GENERAL INFO

Title: /Principal_dataset/3j 3j-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328697
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S3
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C20 1.610090
S2 C18 1.608322
N3 C21 1.330863
N3 H25 1.008658
N3 H37 1.008107
N4 H36 1.019271
N4 H28 1.010789
N4 C15 1.346810
O5 C24 1.310253
O5 H27 0.973687
O6 C14 1.309123
O6 H26 0.964412
C7 C11 1.518382
C7 C13 1.520799
C7 H29 1.099496
C7 C23 1.518015
C8 C9 1.368208
C8 H30 1.080442
C8 S10 1.696586
C9 C11 1.422436
C9 H31 1.083020
S10 C12 1.695409
C11 C12 1.374057
C12 H38 1.081309
C13 C15 1.402768
C13 C14 1.392556
C14 N16 1.339128
C15 N17 1.343580
N16 H35 1.014857
N16 C18 1.382470
N17 H34 1.013238
N17 C18 1.390456
N19 C21 1.345781
N19 H33 1.013094
N19 C20 1.388851
C20 N22 1.380831
C21 C23 1.413075
N22 H32 1.014122
N22 C24 1.344129
C23 C24 1.387905

Total SCF energy

Value Units
Total Energy -2175.48241584 Eh
Nuclear Repulsion 2585.78452153 Eh
Electronic Energy -4761.26693737 Eh
One Electron Energy -8079.34146471 Eh
Two Electron Energy 3318.07452733 Eh
Potential Energy -4343.98878436 Eh
Kinetic Energy 2168.50636852 Eh
Virial Ratio 2.00321698

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.73682 -4.15942 0.57741
y -1.70740 1.00752 -0.69988
z 6.65229 -5.47121 1.18108
μ [Debye] 3.78565

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 -79.948639 0.00 0 0.0000
1 singlet -79.822716 3.43 27637 361.839 1.05E-04 -6.40E-03 -2.29E-02 2.61E-02 3.53E-02
2 singlet -79.821809 3.45 27836 359.252 3.02E-05 -1.75E-02 6.96E-03 9.10E-04 1.89E-02
3 singlet -79.821552 3.46 27892 358.526 4.43E-05 -9.35E-03 -1.15E-02 1.73E-02 2.28E-02
4 singlet -79.818990 3.53 28455 351.441 1.74E-04 -2.82E-02 -3.49E-02 2.38E-03 4.49E-02
5 singlet -79.814891 3.64 29354 340.669 1.75E-02 9.17E-02 4.09E-01 1.45E-01 4.44E-01
6 singlet -79.810310 3.76 30360 329.388 1.32E-02 -1.46E-01 2.25E-01 -2.67E-01 3.79E-01
7 singlet -79.807286 3.85 31023 322.343 1.38E-04 3.18E-02 2.09E-02 4.30E-03 3.83E-02
8 singlet -79.801863 3.99 32213 310.432 3.44E-03 -9.94E-02 -7.75E-02 1.38E-01 1.87E-01
9 singlet -79.799596 4.06 32711 305.710 8.71E-04 9.04E-02 -2.38E-02 5.23E-03 9.36E-02
10 singlet -79.794113 4.20 33914 294.863 1.53E-04 -3.40E-02 1.67E-02 -6.98E-03 3.86E-02
11 singlet -79.793445 4.22 34061 293.593 2.24E-03 1.30E-01 -6.13E-03 6.86E-02 1.47E-01
12 singlet -79.785646 4.44 35773 279.546 2.88E-03 8.58E-02 -5.34E-03 1.38E-01 1.63E-01
13 singlet -79.783634 4.49 36214 276.138 2.48E-04 2.28E-02 -4.10E-02 7.30E-03 4.75E-02
14 singlet -79.782423 4.52 36480 274.125 2.30E-03 1.28E-01 -6.58E-02 -7.11E-03 1.44E-01
15 singlet -79.779048 4.61 37221 268.670 1.93E-01 -1.19 4.47E-01 2.82E-01 1.30
16 singlet -79.773837 4.76 38364 260.661 5.35E-03 2.62E-02 1.08E-02 2.12E-01 2.14E-01
17 singlet -79.773134 4.78 38519 259.617 4.35E-02 -5.74E-01 2.01E-01 3.71E-02 6.10E-01
18 singlet -79.771835 4.81 38804 257.710 2.28E-03 1.05E-01 -5.46E-02 -7.22E-02 1.39E-01
19 singlet -79.768717 4.90 39488 253.243 8.62E-02 -3.46E-01 1.52E-01 7.58E-01 8.47E-01
20 singlet -79.761328 5.10 41110 243.253 2.93E-01 -1.39 5.67E-01 2.86E-01 1.53
21 singlet -79.757268 5.21 42001 238.092 1.89E-01 -6.48E-01 2.35E-01 1.00 1.21
22 singlet -79.756654 5.22 42136 237.331 4.30E-03 -1.25E-01 5.77E-02 -1.21E-01 1.83E-01
23 singlet -79.755312 5.26 42430 235.684 1.61E-01 6.80E-01 -1.98E-01 -8.67E-01 1.11
24 singlet -79.754148 5.29 42686 234.273 2.51E-01 -1.22 4.86E-01 4.46E-01 1.39
25 singlet -79.752992 5.32 42939 232.888 1.62E-01 5.31E-01 -2.10E-01 9.60E-01 1.11
26 singlet -79.751173 5.37 43339 230.743 1.55E-01 -8.59E-01 4.84E-01 -4.56E-01 1.08
27 singlet -79.747281 5.48 44193 226.284 1.09E-02 1.89E-01 -8.94E-02 1.94E-01 2.85E-01
28 singlet -79.747103 5.48 44232 226.083 6.60E-04 2.93E-02 -5.89E-02 2.40E-02 7.00E-02
29 singlet -79.746799 5.49 44299 225.743 5.18E-03 -1.00E-01 -9.27E-02 1.40E-01 1.96E-01
30 singlet -79.745539 5.53 44575 224.343 1.05E-01 1.51E-01 -2.42E-01 8.35E-01 8.82E-01
31 singlet -79.744733 5.55 44752 223.456 6.37E-03 -1.22E-01 8.19E-02 -1.58E-01 2.16E-01
32 singlet -79.740618 5.66 45655 219.036 2.19E-02 -2.88E-01 2.24E-01 -1.56E-01 3.97E-01
33 singlet -79.738747 5.71 46066 217.083 1.07E-02 2.33E-01 1.31E-01 7.19E-02 2.77E-01
34 singlet -79.735451 5.80 46789 213.727 6.20E-02 5.18E-01 1.76E-01 3.69E-01 6.60E-01
35 singlet -79.732880 5.87 47353 211.180 3.82E-02 3.83E-01 -1.00E-01 3.30E-01 5.15E-01
36 singlet -79.730428 5.94 47892 208.807 3.84E-02 -7.72E-02 -1.16E-01 -4.94E-01 5.13E-01
37 singlet -79.728393 5.99 48338 206.878 1.28E-01 1.52E-01 -8.61E-01 3.29E-01 9.34E-01
38 singlet -79.727197 6.03 48601 205.761 5.50E-02 5.27E-01 2.77E-01 1.33E-01 6.10E-01
39 singlet -79.725307 6.08 49016 204.019 2.57E-02 -3.13E-01 -2.58E-01 8.89E-02 4.16E-01
40 singlet -79.724635 6.10 49163 203.407 6.45E-02 -3.24E-01 -4.24E-01 -3.81E-01 6.57E-01
41 singlet -79.723547 6.12 49402 202.424 2.41E-02 -3.07E-01 2.04E-01 -1.55E-01 4.00E-01
42 singlet -79.723293 6.13 49458 202.196 5.53E-02 3.21E-01 5.05E-01 9.79E-02 6.07E-01
43 singlet -79.722003 6.17 49741 201.044 4.23E-03 -1.20E-02 1.66E-01 -1.67E-02 1.67E-01
44 singlet -79.720606 6.21 50047 199.813 4.48E-02 9.18E-02 2.85E-01 -4.52E-01 5.42E-01
45 singlet -79.717998 6.28 50620 197.553 1.88E-02 -3.38E-01 -6.96E-02 5.73E-02 3.50E-01
46 singlet -79.716921 6.31 50856 196.636 1.19E-02 1.01E-01 1.44E-01 2.14E-01 2.77E-01
47 singlet -79.714142 6.38 51466 194.305 3.66E-03 1.82E-02 4.56E-02 -1.44E-01 1.53E-01
48 singlet -79.713461 6.40 51615 193.743 5.36E-02 1.10E-01 5.07E-01 -2.69E-01 5.84E-01
49 singlet -79.712590 6.42 51807 193.027 3.85E-02 -3.97E-01 -9.69E-02 2.78E-01 4.95E-01
50 singlet -79.712052 6.44 51925 192.589 3.21E-02 5.67E-02 -1.41E-01 -4.25E-01 4.51E-01
51 singlet -79.711251 6.46 52100 191.939 5.19E-02 -4.05E-01 2.84E-01 -2.89E-01 5.73E-01
52 singlet -79.709073 6.52 52579 190.194 1.91E-02 -7.12E-02 8.84E-02 3.26E-01 3.45E-01
53 singlet -79.707784 6.55 52861 189.176 1.84E-02 1.32E-01 8.19E-02 -3.00E-01 3.38E-01
54 singlet -79.705412 6.62 53382 187.332 2.42E-02 6.52E-02 2.55E-01 2.82E-01 3.86E-01
55 singlet -79.704467 6.64 53589 186.606 1.13E-02 -1.07E-01 3.56E-02 2.37E-01 2.63E-01
56 singlet -79.702338 6.70 54057 184.993 1.16E-02 1.21E-02 1.69E-01 2.05E-01 2.66E-01
57 singlet -79.701511 6.72 54238 184.374 2.54E-02 1.27E-01 -8.58E-02 3.62E-01 3.93E-01
58 singlet -79.701346 6.73 54274 184.251 2.03E-02 -2.44E-01 1.23E-01 -2.20E-01 3.51E-01
59 singlet -79.701145 6.73 54318 184.101 1.19E-02 -2.34E-01 1.23E-01 4.70E-02 2.69E-01
60 singlet -79.699135 6.79 54760 182.618 5.33E-03 1.46E-01 -5.35E-02 8.87E-02 1.79E-01
61 singlet -79.698587 6.80 54880 182.218 4.79E-03 -1.57E-01 -2.33E-02 -5.83E-02 1.69E-01
62 singlet -79.698394 6.81 54922 182.078 2.63E-03 1.03E-01 4.96E-03 7.12E-02 1.25E-01
63 singlet -79.698098 6.82 54987 181.862 5.11E-03 -4.38E-02 -8.70E-02 1.45E-01 1.75E-01
64 singlet -79.697652 6.83 55085 181.539 1.52E-03 -5.59E-04 4.81E-03 9.53E-02 9.54E-02
65 singlet -79.697060 6.85 55215 181.112 2.26E-02 -1.98E-01 -3.09E-01 -1.96E-02 3.67E-01
66 singlet -79.696251 6.87 55392 180.532 1.56E-02 -2.44E-01 -1.63E-01 -8.26E-02 3.04E-01
67 singlet -79.695885 6.88 55473 180.270 1.14E-02 -2.38E-01 6.31E-02 8.60E-02 2.61E-01
68 singlet -79.695799 6.88 55492 180.209 9.37E-03 1.92E-01 1.74E-02 -1.34E-01 2.35E-01
69 singlet -79.693309 6.95 56038 178.452 1.01E-02 -2.30E-01 7.29E-02 3.30E-02 2.44E-01
70 singlet -79.692838 6.96 56142 178.123 2.94E-03 -3.96E-02 -3.99E-02 -1.18E-01 1.31E-01
71 singlet -79.691797 6.99 56370 177.401 9.17E-02 -6.94E-01 2.19E-01 7.06E-02 7.31E-01
72 singlet -79.690857 7.01 56576 176.754 1.75E-02 1.59E-01 -1.84E-01 -2.06E-01 3.19E-01
73 singlet -79.690580 7.02 56637 176.564 9.42E-03 3.13E-02 1.27E-01 -1.93E-01 2.34E-01
74 singlet -79.690135 7.03 56735 176.260 2.99E-02 2.43E-01 -2.07E-01 2.67E-01 4.16E-01
75 singlet -79.689677 7.05 56835 175.948 7.40E-02 2.86E-01 -2.83E-02 -5.88E-01 6.54E-01
76 singlet -79.688857 7.07 57015 175.393 1.32E-02 2.39E-01 9.76E-02 9.95E-02 2.77E-01
77 singlet -79.687383 7.11 57339 174.404 6.65E-03 1.18E-01 1.95E-02 1.53E-01 1.95E-01
78 singlet -79.687152 7.12 57389 174.250 1.86E-02 2.74E-01 3.05E-02 1.74E-01 3.26E-01
79 singlet -79.687107 7.12 57399 174.220 1.11E-02 -1.68E-01 1.41E-01 -1.23E-01 2.52E-01
80 singlet -79.685886 7.15 57667 173.410 2.21E-02 1.59E-01 9.41E-02 -3.03E-01 3.55E-01
81 singlet -79.685652 7.16 57719 173.255 3.56E-02 -3.21E-01 9.66E-02 -3.01E-01 4.51E-01
82 singlet -79.684405 7.19 57992 172.438 9.49E-02 -4.41E-01 -2.45E-02 -5.86E-01 7.34E-01
83 singlet -79.684227 7.19 58031 172.322 1.81E-02 2.32E-01 1.50E-01 -1.62E-01 3.21E-01
84 singlet -79.683210 7.22 58255 171.662 1.62E-02 2.26E-01 5.18E-02 -1.94E-01 3.03E-01
85 singlet -79.682256 7.25 58464 171.047 5.05E-02 -1.99E-01 1.32E-01 4.76E-01 5.33E-01
86 singlet -79.681413 7.27 58649 170.508 1.66E-02 5.60E-02 -5.36E-02 2.95E-01 3.05E-01
87 singlet -79.681313 7.27 58671 170.443 4.48E-02 2.40E-01 -2.06E-02 4.39E-01 5.01E-01
88 singlet -79.680164 7.31 58923 169.714 8.38E-02 -4.26E-01 9.10E-04 -5.35E-01 6.84E-01
89 singlet -79.679444 7.33 59081 169.260 5.05E-05 6.70E-03 1.53E-02 7.90E-04 1.67E-02
90 singlet -79.678515 7.35 59285 168.678 4.58E-02 2.10E-01 -1.96E-01 4.13E-01 5.04E-01
91 singlet -79.678253 7.36 59343 168.514 1.44E-02 -1.68E-01 2.25E-01 -2.13E-02 2.82E-01
92 singlet -79.677717 7.37 59460 168.181 1.89E-02 1.43E-01 -1.60E-01 2.42E-01 3.24E-01
93 singlet -79.677387 7.38 59533 167.977 1.75E-02 -2.35E-02 -5.38E-02 -3.06E-01 3.11E-01
94 singlet -79.675688 7.43 59906 166.931 5.84E-02 -5.00E-01 1.85E-01 1.90E-01 5.66E-01
95 singlet -79.675393 7.44 59970 166.751 2.78E-02 1.73E-01 2.83E-01 -2.06E-01 3.91E-01
96 singlet -79.675016 7.45 60053 166.521 1.39E-02 3.12E-02 -2.17E-02 2.73E-01 2.76E-01
97 singlet -79.674705 7.45 60121 166.332 2.99E-02 -2.41E-01 5.99E-02 3.19E-01 4.05E-01
98 singlet -79.674078 7.47 60259 165.952 3.57E-03 9.36E-03 -1.15E-01 7.80E-02 1.39E-01
99 singlet -79.673679 7.48 60346 165.712 3.85E-02 1.06E-01 -4.40E-01 7.23E-02 4.58E-01
100 singlet -79.673608 7.48 60362 165.669 2.15E-03 -5.24E-02 -9.10E-02 2.67E-02 1.08E-01
101 singlet -79.673307 7.49 60428 165.488 3.10E-02 -3.78E-01 -1.57E-01 3.52E-02 4.11E-01
102 singlet -79.673194 7.50 60453 165.420 7.12E-02 7.86E-02 4.97E-01 3.65E-01 6.22E-01
103 singlet -79.672654 7.51 60572 165.096 3.57E-02 -1.11E-01 3.92E-01 1.67E-01 4.40E-01
104 singlet -79.672355 7.52 60637 164.917 7.46E-02 1.52E-01 -5.55E-01 -2.71E-01 6.36E-01
105 singlet -79.671615 7.54 60799 164.477 4.96E-02 4.28E-01 -2.83E-01 6.99E-02 5.18E-01
106 singlet -79.670797 7.56 60979 163.992 1.51E-02 2.54E-02 -2.23E-01 -1.77E-01 2.86E-01
107 singlet -79.670084 7.58 61135 163.573 1.35E-01 8.93E-02 8.47E-01 4.30E-02 8.53E-01
108 singlet -79.669278 7.60 61312 163.101 3.25E-02 -2.68E-01 -3.16E-01 -4.98E-02 4.18E-01
109 singlet -79.668552 7.62 61472 162.678 1.56E-02 8.72E-02 1.82E-01 2.07E-01 2.89E-01
110 singlet -79.668262 7.63 61535 162.510 2.32E-02 -3.31E-02 3.35E-01 -1.03E-01 3.53E-01
111 singlet -79.668246 7.63 61539 162.500 3.90E-02 -1.78E-01 -1.98E-02 4.20E-01 4.57E-01
112 singlet -79.667955 7.64 61603 162.332 4.03E-02 3.04E-01 -1.99E-01 -2.88E-01 4.64E-01
113 singlet -79.667161 7.66 61777 161.874 5.78E-02 1.79E-01 2.53E-01 -4.60E-01 5.55E-01
114 singlet -79.666259 7.68 61975 161.357 6.72E-03 6.34E-02 1.67E-01 6.17E-02 1.88E-01
115 singlet -79.665594 7.70 62121 160.978 5.15E-02 -2.36E-01 -9.87E-02 4.55E-01 5.22E-01
116 singlet -79.664853 7.72 62284 160.558 7.72E-03 -5.77E-02 -6.21E-02 1.83E-01 2.02E-01
117 singlet -79.663959 7.75 62480 160.053 1.52E-02 6.58E-02 -1.54E-01 -2.28E-01 2.83E-01
118 singlet -79.663826 7.75 62509 159.979 5.79E-02 1.85E-01 1.55E-01 4.96E-01 5.52E-01
119 singlet -79.663284 7.76 62628 159.675 1.99E-04 2.91E-02 -2.56E-03 1.39E-02 3.24E-02
120 singlet -79.663123 7.77 62663 159.585 5.88E-03 -1.20E-01 -1.18E-01 -4.87E-02 1.75E-01
121 singlet -79.662810 7.78 62732 159.410 2.19E-02 9.90E-02 -1.41E-01 -2.91E-01 3.39E-01
122 singlet -79.661477 7.81 63024 158.670 2.59E-03 1.03E-01 -5.39E-02 1.92E-03 1.16E-01
123 singlet -79.661019 7.83 63125 158.417 7.46E-03 -3.79E-02 -1.38E-01 -1.35E-01 1.97E-01
124 singlet -79.660365 7.84 63269 158.058 5.51E-03 -7.03E-02 -9.35E-02 -1.22E-01 1.69E-01
125 singlet -79.660089 7.85 63329 157.907 1.01E-02 1.20E-01 1.95E-01 7.32E-03 2.29E-01
126 singlet -79.660006 7.85 63347 157.861 3.02E-02 2.59E-01 3.88E-02 -2.97E-01 3.96E-01
127 singlet -79.659867 7.86 63378 157.785 3.21E-02 -3.41E-01 5.94E-02 -2.16E-01 4.08E-01
128 singlet -79.659241 7.87 63515 157.444 1.38E-02 -2.61E-01 5.13E-02 -2.69E-02 2.68E-01
129 singlet -79.658700 7.89 63634 157.150 2.93E-03 6.81E-02 7.34E-02 7.19E-02 1.23E-01
130 singlet -79.658129 7.91 63759 156.841 1.22E-02 3.72E-03 -1.06E-01 2.28E-01 2.51E-01
131 singlet -79.657463 7.92 63906 156.483 4.00E-02 -1.97E-01 4.05E-01 5.41E-02 4.54E-01
132 singlet -79.657141 7.93 63976 156.310 1.42E-03 3.58E-02 2.69E-02 -7.27E-02 8.54E-02
133 singlet -79.657074 7.93 63991 156.274 1.86E-02 -1.45E-02 -2.24E-01 -2.13E-01 3.09E-01
134 singlet -79.656878 7.94 64034 156.169 1.56E-02 2.80E-01 2.99E-02 -2.57E-02 2.83E-01
135 singlet -79.656044 7.96 64217 155.724 3.54E-02 1.19E-01 -9.47E-02 3.98E-01 4.26E-01
136 singlet -79.655953 7.96 64237 155.675 1.35E-02 2.44E-01 -3.19E-02 9.42E-02 2.63E-01
137 singlet -79.654098 8.01 64644 154.695 1.07E-02 -1.85E-01 2.88E-02 -1.39E-01 2.33E-01
138 singlet -79.653655 8.03 64741 154.462 2.72E-02 -2.30E-04 -9.20E-02 3.60E-01 3.72E-01
139 singlet -79.653174 8.04 64847 154.211 7.74E-03 -5.87E-02 4.80E-02 1.83E-01 1.98E-01
140 singlet -79.651550 8.08 65203 153.368 2.24E-02 1.35E-02 -3.32E-01 5.05E-02 3.36E-01
141 singlet -79.651402 8.09 65236 153.292 2.05E-02 -7.30E-02 -1.39E-02 3.13E-01 3.22E-01
142 singlet -79.650816 8.10 65364 152.990 2.56E-02 -3.04E-03 -5.91E-02 -3.54E-01 3.59E-01
143 singlet -79.650299 8.12 65478 152.725 6.52E-03 -1.21E-01 -1.10E-01 7.68E-02 1.81E-01
144 singlet -79.649954 8.13 65554 152.548 1.73E-02 1.05E-01 -9.43E-02 2.58E-01 2.95E-01
145 singlet -79.649378 8.14 65680 152.255 2.36E-02 2.63E-01 1.45E-01 -1.67E-01 3.43E-01
146 singlet -79.649004 8.15 65762 152.065 3.33E-03 -3.17E-02 -9.78E-02 -7.79E-02 1.29E-01
147 singlet -79.648548 8.17 65862 151.834 5.43E-03 -2.35E-02 6.98E-03 -1.62E-01 1.64E-01
148 singlet -79.648377 8.17 65900 151.747 3.52E-03 8.96E-02 8.60E-02 -4.67E-02 1.32E-01
149 singlet -79.648139 8.18 65952 151.627 6.03E-03 -8.04E-02 -1.39E-01 6.42E-02 1.73E-01
150 singlet -79.647892 8.18 66006 151.503 3.39E-03 8.60E-03 -1.12E-01 -6.53E-02 1.30E-01
151 singlet -79.647316 8.20 66132 151.213 9.49E-03 -4.66E-02 -1.78E-01 -1.14E-01 2.17E-01
152 singlet -79.647027 8.21 66196 151.068 4.99E-03 -1.45E-01 -6.03E-02 -2.40E-03 1.57E-01
153 singlet -79.646690 8.22 66270 150.900 4.10E-02 5.44E-02 1.56E-01 4.19E-01 4.51E-01
154 singlet -79.646602 8.22 66289 150.856 9.00E-03 -1.72E-01 -2.29E-02 -1.20E-01 2.11E-01
155 singlet -79.646379 8.22 66338 150.744 3.13E-02 6.76E-03 2.82E-01 -2.75E-01 3.94E-01
156 singlet -79.646152 8.23 66388 150.631 2.09E-02 -1.17E-02 -2.22E-01 2.33E-01 3.22E-01
157 singlet -79.645967 8.24 66429 150.539 2.68E-02 -2.31E-01 -2.18E-01 1.78E-01 3.64E-01
158 singlet -79.645394 8.25 66554 150.255 3.86E-02 -1.74E-01 3.82E-01 1.21E-01 4.37E-01
159 singlet -79.645000 8.26 66641 150.060 3.73E-02 6.54E-02 4.02E-01 1.33E-01 4.29E-01
160 singlet -79.644892 8.27 66665 150.006 1.46E-02 -1.07E-01 -7.76E-02 -2.34E-01 2.68E-01
161 singlet -79.644287 8.28 66797 149.708 3.73E-03 1.32E-01 1.96E-02 2.13E-02 1.35E-01
162 singlet -79.643830 8.29 66898 149.484 1.41E-02 -2.22E-01 8.34E-02 -1.14E-01 2.64E-01
163 singlet -79.643530 8.30 66963 149.337 4.12E-03 -6.60E-02 -1.11E-01 -5.92E-02 1.42E-01
164 singlet -79.643223 8.31 67031 149.187 1.08E-02 -1.95E-01 3.69E-02 1.17E-01 2.31E-01
165 singlet -79.642272 8.34 67240 148.723 1.16E-02 -2.32E-01 -5.19E-02 -2.14E-02 2.39E-01
166 singlet -79.641546 8.36 67399 148.372 1.25E-02 2.14E-01 6.73E-02 -1.02E-01 2.47E-01
167 singlet -79.641183 8.37 67479 148.197 1.07E-02 1.04E-01 2.04E-01 5.79E-03 2.29E-01
168 singlet -79.640741 8.38 67576 147.984 3.25E-03 -8.40E-02 7.72E-02 5.33E-02 1.25E-01
169 singlet -79.640176 8.39 67699 147.713 4.32E-03 1.09E-02 -9.04E-02 1.12E-01 1.45E-01
170 singlet -79.639132 8.42 67929 147.215 1.23E-02 -8.60E-02 1.64E-01 1.59E-01 2.44E-01
171 singlet -79.638518 8.44 68064 146.923 7.12E-03 -1.83E-01 -2.75E-02 1.11E-02 1.85E-01
172 singlet -79.637986 8.45 68180 146.672 1.43E-03 2.30E-03 -4.21E-02 7.17E-02 8.32E-02
173 singlet -79.637725 8.46 68238 146.548 9.23E-03 9.31E-02 1.29E-01 -1.38E-01 2.11E-01
174 singlet -79.637263 8.47 68339 146.331 2.19E-02 1.87E-01 -2.65E-01 6.89E-04 3.24E-01
175 singlet -79.636761 8.49 68449 146.096 1.25E-03 -2.86E-02 -5.46E-02 -4.72E-02 7.77E-02
176 singlet -79.636749 8.49 68452 146.090 1.53E-02 4.25E-03 -2.49E-01 1.06E-01 2.71E-01
177 singlet -79.636594 8.49 68486 146.017 4.10E-03 5.94E-02 -1.26E-01 -9.83E-03 1.40E-01
178 singlet -79.636276 8.50 68555 145.869 1.79E-03 -1.27E-02 6.32E-02 -6.66E-02 9.27E-02
179 singlet -79.636166 8.50 68580 145.817 9.04E-03 1.06E-01 -2.00E-02 -1.77E-01 2.08E-01
180 singlet -79.635485 8.52 68729 145.500 7.42E-04 5.68E-02 -1.76E-02 4.55E-03 5.96E-02
181 singlet -79.634696 8.54 68902 145.134 5.21E-03 6.67E-02 -1.24E-01 -7.03E-02 1.57E-01
182 singlet -79.634176 8.56 69016 144.895 1.56E-03 1.05E-02 -3.57E-02 -7.79E-02 8.64E-02
183 singlet -79.633554 8.57 69153 144.609 3.25E-02 2.53E-01 -2.71E-01 -1.30E-01 3.93E-01
184 singlet -79.633244 8.58 69221 144.467 3.78E-02 1.66E-01 -2.84E-01 -2.67E-01 4.24E-01
185 singlet -79.633098 8.59 69253 144.399 1.24E-02 -2.34E-01 -6.15E-02 2.17E-02 2.43E-01
186 singlet -79.633018 8.59 69270 144.363 2.80E-03 -5.80E-04 6.20E-02 9.72E-02 1.15E-01
187 singlet -79.632677 8.60 69345 144.207 2.49E-02 -3.23E-01 1.12E-01 3.28E-02 3.43E-01
188 singlet -79.631693 8.62 69561 143.760 5.21E-03 9.30E-02 -1.25E-01 -1.78E-02 1.57E-01
189 singlet -79.631514 8.63 69601 143.678 6.45E-04 -3.44E-03 -2.24E-02 5.03E-02 5.52E-02
190 singlet -79.631142 8.64 69682 143.510 1.07E-02 1.69E-01 -1.45E-01 -3.23E-02 2.25E-01
191 singlet -79.630942 8.64 69726 143.420 5.09E-03 7.86E-02 1.33E-01 -7.08E-03 1.55E-01
192 singlet -79.630317 8.66 69863 143.138 1.42E-03 5.86E-02 3.24E-02 4.70E-02 8.18E-02
193 singlet -79.630242 8.66 69880 143.104 9.14E-03 -1.51E-01 1.34E-01 4.60E-02 2.07E-01
194 singlet -79.629785 8.68 69980 142.899 8.17E-03 1.56E-02 -1.54E-01 1.19E-01 1.96E-01
195 singlet -79.629603 8.68 70020 142.818 1.20E-02 -1.94E-01 1.18E-01 6.89E-02 2.37E-01
196 singlet -79.629416 8.69 70061 142.734 3.43E-02 3.61E-01 -1.74E-01 1.68E-02 4.01E-01
197 singlet -79.629317 8.69 70083 142.690 4.55E-03 -1.20E-01 3.55E-02 7.47E-02 1.46E-01
198 singlet -79.628642 8.71 70231 142.389 1.64E-02 -3.66E-02 2.32E-01 1.47E-01 2.77E-01
199 singlet -79.628554 8.71 70250 142.350 4.15E-03 -9.05E-02 -8.18E-02 -6.75E-02 1.39E-01
200 singlet -79.628104 8.72 70349 142.150 1.69E-03 -5.56E-02 -4.24E-02 5.52E-02 8.91E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.43Osc. strength : 1.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -12.9856 98a -8.5609 74.2
96a -12.9856 99a -8.2720 1.32
96a -12.9856 100a -7.9312 19.73
96a -12.9856 101a -7.7002 4.01

2 singlet∆E (eV): 3.45Osc. strength : 3.02E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8481 99a -8.2720 8.28
97a -12.8481 100a -7.9312 24.6
97a -12.8481 101a -7.7002 64.52

3 singlet∆E (eV): 3.46Osc. strength : 4.43E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -12.9856 98a -8.5609 21.25
96a -12.9856 99a -8.2720 4.79
96a -12.9856 100a -7.9312 62.07
96a -12.9856 101a -7.7002 10.37

4 singlet∆E (eV): 3.53Osc. strength : 1.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8481 98a -8.5609 32.66
97a -12.8481 99a -8.2720 58.85
97a -12.8481 100a -7.9312 1.08
97a -12.8481 101a -7.7002 7.16

5 singlet∆E (eV): 3.64Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.5002 98a -8.5609 4.52
94a -13.2708 98a -8.5609 24.46
94a -13.2708 99a -8.2720 2.79
95a -13.0577 98a -8.5609 65.41

6 singlet∆E (eV): 3.76Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.5002 98a -8.5609 1.94
94a -13.2708 98a -8.5609 25.17
94a -13.2708 99a -8.2720 9.17
95a -13.0577 98a -8.5609 7.25
95a -13.0577 99a -8.2720 53.71

7 singlet∆E (eV): 3.85Osc. strength : 1.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8481 98a -8.5609 66.36
97a -12.8481 99a -8.2720 32.26

8 singlet∆E (eV): 3.99Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 98a -8.5609 1.01
93a -13.5002 98a -8.5609 11.89
94a -13.2708 98a -8.5609 28.86
94a -13.2708 99a -8.2720 6.44
95a -13.0577 98a -8.5609 24.52
95a -13.0577 99a -8.2720 25.37

9 singlet∆E (eV): 4.06Osc. strength : 8.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 98a -8.5609 1.31
93a -13.5002 98a -8.5609 74.16
94a -13.2708 98a -8.5609 19.53
95a -13.0577 99a -8.2720 3.3

10 singlet∆E (eV): 4.20Osc. strength : 1.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -13.2708 99a -8.2720 3.78
95a -13.0577 99a -8.2720 2.32
96a -12.9856 98a -8.5609 3.91
96a -12.9856 99a -8.2720 87.1
96a -12.9856 100a -7.9312 1.7

11 singlet∆E (eV): 4.22Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.5002 98a -8.5609 2.64
93a -13.5002 99a -8.2720 4.29
94a -13.2708 99a -8.2720 72.41
95a -13.0577 99a -8.2720 11.92
96a -12.9856 99a -8.2720 6.15

12 singlet∆E (eV): 4.44Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 98a -8.5609 87.95
93a -13.5002 98a -8.5609 3.09
93a -13.5002 99a -8.2720 7.99

13 singlet∆E (eV): 4.49Osc. strength : 2.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 98a -8.5609 8.95
93a -13.5002 99a -8.2720 84.77
94a -13.2708 99a -8.2720 2.57

14 singlet∆E (eV): 4.52Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.8481 100a -7.9312 73.57
97a -12.8481 101a -7.7002 25.43

15 singlet∆E (eV): 4.61Osc. strength : 1.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.5002 100a -7.9312 4.81
94a -13.2708 101a -7.7002 1.49
95a -13.0577 100a -7.9312 87.82
95a -13.0577 101a -7.7002 1.61

16 singlet∆E (eV): 4.76Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 99a -8.2720 96.74
94a -13.2708 100a -7.9312 1.2

17 singlet∆E (eV): 4.78Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 99a -8.2720 1.5
93a -13.5002 100a -7.9312 15.97
94a -13.2708 100a -7.9312 58.83
94a -13.2708 101a -7.7002 1.06
95a -13.0577 101a -7.7002 20.27

18 singlet∆E (eV): 4.81Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -12.9856 100a -7.9312 14.61
96a -12.9856 101a -7.7002 84.26

19 singlet∆E (eV): 4.90Osc. strength : 8.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.5002 100a -7.9312 26.9
93a -13.5002 101a -7.7002 2
94a -13.2708 100a -7.9312 2.77
94a -13.2708 101a -7.7002 28.36
95a -13.0577 100a -7.9312 1.48
95a -13.0577 101a -7.7002 36.28

20 singlet∆E (eV): 5.10Osc. strength : 2.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 100a -7.9312 5.22
93a -13.5002 100a -7.9312 26.14
93a -13.5002 101a -7.7002 33.84
94a -13.2708 100a -7.9312 5.45
94a -13.2708 101a -7.7002 19.79
95a -13.0577 100a -7.9312 2.36
95a -13.0577 101a -7.7002 1.67
95a -13.0577 102a -7.0945 1.04

21 singlet∆E (eV): 5.21Osc. strength : 1.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 100a -7.9312 1.84
93a -13.5002 101a -7.7002 18.19
94a -13.2708 100a -7.9312 2.85
94a -13.2708 101a -7.7002 18.67
95a -13.0577 101a -7.7002 7.05
95a -13.0577 102a -7.0945 1.71
97a -12.8481 102a -7.0945 40.03
97a -12.8481 103a -6.7242 3.41

22 singlet∆E (eV): 5.22Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 100a -7.9312 65.45
93a -13.5002 100a -7.9312 1.13
93a -13.5002 101a -7.7002 13.5
95a -13.0577 102a -7.0945 6.49
97a -12.8481 102a -7.0945 10.24

23 singlet∆E (eV): 5.26Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 100a -7.9312 2.56
93a -13.5002 101a -7.7002 5.41
94a -13.2708 101a -7.7002 10.08
95a -13.0577 101a -7.7002 4.84
95a -13.0577 102a -7.0945 30.73
95a -13.0577 103a -6.7242 2.49
97a -12.8481 102a -7.0945 37.38

24 singlet∆E (eV): 5.29Osc. strength : 2.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 100a -7.9312 18.23
93a -13.5002 101a -7.7002 3.86
94a -13.2708 101a -7.7002 12.78
95a -13.0577 100a -7.9312 2.1
95a -13.0577 101a -7.7002 1.39
95a -13.0577 102a -7.0945 39.6
95a -13.0577 103a -6.7242 3.63
96a -12.9856 102a -7.0945 7.23
97a -12.8481 102a -7.0945 4.13

25 singlet∆E (eV): 5.32Osc. strength : 1.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 100a -7.9312 1.27
92a -13.8214 101a -7.7002 8.58
93a -13.5002 100a -7.9312 8.33
93a -13.5002 101a -7.7002 11.94
94a -13.2708 100a -7.9312 9.2
95a -13.0577 101a -7.7002 9.1
95a -13.0577 102a -7.0945 7.9
95a -13.0577 103a -6.7242 2.98
96a -12.9856 102a -7.0945 30.17
96a -12.9856 103a -6.7242 1.82

26 singlet∆E (eV): 5.37Osc. strength : 1.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 100a -7.9312 2.75
92a -13.8214 101a -7.7002 11.25
93a -13.5002 100a -7.9312 6.23
93a -13.5002 101a -7.7002 6.43
94a -13.2708 100a -7.9312 5.55
95a -13.0577 101a -7.7002 2.49
96a -12.9856 102a -7.0945 57.74
96a -12.9856 104a -6.1654 1.4

27 singlet∆E (eV): 5.48Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 98a -8.5609 65.12
92a -13.8214 101a -7.7002 8.11
94a -13.2708 102a -7.0945 8.59
97a -12.8481 103a -6.7242 11.95

28 singlet∆E (eV): 5.48Osc. strength : 6.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 98a -8.5609 1.99
92a -13.8214 101a -7.7002 4.18
94a -13.2708 102a -7.0945 53.29
94a -13.2708 103a -6.7242 3.05
95a -13.0577 103a -6.7242 3.98
97a -12.8481 102a -7.0945 1.56
97a -12.8481 103a -6.7242 27.84

29 singlet∆E (eV): 5.49Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 98a -8.5609 28.41
91a -14.8199 99a -8.2720 1.24
92a -13.8214 101a -7.7002 9.61
94a -13.2708 102a -7.0945 8.92
97a -12.8481 102a -7.0945 2.4
97a -12.8481 103a -6.7242 44.37

30 singlet∆E (eV): 5.53Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 101a -7.7002 50.15
93a -13.5002 100a -7.9312 2.32
93a -13.5002 102a -7.0945 1.82
94a -13.2708 100a -7.9312 4.04
94a -13.2708 102a -7.0945 16.16
94a -13.2708 103a -6.7242 1.33
95a -13.0577 101a -7.7002 5.06
95a -13.0577 103a -6.7242 3.46
97a -12.8481 103a -6.7242 5.22

31 singlet∆E (eV): 5.55Osc. strength : 6.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 101a -7.7002 2.83
93a -13.5002 102a -7.0945 5.34
95a -13.0577 101a -7.7002 1.03
95a -13.0577 102a -7.0945 7.66
95a -13.0577 103a -6.7242 72.31
96a -12.9856 103a -6.7242 2.39
97a -12.8481 103a -6.7242 1.75

32 singlet∆E (eV): 5.66Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.0577 103a -6.7242 1.14
96a -12.9856 102a -7.0945 1.97
96a -12.9856 103a -6.7242 86.55
96a -12.9856 104a -6.1654 4.87
96a -12.9856 105a -5.8949 1.21

33 singlet∆E (eV): 5.71Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 98a -8.5609 1.16
92a -13.8214 102a -7.0945 1.37
93a -13.5002 102a -7.0945 49.51
93a -13.5002 103a -6.7242 8.56
94a -13.2708 103a -6.7242 29.72
95a -13.0577 103a -6.7242 2.32

34 singlet∆E (eV): 5.80Osc. strength : 6.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 98a -8.5609 1.68
92a -13.8214 102a -7.0945 4.14
93a -13.5002 102a -7.0945 11.89
93a -13.5002 103a -6.7242 6.05
94a -13.2708 102a -7.0945 4.8
94a -13.2708 103a -6.7242 53.9
94a -13.2708 104a -6.1654 2.2
95a -13.0577 103a -6.7242 1.77
95a -13.0577 104a -6.1654 4.93

35 singlet∆E (eV): 5.87Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 1.06
89a -16.0136 101a -7.7002 1.12
90a -15.1339 98a -8.5609 39.4
90a -15.1339 99a -8.2720 14.38
91a -14.8199 99a -8.2720 32.71
91a -14.8199 101a -7.7002 1.35
93a -13.5002 102a -7.0945 1.59

36 singlet∆E (eV): 5.94Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 102a -7.0945 55.84
93a -13.5002 102a -7.0945 1.65
93a -13.5002 103a -6.7242 10.75
93a -13.5002 104a -6.1654 3.89
93a -13.5002 105a -5.8949 1.83
93a -13.5002 106a -5.6635 2.95
94a -13.2708 103a -6.7242 1.88
94a -13.2708 104a -6.1654 2.32
94a -13.2708 105a -5.8949 2.04
94a -13.2708 106a -5.6635 1.16

37 singlet∆E (eV): 5.99Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 1.06
88a -16.1847 101a -7.7002 1.15
89a -16.0136 101a -7.7002 3.15
90a -15.1339 98a -8.5609 20.18
90a -15.1339 99a -8.2720 5.49
91a -14.8199 99a -8.2720 39.4
91a -14.8199 101a -7.7002 2.22
96a -12.9856 103a -6.7242 1.3
96a -12.9856 104a -6.1654 8.94
96a -12.9856 105a -5.8949 1.63

38 singlet∆E (eV): 6.03Osc. strength : 5.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 98a -8.5609 1.86
90a -15.1339 99a -8.2720 12.29
90a -15.1339 100a -7.9312 1.97
91a -14.8199 99a -8.2720 3.46
96a -12.9856 103a -6.7242 3.48
96a -12.9856 104a -6.1654 54.37
96a -12.9856 105a -5.8949 7.01
96a -12.9856 106a -5.6635 5.03
96a -12.9856 109a -5.2628 1.88

39 singlet∆E (eV): 6.08Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 99a -8.2720 10.14
92a -13.8214 102a -7.0945 11.9
92a -13.8214 103a -6.7242 3.96
93a -13.5002 102a -7.0945 7.78
93a -13.5002 103a -6.7242 47.03
94a -13.2708 104a -6.1654 1.84
95a -13.0577 104a -6.1654 7.66

40 singlet∆E (eV): 6.10Osc. strength : 6.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 3.62
90a -15.1339 98a -8.5609 16.21
90a -15.1339 99a -8.2720 49.45
91a -14.8199 100a -7.9312 1.36
93a -13.5002 102a -7.0945 4.11
93a -13.5002 103a -6.7242 9.86
93a -13.5002 104a -6.1654 1.18
95a -13.0577 104a -6.1654 1.22
96a -12.9856 104a -6.1654 4.63

41 singlet∆E (eV): 6.12Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 100a -7.9312 2.84
91a -14.8199 101a -7.7002 1.35
93a -13.5002 102a -7.0945 1.27
93a -13.5002 103a -6.7242 1.52
94a -13.2708 104a -6.1654 3.04
95a -13.0577 104a -6.1654 9.87
97a -12.8481 103a -6.7242 1.32
97a -12.8481 104a -6.1654 11.55
97a -12.8481 105a -5.8949 42.87
97a -12.8481 106a -5.6635 7.99

42 singlet∆E (eV): 6.13Osc. strength : 5.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 98a -8.5609 3.33
90a -15.1339 99a -8.2720 3.23
91a -14.8199 100a -7.9312 2.99
93a -13.5002 102a -7.0945 1.96
93a -13.5002 103a -6.7242 2.13
93a -13.5002 104a -6.1654 2.6
94a -13.2708 103a -6.7242 1.8
94a -13.2708 104a -6.1654 11.82
94a -13.2708 105a -5.8949 2.18
94a -13.2708 106a -5.6635 1.57

43 singlet∆E (eV): 6.17Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 99a -8.2720 1.25
91a -14.8199 100a -7.9312 28.85
91a -14.8199 101a -7.7002 1.52
95a -13.0577 104a -6.1654 1.3
97a -12.8481 104a -6.1654 59.22
97a -12.8481 106a -5.6635 2.38

44 singlet∆E (eV): 6.20Osc. strength : 4.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 99a -8.2720 1.46
91a -14.8199 100a -7.9312 55.01
97a -12.8481 104a -6.1654 21.31
97a -12.8481 105a -5.8949 5.23
97a -12.8481 106a -5.6635 3.58
97a -12.8481 107a -5.6095 5.61

45 singlet∆E (eV): 6.28Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 100a -7.9312 1.45
92a -13.8214 103a -6.7242 74.96
92a -13.8214 104a -6.1654 1
93a -13.5002 102a -7.0945 2.93
93a -13.5002 103a -6.7242 1.91
93a -13.5002 104a -6.1654 2.93
93a -13.5002 105a -5.8949 1.17
94a -13.2708 104a -6.1654 1.49
94a -13.2708 106a -5.6635 1.4
95a -13.0577 104a -6.1654 1.42

46 singlet∆E (eV): 6.31Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.5002 103a -6.7242 1.11
94a -13.2708 104a -6.1654 21.27
94a -13.2708 105a -5.8949 3.51
94a -13.2708 106a -5.6635 1.81
94a -13.2708 107a -5.6095 1.14
95a -13.0577 104a -6.1654 9.7
95a -13.0577 105a -5.8949 50.15
95a -13.0577 107a -5.6095 3.09

47 singlet∆E (eV): 6.38Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 103a -6.7242 2.17
93a -13.5002 104a -6.1654 1.87
94a -13.2708 104a -6.1654 28.83
94a -13.2708 105a -5.8949 6.91
94a -13.2708 107a -5.6095 1.17
95a -13.0577 104a -6.1654 12.86
95a -13.0577 105a -5.8949 10.58
95a -13.0577 106a -5.6635 18.08
95a -13.0577 107a -5.6095 3.08
95a -13.0577 109a -5.2628 1.19

48 singlet∆E (eV): 6.40Osc. strength : 5.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 100a -7.9312 9.54
91a -14.8199 99a -8.2720 2.9
91a -14.8199 100a -7.9312 1.92
91a -14.8199 101a -7.7002 38.03
92a -13.8214 103a -6.7242 1.22
96a -12.9856 105a -5.8949 2.31
97a -12.8481 105a -5.8949 4.06
97a -12.8481 107a -5.6095 28.36

49 singlet∆E (eV): 6.42Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 100a -7.9312 16.68
91a -14.8199 101a -7.7002 6.52
94a -13.2708 104a -6.1654 2.37
95a -13.0577 105a -5.8949 1.91
96a -12.9856 104a -6.1654 1.84
96a -12.9856 105a -5.8949 8.44
96a -12.9856 106a -5.6635 3.18
97a -12.8481 104a -6.1654 1.85
97a -12.8481 105a -5.8949 15.33
97a -12.8481 107a -5.6095 28.63

50 singlet∆E (eV): 6.44Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 100a -7.9312 9.14
91a -14.8199 101a -7.7002 28.32
95a -13.0577 107a -5.6095 2.35
96a -12.9856 104a -6.1654 7.17
96a -12.9856 105a -5.8949 24.65
96a -12.9856 106a -5.6635 9.46
96a -12.9856 109a -5.2628 2.1
97a -12.8481 105a -5.8949 3.63
97a -12.8481 107a -5.6095 3.55

51 singlet∆E (eV): 6.46Osc. strength : 5.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 100a -7.9312 44.98
91a -14.8199 101a -7.7002 5
92a -13.8214 103a -6.7242 1.38
93a -13.5002 104a -6.1654 1.69
95a -13.0577 107a -5.6095 1.06
96a -12.9856 104a -6.1654 9.98
96a -12.9856 105a -5.8949 14.27
96a -12.9856 106a -5.6635 7.33
96a -12.9856 109a -5.2628 1.02

52 singlet∆E (eV): 6.52Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 100a -7.9312 3.28
91a -14.8199 101a -7.7002 2.68
92a -13.8214 102a -7.0945 2.75
92a -13.8214 103a -6.7242 2.34
93a -13.5002 103a -6.7242 3.8
93a -13.5002 104a -6.1654 38.77
93a -13.5002 106a -5.6635 3.42
94a -13.2708 104a -6.1654 9.36
94a -13.2708 105a -5.8949 3.92
94a -13.2708 108a -5.3486 1.05

53 singlet∆E (eV): 6.55Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 101a -7.7002 2.6
93a -13.5002 104a -6.1654 28.9
94a -13.2708 105a -5.8949 2.31
94a -13.2708 107a -5.6095 3.5
95a -13.0577 105a -5.8949 13.08
95a -13.0577 106a -5.6635 2.77
95a -13.0577 107a -5.6095 34.07
95a -13.0577 108a -5.3486 1.17
97a -12.8481 105a -5.8949 1.21

54 singlet∆E (eV): 6.62Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.5002 104a -6.1654 7.35
93a -13.5002 105a -5.8949 3.23
93a -13.5002 106a -5.6635 2.79
94a -13.2708 104a -6.1654 6.03
94a -13.2708 105a -5.8949 19.69
94a -13.2708 106a -5.6635 2.83
94a -13.2708 107a -5.6095 1.73
95a -13.0577 105a -5.8949 1.27
95a -13.0577 106a -5.6635 14.82
95a -13.0577 107a -5.6095 18.98

55 singlet∆E (eV): 6.64Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.0577 106a -5.6635 1.2
95a -13.0577 107a -5.6095 4.43
97a -12.8481 104a -6.1654 1.17
97a -12.8481 105a -5.8949 7.66
97a -12.8481 106a -5.6635 69.26
97a -12.8481 107a -5.6095 8.2

56 singlet∆E (eV): 6.70Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 98a -8.5609 8.73
90a -15.1339 101a -7.7002 1.69
93a -13.5002 105a -5.8949 10.63
93a -13.5002 107a -5.6095 1.19
94a -13.2708 104a -6.1654 2.33
94a -13.2708 105a -5.8949 27.94
94a -13.2708 106a -5.6635 3.2
94a -13.2708 107a -5.6095 5.06
95a -13.0577 106a -5.6635 25.94

57 singlet∆E (eV): 6.72Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 98a -8.5609 15.99
90a -15.1339 100a -7.9312 1.02
90a -15.1339 101a -7.7002 46.52
96a -12.9856 105a -5.8949 7.33
96a -12.9856 106a -5.6635 18.42
96a -12.9856 107a -5.6095 1.35
96a -12.9856 108a -5.3486 1.2
96a -12.9856 109a -5.2628 1.49

58 singlet∆E (eV): 6.73Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 98a -8.5609 1.86
90a -15.1339 101a -7.7002 29.79
96a -12.9856 105a -5.8949 14.07
96a -12.9856 106a -5.6635 38.86
96a -12.9856 107a -5.6095 2.66
96a -12.9856 108a -5.3486 2.85
96a -12.9856 109a -5.2628 3.58

59 singlet∆E (eV): 6.73Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 98a -8.5609 66.66
89a -16.0136 99a -8.2720 1.01
90a -15.1339 101a -7.7002 13.32
93a -13.5002 105a -5.8949 1.44
94a -13.2708 105a -5.8949 5.73
94a -13.2708 107a -5.6095 1.39
95a -13.0577 106a -5.6635 1.92

60 singlet∆E (eV): 6.79Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.06
91a -14.8199 102a -7.0945 38.94
91a -14.8199 103a -6.7242 1.14
92a -13.8214 104a -6.1654 13.45
93a -13.5002 105a -5.8949 7.09
94a -13.2708 106a -5.6635 11.84
94a -13.2708 107a -5.6095 2.95
95a -13.0577 105a -5.8949 1.33
95a -13.0577 106a -5.6635 6.22
95a -13.0577 108a -5.3486 1.19

61 singlet∆E (eV): 6.80Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.23
88a -16.1847 98a -8.5609 3.27
91a -14.8199 102a -7.0945 27.91
91a -14.8199 103a -6.7242 1.32
93a -13.5002 105a -5.8949 3.42
94a -13.2708 107a -5.6095 3.13
94a -13.2708 108a -5.3486 1.39
94a -13.2708 109a -5.2628 1.62
95a -13.0577 106a -5.6635 3.5
95a -13.0577 108a -5.3486 9.76

62 singlet∆E (eV): 6.81Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 98a -8.5609 1.5
91a -14.8199 102a -7.0945 7.17
92a -13.8214 104a -6.1654 2.19
93a -13.5002 105a -5.8949 4.1
94a -13.2708 106a -5.6635 4.38
94a -13.2708 107a -5.6095 1.66
95a -13.0577 106a -5.6635 2.91
95a -13.0577 108a -5.3486 4.06
96a -12.9856 107a -5.6095 40.54
96a -12.9856 108a -5.3486 13.55

63 singlet∆E (eV): 6.82Osc. strength : 5.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 102a -7.0945 5.01
93a -13.5002 104a -6.1654 1.21
93a -13.5002 108a -5.3486 1.02
93a -13.5002 110a -5.0113 2.81
94a -13.2708 106a -5.6635 15.5
94a -13.2708 107a -5.6095 1.75
94a -13.2708 108a -5.3486 2.77
94a -13.2708 110a -5.0113 1.21
95a -13.0577 106a -5.6635 2.04
95a -13.0577 107a -5.6095 2.56

64 singlet∆E (eV): 6.83Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 102a -7.0945 1.23
93a -13.5002 110a -5.0113 1.37
94a -13.2708 106a -5.6635 8.1
94a -13.2708 107a -5.6095 3.82
94a -13.2708 108a -5.3486 1.79
95a -13.0577 107a -5.6095 1.34
95a -13.0577 108a -5.3486 10.21
97a -12.8481 106a -5.6635 1.66
97a -12.8481 108a -5.3486 43.95
97a -12.8481 109a -5.2628 9.79

65 singlet∆E (eV): 6.85Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 102a -7.0945 1.28
92a -13.8214 104a -6.1654 49.85
92a -13.8214 105a -5.8949 1.3
93a -13.5002 105a -5.8949 1.23
93a -13.5002 107a -5.6095 3.36
94a -13.2708 105a -5.8949 3.59
94a -13.2708 106a -5.6635 1.81
94a -13.2708 107a -5.6095 13.28
95a -13.0577 106a -5.6635 6.18
95a -13.0577 108a -5.3486 1.24

66 singlet∆E (eV): 6.87Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 104a -6.1654 3.72
94a -13.2708 107a -5.6095 1.2
96a -12.9856 105a -5.8949 12.09
96a -12.9856 106a -5.6635 3.96
96a -12.9856 107a -5.6095 17.43
96a -12.9856 108a -5.3486 16.86
96a -12.9856 109a -5.2628 32.66
96a -12.9856 111a -4.8916 2.83
96a -12.9856 112a -4.8493 1.13

67 singlet∆E (eV): 6.88Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 98a -8.5609 87.37
89a -16.0136 98a -8.5609 2.19
91a -14.8199 102a -7.0945 3.71

68 singlet∆E (eV): 6.88Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 102a -7.0945 1.88
92a -13.8214 104a -6.1654 12.77
93a -13.5002 105a -5.8949 1.6
93a -13.5002 107a -5.6095 2.93
93a -13.5002 108a -5.3486 2.38
93a -13.5002 110a -5.0113 2.22
94a -13.2708 106a -5.6635 6.33
94a -13.2708 107a -5.6095 24.5
94a -13.2708 110a -5.0113 1.51
95a -13.0577 105a -5.8949 1.43

69 singlet∆E (eV): 6.95Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 2.44
89a -16.0136 99a -8.2720 2.93
92a -13.8214 104a -6.1654 1.06
93a -13.5002 105a -5.8949 1.29
93a -13.5002 106a -5.6635 2.12
93a -13.5002 108a -5.3486 13.16
93a -13.5002 110a -5.0113 11.19
93a -13.5002 111a -4.8916 1.06
94a -13.2708 106a -5.6635 4.05
94a -13.2708 107a -5.6095 1.25

70 singlet∆E (eV): 6.96Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.62
93a -13.5002 105a -5.8949 19.47
93a -13.5002 106a -5.6635 7.99
93a -13.5002 107a -5.6095 1.21
93a -13.5002 109a -5.2628 3.13
94a -13.2708 106a -5.6635 7.54
94a -13.2708 107a -5.6095 13.59
94a -13.2708 108a -5.3486 10.52
94a -13.2708 111a -4.8916 1.29
95a -13.0577 107a -5.6095 1.64

71 singlet∆E (eV): 6.99Osc. strength : 9.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 38.96
87a -16.3044 100a -7.9312 1.86
89a -16.0136 99a -8.2720 1.59
92a -13.8214 104a -6.1654 2.22
93a -13.5002 105a -5.8949 3.09
93a -13.5002 107a -5.6095 7.85
93a -13.5002 108a -5.3486 2.16
94a -13.2708 105a -5.8949 3.28
94a -13.2708 106a -5.6635 1.65
94a -13.2708 108a -5.3486 12.07

72 singlet∆E (eV): 7.01Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 99a -8.2720 3.04
93a -13.5002 105a -5.8949 1.12
95a -13.0577 108a -5.3486 1.07
95a -13.0577 110a -5.0113 1.12
96a -12.9856 105a -5.8949 1.18
96a -12.9856 106a -5.6635 2.2
96a -12.9856 107a -5.6095 7.08
96a -12.9856 108a -5.3486 32
96a -12.9856 109a -5.2628 26.17
96a -12.9856 111a -4.8916 1.05

73 singlet∆E (eV): 7.02Osc. strength : 9.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 99a -8.2720 11.75
97a -12.8481 105a -5.8949 1.92
97a -12.8481 108a -5.3486 4.75
97a -12.8481 109a -5.2628 31.11
97a -12.8481 110a -5.0113 23.86
97a -12.8481 111a -4.8916 3.58
97a -12.8481 112a -4.8493 3.5
97a -12.8481 115a -4.6237 5.8
97a -12.8481 116a -4.4416 1.06

74 singlet∆E (eV): 7.03Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 12.25
89a -16.0136 99a -8.2720 3.13
92a -13.8214 105a -5.8949 3.43
93a -13.5002 104a -6.1654 1
93a -13.5002 105a -5.8949 13.66
94a -13.2708 105a -5.8949 4.28
94a -13.2708 106a -5.6635 4.33
94a -13.2708 109a -5.2628 9.29
94a -13.2708 113a -4.8272 1.22
95a -13.0577 108a -5.3486 2.08

75 singlet∆E (eV): 7.05Osc. strength : 7.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.08
89a -16.0136 99a -8.2720 51.02
91a -14.8199 102a -7.0945 1.27
91a -14.8199 103a -6.7242 2.93
92a -13.8214 105a -5.8949 3.25
93a -13.5002 105a -5.8949 1.52
93a -13.5002 108a -5.3486 1.4
94a -13.2708 109a -5.2628 2.79
94a -13.2708 110a -5.0113 2.27
95a -13.0577 112a -4.8493 1.49

76 singlet∆E (eV): 7.07Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 99a -8.2720 2.55
88a -16.1847 102a -7.0945 1.18
89a -16.0136 99a -8.2720 2.08
89a -16.0136 102a -7.0945 1.26
90a -15.1339 102a -7.0945 15.95
91a -14.8199 102a -7.0945 1.14
91a -14.8199 103a -6.7242 62.28
92a -13.8214 105a -5.8949 2.01

77 singlet∆E (eV): 7.11Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 102a -7.0945 7.24
92a -13.8214 105a -5.8949 12.61
92a -13.8214 106a -5.6635 1.21
92a -13.8214 107a -5.6095 1.63
92a -13.8214 108a -5.3486 11.57
92a -13.8214 110a -5.0113 18.36
92a -13.8214 111a -4.8916 3.28
92a -13.8214 112a -4.8493 1.72
93a -13.5002 105a -5.8949 1.72
93a -13.5002 107a -5.6095 2.53

78 singlet∆E (eV): 7.12Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.2
88a -16.1847 99a -8.2720 1.76
89a -16.0136 99a -8.2720 1.06
89a -16.0136 100a -7.9312 1.25
89a -16.0136 101a -7.7002 1.42
90a -15.1339 102a -7.0945 16.17
91a -14.8199 103a -6.7242 5.68
92a -13.8214 105a -5.8949 8.05
92a -13.8214 108a -5.3486 1.72
92a -13.8214 110a -5.0113 3.62

79 singlet∆E (eV): 7.12Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 99a -8.2720 3.13
89a -16.0136 99a -8.2720 2.62
90a -15.1339 102a -7.0945 29.63
91a -14.8199 103a -6.7242 3.34
93a -13.5002 107a -5.6095 3.62
97a -12.8481 108a -5.3486 2.97
97a -12.8481 109a -5.2628 11.69
97a -12.8481 110a -5.0113 14.56
97a -12.8481 111a -4.8916 6.91
97a -12.8481 112a -4.8493 2.18

80 singlet∆E (eV): 7.15Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.89
87a -16.3044 99a -8.2720 1.49
88a -16.1847 99a -8.2720 26.48
88a -16.1847 101a -7.7002 1.49
89a -16.0136 99a -8.2720 1.22
89a -16.0136 100a -7.9312 2.02
89a -16.0136 101a -7.7002 2.42
92a -13.8214 105a -5.8949 1.12
92a -13.8214 108a -5.3486 1.09
92a -13.8214 110a -5.0113 1.71

81 singlet∆E (eV): 7.16Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 4.1
88a -16.1847 99a -8.2720 14.52
88a -16.1847 101a -7.7002 1.01
89a -16.0136 99a -8.2720 2.08
89a -16.0136 100a -7.9312 1.24
89a -16.0136 101a -7.7002 1.81
90a -15.1339 102a -7.0945 20.51
91a -14.8199 102a -7.0945 1.72
91a -14.8199 103a -6.7242 9.35
92a -13.8214 105a -5.8949 5.95

82 singlet∆E (eV): 7.19Osc. strength : 9.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.01
87a -16.3044 99a -8.2720 1.17
88a -16.1847 99a -8.2720 8.42
91a -14.8199 103a -6.7242 1.39
92a -13.8214 102a -7.0945 1.73
92a -13.8214 104a -6.1654 1.5
92a -13.8214 105a -5.8949 25.31
92a -13.8214 106a -5.6635 1.48
92a -13.8214 108a -5.3486 6.63
92a -13.8214 110a -5.0113 7.48

83 singlet∆E (eV): 7.19Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 105a -5.8949 2.88
97a -12.8481 107a -5.6095 4.68
97a -12.8481 108a -5.3486 4.69
97a -12.8481 109a -5.2628 4.03
97a -12.8481 110a -5.0113 5.6
97a -12.8481 111a -4.8916 4.94
97a -12.8481 112a -4.8493 41.92
97a -12.8481 113a -4.8272 1.88
97a -12.8481 114a -4.7092 15.9
97a -12.8481 115a -4.6237 2.12

84 singlet∆E (eV): 7.22Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 2.4
87a -16.3044 99a -8.2720 5.63
93a -13.5002 106a -5.6635 29.39
93a -13.5002 107a -5.6095 1.83
93a -13.5002 110a -5.0113 6.43
94a -13.2708 108a -5.3486 14.81
94a -13.2708 109a -5.2628 5.82
94a -13.2708 110a -5.0113 2.64
95a -13.0577 108a -5.3486 1.66
95a -13.0577 109a -5.2628 3.42

85 singlet∆E (eV): 7.25Osc. strength : 5.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.37
87a -16.3044 99a -8.2720 36.67
88a -16.1847 99a -8.2720 10.74
92a -13.8214 105a -5.8949 6.13
93a -13.5002 106a -5.6635 3.34
93a -13.5002 108a -5.3486 7.4
94a -13.2708 108a -5.3486 7.29
94a -13.2708 109a -5.2628 1.57
95a -13.0577 109a -5.2628 3.84
95a -13.0577 110a -5.0113 4.65

86 singlet∆E (eV): 7.27Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 99a -8.2720 21.39
87a -16.3044 100a -7.9312 1.1
88a -16.1847 99a -8.2720 1.56
89a -16.0136 99a -8.2720 1.49
92a -13.8214 108a -5.3486 1.07
92a -13.8214 110a -5.0113 1.73
93a -13.5002 109a -5.2628 4.17
94a -13.2708 108a -5.3486 10.14
94a -13.2708 109a -5.2628 20.71
95a -13.0577 108a -5.3486 3.97

87 singlet∆E (eV): 7.27Osc. strength : 4.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 99a -8.2720 6.19
92a -13.8214 102a -7.0945 1.55
92a -13.8214 103a -6.7242 1.79
92a -13.8214 104a -6.1654 1.14
92a -13.8214 105a -5.8949 4.04
92a -13.8214 107a -5.6095 3.77
93a -13.5002 106a -5.6635 14.82
93a -13.5002 108a -5.3486 4.84
93a -13.5002 109a -5.2628 3.11
94a -13.2708 105a -5.8949 1.25

88 singlet∆E (eV): 7.31Osc. strength : 8.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 2.85
87a -16.3044 99a -8.2720 16.68
87a -16.3044 100a -7.9312 1.11
92a -13.8214 105a -5.8949 1.25
92a -13.8214 106a -5.6635 1.18
94a -13.2708 107a -5.6095 1.26
94a -13.2708 108a -5.3486 6.85
94a -13.2708 109a -5.2628 12.94
94a -13.2708 110a -5.0113 5.2
94a -13.2708 111a -4.8916 2.23

89 singlet∆E (eV): 7.33Osc. strength : 5.05E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 1.73
96a -12.9856 107a -5.6095 1.77
96a -12.9856 108a -5.3486 10.69
96a -12.9856 109a -5.2628 3.32
96a -12.9856 110a -5.0113 8.04
96a -12.9856 111a -4.8916 10.92
96a -12.9856 113a -4.8272 43.38
96a -12.9856 114a -4.7092 2.7
96a -12.9856 115a -4.6237 7.19

90 singlet∆E (eV): 7.35Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 3.34
88a -16.1847 99a -8.2720 3.32
88a -16.1847 100a -7.9312 1.37
88a -16.1847 101a -7.7002 1.24
89a -16.0136 100a -7.9312 15.16
89a -16.0136 101a -7.7002 3.06
91a -14.8199 99a -8.2720 1
92a -13.8214 106a -5.6635 2.22
92a -13.8214 107a -5.6095 2.07
93a -13.5002 108a -5.3486 3.74

91 singlet∆E (eV): 7.36Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.58
87a -16.3044 99a -8.2720 1.64
87a -16.3044 100a -7.9312 4.79
88a -16.1847 99a -8.2720 5.25
89a -16.0136 100a -7.9312 7.58
89a -16.0136 101a -7.7002 1.1
92a -13.8214 105a -5.8949 1.74
92a -13.8214 106a -5.6635 4.08
92a -13.8214 107a -5.6095 3.32
93a -13.5002 106a -5.6635 1.68

92 singlet∆E (eV): 7.37Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 4.58
88a -16.1847 99a -8.2720 4.38
89a -16.0136 100a -7.9312 13.05
89a -16.0136 101a -7.7002 1.89
97a -12.8481 108a -5.3486 1.31
97a -12.8481 110a -5.0113 3.26
97a -12.8481 111a -4.8916 39.96
97a -12.8481 112a -4.8493 3.22
97a -12.8481 114a -4.7092 1.01
97a -12.8481 115a -4.6237 11.35

93 singlet∆E (eV): 7.38Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 100a -7.9312 1.34
92a -13.8214 105a -5.8949 1.28
92a -13.8214 106a -5.6635 4.66
92a -13.8214 107a -5.6095 30.79
93a -13.5002 106a -5.6635 1.28
93a -13.5002 108a -5.3486 17.8
93a -13.5002 109a -5.2628 6.62
93a -13.5002 110a -5.0113 5.33
94a -13.2708 109a -5.2628 1.71
94a -13.2708 110a -5.0113 2.86

94 singlet∆E (eV): 7.43Osc. strength : 5.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 100a -7.9312 1.52
90a -15.1339 103a -6.7242 1.48
92a -13.8214 106a -5.6635 35.84
92a -13.8214 107a -5.6095 7.7
92a -13.8214 108a -5.3486 1.2
93a -13.5002 105a -5.8949 2.46
93a -13.5002 106a -5.6635 1.54
93a -13.5002 108a -5.3486 1.92
93a -13.5002 109a -5.2628 5.64
94a -13.2708 109a -5.2628 1.4

95 singlet∆E (eV): 7.44Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 3.49
89a -16.0136 100a -7.9312 3.44
90a -15.1339 103a -6.7242 10.21
92a -13.8214 106a -5.6635 5.99
93a -13.5002 108a -5.3486 1.17
94a -13.2708 112a -4.8493 1.32
95a -13.0577 112a -4.8493 2.51
95a -13.0577 113a -4.8272 1.51
95a -13.0577 114a -4.7092 1.43
96a -12.9856 109a -5.2628 4.33

96 singlet∆E (eV): 7.45Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 103a -6.7242 28.73
92a -13.8214 105a -5.8949 1.88
92a -13.8214 107a -5.6095 16.63
93a -13.5002 108a -5.3486 4.76
93a -13.5002 109a -5.2628 1.04
95a -13.0577 112a -4.8493 8.35
95a -13.0577 113a -4.8272 1.44
96a -12.9856 109a -5.2628 1.41
96a -12.9856 110a -5.0113 4.02
96a -12.9856 111a -4.8916 9.88

97 singlet∆E (eV): 7.45Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 102a -7.0945 1.32
90a -15.1339 103a -6.7242 38.59
92a -13.8214 105a -5.8949 1.32
92a -13.8214 106a -5.6635 2.84
92a -13.8214 107a -5.6095 14.8
94a -13.2708 109a -5.2628 2.16
94a -13.2708 114a -4.7092 1.2
95a -13.0577 110a -5.0113 1.15
95a -13.0577 111a -4.8916 2.64
95a -13.0577 112a -4.8493 13.99

98 singlet∆E (eV): 7.47Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 103a -6.7242 1.03
97a -12.8481 107a -5.6095 1.09
97a -12.8481 110a -5.0113 4.03
97a -12.8481 112a -4.8493 1.86
97a -12.8481 113a -4.8272 72.67
97a -12.8481 114a -4.7092 2.73
97a -12.8481 115a -4.6237 8.97
97a -12.8481 117a -4.2781 1.55

99 singlet∆E (eV): 7.48Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 10.66
88a -16.1847 99a -8.2720 1.11
89a -16.0136 100a -7.9312 2.15
90a -15.1339 103a -6.7242 3.71
92a -13.8214 105a -5.8949 1.49
92a -13.8214 106a -5.6635 1.05
93a -13.5002 106a -5.6635 1.16
93a -13.5002 109a -5.2628 2.96
94a -13.2708 112a -4.8493 6.15
94a -13.2708 115a -4.6237 1.16

100 singlet∆E (eV): 7.48Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 103a -6.7242 2.08
92a -13.8214 105a -5.8949 1.16
92a -13.8214 106a -5.6635 2.44
93a -13.5002 109a -5.2628 1.3
94a -13.2708 112a -4.8493 4.81
95a -13.0577 111a -4.8916 3.85
95a -13.0577 114a -4.7092 6.28
95a -13.0577 115a -4.6237 2.54
96a -12.9856 106a -5.6635 1
96a -12.9856 108a -5.3486 2.63

101 singlet∆E (eV): 7.49Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 2.13
92a -13.8214 106a -5.6635 4.49
93a -13.5002 109a -5.2628 1.17
94a -13.2708 112a -4.8493 2.05
95a -13.0577 111a -4.8916 1.24
95a -13.0577 114a -4.7092 1.59
96a -12.9856 110a -5.0113 1.86
96a -12.9856 111a -4.8916 1.74
97a -12.8481 109a -5.2628 3.63
97a -12.8481 112a -4.8493 17.52

102 singlet∆E (eV): 7.50Osc. strength : 7.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.88
87a -16.3044 100a -7.9312 6.25
88a -16.1847 101a -7.7002 1.34
89a -16.0136 100a -7.9312 13.62
89a -16.0136 101a -7.7002 1.42
92a -13.8214 106a -5.6635 9.88
92a -13.8214 107a -5.6095 1.12
92a -13.8214 110a -5.0113 1.27
93a -13.5002 108a -5.3486 2.62
94a -13.2708 109a -5.2628 1.26

103 singlet∆E (eV): 7.51Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.28
87a -16.3044 100a -7.9312 5.31
89a -16.0136 100a -7.9312 3.68
96a -12.9856 107a -5.6095 1.49
96a -12.9856 110a -5.0113 12.19
96a -12.9856 111a -4.8916 19.45
96a -12.9856 112a -4.8493 22.59
96a -12.9856 113a -4.8272 10.16
96a -12.9856 114a -4.7092 8.62
96a -12.9856 116a -4.4416 4.41

104 singlet∆E (eV): 7.52Osc. strength : 7.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 98a -8.5609 1.04
87a -16.3044 100a -7.9312 10.6
88a -16.1847 99a -8.2720 1.8
89a -16.0136 100a -7.9312 3.11
92a -13.8214 106a -5.6635 3.36
92a -13.8214 108a -5.3486 3.11
92a -13.8214 110a -5.0113 1.27
93a -13.5002 108a -5.3486 1.06
94a -13.2708 107a -5.6095 1.05
94a -13.2708 111a -4.8916 1.89

105 singlet∆E (eV): 7.54Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 1.23
88a -16.1847 99a -8.2720 2.13
88a -16.1847 101a -7.7002 1.28
89a -16.0136 100a -7.9312 6.43
89a -16.0136 101a -7.7002 5.79
92a -13.8214 106a -5.6635 1.98
92a -13.8214 108a -5.3486 1.77
94a -13.2708 109a -5.2628 3.78
94a -13.2708 110a -5.0113 6.56
94a -13.2708 112a -4.8493 1.35

106 singlet∆E (eV): 7.56Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 100a -7.9312 1.55
89a -16.0136 101a -7.7002 2.27
97a -12.8481 110a -5.0113 22.21
97a -12.8481 111a -4.8916 3.01
97a -12.8481 112a -4.8493 5.83
97a -12.8481 113a -4.8272 12.25
97a -12.8481 114a -4.7092 7.71
97a -12.8481 115a -4.6237 34.05

107 singlet∆E (eV): 7.58Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 5.63
88a -16.1847 99a -8.2720 1.87
88a -16.1847 100a -7.9312 6.02
88a -16.1847 101a -7.7002 2.65
89a -16.0136 100a -7.9312 9.45
89a -16.0136 101a -7.7002 22.17
91a -14.8199 99a -8.2720 1.29
93a -13.5002 108a -5.3486 3.42
93a -13.5002 111a -4.8916 1.36
93a -13.5002 112a -4.8493 1.25

108 singlet∆E (eV): 7.60Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 100a -7.9312 30.96
88a -16.1847 102a -7.0945 4.24
89a -16.0136 100a -7.9312 1.4
89a -16.0136 102a -7.0945 3.49
93a -13.5002 107a -5.6095 1.04
93a -13.5002 109a -5.2628 1.03
93a -13.5002 110a -5.0113 1.37
93a -13.5002 112a -4.8493 3.77
94a -13.2708 109a -5.2628 1.19
94a -13.2708 110a -5.0113 3.83

109 singlet∆E (eV): 7.62Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 100a -7.9312 15.36
88a -16.1847 102a -7.0945 3.77
89a -16.0136 101a -7.7002 7.43
89a -16.0136 102a -7.0945 3.57
93a -13.5002 109a -5.2628 8.4
93a -13.5002 112a -4.8493 1.48
94a -13.2708 110a -5.0113 3.44
94a -13.2708 112a -4.8493 7.11
94a -13.2708 114a -4.7092 2.48
95a -13.0577 112a -4.8493 2.98

110 singlet∆E (eV): 7.63Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 1.2
88a -16.1847 100a -7.9312 4.3
88a -16.1847 102a -7.0945 1.66
89a -16.0136 101a -7.7002 4.21
89a -16.0136 102a -7.0945 1.62
94a -13.2708 110a -5.0113 1.52
94a -13.2708 112a -4.8493 3.85
95a -13.0577 113a -4.8272 4.64
95a -13.0577 114a -4.7092 1.76
96a -12.9856 110a -5.0113 2.54

111 singlet∆E (eV): 7.63Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 100a -7.9312 6.96
92a -13.8214 106a -5.6635 1.09
92a -13.8214 107a -5.6095 1.14
92a -13.8214 108a -5.3486 6.24
93a -13.5002 108a -5.3486 1.1
93a -13.5002 109a -5.2628 13.22
93a -13.5002 110a -5.0113 4.99
93a -13.5002 112a -4.8493 1.99
93a -13.5002 113a -4.8272 1.06
93a -13.5002 114a -4.7092 2.46

112 singlet∆E (eV): 7.64Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 100a -7.9312 2.39
89a -16.0136 101a -7.7002 1.95
92a -13.8214 108a -5.3486 2.49
93a -13.5002 110a -5.0113 9.1
93a -13.5002 111a -4.8916 4.05
94a -13.2708 108a -5.3486 1.22
94a -13.2708 110a -5.0113 6.2
94a -13.2708 111a -4.8916 21.52
94a -13.2708 112a -4.8493 2.98
94a -13.2708 114a -4.7092 1.08

113 singlet∆E (eV): 7.66Osc. strength : 5.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1977 98a -8.5609 1.15
88a -16.1847 100a -7.9312 1.53
88a -16.1847 102a -7.0945 4.99
89a -16.0136 101a -7.7002 4.3
89a -16.0136 102a -7.0945 5.8
92a -13.8214 107a -5.6095 1.22
92a -13.8214 109a -5.2628 1.91
93a -13.5002 108a -5.3486 2.17
93a -13.5002 113a -4.8272 1.06
94a -13.2708 110a -5.0113 7.74

114 singlet∆E (eV): 7.68Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 1.03
88a -16.1847 100a -7.9312 13.15
88a -16.1847 101a -7.7002 3.75
88a -16.1847 102a -7.0945 15
88a -16.1847 103a -6.7242 1.84
89a -16.0136 102a -7.0945 17.24
89a -16.0136 103a -6.7242 1.22
91a -14.8199 105a -5.8949 1.11
92a -13.8214 108a -5.3486 1.82
93a -13.5002 109a -5.2628 3.55

115 singlet∆E (eV): 7.70Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1977 98a -8.5609 4.27
88a -16.1847 100a -7.9312 7.09
88a -16.1847 101a -7.7002 2.5
88a -16.1847 102a -7.0945 2.25
89a -16.0136 101a -7.7002 1
89a -16.0136 102a -7.0945 3.45
92a -13.8214 108a -5.3486 5.06
92a -13.8214 109a -5.2628 2.02
93a -13.5002 108a -5.3486 2.74
93a -13.5002 109a -5.2628 3.69

116 singlet∆E (eV): 7.72Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.4934 98a -8.5609 10.04
84a -17.3931 98a -8.5609 2.47
85a -17.2895 98a -8.5609 35.18
85a -17.2895 99a -8.2720 1.68
86a -17.1977 98a -8.5609 33.91
94a -13.2708 113a -4.8272 1.88
94a -13.2708 114a -4.7092 2.3

117 singlet∆E (eV): 7.75Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1977 98a -8.5609 2.16
86a -17.1977 99a -8.2720 1.06
92a -13.8214 108a -5.3486 13.57
92a -13.8214 109a -5.2628 3.75
92a -13.8214 110a -5.0113 6.67
92a -13.8214 112a -4.8493 1.27
93a -13.5002 109a -5.2628 1.68
93a -13.5002 110a -5.0113 10.35
93a -13.5002 111a -4.8916 1.48
93a -13.5002 112a -4.8493 3.54

118 singlet∆E (eV): 7.75Osc. strength : 5.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2895 98a -8.5609 2.49
86a -17.1977 98a -8.5609 1.79
92a -13.8214 106a -5.6635 1.46
92a -13.8214 109a -5.2628 7.15
93a -13.5002 112a -4.8493 8.94
93a -13.5002 113a -4.8272 3.01
94a -13.2708 113a -4.8272 42.57
94a -13.2708 114a -4.7092 6.02
94a -13.2708 116a -4.4416 2.21
95a -13.0577 113a -4.8272 1.86

119 singlet∆E (eV): 7.76Osc. strength : 1.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.4934 98a -8.5609 1.66
84a -17.3931 98a -8.5609 1.01
85a -17.2895 98a -8.5609 2.47
86a -17.1977 98a -8.5609 1.89
86a -17.1977 99a -8.2720 1.34
92a -13.8214 108a -5.3486 2.68
92a -13.8214 110a -5.0113 2.92
93a -13.5002 111a -4.8916 2.25
93a -13.5002 114a -4.7092 1.03
94a -13.2708 114a -4.7092 1.61

120 singlet∆E (eV): 7.77Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.8214 108a -5.3486 11.23
92a -13.8214 110a -5.0113 11.87
92a -13.8214 116a -4.4416 1.15
93a -13.5002 110a -5.0113 3.01
93a -13.5002 111a -4.8916 2.3
93a -13.5002 112a -4.8493 3.36
93a -13.5002 113a -4.8272 3.1
93a -13.5002 114a -4.7092 3.18
94a -13.2708 110a -5.0113 4.73
94a -13.2708 112a -4.8493 6.52

121 singlet∆E (eV): 7.78Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.4934 98a -8.5609 8.59
84a -17.3931 98a -8.5609 7.06
84a -17.3931 99a -8.2720 1.38
85a -17.2895 98a -8.5609 13.52
85a -17.2895 99a -8.2720 2.17
86a -17.1977 98a -8.5609 27.24
86a -17.1977 99a -8.2720 14.59
89a -16.0136 101a -7.7002 1.47
92a -13.8214 108a -5.3486 4.6
92a -13.8214 110a -5.0113 3.66

122 singlet∆E (eV): 7.81Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 101a -7.7002 7.53
89a -16.0136 101a -7.7002 1.06
90a -15.1339 104a -6.1654 8.81
91a -14.8199 104a -6.1654 23.83
91a -14.8199 105a -5.8949 6.37
92a -13.8214 109a -5.2628 31.77
92a -13.8214 112a -4.8493 1.16
94a -13.2708 114a -4.7092 3.79
95a -13.0577 115a -4.6237 1.97

123 singlet∆E (eV): 7.83Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 104a -6.1654 1.03
91a -14.8199 104a -6.1654 31.03
91a -14.8199 105a -5.8949 14.59
92a -13.8214 109a -5.2628 24.82
92a -13.8214 112a -4.8493 1.68
93a -13.5002 112a -4.8493 1.38
94a -13.2708 110a -5.0113 1.34
94a -13.2708 114a -4.7092 3.3
95a -13.0577 115a -4.6237 4.13
95a -13.0577 116a -4.4416 1.63

124 singlet∆E (eV): 7.84Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 101a -7.7002 1.63
93a -13.5002 111a -4.8916 30.65
93a -13.5002 112a -4.8493 15.12
93a -13.5002 113a -4.8272 16.64
93a -13.5002 115a -4.6237 2.03
94a -13.2708 111a -4.8916 1.3
94a -13.2708 112a -4.8493 3.35
94a -13.2708 115a -4.6237 2.79
96a -12.9856 115a -4.6237 1.08
97a -12.8481 117a -4.2781 7.97

125 singlet∆E (eV): 7.85Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 1.21
87a -16.3044 101a -7.7002 2.25
88a -16.1847 101a -7.7002 18.95
89a -16.0136 101a -7.7002 4.5
90a -15.1339 104a -6.1654 5.18
91a -14.8199 104a -6.1654 2.69
93a -13.5002 111a -4.8916 2.72
93a -13.5002 112a -4.8493 1.27
94a -13.2708 114a -4.7092 2.25
94a -13.2708 115a -4.6237 1.73

126 singlet∆E (eV): 7.85Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.2895 99a -8.2720 1.02
86a -17.1977 99a -8.2720 3.18
88a -16.1847 101a -7.7002 20.62
88a -16.1847 102a -7.0945 2.02
89a -16.0136 101a -7.7002 9.29
89a -16.0136 102a -7.0945 1.83
90a -15.1339 104a -6.1654 1.42
91a -14.8199 104a -6.1654 1.14
92a -13.8214 108a -5.3486 1.79
92a -13.8214 109a -5.2628 2.23

127 singlet∆E (eV): 7.86Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.4934 98a -8.5609 4.46
84a -17.3931 98a -8.5609 3.11
85a -17.2895 99a -8.2720 3.79
86a -17.1977 98a -8.5609 1.48
86a -17.1977 99a -8.2720 13.67
87a -16.3044 101a -7.7002 1.06
88a -16.1847 101a -7.7002 5.18
89a -16.0136 101a -7.7002 1.25
93a -13.5002 111a -4.8916 5.51
93a -13.5002 112a -4.8493 1.52

128 singlet∆E (eV): 7.87Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 1.17
83a -17.4934 98a -8.5609 6.09
84a -17.3931 98a -8.5609 10.53
85a -17.2895 99a -8.2720 4.82
86a -17.1977 98a -8.5609 6.14
86a -17.1977 99a -8.2720 16.84
88a -16.1847 101a -7.7002 4.56
89a -16.0136 101a -7.7002 1.23
90a -15.1339 104a -6.1654 3.67
91a -14.8199 105a -5.8949 1.54

129 singlet∆E (eV): 7.89Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -12.9856 111a -4.8916 3.51
96a -12.9856 114a -4.7092 14.69
96a -12.9856 115a -4.6237 34.2
96a -12.9856 116a -4.4416 34.91
96a -12.9856 118a -4.0516 1.72
96a -12.9856 120a -3.9641 1.4

130 singlet∆E (eV): 7.91Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3931 98a -8.5609 1.06
85a -17.2895 99a -8.2720 1.12
86a -17.1977 99a -8.2720 3.29
88a -16.1847 101a -7.7002 3.64
90a -15.1339 104a -6.1654 51.2
91a -14.8199 104a -6.1654 2.88
91a -14.8199 105a -5.8949 11.66
92a -13.8214 109a -5.2628 4.72
93a -13.5002 112a -4.8493 3.26

131 singlet∆E (eV): 7.92Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.4934 98a -8.5609 1.02
84a -17.3931 98a -8.5609 1.29
87a -16.3044 100a -7.9312 1.75
87a -16.3044 101a -7.7002 27.68
88a -16.1847 101a -7.7002 5.79
91a -14.8199 104a -6.1654 1.91
91a -14.8199 105a -5.8949 2.5
91a -14.8199 106a -5.6635 1
92a -13.8214 110a -5.0113 1.05
93a -13.5002 110a -5.0113 1.09

132 singlet∆E (eV): 7.93Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 101a -7.7002 8.98
97a -12.8481 115a -4.6237 2.34
97a -12.8481 116a -4.4416 66.63
97a -12.8481 117a -4.2781 5.14

133 singlet∆E (eV): 7.93Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 1.02
87a -16.3044 101a -7.7002 4.15
88a -16.1847 101a -7.7002 1.59
89a -16.0136 102a -7.0945 1.24
89a -16.0136 103a -6.7242 2.01
90a -15.1339 104a -6.1654 10.74
91a -14.8199 104a -6.1654 13.1
91a -14.8199 105a -5.8949 21.75
91a -14.8199 106a -5.6635 8.32
93a -13.5002 111a -4.8916 1.3

134 singlet∆E (eV): 7.94Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 100a -7.9312 1.92
87a -16.3044 101a -7.7002 31.88
91a -14.8199 104a -6.1654 4.22
91a -14.8199 105a -5.8949 13.19
91a -14.8199 106a -5.6635 4.85
92a -13.8214 110a -5.0113 1.08
93a -13.5002 110a -5.0113 1.69
93a -13.5002 111a -4.8916 1.82
94a -13.2708 111a -4.8916 1.94
94a -13.2708 114a -4.7092 3.16

135 singlet∆E (eV): 7.96Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 101a -7.7002 2.82
92a -13.8214 110a -5.0113 1.36
92a -13.8214 111a -4.8916 4.49
92a -13.8214 112a -4.8493 2.51
93a -13.5002 107a -5.6095 1.33
93a -13.5002 110a -5.0113 5.08
93a -13.5002 111a -4.8916 2.51
93a -13.5002 114a -4.7092 13.9
94a -13.2708 114a -4.7092 7.65
94a -13.2708 115a -4.6237 22.25

136 singlet∆E (eV): 7.96Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 101a -7.7002 4.04
91a -14.8199 105a -5.8949 1.59
92a -13.8214 109a -5.2628 1.18
92a -13.8214 110a -5.0113 1.13
93a -13.5002 111a -4.8916 1.03
93a -13.5002 112a -4.8493 13.08
93a -13.5002 113a -4.8272 22.09
93a -13.5002 114a -4.7092 11.17
93a -13.5002 115a -4.6237 2.77
94a -13.2708 112a -4.8493 5.93

137 singlet∆E (eV): 8.01Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 4.08
83a -17.4934 98a -8.5609 48.43
84a -17.3931 98a -8.5609 10.27
85a -17.2895 98a -8.5609 15.96
86a -17.1977 99a -8.2720 5.02
93a -13.5002 114a -4.7092 1.58
95a -13.0577 117a -4.2781 3.15

138 singlet∆E (eV): 8.03Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 1.01
83a -17.4934 98a -8.5609 4.45
84a -17.3931 98a -8.5609 2.77
91a -14.8199 107a -5.6095 2.34
92a -13.8214 111a -4.8916 2.49
93a -13.5002 112a -4.8493 2.14
93a -13.5002 114a -4.7092 3.42
93a -13.5002 115a -4.6237 1.09
94a -13.2708 114a -4.7092 2.66
94a -13.2708 116a -4.4416 2.53

139 singlet∆E (eV): 8.04Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.4934 98a -8.5609 1.31
91a -14.8199 107a -5.6095 1.57
92a -13.8214 111a -4.8916 9.48
92a -13.8214 112a -4.8493 5.89
92a -13.8214 113a -4.8272 5.08
92a -13.8214 114a -4.7092 1.05
93a -13.5002 110a -5.0113 1.18
93a -13.5002 112a -4.8493 8.53
93a -13.5002 114a -4.7092 8.06
93a -13.5002 115a -4.6237 2.4

140 singlet∆E (eV): 8.08Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3931 98a -8.5609 1.76
84a -17.3931 99a -8.2720 1.2
85a -17.2895 99a -8.2720 2.16
97a -12.8481 116a -4.4416 1.06
97a -12.8481 117a -4.2781 8.39
97a -12.8481 118a -4.0516 18.46
97a -12.8481 120a -3.9641 33.55
97a -12.8481 121a -3.8710 9.13
97a -12.8481 122a -3.6920 1.55
97a -12.8481 123a -3.5397 2.38

141 singlet∆E (eV): 8.09Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 99a -8.2720 1.09
82a -17.6373 99a -8.2720 1.89
84a -17.3931 98a -8.5609 10.35
84a -17.3931 99a -8.2720 15.51
85a -17.2895 98a -8.5609 3.9
85a -17.2895 99a -8.2720 18.14
86a -17.1977 98a -8.5609 1.71
86a -17.1977 99a -8.2720 20.63
92a -13.8214 112a -4.8493 2.34
92a -13.8214 113a -4.8272 1.2

142 singlet∆E (eV): 8.10Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 1.27
83a -17.4934 100a -7.9312 1.41
84a -17.3931 98a -8.5609 2.34
84a -17.3931 99a -8.2720 2.41
86a -17.1977 99a -8.2720 1.42
91a -14.8199 107a -5.6095 1.52
92a -13.8214 109a -5.2628 2.78
92a -13.8214 110a -5.0113 3.33
92a -13.8214 112a -4.8493 27.08
92a -13.8214 113a -4.8272 12.23

143 singlet∆E (eV): 8.12Osc. strength : 6.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.4934 100a -7.9312 3.3
85a -17.2895 100a -7.9312 1.61
92a -13.8214 112a -4.8493 5.02
92a -13.8214 113a -4.8272 1.82
93a -13.5002 114a -4.7092 1.08
96a -12.9856 115a -4.6237 1.55
96a -12.9856 117a -4.2781 62.19
96a -12.9856 119a -4.0340 5.33
96a -12.9856 121a -3.8710 3.67
96a -12.9856 122a -3.6920 1.54

144 singlet∆E (eV): 8.13Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3931 100a -7.9312 1.07
85a -17.2895 101a -7.7002 2.22
86a -17.1977 100a -7.9312 1.82
86a -17.1977 101a -7.7002 2.22
91a -14.8199 107a -5.6095 11.06
92a -13.8214 111a -4.8916 28.44
92a -13.8214 112a -4.8493 12.2
92a -13.8214 113a -4.8272 2.12
94a -13.2708 117a -4.2781 3.55
95a -13.0577 117a -4.2781 7.13

145 singlet∆E (eV): 8.14Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 3.54
84a -17.3931 101a -7.7002 2.78
85a -17.2895 100a -7.9312 3.54
85a -17.2895 101a -7.7002 3.17
86a -17.1977 100a -7.9312 1.71
86a -17.1977 101a -7.7002 5.84
87a -16.3044 101a -7.7002 1.47
88a -16.1847 102a -7.0945 4.29
89a -16.0136 102a -7.0945 3.87
89a -16.0136 103a -6.7242 1.77

146 singlet∆E (eV): 8.15Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 8.67
83a -17.4934 100a -7.9312 2.25
84a -17.3931 98a -8.5609 1.56
85a -17.2895 100a -7.9312 1.71
89a -16.0136 102a -7.0945 1.53
92a -13.8214 113a -4.8272 7.86
93a -13.5002 115a -4.6237 3.12
93a -13.5002 116a -4.4416 6.86
94a -13.2708 116a -4.4416 16.71
94a -13.2708 118a -4.0516 1.25

147 singlet∆E (eV): 8.17Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 14.12
83a -17.4934 100a -7.9312 1.98
84a -17.3931 98a -8.5609 2.15
84a -17.3931 101a -7.7002 1.41
85a -17.2895 100a -7.9312 2.34
86a -17.1977 101a -7.7002 2.56
88a -16.1847 102a -7.0945 1.18
91a -14.8199 106a -5.6635 1.15
91a -14.8199 107a -5.6095 1.94
92a -13.8214 112a -4.8493 4.12

148 singlet∆E (eV): 8.17Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 8.23
82a -17.6373 100a -7.9312 1.52
83a -17.4934 100a -7.9312 25.83
83a -17.4934 101a -7.7002 4.16
84a -17.3931 98a -8.5609 2.6
84a -17.3931 100a -7.9312 4.99
85a -17.2895 99a -8.2720 3.76
85a -17.2895 100a -7.9312 8.49
85a -17.2895 101a -7.7002 2.94
86a -17.1977 100a -7.9312 2

149 singlet∆E (eV): 8.18Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 15.06
83a -17.4934 99a -8.2720 1.08
83a -17.4934 100a -7.9312 3.55
83a -17.4934 101a -7.7002 1.01
84a -17.3931 98a -8.5609 4.36
84a -17.3931 101a -7.7002 2.7
85a -17.2895 99a -8.2720 2.04
85a -17.2895 100a -7.9312 7.38
85a -17.2895 101a -7.7002 1.4
86a -17.1977 101a -7.7002 4.8

150 singlet∆E (eV): 8.18Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 15.2
83a -17.4934 100a -7.9312 1.46
84a -17.3931 100a -7.9312 1.66
84a -17.3931 101a -7.7002 1.78
85a -17.2895 101a -7.7002 4.37
86a -17.1977 100a -7.9312 3.31
86a -17.1977 101a -7.7002 4.02
88a -16.1847 102a -7.0945 12.96
89a -16.0136 102a -7.0945 16.49
89a -16.0136 103a -6.7242 4.19

151 singlet∆E (eV): 8.20Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 2.41
83a -17.4934 100a -7.9312 1.18
84a -17.3931 100a -7.9312 1.27
84a -17.3931 101a -7.7002 1.22
85a -17.2895 101a -7.7002 3.08
86a -17.1977 100a -7.9312 2.9
86a -17.1977 101a -7.7002 2.42
91a -14.8199 107a -5.6095 9.77
92a -13.8214 111a -4.8916 1.33
92a -13.8214 112a -4.8493 4.05

152 singlet∆E (eV): 8.21Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 2.64
85a -17.2895 99a -8.2720 1.38
88a -16.1847 102a -7.0945 6.32
89a -16.0136 102a -7.0945 10.05
89a -16.0136 103a -6.7242 2.61
91a -14.8199 107a -5.6095 20.07
92a -13.8214 111a -4.8916 2.12
92a -13.8214 113a -4.8272 5.72
92a -13.8214 114a -4.7092 1.18
93a -13.5002 116a -4.4416 2.17

153 singlet∆E (eV): 8.22Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 107a -5.6095 2.3
92a -13.8214 111a -4.8916 2.92
92a -13.8214 113a -4.8272 3.54
93a -13.5002 114a -4.7092 1.7
94a -13.2708 117a -4.2781 1.06
95a -13.0577 119a -4.0340 1.4
96a -12.9856 115a -4.6237 1.16
96a -12.9856 117a -4.2781 2.91
96a -12.9856 118a -4.0516 4.34
96a -12.9856 119a -4.0340 1.44

154 singlet∆E (eV): 8.22Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3931 98a -8.5609 1.17
92a -13.8214 113a -4.8272 1.21
92a -13.8214 114a -4.7092 2.54
93a -13.5002 111a -4.8916 1.53
93a -13.5002 114a -4.7092 2.22
93a -13.5002 115a -4.6237 28.67
93a -13.5002 118a -4.0516 3.14
93a -13.5002 119a -4.0340 3.33
94a -13.2708 116a -4.4416 14.58
94a -13.2708 118a -4.0516 2.01

155 singlet∆E (eV): 8.22Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 1.06
89a -16.0136 102a -7.0945 1.39
93a -13.5002 116a -4.4416 2.83
93a -13.5002 119a -4.0340 1.8
94a -13.2708 119a -4.0340 2.07
95a -13.0577 117a -4.2781 1.59
95a -13.0577 119a -4.0340 5.69
95a -13.0577 120a -3.9641 5.93
96a -12.9856 120a -3.9641 1.75
96a -12.9856 121a -3.8710 1.27

156 singlet∆E (eV): 8.23Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0011 98a -8.5609 1.17
83a -17.4934 99a -8.2720 2.85
84a -17.3931 98a -8.5609 6.55
84a -17.3931 99a -8.2720 2.73
85a -17.2895 98a -8.5609 3.35
85a -17.2895 99a -8.2720 21.92
86a -17.1977 98a -8.5609 2.72
92a -13.8214 111a -4.8916 5.69
92a -13.8214 112a -4.8493 1.17
92a -13.8214 113a -4.8272 5.15

157 singlet∆E (eV): 8.24Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 98a -8.5609 7.31
83a -17.4934 99a -8.2720 2.61
84a -17.3931 98a -8.5609 1.17
84a -17.3931 99a -8.2720 12.92
85a -17.2895 99a -8.2720 16.77
86a -17.1977 98a -8.5609 2.18
91a -14.8199 107a -5.6095 1.48
92a -13.8214 111a -4.8916 3.57
93a -13.5002 114a -4.7092 4.18
93a -13.5002 116a -4.4416 3.32

158 singlet∆E (eV): 8.25Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3931 99a -8.2720 2.05
85a -17.2895 99a -8.2720 1.6
88a -16.1847 102a -7.0945 1.51
89a -16.0136 102a -7.0945 1.34
91a -14.8199 106a -5.6635 2.14
91a -14.8199 107a -5.6095 4.12
92a -13.8214 113a -4.8272 1.44
93a -13.5002 114a -4.7092 1.43
93a -13.5002 115a -4.6237 8.13
93a -13.5002 116a -4.4416 5.29

159 singlet∆E (eV): 8.26Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 106a -5.6635 1.69
91a -14.8199 107a -5.6095 1.55
94a -13.2708 117a -4.2781 1.19
95a -13.0577 120a -3.9641 1.64
96a -12.9856 118a -4.0516 32.06
96a -12.9856 119a -4.0340 4.82
96a -12.9856 120a -3.9641 4.21
97a -12.8481 116a -4.4416 1.51
97a -12.8481 118a -4.0516 11.65
97a -12.8481 121a -3.8710 6.42

160 singlet∆E (eV): 8.27Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -14.8199 107a -5.6095 1.93
93a -13.5002 115a -4.6237 1.14
93a -13.5002 119a -4.0340 1.24
94a -13.2708 116a -4.4416 1.12
94a -13.2708 117a -4.2781 7.21
95a -13.0577 118a -4.0516 1.97
95a -13.0577 120a -3.9641 3.81
96a -12.9856 118a -4.0516 11.74
96a -12.9856 119a -4.0340 1.24
96a -12.9856 120a -3.9641 1.46

161 singlet∆E (eV): 8.28Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 105a -5.8949 10.69
90a -15.1339 106a -5.6635 4.82
91a -14.8199 104a -6.1654 3.41
91a -14.8199 105a -5.8949 7.27
91a -14.8199 106a -5.6635 37.33
91a -14.8199 107a -5.6095 4.19
91a -14.8199 108a -5.3486 3.15
93a -13.5002 114a -4.7092 1.18
94a -13.2708 117a -4.2781 5.22
94a -13.2708 118a -4.0516 1

162 singlet∆E (eV): 8.29Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0011 98a -8.5609 1.04
82a -17.6373 98a -8.5609 1.38
82a -17.6373 99a -8.2720 1.07
84a -17.3931 98a -8.5609 12.9
84a -17.3931 99a -8.2720 31.13
85a -17.2895 98a -8.5609 6.69
86a -17.1977 98a -8.5609 4.03
86a -17.1977 99a -8.2720 1.16
93a -13.5002 116a -4.4416 9.64
94a -13.2708 117a -4.2781 4.54

163 singlet∆E (eV): 8.30Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3931 99a -8.2720 1.14
91a -14.8199 106a -5.6635 3.32
94a -13.2708 117a -4.2781 4.73
97a -12.8481 117a -4.2781 5.37
97a -12.8481 118a -4.0516 25.27
97a -12.8481 119a -4.0340 1.44
97a -12.8481 120a -3.9641 28.01
97a -12.8481 121a -3.8710 2.98
97a -12.8481 125a -3.3242 2.11
97a -12.8481 126a -3.2674 2.84

164 singlet∆E (eV): 8.31Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.3931 98a -8.5609 4.07
84a -17.3931 99a -8.2720 12.05
85a -17.2895 98a -8.5609 2.6
86a -17.1977 98a -8.5609 1.27
91a -14.8199 106a -5.6635 1.46
92a -13.8214 111a -4.8916 2.21
92a -13.8214 114a -4.7092 9.03
93a -13.5002 114a -4.7092 2.12
93a -13.5002 116a -4.4416 23.11
94a -13.2708 115a -4.6237 1.25

165 singlet∆E (eV): 8.34Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 102a -7.0945 3.36
90a -15.1339 105a -5.8949 9.44
90a -15.1339 106a -5.6635 4.06
92a -13.8214 112a -4.8493 1.19
92a -13.8214 114a -4.7092 17.11
92a -13.8214 115a -4.6237 1.31
93a -13.5002 115a -4.6237 1.44
93a -13.5002 119a -4.0340 2.58
94a -13.2708 117a -4.2781 13.37
94a -13.2708 118a -4.0516 3.92

166 singlet∆E (eV): 8.36Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 102a -7.0945 12.87
87a -16.3044 103a -6.7242 1.18
89a -16.0136 103a -6.7242 1.4
90a -15.1339 105a -5.8949 10.19
90a -15.1339 106a -5.6635 2.81
91a -14.8199 106a -5.6635 10.74
91a -14.8199 107a -5.6095 1.53
91a -14.8199 108a -5.3486 1.2
92a -13.8214 114a -4.7092 7.94
93a -13.5002 115a -4.6237 1.73

167 singlet∆E (eV): 8.37Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 102a -7.0945 5.4
90a -15.1339 105a -5.8949 14.78
90a -15.1339 106a -5.6635 3.72
91a -14.8199 106a -5.6635 3.28
91a -14.8199 107a -5.6095 1.81
92a -13.8214 112a -4.8493 2.19
92a -13.8214 114a -4.7092 28.71
92a -13.8214 115a -4.6237 2.83
93a -13.5002 115a -4.6237 1.11
93a -13.5002 116a -4.4416 5.32

168 singlet∆E (eV): 8.38Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 102a -7.0945 56.06
87a -16.3044 103a -6.7242 4.51
89a -16.0136 103a -6.7242 1.84
90a -15.1339 104a -6.1654 2.58
90a -15.1339 105a -5.8949 8.43
90a -15.1339 106a -5.6635 9.56
91a -14.8199 106a -5.6635 1.5
95a -13.0577 120a -3.9641 1.27

169 singlet∆E (eV): 8.39Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 102a -7.0945 1.2
90a -15.1339 105a -5.8949 6.39
90a -15.1339 106a -5.6635 2.83
91a -14.8199 106a -5.6635 2.82
91a -14.8199 108a -5.3486 1.23
92a -13.8214 114a -4.7092 3.97
93a -13.5002 117a -4.2781 4.31
93a -13.5002 118a -4.0516 1.08
93a -13.5002 119a -4.0340 1.85
94a -13.2708 117a -4.2781 3.22

170 singlet∆E (eV): 8.42Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 102a -7.0945 4.76
88a -16.1847 102a -7.0945 13.24
88a -16.1847 103a -6.7242 4.9
89a -16.0136 102a -7.0945 3.48
89a -16.0136 103a -6.7242 60.63
91a -14.8199 105a -5.8949 1.82

171 singlet∆E (eV): 8.44Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.5002 117a -4.2781 1.13
94a -13.2708 119a -4.0340 1.24
94a -13.2708 120a -3.9641 1.09
96a -12.9856 111a -4.8916 1.05
96a -12.9856 117a -4.2781 9.34
96a -12.9856 119a -4.0340 19.15
96a -12.9856 120a -3.9641 31.53
96a -12.9856 121a -3.8710 18.77
96a -12.9856 122a -3.6920 1.07
96a -12.9856 129a -3.1453 1.03

172 singlet∆E (eV): 8.45Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 99a -8.2720 3.29
80a -18.0011 98a -8.5609 4.67
80a -18.0011 99a -8.2720 2.33
81a -17.9741 98a -8.5609 1.04
81a -17.9741 99a -8.2720 1.83
82a -17.6373 99a -8.2720 5.02
83a -17.4934 99a -8.2720 1.83
85a -17.2895 99a -8.2720 1.19
92a -13.8214 115a -4.6237 1.21
93a -13.5002 114a -4.7092 1.4

173 singlet∆E (eV): 8.46Osc. strength : 9.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0011 98a -8.5609 1.23
91a -14.8199 108a -5.3486 1.41
93a -13.5002 116a -4.4416 1.18
93a -13.5002 117a -4.2781 14.12
93a -13.5002 121a -3.8710 1.07
94a -13.2708 117a -4.2781 1.41
94a -13.2708 118a -4.0516 1.97
94a -13.2708 119a -4.0340 9.05
94a -13.2708 120a -3.9641 15.96
94a -13.2708 121a -3.8710 8.08

174 singlet∆E (eV): 8.47Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 98a -8.5609 1.05
78a -18.5526 99a -8.2720 3.85
79a -18.2562 99a -8.2720 1.29
80a -18.0011 98a -8.5609 3.01
80a -18.0011 99a -8.2720 2.67
81a -17.9741 98a -8.5609 2.24
81a -17.9741 99a -8.2720 4.12
82a -17.6373 99a -8.2720 24.09
83a -17.4934 99a -8.2720 8.16
85a -17.2895 99a -8.2720 2.56

175 singlet∆E (eV): 8.49Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 98a -8.5609 1.02
78a -18.5526 99a -8.2720 3.83
80a -18.0011 98a -8.5609 2.28
80a -18.0011 99a -8.2720 6.09
82a -17.6373 99a -8.2720 9.38
83a -17.4934 99a -8.2720 2.32
92a -13.8214 112a -4.8493 1.07
92a -13.8214 115a -4.6237 17.73
92a -13.8214 116a -4.4416 1.51
93a -13.5002 117a -4.2781 3.74

176 singlet∆E (eV): 8.49Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 99a -8.2720 2.09
80a -18.0011 98a -8.5609 1.53
80a -18.0011 99a -8.2720 1.96
92a -13.8214 115a -4.6237 2.46
93a -13.5002 117a -4.2781 2.88
94a -13.2708 119a -4.0340 1.95
95a -13.0577 119a -4.0340 1.28
95a -13.0577 121a -3.8710 4.13
95a -13.0577 122a -3.6920 1.02
96a -12.9856 119a -4.0340 2.37

177 singlet∆E (eV): 8.49Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.6373 99a -8.2720 2.21
92a -13.8214 115a -4.6237 3.53
95a -13.0577 121a -3.8710 1.96
96a -12.9856 118a -4.0516 6.26
96a -12.9856 119a -4.0340 43.9
96a -12.9856 120a -3.9641 2.47
96a -12.9856 121a -3.8710 17.52
96a -12.9856 124a -3.4728 3.45
97a -12.8481 121a -3.8710 2.36

178 singlet∆E (eV): 8.50Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 99a -8.2720 2.4
80a -18.0011 98a -8.5609 2.91
80a -18.0011 99a -8.2720 4.26
82a -17.6373 99a -8.2720 9.67
83a -17.4934 99a -8.2720 2.94
86a -17.1977 100a -7.9312 2.29
92a -13.8214 110a -5.0113 1.08
92a -13.8214 114a -4.7092 2.95
92a -13.8214 115a -4.6237 36.19
92a -13.8214 116a -4.4416 1.72

179 singlet∆E (eV): 8.50Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 99a -8.2720 1.86
80a -18.0011 98a -8.5609 1.66
80a -18.0011 99a -8.2720 3.65
81a -17.9741 98a -8.5609 1.66
82a -17.6373 99a -8.2720 7.33
83a -17.4934 99a -8.2720 1.99
86a -17.1977 100a -7.9312 1.21
91a -14.8199 108a -5.3486 2.44
93a -13.5002 118a -4.0516 2.17
93a -13.5002 122a -3.6920 1.3

180 singlet∆E (eV): 8.52Osc. strength : 7.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.0136 103a -6.7242 1.33
91a -14.8199 104a -6.1654 1.78
91a -14.8199 106a -5.6635 1.69
91a -14.8199 108a -5.3486 42.68
91a -14.8199 109a -5.2628 4.76
91a -14.8199 111a -4.8916 1.96
92a -13.8214 115a -4.6237 2.99
93a -13.5002 117a -4.2781 3.98
94a -13.2708 118a -4.0516 6.54
94a -13.2708 120a -3.9641 8.79

181 singlet∆E (eV): 8.54Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0011 98a -8.5609 1.72
81a -17.9741 98a -8.5609 1.12
82a -17.6373 99a -8.2720 1.84
89a -16.0136 103a -6.7242 1.41
90a -15.1339 106a -5.6635 1.39
91a -14.8199 108a -5.3486 8.83
91a -14.8199 109a -5.2628 2.2
92a -13.8214 115a -4.6237 9.99
93a -13.5002 116a -4.4416 1.65
93a -13.5002 117a -4.2781 10.4

182 singlet∆E (eV): 8.56Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9203 98a -8.5609 6.86
79a -18.2562 98a -8.5609 3.41
80a -18.0011 98a -8.5609 17.57
81a -17.9741 98a -8.5609 41.4
82a -17.6373 98a -8.5609 1.37
84a -17.3931 102a -7.0945 1.27
86a -17.1977 100a -7.9312 2.19
91a -14.8199 108a -5.3486 1.38
93a -13.5002 117a -4.2781 1.47
93a -13.5002 118a -4.0516 1.32

183 singlet∆E (eV): 8.57Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9203 98a -8.5609 2.52
79a -18.2562 98a -8.5609 1.62
81a -17.9741 98a -8.5609 11.55
83a -17.4934 100a -7.9312 1.63
84a -17.3931 100a -7.9312 3.65
85a -17.2895 100a -7.9312 2.28
86a -17.1977 100a -7.9312 23.39
93a -13.5002 118a -4.0516 1.34
96a -12.9856 120a -3.9641 5.01
96a -12.9856 121a -3.8710 5.1

184 singlet∆E (eV): 8.58Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 99a -8.2720 1.05
80a -18.0011 99a -8.2720 2.25
83a -17.4934 100a -7.9312 1.37
84a -17.3931 100a -7.9312 4.63
84a -17.3931 102a -7.0945 1.06
85a -17.2895 100a -7.9312 2.32
86a -17.1977 100a -7.9312 23.31
86a -17.1977 102a -7.0945 1.22
87a -16.3044 103a -6.7242 2.36
88a -16.1847 103a -6.7242 2.24

185 singlet∆E (eV): 8.59Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.9741 98a -8.5609 1.21
84a -17.3931 102a -7.0945 1.73
86a -17.1977 102a -7.0945 1.65
87a -16.3044 102a -7.0945 1.63
87a -16.3044 103a -6.7242 10.52
88a -16.1847 103a -6.7242 8.27
90a -15.1339 105a -5.8949 2.07
90a -15.1339 106a -5.6635 4.21
90a -15.1339 107a -5.6095 3.05
93a -13.5002 118a -4.0516 23.57

186 singlet∆E (eV): 8.59Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 103a -6.7242 2.32
88a -16.1847 103a -6.7242 2.17
90a -15.1339 106a -5.6635 1.72
97a -12.8481 120a -3.9641 1.34
97a -12.8481 122a -3.6920 37.85
97a -12.8481 123a -3.5397 13.2
97a -12.8481 126a -3.2674 4.31
97a -12.8481 128a -3.2171 3.49
97a -12.8481 129a -3.1453 2.99
97a -12.8481 130a -3.1128 1.85

187 singlet∆E (eV): 8.60Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0011 99a -8.2720 1.17
82a -17.6373 99a -8.2720 2.14
83a -17.4934 99a -8.2720 1.13
84a -17.3931 102a -7.0945 3.11
86a -17.1977 102a -7.0945 1.79
88a -16.1847 102a -7.0945 1.29
88a -16.1847 103a -6.7242 17.15
90a -15.1339 106a -5.6635 1.13
90a -15.1339 107a -5.6095 1.33
91a -14.8199 108a -5.3486 3.7

188 singlet∆E (eV): 8.62Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.1977 100a -7.9312 1.22
87a -16.3044 102a -7.0945 3.58
87a -16.3044 103a -6.7242 12.01
88a -16.1847 103a -6.7242 23.07
89a -16.0136 103a -6.7242 2.66
90a -15.1339 105a -5.8949 5.99
90a -15.1339 106a -5.6635 12.25
90a -15.1339 107a -5.6095 2.88
92a -13.8214 116a -4.4416 2.85
93a -13.5002 117a -4.2781 1.13

189 singlet∆E (eV): 8.63Osc. strength : 6.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.1847 103a -6.7242 4.65
91a -14.8199 108a -5.3486 3.79
92a -13.8214 117a -4.2781 1.39
93a -13.5002 118a -4.0516 9.54
93a -13.5002 120a -3.9641 1.08
93a -13.5002 121a -3.8710 1.07
94a -13.2708 120a -3.9641 23.7
94a -13.2708 121a -3.8710 22.23
94a -13.2708 122a -3.6920 2.29
95a -13.0577 122a -3.6920 1.4

190 singlet∆E (eV): 8.64Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9203 98a -8.5609 1.07
78a -18.5526 99a -8.2720 3.05
79a -18.2562 98a -8.5609 1.19
80a -18.0011 98a -8.5609 8.85
80a -18.0011 99a -8.2720 5.23
81a -17.9741 98a -8.5609 3.97
81a -17.9741 99a -8.2720 1.91
83a -17.4934 99a -8.2720 1.15
83a -17.4934 102a -7.0945 1.04
84a -17.3931 102a -7.0945 9.76

191 singlet∆E (eV): 8.64Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 103a -6.7242 3.97
88a -16.1847 103a -6.7242 3.05
92a -13.8214 109a -5.2628 1.21
92a -13.8214 110a -5.0113 1.9
92a -13.8214 114a -4.7092 2.25
92a -13.8214 115a -4.6237 5.09
92a -13.8214 116a -4.4416 44.37
92a -13.8214 117a -4.2781 6.46
92a -13.8214 118a -4.0516 5.22
92a -13.8214 121a -3.8710 1.97

192 singlet∆E (eV): 8.66Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.0011 98a -8.5609 7.09
80a -18.0011 99a -8.2720 2.28
81a -17.9741 98a -8.5609 2.74
82a -17.6373 99a -8.2720 1.01
83a -17.4934 99a -8.2720 2.33
83a -17.4934 100a -7.9312 1.15
84a -17.3931 102a -7.0945 7.67
85a -17.2895 100a -7.9312 1.12
86a -17.1977 100a -7.9312 4.09
86a -17.1977 101a -7.7002 1.08

193 singlet∆E (eV): 8.66Osc. strength : 9.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 99a -8.2720 1.15
80a -18.0011 98a -8.5609 11.73
80a -18.0011 99a -8.2720 3.01
81a -17.9741 98a -8.5609 1.25
84a -17.3931 102a -7.0945 1.26
86a -17.1977 102a -7.0945 1.34
88a -16.1847 103a -6.7242 6.49
90a -15.1339 107a -5.6095 1.47
92a -13.8214 116a -4.4416 2.11
92a -13.8214 117a -4.2781 1.11

194 singlet∆E (eV): 8.68Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9203 98a -8.5609 1.01
80a -18.0011 98a -8.5609 2.12
84a -17.3931 102a -7.0945 3.14
86a -17.1977 102a -7.0945 2.25
87a -16.3044 103a -6.7242 10.2
90a -15.1339 105a -5.8949 2.67
90a -15.1339 106a -5.6635 5.47
90a -15.1339 108a -5.3486 5.42
90a -15.1339 109a -5.2628 3.43
92a -13.8214 118a -4.0516 1.17

195 singlet∆E (eV): 8.68Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 106a -5.6635 1.25
93a -13.5002 119a -4.0340 2.85
93a -13.5002 122a -3.6920 1.07
94a -13.2708 119a -4.0340 2.55
94a -13.2708 122a -3.6920 1.35
97a -12.8481 118a -4.0516 1.18
97a -12.8481 119a -4.0340 5.38
97a -12.8481 122a -3.6920 15.4
97a -12.8481 123a -3.5397 49.96
97a -12.8481 124a -3.4728 1.26

196 singlet∆E (eV): 8.69Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9203 98a -8.5609 1.84
78a -18.5526 99a -8.2720 1.26
80a -18.0011 98a -8.5609 7.91
80a -18.0011 99a -8.2720 2.27
81a -17.9741 98a -8.5609 7.75
83a -17.4934 99a -8.2720 4.42
87a -16.3044 103a -6.7242 12.89
88a -16.1847 103a -6.7242 1.8
90a -15.1339 105a -5.8949 1.28
90a -15.1339 106a -5.6635 2.45

197 singlet∆E (eV): 8.69Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.5526 99a -8.2720 1.06
82a -17.6373 99a -8.2720 20.89
83a -17.4934 98a -8.5609 2.5
83a -17.4934 99a -8.2720 53.11
83a -17.4934 100a -7.9312 1.3
84a -17.3931 99a -8.2720 4.03
84a -17.3931 102a -7.0945 1.55
85a -17.2895 99a -8.2720 2.76
86a -17.1977 102a -7.0945 1.4
87a -16.3044 103a -6.7242 1.02

198 singlet∆E (eV): 8.71Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -16.3044 103a -6.7242 2.41
90a -15.1339 107a -5.6095 1.94
95a -13.0577 122a -3.6920 1.45
96a -12.9856 117a -4.2781 1.15
96a -12.9856 120a -3.9641 1.32
96a -12.9856 121a -3.8710 8.82
96a -12.9856 122a -3.6920 33.62
96a -12.9856 124a -3.4728 30.26
96a -12.9856 125a -3.3242 1.06
96a -12.9856 128a -3.2171 1.14

199 singlet∆E (eV): 8.71Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.9203 98a -8.5609 4.32
81a -17.9741 98a -8.5609 2
87a -16.3044 103a -6.7242 14.33
88a -16.1847 103a -6.7242 1.54
90a -15.1339 106a -5.6635 2.47
90a -15.1339 107a -5.6095 36.36
90a -15.1339 108a -5.3486 3.26
90a -15.1339 109a -5.2628 3.08
94a -13.2708 120a -3.9641 1.34
94a -13.2708 122a -3.6920 1.15

200 singlet∆E (eV): 8.72Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -15.1339 107a -5.6095 1.51
96a -12.9856 120a -3.9641 12.49
96a -12.9856 121a -3.8710 5.28
96a -12.9856 122a -3.6920 19.97
96a -12.9856 123a -3.5397 20.99
96a -12.9856 124a -3.4728 11.38
96a -12.9856 127a -3.2428 3.48
96a -12.9856 129a -3.1453 7
96a -12.9856 130a -3.1128 1.63
96a -12.9856 134a -2.7675 4.91

Final results

Total Energy -2175.48241584 Eh
Final Single Point Energy -2175.41123089
Nuclear Repulsion 2585.78452153 Eh

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