GENERAL INFO

Title: /Principal_dataset/3k 3k-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328661
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H12N6O3S2
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 0

Bond distances

Atom1 Atom2 Distance
S1 C21 1.648092
S2 C19 1.648518
H3 C11 1.076960
N4 C22 1.333837
N4 H29 1.029325
N4 H28 1.004251
N5 H30 1.025338
N5 H31 1.004277
N5 C16 1.342467
O6 C25 1.233326
O7 C15 1.230620
C8 C14 1.509693
C8 H34 1.095986
C8 C12 1.495639
C8 C24 1.506377
C9 C11 1.351308
C9 C10 1.427132
C9 H35 1.078205
C10 C12 1.354776
C10 H36 1.077387
C11 O13 1.352860
C12 O13 1.352267
C14 C15 1.421280
C14 C16 1.376883
C15 N17 1.394330
C16 N18 1.370971
N17 C19 1.350748
N17 H33 1.009530
N18 C19 1.363774
N18 H27 1.008080
N20 C22 1.373967
N20 C21 1.362990
N20 H26 1.008165
C21 N23 1.351033
C22 C24 1.380544
N23 C25 1.391963
N23 H32 1.009359
C24 C25 1.422747

Total SCF energy

Value Units
Total Energy -1851.97629040 Eh
Nuclear Repulsion 2400.82277433 Eh
Electronic Energy -4252.79906472 Eh
One Electron Energy -7312.71246102 Eh
Two Electron Energy 3059.91339630 Eh
Potential Energy -3697.34771152 Eh
Kinetic Energy 1845.37142113 Eh
Virial Ratio 2.00357915

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.18245 3.02385 -0.15860
y 5.26390 -5.03643 0.22747
z 3.89609 -3.73788 0.15821
μ [Debye] 0.81150

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 -68.059839 0.00 0 0.0000
1 singlet -67.914023 3.97 32003 312.475 2.05E-04 -4.03E-02 1.83E-02 1.24E-02 4.59E-02
2 singlet -67.913886 3.97 32033 312.182 6.96E-05 -1.73E-02 1.82E-02 -9.19E-03 2.68E-02
3 singlet -67.901314 4.31 34792 287.425 1.74E-01 -1.26 -2.02E-01 -7.70E-02 1.28
4 singlet -67.898743 4.38 35356 282.837 6.04E-02 -7.46E-01 -6.69E-02 -2.89E-02 7.50E-01
5 singlet -67.895229 4.48 36128 276.799 1.50E-01 9.98E-01 5.26E-01 3.08E-01 1.17
6 singlet -67.893838 4.52 36433 274.480 1.05E-02 3.01E-01 -7.05E-02 2.88E-03 3.09E-01
7 singlet -67.891613 4.58 36921 270.849 5.17E-02 5.38E-01 -2.06E-01 -3.59E-01 6.79E-01
8 singlet -67.886863 4.71 37964 263.411 2.46E-02 -1.30E-02 -3.85E-01 2.55E-01 4.62E-01
9 singlet -67.885747 4.74 38209 261.723 2.64E-02 -2.67E-01 -2.08E-01 -3.36E-01 4.77E-01
10 singlet -67.883608 4.80 38678 258.546 3.24E-02 3.01E-02 4.82E-01 -2.06E-01 5.25E-01
11 singlet -67.881701 4.85 39097 255.778 2.61E-03 1.19E-01 -4.25E-02 7.66E-02 1.48E-01
12 singlet -67.880769 4.87 39301 254.448 1.85E-03 5.48E-02 4.84E-02 -1.00E-01 1.24E-01
13 singlet -67.880226 4.89 39420 253.679 4.01E-03 1.60E-01 -5.58E-02 6.81E-02 1.83E-01
14 singlet -67.878392 4.94 39823 251.115 1.25E-02 2.51E-01 2.00E-01 2.57E-03 3.21E-01
15 singlet -67.875407 5.02 40478 247.049 1.28E-01 7.93E-02 -7.32E-01 -7.10E-01 1.02
16 singlet -67.874608 5.04 40653 245.984 6.60E-03 1.78E-02 -1.29E-01 -1.90E-01 2.31E-01
17 singlet -67.872347 5.10 41150 243.018 5.59E-03 1.65E-01 -1.22E-01 4.84E-02 2.11E-01
18 singlet -67.871473 5.13 41342 241.890 1.72E-01 1.14 1.92E-01 1.30E-01 1.17
19 singlet -67.870638 5.15 41525 240.823 4.91E-02 5.13E-01 -2.40E-01 -2.60E-01 6.23E-01
20 singlet -67.870226 5.16 41615 240.299 8.08E-04 -6.40E-02 3.71E-02 -3.01E-02 7.99E-02
21 singlet -67.869616 5.18 41749 239.529 1.30E-02 2.72E-01 1.52E-01 -7.35E-02 3.20E-01
22 singlet -67.865073 5.30 42746 233.942 2.85E-02 -4.15E-02 2.45E-01 -3.97E-01 4.68E-01
23 singlet -67.863977 5.33 42987 232.633 2.94E-02 -3.24E-01 2.13E-01 -2.72E-01 4.74E-01
24 singlet -67.862487 5.37 43314 230.876 2.96E-03 -1.09E-01 -4.57E-02 -9.21E-02 1.50E-01
25 singlet -67.861762 5.39 43473 230.031 7.54E-04 -2.60E-02 -5.38E-02 -4.62E-02 7.56E-02
26 singlet -67.859787 5.44 43906 227.761 4.42E-02 -4.98E-01 -2.88E-01 1.85E-02 5.75E-01
27 singlet -67.858898 5.47 44101 226.752 3.45E-01 1.43 7.23E-01 -8.80E-03 1.60
28 singlet -67.857725 5.50 44359 225.437 1.40E-02 -8.51E-03 -2.29E-01 -2.27E-01 3.23E-01
29 singlet -67.854557 5.59 45054 221.958 6.84E-03 -9.32E-02 1.40E-01 1.46E-01 2.23E-01
30 singlet -67.853383 5.62 45312 220.695 1.72E-03 -7.26E-02 5.90E-02 6.13E-02 1.11E-01
31 singlet -67.852127 5.65 45587 219.361 2.15E-02 3.58E-02 -1.23E-01 -3.72E-01 3.94E-01
32 singlet -67.851735 5.66 45673 218.948 7.83E-02 -2.15E-01 4.69E-01 5.45E-01 7.51E-01
33 singlet -67.849810 5.72 46096 216.941 2.16E-03 -8.72E-02 -6.28E-03 8.84E-02 1.24E-01
34 singlet -67.849141 5.73 46243 216.252 9.26E-03 4.18E-02 -1.58E-01 -1.97E-01 2.56E-01
35 singlet -67.848788 5.74 46320 215.891 4.27E-03 1.26E-01 -9.61E-02 -7.19E-02 1.74E-01
36 singlet -67.847379 5.78 46630 214.458 5.32E-03 -1.37E-01 -4.67E-02 1.28E-01 1.93E-01
37 singlet -67.846796 5.80 46758 213.871 6.12E-03 -1.16E-01 3.95E-02 -1.67E-01 2.07E-01
38 singlet -67.846512 5.80 46820 213.587 3.58E-03 -7.47E-02 -1.40E-01 6.76E-03 1.58E-01
39 singlet -67.846167 5.81 46896 213.242 6.19E-03 -3.28E-02 -1.67E-01 -1.20E-01 2.08E-01
40 singlet -67.845727 5.83 46992 212.804 4.83E-03 1.17E-01 1.41E-01 -7.66E-03 1.83E-01
41 singlet -67.845069 5.84 47137 212.152 3.32E-02 4.22E-01 2.32E-01 -3.13E-03 4.82E-01
42 singlet -67.843134 5.90 47561 210.258 9.43E-03 2.06E-01 6.10E-02 -1.38E-01 2.55E-01
43 singlet -67.842042 5.93 47801 209.204 1.24E-03 -6.36E-02 5.98E-02 -3.09E-02 9.26E-02
44 singlet -67.841498 5.94 47920 208.682 2.11E-02 3.34E-01 1.82E-01 -8.13E-03 3.81E-01
45 singlet -67.840130 5.98 48220 207.383 4.02E-02 -3.99E-01 1.80E-01 -2.87E-01 5.24E-01
46 singlet -67.839084 6.01 48450 206.401 1.34E-02 -1.65E-01 5.25E-03 -2.53E-01 3.02E-01
47 singlet -67.838389 6.03 48603 205.753 7.91E-02 3.03E-01 -4.89E-01 4.52E-01 7.32E-01
48 singlet -67.836413 6.08 49036 203.933 1.62E-02 -1.71E-01 2.69E-01 8.18E-02 3.30E-01
49 singlet -67.836315 6.08 49058 203.843 8.34E-04 -3.29E-03 7.30E-02 1.60E-02 7.48E-02
50 singlet -67.835762 6.10 49179 203.341 8.88E-03 2.35E-01 -2.10E-03 6.23E-02 2.43E-01
51 singlet -67.835034 6.12 49339 202.682 2.67E-02 -2.30E-01 1.81E-01 -3.03E-01 4.22E-01
52 singlet -67.834437 6.13 49470 202.145 4.36E-02 -4.26E-01 3.17E-01 -8.95E-02 5.39E-01
53 singlet -67.834212 6.14 49519 201.943 2.97E-02 -1.76E-01 -3.35E-01 -2.32E-01 4.44E-01
54 singlet -67.833810 6.15 49607 201.585 7.18E-02 -9.29E-02 6.78E-01 8.88E-02 6.90E-01
55 singlet -67.833384 6.16 49701 201.205 2.07E-02 -1.21E-01 1.90E-01 -2.93E-01 3.70E-01
56 singlet -67.832558 6.18 49882 200.474 5.07E-03 -1.76E-01 -4.57E-02 -9.91E-03 1.83E-01
57 singlet -67.832091 6.20 49985 200.063 6.10E-03 -4.89E-02 1.38E-01 -1.36E-01 2.00E-01
58 singlet -67.831478 6.21 50119 199.526 1.60E-02 2.03E-02 2.19E-01 2.38E-01 3.24E-01
59 singlet -67.831085 6.22 50206 199.183 1.54E-03 -8.62E-02 -4.67E-02 2.32E-02 1.00E-01
60 singlet -67.829912 6.26 50463 198.167 3.72E-02 -9.52E-02 3.53E-01 3.30E-01 4.92E-01
61 singlet -67.827901 6.31 50904 196.448 4.49E-03 -1.90E-02 8.86E-02 1.44E-01 1.70E-01
62 singlet -67.826597 6.35 51191 195.350 1.49E-02 -5.16E-02 2.61E-01 1.58E-01 3.09E-01
63 singlet -67.826149 6.36 51289 194.976 1.18E-02 8.57E-02 3.90E-02 2.58E-01 2.75E-01
64 singlet -67.826096 6.36 51301 194.931 1.98E-02 -9.36E-02 -2.12E-01 -2.71E-01 3.57E-01
65 singlet -67.825764 6.37 51373 194.655 4.40E-02 2.46E-02 -5.24E-01 -7.89E-02 5.31E-01
66 singlet -67.824946 6.39 51553 193.977 9.19E-03 -5.36E-02 -2.28E-01 -5.89E-02 2.42E-01
67 singlet -67.824565 6.40 51637 193.663 8.71E-04 2.23E-02 5.89E-02 3.97E-02 7.44E-02
68 singlet -67.824219 6.41 51712 193.379 9.83E-03 -4.20E-02 7.91E-02 -2.33E-01 2.50E-01
69 singlet -67.823952 6.42 51771 193.160 5.20E-03 3.36E-02 1.77E-01 2.02E-02 1.81E-01
70 singlet -67.823069 6.44 51965 192.440 4.39E-02 -5.11E-02 -4.64E-01 -2.44E-01 5.27E-01
71 singlet -67.821996 6.47 52200 191.571 2.28E-03 6.10E-02 1.33E-02 1.02E-01 1.19E-01
72 singlet -67.821435 6.49 52324 191.120 3.70E-03 9.84E-02 -1.06E-01 4.67E-02 1.52E-01
73 singlet -67.821286 6.49 52356 191.001 3.68E-04 2.20E-02 2.16E-02 -3.68E-02 4.81E-02
74 singlet -67.820702 6.51 52484 190.535 6.36E-03 9.66E-02 1.12E-01 1.33E-01 1.99E-01
75 singlet -67.820240 6.52 52586 190.168 1.25E-02 -6.71E-02 2.45E-01 1.17E-01 2.80E-01
76 singlet -67.819717 6.53 52701 189.753 1.27E-03 -7.11E-03 -4.53E-02 -7.65E-02 8.92E-02
77 singlet -67.819128 6.55 52830 189.289 4.38E-03 -6.05E-02 1.30E-01 8.05E-02 1.65E-01
78 singlet -67.818809 6.56 52900 189.038 5.22E-03 -1.32E-02 -2.09E-02 1.78E-01 1.80E-01
79 singlet -67.818363 6.57 52998 188.689 1.72E-02 -8.70E-04 -2.68E-01 -1.88E-01 3.27E-01
80 singlet -67.818213 6.57 53031 188.572 2.27E-03 2.51E-02 -8.26E-03 1.15E-01 1.18E-01
81 singlet -67.817051 6.61 53286 187.670 1.95E-03 -6.93E-02 8.45E-02 1.11E-02 1.09E-01
82 singlet -67.816555 6.62 53395 187.287 3.50E-03 -6.59E-02 9.23E-02 9.33E-02 1.46E-01
83 singlet -67.815951 6.64 53527 186.823 1.08E-02 -2.88E-02 -2.46E-01 -7.39E-02 2.58E-01
84 singlet -67.815133 6.66 53707 186.198 1.12E-02 6.36E-02 1.66E-01 1.92E-01 2.62E-01
85 singlet -67.815077 6.66 53719 186.156 3.40E-03 -2.87E-02 1.18E-01 -7.74E-02 1.44E-01
86 singlet -67.814511 6.68 53843 185.727 7.65E-03 7.83E-02 -1.88E-01 7.12E-02 2.16E-01
87 singlet -67.814136 6.69 53926 185.443 1.02E-03 -4.13E-02 6.64E-02 1.14E-02 7.91E-02
88 singlet -67.813696 6.70 54022 185.112 3.30E-03 -4.35E-02 5.76E-02 1.22E-01 1.41E-01
89 singlet -67.812812 6.72 54216 184.449 6.65E-03 1.43E-01 1.23E-01 6.77E-02 2.00E-01
90 singlet -67.812420 6.73 54302 184.157 6.54E-03 1.72E-01 9.55E-02 -2.73E-02 1.99E-01
91 singlet -67.811500 6.76 54504 183.475 2.12E-02 -3.52E-01 -1.56E-02 -6.12E-02 3.58E-01
92 singlet -67.810966 6.77 54621 183.081 1.09E-02 -1.68E-01 -1.58E-01 1.10E-01 2.56E-01
93 singlet -67.810546 6.78 54713 182.773 4.91E-03 -1.64E-01 -3.08E-02 -3.98E-02 1.72E-01
94 singlet -67.810141 6.79 54802 182.476 2.50E-02 2.77E-01 1.34E-01 -2.35E-01 3.88E-01
95 singlet -67.809783 6.80 54881 182.215 5.99E-03 -5.38E-02 1.21E-01 -1.35E-01 1.89E-01
96 singlet -67.809681 6.81 54903 182.140 7.69E-03 1.71E-01 1.27E-01 2.47E-02 2.14E-01
97 singlet -67.809013 6.83 55050 181.655 1.81E-02 1.62E-01 2.66E-01 -1.05E-01 3.29E-01
98 singlet -67.808861 6.83 55083 181.545 2.99E-03 -1.00E-01 8.12E-02 3.50E-02 1.33E-01
99 singlet -67.808630 6.84 55134 181.379 1.41E-02 2.67E-01 1.14E-01 -1.04E-02 2.91E-01
100 singlet -67.808296 6.84 55207 181.137 1.82E-02 1.14E-01 3.09E-01 8.07E-03 3.30E-01
101 singlet -67.808123 6.85 55245 181.013 9.11E-02 2.93E-01 6.46E-01 -1.98E-01 7.36E-01
102 singlet -67.807750 6.86 55327 180.746 6.52E-02 -5.94E-01 -1.31E-01 1.30E-01 6.22E-01
103 singlet -67.806983 6.88 55495 180.197 8.44E-03 -3.20E-02 -2.05E-01 8.25E-02 2.23E-01
104 singlet -67.806185 6.90 55670 179.630 7.04E-03 -2.03E-01 -1.18E-02 -1.16E-02 2.04E-01
105 singlet -67.805828 6.91 55749 179.378 1.28E-02 -1.56E-01 2.20E-01 5.34E-02 2.75E-01
106 singlet -67.805315 6.93 55861 179.016 1.68E-02 -2.23E-01 -1.20E-01 -1.86E-01 3.15E-01
107 singlet -67.804875 6.94 55958 178.707 1.64E-02 4.64E-02 -1.45E-01 2.70E-01 3.10E-01
108 singlet -67.803976 6.96 56155 178.080 5.95E-04 -3.37E-02 3.81E-02 2.99E-02 5.90E-02
109 singlet -67.802834 6.99 56406 177.288 4.02E-03 -1.40E-01 4.33E-02 -4.26E-02 1.53E-01
110 singlet -67.802766 7.00 56421 177.241 2.81E-03 5.34E-02 -9.15E-02 7.19E-02 1.28E-01
111 singlet -67.802705 7.00 56434 177.199 5.21E-03 5.31E-02 1.21E-01 -1.12E-01 1.74E-01
112 singlet -67.802503 7.00 56479 177.060 9.35E-02 -1.42E-01 -6.17E-01 3.79E-01 7.38E-01
113 singlet -67.802031 7.02 56582 176.736 2.95E-02 -2.44E-01 1.93E-01 -2.73E-01 4.14E-01
114 singlet -67.801958 7.02 56598 176.686 4.26E-02 -1.17E-01 3.92E-01 -2.84E-01 4.98E-01
115 singlet -67.801457 7.03 56708 176.343 1.18E-02 2.12E-01 -1.36E-01 6.69E-02 2.61E-01
116 singlet -67.801066 7.04 56794 176.077 6.11E-02 2.56E-01 -4.09E-01 3.47E-01 5.95E-01
117 singlet -67.800558 7.06 56905 175.732 1.95E-02 -6.59E-02 3.52E-02 3.27E-01 3.36E-01
118 singlet -67.799621 7.08 57111 175.099 7.89E-02 -2.93E-01 3.46E-01 -4.99E-01 6.74E-01
119 singlet -67.799324 7.09 57176 174.899 2.12E-01 4.31E-02 -8.28E-01 7.29E-01 1.10
120 singlet -67.798780 7.10 57296 174.535 9.39E-02 1.11E-01 -4.78E-01 5.46E-01 7.34E-01
121 singlet -67.797728 7.13 57527 173.834 4.45E-02 1.49E-01 -4.65E-01 1.24E-01 5.04E-01
122 singlet -67.797459 7.14 57586 173.656 1.15E-02 -3.93E-02 2.51E-01 -3.75E-02 2.56E-01
123 singlet -67.797435 7.14 57591 173.640 1.02E-02 -9.20E-02 2.03E-01 -9.44E-02 2.42E-01
124 singlet -67.796854 7.16 57718 173.257 1.24E-02 9.99E-02 -1.71E-01 1.78E-01 2.66E-01
125 singlet -67.796545 7.16 57786 173.053 1.19E-01 1.53E-01 -6.36E-01 5.02E-01 8.25E-01
126 singlet -67.796086 7.18 57887 172.752 1.09E-01 -1.44E-01 5.13E-01 -5.80E-01 7.88E-01
127 singlet -67.795314 7.20 58056 172.248 2.32E-02 -1.68E-01 3.11E-01 7.95E-02 3.62E-01
128 singlet -67.794860 7.21 58156 171.953 1.03E-02 1.34E-01 -7.54E-02 -1.87E-01 2.42E-01
129 singlet -67.794213 7.23 58298 171.534 1.92E-02 -1.20E-01 5.25E-02 -3.02E-01 3.29E-01
130 singlet -67.793387 7.25 58479 171.002 4.50E-03 -5.86E-02 1.44E-01 -3.07E-02 1.59E-01
131 singlet -67.793197 7.26 58521 170.880 2.07E-02 -1.27E-01 -1.82E-01 2.59E-01 3.42E-01
132 singlet -67.792892 7.26 58588 170.685 1.47E-03 -5.13E-02 -3.66E-02 6.58E-02 9.11E-02
133 singlet -67.792623 7.27 58647 170.513 5.12E-03 -1.97E-02 -1.36E-01 9.86E-02 1.69E-01
134 singlet -67.791924 7.29 58800 170.069 1.76E-02 7.71E-02 -2.79E-01 1.20E-01 3.14E-01
135 singlet -67.791711 7.30 58847 169.933 4.42E-03 -1.42E-01 -6.23E-02 -2.40E-02 1.57E-01
136 singlet -67.791124 7.31 58976 169.562 8.86E-03 -6.20E-02 1.86E-01 -1.03E-01 2.22E-01
137 singlet -67.791078 7.31 58986 169.533 4.08E-03 6.77E-02 1.09E-01 -7.95E-02 1.51E-01
138 singlet -67.790909 7.32 59023 169.427 8.60E-03 1.48E-02 -9.76E-02 1.95E-01 2.19E-01
139 singlet -67.790633 7.33 59084 169.253 8.96E-03 -7.07E-02 -1.59E-01 1.40E-01 2.23E-01
140 singlet -67.790566 7.33 59099 169.211 1.15E-02 1.60E-01 1.76E-01 -8.45E-02 2.53E-01
141 singlet -67.790093 7.34 59202 168.914 3.14E-02 3.98E-01 1.22E-01 2.61E-02 4.18E-01
142 singlet -67.789859 7.35 59254 168.768 3.91E-02 -9.76E-02 2.94E-01 -3.47E-01 4.66E-01
143 singlet -67.789518 7.36 59329 168.555 3.42E-02 -4.32E-01 -4.92E-02 -2.89E-02 4.35E-01
144 singlet -67.789038 7.37 59434 168.256 5.64E-03 -1.08E-01 -1.27E-01 -5.63E-02 1.76E-01
145 singlet -67.788824 7.37 59481 168.123 1.71E-02 -2.88E-01 -1.52E-02 -1.07E-01 3.08E-01
146 singlet -67.788738 7.38 59500 168.070 2.72E-02 -3.24E-01 7.85E-02 -1.98E-01 3.88E-01
147 singlet -67.788381 7.39 59578 167.849 1.25E-02 -5.77E-02 2.47E-01 -6.73E-02 2.63E-01
148 singlet -67.788241 7.39 59609 167.762 1.04E-02 1.23E-01 -2.73E-02 -2.04E-01 2.40E-01
149 singlet -67.787855 7.40 59693 167.524 3.52E-03 1.18E-01 7.08E-02 2.06E-02 1.39E-01
150 singlet -67.787059 7.42 59868 167.035 7.88E-03 -8.98E-02 -1.65E-01 8.85E-02 2.08E-01
151 singlet -67.786192 7.45 60058 166.506 2.90E-04 -2.87E-02 -2.28E-02 1.56E-02 3.98E-02
152 singlet -67.785793 7.46 60146 166.264 7.50E-03 1.36E-01 1.40E-01 5.21E-02 2.02E-01
153 singlet -67.784937 7.48 60334 165.746 6.45E-03 7.79E-02 1.31E-01 1.08E-01 1.87E-01
154 singlet -67.784585 7.49 60411 165.534 1.59E-03 9.13E-02 1.00E-02 -1.63E-02 9.33E-02
155 singlet -67.784298 7.50 60474 165.362 1.57E-02 -1.81E-01 -2.26E-01 -3.64E-02 2.93E-01
156 singlet -67.784088 7.50 60520 165.236 6.57E-03 -9.10E-02 -1.44E-01 8.12E-02 1.89E-01
157 singlet -67.783671 7.51 60612 164.986 1.22E-02 2.46E-01 -7.10E-02 2.52E-02 2.58E-01
158 singlet -67.782993 7.53 60761 164.582 4.87E-03 -7.61E-02 -1.43E-01 1.20E-02 1.62E-01
159 singlet -67.782702 7.54 60824 164.410 2.41E-03 5.19E-02 -7.89E-02 6.45E-02 1.14E-01
160 singlet -67.781874 7.56 61006 163.920 7.78E-03 -1.84E-01 7.04E-03 -8.94E-02 2.04E-01
161 singlet -67.781786 7.57 61025 163.868 9.04E-03 1.57E-01 1.41E-01 6.27E-02 2.20E-01
162 singlet -67.781324 7.58 61127 163.596 7.51E-04 5.34E-02 3.40E-02 -5.76E-03 6.36E-02
163 singlet -67.780855 7.59 61230 163.321 6.87E-03 1.41E-01 -4.35E-02 1.22E-01 1.92E-01
164 singlet -67.779915 7.62 61436 162.772 6.18E-03 1.52E-01 5.45E-02 -8.30E-02 1.82E-01
165 singlet -67.779218 7.64 61589 162.368 8.73E-03 -2.05E-01 6.56E-02 -3.98E-03 2.16E-01
166 singlet -67.779011 7.64 61634 162.249 2.64E-03 4.92E-02 4.06E-02 1.00E-01 1.18E-01
167 singlet -67.778400 7.66 61769 161.896 9.01E-03 6.72E-02 2.07E-01 2.40E-02 2.19E-01
168 singlet -67.778207 7.66 61811 161.785 4.95E-04 1.44E-02 -4.13E-02 2.68E-02 5.13E-02
169 singlet -67.777294 7.69 62011 161.263 3.43E-03 -1.18E-01 -4.99E-02 4.10E-02 1.35E-01
170 singlet -67.776691 7.70 62144 160.919 1.04E-03 5.01E-02 1.00E-02 -5.41E-02 7.44E-02
171 singlet -67.776207 7.72 62250 160.644 6.16E-03 1.51E-01 -6.26E-02 -7.55E-02 1.80E-01
172 singlet -67.775812 7.73 62337 160.421 3.75E-03 4.24E-02 -1.20E-01 -5.85E-02 1.40E-01
173 singlet -67.775265 7.74 62457 160.113 5.17E-03 -1.33E-01 -9.66E-02 1.07E-02 1.65E-01
174 singlet -67.774976 7.75 62520 159.950 7.67E-03 -3.46E-02 -1.35E-01 1.44E-01 2.01E-01
175 singlet -67.774598 7.76 62603 159.739 9.14E-02 2.98E-01 6.20E-01 -7.90E-02 6.93E-01
176 singlet -67.774310 7.77 62666 159.577 5.17E-03 -9.37E-02 1.31E-01 3.25E-02 1.64E-01
177 singlet -67.774101 7.78 62712 159.460 2.39E-02 -3.26E-01 -1.36E-01 -2.52E-02 3.54E-01
178 singlet -67.773885 7.78 62759 159.340 5.47E-03 -4.00E-02 -7.93E-02 1.44E-01 1.69E-01
179 singlet -67.773842 7.78 62769 159.316 1.59E-02 2.75E-01 -8.20E-02 -3.20E-02 2.89E-01
180 singlet -67.773431 7.79 62859 159.088 1.83E-02 -1.75E-01 1.97E-01 -1.63E-01 3.10E-01
181 singlet -67.772809 7.81 62996 158.743 3.84E-02 4.10E-01 1.10E-01 -1.42E-01 4.48E-01
182 singlet -67.772764 7.81 63006 158.718 1.08E-02 -1.51E-01 6.74E-02 1.70E-01 2.37E-01
183 singlet -67.772579 7.82 63046 158.616 2.75E-03 -5.41E-02 1.05E-01 1.63E-02 1.19E-01
184 singlet -67.772528 7.82 63057 158.587 6.03E-03 -1.05E-01 1.41E-01 1.90E-02 1.77E-01
185 singlet -67.771634 7.84 63254 158.095 4.40E-02 4.29E-01 -1.04E-01 1.85E-01 4.79E-01
186 singlet -67.771572 7.84 63267 158.062 4.52E-02 -4.17E-01 2.45E-01 2.80E-02 4.85E-01
187 singlet -67.771107 7.86 63369 157.807 3.03E-03 -1.00E-01 -5.26E-02 5.38E-02 1.25E-01
188 singlet -67.770846 7.86 63427 157.664 1.09E-02 1.12E-01 1.38E-01 1.58E-01 2.38E-01
189 singlet -67.770625 7.87 63475 157.544 1.56E-02 1.94E-01 -6.57E-03 2.07E-01 2.84E-01
190 singlet -67.770308 7.88 63545 157.372 8.97E-04 -1.12E-02 -2.23E-02 6.34E-02 6.81E-02
191 singlet -67.770276 7.88 63552 157.354 7.19E-03 -2.70E-04 -1.02E-01 -1.63E-01 1.93E-01
192 singlet -67.769523 7.90 63717 156.946 4.75E-03 1.51E-01 -4.62E-03 4.03E-02 1.56E-01
193 singlet -67.769237 7.91 63780 156.792 5.17E-03 -1.14E-01 -9.77E-02 -6.40E-02 1.63E-01
194 singlet -67.768867 7.92 63861 156.592 1.17E-02 2.30E-01 -8.39E-02 5.59E-04 2.45E-01
195 singlet -67.768635 7.92 63912 156.468 2.67E-02 2.92E-01 6.05E-02 -2.20E-01 3.71E-01
196 singlet -67.768072 7.94 64035 156.166 1.01E-02 1.03E-01 1.35E-01 1.52E-01 2.28E-01
197 singlet -67.767911 7.94 64071 156.079 3.80E-02 -4.38E-01 3.98E-03 -5.39E-02 4.41E-01
198 singlet -67.767654 7.95 64127 155.942 3.98E-03 1.17E-01 -4.66E-02 6.74E-02 1.43E-01
199 singlet -67.767002 7.97 64270 155.595 4.24E-03 -2.09E-03 -1.47E-01 9.67E-03 1.47E-01
200 singlet -67.766929 7.97 64286 155.556 8.93E-03 -3.58E-02 -7.39E-02 1.97E-01 2.13E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.97Osc. strength : 2.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 95a -1.1667 2.07
90a -6.8423 94a -1.3449 11.9
90a -6.8423 95a -1.1667 13.98
90a -6.8423 96a -1.0850 4.86
91a -6.8037 94a -1.3449 40.74
91a -6.8037 95a -1.1667 15.9
91a -6.8037 96a -1.0850 5.52

2 singlet∆E (eV): 3.97Osc. strength : 6.96E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 94a -1.3449 4.91
90a -6.8423 94a -1.3449 46.87
90a -6.8423 95a -1.1667 8.9
90a -6.8423 96a -1.0850 3.17
91a -6.8037 94a -1.3449 5.86
91a -6.8037 95a -1.1667 20.24
91a -6.8037 96a -1.0850 6.98

3 singlet∆E (eV): 4.31Osc. strength : 1.74E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 94a -1.3449 1.4
93a -6.3460 94a -1.3449 90.03
93a -6.3460 95a -1.1667 3.03
93a -6.3460 96a -1.0850 2.23

4 singlet∆E (eV): 4.38Osc. strength : 6.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5052 94a -1.3449 3.05
92a -6.5052 95a -1.1667 1.1
93a -6.3460 94a -1.3449 4.97
93a -6.3460 95a -1.1667 35.98
93a -6.3460 96a -1.0850 50.73

5 singlet∆E (eV): 4.48Osc. strength : 1.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 94a -1.3449 1.22
92a -6.5052 94a -1.3449 88.91
92a -6.5052 97a -0.8046 1.05
93a -6.3460 96a -1.0850 4.44

6 singlet∆E (eV): 4.52Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.5052 95a -1.1667 40.38
92a -6.5052 96a -1.0850 44.99
93a -6.3460 95a -1.1667 2.22
93a -6.3460 96a -1.0850 6.98

7 singlet∆E (eV): 4.58Osc. strength : 5.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 94a -1.3449 2.16
92a -6.5052 94a -1.3449 1.02
92a -6.5052 96a -1.0850 11.92
93a -6.3460 95a -1.1667 50.39
93a -6.3460 96a -1.0850 29.53

8 singlet∆E (eV): 4.71Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 96a -1.0850 1.12
89a -6.8698 96a -1.0850 3.31
92a -6.5052 95a -1.1667 3.21
92a -6.5052 96a -1.0850 1.17
92a -6.5052 97a -0.8046 2.86
93a -6.3460 95a -1.1667 1.25
93a -6.3460 96a -1.0850 1.15
93a -6.3460 97a -0.8046 78.49

9 singlet∆E (eV): 4.74Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 95a -1.1667 1.13
89a -6.8698 94a -1.3449 3.92
92a -6.5052 95a -1.1667 47.74
92a -6.5052 96a -1.0850 34.65
93a -6.3460 95a -1.1667 1.42
93a -6.3460 97a -0.8046 4.74

10 singlet∆E (eV): 4.80Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 97a -0.8046 1.89
89a -6.8698 95a -1.1667 4.63
89a -6.8698 96a -1.0850 12.57
90a -6.8423 95a -1.1667 2.21
90a -6.8423 96a -1.0850 6.47
91a -6.8037 95a -1.1667 4.05
91a -6.8037 96a -1.0850 11.31
91a -6.8037 97a -0.8046 4.15
92a -6.5052 97a -0.8046 44.88

11 singlet∆E (eV): 4.85Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 97a -0.8046 1.55
90a -6.8423 95a -1.1667 8.14
90a -6.8423 96a -1.0850 22.69
90a -6.8423 97a -0.8046 12.89
91a -6.8037 95a -1.1667 10.63
91a -6.8037 96a -1.0850 33.06
91a -6.8037 97a -0.8046 4.9
92a -6.5052 97a -0.8046 2.24

12 singlet∆E (eV): 4.87Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 95a -1.1667 3.82
89a -6.8698 96a -1.0850 12.05
90a -6.8423 95a -1.1667 9.38
90a -6.8423 96a -1.0850 25.93
90a -6.8423 97a -0.8046 5.03
91a -6.8037 95a -1.1667 2.67
91a -6.8037 96a -1.0850 9.85
91a -6.8037 97a -0.8046 15.99
92a -6.5052 97a -0.8046 10.39
93a -6.3460 97a -0.8046 1.67

13 singlet∆E (eV): 4.89Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 95a -1.1667 6.13
89a -6.8698 96a -1.0850 2.66
89a -6.8698 99a -0.5305 3.78
92a -6.5052 98a -0.6689 10.03
93a -6.3460 98a -0.6689 69.49
93a -6.3460 99a -0.5305 1.82

14 singlet∆E (eV): 4.94Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 95a -1.1667 1.24
87a -7.7270 96a -1.0850 1.16
88a -7.4006 97a -0.8046 1.27
89a -6.8698 95a -1.1667 21.23
89a -6.8698 96a -1.0850 25.08
90a -6.8423 95a -1.1667 1.72
90a -6.8423 96a -1.0850 1.43
92a -6.5052 97a -0.8046 30.09
92a -6.5052 98a -0.6689 1.82
93a -6.3460 97a -0.8046 4.88

15 singlet∆E (eV): 5.02Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 94a -1.3449 2.89
88a -7.4006 96a -1.0850 2.68
89a -6.8698 94a -1.3449 63.76
89a -6.8698 97a -0.8046 4.17
90a -6.8423 94a -1.3449 6.24
92a -6.5052 95a -1.1667 1.64
93a -6.3460 99a -0.5305 4.37

16 singlet∆E (eV): 5.04Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 94a -1.3449 2.98
89a -6.8698 98a -0.6689 10.69
92a -6.5052 98a -0.6689 8.84
92a -6.5052 99a -0.5305 15.83
93a -6.3460 99a -0.5305 53.97

17 singlet∆E (eV): 5.10Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 95a -1.1667 2.82
90a -6.8423 94a -1.3449 2.25
90a -6.8423 95a -1.1667 1.12
91a -6.8037 94a -1.3449 44.15
91a -6.8037 95a -1.1667 36.39
91a -6.8037 96a -1.0850 4.46
91a -6.8037 97a -0.8046 1.16
91a -6.8037 98a -0.6689 2.18
91a -6.8037 99a -0.5305 1.07

18 singlet∆E (eV): 5.13Osc. strength : 1.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 96a -1.0850 1.34
89a -6.8698 95a -1.1667 32.54
89a -6.8698 96a -1.0850 24.47
89a -6.8698 97a -0.8046 2.09
90a -6.8423 94a -1.3449 1.79
90a -6.8423 95a -1.1667 14.04
90a -6.8423 96a -1.0850 5.25
90a -6.8423 98a -0.6689 1.08
92a -6.5052 98a -0.6689 2.01
93a -6.3460 98a -0.6689 2.63

19 singlet∆E (eV): 5.15Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 95a -1.1667 1.55
88a -7.4006 96a -1.0850 3.58
89a -6.8698 94a -1.3449 5.42
89a -6.8698 95a -1.1667 4.13
89a -6.8698 96a -1.0850 1.66
89a -6.8698 97a -0.8046 32.16
90a -6.8423 97a -0.8046 3.56
91a -6.8037 95a -1.1667 2.12
91a -6.8037 98a -0.6689 1.69
91a -6.8037 99a -0.5305 1.25

20 singlet∆E (eV): 5.16Osc. strength : 8.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 95a -1.1667 2.1
88a -7.4006 96a -1.0850 3.36
89a -6.8698 94a -1.3449 2.54
89a -6.8698 97a -0.8046 27.8
90a -6.8423 95a -1.1667 1.11
90a -6.8423 97a -0.8046 3.42
92a -6.5052 98a -0.6689 33.5
92a -6.5052 99a -0.5305 2.4
93a -6.3460 98a -0.6689 8.29
93a -6.3460 99a -0.5305 8.81

21 singlet∆E (eV): 5.18Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 94a -1.3449 1.36
89a -6.8698 95a -1.1667 11.95
89a -6.8698 96a -1.0850 4.97
89a -6.8698 97a -0.8046 4.48
90a -6.8423 94a -1.3449 26.48
90a -6.8423 95a -1.1667 33.65
90a -6.8423 96a -1.0850 5.87
90a -6.8423 98a -0.6689 1.68
91a -6.8037 94a -1.3449 1.32
91a -6.8037 95a -1.1667 2.7

22 singlet∆E (eV): 5.30Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 94a -1.3449 3.26
89a -6.8698 95a -1.1667 1.68
89a -6.8698 96a -1.0850 1.59
90a -6.8423 98a -0.6689 4.06
91a -6.8037 94a -1.3449 1.76
91a -6.8037 97a -0.8046 1.38
91a -6.8037 98a -0.6689 39.67
91a -6.8037 99a -0.5305 20
91a -6.8037 100a 0.0765 1.79
92a -6.5052 99a -0.5305 12.3

23 singlet∆E (eV): 5.33Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 94a -1.3449 5.45
89a -6.8698 94a -1.3449 1.24
89a -6.8698 98a -0.6689 2.52
89a -6.8698 99a -0.5305 2.3
90a -6.8423 94a -1.3449 1.14
90a -6.8423 95a -1.1667 2.84
90a -6.8423 98a -0.6689 43.07
90a -6.8423 99a -0.5305 25.89
90a -6.8423 100a 0.0765 1.71
91a -6.8037 98a -0.6689 6.15

24 singlet∆E (eV): 5.37Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 98a -0.6689 3.39
91a -6.8037 97a -0.8046 2.74
91a -6.8037 98a -0.6689 7.74
91a -6.8037 99a -0.5305 4.87
92a -6.5052 98a -0.6689 10.81
92a -6.5052 99a -0.5305 52.66
93a -6.3460 99a -0.5305 11.03

25 singlet∆E (eV): 5.39Osc. strength : 7.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 97a -0.8046 1.34
90a -6.8423 96a -1.0850 3.18
91a -6.8037 95a -1.1667 1.25
91a -6.8037 96a -1.0850 20.98
91a -6.8037 97a -0.8046 64.55
91a -6.8037 98a -0.6689 1.93

26 singlet∆E (eV): 5.44Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 94a -1.3449 12.76
89a -6.8698 97a -0.8046 5.76
90a -6.8423 96a -1.0850 16.63
90a -6.8423 97a -0.8046 57.7
91a -6.8037 96a -1.0850 1.8

27 singlet∆E (eV): 5.47Osc. strength : 3.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 94a -1.3449 64.27
89a -6.8698 96a -1.0850 1.39
90a -6.8423 96a -1.0850 1.71
90a -6.8423 97a -0.8046 10.93
90a -6.8423 98a -0.6689 5.69
91a -6.8037 96a -1.0850 1.04
91a -6.8037 98a -0.6689 1.2

28 singlet∆E (eV): 5.50Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 95a -1.1667 2.86
88a -7.4006 99a -0.5305 2.59
89a -6.8698 98a -0.6689 57.21
89a -6.8698 99a -0.5305 1.76
90a -6.8423 98a -0.6689 3.76
92a -6.5052 99a -0.5305 8.88
92a -6.5052 100a 0.0765 2.61
93a -6.3460 99a -0.5305 6.05
93a -6.3460 100a 0.0765 5.54
93a -6.3460 101a 0.1128 2.32

29 singlet∆E (eV): 5.59Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 95a -1.1667 62
88a -7.4006 96a -1.0850 16.15
89a -6.8698 97a -0.8046 8.13
89a -6.8698 98a -0.6689 2.67
90a -6.8423 98a -0.6689 1.18

30 singlet∆E (eV): 5.62Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 98a -0.6689 8.84
89a -6.8698 98a -0.6689 1.95
89a -6.8698 99a -0.5305 60.57
90a -6.8423 99a -0.5305 6.14
92a -6.5052 98a -0.6689 1.4
92a -6.5052 99a -0.5305 2.45
92a -6.5052 101a 0.1128 1.59
93a -6.3460 98a -0.6689 1.61
93a -6.3460 101a 0.1128 1.26
93a -6.3460 103a 0.2888 1.51

31 singlet∆E (eV): 5.65Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 94a -1.3449 1.64
88a -7.4006 96a -1.0850 2.42
92a -6.5052 98a -0.6689 1.51
92a -6.5052 101a 0.1128 20.87
92a -6.5052 103a 0.2888 2.03
93a -6.3460 100a 0.0765 8.13
93a -6.3460 101a 0.1128 53.11
93a -6.3460 102a 0.1674 1.22

32 singlet∆E (eV): 5.66Osc. strength : 7.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 94a -1.3449 22.58
88a -7.4006 95a -1.1667 7.12
88a -7.4006 96a -1.0850 42.63
89a -6.8698 94a -1.3449 1.27
89a -6.8698 97a -0.8046 2.16
91a -6.8037 98a -0.6689 1.22
92a -6.5052 101a 0.1128 1.23
93a -6.3460 101a 0.1128 4.12
93a -6.3460 102a 0.1674 2.83

33 singlet∆E (eV): 5.72Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 96a -1.0850 2.86
88a -7.4006 102a 0.1674 1.62
89a -6.8698 98a -0.6689 3.53
92a -6.5052 100a 0.0765 2.62
92a -6.5052 102a 0.1674 17.87
93a -6.3460 100a 0.0765 13.83
93a -6.3460 101a 0.1128 2.48
93a -6.3460 102a 0.1674 47.56
93a -6.3460 103a 0.2888 2.15

34 singlet∆E (eV): 5.73Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 94a -1.3449 2.6
89a -6.8698 98a -0.6689 5.62
89a -6.8698 99a -0.5305 2.71
92a -6.5052 100a 0.0765 2.88
92a -6.5052 102a 0.1674 3.96
93a -6.3460 100a 0.0765 51.03
93a -6.3460 101a 0.1128 3.3
93a -6.3460 102a 0.1674 18.5

35 singlet∆E (eV): 5.74Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 94a -1.3449 60.45
88a -7.4006 95a -1.1667 12.02
88a -7.4006 96a -1.0850 17.47
89a -6.8698 94a -1.3449 1.35
93a -6.3460 100a 0.0765 2.76

36 singlet∆E (eV): 5.78Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 98a -0.6689 1.59
90a -6.8423 98a -0.6689 4.6
91a -6.8037 98a -0.6689 23.54
91a -6.8037 99a -0.5305 60.22
93a -6.3460 103a 0.2888 1.65

37 singlet∆E (eV): 5.80Osc. strength : 6.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 96a -1.0850 1.69
84a -8.5780 97a -0.8046 4.34
85a -8.5199 96a -1.0850 7.87
87a -7.7270 95a -1.1667 13.03
87a -7.7270 99a -0.5305 1.14
88a -7.4006 97a -0.8046 2.96
88a -7.4006 98a -0.6689 5.65
89a -6.8698 100a 0.0765 5.02
90a -6.8423 98a -0.6689 1.28
90a -6.8423 99a -0.5305 1.06

38 singlet∆E (eV): 5.80Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 94a -1.3449 2.77
84a -8.5780 95a -1.1667 1.5
84a -8.5780 96a -1.0850 12.6
84a -8.5780 97a -0.8046 12.67
85a -8.5199 95a -1.1667 2.25
85a -8.5199 96a -1.0850 20
85a -8.5199 97a -0.8046 1.95
87a -7.7270 95a -1.1667 1.86
88a -7.4006 98a -0.6689 2.38
89a -6.8698 100a 0.0765 1.54

39 singlet∆E (eV): 5.81Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 96a -1.0850 5.68
84a -8.5780 97a -0.8046 4.38
85a -8.5199 96a -1.0850 6.35
85a -8.5199 97a -0.8046 1.15
87a -7.7270 94a -1.3449 1.07
89a -6.8698 98a -0.6689 1.93
89a -6.8698 99a -0.5305 3.72
90a -6.8423 98a -0.6689 19.1
90a -6.8423 99a -0.5305 43.53
91a -6.8037 98a -0.6689 4.01

40 singlet∆E (eV): 5.83Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 95a -1.1667 2.16
84a -8.5780 96a -1.0850 27.65
84a -8.5780 97a -0.8046 2.87
85a -8.5199 94a -1.3449 3.21
85a -8.5199 95a -1.1667 1.35
85a -8.5199 96a -1.0850 16.63
85a -8.5199 97a -0.8046 26.7
86a -8.1100 96a -1.0850 1.3
87a -7.7270 95a -1.1667 3.29
92a -6.5052 101a 0.1128 1.48

41 singlet∆E (eV): 5.84Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 96a -1.0850 2.17
85a -8.5199 96a -1.0850 1.91
85a -8.5199 97a -0.8046 2.54
87a -7.7270 95a -1.1667 46.89
88a -7.4006 97a -0.8046 12.02
89a -6.8698 95a -1.1667 1.34
89a -6.8698 99a -0.5305 2.74
92a -6.5052 101a 0.1128 10.4
93a -6.3460 101a 0.1128 2.81
93a -6.3460 103a 0.2888 4.87

42 singlet∆E (eV): 5.90Osc. strength : 9.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 95a -1.1667 3.14
87a -7.7270 99a -0.5305 1.68
88a -7.4006 98a -0.6689 9.75
88a -7.4006 99a -0.5305 1
89a -6.8698 99a -0.5305 8.26
92a -6.5052 100a 0.0765 41.13
92a -6.5052 101a 0.1128 3.09
92a -6.5052 104a 0.4706 1.45
93a -6.3460 100a 0.0765 2.13
93a -6.3460 101a 0.1128 6.58

43 singlet∆E (eV): 5.93Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 96a -1.0850 28.18
87a -7.7270 99a -0.5305 2.67
88a -7.4006 97a -0.8046 11.11
88a -7.4006 98a -0.6689 16.59
89a -6.8698 99a -0.5305 3.34
89a -6.8698 100a 0.0765 1
92a -6.5052 100a 0.0765 17.01
92a -6.5052 101a 0.1128 3.35
92a -6.5052 102a 0.1674 1.26
92a -6.5052 105a 0.5523 1.19

44 singlet∆E (eV): 5.94Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 95a -1.1667 13.79
87a -7.7270 96a -1.0850 23.59
87a -7.7270 99a -0.5305 1.79
88a -7.4006 94a -1.3449 1.21
88a -7.4006 97a -0.8046 20.61
88a -7.4006 98a -0.6689 10.26
89a -6.8698 96a -1.0850 1.46
89a -6.8698 99a -0.5305 2.48
89a -6.8698 100a 0.0765 1.69
92a -6.5052 100a 0.0765 8.64

45 singlet∆E (eV): 5.98Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 1.14
87a -7.7270 96a -1.0850 7.24
87a -7.7270 98a -0.6689 6.97
88a -7.4006 97a -0.8046 8.09
88a -7.4006 98a -0.6689 1.05
88a -7.4006 99a -0.5305 12.27
89a -6.8698 101a 0.1128 1.48
91a -6.8037 100a 0.0765 1.16
92a -6.5052 101a 0.1128 15.09
93a -6.3460 101a 0.1128 4.03

46 singlet∆E (eV): 6.01Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 98a -0.6689 18.25
88a -7.4006 97a -0.8046 2.84
88a -7.4006 98a -0.6689 2.01
88a -7.4006 99a -0.5305 35.27
89a -6.8698 101a 0.1128 1.36
89a -6.8698 104a 0.4706 1.73
92a -6.5052 100a 0.0765 1.25
92a -6.5052 101a 0.1128 8.12
92a -6.5052 103a 0.2888 2.34
93a -6.3460 100a 0.0765 2.41

47 singlet∆E (eV): 6.03Osc. strength : 7.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 6.7
83a -8.7695 95a -1.1667 5.34
83a -8.7695 96a -1.0850 1.43
84a -8.5780 94a -1.3449 1.24
84a -8.5780 95a -1.1667 2.4
85a -8.5199 94a -1.3449 7.43
86a -8.1100 94a -1.3449 1.45
87a -7.7270 95a -1.1667 3.01
87a -7.7270 96a -1.0850 12.75
87a -7.7270 97a -0.8046 1.1

48 singlet∆E (eV): 6.08Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 94a -1.3449 1.03
86a -8.1100 94a -1.3449 25.78
87a -7.7270 97a -0.8046 1.03
87a -7.7270 98a -0.6689 1.51
88a -7.4006 98a -0.6689 9.19
88a -7.4006 99a -0.5305 2
89a -6.8698 100a 0.0765 2.17
90a -6.8423 100a 0.0765 3.3
91a -6.8037 100a 0.0765 3.03
91a -6.8037 103a 0.2888 1.57

49 singlet∆E (eV): 6.08Osc. strength : 8.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 94a -1.3449 1.35
86a -8.1100 94a -1.3449 50.55
87a -7.7270 98a -0.6689 1.35
88a -7.4006 98a -0.6689 6.04
88a -7.4006 99a -0.5305 1.9
89a -6.8698 100a 0.0765 2.67
91a -6.8037 100a 0.0765 2.61
92a -6.5052 103a 0.2888 1.88
93a -6.3460 104a 0.4706 15.57

50 singlet∆E (eV): 6.10Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 94a -1.3449 1.41
87a -7.7270 97a -0.8046 16.09
88a -7.4006 98a -0.6689 1.4
89a -6.8698 100a 0.0765 2.24
90a -6.8423 100a 0.0765 7.74
91a -6.8037 98a -0.6689 1.63
91a -6.8037 100a 0.0765 16.04
91a -6.8037 101a 0.1128 2.32
91a -6.8037 103a 0.2888 10.85
91a -6.8037 104a 0.4706 1.83

51 singlet∆E (eV): 6.12Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5199 94a -1.3449 2.2
86a -8.1100 94a -1.3449 2.1
90a -6.8423 98a -0.6689 1.1
90a -6.8423 100a 0.0765 6.89
90a -6.8423 101a 0.1128 3.07
90a -6.8423 103a 0.2888 4.39
90a -6.8423 104a 0.4706 1.5
91a -6.8037 100a 0.0765 20.01
91a -6.8037 103a 0.2888 4.3
92a -6.5052 103a 0.2888 13.79

52 singlet∆E (eV): 6.13Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 2.4
84a -8.5780 94a -1.3449 10.38
85a -8.5199 94a -1.3449 2.79
85a -8.5199 95a -1.1667 10.22
87a -7.7270 96a -1.0850 1.1
87a -7.7270 97a -0.8046 28.5
88a -7.4006 98a -0.6689 1.64
90a -6.8423 100a 0.0765 4.09
90a -6.8423 103a 0.2888 1.51
91a -6.8037 100a 0.0765 4.47

53 singlet∆E (eV): 6.14Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 94a -1.3449 6.95
85a -8.5199 95a -1.1667 4.23
86a -8.1100 94a -1.3449 1.56
87a -7.7270 97a -0.8046 5.39
89a -6.8698 102a 0.1674 1.79
90a -6.8423 98a -0.6689 1.21
90a -6.8423 100a 0.0765 29.18
90a -6.8423 101a 0.1128 3.22
90a -6.8423 103a 0.2888 3.83
90a -6.8423 104a 0.4706 1.79

54 singlet∆E (eV): 6.15Osc. strength : 7.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5199 95a -1.1667 1.28
86a -8.1100 95a -1.1667 6.5
86a -8.1100 96a -1.0850 1.31
87a -7.7270 97a -0.8046 1.87
87a -7.7270 102a 0.1674 1.41
89a -6.8698 100a 0.0765 2.13
89a -6.8698 102a 0.1674 17.23
90a -6.8423 100a 0.0765 1.23
90a -6.8423 102a 0.1674 2.57
92a -6.5052 100a 0.0765 1.41

55 singlet∆E (eV): 6.16Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 4.07
83a -8.7695 95a -1.1667 1.43
84a -8.5780 94a -1.3449 2.5
84a -8.5780 95a -1.1667 21.74
85a -8.5199 94a -1.3449 45.83
85a -8.5199 97a -0.8046 1.69
86a -8.1100 95a -1.1667 4.21
86a -8.1100 96a -1.0850 1.22
87a -7.7270 96a -1.0850 3.2
88a -7.4006 97a -0.8046 2.95

56 singlet∆E (eV): 6.18Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 1.93
84a -8.5780 94a -1.3449 13.05
85a -8.5199 95a -1.1667 6.24
86a -8.1100 95a -1.1667 30.4
86a -8.1100 96a -1.0850 17.37
87a -7.7270 97a -0.8046 17.59
89a -6.8698 102a 0.1674 2.71

57 singlet∆E (eV): 6.20Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 95a -1.1667 1.25
86a -8.1100 96a -1.0850 1.75
89a -6.8698 100a 0.0765 5.99
91a -6.8037 100a 0.0765 4.92
91a -6.8037 103a 0.2888 2.97
92a -6.5052 100a 0.0765 2.84
92a -6.5052 103a 0.2888 16.29
92a -6.5052 104a 0.4706 2.71
92a -6.5052 105a 0.5523 3.62
93a -6.3460 103a 0.2888 1.25

58 singlet∆E (eV): 6.21Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 1.18
84a -8.5780 94a -1.3449 18.35
85a -8.5199 94a -1.3449 1.9
85a -8.5199 95a -1.1667 14.4
86a -8.1100 94a -1.3449 11.39
86a -8.1100 95a -1.1667 17.59
86a -8.1100 96a -1.0850 11.42
87a -7.7270 97a -0.8046 7.88
89a -6.8698 102a 0.1674 1.24
92a -6.5052 102a 0.1674 2.32

59 singlet∆E (eV): 6.22Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 95a -1.1667 1.28
86a -8.1100 96a -1.0850 2.12
87a -7.7270 97a -0.8046 1.29
89a -6.8698 100a 0.0765 9.62
89a -6.8698 102a 0.1674 2.33
92a -6.5052 103a 0.2888 2.89
92a -6.5052 104a 0.4706 7.09
92a -6.5052 105a 0.5523 9.95
92a -6.5052 106a 0.6569 7.02
93a -6.3460 101a 0.1128 1.12

60 singlet∆E (eV): 6.26Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 98a -0.6689 1.48
89a -6.8698 101a 0.1128 17.4
89a -6.8698 103a 0.2888 3.05
89a -6.8698 106a 0.6569 1.49
90a -6.8423 101a 0.1128 2.35
92a -6.5052 102a 0.1674 1.01
92a -6.5052 104a 0.4706 19.3
92a -6.5052 105a 0.5523 24.08
92a -6.5052 106a 0.6569 1.05
92a -6.5052 107a 0.7117 1.33

61 singlet∆E (eV): 6.31Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 100a 0.0765 2.49
89a -6.8698 101a 0.1128 5.97
89a -6.8698 108a 0.9478 1.14
90a -6.8423 101a 0.1128 1.31
92a -6.5052 100a 0.0765 1.83
92a -6.5052 103a 0.2888 2.67
92a -6.5052 107a 0.7117 5.05
93a -6.3460 104a 0.4706 6.95
93a -6.3460 106a 0.6569 51.73
93a -6.3460 107a 0.7117 9.09

62 singlet∆E (eV): 6.35Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 102a 0.1674 1.16
88a -7.4006 99a -0.5305 3.53
89a -6.8698 100a 0.0765 8.28
89a -6.8698 101a 0.1128 7.37
89a -6.8698 102a 0.1674 13.9
90a -6.8423 102a 0.1674 2.01
91a -6.8037 102a 0.1674 5.17
92a -6.5052 102a 0.1674 4.45
92a -6.5052 104a 0.4706 22.84
92a -6.5052 105a 0.5523 7.71

63 singlet∆E (eV): 6.36Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 95a -1.1667 10.59
86a -8.1100 96a -1.0850 19.43
87a -7.7270 98a -0.6689 5.1
88a -7.4006 99a -0.5305 4.06
88a -7.4006 100a 0.0765 2.84
89a -6.8698 100a 0.0765 6.88
89a -6.8698 102a 0.1674 9.77
89a -6.8698 103a 0.2888 9.92
90a -6.8423 100a 0.0765 1.24
90a -6.8423 102a 0.1674 1.62

64 singlet∆E (eV): 6.36Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 95a -1.1667 8.41
86a -8.1100 96a -1.0850 18.53
87a -7.7270 98a -0.6689 9.81
88a -7.4006 99a -0.5305 2.98
88a -7.4006 100a 0.0765 2.48
89a -6.8698 101a 0.1128 2.22
89a -6.8698 103a 0.2888 12.6
90a -6.8423 103a 0.2888 1.13
91a -6.8037 102a 0.1674 1.76
92a -6.5052 102a 0.1674 2.24

65 singlet∆E (eV): 6.37Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 95a -1.1667 14.55
86a -8.1100 96a -1.0850 17.55
86a -8.1100 97a -0.8046 1.06
89a -6.8698 100a 0.0765 4.29
89a -6.8698 102a 0.1674 13.94
90a -6.8423 102a 0.1674 2.33
91a -6.8037 102a 0.1674 11.23
92a -6.5052 102a 0.1674 4.59
92a -6.5052 103a 0.2888 1.01
92a -6.5052 104a 0.4706 11.09

66 singlet∆E (eV): 6.39Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 98a -0.6689 12.4
88a -7.4006 99a -0.5305 8.93
88a -7.4006 100a 0.0765 1.16
89a -6.8698 100a 0.0765 12.35
90a -6.8423 100a 0.0765 5.04
90a -6.8423 101a 0.1128 2.47
90a -6.8423 105a 0.5523 1.48
91a -6.8037 100a 0.0765 2.37
91a -6.8037 101a 0.1128 15.99
91a -6.8037 103a 0.2888 1.8

67 singlet∆E (eV): 6.40Osc. strength : 8.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 98a -0.6689 6.82
88a -7.4006 99a -0.5305 5.35
89a -6.8698 100a 0.0765 7.38
90a -6.8423 100a 0.0765 1.22
90a -6.8423 101a 0.1128 11.22
90a -6.8423 102a 0.1674 1.81
90a -6.8423 105a 0.5523 4.69
91a -6.8037 101a 0.1128 26.75
91a -6.8037 102a 0.1674 9.13
91a -6.8037 103a 0.2888 2.43

68 singlet∆E (eV): 6.41Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 98a -0.6689 9.1
88a -7.4006 99a -0.5305 4.53
89a -6.8698 103a 0.2888 3.21
90a -6.8423 100a 0.0765 1.72
90a -6.8423 101a 0.1128 29.66
90a -6.8423 102a 0.1674 4.14
90a -6.8423 105a 0.5523 5.78
91a -6.8037 100a 0.0765 3.74
91a -6.8037 101a 0.1128 6.44
91a -6.8037 103a 0.2888 3.78

69 singlet∆E (eV): 6.42Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 98a -0.6689 11.41
87a -7.7270 99a -0.5305 1.47
88a -7.4006 99a -0.5305 5.12
89a -6.8698 100a 0.0765 3.78
89a -6.8698 101a 0.1128 5.24
89a -6.8698 103a 0.2888 9.68
90a -6.8423 101a 0.1128 9.6
90a -6.8423 102a 0.1674 1.24
90a -6.8423 105a 0.5523 1.66
91a -6.8037 100a 0.0765 1.49

70 singlet∆E (eV): 6.44Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 100a 0.0765 1.33
89a -6.8698 102a 0.1674 13.33
91a -6.8037 101a 0.1128 5.29
91a -6.8037 102a 0.1674 59.6
91a -6.8037 103a 0.2888 2.29
92a -6.5052 102a 0.1674 3.58
92a -6.5052 106a 0.6569 1.31
92a -6.5052 107a 0.7117 1.85
93a -6.3460 102a 0.1674 1.66

71 singlet∆E (eV): 6.47Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 3.19
86a -8.1100 97a -0.8046 1.22
87a -7.7270 98a -0.6689 2.38
87a -7.7270 99a -0.5305 19.27
88a -7.4006 98a -0.6689 2.38
88a -7.4006 103a 0.2888 1.12
89a -6.8698 101a 0.1128 6.93
90a -6.8423 101a 0.1128 1.12
92a -6.5052 105a 0.5523 2.71
92a -6.5052 106a 0.6569 35.41

72 singlet∆E (eV): 6.49Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 99a -0.5305 44.35
88a -7.4006 98a -0.6689 5.8
89a -6.8698 101a 0.1128 4.58
90a -6.8423 101a 0.1128 2.52
90a -6.8423 102a 0.1674 7.89
90a -6.8423 103a 0.2888 2.5
90a -6.8423 104a 0.4706 1.28
92a -6.5052 105a 0.5523 2.23
92a -6.5052 106a 0.6569 9.94
93a -6.3460 106a 0.6569 1.29

73 singlet∆E (eV): 6.49Osc. strength : 3.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 1.52
87a -7.7270 99a -0.5305 6.99
89a -6.8698 102a 0.1674 6.02
90a -6.8423 100a 0.0765 1.22
90a -6.8423 101a 0.1128 6.87
90a -6.8423 102a 0.1674 45.01
90a -6.8423 103a 0.2888 14.72
90a -6.8423 107a 0.7117 2.24
92a -6.5052 106a 0.6569 3.88

74 singlet∆E (eV): 6.51Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 6.02
85a -8.5199 95a -1.1667 1.75
86a -8.1100 97a -0.8046 47.53
89a -6.8698 100a 0.0765 1.17
89a -6.8698 101a 0.1128 13.11
89a -6.8698 103a 0.2888 6.99
89a -6.8698 107a 0.7117 1.64
90a -6.8423 102a 0.1674 2.03
92a -6.5052 105a 0.5523 3.75
92a -6.5052 107a 0.7117 1.27

75 singlet∆E (eV): 6.52Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 97a -0.8046 26.97
89a -6.8698 100a 0.0765 1.38
89a -6.8698 101a 0.1128 10.96
89a -6.8698 103a 0.2888 15.24
89a -6.8698 105a 0.5523 1.2
89a -6.8698 107a 0.7117 3.17
90a -6.8423 102a 0.1674 2.13
90a -6.8423 103a 0.2888 1.8
91a -6.8037 103a 0.2888 1.56
92a -6.5052 102a 0.1674 1.46

76 singlet∆E (eV): 6.53Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 97a -0.8046 1.31
89a -6.8698 101a 0.1128 1.67
90a -6.8423 101a 0.1128 2.4
90a -6.8423 103a 0.2888 1.25
91a -6.8037 100a 0.0765 12.01
91a -6.8037 101a 0.1128 14.37
91a -6.8037 102a 0.1674 4.14
91a -6.8037 103a 0.2888 43.99
91a -6.8037 105a 0.5523 5.11
91a -6.8037 107a 0.7117 1.83

77 singlet∆E (eV): 6.55Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 5.39
84a -8.5780 94a -1.3449 4.92
84a -8.5780 95a -1.1667 2.79
84a -8.5780 97a -0.8046 2.72
85a -8.5199 94a -1.3449 3.46
85a -8.5199 95a -1.1667 12.09
85a -8.5199 97a -0.8046 2.07
86a -8.1100 97a -0.8046 6.95
88a -7.4006 100a 0.0765 1.77
89a -6.8698 101a 0.1128 2.27

78 singlet∆E (eV): 6.56Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 94a -1.3449 5.39
84a -8.5780 95a -1.1667 2.61
84a -8.5780 97a -0.8046 2.42
85a -8.5199 94a -1.3449 3.5
85a -8.5199 95a -1.1667 12.96
85a -8.5199 97a -0.8046 1.9
87a -7.7270 98a -0.6689 1.82
87a -7.7270 99a -0.5305 1.92
88a -7.4006 100a 0.0765 3.53
89a -6.8698 102a 0.1674 1.14

79 singlet∆E (eV): 6.57Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 94a -1.3449 3.91
84a -8.5780 95a -1.1667 4.82
84a -8.5780 97a -0.8046 1.45
85a -8.5199 94a -1.3449 4.15
85a -8.5199 95a -1.1667 9.69
85a -8.5199 97a -0.8046 2.47
89a -6.8698 101a 0.1128 1.97
89a -6.8698 104a 0.4706 5.92
89a -6.8698 106a 0.6569 2.22
89a -6.8698 107a 0.7117 1.34

80 singlet∆E (eV): 6.57Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 99a -0.5305 1.81
88a -7.4006 100a 0.0765 1.75
89a -6.8698 103a 0.2888 2.29
89a -6.8698 104a 0.4706 11.91
90a -6.8423 100a 0.0765 2.53
90a -6.8423 102a 0.1674 12.7
90a -6.8423 103a 0.2888 29.31
90a -6.8423 104a 0.4706 1.28
90a -6.8423 107a 0.7117 2.27
91a -6.8037 104a 0.4706 1.06

81 singlet∆E (eV): 6.61Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 13.7
84a -8.5780 95a -1.1667 11.64
85a -8.5199 94a -1.3449 3.9
85a -8.5199 97a -0.8046 2.88
86a -8.1100 97a -0.8046 2.05
87a -7.7270 97a -0.8046 1.71
89a -6.8698 106a 0.6569 1.81
89a -6.8698 107a 0.7117 1.6
89a -6.8698 111a 1.1138 2.19
90a -6.8423 100a 0.0765 2.14

82 singlet∆E (eV): 6.62Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 4.93
84a -8.5780 94a -1.3449 1.63
84a -8.5780 95a -1.1667 16.25
84a -8.5780 97a -0.8046 1.67
85a -8.5199 94a -1.3449 2.85
85a -8.5199 95a -1.1667 1.38
85a -8.5199 97a -0.8046 3.27
87a -7.7270 97a -0.8046 1.13
88a -7.4006 100a 0.0765 2.39
89a -6.8698 103a 0.2888 1.17

83 singlet∆E (eV): 6.64Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 9.61
84a -8.5780 94a -1.3449 10.21
84a -8.5780 95a -1.1667 22.55
84a -8.5780 97a -0.8046 5.2
85a -8.5199 94a -1.3449 2.25
85a -8.5199 95a -1.1667 10.86
85a -8.5199 97a -0.8046 3.81
87a -7.7270 97a -0.8046 1.15
89a -6.8698 104a 0.4706 3.75
89a -6.8698 105a 0.5523 1.43

84 singlet∆E (eV): 6.66Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 2.11
86a -8.1100 97a -0.8046 1.53
86a -8.1100 102a 0.1674 1.61
88a -7.4006 100a 0.0765 3.4
89a -6.8698 104a 0.4706 3.26
89a -6.8698 105a 0.5523 2.74
89a -6.8698 109a 1.0395 1.92
91a -6.8037 100a 0.0765 2.9
91a -6.8037 101a 0.1128 1.49
91a -6.8037 104a 0.4706 14.73

85 singlet∆E (eV): 6.66Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 4.53
88a -7.4006 101a 0.1128 1.19
89a -6.8698 105a 0.5523 3.11
89a -6.8698 107a 0.7117 1.96
89a -6.8698 110a 1.0828 1.06
89a -6.8698 111a 1.1138 1.65
90a -6.8423 104a 0.4706 3.21
90a -6.8423 110a 1.0828 1.67
91a -6.8037 100a 0.0765 1.11
91a -6.8037 104a 0.4706 8.24

86 singlet∆E (eV): 6.68Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 104a 0.4706 3.22
89a -6.8698 107a 0.7117 1.52
89a -6.8698 108a 0.9478 1.02
89a -6.8698 110a 1.0828 4.33
90a -6.8423 100a 0.0765 1.56
90a -6.8423 103a 0.2888 1.04
90a -6.8423 104a 0.4706 17.85
90a -6.8423 106a 0.6569 2.97
90a -6.8423 107a 0.7117 1.57
90a -6.8423 108a 0.9478 5.93

87 singlet∆E (eV): 6.69Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 11.57
86a -8.1100 97a -0.8046 1.07
87a -7.7270 97a -0.8046 1.6
89a -6.8698 103a 0.2888 1.84
90a -6.8423 101a 0.1128 1.36
90a -6.8423 103a 0.2888 1.08
90a -6.8423 104a 0.4706 3.69
90a -6.8423 106a 0.6569 1.55
90a -6.8423 107a 0.7117 2.02
90a -6.8423 108a 0.9478 6.73

88 singlet∆E (eV): 6.70Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 103a 0.2888 1.04
88a -7.4006 100a 0.0765 6.3
88a -7.4006 101a 0.1128 1.32
89a -6.8698 103a 0.2888 6.88
89a -6.8698 107a 0.7117 1.48
89a -6.8698 110a 1.0828 5.34
89a -6.8698 111a 1.1138 3.46
90a -6.8423 110a 1.0828 1.16
92a -6.5052 109a 1.0395 2.35
92a -6.5052 110a 1.0828 14.28

89 singlet∆E (eV): 6.72Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 104a 0.4706 3.06
90a -6.8423 104a 0.4706 2.31
90a -6.8423 111a 1.1138 1.21
91a -6.8037 100a 0.0765 6.45
91a -6.8037 101a 0.1128 3.12
91a -6.8037 102a 0.1674 1.56
91a -6.8037 103a 0.2888 1.46
91a -6.8037 104a 0.4706 26.88
91a -6.8037 106a 0.6569 2.25
91a -6.8037 107a 0.7117 3.56

90 singlet∆E (eV): 6.73Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 94a -1.3449 2.94
89a -6.8698 100a 0.0765 1.07
89a -6.8698 104a 0.4706 1.8
89a -6.8698 110a 1.0828 1.14
90a -6.8423 100a 0.0765 12.48
90a -6.8423 101a 0.1128 2.42
90a -6.8423 103a 0.2888 2.35
90a -6.8423 104a 0.4706 20.25
90a -6.8423 105a 0.5523 16.92
90a -6.8423 106a 0.6569 4.02

91 singlet∆E (eV): 6.76Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 98a -0.6689 4.07
88a -7.4006 100a 0.0765 1.68
88a -7.4006 101a 0.1128 1.83
89a -6.8698 104a 0.4706 4.02
89a -6.8698 105a 0.5523 16.46
89a -6.8698 106a 0.6569 2.21
90a -6.8423 104a 0.4706 1.66
90a -6.8423 105a 0.5523 1.57
90a -6.8423 110a 1.0828 2.97
91a -6.8037 107a 0.7117 2.17

92 singlet∆E (eV): 6.77Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 1.28
86a -8.1100 98a -0.6689 18.15
86a -8.1100 102a 0.1674 3.85
87a -7.7270 100a 0.0765 1.91
88a -7.4006 100a 0.0765 6.23
88a -7.4006 103a 0.2888 2.91
89a -6.8698 104a 0.4706 4.36
89a -6.8698 107a 0.7117 1.05
92a -6.5052 105a 0.5523 1.2
92a -6.5052 107a 0.7117 1.79

93 singlet∆E (eV): 6.78Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 96a -1.0850 1.24
84a -8.5780 94a -1.3449 1.58
84a -8.5780 95a -1.1667 1.39
84a -8.5780 96a -1.0850 20.17
84a -8.5780 97a -0.8046 11.72
85a -8.5199 94a -1.3449 6.05
85a -8.5199 96a -1.0850 20.94
85a -8.5199 97a -0.8046 31.05

94 singlet∆E (eV): 6.79Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 1.28
83a -8.7695 96a -1.0850 1.63
86a -8.1100 98a -0.6689 2.96
86a -8.1100 99a -0.5305 1.38
86a -8.1100 102a 0.1674 2.49
87a -7.7270 100a 0.0765 1.75
88a -7.4006 100a 0.0765 12.28
88a -7.4006 101a 0.1128 8.7
89a -6.8698 103a 0.2888 1.25
89a -6.8698 104a 0.4706 4.29

95 singlet∆E (eV): 6.80Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 98a -0.6689 14.35
88a -7.4006 101a 0.1128 2.08
88a -7.4006 103a 0.2888 1.58
89a -6.8698 110a 1.0828 1.64
90a -6.8423 101a 0.1128 3.11
90a -6.8423 103a 0.2888 1.88
90a -6.8423 104a 0.4706 8.48
90a -6.8423 105a 0.5523 12.28
90a -6.8423 106a 0.6569 6.41
90a -6.8423 107a 0.7117 1.93

96 singlet∆E (eV): 6.81Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 98a -0.6689 26.23
86a -8.1100 99a -0.5305 2.34
86a -8.1100 101a 0.1128 1
87a -7.7270 100a 0.0765 1.66
88a -7.4006 101a 0.1128 4.37
88a -7.4006 103a 0.2888 3.05
89a -6.8698 104a 0.4706 3.87
89a -6.8698 105a 0.5523 1.03
89a -6.8698 106a 0.6569 1.97
90a -6.8423 101a 0.1128 1.74

97 singlet∆E (eV): 6.83Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 2.19
86a -8.1100 98a -0.6689 4.16
86a -8.1100 99a -0.5305 2.32
87a -7.7270 99a -0.5305 1.18
87a -7.7270 100a 0.0765 6.73
87a -7.7270 103a 0.2888 1.65
88a -7.4006 100a 0.0765 18.45
88a -7.4006 101a 0.1128 4.07
88a -7.4006 103a 0.2888 15.16
89a -6.8698 104a 0.4706 6.42

98 singlet∆E (eV): 6.83Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 96a -1.0850 2.61
84a -8.5780 94a -1.3449 1.02
84a -8.5780 96a -1.0850 5.09
84a -8.5780 97a -0.8046 11.4
85a -8.5199 96a -1.0850 4.91
85a -8.5199 97a -0.8046 2.41
86a -8.1100 98a -0.6689 1.52
88a -7.4006 102a 0.1674 1.63
89a -6.8698 104a 0.4706 2.31
89a -6.8698 105a 0.5523 12.89

99 singlet∆E (eV): 6.84Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 2.42
83a -8.7695 96a -1.0850 2.96
84a -8.5780 94a -1.3449 1.85
84a -8.5780 96a -1.0850 11.49
84a -8.5780 97a -0.8046 27.35
85a -8.5199 96a -1.0850 11.13
85a -8.5199 97a -0.8046 5.16
89a -6.8698 105a 0.5523 3.9
90a -6.8423 105a 0.5523 1.53
91a -6.8037 101a 0.1128 1.73

100 singlet∆E (eV): 6.84Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 1.8
86a -8.1100 99a -0.5305 1.33
86a -8.1100 102a 0.1674 2.78
88a -7.4006 102a 0.1674 11.17
89a -6.8698 106a 0.6569 3.02
91a -6.8037 101a 0.1128 1.72
91a -6.8037 103a 0.2888 1.46
91a -6.8037 105a 0.5523 18.23
91a -6.8037 106a 0.6569 16.99
91a -6.8037 107a 0.7117 5.11

101 singlet∆E (eV): 6.85Osc. strength : 9.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 20.05
83a -8.7695 96a -1.0850 19.72
84a -8.5780 96a -1.0850 2.96
84a -8.5780 97a -0.8046 2.49
85a -8.5199 97a -0.8046 1.13
86a -8.1100 102a 0.1674 1.2
87a -7.7270 100a 0.0765 1.44
88a -7.4006 101a 0.1128 4.33
88a -7.4006 102a 0.1674 3.6
89a -6.8698 104a 0.4706 1.69

102 singlet∆E (eV): 6.86Osc. strength : 6.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 9.37
83a -8.7695 96a -1.0850 13.3
84a -8.5780 96a -1.0850 1.14
86a -8.1100 98a -0.6689 3.44
86a -8.1100 99a -0.5305 1.44
86a -8.1100 102a 0.1674 1.18
88a -7.4006 100a 0.0765 1.94
88a -7.4006 101a 0.1128 1.38
88a -7.4006 102a 0.1674 15.81
88a -7.4006 103a 0.2888 2.03

103 singlet∆E (eV): 6.88Osc. strength : 8.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 100a 0.0765 2.21
87a -7.7270 102a 0.1674 1.06
88a -7.4006 100a 0.0765 1.73
88a -7.4006 101a 0.1128 1.77
88a -7.4006 102a 0.1674 23.66
89a -6.8698 106a 0.6569 5.16
89a -6.8698 107a 0.7117 6.09
90a -6.8423 105a 0.5523 1.02
91a -6.8037 106a 0.6569 2.09
91a -6.8037 107a 0.7117 4.09

104 singlet∆E (eV): 6.90Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 100a 0.0765 1.01
88a -7.4006 100a 0.0765 2.59
88a -7.4006 102a 0.1674 16.27
88a -7.4006 103a 0.2888 2.06
89a -6.8698 103a 0.2888 1.21
89a -6.8698 104a 0.4706 3.33
89a -6.8698 105a 0.5523 7.88
89a -6.8698 106a 0.6569 1.01
89a -6.8698 107a 0.7117 3.27
90a -6.8423 105a 0.5523 4.21

105 singlet∆E (eV): 6.91Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 1.42
83a -8.7695 96a -1.0850 1.13
86a -8.1100 102a 0.1674 1.73
87a -7.7270 102a 0.1674 1.03
88a -7.4006 100a 0.0765 1.62
88a -7.4006 101a 0.1128 2.01
88a -7.4006 102a 0.1674 9.98
89a -6.8698 106a 0.6569 2.01
89a -6.8698 107a 0.7117 15.62
90a -6.8423 101a 0.1128 1.31

106 singlet∆E (eV): 6.93Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 1.19
83a -8.7695 96a -1.0850 2.41
86a -8.1100 99a -0.5305 3.3
86a -8.1100 102a 0.1674 6.06
87a -7.7270 102a 0.1674 1.96
88a -7.4006 102a 0.1674 1.97
89a -6.8698 105a 0.5523 4.86
90a -6.8423 101a 0.1128 1.81
90a -6.8423 105a 0.5523 4.85
90a -6.8423 106a 0.6569 3.62

107 singlet∆E (eV): 6.94Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 99a -0.5305 3.48
86a -8.1100 102a 0.1674 4.03
88a -7.4006 101a 0.1128 3.82
89a -6.8698 105a 0.5523 1.2
89a -6.8698 106a 0.6569 13.47
89a -6.8698 107a 0.7117 5.33
90a -6.8423 101a 0.1128 1.24
90a -6.8423 105a 0.5523 4.13
90a -6.8423 107a 0.7117 15.45
92a -6.5052 112a 1.2079 12.3

108 singlet∆E (eV): 6.96Osc. strength : 5.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 98a -0.6689 1.13
86a -8.1100 99a -0.5305 2.57
86a -8.1100 102a 0.1674 1.16
87a -7.7270 100a 0.0765 3.37
87a -7.7270 102a 0.1674 1.02
88a -7.4006 101a 0.1128 15.35
88a -7.4006 102a 0.1674 2.28
88a -7.4006 103a 0.2888 2.2
88a -7.4006 104a 0.4706 2.78
89a -6.8698 103a 0.2888 1.03

109 singlet∆E (eV): 6.99Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 2.46
83a -8.7695 95a -1.1667 2.34
83a -8.7695 96a -1.0850 2.21
86a -8.1100 99a -0.5305 1.55
88a -7.4006 101a 0.1128 2.37
89a -6.8698 105a 0.5523 4.72
89a -6.8698 106a 0.6569 1.26
89a -6.8698 107a 0.7117 3.54
91a -6.8037 105a 0.5523 5.79
91a -6.8037 106a 0.6569 10.94

110 singlet∆E (eV): 7.00Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 1.26
89a -6.8698 106a 0.6569 1.8
90a -6.8423 105a 0.5523 3.26
90a -6.8423 106a 0.6569 1.89
91a -6.8037 105a 0.5523 20.55
91a -6.8037 106a 0.6569 24.06
91a -6.8037 107a 0.7117 12.11
92a -6.5052 110a 1.0828 7.07
92a -6.5052 112a 1.2079 1.56
93a -6.3460 108a 0.9478 1.06

111 singlet∆E (eV): 7.00Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 98a -0.6689 3.4
86a -8.1100 99a -0.5305 5.08
87a -7.7270 100a 0.0765 4.71
88a -7.4006 101a 0.1128 12.21
88a -7.4006 103a 0.2888 1.22
88a -7.4006 104a 0.4706 6.57
88a -7.4006 105a 0.5523 1.1
89a -6.8698 105a 0.5523 6.71
89a -6.8698 107a 0.7117 11.98
90a -6.8423 105a 0.5523 1.31

112 singlet∆E (eV): 7.00Osc. strength : 9.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 50.21
82a -8.9752 95a -1.1667 1.58
82a -8.9752 97a -0.8046 1.22
83a -8.7695 94a -1.3449 1.24
83a -8.7695 95a -1.1667 11.96
83a -8.7695 96a -1.0850 5.81
88a -7.4006 103a 0.2888 6.71
89a -6.8698 105a 0.5523 1.24
90a -6.8423 106a 0.6569 1.16
92a -6.5052 110a 1.0828 1.27

113 singlet∆E (eV): 7.02Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 1.16
83a -8.7695 96a -1.0850 1.68
85a -8.5199 98a -0.6689 1.22
86a -8.1100 98a -0.6689 1.58
86a -8.1100 99a -0.5305 10.89
87a -7.7270 100a 0.0765 2.08
89a -6.8698 107a 0.7117 3.07
90a -6.8423 103a 0.2888 3.06
90a -6.8423 104a 0.4706 1.16
90a -6.8423 106a 0.6569 31.81

114 singlet∆E (eV): 7.02Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 1.18
83a -8.7695 96a -1.0850 2.37
86a -8.1100 98a -0.6689 4.16
86a -8.1100 99a -0.5305 33.24
87a -7.7270 100a 0.0765 6.67
88a -7.4006 101a 0.1128 1.56
88a -7.4006 104a 0.4706 3.05
89a -6.8698 106a 0.6569 2.87
90a -6.8423 103a 0.2888 1.79
90a -6.8423 104a 0.4706 1.54

115 singlet∆E (eV): 7.03Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 96a -1.0850 1.28
86a -8.1100 99a -0.5305 6.6
87a -7.7270 100a 0.0765 2.12
88a -7.4006 104a 0.4706 1.16
89a -6.8698 105a 0.5523 2.06
89a -6.8698 106a 0.6569 29.58
89a -6.8698 107a 0.7117 2.43
92a -6.5052 108a 0.9478 2.73
92a -6.5052 109a 1.0395 6.68
92a -6.5052 111a 1.1138 3.06

116 singlet∆E (eV): 7.04Osc. strength : 6.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 95a -1.1667 8.26
83a -8.7695 94a -1.3449 1.48
83a -8.7695 95a -1.1667 2.58
83a -8.7695 96a -1.0850 10.26
83a -8.7695 98a -0.6689 1.16
86a -8.1100 99a -0.5305 9.45
87a -7.7270 100a 0.0765 4.46
87a -7.7270 101a 0.1128 6.7
87a -7.7270 102a 0.1674 1.09
88a -7.4006 100a 0.0765 2.14

117 singlet∆E (eV): 7.06Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 3.19
82a -8.9752 95a -1.1667 51.57
82a -8.9752 96a -1.0850 14.91
83a -8.7695 94a -1.3449 2.49
83a -8.7695 95a -1.1667 1.04
83a -8.7695 96a -1.0850 2.33
84a -8.5780 98a -0.6689 2.43
86a -8.1100 99a -0.5305 1.4
87a -7.7270 101a 0.1128 1.57
88a -7.4006 103a 0.2888 1.45

118 singlet∆E (eV): 7.08Osc. strength : 7.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 1.87
83a -8.7695 95a -1.1667 1.29
83a -8.7695 96a -1.0850 1.29
84a -8.5780 98a -0.6689 3.4
84a -8.5780 100a 0.0765 1.46
85a -8.5199 98a -0.6689 52.51
86a -8.1100 99a -0.5305 2.52
87a -7.7270 101a 0.1128 2.42
87a -7.7270 102a 0.1674 9.85
88a -7.4006 101a 0.1128 1.01

119 singlet∆E (eV): 7.09Osc. strength : 2.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 95a -1.1667 2.84
83a -8.7695 95a -1.1667 6.25
83a -8.7695 96a -1.0850 7.16
83a -8.7695 97a -0.8046 1.39
84a -8.5780 100a 0.0765 1.5
85a -8.5199 98a -0.6689 28.9
87a -7.7270 96a -1.0850 1.31
87a -7.7270 101a 0.1128 2.33
87a -7.7270 102a 0.1674 22.41
88a -7.4006 101a 0.1128 1.46

120 singlet∆E (eV): 7.10Osc. strength : 9.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 95a -1.1667 1.59
83a -8.7695 96a -1.0850 3.39
83a -8.7695 98a -0.6689 1.25
86a -8.1100 102a 0.1674 3.17
87a -7.7270 100a 0.0765 2.54
87a -7.7270 101a 0.1128 13.12
87a -7.7270 102a 0.1674 27.08
87a -7.7270 103a 0.2888 5.77
87a -7.7270 104a 0.4706 1.95
88a -7.4006 103a 0.2888 1.32

121 singlet∆E (eV): 7.13Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 1.37
82a -8.9752 96a -1.0850 31.56
82a -8.9752 99a -0.5305 2.72
83a -8.7695 94a -1.3449 1.1
83a -8.7695 98a -0.6689 10.03
86a -8.1100 99a -0.5305 1.18
87a -7.7270 102a 0.1674 2.54
88a -7.4006 101a 0.1128 1.28
88a -7.4006 103a 0.2888 2.26
88a -7.4006 104a 0.4706 5.79

122 singlet∆E (eV): 7.14Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 96a -1.0850 7.42
84a -8.5780 98a -0.6689 52.4
85a -8.5199 98a -0.6689 3.49
85a -8.5199 99a -0.5305 2.34
85a -8.5199 100a 0.0765 1.87
87a -7.7270 102a 0.1674 1.42
89a -6.8698 108a 0.9478 1.51
89a -6.8698 111a 1.1138 1.57
92a -6.5052 109a 1.0395 1.27
92a -6.5052 111a 1.1138 4.91

123 singlet∆E (eV): 7.14Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 98a -0.6689 15.78
88a -7.4006 103a 0.2888 1.17
88a -7.4006 107a 0.7117 1.32
89a -6.8698 108a 0.9478 8.75
89a -6.8698 111a 1.1138 1.66
92a -6.5052 108a 0.9478 2.03
92a -6.5052 109a 1.0395 5.44
92a -6.5052 111a 1.1138 29.65
92a -6.5052 112a 1.2079 7.53
93a -6.3460 109a 1.0395 1.79

124 singlet∆E (eV): 7.16Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 99a -0.5305 2.43
83a -8.7695 97a -0.8046 1.77
83a -8.7695 98a -0.6689 7.9
84a -8.5780 98a -0.6689 4.54
87a -7.7270 101a 0.1128 1.04
87a -7.7270 102a 0.1674 1.02
87a -7.7270 103a 0.2888 1.96
88a -7.4006 100a 0.0765 2.41
88a -7.4006 106a 0.6569 1.09
88a -7.4006 107a 0.7117 1.45

125 singlet∆E (eV): 7.16Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 3.32
82a -8.9752 96a -1.0850 1.52
83a -8.7695 95a -1.1667 1.5
83a -8.7695 97a -0.8046 1.71
83a -8.7695 98a -0.6689 1.83
88a -7.4006 102a 0.1674 1.23
88a -7.4006 103a 0.2888 8.15
88a -7.4006 105a 0.5523 1.55
88a -7.4006 106a 0.6569 1.81
88a -7.4006 107a 0.7117 6.72

126 singlet∆E (eV): 7.18Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 94a -1.3449 2.15
82a -8.9752 95a -1.1667 2.63
82a -8.9752 96a -1.0850 13.76
83a -8.7695 95a -1.1667 2.78
84a -8.5780 98a -0.6689 1.97
86a -8.1100 99a -0.5305 1.14
86a -8.1100 102a 0.1674 1.72
87a -7.7270 101a 0.1128 22.04
87a -7.7270 102a 0.1674 7.67
87a -7.7270 104a 0.4706 1.06

127 singlet∆E (eV): 7.20Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 95a -1.1667 7.03
82a -8.9752 96a -1.0850 8.38
82a -8.9752 99a -0.5305 5.77
83a -8.7695 94a -1.3449 1.08
83a -8.7695 97a -0.8046 11.57
83a -8.7695 98a -0.6689 29.61
84a -8.5780 98a -0.6689 2.59
85a -8.5199 99a -0.5305 5.83
87a -7.7270 101a 0.1128 1.93
87a -7.7270 103a 0.2888 1.15

128 singlet∆E (eV): 7.21Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 95a -1.1667 3.48
82a -8.9752 96a -1.0850 9.16
82a -8.9752 99a -0.5305 1.05
83a -8.7695 94a -1.3449 1.71
83a -8.7695 97a -0.8046 49.67
83a -8.7695 98a -0.6689 5.05
87a -7.7270 101a 0.1128 2.34
87a -7.7270 103a 0.2888 2.3
91a -6.8037 107a 0.7117 1.86
91a -6.8037 108a 0.9478 7.98

129 singlet∆E (eV): 7.23Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 97a -0.8046 13.82
83a -8.7695 98a -0.6689 1.07
90a -6.8423 107a 0.7117 1.12
91a -6.8037 104a 0.4706 1.08
91a -6.8037 106a 0.6569 2.8
91a -6.8037 107a 0.7117 4.96
91a -6.8037 108a 0.9478 42.31
91a -6.8037 109a 1.0395 6.98
91a -6.8037 110a 1.0828 2.63
93a -6.3460 115a 1.6985 1.12

130 singlet∆E (eV): 7.25Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 98a -0.6689 4.82
83a -8.7695 99a -0.5305 11.16
86a -8.1100 101a 0.1128 4.84
87a -7.7270 100a 0.0765 33.38
87a -7.7270 102a 0.1674 1.76
88a -7.4006 103a 0.2888 2.68
88a -7.4006 104a 0.4706 22.6
89a -6.8698 108a 0.9478 3.87

131 singlet∆E (eV): 7.26Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 98a -0.6689 4.71
83a -8.7695 97a -0.8046 3.1
83a -8.7695 99a -0.5305 4.77
86a -8.1100 101a 0.1128 1.16
87a -7.7270 100a 0.0765 2.7
87a -7.7270 101a 0.1128 1.61
88a -7.4006 104a 0.4706 1.64
89a -6.8698 107a 0.7117 1.42
89a -6.8698 109a 1.0395 4.2
89a -6.8698 111a 1.1138 4.32

132 singlet∆E (eV): 7.26Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 98a -0.6689 10.07
83a -8.7695 99a -0.5305 9.56
87a -7.7270 100a 0.0765 2.6
88a -7.4006 103a 0.2888 2.07
88a -7.4006 104a 0.4706 8.13
89a -6.8698 109a 1.0395 1.38
89a -6.8698 110a 1.0828 2.08
89a -6.8698 111a 1.1138 1.24
90a -6.8423 108a 0.9478 1.42
92a -6.5052 113a 1.4724 2.78

133 singlet∆E (eV): 7.27Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 98a -0.6689 12.6
83a -8.7695 98a -0.6689 1.01
83a -8.7695 99a -0.5305 12.96
87a -7.7270 101a 0.1128 1.25
87a -7.7270 103a 0.2888 4.24
88a -7.4006 101a 0.1128 1.2
88a -7.4006 103a 0.2888 1.21
88a -7.4006 104a 0.4706 3.07
88a -7.4006 105a 0.5523 1.62
89a -6.8698 109a 1.0395 2.06

134 singlet∆E (eV): 7.29Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 97a -0.8046 2.22
83a -8.7695 98a -0.6689 2.03
87a -7.7270 103a 0.2888 5.3
88a -7.4006 105a 0.5523 1.89
89a -6.8698 108a 0.9478 2.11
89a -6.8698 109a 1.0395 14.22
89a -6.8698 111a 1.1138 2.07
90a -6.8423 106a 0.6569 2.69
90a -6.8423 107a 0.7117 2.58
90a -6.8423 108a 0.9478 24.16

135 singlet∆E (eV): 7.30Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5199 99a -0.5305 9.04
86a -8.1100 101a 0.1128 2.11
87a -7.7270 103a 0.2888 3.93
88a -7.4006 103a 0.2888 1.81
88a -7.4006 104a 0.4706 2.18
88a -7.4006 105a 0.5523 3.6
89a -6.8698 108a 0.9478 1.77
89a -6.8698 109a 1.0395 12.04
90a -6.8423 106a 0.6569 1.44
90a -6.8423 107a 0.7117 1.19

136 singlet∆E (eV): 7.31Osc. strength : 8.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 1.9
82a -8.9752 98a -0.6689 1.62
83a -8.7695 99a -0.5305 2.31
85a -8.5199 99a -0.5305 4.2
86a -8.1100 101a 0.1128 6.02
87a -7.7270 101a 0.1128 1.92
87a -7.7270 103a 0.2888 2.48
88a -7.4006 106a 0.6569 1.15
89a -6.8698 109a 1.0395 3.37
89a -6.8698 111a 1.1138 3.79

137 singlet∆E (eV): 7.31Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 97a -0.8046 1.26
83a -8.7695 99a -0.5305 1.76
85a -8.5199 99a -0.5305 2.32
86a -8.1100 98a -0.6689 1.46
86a -8.1100 101a 0.1128 30.13
86a -8.1100 103a 0.2888 1.22
87a -7.7270 101a 0.1128 1.9
87a -7.7270 102a 0.1674 1.11
87a -7.7270 103a 0.2888 18.21
87a -7.7270 105a 0.5523 1.34

138 singlet∆E (eV): 7.32Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 1.82
83a -8.7695 98a -0.6689 2.6
84a -8.5780 98a -0.6689 1.12
84a -8.5780 99a -0.5305 1.21
85a -8.5199 99a -0.5305 58.86
87a -7.7270 103a 0.2888 3.7
89a -6.8698 108a 0.9478 1.55
89a -6.8698 109a 1.0395 3.95
90a -6.8423 109a 1.0395 1.86
92a -6.5052 114a 1.6070 2.55

139 singlet∆E (eV): 7.33Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5199 99a -0.5305 2.59
88a -7.4006 105a 0.5523 1.06
88a -7.4006 106a 0.6569 1.43
88a -7.4006 107a 0.7117 1.59
89a -6.8698 108a 0.9478 1.38
89a -6.8698 109a 1.0395 3.31
89a -6.8698 112a 1.2079 2.09
91a -6.8037 104a 0.4706 1.08
91a -6.8037 105a 0.5523 1.57
91a -6.8037 106a 0.6569 2.29

140 singlet∆E (eV): 7.33Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 6.99
83a -8.7695 98a -0.6689 1.88
85a -8.5199 99a -0.5305 2.83
87a -7.7270 100a 0.0765 1.47
87a -7.7270 103a 0.2888 8.37
88a -7.4006 105a 0.5523 7.62
88a -7.4006 106a 0.6569 3.63
88a -7.4006 107a 0.7117 2.93
89a -6.8698 108a 0.9478 3.83
89a -6.8698 109a 1.0395 5.79

141 singlet∆E (eV): 7.34Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 9.49
83a -8.7695 98a -0.6689 1.06
85a -8.5199 99a -0.5305 2.15
86a -8.1100 101a 0.1128 3.38
87a -7.7270 103a 0.2888 1.6
88a -7.4006 105a 0.5523 2.05
88a -7.4006 108a 0.9478 1.3
89a -6.8698 109a 1.0395 4.47
89a -6.8698 111a 1.1138 1.12
90a -6.8423 109a 1.0395 2.28

142 singlet∆E (eV): 7.35Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 5.22
84a -8.5780 99a -0.5305 14.94
86a -8.1100 101a 0.1128 4.9
88a -7.4006 106a 0.6569 1.04
88a -7.4006 107a 0.7117 1.05
88a -7.4006 110a 1.0828 1.74
89a -6.8698 110a 1.0828 13.92
90a -6.8423 110a 1.0828 1.59
91a -6.8037 111a 1.1138 1.33
91a -6.8037 112a 1.2079 3.7

143 singlet∆E (eV): 7.36Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 31.46
83a -8.7695 98a -0.6689 1.11
84a -8.5780 99a -0.5305 1.29
86a -8.1100 101a 0.1128 6.09
87a -7.7270 103a 0.2888 2.09
88a -7.4006 105a 0.5523 1.16
88a -7.4006 107a 0.7117 1.42
89a -6.8698 110a 1.0828 4.57
89a -6.8698 112a 1.2079 1.2
90a -6.8423 108a 0.9478 4.97

144 singlet∆E (eV): 7.37Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 99a -0.5305 50.11
88a -7.4006 107a 0.7117 1.28
89a -6.8698 109a 1.0395 1
90a -6.8423 109a 1.0395 11.64
90a -6.8423 110a 1.0828 1.15
90a -6.8423 111a 1.1138 1.6
91a -6.8037 109a 1.0395 4.78
91a -6.8037 112a 1.2079 4.75
92a -6.5052 115a 1.6985 1.33
93a -6.3460 117a 1.7405 1.51

145 singlet∆E (eV): 7.37Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 21.34
84a -8.5780 99a -0.5305 12
85a -8.5199 99a -0.5305 1.47
86a -8.1100 101a 0.1128 2.05
88a -7.4006 106a 0.6569 2.08
89a -6.8698 108a 0.9478 1.64
89a -6.8698 109a 1.0395 1.68
89a -6.8698 112a 1.2079 5.37
90a -6.8423 105a 0.5523 2.1
90a -6.8423 108a 0.9478 1.72

146 singlet∆E (eV): 7.38Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 2.87
84a -8.5780 99a -0.5305 9.03
86a -8.1100 101a 0.1128 1.02
87a -7.7270 103a 0.2888 1.21
89a -6.8698 109a 1.0395 2.29
89a -6.8698 110a 1.0828 5.91
89a -6.8698 112a 1.2079 1.97
90a -6.8423 109a 1.0395 8.24
90a -6.8423 111a 1.1138 1.84
91a -6.8037 106a 0.6569 1.02

147 singlet∆E (eV): 7.39Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 99a -0.5305 2.08
86a -8.1100 101a 0.1128 3.13
87a -7.7270 101a 0.1128 1.66
88a -7.4006 111a 1.1138 1.27
89a -6.8698 111a 1.1138 20.27
90a -6.8423 109a 1.0395 4.12
90a -6.8423 111a 1.1138 3.71
91a -6.8037 109a 1.0395 3.49
91a -6.8037 112a 1.2079 3.39
92a -6.5052 113a 1.4724 2.32

148 singlet∆E (eV): 7.39Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 101a 0.1128 2.25
87a -7.7270 101a 0.1128 1.3
87a -7.7270 103a 0.2888 1.36
89a -6.8698 109a 1.0395 4.31
89a -6.8698 110a 1.0828 1.11
89a -6.8698 111a 1.1138 4.4
90a -6.8423 105a 0.5523 1.19
90a -6.8423 109a 1.0395 20.32
90a -6.8423 110a 1.0828 1.61
90a -6.8423 111a 1.1138 1.41

149 singlet∆E (eV): 7.40Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 1.86
84a -8.5780 99a -0.5305 2.25
86a -8.1100 101a 0.1128 5.03
87a -7.7270 100a 0.0765 1.71
87a -7.7270 101a 0.1128 6.58
87a -7.7270 103a 0.2888 4.35
87a -7.7270 104a 0.4706 2.26
88a -7.4006 104a 0.4706 1.29
88a -7.4006 105a 0.5523 9.14
88a -7.4006 107a 0.7117 14.25

150 singlet∆E (eV): 7.42Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 101a 0.1128 2.95
87a -7.7270 101a 0.1128 1.99
87a -7.7270 103a 0.2888 2.88
87a -7.7270 104a 0.4706 4.97
88a -7.4006 106a 0.6569 5.7
88a -7.4006 108a 0.9478 1.11
89a -6.8698 108a 0.9478 1.23
89a -6.8698 109a 1.0395 3.44
89a -6.8698 110a 1.0828 16.95
89a -6.8698 112a 1.2079 2.1

151 singlet∆E (eV): 7.45Osc. strength : 2.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 101a 0.1128 1.67
87a -7.7270 101a 0.1128 8.42
87a -7.7270 103a 0.2888 1.96
87a -7.7270 104a 0.4706 39.54
88a -7.4006 100a 0.0765 2.13
88a -7.4006 104a 0.4706 1.49
88a -7.4006 105a 0.5523 8.52
88a -7.4006 106a 0.6569 7.02
88a -7.4006 108a 0.9478 2.82
89a -6.8698 109a 1.0395 2.83

152 singlet∆E (eV): 7.46Osc. strength : 7.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 101a 0.1128 1.16
87a -7.7270 101a 0.1128 2.94
87a -7.7270 103a 0.2888 2.06
87a -7.7270 104a 0.4706 13.1
88a -7.4006 105a 0.5523 14.4
88a -7.4006 106a 0.6569 20.93
88a -7.4006 107a 0.7117 7.68
88a -7.4006 108a 0.9478 1.68
89a -6.8698 108a 0.9478 3.26
89a -6.8698 110a 1.0828 1.77

153 singlet∆E (eV): 7.48Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 104a 0.4706 7.34
87a -7.7270 105a 0.5523 3.14
87a -7.7270 107a 0.7117 3.63
88a -7.4006 106a 0.6569 3.74
88a -7.4006 107a 0.7117 3.77
88a -7.4006 108a 0.9478 2.02
89a -6.8698 110a 1.0828 2.52
91a -6.8037 110a 1.0828 1.12
92a -6.5052 114a 1.6070 3.9
92a -6.5052 115a 1.6985 11.1

154 singlet∆E (eV): 7.49Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 106a 0.6569 1.24
89a -6.8698 111a 1.1138 2.97
89a -6.8698 113a 1.4724 1.7
90a -6.8423 107a 0.7117 2.06
90a -6.8423 109a 1.0395 2.54
90a -6.8423 111a 1.1138 27.66
90a -6.8423 112a 1.2079 10.35
90a -6.8423 113a 1.4724 17.44
90a -6.8423 124a 2.3256 1.11
91a -6.8037 110a 1.0828 7.78

155 singlet∆E (eV): 7.50Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 97a -0.8046 1.99
86a -8.1100 101a 0.1128 1.11
87a -7.7270 105a 0.5523 2.43
87a -7.7270 107a 0.7117 2.37
88a -7.4006 101a 0.1128 1.06
88a -7.4006 103a 0.2888 1.08
88a -7.4006 106a 0.6569 11.77
88a -7.4006 107a 0.7117 13.16
88a -7.4006 108a 0.9478 1.01
89a -6.8698 109a 1.0395 1.75

156 singlet∆E (eV): 7.50Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 106a 0.6569 1.04
88a -7.4006 107a 0.7117 1.05
89a -6.8698 110a 1.0828 3.99
90a -6.8423 110a 1.0828 2.33
90a -6.8423 111a 1.1138 3.99
90a -6.8423 112a 1.2079 1.13
90a -6.8423 113a 1.4724 3.96
91a -6.8037 107a 0.7117 1.9
91a -6.8037 108a 0.9478 1.06
91a -6.8037 109a 1.0395 2.2

157 singlet∆E (eV): 7.51Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 100a 0.0765 1.4
87a -7.7270 104a 0.4706 1.63
87a -7.7270 105a 0.5523 1.63
88a -7.4006 105a 0.5523 1.61
88a -7.4006 106a 0.6569 5.5
88a -7.4006 107a 0.7117 9.41
89a -6.8698 111a 1.1138 3.81
89a -6.8698 112a 1.2079 8.59
92a -6.5052 114a 1.6070 1.33
92a -6.5052 115a 1.6985 2.49

158 singlet∆E (eV): 7.53Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 100a 0.0765 6.99
88a -7.4006 105a 0.5523 1.46
88a -7.4006 107a 0.7117 2.56
89a -6.8698 109a 1.0395 1.4
89a -6.8698 112a 1.2079 9.73
89a -6.8698 113a 1.4724 3.46
92a -6.5052 115a 1.6985 1.31
92a -6.5052 116a 1.7245 20.47
92a -6.5052 117a 1.7405 6.44
92a -6.5052 118a 1.8730 1.23

159 singlet∆E (eV): 7.54Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 100a 0.0765 4.56
87a -7.7270 106a 0.6569 1.3
87a -7.7270 107a 0.7117 1.87
88a -7.4006 105a 0.5523 1.57
88a -7.4006 106a 0.6569 1.97
88a -7.4006 108a 0.9478 1.9
89a -6.8698 111a 1.1138 1.27
92a -6.5052 115a 1.6985 17.04
92a -6.5052 117a 1.7405 12.28
93a -6.3460 117a 1.7405 7.03

160 singlet∆E (eV): 7.56Osc. strength : 7.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 100a 0.0765 63.65
86a -8.1100 105a 0.5523 3.26
86a -8.1100 106a 0.6569 1.34
88a -7.4006 106a 0.6569 1.93
90a -6.8423 112a 1.2079 4.18
92a -6.5052 116a 1.7245 2.88
92a -6.5052 117a 1.7405 4.4
93a -6.3460 118a 1.8730 1.24
93a -6.3460 119a 1.9356 2.59

161 singlet∆E (eV): 7.57Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 100a 0.0765 2.2
89a -6.8698 112a 1.2079 5.65
90a -6.8423 106a 0.6569 1.65
90a -6.8423 107a 0.7117 1.6
90a -6.8423 110a 1.0828 1.9
90a -6.8423 112a 1.2079 47.48
90a -6.8423 113a 1.4724 11.26
90a -6.8423 115a 1.6985 4.45
90a -6.8423 116a 1.7245 2.45
90a -6.8423 120a 1.9998 1.04

162 singlet∆E (eV): 7.58Osc. strength : 7.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 103a 0.2888 1.37
87a -7.7270 104a 0.4706 1.59
87a -7.7270 105a 0.5523 1.05
87a -7.7270 106a 0.6569 8.88
87a -7.7270 107a 0.7117 14.55
88a -7.4006 105a 0.5523 2.03
88a -7.4006 106a 0.6569 3.14
88a -7.4006 107a 0.7117 5.02
88a -7.4006 108a 0.9478 18.78
88a -7.4006 109a 1.0395 1.1

163 singlet∆E (eV): 7.59Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 100a 0.0765 1.97
87a -7.7270 106a 0.6569 1.44
87a -7.7270 107a 0.7117 3.01
88a -7.4006 108a 0.9478 3.88
89a -6.8698 109a 1.0395 1.06
89a -6.8698 112a 1.2079 2.28
90a -6.8423 112a 1.2079 1.89
90a -6.8423 113a 1.4724 1
92a -6.5052 114a 1.6070 1.54
92a -6.5052 115a 1.6985 10.77

164 singlet∆E (eV): 7.62Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 107a 0.7117 1.1
89a -6.8698 110a 1.0828 2.22
89a -6.8698 113a 1.4724 4.17
90a -6.8423 113a 1.4724 3.56
91a -6.8037 108a 0.9478 2.33
91a -6.8037 109a 1.0395 1.12
91a -6.8037 110a 1.0828 23.02
91a -6.8037 111a 1.1138 4.26
91a -6.8037 113a 1.4724 34.9
91a -6.8037 115a 1.6985 3.08

165 singlet∆E (eV): 7.64Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 103a 0.2888 1.24
87a -7.7270 105a 0.5523 10.16
87a -7.7270 106a 0.6569 1.92
88a -7.4006 105a 0.5523 1.12
88a -7.4006 106a 0.6569 1.68
88a -7.4006 107a 0.7117 1.11
88a -7.4006 109a 1.0395 1.06
88a -7.4006 110a 1.0828 2.26
88a -7.4006 111a 1.1138 2.99
89a -6.8698 112a 1.2079 1.85

166 singlet∆E (eV): 7.64Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 98a -0.6689 1.37
86a -8.1100 103a 0.2888 1.85
87a -7.7270 103a 0.2888 2.15
87a -7.7270 104a 0.4706 1.81
87a -7.7270 105a 0.5523 34.42
87a -7.7270 106a 0.6569 6.93
88a -7.4006 106a 0.6569 1.8
88a -7.4006 109a 1.0395 1.78
88a -7.4006 112a 1.2079 1.91
89a -6.8698 113a 1.4724 5.7

167 singlet∆E (eV): 7.66Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 105a 0.5523 4.95
89a -6.8698 111a 1.1138 1.53
89a -6.8698 113a 1.4724 11.32
90a -6.8423 113a 1.4724 3.14
92a -6.5052 117a 1.7405 5.29
93a -6.3460 119a 1.9356 1.52
93a -6.3460 120a 1.9998 42.85
93a -6.3460 121a 2.1378 7.68
93a -6.3460 125a 2.4327 1.13

168 singlet∆E (eV): 7.66Osc. strength : 4.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.8698 111a 1.1138 1.86
89a -6.8698 113a 1.4724 4.85
90a -6.8423 108a 0.9478 1.94
90a -6.8423 109a 1.0395 7.08
90a -6.8423 111a 1.1138 36.04
90a -6.8423 112a 1.2079 7.19
90a -6.8423 113a 1.4724 24.97
90a -6.8423 119a 1.9356 1.02
91a -6.8037 111a 1.1138 2.22
91a -6.8037 113a 1.4724 1.16

169 singlet∆E (eV): 7.69Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 98a -0.6689 47.35
83a -8.7695 99a -0.5305 39.47
83a -8.7695 100a 0.0765 1.45
86a -8.1100 100a 0.0765 1.02
87a -7.7270 105a 0.5523 2.19

170 singlet∆E (eV): 7.70Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5199 102a 0.1674 2.95
89a -6.8698 110a 1.0828 1.29
89a -6.8698 113a 1.4724 5.22
89a -6.8698 114a 1.6070 3.77
92a -6.5052 115a 1.6985 1.51
92a -6.5052 119a 1.9356 45.55
92a -6.5052 120a 1.9998 1.71
92a -6.5052 121a 2.1378 3.2
92a -6.5052 124a 2.3256 1.2
93a -6.3460 121a 2.1378 13.28

171 singlet∆E (eV): 7.72Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 99a -0.5305 4.56
83a -8.7695 98a -0.6689 1.29
84a -8.5780 102a 0.1674 7.6
85a -8.5199 102a 0.1674 26.18
86a -8.1100 102a 0.1674 2.77
92a -6.5052 114a 1.6070 1.68
92a -6.5052 115a 1.6985 1.58
92a -6.5052 117a 1.7405 1.14
92a -6.5052 118a 1.8730 2.59
92a -6.5052 119a 1.9356 3.29

172 singlet∆E (eV): 7.73Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 99a -0.5305 20.43
83a -8.7695 98a -0.6689 4.37
83a -8.7695 101a 0.1128 1.07
86a -8.1100 101a 0.1128 2.25
86a -8.1100 103a 0.2888 18.3
86a -8.1100 104a 0.4706 4.85
86a -8.1100 106a 0.6569 2.54
87a -7.7270 105a 0.5523 4.3
87a -7.7270 106a 0.6569 8.21
87a -7.7270 107a 0.7117 6.57

173 singlet∆E (eV): 7.74Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 99a -0.5305 30.25
83a -8.7695 98a -0.6689 7.25
83a -8.7695 103a 0.2888 1.01
84a -8.5780 102a 0.1674 1.01
85a -8.5199 102a 0.1674 1.32
87a -7.7270 105a 0.5523 3.94
87a -7.7270 106a 0.6569 8
87a -7.7270 107a 0.7117 4.06
88a -7.4006 110a 1.0828 1.47
92a -6.5052 118a 1.8730 3.3

174 singlet∆E (eV): 7.75Osc. strength : 7.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 100a 0.0765 1.8
84a -8.5780 102a 0.1674 1.79
85a -8.5199 102a 0.1674 6.97
87a -7.7270 106a 0.6569 3.77
87a -7.7270 107a 0.7117 1.47
89a -6.8698 114a 1.6070 2.38
92a -6.5052 114a 1.6070 1.61
92a -6.5052 117a 1.7405 2.95
92a -6.5052 118a 1.8730 46.62
92a -6.5052 119a 1.9356 1.43

175 singlet∆E (eV): 7.76Osc. strength : 9.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 99a -0.5305 7.11
83a -8.7695 98a -0.6689 1.53
84a -8.5780 100a 0.0765 8.33
84a -8.5780 102a 0.1674 5.25
85a -8.5199 100a 0.0765 1.51
85a -8.5199 101a 0.1128 3.43
85a -8.5199 102a 0.1674 23.7
85a -8.5199 103a 0.2888 1.19
87a -7.7270 106a 0.6569 2.11
87a -7.7270 107a 0.7117 1.22

176 singlet∆E (eV): 7.77Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 99a -0.5305 4.52
83a -8.7695 98a -0.6689 1.27
84a -8.5780 98a -0.6689 1.9
84a -8.5780 100a 0.0765 9.53
84a -8.5780 101a 0.1128 4.07
84a -8.5780 102a 0.1674 2.45
84a -8.5780 103a 0.2888 1.5
85a -8.5199 100a 0.0765 10.96
85a -8.5199 101a 0.1128 1.95
85a -8.5199 102a 0.1674 3.47

177 singlet∆E (eV): 7.78Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.9752 99a -0.5305 2.54
84a -8.5780 100a 0.0765 1.11
86a -8.1100 101a 0.1128 1.28
86a -8.1100 103a 0.2888 25.55
86a -8.1100 104a 0.4706 4.55
86a -8.1100 105a 0.5523 2.85
86a -8.1100 106a 0.6569 3.23
87a -7.7270 105a 0.5523 1.21
87a -7.7270 106a 0.6569 7.14
87a -7.7270 107a 0.7117 1.85

178 singlet∆E (eV): 7.78Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5199 100a 0.0765 2.82
86a -8.1100 103a 0.2888 7.16
87a -7.7270 106a 0.6569 8.3
88a -7.4006 108a 0.9478 2.34
88a -7.4006 112a 1.2079 1.24
89a -6.8698 114a 1.6070 2.86
90a -6.8423 110a 1.0828 1.35
90a -6.8423 112a 1.2079 1.39
90a -6.8423 113a 1.4724 1.34
90a -6.8423 114a 1.6070 1.69

179 singlet∆E (eV): 7.78Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 100a 0.0765 4.17
84a -8.5780 101a 0.1128 1.34
85a -8.5199 100a 0.0765 3.51
85a -8.5199 101a 0.1128 1.24
87a -7.7270 105a 0.5523 1.29
87a -7.7270 107a 0.7117 1.18
88a -7.4006 110a 1.0828 1.9
90a -6.8423 115a 1.6985 6.27
90a -6.8423 117a 1.7405 1.16
91a -6.8037 115a 1.6985 3.32

180 singlet∆E (eV): 7.79Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 98a -0.6689 1.93
84a -8.5780 101a 0.1128 4.13
84a -8.5780 103a 0.2888 2.07
85a -8.5199 100a 0.0765 19.75
88a -7.4006 108a 0.9478 1.6
88a -7.4006 109a 1.0395 1.36
88a -7.4006 111a 1.1138 1.41
89a -6.8698 114a 1.6070 8.48
89a -6.8698 115a 1.6985 3.84
89a -6.8698 117a 1.7405 4.54

181 singlet∆E (eV): 7.81Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 100a 0.0765 2.03
87a -7.7270 107a 0.7117 4.96
88a -7.4006 108a 0.9478 3.75
89a -6.8698 114a 1.6070 3.52
89a -6.8698 115a 1.6985 1.12
90a -6.8423 115a 1.6985 9.68
90a -6.8423 117a 1.7405 1.51
91a -6.8037 113a 1.4724 3.67
91a -6.8037 115a 1.6985 21.65
91a -6.8037 116a 1.7245 1.14

182 singlet∆E (eV): 7.81Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5199 100a 0.0765 2.18
87a -7.7270 106a 0.6569 1.18
87a -7.7270 107a 0.7117 1.17
87a -7.7270 110a 1.0828 2.07
87a -7.7270 111a 1.1138 2.83
88a -7.4006 109a 1.0395 9.3
88a -7.4006 110a 1.0828 21.14
88a -7.4006 111a 1.1138 3.69
89a -6.8698 110a 1.0828 3.79
89a -6.8698 111a 1.1138 1.03

183 singlet∆E (eV): 7.82Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 100a 0.0765 9.32
84a -8.5780 103a 0.2888 1.23
85a -8.5199 98a -0.6689 1.13
85a -8.5199 100a 0.0765 14
85a -8.5199 101a 0.1128 3.57
85a -8.5199 102a 0.1674 1.17
85a -8.5199 103a 0.2888 4.62
86a -8.1100 104a 0.4706 2.53
86a -8.1100 105a 0.5523 9.47
87a -7.7270 107a 0.7117 1.52

184 singlet∆E (eV): 7.82Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 100a 0.0765 1.71
85a -8.5199 100a 0.0765 1.98
86a -8.1100 104a 0.4706 1.12
86a -8.1100 105a 0.5523 1.9
87a -7.7270 103a 0.2888 1.84
87a -7.7270 104a 0.4706 2.16
87a -7.7270 106a 0.6569 4.23
87a -7.7270 107a 0.7117 24.55
88a -7.4006 108a 0.9478 28.32
88a -7.4006 111a 1.1138 1.31

185 singlet∆E (eV): 7.84Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 107a 0.7117 1.01
88a -7.4006 108a 0.9478 2.18
88a -7.4006 109a 1.0395 2.19
89a -6.8698 114a 1.6070 2.23
89a -6.8698 115a 1.6985 23.33
89a -6.8698 116a 1.7245 1.05
89a -6.8698 117a 1.7405 7.39
90a -6.8423 115a 1.6985 1.45
91a -6.8037 114a 1.6070 13.43
91a -6.8037 116a 1.7245 1.03

186 singlet∆E (eV): 7.84Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 100a 0.0765 9.41
85a -8.5199 100a 0.0765 4.51
85a -8.5199 101a 0.1128 3.64
85a -8.5199 102a 0.1674 1.26
85a -8.5199 103a 0.2888 3.6
86a -8.1100 103a 0.2888 4.08
86a -8.1100 104a 0.4706 1.34
86a -8.1100 105a 0.5523 2.75
87a -7.7270 111a 1.1138 1.71
88a -7.4006 110a 1.0828 1.59

187 singlet∆E (eV): 7.86Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 103a 0.2888 1.31
86a -8.1100 105a 0.5523 2.02
87a -7.7270 106a 0.6569 1.24
87a -7.7270 108a 0.9478 1.2
88a -7.4006 108a 0.9478 1.79
88a -7.4006 109a 1.0395 7.13
88a -7.4006 110a 1.0828 3.45
88a -7.4006 111a 1.1138 2.09
89a -6.8698 114a 1.6070 3.64
89a -6.8698 115a 1.6985 10.94

188 singlet∆E (eV): 7.86Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 103a 0.2888 2.87
86a -8.1100 105a 0.5523 4.96
87a -7.7270 106a 0.6569 2.91
87a -7.7270 108a 0.9478 1.24
87a -7.7270 110a 1.0828 1.92
88a -7.4006 109a 1.0395 7.86
88a -7.4006 110a 1.0828 18.11
89a -6.8698 115a 1.6985 3.05
89a -6.8698 116a 1.7245 9
90a -6.8423 114a 1.6070 6.45

189 singlet∆E (eV): 7.87Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.4006 109a 1.0395 1.66
88a -7.4006 110a 1.0828 3.57
88a -7.4006 111a 1.1138 5.5
89a -6.8698 113a 1.4724 4.65
89a -6.8698 115a 1.6985 3.47
89a -6.8698 116a 1.7245 1.07
89a -6.8698 117a 1.7405 1.24
89a -6.8698 118a 1.8730 1.92
90a -6.8423 114a 1.6070 28.02
90a -6.8423 116a 1.7245 3.73

190 singlet∆E (eV): 7.88Osc. strength : 8.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 106a 0.6569 3.2
88a -7.4006 109a 1.0395 1.05
88a -7.4006 110a 1.0828 1.29
88a -7.4006 111a 1.1138 1.32
88a -7.4006 112a 1.2079 1.91
89a -6.8698 113a 1.4724 2.08
89a -6.8698 114a 1.6070 7.15
89a -6.8698 115a 1.6985 2.48
89a -6.8698 116a 1.7245 7
89a -6.8698 117a 1.7405 1.52

191 singlet∆E (eV): 7.88Osc. strength : 7.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 103a 0.2888 10.07
86a -8.1100 104a 0.4706 8.59
86a -8.1100 105a 0.5523 17.43
87a -7.7270 106a 0.6569 1.17
88a -7.4006 111a 1.1138 2.66
89a -6.8698 114a 1.6070 6.04
89a -6.8698 116a 1.7245 4.25
90a -6.8423 114a 1.6070 2.75
90a -6.8423 119a 1.9356 1.63
92a -6.5052 121a 2.1378 8.67

192 singlet∆E (eV): 7.90Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 104a 0.4706 1.98
86a -8.1100 106a 0.6569 1.52
88a -7.4006 109a 1.0395 1.37
88a -7.4006 110a 1.0828 2.32
88a -7.4006 111a 1.1138 9.56
89a -6.8698 114a 1.6070 1.58
89a -6.8698 115a 1.6985 2.19
89a -6.8698 116a 1.7245 4.12
89a -6.8698 118a 1.8730 4.13
91a -6.8037 114a 1.6070 1.03

193 singlet∆E (eV): 7.91Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 104a 0.4706 2.99
86a -8.1100 105a 0.5523 7.07
87a -7.7270 105a 0.5523 5.14
87a -7.7270 106a 0.6569 3.13
87a -7.7270 107a 0.7117 4.28
88a -7.4006 109a 1.0395 16.27
88a -7.4006 111a 1.1138 19.97
88a -7.4006 112a 1.2079 9.27
89a -6.8698 116a 1.7245 1.01
89a -6.8698 117a 1.7405 3.42

194 singlet∆E (eV): 7.92Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 103a 0.2888 3.26
86a -8.1100 104a 0.4706 19.99
86a -8.1100 105a 0.5523 7.45
86a -8.1100 106a 0.6569 6.84
86a -8.1100 107a 0.7117 2.34
88a -7.4006 109a 1.0395 1.64
88a -7.4006 112a 1.2079 1.95
90a -6.8423 116a 1.7245 1.27
91a -6.8037 116a 1.7245 19.94
91a -6.8037 117a 1.7405 2.55

195 singlet∆E (eV): 7.92Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 103a 0.2888 1.83
86a -8.1100 104a 0.4706 11.84
86a -8.1100 105a 0.5523 6.07
86a -8.1100 106a 0.6569 5.25
86a -8.1100 107a 0.7117 1.58
89a -6.8698 115a 1.6985 1.85
90a -6.8423 116a 1.7245 1.4
91a -6.8037 112a 1.2079 1.02
91a -6.8037 116a 1.7245 32.04
91a -6.8037 117a 1.7405 3.09

196 singlet∆E (eV): 7.94Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.1100 105a 0.5523 5.77
87a -7.7270 108a 0.9478 3.17
88a -7.4006 111a 1.1138 1.7
89a -6.8698 115a 1.6985 1.51
89a -6.8698 116a 1.7245 6.71
89a -6.8698 118a 1.8730 6.39
90a -6.8423 116a 1.7245 3.4
92a -6.5052 121a 2.1378 8.05
92a -6.5052 122a 2.2523 4.22
92a -6.5052 123a 2.2798 9.67

197 singlet∆E (eV): 7.94Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 102a 0.1674 3.57
85a -8.5199 102a 0.1674 1.15
86a -8.1100 102a 0.1674 2.73
88a -7.4006 109a 1.0395 5.59
89a -6.8698 114a 1.6070 10.3
89a -6.8698 115a 1.6985 2.07
89a -6.8698 116a 1.7245 7.41
89a -6.8698 117a 1.7405 10.73
89a -6.8698 118a 1.8730 1.01
90a -6.8423 117a 1.7405 4.94

198 singlet∆E (eV): 7.95Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.7270 106a 0.6569 1.05
88a -7.4006 109a 1.0395 1.54
88a -7.4006 112a 1.2079 3.18
89a -6.8698 115a 1.6985 6.08
89a -6.8698 116a 1.7245 1.04
89a -6.8698 117a 1.7405 9.22
89a -6.8698 118a 1.8730 1.33
90a -6.8423 117a 1.7405 8.24
91a -6.8037 114a 1.6070 4.96
91a -6.8037 116a 1.7245 7.47

199 singlet∆E (eV): 7.97Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.5780 102a 0.1674 15.09
85a -8.5199 101a 0.1128 1.58
85a -8.5199 102a 0.1674 7.19
89a -6.8698 114a 1.6070 1.83
89a -6.8698 116a 1.7245 4.48
90a -6.8423 116a 1.7245 1.66
90a -6.8423 117a 1.7405 4.64
91a -6.8037 114a 1.6070 17.51
91a -6.8037 115a 1.6985 3.07
91a -6.8037 116a 1.7245 2.15

200 singlet∆E (eV): 7.97Osc. strength : 8.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.7695 100a 0.0765 1.49
84a -8.5780 102a 0.1674 35.54
85a -8.5199 102a 0.1674 9.45
87a -7.7270 108a 0.9478 5.84
88a -7.4006 112a 1.2079 1.31
89a -6.8698 117a 1.7405 1.28
89a -6.8698 118a 1.8730 1.09
91a -6.8037 114a 1.6070 11.25
91a -6.8037 115a 1.6985 1.12
91a -6.8037 116a 1.7245 1.77

Final results

Total Energy -1851.9762904 Eh
Final Single Point Energy -1851.88253548
Nuclear Repulsion 2400.82277433 Eh

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