GENERAL INFO

Title: /Principal_dataset/3k 3k-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328654
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O3S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C21 1.609526
S2 C19 1.608063
H3 C11 1.078231
N4 C22 1.331304
N4 H26 1.008749
N4 H38 1.007435
N5 H37 1.020121
N5 H29 1.011146
N5 C16 1.350204
O6 C25 1.308361
O6 H28 0.974695
O7 C15 1.308442
O7 H27 0.959616
C8 C14 1.522570
C8 H30 1.101373
C8 C12 1.497713
C8 C24 1.519096
C9 C11 1.352440
C9 C10 1.427133
C9 H31 1.078379
C10 C12 1.361634
C10 H32 1.079864
C11 O13 1.356482
C12 O13 1.352689
C14 C15 1.394756
C14 C16 1.401927
C15 N17 1.338874
C16 N18 1.341996
N17 H36 1.015044
N17 C19 1.382311
N18 H35 1.013349
N18 C19 1.390519
N20 C22 1.345173
N20 H34 1.013104
N20 C21 1.389119
C21 N23 1.380643
C22 C24 1.414871
N23 H33 1.014220
N23 C25 1.343480
C24 C25 1.389277

Total SCF energy

Value Units
Total Energy -1852.56716589 Eh
Nuclear Repulsion 2446.47068260 Eh
Electronic Energy -4299.03784849 Eh
One Electron Energy -7355.60623074 Eh
Two Electron Energy 3056.56838225 Eh
Potential Energy -3698.54488276 Eh
Kinetic Energy 1845.97771687 Eh
Virial Ratio 2.00356963

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 7.00794 -5.96409 1.04385
y -0.88559 0.29431 -0.59128
z 11.91695 -10.10001 1.81694
μ [Debye] 5.53417

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 -68.081554 0.00 0 0.0000
1 singlet -67.956628 3.40 27418 364.728 1.21E-04 -1.53E-02 -1.85E-02 2.95E-02 3.80E-02
2 singlet -67.955222 3.44 27727 360.669 3.68E-05 -1.80E-02 1.00E-02 3.35E-03 2.09E-02
3 singlet -67.954878 3.45 27802 359.690 1.74E-05 -6.19E-03 -5.64E-03 1.16E-02 1.44E-02
4 singlet -67.952319 3.52 28364 352.566 1.91E-04 -2.84E-02 -3.47E-02 1.44E-02 4.71E-02
5 singlet -67.948972 3.61 29098 343.665 1.34E-02 5.49E-02 3.80E-01 6.59E-02 3.90E-01
6 singlet -67.943177 3.77 30370 329.275 1.26E-02 1.64E-01 -1.99E-01 2.65E-01 3.70E-01
7 singlet -67.940392 3.84 30981 322.779 3.64E-04 4.85E-02 3.88E-02 3.03E-03 6.22E-02
8 singlet -67.939431 3.87 31192 320.597 2.89E-03 -5.68E-02 -1.60E-01 -4.13E-02 1.74E-01
9 singlet -67.933793 4.02 32430 308.364 4.38E-03 3.75E-02 3.12E-03 -2.07E-01 2.10E-01
10 singlet -67.929771 4.13 33312 300.191 2.56E-03 -9.32E-02 -6.95E-02 -1.08E-01 1.59E-01
11 singlet -67.927811 4.18 33743 296.365 9.73E-05 2.13E-02 -3.05E-03 2.19E-02 3.08E-02
12 singlet -67.919355 4.41 35598 280.915 1.35E-03 8.83E-02 -3.26E-02 -6.05E-02 1.11E-01
13 singlet -67.914973 4.53 36560 273.525 1.19E-02 -2.97E-01 1.29E-01 5.02E-02 3.28E-01
14 singlet -67.914153 4.56 36740 272.184 1.19E-01 9.48E-01 -3.56E-01 -2.09E-01 1.03
15 singlet -67.907611 4.73 38176 261.948 9.85E-03 -5.48E-02 3.21E-03 -2.86E-01 2.91E-01
16 singlet -67.906192 4.77 38487 259.828 1.14E-03 -4.53E-02 3.42E-02 8.10E-02 9.89E-02
17 singlet -67.905296 4.80 38684 258.508 8.63E-02 4.15E-01 -2.04E-01 -7.21E-01 8.57E-01
18 singlet -67.896985 5.02 40508 246.867 1.78E-01 -1.11 4.48E-01 9.08E-02 1.20
19 singlet -67.889701 5.22 42107 237.494 6.36E-01 1.75 -7.32E-01 -1.15 2.23
20 singlet -67.886914 5.30 42718 234.094 1.98E-01 -1.11 3.38E-01 -4.20E-01 1.23
21 singlet -67.886207 5.32 42873 233.247 3.84E-02 1.21E-01 -9.43E-02 -5.20E-01 5.43E-01
22 singlet -67.884775 5.35 43188 231.549 1.85E-02 2.00E-01 5.34E-02 3.13E-01 3.76E-01
23 singlet -67.883893 5.38 43381 230.516 2.18E-01 3.33E-02 -7.48E-02 1.28 1.28
24 singlet -67.880870 5.46 44045 227.043 2.00E-01 -7.57E-01 4.73E-01 -8.38E-01 1.22
25 singlet -67.878113 5.54 44650 223.967 7.03E-03 -1.22E-01 1.88E-01 -3.45E-02 2.27E-01
26 singlet -67.877578 5.55 44767 223.379 2.09E-02 1.25E-01 2.66E-02 3.70E-01 3.92E-01
27 singlet -67.873490 5.66 45665 218.990 1.34E-03 1.29E-02 9.57E-02 -1.90E-02 9.84E-02
28 singlet -67.873406 5.66 45683 218.902 1.39E-03 5.80E-02 1.98E-02 7.92E-02 1.00E-01
29 singlet -67.871058 5.73 46198 216.460 3.80E-03 -1.34E-02 8.39E-02 -1.41E-01 1.64E-01
30 singlet -67.867121 5.83 47062 212.486 5.16E-03 -1.86E-01 3.20E-02 2.09E-02 1.90E-01
31 singlet -67.865480 5.88 47423 210.872 5.92E-04 8.59E-04 -6.40E-02 -2.88E-03 6.41E-02
32 singlet -67.864318 5.91 47678 209.744 5.78E-02 5.17E-01 1.11E-01 3.44E-01 6.32E-01
33 singlet -67.861986 5.97 48189 207.517 8.90E-02 1.56E-01 -5.25E-01 5.54E-01 7.79E-01
34 singlet -67.860086 6.03 48606 205.737 6.52E-02 5.65E-01 3.11E-01 1.56E-01 6.64E-01
35 singlet -67.858655 6.07 48921 204.415 4.21E-02 -2.24E-01 4.66E-01 -1.24E-01 5.32E-01
36 singlet -67.856931 6.11 49299 202.847 2.66E-02 -1.13E-01 -3.05E-01 -2.68E-01 4.22E-01
37 singlet -67.855612 6.15 49588 201.662 7.68E-02 3.69E-01 6.11E-01 1.30E-02 7.14E-01
38 singlet -67.855247 6.16 49669 201.337 1.66E-02 -2.77E-01 -1.60E-01 8.90E-02 3.32E-01
39 singlet -67.854436 6.18 49846 200.618 3.48E-02 5.23E-02 -2.13E-01 4.26E-01 4.79E-01
40 singlet -67.853574 6.20 50036 199.860 1.29E-01 -1.63E-01 -5.55E-01 -7.19E-01 9.23E-01
41 singlet -67.851516 6.26 50487 198.072 3.07E-02 -1.36E-01 3.82E-01 -1.88E-01 4.48E-01
42 singlet -67.851018 6.27 50597 197.644 2.73E-02 -1.42E-01 -8.69E-02 3.87E-01 4.21E-01
43 singlet -67.847696 6.36 51326 194.836 8.79E-03 -9.28E-02 1.66E-01 -1.41E-01 2.37E-01
44 singlet -67.846588 6.39 51569 193.918 1.76E-02 5.04E-03 1.55E-02 -3.35E-01 3.35E-01
45 singlet -67.845646 6.42 51776 193.143 2.00E-03 1.54E-02 1.08E-01 -2.70E-02 1.13E-01
46 singlet -67.844179 6.46 52098 191.949 5.59E-02 -1.65E-01 -4.85E-01 3.00E-01 5.94E-01
47 singlet -67.843231 6.48 52306 191.186 3.76E-03 8.85E-02 -2.05E-02 1.24E-01 1.53E-01
48 singlet -67.842520 6.50 52462 190.617 2.92E-02 2.20E-01 6.63E-02 -3.61E-01 4.28E-01
49 singlet -67.842292 6.51 52512 190.436 4.60E-02 4.98E-01 1.03E-02 1.99E-01 5.37E-01
50 singlet -67.838668 6.61 53307 187.594 3.14E-02 1.04E-01 4.99E-02 4.25E-01 4.40E-01
51 singlet -67.836791 6.66 53719 186.155 2.69E-02 1.50E-01 -3.68E-01 -8.46E-02 4.06E-01
52 singlet -67.834157 6.73 54297 184.174 1.08E-02 1.59E-01 4.27E-02 1.96E-01 2.56E-01
53 singlet -67.833841 6.74 54367 183.939 2.74E-02 -2.25E-01 2.83E-01 -1.88E-01 4.08E-01
54 singlet -67.832903 6.77 54572 183.245 3.05E-02 2.71E-01 -1.43E-01 -2.99E-01 4.29E-01
55 singlet -67.832299 6.78 54705 182.801 7.77E-03 -4.63E-02 -8.96E-02 1.91E-01 2.16E-01
56 singlet -67.831939 6.79 54784 182.537 1.41E-02 -1.11E-01 -2.40E-01 -1.21E-01 2.91E-01
57 singlet -67.830999 6.82 54990 181.852 7.25E-03 7.76E-02 -4.21E-03 1.93E-01 2.08E-01
58 singlet -67.830034 6.84 55202 181.155 1.98E-03 3.45E-03 9.35E-02 5.54E-02 1.08E-01
59 singlet -67.829887 6.85 55234 181.049 2.23E-03 1.01E-01 3.06E-02 4.65E-02 1.15E-01
60 singlet -67.828219 6.89 55600 179.857 2.01E-02 2.69E-01 -8.05E-02 2.01E-01 3.45E-01
61 singlet -67.827658 6.91 55723 179.460 4.20E-02 -4.15E-01 6.07E-02 2.69E-01 4.98E-01
62 singlet -67.827623 6.91 55731 179.434 9.31E-03 -2.31E-01 2.77E-02 -2.52E-02 2.34E-01
63 singlet -67.825970 6.95 56094 178.274 9.65E-02 -5.81E-01 1.02E-01 -4.67E-01 7.52E-01
64 singlet -67.825421 6.97 56214 177.892 2.96E-02 -3.32E-01 2.43E-01 6.16E-02 4.16E-01
65 singlet -67.823736 7.02 56584 176.729 4.87E-03 4.03E-02 -1.63E-01 2.70E-03 1.68E-01
66 singlet -67.823329 7.03 56674 176.451 2.41E-03 8.84E-03 -2.95E-02 -1.14E-01 1.18E-01
67 singlet -67.821830 7.07 57003 175.433 6.89E-02 -3.77E-01 2.61E-03 5.05E-01 6.31E-01
68 singlet -67.821132 7.09 57156 174.962 3.37E-02 -8.76E-02 2.80E-02 4.31E-01 4.41E-01
69 singlet -67.819906 7.12 57425 174.142 7.90E-03 4.63E-02 1.03E-01 -1.80E-01 2.12E-01
70 singlet -67.819436 7.13 57528 173.830 1.33E-02 -7.25E-02 -3.39E-02 -2.64E-01 2.76E-01
71 singlet -67.818422 7.16 57751 173.160 2.29E-03 -1.00E-01 -5.36E-02 1.31E-02 1.14E-01
72 singlet -67.817574 7.18 57937 172.604 3.69E-03 -1.01E-01 7.24E-02 7.39E-02 1.44E-01
73 singlet -67.817513 7.18 57950 172.564 3.27E-02 3.86E-01 -1.15E-01 -1.51E-01 4.31E-01
74 singlet -67.816238 7.22 58230 171.735 1.67E-02 -1.23E-01 -5.02E-02 2.77E-01 3.08E-01
75 singlet -67.815717 7.23 58344 171.398 9.25E-04 -1.91E-02 -6.79E-02 -1.55E-02 7.22E-02
76 singlet -67.815120 7.25 58475 171.014 4.41E-02 3.47E-01 -3.51E-01 -6.47E-02 4.98E-01
77 singlet -67.814559 7.27 58598 170.655 2.49E-02 -1.05E-01 9.53E-02 -3.46E-01 3.74E-01
78 singlet -67.812778 7.31 58989 169.524 2.58E-03 7.08E-02 -1.41E-03 -9.70E-02 1.20E-01
79 singlet -67.811967 7.34 59167 169.014 1.74E-02 -2.40E-01 8.54E-02 1.79E-01 3.12E-01
80 singlet -67.811086 7.36 59361 168.463 3.38E-02 -2.95E-01 3.15E-01 -3.15E-02 4.33E-01
81 singlet -67.810817 7.37 59420 168.296 2.67E-02 -5.59E-02 1.65E-01 -3.42E-01 3.85E-01
82 singlet -67.809311 7.41 59750 167.365 2.75E-03 -1.10E-01 2.96E-02 -4.55E-02 1.23E-01
83 singlet -67.808899 7.42 59841 167.112 1.82E-02 -2.49E-01 1.38E-02 -1.94E-01 3.16E-01
84 singlet -67.808555 7.43 59916 166.902 4.76E-03 1.33E-01 -9.03E-02 1.34E-02 1.61E-01
85 singlet -67.808413 7.43 59947 166.815 1.14E-02 -2.91E-02 2.29E-01 9.72E-02 2.51E-01
86 singlet -67.807594 7.45 60127 166.317 2.71E-02 7.96E-02 -3.64E-01 -9.76E-02 3.85E-01
87 singlet -67.807220 7.46 60209 166.090 1.14E-01 -3.59E-01 6.88E-01 1.49E-01 7.90E-01
88 singlet -67.805711 7.51 60540 165.181 1.29E-01 4.40E-02 -7.74E-01 -3.23E-01 8.40E-01
89 singlet -67.804854 7.53 60728 164.669 5.81E-03 -7.54E-02 6.09E-02 1.48E-01 1.77E-01
90 singlet -67.804565 7.54 60792 164.497 9.66E-02 -6.10E-01 2.28E-01 3.12E-01 7.23E-01
91 singlet -67.804012 7.55 60913 164.170 6.69E-02 4.19E-01 4.24E-01 -7.64E-02 6.01E-01
92 singlet -67.803249 7.57 61081 163.719 4.87E-03 1.30E-01 -2.60E-02 9.23E-02 1.62E-01
93 singlet -67.803040 7.58 61126 163.597 1.28E-02 -1.84E-01 1.79E-01 -5.41E-02 2.63E-01
94 singlet -67.801832 7.61 61392 162.890 8.71E-02 -5.26E-02 -6.56E-01 1.84E-01 6.83E-01
95 singlet -67.801374 7.62 61492 162.624 5.66E-02 5.29E-01 1.36E-01 -6.72E-02 5.50E-01
96 singlet -67.799629 7.67 61875 161.618 3.10E-03 -9.66E-02 -5.45E-02 6.50E-02 1.28E-01
97 singlet -67.798593 7.70 62102 161.026 3.93E-03 -1.06E-01 8.06E-02 -5.40E-02 1.44E-01
98 singlet -67.798523 7.70 62118 160.986 1.72E-03 -6.93E-02 -1.08E-03 -6.57E-02 9.55E-02
99 singlet -67.798471 7.70 62129 160.956 1.49E-02 -7.57E-02 -9.83E-03 2.70E-01 2.81E-01
100 singlet -67.798269 7.71 62174 160.842 1.03E-02 -1.07E-01 7.92E-02 -1.92E-01 2.34E-01
101 singlet -67.797991 7.72 62235 160.684 1.42E-02 4.59E-02 3.28E-02 2.69E-01 2.74E-01
102 singlet -67.797703 7.72 62298 160.521 1.02E-02 1.71E-01 -6.91E-02 -1.40E-01 2.32E-01
103 singlet -67.795836 7.77 62708 159.472 3.03E-02 -2.00E-01 -3.37E-01 7.18E-02 3.98E-01
104 singlet -67.795281 7.79 62829 159.163 1.78E-02 -1.20E-01 2.37E-01 -1.49E-01 3.05E-01
105 singlet -67.795197 7.79 62848 159.116 3.51E-03 -4.35E-02 -1.27E-01 1.46E-02 1.35E-01
106 singlet -67.794864 7.80 62921 158.931 4.17E-02 1.48E-01 4.41E-01 3.85E-02 4.67E-01
107 singlet -67.794267 7.82 63052 158.601 2.45E-02 -3.45E-01 9.40E-02 3.72E-03 3.58E-01
108 singlet -67.793863 7.83 63141 158.378 1.32E-02 2.32E-01 -1.19E-01 -2.16E-02 2.62E-01
109 singlet -67.793339 7.84 63256 158.091 3.06E-02 -1.10E-01 3.70E-01 -1.00E-01 3.99E-01
110 singlet -67.792726 7.86 63390 157.755 8.40E-04 -1.98E-02 6.26E-02 7.06E-03 6.61E-02
111 singlet -67.792234 7.87 63498 157.487 1.66E-02 -2.25E-01 -1.91E-02 -1.87E-01 2.93E-01
112 singlet -67.792061 7.88 63536 157.393 3.26E-02 2.82E-02 -2.59E-01 3.17E-01 4.11E-01
113 singlet -67.791049 7.90 63758 156.844 2.42E-02 -2.24E-01 7.22E-02 -2.64E-01 3.53E-01
114 singlet -67.790894 7.91 63792 156.760 6.74E-03 1.46E-01 1.00E-01 -5.67E-02 1.86E-01
115 singlet -67.790448 7.92 63890 156.521 1.57E-03 -8.39E-02 3.21E-02 4.44E-03 8.99E-02
116 singlet -67.790223 7.93 63940 156.399 1.16E-02 -8.73E-02 -2.06E-01 9.69E-02 2.44E-01
117 singlet -67.788600 7.97 64296 155.533 1.08E-02 -5.04E-02 -1.55E-01 -1.69E-01 2.36E-01
118 singlet -67.787478 8.00 64542 154.940 1.56E-02 1.58E-01 1.67E-01 1.62E-01 2.82E-01
119 singlet -67.786683 8.02 64716 154.522 3.02E-02 -1.76E-01 7.62E-02 -3.41E-01 3.92E-01
120 singlet -67.786089 8.04 64847 154.211 1.88E-04 1.67E-02 -1.78E-02 1.88E-02 3.09E-02
121 singlet -67.785252 8.06 65031 153.775 1.91E-03 -1.05E-02 -6.03E-02 -7.70E-02 9.84E-02
122 singlet -67.784796 8.08 65131 153.539 3.92E-03 1.22E-01 6.67E-02 1.87E-02 1.40E-01
123 singlet -67.784383 8.09 65221 153.326 6.56E-03 -1.15E-01 7.33E-02 -1.20E-01 1.82E-01
124 singlet -67.784314 8.09 65236 153.290 1.44E-02 -6.89E-02 -2.23E-01 1.35E-01 2.69E-01
125 singlet -67.784144 8.09 65274 153.203 1.90E-02 4.10E-02 -2.68E-01 1.49E-01 3.10E-01
126 singlet -67.783540 8.11 65406 152.892 2.71E-03 -1.23E-02 -1.12E-01 -2.95E-02 1.16E-01
127 singlet -67.782859 8.13 65556 152.544 1.93E-02 2.36E-01 -1.88E-01 7.60E-02 3.12E-01
128 singlet -67.782024 8.15 65739 152.118 2.42E-02 -1.49E-02 -3.40E-01 7.19E-02 3.48E-01
129 singlet -67.781528 8.16 65848 151.867 1.35E-02 -2.54E-01 4.49E-02 2.93E-02 2.60E-01
130 singlet -67.781326 8.17 65892 151.765 5.22E-03 -5.97E-02 -1.49E-01 1.45E-02 1.61E-01
131 singlet -67.781072 8.18 65948 151.637 1.49E-02 3.24E-02 5.50E-02 -2.65E-01 2.73E-01
132 singlet -67.780137 8.20 66153 151.166 6.06E-02 1.73E-01 4.99E-01 1.50E-01 5.49E-01
133 singlet -67.779901 8.21 66205 151.047 4.72E-03 -8.13E-02 -9.41E-02 8.96E-02 1.53E-01
134 singlet -67.779075 8.23 66386 150.635 1.11E-02 1.50E-01 -5.48E-02 -1.72E-01 2.35E-01
135 singlet -67.778693 8.24 66470 150.445 8.58E-03 -7.20E-02 1.91E-01 -2.23E-02 2.06E-01
136 singlet -67.778061 8.26 66609 150.132 3.46E-03 -1.03E-01 -1.78E-02 -7.74E-02 1.30E-01
137 singlet -67.777910 8.26 66642 150.057 1.39E-02 2.48E-01 6.62E-02 -4.89E-02 2.62E-01
138 singlet -67.777476 8.27 66737 149.843 1.84E-02 1.20E-01 -2.75E-01 -1.76E-02 3.01E-01
139 singlet -67.777004 8.29 66841 149.611 3.02E-02 1.17E-02 -3.59E-01 1.40E-01 3.86E-01
140 singlet -67.776100 8.31 67039 149.168 9.02E-03 3.43E-02 -1.29E-01 1.62E-01 2.10E-01
141 singlet -67.775602 8.33 67148 148.925 8.57E-03 6.29E-02 -1.20E-01 1.53E-01 2.05E-01
142 singlet -67.775462 8.33 67179 148.857 1.27E-02 2.03E-01 -1.36E-01 4.95E-02 2.50E-01
143 singlet -67.774893 8.34 67304 148.581 2.04E-02 -3.15E-01 1.82E-02 -1.65E-02 3.16E-01
144 singlet -67.773753 8.38 67554 148.031 8.34E-03 -5.81E-02 -1.06E-01 -1.61E-01 2.01E-01
145 singlet -67.773458 8.38 67619 147.889 7.79E-03 -1.50E-01 -7.30E-02 -9.94E-02 1.94E-01
146 singlet -67.772882 8.40 67745 147.613 5.78E-03 1.42E-01 5.62E-02 -6.82E-02 1.67E-01
147 singlet -67.772207 8.42 67894 147.291 1.17E-02 -1.02E-01 2.14E-01 2.05E-02 2.38E-01
148 singlet -67.771994 8.42 67940 147.189 1.15E-02 -1.41E-01 -1.07E-02 1.89E-01 2.36E-01
149 singlet -67.771436 8.44 68063 146.925 7.24E-03 1.18E-01 -2.07E-02 -1.43E-01 1.87E-01
150 singlet -67.770980 8.45 68163 146.709 9.01E-02 -5.77E-01 -2.79E-01 1.55E-01 6.59E-01
151 singlet -67.770544 8.46 68259 146.503 1.03E-03 -2.99E-02 5.60E-02 3.13E-02 7.07E-02
152 singlet -67.769989 8.48 68380 146.242 1.79E-02 -2.50E-01 -1.28E-01 8.56E-02 2.94E-01
153 singlet -67.769410 8.49 68507 145.971 1.25E-02 -2.44E-01 -3.70E-03 1.75E-02 2.45E-01
154 singlet -67.769240 8.50 68545 145.892 2.10E-03 6.47E-02 -6.92E-02 -3.35E-02 1.00E-01
155 singlet -67.768382 8.52 68733 145.492 3.51E-03 -8.92E-02 8.09E-02 4.83E-02 1.29E-01
156 singlet -67.767683 8.54 68887 145.168 6.48E-04 -2.11E-02 -1.57E-02 -4.90E-02 5.56E-02
157 singlet -67.767515 8.55 68923 145.090 2.98E-03 -4.29E-02 6.68E-02 8.92E-02 1.19E-01
158 singlet -67.766973 8.56 69042 144.840 2.17E-03 5.53E-03 2.52E-03 1.01E-01 1.01E-01
159 singlet -67.765849 8.59 69289 144.324 3.74E-02 -3.81E-01 8.57E-02 -1.59E-01 4.21E-01
160 singlet -67.765635 8.60 69336 144.227 2.12E-02 -1.34E-02 -3.07E-01 -7.84E-02 3.17E-01
161 singlet -67.765334 8.60 69402 144.089 3.20E-03 -7.76E-02 -9.50E-02 1.11E-02 1.23E-01
162 singlet -67.765225 8.61 69426 144.040 6.80E-04 1.01E-02 -4.20E-02 -3.69E-02 5.68E-02
163 singlet -67.764844 8.62 69510 143.866 4.98E-03 -1.28E-01 8.33E-02 7.21E-03 1.53E-01
164 singlet -67.764762 8.62 69528 143.829 4.33E-03 1.10E-01 4.34E-02 8.01E-02 1.43E-01
165 singlet -67.764611 8.62 69561 143.761 8.75E-03 -1.52E-01 -1.85E-02 -1.33E-01 2.03E-01
166 singlet -67.764254 8.63 69639 143.599 6.74E-03 -1.62E-01 -3.07E-02 -6.77E-02 1.78E-01
167 singlet -67.763720 8.65 69756 143.358 1.26E-02 1.54E-01 1.11E-01 1.53E-01 2.44E-01
168 singlet -67.762677 8.68 69985 142.889 2.53E-02 2.60E-01 2.14E-01 -7.44E-02 3.45E-01
169 singlet -67.761817 8.70 70174 142.505 5.01E-02 4.34E-01 -9.70E-02 -1.93E-01 4.85E-01
170 singlet -67.761447 8.71 70255 142.340 8.55E-04 -2.13E-02 -1.68E-02 5.72E-02 6.33E-02
171 singlet -67.760964 8.72 70361 142.126 2.00E-02 4.75E-02 -1.21E-01 -2.76E-01 3.05E-01
172 singlet -67.760644 8.73 70431 141.984 1.71E-02 1.66E-01 -8.43E-02 -2.12E-01 2.82E-01
173 singlet -67.760408 8.74 70483 141.880 3.83E-02 -3.53E-01 2.31E-01 1.85E-02 4.22E-01
174 singlet -67.759983 8.75 70576 141.692 5.90E-02 4.55E-01 -2.58E-01 -3.77E-02 5.24E-01
175 singlet -67.759545 8.76 70673 141.499 2.19E-02 -1.32E-01 -1.03E-01 -2.71E-01 3.19E-01
176 singlet -67.759403 8.77 70704 141.437 2.70E-02 -6.36E-02 -2.13E-01 -2.76E-01 3.54E-01
177 singlet -67.759287 8.77 70729 141.386 1.13E-03 -6.99E-02 -4.21E-03 -1.93E-02 7.26E-02
178 singlet -67.759075 8.77 70776 141.293 9.16E-03 -7.33E-02 1.68E-01 -9.45E-02 2.06E-01
179 singlet -67.758916 8.78 70811 141.223 9.29E-03 -1.35E-01 -1.00E-01 -1.21E-01 2.07E-01
180 singlet -67.758620 8.79 70876 141.094 2.21E-03 -4.99E-02 -3.69E-02 8.02E-02 1.01E-01
181 singlet -67.758384 8.79 70927 140.991 3.28E-02 -3.53E-01 -9.05E-02 -1.37E-01 3.90E-01
182 singlet -67.758128 8.80 70984 140.879 1.78E-02 -2.79E-01 5.34E-03 6.61E-02 2.87E-01
183 singlet -67.757098 8.83 71210 140.432 7.56E-04 -3.72E-02 4.42E-02 -1.22E-02 5.91E-02
184 singlet -67.756800 8.84 71275 140.303 5.80E-03 1.19E-01 5.76E-02 -9.55E-02 1.63E-01
185 singlet -67.756625 8.84 71313 140.227 2.22E-02 9.02E-02 -1.68E-01 -2.57E-01 3.20E-01
186 singlet -67.756273 8.85 71391 140.076 4.33E-02 4.20E-01 -9.26E-02 -1.18E-01 4.47E-01
187 singlet -67.756080 8.86 71433 139.993 3.05E-02 1.15E-01 -2.55E-01 -2.49E-01 3.75E-01
188 singlet -67.755453 8.87 71571 139.724 3.84E-02 -2.48E-01 2.81E-01 1.88E-01 4.20E-01
189 singlet -67.755128 8.88 71642 139.584 5.28E-02 -3.06E-01 -2.95E-01 -2.48E-01 4.92E-01
190 singlet -67.754658 8.90 71745 139.384 1.78E-02 1.29E-01 2.46E-01 6.23E-02 2.85E-01
191 singlet -67.754088 8.91 71870 139.141 1.65E-02 -8.02E-02 1.84E-01 1.87E-01 2.75E-01
192 singlet -67.753888 8.92 71914 139.056 9.06E-03 1.62E-01 -1.17E-01 3.80E-02 2.03E-01
193 singlet -67.753692 8.92 71957 138.973 1.76E-02 7.68E-02 1.46E-01 2.30E-01 2.83E-01
194 singlet -67.753152 8.94 72076 138.744 7.31E-03 -1.37E-01 2.27E-02 1.18E-01 1.82E-01
195 singlet -67.752783 8.95 72157 138.589 1.22E-02 2.32E-01 -3.86E-02 -8.88E-03 2.36E-01
196 singlet -67.752664 8.95 72183 138.539 4.77E-02 2.91E-01 -2.52E-01 -2.63E-01 4.66E-01
197 singlet -67.752444 8.96 72231 138.446 3.75E-03 -2.29E-02 -1.82E-02 -1.27E-01 1.30E-01
198 singlet -67.751448 8.98 72450 138.028 1.24E-02 1.42E-01 -8.75E-02 -1.68E-01 2.37E-01
199 singlet -67.750859 9.00 72579 137.782 5.42E-03 -7.96E-02 5.19E-02 1.24E-01 1.56E-01
200 singlet -67.750792 9.00 72594 137.755 3.90E-03 1.03E-01 7.75E-02 3.00E-02 1.33E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.40Osc. strength : 1.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.0140 94a -8.6185 86.47
92a -13.0140 95a -8.3245 2.21
92a -13.0140 96a -7.9668 8.42
92a -13.0140 97a -7.7673 2.12

2 singlet∆E (eV): 3.44Osc. strength : 3.68E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -12.8980 94a -8.6185 1.16
93a -12.8980 95a -8.3245 6.01
93a -12.8980 96a -7.9668 28.01
93a -12.8980 97a -7.7673 63.09

3 singlet∆E (eV): 3.45Osc. strength : 1.74E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.0140 94a -8.6185 8.52
92a -13.0140 95a -8.3245 5.05
92a -13.0140 96a -7.9668 69.48
92a -13.0140 97a -7.7673 14.82

4 singlet∆E (eV): 3.52Osc. strength : 1.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -12.8980 94a -8.6185 34.16
93a -12.8980 95a -8.3245 58.54
93a -12.8980 97a -7.7673 6.27

5 singlet∆E (eV): 3.61Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 94a -8.6185 8.86
90a -13.3119 94a -8.6185 10.75
90a -13.3119 95a -8.3245 1.56
91a -13.0883 94a -8.6185 75.64

6 singlet∆E (eV): 3.77Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 94a -8.6185 9.21
90a -13.3119 94a -8.6185 21.2
90a -13.3119 95a -8.3245 16.27
91a -13.0883 94a -8.6185 5.7
91a -13.0883 95a -8.3245 45.04

7 singlet∆E (eV): 3.84Osc. strength : 3.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 94a -8.6185 2.25
93a -12.8980 94a -8.6185 62.98
93a -12.8980 95a -8.3245 34.01

8 singlet∆E (eV): 3.87Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 94a -8.6185 74.9
89a -13.4434 95a -8.3245 1.74
90a -13.3119 94a -8.6185 8.76
90a -13.3119 95a -8.3245 3.5
91a -13.0883 94a -8.6185 5.45
91a -13.0883 95a -8.3245 2.46
93a -12.8980 94a -8.6185 1.6

9 singlet∆E (eV): 4.02Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 95a -8.3245 1.26
90a -13.3119 94a -8.6185 54.11
91a -13.0883 94a -8.6185 8.6
91a -13.0883 95a -8.3245 33.96

10 singlet∆E (eV): 4.13Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 95a -8.3245 3.94
90a -13.3119 94a -8.6185 3.95
90a -13.3119 95a -8.3245 73.3
91a -13.0883 94a -8.6185 2.56
91a -13.0883 95a -8.3245 11.44
92a -13.0140 95a -8.3245 3.13

11 singlet∆E (eV): 4.18Osc. strength : 9.73E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -13.3119 95a -8.3245 1.6
91a -13.0883 95a -8.3245 2.94
92a -13.0140 94a -8.6185 4.3
92a -13.0140 95a -8.3245 88.08
92a -13.0140 96a -7.9668 2.6

12 singlet∆E (eV): 4.41Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 94a -8.6185 2.96
89a -13.4434 95a -8.3245 90.15
90a -13.3119 95a -8.3245 1.83
91a -13.0883 95a -8.3245 2.34

13 singlet∆E (eV): 4.53Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0883 96a -7.9668 5.19
93a -12.8980 96a -7.9668 66.32
93a -12.8980 97a -7.7673 26.52

14 singlet∆E (eV): 4.56Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 96a -7.9668 11.26
90a -13.3119 96a -7.9668 3.87
91a -13.0883 96a -7.9668 74.92
93a -12.8980 96a -7.9668 4.41
93a -12.8980 97a -7.7673 2.11

15 singlet∆E (eV): 4.73Osc. strength : 9.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 97a -7.7673 1.74
90a -13.3119 96a -7.9668 35.69
90a -13.3119 97a -7.7673 3.01
91a -13.0883 96a -7.9668 1.87
91a -13.0883 97a -7.7673 49.44
92a -13.0140 97a -7.7673 6.1

16 singlet∆E (eV): 4.77Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -13.3119 96a -7.9668 5.24
91a -13.0883 97a -7.7673 2.4
92a -13.0140 96a -7.9668 16.49
92a -13.0140 97a -7.7673 75.02

17 singlet∆E (eV): 4.80Osc. strength : 8.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 96a -7.9668 11.79
89a -13.4434 97a -7.7673 1.68
90a -13.3119 96a -7.9668 32.25
90a -13.3119 97a -7.7673 24.25
91a -13.0883 96a -7.9668 6.51
91a -13.0883 97a -7.7673 20.56

18 singlet∆E (eV): 5.02Osc. strength : 1.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 96a -7.9668 35.78
89a -13.4434 97a -7.7673 49.04
90a -13.3119 96a -7.9668 2.77
90a -13.3119 97a -7.7673 5.46
91a -13.0883 96a -7.9668 2.57
91a -13.0883 97a -7.7673 1.46

19 singlet∆E (eV): 5.22Osc. strength : 6.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 96a -7.9668 3.14
89a -13.4434 97a -7.7673 23.01
90a -13.3119 97a -7.7673 43.73
91a -13.0883 96a -7.9668 2.44
91a -13.0883 97a -7.7673 3.74
91a -13.0883 98a -6.9994 1.28
93a -12.8980 98a -6.9994 12.29

20 singlet∆E (eV): 5.30Osc. strength : 1.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 96a -7.9668 9.39
89a -13.4434 97a -7.7673 9.88
90a -13.3119 96a -7.9668 1.52
91a -13.0883 96a -7.9668 1.27
91a -13.0883 97a -7.7673 1.42
91a -13.0883 98a -6.9994 20.03
92a -13.0140 98a -6.9994 8.15
93a -12.8980 98a -6.9994 41.47

21 singlet∆E (eV): 5.32Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.8030 94a -8.6185 4.49
91a -13.0883 98a -6.9994 56.27
91a -13.0883 99a -6.5581 1.81
92a -13.0140 98a -6.9994 1.05
93a -12.8980 98a -6.9994 31.46

22 singlet∆E (eV): 5.35Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.8030 94a -8.6185 93.02
91a -13.0883 98a -6.9994 3.38

23 singlet∆E (eV): 5.38Osc. strength : 2.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 96a -7.9668 8.19
89a -13.4434 97a -7.7673 4.22
89a -13.4434 98a -6.9994 1.12
90a -13.3119 96a -7.9668 7.89
90a -13.3119 97a -7.7673 12.38
90a -13.3119 98a -6.9994 1.06
91a -13.0883 97a -7.7673 9.44
91a -13.0883 98a -6.9994 11.22
91a -13.0883 99a -6.5581 3.24
92a -13.0140 98a -6.9994 24.36

24 singlet∆E (eV): 5.46Osc. strength : 2.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 96a -7.9668 9.55
89a -13.4434 97a -7.7673 5.37
90a -13.3119 96a -7.9668 4.33
90a -13.3119 97a -7.7673 1.39
90a -13.3119 98a -6.9994 1.13
91a -13.0883 97a -7.7673 4.08
91a -13.0883 99a -6.5581 1.38
92a -13.0140 98a -6.9994 61.19
92a -13.0140 100a -6.1624 3.93

25 singlet∆E (eV): 5.54Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 94a -8.6185 79.64
87a -14.9403 95a -8.3245 1.09
90a -13.3119 98a -6.9994 14.82

26 singlet∆E (eV): 5.55Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 94a -8.6185 15.62
90a -13.3119 98a -6.9994 74.45
90a -13.3119 99a -6.5581 2.57
91a -13.0883 99a -6.5581 1.94

27 singlet∆E (eV): 5.66Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.8030 95a -8.3245 58.32
89a -13.4434 98a -6.9994 32.42
91a -13.0883 99a -6.5581 5.07

28 singlet∆E (eV): 5.66Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 95a -8.3245 1.29
88a -14.8030 95a -8.3245 38.97
89a -13.4434 98a -6.9994 46.07
89a -13.4434 99a -6.5581 1.05
91a -13.0883 99a -6.5581 8.69

29 singlet∆E (eV): 5.73Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -12.8980 98a -6.9994 2.66
93a -12.8980 99a -6.5581 90.99
93a -12.8980 101a -5.8204 3.03
93a -12.8980 102a -5.6241 1.21

30 singlet∆E (eV): 5.83Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 94a -8.6185 17.88
87a -14.9403 95a -8.3245 3.11
89a -13.4434 98a -6.9994 5.66
89a -13.4434 99a -6.5581 2.16
90a -13.3119 99a -6.5581 6.4
91a -13.0883 98a -6.9994 2.09
91a -13.0883 99a -6.5581 50.15
91a -13.0883 100a -6.1624 1.03
92a -13.0140 100a -6.1624 2.07

31 singlet∆E (eV): 5.88Osc. strength : 5.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 94a -8.6185 1.02
92a -13.0140 98a -6.9994 1.02
92a -13.0140 99a -6.5581 92.23
92a -13.0140 100a -6.1624 2

32 singlet∆E (eV): 5.91Osc. strength : 5.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 96a -7.9668 1.12
86a -15.2228 94a -8.6185 36.42
86a -15.2228 95a -8.3245 13.11
87a -14.9403 95a -8.3245 14.6
89a -13.4434 98a -6.9994 1.17
90a -13.3119 99a -6.5581 8.32
91a -13.0883 99a -6.5581 13.69
92a -13.0140 99a -6.5581 1.71

33 singlet∆E (eV): 5.97Osc. strength : 8.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 96a -7.9668 1.01
85a -16.1390 97a -7.7673 2.81
86a -15.2228 94a -8.6185 3.32
87a -14.9403 95a -8.3245 32.59
87a -14.9403 96a -7.9668 1.32
87a -14.9403 97a -7.7673 1.96
89a -13.4434 98a -6.9994 1.23
90a -13.3119 98a -6.9994 1.28
90a -13.3119 99a -6.5581 26.58
90a -13.3119 100a -6.1624 1.2

34 singlet∆E (eV): 6.03Osc. strength : 6.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 94a -8.6185 3.08
86a -15.2228 95a -8.3245 4.88
86a -15.2228 96a -7.9668 1.13
87a -14.9403 95a -8.3245 3.59
89a -13.4434 96a -7.9668 1
91a -13.0883 100a -6.1624 1.67
92a -13.0140 98a -6.9994 1.43
92a -13.0140 99a -6.5581 1.28
92a -13.0140 100a -6.1624 67.66
92a -13.0140 103a -5.4745 5.78

35 singlet∆E (eV): 6.07Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 97a -7.7673 2.13
86a -15.2228 94a -8.6185 2.63
86a -15.2228 95a -8.3245 22.21
87a -14.9403 95a -8.3245 16.8
87a -14.9403 97a -7.7673 1.37
89a -13.4434 99a -6.5581 6.81
90a -13.3119 98a -6.9994 1.31
90a -13.3119 99a -6.5581 27.32
91a -13.0883 99a -6.5581 1.49
91a -13.0883 100a -6.1624 4.62

36 singlet∆E (eV): 6.11Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 94a -8.6185 3.01
86a -15.2228 95a -8.3245 18.1
88a -14.8030 96a -7.9668 7.4
89a -13.4434 99a -6.5581 12.91
89a -13.4434 103a -5.4745 1.01
90a -13.3119 99a -6.5581 9.96
90a -13.3119 100a -6.1624 5.22
91a -13.0883 99a -6.5581 2.44
91a -13.0883 100a -6.1624 31.56
91a -13.0883 101a -5.8204 1

37 singlet∆E (eV): 6.15Osc. strength : 7.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 96a -7.9668 3.35
86a -15.2228 94a -8.6185 12.56
86a -15.2228 95a -8.3245 32.24
88a -14.8030 96a -7.9668 10.76
89a -13.4434 99a -6.5581 3.92
89a -13.4434 100a -6.1624 4.97
90a -13.3119 100a -6.1624 2.83
91a -13.0883 100a -6.1624 21.01

38 singlet∆E (eV): 6.16Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 94a -8.6185 1.06
87a -14.9403 95a -8.3245 1.34
88a -14.8030 96a -7.9668 68.73
89a -13.4434 99a -6.5581 2
89a -13.4434 100a -6.1624 1.13
90a -13.3119 99a -6.5581 1.43
90a -13.3119 100a -6.1624 1.2
91a -13.0883 100a -6.1624 9.65
93a -12.8980 101a -5.8204 4.32
93a -12.8980 102a -5.6241 1.28

39 singlet∆E (eV): 6.18Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 96a -7.9668 4.51
87a -14.9403 97a -7.7673 1.92
88a -14.8030 96a -7.9668 9.44
89a -13.4434 99a -6.5581 3.35
93a -12.8980 99a -6.5581 3.07
93a -12.8980 100a -6.1624 15.17
93a -12.8980 101a -5.8204 40.92
93a -12.8980 102a -5.6241 11.67
93a -12.8980 103a -5.4745 3.03
93a -12.8980 108a -4.8003 2.02

40 singlet∆E (eV): 6.20Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 96a -7.9668 1.1
86a -15.2228 94a -8.6185 4.24
86a -15.2228 95a -8.3245 3.12
86a -15.2228 96a -7.9668 2.52
87a -14.9403 95a -8.3245 1.46
87a -14.9403 97a -7.7673 1.12
89a -13.4434 98a -6.9994 5.34
89a -13.4434 99a -6.5581 46.36
89a -13.4434 100a -6.1624 3.29
90a -13.3119 98a -6.9994 1.26

41 singlet∆E (eV): 6.26Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 95a -8.3245 2.27
87a -14.9403 96a -7.9668 27.95
93a -12.8980 100a -6.1624 41.88
93a -12.8980 101a -5.8204 14.57
93a -12.8980 102a -5.6241 8.35

42 singlet∆E (eV): 6.27Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 95a -8.3245 1.24
87a -14.9403 96a -7.9668 54.34
93a -12.8980 100a -6.1624 36.14

43 singlet∆E (eV): 6.36Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.8030 97a -7.7673 93.66
89a -13.4434 100a -6.1624 1.99

44 singlet∆E (eV): 6.39Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.8030 97a -7.7673 2.13
89a -13.4434 99a -6.5581 2.11
89a -13.4434 100a -6.1624 65.13
89a -13.4434 103a -5.4745 1.23
90a -13.3119 99a -6.5581 1.54
90a -13.3119 101a -5.8204 1.95
91a -13.0883 100a -6.1624 8.04
91a -13.0883 101a -5.8204 4.48
91a -13.0883 103a -5.4745 5.37

45 singlet∆E (eV): 6.42Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 99a -6.5581 3.43
89a -13.4434 100a -6.1624 7.97
90a -13.3119 100a -6.1624 4.7
90a -13.3119 101a -5.8204 15.87
90a -13.3119 102a -5.6241 4.71
90a -13.3119 103a -5.4745 1.51
91a -13.0883 101a -5.8204 40.87
91a -13.0883 102a -5.6241 7.19
91a -13.0883 108a -4.8003 1.14
93a -12.8980 102a -5.6241 1.79

46 singlet∆E (eV): 6.46Osc. strength : 5.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 96a -7.9668 4.88
86a -15.2228 97a -7.7673 1.32
87a -14.9403 95a -8.3245 2.96
87a -14.9403 96a -7.9668 3.51
87a -14.9403 97a -7.7673 57.26
90a -13.3119 100a -6.1624 1.11
93a -12.8980 101a -5.8204 2.44
93a -12.8980 102a -5.6241 16.73

47 singlet∆E (eV): 6.48Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 100a -6.1624 1.51
90a -13.3119 100a -6.1624 66.36
90a -13.3119 103a -5.4745 1.19
91a -13.0883 100a -6.1624 8.38
91a -13.0883 101a -5.8204 1.57
91a -13.0883 102a -5.6241 3.35
91a -13.0883 103a -5.4745 1.77
93a -12.8980 101a -5.8204 2.72
93a -12.8980 102a -5.6241 7.38

48 singlet∆E (eV): 6.50Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 97a -7.7673 19.12
90a -13.3119 100a -6.1624 6.36
91a -13.0883 101a -5.8204 4.57
93a -12.8980 101a -5.8204 19.47
93a -12.8980 102a -5.6241 38.51
93a -12.8980 105a -5.0579 1.04
93a -12.8980 107a -4.8574 1.2

49 singlet∆E (eV): 6.51Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 96a -7.9668 75.16
86a -15.2228 97a -7.7673 1.91
87a -14.9403 97a -7.7673 5.04
91a -13.0883 102a -5.6241 1.79
92a -13.0140 101a -5.8204 1.29

50 singlet∆E (eV): 6.61Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 96a -7.9668 1.46
87a -14.9403 97a -7.7673 2.41
88a -14.8030 98a -6.9994 1.13
89a -13.4434 99a -6.5581 3.91
90a -13.3119 99a -6.5581 1.32
90a -13.3119 101a -5.8204 1.26
90a -13.3119 102a -5.6241 1.88
91a -13.0883 101a -5.8204 18.43
91a -13.0883 102a -5.6241 54.77
92a -13.0140 101a -5.8204 1.2

51 singlet∆E (eV): 6.66Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 96a -7.9668 1.85
91a -13.0883 101a -5.8204 1.37
91a -13.0883 102a -5.6241 1.35
92a -13.0140 100a -6.1624 5.06
92a -13.0140 101a -5.8204 47.63
92a -13.0140 102a -5.6241 8.66
92a -13.0140 103a -5.4745 17.8
92a -13.0140 104a -5.2351 9.81

52 singlet∆E (eV): 6.73Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 94a -8.6185 13.48
86a -15.2228 97a -7.7673 24.81
88a -14.8030 98a -6.9994 1.68
89a -13.4434 101a -5.8204 1.74
90a -13.3119 101a -5.8204 32.92
90a -13.3119 102a -5.6241 5.91
91a -13.0883 101a -5.8204 3.13
91a -13.0883 102a -5.6241 2.89
91a -13.0883 105a -5.0579 2.94

53 singlet∆E (eV): 6.74Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 96a -7.9668 2.57
86a -15.2228 97a -7.7673 61.5
90a -13.3119 101a -5.8204 17.29
90a -13.3119 102a -5.6241 3.61
91a -13.0883 101a -5.8204 1.8
91a -13.0883 102a -5.6241 2.02
91a -13.0883 103a -5.4745 1.73
91a -13.0883 105a -5.0579 1.52

54 singlet∆E (eV): 6.77Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 94a -8.6185 77.42
86a -15.2228 96a -7.9668 1.13
86a -15.2228 97a -7.7673 3.72
90a -13.3119 101a -5.8204 5.19
91a -13.0883 102a -5.6241 2.98
91a -13.0883 103a -5.4745 2.61

55 singlet∆E (eV): 6.78Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -12.8980 100a -6.1624 2.19
93a -12.8980 101a -5.8204 2.25
93a -12.8980 103a -5.4745 75.56
93a -12.8980 104a -5.2351 6.01
93a -12.8980 105a -5.0579 2.32
93a -12.8980 107a -4.8574 6.45

56 singlet∆E (eV): 6.79Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.0140 99a -6.5581 1.17
92a -13.0140 100a -6.1624 4.17
92a -13.0140 101a -5.8204 36.59
92a -13.0140 103a -5.4745 44.3
92a -13.0140 104a -5.2351 1.49
92a -13.0140 106a -4.9278 4.39
92a -13.0140 107a -4.8574 1.76
92a -13.0140 109a -4.7156 1.14

57 singlet∆E (eV): 6.82Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 94a -8.6185 3
85a -16.1390 95a -8.3245 1.43
88a -14.8030 98a -6.9994 1.17
89a -13.4434 100a -6.1624 1.24
89a -13.4434 101a -5.8204 2.24
89a -13.4434 102a -5.6241 7.01
90a -13.3119 102a -5.6241 43.14
91a -13.0883 101a -5.8204 6.35
91a -13.0883 102a -5.6241 3.03
91a -13.0883 103a -5.4745 13.9

58 singlet∆E (eV): 6.84Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.8030 98a -6.9994 4.25
89a -13.4434 100a -6.1624 1.92
89a -13.4434 101a -5.8204 2.99
89a -13.4434 103a -5.4745 1.31
90a -13.3119 102a -5.6241 1.93
91a -13.0883 103a -5.4745 17.13
92a -13.0140 101a -5.8204 2.6
92a -13.0140 102a -5.6241 48.05
92a -13.0140 103a -5.4745 6.36
92a -13.0140 105a -5.0579 1.2

59 singlet∆E (eV): 6.85Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 98a -6.9994 1.04
88a -14.8030 98a -6.9994 7.45
89a -13.4434 100a -6.1624 2.72
89a -13.4434 101a -5.8204 2.83
89a -13.4434 103a -5.4745 1.46
90a -13.3119 102a -5.6241 19.11
91a -13.0883 101a -5.8204 1.17
91a -13.0883 102a -5.6241 6.71
91a -13.0883 103a -5.4745 16.1
92a -13.0140 101a -5.8204 2.23

60 singlet∆E (eV): 6.89Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 4.21
87a -14.9403 98a -6.9994 25.12
88a -14.8030 98a -6.9994 25.83
90a -13.3119 101a -5.8204 8.16
91a -13.0883 103a -5.4745 13.19
91a -13.0883 104a -5.2351 7.71
91a -13.0883 105a -5.0579 1.64

61 singlet∆E (eV): 6.91Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 7.99
85a -16.1390 95a -8.3245 2.32
87a -14.9403 98a -6.9994 28.19
88a -14.8030 98a -6.9994 2.24
89a -13.4434 101a -5.8204 9.15
89a -13.4434 102a -5.6241 1.46
89a -13.4434 104a -5.2351 2.39
90a -13.3119 103a -5.4745 1.05
90a -13.3119 104a -5.2351 1.77
91a -13.0883 103a -5.4745 3.33

62 singlet∆E (eV): 6.91Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 1.16
91a -13.0883 104a -5.2351 2.58
92a -13.0140 101a -5.8204 2.94
92a -13.0140 102a -5.6241 2.82
92a -13.0140 103a -5.4745 4.86
92a -13.0140 104a -5.2351 70.11
92a -13.0140 106a -4.9278 6.25
92a -13.0140 108a -4.8003 1.57

63 singlet∆E (eV): 6.95Osc. strength : 9.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 14.19
87a -14.9403 98a -6.9994 19.5
88a -14.8030 98a -6.9994 13.81
89a -13.4434 101a -5.8204 11.49
89a -13.4434 102a -5.6241 8.94
89a -13.4434 103a -5.4745 5.42
90a -13.3119 99a -6.5581 1.04
90a -13.3119 103a -5.4745 1.41
90a -13.3119 105a -5.0579 2.04
91a -13.0883 99a -6.5581 1.01

64 singlet∆E (eV): 6.97Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 30.38
84a -16.3479 96a -7.9668 2.16
87a -14.9403 98a -6.9994 14.57
88a -14.8030 98a -6.9994 14.95
89a -13.4434 99a -6.5581 1.1
89a -13.4434 101a -5.8204 4.1
89a -13.4434 102a -5.6241 2.82
89a -13.4434 104a -5.2351 2.75
89a -13.4434 105a -5.0579 1.92
90a -13.3119 101a -5.8204 2.45

65 singlet∆E (eV): 7.02Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 95a -8.3245 3.84
89a -13.4434 101a -5.8204 3.08
90a -13.3119 103a -5.4745 6.95
91a -13.0883 107a -4.8574 1.47
93a -12.8980 101a -5.8204 1.89
93a -12.8980 103a -5.4745 1.2
93a -12.8980 104a -5.2351 10.87
93a -12.8980 105a -5.0579 35.63
93a -12.8980 106a -4.9278 1.92
93a -12.8980 107a -4.8574 14.54

66 singlet∆E (eV): 7.03Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 1.3
89a -13.4434 100a -6.1624 1.11
89a -13.4434 101a -5.8204 15.12
89a -13.4434 103a -5.4745 5.07
89a -13.4434 106a -4.9278 1.54
90a -13.3119 103a -5.4745 33.12
90a -13.3119 104a -5.2351 3.53
90a -13.3119 105a -5.0579 1.05
91a -13.0883 104a -5.2351 1.32
91a -13.0883 105a -5.0579 3.1

67 singlet∆E (eV): 7.07Osc. strength : 6.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 95a -8.3245 41.09
85a -16.1390 96a -7.9668 1.1
85a -16.1390 97a -7.7673 2.37
87a -14.9403 98a -6.9994 1.13
89a -13.4434 101a -5.8204 15.67
90a -13.3119 102a -5.6241 1.41
90a -13.3119 103a -5.4745 3.35
90a -13.3119 105a -5.0579 1.41
90a -13.3119 107a -4.8574 1.54
91a -13.0883 104a -5.2351 10.8

68 singlet∆E (eV): 7.09Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 3.44
85a -16.1390 95a -8.3245 12.43
89a -13.4434 101a -5.8204 21.52
89a -13.4434 102a -5.6241 11.51
89a -13.4434 104a -5.2351 1.43
90a -13.3119 101a -5.8204 2.99
90a -13.3119 103a -5.4745 4.9
90a -13.3119 104a -5.2351 5.91
91a -13.0883 102a -5.6241 1.08
91a -13.0883 104a -5.2351 8.18

69 singlet∆E (eV): 7.12Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -12.8980 102a -5.6241 2.23
93a -12.8980 103a -5.4745 6.84
93a -12.8980 104a -5.2351 49.43
93a -12.8980 105a -5.0579 5.01
93a -12.8980 106a -4.9278 17.57
93a -12.8980 107a -4.8574 9.23
93a -12.8980 108a -4.8003 4.59
93a -12.8980 112a -4.3122 1.43

70 singlet∆E (eV): 7.13Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 1.91
85a -16.1390 95a -8.3245 1.26
89a -13.4434 102a -5.6241 23.08
89a -13.4434 103a -5.4745 35.93
89a -13.4434 104a -5.2351 1.15
90a -13.3119 102a -5.6241 1.67
90a -13.3119 103a -5.4745 11.96
90a -13.3119 104a -5.2351 3.83
90a -13.3119 105a -5.0579 2.8
90a -13.3119 109a -4.7156 1.06

71 singlet∆E (eV): 7.16Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 98a -6.9994 1.03
92a -13.0140 102a -5.6241 8.78
92a -13.0140 103a -5.4745 1.32
92a -13.0140 105a -5.0579 33.78
92a -13.0140 106a -4.9278 40.16
92a -13.0140 110a -4.6042 4.81
92a -13.0140 111a -4.5049 1.4

72 singlet∆E (eV): 7.18Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 1.69
84a -16.3479 95a -8.3245 2.63
85a -16.1390 95a -8.3245 2.83
86a -15.2228 98a -6.9994 16.31
87a -14.9403 98a -6.9994 1.01
88a -14.8030 98a -6.9994 6.5
88a -14.8030 99a -6.5581 27.22
89a -13.4434 102a -5.6241 2.21
89a -13.4434 103a -5.4745 8.89
89a -13.4434 104a -5.2351 4.2

73 singlet∆E (eV): 7.18Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 5.74
84a -16.3479 95a -8.3245 6.47
86a -15.2228 98a -6.9994 13.74
88a -14.8030 99a -6.5581 1.96
89a -13.4434 101a -5.8204 1.91
89a -13.4434 102a -5.6241 23.78
89a -13.4434 103a -5.4745 9.57
90a -13.3119 102a -5.6241 1.04
90a -13.3119 103a -5.4745 1.57
90a -13.3119 105a -5.0579 3.36

74 singlet∆E (eV): 7.22Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -12.8980 102a -5.6241 2.29
93a -12.8980 103a -5.4745 2.08
93a -12.8980 104a -5.2351 18.38
93a -12.8980 106a -4.9278 17.75
93a -12.8980 108a -4.8003 22.53
93a -12.8980 109a -4.7156 19.15
93a -12.8980 110a -4.6042 8.01

75 singlet∆E (eV): 7.23Osc. strength : 9.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 95a -8.3245 5.3
85a -16.1390 95a -8.3245 1.95
86a -15.2228 98a -6.9994 51.49
87a -14.9403 98a -6.9994 1.08
88a -14.8030 98a -6.9994 1.71
88a -14.8030 99a -6.5581 5.57
89a -13.4434 102a -5.6241 2.66
89a -13.4434 104a -5.2351 8.02
90a -13.3119 103a -5.4745 1.58
91a -13.0883 103a -5.4745 1.47

76 singlet∆E (eV): 7.25Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 95a -8.3245 48.65
84a -16.3479 96a -7.9668 1.78
85a -16.1390 95a -8.3245 1.53
88a -14.8030 99a -6.5581 7.36
89a -13.4434 102a -5.6241 4.1
89a -13.4434 103a -5.4745 1.02
89a -13.4434 105a -5.0579 1.32
90a -13.3119 103a -5.4745 2.33
90a -13.3119 104a -5.2351 2.9
91a -13.0883 105a -5.0579 9.13

77 singlet∆E (eV): 7.27Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 95a -8.3245 18.93
84a -16.3479 96a -7.9668 1.11
85a -16.1390 96a -7.9668 1.69
85a -16.1390 97a -7.7673 1.81
86a -15.2228 98a -6.9994 10.56
88a -14.8030 98a -6.9994 1.1
88a -14.8030 99a -6.5581 12.1
89a -13.4434 104a -5.2351 1.53
90a -13.3119 103a -5.4745 5.64
90a -13.3119 104a -5.2351 9.89

78 singlet∆E (eV): 7.31Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -12.8980 103a -5.4745 5.82
93a -12.8980 104a -5.2351 4.93
93a -12.8980 105a -5.0579 36.04
93a -12.8980 106a -4.9278 1.75
93a -12.8980 107a -4.8574 39.7
93a -12.8980 108a -4.8003 3.67
93a -12.8980 109a -4.7156 1.98
93a -12.8980 112a -4.3122 2.02

79 singlet∆E (eV): 7.34Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 95a -8.3245 1.01
87a -14.9403 99a -6.5581 1.77
88a -14.8030 99a -6.5581 5.38
89a -13.4434 104a -5.2351 47.46
89a -13.4434 105a -5.0579 4.34
90a -13.3119 102a -5.6241 1.2
90a -13.3119 103a -5.4745 4.1
90a -13.3119 104a -5.2351 7.75
90a -13.3119 105a -5.0579 2.08
90a -13.3119 106a -4.9278 1.87

80 singlet∆E (eV): 7.36Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 1.52
84a -16.3479 95a -8.3245 5.81
84a -16.3479 96a -7.9668 4.87
85a -16.1390 95a -8.3245 9.3
85a -16.1390 96a -7.9668 11.55
85a -16.1390 97a -7.7673 6.29
87a -14.9403 95a -8.3245 1.1
88a -14.8030 99a -6.5581 4.58
89a -13.4434 102a -5.6241 1.12
89a -13.4434 103a -5.4745 2.4

81 singlet∆E (eV): 7.37Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 1.51
84a -16.3479 95a -8.3245 2.71
84a -16.3479 96a -7.9668 5.52
84a -16.3479 97a -7.7673 1.01
85a -16.1390 96a -7.9668 22.23
85a -16.1390 97a -7.7673 8.99
87a -14.9403 95a -8.3245 2.06
87a -14.9403 99a -6.5581 7.94
89a -13.4434 103a -5.4745 2.37
90a -13.3119 107a -4.8574 1.65

82 singlet∆E (eV): 7.41Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 99a -6.5581 64.11
90a -13.3119 103a -5.4745 3.49
90a -13.3119 104a -5.2351 1.68
91a -13.0883 105a -5.0579 1.42
91a -13.0883 106a -4.9278 6.73
91a -13.0883 107a -4.8574 6.56

83 singlet∆E (eV): 7.42Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 96a -7.9668 1.27
85a -16.1390 96a -7.9668 1.4
87a -14.9403 99a -6.5581 14.4
89a -13.4434 104a -5.2351 4.2
89a -13.4434 105a -5.0579 1.7
90a -13.3119 103a -5.4745 4.14
90a -13.3119 104a -5.2351 2.75
90a -13.3119 105a -5.0579 1.42
90a -13.3119 107a -4.8574 6.08
91a -13.0883 104a -5.2351 1.57

84 singlet∆E (eV): 7.43Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0883 106a -4.9278 3.51
91a -13.0883 107a -4.8574 1.02
92a -13.0140 103a -5.4745 7.12
92a -13.0140 105a -5.0579 25.75
92a -13.0140 106a -4.9278 15.29
92a -13.0140 107a -4.8574 14.72
92a -13.0140 109a -4.7156 9.19
92a -13.0140 110a -4.6042 3.49
92a -13.0140 111a -4.5049 8.19
92a -13.0140 113a -4.0826 1.38

85 singlet∆E (eV): 7.43Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 96a -7.9668 3.18
90a -13.3119 102a -5.6241 1.04
90a -13.3119 104a -5.2351 29.89
90a -13.3119 105a -5.0579 1.29
90a -13.3119 106a -4.9278 1.81
90a -13.3119 107a -4.8574 1.44
90a -13.3119 108a -4.8003 2.47
90a -13.3119 109a -4.7156 5.49
90a -13.3119 110a -4.6042 1.99
91a -13.0883 104a -5.2351 4.2

86 singlet∆E (eV): 7.45Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 2.08
84a -16.3479 96a -7.9668 4.98
90a -13.3119 104a -5.2351 5.46
90a -13.3119 105a -5.0579 6.57
90a -13.3119 106a -4.9278 1.83
91a -13.0883 105a -5.0579 4.54
91a -13.0883 106a -4.9278 1.25
91a -13.0883 107a -4.8574 7.36
91a -13.0883 109a -4.7156 2.32
92a -13.0140 106a -4.9278 1.17

87 singlet∆E (eV): 7.46Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 2.59
84a -16.3479 96a -7.9668 4.3
85a -16.1390 96a -7.9668 4.37
89a -13.4434 104a -5.2351 1.58
90a -13.3119 104a -5.2351 2.35
90a -13.3119 105a -5.0579 5.49
90a -13.3119 106a -4.9278 4.34
91a -13.0883 105a -5.0579 5.58
91a -13.0883 106a -4.9278 4.51
91a -13.0883 107a -4.8574 3.73

88 singlet∆E (eV): 7.51Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 96a -7.9668 21
84a -16.3479 97a -7.7673 1.43
85a -16.1390 95a -8.3245 1.95
85a -16.1390 96a -7.9668 6.19
86a -15.2228 94a -8.6185 1.69
88a -14.8030 100a -6.1624 1.1
89a -13.4434 106a -4.9278 1.39
90a -13.3119 105a -5.0579 18.21
90a -13.3119 106a -4.9278 8.64
90a -13.3119 108a -4.8003 3.15

89 singlet∆E (eV): 7.53Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -12.8980 104a -5.2351 3.4
93a -12.8980 106a -4.9278 2.85
93a -12.8980 107a -4.8574 4.63
93a -12.8980 108a -4.8003 43.41
93a -12.8980 109a -4.7156 24.64
93a -12.8980 110a -4.6042 9.84
93a -12.8980 111a -4.5049 1.16
93a -12.8980 114a -4.0123 2.82

90 singlet∆E (eV): 7.54Osc. strength : 9.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 94a -8.6185 1.28
85a -16.1390 95a -8.3245 1.47
85a -16.1390 96a -7.9668 1.71
88a -14.8030 99a -6.5581 1.58
89a -13.4434 103a -5.4745 2.1
89a -13.4434 104a -5.2351 1.93
90a -13.3119 105a -5.0579 14.23
90a -13.3119 106a -4.9278 1.37
90a -13.3119 110a -4.6042 1.34
91a -13.0883 105a -5.0579 2.26

91 singlet∆E (eV): 7.55Osc. strength : 6.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 96a -7.9668 11.22
85a -16.1390 96a -7.9668 13.89
85a -16.1390 97a -7.7673 3.34
89a -13.4434 103a -5.4745 1.87
90a -13.3119 105a -5.0579 3.89
90a -13.3119 106a -4.9278 1.01
90a -13.3119 107a -4.8574 1.29
91a -13.0883 105a -5.0579 2
91a -13.0883 106a -4.9278 1.1
91a -13.0883 107a -4.8574 4.76

92 singlet∆E (eV): 7.57Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 96a -7.9668 2.78
85a -16.1390 97a -7.7673 2.07
89a -13.4434 104a -5.2351 1.83
89a -13.4434 108a -4.8003 1.01
90a -13.3119 104a -5.2351 1.8
90a -13.3119 105a -5.0579 7.12
90a -13.3119 106a -4.9278 1.55
90a -13.3119 107a -4.8574 2.95
90a -13.3119 108a -4.8003 6.98
90a -13.3119 109a -4.7156 1.53

93 singlet∆E (eV): 7.58Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 96a -7.9668 1.82
85a -16.1390 97a -7.7673 1.18
91a -13.0883 108a -4.8003 2.44
91a -13.0883 109a -4.7156 1.15
92a -13.0140 105a -5.0579 16.83
92a -13.0140 106a -4.9278 6.89
92a -13.0140 107a -4.8574 54.48
92a -13.0140 108a -4.8003 6.41
92a -13.0140 110a -4.6042 1.68

94 singlet∆E (eV): 7.61Osc. strength : 8.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 96a -7.9668 3.49
85a -16.1390 96a -7.9668 16.66
85a -16.1390 97a -7.7673 37.85
87a -14.9403 95a -8.3245 1.05
89a -13.4434 103a -5.4745 1.38
89a -13.4434 106a -4.9278 1.65
89a -13.4434 107a -4.8574 1.19
90a -13.3119 104a -5.2351 3.09
90a -13.3119 105a -5.0579 1.87
90a -13.3119 106a -4.9278 3.45

95 singlet∆E (eV): 7.62Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 96a -7.9668 2.55
85a -16.1390 97a -7.7673 2.64
89a -13.4434 103a -5.4745 1.79
89a -13.4434 104a -5.2351 3.06
89a -13.4434 105a -5.0579 4.2
89a -13.4434 106a -4.9278 27.94
89a -13.4434 107a -4.8574 3.82
89a -13.4434 109a -4.7156 2.82
89a -13.4434 111a -4.5049 3.32
90a -13.3119 107a -4.8574 5.87

96 singlet∆E (eV): 7.67Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 96a -7.9668 1.44
85a -16.1390 97a -7.7673 2.21
86a -15.2228 99a -6.5581 2.66
89a -13.4434 106a -4.9278 1.69
90a -13.3119 104a -5.2351 1.46
90a -13.3119 105a -5.0579 2.9
90a -13.3119 106a -4.9278 48.44
90a -13.3119 107a -4.8574 9.97
90a -13.3119 109a -4.7156 2.13
90a -13.3119 110a -4.6042 1.24

97 singlet∆E (eV): 7.70Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.4859 94a -8.6185 2.16
83a -17.2040 94a -8.6185 21.02
89a -13.4434 105a -5.0579 11.18
89a -13.4434 109a -4.7156 1.08
92a -13.0140 106a -4.9278 2.62
92a -13.0140 107a -4.8574 4.38
92a -13.0140 108a -4.8003 14.98
92a -13.0140 111a -4.5049 28.34

98 singlet∆E (eV): 7.70Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.4859 94a -8.6185 5.04
83a -17.2040 94a -8.6185 47.67
86a -15.2228 99a -6.5581 7.07
89a -13.4434 107a -4.8574 1.21
90a -13.3119 107a -4.8574 1.92
91a -13.0883 111a -4.5049 1.32
92a -13.0140 107a -4.8574 2.97
92a -13.0140 108a -4.8003 7.34
92a -13.0140 111a -4.5049 14.7

99 singlet∆E (eV): 7.70Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.2040 94a -8.6185 2.68
86a -15.2228 99a -6.5581 6.09
89a -13.4434 105a -5.0579 2.99
90a -13.3119 107a -4.8574 2.32
92a -13.0140 111a -4.5049 1.24
93a -12.8980 105a -5.0579 1.74
93a -12.8980 107a -4.8574 1.11
93a -12.8980 109a -4.7156 21.14
93a -12.8980 110a -4.6042 44.41
93a -12.8980 112a -4.3122 4.79

100 singlet∆E (eV): 7.71Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 97a -7.7673 1.76
86a -15.2228 99a -6.5581 2.72
89a -13.4434 104a -5.2351 2.33
89a -13.4434 105a -5.0579 23.47
89a -13.4434 107a -4.8574 2.45
90a -13.3119 105a -5.0579 4.17
90a -13.3119 106a -4.9278 3.19
90a -13.3119 107a -4.8574 14.55
91a -13.0883 107a -4.8574 3.83
91a -13.0883 109a -4.7156 2.18

101 singlet∆E (eV): 7.72Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.2040 94a -8.6185 1.48
84a -16.3479 96a -7.9668 1.5
86a -15.2228 99a -6.5581 64.33
86a -15.2228 100a -6.1624 1.31
86a -15.2228 101a -5.8204 1.3
88a -14.8030 100a -6.1624 3.43
89a -13.4434 105a -5.0579 2.06
90a -13.3119 106a -4.9278 1.2
90a -13.3119 107a -4.8574 4
91a -13.0883 109a -4.7156 1.4

102 singlet∆E (eV): 7.72Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.4859 94a -8.6185 1.62
83a -17.2040 94a -8.6185 10.61
89a -13.4434 105a -5.0579 25.62
89a -13.4434 106a -4.9278 2.14
89a -13.4434 107a -4.8574 11.89
89a -13.4434 109a -4.7156 2.66
89a -13.4434 110a -4.6042 1.54
90a -13.3119 104a -5.2351 1
90a -13.3119 106a -4.9278 2.11
90a -13.3119 107a -4.8574 15.92

103 singlet∆E (eV): 7.77Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.4859 94a -8.6185 10.71
83a -17.2040 94a -8.6185 1.8
88a -14.8030 100a -6.1624 16.49
89a -13.4434 106a -4.9278 1.36
89a -13.4434 107a -4.8574 2.12
90a -13.3119 106a -4.9278 2.61
90a -13.3119 108a -4.8003 34.06
91a -13.0883 107a -4.8574 2.49
91a -13.0883 109a -4.7156 4.41
92a -13.0140 108a -4.8003 1.08

104 singlet∆E (eV): 7.79Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.8030 100a -6.1624 19.63
89a -13.4434 105a -5.0579 1.16
89a -13.4434 106a -4.9278 1.31
89a -13.4434 108a -4.8003 1.2
90a -13.3119 108a -4.8003 15.08
90a -13.3119 109a -4.7156 3.98
90a -13.3119 110a -4.6042 1.19
91a -13.0883 110a -4.6042 6.21
92a -13.0140 108a -4.8003 5.79
92a -13.0140 109a -4.7156 14.21

105 singlet∆E (eV): 7.79Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.4859 94a -8.6185 37.19
81a -17.4859 95a -8.3245 1.78
83a -17.2040 94a -8.6185 3.57
88a -14.8030 100a -6.1624 4.98
90a -13.3119 108a -4.8003 6.51
90a -13.3119 109a -4.7156 1.97
91a -13.0883 110a -4.6042 3.09
92a -13.0140 107a -4.8574 1.14
92a -13.0140 108a -4.8003 6.37
92a -13.0140 109a -4.7156 17.41

106 singlet∆E (eV): 7.80Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.4859 94a -8.6185 30.93
81a -17.4859 95a -8.3245 1.43
82a -17.3198 95a -8.3245 1
83a -17.2040 94a -8.6185 4.26
84a -16.3479 96a -7.9668 1.7
86a -15.2228 99a -6.5581 1.54
88a -14.8030 100a -6.1624 17.24
89a -13.4434 107a -4.8574 1.65
89a -13.4434 108a -4.8003 1.67
90a -13.3119 107a -4.8574 2.71

107 singlet∆E (eV): 7.82Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.4859 94a -8.6185 2.1
82a -17.3198 94a -8.6185 1.36
82a -17.3198 95a -8.3245 1.23
86a -15.2228 100a -6.1624 1.47
88a -14.8030 100a -6.1624 1.09
89a -13.4434 104a -5.2351 1.92
89a -13.4434 105a -5.0579 1.25
89a -13.4434 106a -4.9278 8.76
89a -13.4434 107a -4.8574 14.29
89a -13.4434 108a -4.8003 15.71

108 singlet∆E (eV): 7.83Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 94a -8.6185 16.1
82a -17.3198 95a -8.3245 31.31
83a -17.2040 95a -8.3245 7.37
84a -16.3479 97a -7.7673 3.98
89a -13.4434 106a -4.9278 7.15
89a -13.4434 107a -4.8574 7.16
89a -13.4434 109a -4.7156 1.97
90a -13.3119 109a -4.7156 5.29
91a -13.0883 110a -4.6042 2.7

109 singlet∆E (eV): 7.84Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 94a -8.6185 11.18
82a -17.3198 95a -8.3245 13.54
83a -17.2040 95a -8.3245 3.54
84a -16.3479 97a -7.7673 1.42
85a -16.1390 97a -7.7673 2.58
89a -13.4434 105a -5.0579 1.21
89a -13.4434 106a -4.9278 7.08
89a -13.4434 107a -4.8574 16.78
89a -13.4434 109a -4.7156 1.37
90a -13.3119 106a -4.9278 1.38

110 singlet∆E (eV): 7.86Osc. strength : 8.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 97a -7.7673 1.35
89a -13.4434 106a -4.9278 2.95
89a -13.4434 107a -4.8574 5.22
90a -13.3119 109a -4.7156 4.81
90a -13.3119 110a -4.6042 1.27
92a -13.0140 105a -5.0579 2.21
92a -13.0140 106a -4.9278 3.28
92a -13.0140 107a -4.8574 3.16
92a -13.0140 108a -4.8003 1.23
92a -13.0140 109a -4.7156 6.43

111 singlet∆E (eV): 7.87Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 97a -7.7673 2.59
89a -13.4434 106a -4.9278 6.41
89a -13.4434 107a -4.8574 3.68
89a -13.4434 110a -4.6042 1.19
89a -13.4434 111a -4.5049 1.46
90a -13.3119 108a -4.8003 1.21
90a -13.3119 109a -4.7156 23.16
90a -13.3119 110a -4.6042 3.59
91a -13.0883 108a -4.8003 2.77
91a -13.0883 109a -4.7156 2.31

112 singlet∆E (eV): 7.88Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 97a -7.7673 1.68
90a -13.3119 109a -4.7156 2.6
91a -13.0883 110a -4.6042 2.54
93a -12.8980 109a -4.7156 4.83
93a -12.8980 110a -4.6042 3.84
93a -12.8980 111a -4.5049 5.59
93a -12.8980 112a -4.3122 53.82
93a -12.8980 113a -4.0826 6.54
93a -12.8980 114a -4.0123 2.11
93a -12.8980 116a -3.8741 1.07

113 singlet∆E (eV): 7.90Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -14.8030 99a -6.5581 1.44
88a -14.8030 100a -6.1624 12.7
89a -13.4434 107a -4.8574 1.64
89a -13.4434 108a -4.8003 1.42
89a -13.4434 109a -4.7156 1.01
89a -13.4434 110a -4.6042 5.08
89a -13.4434 111a -4.5049 1.6
90a -13.3119 107a -4.8574 3.6
90a -13.3119 110a -4.6042 24.22
91a -13.0883 105a -5.0579 1.32

114 singlet∆E (eV): 7.91Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 95a -8.3245 1.12
82a -17.3198 97a -7.7673 2.03
84a -16.3479 96a -7.9668 7.23
84a -16.3479 97a -7.7673 68.96
88a -14.8030 100a -6.1624 1.14
89a -13.4434 106a -4.9278 1.92
89a -13.4434 107a -4.8574 3.14
90a -13.3119 110a -4.6042 1.41
91a -13.0883 109a -4.7156 1.02
93a -12.8980 112a -4.3122 1.93

115 singlet∆E (eV): 7.92Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 106a -4.9278 1.25
89a -13.4434 108a -4.8003 15.64
89a -13.4434 109a -4.7156 6.27
91a -13.0883 111a -4.5049 5.5
91a -13.0883 115a -3.9863 1.02
93a -12.8980 110a -4.6042 1.07
93a -12.8980 111a -4.5049 51.11
93a -12.8980 112a -4.3122 6.23

116 singlet∆E (eV): 7.93Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 100a -6.1624 2.02
89a -13.4434 106a -4.9278 2.6
89a -13.4434 108a -4.8003 25.04
89a -13.4434 109a -4.7156 8.57
90a -13.3119 111a -4.5049 1.51
91a -13.0883 111a -4.5049 11.07
91a -13.0883 115a -3.9863 1.2
93a -12.8980 111a -4.5049 30.32
93a -12.8980 112a -4.3122 3.14

117 singlet∆E (eV): 7.97Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 98a -6.9994 3.68
86a -15.2228 100a -6.1624 68.5
87a -14.9403 100a -6.1624 7.81
88a -14.8030 100a -6.1624 1.77
89a -13.4434 107a -4.8574 1.66
91a -13.0883 111a -4.5049 2.89

118 singlet∆E (eV): 8.00Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -16.1390 98a -6.9994 5.53
85a -16.1390 99a -6.5581 1.78
86a -15.2228 100a -6.1624 5.95
87a -14.9403 99a -6.5581 1.05
87a -14.9403 100a -6.1624 45.25
87a -14.9403 101a -5.8204 16.81
87a -14.9403 103a -5.4745 5.49
88a -14.8030 101a -5.8204 4.91
91a -13.0883 112a -4.3122 3.84

119 singlet∆E (eV): 8.02Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -15.2228 100a -6.1624 2.65
87a -14.9403 100a -6.1624 4.83
89a -13.4434 108a -4.8003 1.13
89a -13.4434 111a -4.5049 10.44
90a -13.3119 109a -4.7156 1.44
90a -13.3119 113a -4.0826 1.02
91a -13.0883 111a -4.5049 2.14
91a -13.0883 112a -4.3122 55.33
92a -13.0140 112a -4.3122 4.14

120 singlet∆E (eV): 8.04Osc. strength : 1.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 106a -4.9278 1.19
89a -13.4434 107a -4.8574 4.43
89a -13.4434 108a -4.8003 12.07
89a -13.4434 109a -4.7156 16.55
89a -13.4434 110a -4.6042 4.73
89a -13.4434 111a -4.5049 3.69
90a -13.3119 105a -5.0579 1.73
90a -13.3119 109a -4.7156 9.68
90a -13.3119 110a -4.6042 30.71

121 singlet∆E (eV): 8.06Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 100a -6.1624 19.18
87a -14.9403 101a -5.8204 40.08
88a -14.8030 101a -5.8204 8.91
89a -13.4434 108a -4.8003 2.22
89a -13.4434 109a -4.7156 1.99
89a -13.4434 111a -4.5049 5.58
90a -13.3119 112a -4.3122 1.25
93a -12.8980 112a -4.3122 1.48
93a -12.8980 113a -4.0826 5.27

122 singlet∆E (eV): 8.08Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 94a -8.6185 10.06
83a -17.2040 95a -8.3245 19.79
86a -15.2228 100a -6.1624 1.92
87a -14.9403 100a -6.1624 1.2
87a -14.9403 101a -5.8204 2.3
89a -13.4434 111a -4.5049 23.47
90a -13.3119 109a -4.7156 1.53
91a -13.0883 111a -4.5049 1.56
91a -13.0883 112a -4.3122 1.84
91a -13.0883 115a -3.9863 1.06

123 singlet∆E (eV): 8.09Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 94a -8.6185 3.04
82a -17.3198 95a -8.3245 1.18
83a -17.2040 95a -8.3245 30.95
87a -14.9403 101a -5.8204 1.3
92a -13.0140 112a -4.3122 31.84
92a -13.0140 114a -4.0123 1.2
92a -13.0140 115a -3.9863 1.71
93a -12.8980 112a -4.3122 2.48
93a -12.8980 113a -4.0826 14.42

124 singlet∆E (eV): 8.09Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 94a -8.6185 4.69
83a -17.2040 95a -8.3245 16.15
89a -13.4434 108a -4.8003 2.34
89a -13.4434 109a -4.7156 2.43
89a -13.4434 111a -4.5049 10.84
91a -13.0883 112a -4.3122 2.45
93a -12.8980 111a -4.5049 1.51
93a -12.8980 112a -4.3122 5.3
93a -12.8980 113a -4.0826 33.67
93a -12.8980 116a -3.8741 1.01

125 singlet∆E (eV): 8.09Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.2040 95a -8.3245 4.5
87a -14.9403 100a -6.1624 1.06
87a -14.9403 101a -5.8204 7.5
89a -13.4434 108a -4.8003 1.35
89a -13.4434 109a -4.7156 2.58
89a -13.4434 111a -4.5049 6.24
90a -13.3119 109a -4.7156 1.9
91a -13.0883 112a -4.3122 15.25
92a -13.0140 112a -4.3122 25.92
92a -13.0140 114a -4.0123 1.28

126 singlet∆E (eV): 8.11Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.8332 94a -8.6185 3.56
80a -17.6368 94a -8.6185 15.21
82a -17.3198 94a -8.6185 12.3
82a -17.3198 95a -8.3245 16.75
82a -17.3198 96a -7.9668 3.37
82a -17.3198 97a -7.7673 5.47
83a -17.2040 95a -8.3245 7.36
87a -14.9403 101a -5.8204 2.75
87a -14.9403 102a -5.6241 2.76
89a -13.4434 109a -4.7156 1.59

127 singlet∆E (eV): 8.13Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.8332 94a -8.6185 2.16
80a -17.6368 94a -8.6185 13.14
82a -17.3198 94a -8.6185 7.38
82a -17.3198 95a -8.3245 9.25
82a -17.3198 96a -7.9668 1.32
82a -17.3198 97a -7.7673 4.46
84a -16.3479 97a -7.7673 1
87a -14.9403 102a -5.6241 6.48
90a -13.3119 109a -4.7156 1.39
90a -13.3119 111a -4.5049 4.97

128 singlet∆E (eV): 8.15Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 96a -7.9668 4.54
82a -17.3198 97a -7.7673 7.9
87a -14.9403 101a -5.8204 5.42
88a -14.8030 100a -6.1624 3.42
88a -14.8030 101a -5.8204 19.89
88a -14.8030 102a -5.6241 4.45
88a -14.8030 103a -5.4745 1.75
89a -13.4434 108a -4.8003 2.37
89a -13.4434 109a -4.7156 11.72
89a -13.4434 110a -4.6042 7.25

129 singlet∆E (eV): 8.16Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -17.6368 94a -8.6185 2.73
81a -17.4859 96a -7.9668 18.01
81a -17.4859 97a -7.7673 5.35
82a -17.3198 96a -7.9668 9.88
82a -17.3198 97a -7.7673 16.04
83a -17.2040 96a -7.9668 2.1
83a -17.2040 97a -7.7673 1
84a -16.3479 97a -7.7673 1.47
87a -14.9403 101a -5.8204 2.26
88a -14.8030 100a -6.1624 1.76

130 singlet∆E (eV): 8.17Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -17.6368 94a -8.6185 2.06
81a -17.4859 96a -7.9668 3.76
82a -17.3198 97a -7.7673 2.58
87a -14.9403 101a -5.8204 1.53
88a -14.8030 101a -5.8204 9.81
88a -14.8030 102a -5.6241 3.72
89a -13.4434 108a -4.8003 2.73
89a -13.4434 109a -4.7156 8.1
89a -13.4434 110a -4.6042 35.48
90a -13.3119 110a -4.6042 3.02

131 singlet∆E (eV): 8.18Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.4859 95a -8.3245 2.38
81a -17.4859 96a -7.9668 44.79
81a -17.4859 97a -7.7673 7.21
82a -17.3198 96a -7.9668 2.29
82a -17.3198 97a -7.7673 9.44
83a -17.2040 97a -7.7673 1.39
88a -14.8030 101a -5.8204 5.5
88a -14.8030 102a -5.6241 1.21
89a -13.4434 110a -4.6042 3.88
90a -13.3119 112a -4.3122 2

132 singlet∆E (eV): 8.20Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -17.6368 94a -8.6185 1.99
88a -14.8030 101a -5.8204 3.91
90a -13.3119 111a -4.5049 4.15
92a -13.0140 112a -4.3122 1.92
92a -13.0140 113a -4.0826 23.1
92a -13.0140 114a -4.0123 8.13
92a -13.0140 115a -3.9863 7.12
92a -13.0140 116a -3.8741 9.38
92a -13.0140 117a -3.6320 2.06
92a -13.0140 118a -3.5144 1.31

133 singlet∆E (eV): 8.21Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 102a -5.6241 1.59
90a -13.3119 109a -4.7156 1.44
90a -13.3119 111a -4.5049 60.59
90a -13.3119 112a -4.3122 3.47
91a -13.0883 111a -4.5049 10.56
91a -13.0883 113a -4.0826 5.74
92a -13.0140 113a -4.0826 1.14

134 singlet∆E (eV): 8.23Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 97a -7.7673 1.4
85a -16.1390 98a -6.9994 16.82
87a -14.9403 100a -6.1624 1.3
87a -14.9403 102a -5.6241 17.61
88a -14.8030 101a -5.8204 1.37
88a -14.8030 102a -5.6241 2.93
89a -13.4434 110a -4.6042 2.1
89a -13.4434 112a -4.3122 1.26
89a -13.4434 114a -4.0123 1.11
90a -13.3119 112a -4.3122 21.25

135 singlet∆E (eV): 8.24Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -17.6368 94a -8.6185 4.4
82a -17.3198 94a -8.6185 1.16
85a -16.1390 98a -6.9994 35.4
87a -14.9403 100a -6.1624 3.73
87a -14.9403 101a -5.8204 1
87a -14.9403 102a -5.6241 3.32
90a -13.3119 112a -4.3122 6.4
90a -13.3119 114a -4.0123 1.16
91a -13.0883 113a -4.0826 16.03
91a -13.0883 114a -4.0123 9

136 singlet∆E (eV): 8.26Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -18.5670 95a -8.3245 1.08
78a -18.0439 95a -8.3245 1.16
80a -17.6368 94a -8.6185 34.87
82a -17.3198 94a -8.6185 12.73
82a -17.3198 95a -8.3245 6.51
85a -16.1390 98a -6.9994 18.04
87a -14.9403 102a -5.6241 6.92
88a -14.8030 102a -5.6241 2.7
89a -13.4434 110a -4.6042 1.76
90a -13.3119 112a -4.3122 1.17

137 singlet∆E (eV): 8.26Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.8332 94a -8.6185 1.35
80a -17.6368 94a -8.6185 15.77
82a -17.3198 94a -8.6185 4.21
82a -17.3198 95a -8.3245 3.54
82a -17.3198 97a -7.7673 1.16
85a -16.1390 98a -6.9994 7.01
87a -14.9403 102a -5.6241 18.04
88a -14.8030 102a -5.6241 7.75
89a -13.4434 114a -4.0123 1.11
89a -13.4434 115a -3.9863 1.4

138 singlet∆E (eV): 8.27Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0883 113a -4.0826 3.68
93a -12.8980 112a -4.3122 1.08
93a -12.8980 113a -4.0826 6.66
93a -12.8980 114a -4.0123 4.79
93a -12.8980 115a -3.9863 25.27
93a -12.8980 117a -3.6320 4.42
93a -12.8980 119a -3.4393 6.32
93a -12.8980 120a -3.3717 14.63
93a -12.8980 121a -3.3188 4.85
93a -12.8980 122a -3.2383 4.29

139 singlet∆E (eV): 8.29Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -18.5670 95a -8.3245 1.09
78a -18.0439 95a -8.3245 1.01
79a -17.8332 94a -8.6185 3.8
79a -17.8332 95a -8.3245 2.67
80a -17.6368 94a -8.6185 2.63
85a -16.1390 98a -6.9994 4.92
87a -14.9403 102a -5.6241 8.25
89a -13.4434 109a -4.7156 4.28
89a -13.4434 113a -4.0826 1.32
89a -13.4434 114a -4.0123 1.56

140 singlet∆E (eV): 8.31Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -18.5670 95a -8.3245 2.58
78a -18.0439 94a -8.6185 1.17
78a -18.0439 95a -8.3245 2.14
79a -17.8332 94a -8.6185 6.84
79a -17.8332 95a -8.3245 5
80a -17.6368 95a -8.3245 1.16
88a -14.8030 102a -5.6241 1.74
90a -13.3119 112a -4.3122 1.49
93a -12.8980 110a -4.6042 1.75
93a -12.8980 111a -4.5049 1.17

141 singlet∆E (eV): 8.33Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -18.5670 94a -8.6185 1.86
76a -18.5670 95a -8.3245 6.11
78a -18.0439 94a -8.6185 2.83
78a -18.0439 95a -8.3245 4.99
79a -17.8332 94a -8.6185 14.23
79a -17.8332 95a -8.3245 10.55
80a -17.6368 95a -8.3245 2.9
82a -17.3198 94a -8.6185 1.78
87a -14.9403 102a -5.6241 4.35
88a -14.8030 102a -5.6241 1.66

142 singlet∆E (eV): 8.33Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 102a -5.6241 3.04
88a -14.8030 99a -6.5581 1.87
88a -14.8030 101a -5.8204 1.18
88a -14.8030 102a -5.6241 41.6
88a -14.8030 103a -5.4745 5.92
88a -14.8030 109a -4.7156 1.16
89a -13.4434 110a -4.6042 2.37
90a -13.3119 112a -4.3122 6.76
90a -13.3119 113a -4.0826 5.23
91a -13.0883 113a -4.0826 1.74

143 singlet∆E (eV): 8.34Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 111a -4.5049 5.47
89a -13.4434 112a -4.3122 16.57
90a -13.3119 116a -3.8741 1.84
91a -13.0883 114a -4.0123 11.18
91a -13.0883 115a -3.9863 18
91a -13.0883 116a -3.8741 10.67
92a -13.0140 113a -4.0826 6.71
92a -13.0140 115a -3.9863 3.61
92a -13.0140 116a -3.8741 5.74

144 singlet∆E (eV): 8.38Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 102a -5.6241 14.05
88a -14.8030 101a -5.8204 7.45
88a -14.8030 102a -5.6241 11.58
89a -13.4434 110a -4.6042 1.24
90a -13.3119 110a -4.6042 1.19
90a -13.3119 112a -4.3122 3.68
90a -13.3119 113a -4.0826 16.57
91a -13.0883 113a -4.0826 1.95
91a -13.0883 114a -4.0123 6.99
91a -13.0883 115a -3.9863 2.43

145 singlet∆E (eV): 8.38Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -14.9403 102a -5.6241 1.51
88a -14.8030 101a -5.8204 1.27
88a -14.8030 102a -5.6241 2.9
89a -13.4434 111a -4.5049 3.14
89a -13.4434 112a -4.3122 1.31
90a -13.3119 113a -4.0826 3.18
90a -13.3119 116a -3.8741 1.37
91a -13.0883 115a -3.9863 3.96
91a -13.0883 116a -3.8741 13.6
92a -13.0140 112a -4.3122 2.02

146 singlet∆E (eV): 8.40Osc. strength : 5.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 98a -6.9994 75.13
84a -16.3479 101a -5.8204 1.03
86a -15.2228 99a -6.5581 1.65
86a -15.2228 100a -6.1624 4.58
86a -15.2228 101a -5.8204 3.86
86a -15.2228 103a -5.4745 1.4
89a -13.4434 112a -4.3122 2.1
89a -13.4434 113a -4.0826 1.54

147 singlet∆E (eV): 8.42Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 112a -4.3122 9.37
89a -13.4434 113a -4.0826 1.54
93a -12.8980 114a -4.0123 1.7
93a -12.8980 115a -3.9863 40.72
93a -12.8980 116a -3.8741 12.45
93a -12.8980 117a -3.6320 4.14
93a -12.8980 120a -3.3717 4.86
93a -12.8980 121a -3.3188 2.24
93a -12.8980 125a -3.0755 4.75
93a -12.8980 126a -3.0054 1.36

148 singlet∆E (eV): 8.42Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 98a -6.9994 2.4
89a -13.4434 112a -4.3122 38.17
89a -13.4434 113a -4.0826 5.86
90a -13.3119 112a -4.3122 1.07
91a -13.0883 114a -4.0123 2.21
91a -13.0883 115a -3.9863 12.51
91a -13.0883 116a -3.8741 2.24
92a -13.0140 115a -3.9863 3.3
93a -12.8980 115a -3.9863 8.33
93a -12.8980 116a -3.8741 2.46

149 singlet∆E (eV): 8.44Osc. strength : 7.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -13.4434 112a -4.3122 1.7
90a -13.3119 113a -4.0826 4.72
92a -13.0140 108a -4.8003 1.52
92a -13.0140 109a -4.7156 1.65
92a -13.0140 112a -4.3122 4.65
92a -13.0140 113a -4.0826 3.37
92a -13.0140 114a -4.0123 24.65
92a -13.0140 115a -3.9863 21.68
92a -13.0140 116a -3.8741 18.74
92a -13.0140 117a -3.6320 1.45

150 singlet∆E (eV): 8.45Osc. strength : 9.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.8332 94a -8.6185 2.52
87a -14.9403 101a -5.8204 1.26
88a -14.8030 100a -6.1624 1.74
88a -14.8030 101a -5.8204 5.74
88a -14.8030 102a -5.6241 1.32
88a -14.8030 103a -5.4745 13.59
89a -13.4434 110a -4.6042 1.68
89a -13.4434 114a -4.0123 1.5
90a -13.3119 110a -4.6042 1.98
90a -13.3119 113a -4.0826 26.97

151 singlet∆E (eV): 8.46Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.9139 94a -8.6185 2.86
75a -18.8670 94a -8.6185 1.65
76a -18.5670 95a -8.3245 3.47
78a -18.0439 94a -8.6185 4.02
78a -18.0439 95a -8.3245 4.17
79a -17.8332 94a -8.6185 43.36
79a -17.8332 95a -8.3245 6.99
80a -17.6368 95a -8.3245 11.76
82a -17.3198 94a -8.6185 3.87
82a -17.3198 95a -8.3245 1.68

152 singlet∆E (eV): 8.48Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 1.77
79a -17.8332 94a -8.6185 2.8
83a -17.2040 96a -7.9668 1.28
88a -14.8030 100a -6.1624 1.3
88a -14.8030 101a -5.8204 4.87
88a -14.8030 103a -5.4745 13.99
89a -13.4434 110a -4.6042 2.19
89a -13.4434 112a -4.3122 1.87
90a -13.3119 112a -4.3122 1.69
90a -13.3119 113a -4.0826 4.85

153 singlet∆E (eV): 8.49Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.2040 96a -7.9668 1.2
88a -14.8030 103a -5.4745 1.26
91a -13.0883 114a -4.0123 2.26
92a -13.0140 111a -4.5049 1.19
92a -13.0140 113a -4.0826 17.93
92a -13.0140 114a -4.0123 15.4
92a -13.0140 115a -3.9863 16.05
92a -13.0140 117a -3.6320 1.38
92a -13.0140 118a -3.5144 1.22
92a -13.0140 122a -3.2383 12.86

154 singlet∆E (eV): 8.50Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -13.0883 116a -3.8741 1.26
93a -12.8980 113a -4.0826 4.81
93a -12.8980 114a -4.0123 5.04
93a -12.8980 115a -3.9863 11.48
93a -12.8980 116a -3.8741 61.69
93a -12.8980 118a -3.5144 5.36
93a -12.8980 120a -3.3717 1.98

155 singlet∆E (eV): 8.52Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.8332 95a -8.3245 1.22
80a -17.6368 95a -8.3245 7.79
81a -17.4859 95a -8.3245 1.1
82a -17.3198 96a -7.9668 1.53
83a -17.2040 96a -7.9668 58.47
83a -17.2040 97a -7.7673 7.1
83a -17.2040 98a -6.9994 6.52
83a -17.2040 99a -6.5581 4.61
88a -14.8030 103a -5.4745 1.23

156 singlet∆E (eV): 8.54Osc. strength : 6.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 3.63
80a -17.6368 95a -8.3245 22.53
83a -17.2040 96a -7.9668 6.74
88a -14.8030 103a -5.4745 8.99
89a -13.4434 112a -4.3122 1.18
89a -13.4434 113a -4.0826 18.84
89a -13.4434 114a -4.0123 7.26
89a -13.4434 115a -3.9863 1.15
89a -13.4434 116a -3.8741 1.09
91a -13.0883 115a -3.9863 1.3

157 singlet∆E (eV): 8.55Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 2.9
79a -17.8332 94a -8.6185 1.5
79a -17.8332 95a -8.3245 2.37
80a -17.6368 95a -8.3245 35.77
81a -17.4859 95a -8.3245 1.2
83a -17.2040 96a -7.9668 4.68
87a -14.9403 103a -5.4745 1.83
88a -14.8030 103a -5.4745 2.91
89a -13.4434 112a -4.3122 2.22
89a -13.4434 113a -4.0826 13.42

158 singlet∆E (eV): 8.56Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -17.8332 95a -8.3245 1.65
80a -17.6368 95a -8.3245 4.33
87a -14.9403 100a -6.1624 1.85
87a -14.9403 103a -5.4745 14.95
87a -14.9403 104a -5.2351 2.44
87a -14.9403 105a -5.0579 1.86
89a -13.4434 113a -4.0826 3.89
90a -13.3119 113a -4.0826 2.96
90a -13.3119 114a -4.0123 17.76
90a -13.3119 115a -3.9863 15.92

159 singlet∆E (eV): 8.59Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 45.39
79a -17.8332 95a -8.3245 9.48
80a -17.6368 95a -8.3245 1.44
81a -17.4859 95a -8.3245 1.22
86a -15.2228 101a -5.8204 1.06
87a -14.9403 103a -5.4745 2.59
89a -13.4434 113a -4.0826 2.14
89a -13.4434 116a -3.8741 1.19
91a -13.0883 117a -3.6320 1.57
92a -13.0140 114a -4.0123 4.27

160 singlet∆E (eV): 8.60Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.2040 96a -7.9668 4.83
83a -17.2040 97a -7.7673 2.56
83a -17.2040 98a -6.9994 4.55
83a -17.2040 99a -6.5581 2.94
85a -16.1390 99a -6.5581 4.63
86a -15.2228 101a -5.8204 2.28
87a -14.9403 100a -6.1624 2.56
87a -14.9403 103a -5.4745 20.34
87a -14.9403 104a -5.2351 1.36
87a -14.9403 107a -4.8574 2.2

161 singlet∆E (eV): 8.60Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.2040 96a -7.9668 8.29
83a -17.2040 97a -7.7673 8.64
83a -17.2040 98a -6.9994 14.28
83a -17.2040 99a -6.5581 8.92
87a -14.9403 103a -5.4745 7.04
87a -14.9403 104a -5.2351 1.62
87a -14.9403 105a -5.0579 1.12
88a -14.8030 104a -5.2351 1.43
89a -13.4434 115a -3.9863 1.22
90a -13.3119 114a -4.0123 15.37

162 singlet∆E (eV): 8.61Osc. strength : 6.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 5.74
79a -17.8332 95a -8.3245 1.35
86a -15.2228 101a -5.8204 1.71
87a -14.9403 103a -5.4745 1.45
89a -13.4434 113a -4.0826 1.61
89a -13.4434 115a -3.9863 1.21
90a -13.3119 114a -4.0123 2.42
92a -13.0140 114a -4.0123 20.36
92a -13.0140 115a -3.9863 3.41
92a -13.0140 116a -3.8741 17.43

163 singlet∆E (eV): 8.62Osc. strength : 4.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -17.4859 94a -8.6185 1.01
81a -17.4859 95a -8.3245 17.8
83a -17.2040 96a -7.9668 2.9
83a -17.2040 97a -7.7673 4.67
83a -17.2040 98a -6.9994 8.04
83a -17.2040 99a -6.5581 4.85
86a -15.2228 101a -5.8204 4.17
86a -15.2228 102a -5.6241 1.2
89a -13.4434 115a -3.9863 7.43
89a -13.4434 116a -3.8741 5.46

164 singlet∆E (eV): 8.62Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 1.57
80a -17.6368 95a -8.3245 1.06
81a -17.4859 94a -8.6185 1.27
81a -17.4859 95a -8.3245 21.04
87a -14.9403 103a -5.4745 1.12
93a -12.8980 116a -3.8741 2.48
93a -12.8980 117a -3.6320 32.71
93a -12.8980 118a -3.5144 5.81
93a -12.8980 121a -3.3188 2.19
93a -12.8980 122a -3.2383 2.34

165 singlet∆E (eV): 8.62Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 1.37
79a -17.8332 95a -8.3245 4.79
80a -17.6368 95a -8.3245 4.06
81a -17.4859 94a -8.6185 2.07
81a -17.4859 95a -8.3245 42.58
81a -17.4859 96a -7.9668 2
83a -17.2040 97a -7.7673 1.38
83a -17.2040 98a -6.9994 2.69
83a -17.2040 99a -6.5581 1.53
89a -13.4434 115a -3.9863 2.15

166 singlet∆E (eV): 8.63Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 3.88
78a -18.0439 95a -8.3245 1.08
85a -16.1390 99a -6.5581 1.71
86a -15.2228 101a -5.8204 1.26
87a -14.9403 103a -5.4745 7.38
87a -14.9403 104a -5.2351 1.09
88a -14.8030 103a -5.4745 4.46
88a -14.8030 104a -5.2351 3.42
88a -14.8030 105a -5.0579 1.03
89a -13.4434 113a -4.0826 6.67

167 singlet∆E (eV): 8.65Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 3.7
84a -16.3479 98a -6.9994 4.51
85a -16.1390 99a -6.5581 1.97
86a -15.2228 101a -5.8204 37.35
86a -15.2228 102a -5.6241 8.47
86a -15.2228 103a -5.4745 10.83
88a -14.8030 99a -6.5581 1.03
88a -14.8030 103a -5.4745 5.64
88a -14.8030 104a -5.2351 1.08
89a -13.4434 113a -4.0826 1.02

168 singlet∆E (eV): 8.68Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 94a -8.6185 1.46
83a -17.2040 98a -6.9994 1.2
85a -16.1390 99a -6.5581 11.1
86a -15.2228 101a -5.8204 8.16
86a -15.2228 102a -5.6241 1.03
87a -14.9403 103a -5.4745 1.04
87a -14.9403 104a -5.2351 1.94
87a -14.9403 105a -5.0579 2.12
88a -14.8030 99a -6.5581 1.58
88a -14.8030 103a -5.4745 4.55

169 singlet∆E (eV): 8.70Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -19.1404 94a -8.6185 1.12
74a -18.9139 94a -8.6185 7.21
77a -18.1784 94a -8.6185 1.48
78a -18.0439 95a -8.3245 3.16
79a -17.8332 95a -8.3245 2.4
85a -16.1390 98a -6.9994 1.58
85a -16.1390 99a -6.5581 35.79
87a -14.9403 103a -5.4745 5.13
88a -14.8030 104a -5.2351 12.39
88a -14.8030 105a -5.0579 2.17

170 singlet∆E (eV): 8.71Osc. strength : 8.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -19.1404 94a -8.6185 3.27
74a -18.9139 94a -8.6185 22
74a -18.9139 95a -8.3245 1.7
75a -18.8670 94a -8.6185 1.16
77a -18.1784 94a -8.6185 3.12
78a -18.0439 95a -8.3245 2.12
79a -17.8332 94a -8.6185 1.9
85a -16.1390 99a -6.5581 14.29
86a -15.2228 103a -5.4745 1.35
86a -15.2228 104a -5.2351 1.04

171 singlet∆E (eV): 8.72Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -19.1404 94a -8.6185 2.48
74a -18.9139 94a -8.6185 12.93
74a -18.9139 95a -8.3245 1.15
75a -18.8670 94a -8.6185 1.2
87a -14.9403 103a -5.4745 2.24
90a -13.3119 114a -4.0123 1.8
90a -13.3119 115a -3.9863 8.42
90a -13.3119 116a -3.8741 7.61
90a -13.3119 117a -3.6320 1.73
90a -13.3119 118a -3.5144 1.15

172 singlet∆E (eV): 8.73Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.9139 94a -8.6185 4.04
76a -18.5670 94a -8.6185 1.27
77a -18.1784 94a -8.6185 6.3
88a -14.8030 104a -5.2351 15.37
88a -14.8030 105a -5.0579 3.78
89a -13.4434 115a -3.9863 3.47
89a -13.4434 116a -3.8741 4.55
90a -13.3119 115a -3.9863 2.67
90a -13.3119 116a -3.8741 16.13
91a -13.0883 114a -4.0123 1.65

173 singlet∆E (eV): 8.74Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.1784 94a -8.6185 2.77
89a -13.4434 112a -4.3122 1.06
89a -13.4434 113a -4.0826 1.35
89a -13.4434 114a -4.0123 4.27
89a -13.4434 115a -3.9863 2.04
89a -13.4434 116a -3.8741 1.54
90a -13.3119 115a -3.9863 1.61
91a -13.0883 118a -3.5144 1.38
92a -13.0140 113a -4.0826 2.05
92a -13.0140 115a -3.9863 3.34

174 singlet∆E (eV): 8.75Osc. strength : 5.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -18.5670 94a -8.6185 6.74
77a -18.1784 94a -8.6185 15.67
78a -18.0439 95a -8.3245 14.88
79a -17.8332 95a -8.3245 17.64
87a -14.9403 103a -5.4745 1.13
88a -14.8030 103a -5.4745 2.06
88a -14.8030 104a -5.2351 7.54
88a -14.8030 105a -5.0579 1.34
90a -13.3119 117a -3.6320 1.69
91a -13.0883 117a -3.6320 1.89

175 singlet∆E (eV): 8.76Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.1784 94a -8.6185 10.37
83a -17.2040 97a -7.7673 2.75
86a -15.2228 102a -5.6241 1.31
88a -14.8030 103a -5.4745 1.04
88a -14.8030 104a -5.2351 2.27
88a -14.8030 105a -5.0579 1.31
89a -13.4434 112a -4.3122 1.09
89a -13.4434 113a -4.0826 2.4
89a -13.4434 114a -4.0123 1.17
90a -13.3119 116a -3.8741 1.24

176 singlet∆E (eV): 8.77Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.9139 94a -8.6185 4.84
76a -18.5670 95a -8.3245 1.11
77a -18.1784 94a -8.6185 13.95
77a -18.1784 95a -8.3245 1.26
78a -18.0439 95a -8.3245 9.37
79a -17.8332 95a -8.3245 7.13
83a -17.2040 97a -7.7673 2.29
85a -16.1390 99a -6.5581 4.3
86a -15.2228 101a -5.8204 1.14
86a -15.2228 102a -5.6241 4.95

177 singlet∆E (eV): 8.77Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 95a -8.3245 2.42
79a -17.8332 95a -8.3245 3.07
90a -13.3119 114a -4.0123 1.05
90a -13.3119 116a -3.8741 1.29
91a -13.0883 117a -3.6320 1.39
92a -13.0140 116a -3.8741 1.15
92a -13.0140 117a -3.6320 29.65
92a -13.0140 118a -3.5144 2.78
92a -13.0140 123a -3.2071 2.39
93a -12.8980 114a -4.0123 1.51

178 singlet∆E (eV): 8.77Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.1784 94a -8.6185 1.58
82a -17.3198 96a -7.9668 1.04
86a -15.2228 102a -5.6241 2.21
86a -15.2228 103a -5.4745 2.62
89a -13.4434 112a -4.3122 2.35
89a -13.4434 113a -4.0826 4.66
89a -13.4434 114a -4.0123 8.1
89a -13.4434 115a -3.9863 1.45
89a -13.4434 116a -3.8741 3.91
89a -13.4434 117a -3.6320 1.09

179 singlet∆E (eV): 8.78Osc. strength : 9.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.9139 94a -8.6185 2.7
77a -18.1784 94a -8.6185 20.51
77a -18.1784 95a -8.3245 1.06
83a -17.2040 97a -7.7673 3.36
85a -16.1390 99a -6.5581 5.7
86a -15.2228 103a -5.4745 1.31
87a -14.9403 103a -5.4745 1.12
87a -14.9403 104a -5.2351 1.89
87a -14.9403 105a -5.0579 1.19
88a -14.8030 103a -5.4745 4.43

180 singlet∆E (eV): 8.79Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.9139 94a -8.6185 5.49
77a -18.1784 94a -8.6185 5.07
82a -17.3198 96a -7.9668 1.22
83a -17.2040 97a -7.7673 1.71
84a -16.3479 100a -6.1624 2.11
85a -16.1390 99a -6.5581 1.23
86a -15.2228 101a -5.8204 2.13
86a -15.2228 102a -5.6241 36.73
86a -15.2228 103a -5.4745 18.25
86a -15.2228 104a -5.2351 4.99

181 singlet∆E (eV): 8.79Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.0439 95a -8.3245 1.78
79a -17.8332 95a -8.3245 1.04
86a -15.2228 101a -5.8204 1.02
86a -15.2228 102a -5.6241 2.19
86a -15.2228 103a -5.4745 4.87
86a -15.2228 104a -5.2351 1.12
88a -14.8030 103a -5.4745 1.49
88a -14.8030 104a -5.2351 1.18
88a -14.8030 106a -4.9278 1.5
89a -13.4434 109a -4.7156 1.1

182 singlet∆E (eV): 8.80Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.1784 94a -8.6185 1.24
83a -17.2040 97a -7.7673 3.25
86a -15.2228 101a -5.8204 14.03
86a -15.2228 102a -5.6241 10.56
86a -15.2228 103a -5.4745 16.11
86a -15.2228 104a -5.2351 5.07
86a -15.2228 106a -4.9278 2.3
87a -14.9403 103a -5.4745 1.86
87a -14.9403 104a -5.2351 1.48
89a -13.4434 114a -4.0123 2.58

183 singlet∆E (eV): 8.83Osc. strength : 7.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 97a -7.7673 1.25
83a -17.2040 97a -7.7673 19.38
83a -17.2040 98a -6.9994 6.13
83a -17.2040 99a -6.5581 1.75
86a -15.2228 101a -5.8204 3.18
86a -15.2228 103a -5.4745 10.34
88a -14.8030 104a -5.2351 2.71
89a -13.4434 113a -4.0826 3.15
89a -13.4434 114a -4.0123 14.93
89a -13.4434 115a -3.9863 4.29

184 singlet∆E (eV): 8.84Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.2040 97a -7.7673 10.6
83a -17.2040 98a -6.9994 4.13
83a -17.2040 99a -6.5581 1.33
87a -14.9403 103a -5.4745 1.06
87a -14.9403 104a -5.2351 6.22
87a -14.9403 106a -4.9278 2.34
87a -14.9403 108a -4.8003 1.9
88a -14.8030 104a -5.2351 1.13
88a -14.8030 106a -4.9278 1.11
89a -13.4434 114a -4.0123 4.94

185 singlet∆E (eV): 8.84Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 96a -7.9668 4.53
83a -17.2040 97a -7.7673 8.52
83a -17.2040 98a -6.9994 2.91
87a -14.9403 104a -5.2351 3.75
87a -14.9403 106a -4.9278 1.15
87a -14.9403 108a -4.8003 1.12
89a -13.4434 114a -4.0123 4.15
89a -13.4434 115a -3.9863 1.9
90a -13.3119 115a -3.9863 2.04
90a -13.3119 117a -3.6320 2.14

186 singlet∆E (eV): 8.85Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -17.6368 96a -7.9668 1.71
82a -17.3198 96a -7.9668 3.76
82a -17.3198 97a -7.7673 1.74
83a -17.2040 97a -7.7673 3
86a -15.2228 101a -5.8204 1.41
86a -15.2228 102a -5.6241 1.52
86a -15.2228 103a -5.4745 4.38
87a -14.9403 103a -5.4745 3.64
87a -14.9403 104a -5.2351 10.15
87a -14.9403 105a -5.0579 3.02

187 singlet∆E (eV): 8.86Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -18.9139 94a -8.6185 1.16
75a -18.8670 94a -8.6185 1.09
76a -18.5670 94a -8.6185 4.17
77a -18.1784 95a -8.3245 1.64
79a -17.8332 95a -8.3245 1.22
79a -17.8332 96a -7.9668 4.33
80a -17.6368 96a -7.9668 5.81
82a -17.3198 96a -7.9668 33.09
82a -17.3198 97a -7.7673 12.71
87a -14.9403 103a -5.4745 1.34

188 singlet∆E (eV): 8.87Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 99a -6.5581 1.68
84a -16.3479 100a -6.1624 2.28
86a -15.2228 102a -5.6241 8.75
86a -15.2228 104a -5.2351 18.38
86a -15.2228 106a -4.9278 1.33
87a -14.9403 104a -5.2351 2.93
87a -14.9403 105a -5.0579 6.8
87a -14.9403 106a -4.9278 1.57
87a -14.9403 107a -4.8574 1.6
88a -14.8030 104a -5.2351 2.55

189 singlet∆E (eV): 8.88Osc. strength : 5.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -18.5670 94a -8.6185 2.12
77a -18.1784 95a -8.3245 2.31
83a -17.2040 97a -7.7673 6.76
83a -17.2040 98a -6.9994 2.04
84a -16.3479 99a -6.5581 1.62
86a -15.2228 104a -5.2351 3.15
87a -14.9403 104a -5.2351 7.54
87a -14.9403 105a -5.0579 1.92
87a -14.9403 106a -4.9278 11.42
87a -14.9403 108a -4.8003 3.23

190 singlet∆E (eV): 8.90Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 99a -6.5581 5.86
86a -15.2228 101a -5.8204 1.73
86a -15.2228 103a -5.4745 1.01
88a -14.8030 104a -5.2351 1.04
88a -14.8030 105a -5.0579 3.22
88a -14.8030 107a -4.8574 2.68
89a -13.4434 113a -4.0826 1.44
89a -13.4434 114a -4.0123 2.79
89a -13.4434 115a -3.9863 3.01
89a -13.4434 116a -3.8741 1.4

191 singlet∆E (eV): 8.91Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -18.8670 94a -8.6185 3.85
76a -18.5670 94a -8.6185 19.21
77a -18.1784 94a -8.6185 1.16
77a -18.1784 95a -8.3245 2.76
78a -18.0439 95a -8.3245 2.56
82a -17.3198 96a -7.9668 1.35
84a -16.3479 100a -6.1624 1.89
86a -15.2228 102a -5.6241 2.27
86a -15.2228 104a -5.2351 14.98
88a -14.8030 104a -5.2351 5.38

192 singlet∆E (eV): 8.92Osc. strength : 9.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -18.8670 94a -8.6185 1.47
76a -18.5670 94a -8.6185 5.68
77a -18.1784 94a -8.6185 1.48
78a -18.0439 95a -8.3245 1.41
82a -17.3198 96a -7.9668 3.16
82a -17.3198 97a -7.7673 1.51
84a -16.3479 99a -6.5581 39.67
84a -16.3479 101a -5.8204 1.01
86a -15.2228 104a -5.2351 7.01
87a -14.9403 105a -5.0579 1.88

193 singlet∆E (eV): 8.92Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -18.1784 95a -8.3245 1.06
84a -16.3479 99a -6.5581 5.01
86a -15.2228 102a -5.6241 1.18
86a -15.2228 104a -5.2351 3.09
87a -14.9403 103a -5.4745 2.41
87a -14.9403 104a -5.2351 2.1
87a -14.9403 105a -5.0579 17.8
87a -14.9403 106a -4.9278 5.35
87a -14.9403 107a -4.8574 1.01
87a -14.9403 108a -4.8003 2.12

194 singlet∆E (eV): 8.94Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -18.8670 94a -8.6185 1.62
76a -18.5670 94a -8.6185 5.93
77a -18.1784 95a -8.3245 1.62
84a -16.3479 99a -6.5581 17.43
84a -16.3479 100a -6.1624 1.67
86a -15.2228 102a -5.6241 1.12
86a -15.2228 104a -5.2351 1.34
88a -14.8030 105a -5.0579 1.02
92a -13.0140 117a -3.6320 2.2
92a -13.0140 118a -3.5144 15.16

195 singlet∆E (eV): 8.95Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -18.8670 94a -8.6185 2.62
76a -18.5670 94a -8.6185 10.33
77a -18.1784 95a -8.3245 7.28
78a -18.0439 95a -8.3245 2.04
82a -17.3198 96a -7.9668 1.8
82a -17.3198 97a -7.7673 1.62
84a -16.3479 99a -6.5581 8.16
84a -16.3479 100a -6.1624 2.31
86a -15.2228 104a -5.2351 2.86
88a -14.8030 105a -5.0579 1.08

196 singlet∆E (eV): 8.95Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -18.5670 94a -8.6185 2.89
84a -16.3479 99a -6.5581 1.95
87a -14.9403 105a -5.0579 1.96
87a -14.9403 106a -4.9278 1.31
90a -13.3119 117a -3.6320 1.02
90a -13.3119 118a -3.5144 1.17
91a -13.0883 119a -3.4393 1.34
91a -13.0883 120a -3.3717 1.47
91a -13.0883 121a -3.3188 5.67
92a -13.0140 118a -3.5144 1.84

197 singlet∆E (eV): 8.96Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.3479 99a -6.5581 1.97
87a -14.9403 105a -5.0579 2.37
87a -14.9403 106a -4.9278 1.32
89a -13.4434 116a -3.8741 2.66
89a -13.4434 119a -3.4393 2.14
90a -13.3119 116a -3.8741 1.64
90a -13.3119 118a -3.5144 1.21
91a -13.0883 120a -3.3717 13.67
91a -13.0883 121a -3.3188 29.91
91a -13.0883 123a -3.2071 2.34

198 singlet∆E (eV): 8.98Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -18.8670 94a -8.6185 1.35
76a -18.5670 94a -8.6185 9.53
77a -18.1784 94a -8.6185 5.79
77a -18.1784 95a -8.3245 65.52
93a -12.8980 119a -3.4393 2.45
93a -12.8980 120a -3.3717 1.65

199 singlet∆E (eV): 9.00Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -17.6368 96a -7.9668 3.04
82a -17.3198 97a -7.7673 1.35
84a -16.3479 100a -6.1624 1.39
86a -15.2228 103a -5.4745 1.83
86a -15.2228 104a -5.2351 1.61
88a -14.8030 107a -4.8574 3.6
89a -13.4434 116a -3.8741 5.4
89a -13.4434 119a -3.4393 5.75
89a -13.4434 120a -3.3717 2.17
89a -13.4434 122a -3.2383 2.46

200 singlet∆E (eV): 9.00Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -17.3198 97a -7.7673 1.02
84a -16.3479 99a -6.5581 1.45
86a -15.2228 103a -5.4745 1.17
86a -15.2228 104a -5.2351 1.69
87a -14.9403 104a -5.2351 5.61
88a -14.8030 105a -5.0579 1.53
89a -13.4434 119a -3.4393 2.31
89a -13.4434 122a -3.2383 1.14
89a -13.4434 123a -3.2071 1.26
90a -13.3119 117a -3.6320 20.21

Final results

Total Energy -1852.56716589 Eh
Final Single Point Energy -1852.49365612
Nuclear Repulsion 2446.4706826 Eh

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