GENERAL INFO

Title: /Principal_dataset/3i 3i-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328702
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O2S3
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 C21 1.747727
S2 C19 1.746853
H3 C11 1.080739
N4 H26 1.007010
N4 H27 1.019085
N4 C22 1.370122
N5 H28 1.026009
N5 C16 1.358417
N5 H29 1.006522
O6 C25 1.283077
O7 C15 1.286528
C8 C14 1.513314
C8 H30 1.095192
C8 C24 1.515609
C8 C12 1.504365
C9 C10 1.418758
C9 C11 1.363641
C9 H31 1.083476
C10 H32 1.082974
C10 C12 1.366379
C11 S13 1.710615
C12 S13 1.718693
C14 C16 1.394471
C14 C15 1.418570
C15 N17 1.357641
C16 N18 1.346254
N17 C19 1.338921
N18 C19 1.342607
N20 C22 1.342670
N20 C21 1.343588
C21 N23 1.336970
C22 C24 1.395956
N23 C25 1.360105
C24 C25 1.419336

Solvation input

CPCM Dielectric -0.90996338Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2173.01021139 Eh
Nuclear Repulsion 2452.51745266 Eh
Electronic Energy -4625.52766405 Eh
One Electron Energy -7957.65700187 Eh
Two Electron Energy 3332.12933782 Eh
Potential Energy -4338.63166609 Eh
Kinetic Energy 2165.62145469 Eh
Virial Ratio 2.00341184

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.95378 -3.27753 2.67624
y -0.18262 1.01856 0.83593
z 8.77005 -0.82414 7.94591
μ [Debye] 21.41735

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 -79.857786 0.00 0 0.0000
1 singlet -79.715117 3.88 31312 319.368 9.74E-03 -2.58E-01 6.86E-02 1.75E-01 3.20E-01
2 singlet -79.710092 4.02 32415 308.503 4.26E-02 5.62E-01 -3.08E-01 -1.48E-01 6.58E-01
3 singlet -79.705098 4.15 33511 298.413 8.91E-02 8.06E-02 -8.71E-03 9.32E-01 9.36E-01
4 singlet -79.702536 4.22 34073 293.487 2.08E-02 2.19E-01 3.35E-01 2.02E-01 4.49E-01
5 singlet -79.702505 4.23 34080 293.429 5.63E-02 2.11E-01 6.87E-01 -1.61E-01 7.37E-01
6 singlet -79.701980 4.24 34195 292.440 9.86E-03 2.94E-01 -7.01E-02 -5.97E-02 3.08E-01
7 singlet -79.701052 4.26 34399 290.709 6.63E-03 -5.57E-02 -1.11E-01 2.18E-01 2.52E-01
8 singlet -79.700826 4.27 34449 290.291 3.52E-02 1.76E-01 -3.23E-01 -4.47E-01 5.80E-01
9 singlet -79.698558 4.33 34946 286.156 5.90E-01 -2.25 5.01E-01 4.66E-01 2.35
10 singlet -79.694931 4.43 35742 279.782 3.88E-03 4.79E-02 1.06E-01 -1.49E-01 1.89E-01
11 singlet -79.693640 4.47 36026 277.582 9.12E-02 -7.43E-01 4.41E-01 2.93E-01 9.13E-01
12 singlet -79.693034 4.48 36159 276.562 6.97E-03 -1.27E-01 9.94E-02 -1.93E-01 2.52E-01
13 singlet -79.690505 4.55 36714 272.379 7.43E-02 -3.30E-01 7.77E-02 7.42E-01 8.16E-01
14 singlet -79.690126 4.56 36797 271.764 6.58E-02 -2.53E-01 -2.44E-02 -7.23E-01 7.67E-01
15 singlet -79.688213 4.61 37217 268.698 7.54E-02 -3.34E-01 -3.54E-02 -7.43E-01 8.16E-01
16 singlet -79.687421 4.64 37391 267.450 7.53E-02 -1.60E-01 -6.11E-02 -7.95E-01 8.14E-01
17 singlet -79.686325 4.67 37631 265.739 8.08E-03 -2.38E-01 1.06E-01 5.15E-02 2.65E-01
18 singlet -79.684917 4.70 37940 263.575 1.62E-02 1.41E-01 3.47E-01 -1.62E-02 3.76E-01
19 singlet -79.684530 4.71 38025 262.986 7.38E-03 -5.23E-02 -1.78E-01 -1.71E-01 2.52E-01
20 singlet -79.683380 4.75 38278 261.252 5.82E-02 -2.02E-01 -6.46E-01 2.03E-01 7.07E-01
21 singlet -79.680876 4.81 38827 257.554 2.82E-02 -2.84E-01 -3.53E-01 1.84E-01 4.89E-01
22 singlet -79.679583 4.85 39111 255.687 4.30E-04 -4.07E-02 1.79E-02 -4.05E-02 6.01E-02
23 singlet -79.679408 4.85 39149 255.435 2.36E-03 9.47E-02 8.34E-02 6.28E-02 1.41E-01
24 singlet -79.678762 4.87 39291 254.513 2.34E-02 -3.02E-01 -1.56E-02 -3.23E-01 4.43E-01
25 singlet -79.677840 4.90 39493 253.210 1.67E-02 1.63E-01 -9.93E-02 -3.20E-01 3.73E-01
26 singlet -79.677647 4.90 39536 252.938 4.53E-03 -1.92E-01 1.92E-02 2.13E-02 1.94E-01
27 singlet -79.676989 4.92 39680 252.017 4.98E-04 1.17E-03 1.81E-02 6.17E-02 6.43E-02
28 singlet -79.676725 4.93 39738 251.650 2.56E-02 4.39E-01 -1.24E-01 -6.41E-02 4.60E-01
29 singlet -79.676045 4.95 39887 250.709 5.57E-03 -2.10E-01 -3.04E-02 -2.36E-02 2.14E-01
30 singlet -79.675440 4.96 40020 249.877 8.78E-03 2.48E-01 -2.29E-02 -1.01E-01 2.68E-01
31 singlet -79.675301 4.97 40051 249.687 3.92E-03 -1.29E-01 -6.69E-02 -1.04E-01 1.79E-01
32 singlet -79.674805 4.98 40160 249.009 4.54E-02 -5.27E-01 2.56E-01 1.66E-01 6.10E-01
33 singlet -79.673754 5.01 40390 247.588 3.26E-03 -1.87E-02 -1.46E-01 7.04E-02 1.63E-01
34 singlet -79.673168 5.02 40519 246.801 5.52E-03 1.82E-02 -1.52E-01 -1.46E-01 2.11E-01
35 singlet -79.672487 5.04 40668 245.895 2.42E-02 -2.67E-01 1.52E-01 3.18E-01 4.43E-01
36 singlet -79.671575 5.07 40868 244.691 2.35E-03 3.79E-02 1.07E-02 -1.32E-01 1.37E-01
37 singlet -79.671011 5.08 40992 243.952 1.76E-02 -2.79E-01 -6.04E-03 2.52E-01 3.76E-01
38 singlet -79.669721 5.12 41275 242.278 6.29E-03 1.76E-01 -9.94E-02 9.68E-02 2.24E-01
39 singlet -79.668584 5.15 41525 240.822 6.18E-02 -6.42E-01 2.06E-01 1.86E-01 7.00E-01
40 singlet -79.667956 5.17 41663 240.025 1.32E-02 -2.43E-02 1.53E-01 2.84E-01 3.24E-01
41 singlet -79.667823 5.17 41692 239.857 5.75E-03 -1.21E-01 1.62E-01 -6.44E-02 2.13E-01
42 singlet -79.667483 5.18 41767 239.428 4.66E-04 -1.83E-02 1.13E-02 -5.66E-02 6.05E-02
43 singlet -79.666838 5.20 41908 238.619 6.15E-02 -2.02E-01 -2.74E-02 -6.64E-01 6.95E-01
44 singlet -79.666219 5.21 42044 237.849 4.90E-03 5.65E-02 1.80E-02 -1.86E-01 1.95E-01
45 singlet -79.666100 5.22 42070 237.702 5.31E-03 8.67E-03 3.68E-02 -2.00E-01 2.03E-01
46 singlet -79.665681 5.23 42162 237.182 1.48E-03 1.05E-01 -1.30E-02 1.57E-02 1.07E-01
47 singlet -79.664409 5.26 42441 235.623 1.19E-02 -4.87E-02 1.52E-01 2.59E-01 3.04E-01
48 singlet -79.663961 5.27 42540 235.078 4.53E-02 -1.40E-01 -1.93E-01 -5.41E-01 5.92E-01
49 singlet -79.663630 5.28 42612 234.677 1.88E-02 -1.15E-01 7.61E-02 3.55E-01 3.81E-01
50 singlet -79.663254 5.29 42695 234.224 2.19E-02 -3.13E-01 4.35E-02 -2.62E-01 4.11E-01
51 singlet -79.663099 5.30 42729 234.037 1.00E-02 2.54E-01 -1.04E-01 -4.70E-02 2.78E-01
52 singlet -79.662634 5.31 42831 233.480 3.87E-02 5.03E-01 -1.96E-01 -7.64E-02 5.45E-01
53 singlet -79.661991 5.33 42972 232.713 3.38E-03 -1.08E-01 9.81E-02 6.67E-02 1.61E-01
54 singlet -79.660818 5.36 43229 231.327 3.79E-02 -9.00E-02 1.63E-01 -5.04E-01 5.37E-01
55 singlet -79.660788 5.36 43236 231.292 1.40E-02 -2.09E-01 8.06E-02 2.38E-01 3.27E-01
56 singlet -79.660357 5.37 43330 230.787 4.26E-02 -3.00E-01 -3.21E-01 -3.60E-01 5.68E-01
57 singlet -79.659529 5.39 43512 229.823 9.78E-04 3.94E-02 -9.42E-03 7.59E-02 8.60E-02
58 singlet -79.659200 5.40 43584 229.442 4.73E-04 6.44E-03 -3.83E-02 4.54E-02 5.98E-02
59 singlet -79.658927 5.41 43644 229.128 3.48E-03 -3.52E-02 2.47E-02 -1.56E-01 1.62E-01
60 singlet -79.658752 5.42 43683 228.926 2.01E-03 -2.15E-02 1.11E-01 4.76E-02 1.23E-01
61 singlet -79.658173 5.43 43810 228.261 1.66E-03 -8.83E-02 3.38E-02 -5.98E-02 1.11E-01
62 singlet -79.657736 5.44 43906 227.763 6.75E-03 2.61E-02 1.80E-01 -1.32E-01 2.25E-01
63 singlet -79.657305 5.46 44000 227.274 1.00E-02 1.30E-01 5.04E-02 2.35E-01 2.73E-01
64 singlet -79.656404 5.48 44198 226.257 8.34E-03 1.46E-01 -2.01E-01 -1.06E-02 2.49E-01
65 singlet -79.656165 5.49 44250 225.989 3.43E-02 -4.74E-01 1.61E-01 6.02E-02 5.05E-01
66 singlet -79.656093 5.49 44266 225.908 2.48E-02 -2.85E-01 2.13E-02 -3.20E-01 4.29E-01
67 singlet -79.655690 5.50 44355 225.458 5.52E-03 -4.18E-02 1.09E-01 1.65E-01 2.02E-01
68 singlet -79.655615 5.50 44371 225.373 1.25E-02 -1.78E-02 -1.20E-01 -2.79E-01 3.04E-01
69 singlet -79.654766 5.52 44558 224.431 1.31E-02 2.91E-01 -9.96E-03 -1.08E-01 3.11E-01
70 singlet -79.654524 5.53 44611 224.164 3.66E-03 -1.40E-02 -2.74E-02 -1.61E-01 1.64E-01
71 singlet -79.654165 5.54 44689 223.769 1.45E-02 3.60E-02 1.23E-01 -3.00E-01 3.27E-01
72 singlet -79.654067 5.54 44711 223.661 8.55E-03 1.26E-01 1.67E-01 1.37E-01 2.51E-01
73 singlet -79.653524 5.56 44830 223.066 3.58E-04 3.27E-02 3.94E-02 -5.40E-04 5.12E-02
74 singlet -79.653479 5.56 44840 223.018 5.19E-03 -1.01E-01 9.23E-03 1.66E-01 1.95E-01
75 singlet -79.653128 5.57 44917 222.635 6.71E-03 -1.30E-01 -1.36E-01 1.15E-01 2.21E-01
76 singlet -79.652415 5.59 45074 221.862 1.22E-02 -2.70E-01 -1.08E-01 -6.52E-02 2.98E-01
77 singlet -79.651575 5.61 45258 220.958 4.86E-02 -3.44E-01 -4.64E-01 1.41E-01 5.94E-01
78 singlet -79.650759 5.63 45437 220.087 3.28E-02 3.71E-01 2.83E-01 -1.39E-01 4.87E-01
79 singlet -79.650017 5.65 45600 219.302 8.52E-03 2.44E-01 -3.19E-02 -2.29E-02 2.48E-01
80 singlet -79.649484 5.67 45717 218.740 1.03E-02 8.44E-02 -2.35E-01 -1.10E-01 2.73E-01
81 singlet -79.649240 5.67 45770 218.484 7.01E-03 -3.78E-03 2.11E-01 7.64E-02 2.24E-01
82 singlet -79.649145 5.68 45791 218.385 1.63E-03 7.82E-02 -6.61E-02 3.57E-02 1.08E-01
83 singlet -79.648767 5.69 45874 217.990 5.51E-03 1.65E-01 -5.66E-02 9.48E-02 1.99E-01
84 singlet -79.648654 5.69 45899 217.872 2.14E-02 -3.44E-01 5.84E-02 -1.77E-01 3.92E-01
85 singlet -79.648206 5.70 45997 217.407 1.35E-04 1.80E-04 2.09E-02 -2.29E-02 3.11E-02
86 singlet -79.647902 5.71 46064 217.092 2.49E-03 4.35E-02 8.69E-03 1.26E-01 1.33E-01
87 singlet -79.647624 5.72 46125 216.804 2.61E-03 -3.47E-02 -1.93E-02 -1.30E-01 1.36E-01
88 singlet -79.647336 5.73 46188 216.508 2.07E-03 -8.63E-02 -6.50E-02 -5.57E-02 1.21E-01
89 singlet -79.646868 5.74 46291 216.027 8.53E-03 -5.82E-02 1.55E-01 1.81E-01 2.46E-01
90 singlet -79.646626 5.75 46344 215.780 2.58E-02 -1.69E-01 -3.27E-01 -2.18E-01 4.28E-01
91 singlet -79.646444 5.75 46384 215.594 1.18E-02 2.51E-01 -1.30E-01 6.04E-02 2.90E-01
92 singlet -79.646065 5.76 46467 215.208 2.87E-03 1.28E-01 -3.30E-02 -5.18E-02 1.42E-01
93 singlet -79.645634 5.77 46562 214.770 2.41E-02 -9.48E-02 1.71E-01 3.63E-01 4.13E-01
94 singlet -79.645225 5.78 46651 214.358 2.12E-02 2.63E-01 1.76E-01 2.22E-01 3.87E-01
95 singlet -79.644957 5.79 46710 214.087 1.61E-02 1.32E-01 2.77E-01 -1.40E-01 3.37E-01
96 singlet -79.644849 5.79 46734 213.979 8.67E-03 -2.01E-01 -8.46E-02 1.16E-01 2.47E-01
97 singlet -79.644573 5.80 46795 213.702 1.25E-02 -2.75E-01 7.40E-02 -8.21E-02 2.97E-01
98 singlet -79.644340 5.81 46846 213.468 2.11E-02 -3.71E-01 -4.23E-02 -9.60E-02 3.85E-01
99 singlet -79.643795 5.82 46965 212.925 9.54E-04 6.30E-03 -5.67E-02 5.85E-02 8.17E-02
100 singlet -79.643467 5.83 47037 212.599 3.59E-02 4.47E-01 -1.32E-02 -2.24E-01 5.01E-01
101 singlet -79.643208 5.84 47094 212.342 1.24E-02 1.25E-01 1.46E-01 2.23E-01 2.95E-01
102 singlet -79.642949 5.85 47151 212.086 5.02E-03 -4.50E-02 1.70E-01 6.27E-02 1.87E-01
103 singlet -79.642731 5.85 47199 211.872 1.06E-02 1.90E-01 1.91E-01 -3.49E-02 2.72E-01
104 singlet -79.642673 5.85 47212 211.814 1.48E-02 1.84E-01 2.58E-01 -5.06E-02 3.21E-01
105 singlet -79.642278 5.86 47298 211.426 9.02E-03 -6.02E-02 5.13E-02 -2.37E-01 2.50E-01
106 singlet -79.641807 5.88 47402 210.965 1.93E-02 -3.60E-01 6.67E-02 -6.64E-03 3.66E-01
107 singlet -79.641488 5.89 47472 210.654 2.95E-02 9.24E-02 3.34E-01 -2.90E-01 4.52E-01
108 singlet -79.641375 5.89 47496 210.544 5.58E-03 -1.64E-01 2.77E-02 -1.04E-01 1.96E-01
109 singlet -79.641150 5.89 47546 210.325 1.54E-02 -2.81E-01 6.96E-02 1.50E-01 3.26E-01
110 singlet -79.640881 5.90 47605 210.065 2.12E-02 3.64E-01 9.58E-02 -7.10E-02 3.83E-01
111 singlet -79.640151 5.92 47765 209.360 3.06E-02 2.40E-01 1.72E-01 -3.51E-01 4.59E-01
112 singlet -79.639731 5.93 47857 208.957 4.44E-02 5.23E-01 -1.65E-01 -6.84E-02 5.52E-01
113 singlet -79.639340 5.94 47943 208.582 1.14E-02 1.08E-01 -2.16E-01 1.42E-01 2.80E-01
114 singlet -79.638990 5.95 48020 208.249 1.56E-02 2.44E-01 -1.45E-01 1.62E-01 3.27E-01
115 singlet -79.638587 5.96 48108 207.866 3.12E-02 3.53E-01 2.79E-01 1.04E-01 4.62E-01
116 singlet -79.638327 5.97 48165 207.620 9.06E-02 7.42E-01 -5.35E-02 -2.57E-01 7.87E-01
117 singlet -79.638152 5.98 48204 207.454 6.59E-02 4.18E-01 -1.25E-01 -5.10E-01 6.71E-01
118 singlet -79.637881 5.98 48263 207.199 3.49E-02 -4.71E-01 7.38E-02 1.04E-01 4.88E-01
119 singlet -79.637714 5.99 48300 207.041 4.43E-03 -1.19E-01 -1.15E-01 -5.11E-02 1.73E-01
120 singlet -79.637180 6.00 48417 206.540 2.33E-02 3.94E-01 4.68E-02 -3.55E-02 3.98E-01
121 singlet -79.637069 6.01 48442 206.436 3.69E-03 8.54E-02 -8.08E-02 1.06E-01 1.58E-01
122 singlet -79.636799 6.01 48501 206.184 5.21E-03 -4.61E-02 2.18E-02 -1.81E-01 1.88E-01
123 singlet -79.636529 6.02 48560 205.933 1.92E-02 -3.13E-01 8.70E-02 1.57E-01 3.61E-01
124 singlet -79.636172 6.03 48638 205.601 7.05E-03 -1.98E-01 2.08E-02 8.98E-02 2.18E-01
125 singlet -79.635887 6.04 48701 205.337 6.47E-02 5.36E-01 -1.18E-01 -3.68E-01 6.61E-01
126 singlet -79.635300 6.05 48830 204.795 2.73E-02 -3.83E-01 7.75E-02 1.77E-01 4.29E-01
127 singlet -79.635104 6.06 48873 204.615 2.57E-03 -8.04E-02 -4.93E-02 9.19E-02 1.31E-01
128 singlet -79.634743 6.07 48952 204.284 7.18E-03 -3.59E-02 2.12E-01 -4.15E-02 2.19E-01
129 singlet -79.633912 6.09 49134 203.526 1.81E-02 -1.07E-01 2.71E-01 1.90E-01 3.48E-01
130 singlet -79.633857 6.09 49147 203.475 4.18E-03 9.10E-04 9.32E-02 -1.38E-01 1.67E-01
131 singlet -79.633548 6.10 49214 203.195 2.26E-03 6.46E-02 9.41E-02 4.55E-02 1.22E-01
132 singlet -79.633203 6.11 49290 202.882 4.18E-02 -3.48E-01 -3.95E-01 -4.43E-02 5.28E-01
133 singlet -79.633129 6.11 49306 202.816 3.42E-02 1.81E-01 1.72E-01 4.07E-01 4.78E-01
134 singlet -79.632907 6.12 49355 202.616 8.16E-03 3.35E-02 -2.09E-01 -9.72E-02 2.33E-01
135 singlet -79.632181 6.14 49514 201.964 4.16E-02 5.70E-02 3.81E-01 -3.58E-01 5.26E-01
136 singlet -79.631978 6.14 49559 201.782 8.36E-03 2.14E-01 1.63E-02 9.59E-02 2.35E-01
137 singlet -79.631524 6.16 49658 201.378 5.74E-02 -6.20E-02 -5.66E-01 2.37E-01 6.17E-01
138 singlet -79.631399 6.16 49686 201.266 1.28E-02 7.20E-02 2.78E-01 5.24E-02 2.92E-01
139 singlet -79.631197 6.17 49730 201.087 1.22E-02 2.52E-01 -7.91E-02 -1.05E-01 2.84E-01
140 singlet -79.630994 6.17 49775 200.906 6.51E-03 1.76E-01 -1.09E-01 -1.90E-04 2.07E-01
141 singlet -79.630867 6.17 49803 200.794 5.83E-03 5.70E-02 1.88E-01 2.12E-03 1.96E-01
142 singlet -79.630610 6.18 49859 200.567 1.10E-02 -9.28E-02 -2.42E-01 -7.31E-02 2.70E-01
143 singlet -79.630442 6.19 49896 200.419 4.89E-03 1.41E-01 -3.73E-02 1.04E-01 1.79E-01
144 singlet -79.630171 6.19 49956 200.180 2.59E-03 -7.09E-02 1.08E-01 -1.62E-02 1.30E-01
145 singlet -79.629818 6.20 50033 199.870 7.80E-03 1.25E-01 1.63E-01 9.49E-02 2.26E-01
146 singlet -79.629635 6.21 50073 199.710 1.05E-02 6.41E-02 -1.93E-01 -1.66E-01 2.62E-01
147 singlet -79.629432 6.21 50118 199.532 2.07E-02 -2.59E-01 -2.46E-01 -9.20E-02 3.69E-01
148 singlet -79.629184 6.22 50172 199.316 5.47E-03 -5.00E-02 -1.62E-01 -8.46E-02 1.89E-01
149 singlet -79.629039 6.22 50204 199.189 2.06E-03 4.58E-02 1.06E-01 -8.88E-03 1.16E-01
150 singlet -79.628865 6.23 50242 199.039 2.36E-02 -2.01E-01 -3.33E-01 -5.46E-02 3.93E-01
151 singlet -79.628531 6.24 50315 198.748 2.25E-02 -8.70E-02 -2.38E-01 2.88E-01 3.84E-01
152 singlet -79.628319 6.24 50362 198.564 2.28E-02 -3.01E-01 -1.40E-01 1.96E-01 3.86E-01
153 singlet -79.628166 6.25 50396 198.432 3.76E-02 2.14E-01 4.44E-01 -4.33E-02 4.95E-01
154 singlet -79.627953 6.25 50442 198.248 1.90E-04 -1.11E-02 2.85E-02 -1.74E-02 3.52E-02
155 singlet -79.627742 6.26 50489 198.066 2.21E-03 1.12E-01 -3.26E-02 -2.90E-02 1.20E-01
156 singlet -79.627339 6.27 50577 197.720 6.85E-03 1.28E-01 1.67E-01 1.20E-04 2.11E-01
157 singlet -79.627216 6.27 50604 197.615 3.16E-02 -1.46E-01 -3.84E-01 -1.92E-01 4.53E-01
158 singlet -79.626725 6.29 50712 197.195 1.17E-02 -5.07E-02 -2.51E-01 1.02E-01 2.76E-01
159 singlet -79.626135 6.30 50841 196.692 6.30E-03 7.74E-02 1.60E-01 9.48E-02 2.02E-01
160 singlet -79.625996 6.31 50872 196.574 6.72E-02 3.07E-01 5.77E-01 -8.45E-02 6.59E-01
161 singlet -79.625721 6.31 50932 196.342 9.61E-02 9.13E-02 -7.78E-01 -8.61E-02 7.88E-01
162 singlet -79.625560 6.32 50968 196.205 4.55E-02 -6.99E-04 4.97E-01 2.15E-01 5.42E-01
163 singlet -79.625458 6.32 50990 196.119 3.16E-02 -9.11E-03 -4.34E-01 1.22E-01 4.52E-01
164 singlet -79.624812 6.34 51132 195.576 1.09E-02 -2.62E-01 3.12E-03 3.72E-02 2.65E-01
165 singlet -79.624506 6.35 51199 195.319 1.13E-02 -2.03E-01 1.77E-01 -9.73E-03 2.69E-01
166 singlet -79.624418 6.35 51218 195.246 5.33E-03 1.24E-01 1.18E-01 -6.81E-02 1.85E-01
167 singlet -79.624099 6.36 51288 194.978 8.00E-03 2.03E-01 9.66E-02 -2.41E-02 2.26E-01
168 singlet -79.623878 6.36 51337 194.794 1.41E-02 1.61E-01 -7.74E-02 -2.42E-01 3.01E-01
169 singlet -79.623741 6.37 51367 194.681 2.21E-03 -6.55E-02 -9.47E-02 -3.02E-02 1.19E-01
170 singlet -79.623529 6.37 51413 194.504 6.06E-03 -1.45E-01 -3.12E-02 1.28E-01 1.97E-01
171 singlet -79.623018 6.39 51525 194.081 3.90E-02 -8.39E-02 4.33E-01 2.32E-01 4.99E-01
172 singlet -79.622872 6.39 51557 193.960 1.23E-02 1.44E-01 2.25E-01 8.46E-02 2.80E-01
173 singlet -79.622219 6.41 51701 193.422 5.71E-03 -2.25E-02 -1.32E-01 1.35E-01 1.90E-01
174 singlet -79.622068 6.41 51734 193.299 3.82E-02 -5.85E-02 -4.89E-01 4.95E-03 4.93E-01
175 singlet -79.621863 6.42 51779 193.131 1.36E-02 -1.89E-01 -9.43E-02 -2.03E-01 2.94E-01
176 singlet -79.621576 6.43 51842 192.896 1.17E-02 1.93E-01 -1.68E-01 9.33E-02 2.73E-01
177 singlet -79.621467 6.43 51866 192.807 3.33E-02 -1.73E-01 -3.65E-01 -2.18E-01 4.60E-01
178 singlet -79.621146 6.44 51936 192.546 2.83E-02 -1.89E-01 -3.78E-01 1.70E-02 4.24E-01
179 singlet -79.620822 6.45 52007 192.283 6.85E-02 -2.75E-01 5.97E-01 -3.16E-02 6.58E-01
180 singlet -79.620730 6.45 52028 192.207 2.71E-02 3.69E-01 -5.25E-03 -1.87E-01 4.14E-01
181 singlet -79.620474 6.46 52084 192.001 1.49E-02 2.46E-02 9.35E-02 -2.91E-01 3.07E-01
182 singlet -79.620168 6.47 52151 191.753 8.96E-03 -1.79E-01 -1.11E-01 1.08E-01 2.37E-01
183 singlet -79.619807 6.48 52230 191.463 1.51E-02 2.27E-01 -8.81E-03 -2.09E-01 3.09E-01
184 singlet -79.619532 6.48 52291 191.241 2.81E-02 1.28E-01 -3.81E-01 -1.25E-01 4.21E-01
185 singlet -79.619267 6.49 52349 191.029 1.22E-02 -1.59E-01 2.27E-01 6.89E-03 2.77E-01
186 singlet -79.619108 6.49 52384 190.902 2.52E-02 -3.50E-01 -1.65E-01 9.22E-02 3.97E-01
187 singlet -79.618782 6.50 52455 190.641 1.63E-02 3.05E-02 2.96E-01 1.19E-01 3.20E-01
188 singlet -79.618643 6.51 52486 190.530 5.52E-03 1.74E-01 -1.40E-02 6.40E-02 1.86E-01
189 singlet -79.618329 6.52 52555 190.280 5.12E-03 1.33E-01 -2.36E-02 -1.17E-01 1.79E-01
190 singlet -79.618142 6.52 52596 190.132 3.42E-03 -3.22E-02 1.31E-01 5.69E-02 1.46E-01
191 singlet -79.618013 6.52 52624 190.029 4.62E-03 3.02E-02 -1.52E-01 6.82E-02 1.70E-01
192 singlet -79.617661 6.53 52701 189.751 5.29E-02 -1.33E-01 -4.41E-01 -3.43E-01 5.75E-01
193 singlet -79.617424 6.54 52753 189.564 2.27E-02 -3.37E-01 -1.67E-01 1.17E-02 3.77E-01
194 singlet -79.616975 6.55 52852 189.210 1.60E-02 -2.82E-01 -6.75E-02 -1.24E-01 3.15E-01
195 singlet -79.616933 6.55 52861 189.178 2.74E-02 -1.62E-01 3.78E-01 -2.97E-02 4.13E-01
196 singlet -79.616773 6.56 52896 189.052 1.40E-02 1.33E-01 8.67E-02 -2.49E-01 2.95E-01
197 singlet -79.616584 6.56 52938 188.904 4.23E-02 1.98E-01 4.63E-01 9.97E-02 5.13E-01
198 singlet -79.616297 6.57 53000 188.680 1.02E-02 -8.22E-02 -1.99E-01 -1.31E-01 2.52E-01
199 singlet -79.616097 6.58 53044 188.523 2.05E-03 -5.39E-02 5.02E-02 8.54E-02 1.12E-01
200 singlet -79.615950 6.58 53077 188.409 2.49E-03 4.76E-02 1.14E-01 5.89E-03 1.24E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.88Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 98a -0.0124 2.62
97a -4.6331 98a -0.0124 95.52

2 singlet∆E (eV): 4.02Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.9318 100a 0.4112 4.21
96a -4.9318 101a 0.4472 3.63
97a -4.6331 99a 0.1496 81.56
97a -4.6331 100a 0.4112 3.47
97a -4.6331 101a 0.4472 2.7

3 singlet∆E (eV): 4.15Osc. strength : 8.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 98a -0.0124 1.12
94a -4.9469 99a 0.1496 3.37
96a -4.9318 98a -0.0124 8.85
96a -4.9318 99a 0.1496 26.18
96a -4.9318 100a 0.4112 1.38
96a -4.9318 101a 0.4472 2.69
96a -4.9318 105a 0.8350 1.4
97a -4.6331 100a 0.4112 26.81
97a -4.6331 101a 0.4472 22.14

4 singlet∆E (eV): 4.22Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 98a -0.0124 14.17
94a -4.9469 99a 0.1496 21.36
94a -4.9469 100a 0.4112 28.59
94a -4.9469 101a 0.4472 1.67
94a -4.9469 102a 0.5552 1.57
94a -4.9469 103a 0.6518 2.87
94a -4.9469 104a 0.7836 4.72
94a -4.9469 105a 0.8350 4.38
95a -4.9345 99a 0.1496 1.56
95a -4.9345 100a 0.4112 1.48

5 singlet∆E (eV): 4.23Osc. strength : 5.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 100a 0.4112 2.89
95a -4.9345 98a -0.0124 6.63
95a -4.9345 99a 0.1496 41.37
95a -4.9345 100a 0.4112 4.22
95a -4.9345 101a 0.4472 33.33
95a -4.9345 105a 0.8350 4.02
95a -4.9345 106a 0.8708 1.05

6 singlet∆E (eV): 4.24Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9345 98a -0.0124 16.15
95a -4.9345 99a 0.1496 2.07
95a -4.9345 100a 0.4112 2.3
95a -4.9345 101a 0.4472 1.49
95a -4.9345 102a 0.5552 46.33
95a -4.9345 104a 0.7836 9.92
95a -4.9345 106a 0.8708 4.05
95a -4.9345 107a 0.9732 8.12
95a -4.9345 110a 1.1753 1.42
97a -4.6331 102a 0.5552 2.12

7 singlet∆E (eV): 4.26Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 99a 0.1496 11.79
94a -4.9469 102a 0.5552 25.53
94a -4.9469 104a 0.7836 9.07
94a -4.9469 106a 0.8708 2.38
94a -4.9469 107a 0.9732 4.99
96a -4.9318 98a -0.0124 25.54
96a -4.9318 99a 0.1496 7.14
96a -4.9318 102a 0.5552 3.88
96a -4.9318 104a 0.7836 1.38

8 singlet∆E (eV): 4.27Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 98a -0.0124 1.44
94a -4.9469 98a -0.0124 11.8
94a -4.9469 99a 0.1496 7.5
94a -4.9469 102a 0.5552 10.55
94a -4.9469 104a 0.7836 3.76
94a -4.9469 107a 0.9732 2.01
96a -4.9318 98a -0.0124 50.29
96a -4.9318 99a 0.1496 2.75
97a -4.6331 101a 0.4472 1.73
97a -4.6331 102a 0.5552 1.58

9 singlet∆E (eV): 4.33Osc. strength : 5.90E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9345 102a 0.5552 1.96
96a -4.9318 104a 0.7836 4.77
96a -4.9318 107a 0.9732 1.18
97a -4.6331 100a 0.4112 14.72
97a -4.6331 101a 0.4472 6.96
97a -4.6331 102a 0.5552 60.13

10 singlet∆E (eV): 4.43Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9345 98a -0.0124 75.07
95a -4.9345 99a 0.1496 3.49
95a -4.9345 101a 0.4472 3.16
95a -4.9345 102a 0.5552 11.41
95a -4.9345 104a 0.7836 2.37
95a -4.9345 107a 0.9732 1.24

11 singlet∆E (eV): 4.47Osc. strength : 9.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 99a 0.1496 3.06
96a -4.9318 100a 0.4112 7.48
96a -4.9318 101a 0.4472 8.05
96a -4.9318 106a 0.8708 1.23
97a -4.6331 99a 0.1496 11.6
97a -4.6331 100a 0.4112 11.72
97a -4.6331 101a 0.4472 18.48
97a -4.6331 102a 0.5552 16.11
97a -4.6331 103a 0.6518 4.2
97a -4.6331 105a 0.8350 8.97

12 singlet∆E (eV): 4.48Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 98a -0.0124 68.07
94a -4.9469 99a 0.1496 2
94a -4.9469 100a 0.4112 4.55
94a -4.9469 102a 0.5552 8.56
94a -4.9469 104a 0.7836 3.99
94a -4.9469 105a 0.8350 1.33
96a -4.9318 98a -0.0124 5.03

13 singlet∆E (eV): 4.55Osc. strength : 7.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 99a 0.1496 1.32
96a -4.9318 100a 0.4112 13.23
96a -4.9318 101a 0.4472 2.27
96a -4.9318 102a 0.5552 1.57
97a -4.6331 100a 0.4112 15.74
97a -4.6331 101a 0.4472 9.98
97a -4.6331 102a 0.5552 6.12
97a -4.6331 103a 0.6518 25.1
97a -4.6331 104a 0.7836 1.48
97a -4.6331 105a 0.8350 11.2

14 singlet∆E (eV): 4.56Osc. strength : 6.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 99a 0.1496 6.04
96a -4.9318 98a -0.0124 1.77
96a -4.9318 99a 0.1496 44.17
96a -4.9318 102a 0.5552 1.36
96a -4.9318 105a 0.8350 3.02
97a -4.6331 100a 0.4112 15.38
97a -4.6331 101a 0.4472 13.17
97a -4.6331 104a 0.7836 7.33

15 singlet∆E (eV): 4.61Osc. strength : 7.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9869 102a 0.5552 1.1
96a -4.9318 99a 0.1496 4.57
96a -4.9318 101a 0.4472 6.42
96a -4.9318 102a 0.5552 8.07
97a -4.6331 101a 0.4472 8.1
97a -4.6331 103a 0.6518 12.96
97a -4.6331 104a 0.7836 19.45
97a -4.6331 105a 0.8350 9.22
97a -4.6331 106a 0.8708 16.05
97a -4.6331 108a 1.0616 2.05

16 singlet∆E (eV): 4.64Osc. strength : 7.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 102a 0.5552 2.11
96a -4.9318 100a 0.4112 9.62
96a -4.9318 101a 0.4472 4.58
96a -4.9318 102a 0.5552 15.43
96a -4.9318 109a 1.0854 1.46
97a -4.6331 101a 0.4472 2.8
97a -4.6331 103a 0.6518 19.09
97a -4.6331 104a 0.7836 9.72
97a -4.6331 105a 0.8350 1.43
97a -4.6331 106a 0.8708 9.13

17 singlet∆E (eV): 4.67Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.9318 99a 0.1496 1.4
96a -4.9318 100a 0.4112 1.5
96a -4.9318 101a 0.4472 3.47
96a -4.9318 105a 0.8350 2.39
96a -4.9318 109a 1.0854 1.76
97a -4.6331 100a 0.4112 1.22
97a -4.6331 101a 0.4472 3.81
97a -4.6331 103a 0.6518 29.25
97a -4.6331 104a 0.7836 2.58
97a -4.6331 105a 0.8350 5.45

18 singlet∆E (eV): 4.70Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 99a 0.1496 1.55
94a -4.9469 100a 0.4112 1.49
94a -4.9469 107a 0.9732 1
95a -4.9345 99a 0.1496 40.32
95a -4.9345 100a 0.4112 4.41
95a -4.9345 101a 0.4472 16.13
95a -4.9345 102a 0.5552 1.59
95a -4.9345 104a 0.7836 1.26
95a -4.9345 105a 0.8350 14.17
95a -4.9345 106a 0.8708 3.64

19 singlet∆E (eV): 4.71Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 99a 0.1496 35.24
94a -4.9469 100a 0.4112 9.9
94a -4.9469 101a 0.4472 1.62
94a -4.9469 102a 0.5552 5.82
94a -4.9469 103a 0.6518 4.03
94a -4.9469 105a 0.8350 11.65
94a -4.9469 107a 0.9732 5.95
94a -4.9469 110a 1.1753 2.73
95a -4.9345 99a 0.1496 2.01
95a -4.9345 100a 0.4112 1.34

20 singlet∆E (eV): 4.75Osc. strength : 5.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 102a 0.5552 1.66
94a -4.9469 101a 0.4472 1.96
94a -4.9469 106a 0.8708 1.09
96a -4.9318 100a 0.4112 3.38
96a -4.9318 101a 0.4472 3.33
96a -4.9318 102a 0.5552 9.61
96a -4.9318 105a 0.8350 1.55
96a -4.9318 106a 0.8708 4.42
96a -4.9318 107a 0.9732 5.09
96a -4.9318 108a 1.0616 2.21

21 singlet∆E (eV): 4.81Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 102a 0.5552 1.11
93a -5.6625 100a 0.4112 1.57
96a -4.9318 101a 0.4472 3.68
96a -4.9318 102a 0.5552 2.67
96a -4.9318 103a 0.6518 3.95
96a -4.9318 105a 0.8350 7.28
96a -4.9318 106a 0.8708 5.71
96a -4.9318 107a 0.9732 1.73
96a -4.9318 110a 1.1753 1.02
96a -4.9318 111a 1.2413 1.46

22 singlet∆E (eV): 4.85Osc. strength : 4.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9345 100a 0.4112 49.39
95a -4.9345 101a 0.4472 7.26
95a -4.9345 102a 0.5552 1.56
95a -4.9345 106a 0.8708 11.24
95a -4.9345 108a 1.0616 5.2
95a -4.9345 109a 1.0854 7.16
96a -4.9318 100a 0.4112 6.05
96a -4.9318 103a 0.6518 1.52
97a -4.6331 104a 0.7836 1.36
97a -4.6331 105a 0.8350 2.72

23 singlet∆E (eV): 4.85Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 100a 0.4112 4.66
95a -4.9345 100a 0.4112 7.41
95a -4.9345 106a 0.8708 1.65
95a -4.9345 109a 1.0854 1.02
96a -4.9318 100a 0.4112 31.58
96a -4.9318 103a 0.6518 6.78
96a -4.9318 104a 0.7836 1.09
97a -4.6331 102a 0.5552 1.06
97a -4.6331 104a 0.7836 11.42
97a -4.6331 105a 0.8350 14.05

24 singlet∆E (eV): 4.87Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 102a 0.5552 3.26
94a -4.9469 103a 0.6518 1.49
96a -4.9318 102a 0.5552 31.68
96a -4.9318 103a 0.6518 12.81
96a -4.9318 105a 0.8350 1.31
96a -4.9318 107a 0.9732 2.47
97a -4.6331 104a 0.7836 17.46
97a -4.6331 107a 0.9732 10.46
97a -4.6331 108a 1.0616 1.92
97a -4.6331 110a 1.1753 4.8

25 singlet∆E (eV): 4.90Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.9318 99a 0.1496 1.17
96a -4.9318 101a 0.4472 42.5
96a -4.9318 105a 0.8350 3.72
96a -4.9318 106a 0.8708 1.25
96a -4.9318 107a 0.9732 1.62
96a -4.9318 111a 1.2413 1.27
96a -4.9318 112a 1.2972 1.63
97a -4.6331 99a 0.1496 1.26
97a -4.6331 104a 0.7836 8.22
97a -4.6331 105a 0.8350 17.45

26 singlet∆E (eV): 4.90Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 98a -0.0124 1.48
94a -4.9469 100a 0.4112 5.75
94a -4.9469 101a 0.4472 35.47
94a -4.9469 103a 0.6518 2.23
94a -4.9469 104a 0.7836 4.59
94a -4.9469 105a 0.8350 3.77
94a -4.9469 106a 0.8708 1.39
94a -4.9469 107a 0.9732 9.28
94a -4.9469 108a 1.0616 6.22
94a -4.9469 109a 1.0854 3.58

27 singlet∆E (eV): 4.92Osc. strength : 4.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 99a 0.1496 1.42
94a -4.9469 100a 0.4112 9.26
94a -4.9469 101a 0.4472 18.18
94a -4.9469 103a 0.6518 4.52
94a -4.9469 106a 0.8708 18.59
94a -4.9469 107a 0.9732 15.08
94a -4.9469 109a 1.0854 10.45
94a -4.9469 111a 1.2413 3.07
96a -4.9318 101a 0.4472 1.03
96a -4.9318 103a 0.6518 2.92

28 singlet∆E (eV): 4.93Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 98a -0.0124 38.95
93a -5.6625 102a 0.5552 1.97
94a -4.9469 101a 0.4472 2.67
94a -4.9469 103a 0.6518 1.14
94a -4.9469 104a 0.7836 2.32
94a -4.9469 105a 0.8350 1.11
94a -4.9469 106a 0.8708 2.41
95a -4.9345 103a 0.6518 1.24
96a -4.9318 100a 0.4112 1.26
96a -4.9318 101a 0.4472 1.74

29 singlet∆E (eV): 4.95Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 98a -0.0124 38.88
94a -4.9469 103a 0.6518 1.98
94a -4.9469 106a 0.8708 1.16
96a -4.9318 100a 0.4112 1.72
96a -4.9318 102a 0.5552 3.94
96a -4.9318 103a 0.6518 18.93
96a -4.9318 105a 0.8350 1.82
96a -4.9318 106a 0.8708 2.02
96a -4.9318 109a 1.0854 1.01
97a -4.6331 98a -0.0124 1.4

30 singlet∆E (eV): 4.96Osc. strength : 8.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 98a -0.0124 2.55
94a -4.9469 100a 0.4112 4.44
94a -4.9469 101a 0.4472 3.93
94a -4.9469 103a 0.6518 7.89
94a -4.9469 104a 0.7836 1.36
94a -4.9469 109a 1.0854 1.06
94a -4.9469 110a 1.1753 1.9
95a -4.9345 100a 0.4112 7.14
95a -4.9345 102a 0.5552 1.61
95a -4.9345 103a 0.6518 15.12

31 singlet∆E (eV): 4.97Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 99a 0.1496 1.73
94a -4.9469 100a 0.4112 7.01
94a -4.9469 101a 0.4472 12.69
94a -4.9469 103a 0.6518 16.2
94a -4.9469 105a 0.8350 3.69
94a -4.9469 106a 0.8708 2.7
94a -4.9469 109a 1.0854 2.06
94a -4.9469 110a 1.1753 5.86
95a -4.9345 100a 0.4112 5.79
95a -4.9345 103a 0.6518 8.99

32 singlet∆E (eV): 4.98Osc. strength : 4.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 98a -0.0124 9.49
93a -5.6625 102a 0.5552 4.62
94a -4.9469 100a 0.4112 1.66
94a -4.9469 103a 0.6518 2.18
94a -4.9469 104a 0.7836 1.93
94a -4.9469 106a 0.8708 1.62
95a -4.9345 100a 0.4112 1.12
95a -4.9345 106a 0.8708 2.08
95a -4.9345 109a 1.0854 1.3
96a -4.9318 102a 0.5552 1.92

33 singlet∆E (eV): 5.01Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9345 99a 0.1496 6.26
95a -4.9345 101a 0.4472 23.23
95a -4.9345 104a 0.7836 1.04
95a -4.9345 105a 0.8350 23.31
95a -4.9345 106a 0.8708 13.94
95a -4.9345 108a 1.0616 2.42
95a -4.9345 109a 1.0854 1.12
95a -4.9345 110a 1.1753 1.95
95a -4.9345 111a 1.2413 6.78
95a -4.9345 112a 1.2972 12

34 singlet∆E (eV): 5.02Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 99a 0.1496 1.32
95a -4.9345 100a 0.4112 5.93
95a -4.9345 103a 0.6518 41.63
95a -4.9345 106a 0.8708 3.26
95a -4.9345 107a 0.9732 4.75
95a -4.9345 109a 1.0854 14.09
95a -4.9345 111a 1.2413 3.42
95a -4.9345 113a 1.4054 2.95
96a -4.9318 103a 0.6518 3.19
97a -4.6331 105a 0.8350 1.07

35 singlet∆E (eV): 5.04Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 99a 0.1496 8.73
94a -4.9469 99a 0.1496 1.12
94a -4.9469 100a 0.4112 3.15
94a -4.9469 103a 0.6518 1.69
94a -4.9469 105a 0.8350 1.8
94a -4.9469 106a 0.8708 2.41
94a -4.9469 107a 0.9732 1.02
94a -4.9469 110a 1.1753 1.4
94a -4.9469 111a 1.2413 1.73
94a -4.9469 112a 1.2972 1.09

36 singlet∆E (eV): 5.07Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9869 98a -0.0124 1.3
93a -5.6625 99a 0.1496 10.83
93a -5.6625 105a 0.8350 1.38
94a -4.9469 99a 0.1496 1.07
94a -4.9469 103a 0.6518 15.88
94a -4.9469 104a 0.7836 4.13
94a -4.9469 105a 0.8350 5.61
94a -4.9469 106a 0.8708 2.05
94a -4.9469 107a 0.9732 1.48
94a -4.9469 110a 1.1753 2.17

37 singlet∆E (eV): 5.08Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 105a 0.8350 1.14
94a -4.9469 103a 0.6518 22.04
94a -4.9469 104a 0.7836 1.57
94a -4.9469 105a 0.8350 4.61
94a -4.9469 107a 0.9732 1.96
94a -4.9469 111a 1.2413 1.39
96a -4.9318 103a 0.6518 1.76
96a -4.9318 106a 0.8708 14.08
96a -4.9318 112a 1.2972 1.6
97a -4.6331 105a 0.8350 8.7

38 singlet∆E (eV): 5.12Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 99a 0.1496 53.1
93a -5.6625 100a 0.4112 1.2
93a -5.6625 101a 0.4472 1.02
96a -4.9318 100a 0.4112 1.42
96a -4.9318 101a 0.4472 2.35
96a -4.9318 104a 0.7836 3.33
96a -4.9318 105a 0.8350 1.92
96a -4.9318 109a 1.0854 1.42
97a -4.6331 105a 0.8350 2.47
97a -4.6331 106a 0.8708 3.37

39 singlet∆E (eV): 5.15Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 102a 0.5552 1.8
94a -4.9469 107a 0.9732 2.2
95a -4.9345 103a 0.6518 1.58
96a -4.9318 103a 0.6518 1.25
96a -4.9318 106a 0.8708 3.35
96a -4.9318 107a 0.9732 28.85
96a -4.9318 108a 1.0616 2.54
97a -4.6331 102a 0.5552 1.42
97a -4.6331 107a 0.9732 11.1
97a -4.6331 108a 1.0616 10.29

40 singlet∆E (eV): 5.17Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9869 98a -0.0124 5.22
92a -5.9167 98a -0.0124 13.98
94a -4.9469 105a 0.8350 1.17
94a -4.9469 106a 0.8708 1.44
96a -4.9318 102a 0.5552 1.27
96a -4.9318 104a 0.7836 2.41
96a -4.9318 105a 0.8350 4.7
96a -4.9318 106a 0.8708 9.69
96a -4.9318 107a 0.9732 5
96a -4.9318 109a 1.0854 2.59

41 singlet∆E (eV): 5.17Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 98a -0.0124 16.97
91a -5.9869 98a -0.0124 6.2
92a -5.9167 98a -0.0124 39.52
92a -5.9167 99a 0.1496 2.35
93a -5.6625 100a 0.4112 1.35
93a -5.6625 101a 0.4472 1.02
94a -4.9469 104a 0.7836 1.81
96a -4.9318 98a -0.0124 1.02
96a -4.9318 105a 0.8350 4.01
97a -4.6331 107a 0.9732 2.58

42 singlet∆E (eV): 5.18Osc. strength : 4.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 100a 0.4112 2.63
94a -4.9469 101a 0.4472 1.33
94a -4.9469 102a 0.5552 24.76
94a -4.9469 104a 0.7836 35.72
94a -4.9469 107a 0.9732 14.94
96a -4.9318 102a 0.5552 2.06
96a -4.9318 104a 0.7836 3.31
96a -4.9318 105a 0.8350 1.87

43 singlet∆E (eV): 5.20Osc. strength : 6.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 98a -0.0124 5.81
90a -6.0510 99a 0.1496 1.89
92a -5.9167 98a -0.0124 4.3
92a -5.9167 99a 0.1496 1.65
93a -5.6625 101a 0.4472 1.79
94a -4.9469 105a 0.8350 1.95
96a -4.9318 103a 0.6518 5.56
96a -4.9318 104a 0.7836 3.92
96a -4.9318 105a 0.8350 13.24
96a -4.9318 106a 0.8708 3.13

44 singlet∆E (eV): 5.21Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 98a -0.0124 2.28
91a -5.9869 98a -0.0124 8.3
94a -4.9469 102a 0.5552 1.29
94a -4.9469 109a 1.0854 1.38
95a -4.9345 102a 0.5552 5
95a -4.9345 104a 0.7836 14.33
95a -4.9345 106a 0.8708 1.7
96a -4.9318 103a 0.6518 1.27
96a -4.9318 107a 0.9732 4.73
96a -4.9318 109a 1.0854 18.93

45 singlet∆E (eV): 5.22Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9869 98a -0.0124 3.01
94a -4.9469 104a 0.7836 1.09
95a -4.9345 102a 0.5552 16.6
95a -4.9345 104a 0.7836 40.45
95a -4.9345 106a 0.8708 3.23
95a -4.9345 107a 0.9732 4.21
95a -4.9345 108a 1.0616 2.16
95a -4.9345 109a 1.0854 2.21
96a -4.9318 107a 0.9732 1.69
96a -4.9318 109a 1.0854 4.24

46 singlet∆E (eV): 5.23Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 98a -0.0124 33.82
91a -5.9869 98a -0.0124 35.74
92a -5.9167 99a 0.1496 2.69
96a -4.9318 104a 0.7836 1.98
96a -4.9318 106a 0.8708 1.6
96a -4.9318 109a 1.0854 8.55
97a -4.6331 107a 0.9732 1.31

47 singlet∆E (eV): 5.26Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 98a -0.0124 1.55
91a -5.9869 98a -0.0124 3.11
92a -5.9167 99a 0.1496 16.81
93a -5.6625 100a 0.4112 2.14
93a -5.6625 101a 0.4472 2.19
94a -4.9469 103a 0.6518 1.42
96a -4.9318 103a 0.6518 5.25
96a -4.9318 104a 0.7836 1.83
96a -4.9318 106a 0.8708 3.44
96a -4.9318 108a 1.0616 3.82

48 singlet∆E (eV): 5.27Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 98a -0.0124 14.62
91a -5.9869 98a -0.0124 10.62
91a -5.9869 99a 0.1496 10.48
92a -5.9167 98a -0.0124 11.08
92a -5.9167 99a 0.1496 11.67
92a -5.9167 101a 0.4472 1.45
94a -4.9469 104a 0.7836 1.05
94a -4.9469 105a 0.8350 2.85
94a -4.9469 106a 0.8708 2.44
94a -4.9469 108a 1.0616 2.39

49 singlet∆E (eV): 5.28Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 98a -0.0124 1.6
90a -6.0510 99a 0.1496 11.57
91a -5.9869 98a -0.0124 4.8
91a -5.9869 99a 0.1496 10.52
91a -5.9869 101a 0.4472 2.19
92a -5.9167 99a 0.1496 6.61
93a -5.6625 100a 0.4112 2.95
93a -5.6625 101a 0.4472 1.5
93a -5.6625 102a 0.5552 1.36
93a -5.6625 103a 0.6518 2.23

50 singlet∆E (eV): 5.29Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 98a -0.0124 1.52
90a -6.0510 99a 0.1496 3.61
91a -5.9869 98a -0.0124 1.92
92a -5.9167 98a -0.0124 2.67
93a -5.6625 100a 0.4112 1.23
94a -4.9469 101a 0.4472 5.87
94a -4.9469 102a 0.5552 4.09
94a -4.9469 104a 0.7836 2.72
94a -4.9469 105a 0.8350 10.96
94a -4.9469 106a 0.8708 21.11

51 singlet∆E (eV): 5.30Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 99a 0.1496 5.67
91a -5.9869 99a 0.1496 1.86
92a -5.9167 98a -0.0124 1.48
92a -5.9167 99a 0.1496 5.47
93a -5.6625 100a 0.4112 1.88
93a -5.6625 101a 0.4472 3.76
94a -4.9469 101a 0.4472 1.12
94a -4.9469 105a 0.8350 2.03
94a -4.9469 106a 0.8708 3.2
94a -4.9469 110a 1.1753 1.71

52 singlet∆E (eV): 5.31Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 98a -0.0124 2.6
91a -5.9869 99a 0.1496 18.84
91a -5.9869 101a 0.4472 1.48
92a -5.9167 98a -0.0124 3.31
92a -5.9167 99a 0.1496 7.45
92a -5.9167 101a 0.4472 1.62
93a -5.6625 101a 0.4472 1.1
94a -4.9469 105a 0.8350 1.96
94a -4.9469 108a 1.0616 1.8
95a -4.9345 103a 0.6518 3.22

53 singlet∆E (eV): 5.33Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9345 100a 0.4112 3.61
95a -4.9345 102a 0.5552 3.75
95a -4.9345 103a 0.6518 5.44
95a -4.9345 104a 0.7836 2.6
95a -4.9345 105a 0.8350 32.35
95a -4.9345 106a 0.8708 2.85
95a -4.9345 107a 0.9732 5.68
95a -4.9345 108a 1.0616 5.16
95a -4.9345 109a 1.0854 3.69
95a -4.9345 111a 1.2413 8.88

54 singlet∆E (eV): 5.36Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 102a 0.5552 2.71
88a -6.4158 104a 0.7836 1.35
89a -6.1467 98a -0.0124 25.37
89a -6.1467 99a 0.1496 5.66
89a -6.1467 100a 0.4112 3.59
89a -6.1467 102a 0.5552 1.17
90a -6.0510 98a -0.0124 1.76
90a -6.0510 99a 0.1496 10.61
91a -5.9869 98a -0.0124 3
91a -5.9869 99a 0.1496 7.11

55 singlet∆E (eV): 5.36Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 98a -0.0124 2.41
90a -6.0510 99a 0.1496 8.42
91a -5.9869 99a 0.1496 2.83
93a -5.6625 100a 0.4112 6.56
93a -5.6625 101a 0.4472 3.3
93a -5.6625 102a 0.5552 3.47
94a -4.9469 105a 0.8350 2.4
96a -4.9318 104a 0.7836 5.6
96a -4.9318 105a 0.8350 14.84
96a -4.9318 106a 0.8708 2.88

56 singlet∆E (eV): 5.37Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 98a -0.0124 24.39
89a -6.1467 99a 0.1496 7.51
89a -6.1467 100a 0.4112 1.09
90a -6.0510 98a -0.0124 5.9
91a -5.9869 98a -0.0124 5.58
91a -5.9869 99a 0.1496 7.5
91a -5.9869 100a 0.4112 3.46
92a -5.9167 98a -0.0124 3.34
92a -5.9167 99a 0.1496 10.79
92a -5.9167 101a 0.4472 4.03

57 singlet∆E (eV): 5.39Osc. strength : 9.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 98a -0.0124 1.47
95a -4.9345 100a 0.4112 1.43
95a -4.9345 102a 0.5552 2.76
95a -4.9345 105a 0.8350 3.11
95a -4.9345 106a 0.8708 5.45
95a -4.9345 107a 0.9732 29.3
95a -4.9345 108a 1.0616 14.79
95a -4.9345 109a 1.0854 19.68
95a -4.9345 111a 1.2413 2.6
95a -4.9345 113a 1.4054 1.39

58 singlet∆E (eV): 5.40Osc. strength : 4.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 98a -0.0124 1.1
90a -6.0510 99a 0.1496 2.77
91a -5.9869 99a 0.1496 4.54
93a -5.6625 100a 0.4112 5.46
93a -5.6625 102a 0.5552 1.53
95a -4.9345 104a 0.7836 8.31
95a -4.9345 106a 0.8708 6.83
95a -4.9345 107a 0.9732 3.6
95a -4.9345 108a 1.0616 6.94
95a -4.9345 110a 1.1753 4.61

59 singlet∆E (eV): 5.41Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 100a 0.4112 3.58
93a -5.6625 102a 0.5552 1.7
94a -4.9469 106a 0.8708 2.97
95a -4.9345 102a 0.5552 1.34
95a -4.9345 104a 0.7836 10.51
95a -4.9345 106a 0.8708 7.11
95a -4.9345 107a 0.9732 8.29
95a -4.9345 108a 1.0616 8.29
95a -4.9345 110a 1.1753 4.45
95a -4.9345 111a 1.2413 1.84

60 singlet∆E (eV): 5.42Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9469 100a 0.4112 1.95
94a -4.9469 103a 0.6518 1.44
94a -4.9469 105a 0.8350 14.73
94a -4.9469 106a 0.8708 8.09
94a -4.9469 107a 0.9732 1.2
94a -4.9469 108a 1.0616 3.47
94a -4.9469 109a 1.0854 19.5
94a -4.9469 110a 1.1753 11.06
94a -4.9469 111a 1.2413 6.26
94a -4.9469 114a 1.5304 2.55

61 singlet∆E (eV): 5.43Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 98a -0.0124 2.46
89a -6.1467 99a 0.1496 1.06
90a -6.0510 99a 0.1496 1.31
91a -5.9869 99a 0.1496 2.52
93a -5.6625 100a 0.4112 3.91
93a -5.6625 101a 0.4472 1.95
93a -5.6625 102a 0.5552 9.94
93a -5.6625 103a 0.6518 2.86
94a -4.9469 109a 1.0854 2.3
94a -4.9469 110a 1.1753 1.57

62 singlet∆E (eV): 5.44Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 98a -0.0124 2.74
91a -5.9869 99a 0.1496 2.04
93a -5.6625 100a 0.4112 4.36
93a -5.6625 101a 0.4472 3.36
93a -5.6625 102a 0.5552 21.2
94a -4.9469 108a 1.0616 1.36
95a -4.9345 107a 0.9732 1.2
96a -4.9318 104a 0.7836 1.18
96a -4.9318 106a 0.8708 1.99
96a -4.9318 108a 1.0616 14.85

63 singlet∆E (eV): 5.46Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 1.13
87a -6.4439 102a 0.5552 6.27
88a -6.4158 102a 0.5552 8.1
88a -6.4158 104a 0.7836 3.57
88a -6.4158 106a 0.8708 1.62
88a -6.4158 107a 0.9732 2.85
89a -6.1467 98a -0.0124 4.41
89a -6.1467 99a 0.1496 19.52
89a -6.1467 102a 0.5552 5.84
91a -5.9869 98a -0.0124 1.37

64 singlet∆E (eV): 5.48Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 1.36
87a -6.4439 102a 0.5552 3.22
87a -6.4439 104a 0.7836 3.73
87a -6.4439 107a 0.9732 1.61
88a -6.4158 98a -0.0124 1.6
88a -6.4158 102a 0.5552 6.42
91a -5.9869 100a 0.4112 1.04
91a -5.9869 102a 0.5552 1.49
94a -4.9469 105a 0.8350 5.52
94a -4.9469 106a 0.8708 3.71

65 singlet∆E (eV): 5.49Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 104a 0.7836 2.89
87a -6.4439 107a 0.9732 1.46
88a -6.4158 98a -0.0124 2.68
88a -6.4158 102a 0.5552 11.3
89a -6.1467 98a -0.0124 3.78
89a -6.1467 99a 0.1496 6.71
89a -6.1467 104a 0.7836 1.29
93a -5.6625 102a 0.5552 9.74
93a -5.6625 105a 0.8350 1.02
95a -4.9345 112a 1.2972 4.93

66 singlet∆E (eV): 5.49Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 102a 0.5552 3.15
89a -6.1467 98a -0.0124 11.13
89a -6.1467 99a 0.1496 9.1
89a -6.1467 100a 0.4112 1.39
91a -5.9869 100a 0.4112 3.03
92a -5.9167 102a 0.5552 5.31
93a -5.6625 101a 0.4472 1.53
94a -4.9469 105a 0.8350 1.33
94a -4.9469 106a 0.8708 1.1
94a -4.9469 108a 1.0616 5.01

67 singlet∆E (eV): 5.50Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 2.9
87a -6.4439 100a 0.4112 1.18
87a -6.4439 102a 0.5552 10.45
87a -6.4439 104a 0.7836 4.93
87a -6.4439 106a 0.8708 1.06
87a -6.4439 107a 0.9732 1.5
88a -6.4158 98a -0.0124 2.78
88a -6.4158 102a 0.5552 4.24
88a -6.4158 104a 0.7836 3.34
88a -6.4158 107a 0.9732 1.35

68 singlet∆E (eV): 5.50Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 102a 0.5552 1.13
90a -6.0510 99a 0.1496 2.97
91a -5.9869 100a 0.4112 1.07
92a -5.9167 99a 0.1496 2.45
93a -5.6625 99a 0.1496 1.08
93a -5.6625 100a 0.4112 8.24
93a -5.6625 101a 0.4472 2.65
93a -5.6625 104a 0.7836 1.3
93a -5.6625 106a 0.8708 2.55
94a -4.9469 108a 1.0616 2.18

69 singlet∆E (eV): 5.52Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 100a 0.4112 12.56
93a -5.6625 101a 0.4472 6.85
93a -5.6625 102a 0.5552 8.36
93a -5.6625 108a 1.0616 1.25
94a -4.9469 103a 0.6518 1.85
94a -4.9469 106a 0.8708 2.52
94a -4.9469 111a 1.2413 7.54
94a -4.9469 112a 1.2972 6.64
94a -4.9469 113a 1.4054 2.12
94a -4.9469 115a 1.6899 2.92

70 singlet∆E (eV): 5.53Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 102a 0.5552 1.02
93a -5.6625 100a 0.4112 1.21
94a -4.9469 112a 1.2972 1.07
95a -4.9345 106a 0.8708 4.01
95a -4.9345 107a 0.9732 5.25
95a -4.9345 108a 1.0616 15.45
95a -4.9345 109a 1.0854 10.75
95a -4.9345 110a 1.1753 4.88
95a -4.9345 111a 1.2413 20.97
95a -4.9345 113a 1.4054 3.17

71 singlet∆E (eV): 5.54Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 100a 0.4112 3.9
93a -5.6625 102a 0.5552 2.03
94a -4.9469 103a 0.6518 1.58
94a -4.9469 104a 0.7836 1.8
94a -4.9469 106a 0.8708 1.1
94a -4.9469 107a 0.9732 4.51
94a -4.9469 108a 1.0616 2.44
94a -4.9469 109a 1.0854 7.12
94a -4.9469 110a 1.1753 1.36
94a -4.9469 111a 1.2413 12.5

72 singlet∆E (eV): 5.54Osc. strength : 8.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9869 100a 0.4112 1.46
91a -5.9869 102a 0.5552 2.43
93a -5.6625 101a 0.4472 1.9
93a -5.6625 102a 0.5552 3.09
94a -4.9469 107a 0.9732 1.31
94a -4.9469 108a 1.0616 2.53
94a -4.9469 109a 1.0854 1.39
94a -4.9469 112a 1.2972 2.03
95a -4.9345 108a 1.0616 1.69
95a -4.9345 109a 1.0854 1.97

73 singlet∆E (eV): 5.56Osc. strength : 3.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 99a 0.1496 1.33
91a -5.9869 102a 0.5552 4.32
92a -5.9167 102a 0.5552 3.96
93a -5.6625 101a 0.4472 3.55
93a -5.6625 102a 0.5552 1.08
93a -5.6625 106a 0.8708 1.93
94a -4.9469 107a 0.9732 2.84
94a -4.9469 110a 1.1753 7.34
94a -4.9469 111a 1.2413 2.44
94a -4.9469 112a 1.2972 1.07

74 singlet∆E (eV): 5.56Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9869 102a 0.5552 2.48
92a -5.9167 102a 0.5552 3.02
93a -5.6625 100a 0.4112 1.17
93a -5.6625 102a 0.5552 1.85
93a -5.6625 106a 0.8708 1.96
94a -4.9469 104a 0.7836 2.92
94a -4.9469 107a 0.9732 15.06
94a -4.9469 108a 1.0616 6.05
94a -4.9469 109a 1.0854 4.03
94a -4.9469 110a 1.1753 27.22

75 singlet∆E (eV): 5.57Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 99a 0.1496 14.6
92a -5.9167 99a 0.1496 3.76
92a -5.9167 100a 0.4112 1.46
93a -5.6625 99a 0.1496 1.12
93a -5.6625 101a 0.4472 40.39
93a -5.6625 102a 0.5552 1.13
94a -4.9469 111a 1.2413 1.88
94a -4.9469 113a 1.4054 1.03
95a -4.9345 110a 1.1753 4.07
95a -4.9345 112a 1.2972 8.58

76 singlet∆E (eV): 5.59Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 99a 0.1496 1.37
90a -6.0510 99a 0.1496 6.76
91a -5.9869 99a 0.1496 1.2
91a -5.9869 102a 0.5552 5.43
92a -5.9167 99a 0.1496 1.45
92a -5.9167 100a 0.4112 4.44
92a -5.9167 102a 0.5552 8.46
93a -5.6625 100a 0.4112 13.06
93a -5.6625 101a 0.4472 2.07
93a -5.6625 102a 0.5552 2.94

77 singlet∆E (eV): 5.61Osc. strength : 4.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 99a 0.1496 5.4
87a -6.4439 102a 0.5552 1.44
89a -6.1467 99a 0.1496 3.58
90a -6.0510 99a 0.1496 7.35
90a -6.0510 100a 0.4112 1.25
91a -5.9869 99a 0.1496 2.04
91a -5.9869 100a 0.4112 5.24
91a -5.9869 102a 0.5552 1.03
92a -5.9167 99a 0.1496 2.38
92a -5.9167 100a 0.4112 27.93

78 singlet∆E (eV): 5.63Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 2.26
87a -6.4439 99a 0.1496 2.75
87a -6.4439 100a 0.4112 1.02
89a -6.1467 102a 0.5552 7.29
90a -6.0510 100a 0.4112 2.91
90a -6.0510 102a 0.5552 7.69
90a -6.0510 106a 0.8708 2.06
91a -5.9869 102a 0.5552 2.81
91a -5.9869 104a 0.7836 1.61
92a -5.9167 100a 0.4112 3.79

79 singlet∆E (eV): 5.65Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9167 100a 0.4112 4.13
92a -5.9167 101a 0.4472 1.86
93a -5.6625 100a 0.4112 2.07
93a -5.6625 103a 0.6518 1.06
94a -4.9469 108a 1.0616 1.38
94a -4.9469 110a 1.1753 2.92
94a -4.9469 111a 1.2413 1.81
94a -4.9469 112a 1.2972 2.14
94a -4.9469 113a 1.4054 7.73
94a -4.9469 114a 1.5304 1.64

80 singlet∆E (eV): 5.67Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 3.05
87a -6.4439 102a 0.5552 1.01
88a -6.4158 98a -0.0124 1.15
89a -6.1467 99a 0.1496 1.16
90a -6.0510 100a 0.4112 3.44
90a -6.0510 102a 0.5552 1.01
91a -5.9869 102a 0.5552 2.16
92a -5.9167 100a 0.4112 1.07
92a -5.9167 101a 0.4472 5.48
92a -5.9167 102a 0.5552 1.64

81 singlet∆E (eV): 5.67Osc. strength : 7.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 5.35
87a -6.4439 102a 0.5552 1.15
88a -6.4158 98a -0.0124 2.8
89a -6.1467 99a 0.1496 1.9
90a -6.0510 100a 0.4112 2.27
90a -6.0510 101a 0.4472 1.54
91a -5.9869 102a 0.5552 8.8
92a -5.9167 101a 0.4472 6.16
92a -5.9167 102a 0.5552 4.44
93a -5.6625 103a 0.6518 6

82 singlet∆E (eV): 5.68Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 99a 0.1496 1.6
88a -6.4158 98a -0.0124 2.53
88a -6.4158 99a 0.1496 2.57
89a -6.1467 100a 0.4112 1.55
90a -6.0510 102a 0.5552 1.71
91a -5.9869 99a 0.1496 1.85
92a -5.9167 102a 0.5552 1.23
93a -5.6625 103a 0.6518 53.97
93a -5.6625 104a 0.7836 1.53
94a -4.9469 111a 1.2413 1.04

83 singlet∆E (eV): 5.69Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 99a 0.1496 1.81
92a -5.9167 100a 0.4112 1.34
92a -5.9167 102a 0.5552 1.96
94a -4.9469 110a 1.1753 1.02
95a -4.9345 105a 0.8350 1.1
95a -4.9345 106a 0.8708 1.63
95a -4.9345 108a 1.0616 7.74
95a -4.9345 110a 1.1753 29.24
95a -4.9345 111a 1.2413 8.65
95a -4.9345 112a 1.2972 2.08

84 singlet∆E (eV): 5.69Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 99a 0.1496 1.19
88a -6.4158 98a -0.0124 1.84
90a -6.0510 100a 0.4112 4.23
92a -5.9167 101a 0.4472 1.11
92a -5.9167 102a 0.5552 3.51
92a -5.9167 104a 0.7836 1.21
93a -5.6625 103a 0.6518 1.64
93a -5.6625 104a 0.7836 2.11
93a -5.6625 107a 0.9732 1.59
93a -5.6625 109a 1.0854 1.85

85 singlet∆E (eV): 5.70Osc. strength : 1.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 98a -0.0124 3.08
88a -6.4158 99a 0.1496 2.5
92a -5.9167 101a 0.4472 2.09
92a -5.9167 102a 0.5552 1.26
93a -5.6625 104a 0.7836 1.9
93a -5.6625 106a 0.8708 1.97
95a -4.9345 110a 1.1753 2.91
95a -4.9345 111a 1.2413 2.18
95a -4.9345 112a 1.2972 1.08
95a -4.9345 113a 1.4054 1.19

86 singlet∆E (eV): 5.71Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 2.7
88a -6.4158 99a 0.1496 3.62
90a -6.0510 100a 0.4112 2.78
92a -5.9167 100a 0.4112 5.85
92a -5.9167 101a 0.4472 6.72
92a -5.9167 102a 0.5552 7.46
93a -5.6625 103a 0.6518 1.15
93a -5.6625 105a 0.8350 3.56
95a -4.9345 105a 0.8350 1.48
95a -4.9345 107a 0.9732 1.94

87 singlet∆E (eV): 5.72Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 2.03
88a -6.4158 99a 0.1496 5.74
92a -5.9167 100a 0.4112 4.05
92a -5.9167 101a 0.4472 2.58
92a -5.9167 102a 0.5552 6.96
95a -4.9345 105a 0.8350 1.01
95a -4.9345 107a 0.9732 3.81
95a -4.9345 108a 1.0616 5.34
95a -4.9345 109a 1.0854 2.67
95a -4.9345 111a 1.2413 7.16

88 singlet∆E (eV): 5.73Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 98a -0.0124 4.5
87a -6.4439 98a -0.0124 1.65
88a -6.4158 98a -0.0124 39.08
88a -6.4158 99a 0.1496 1.93
88a -6.4158 102a 0.5552 2.63
90a -6.0510 100a 0.4112 2.04
91a -5.9869 100a 0.4112 1.14
92a -5.9167 100a 0.4112 4.07
92a -5.9167 101a 0.4472 1.4
93a -5.6625 103a 0.6518 2.48

89 singlet∆E (eV): 5.74Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 2.96
87a -6.4439 99a 0.1496 6.9
87a -6.4439 100a 0.4112 1.18
88a -6.4158 99a 0.1496 2.58
88a -6.4158 100a 0.4112 1.12
89a -6.1467 99a 0.1496 3.21
91a -5.9869 100a 0.4112 6.17
92a -5.9167 100a 0.4112 6.06
92a -5.9167 102a 0.5552 3.07
92a -5.9167 103a 0.6518 1.24

90 singlet∆E (eV): 5.75Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 98a -0.0124 2.86
87a -6.4439 98a -0.0124 7.61
87a -6.4439 99a 0.1496 5.85
87a -6.4439 100a 0.4112 1.33
87a -6.4439 102a 0.5552 1.2
88a -6.4158 98a -0.0124 2.7
88a -6.4158 99a 0.1496 4.22
88a -6.4158 100a 0.4112 1.02
91a -5.9869 100a 0.4112 4.69
91a -5.9869 101a 0.4472 3.88

91 singlet∆E (eV): 5.75Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.6625 105a 0.8350 2.14
94a -4.9469 112a 1.2972 2.53
94a -4.9469 114a 1.5304 1.38
95a -4.9345 108a 1.0616 1.26
95a -4.9345 110a 1.1753 1.71
95a -4.9345 111a 1.2413 1.02
95a -4.9345 112a 1.2972 4.25
95a -4.9345 113a 1.4054 3.18
95a -4.9345 114a 1.5304 7.18
95a -4.9345 118a 1.8136 1.38

92 singlet∆E (eV): 5.76Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 98a -0.0124 1.6
86a -6.6833 98a -0.0124 3.14
87a -6.4439 98a -0.0124 13.99
88a -6.4158 98a -0.0124 9.92
88a -6.4158 99a 0.1496 1.02
88a -6.4158 102a 0.5552 1.04
89a -6.1467 100a 0.4112 3.1
89a -6.1467 102a 0.5552 6.76
89a -6.1467 104a 0.7836 1.22
90a -6.0510 100a 0.4112 1.87

93 singlet∆E (eV): 5.77Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 99a 0.1496 1.38
92a -5.9167 102a 0.5552 1.35
93a -5.6625 104a 0.7836 1.82
94a -4.9469 108a 1.0616 3.51
94a -4.9469 112a 1.2972 4.06
94a -4.9469 113a 1.4054 1.4
94a -4.9469 114a 1.5304 5.04
94a -4.9469 117a 1.7498 1.37
94a -4.9469 118a 1.8136 1.44
95a -4.9345 114a 1.5304 1.59

94 singlet∆E (eV): 5.78Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 1.6
85a -6.8316 98a -0.0124 2.64
87a -6.4439 98a -0.0124 5.83
88a -6.4158 99a 0.1496 3.32
89a -6.1467 102a 0.5552 1.14
90a -6.0510 100a 0.4112 5.16
90a -6.0510 103a 0.6518 1.66
92a -5.9167 101a 0.4472 3.76
92a -5.9167 106a 0.8708 2.01
93a -5.6625 106a 0.8708 2.22

95 singlet∆E (eV): 5.79Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 7.61
87a -6.4439 99a 0.1496 2.96
88a -6.4158 98a -0.0124 1.43
88a -6.4158 99a 0.1496 3.38
88a -6.4158 101a 0.4472 1.05
89a -6.1467 99a 0.1496 1.12
90a -6.0510 101a 0.4472 10.64
91a -5.9869 100a 0.4112 3.33
91a -5.9869 101a 0.4472 8.71
91a -5.9869 102a 0.5552 2.79

96 singlet∆E (eV): 5.79Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 98a -0.0124 1.05
87a -6.4439 98a -0.0124 1.22
90a -6.0510 100a 0.4112 8.79
90a -6.0510 101a 0.4472 1.69
91a -5.9869 99a 0.1496 4.3
91a -5.9869 100a 0.4112 7.19
91a -5.9869 101a 0.4472 9.83
91a -5.9869 103a 0.6518 3.24
92a -5.9167 99a 0.1496 1.05
92a -5.9167 101a 0.4472 10.14

97 singlet∆E (eV): 5.80Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 98a -0.0124 2.87
87a -6.4439 99a 0.1496 2.45
88a -6.4158 98a -0.0124 2.63
88a -6.4158 99a 0.1496 3.28
89a -6.1467 101a 0.4472 1.38
90a -6.0510 100a 0.4112 6.18
90a -6.0510 101a 0.4472 5.58
90a -6.0510 106a 0.8708 1.3
91a -5.9869 99a 0.1496 1.16
91a -5.9869 101a 0.4472 19.74

98 singlet∆E (eV): 5.81Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 98a -0.0124 3.5
86a -6.6833 98a -0.0124 2.9
87a -6.4439 98a -0.0124 9.79
87a -6.4439 102a 0.5552 3.2
91a -5.9869 100a 0.4112 10.38
91a -5.9869 101a 0.4472 5.03
91a -5.9869 107a 0.9732 1.33
92a -5.9167 103a 0.6518 6.53
92a -5.9167 106a 0.8708 7.49
92a -5.9167 107a 0.9732 1.56

99 singlet∆E (eV): 5.82Osc. strength : 9.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 98a -0.0124 1.08
86a -6.6833 98a -0.0124 9.19
87a -6.4439 98a -0.0124 2.29
88a -6.4158 98a -0.0124 8.49
88a -6.4158 99a 0.1496 4.77
88a -6.4158 102a 0.5552 1.33
89a -6.1467 100a 0.4112 1.37
90a -6.0510 101a 0.4472 6.36
90a -6.0510 102a 0.5552 3.38
90a -6.0510 103a 0.6518 2.6

100 singlet∆E (eV): 5.83Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 98a -0.0124 17.63
87a -6.4439 98a -0.0124 2.36
87a -6.4439 99a 0.1496 1.01
88a -6.4158 98a -0.0124 5.99
89a -6.1467 99a 0.1496 1.36
90a -6.0510 100a 0.4112 2.5
91a -5.9869 100a 0.4112 5.16
91a -5.9869 101a 0.4472 1.11
92a -5.9167 101a 0.4472 1.14
92a -5.9167 103a 0.6518 16.88

101 singlet∆E (eV): 5.84Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 98a -0.0124 5.78
87a -6.4439 99a 0.1496 2.73
87a -6.4439 107a 0.9732 1.91
88a -6.4158 99a 0.1496 6.53
88a -6.4158 100a 0.4112 1.26
88a -6.4158 109a 1.0854 2.81
89a -6.1467 99a 0.1496 3.56
89a -6.1467 106a 0.8708 2.52
89a -6.1467 107a 0.9732 1.64
90a -6.0510 100a 0.4112 3.51

102 singlet∆E (eV): 5.85Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 98a -0.0124 6.47
87a -6.4439 98a -0.0124 1.3
87a -6.4439 99a 0.1496 1.63
89a -6.1467 101a 0.4472 2.06
90a -6.0510 100a 0.4112 13.57
90a -6.0510 101a 0.4472 3.22
90a -6.0510 103a 0.6518 2.11
91a -5.9869 102a 0.5552 1.45
91a -5.9869 103a 0.6518 23.34
92a -5.9167 100a 0.4112 1.19

103 singlet∆E (eV): 5.85Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 2.21
86a -6.6833 98a -0.0124 6.84
86a -6.6833 99a 0.1496 1.35
86a -6.6833 102a 0.5552 1.38
87a -6.4439 98a -0.0124 2.12
87a -6.4439 99a 0.1496 1.84
88a -6.4158 99a 0.1496 4.24
89a -6.1467 100a 0.4112 1.45
90a -6.0510 100a 0.4112 1.69
90a -6.0510 101a 0.4472 1.8

104 singlet∆E (eV): 5.85Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 98a -0.0124 1.02
86a -6.6833 98a -0.0124 2.79
87a -6.4439 98a -0.0124 1.59
87a -6.4439 99a 0.1496 3.02
87a -6.4439 100a 0.4112 1.53
90a -6.0510 100a 0.4112 3.61
90a -6.0510 101a 0.4472 1.87
90a -6.0510 102a 0.5552 6.28
90a -6.0510 103a 0.6518 3.37
90a -6.0510 108a 1.0616 1.2

105 singlet∆E (eV): 5.86Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 3.73
85a -6.8316 98a -0.0124 4.19
86a -6.6833 102a 0.5552 4.1
87a -6.4439 98a -0.0124 1.31
87a -6.4439 99a 0.1496 1.78
89a -6.1467 106a 0.8708 1.03
90a -6.0510 100a 0.4112 1
90a -6.0510 101a 0.4472 7.86
90a -6.0510 102a 0.5552 2.55
91a -5.9869 102a 0.5552 4.32

106 singlet∆E (eV): 5.88Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 101a 0.4472 7.86
90a -6.0510 103a 0.6518 1.41
91a -5.9869 106a 0.8708 1.27
92a -5.9167 101a 0.4472 1.22
94a -4.9469 108a 1.0616 2.04
94a -4.9469 110a 1.1753 2.87
94a -4.9469 112a 1.2972 4.43
94a -4.9469 113a 1.4054 6.63
94a -4.9469 114a 1.5304 23.62
94a -4.9469 117a 1.7498 1.43

107 singlet∆E (eV): 5.89Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 98a -0.0124 13.85
86a -6.6833 102a 0.5552 1.72
87a -6.4439 99a 0.1496 7.46
87a -6.4439 100a 0.4112 1.7
88a -6.4158 101a 0.4472 1.12
90a -6.0510 101a 0.4472 5.77
90a -6.0510 102a 0.5552 1.95
91a -5.9869 104a 0.7836 2.25
92a -5.9167 100a 0.4112 1.27
92a -5.9167 103a 0.6518 6.75

108 singlet∆E (eV): 5.89Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 1.08
85a -6.8316 98a -0.0124 1.11
86a -6.6833 98a -0.0124 4.65
87a -6.4439 98a -0.0124 3.99
87a -6.4439 99a 0.1496 11.09
87a -6.4439 100a 0.4112 1.94
87a -6.4439 102a 0.5552 1.81
88a -6.4158 101a 0.4472 1.94
89a -6.1467 102a 0.5552 1.07
90a -6.0510 100a 0.4112 1.54

109 singlet∆E (eV): 5.89Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 2.12
86a -6.6833 98a -0.0124 3.72
90a -6.0510 99a 0.1496 1.68
90a -6.0510 100a 0.4112 3.29
90a -6.0510 102a 0.5552 17.68
91a -5.9869 100a 0.4112 3.33
91a -5.9869 101a 0.4472 1.72
92a -5.9167 103a 0.6518 3.67
92a -5.9167 109a 1.0854 1.29
93a -5.6625 104a 0.7836 13.39

110 singlet∆E (eV): 5.90Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 1.91
85a -6.8316 98a -0.0124 1.26
86a -6.6833 98a -0.0124 2.15
87a -6.4439 107a 0.9732 2.35
87a -6.4439 109a 1.0854 7.79
87a -6.4439 111a 1.2413 2.3
88a -6.4158 100a 0.4112 1.43
88a -6.4158 106a 0.8708 13.04
88a -6.4158 107a 0.9732 6.7
88a -6.4158 108a 1.0616 3.17

111 singlet∆E (eV): 5.92Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 106a 0.8708 1.26
86a -6.6833 107a 0.9732 1.7
87a -6.4439 99a 0.1496 2.08
87a -6.4439 106a 0.8708 3.62
87a -6.4439 107a 0.9732 1.93
88a -6.4158 101a 0.4472 1.29
88a -6.4158 109a 1.0854 6.93
89a -6.1467 100a 0.4112 3.54
89a -6.1467 101a 0.4472 3.96
89a -6.1467 103a 0.6518 3.52

112 singlet∆E (eV): 5.93Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 1.71
85a -6.8316 98a -0.0124 1.71
86a -6.6833 98a -0.0124 2.28
86a -6.6833 102a 0.5552 3.76
87a -6.4439 106a 0.8708 1.98
87a -6.4439 107a 0.9732 4.85
87a -6.4439 108a 1.0616 1.27
87a -6.4439 109a 1.0854 1.88
88a -6.4158 107a 0.9732 2.01
88a -6.4158 109a 1.0854 2.02

113 singlet∆E (eV): 5.94Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 7.16
85a -6.8316 98a -0.0124 3.78
87a -6.4439 99a 0.1496 1.09
88a -6.4158 106a 0.8708 1.15
89a -6.1467 99a 0.1496 2.76
89a -6.1467 100a 0.4112 4.78
90a -6.0510 102a 0.5552 1.36
91a -5.9869 102a 0.5552 2.47
91a -5.9869 106a 0.8708 2.51
92a -5.9167 103a 0.6518 10.63

114 singlet∆E (eV): 5.95Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 99a 0.1496 2.43
89a -6.1467 99a 0.1496 1.91
89a -6.1467 100a 0.4112 22.95
89a -6.1467 102a 0.5552 1.38
89a -6.1467 108a 1.0616 1.2
90a -6.0510 103a 0.6518 6.74
91a -5.9869 103a 0.6518 6.74
91a -5.9869 106a 0.8708 2.07
92a -5.9167 103a 0.6518 5.59
92a -5.9167 109a 1.0854 1.76

115 singlet∆E (eV): 5.96Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 99a 0.1496 1.23
87a -6.4439 100a 0.4112 1.07
87a -6.4439 106a 0.8708 2.7
88a -6.4158 99a 0.1496 7.75
88a -6.4158 109a 1.0854 1.74
89a -6.1467 100a 0.4112 7.42
89a -6.1467 101a 0.4472 22.79
89a -6.1467 103a 0.6518 2.03
90a -6.0510 101a 0.4472 2.97
91a -5.9869 101a 0.4472 1.08

116 singlet∆E (eV): 5.97Osc. strength : 9.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 4.15
85a -6.8316 98a -0.0124 2.89
86a -6.6833 99a 0.1496 3.69
89a -6.1467 102a 0.5552 1.37
89a -6.1467 103a 0.6518 1.82
90a -6.0510 100a 0.4112 2.14
90a -6.0510 101a 0.4472 3.5
90a -6.0510 102a 0.5552 3.15
90a -6.0510 103a 0.6518 4.97
91a -5.9869 103a 0.6518 12.53

117 singlet∆E (eV): 5.98Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 100a 0.4112 2.15
89a -6.1467 101a 0.4472 4.34
91a -5.9869 103a 0.6518 1.52
91a -5.9869 106a 0.8708 2.64
92a -5.9167 104a 0.7836 1.26
93a -5.6625 107a 0.9732 7.62
94a -4.9469 112a 1.2972 3.36
94a -4.9469 115a 1.6899 12.68
94a -4.9469 116a 1.7161 3.07
94a -4.9469 117a 1.7498 4.84

118 singlet∆E (eV): 5.98Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 2.88
89a -6.1467 100a 0.4112 2.38
89a -6.1467 101a 0.4472 3.18
89a -6.1467 102a 0.5552 1.43
89a -6.1467 103a 0.6518 4.01
90a -6.0510 101a 0.4472 2.3
90a -6.0510 103a 0.6518 10.53
91a -5.9869 103a 0.6518 3.87
91a -5.9869 105a 0.8350 1.56
92a -5.9167 109a 1.0854 2.84

119 singlet∆E (eV): 5.99Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 1.07
86a -6.6833 99a 0.1496 1.32
89a -6.1467 99a 0.1496 1.52
89a -6.1467 100a 0.4112 4.9
89a -6.1467 101a 0.4472 6.77
89a -6.1467 102a 0.5552 2.64
89a -6.1467 103a 0.6518 5.77
91a -5.9869 103a 0.6518 4.19
92a -5.9167 103a 0.6518 1.85
93a -5.6625 105a 0.8350 1.43

120 singlet∆E (eV): 6.00Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 99a 0.1496 2.3
89a -6.1467 100a 0.4112 1.25
89a -6.1467 101a 0.4472 2.41
89a -6.1467 102a 0.5552 1.38
89a -6.1467 103a 0.6518 1.07
90a -6.0510 100a 0.4112 1.36
90a -6.0510 103a 0.6518 27.07
91a -5.9869 106a 0.8708 1.27
91a -5.9869 107a 0.9732 1.2
93a -5.6625 105a 0.8350 3.83

121 singlet∆E (eV): 6.01Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 98a -0.0124 6.09
85a -6.8316 102a 0.5552 1.07
86a -6.6833 102a 0.5552 2.09
86a -6.6833 107a 0.9732 1.21
89a -6.1467 103a 0.6518 1.48
90a -6.0510 102a 0.5552 1.17
90a -6.0510 104a 0.7836 2.25
91a -5.9869 103a 0.6518 2.41
91a -5.9869 106a 0.8708 2.89
92a -5.9167 104a 0.7836 1.99

122 singlet∆E (eV): 6.01Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 101a 0.4472 5.63
90a -6.0510 103a 0.6518 2.83
90a -6.0510 106a 0.8708 1.22
92a -5.9167 105a 0.8350 1.46
92a -5.9167 106a 0.8708 2.17
92a -5.9167 109a 1.0854 1.25
93a -5.6625 104a 0.7836 9.48
93a -5.6625 105a 0.8350 1.04
93a -5.6625 106a 0.8708 15.8
93a -5.6625 107a 0.9732 16.38

123 singlet∆E (eV): 6.02Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 103a 0.6518 2.24
92a -5.9167 110a 1.1753 1.23
93a -5.6625 107a 0.9732 1.21
93a -5.6625 108a 1.0616 1.7
94a -4.9469 110a 1.1753 1.42
94a -4.9469 113a 1.4054 3.37
94a -4.9469 116a 1.7161 23.4
94a -4.9469 123a 2.3794 4.24
95a -4.9345 114a 1.5304 2.03
95a -4.9345 115a 1.6899 5.88

124 singlet∆E (eV): 6.03Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 98a -0.0124 2.25
89a -6.1467 101a 0.4472 1
89a -6.1467 103a 0.6518 2.3
90a -6.0510 104a 0.7836 3.13
90a -6.0510 106a 0.8708 1.08
93a -5.6625 104a 0.7836 1.18
93a -5.6625 107a 0.9732 2.37
94a -4.9469 110a 1.1753 1.4
94a -4.9469 113a 1.4054 1.12
94a -4.9469 116a 1.7161 13.82

125 singlet∆E (eV): 6.04Osc. strength : 6.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 109a 1.0854 1.27
86a -6.6833 99a 0.1496 1.83
86a -6.6833 102a 0.5552 1.69
86a -6.6833 106a 0.8708 2.29
86a -6.6833 107a 0.9732 2.48
86a -6.6833 108a 1.0616 1.17
86a -6.6833 109a 1.0854 1.3
87a -6.4439 109a 1.0854 2.77
88a -6.4158 101a 0.4472 1.32
88a -6.4158 106a 0.8708 2.05

126 singlet∆E (eV): 6.05Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 3.99
85a -6.8316 98a -0.0124 5.21
86a -6.6833 99a 0.1496 23
86a -6.6833 101a 0.4472 1.44
89a -6.1467 101a 0.4472 7.76
89a -6.1467 103a 0.6518 9.22
90a -6.0510 104a 0.7836 1.27
91a -5.9869 106a 0.8708 2.59
92a -5.9167 103a 0.6518 1.01
92a -5.9167 104a 0.7836 6.66

127 singlet∆E (eV): 6.06Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1467 101a 0.4472 2.66
89a -6.1467 102a 0.5552 1.07
89a -6.1467 103a 0.6518 5.59
90a -6.0510 104a 0.7836 9.98
90a -6.0510 106a 0.8708 1.09
90a -6.0510 109a 1.0854 1.63
91a -5.9869 107a 0.9732 1.05
92a -5.9167 100a 0.4112 1.09
92a -5.9167 106a 0.8708 3.67
93a -5.6625 106a 0.8708 4.16

128 singlet∆E (eV): 6.07Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 14.69
85a -6.8316 98a -0.0124 9.65
86a -6.6833 99a 0.1496 7.14
86a -6.6833 106a 0.8708 1.01
89a -6.1467 100a 0.4112 1.45
89a -6.1467 101a 0.4472 4.5
89a -6.1467 103a 0.6518 16.36
90a -6.0510 104a 0.7836 1.81
90a -6.0510 105a 0.8350 2.98
91a -5.9869 106a 0.8708 1.21

129 singlet∆E (eV): 6.09Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 1.68
90a -6.0510 104a 0.7836 1.47
90a -6.0510 106a 0.8708 2.7
91a -5.9869 103a 0.6518 1.69
92a -5.9167 105a 0.8350 3.82
93a -5.6625 108a 1.0616 1.47
93a -5.6625 109a 1.0854 6.94
93a -5.6625 112a 1.2972 1.72
94a -4.9469 114a 1.5304 1.08
94a -4.9469 116a 1.7161 3.51

130 singlet∆E (eV): 6.09Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 99a 0.1496 2.22
89a -6.1467 102a 0.5552 1.86
89a -6.1467 103a 0.6518 1.21
90a -6.0510 104a 0.7836 6.12
90a -6.0510 106a 0.8708 1.01
91a -5.9869 104a 0.7836 1.53
92a -5.9167 106a 0.8708 2.23
93a -5.6625 108a 1.0616 1.32
94a -4.9469 114a 1.5304 3.14
94a -4.9469 115a 1.6899 2.7

131 singlet∆E (eV): 6.10Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.9345 108a 1.0616 1.48
95a -4.9345 110a 1.1753 1.14
95a -4.9345 113a 1.4054 7.3
95a -4.9345 115a 1.6899 21.98
95a -4.9345 116a 1.7161 3.16
95a -4.9345 117a 1.7498 30.47
95a -4.9345 118a 1.8136 6.2
95a -4.9345 119a 2.0122 7.32
95a -4.9345 123a 2.3794 1.53
95a -4.9345 124a 2.4935 4.03

132 singlet∆E (eV): 6.11Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 2.25
85a -6.8316 99a 0.1496 2.62
87a -6.4439 102a 0.5552 2.45
88a -6.4158 106a 0.8708 1.35
89a -6.1467 102a 0.5552 7.88
89a -6.1467 103a 0.6518 3.18
90a -6.0510 104a 0.7836 2.15
90a -6.0510 106a 0.8708 1.37
91a -5.9869 104a 0.7836 3.78
91a -5.9869 107a 0.9732 1.88

133 singlet∆E (eV): 6.11Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 99a 0.1496 1.33
86a -6.6833 102a 0.5552 4.06
87a -6.4439 103a 0.6518 1.28
89a -6.1467 101a 0.4472 2.35
89a -6.1467 102a 0.5552 1.99
89a -6.1467 106a 0.8708 1.44
89a -6.1467 107a 0.9732 1.54
90a -6.0510 100a 0.4112 3.64
90a -6.0510 104a 0.7836 6.72
90a -6.0510 106a 0.8708 10.53

134 singlet∆E (eV): 6.12Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 3.7
84a -6.9235 99a 0.1496 2.44
85a -6.8316 98a -0.0124 8.08
85a -6.8316 99a 0.1496 5.02
85a -6.8316 100a 0.4112 1.09
86a -6.6833 99a 0.1496 1.59
87a -6.4439 99a 0.1496 1.23
88a -6.4158 99a 0.1496 1.2
88a -6.4158 101a 0.4472 1.91
89a -6.1467 103a 0.6518 5.42

135 singlet∆E (eV): 6.14Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 99a 0.1496 3.4
87a -6.4439 100a 0.4112 1.79
87a -6.4439 106a 0.8708 1.06
89a -6.1467 103a 0.6518 3.96
89a -6.1467 104a 0.7836 1.34
89a -6.1467 106a 0.8708 2.96
90a -6.0510 102a 0.5552 1.11
90a -6.0510 103a 0.6518 1.3
90a -6.0510 104a 0.7836 4.53
91a -5.9869 106a 0.8708 1.25

136 singlet∆E (eV): 6.14Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 1.57
84a -6.9235 99a 0.1496 2.07
84a -6.9235 100a 0.4112 1.09
85a -6.8316 98a -0.0124 1.25
85a -6.8316 99a 0.1496 13.08
85a -6.8316 100a 0.4112 1.76
85a -6.8316 101a 0.4472 1.23
86a -6.6833 99a 0.1496 2.1
87a -6.4439 100a 0.4112 1.03
88a -6.4158 100a 0.4112 1.22

137 singlet∆E (eV): 6.16Osc. strength : 5.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 1.19
84a -6.9235 99a 0.1496 2.71
85a -6.8316 99a 0.1496 2.92
86a -6.6833 102a 0.5552 1.23
87a -6.4439 100a 0.4112 1.99
87a -6.4439 103a 0.6518 1.11
88a -6.4158 99a 0.1496 1.27
88a -6.4158 100a 0.4112 2.71
89a -6.1467 100a 0.4112 1.55
89a -6.1467 101a 0.4472 1.22

138 singlet∆E (eV): 6.16Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 5.04
84a -6.9235 99a 0.1496 3.39
84a -6.9235 101a 0.4472 1.01
85a -6.8316 98a -0.0124 5.43
85a -6.8316 99a 0.1496 7.45
86a -6.6833 99a 0.1496 14.45
86a -6.6833 100a 0.4112 1.22
86a -6.6833 101a 0.4472 1.2
87a -6.4439 99a 0.1496 1.46
87a -6.4439 100a 0.4112 2.08

139 singlet∆E (eV): 6.17Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 100a 0.4112 1.08
85a -6.8316 99a 0.1496 3.84
87a -6.4439 102a 0.5552 1.23
89a -6.1467 100a 0.4112 1.17
89a -6.1467 101a 0.4472 1.62
89a -6.1467 102a 0.5552 8.29
89a -6.1467 103a 0.6518 1.81
89a -6.1467 106a 0.8708 2.15
89a -6.1467 107a 0.9732 1.27
90a -6.0510 104a 0.7836 8.34

140 singlet∆E (eV): 6.17Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 2.06
85a -6.8316 98a -0.0124 2.68
86a -6.6833 99a 0.1496 4.51
88a -6.4158 99a 0.1496 1.22
88a -6.4158 100a 0.4112 1.12
89a -6.1467 100a 0.4112 1.02
89a -6.1467 102a 0.5552 1.31
89a -6.1467 103a 0.6518 1.42
90a -6.0510 104a 0.7836 6.55
90a -6.0510 106a 0.8708 1.65

141 singlet∆E (eV): 6.17Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 2.45
90a -6.0510 104a 0.7836 2.49
91a -5.9869 105a 0.8350 3.67
93a -5.6625 110a 1.1753 1.32
94a -4.9469 114a 1.5304 6.78
94a -4.9469 115a 1.6899 7.61
94a -4.9469 117a 1.7498 21.18
94a -4.9469 118a 1.8136 3.25
95a -4.9345 112a 1.2972 1.19
95a -4.9345 116a 1.7161 1.85

142 singlet∆E (eV): 6.18Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 99a 0.1496 1.07
90a -6.0510 104a 0.7836 1.01
90a -6.0510 106a 0.8708 2.79
90a -6.0510 107a 0.9732 2.34
91a -5.9869 105a 0.8350 1.89
91a -5.9869 106a 0.8708 3.34
92a -5.9167 108a 1.0616 1.03
92a -5.9167 109a 1.0854 1.97
93a -5.6625 108a 1.0616 2.91
93a -5.6625 110a 1.1753 3.09

143 singlet∆E (eV): 6.19Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 101a 0.4472 1.37
90a -6.0510 106a 0.8708 1.89
91a -5.9869 104a 0.7836 1.13
91a -5.9869 105a 0.8350 1.64
92a -5.9167 105a 0.8350 1.98
93a -5.6625 110a 1.1753 1.63
94a -4.9469 115a 1.6899 1.17
94a -4.9469 117a 1.7498 1.81
95a -4.9345 112a 1.2972 6.98
95a -4.9345 116a 1.7161 20.69

144 singlet∆E (eV): 6.19Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 99a 0.1496 1.71
88a -6.4158 101a 0.4472 1.44
91a -5.9869 105a 0.8350 4.37
95a -4.9345 110a 1.1753 1.04
95a -4.9345 116a 1.7161 52.71
95a -4.9345 117a 1.7498 19.5
95a -4.9345 118a 1.8136 1.15
95a -4.9345 119a 2.0122 3.15

145 singlet∆E (eV): 6.20Osc. strength : 7.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 99a 0.1496 3.05
86a -6.6833 99a 0.1496 1.39
87a -6.4439 99a 0.1496 5.64
87a -6.4439 100a 0.4112 2.08
87a -6.4439 102a 0.5552 1.39
88a -6.4158 100a 0.4112 3.04
88a -6.4158 101a 0.4472 7.95
89a -6.1467 105a 0.8350 3.02
91a -5.9869 105a 0.8350 21.58
93a -5.6625 108a 1.0616 1.18

146 singlet∆E (eV): 6.21Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 2.16
86a -6.6833 102a 0.5552 2.97
87a -6.4439 101a 0.4472 1.48
88a -6.4158 101a 0.4472 1.18
89a -6.1467 104a 0.7836 2.38
90a -6.0510 106a 0.8708 2.45
90a -6.0510 107a 0.9732 3.35
91a -5.9869 104a 0.7836 7.29
91a -5.9869 105a 0.8350 2.51
91a -5.9869 106a 0.8708 2.64

147 singlet∆E (eV): 6.21Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 99a 0.1496 1.6
88a -6.4158 100a 0.4112 4.75
88a -6.4158 101a 0.4472 2.76
90a -6.0510 106a 0.8708 4.5
90a -6.0510 107a 0.9732 2.33
91a -5.9869 104a 0.7836 2.32
93a -5.6625 110a 1.1753 4.73
93a -5.6625 111a 1.2413 6.05
94a -4.9469 114a 1.5304 2.66
94a -4.9469 115a 1.6899 1.91

148 singlet∆E (eV): 6.22Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 2.47
85a -6.8316 99a 0.1496 1.74
87a -6.4439 99a 0.1496 1.3
87a -6.4439 101a 0.4472 3
88a -6.4158 99a 0.1496 2.07
88a -6.4158 100a 0.4112 4.57
88a -6.4158 101a 0.4472 5.91
89a -6.1467 104a 0.7836 1.33
90a -6.0510 107a 0.9732 1.02
91a -5.9869 104a 0.7836 2.03

149 singlet∆E (eV): 6.22Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0510 107a 0.9732 1.32
93a -5.6625 110a 1.1753 1.07
93a -5.6625 111a 1.2413 1.26
94a -4.9469 117a 1.7498 1.22
94a -4.9469 118a 1.8136 3.32
95a -4.9345 114a 1.5304 9.47
95a -4.9345 115a 1.6899 8.84
95a -4.9345 117a 1.7498 6.58
95a -4.9345 118a 1.8136 37.94
95a -4.9345 119a 2.0122 12.38

150 singlet∆E (eV): 6.23Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 99a 0.1496 2.35
87a -6.4439 100a 0.4112 3.05
87a -6.4439 102a 0.5552 1.17
88a -6.4158 100a 0.4112 1.4
88a -6.4158 101a 0.4472 1.29
89a -6.1467 104a 0.7836 1.6
89a -6.1467 107a 0.9732 1.47
90a -6.0510 103a 0.6518 2.29
90a -6.0510 105a 0.8350 2.02
90a -6.0510 106a 0.8708 3.71

151 singlet∆E (eV): 6.24Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 99a 0.1496 4.08
89a -6.1467 104a 0.7836 1.72
89a -6.1467 107a 0.9732 1.32
90a -6.0510 104a 0.7836 1.35
90a -6.0510 105a 0.8350 14.19
90a -6.0510 106a 0.8708 1.68
91a -5.9869 109a 1.0854 1.22
92a -5.9167 107a 0.9732 1.28
92a -5.9167 108a 1.0616 3.87
93a -5.6625 107a 0.9732 1.4

152 singlet∆E (eV): 6.24Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 101a 0.4472 2.81
88a -6.4158 99a 0.1496 1.12
88a -6.4158 100a 0.4112 2.07
88a -6.4158 102a 0.5552 1.97
88a -6.4158 103a 0.6518 1.36
89a -6.1467 104a 0.7836 14.63
89a -6.1467 106a 0.8708 1.37
90a -6.0510 104a 0.7836 1.31
90a -6.0510 106a 0.8708 3.39
90a -6.0510 109a 1.0854 11.73

153 singlet∆E (eV): 6.25Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 14
85a -6.8316 99a 0.1496 6.78
85a -6.8316 100a 0.4112 1.38
86a -6.6833 101a 0.4472 1.59
86a -6.6833 103a 0.6518 3.32
87a -6.4439 100a 0.4112 7.31
88a -6.4158 99a 0.1496 1.22
88a -6.4158 100a 0.4112 3.59
88a -6.4158 101a 0.4472 5.78
89a -6.1467 102a 0.5552 1.33

154 singlet∆E (eV): 6.25Osc. strength : 1.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 98a -0.0124 1.7
84a -6.9235 99a 0.1496 1.38
86a -6.6833 99a 0.1496 1.16
86a -6.6833 102a 0.5552 2.26
87a -6.4439 99a 0.1496 2.51
87a -6.4439 100a 0.4112 14.16
87a -6.4439 101a 0.4472 5.75
87a -6.4439 102a 0.5552 1.31
88a -6.4158 99a 0.1496 3
88a -6.4158 100a 0.4112 1.56

155 singlet∆E (eV): 6.26Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 99a 0.1496 3.74
87a -6.4439 100a 0.4112 2.97
87a -6.4439 101a 0.4472 4.42
88a -6.4158 99a 0.1496 1.49
90a -6.0510 103a 0.6518 1.63
90a -6.0510 109a 1.0854 1.07
91a -5.9869 104a 0.7836 1.72
91a -5.9869 105a 0.8350 3.43
91a -5.9869 108a 1.0616 1.54
92a -5.9167 106a 0.8708 2.46

156 singlet∆E (eV): 6.27Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 9.09
85a -6.8316 99a 0.1496 2.21
86a -6.6833 101a 0.4472 1.05
86a -6.6833 103a 0.6518 1.3
88a -6.4158 101a 0.4472 1.76
89a -6.1467 102a 0.5552 1.9
89a -6.1467 104a 0.7836 5.78
89a -6.1467 106a 0.8708 2.53
90a -6.0510 103a 0.6518 1.2
90a -6.0510 105a 0.8350 7.03

157 singlet∆E (eV): 6.27Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 99a 0.1496 1.91
87a -6.4439 100a 0.4112 1.4
87a -6.4439 101a 0.4472 8.78
87a -6.4439 106a 0.8708 1.16
88a -6.4158 99a 0.1496 1.06
89a -6.1467 102a 0.5552 2.17
89a -6.1467 104a 0.7836 4.92
89a -6.1467 106a 0.8708 2.47
90a -6.0510 105a 0.8350 11.4
90a -6.0510 106a 0.8708 3.73

158 singlet∆E (eV): 6.29Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 99a 0.1496 2.54
85a -6.8316 102a 0.5552 1.96
86a -6.6833 102a 0.5552 5.9
86a -6.6833 104a 0.7836 1.24
86a -6.6833 106a 0.8708 1.36
87a -6.4439 100a 0.4112 6.18
87a -6.4439 101a 0.4472 1.39
88a -6.4158 100a 0.4112 20.95
88a -6.4158 101a 0.4472 10.83
88a -6.4158 103a 0.6518 1.62

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 5.55
87a -6.4439 100a 0.4112 1.51
87a -6.4439 101a 0.4472 3.5
89a -6.1467 104a 0.7836 4.45
89a -6.1467 105a 0.8350 2.53
89a -6.1467 109a 1.0854 1.11
90a -6.0510 106a 0.8708 2.76
90a -6.0510 107a 0.9732 5.08
90a -6.0510 109a 1.0854 4.49
91a -5.9869 104a 0.7836 2.9

160 singlet∆E (eV): 6.31Osc. strength : 6.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 99a 0.1496 2.2
85a -6.8316 102a 0.5552 1.09
86a -6.6833 102a 0.5552 3.05
86a -6.6833 104a 0.7836 1.58
86a -6.6833 106a 0.8708 1.77
87a -6.4439 101a 0.4472 2.43
88a -6.4158 100a 0.4112 5.39
88a -6.4158 101a 0.4472 8.93
89a -6.1467 105a 0.8350 3.94
89a -6.1467 106a 0.8708 2.95

161 singlet∆E (eV): 6.31Osc. strength : 9.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 1.07
86a -6.6833 100a 0.4112 2.64
86a -6.6833 102a 0.5552 8.09
87a -6.4439 100a 0.4112 5.96
87a -6.4439 101a 0.4472 15.75
88a -6.4158 100a 0.4112 2.05
88a -6.4158 103a 0.6518 2.03
88a -6.4158 107a 0.9732 1.27
89a -6.1467 105a 0.8350 2.09
90a -6.0510 104a 0.7836 1.51

162 singlet∆E (eV): 6.32Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 2.78
86a -6.6833 102a 0.5552 1.27
87a -6.4439 100a 0.4112 3.09
87a -6.4439 101a 0.4472 5.76
88a -6.4158 101a 0.4472 1.08
89a -6.1467 104a 0.7836 3.08
89a -6.1467 105a 0.8350 6.95
89a -6.1467 106a 0.8708 7.49
90a -6.0510 105a 0.8350 1.64
90a -6.0510 107a 0.9732 3.04

163 singlet∆E (eV): 6.32Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 102a 0.5552 1.29
86a -6.6833 102a 0.5552 2.56
86a -6.6833 106a 0.8708 1.17
88a -6.4158 100a 0.4112 3.05
88a -6.4158 101a 0.4472 6.51
89a -6.1467 104a 0.7836 3.06
89a -6.1467 109a 1.0854 1.49
90a -6.0510 105a 0.8350 4.02
90a -6.0510 106a 0.8708 1.15
90a -6.0510 110a 1.1753 1.4

164 singlet∆E (eV): 6.34Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 102a 0.5552 2.09
86a -6.6833 102a 0.5552 5
86a -6.6833 109a 1.0854 2.13
87a -6.4439 101a 0.4472 3.96
87a -6.4439 103a 0.6518 3.23
88a -6.4158 100a 0.4112 1.26
89a -6.1467 105a 0.8350 1.51
89a -6.1467 106a 0.8708 3.14
90a -6.0510 103a 0.6518 1.69
90a -6.0510 105a 0.8350 1.41

165 singlet∆E (eV): 6.35Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 1.6
89a -6.1467 107a 0.9732 5.42
89a -6.1467 109a 1.0854 2.92
90a -6.0510 107a 0.9732 1.55
90a -6.0510 108a 1.0616 2.35
91a -5.9869 107a 0.9732 5.7
91a -5.9869 109a 1.0854 4.61
92a -5.9167 109a 1.0854 14.33
93a -5.6625 113a 1.4054 1.69
93a -5.6625 114a 1.5304 1.83

166 singlet∆E (eV): 6.35Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 100a 0.4112 1.01
88a -6.4158 100a 0.4112 1.01
88a -6.4158 103a 0.6518 5.96
89a -6.1467 107a 0.9732 1.23
90a -6.0510 105a 0.8350 3.09
90a -6.0510 106a 0.8708 2.72
90a -6.0510 107a 0.9732 2.17
91a -5.9869 104a 0.7836 1.04
91a -5.9869 108a 1.0616 2.45
91a -5.9869 109a 1.0854 1.29

167 singlet∆E (eV): 6.36Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 102a 0.5552 1.5
90a -6.0510 105a 0.8350 1.65
92a -5.9167 108a 1.0616 1.36
92a -5.9167 109a 1.0854 1.67
93a -5.6625 112a 1.2972 2.23
94a -4.9469 119a 2.0122 1.42
95a -4.9345 113a 1.4054 1.85
95a -4.9345 114a 1.5304 1.19
95a -4.9345 116a 1.7161 2.48
95a -4.9345 117a 1.7498 6.6

168 singlet∆E (eV): 6.36Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 100a 0.4112 2.49
87a -6.4439 103a 0.6518 2.13
87a -6.4439 106a 0.8708 1.09
88a -6.4158 101a 0.4472 1.16
89a -6.1467 101a 0.4472 1.49
89a -6.1467 103a 0.6518 3.39
89a -6.1467 105a 0.8350 8.97
89a -6.1467 106a 0.8708 12.47
89a -6.1467 107a 0.9732 1.03
90a -6.0510 105a 0.8350 1.81

169 singlet∆E (eV): 6.37Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 1.69
86a -6.6833 104a 0.7836 1.01
87a -6.4439 100a 0.4112 1.72
87a -6.4439 101a 0.4472 9.66
87a -6.4439 103a 0.6518 1.78
87a -6.4439 109a 1.0854 1.37
88a -6.4158 101a 0.4472 3.52
88a -6.4158 103a 0.6518 7.43
89a -6.1467 104a 0.7836 1.68
89a -6.1467 107a 0.9732 4.04

170 singlet∆E (eV): 6.37Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 104a 0.7836 1.43
89a -6.1467 104a 0.7836 2.35
89a -6.1467 105a 0.8350 1.11
90a -6.0510 109a 1.0854 1.5
90a -6.0510 110a 1.1753 1.25
92a -5.9167 109a 1.0854 1.87
92a -5.9167 110a 1.1753 3.94
92a -5.9167 114a 1.5304 1.53
93a -5.6625 112a 1.2972 9.1
94a -4.9469 113a 1.4054 1.82

171 singlet∆E (eV): 6.39Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 2.57
86a -6.6833 106a 0.8708 3.78
86a -6.6833 109a 1.0854 2.4
89a -6.1467 105a 0.8350 5.32
90a -6.0510 107a 0.9732 5.94
90a -6.0510 108a 1.0616 6.96
91a -5.9869 108a 1.0616 1.18
91a -5.9869 109a 1.0854 1.07
92a -5.9167 108a 1.0616 1.24
92a -5.9167 109a 1.0854 3.46

172 singlet∆E (eV): 6.39Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 1.98
86a -6.6833 106a 0.8708 4.63
86a -6.6833 109a 1.0854 3.33
88a -6.4158 103a 0.6518 5.64
89a -6.1467 104a 0.7836 4.55
89a -6.1467 105a 0.8350 1.03
89a -6.1467 106a 0.8708 3.25
90a -6.0510 105a 0.8350 1.05
90a -6.0510 106a 0.8708 1.84
90a -6.0510 108a 1.0616 3.82

173 singlet∆E (eV): 6.41Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 101a 0.4472 1.31
88a -6.4158 103a 0.6518 2.44
89a -6.1467 105a 0.8350 18.2
89a -6.1467 107a 0.9732 1.03
89a -6.1467 108a 1.0616 1.04
90a -6.0510 104a 0.7836 1.53
90a -6.0510 106a 0.8708 5.69
90a -6.0510 107a 0.9732 2.7
90a -6.0510 109a 1.0854 3.22
91a -5.9869 104a 0.7836 1.63

174 singlet∆E (eV): 6.41Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 1.11
84a -6.9235 102a 0.5552 1.91
85a -6.8316 102a 0.5552 3.19
86a -6.6833 101a 0.4472 2.64
86a -6.6833 104a 0.7836 1.93
86a -6.6833 107a 0.9732 2.11
88a -6.4158 103a 0.6518 4.08
89a -6.1467 104a 0.7836 4.03
89a -6.1467 105a 0.8350 3.23
89a -6.1467 106a 0.8708 1.31

175 singlet∆E (eV): 6.42Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 102a 0.5552 2.16
85a -6.8316 102a 0.5552 4.02
86a -6.6833 100a 0.4112 1.95
86a -6.6833 102a 0.5552 1.11
86a -6.6833 104a 0.7836 4.07
86a -6.6833 106a 0.8708 2.44
87a -6.4439 103a 0.6518 1.02
89a -6.1467 106a 0.8708 1.03
89a -6.1467 107a 0.9732 1.87
89a -6.1467 109a 1.0854 4

176 singlet∆E (eV): 6.43Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.4158 103a 0.6518 30.97
89a -6.1467 105a 0.8350 4.58
89a -6.1467 107a 0.9732 3.68
91a -5.9869 108a 1.0616 11.58
91a -5.9869 109a 1.0854 4.28
91a -5.9869 110a 1.1753 1.56
91a -5.9869 111a 1.2413 1.15
92a -5.9167 105a 0.8350 1.57
92a -5.9167 111a 1.2413 7.77
93a -5.6625 113a 1.4054 1.71

177 singlet∆E (eV): 6.43Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 1.85
86a -6.6833 109a 1.0854 1.24
87a -6.4439 103a 0.6518 15.16
89a -6.1467 105a 0.8350 2.19
89a -6.1467 106a 0.8708 1.71
90a -6.0510 107a 0.9732 1.57
90a -6.0510 109a 1.0854 4.27
91a -5.9869 108a 1.0616 4.66
92a -5.9167 107a 0.9732 1.95
92a -5.9167 111a 1.2413 1.06

178 singlet∆E (eV): 6.44Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 106a 0.8708 1.06
87a -6.4439 103a 0.6518 2.99
89a -6.1467 105a 0.8350 3.49
90a -6.0510 104a 0.7836 1.45
90a -6.0510 107a 0.9732 6.06
92a -5.9167 111a 1.2413 2.49
92a -5.9167 112a 1.2972 2.63
93a -5.6625 111a 1.2413 1
93a -5.6625 113a 1.4054 5.33
94a -4.9469 115a 1.6899 2.75

179 singlet∆E (eV): 6.45Osc. strength : 6.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 1.02
86a -6.6833 107a 0.9732 1.03
87a -6.4439 103a 0.6518 10.54
89a -6.1467 104a 0.7836 1.7
89a -6.1467 105a 0.8350 1.08
89a -6.1467 107a 0.9732 1.08
90a -6.0510 104a 0.7836 1.33
90a -6.0510 107a 0.9732 4.17
90a -6.0510 108a 1.0616 1.58
90a -6.0510 109a 1.0854 3.03

180 singlet∆E (eV): 6.45Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 100a 0.4112 1.14
86a -6.6833 100a 0.4112 1.87
87a -6.4439 103a 0.6518 16.01
88a -6.4158 102a 0.5552 1.07
89a -6.1467 107a 0.9732 1.85
90a -6.0510 109a 1.0854 1.23
91a -5.9869 109a 1.0854 1.24
91a -5.9869 111a 1.2413 1.91
92a -5.9167 111a 1.2413 2.11
92a -5.9167 112a 1.2972 3.32

181 singlet∆E (eV): 6.46Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 2.84
84a -6.9235 100a 0.4112 2.44
84a -6.9235 102a 0.5552 3.12
85a -6.8316 100a 0.4112 1.53
85a -6.8316 102a 0.5552 1.67
87a -6.4439 102a 0.5552 1.02
88a -6.4158 103a 0.6518 3.39
88a -6.4158 104a 0.7836 1.08
89a -6.1467 106a 0.8708 1.12
89a -6.1467 107a 0.9732 1.57

182 singlet∆E (eV): 6.47Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 4.25
86a -6.6833 101a 0.4472 1.09
86a -6.6833 103a 0.6518 1.66
88a -6.4158 103a 0.6518 1.11
89a -6.1467 109a 1.0854 1.34
90a -6.0510 109a 1.0854 1.52
91a -5.9869 110a 1.1753 1.06
91a -5.9869 111a 1.2413 5.49
93a -5.6625 113a 1.4054 1.16
94a -4.9469 115a 1.6899 1.11

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 2.53
84a -6.9235 100a 0.4112 3.7
84a -6.9235 102a 0.5552 3.82
84a -6.9235 104a 0.7836 1.35
85a -6.8316 99a 0.1496 1.96
85a -6.8316 100a 0.4112 6.26
85a -6.8316 101a 0.4472 1.5
85a -6.8316 102a 0.5552 5.54
85a -6.8316 104a 0.7836 1.26
85a -6.8316 114a 1.5304 1.02

184 singlet∆E (eV): 6.48Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 106a 0.8708 1.1
84a -6.9235 107a 0.9732 1.74
85a -6.8316 106a 0.8708 1.43
85a -6.8316 107a 0.9732 1.72
86a -6.6833 106a 0.8708 1.24
86a -6.6833 107a 0.9732 2.78
86a -6.6833 109a 1.0854 4.36
87a -6.4439 107a 0.9732 1.26
88a -6.4158 103a 0.6518 1.62
89a -6.1467 107a 0.9732 6.14

185 singlet∆E (eV): 6.49Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 20.69
86a -6.6833 101a 0.4472 1.05
86a -6.6833 103a 0.6518 4.37
86a -6.6833 109a 1.0854 2.59
88a -6.4158 103a 0.6518 1.19
89a -6.1467 106a 0.8708 1.31
89a -6.1467 107a 0.9732 1.29
89a -6.1467 108a 1.0616 2.4
89a -6.1467 109a 1.0854 8.25
91a -5.9869 106a 0.8708 1.15

186 singlet∆E (eV): 6.49Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 102a 0.5552 1.3
86a -6.6833 100a 0.4112 2.56
87a -6.4439 103a 0.6518 13.89
89a -6.1467 104a 0.7836 1.32
89a -6.1467 106a 0.8708 1.39
89a -6.1467 107a 0.9732 2.28
89a -6.1467 109a 1.0854 7.36
91a -5.9869 107a 0.9732 2.6
91a -5.9869 110a 1.1753 2.75
92a -5.9167 111a 1.2413 3.42

187 singlet∆E (eV): 6.50Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 3.7
86a -6.6833 101a 0.4472 12.17
86a -6.6833 103a 0.6518 1.33
87a -6.4439 103a 0.6518 1.86
89a -6.1467 105a 0.8350 1.12
91a -5.9869 108a 1.0616 3.05
91a -5.9869 109a 1.0854 2.67
91a -5.9869 110a 1.1753 1.39
91a -5.9869 111a 1.2413 1.06
92a -5.9167 111a 1.2413 2.7

188 singlet∆E (eV): 6.51Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 2.42
86a -6.6833 101a 0.4472 8.51
88a -6.4158 103a 0.6518 1.22
89a -6.1467 109a 1.0854 6.34
89a -6.1467 111a 1.2413 1.09
90a -6.0510 107a 0.9732 1.48
90a -6.0510 108a 1.0616 3.03
90a -6.0510 111a 1.2413 1.73
91a -5.9869 108a 1.0616 1.8
91a -5.9869 110a 1.1753 6.36

189 singlet∆E (eV): 6.52Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 104a 0.7836 2.84
88a -6.4158 105a 0.8350 4.55
89a -6.1467 107a 0.9732 3.1
89a -6.1467 108a 1.0616 1.42
89a -6.1467 109a 1.0854 2.4
90a -6.0510 108a 1.0616 3.46
90a -6.0510 109a 1.0854 3.19
91a -5.9869 111a 1.2413 11.46
91a -5.9869 112a 1.2972 3.48
91a -5.9869 114a 1.5304 1.79

190 singlet∆E (eV): 6.52Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 102a 0.5552 1.12
87a -6.4439 103a 0.6518 1.23
89a -6.1467 109a 1.0854 1.24
91a -5.9869 110a 1.1753 4.63
91a -5.9869 111a 1.2413 1.34
91a -5.9869 112a 1.2972 2.08
92a -5.9167 110a 1.1753 2.68
92a -5.9167 111a 1.2413 2.73
94a -4.9469 116a 1.7161 3.37
94a -4.9469 119a 2.0122 16.43

191 singlet∆E (eV): 6.52Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 102a 0.5552 1.1
85a -6.8316 99a 0.1496 1.95
86a -6.6833 100a 0.4112 3.75
86a -6.6833 101a 0.4472 12.55
87a -6.4439 103a 0.6518 1.21
89a -6.1467 107a 0.9732 1.08
90a -6.0510 109a 1.0854 1.7
90a -6.0510 110a 1.1753 13.11
90a -6.0510 114a 1.5304 1.67
91a -5.9869 110a 1.1753 2.08

192 singlet∆E (eV): 6.53Osc. strength : 5.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 104a 0.7836 2.42
88a -6.4158 102a 0.5552 2.11
89a -6.1467 108a 1.0616 15.22
89a -6.1467 109a 1.0854 1.63
90a -6.0510 108a 1.0616 14.75
90a -6.0510 109a 1.0854 1.7
90a -6.0510 111a 1.2413 4.58
90a -6.0510 113a 1.4054 1.31
91a -5.9869 112a 1.2972 1.87
91a -5.9869 113a 1.4054 1.86

193 singlet∆E (eV): 6.54Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 10.16
86a -6.6833 101a 0.4472 13.24
86a -6.6833 102a 0.5552 3.24
86a -6.6833 104a 0.7836 1.14
86a -6.6833 106a 0.8708 2.78
86a -6.6833 107a 0.9732 2.08
87a -6.4439 103a 0.6518 1.04
88a -6.4158 104a 0.7836 1.24
89a -6.1467 108a 1.0616 2.17
90a -6.0510 108a 1.0616 3.09

194 singlet∆E (eV): 6.55Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 101a 0.4472 1.73
86a -6.6833 100a 0.4112 3.57
86a -6.6833 101a 0.4472 2.81
88a -6.4158 105a 0.8350 1.29
89a -6.1467 107a 0.9732 2.2
89a -6.1467 108a 1.0616 7.13
89a -6.1467 110a 1.1753 1.99
90a -6.0510 111a 1.2413 1.11
91a -5.9869 111a 1.2413 3.56
91a -5.9869 112a 1.2972 1.85

195 singlet∆E (eV): 6.55Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 100a 0.4112 3.7
86a -6.6833 101a 0.4472 12.57
86a -6.6833 106a 0.8708 1.3
86a -6.6833 107a 0.9732 1.16
87a -6.4439 102a 0.5552 2.95
88a -6.4158 104a 0.7836 4.47
88a -6.4158 105a 0.8350 1.86
89a -6.1467 108a 1.0616 2.7
89a -6.1467 109a 1.0854 1.77
90a -6.0510 111a 1.2413 2.13

196 singlet∆E (eV): 6.56Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 100a 0.4112 1.7
85a -6.8316 101a 0.4472 1.56
87a -6.4439 100a 0.4112 1.17
87a -6.4439 102a 0.5552 17.03
87a -6.4439 104a 0.7836 13.91
87a -6.4439 105a 0.8350 1.82
87a -6.4439 107a 0.9732 3.63
88a -6.4158 100a 0.4112 1.38
88a -6.4158 102a 0.5552 2.38
88a -6.4158 104a 0.7836 13.81

197 singlet∆E (eV): 6.56Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.6833 101a 0.4472 2.71
87a -6.4439 104a 0.7836 2.04
87a -6.4439 105a 0.8350 1.94
88a -6.4158 102a 0.5552 1.94
88a -6.4158 104a 0.7836 2.42
88a -6.4158 105a 0.8350 1.47
89a -6.1467 107a 0.9732 1.6
89a -6.1467 108a 1.0616 10.37
89a -6.1467 111a 1.2413 1.29
90a -6.0510 108a 1.0616 8.1

198 singlet∆E (eV): 6.57Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.9235 99a 0.1496 1.95
86a -6.6833 100a 0.4112 1.07
86a -6.6833 103a 0.6518 3.87
87a -6.4439 104a 0.7836 8.81
87a -6.4439 105a 0.8350 1.08
87a -6.4439 106a 0.8708 1.68
87a -6.4439 107a 0.9732 2.07
88a -6.4158 102a 0.5552 6.5
88a -6.4158 103a 0.6518 1.2
88a -6.4158 104a 0.7836 4.81

199 singlet∆E (eV): 6.58Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.8316 100a 0.4112 1.5
85a -6.8316 101a 0.4472 2.48
87a -6.4439 106a 0.8708 1.4
88a -6.4158 104a 0.7836 1.6
88a -6.4158 105a 0.8350 6.67
89a -6.1467 108a 1.0616 2.63
90a -6.0510 110a 1.1753 8.19
90a -6.0510 112a 1.2972 2.15
91a -5.9869 110a 1.1753 9.98
91a -5.9869 112a 1.2972 1.81

200 singlet∆E (eV): 6.58Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4439 102a 0.5552 2.3
88a -6.4158 102a 0.5552 1.29
88a -6.4158 104a 0.7836 7.4
88a -6.4158 105a 0.8350 1.03
88a -6.4158 107a 0.9732 1.72
88a -6.4158 109a 1.0854 1.25
90a -6.0510 109a 1.0854 1.18
90a -6.0510 110a 1.1753 9.72
90a -6.0510 111a 1.2413 4.16
90a -6.0510 112a 1.2972 4.26

Final results

Total Energy -2173.01021139 Eh
Final Single Point Energy -2172.92545563
CPCM Dielectric -0.90996338 Eh
Nuclear Repulsion 2452.51745266 Eh

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