GENERAL INFO

Title: /Principal_dataset/3n 3n-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328603
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H8N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C16 1.760282
S2 C14 1.759273
N3 H21 1.009102
N3 C17 1.378014
N3 H22 1.030128
N4 H23 1.033877
N4 H24 1.009161
N4 C11 1.372808
O5 C20 1.267544
O6 C10 1.268506
C7 H25 1.092916
C7 C9 1.518229
C7 C19 1.518923
C7 C8 1.532019
C8 H26 1.087621
C8 H27 1.095224
C8 H28 1.095181
C9 C10 1.432183
C9 C11 1.390549
C10 N12 1.368321
C11 N13 1.349702
N12 C14 1.333783
N13 C14 1.340344
N15 C16 1.341987
N15 C17 1.347784
C16 N18 1.332199
C17 C19 1.392197
N18 C20 1.368544
C19 C20 1.429666

Solvation input

CPCM Dielectric -0.87323599Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1660.72669749 Eh
Nuclear Repulsion 1749.84344416 Eh
Electronic Energy -3410.57014165 Eh
One Electron Energy -5839.23237856 Eh
Two Electron Energy 2428.66223691 Eh
Potential Energy -3315.25009022 Eh
Kinetic Energy 1654.52339273 Eh
Virial Ratio 2.00374930

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.34090 -2.15122 1.18968
y -0.72694 0.13490 -0.59204
z 10.76796 -7.09820 3.66976
μ [Debye] 9.92050

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 -61.031447 0.00 0 0.0000
1 singlet -60.894098 3.74 30144 331.739 3.51E-03 -1.71E-01 3.10E-02 9.05E-02 1.96E-01
2 singlet -60.886297 3.95 31857 313.909 8.57E-02 2.78E-01 -1.60E-01 8.84E-01 9.41E-01
3 singlet -60.880747 4.10 33075 302.350 4.51E-02 -1.52E-01 -6.52E-01 1.79E-02 6.70E-01
4 singlet -60.880549 4.11 33118 301.952 3.61E-02 1.33E-01 5.63E-01 1.53E-01 5.99E-01
5 singlet -60.877127 4.20 33869 295.257 2.55E-01 1.43 -4.62E-01 -4.64E-01 1.57
6 singlet -60.874326 4.28 34484 289.993 7.83E-02 -6.86E-01 1.27E-01 5.10E-01 8.65E-01
7 singlet -60.872417 4.33 34903 286.512 2.88E-01 -1.57 3.31E-01 3.67E-01 1.64
8 singlet -60.871794 4.34 35040 285.395 4.22E-03 1.76E-01 -9.29E-02 -2.74E-03 1.99E-01
9 singlet -60.870320 4.38 35363 282.783 1.27E-02 -3.31E-01 -6.93E-02 6.52E-02 3.44E-01
10 singlet -60.870165 4.39 35397 282.512 1.51E-02 -3.69E-01 4.00E-03 6.55E-02 3.75E-01
11 singlet -60.869451 4.41 35554 281.267 6.84E-02 7.44E-01 -1.25E-01 -2.50E-01 7.95E-01
12 singlet -60.864962 4.53 36539 273.683 1.92E-02 -1.44E-01 8.01E-02 -3.82E-01 4.16E-01
13 singlet -60.864027 4.56 36744 272.154 1.68E-02 -6.71E-02 1.19E-01 -3.64E-01 3.89E-01
14 singlet -60.863693 4.56 36817 271.613 5.06E-02 -1.79E-01 -6.35E-01 -1.29E-01 6.72E-01
15 singlet -60.863284 4.58 36907 270.952 1.21E-02 2.88E-02 -1.91E-03 -3.28E-01 3.29E-01
16 singlet -60.861770 4.62 37240 268.534 7.89E-02 2.37E-01 -1.71E-01 7.82E-01 8.35E-01
17 singlet -60.861521 4.62 37294 268.141 7.03E-03 -7.81E-03 -1.11E-01 -2.22E-01 2.49E-01
18 singlet -60.858715 4.70 37910 263.784 1.20E-02 -9.65E-02 -2.94E-01 9.19E-02 3.23E-01
19 singlet -60.856149 4.77 38473 259.923 2.02E-02 -1.08E-01 7.34E-02 -3.95E-01 4.16E-01
20 singlet -60.855281 4.79 38664 258.643 5.42E-03 1.92E-01 3.62E-02 -8.80E-02 2.15E-01
21 singlet -60.854862 4.81 38756 258.029 3.27E-04 2.28E-02 4.65E-02 9.45E-03 5.27E-02
22 singlet -60.854695 4.81 38792 257.785 3.99E-03 -5.26E-02 9.01E-02 -1.51E-01 1.84E-01
23 singlet -60.853900 4.83 38967 256.631 1.45E-02 1.51E-01 2.67E-01 1.69E-01 3.51E-01
24 singlet -60.853204 4.85 39120 255.629 3.34E-02 2.54E-02 -3.19E-01 4.22E-01 5.30E-01
25 singlet -60.852676 4.86 39236 254.873 4.37E-03 6.48E-02 1.14E-03 -1.80E-01 1.91E-01
26 singlet -60.852413 4.87 39293 254.499 1.10E-02 -9.32E-03 -3.01E-01 -3.81E-02 3.04E-01
27 singlet -60.851963 4.88 39392 253.861 3.22E-02 2.52E-01 4.35E-01 1.27E-01 5.19E-01
28 singlet -60.851014 4.91 39600 252.526 1.40E-02 -1.46E-01 3.79E-02 3.06E-01 3.41E-01
29 singlet -60.850419 4.93 39731 251.696 7.43E-03 -1.06E-01 2.10E-01 7.74E-02 2.48E-01
30 singlet -60.849868 4.94 39852 250.932 4.66E-03 9.95E-02 -1.68E-01 -1.36E-02 1.96E-01
31 singlet -60.849371 4.95 39961 250.248 5.50E-02 -5.54E-01 2.54E-01 2.85E-01 6.73E-01
32 singlet -60.848226 4.99 40212 248.684 5.67E-02 7.98E-02 -1.46E-01 6.61E-01 6.81E-01
33 singlet -60.848159 4.99 40227 248.592 6.00E-02 6.52E-01 -8.05E-02 2.42E-01 7.01E-01
34 singlet -60.847763 5.00 40314 248.057 8.38E-03 2.22E-01 -1.07E-01 8.51E-02 2.61E-01
35 singlet -60.847067 5.02 40466 247.121 6.57E-02 5.94E-01 -8.69E-02 -4.17E-01 7.31E-01
36 singlet -60.846143 5.04 40669 245.888 5.40E-02 6.50E-01 -8.88E-02 -8.33E-02 6.61E-01
37 singlet -60.845838 5.05 40736 245.484 1.37E-02 -3.11E-01 9.59E-02 6.54E-02 3.32E-01
38 singlet -60.844151 5.10 41107 243.273 1.96E-02 -1.53E-01 6.63E-02 3.59E-01 3.96E-01
39 singlet -60.842395 5.14 41492 241.013 8.42E-03 -6.63E-02 2.49E-01 1.01E-02 2.58E-01
40 singlet -60.841840 5.16 41614 240.308 2.83E-02 -1.14E-01 4.59E-01 3.48E-03 4.73E-01
41 singlet -60.841316 5.17 41729 239.645 3.24E-03 5.38E-02 -1.14E-01 -9.75E-02 1.59E-01
42 singlet -60.839245 5.23 42183 237.064 1.68E-02 -3.58E-01 -4.15E-02 3.35E-02 3.62E-01
43 singlet -60.838989 5.24 42239 236.748 7.72E-03 1.68E-01 1.76E-01 -2.66E-02 2.45E-01
44 singlet -60.838613 5.25 42322 236.286 3.35E-02 -2.36E-01 4.39E-01 1.08E-01 5.10E-01
45 singlet -60.838444 5.25 42359 236.079 3.18E-03 1.74E-02 1.33E-01 8.14E-02 1.57E-01
46 singlet -60.838297 5.26 42391 235.900 6.73E-03 -1.90E-01 -6.32E-03 1.26E-01 2.28E-01
47 singlet -60.837099 5.29 42654 234.446 6.80E-04 -6.58E-02 1.36E-02 2.70E-02 7.24E-02
48 singlet -60.836986 5.29 42679 234.309 9.78E-04 5.66E-02 3.56E-02 -5.53E-02 8.68E-02
49 singlet -60.836505 5.30 42785 233.732 2.76E-03 3.09E-02 2.53E-02 1.40E-01 1.45E-01
50 singlet -60.835525 5.33 43000 232.562 3.34E-02 8.86E-03 4.85E-01 1.42E-01 5.06E-01
51 singlet -60.835346 5.34 43039 232.350 2.87E-02 -4.05E-01 -2.24E-01 7.68E-02 4.69E-01
52 singlet -60.835114 5.34 43090 232.075 3.75E-03 2.76E-02 -1.65E-01 2.28E-02 1.69E-01
53 singlet -60.834718 5.35 43177 231.608 4.46E-02 4.99E-01 2.97E-01 5.40E-02 5.83E-01
54 singlet -60.834591 5.36 43205 231.458 1.62E-02 -3.05E-02 -1.80E-01 3.00E-01 3.52E-01
55 singlet -60.834561 5.36 43211 231.424 1.91E-02 3.07E-01 2.25E-01 1.77E-03 3.81E-01
56 singlet -60.834028 5.37 43328 230.799 3.30E-03 -1.13E-01 1.10E-01 3.12E-03 1.58E-01
57 singlet -60.833025 5.40 43548 229.632 5.25E-03 -1.42E-01 -1.28E-01 -5.52E-02 1.99E-01
58 singlet -60.832394 5.42 43687 228.905 4.60E-03 6.62E-02 -1.73E-01 -1.46E-02 1.86E-01
59 singlet -60.832309 5.42 43706 228.806 2.10E-02 -2.25E-01 -3.28E-01 -2.36E-03 3.98E-01
60 singlet -60.832227 5.42 43723 228.713 4.24E-03 -1.59E-01 -5.68E-02 -5.61E-02 1.78E-01
61 singlet -60.831257 5.45 43936 227.604 2.44E-02 -3.84E-01 1.23E-01 1.43E-01 4.28E-01
62 singlet -60.830796 5.46 44038 227.081 2.33E-03 5.31E-02 -9.63E-02 -7.30E-02 1.32E-01
63 singlet -60.830563 5.47 44089 226.818 1.16E-02 -2.91E-01 -1.10E-02 -3.65E-02 2.94E-01
64 singlet -60.830318 5.47 44143 226.541 9.50E-03 -1.93E-01 -1.07E-02 1.82E-01 2.66E-01
65 singlet -60.829720 5.49 44274 225.870 4.11E-04 -4.09E-02 -4.74E-03 -3.68E-02 5.53E-02
66 singlet -60.829326 5.50 44360 225.429 3.27E-03 -8.98E-02 1.65E-02 -1.26E-01 1.55E-01
67 singlet -60.828704 5.52 44497 224.738 9.23E-03 -1.88E-01 -1.31E-01 1.24E-01 2.61E-01
68 singlet -60.828019 5.54 44647 223.981 2.79E-02 3.75E-01 2.13E-01 -1.39E-01 4.53E-01
69 singlet -60.827812 5.54 44692 223.754 1.17E-02 2.50E-01 -1.36E-01 6.85E-02 2.93E-01
70 singlet -60.827326 5.55 44799 223.221 2.14E-02 1.04E-01 2.70E-01 2.71E-01 3.97E-01
71 singlet -60.826945 5.56 44883 222.805 1.34E-02 -1.80E-01 -1.74E-01 1.88E-01 3.13E-01
72 singlet -60.826728 5.57 44930 222.569 4.21E-04 4.77E-02 -1.28E-02 -2.53E-02 5.55E-02
73 singlet -60.825978 5.59 45095 221.756 9.52E-03 -2.5E-01 -6.39E-02 5.39E-02 2.63E-01
74 singlet -60.825871 5.59 45118 221.641 1.13E-02 2.70E-01 7.74E-02 6.36E-02 2.88E-01
75 singlet -60.825398 5.61 45222 221.132 2.81E-04 1.91E-02 -4.03E-02 -7.36E-03 4.52E-02
76 singlet -60.824344 5.64 45454 220.007 6.87E-03 7.53E-02 1.85E-01 -9.78E-02 2.23E-01
77 singlet -60.823819 5.65 45569 219.450 4.50E-02 5.57E-01 -2.86E-02 -1.17E-01 5.70E-01
78 singlet -60.823597 5.66 45618 219.216 5.76E-04 -1.99E-02 3.68E-02 4.90E-02 6.44E-02
79 singlet -60.823360 5.66 45670 218.966 2.79E-03 3.54E-02 1.36E-01 1.78E-02 1.41E-01
80 singlet -60.822685 5.68 45818 218.259 4.70E-02 5.66E-01 -1.09E-01 -7.29E-02 5.81E-01
81 singlet -60.822343 5.69 45893 217.902 9.76E-02 7.01E-01 -3.04E-01 -3.40E-01 8.36E-01
82 singlet -60.822140 5.70 45937 217.690 1.16E-03 -3.14E-02 -5.94E-02 -6.17E-02 9.13E-02
83 singlet -60.821795 5.70 46013 217.332 1.80E-02 -1.97E-02 1.71E-01 3.15E-01 3.59E-01
84 singlet -60.821443 5.71 46090 216.968 7.64E-03 6.65E-02 2.06E-01 -8.79E-02 2.33E-01
85 singlet -60.821221 5.72 46139 216.739 4.34E-03 -9.38E-02 -6.45E-02 1.34E-01 1.76E-01
86 singlet -60.821174 5.72 46149 216.690 3.15E-03 1.28E-01 -7.69E-02 -9.49E-03 1.49E-01
87 singlet -60.820645 5.74 46266 216.146 1.93E-03 -5.63E-02 9.81E-02 -3.07E-02 1.17E-01
88 singlet -60.820523 5.74 46292 216.022 8.09E-03 -1.17E-01 1.88E-01 -9.15E-02 2.39E-01
89 singlet -60.819983 5.75 46411 215.470 2.34E-02 -3.55E-01 -8.55E-02 -1.79E-01 4.07E-01
90 singlet -60.819783 5.76 46455 215.266 3.36E-03 6.51E-02 -8.94E-02 1.07E-01 1.54E-01
91 singlet -60.819563 5.77 46503 215.043 1.38E-02 2.42E-01 -3.03E-02 -1.94E-01 3.12E-01
92 singlet -60.819463 5.77 46525 214.941 6.78E-03 4.56E-02 8.43E-02 1.96E-01 2.19E-01
93 singlet -60.818950 5.78 46637 214.422 1.58E-03 -6.18E-02 7.55E-02 4.10E-02 1.05E-01
94 singlet -60.818290 5.80 46782 213.758 9.03E-03 2.24E-01 8.72E-02 7.45E-02 2.52E-01
95 singlet -60.818237 5.80 46794 213.705 7.65E-03 1.24E-01 -1.32E-01 -1.44E-01 2.32E-01
96 singlet -60.817700 5.82 46912 213.168 8.52E-03 -1.09E-01 -1.85E-01 -1.16E-01 2.44E-01
97 singlet -60.817338 5.83 46991 212.808 2.16E-02 -3.29E-01 -1.97E-01 6.36E-02 3.89E-01
98 singlet -60.817037 5.83 47057 212.509 2.45E-03 -1.00E-01 5.44E-02 6.45E-02 1.31E-01
99 singlet -60.816693 5.84 47133 212.168 7.46E-03 2.90E-02 -1.66E-01 -1.53E-01 2.28E-01
100 singlet -60.816215 5.86 47238 211.698 2.53E-02 2.30E-01 3.49E-01 -3.12E-02 4.20E-01
101 singlet -60.815785 5.87 47332 211.275 2.28E-02 3.29E-01 1.16E-01 -1.91E-01 3.98E-01
102 singlet -60.815269 5.88 47445 210.771 1.48E-01 2.09E-01 -9.91E-01 -1.34E-02 1.01
103 singlet -60.814779 5.90 47553 210.294 1.71E-02 -5.34E-02 -1.34E-01 -3.13E-01 3.44E-01
104 singlet -60.814332 5.91 47651 209.861 6.32E-02 6.30E-01 1.64E-01 -1.12E-01 6.61E-01
105 singlet -60.814035 5.92 47716 209.574 2.10E-02 2.54E-01 2.63E-01 1.04E-01 3.81E-01
106 singlet -60.813602 5.93 47811 209.158 2.82E-02 2.12E-01 8.14E-02 -3.77E-01 4.40E-01
107 singlet -60.813398 5.93 47856 208.962 1.90E-02 1.01E-01 -2.44E-01 2.46E-01 3.62E-01
108 singlet -60.813159 5.94 47908 208.734 1.77E-03 9.76E-02 -5.16E-02 -6.13E-03 1.10E-01
109 singlet -60.812744 5.95 47999 208.338 3.52E-02 -2.96E-01 2.22E-02 -3.92E-01 4.91E-01
110 singlet -60.812347 5.96 48087 207.960 1.56E-02 1.90E-01 7.12E-02 -2.55E-01 3.26E-01
111 singlet -60.812089 5.97 48143 207.716 1.24E-02 2.19E-01 1.92E-01 -2.10E-03 2.91E-01
112 singlet -60.811838 5.98 48198 207.478 2.09E-02 1.47E-02 -2.99E-01 -2.30E-01 3.78E-01
113 singlet -60.811593 5.98 48252 207.247 1.43E-02 2.60E-01 -6.48E-02 -1.60E-01 3.12E-01
114 singlet -60.811433 5.99 48287 207.096 2.87E-02 -4.39E-01 -1.79E-02 5.41E-02 4.43E-01
115 singlet -60.811062 6.00 48369 206.747 5.58E-03 9.86E-02 1.57E-01 5.79E-02 1.94E-01
116 singlet -60.810986 6.00 48385 206.676 3.52E-03 1.44E-01 4.27E-02 -3.70E-02 1.54E-01
117 singlet -60.810679 6.01 48453 206.389 1.47E-02 -5.58E-02 2.40E-01 -1.97E-01 3.16E-01
118 singlet -60.810228 6.02 48552 205.968 4.38E-03 1.29E-01 9.42E-02 -6.44E-02 1.72E-01
119 singlet -60.809834 6.03 48638 205.602 2.02E-02 -1.28E-01 -2.73E-01 -2.13E-01 3.70E-01
120 singlet -60.809560 6.04 48698 205.348 1.30E-02 1.54E-01 2.04E-01 1.51E-01 2.97E-01
121 singlet -60.809332 6.04 48748 205.137 6.15E-03 -1.52E-01 -1.35E-01 -5.89E-03 2.03E-01
122 singlet -60.809011 6.05 48819 204.841 7.16E-03 8.95E-02 1.84E-01 7.96E-02 2.19E-01
123 singlet -60.808775 6.06 48871 204.624 1.31E-02 -1.18E-01 -2.69E-01 3.69E-02 2.97E-01
124 singlet -60.808203 6.07 48996 204.100 3.47E-03 8.75E-02 -5.99E-02 1.09E-01 1.52E-01
125 singlet -60.807899 6.08 49063 203.822 6.56E-03 6.16E-02 7.32E-02 -1.86E-01 2.09E-01
126 singlet -60.807631 6.09 49122 203.578 2.86E-02 -2.79E-01 -3.35E-01 3.16E-02 4.37E-01
127 singlet -60.807453 6.10 49161 203.416 1.10E-02 -3.31E-02 -8.59E-02 2.56E-01 2.72E-01
128 singlet -60.806298 6.13 49414 202.372 2.19E-02 2.27E-01 -2.92E-01 -9.38E-02 3.82E-01
129 singlet -60.806045 6.13 49470 202.146 2.38E-02 -7.40E-03 2.07E-01 3.40E-01 3.98E-01
130 singlet -60.805777 6.14 49529 201.906 1.95E-02 3.02E-01 1.89E-01 -4.66E-02 3.60E-01
131 singlet -60.805052 6.16 49688 201.259 1.08E-02 -1.83E-01 -1.89E-01 -4.30E-02 2.67E-01
132 singlet -60.804946 6.16 49711 201.165 2.50E-03 2.27E-02 1.45E-02 1.25E-01 1.28E-01
133 singlet -60.804804 6.17 49742 201.038 9.26E-03 2.09E-01 1.26E-01 -3.81E-02 2.47E-01
134 singlet -60.804547 6.17 49799 200.811 3.75E-03 4.15E-02 7.31E-02 -1.33E-01 1.57E-01
135 singlet -60.804222 6.18 49870 200.524 1.39E-03 -7.72E-03 -1.10E-02 -9.50E-02 9.59E-02
136 singlet -60.804074 6.19 49902 200.393 1.03E-02 1.78E-01 5.06E-02 1.83E-01 2.60E-01
137 singlet -60.803638 6.20 49998 200.010 3.72E-02 4.09E-01 2.48E-01 -1.25E-01 4.95E-01
138 singlet -60.802785 6.22 50185 199.264 2.16E-02 3.63E-01 1.00E-01 5.98E-03 3.76E-01
139 singlet -60.802556 6.23 50236 199.064 6.68E-02 2.29E-01 -6.05E-01 -1.37E-01 6.62E-01
140 singlet -60.802322 6.23 50287 198.861 2.10E-02 -8.08E-02 -3.59E-01 4.14E-02 3.70E-01
141 singlet -60.801972 6.24 50364 198.558 5.23E-02 -1.47E-01 -5.26E-01 2.07E-01 5.85E-01
142 singlet -60.801391 6.26 50491 198.056 5.65E-02 -5.23E-01 2.19E-02 3.06E-01 6.07E-01
143 singlet -60.801177 6.27 50538 197.872 6.22E-03 1.25E-01 1.27E-01 9.34E-02 2.01E-01
144 singlet -60.800912 6.27 50596 197.645 8.08E-03 4.37E-02 2.21E-01 3.98E-02 2.29E-01
145 singlet -60.800570 6.28 50671 197.352 3.04E-02 1.17E-01 4.23E-01 -6.51E-02 4.44E-01
146 singlet -60.800443 6.29 50699 197.244 9.69E-03 1.70E-01 -1.31E-01 -1.29E-01 2.50E-01
147 singlet -60.800299 6.29 50731 197.121 1.00E-02 1.08E-01 -6.70E-02 -2.21E-01 2.55E-01
148 singlet -60.800100 6.30 50774 196.951 1.12E-02 2.64E-01 1.51E-02 5.31E-02 2.70E-01
149 singlet -60.799823 6.30 50835 196.716 5.92E-02 -4.51E-01 4.20E-01 5.45E-02 6.19E-01
150 singlet -60.799731 6.31 50855 196.638 2.85E-02 3.22E-01 2.84E-01 7.90E-04 4.29E-01
151 singlet -60.799457 6.31 50916 196.405 2.44E-02 3.92E-02 -3.95E-01 -6.06E-03 3.97E-01
152 singlet -60.798975 6.33 51021 195.998 4.98E-03 7.61E-02 -1.04E-01 -1.24E-01 1.79E-01
153 singlet -60.798713 6.33 51079 195.777 1.24E-02 2.38E-01 1.31E-01 7.57E-02 2.82E-01
154 singlet -60.798414 6.34 51145 195.526 2.69E-02 7.66E-02 -2.38E-01 3.32E-01 4.16E-01
155 singlet -60.797997 6.35 51236 195.177 4.11E-03 -4.64E-02 -1.11E-01 1.09E-01 1.62E-01
156 singlet -60.797768 6.36 51286 194.986 2.64E-02 -6.36E-02 2.83E-01 2.92E-01 4.12E-01
157 singlet -60.797613 6.36 51320 194.856 6.30E-03 1.03E-01 -1.42E-01 9.73E-02 2.01E-01
158 singlet -60.797389 6.37 51370 194.669 9.83E-02 1.33E-01 -7.52E-01 -2.13E-01 7.94E-01
159 singlet -60.796903 6.38 51476 194.267 7.42E-02 -4.19E-01 5.29E-01 1.38E-01 6.89E-01
160 singlet -60.796778 6.39 51504 194.163 1.72E-02 9.69E-03 -3.32E-01 -9.52E-03 3.32E-01
161 singlet -60.795828 6.41 51712 193.380 1.37E-02 -8.82E-02 2.81E-01 -8.49E-04 2.95E-01
162 singlet -60.795761 6.41 51727 193.325 2.20E-02 2.87E-02 -1.94E-01 -3.18E-01 3.74E-01
163 singlet -60.795335 6.42 51820 192.976 4.22E-03 -2.94E-02 1.58E-01 2.96E-02 1.63E-01
164 singlet -60.795155 6.43 51860 192.829 5.16E-02 1.33E-02 -5.46E-01 -1.70E-01 5.72E-01
165 singlet -60.794586 6.45 51985 192.366 6.01E-02 -3.58E-02 6.11E-01 7.10E-02 6.16E-01
166 singlet -60.794217 6.46 52066 192.067 1.88E-02 3.44E-03 -3.11E-01 -1.47E-01 3.44E-01
167 singlet -60.793768 6.47 52164 191.704 2.06E-03 -5.34E-02 -6.74E-02 -7.50E-02 1.14E-01
168 singlet -60.793510 6.47 52221 191.496 9.37E-03 1.80E-01 1.46E-01 7.01E-02 2.43E-01
169 singlet -60.793418 6.48 52241 191.422 2.60E-02 -1.22E-01 -3.85E-01 3.80E-04 4.04E-01
170 singlet -60.793169 6.48 52296 191.222 1.26E-02 9.73E-02 2.54E-01 7.26E-02 2.82E-01
171 singlet -60.793055 6.49 52321 191.131 2.44E-02 6.06E-02 -3.85E-01 -3.70E-02 3.92E-01
172 singlet -60.792405 6.50 52463 190.611 1.11E-03 -7.13E-03 3.55E-02 7.52E-02 8.34E-02
173 singlet -60.792257 6.51 52496 190.493 1.91E-02 2.28E-01 -2.38E-01 -1.05E-01 3.46E-01
174 singlet -60.792000 6.52 52552 190.288 1.71E-02 -1.19E-02 2.78E-01 1.72E-01 3.27E-01
175 singlet -60.791628 6.53 52634 189.994 2.56E-02 1.07E-01 3.82E-01 -5.37E-02 4.00E-01
176 singlet -60.791093 6.54 52751 189.571 1.00E-02 1.63E-01 1.88E-01 -3.12E-02 2.50E-01
177 singlet -60.790810 6.55 52814 189.347 2.60E-02 -7.27E-02 -3.29E-01 2.20E-01 4.03E-01
178 singlet -60.790547 6.56 52871 189.141 5.85E-02 3.17E-01 4.98E-01 1.25E-01 6.03E-01
179 singlet -60.790210 6.56 52945 188.876 4.36E-03 -1.24E-01 2.17E-02 -1.05E-01 1.64E-01
180 singlet -60.789876 6.57 53018 188.616 8.90E-03 -2.05E-01 8.60E-02 7.64E-02 2.35E-01
181 singlet -60.789668 6.58 53064 188.453 3.41E-02 2.47E-03 -4.42E-01 -1.29E-01 4.60E-01
182 singlet -60.789372 6.59 53129 188.223 2.96E-02 8.70E-02 3.97E-01 1.35E-01 4.28E-01
183 singlet -60.789232 6.59 53160 188.114 7.96E-03 3.24E-02 -2.19E-01 2.75E-03 2.22E-01
184 singlet -60.789158 6.59 53176 188.057 2.93E-02 3.38E-01 2.54E-01 -4.58E-02 4.26E-01
185 singlet -60.788784 6.60 53258 187.767 2.21E-02 -3.19E-01 -1.85E-01 2.92E-02 3.70E-01
186 singlet -60.788353 6.61 53353 187.434 1.96E-02 6.53E-02 -3.28E-01 -9.46E-02 3.47E-01
187 singlet -60.788165 6.62 53394 187.289 2.41E-02 -1.14E-02 3.77E-01 -7.63E-02 3.85E-01
188 singlet -60.788052 6.62 53419 187.202 9.45E-03 -1.68E-01 -1.35E-01 -1.07E-01 2.41E-01
189 singlet -60.787751 6.63 53485 186.971 1.06E-02 1.56E-01 1.70E-01 1.08E-01 2.55E-01
190 singlet -60.787606 6.64 53517 186.859 1.06E-02 -2.58E-03 2.12E-01 -1.42E-01 2.56E-01
191 singlet -60.786647 6.66 53727 186.128 3.78E-03 -1.71E-02 -1.42E-01 -4.97E-02 1.52E-01
192 singlet -60.786518 6.66 53756 186.029 2.09E-02 -3.21E-01 -1.56E-01 2.55E-02 3.58E-01
193 singlet -60.786249 6.67 53814 185.826 7.39E-03 1.90E-01 -7.86E-02 -5.23E-02 2.12E-01
194 singlet -60.786177 6.67 53830 185.771 7.66E-03 1.91E-01 -1.00E-01 -1.03E-02 2.16E-01
195 singlet -60.786062 6.68 53855 185.684 5.86E-03 2.00E-04 -1.62E-01 9.63E-02 1.89E-01
196 singlet -60.785919 6.68 53887 185.576 1.70E-02 1.52E-01 1.76E-01 -2.23E-01 3.22E-01
197 singlet -60.785422 6.69 53996 185.201 4.27E-03 7.78E-02 9.77E-02 -1.02E-01 1.61E-01
198 singlet -60.785070 6.70 54073 184.937 1.34E-02 1.49E-01 1.42E-01 1.99E-01 2.86E-01
199 singlet -60.784903 6.71 54110 184.811 8.48E-03 -1.55E-01 1.11E-01 -1.22E-01 2.27E-01
200 singlet -60.784693 6.71 54156 184.653 4.58E-02 2.91E-01 4.17E-01 1.37E-01 5.27E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.74Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.6637 82a 0.5220 5.2
80a -4.2747 81a 0.2428 91.58

2 singlet∆E (eV): 3.95Osc. strength : 8.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 82a 0.5220 1.06
79a -4.6637 81a 0.2428 32.78
79a -4.6637 84a 0.7114 2.07
80a -4.2747 82a 0.5220 58.66
80a -4.2747 83a 0.6932 1.15

3 singlet∆E (eV): 4.10Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 81a 0.2428 10.88
77a -4.7208 82a 0.5220 10.15
77a -4.7208 83a 0.6932 1.61
78a -4.7141 81a 0.2428 40.55
78a -4.7141 82a 0.5220 22.97
78a -4.7141 83a 0.6932 4.3
78a -4.7141 84a 0.7114 2.36
78a -4.7141 86a 0.9471 2.92

4 singlet∆E (eV): 4.11Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 81a 0.2428 39.57
77a -4.7208 82a 0.5220 22.79
77a -4.7208 84a 0.7114 6.71
77a -4.7208 86a 0.9471 2.85
78a -4.7141 81a 0.2428 11.44
78a -4.7141 82a 0.5220 10.54
78a -4.7141 84a 0.7114 2.09

5 singlet∆E (eV): 4.20Osc. strength : 2.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 81a 0.2428 4.28
79a -4.6637 82a 0.5220 14.78
79a -4.6637 89a 1.1987 1.08
80a -4.2747 81a 0.2428 1.71
80a -4.2747 83a 0.6932 13.74
80a -4.2747 84a 0.7114 51.56
80a -4.2747 85a 0.9033 7.38

6 singlet∆E (eV): 4.28Osc. strength : 7.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.6637 81a 0.2428 6.57
79a -4.6637 82a 0.5220 1.77
80a -4.2747 82a 0.5220 11.1
80a -4.2747 83a 0.6932 55.48
80a -4.2747 84a 0.7114 11.59
80a -4.2747 85a 0.9033 3.25
80a -4.2747 86a 0.9471 4.54

7 singlet∆E (eV): 4.33Osc. strength : 2.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 81a 0.2428 3.25
78a -4.7141 85a 0.9033 1.13
79a -4.6637 81a 0.2428 4.65
79a -4.6637 82a 0.5220 10.2
79a -4.6637 87a 1.0773 3.45
79a -4.6637 89a 1.1987 1.18
80a -4.2747 82a 0.5220 3.96
80a -4.2747 83a 0.6932 2.69
80a -4.2747 84a 0.7114 2.61
80a -4.2747 85a 0.9033 20.7

8 singlet∆E (eV): 4.34Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.6637 81a 0.2428 50.56
79a -4.6637 84a 0.7114 1.19
79a -4.6637 86a 0.9471 2.1
80a -4.2747 82a 0.5220 18.81
80a -4.2747 83a 0.6932 13.85
80a -4.2747 84a 0.7114 6
80a -4.2747 86a 0.9471 1.35

9 singlet∆E (eV): 4.38Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 83a 0.6932 1.06
77a -4.7208 84a 0.7114 4.74
77a -4.7208 85a 0.9033 19.1
77a -4.7208 86a 0.9471 5.3
77a -4.7208 87a 1.0773 6.69
77a -4.7208 88a 1.1179 2.34
77a -4.7208 89a 1.1987 14.63
77a -4.7208 90a 1.2327 3.4
78a -4.7141 83a 0.6932 2.43
78a -4.7141 84a 0.7114 4.75

10 singlet∆E (eV): 4.39Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 83a 0.6932 3.44
77a -4.7208 84a 0.7114 4.19
77a -4.7208 85a 0.9033 19.57
77a -4.7208 86a 0.9471 5.54
77a -4.7208 89a 1.1987 1.34
78a -4.7141 83a 0.6932 3.81
78a -4.7141 84a 0.7114 3.65
78a -4.7141 85a 0.9033 16.31
78a -4.7141 86a 0.9471 4.35
78a -4.7141 87a 1.0773 6.6

11 singlet∆E (eV): 4.41Osc. strength : 6.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 81a 0.2428 1.33
76a -5.2378 84a 0.7114 1.28
79a -4.6637 82a 0.5220 9.96
79a -4.6637 83a 0.6932 1.14
79a -4.6637 89a 1.1987 1.41
80a -4.2747 83a 0.6932 5.34
80a -4.2747 84a 0.7114 16.36
80a -4.2747 85a 0.9033 50.51
80a -4.2747 86a 0.9471 6.05

12 singlet∆E (eV): 4.53Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 81a 0.2428 3.83
76a -5.2378 82a 0.5220 6.9
79a -4.6637 83a 0.6932 3.74
79a -4.6637 84a 0.7114 18.58
79a -4.6637 86a 0.9471 5.26
80a -4.2747 82a 0.5220 2.4
80a -4.2747 83a 0.6932 1.51
80a -4.2747 87a 1.0773 19.43
80a -4.2747 88a 1.1179 27.7
80a -4.2747 89a 1.1987 3.57

13 singlet∆E (eV): 4.56Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 81a 0.2428 14.88
77a -4.7208 84a 0.7114 2.81
77a -4.7208 86a 0.9471 4.54
78a -4.7141 82a 0.5220 3.86
78a -4.7141 87a 1.0773 1.65
79a -4.6637 86a 0.9471 1.17
80a -4.2747 87a 1.0773 22.28
80a -4.2747 88a 1.1179 32.6
80a -4.2747 89a 1.1987 1.08
80a -4.2747 90a 1.2327 1.66

14 singlet∆E (eV): 4.56Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 81a 0.2428 1.16
77a -4.7208 82a 0.5220 18.73
77a -4.7208 84a 0.7114 1.07
77a -4.7208 87a 1.0773 6.74
78a -4.7141 81a 0.2428 38.64
78a -4.7141 82a 0.5220 2.32
78a -4.7141 83a 0.6932 1.22
78a -4.7141 84a 0.7114 5.72
78a -4.7141 86a 0.9471 16.38

15 singlet∆E (eV): 4.58Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 81a 0.2428 25.14
77a -4.7208 82a 0.5220 1.15
77a -4.7208 84a 0.7114 4.8
77a -4.7208 86a 0.9471 11.46
78a -4.7141 81a 0.2428 1.06
78a -4.7141 82a 0.5220 15.53
78a -4.7141 87a 1.0773 5.35
80a -4.2747 87a 1.0773 8.26
80a -4.2747 88a 1.1179 15.69

16 singlet∆E (eV): 4.62Osc. strength : 7.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 89a 1.1987 1.33
78a -4.7141 83a 0.6932 2.4
79a -4.6637 82a 0.5220 3.72
79a -4.6637 83a 0.6932 6.02
79a -4.6637 84a 0.7114 1.57
79a -4.6637 85a 0.9033 25.11
79a -4.6637 86a 0.9471 1.54
80a -4.2747 86a 0.9471 2.05
80a -4.2747 87a 1.0773 11.16
80a -4.2747 88a 1.1179 1.02

17 singlet∆E (eV): 4.62Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 81a 0.2428 2.11
79a -4.6637 82a 0.5220 29.68
79a -4.6637 83a 0.6932 11.55
79a -4.6637 84a 0.7114 6.04
79a -4.6637 85a 0.9033 2.27
79a -4.6637 87a 1.0773 1.33
80a -4.2747 84a 0.7114 2.23
80a -4.2747 85a 0.9033 3.61
80a -4.2747 86a 0.9471 20.77
80a -4.2747 87a 1.0773 1.88

18 singlet∆E (eV): 4.70Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 81a 0.2428 5.25
79a -4.6637 82a 0.5220 4.13
79a -4.6637 83a 0.6932 27.14
79a -4.6637 84a 0.7114 3.25
79a -4.6637 87a 1.0773 1.64
79a -4.6637 89a 1.1987 2.43
79a -4.6637 93a 1.5855 1.22
80a -4.2747 81a 0.2428 1.19
80a -4.2747 84a 0.7114 2.82
80a -4.2747 85a 0.9033 1.33

19 singlet∆E (eV): 4.77Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 86a 0.9471 1.16
78a -4.7141 82a 0.5220 4.28
78a -4.7141 83a 0.6932 9.74
78a -4.7141 84a 0.7114 2.09
79a -4.6637 83a 0.6932 4.45
79a -4.6637 84a 0.7114 27.16
79a -4.6637 85a 0.9033 1.4
79a -4.6637 86a 0.9471 16.71
79a -4.6637 90a 1.2327 1.45
79a -4.6637 91a 1.4136 1.16

20 singlet∆E (eV): 4.79Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 82a 0.5220 3.4
76a -5.2378 81a 0.2428 53.13
77a -4.7208 82a 0.5220 2.6
77a -4.7208 83a 0.6932 6.85
77a -4.7208 84a 0.7114 1.87
79a -4.6637 82a 0.5220 11.08
80a -4.2747 81a 0.2428 1.85
80a -4.2747 89a 1.1987 1.31
80a -4.2747 90a 1.2327 5.1
80a -4.2747 91a 1.4136 1.32

21 singlet∆E (eV): 4.81Osc. strength : 3.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 81a 0.2428 9.92
77a -4.7208 82a 0.5220 20.17
77a -4.7208 83a 0.6932 32.75
77a -4.7208 84a 0.7114 9.8
77a -4.7208 87a 1.0773 2.24
78a -4.7141 83a 0.6932 3.33
78a -4.7141 86a 0.9471 5.26
78a -4.7141 90a 1.2327 1.42
78a -4.7141 91a 1.4136 1.03
79a -4.6637 82a 0.5220 1.83

22 singlet∆E (eV): 4.81Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 81a 0.2428 3.54
77a -4.7208 84a 0.7114 3.35
77a -4.7208 86a 0.9471 3.44
78a -4.7141 82a 0.5220 16.32
78a -4.7141 83a 0.6932 27.09
78a -4.7141 84a 0.7114 4.74
78a -4.7141 86a 0.9471 1.03
78a -4.7141 87a 1.0773 3
79a -4.6637 83a 0.6932 2.94
79a -4.6637 84a 0.7114 11.22

23 singlet∆E (eV): 4.83Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 81a 0.2428 1.23
76a -5.2378 81a 0.2428 5.63
76a -5.2378 85a 0.9033 2.19
79a -4.6637 83a 0.6932 25.13
79a -4.6637 84a 0.7114 5.05
79a -4.6637 88a 1.1179 2.01
79a -4.6637 89a 1.1987 1.66
80a -4.2747 85a 0.9033 2.85
80a -4.2747 86a 0.9471 5.57
80a -4.2747 89a 1.1987 4.47

24 singlet∆E (eV): 4.85Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 81a 0.2428 42.82
76a -5.2378 82a 0.5220 5.85
76a -5.2378 83a 0.6932 2.09
77a -4.7208 84a 0.7114 4.01
78a -4.7141 82a 0.5220 5.89
78a -4.7141 84a 0.7114 1.1
78a -4.7141 87a 1.0773 2.87
79a -4.6637 86a 0.9471 2.05
79a -4.6637 88a 1.1179 2.5
80a -4.2747 87a 1.0773 6.06

25 singlet∆E (eV): 4.86Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 81a 0.2428 3.3
77a -4.7208 82a 0.5220 6.02
77a -4.7208 83a 0.6932 2.94
77a -4.7208 84a 0.7114 6.45
77a -4.7208 87a 1.0773 3.64
77a -4.7208 88a 1.1179 2.54
78a -4.7141 82a 0.5220 3.14
78a -4.7141 84a 0.7114 47.23
78a -4.7141 85a 0.9033 7.13
78a -4.7141 87a 1.0773 2.09

26 singlet∆E (eV): 4.87Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 81a 0.2428 2.74
77a -4.7208 81a 0.2428 1.25
77a -4.7208 82a 0.5220 5.95
77a -4.7208 83a 0.6932 22.85
77a -4.7208 84a 0.7114 13.82
77a -4.7208 85a 0.9033 4.95
77a -4.7208 87a 1.0773 5.25
77a -4.7208 88a 1.1179 2.26
77a -4.7208 95a 1.6928 1.29
78a -4.7141 82a 0.5220 3.91

27 singlet∆E (eV): 4.88Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8090 85a 0.9033 1.24
75a -5.4289 81a 0.2428 9.56
75a -5.4289 89a 1.1987 1.22
76a -5.2378 81a 0.2428 1.75
76a -5.2378 86a 0.9471 1.38
77a -4.7208 83a 0.6932 1.47
78a -4.7141 83a 0.6932 1.14
79a -4.6637 84a 0.7114 4.32
79a -4.6637 88a 1.1179 27.15
79a -4.6637 92a 1.5273 1.83

28 singlet∆E (eV): 4.91Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 81a 0.2428 1.07
76a -5.2378 87a 1.0773 1.26
77a -4.7208 85a 0.9033 1.33
79a -4.6637 83a 0.6932 1.43
79a -4.6637 84a 0.7114 1.83
79a -4.6637 85a 0.9033 48.08
79a -4.6637 86a 0.9471 5.77
79a -4.6637 87a 1.0773 1.79
80a -4.2747 87a 1.0773 12.08
80a -4.2747 89a 1.1987 11.42

29 singlet∆E (eV): 4.93Osc. strength : 7.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 82a 0.5220 1.5
77a -4.7208 83a 0.6932 5.38
77a -4.7208 85a 0.9033 1.45
77a -4.7208 86a 0.9471 1.88
77a -4.7208 87a 1.0773 2.08
77a -4.7208 89a 1.1987 6.84
77a -4.7208 93a 1.5855 2.83
78a -4.7141 81a 0.2428 3.34
78a -4.7141 82a 0.5220 1.89
78a -4.7141 83a 0.6932 13.45

30 singlet∆E (eV): 4.94Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 81a 0.2428 2.41
77a -4.7208 84a 0.7114 16.25
77a -4.7208 85a 0.9033 10.13
77a -4.7208 86a 0.9471 14.28
77a -4.7208 87a 1.0773 2.24
77a -4.7208 90a 1.2327 12.7
77a -4.7208 91a 1.4136 2.68
77a -4.7208 93a 1.5855 1.19
77a -4.7208 95a 1.6928 2.23
78a -4.7141 83a 0.6932 1.07

31 singlet∆E (eV): 4.95Osc. strength : 5.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 85a 0.9033 4.14
76a -5.2378 86a 0.9471 4.52
77a -4.7208 83a 0.6932 1.09
77a -4.7208 84a 0.7114 1.38
79a -4.6637 85a 0.9033 1.66
79a -4.6637 87a 1.0773 43.33
79a -4.6637 88a 1.1179 5.78
79a -4.6637 89a 1.1987 2.35
80a -4.2747 85a 0.9033 1.81
80a -4.2747 86a 0.9471 2.69

32 singlet∆E (eV): 4.99Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 81a 0.2428 6.73
76a -5.2378 82a 0.5220 1.24
76a -5.2378 87a 1.0773 1.2
79a -4.6637 84a 0.7114 4.79
79a -4.6637 85a 0.9033 3.89
79a -4.6637 86a 0.9471 21.25
80a -4.2747 82a 0.5220 1.31
80a -4.2747 83a 0.6932 1.02
80a -4.2747 87a 1.0773 3.78
80a -4.2747 88a 1.1179 2.87

33 singlet∆E (eV): 4.99Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 81a 0.2428 1.62
76a -5.2378 82a 0.5220 1.24
76a -5.2378 85a 0.9033 3.9
77a -4.7208 88a 1.1179 2.49
79a -4.6637 83a 0.6932 6.91
79a -4.6637 86a 0.9471 8.35
79a -4.6637 87a 1.0773 1.75
79a -4.6637 89a 1.1987 7.13
79a -4.6637 90a 1.2327 3.52
80a -4.2747 87a 1.0773 2.78

34 singlet∆E (eV): 5.00Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 84a 0.7114 2.3
77a -4.7208 86a 0.9471 1.72
77a -4.7208 87a 1.0773 2.62
77a -4.7208 88a 1.1179 32.79
77a -4.7208 90a 1.2327 3.01
77a -4.7208 92a 1.5273 10.07
77a -4.7208 94a 1.6217 4.51
77a -4.7208 95a 1.6928 2.02
78a -4.7141 87a 1.0773 1.11
78a -4.7141 88a 1.1179 16.19

35 singlet∆E (eV): 5.02Osc. strength : 6.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7495 81a 0.2428 2.43
76a -5.2378 82a 0.5220 7.33
76a -5.2378 84a 0.7114 3.79
76a -5.2378 85a 0.9033 2.41
79a -4.6637 89a 1.1987 20.6
79a -4.6637 90a 1.2327 3.05
80a -4.2747 88a 1.1179 1.8
80a -4.2747 89a 1.1987 4.96
80a -4.2747 91a 1.4136 1.9
80a -4.2747 92a 1.5273 17.37

36 singlet∆E (eV): 5.04Osc. strength : 5.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7495 81a 0.2428 5.8
75a -5.4289 82a 0.5220 2.95
76a -5.2378 82a 0.5220 5.76
76a -5.2378 83a 0.6932 3.14
76a -5.2378 85a 0.9033 1.41
76a -5.2378 86a 0.9471 1
77a -4.7208 83a 0.6932 1.45
78a -4.7141 88a 1.1179 2.28
79a -4.6637 87a 1.0773 5.39
79a -4.6637 88a 1.1179 5.55

37 singlet∆E (eV): 5.05Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 84a 0.7114 1.09
77a -4.7208 87a 1.0773 1.05
77a -4.7208 88a 1.1179 16.64
77a -4.7208 93a 1.5855 1.08
77a -4.7208 94a 1.6217 2.79
78a -4.7141 83a 0.6932 1.5
78a -4.7141 84a 0.7114 2.58
78a -4.7141 85a 0.9033 2.03
78a -4.7141 86a 0.9471 1.05
78a -4.7141 87a 1.0773 2.03

38 singlet∆E (eV): 5.10Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8090 82a 0.5220 1.14
74a -5.7495 81a 0.2428 20.69
74a -5.7495 82a 0.5220 1.34
75a -5.4289 81a 0.2428 3.99
76a -5.2378 82a 0.5220 14.4
79a -4.6637 84a 0.7114 3.28
79a -4.6637 90a 1.2327 8.39
79a -4.6637 95a 1.6928 2.26
80a -4.2747 91a 1.4136 1.14
80a -4.2747 93a 1.5855 24.44

39 singlet∆E (eV): 5.14Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 81a 0.2428 2.42
73a -5.8090 81a 0.2428 25.63
74a -5.7495 81a 0.2428 6.38
74a -5.7495 82a 0.5220 4.89
75a -5.4289 81a 0.2428 1.1
75a -5.4289 82a 0.5220 11.09
75a -5.4289 83a 0.6932 1.09
76a -5.2378 81a 0.2428 1.35
79a -4.6637 86a 0.9471 3.48
79a -4.6637 88a 1.1179 7.3

40 singlet∆E (eV): 5.16Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 81a 0.2428 1.42
73a -5.8090 81a 0.2428 16.45
74a -5.7495 82a 0.5220 1.7
75a -5.4289 82a 0.5220 7.85
76a -5.2378 82a 0.5220 6.25
76a -5.2378 83a 0.6932 2.12
79a -4.6637 86a 0.9471 6.47
79a -4.6637 88a 1.1179 6.78
79a -4.6637 89a 1.1987 1.46
79a -4.6637 90a 1.2327 8.18

41 singlet∆E (eV): 5.17Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 85a 0.9033 1.34
75a -5.4289 86a 0.9471 1.08
76a -5.2378 82a 0.5220 1.21
76a -5.2378 83a 0.6932 3.23
79a -4.6637 86a 0.9471 3.45
79a -4.6637 88a 1.1179 17.71
79a -4.6637 89a 1.1987 10.11
79a -4.6637 90a 1.2327 1.22
79a -4.6637 92a 1.5273 1.95
79a -4.6637 94a 1.6217 2

42 singlet∆E (eV): 5.23Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 84a 0.7114 4.32
77a -4.7208 82a 0.5220 1.26
77a -4.7208 83a 0.6932 2.1
77a -4.7208 84a 0.7114 2.21
77a -4.7208 86a 0.9471 1.65
77a -4.7208 87a 1.0773 3.21
77a -4.7208 88a 1.1179 1.9
77a -4.7208 89a 1.1987 2.44
78a -4.7141 82a 0.5220 1.5
78a -4.7141 84a 0.7114 5.99

43 singlet∆E (eV): 5.24Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8090 81a 0.2428 2.08
74a -5.7495 81a 0.2428 4.58
76a -5.2378 82a 0.5220 8.56
77a -4.7208 83a 0.6932 4.25
77a -4.7208 85a 0.9033 7.29
77a -4.7208 86a 0.9471 18.32
77a -4.7208 87a 1.0773 1.1
77a -4.7208 88a 1.1179 4.07
77a -4.7208 90a 1.2327 12.21
77a -4.7208 91a 1.4136 1.5

44 singlet∆E (eV): 5.25Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8090 81a 0.2428 7.57
73a -5.8090 82a 0.5220 1.08
74a -5.7495 81a 0.2428 5.27
75a -5.4289 82a 0.5220 3.42
76a -5.2378 81a 0.2428 1.28
76a -5.2378 83a 0.6932 1.89
76a -5.2378 84a 0.7114 19.08
76a -5.2378 86a 0.9471 1.07
77a -4.7208 87a 1.0773 2.45
77a -4.7208 89a 1.1987 1.13

45 singlet∆E (eV): 5.25Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8090 81a 0.2428 1.11
74a -5.7495 81a 0.2428 5.56
75a -5.4289 81a 0.2428 3.5
75a -5.4289 84a 0.7114 2.88
76a -5.2378 82a 0.5220 20.77
76a -5.2378 83a 0.6932 4.48
77a -4.7208 83a 0.6932 1.55
77a -4.7208 85a 0.9033 1.54
77a -4.7208 86a 0.9471 3.44
77a -4.7208 90a 1.2327 1.63

46 singlet∆E (eV): 5.26Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8090 81a 0.2428 2.49
73a -5.8090 82a 0.5220 1.94
74a -5.7495 81a 0.2428 23.35
75a -5.4289 81a 0.2428 1.32
75a -5.4289 82a 0.5220 1.61
76a -5.2378 82a 0.5220 5.06
76a -5.2378 83a 0.6932 6.68
76a -5.2378 84a 0.7114 3.67
77a -4.7208 90a 1.2327 1.04
78a -4.7141 86a 0.9471 1.4

47 singlet∆E (eV): 5.29Osc. strength : 6.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 82a 0.5220 1.07
76a -5.2378 83a 0.6932 1.2
77a -4.7208 82a 0.5220 1.07
77a -4.7208 84a 0.7114 2.39
77a -4.7208 85a 0.9033 2.08
77a -4.7208 86a 0.9471 5.16
77a -4.7208 87a 1.0773 25.58
77a -4.7208 90a 1.2327 11.65
77a -4.7208 92a 1.5273 1.98
77a -4.7208 95a 1.6928 1.48

48 singlet∆E (eV): 5.29Osc. strength : 9.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.2378 83a 0.6932 2.19
77a -4.7208 85a 0.9033 3.87
77a -4.7208 86a 0.9471 2.3
77a -4.7208 87a 1.0773 6.77
77a -4.7208 89a 1.1987 3.86
77a -4.7208 90a 1.2327 2.43
78a -4.7141 83a 0.6932 1.77
78a -4.7141 85a 0.9033 9.04
78a -4.7141 86a 0.9471 3.64
78a -4.7141 87a 1.0773 24.34

49 singlet∆E (eV): 5.30Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 83a 0.6932 2.12
75a -5.4289 84a 0.7114 2.69
75a -5.4289 85a 0.9033 1.7
76a -5.2378 83a 0.6932 7.98
76a -5.2378 84a 0.7114 1.95
77a -4.7208 85a 0.9033 3.18
77a -4.7208 89a 1.1987 2.06
77a -4.7208 90a 1.2327 6.41
78a -4.7141 87a 1.0773 7.65
78a -4.7141 89a 1.1987 1.5

50 singlet∆E (eV): 5.33Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 81a 0.2428 17.27
73a -5.8090 81a 0.2428 1.54
73a -5.8090 85a 0.9033 1.08
76a -5.2378 83a 0.6932 4.05
77a -4.7208 85a 0.9033 3.14
77a -4.7208 87a 1.0773 4.05
77a -4.7208 89a 1.1987 16.45
77a -4.7208 90a 1.2327 1.08
78a -4.7141 85a 0.9033 6.16
78a -4.7141 89a 1.1987 1.76

51 singlet∆E (eV): 5.34Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 81a 0.2428 2.58
73a -5.8090 81a 0.2428 9.69
75a -5.4289 82a 0.5220 28.25
75a -5.4289 83a 0.6932 6.54
76a -5.2378 86a 0.9471 3.93
77a -4.7208 89a 1.1987 3.02
77a -4.7208 90a 1.2327 4
78a -4.7141 85a 0.9033 7.73
78a -4.7141 89a 1.1987 1.96
78a -4.7141 90a 1.2327 8.45

52 singlet∆E (eV): 5.34Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8090 81a 0.2428 1.08
75a -5.4289 82a 0.5220 4.47
75a -5.4289 84a 0.7114 2.74
75a -5.4289 86a 0.9471 1.19
76a -5.2378 84a 0.7114 3.23
77a -4.7208 85a 0.9033 11.19
77a -4.7208 86a 0.9471 1.15
77a -4.7208 87a 1.0773 1.19
77a -4.7208 89a 1.1987 8.88
77a -4.7208 90a 1.2327 8.05

53 singlet∆E (eV): 5.35Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 81a 0.2428 26.45
73a -5.8090 81a 0.2428 2.73
73a -5.8090 82a 0.5220 1.09
75a -5.4289 82a 0.5220 1.49
75a -5.4289 83a 0.6932 7.03
75a -5.4289 85a 0.9033 1.75
75a -5.4289 86a 0.9471 2.41
76a -5.2378 83a 0.6932 4.09
79a -4.6637 87a 1.0773 3.87
79a -4.6637 89a 1.1987 1.12

54 singlet∆E (eV): 5.36Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 81a 0.2428 4.73
75a -5.4289 81a 0.2428 1.25
76a -5.2378 83a 0.6932 23.1
77a -4.7208 90a 1.2327 1.09
78a -4.7141 90a 1.2327 4.5
79a -4.6637 90a 1.2327 3.01
79a -4.6637 91a 1.4136 29.3
79a -4.6637 93a 1.5855 1.43
79a -4.6637 94a 1.6217 2.38
80a -4.2747 96a 1.8836 7.84

55 singlet∆E (eV): 5.36Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 81a 0.2428 3.05
72a -5.8985 81a 0.2428 12.84
75a -5.4289 82a 0.5220 1.34
75a -5.4289 83a 0.6932 2.3
75a -5.4289 85a 0.9033 1.97
75a -5.4289 86a 0.9471 1.67
76a -5.2378 83a 0.6932 15.79
76a -5.2378 84a 0.7114 8.21
76a -5.2378 88a 1.1179 1.18
77a -4.7208 85a 0.9033 2.38

56 singlet∆E (eV): 5.37Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 81a 0.2428 1.37
75a -5.4289 82a 0.5220 10.06
75a -5.4289 83a 0.6932 2.77
75a -5.4289 84a 0.7114 1.26
76a -5.2378 84a 0.7114 26
76a -5.2378 86a 0.9471 3.82
77a -4.7208 89a 1.1987 4.45
78a -4.7141 85a 0.9033 1.53
78a -4.7141 90a 1.2327 12.25
78a -4.7141 95a 1.6928 1.15

57 singlet∆E (eV): 5.40Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 81a 0.2428 36.42
71a -5.9774 83a 0.6932 2
71a -5.9774 84a 0.7114 1.24
72a -5.8985 81a 0.2428 1.4
73a -5.8090 81a 0.2428 2.79
75a -5.4289 82a 0.5220 1.26
75a -5.4289 83a 0.6932 10.28
75a -5.4289 84a 0.7114 9.11
76a -5.2378 83a 0.6932 1.31
76a -5.2378 84a 0.7114 2.2

58 singlet∆E (eV): 5.42Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 81a 0.2428 4.05
71a -5.9774 81a 0.2428 6.27
73a -5.8090 82a 0.5220 1.28
75a -5.4289 84a 0.7114 9.31
75a -5.4289 85a 0.9033 1.2
75a -5.4289 86a 0.9471 1.45
75a -5.4289 87a 1.0773 5.22
76a -5.2378 83a 0.6932 2
76a -5.2378 84a 0.7114 6.65
76a -5.2378 85a 0.9033 13.93

59 singlet∆E (eV): 5.42Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 1.24
70a -6.0824 81a 0.2428 14.93
71a -5.9774 81a 0.2428 7.78
73a -5.8090 82a 0.5220 3.32
75a -5.4289 83a 0.6932 2.61
75a -5.4289 85a 0.9033 4.58
75a -5.4289 86a 0.9471 1.02
75a -5.4289 87a 1.0773 3.58
76a -5.2378 83a 0.6932 1.24
76a -5.2378 84a 0.7114 1.11

60 singlet∆E (eV): 5.42Osc. strength : 4.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 1.55
69a -6.2008 82a 0.5220 1.16
70a -6.0824 81a 0.2428 6.92
71a -5.9774 81a 0.2428 16.41
72a -5.8985 81a 0.2428 1.97
72a -5.8985 82a 0.5220 3.71
72a -5.8985 83a 0.6932 1.4
73a -5.8090 81a 0.2428 2.47
75a -5.4289 82a 0.5220 1.76
75a -5.4289 83a 0.6932 17.18

61 singlet∆E (eV): 5.45Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 83a 0.6932 4.62
75a -5.4289 88a 1.1179 1.03
76a -5.2378 81a 0.2428 1.2
76a -5.2378 85a 0.9033 7.23
77a -4.7208 89a 1.1987 2.2
77a -4.7208 91a 1.4136 2.98
77a -4.7208 92a 1.5273 3.16
77a -4.7208 96a 1.8836 1.08
77a -4.7208 98a 2.1198 1.41
77a -4.7208 99a 2.2354 1.12

62 singlet∆E (eV): 5.46Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 81a 0.2428 4.87
70a -6.0824 84a 0.7114 1.01
70a -6.0824 85a 0.9033 7.93
70a -6.0824 86a 0.9471 3.35
70a -6.0824 87a 1.0773 1.35
70a -6.0824 89a 1.1987 1.97
72a -5.8985 85a 0.9033 1.93
72a -5.8985 89a 1.1987 1.34
73a -5.8090 82a 0.5220 1.23
73a -5.8090 83a 0.6932 1

63 singlet∆E (eV): 5.47Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 85a 0.9033 1.48
69a -6.2008 89a 1.1987 1.13
70a -6.0824 85a 0.9033 2.01
70a -6.0824 89a 1.1987 1.6
71a -5.9774 81a 0.2428 5.12
72a -5.8985 85a 0.9033 2.56
72a -5.8985 86a 0.9471 1.71
73a -5.8090 85a 0.9033 2.26
73a -5.8090 86a 0.9471 1.4
75a -5.4289 85a 0.9033 3.57

64 singlet∆E (eV): 5.47Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 85a 0.9033 2.61
69a -6.2008 86a 0.9471 1.1
70a -6.0824 81a 0.2428 2.26
70a -6.0824 87a 1.0773 2.71
70a -6.0824 89a 1.1987 4.45
71a -5.9774 81a 0.2428 2.05
72a -5.8985 81a 0.2428 3.65
72a -5.8985 84a 0.7114 2.08
72a -5.8985 85a 0.9033 5.43
72a -5.8985 86a 0.9471 3.63

65 singlet∆E (eV): 5.49Osc. strength : 4.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 81a 0.2428 2.03
74a -5.7495 83a 0.6932 1.89
75a -5.4289 83a 0.6932 11.33
75a -5.4289 85a 0.9033 1.46
76a -5.2378 85a 0.9033 5.47
76a -5.2378 87a 1.0773 1.2
76a -5.2378 88a 1.1179 1.51
77a -4.7208 88a 1.1179 2.58
77a -4.7208 91a 1.4136 1.32
77a -4.7208 92a 1.5273 2.77

66 singlet∆E (eV): 5.50Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 89a 1.1987 1.19
70a -6.0824 81a 0.2428 3.88
70a -6.0824 85a 0.9033 3.99
70a -6.0824 86a 0.9471 2
75a -5.4289 83a 0.6932 1.78
75a -5.4289 84a 0.7114 15.57
75a -5.4289 85a 0.9033 11.28
76a -5.2378 87a 1.0773 5.21
76a -5.2378 88a 1.1179 2.01
77a -4.7208 91a 1.4136 14.45

67 singlet∆E (eV): 5.52Osc. strength : 9.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 84a 0.7114 3.09
75a -5.4289 85a 0.9033 1.15
77a -4.7208 88a 1.1179 9.3
77a -4.7208 91a 1.4136 5.5
77a -4.7208 92a 1.5273 20.32
77a -4.7208 93a 1.5855 3.97
77a -4.7208 94a 1.6217 1.22
77a -4.7208 95a 1.6928 1.3
77a -4.7208 96a 1.8836 1.84
77a -4.7208 97a 2.0302 1.95

68 singlet∆E (eV): 5.54Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 81a 0.2428 1.81
70a -6.0824 85a 0.9033 2.4
70a -6.0824 86a 0.9471 1.34
75a -5.4289 83a 0.6932 2.59
75a -5.4289 84a 0.7114 2.42
76a -5.2378 86a 0.9471 1.98
76a -5.2378 90a 1.2327 1.23
77a -4.7208 91a 1.4136 1.52
77a -4.7208 94a 1.6217 2.46
78a -4.7141 88a 1.1179 2.85

69 singlet∆E (eV): 5.54Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 3.41
70a -6.0824 81a 0.2428 4.06
70a -6.0824 85a 0.9033 2.73
70a -6.0824 86a 0.9471 1.43
71a -5.9774 85a 0.9033 1.36
73a -5.8090 82a 0.5220 1.58
74a -5.7495 82a 0.5220 1.74
75a -5.4289 83a 0.6932 2.22
76a -5.2378 85a 0.9033 1.06
76a -5.2378 86a 0.9471 2.36

70 singlet∆E (eV): 5.55Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 12.43
70a -6.0824 81a 0.2428 6.88
70a -6.0824 82a 0.5220 3.61
70a -6.0824 85a 0.9033 1.04
74a -5.7495 82a 0.5220 6.58
74a -5.7495 83a 0.6932 2.55
76a -5.2378 85a 0.9033 6.86
76a -5.2378 86a 0.9471 9.24
76a -5.2378 87a 1.0773 2.65
79a -4.6637 89a 1.1987 2.26

71 singlet∆E (eV): 5.56Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 8.09
70a -6.0824 81a 0.2428 1.29
70a -6.0824 82a 0.5220 2.47
72a -5.8985 83a 0.6932 1.04
74a -5.7495 81a 0.2428 1.75
74a -5.7495 82a 0.5220 7.23
75a -5.4289 85a 0.9033 3.57
75a -5.4289 86a 0.9471 1.88
75a -5.4289 88a 1.1179 1.07
76a -5.2378 85a 0.9033 1.9

72 singlet∆E (eV): 5.57Osc. strength : 4.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 2.18
70a -6.0824 81a 0.2428 6.96
70a -6.0824 85a 0.9033 1.74
73a -5.8090 82a 0.5220 3.49
74a -5.7495 82a 0.5220 1.26
74a -5.7495 83a 0.6932 1.93
75a -5.4289 85a 0.9033 2.28
76a -5.2378 85a 0.9033 2.23
76a -5.2378 86a 0.9471 3.07
76a -5.2378 88a 1.1179 3.74

73 singlet∆E (eV): 5.59Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 3.41
72a -5.8985 83a 0.6932 1.93
74a -5.7495 83a 0.6932 1.51
74a -5.7495 84a 0.7114 3.75
74a -5.7495 86a 0.9471 1.47
75a -5.4289 82a 0.5220 4.06
75a -5.4289 83a 0.6932 1.79
75a -5.4289 88a 1.1179 4.05
76a -5.2378 86a 0.9471 19.2
77a -4.7208 91a 1.4136 1.36

74 singlet∆E (eV): 5.59Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 82a 0.5220 1.07
75a -5.4289 86a 0.9471 1.64
75a -5.4289 88a 1.1179 2.23
76a -5.2378 86a 0.9471 6.18
76a -5.2378 87a 1.0773 2.29
76a -5.2378 88a 1.1179 1.55
79a -4.6637 90a 1.2327 2.41
79a -4.6637 91a 1.4136 14.32
79a -4.6637 93a 1.5855 1.11
79a -4.6637 94a 1.6217 1.21

75 singlet∆E (eV): 5.61Osc. strength : 2.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 88a 1.1179 1.04
71a -5.9774 93a 1.5855 1.06
71a -5.9774 94a 1.6217 1.13
76a -5.2378 88a 1.1179 1.71
77a -4.7208 88a 1.1179 3.36
77a -4.7208 89a 1.1987 2.27
77a -4.7208 91a 1.4136 1.3
77a -4.7208 93a 1.5855 6.3
77a -4.7208 94a 1.6217 3.23
77a -4.7208 95a 1.6928 2.54

76 singlet∆E (eV): 5.64Osc. strength : 6.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 85a 0.9033 1.63
70a -6.0824 85a 0.9033 1.09
72a -5.8985 88a 1.1179 2.23
72a -5.8985 92a 1.5273 1.71
74a -5.7495 82a 0.5220 5.93
74a -5.7495 88a 1.1179 1.03
75a -5.4289 86a 0.9471 1.1
76a -5.2378 88a 1.1179 2.88
77a -4.7208 87a 1.0773 3.65
77a -4.7208 88a 1.1179 1.36

77 singlet∆E (eV): 5.65Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7495 82a 0.5220 5.06
74a -5.7495 83a 0.6932 3.24
74a -5.7495 84a 0.7114 2.57
74a -5.7495 85a 0.9033 1.79
75a -5.4289 87a 1.0773 2.62
75a -5.4289 88a 1.1179 6.49
76a -5.2378 85a 0.9033 1.83
76a -5.2378 86a 0.9471 3.34
76a -5.2378 88a 1.1179 4.77
76a -5.2378 90a 1.2327 1.02

78 singlet∆E (eV): 5.66Osc. strength : 5.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 11.09
70a -6.0824 81a 0.2428 1.88
70a -6.0824 82a 0.5220 3.31
72a -5.8985 83a 0.6932 1.34
73a -5.8090 81a 0.2428 1.3
73a -5.8090 82a 0.5220 4.8
73a -5.8090 84a 0.7114 1.5
74a -5.7495 81a 0.2428 2.65
74a -5.7495 82a 0.5220 13.61
74a -5.7495 83a 0.6932 2.6

79 singlet∆E (eV): 5.66Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 85a 0.9033 2.04
71a -5.9774 86a 0.9471 1.69
72a -5.8985 81a 0.2428 1.07
73a -5.8090 81a 0.2428 1.86
73a -5.8090 84a 0.7114 1.16
74a -5.7495 82a 0.5220 11.41
74a -5.7495 83a 0.6932 9.86
75a -5.4289 85a 0.9033 1.46
76a -5.2378 88a 1.1179 7.11
76a -5.2378 89a 1.1987 1.14

80 singlet∆E (eV): 5.68Osc. strength : 4.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 1.09
69a -6.2008 84a 0.7114 1.23
69a -6.2008 85a 0.9033 1.89
69a -6.2008 86a 0.9471 1.4
70a -6.0824 89a 1.1987 1.04
71a -5.9774 85a 0.9033 1.07
71a -5.9774 88a 1.1179 1.38
73a -5.8090 82a 0.5220 2.56
74a -5.7495 82a 0.5220 1.65
74a -5.7495 83a 0.6932 3

81 singlet∆E (eV): 5.69Osc. strength : 9.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 6.46
70a -6.0824 82a 0.5220 1.7
72a -5.8985 85a 0.9033 1.14
73a -5.8090 84a 0.7114 1.8
73a -5.8090 85a 0.9033 1.37
75a -5.4289 87a 1.0773 4.89
75a -5.4289 88a 1.1179 12.55
76a -5.2378 85a 0.9033 2.18
76a -5.2378 87a 1.0773 1.58
76a -5.2378 88a 1.1179 8.18

82 singlet∆E (eV): 5.70Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 2.02
70a -6.0824 81a 0.2428 2.74
72a -5.8985 82a 0.5220 2.32
72a -5.8985 84a 0.7114 3.45
72a -5.8985 92a 1.5273 1.14
73a -5.8090 81a 0.2428 1.19
73a -5.8090 82a 0.5220 13.4
73a -5.8090 84a 0.7114 1.97
74a -5.7495 83a 0.6932 5.91
74a -5.7495 86a 0.9471 1.5

83 singlet∆E (eV): 5.70Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 1.76
73a -5.8090 82a 0.5220 3.04
74a -5.7495 82a 0.5220 2.14
74a -5.7495 84a 0.7114 1.16
74a -5.7495 86a 0.9471 1.3
75a -5.4289 85a 0.9033 1.11
75a -5.4289 87a 1.0773 1.75
75a -5.4289 88a 1.1179 6.75
76a -5.2378 88a 1.1179 4.98
77a -4.7208 92a 1.5273 7.44

84 singlet∆E (eV): 5.71Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 1.1
69a -6.2008 85a 0.9033 2.06
71a -5.9774 83a 0.6932 1.2
71a -5.9774 84a 0.7114 1.54
71a -5.9774 85a 0.9033 3.91
71a -5.9774 86a 0.9471 2.07
71a -5.9774 88a 1.1179 2.07
71a -5.9774 89a 1.1987 2.64
71a -5.9774 90a 1.2327 1.24
74a -5.7495 83a 0.6932 2.27

85 singlet∆E (eV): 5.72Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7495 84a 0.7114 8.29
75a -5.4289 85a 0.9033 7.27
75a -5.4289 86a 0.9471 19.04
76a -5.2378 87a 1.0773 11.9
76a -5.2378 89a 1.1987 3.21
76a -5.2378 90a 1.2327 1.92
77a -4.7208 92a 1.5273 1.72
77a -4.7208 94a 1.6217 1.03
78a -4.7141 94a 1.6217 1.71
79a -4.6637 95a 1.6928 4.86

86 singlet∆E (eV): 5.72Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 81a 0.2428 1.09
72a -5.8985 82a 0.5220 2.46
72a -5.8985 83a 0.6932 1.17
73a -5.8090 81a 0.2428 1.54
73a -5.8090 82a 0.5220 7.01
73a -5.8090 83a 0.6932 17.14
73a -5.8090 85a 0.9033 1.13
74a -5.7495 81a 0.2428 1.6
74a -5.7495 82a 0.5220 1.36
74a -5.7495 83a 0.6932 12.68

87 singlet∆E (eV): 5.74Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8090 83a 0.6932 1.42
74a -5.7495 83a 0.6932 1.64
75a -5.4289 85a 0.9033 1.95
76a -5.2378 87a 1.0773 4.71
76a -5.2378 90a 1.2327 1.28
77a -4.7208 88a 1.1179 2.48
77a -4.7208 91a 1.4136 1.32
77a -4.7208 92a 1.5273 2.96
77a -4.7208 93a 1.5855 1.56
77a -4.7208 94a 1.6217 36.2

88 singlet∆E (eV): 5.74Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 2.32
70a -6.0824 81a 0.2428 1.97
73a -5.8090 82a 0.5220 6.07
73a -5.8090 84a 0.7114 4.6
74a -5.7495 82a 0.5220 11.45
74a -5.7495 83a 0.6932 1.17
75a -5.4289 88a 1.1179 2.58
76a -5.2378 85a 0.9033 1.42
76a -5.2378 86a 0.9471 1.13
76a -5.2378 87a 1.0773 1.96

89 singlet∆E (eV): 5.75Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 85a 0.9033 1.16
72a -5.8985 82a 0.5220 4.34
72a -5.8985 86a 0.9471 2.25
73a -5.8090 82a 0.5220 1.06
73a -5.8090 83a 0.6932 4.37
73a -5.8090 84a 0.7114 6.61
73a -5.8090 88a 1.1179 1.75
74a -5.7495 83a 0.6932 8.59
74a -5.7495 84a 0.7114 3.89
74a -5.7495 85a 0.9033 1.72

90 singlet∆E (eV): 5.76Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 82a 0.5220 1.79
73a -5.8090 82a 0.5220 2.5
73a -5.8090 83a 0.6932 4.21
73a -5.8090 84a 0.7114 2.54
74a -5.7495 83a 0.6932 2.8
77a -4.7208 90a 1.2327 2.29
77a -4.7208 92a 1.5273 1.3
77a -4.7208 93a 1.5855 3.03
77a -4.7208 95a 1.6928 8.45
78a -4.7141 87a 1.0773 1.07

91 singlet∆E (eV): 5.77Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.4289 86a 0.9471 1.03
76a -5.2378 88a 1.1179 1.16
76a -5.2378 90a 1.2327 1.5
77a -4.7208 87a 1.0773 1.09
77a -4.7208 89a 1.1987 3.63
77a -4.7208 90a 1.2327 2.66
77a -4.7208 92a 1.5273 3.93
77a -4.7208 93a 1.5855 22.82
77a -4.7208 94a 1.6217 5.62
77a -4.7208 95a 1.6928 5.04

92 singlet∆E (eV): 5.77Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 83a 0.6932 1.24
71a -5.9774 85a 0.9033 1.54
71a -5.9774 86a 0.9471 1.04
72a -5.8985 88a 1.1179 1.66
73a -5.8090 82a 0.5220 2.11
73a -5.8090 83a 0.6932 3.33
73a -5.8090 86a 0.9471 1.24
73a -5.8090 88a 1.1179 1.08
74a -5.7495 82a 0.5220 2.23
74a -5.7495 83a 0.6932 2.27

93 singlet∆E (eV): 5.78Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 84a 0.7114 1.39
71a -5.9774 85a 0.9033 2.6
71a -5.9774 86a 0.9471 2.44
72a -5.8985 82a 0.5220 2.53
73a -5.8090 82a 0.5220 5.33
73a -5.8090 83a 0.6932 4.66
73a -5.8090 84a 0.7114 5.6
74a -5.7495 84a 0.7114 2.05
75a -5.4289 85a 0.9033 5.42
75a -5.4289 86a 0.9471 7.55

94 singlet∆E (eV): 5.80Osc. strength : 9.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 81a 0.2428 1.48
73a -5.8090 82a 0.5220 3.24
73a -5.8090 84a 0.7114 2.36
73a -5.8090 85a 0.9033 1.09
74a -5.7495 82a 0.5220 1.82
74a -5.7495 84a 0.7114 3.18
74a -5.7495 85a 0.9033 1.71
74a -5.7495 88a 1.1179 1.29
75a -5.4289 85a 0.9033 2.85
75a -5.4289 86a 0.9471 6.77

95 singlet∆E (eV): 5.80Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 81a 0.2428 7.18
71a -5.9774 83a 0.6932 1.58
71a -5.9774 85a 0.9033 1.16
72a -5.8985 82a 0.5220 37.16
72a -5.8985 83a 0.6932 9.13
73a -5.8090 82a 0.5220 3.45
73a -5.8090 83a 0.6932 2.46
73a -5.8090 84a 0.7114 1.72
73a -5.8090 85a 0.9033 2.22
73a -5.8090 88a 1.1179 1.07

96 singlet∆E (eV): 5.82Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 82a 0.5220 2.26
71a -5.9774 88a 1.1179 1.08
72a -5.8985 84a 0.7114 1.97
72a -5.8985 85a 0.9033 6.11
72a -5.8985 86a 0.9471 1.02
72a -5.8985 87a 1.0773 2.03
72a -5.8985 88a 1.1179 4.97
73a -5.8090 84a 0.7114 8.47
73a -5.8090 88a 1.1179 1.81
74a -5.7495 83a 0.6932 5.76

97 singlet∆E (eV): 5.83Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 81a 0.2428 1.6
71a -5.9774 88a 1.1179 2.37
72a -5.8985 82a 0.5220 2.61
72a -5.8985 84a 0.7114 4.39
72a -5.8985 85a 0.9033 1.21
72a -5.8985 86a 0.9471 1.79
72a -5.8985 87a 1.0773 1.17
72a -5.8985 88a 1.1179 4.17
73a -5.8090 82a 0.5220 4.11
73a -5.8090 83a 0.6932 12.73

98 singlet∆E (eV): 5.83Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 85a 0.9033 2.49
69a -6.2008 86a 0.9471 1.21
70a -6.0824 81a 0.2428 1.1
71a -5.9774 82a 0.5220 9.73
71a -5.9774 83a 0.6932 2.76
71a -5.9774 86a 0.9471 1.32
71a -5.9774 88a 1.1179 1.24
72a -5.8985 82a 0.5220 17.95
72a -5.8985 85a 0.9033 2.72
72a -5.8985 87a 1.0773 1.61

99 singlet∆E (eV): 5.84Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 88a 1.1179 1.02
71a -5.9774 82a 0.5220 15.09
71a -5.9774 83a 0.6932 4.06
71a -5.9774 86a 0.9471 2.02
71a -5.9774 87a 1.0773 1.28
71a -5.9774 88a 1.1179 15.14
71a -5.9774 93a 1.5855 5.32
71a -5.9774 94a 1.6217 5.38
71a -5.9774 95a 1.6928 1.16
72a -5.8985 82a 0.5220 1.52

100 singlet∆E (eV): 5.86Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 88a 1.1179 1.09
70a -6.0824 85a 0.9033 1.23
71a -5.9774 82a 0.5220 3.37
71a -5.9774 83a 0.6932 7.16
71a -5.9774 84a 0.7114 3.4
71a -5.9774 85a 0.9033 3.58
71a -5.9774 86a 0.9471 1.48
71a -5.9774 88a 1.1179 2.51
71a -5.9774 93a 1.5855 2.61
72a -5.8985 85a 0.9033 1.1

101 singlet∆E (eV): 5.87Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 82a 0.5220 37.9
71a -5.9774 84a 0.7114 3.24
71a -5.9774 85a 0.9033 2.35
71a -5.9774 87a 1.0773 1.09
71a -5.9774 88a 1.1179 2.41
71a -5.9774 93a 1.5855 1.7
72a -5.8985 81a 0.2428 1.26
72a -5.8985 84a 0.7114 7.03
73a -5.8090 82a 0.5220 1.23
74a -5.7495 83a 0.6932 1.6

102 singlet∆E (eV): 5.88Osc. strength : 1.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 85a 0.9033 1.92
70a -6.0824 82a 0.5220 3.4
71a -5.9774 82a 0.5220 1.62
71a -5.9774 84a 0.7114 2.31
71a -5.9774 88a 1.1179 1.37
72a -5.8985 83a 0.6932 2.18
72a -5.8985 84a 0.7114 18.19
72a -5.8985 88a 1.1179 1.83
73a -5.8090 81a 0.2428 1.01
73a -5.8090 83a 0.6932 2.81

103 singlet∆E (eV): 5.90Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 82a 0.5220 4.23
72a -5.8985 84a 0.7114 6.58
73a -5.8090 84a 0.7114 3.09
73a -5.8090 85a 0.9033 1.13
74a -5.7495 83a 0.6932 2.53
74a -5.7495 85a 0.9033 13.85
74a -5.7495 86a 0.9471 1.08
75a -5.4289 88a 1.1179 1.28
75a -5.4289 89a 1.1987 2.98
76a -5.2378 87a 1.0773 2.48

104 singlet∆E (eV): 5.91Osc. strength : 6.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 82a 0.5220 1.7
72a -5.8985 83a 0.6932 4.64
72a -5.8985 84a 0.7114 9.45
72a -5.8985 90a 1.2327 1.25
73a -5.8090 88a 1.1179 1.15
74a -5.7495 85a 0.9033 1.11
74a -5.7495 88a 1.1179 1.78
75a -5.4289 87a 1.0773 7.84
75a -5.4289 88a 1.1179 1.29
75a -5.4289 89a 1.1987 3.68

105 singlet∆E (eV): 5.92Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 1.61
72a -5.8985 83a 0.6932 1.01
72a -5.8985 84a 0.7114 1.51
73a -5.8090 83a 0.6932 3.99
73a -5.8090 84a 0.7114 2.23
73a -5.8090 85a 0.9033 2.02
73a -5.8090 88a 1.1179 1.79
75a -5.4289 87a 1.0773 17.63
75a -5.4289 88a 1.1179 6.62
75a -5.4289 89a 1.1987 1.1

106 singlet∆E (eV): 5.93Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 1.18
69a -6.2008 83a 0.6932 1.96
69a -6.2008 88a 1.1179 2.6
71a -5.9774 81a 0.2428 1.68
71a -5.9774 83a 0.6932 2.68
72a -5.8985 83a 0.6932 6.56
72a -5.8985 84a 0.7114 1.31
72a -5.8985 85a 0.9033 1.94
72a -5.8985 88a 1.1179 1.42
72a -5.8985 92a 1.5273 1.33

107 singlet∆E (eV): 5.93Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 88a 1.1179 1.56
70a -6.0824 81a 0.2428 1.19
70a -6.0824 84a 0.7114 1.54
71a -5.9774 81a 0.2428 1.03
72a -5.8985 83a 0.6932 13.76
73a -5.8090 83a 0.6932 2.16
73a -5.8090 88a 1.1179 2.35
74a -5.7495 84a 0.7114 2.02
74a -5.7495 85a 0.9033 2.44
74a -5.7495 88a 1.1179 1.02

108 singlet∆E (eV): 5.94Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 88a 1.1179 1.36
72a -5.8985 83a 0.6932 3.15
73a -5.8090 83a 0.6932 2.11
73a -5.8090 88a 1.1179 1.05
75a -5.4289 87a 1.0773 1.65
75a -5.4289 89a 1.1987 5.84
75a -5.4289 90a 1.2327 15.71
76a -5.2378 89a 1.1987 2.77
76a -5.2378 90a 1.2327 4.75
76a -5.2378 92a 1.5273 2.64

109 singlet∆E (eV): 5.95Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 1.48
69a -6.2008 88a 1.1179 4.67
69a -6.2008 92a 1.5273 1.3
70a -6.0824 88a 1.1179 5.02
70a -6.0824 90a 1.2327 1.28
70a -6.0824 92a 1.5273 3.31
70a -6.0824 94a 1.6217 3.33
70a -6.0824 95a 1.6928 1.67
72a -5.8985 83a 0.6932 15.25
72a -5.8985 84a 0.7114 3.32

110 singlet∆E (eV): 5.96Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 82a 0.5220 2.56
72a -5.8985 83a 0.6932 4.7
72a -5.8985 85a 0.9033 3.42
72a -5.8985 86a 0.9471 1.64
73a -5.8090 85a 0.9033 2.03
74a -5.7495 85a 0.9033 16.09
74a -5.7495 86a 0.9471 2.49
75a -5.4289 87a 1.0773 1.74
75a -5.4289 88a 1.1179 3.31
75a -5.4289 89a 1.1987 1.03

111 singlet∆E (eV): 5.97Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 7.82
69a -6.2008 94a 1.6217 1.62
70a -6.0824 82a 0.5220 18
70a -6.0824 88a 1.1179 8.64
70a -6.0824 92a 1.5273 1.35
70a -6.0824 93a 1.5855 1.3
72a -5.8985 88a 1.1179 2.08
73a -5.8090 85a 0.9033 1.85
73a -5.8090 86a 0.9471 5.37
73a -5.8090 94a 1.6217 2.49

112 singlet∆E (eV): 5.98Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 2.24
69a -6.2008 82a 0.5220 1.26
70a -6.0824 82a 0.5220 10.31
71a -5.9774 81a 0.2428 3.46
71a -5.9774 83a 0.6932 17.6
71a -5.9774 84a 0.7114 2.03
71a -5.9774 85a 0.9033 1.18
71a -5.9774 88a 1.1179 1.33
72a -5.8985 83a 0.6932 1.45
72a -5.8985 86a 0.9471 1.45

113 singlet∆E (eV): 5.98Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 1.56
70a -6.0824 82a 0.5220 5.28
70a -6.0824 88a 1.1179 2.31
71a -5.9774 83a 0.6932 2.3
72a -5.8985 84a 0.7114 3.84
72a -5.8985 85a 0.9033 3.22
73a -5.8090 83a 0.6932 1.77
73a -5.8090 84a 0.7114 1.47
75a -5.4289 87a 1.0773 7.11
75a -5.4289 88a 1.1179 1.21

114 singlet∆E (eV): 5.99Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 88a 1.1179 1.68
71a -5.9774 81a 0.2428 2.91
71a -5.9774 82a 0.5220 2.79
71a -5.9774 83a 0.6932 10.16
71a -5.9774 84a 0.7114 12.74
72a -5.8985 84a 0.7114 2.99
72a -5.8985 85a 0.9033 1.52
74a -5.7495 88a 1.1179 1.1
75a -5.4289 83a 0.6932 1.02
75a -5.4289 89a 1.1987 11.51

115 singlet∆E (eV): 6.00Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 1.75
69a -6.2008 84a 0.7114 1.03
69a -6.2008 85a 0.9033 1.07
70a -6.0824 82a 0.5220 3.39
70a -6.0824 83a 0.6932 1.77
71a -5.9774 83a 0.6932 8.3
71a -5.9774 84a 0.7114 3.81
71a -5.9774 85a 0.9033 1.95
72a -5.8985 83a 0.6932 1.32
72a -5.8985 87a 1.0773 1.15

116 singlet∆E (eV): 6.00Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 3.01
69a -6.2008 83a 0.6932 1.14
69a -6.2008 84a 0.7114 1.18
69a -6.2008 88a 1.1179 1.07
69a -6.2008 94a 1.6217 1.68
70a -6.0824 82a 0.5220 6.67
70a -6.0824 83a 0.6932 1.77
70a -6.0824 88a 1.1179 10.72
70a -6.0824 92a 1.5273 1.54
70a -6.0824 93a 1.5855 1.54

117 singlet∆E (eV): 6.01Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 84a 0.7114 1.45
74a -5.7495 85a 0.9033 1.79
74a -5.7495 86a 0.9471 1.32
76a -5.2378 89a 1.1987 1.63
76a -5.2378 91a 1.4136 7.87
76a -5.2378 92a 1.5273 5.51
77a -4.7208 96a 1.8836 1.26
78a -4.7141 96a 1.8836 11.19
79a -4.6637 95a 1.6928 3.34
79a -4.6637 96a 1.8836 8.13

118 singlet∆E (eV): 6.02Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 82a 0.5220 1.24
70a -6.0824 83a 0.6932 1.44
70a -6.0824 88a 1.1179 2.46
71a -5.9774 84a 0.7114 9.37
71a -5.9774 85a 0.9033 3.09
71a -5.9774 87a 1.0773 2.85
71a -5.9774 88a 1.1179 1.82
72a -5.8985 84a 0.7114 2.98
72a -5.8985 85a 0.9033 4.14
74a -5.7495 85a 0.9033 4.06

119 singlet∆E (eV): 6.03Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 11.63
69a -6.2008 83a 0.6932 2.33
69a -6.2008 85a 0.9033 1.17
70a -6.0824 81a 0.2428 1.22
70a -6.0824 83a 0.6932 1.38
70a -6.0824 84a 0.7114 2.37
70a -6.0824 90a 1.2327 1.27
71a -5.9774 83a 0.6932 7.9
71a -5.9774 84a 0.7114 1.68
71a -5.9774 85a 0.9033 6.02

120 singlet∆E (eV): 6.04Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 9.22
69a -6.2008 83a 0.6932 3.9
69a -6.2008 84a 0.7114 1.67
69a -6.2008 88a 1.1179 2.06
70a -6.0824 83a 0.6932 2.3
71a -5.9774 84a 0.7114 5.95
71a -5.9774 85a 0.9033 3.66
71a -5.9774 87a 1.0773 1.02
72a -5.8985 85a 0.9033 1.63
73a -5.8090 85a 0.9033 1.15

121 singlet∆E (eV): 6.04Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 81a 0.2428 1.01
69a -6.2008 82a 0.5220 10.51
70a -6.0824 81a 0.2428 1.55
70a -6.0824 82a 0.5220 3.14
70a -6.0824 83a 0.6932 2
70a -6.0824 84a 0.7114 2.05
73a -5.8090 84a 0.7114 1.32
73a -5.8090 85a 0.9033 2.94
74a -5.7495 86a 0.9471 1.71
74a -5.7495 88a 1.1179 1.66

122 singlet∆E (eV): 6.05Osc. strength : 7.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7495 86a 0.9471 1.72
74a -5.7495 89a 1.1987 1.05
75a -5.4289 89a 1.1987 1.27
75a -5.4289 90a 1.2327 3.05
75a -5.4289 91a 1.4136 19.55
76a -5.2378 92a 1.5273 1.58
76a -5.2378 93a 1.5855 3.45
76a -5.2378 96a 1.8836 1.75
77a -4.7208 92a 1.5273 1.22
77a -4.7208 93a 1.5855 1.31

123 singlet∆E (eV): 6.06Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 14.53
70a -6.0824 86a 0.9471 1.93
74a -5.7495 85a 0.9033 1.23
74a -5.7495 88a 1.1179 1.37
75a -5.4289 90a 1.2327 1.26
75a -5.4289 91a 1.4136 1.36
76a -5.2378 91a 1.4136 2.7
76a -5.2378 92a 1.5273 1.61
77a -4.7208 91a 1.4136 1.78
77a -4.7208 92a 1.5273 1.12

124 singlet∆E (eV): 6.07Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 2.39
69a -6.2008 83a 0.6932 7.63
69a -6.2008 84a 0.7114 1.99
70a -6.0824 84a 0.7114 2.58
70a -6.0824 86a 0.9471 1.22
70a -6.0824 90a 1.2327 1.04
72a -5.8985 88a 1.1179 1.17
74a -5.7495 84a 0.7114 1.2
74a -5.7495 85a 0.9033 2.27
74a -5.7495 86a 0.9471 20.44

125 singlet∆E (eV): 6.08Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 1.58
70a -6.0824 83a 0.6932 1.62
70a -6.0824 84a 0.7114 10.28
71a -5.9774 84a 0.7114 1.7
71a -5.9774 85a 0.9033 1.2
73a -5.8090 87a 1.0773 1.61
73a -5.8090 88a 1.1179 1.09
77a -4.7208 92a 1.5273 1.07
77a -4.7208 93a 1.5855 1.95
77a -4.7208 95a 1.6928 1.66

126 singlet∆E (eV): 6.09Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 82a 0.5220 1.59
70a -6.0824 83a 0.6932 20.82
70a -6.0824 84a 0.7114 6.13
72a -5.8985 85a 0.9033 1.44
73a -5.8090 86a 0.9471 1.34
74a -5.7495 87a 1.0773 1.67
74a -5.7495 88a 1.1179 1.76
75a -5.4289 88a 1.1179 6.01
75a -5.4289 89a 1.1987 1.91
75a -5.4289 90a 1.2327 4.21

127 singlet∆E (eV): 6.10Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 4.25
70a -6.0824 84a 0.7114 6.64
72a -5.8985 88a 1.1179 1.15
73a -5.8090 87a 1.0773 4.72
74a -5.7495 84a 0.7114 4.96
74a -5.7495 85a 0.9033 10.95
74a -5.7495 86a 0.9471 23.39
74a -5.7495 89a 1.1987 1.13
75a -5.4289 91a 1.4136 4.44
78a -4.7141 96a 1.8836 1.39

128 singlet∆E (eV): 6.13Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.7495 86a 0.9471 2.93
75a -5.4289 93a 1.5855 2.27
75a -5.4289 94a 1.6217 1.16
76a -5.2378 91a 1.4136 7.81
76a -5.2378 94a 1.6217 4.32
76a -5.2378 95a 1.6928 6.15
77a -4.7208 96a 1.8836 2.11
79a -4.6637 96a 1.8836 1.27
79a -4.6637 98a 2.1198 40.27
80a -4.2747 99a 2.2354 1.91

129 singlet∆E (eV): 6.13Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 1.7
69a -6.2008 83a 0.6932 1.78
69a -6.2008 88a 1.1179 1.07
70a -6.0824 83a 0.6932 2.65
70a -6.0824 84a 0.7114 1.58
73a -5.8090 83a 0.6932 1.4
73a -5.8090 87a 1.0773 2.76
75a -5.4289 89a 1.1987 1.51
75a -5.4289 90a 1.2327 3.77
75a -5.4289 91a 1.4136 28.27

130 singlet∆E (eV): 6.14Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 1.65
69a -6.2008 83a 0.6932 1.48
69a -6.2008 84a 0.7114 1.15
70a -6.0824 82a 0.5220 5.83
70a -6.0824 84a 0.7114 4.14
70a -6.0824 85a 0.9033 1.26
72a -5.8985 88a 1.1179 1.57
73a -5.8090 83a 0.6932 1.03
73a -5.8090 85a 0.9033 6.06
73a -5.8090 86a 0.9471 34.73

131 singlet∆E (eV): 6.16Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 4.3
70a -6.0824 84a 0.7114 9.76
70a -6.0824 85a 0.9033 2.33
72a -5.8985 85a 0.9033 1.19
72a -5.8985 87a 1.0773 1.38
73a -5.8090 85a 0.9033 2.24
74a -5.7495 86a 0.9471 1.27
74a -5.7495 87a 1.0773 2.97
76a -5.2378 92a 1.5273 6.08
76a -5.2378 93a 1.5855 1.47

132 singlet∆E (eV): 6.16Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 84a 0.7114 1.09
70a -6.0824 83a 0.6932 2.03
70a -6.0824 84a 0.7114 3.54
72a -5.8985 83a 0.6932 1.56
72a -5.8985 86a 0.9471 1.23
73a -5.8090 85a 0.9033 2.82
74a -5.7495 87a 1.0773 6.4
76a -5.2378 92a 1.5273 10.86
76a -5.2378 93a 1.5855 1.05
77a -4.7208 97a 2.0302 5.42

133 singlet∆E (eV): 6.17Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 7.1
69a -6.2008 84a 0.7114 2.18
69a -6.2008 87a 1.0773 1.88
70a -6.0824 83a 0.6932 14.73
70a -6.0824 84a 0.7114 6.56
70a -6.0824 85a 0.9033 5.92
73a -5.8090 86a 0.9471 2.99
73a -5.8090 87a 1.0773 1.78
73a -5.8090 90a 1.2327 1.33
74a -5.7495 86a 0.9471 2.2

134 singlet∆E (eV): 6.17Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.7208 91a 1.4136 2.5
77a -4.7208 94a 1.6217 2.31
77a -4.7208 95a 1.6928 1.24
77a -4.7208 97a 2.0302 7.89
77a -4.7208 98a 2.1198 44.32
77a -4.7208 101a 2.3531 1.3
78a -4.7141 97a 2.0302 2.55
78a -4.7141 98a 2.1198 16.27
80a -4.2747 102a 2.6389 2.79

135 singlet∆E (eV): 6.18Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 2.36
69a -6.2008 84a 0.7114 9.67
70a -6.0824 87a 1.0773 1.48
73a -5.8090 85a 0.9033 1.77
73a -5.8090 86a 0.9471 1.64
73a -5.8090 89a 1.1987 1
74a -5.7495 85a 0.9033 2.31
74a -5.7495 86a 0.9471 1.75
74a -5.7495 87a 1.0773 24.63
74a -5.7495 89a 1.1987 7.44

136 singlet∆E (eV): 6.19Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 4.19
70a -6.0824 83a 0.6932 2.6
72a -5.8985 86a 0.9471 1.69
73a -5.8090 86a 0.9471 1.01
74a -5.7495 88a 1.1179 2.88
74a -5.7495 90a 1.2327 1.32
75a -5.4289 89a 1.1987 1.97
75a -5.4289 90a 1.2327 1.84
75a -5.4289 91a 1.4136 5.03
75a -5.4289 94a 1.6217 1.88

137 singlet∆E (eV): 6.20Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 1.25
69a -6.2008 84a 0.7114 8.15
70a -6.0824 82a 0.5220 1.6
70a -6.0824 83a 0.6932 10.1
70a -6.0824 84a 0.7114 2.89
70a -6.0824 88a 1.1179 1.24
72a -5.8985 86a 0.9471 1.09
72a -5.8985 88a 1.1179 2.78
73a -5.8090 86a 0.9471 4.49
74a -5.7495 88a 1.1179 10.41

138 singlet∆E (eV): 6.22Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 2.46
72a -5.8985 84a 0.7114 1.11
72a -5.8985 85a 0.9033 7.65
72a -5.8985 86a 0.9471 16.24
72a -5.8985 87a 1.0773 1.98
73a -5.8090 87a 1.0773 2.61
73a -5.8090 89a 1.1987 2.06
73a -5.8090 90a 1.2327 2.2
74a -5.7495 87a 1.0773 11.22
74a -5.7495 89a 1.1987 3.08

139 singlet∆E (eV): 6.23Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 3.15
73a -5.8090 85a 0.9033 2.93
73a -5.8090 90a 1.2327 1.17
74a -5.7495 89a 1.1987 1.14
74a -5.7495 90a 1.2327 3.07
75a -5.4289 92a 1.5273 7.08
75a -5.4289 93a 1.5855 7.32
76a -5.2378 91a 1.4136 2.79
76a -5.2378 92a 1.5273 1.01
76a -5.2378 95a 1.6928 30.84

140 singlet∆E (eV): 6.23Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 3.93
69a -6.2008 84a 0.7114 7.55
69a -6.2008 85a 0.9033 4
70a -6.0824 82a 0.5220 1.28
70a -6.0824 84a 0.7114 1.93
70a -6.0824 85a 0.9033 2.45
70a -6.0824 87a 1.0773 3.02
72a -5.8985 85a 0.9033 1.38
72a -5.8985 86a 0.9471 8.6
73a -5.8090 87a 1.0773 6.26

141 singlet∆E (eV): 6.24Osc. strength : 5.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 6.74
69a -6.2008 84a 0.7114 5.8
69a -6.2008 85a 0.9033 2.43
69a -6.2008 88a 1.1179 1.08
70a -6.0824 87a 1.0773 1.54
72a -5.8985 85a 0.9033 1.67
72a -5.8985 86a 0.9471 8.38
72a -5.8985 87a 1.0773 3.72
73a -5.8090 83a 0.6932 1.22
73a -5.8090 88a 1.1179 2.68

142 singlet∆E (eV): 6.26Osc. strength : 5.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 84a 0.7114 10.76
69a -6.2008 85a 0.9033 1.56
70a -6.0824 83a 0.6932 1.29
70a -6.0824 84a 0.7114 2.79
72a -5.8985 85a 0.9033 2.54
72a -5.8985 86a 0.9471 2.95
73a -5.8090 86a 0.9471 4.05
73a -5.8090 87a 1.0773 2.18
73a -5.8090 88a 1.1179 1.14
74a -5.7495 87a 1.0773 5.03

143 singlet∆E (eV): 6.27Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 1.75
69a -6.2008 83a 0.6932 6.87
69a -6.2008 84a 0.7114 4.82
69a -6.2008 87a 1.0773 1.01
69a -6.2008 88a 1.1179 1.49
70a -6.0824 86a 0.9471 3.65
71a -5.9774 85a 0.9033 1.78
72a -5.8985 86a 0.9471 8.43
72a -5.8985 88a 1.1179 3.39
72a -5.8985 90a 1.2327 1.21

144 singlet∆E (eV): 6.27Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 85a 0.9033 1
73a -5.8090 85a 0.9033 1.12
73a -5.8090 87a 1.0773 2.48
74a -5.7495 86a 0.9471 1.42
74a -5.7495 89a 1.1987 23.28
74a -5.7495 90a 1.2327 7.05
74a -5.7495 91a 1.4136 4.4
74a -5.7495 92a 1.5273 1.27
75a -5.4289 94a 1.6217 2.39
76a -5.2378 92a 1.5273 1.82

145 singlet∆E (eV): 6.28Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 1.81
73a -5.8090 87a 1.0773 2.49
74a -5.7495 89a 1.1987 1.16
74a -5.7495 90a 1.2327 11.12
75a -5.4289 92a 1.5273 1.5
75a -5.4289 93a 1.5855 1.03
76a -5.2378 92a 1.5273 1.07
76a -5.2378 93a 1.5855 4.01
76a -5.2378 94a 1.6217 1.43
77a -4.7208 98a 2.1198 4.51

146 singlet∆E (eV): 6.29Osc. strength : 9.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 84a 0.7114 1.33
72a -5.8985 87a 1.0773 1.22
73a -5.8090 85a 0.9033 2.04
73a -5.8090 87a 1.0773 2.31
74a -5.7495 88a 1.1179 1.1
74a -5.7495 89a 1.1987 3.68
74a -5.7495 90a 1.2327 7.47
75a -5.4289 92a 1.5273 1.92
76a -5.2378 92a 1.5273 1.22
77a -4.7208 94a 1.6217 1.05

147 singlet∆E (eV): 6.29Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 4.69
69a -6.2008 84a 0.7114 3.53
71a -5.9774 86a 0.9471 2.61
72a -5.8985 88a 1.1179 3.86
73a -5.8090 85a 0.9033 2.33
73a -5.8090 90a 1.2327 7.08
73a -5.8090 91a 1.4136 1.23
74a -5.7495 88a 1.1179 2
74a -5.7495 89a 1.1987 3.4
74a -5.7495 90a 1.2327 7.92

148 singlet∆E (eV): 6.30Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 2.93
70a -6.0824 84a 0.7114 1
70a -6.0824 85a 0.9033 1.45
72a -5.8985 86a 0.9471 3.03
72a -5.8985 87a 1.0773 1.29
72a -5.8985 88a 1.1179 1.76
72a -5.8985 89a 1.1987 1.31
72a -5.8985 90a 1.2327 1.7
73a -5.8090 86a 0.9471 2.45
73a -5.8090 87a 1.0773 14.28

149 singlet∆E (eV): 6.30Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 86a 0.9471 1.29
71a -5.9774 83a 0.6932 1.19
71a -5.9774 85a 0.9033 6.03
71a -5.9774 86a 0.9471 22.96
71a -5.9774 87a 1.0773 1.18
71a -5.9774 89a 1.1987 1.28
72a -5.8985 87a 1.0773 2.52
72a -5.8985 88a 1.1179 2.14
72a -5.8985 90a 1.2327 1.46
73a -5.8090 89a 1.1987 9.92

150 singlet∆E (eV): 6.31Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 1.32
69a -6.2008 84a 0.7114 1.04
70a -6.0824 85a 0.9033 1.67
70a -6.0824 86a 0.9471 1.14
71a -5.9774 85a 0.9033 2.88
71a -5.9774 86a 0.9471 1.97
72a -5.8985 86a 0.9471 1.15
72a -5.8985 87a 1.0773 2.44
73a -5.8090 86a 0.9471 2.2
73a -5.8090 87a 1.0773 14.58

151 singlet∆E (eV): 6.31Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 2.08
71a -5.9774 83a 0.6932 1.09
71a -5.9774 85a 0.9033 3.55
71a -5.9774 86a 0.9471 20.38
71a -5.9774 87a 1.0773 1.17
71a -5.9774 89a 1.1987 1.22
72a -5.8985 85a 0.9033 1.89
72a -5.8985 89a 1.1987 4.26
73a -5.8090 85a 0.9033 3.4
73a -5.8090 89a 1.1987 9.56

152 singlet∆E (eV): 6.33Osc. strength : 4.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 84a 0.7114 1.16
70a -6.0824 86a 0.9471 4.81
71a -5.9774 86a 0.9471 1.19
72a -5.8985 87a 1.0773 6.3
72a -5.8985 88a 1.1179 4.2
72a -5.8985 90a 1.2327 1.07
73a -5.8090 89a 1.1987 5.67
73a -5.8090 90a 1.2327 8.85
74a -5.7495 85a 0.9033 1.26
74a -5.7495 87a 1.0773 2.97

153 singlet∆E (eV): 6.33Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 88a 1.1179 1.84
71a -5.9774 86a 0.9471 2.87
72a -5.8985 87a 1.0773 1.32
72a -5.8985 90a 1.2327 1.52
73a -5.8090 88a 1.1179 2.47
73a -5.8090 90a 1.2327 2.37
74a -5.7495 90a 1.2327 4.71
75a -5.4289 92a 1.5273 3.97
75a -5.4289 93a 1.5855 6.01
75a -5.4289 94a 1.6217 21.97

154 singlet∆E (eV): 6.34Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 1.15
71a -5.9774 86a 0.9471 1.82
71a -5.9774 88a 1.1179 1.26
72a -5.8985 90a 1.2327 1.43
73a -5.8090 88a 1.1179 4.26
73a -5.8090 89a 1.1987 4
73a -5.8090 90a 1.2327 3.49
73a -5.8090 91a 1.4136 1.16
75a -5.4289 92a 1.5273 1.33
75a -5.4289 93a 1.5855 5.83

155 singlet∆E (eV): 6.35Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 2.34
69a -6.2008 85a 0.9033 1.27
69a -6.2008 88a 1.1179 1.37
69a -6.2008 89a 1.1987 1.08
70a -6.0824 85a 0.9033 1.73
70a -6.0824 86a 0.9471 3.98
70a -6.0824 87a 1.0773 1.23
71a -5.9774 85a 0.9033 3.14
71a -5.9774 86a 0.9471 1.42
71a -5.9774 87a 1.0773 1.07

156 singlet∆E (eV): 6.36Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 86a 0.9471 1.68
72a -5.8985 87a 1.0773 1.71
73a -5.8090 89a 1.1987 1.73
73a -5.8090 90a 1.2327 2.27
74a -5.7495 91a 1.4136 1.11
75a -5.4289 92a 1.5273 5.75
75a -5.4289 93a 1.5855 1.13
75a -5.4289 94a 1.6217 2.29
76a -5.2378 94a 1.6217 1.23
77a -4.7208 99a 2.2354 6.32

157 singlet∆E (eV): 6.36Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 87a 1.0773 2.36
70a -6.0824 86a 0.9471 2.77
71a -5.9774 85a 0.9033 19.08
71a -5.9774 87a 1.0773 11.91
71a -5.9774 88a 1.1179 1.28
71a -5.9774 89a 1.1987 10.53
71a -5.9774 94a 1.6217 1.31
72a -5.8985 87a 1.0773 1.22
72a -5.8985 89a 1.1987 9.69
72a -5.8985 90a 1.2327 2.78

158 singlet∆E (eV): 6.37Osc. strength : 9.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 86a 0.9471 1.53
71a -5.9774 83a 0.6932 1.79
71a -5.9774 85a 0.9033 1.35
71a -5.9774 86a 0.9471 1.77
71a -5.9774 87a 1.0773 1.62
71a -5.9774 88a 1.1179 2.43
71a -5.9774 89a 1.1987 9.23
72a -5.8985 85a 0.9033 3.68
72a -5.8985 87a 1.0773 1.69
72a -5.8985 90a 1.2327 6.04

159 singlet∆E (eV): 6.38Osc. strength : 7.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 85a 0.9033 5.69
70a -6.0824 84a 0.7114 1.23
70a -6.0824 85a 0.9033 1.74
70a -6.0824 86a 0.9471 1.47
70a -6.0824 88a 1.1179 1.14
70a -6.0824 89a 1.1987 1.13
71a -5.9774 87a 1.0773 11.35
71a -5.9774 89a 1.1987 3.5
71a -5.9774 90a 1.2327 2.72
72a -5.8985 85a 0.9033 3.3

160 singlet∆E (eV): 6.39Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 85a 0.9033 3.2
70a -6.0824 86a 0.9471 2.56
71a -5.9774 87a 1.0773 2.19
71a -5.9774 89a 1.1987 2
72a -5.8985 85a 0.9033 1.28
72a -5.8985 87a 1.0773 5.75
72a -5.8985 90a 1.2327 1.66
73a -5.8090 89a 1.1987 1.29
75a -5.4289 92a 1.5273 1.49
75a -5.4289 93a 1.5855 3.6

161 singlet∆E (eV): 6.41Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 84a 0.7114 1.04
69a -6.2008 88a 1.1179 1.13
70a -6.0824 83a 0.6932 1.5
70a -6.0824 86a 0.9471 6.93
71a -5.9774 87a 1.0773 4.19
71a -5.9774 88a 1.1179 2.22
72a -5.8985 86a 0.9471 3.7
72a -5.8985 87a 1.0773 5.26
72a -5.8985 88a 1.1179 3.89
72a -5.8985 89a 1.1987 8.25

162 singlet∆E (eV): 6.41Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 88a 1.1179 1.95
70a -6.0824 85a 0.9033 7.99
70a -6.0824 86a 0.9471 8.78
71a -5.9774 86a 0.9471 1.33
71a -5.9774 89a 1.1987 2.52
72a -5.8985 89a 1.1987 1.18
73a -5.8090 82a 0.5220 1.31
73a -5.8090 88a 1.1179 1.91
73a -5.8090 89a 1.1987 13.79
74a -5.7495 90a 1.2327 1.8

163 singlet∆E (eV): 6.42Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 86a 0.9471 2.04
70a -6.0824 86a 0.9471 1.01
71a -5.9774 86a 0.9471 1.23
71a -5.9774 87a 1.0773 2.03
72a -5.8985 87a 1.0773 2.65
72a -5.8985 89a 1.1987 2.12
74a -5.7495 89a 1.1987 1.2
74a -5.7495 90a 1.2327 2.13
74a -5.7495 91a 1.4136 37.14
74a -5.7495 92a 1.5273 2.59

164 singlet∆E (eV): 6.43Osc. strength : 5.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 86a 0.9471 2.82
70a -6.0824 88a 1.1179 1.31
70a -6.0824 89a 1.1987 1.34
71a -5.9774 86a 0.9471 1.06
72a -5.8985 88a 1.1179 2.67
72a -5.8985 89a 1.1987 4.95
72a -5.8985 90a 1.2327 12.93
72a -5.8985 91a 1.4136 4.87
73a -5.8090 85a 0.9033 1.04
73a -5.8090 89a 1.1987 1.07

165 singlet∆E (eV): 6.45Osc. strength : 6.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 83a 0.6932 1.77
69a -6.2008 84a 0.7114 1.29
69a -6.2008 85a 0.9033 1.1
69a -6.2008 86a 0.9471 2.83
70a -6.0824 86a 0.9471 3.67
70a -6.0824 87a 1.0773 1.31
71a -5.9774 84a 0.7114 1.21
71a -5.9774 86a 0.9471 3.88
71a -5.9774 87a 1.0773 7.55
71a -5.9774 89a 1.1987 2.13

166 singlet∆E (eV): 6.46Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 82a 0.5220 1.14
70a -6.0824 83a 0.6932 1.27
70a -6.0824 84a 0.7114 1.88
70a -6.0824 85a 0.9033 2.44
70a -6.0824 86a 0.9471 6.27
73a -5.8090 87a 1.0773 5.86
73a -5.8090 89a 1.1987 3.45
73a -5.8090 90a 1.2327 2.89
73a -5.8090 91a 1.4136 1.56
73a -5.8090 92a 1.5273 1.09

167 singlet∆E (eV): 6.47Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 83a 0.6932 1.31
72a -5.8985 89a 1.1987 1.29
73a -5.8090 90a 1.2327 2.03
73a -5.8090 91a 1.4136 26.98
77a -4.7208 97a 2.0302 1.26
77a -4.7208 100a 2.2671 13.18
77a -4.7208 101a 2.3531 8.77
78a -4.7141 98a 2.1198 1.62
78a -4.7141 99a 2.2354 3.42
78a -4.7141 101a 2.3531 1.8

168 singlet∆E (eV): 6.47Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 86a 0.9471 1.21
71a -5.9774 87a 1.0773 12.54
71a -5.9774 88a 1.1179 1.96
71a -5.9774 89a 1.1987 9.27
71a -5.9774 90a 1.2327 1.54
73a -5.8090 91a 1.4136 4.84
75a -5.4289 93a 1.5855 1.88
75a -5.4289 94a 1.6217 2.12
75a -5.4289 95a 1.6928 5.28
75a -5.4289 96a 1.8836 1.63

169 singlet∆E (eV): 6.48Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -5.8985 90a 1.2327 3.39
72a -5.8985 91a 1.4136 1.15
73a -5.8090 91a 1.4136 12.36
74a -5.7495 92a 1.5273 3.54
75a -5.4289 95a 1.6928 2.09
76a -5.2378 96a 1.8836 3.45
77a -4.7208 97a 2.0302 1.99
77a -4.7208 98a 2.1198 2.48
77a -4.7208 100a 2.2671 24.3
77a -4.7208 101a 2.3531 2.58

170 singlet∆E (eV): 6.48Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 84a 0.7114 2.33
69a -6.2008 85a 0.9033 7.45
69a -6.2008 86a 0.9471 23.97
70a -6.0824 84a 0.7114 1.3
70a -6.0824 87a 1.0773 9.19
70a -6.0824 88a 1.1179 1.18
70a -6.0824 89a 1.1987 3.62
71a -5.9774 87a 1.0773 1.66
71a -5.9774 89a 1.1987 1.48
72a -5.8985 87a 1.0773 2.41

171 singlet∆E (eV): 6.49Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1020 81a 0.2428 1.5
70a -6.0824 85a 0.9033 1.15
70a -6.0824 86a 0.9471 1.73
71a -5.9774 87a 1.0773 4.39
71a -5.9774 88a 1.1179 1.24
71a -5.9774 89a 1.1987 8.39
71a -5.9774 90a 1.2327 1.46
72a -5.8985 84a 0.7114 1.1
72a -5.8985 87a 1.0773 3.57
72a -5.8985 89a 1.1987 11.22

172 singlet∆E (eV): 6.50Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -5.8090 91a 1.4136 3.99
74a -5.7495 91a 1.4136 3.1
76a -5.2378 96a 1.8836 2.98
77a -4.7208 98a 2.1198 1.16
77a -4.7208 99a 2.2354 2.87
77a -4.7208 100a 2.2671 6.73
77a -4.7208 101a 2.3531 10.1
78a -4.7141 98a 2.1198 5.39
78a -4.7141 99a 2.2354 2.78
78a -4.7141 100a 2.2671 1.97

173 singlet∆E (eV): 6.51Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 85a 0.9033 1.01
69a -6.2008 86a 0.9471 1.49
70a -6.0824 90a 1.2327 1.1
72a -5.8985 89a 1.1987 4.28
72a -5.8985 91a 1.4136 1.69
73a -5.8090 91a 1.4136 2.78
74a -5.7495 88a 1.1179 1.18
74a -5.7495 92a 1.5273 1.09
74a -5.7495 93a 1.5855 2.76
74a -5.7495 94a 1.6217 3.19

174 singlet∆E (eV): 6.52Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 87a 1.0773 1.25
69a -6.2008 88a 1.1179 2.93
70a -6.0824 85a 0.9033 2.51
71a -5.9774 90a 1.2327 1.34
72a -5.8985 89a 1.1987 1.86
72a -5.8985 90a 1.2327 5.65
73a -5.8090 90a 1.2327 1.54
73a -5.8090 92a 1.5273 1.46
74a -5.7495 91a 1.4136 1.34
74a -5.7495 92a 1.5273 11

175 singlet∆E (eV): 6.53Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1020 81a 0.2428 1.34
69a -6.2008 88a 1.1179 1.62
70a -6.0824 87a 1.0773 2.18
71a -5.9774 87a 1.0773 1.27
71a -5.9774 88a 1.1179 1.33
71a -5.9774 89a 1.1987 1.67
72a -5.8985 88a 1.1179 1.16
72a -5.8985 90a 1.2327 3.24
72a -5.8985 92a 1.5273 2.8
73a -5.8090 90a 1.2327 3.44

176 singlet∆E (eV): 6.54Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 84a 0.7114 2.11
71a -5.9774 87a 1.0773 6.38
71a -5.9774 88a 1.1179 2.56
71a -5.9774 90a 1.2327 30.51
71a -5.9774 91a 1.4136 2.17
71a -5.9774 93a 1.5855 1.74
74a -5.7495 91a 1.4136 1.35
74a -5.7495 92a 1.5273 1.49
74a -5.7495 94a 1.6217 2.73
74a -5.7495 95a 1.6928 1.61

177 singlet∆E (eV): 6.55Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -5.9774 84a 0.7114 1.28
71a -5.9774 87a 1.0773 1.14
71a -5.9774 90a 1.2327 24.31
71a -5.9774 91a 1.4136 1.11
71a -5.9774 93a 1.5855 1.44
72a -5.8985 91a 1.4136 1.68
73a -5.8090 91a 1.4136 1.48
74a -5.7495 91a 1.4136 3.87
76a -5.2378 96a 1.8836 11.45
79a -4.6637 101a 2.3531 9.39

178 singlet∆E (eV): 6.56Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1020 81a 0.2428 1.67
69a -6.2008 83a 0.6932 2.29
69a -6.2008 85a 0.9033 2.09
69a -6.2008 88a 1.1179 1.46
69a -6.2008 89a 1.1987 2.15
70a -6.0824 85a 0.9033 1.15
70a -6.0824 87a 1.0773 4.81
70a -6.0824 88a 1.1179 1.61
70a -6.0824 90a 1.2327 10.06
71a -5.9774 89a 1.1987 1.17

179 singlet∆E (eV): 6.56Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1020 81a 0.2428 5.25
69a -6.2008 89a 1.1987 1.19
69a -6.2008 90a 1.2327 1.21
73a -5.8090 92a 1.5273 3.4
73a -5.8090 94a 1.6217 1.9
73a -5.8090 95a 1.6928 1.64
74a -5.7495 91a 1.4136 2.35
74a -5.7495 93a 1.5855 2.14
75a -5.4289 92a 1.5273 1.11
75a -5.4289 94a 1.6217 1.06

180 singlet∆E (eV): 6.57Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 82a 0.5220 1.85
68a -7.1020 81a 0.2428 12.22
69a -6.2008 83a 0.6932 1.44
69a -6.2008 85a 0.9033 1.95
69a -6.2008 86a 0.9471 1.98
69a -6.2008 88a 1.1179 4.66
69a -6.2008 90a 1.2327 3.37
70a -6.0824 83a 0.6932 1.17
70a -6.0824 85a 0.9033 1.45
70a -6.0824 90a 1.2327 6.8

181 singlet∆E (eV): 6.58Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1020 85a 0.9033 1.02
69a -6.2008 85a 0.9033 17.7
69a -6.2008 86a 0.9471 5.21
69a -6.2008 87a 1.0773 1.77
69a -6.2008 89a 1.1987 2.31
70a -6.0824 85a 0.9033 1.15
70a -6.0824 87a 1.0773 13.21
70a -6.0824 88a 1.1179 2.88
70a -6.0824 89a 1.1987 17.22
71a -5.9774 88a 1.1179 2.68

182 singlet∆E (eV): 6.59Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1020 81a 0.2428 4.07
69a -6.2008 83a 0.6932 1.22
69a -6.2008 84a 0.7114 1.55
69a -6.2008 85a 0.9033 1.51
69a -6.2008 86a 0.9471 3.16
69a -6.2008 90a 1.2327 1.22
69a -6.2008 91a 1.4136 1.16
70a -6.0824 82a 0.5220 1.19
70a -6.0824 87a 1.0773 9.64
70a -6.0824 88a 1.1179 6.91

183 singlet∆E (eV): 6.59Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 89a 1.1987 2.93
71a -5.9774 88a 1.1179 7.16
71a -5.9774 89a 1.1987 2.84
71a -5.9774 93a 1.5855 2.48
71a -5.9774 94a 1.6217 5.86
71a -5.9774 95a 1.6928 2.82
72a -5.8985 88a 1.1179 1.09
72a -5.8985 91a 1.4136 1.72
73a -5.8090 95a 1.6928 1.02
75a -5.4289 96a 1.8836 8.68

184 singlet∆E (eV): 6.59Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.0824 90a 1.2327 2.39
71a -5.9774 88a 1.1179 10.9
71a -5.9774 89a 1.1987 7.63
71a -5.9774 91a 1.4136 3.41
71a -5.9774 93a 1.5855 4.15
71a -5.9774 94a 1.6217 3.82
71a -5.9774 95a 1.6928 3.86
72a -5.8985 91a 1.4136 27.25
72a -5.8985 94a 1.6217 3.04
72a -5.8985 95a 1.6928 3.38

185 singlet∆E (eV): 6.60Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 84a 0.7114 5.08
69a -6.2008 85a 0.9033 3
69a -6.2008 86a 0.9471 11.31
69a -6.2008 87a 1.0773 1.51
70a -6.0824 82a 0.5220 2.19
70a -6.0824 87a 1.0773 10.14
70a -6.0824 88a 1.1179 3.16
70a -6.0824 89a 1.1987 9.7
70a -6.0824 90a 1.2327 2.1
71a -5.9774 88a 1.1179 1.17

186 singlet∆E (eV): 6.61Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 1.12
68a -7.1020 81a 0.2428 14.95
69a -6.2008 87a 1.0773 1.11
70a -6.0824 86a 0.9471 1.01
70a -6.0824 89a 1.1987 1.13
71a -5.9774 89a 1.1987 1.14
71a -5.9774 91a 1.4136 12.19
73a -5.8090 92a 1.5273 3.78
73a -5.8090 93a 1.5855 1.37
73a -5.8090 94a 1.6217 2.7

187 singlet∆E (eV): 6.62Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 2
69a -6.2008 87a 1.0773 1.9
70a -6.0824 89a 1.1987 1.62
71a -5.9774 91a 1.4136 18.06
71a -5.9774 95a 1.6928 1.54
72a -5.8985 91a 1.4136 10.87
72a -5.8985 95a 1.6928 1.17
73a -5.8090 92a 1.5273 6.93
74a -5.7495 93a 1.5855 1.51
75a -5.4289 96a 1.8836 4.06

188 singlet∆E (eV): 6.62Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 85a 0.9033 1.14
69a -6.2008 86a 0.9471 1.47
69a -6.2008 87a 1.0773 18.27
69a -6.2008 89a 1.1987 12.7
69a -6.2008 90a 1.2327 5.61
70a -6.0824 85a 0.9033 9.63
70a -6.0824 86a 0.9471 5.8
70a -6.0824 87a 1.0773 1.81
70a -6.0824 94a 1.6217 1.06
71a -5.9774 90a 1.2327 1.11

189 singlet∆E (eV): 6.63Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1020 81a 0.2428 2.66
69a -6.2008 85a 0.9033 1.72
69a -6.2008 87a 1.0773 1.82
70a -6.0824 88a 1.1179 1.37
70a -6.0824 89a 1.1987 4.35
71a -5.9774 91a 1.4136 6.45
72a -5.8985 92a 1.5273 3.37
73a -5.8090 92a 1.5273 4.54
73a -5.8090 93a 1.5855 1.67
73a -5.8090 94a 1.6217 3.86

190 singlet∆E (eV): 6.64Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 1.22
68a -7.1020 81a 0.2428 3.11
69a -6.2008 82a 0.5220 1.06
69a -6.2008 87a 1.0773 3.55
69a -6.2008 88a 1.1179 7.16
70a -6.0824 89a 1.1987 1.6
70a -6.0824 90a 1.2327 2.07
70a -6.0824 91a 1.4136 3.31
71a -5.9774 90a 1.2327 1.05
71a -5.9774 94a 1.6217 2.14

191 singlet∆E (eV): 6.66Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 2.29
68a -7.1020 81a 0.2428 5.46
69a -6.2008 86a 0.9471 1.31
69a -6.2008 87a 1.0773 1.43
69a -6.2008 89a 1.1987 1.5
70a -6.0824 87a 1.0773 1.31
70a -6.0824 89a 1.1987 1.06
70a -6.0824 90a 1.2327 2.31
70a -6.0824 91a 1.4136 2.4
71a -5.9774 90a 1.2327 1.59

192 singlet∆E (eV): 6.66Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1020 81a 0.2428 5.8
69a -6.2008 90a 1.2327 1.69
72a -5.8985 92a 1.5273 1.19
73a -5.8090 93a 1.5855 1.82
74a -5.7495 92a 1.5273 2.09
74a -5.7495 93a 1.5855 2.37
74a -5.7495 95a 1.6928 1.29
76a -5.2378 98a 2.1198 1.79
77a -4.7208 99a 2.2354 2.21
77a -4.7208 102a 2.6389 6.11

193 singlet∆E (eV): 6.67Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.1020 81a 0.2428 7.17
69a -6.2008 90a 1.2327 3.88
72a -5.8985 92a 1.5273 1.64
72a -5.8985 93a 1.5855 1.95
73a -5.8090 94a 1.6217 4.58
74a -5.7495 93a 1.5855 2.58
74a -5.7495 95a 1.6928 3.12
75a -5.4289 96a 1.8836 3.26
76a -5.2378 97a 2.0302 1.96
76a -5.2378 98a 2.1198 1.48

194 singlet∆E (eV): 6.67Osc. strength : 7.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 2.3
68a -7.1020 81a 0.2428 9.89
69a -6.2008 87a 1.0773 1.68
69a -6.2008 89a 1.1987 2.32
69a -6.2008 90a 1.2327 2.68
70a -6.0824 87a 1.0773 1.25
71a -5.9774 91a 1.4136 1.26
72a -5.8985 93a 1.5855 1.11
73a -5.8090 94a 1.6217 7
73a -5.8090 95a 1.6928 1.06

195 singlet∆E (eV): 6.68Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 3.27
69a -6.2008 89a 1.1987 1.38
70a -6.0824 91a 1.4136 3.79
71a -5.9774 91a 1.4136 1.07
72a -5.8985 91a 1.4136 1.84
72a -5.8985 92a 1.5273 1.02
73a -5.8090 92a 1.5273 2.18
74a -5.7495 92a 1.5273 1.12
74a -5.7495 93a 1.5855 1.8
74a -5.7495 95a 1.6928 1.45

196 singlet∆E (eV): 6.68Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 5.54
68a -7.1020 82a 0.5220 1.84
69a -6.2008 87a 1.0773 10.42
69a -6.2008 88a 1.1179 4.88
69a -6.2008 89a 1.1987 2
69a -6.2008 90a 1.2327 1.89
70a -6.0824 91a 1.4136 1.47
71a -5.9774 94a 1.6217 1.48
72a -5.8985 93a 1.5855 1.43
73a -5.8090 92a 1.5273 9.76

197 singlet∆E (eV): 6.69Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 1.29
67a -7.2285 85a 0.9033 1.08
69a -6.2008 82a 0.5220 1.31
69a -6.2008 87a 1.0773 11.01
69a -6.2008 89a 1.1987 11.6
70a -6.0824 89a 1.1987 1.83
70a -6.0824 90a 1.2327 1.94
70a -6.0824 95a 1.6928 3.09
73a -5.8090 92a 1.5273 4.47
73a -5.8090 93a 1.5855 1.41

198 singlet∆E (eV): 6.70Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 12.69
68a -7.1020 82a 0.5220 3.87
69a -6.2008 87a 1.0773 2.37
69a -6.2008 89a 1.1987 1.18
69a -6.2008 90a 1.2327 6.73
70a -6.0824 88a 1.1179 4.17
70a -6.0824 90a 1.2327 3.57
71a -5.9774 89a 1.1987 1.18
71a -5.9774 90a 1.2327 1.2
71a -5.9774 91a 1.4136 6.06

199 singlet∆E (eV): 6.71Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.2008 89a 1.1987 2.44
69a -6.2008 90a 1.2327 1.95
70a -6.0824 89a 1.1987 2.11
70a -6.0824 91a 1.4136 2.51
72a -5.8985 90a 1.2327 1.04
72a -5.8985 91a 1.4136 1.38
72a -5.8985 92a 1.5273 1.2
72a -5.8985 93a 1.5855 1.85
73a -5.8090 93a 1.5855 1.43
74a -5.7495 92a 1.5273 3.47

200 singlet∆E (eV): 6.71Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.2285 81a 0.2428 3.68
69a -6.2008 90a 1.2327 1.85
70a -6.0824 90a 1.2327 1.72
71a -5.9774 92a 1.5273 1
73a -5.8090 93a 1.5855 1.93
73a -5.8090 94a 1.6217 2.36
73a -5.8090 95a 1.6928 1.57
74a -5.7495 92a 1.5273 2.55
74a -5.7495 93a 1.5855 4.06
75a -5.4289 96a 1.8836 5.62

Final results

Total Energy -1660.72669749 Eh
Final Single Point Energy -1660.63451405
CPCM Dielectric -0.87323599 Eh
Nuclear Repulsion 1749.84344416 Eh

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