 1.37
94a -6.4856 109a 0.4182 1.48
94a -6.4856 110a 0.5920 1.28
94a -6.4856 112a 0.7079 1.06
94a -6.4856 115a 0.8921 1.31
94a -6.4856 116a 0.9856 3.44

126 singlet∆E (eV): 5.95Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 1.23
94a -6.4856 107a 0.1180 2.1
94a -6.4856 110a 0.5920 1.05
95a -6.4191 107a 0.1180 1.35
96a -6.2131 108a 0.4028 1.46
96a -6.2131 116a 0.9856 1.3
97a -6.1408 107a 0.1180 1.86
97a -6.1408 109a 0.4182 23.22
97a -6.1408 112a 0.7079 1.42
98a -6.0333 108a 0.4028 1.16

127 singlet∆E (eV): 5.96Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 110a 0.5920 1.38
97a -6.1408 108a 0.4028 4.19
97a -6.1408 109a 0.4182 6.98
97a -6.1408 111a 0.6394 5.02
97a -6.1408 112a 0.7079 1.08
98a -6.0333 108a 0.4028 1.2
98a -6.0333 113a 0.7829 1.06
99a -5.9651 110a 0.5920 1.43
99a -5.9651 111a 0.6394 2.29
100a -5.6603 112a 0.7079 1.31

128 singlet∆E (eV): 5.96Osc. strength : 6.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 107a 0.1180 11.72
93a -6.6665 110a 0.5920 1.15
94a -6.4856 107a 0.1180 1.62
94a -6.4856 109a 0.4182 1.27
94a -6.4856 116a 0.9856 1.39
95a -6.4191 115a 0.8921 1.18
95a -6.4191 116a 0.9856 2.5
95a -6.4191 117a 1.0937 1.06
96a -6.2131 108a 0.4028 1.08
96a -6.2131 109a 0.4182 4.32

129 singlet∆E (eV): 5.98Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 107a 0.1180 8.92
94a -6.4856 108a 0.4028 2.04
94a -6.4856 110a 0.5920 1.45
94a -6.4856 117a 1.0937 1.6
95a -6.4191 107a 0.1180 1.85
95a -6.4191 116a 0.9856 1.87
96a -6.2131 108a 0.4028 15.68
96a -6.2131 110a 0.5920 1.63
96a -6.2131 112a 0.7079 1.69
96a -6.2131 116a 0.9856 1.78

130 singlet∆E (eV): 5.98Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 110a 0.5920 1.95
97a -6.1408 109a 0.4182 3.53
97a -6.1408 111a 0.6394 2.31
98a -6.0333 109a 0.4182 2.28
98a -6.0333 110a 0.5920 1.38
98a -6.0333 111a 0.6394 12.84
99a -5.9651 109a 0.4182 1.18
99a -5.9651 114a 0.8510 1.16
99a -5.9651 115a 0.8921 3
99a -5.9651 116a 0.9856 1.17

131 singlet∆E (eV): 5.99Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 4.95
93a -6.6665 116a 0.9856 1.42
94a -6.4856 110a 0.5920 1.18
96a -6.2131 110a 0.5920 1.45
96a -6.2131 112a 0.7079 3.73
97a -6.1408 110a 0.5920 1.48
98a -6.0333 115a 0.8921 3.03
99a -5.9651 116a 0.9856 1.94
100a -5.6603 113a 0.7829 8.84
100a -5.6603 114a 0.8510 7.51

132 singlet∆E (eV): 6.00Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 107a 0.1180 1.67
93a -6.6665 110a 0.5920 1.04
94a -6.4856 112a 0.7079 1.4
95a -6.4191 107a 0.1180 1.17
96a -6.2131 108a 0.4028 5.28
96a -6.2131 109a 0.4182 2.38
96a -6.2131 112a 0.7079 6.93
96a -6.2131 113a 0.7829 1.2
97a -6.1408 108a 0.4028 1.41
97a -6.1408 111a 0.6394 2.95

133 singlet∆E (eV): 6.00Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 4.16
92a -6.9562 112a 0.7079 1.08
93a -6.6665 107a 0.1180 1.85
94a -6.4856 107a 0.1180 1.56
94a -6.4856 112a 0.7079 1.89
96a -6.2131 108a 0.4028 9.76
96a -6.2131 110a 0.5920 1.36
96a -6.2131 112a 0.7079 10.97
96a -6.2131 116a 0.9856 1.38
97a -6.1408 111a 0.6394 1.96

134 singlet∆E (eV): 6.01Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 1
93a -6.6665 107a 0.1180 8.31
93a -6.6665 117a 1.0937 1.39
95a -6.4191 107a 0.1180 1.14
96a -6.2131 108a 0.4028 3.4
96a -6.2131 109a 0.4182 2.81
96a -6.2131 110a 0.5920 1.61
96a -6.2131 112a 0.7079 1.21
96a -6.2131 116a 0.9856 1.34
97a -6.1408 109a 0.4182 2.33

135 singlet∆E (eV): 6.03Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 107a 0.1180 8.19
93a -6.6665 110a 0.5920 1.76
96a -6.2131 111a 0.6394 6.94
96a -6.2131 112a 0.7079 1.13
96a -6.2131 115a 0.8921 2.62
96a -6.2131 117a 1.0937 1.44
97a -6.1408 109a 0.4182 2
97a -6.1408 114a 0.8510 2.11
97a -6.1408 115a 0.8921 1.17
97a -6.1408 116a 0.9856 1.91

136 singlet∆E (eV): 6.04Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 4
96a -6.2131 109a 0.4182 1.39
96a -6.2131 112a 0.7079 1.38
96a -6.2131 115a 0.8921 1.41
97a -6.1408 111a 0.6394 2
98a -6.0333 113a 0.7829 1.92
98a -6.0333 115a 0.8921 1.58
99a -5.9651 115a 0.8921 4.53
100a -5.6603 117a 1.0937 1.18
102a -4.9315 120a 1.2721 1.52

137 singlet∆E (eV): 6.04Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 110a 0.5920 1.11
96a -6.2131 108a 0.4028 3.04
96a -6.2131 111a 0.6394 2.12
97a -6.1408 109a 0.4182 5.25
97a -6.1408 111a 0.6394 18.81
98a -6.0333 111a 0.6394 1.84
98a -6.0333 117a 1.0937 2.79
100a -5.6603 113a 0.7829 1.71
100a -5.6603 115a 0.8921 1.43
100a -5.6603 117a 1.0937 1.11

138 singlet∆E (eV): 6.06Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 105a -0.2060 1.75
92a -6.9562 106a -0.0725 1.71
93a -6.6665 107a 0.1180 3.09
93a -6.6665 110a 0.5920 1.46
93a -6.6665 111a 0.6394 1.23
93a -6.6665 117a 1.0937 2.46
94a -6.4856 115a 0.8921 1.83
94a -6.4856 116a 0.9856 1.7
96a -6.2131 108a 0.4028 4.16
96a -6.2131 110a 0.5920 4.13

139 singlet∆E (eV): 6.06Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 106a -0.0725 2.06
93a -6.6665 107a 0.1180 1.08
93a -6.6665 110a 0.5920 4.04
93a -6.6665 116a 0.9856 1.77
94a -6.4856 107a 0.1180 3.46
94a -6.4856 117a 1.0937 1.24
95a -6.4191 107a 0.1180 1.81
96a -6.2131 108a 0.4028 3.35
96a -6.2131 109a 0.4182 12.78
96a -6.2131 111a 0.6394 3

140 singlet∆E (eV): 6.08Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 106a -0.0725 1.03
93a -6.6665 107a 0.1180 13
93a -6.6665 110a 0.5920 2.35
94a -6.4856 107a 0.1180 3.68
94a -6.4856 109a 0.4182 1.04
95a -6.4191 107a 0.1180 2.86
96a -6.2131 108a 0.4028 2.94
96a -6.2131 109a 0.4182 17.45
96a -6.2131 111a 0.6394 6.28
96a -6.2131 112a 0.7079 2.23

141 singlet∆E (eV): 6.09Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 110a 0.5920 1.38
96a -6.2131 115a 0.8921 1.04
97a -6.1408 110a 0.5920 1.23
100a -5.6603 117a 1.0937 4.33
100a -5.6603 118a 1.1098 1.16
102a -4.9315 119a 1.2548 6.24
102a -4.9315 123a 1.5425 4.3
102a -4.9315 124a 1.6958 5.98
102a -4.9315 125a 1.8240 10.94
102a -4.9315 126a 1.9124 23.52

142 singlet∆E (eV): 6.10Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 115a 0.8921 2.09
94a -6.4856 107a 0.1180 1.01
96a -6.2131 109a 0.4182 2.25
96a -6.2131 110a 0.5920 1.75
96a -6.2131 111a 0.6394 1.6
96a -6.2131 117a 1.0937 2.01
97a -6.1408 110a 0.5920 1.34
98a -6.0333 113a 0.7829 1.05
98a -6.0333 115a 0.8921 5.09
99a -5.9651 113a 0.7829 2.17

143 singlet∆E (eV): 6.11Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 105a -0.2060 1.9
92a -6.9562 105a -0.2060 1.31
92a -6.9562 106a -0.0725 8.01
93a -6.6665 107a 0.1180 1.18
96a -6.2131 109a 0.4182 1.14
96a -6.2131 110a 0.5920 1.62
97a -6.1408 116a 0.9856 1.73
99a -5.9651 113a 0.7829 2.74
99a -5.9651 114a 0.8510 1.66
99a -5.9651 117a 1.0937 2.72

144 singlet∆E (eV): 6.12Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 105a -0.2060 6.29
92a -6.9562 105a -0.2060 4.84
92a -6.9562 106a -0.0725 26.76
94a -6.4856 110a 0.5920 1.52
96a -6.2131 109a 0.4182 2.85
96a -6.2131 110a 0.5920 3.06
96a -6.2131 111a 0.6394 1.85
98a -6.0333 110a 0.5920 1.19
98a -6.0333 112a 0.7079 1.04
98a -6.0333 115a 0.8921 5.17

145 singlet∆E (eV): 6.13Osc. strength : 7.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 105a -0.2060 1.12
92a -6.9562 105a -0.2060 1.75
92a -6.9562 106a -0.0725 8.34
93a -6.6665 107a 0.1180 2.67
94a -6.4856 108a 0.4028 2.01
94a -6.4856 111a 0.6394 1.33
96a -6.2131 111a 0.6394 2.68
97a -6.1408 108a 0.4028 1.41
97a -6.1408 111a 0.6394 1.05
97a -6.1408 115a 0.8921 3.17

146 singlet∆E (eV): 6.14Osc. strength : 4.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 106a -0.0725 1.35
93a -6.6665 115a 0.8921 2.54
93a -6.6665 117a 1.0937 1.39
94a -6.4856 110a 0.5920 1.7
96a -6.2131 111a 0.6394 2.08
97a -6.1408 109a 0.4182 1.18
97a -6.1408 110a 0.5920 1.18
98a -6.0333 115a 0.8921 4.76
99a -5.9651 112a 0.7079 1.16
99a -5.9651 113a 0.7829 9.33

147 singlet∆E (eV): 6.15Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 106a -0.0725 1.1
96a -6.2131 112a 0.7079 4.14
97a -6.1408 109a 0.4182 1.31
98a -6.0333 112a 0.7079 1.09
98a -6.0333 116a 0.9856 1.06
99a -5.9651 108a 0.4028 1.63
99a -5.9651 109a 0.4182 1.12
99a -5.9651 112a 0.7079 38
99a -5.9651 113a 0.7829 1.3
99a -5.9651 114a 0.8510 13.51

148 singlet∆E (eV): 6.17Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 1.2
93a -6.6665 115a 0.8921 3.09
93a -6.6665 117a 1.0937 2.15
94a -6.4856 110a 0.5920 2.06
96a -6.2131 110a 0.5920 1.45
96a -6.2131 115a 0.8921 1.22
97a -6.1408 110a 0.5920 1.24
97a -6.1408 115a 0.8921 4.76
98a -6.0333 111a 0.6394 1.34
98a -6.0333 112a 0.7079 9.53

149 singlet∆E (eV): 6.18Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 111a 0.6394 1.47
97a -6.1408 109a 0.4182 1.38
97a -6.1408 110a 0.5920 3.36
97a -6.1408 116a 0.9856 1.1
98a -6.0333 112a 0.7079 1.99
99a -5.9651 113a 0.7829 1.48
99a -5.9651 114a 0.8510 5.11
100a -5.6603 118a 1.1098 11.06
100a -5.6603 121a 1.2999 1.64
101a -4.9435 123a 1.5425 3.31

150 singlet∆E (eV): 6.18Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 106a -0.0725 1.19
93a -6.6665 107a 0.1180 2.67
94a -6.4856 107a 0.1180 2.1
95a -6.4191 107a 0.1180 2.91
95a -6.4191 108a 0.4028 12.9
95a -6.4191 109a 0.4182 3.24
96a -6.2131 111a 0.6394 12.89
96a -6.2131 112a 0.7079 1.12
98a -6.0333 112a 0.7079 2.44
99a -5.9651 113a 0.7829 4.12

151 singlet∆E (eV): 6.19Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 107a 0.1180 2.71
95a -6.4191 108a 0.4028 5.11
95a -6.4191 109a 0.4182 3.25
97a -6.1408 110a 0.5920 4.52
98a -6.0333 112a 0.7079 2.7
98a -6.0333 114a 0.8510 2.42
99a -5.9651 112a 0.7079 3.32
99a -5.9651 113a 0.7829 1.06
99a -5.9651 114a 0.8510 5.34
99a -5.9651 115a 0.8921 7.87

152 singlet∆E (eV): 6.19Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 1.49
94a -6.4856 108a 0.4028 1.82
94a -6.4856 115a 0.8921 2.2
95a -6.4191 117a 1.0937 1.42
96a -6.2131 111a 0.6394 1.44
97a -6.1408 109a 0.4182 2.58
97a -6.1408 110a 0.5920 2.85
97a -6.1408 112a 0.7079 1.06
98a -6.0333 113a 0.7829 2.75
98a -6.0333 115a 0.8921 1.34

153 singlet∆E (eV): 6.19Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4191 108a 0.4028 2.29
97a -6.1408 110a 0.5920 4.29
98a -6.0333 112a 0.7079 7.34
99a -5.9651 115a 0.8921 1.59
100a -5.6603 117a 1.0937 1.47
100a -5.6603 119a 1.2548 1.13
101a -4.9435 120a 1.2721 1.21
101a -4.9435 123a 1.5425 9.04
101a -4.9435 125a 1.8240 18.27
101a -4.9435 127a 2.0337 1.81

154 singlet∆E (eV): 6.19Osc. strength : 8.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 107a 0.1180 4.69
94a -6.4856 108a 0.4028 1.23
94a -6.4856 109a 0.4182 1.57
95a -6.4191 107a 0.1180 1.37
95a -6.4191 108a 0.4028 16.35
95a -6.4191 109a 0.4182 3.41
96a -6.2131 114a 0.8510 1.39
97a -6.1408 113a 0.7829 2.1
98a -6.0333 109a 0.4182 1.11
98a -6.0333 112a 0.7079 17.98

155 singlet∆E (eV): 6.20Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 1.72
94a -6.4856 108a 0.4028 1.81
95a -6.4191 107a 0.1180 1.52
95a -6.4191 108a 0.4028 1.2
96a -6.2131 112a 0.7079 1.49
97a -6.1408 112a 0.7079 2.62
97a -6.1408 115a 0.8921 1.29
98a -6.0333 111a 0.6394 1.86
98a -6.0333 112a 0.7079 4.07
98a -6.0333 113a 0.7829 11.7

156 singlet∆E (eV): 6.21Osc. strength : 8.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 11.62
93a -6.6665 115a 0.8921 2.5
94a -6.4856 109a 0.4182 1.66
95a -6.4191 109a 0.4182 1.16
96a -6.2131 113a 0.7829 2.35
96a -6.2131 115a 0.8921 2.4
97a -6.1408 111a 0.6394 1.4
97a -6.1408 115a 0.8921 2
98a -6.0333 112a 0.7079 6.21
98a -6.0333 113a 0.7829 12.66

157 singlet∆E (eV): 6.22Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 1.57
94a -6.4856 108a 0.4028 2.79
96a -6.2131 111a 0.6394 4.17
96a -6.2131 112a 0.7079 1.28
97a -6.1408 112a 0.7079 1.08
97a -6.1408 113a 0.7829 2.1
98a -6.0333 114a 0.8510 1.36
99a -5.9651 112a 0.7079 3.41
99a -5.9651 114a 0.8510 5.47
99a -5.9651 115a 0.8921 2.11

158 singlet∆E (eV): 6.23Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 2.06
93a -6.6665 107a 0.1180 2.27
94a -6.4856 107a 0.1180 3.97
94a -6.4856 109a 0.4182 5.77
95a -6.4191 107a 0.1180 1.1
95a -6.4191 109a 0.4182 5.35
96a -6.2131 108a 0.4028 1.21
96a -6.2131 109a 0.4182 1.43
96a -6.2131 111a 0.6394 12.63
96a -6.2131 117a 1.0937 1.13

159 singlet∆E (eV): 6.24Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 108a 0.4028 2.7
95a -6.4191 107a 0.1180 1.73
95a -6.4191 108a 0.4028 1.95
95a -6.4191 109a 0.4182 5.8
96a -6.2131 113a 0.7829 1.12
96a -6.2131 115a 0.8921 1.38
97a -6.1408 110a 0.5920 2.86
97a -6.1408 113a 0.7829 1.93
97a -6.1408 115a 0.8921 1.32
97a -6.1408 116a 0.9856 1.2

160 singlet∆E (eV): 6.24Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 3.48
93a -6.6665 111a 0.6394 1.22
94a -6.4856 108a 0.4028 11.9
94a -6.4856 109a 0.4182 1.19
95a -6.4191 107a 0.1180 2.72
95a -6.4191 109a 0.4182 4.81
95a -6.4191 111a 0.6394 1.14
96a -6.2131 108a 0.4028 1.29
96a -6.2131 113a 0.7829 2.13
97a -6.1408 114a 0.8510 2.49

161 singlet∆E (eV): 6.25Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.2131 111a 0.6394 1.95
96a -6.2131 115a 0.8921 1.41
97a -6.1408 110a 0.5920 1.57
97a -6.1408 111a 0.6394 1.21
97a -6.1408 114a 0.8510 1.92
98a -6.0333 114a 0.8510 7.47
98a -6.0333 116a 0.9856 1.78
99a -5.9651 113a 0.7829 3.6
99a -5.9651 114a 0.8510 1.96
99a -5.9651 115a 0.8921 3.64

162 singlet∆E (eV): 6.25Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 1.04
93a -6.6665 110a 0.5920 1.51
94a -6.4856 108a 0.4028 3.07
94a -6.4856 109a 0.4182 6.76
95a -6.4191 107a 0.1180 2.17
95a -6.4191 108a 0.4028 4.22
96a -6.2131 111a 0.6394 4.42
96a -6.2131 113a 0.7829 5.76
96a -6.2131 115a 0.8921 1.11
97a -6.1408 113a 0.7829 1.21

163 singlet∆E (eV): 6.26Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 108a 0.4028 2.22
96a -6.2131 117a 1.0937 1.21
97a -6.1408 113a 0.7829 1.23
98a -6.0333 113a 0.7829 3.99
98a -6.0333 114a 0.8510 1.45
98a -6.0333 115a 0.8921 2.58
98a -6.0333 117a 1.0937 1.37
99a -5.9651 113a 0.7829 2.43
99a -5.9651 114a 0.8510 2.6
99a -5.9651 116a 0.9856 1.27

164 singlet∆E (eV): 6.27Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 3.07
93a -6.6665 115a 0.8921 1.15
95a -6.4191 108a 0.4028 1.3
96a -6.2131 115a 0.8921 1.28
97a -6.1408 111a 0.6394 1.01
97a -6.1408 113a 0.7829 2.33
97a -6.1408 117a 1.0937 1.06
98a -6.0333 112a 0.7079 2.29
98a -6.0333 114a 0.8510 9.56
98a -6.0333 115a 0.8921 4.1

165 singlet∆E (eV): 6.27Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 3.34
93a -6.6665 107a 0.1180 1.33
94a -6.4856 108a 0.4028 14.68
95a -6.4191 108a 0.4028 10.07
95a -6.4191 109a 0.4182 7.28
95a -6.4191 112a 0.7079 2.3
96a -6.2131 108a 0.4028 1.33
96a -6.2131 111a 0.6394 4.45
96a -6.2131 116a 0.9856 1.2
97a -6.1408 113a 0.7829 1.4

166 singlet∆E (eV): 6.28Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 108a 0.4028 1.24
95a -6.4191 109a 0.4182 3.59
97a -6.1408 115a 0.8921 2.58
98a -6.0333 111a 0.6394 2.31
98a -6.0333 112a 0.7079 6.49
98a -6.0333 113a 0.7829 6.38
98a -6.0333 114a 0.8510 9.71
98a -6.0333 115a 0.8921 3.67
98a -6.0333 116a 0.9856 3.96
99a -5.9651 113a 0.7829 1.67

167 singlet∆E (eV): 6.29Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 4.31
94a -6.4856 109a 0.4182 24.45
94a -6.4856 112a 0.7079 1.03
95a -6.4191 109a 0.4182 16.2
95a -6.4191 112a 0.7079 1.94
95a -6.4191 113a 0.7829 1.48
95a -6.4191 114a 0.8510 1.08
96a -6.2131 111a 0.6394 1.25
96a -6.2131 113a 0.7829 1.4
98a -6.0333 114a 0.8510 4.38

168 singlet∆E (eV): 6.31Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 109a 0.4182 2.34
95a -6.4191 111a 0.6394 1.22
96a -6.2131 112a 0.7079 1.6
96a -6.2131 113a 0.7829 1.22
97a -6.1408 108a 0.4028 1.86
97a -6.1408 109a 0.4182 2.04
97a -6.1408 112a 0.7079 23.79
97a -6.1408 113a 0.7829 7.26
97a -6.1408 114a 0.8510 1.74
98a -6.0333 114a 0.8510 3.84

169 singlet∆E (eV): 6.31Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 1.3
93a -6.6665 115a 0.8921 2.03
93a -6.6665 117a 1.0937 1.52
94a -6.4856 109a 0.4182 4.09
95a -6.4191 108a 0.4028 1.63
95a -6.4191 109a 0.4182 9.62
95a -6.4191 112a 0.7079 1.24
96a -6.2131 113a 0.7829 1.24
97a -6.1408 110a 0.5920 4.03
97a -6.1408 112a 0.7079 1.6

170 singlet∆E (eV): 6.31Osc. strength : 9.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 1.42
94a -6.4856 108a 0.4028 3.7
95a -6.4191 108a 0.4028 1.96
96a -6.2131 111a 0.6394 1.19
97a -6.1408 112a 0.7079 2.06
97a -6.1408 115a 0.8921 2.36
99a -5.9651 116a 0.9856 2.57
100a -5.6603 120a 1.2721 1.38
100a -5.6603 121a 1.2999 1.43
102a -4.9315 122a 1.4359 3.31

171 singlet∆E (eV): 6.32Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 1.11
94a -6.4856 109a 0.4182 1.79
95a -6.4191 111a 0.6394 3.5
97a -6.1408 115a 0.8921 5.4
99a -5.9651 113a 0.7829 1.7
99a -5.9651 116a 0.9856 7.88
99a -5.9651 117a 1.0937 6.39
99a -5.9651 118a 1.1098 2.01
100a -5.6603 119a 1.2548 1.03
100a -5.6603 121a 1.2999 5.01

172 singlet∆E (eV): 6.33Osc. strength : 5.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4191 109a 0.4182 1.17
96a -6.2131 112a 0.7079 2.07
97a -6.1408 109a 0.4182 2.4
97a -6.1408 112a 0.7079 11.98
97a -6.1408 113a 0.7829 1.31
97a -6.1408 114a 0.8510 23.27
98a -6.0333 111a 0.6394 1.14
98a -6.0333 114a 0.8510 4.65
99a -5.9651 116a 0.9856 6.47
100a -5.6603 118a 1.1098 2.36

173 singlet∆E (eV): 6.34Osc. strength : 9.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4191 111a 0.6394 8.62
96a -6.2131 114a 0.8510 1.05
97a -6.1408 114a 0.8510 1.99
97a -6.1408 116a 0.9856 1.62
98a -6.0333 117a 1.0937 7.22
99a -5.9651 116a 0.9856 1.58
99a -5.9651 117a 1.0937 1.2
99a -5.9651 118a 1.1098 3.7
99a -5.9651 121a 1.2999 1.02
100a -5.6603 117a 1.0937 1.01

174 singlet∆E (eV): 6.35Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 108a 0.4028 1.56
95a -6.4191 111a 0.6394 4.17
97a -6.1408 112a 0.7079 3.25
97a -6.1408 113a 0.7829 3.05
97a -6.1408 114a 0.8510 12.27
97a -6.1408 115a 0.8921 2.54
97a -6.1408 117a 1.0937 1.02
97a -6.1408 118a 1.1098 1.26
98a -6.0333 113a 0.7829 4.83
98a -6.0333 114a 0.8510 2.02

175 singlet∆E (eV): 6.37Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 13.48
93a -6.6665 109a 0.4182 3.84
93a -6.6665 110a 0.5920 1.72
94a -6.4856 108a 0.4028 5.49
94a -6.4856 109a 0.4182 2.46
96a -6.2131 111a 0.6394 3.02
96a -6.2131 113a 0.7829 2.97
96a -6.2131 114a 0.8510 2
97a -6.1408 113a 0.7829 1.23
99a -5.9651 116a 0.9856 1.4

176 singlet∆E (eV): 6.37Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 108a 0.4028 2.36
95a -6.4191 111a 0.6394 9.66
96a -6.2131 114a 0.8510 1.88
96a -6.2131 115a 0.8921 1.05
97a -6.1408 113a 0.7829 5.45
98a -6.0333 113a 0.7829 1.16
98a -6.0333 117a 1.0937 3.1
98a -6.0333 118a 1.1098 1.05
99a -5.9651 117a 1.0937 3.48
100a -5.6603 120a 1.2721 5.06

177 singlet∆E (eV): 6.38Osc. strength : 6.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 9.12
93a -6.6665 109a 0.4182 2.95
94a -6.4856 108a 0.4028 6.12
94a -6.4856 111a 0.6394 1.01
96a -6.2131 112a 0.7079 1.03
97a -6.1408 113a 0.7829 2.04
97a -6.1408 114a 0.8510 2.08
97a -6.1408 116a 0.9856 2.63
97a -6.1408 117a 1.0937 1.56
98a -6.0333 113a 0.7829 2.6

178 singlet∆E (eV): 6.38Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 2.49
93a -6.6665 108a 0.4028 2.36
94a -6.4856 111a 0.6394 2.23
95a -6.4191 111a 0.6394 15.23
96a -6.2131 114a 0.8510 1.52
97a -6.1408 115a 0.8921 2.07
97a -6.1408 116a 0.9856 1.36
99a -5.9651 116a 0.9856 1.56
99a -5.9651 117a 1.0937 1.24
99a -5.9651 121a 1.2999 1.25

179 singlet∆E (eV): 6.40Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 108a 0.4028 4.34
93a -6.6665 115a 0.8921 1.19
95a -6.4191 108a 0.4028 3.59
95a -6.4191 110a 0.5920 1.44
95a -6.4191 111a 0.6394 5.59
96a -6.2131 110a 0.5920 2.06
96a -6.2131 113a 0.7829 1.32
96a -6.2131 114a 0.8510 3.22
96a -6.2131 115a 0.8921 5.65
97a -6.1408 113a 0.7829 6.21

180 singlet∆E (eV): 6.40Osc. strength : 1.44E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 4.55
93a -6.6665 108a 0.4028 4.28
93a -6.6665 109a 0.4182 2.3
94a -6.4856 109a 0.4182 2.41
95a -6.4191 111a 0.6394 1.65
96a -6.2131 113a 0.7829 2.1
96a -6.2131 114a 0.8510 1.27
97a -6.1408 112a 0.7079 2.03
97a -6.1408 113a 0.7829 3.52
97a -6.1408 114a 0.8510 1.77

181 singlet∆E (eV): 6.42Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 111a 0.6394 2.1
95a -6.4191 111a 0.6394 1.81
96a -6.2131 114a 0.8510 1.1
96a -6.2131 115a 0.8921 1.22
98a -6.0333 114a 0.8510 1.33
98a -6.0333 116a 0.9856 1.36
99a -5.9651 118a 1.1098 1.93
100a -5.6603 119a 1.2548 3.06
100a -5.6603 121a 1.2999 5.11
101a -4.9435 123a 1.5425 1.01

182 singlet∆E (eV): 6.42Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 108a 0.4028 5.54
93a -6.6665 109a 0.4182 1.18
94a -6.4856 109a 0.4182 1.85
94a -6.4856 111a 0.6394 3.08
95a -6.4191 111a 0.6394 4.8
96a -6.2131 113a 0.7829 2.56
96a -6.2131 114a 0.8510 4.96
97a -6.1408 114a 0.8510 2.22
97a -6.1408 115a 0.8921 2.33
98a -6.0333 114a 0.8510 2.6

183 singlet∆E (eV): 6.43Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 108a 0.4028 2.6
94a -6.4856 108a 0.4028 1.53
97a -6.1408 113a 0.7829 4.14
97a -6.1408 115a 0.8921 1.6
97a -6.1408 116a 0.9856 1.15
97a -6.1408 117a 1.0937 3.45
98a -6.0333 113a 0.7829 1.66
98a -6.0333 115a 0.8921 1.74
98a -6.0333 118a 1.1098 1.41
99a -5.9651 118a 1.1098 6.54

184 singlet∆E (eV): 6.43Osc. strength : 9.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 1.04
93a -6.6665 108a 0.4028 2.05
96a -6.2131 113a 0.7829 1.45
97a -6.1408 112a 0.7079 2.61
97a -6.1408 113a 0.7829 5.88
97a -6.1408 114a 0.8510 2.73
97a -6.1408 115a 0.8921 2.84
97a -6.1408 117a 1.0937 1.78
99a -5.9651 118a 1.1098 11.31
99a -5.9651 119a 1.2548 3.29

185 singlet∆E (eV): 6.43Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 108a 0.4028 13.13
93a -6.6665 109a 0.4182 8.15
93a -6.6665 111a 0.6394 6.06
94a -6.4856 109a 0.4182 2.67
94a -6.4856 111a 0.6394 1.67
95a -6.4191 109a 0.4182 1.12
96a -6.2131 113a 0.7829 7.07
96a -6.2131 114a 0.8510 7.5
96a -6.2131 116a 0.9856 1.07
97a -6.1408 113a 0.7829 1.31

186 singlet∆E (eV): 6.44Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 111a 0.6394 1.93
97a -6.1408 112a 0.7079 11.13
97a -6.1408 113a 0.7829 6.73
97a -6.1408 114a 0.8510 5.98
97a -6.1408 115a 0.8921 10.39
97a -6.1408 116a 0.9856 8.17
97a -6.1408 117a 1.0937 1.78
98a -6.0333 115a 0.8921 1.16
98a -6.0333 117a 1.0937 1.3
99a -5.9651 113a 0.7829 2.08

187 singlet∆E (eV): 6.45Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 3.61
93a -6.6665 108a 0.4028 3.9
93a -6.6665 111a 0.6394 1.71
94a -6.4856 109a 0.4182 3.92
94a -6.4856 110a 0.5920 1.13
94a -6.4856 111a 0.6394 6.03
95a -6.4191 111a 0.6394 1.61
96a -6.2131 113a 0.7829 22.95
96a -6.2131 114a 0.8510 1.54
97a -6.1408 117a 1.0937 1.19

188 singlet∆E (eV): 6.45Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 110a 0.5920 1.13
93a -6.6665 115a 0.8921 1.19
94a -6.4856 108a 0.4028 1.23
94a -6.4856 110a 0.5920 1.73
94a -6.4856 111a 0.6394 3.12
95a -6.4191 111a 0.6394 4.63
96a -6.2131 115a 0.8921 6.96
96a -6.2131 116a 0.9856 1.37
97a -6.1408 115a 0.8921 4.6
97a -6.1408 116a 0.9856 4.83

189 singlet∆E (eV): 6.46Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.4191 111a 0.6394 5.7
97a -6.1408 112a 0.7079 1.44
97a -6.1408 113a 0.7829 2.2
97a -6.1408 114a 0.8510 1.24
97a -6.1408 116a 0.9856 8.62
97a -6.1408 117a 1.0937 1.25
97a -6.1408 118a 1.1098 1.18
98a -6.0333 114a 0.8510 2.25
98a -6.0333 115a 0.8921 1.03
98a -6.0333 117a 1.0937 1.31

190 singlet∆E (eV): 6.47Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 110a 0.5920 1.96
93a -6.6665 115a 0.8921 2.85
94a -6.4856 110a 0.5920 1.23
94a -6.4856 115a 0.8921 1.07
95a -6.4191 114a 0.8510 1.05
96a -6.2131 113a 0.7829 5.11
96a -6.2131 114a 0.8510 8.04
96a -6.2131 115a 0.8921 8.83
96a -6.2131 116a 0.9856 7.76
99a -5.9651 118a 1.1098 2.91

191 singlet∆E (eV): 6.47Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 111a 0.6394 3.1
100a -5.6603 122a 1.4359 1.84
101a -4.9435 125a 1.8240 9.19
101a -4.9435 126a 1.9124 2.73
101a -4.9435 127a 2.0337 32.04
101a -4.9435 129a 2.2185 5.13
101a -4.9435 130a 2.2728 6.25
103a -4.9263 125a 1.8240 3.6
103a -4.9263 126a 1.9124 2.1
103a -4.9263 127a 2.0337 6.71

192 singlet∆E (eV): 6.48Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 108a 0.4028 6.76
93a -6.6665 111a 0.6394 1.29
94a -6.4856 109a 0.4182 1.33
94a -6.4856 111a 0.6394 13.73
95a -6.4191 108a 0.4028 1.06
95a -6.4191 109a 0.4182 1.12
95a -6.4191 113a 0.7829 1.31
96a -6.2131 113a 0.7829 7.98
96a -6.2131 114a 0.8510 13.29
96a -6.2131 117a 1.0937 2.66

193 singlet∆E (eV): 6.49Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 108a 0.4028 16.77
94a -6.4856 111a 0.6394 19.3
95a -6.4191 110a 0.5920 1.17
96a -6.2131 112a 0.7079 1.11
96a -6.2131 113a 0.7829 1.56
96a -6.2131 114a 0.8510 12.24
96a -6.2131 118a 1.1098 2.68
96a -6.2131 120a 1.2721 1.01
97a -6.1408 116a 0.9856 1.23
98a -6.0333 117a 1.0937 1.42

194 singlet∆E (eV): 6.50Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4856 111a 0.6394 3.9
98a -6.0333 117a 1.0937 2.35
98a -6.0333 118a 1.1098 14.93
99a -5.9651 118a 1.1098 1.16
100a -5.6603 122a 1.4359 2.36
100a -5.6603 123a 1.5425 3.11
101a -4.9435 127a 2.0337 6.25
101a -4.9435 128a 2.1579 1.76
103a -4.9263 126a 1.9124 1.9
103a -4.9263 127a 2.0337 13.35

195 singlet∆E (eV): 6.50Osc. strength : 7.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.6665 107a 0.1180 1.17
93a -6.6665 108a 0.4028 4.68
93a -6.6665 109a 0.4182 16.6
93a -6.6665 112a 0.7079 1.59
94a -6.4856 111a 0.6394 2.9
97a -6.1408 117a 1.0937 8.13
98a -6.0333 116a 0.9856 1.02
98a -6.0333 117a 1.0937 2.83
98a -6.0333 118a 1.1098 9.33
99a -5.9651 121a 1.2999 1.38

196 singlet∆E (eV): 6.51Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 106a -0.0725 1.05
91a -7.2632 107a 0.1180 8.71
91a -7.2632 109a 0.4182 1.1
92a -6.9562 107a 0.1180 1.33
93a -6.6665 109a 0.4182 10.67
94a -6.4856 108a 0.4028 1.58
94a -6.4856 111a 0.6394 2.3
96a -6.2131 112a 0.7079 1.6
97a -6.1408 113a 0.7829 1.15
97a -6.1408 116a 0.9856 1.62

197 singlet∆E (eV): 6.51Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 105a -0.2060 1.02
91a -7.2632 106a -0.0725 1.99
91a -7.2632 107a 0.1180 25.93
91a -7.2632 108a 0.4028 1.82
91a -7.2632 109a 0.4182 2.87
91a -7.2632 112a 0.7079 2.52
92a -6.9562 107a 0.1180 3.44
93a -6.6665 107a 0.1180 1.97
93a -6.6665 109a 0.4182 9.9
93a -6.6665 111a 0.6394 4.7

198 singlet∆E (eV): 6.52Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 106a -0.0725 1.03
91a -7.2632 107a 0.1180 13.56
91a -7.2632 109a 0.4182 1.62
93a -6.6665 108a 0.4028 1.37
93a -6.6665 111a 0.6394 2.02
96a -6.2131 112a 0.7079 1.48
96a -6.2131 117a 1.0937 1.23
97a -6.1408 113a 0.7829 2.47
97a -6.1408 116a 0.9856 3.26
97a -6.1408 117a 1.0937 6.5

199 singlet∆E (eV): 6.53Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.9562 107a 0.1180 3.12
93a -6.6665 109a 0.4182 12.49
96a -6.2131 114a 0.8510 1.1
97a -6.1408 114a 0.8510 1.72
98a -6.0333 118a 1.1098 8.95
98a -6.0333 119a 1.2548 4.58
98a -6.0333 121a 1.2999 1.74
99a -5.9651 119a 1.2548 2.89
99a -5.9651 120a 1.2721 7.69
99a -5.9651 121a 1.2999 6.73

200 singlet∆E (eV): 6.54Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2632 107a 0.1180 7.83
91a -7.2632 109a 0.4182 1.17
92a -6.9562 107a 0.1180 3.54
93a -6.6665 108a 0.4028 5.19
93a -6.6665 109a 0.4182 1.61
93a -6.6665 111a 0.6394 4.62
94a -6.4856 113a 0.7829 1.08
96a -6.2131 114a 0.8510 1.03
96a -6.2131 116a 0.9856 1.03
96a -6.2131 117a 1.0937 2.19

Final results

Total Energy -2311.75814807 Eh
Final Single Point Energy -2311.6838705
CPCM Dielectric -0.89676032 Eh
Nuclear Repulsion 2671.24801725 Eh

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