GENERAL INFO

Title: /Principal_dataset/3e 3e-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328811
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H12N6O2S2
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 C22 1.748037
S2 C20 1.747937
C3 H38 1.094018
C3 H36 1.093961
C3 H37 1.091496
C3 C11 1.497208
N4 H27 1.007122
N4 H28 1.018644
N4 C23 1.371267
N5 H29 1.025172
N5 C17 1.361570
N5 H30 1.006793
O6 C26 1.284788
O7 C16 1.287842
C8 H31 1.095262
C8 C15 1.511790
C8 C25 1.517864
C8 C12 1.518431
C9 C11 1.395860
C9 C10 1.383014
C9 H32 1.086366
C10 H33 1.085535
C10 C12 1.395782
C11 C13 1.388743
C12 C14 1.387938
C13 C14 1.391333
C13 H34 1.086067
C14 H35 1.084331
C15 C16 1.418619
C15 C17 1.393532
C16 N18 1.358375
C17 N19 1.346644
N18 C20 1.338188
N19 C20 1.342325
N21 C22 1.343353
N21 C23 1.343382
C22 N24 1.336873
C23 C25 1.394240
N24 C26 1.359487
C25 C26 1.417845

Solvation input

CPCM Dielectric -0.91764636Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1891.56629064 Eh
Nuclear Repulsion 2544.86275677 Eh
Electronic Energy -4436.42904740 Eh
One Electron Energy -7748.62678158 Eh
Two Electron Energy 3312.19773417 Eh
Potential Energy -3775.89225332 Eh
Kinetic Energy 1884.32596269 Eh
Virial Ratio 2.00384240

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 8.99631 -5.40727 3.58904
y 3.19259 -2.40604 0.78655
z 25.91628 -15.92587 9.99041
μ [Debye] 27.05649

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 -69.514766 0.00 0 0.0000
1 singlet -69.369336 3.96 31918 313.306 1.38E-02 3.23E-01 -1.74E-01 -8.93E-02 3.78E-01
2 singlet -69.368571 3.98 32086 311.666 1.21E-02 3.12E-01 -1.19E-01 1.14E-01 3.53E-01
3 singlet -69.365550 4.06 32749 305.357 5.61E-02 5.78E-01 -1.39E-01 -4.59E-01 7.51E-01
4 singlet -69.363114 4.13 33284 300.451 6.96E-02 1.79E-01 -9.34E-02 8.04E-01 8.29E-01
5 singlet -69.359972 4.21 33973 294.354 3.82E-02 1.43E-01 5.72E-01 -1.50E-01 6.08E-01
6 singlet -69.359619 4.22 34051 293.683 4.00E-02 1.52E-01 5.83E-01 1.55E-01 6.22E-01
7 singlet -69.357452 4.28 34526 289.638 9.14E-04 -7.46E-02 2.54E-02 -4.99E-02 9.33E-02
8 singlet -69.356706 4.30 34690 288.270 2.31E-02 4.48E-01 -6.07E-02 -1.21E-01 4.68E-01
9 singlet -69.354585 4.36 35155 284.454 6.08E-01 -2.19 3.84E-01 8.55E-01 2.38
10 singlet -69.354212 4.37 35237 283.793 3.08E-02 5.00E-01 -2.91E-02 1.91E-01 5.36E-01
11 singlet -69.352642 4.41 35582 281.045 5.09E-02 -6.18E-01 2.96E-01 -3.59E-02 6.86E-01
12 singlet -69.351541 4.44 35823 279.150 7.00E-02 4.81E-01 1.13E-01 6.31E-01 8.02E-01
13 singlet -69.348789 4.52 36428 274.520 1.37E-03 -7.38E-03 5.83E-02 -9.48E-02 1.11E-01
14 singlet -69.348415 4.53 36510 273.903 1.51E-02 1.25E-01 1.65E-01 -3.05E-01 3.69E-01
15 singlet -69.348351 4.53 36524 273.799 4.62E-03 8.87E-02 -8.21E-02 1.64E-01 2.04E-01
16 singlet -69.347935 4.54 36615 273.114 2.08E-02 -9.96E-02 -4.06E-02 -4.19E-01 4.33E-01
17 singlet -69.346655 4.57 36896 271.036 3.53E-02 2.58E-01 -2.27E-02 4.98E-01 5.61E-01
18 singlet -69.345805 4.60 37082 269.673 1.22E-02 6.08E-03 1.05E-01 -3.11E-01 3.29E-01
19 singlet -69.344601 4.63 37347 267.764 6.51E-02 2.94E-01 -1.13E-02 6.98E-01 7.57E-01
20 singlet -69.344139 4.64 37448 267.039 8.02E-03 -6.45E-02 7.11E-02 -2.47E-01 2.65E-01
21 singlet -69.342908 4.68 37718 265.127 3.90E-02 3.47E-02 1.80E-01 5.54E-01 5.83E-01
22 singlet -69.342376 4.69 37835 264.309 2.14E-02 -1.49E-01 -3.62E-01 -1.81E-01 4.31E-01
23 singlet -69.342033 4.70 37910 263.783 1.45E-02 -4.29E-02 -1.60E-01 -3.14E-01 3.55E-01
24 singlet -69.341218 4.72 38089 262.544 6.61E-02 -7.34E-03 6.07E-01 -4.49E-01 7.55E-01
25 singlet -69.338799 4.79 38620 258.935 3.16E-02 -1.92E-01 -4.81E-01 -3.53E-02 5.19E-01
26 singlet -69.337292 4.83 38951 256.737 1.78E-02 3.45E-01 1.44E-01 1.05E-01 3.88E-01
27 singlet -69.336598 4.85 39103 255.737 5.86E-04 1.22E-02 3.75E-02 5.81E-02 7.02E-02
28 singlet -69.336438 4.85 39138 255.508 2.20E-02 7.78E-02 8.05E-02 -4.15E-01 4.30E-01
29 singlet -69.335597 4.88 39323 254.308 7.05E-03 -1.76E-01 -5.42E-02 1.58E-01 2.43E-01
30 singlet -69.335135 4.89 39424 253.654 8.94E-03 1.96E-01 -1.04E-03 -1.89E-01 2.73E-01
31 singlet -69.334482 4.91 39568 252.735 2.59E-03 -1.29E-01 5.06E-02 -4.73E-02 1.47E-01
32 singlet -69.333946 4.92 39685 251.986 2.15E-02 4.12E-01 4.02E-02 8.77E-02 4.23E-01
33 singlet -69.333847 4.92 39707 251.848 3.01E-03 5.75E-02 -1.01E-01 -1.06E-01 1.58E-01
34 singlet -69.333194 4.94 39850 250.943 1.78E-03 4.67E-02 2.35E-02 1.09E-01 1.21E-01
35 singlet -69.333102 4.94 39870 250.815 3.25E-03 -1.10E-01 -1.03E-01 -6.30E-02 1.63E-01
36 singlet -69.331864 4.98 40142 249.117 4.38E-03 -4.14E-02 -1.81E-01 3.65E-02 1.89E-01
37 singlet -69.329966 5.03 40559 246.558 6.93E-02 6.66E-01 -2.52E-01 -2.34E-01 7.50E-01
38 singlet -69.329280 5.05 40709 245.647 6.74E-03 -1.23E-01 7.33E-02 1.84E-01 2.33E-01
39 singlet -69.329075 5.05 40754 245.376 3.07E-03 -1.39E-01 6.57E-02 -3.18E-02 1.57E-01
40 singlet -69.328709 5.06 40835 244.893 7.12E-03 -1.90E-01 8.56E-02 -1.17E-01 2.39E-01
41 singlet -69.328330 5.07 40918 244.396 3.07E-02 4.78E-01 -9.56E-03 -1.37E-01 4.97E-01
42 singlet -69.328186 5.08 40949 244.206 1.76E-02 -2.95E-01 5.26E-02 2.27E-01 3.76E-01
43 singlet -69.327403 5.10 41121 243.186 5.48E-02 4.24E-01 -5.16E-02 5.05E-01 6.62E-01
44 singlet -69.326599 5.12 41298 242.147 2.84E-03 -9.27E-02 -1.12E-01 3.87E-02 1.50E-01
45 singlet -69.325299 5.16 41583 240.485 1.67E-02 -1.11E-01 3.09E-02 3.44E-01 3.63E-01
46 singlet -69.324246 5.18 41814 239.156 2.50E-03 1.15E-01 6.58E-02 4.54E-02 1.40E-01
47 singlet -69.323836 5.20 41904 238.642 2.47E-02 -1.19E-01 9.63E-02 -4.13E-01 4.40E-01
48 singlet -69.323760 5.20 41921 238.548 1.45E-02 -2.14E-01 9.04E-02 2.45E-01 3.37E-01
49 singlet -69.323055 5.22 42076 237.670 9.31E-03 -2.38E-01 1.26E-01 4.36E-03 2.70E-01
50 singlet -69.322673 5.23 42159 237.198 3.80E-02 3.73E-01 -1.21E-01 -3.77E-01 5.44E-01
51 singlet -69.322391 5.23 42221 236.850 1.62E-02 3.08E-01 -9.11E-02 1.52E-01 3.55E-01
52 singlet -69.322147 5.24 42275 236.550 7.28E-03 -2.32E-01 7.83E-03 -4.89E-02 2.38E-01
53 singlet -69.321385 5.26 42442 235.618 2.50E-02 2.04E-01 -1.09E-01 -3.74E-01 4.40E-01
54 singlet -69.321001 5.27 42526 235.151 7.42E-03 -2.15E-01 6.21E-02 -8.53E-02 2.39E-01
55 singlet -69.320881 5.28 42553 235.006 6.60E-03 -1.49E-01 4.70E-02 -1.62E-01 2.26E-01
56 singlet -69.320703 5.28 42592 234.790 1.53E-02 -1.90E-01 3.13E-02 -2.85E-01 3.44E-01
57 singlet -69.319925 5.30 42762 233.852 9.60E-05 -1.03E-02 1.88E-02 1.66E-02 2.72E-02
58 singlet -69.318581 5.34 43057 232.250 1.05E-02 -2.60E-01 1.11E-01 -3.57E-03 2.83E-01
59 singlet -69.318123 5.35 43158 231.709 1.09E-03 -3.58E-02 3.00E-05 -8.39E-02 9.12E-02
60 singlet -69.317996 5.35 43186 231.560 4.12E-03 4.49E-02 1.64E-01 -4.72E-02 1.77E-01
61 singlet -69.317640 5.36 43264 231.142 7.46E-03 5.61E-02 2.16E-01 8.33E-02 2.38E-01
62 singlet -69.317020 5.38 43400 230.417 1.74E-02 -1.19E-01 -1.35E-03 -3.43E-01 3.64E-01
63 singlet -69.316915 5.38 43423 230.295 1.93E-03 2.58E-02 9.35E-02 7.22E-02 1.20E-01
64 singlet -69.316488 5.40 43517 229.798 8.29E-03 2.29E-01 4.37E-02 9.09E-02 2.50E-01
65 singlet -69.316420 5.40 43532 229.720 5.09E-03 -5.33E-02 -1.24E-01 1.42E-01 1.96E-01
66 singlet -69.315834 5.41 43660 229.044 2.82E-03 2.23E-03 -1.05E-01 -1.00E-01 1.45E-01
67 singlet -69.315507 5.42 43732 228.668 1.12E-03 -3.33E-02 -2.98E-02 8.05E-02 9.21E-02
68 singlet -69.315157 5.43 43809 228.267 6.94E-03 -6.41E-02 2.18E-01 2.04E-02 2.28E-01
69 singlet -69.314264 5.46 44005 227.250 1.96E-02 3.17E-01 -1.67E-01 -1.36E-01 3.83E-01
70 singlet -69.313810 5.47 44104 226.737 1.22E-02 -3.49E-02 2.32E-01 -1.89E-01 3.01E-01
71 singlet -69.313109 5.49 44258 225.948 1.30E-02 2.07E-01 1.00E-01 -2.09E-01 3.11E-01
72 singlet -69.312764 5.50 44334 225.562 1.26E-02 -1.42E-01 3.50E-02 2.68E-01 3.06E-01
73 singlet -69.312673 5.50 44354 225.461 2.93E-02 2.30E-01 2.10E-01 -3.46E-01 4.66E-01
74 singlet -69.312589 5.50 44372 225.367 2.00E-03 -1.18E-02 -4.77E-02 1.11E-01 1.22E-01
75 singlet -69.312342 5.51 44427 225.092 8.20E-03 -2.09E-01 1.23E-01 -4.33E-02 2.46E-01
76 singlet -69.312248 5.51 44447 224.988 3.73E-03 1.44E-01 8.18E-02 7.02E-03 1.66E-01
77 singlet -69.312002 5.52 44501 224.715 5.35E-03 -1.26E-01 -1.46E-01 -4.55E-02 1.99E-01
78 singlet -69.311463 5.53 44620 224.119 1.83E-03 6.02E-02 6.49E-04 9.93E-02 1.16E-01
79 singlet -69.311256 5.54 44665 223.891 1.95E-03 1.24E-02 8.99E-02 -7.82E-02 1.19E-01
80 singlet -69.311144 5.54 44690 223.768 3.17E-03 6.19E-02 6.79E-03 1.39E-01 1.52E-01
81 singlet -69.310867 5.55 44750 223.464 3.08E-03 6.83E-03 -8.40E-02 -1.24E-01 1.50E-01
82 singlet -69.310738 5.55 44779 223.322 3.50E-03 -8.27E-02 7.31E-02 1.16E-01 1.60E-01
83 singlet -69.310503 5.56 44830 223.066 7.43E-03 1.90E-01 9.91E-02 9.20E-02 2.33E-01
84 singlet -69.309417 5.59 45069 221.885 9.76E-02 4.58E-01 3.59E-01 6.11E-01 8.44E-01
85 singlet -69.309209 5.59 45114 221.662 2.92E-03 -1.02E-01 -5.81E-02 -8.60E-02 1.46E-01
86 singlet -69.308288 5.62 45317 220.672 2.22E-03 1.56E-02 -1.25E-01 6.30E-03 1.27E-01
87 singlet -69.307934 5.63 45394 220.295 6.88E-02 -8.07E-02 1.47E-01 -6.86E-01 7.06E-01
88 singlet -69.307775 5.63 45429 220.126 3.73E-04 -3.32E-03 -3.69E-02 3.64E-02 5.20E-02
89 singlet -69.307216 5.65 45552 219.533 1.78E-02 -2.92E-01 1.24E-01 1.68E-01 3.59E-01
90 singlet -69.306815 5.66 45640 219.110 5.43E-02 4.74E-01 3.73E-01 1.64E-01 6.26E-01
91 singlet -69.305987 5.68 45822 218.240 1.11E-02 -7.30E-02 2.12E-01 1.71E-01 2.82E-01
92 singlet -69.305888 5.68 45843 218.137 2.98E-03 3.47E-02 1.04E-01 9.59E-02 1.46E-01
93 singlet -69.305216 5.70 45991 217.437 7.02E-03 2.22E-01 -2.76E-02 -1.10E-02 2.24E-01
94 singlet -69.304777 5.71 46087 216.983 9.28E-03 1.97E-01 -1.20E-01 1.13E-01 2.57E-01
95 singlet -69.304395 5.72 46171 216.590 6.56E-03 1.03E-01 -4.16E-02 -1.85E-01 2.16E-01
96 singlet -69.303707 5.74 46322 215.883 2.25E-02 -3.23E-02 -3.57E-01 -1.76E-01 4.00E-01
97 singlet -69.303388 5.75 46392 215.557 6.43E-03 -3.75E-02 -3.35E-03 2.10E-01 2.13E-01
98 singlet -69.302990 5.76 46479 215.152 6.55E-03 1.57E-01 -1.46E-01 -1.11E-02 2.15E-01
99 singlet -69.302778 5.77 46526 214.937 1.24E-02 1.39E-01 -2.11E-01 -1.53E-01 2.96E-01
100 singlet -69.302321 5.78 46626 214.475 6.77E-04 -1.93E-02 1.99E-02 6.33E-02 6.91E-02
101 singlet -69.302063 5.79 46683 214.215 2.28E-02 3.09E-01 3.48E-02 -2.52E-01 4.01E-01
102 singlet -69.301669 5.80 46769 213.818 5.12E-03 8.15E-02 8.93E-02 -1.46E-01 1.89E-01
103 singlet -69.301366 5.81 46836 213.515 2.63E-02 -3.54E-01 2.41E-01 3.52E-02 4.30E-01
104 singlet -69.301105 5.81 46893 213.254 5.79E-02 -6.04E-01 -1.93E-01 -6.80E-02 6.37E-01
105 singlet -69.301035 5.82 46908 213.184 2.34E-02 -3.97E-01 -5.46E-02 5.52E-02 4.05E-01
106 singlet -69.300761 5.82 46968 212.911 2.64E-02 4.01E-01 1.50E-01 3.55E-02 4.30E-01
107 singlet -69.300599 5.83 47004 212.750 5.13E-03 -9.19E-02 1.26E-01 1.07E-01 1.89E-01
108 singlet -69.299874 5.85 47163 212.032 1.66E-02 -2.52E-01 -2.00E-01 -1.11E-01 3.41E-01
109 singlet -69.299665 5.85 47209 211.826 8.17E-03 4.38E-02 -1.58E-01 -1.73E-01 2.38E-01
110 singlet -69.299329 5.86 47283 211.496 1.27E-03 -7.80E-02 -4.96E-02 1.82E-02 9.43E-02
111 singlet -69.299281 5.86 47293 211.448 5.81E-04 -4.76E-02 -2.69E-02 -3.24E-02 6.36E-02
112 singlet -69.299136 5.87 47325 211.307 2.62E-03 -4.43E-02 -9.45E-02 -8.58E-02 1.35E-01
113 singlet -69.298721 5.88 47416 210.901 1.65E-03 -1.07E-01 -4.49E-03 4.02E-03 1.07E-01
114 singlet -69.298693 5.88 47422 210.873 1.71E-02 7.86E-02 2.64E-01 2.07E-01 3.45E-01
115 singlet -69.298479 5.89 47469 210.664 1.80E-02 1.09E-01 1.34E-01 -3.07E-01 3.53E-01
116 singlet -69.297894 5.90 47598 210.097 6.92E-03 -1.74E-01 -4.00E-03 -1.31E-01 2.18E-01
117 singlet -69.297696 5.91 47641 209.905 3.98E-02 4.37E-01 -6.77E-02 2.81E-01 5.24E-01
118 singlet -69.297417 5.91 47702 209.635 2.14E-03 8.01E-02 -4.95E-02 7.70E-02 1.21E-01
119 singlet -69.297242 5.92 47741 209.467 3.80E-02 4.24E-01 1.76E-01 -2.26E-01 5.12E-01
120 singlet -69.296924 5.93 47810 209.161 7.84E-03 3.40E-02 1.93E-01 -1.24E-01 2.32E-01
121 singlet -69.296829 5.93 47831 209.070 4.29E-03 7.13E-02 5.27E-02 1.47E-01 1.71E-01
122 singlet -69.296678 5.93 47864 208.925 1.31E-02 -8.15E-02 1.85E-01 -2.21E-01 3.00E-01
123 singlet -69.296197 5.95 47970 208.465 2.50E-02 -3.36E-01 -7.50E-02 2.30E-01 4.14E-01
124 singlet -69.296042 5.95 48004 208.318 8.83E-03 -3.80E-02 8.19E-02 2.29E-01 2.46E-01
125 singlet -69.295962 5.95 48022 208.241 2.25E-02 -3.89E-01 2.73E-02 -5.21E-02 3.93E-01
126 singlet -69.295601 5.96 48101 207.899 3.38E-03 1.23E-01 5.94E-02 -6.67E-02 1.52E-01
127 singlet -69.295341 5.97 48158 207.652 3.21E-03 -3.03E-02 -1.34E-01 -5.49E-02 1.48E-01
128 singlet -69.295261 5.97 48176 207.576 3.61E-03 -6.80E-02 1.30E-01 5.49E-02 1.57E-01
129 singlet -69.295192 5.97 48191 207.511 5.35E-03 8.35E-03 1.91E-01 6.77E-03 1.91E-01
130 singlet -69.294978 5.98 48238 207.309 1.12E-02 -8.10E-02 -5.32E-02 2.60E-01 2.77E-01
131 singlet -69.294751 5.99 48288 207.095 3.70E-03 -1.16E-01 9.56E-02 -5.14E-02 1.58E-01
132 singlet -69.294459 5.99 48352 206.820 1.87E-02 2.29E-01 -2.54E-01 -1.02E-01 3.57E-01
133 singlet -69.294339 6.00 48378 206.708 1.91E-02 2.30E-01 -1.60E-01 -2.26E-01 3.60E-01
134 singlet -69.293976 6.01 48458 206.368 1.61E-02 2.81E-01 -1.74E-01 1.33E-03 3.31E-01
135 singlet -69.293881 6.01 48478 206.280 1.24E-02 2.18E-01 3.18E-02 1.89E-01 2.91E-01
136 singlet -69.293391 6.02 48586 205.823 5.61E-03 -1.09E-01 -1.35E-01 8.69E-02 1.95E-01
137 singlet -69.292955 6.04 48682 205.418 5.39E-02 -4.39E-01 4.00E-01 1.05E-01 6.04E-01
138 singlet -69.292627 6.04 48754 205.115 6.19E-02 -5.93E-01 4.23E-02 2.51E-01 6.46E-01
139 singlet -69.291965 6.06 48899 204.505 4.17E-02 -1.40E-01 6.17E-02 -5.07E-01 5.30E-01
140 singlet -69.291757 6.07 48945 204.315 4.94E-02 4.23E-01 3.03E-01 -2.46E-01 5.76E-01
141 singlet -69.291625 6.07 48974 204.194 2.29E-02 -3.90E-01 3.21E-02 2.48E-02 3.92E-01
142 singlet -69.291000 6.09 49111 203.623 2.88E-02 -2.60E-01 -2.52E-01 -2.49E-01 4.39E-01
143 singlet -69.290372 6.11 49249 203.054 5.65E-02 2.41E-01 1.33E-02 -5.65E-01 6.14E-01
144 singlet -69.289968 6.12 49337 202.689 4.32E-02 2.39E-03 2.44E-01 -4.77E-01 5.37E-01
145 singlet -69.289737 6.12 49388 202.481 1.01E-02 -1.26E-01 2.24E-01 3.84E-02 2.60E-01
146 singlet -69.289430 6.13 49455 202.205 2.65E-02 -3.63E-01 -1.61E-01 -1.36E-01 4.20E-01
147 singlet -69.289125 6.14 49522 201.931 6.01E-03 1.80E-01 -6.33E-02 -5.82E-02 1.99E-01
148 singlet -69.288419 6.16 49677 201.301 7.93E-03 1.14E-01 1.76E-01 9.04E-02 2.29E-01
149 singlet -69.288163 6.17 49733 201.074 1.95E-02 2.36E-02 2.95E-01 -2.03E-01 3.59E-01
150 singlet -69.287982 6.17 49773 200.914 9.78E-03 2.29E-01 1.00E-01 -4.27E-02 2.54E-01
151 singlet -69.287775 6.18 49819 200.730 4.28E-02 -3.47E-01 -3.16E-01 2.49E-01 5.32E-01
152 singlet -69.287356 6.19 49910 200.361 6.07E-03 1.83E-01 4.35E-02 -6.85E-02 2.00E-01
153 singlet -69.287096 6.20 49967 200.132 3.33E-02 5.89E-03 4.69E-01 2.89E-03 4.69E-01
154 singlet -69.286970 6.20 49995 200.021 3.95E-02 9.45E-02 4.31E-01 2.54E-01 5.10E-01
155 singlet -69.286908 6.20 50009 199.967 2.74E-03 2.15E-02 -1.14E-01 6.66E-02 1.34E-01
156 singlet -69.286638 6.21 50068 199.730 6.98E-03 5.73E-02 2.00E-01 -5.01E-02 2.14E-01
157 singlet -69.286491 6.21 50100 199.602 1.02E-02 1.85E-02 -2.58E-01 1.71E-02 2.60E-01
158 singlet -69.286094 6.22 50187 199.255 3.68E-03 -4.60E-02 7.93E-02 1.25E-01 1.55E-01
159 singlet -69.285837 6.23 50244 199.031 5.98E-03 -1.61E-01 -1.12E-01 -2.37E-02 1.98E-01
160 singlet -69.285748 6.23 50263 198.954 4.18E-02 -4.13E-01 -3.01E-01 -1.08E-01 5.23E-01
161 singlet -69.285366 6.24 50347 198.623 2.39E-04 2.58E-02 -1.79E-02 2.38E-02 3.94E-02
162 singlet -69.285231 6.25 50377 198.506 5.17E-03 -3.35E-02 1.77E-01 3.61E-02 1.83E-01
163 singlet -69.284988 6.25 50430 198.296 7.65E-03 -1.03E-01 -1.98E-01 7.38E-03 2.23E-01
164 singlet -69.284666 6.26 50501 198.018 3.66E-02 -3.65E-01 -3.20E-01 -5.72E-02 4.89E-01
165 singlet -69.284174 6.27 50609 197.596 5.98E-04 1.44E-02 -4.21E-02 -4.35E-02 6.23E-02
166 singlet -69.284117 6.28 50621 197.548 6.60E-03 -1.14E-01 -1.56E-02 1.72E-01 2.07E-01
167 singlet -69.283756 6.29 50701 197.239 2.74E-03 1.04E-01 -8.25E-02 9.69E-03 1.33E-01
168 singlet -69.283735 6.29 50705 197.221 6.78E-04 -6.37E-02 1.52E-02 1.01E-02 6.63E-02
169 singlet -69.283357 6.30 50788 196.898 5.00E-03 -7.94E-02 -1.47E-01 6.72E-02 1.80E-01
170 singlet -69.283177 6.30 50828 196.745 1.21E-02 -1.94E-01 -2.00E-01 2.24E-02 2.80E-01
171 singlet -69.282820 6.31 50906 196.443 2.07E-02 -1.07E-02 -2.31E-01 -2.82E-01 3.66E-01
172 singlet -69.282693 6.31 50934 196.335 2.55E-03 -6.24E-02 -8.82E-02 6.94E-02 1.28E-01
173 singlet -69.282376 6.32 51004 196.067 1.42E-02 1.17E-02 -1.09E-01 -2.82E-01 3.03E-01
174 singlet -69.281755 6.34 51140 195.545 7.23E-02 9.76E-02 6.60E-01 1.42E-01 6.82E-01
175 singlet -69.281580 6.35 51178 195.398 1.07E-02 1.05E-01 -2.37E-01 4.47E-02 2.63E-01
176 singlet -69.281442 6.35 51209 195.282 1.66E-02 -9.56E-02 -3.40E-02 3.10E-01 3.26E-01
177 singlet -69.281150 6.36 51273 195.038 3.73E-03 2.95E-02 1.51E-01 -8.09E-04 1.54E-01
178 singlet -69.281008 6.36 51304 194.920 2.29E-03 -5.50E-02 4.20E-04 -1.08E-01 1.21E-01
179 singlet -69.280889 6.36 51330 194.821 5.97E-03 7.57E-02 -1.74E-02 -1.79E-01 1.95E-01
180 singlet -69.280815 6.37 51346 194.759 2.55E-02 -1.71E-01 -3.03E-01 -2.05E-01 4.04E-01
181 singlet -69.280479 6.38 51420 194.480 5.17E-02 -8.73E-02 -5.68E-01 -2.07E-02 5.75E-01
182 singlet -69.280120 6.38 51499 194.182 4.15E-03 7.12E-02 -1.27E-01 -7.33E-02 1.63E-01
183 singlet -69.279930 6.39 51540 194.025 1.15E-02 4.13E-02 -2.60E-01 6.58E-02 2.71E-01
184 singlet -69.279739 6.40 51582 193.868 4.12E-02 -6.83E-02 5.05E-01 -4.96E-02 5.12E-01
185 singlet -69.279461 6.40 51643 193.639 2.18E-02 -1.63E-01 2.87E-01 1.72E-01 3.73E-01
186 singlet -69.279171 6.41 51707 193.400 6.43E-03 -1.45E-01 -1.40E-01 6.45E-03 2.02E-01
187 singlet -69.279038 6.41 51736 193.290 3.73E-02 3.20E-01 3.53E-01 -1.00E-01 4.87E-01
188 singlet -69.278423 6.43 51871 192.788 2.15E-02 -1.56E-01 -2.81E-01 1.82E-01 3.69E-01
189 singlet -69.278136 6.44 51934 192.554 2.09E-02 3.31E-01 -1.15E-01 -9.86E-02 3.64E-01
190 singlet -69.277997 6.44 51964 192.441 2.24E-02 3.65E-01 -7.02E-02 5.74E-02 3.76E-01
191 singlet -69.277836 6.45 52000 192.310 9.01E-03 -1.78E-01 1.01E-01 1.21E-01 2.38E-01
192 singlet -69.277662 6.45 52038 192.169 1.40E-01 4.99E-02 9.27E-01 1.57E-01 9.41E-01
193 singlet -69.277453 6.46 52084 192.000 4.92E-02 1.23E-01 5.36E-01 -8.77E-02 5.57E-01
194 singlet -69.276966 6.47 52191 191.607 7.51E-03 -1.46E-01 -6.25E-02 -1.48E-01 2.17E-01
195 singlet -69.276444 6.48 52305 191.187 1.54E-02 -2.50E-01 1.68E-01 7.90E-02 3.12E-01
196 singlet -69.276250 6.49 52348 191.031 5.08E-02 3.83E-03 -4.77E-01 -3.02E-01 5.65E-01
197 singlet -69.275798 6.50 52447 190.670 3.09E-02 1.67E-01 3.72E-01 1.64E-01 4.40E-01
198 singlet -69.275655 6.51 52478 190.556 8.00E-03 2.17E-01 4.94E-02 1.73E-02 2.24E-01
199 singlet -69.275355 6.51 52544 190.317 1.86E-02 1.02E-01 2.85E-01 1.57E-01 3.41E-01
200 singlet -69.274936 6.53 52636 189.985 1.69E-02 -8.37E-02 -3.07E-01 6.72E-02 3.25E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.96Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.9126 105a 0.4193 6.19
100a -4.5883 101a 0.0835 1.73
100a -4.5883 102a 0.1135 75.89
100a -4.5883 103a 0.1769 4.25
100a -4.5883 104a 0.3852 7.93

2 singlet∆E (eV): 3.98Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 101a 0.0835 2.07
100a -4.5883 101a 0.0835 94.8
100a -4.5883 102a 0.1135 1.31

3 singlet∆E (eV): 4.06Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 103a 0.1769 1.49
100a -4.5883 102a 0.1135 8.3
100a -4.5883 103a 0.1769 85.42
100a -4.5883 104a 0.3852 1.01

4 singlet∆E (eV): 4.13Osc. strength : 6.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 102a 0.1135 3.38
99a -4.9126 102a 0.1135 23.92
99a -4.9126 103a 0.1769 5.32
99a -4.9126 104a 0.3852 5.47
99a -4.9126 109a 0.8309 1.03
100a -4.5883 104a 0.3852 1.71
100a -4.5883 105a 0.4193 50.76

5 singlet∆E (eV): 4.21Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 102a 0.1135 1.43
98a -4.9250 102a 0.1135 36.43
98a -4.9250 103a 0.1769 9.76
98a -4.9250 104a 0.3852 5.43
98a -4.9250 105a 0.4193 33.99
98a -4.9250 108a 0.7919 3.34
98a -4.9250 109a 0.8309 3.6

6 singlet∆E (eV): 4.22Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 101a 0.0835 1.14
97a -4.9355 102a 0.1135 32.04
97a -4.9355 103a 0.1769 4.3
97a -4.9355 104a 0.3852 13.34
97a -4.9355 105a 0.4193 20.93
97a -4.9355 107a 0.6595 3.54
97a -4.9355 109a 0.8309 2.56
97a -4.9355 110a 0.8820 1.36
98a -4.9250 102a 0.1135 2.28
99a -4.9126 102a 0.1135 5.04

7 singlet∆E (eV): 4.28Osc. strength : 9.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 101a 0.0835 1.96
97a -4.9355 102a 0.1135 1.24
97a -4.9355 103a 0.1769 13.51
97a -4.9355 106a 0.6116 37.95
97a -4.9355 108a 0.7919 2.44
97a -4.9355 111a 0.9172 14.07
97a -4.9355 112a 0.9939 7.43
98a -4.9250 106a 0.6116 3.51
99a -4.9126 103a 0.1769 2.74
99a -4.9126 106a 0.6116 6.19

8 singlet∆E (eV): 4.30Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 106a 0.6116 3.5
98a -4.9250 101a 0.0835 1.57
98a -4.9250 103a 0.1769 1.19
98a -4.9250 106a 0.6116 49.24
98a -4.9250 107a 0.6595 5.68
98a -4.9250 108a 0.7919 5.58
98a -4.9250 110a 0.8820 4.41
98a -4.9250 111a 0.9172 8.79
98a -4.9250 112a 0.9939 9.21
100a -4.5883 106a 0.6116 3.91

9 singlet∆E (eV): 4.36Osc. strength : 6.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9250 106a 0.6116 3
99a -4.9126 101a 0.0835 3.07
99a -4.9126 103a 0.1769 3.75
99a -4.9126 108a 0.7919 1.83
99a -4.9126 111a 0.9172 2.31
99a -4.9126 112a 0.9939 1.66
100a -4.5883 104a 0.3852 1.06
100a -4.5883 106a 0.6116 74.19

10 singlet∆E (eV): 4.37Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0082 101a 0.0835 1.39
97a -4.9355 101a 0.0835 7.63
99a -4.9126 101a 0.0835 83.66
100a -4.5883 106a 0.6116 2.42

11 singlet∆E (eV): 4.41Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 102a 0.1135 1.73
97a -4.9355 105a 0.4193 1.23
99a -4.9126 103a 0.1769 1.67
99a -4.9126 105a 0.4193 9.05
99a -4.9126 108a 0.7919 1.81
100a -4.5883 102a 0.1135 9.25
100a -4.5883 103a 0.1769 4.66
100a -4.5883 104a 0.3852 47.27
100a -4.5883 105a 0.4193 1.59
100a -4.5883 106a 0.6116 1.32

12 singlet∆E (eV): 4.44Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 102a 0.1135 3.62
97a -4.9355 103a 0.1769 5.05
99a -4.9126 102a 0.1135 30.27
99a -4.9126 103a 0.1769 43.51
99a -4.9126 106a 0.6116 1.04
100a -4.5883 104a 0.3852 2.96
100a -4.5883 105a 0.4193 2.68
100a -4.5883 106a 0.6116 3.09

13 singlet∆E (eV): 4.52Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 101a 0.0835 55.94
97a -4.9355 103a 0.1769 2.48
98a -4.9250 101a 0.0835 29.98
99a -4.9126 101a 0.0835 5.74
100a -4.5883 107a 0.6595 1.03

14 singlet∆E (eV): 4.53Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 102a 0.1135 1.16
96a -5.6444 104a 0.3852 1
97a -4.9355 101a 0.0835 5.63
97a -4.9355 105a 0.4193 1.37
98a -4.9250 101a 0.0835 1.89
99a -4.9126 103a 0.1769 1.64
99a -4.9126 105a 0.4193 11.15
100a -4.5883 104a 0.3852 21.46
100a -4.5883 106a 0.6116 1.32
100a -4.5883 107a 0.6595 35.19

15 singlet∆E (eV): 4.53Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 101a 0.0835 23.77
98a -4.9250 101a 0.0835 64.66
98a -4.9250 106a 0.6116 1.07
99a -4.9126 101a 0.0835 1.71
100a -4.5883 104a 0.3852 1.44
100a -4.5883 107a 0.6595 2.78

16 singlet∆E (eV): 4.54Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 102a 0.1135 4.7
97a -4.9355 103a 0.1769 3.09
99a -4.9126 102a 0.1135 24.02
99a -4.9126 103a 0.1769 24.86
99a -4.9126 109a 0.8309 1.56
100a -4.5883 105a 0.4193 31.65
100a -4.5883 107a 0.6595 1.84

17 singlet∆E (eV): 4.57Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 102a 0.1135 1.11
97a -4.9355 105a 0.4193 1.7
99a -4.9126 105a 0.4193 11.3
100a -4.5883 104a 0.3852 2.85
100a -4.5883 105a 0.4193 1.52
100a -4.5883 107a 0.6595 31.48
100a -4.5883 108a 0.7919 1.26
100a -4.5883 109a 0.8309 10.19
100a -4.5883 110a 0.8820 17.73
100a -4.5883 111a 0.9172 4.01

18 singlet∆E (eV): 4.60Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9250 102a 0.1135 31
98a -4.9250 103a 0.1769 54.28
98a -4.9250 105a 0.4193 1.24
98a -4.9250 106a 0.6116 1.64
99a -4.9126 106a 0.6116 1.41
100a -4.5883 108a 0.7919 1.55
100a -4.5883 112a 0.9939 1.43

19 singlet∆E (eV): 4.63Osc. strength : 6.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9250 102a 0.1135 1.32
98a -4.9250 103a 0.1769 4.43
99a -4.9126 102a 0.1135 2.52
99a -4.9126 104a 0.3852 6.88
99a -4.9126 106a 0.6116 9.44
99a -4.9126 109a 0.8309 4.82
99a -4.9126 113a 1.1030 1.47
100a -4.5883 105a 0.4193 2.12
100a -4.5883 108a 0.7919 27.55
100a -4.5883 110a 0.8820 3.24

20 singlet∆E (eV): 4.64Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 102a 0.1135 28.14
97a -4.9355 103a 0.1769 33.52
97a -4.9355 105a 0.4193 2.84
97a -4.9355 106a 0.6116 11.3
97a -4.9355 107a 0.6595 1.81
97a -4.9355 109a 0.8309 1.1
97a -4.9355 111a 0.9172 1.71
99a -4.9126 102a 0.1135 2.96
99a -4.9126 103a 0.1769 1.47
100a -4.5883 107a 0.6595 2.23

21 singlet∆E (eV): 4.68Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 103a 0.1769 8.11
97a -4.9355 112a 0.9939 1.22
99a -4.9126 103a 0.1769 3.56
99a -4.9126 104a 0.3852 2.11
99a -4.9126 105a 0.4193 1.56
99a -4.9126 106a 0.6116 9.59
100a -4.5883 107a 0.6595 8.9
100a -4.5883 108a 0.7919 6.85
100a -4.5883 111a 0.9172 36.97
100a -4.5883 112a 0.9939 4.47

22 singlet∆E (eV): 4.69Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 102a 0.1135 1.69
97a -4.9355 103a 0.1769 1.94
97a -4.9355 104a 0.3852 1
97a -4.9355 105a 0.4193 4.01
97a -4.9355 106a 0.6116 1.22
97a -4.9355 108a 0.7919 1.11
97a -4.9355 112a 0.9939 1.3
98a -4.9250 102a 0.1135 19.25
98a -4.9250 103a 0.1769 18.49
98a -4.9250 104a 0.3852 1.75

23 singlet∆E (eV): 4.70Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 102a 0.1135 15.83
97a -4.9355 103a 0.1769 19.42
97a -4.9355 104a 0.3852 3.46
97a -4.9355 105a 0.4193 4.74
97a -4.9355 106a 0.6116 2.85
97a -4.9355 107a 0.6595 3.39
97a -4.9355 109a 0.8309 7.98
97a -4.9355 110a 0.8820 2.99
97a -4.9355 112a 0.9939 2.5
97a -4.9355 114a 1.1620 1.38

24 singlet∆E (eV): 4.72Osc. strength : 6.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 105a 0.4193 1.33
97a -4.9355 105a 0.4193 1.11
98a -4.9250 103a 0.1769 2.85
98a -4.9250 107a 0.6595 1.06
99a -4.9126 103a 0.1769 1.08
99a -4.9126 104a 0.3852 7.35
99a -4.9126 106a 0.6116 17.07
99a -4.9126 107a 0.6595 2.25
99a -4.9126 109a 0.8309 2.68
99a -4.9126 111a 0.9172 1.52

25 singlet∆E (eV): 4.79Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.9126 104a 0.3852 1.98
99a -4.9126 105a 0.4193 2.34
99a -4.9126 107a 0.6595 1.44
99a -4.9126 108a 0.7919 1.22
99a -4.9126 109a 0.8309 3.16
99a -4.9126 110a 0.8820 2.58
99a -4.9126 111a 0.9172 1.86
99a -4.9126 112a 0.9939 2.76
99a -4.9126 113a 1.1030 1.12
99a -4.9126 115a 1.1975 1.58

26 singlet∆E (eV): 4.83Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 104a 0.3852 1.51
97a -4.9355 105a 0.4193 3.6
99a -4.9126 104a 0.3852 16.54
99a -4.9126 105a 0.4193 18.26
99a -4.9126 107a 0.6595 11.7
99a -4.9126 112a 0.9939 2.13
99a -4.9126 117a 1.3283 1.17
100a -4.5883 102a 0.1135 1.19
100a -4.5883 109a 0.8309 15.2
100a -4.5883 110a 0.8820 2.97

27 singlet∆E (eV): 4.85Osc. strength : 5.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 104a 0.3852 1.91
98a -4.9250 104a 0.3852 56.28
98a -4.9250 105a 0.4193 11.3
98a -4.9250 108a 0.7919 1.73
98a -4.9250 110a 0.8820 14.48
98a -4.9250 112a 0.9939 1.55
98a -4.9250 113a 1.1030 4.12

28 singlet∆E (eV): 4.85Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.9126 102a 0.1135 1.73
99a -4.9126 104a 0.3852 29.56
99a -4.9126 105a 0.4193 9.26
99a -4.9126 106a 0.6116 1.49
99a -4.9126 107a 0.6595 1.35
99a -4.9126 108a 0.7919 3.74
99a -4.9126 109a 0.8309 1.78
99a -4.9126 110a 0.8820 4.45
99a -4.9126 113a 1.1030 1.29
99a -4.9126 116a 1.2891 1.64

29 singlet∆E (eV): 4.88Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 104a 0.3852 25.03
97a -4.9355 105a 0.4193 8.29
97a -4.9355 107a 0.6595 2.58
97a -4.9355 108a 0.7919 3.02
97a -4.9355 110a 0.8820 3.92
98a -4.9250 104a 0.3852 1.5
99a -4.9126 104a 0.3852 11.85
99a -4.9126 105a 0.4193 5.08
99a -4.9126 106a 0.6116 3.36
99a -4.9126 107a 0.6595 2.8

30 singlet∆E (eV): 4.89Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 104a 0.3852 30.19
97a -4.9355 105a 0.4193 9.26
97a -4.9355 106a 0.6116 1.73
97a -4.9355 110a 0.8820 2.42
99a -4.9126 104a 0.3852 2.39
99a -4.9126 106a 0.6116 6.44
99a -4.9126 107a 0.6595 10.63
100a -4.5883 108a 0.7919 15.6
100a -4.5883 109a 0.8309 2.44
100a -4.5883 110a 0.8820 2

31 singlet∆E (eV): 4.91Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 102a 0.1135 1.25
96a -5.6444 106a 0.6116 1.34
97a -4.9355 105a 0.4193 2.25
97a -4.9355 107a 0.6595 1.04
97a -4.9355 112a 0.9939 1.83
99a -4.9126 105a 0.4193 2.82
99a -4.9126 107a 0.6595 29.53
99a -4.9126 109a 0.8309 1.17
99a -4.9126 110a 0.8820 4.43
99a -4.9126 111a 0.9172 7.82

32 singlet∆E (eV): 4.92Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 106a 0.6116 3.17
97a -4.9355 107a 0.6595 1.26
98a -4.9250 107a 0.6595 4.29
99a -4.9126 106a 0.6116 22.25
99a -4.9126 107a 0.6595 1.44
99a -4.9126 112a 0.9939 1.82
100a -4.5883 108a 0.7919 1.8
100a -4.5883 110a 0.8820 6.81
100a -4.5883 111a 0.9172 24.02
100a -4.5883 112a 0.9939 14.15

33 singlet∆E (eV): 4.92Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 107a 0.6595 3.91
97a -4.9355 109a 0.8309 5.21
97a -4.9355 110a 0.8820 4.49
97a -4.9355 111a 0.9172 22.78
97a -4.9355 112a 0.9939 20.24
97a -4.9355 113a 1.1030 11.29
97a -4.9355 116a 1.2891 4.08
97a -4.9355 117a 1.3283 1.24
98a -4.9250 111a 0.9172 1.51
98a -4.9250 112a 0.9939 1.7

34 singlet∆E (eV): 4.94Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9250 104a 0.3852 8.72
98a -4.9250 105a 0.4193 2.77
98a -4.9250 106a 0.6116 1.97
98a -4.9250 107a 0.6595 36.2
98a -4.9250 109a 0.8309 2.55
98a -4.9250 110a 0.8820 4.28
98a -4.9250 111a 0.9172 2.15
98a -4.9250 112a 0.9939 7.33
98a -4.9250 113a 1.1030 8.14
98a -4.9250 114a 1.1620 2.24

35 singlet∆E (eV): 4.94Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 102a 0.1135 2.99
97a -4.9355 104a 0.3852 4.07
97a -4.9355 105a 0.4193 21.66
97a -4.9355 107a 0.6595 28.17
97a -4.9355 108a 0.7919 1.22
97a -4.9355 109a 0.8309 3.95
97a -4.9355 110a 0.8820 2.32
97a -4.9355 112a 0.9939 2.82
97a -4.9355 113a 1.1030 1.01
97a -4.9355 114a 1.1620 7.1

36 singlet∆E (eV): 4.98Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9250 102a 0.1135 4.63
98a -4.9250 103a 0.1769 2.84
98a -4.9250 104a 0.3852 9.61
98a -4.9250 105a 0.4193 19.06
98a -4.9250 108a 0.7919 12.68
98a -4.9250 109a 0.8309 15.72
98a -4.9250 111a 0.9172 5.5
98a -4.9250 113a 1.1030 1.96
98a -4.9250 115a 1.1975 4.99
98a -4.9250 116a 1.2891 11.92

37 singlet∆E (eV): 5.03Osc. strength : 6.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 101a 0.0835 1.77
96a -5.6444 103a 0.1769 2.84
96a -5.6444 106a 0.6116 4.86
97a -4.9355 104a 0.3852 1.1
97a -4.9355 107a 0.6595 4.31
97a -4.9355 109a 0.8309 1.99
97a -4.9355 110a 0.8820 1.37
97a -4.9355 111a 0.9172 1.15
97a -4.9355 112a 0.9939 3.66
97a -4.9355 117a 1.3283 2.64

38 singlet∆E (eV): 5.05Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 102a 0.1135 5.09
96a -5.6444 103a 0.1769 1.27
96a -5.6444 109a 0.8309 1
97a -4.9355 107a 0.6595 1.64
97a -4.9355 112a 0.9939 1.17
97a -4.9355 113a 1.1030 2.16
98a -4.9250 106a 0.6116 1.3
98a -4.9250 107a 0.6595 11.5
98a -4.9250 111a 0.9172 1.77
98a -4.9250 112a 0.9939 2.39

39 singlet∆E (eV): 5.05Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 101a 0.0835 3.27
96a -5.6444 102a 0.1135 3.52
97a -4.9355 107a 0.6595 3.42
97a -4.9355 108a 0.7919 4.93
97a -4.9355 109a 0.8309 1.28
97a -4.9355 115a 1.1975 1.04
97a -4.9355 117a 1.3283 1.49
98a -4.9250 104a 0.3852 1.52
98a -4.9250 107a 0.6595 11.2
98a -4.9250 111a 0.9172 2.36

40 singlet∆E (eV): 5.06Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9427 101a 0.0835 2.5
96a -5.6444 101a 0.0835 84.09
96a -5.6444 103a 0.1769 1.46
100a -4.5883 101a 0.0835 1.99

41 singlet∆E (eV): 5.07Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 101a 0.0835 1.33
96a -5.6444 102a 0.1135 20.01
96a -5.6444 103a 0.1769 1.53
96a -5.6444 106a 0.6116 2.02
97a -4.9355 107a 0.6595 15.85
97a -4.9355 108a 0.7919 5.41
97a -4.9355 109a 0.8309 2.37
97a -4.9355 111a 0.9172 2.22
97a -4.9355 117a 1.3283 1.75
98a -4.9250 106a 0.6116 1.05

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9427 105a 0.4193 1.1
96a -5.6444 102a 0.1135 40.15
96a -5.6444 103a 0.1769 2.56
96a -5.6444 104a 0.3852 2.45
97a -4.9355 107a 0.6595 10
97a -4.9355 108a 0.7919 1.01
97a -4.9355 109a 0.8309 1.48
97a -4.9355 111a 0.9172 2.95
97a -4.9355 112a 0.9939 1.96
97a -4.9355 117a 1.3283 1.12

43 singlet∆E (eV): 5.10Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 102a 0.1135 5.62
97a -4.9355 109a 0.8309 2.5
98a -4.9250 107a 0.6595 5.73
98a -4.9250 113a 1.1030 1.14
99a -4.9126 108a 0.7919 1.19
99a -4.9126 109a 0.8309 11.53
99a -4.9126 110a 0.8820 2.59
99a -4.9126 113a 1.1030 1.44
100a -4.5883 108a 0.7919 11.77
100a -4.5883 110a 0.8820 6.39

44 singlet∆E (eV): 5.12Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 103a 0.1769 2.25
92a -6.1392 101a 0.0835 2.15
93a -6.1022 101a 0.0835 7.85
94a -6.0082 103a 0.1769 1.73
95a -5.9427 101a 0.0835 1.86
95a -5.9427 103a 0.1769 2.32
96a -5.6444 101a 0.0835 1.93
96a -5.6444 103a 0.1769 55.9
99a -4.9126 108a 0.7919 1.89
99a -4.9126 111a 0.9172 3.69

45 singlet∆E (eV): 5.16Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 102a 0.1135 2.23
96a -5.6444 105a 0.4193 1.4
97a -4.9355 111a 0.9172 1.31
97a -4.9355 112a 0.9939 4.28
99a -4.9126 107a 0.6595 4.89
99a -4.9126 109a 0.8309 4.48
99a -4.9126 110a 0.8820 2.86
99a -4.9126 111a 0.9172 6.44
99a -4.9126 112a 0.9939 23.37
99a -4.9126 113a 1.1030 2.19

46 singlet∆E (eV): 5.18Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1022 101a 0.0835 1.99
95a -5.9427 102a 0.1135 1.83
97a -4.9355 110a 0.8820 1.04
97a -4.9355 113a 1.1030 2.06
99a -4.9126 104a 0.3852 1.38
99a -4.9126 108a 0.7919 3.48
99a -4.9126 109a 0.8309 2.13
99a -4.9126 110a 0.8820 7.88
99a -4.9126 112a 0.9939 3.12
99a -4.9126 113a 1.1030 16.23

47 singlet∆E (eV): 5.20Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1022 101a 0.0835 2.08
94a -6.0082 102a 0.1135 3.53
96a -5.6444 103a 0.1769 3.82
96a -5.6444 105a 0.4193 3.15
97a -4.9355 108a 0.7919 2.71
97a -4.9355 110a 0.8820 5.81
97a -4.9355 112a 0.9939 2.38
97a -4.9355 113a 1.1030 1.26
99a -4.9126 107a 0.6595 6.56
99a -4.9126 110a 0.8820 1.58

48 singlet∆E (eV): 5.20Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 102a 0.1135 2.4
87a -6.9696 103a 0.1769 7.66
90a -6.4444 101a 0.0835 2.19
92a -6.1392 101a 0.0835 7.36
93a -6.1022 101a 0.0835 27.13
94a -6.0082 102a 0.1135 1.81
95a -5.9427 101a 0.0835 10.66
96a -5.6444 102a 0.1135 1.98
96a -5.6444 103a 0.1769 12.38
99a -4.9126 110a 0.8820 1.71

49 singlet∆E (eV): 5.22Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 104a 0.3852 4.2
97a -4.9355 105a 0.4193 1.38
97a -4.9355 106a 0.6116 1.74
97a -4.9355 107a 0.6595 3.31
97a -4.9355 108a 0.7919 28.75
97a -4.9355 110a 0.8820 14.53
97a -4.9355 118a 1.4762 2.35
98a -4.9250 110a 0.8820 1.86
99a -4.9126 110a 0.8820 10.39
99a -4.9126 112a 0.9939 3.69

50 singlet∆E (eV): 5.23Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0082 102a 0.1135 2.27
95a -5.9427 102a 0.1135 6.15
96a -5.6444 105a 0.4193 6.4
97a -4.9355 108a 0.7919 2.11
97a -4.9355 110a 0.8820 3.54
97a -4.9355 112a 0.9939 1.07
99a -4.9126 107a 0.6595 2.72
99a -4.9126 108a 0.7919 9.54
99a -4.9126 109a 0.8309 1.9
99a -4.9126 111a 0.9172 4.54

51 singlet∆E (eV): 5.23Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9427 102a 0.1135 13.18
95a -5.9427 103a 0.1769 1.17
96a -5.6444 105a 0.4193 2.82
96a -5.6444 107a 0.6595 1.9
97a -4.9355 110a 0.8820 4.83
97a -4.9355 111a 0.9172 1.83
98a -4.9250 106a 0.6116 2.57
98a -4.9250 107a 0.6595 1.12
98a -4.9250 108a 0.7919 5.73
98a -4.9250 110a 0.8820 2.76

52 singlet∆E (eV): 5.24Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.9427 102a 0.1135 3.4
97a -4.9355 108a 0.7919 1.42
98a -4.9250 104a 0.3852 2.72
98a -4.9250 106a 0.6116 6.68
98a -4.9250 108a 0.7919 13.71
98a -4.9250 110a 0.8820 10.9
98a -4.9250 111a 0.9172 32.8
98a -4.9250 120a 1.5946 1.3
99a -4.9126 109a 0.8309 2.03
99a -4.9126 110a 0.8820 4.02

53 singlet∆E (eV): 5.26Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0082 102a 0.1135 2.2
95a -5.9427 102a 0.1135 11.55
96a -5.6444 105a 0.4193 3.86
97a -4.9355 108a 0.7919 1.26
99a -4.9126 104a 0.3852 1.89
99a -4.9126 108a 0.7919 15.78
99a -4.9126 109a 0.8309 4.48
99a -4.9126 110a 0.8820 13.53
99a -4.9126 111a 0.9172 10.52
99a -4.9126 112a 0.9939 3.11

54 singlet∆E (eV): 5.27Osc. strength : 7.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0082 102a 0.1135 4.44
96a -5.6444 105a 0.4193 1.17
97a -4.9355 105a 0.4193 1.54
97a -4.9355 106a 0.6116 21.09
97a -4.9355 110a 0.8820 3.53
97a -4.9355 111a 0.9172 22.01
97a -4.9355 112a 0.9939 10.51
98a -4.9250 110a 0.8820 1.7
98a -4.9250 111a 0.9172 1.14
98a -4.9250 112a 0.9939 2.42

55 singlet∆E (eV): 5.28Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0082 102a 0.1135 4.05
95a -5.9427 102a 0.1135 3.63
97a -4.9355 106a 0.6116 2.87
97a -4.9355 108a 0.7919 1.14
97a -4.9355 111a 0.9172 7.87
97a -4.9355 112a 0.9939 4.31
98a -4.9250 104a 0.3852 3.11
98a -4.9250 106a 0.6116 14.57
98a -4.9250 107a 0.6595 1.05
98a -4.9250 108a 0.7919 3.36

56 singlet∆E (eV): 5.28Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 105a 0.4193 1.07
94a -6.0082 101a 0.0835 1.64
94a -6.0082 102a 0.1135 11.9
94a -6.0082 103a 0.1769 2.57
94a -6.0082 104a 0.3852 1.44
95a -5.9427 101a 0.0835 2.64
95a -5.9427 102a 0.1135 14.83
95a -5.9427 105a 0.4193 1.5
96a -5.6444 103a 0.1769 1.75
96a -5.6444 105a 0.4193 1.52

57 singlet∆E (eV): 5.30Osc. strength : 9.60E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1022 101a 0.0835 16.74
94a -6.0082 101a 0.0835 19.37
94a -6.0082 103a 0.1769 1.34
95a -5.9427 101a 0.0835 52.64
99a -4.9126 101a 0.0835 1.65

58 singlet∆E (eV): 5.34Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1022 103a 0.1769 2.24
94a -6.0082 102a 0.1135 4.17
94a -6.0082 103a 0.1769 3.4
95a -5.9427 103a 0.1769 2.66
96a -5.6444 105a 0.4193 5.7
97a -4.9355 108a 0.7919 1.03
97a -4.9355 109a 0.8309 1.43
97a -4.9355 110a 0.8820 1.55
97a -4.9355 113a 1.1030 1.09
98a -4.9250 109a 0.8309 1.41

59 singlet∆E (eV): 5.35Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.0082 101a 0.0835 2.49
94a -6.0082 102a 0.1135 3.86
95a -5.9427 102a 0.1135 5.22
95a -5.9427 103a 0.1769 2.48
96a -5.6444 105a 0.4193 2.2
98a -4.9250 107a 0.6595 2.81
98a -4.9250 108a 0.7919 1.12
98a -4.9250 109a 0.8309 14.73
98a -4.9250 110a 0.8820 1.43
98a -4.9250 111a 0.9172 3.83

60 singlet∆E (eV): 5.35Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 102a 0.1135 1.62
93a -6.1022 103a 0.1769 1.11
94a -6.0082 101a 0.0835 1.95
94a -6.0082 102a 0.1135 2.66
94a -6.0082 103a 0.1769 1.38
95a -5.9427 102a 0.1135 3.93
95a -5.9427 103a 0.1769 5.84
97a -4.9355 109a 0.8309 2.09
98a -4.9250 107a 0.6595 1.97
98a -4.9250 108a 0.7919 2.79

61 singlet∆E (eV): 5.36Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 102a 0.1135 8.68
92a -6.1392 104a 0.3852 1.61
93a -6.1022 101a 0.0835 2.09
93a -6.1022 102a 0.1135 9.06
93a -6.1022 103a 0.1769 3.8
93a -6.1022 104a 0.3852 1.11
94a -6.0082 101a 0.0835 4.26
94a -6.0082 102a 0.1135 1.31
94a -6.0082 103a 0.1769 9.22
94a -6.0082 105a 0.4193 1.35

62 singlet∆E (eV): 5.38Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 102a 0.1135 1.06
93a -6.1022 102a 0.1135 4.06
93a -6.1022 103a 0.1769 2.66
94a -6.0082 101a 0.0835 37.16
94a -6.0082 102a 0.1135 8.2
94a -6.0082 103a 0.1769 5.95
95a -5.9427 101a 0.0835 11.66
95a -5.9427 102a 0.1135 1.78
95a -5.9427 103a 0.1769 13.33
96a -5.6444 106a 0.6116 1.53

63 singlet∆E (eV): 5.38Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 108a 0.7919 18.5
97a -4.9355 109a 0.8309 43.74
97a -4.9355 110a 0.8820 11.5
97a -4.9355 111a 0.9172 2.51
97a -4.9355 113a 1.1030 1.47
97a -4.9355 114a 1.1620 3.07
98a -4.9250 108a 0.7919 1.51
98a -4.9250 109a 0.8309 1.09
99a -4.9126 108a 0.7919 1.74
99a -4.9126 109a 0.8309 3.77

64 singlet∆E (eV): 5.40Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 102a 0.1135 3.96
93a -6.1022 101a 0.0835 1.08
93a -6.1022 102a 0.1135 4.75
94a -6.0082 102a 0.1135 4.69
94a -6.0082 103a 0.1769 1.22
95a -5.9427 103a 0.1769 7.55
96a -5.6444 106a 0.6116 3.28
96a -5.6444 110a 0.8820 1.12
97a -4.9355 114a 1.1620 1.06
99a -4.9126 113a 1.1030 4.89

65 singlet∆E (eV): 5.40Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 101a 0.0835 1.26
92a -6.1392 102a 0.1135 6.09
92a -6.1392 104a 0.3852 1.29
93a -6.1022 102a 0.1135 6.92
94a -6.0082 101a 0.0835 20.56
94a -6.0082 105a 0.4193 1.73
95a -5.9427 101a 0.0835 7.41
95a -5.9427 103a 0.1769 16.89
95a -5.9427 105a 0.4193 2.95
96a -5.6444 107a 0.6595 1.13

66 singlet∆E (eV): 5.41Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 102a 0.1135 2.06
94a -6.0082 101a 0.0835 1.2
94a -6.0082 102a 0.1135 1.39
95a -5.9427 102a 0.1135 1.29
96a -5.6444 107a 0.6595 3.32
97a -4.9355 108a 0.7919 1.7
97a -4.9355 117a 1.3283 1.38
98a -4.9250 108a 0.7919 2.85
98a -4.9250 112a 0.9939 1.87
99a -4.9126 108a 0.7919 1.56

67 singlet∆E (eV): 5.42Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.9250 105a 0.4193 1.29
98a -4.9250 106a 0.6116 1.42
98a -4.9250 108a 0.7919 23.54
98a -4.9250 109a 0.8309 2.01
98a -4.9250 111a 0.9172 7.77
98a -4.9250 112a 0.9939 19.72
98a -4.9250 113a 1.1030 5.23
98a -4.9250 115a 1.1975 3.73
98a -4.9250 116a 1.2891 9.55
98a -4.9250 118a 1.4762 1.11

68 singlet∆E (eV): 5.43Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 102a 0.1135 1.73
96a -5.6444 104a 0.3852 1.5
97a -4.9355 105a 0.4193 2.13
97a -4.9355 107a 0.6595 1.41
97a -4.9355 108a 0.7919 1.67
97a -4.9355 109a 0.8309 2.71
97a -4.9355 110a 0.8820 9.43
97a -4.9355 111a 0.9172 1.85
97a -4.9355 113a 1.1030 16.89
97a -4.9355 114a 1.1620 19.04

69 singlet∆E (eV): 5.46Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 106a 0.6116 1.14
92a -6.1392 102a 0.1135 3.62
92a -6.1392 106a 0.6116 1.01
93a -6.1022 101a 0.0835 1.9
93a -6.1022 102a 0.1135 3.67
94a -6.0082 101a 0.0835 1.86
94a -6.0082 102a 0.1135 5.6
94a -6.0082 103a 0.1769 36.85
95a -5.9427 102a 0.1135 2.59
95a -5.9427 103a 0.1769 14.85

70 singlet∆E (eV): 5.47Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 106a 0.6116 2.38
91a -6.4066 111a 0.9172 1.08
92a -6.1392 102a 0.1135 14.4
92a -6.1392 106a 0.6116 3.49
93a -6.1022 102a 0.1135 25.95
93a -6.1022 104a 0.3852 1.22
94a -6.0082 102a 0.1135 3.39
94a -6.0082 103a 0.1769 4.2
95a -5.9427 102a 0.1135 5.06
95a -5.9427 104a 0.3852 1.23

71 singlet∆E (eV): 5.49Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 106a 0.6116 12.23
91a -6.4066 106a 0.6116 1.17
91a -6.4066 108a 0.7919 1.46
91a -6.4066 111a 0.9172 6.42
91a -6.4066 112a 0.9939 3.74
92a -6.1392 101a 0.0835 2
92a -6.1392 103a 0.1769 4.55
92a -6.1392 106a 0.6116 11.71
93a -6.1022 106a 0.6116 1.17
95a -5.9427 106a 0.6116 1.04

72 singlet∆E (eV): 5.50Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1022 103a 0.1769 1.27
96a -5.6444 104a 0.3852 9.13
96a -5.6444 106a 0.6116 7.56
96a -5.6444 110a 0.8820 1.41
97a -4.9355 108a 0.7919 1.42
97a -4.9355 110a 0.8820 1.25
97a -4.9355 112a 0.9939 2.11
97a -4.9355 115a 1.1975 1.04
97a -4.9355 117a 1.3283 4.16
98a -4.9250 112a 0.9939 3.19

73 singlet∆E (eV): 5.50Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 106a 0.6116 3.75
91a -6.4066 106a 0.6116 1.04
91a -6.4066 111a 0.9172 1.03
92a -6.1392 101a 0.0835 2.37
92a -6.1392 102a 0.1135 8.54
92a -6.1392 103a 0.1769 2.62
92a -6.1392 106a 0.6116 3.26
93a -6.1022 102a 0.1135 3.41
93a -6.1022 103a 0.1769 1.73
95a -5.9427 106a 0.6116 2.04

74 singlet∆E (eV): 5.50Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 106a 0.6116 1.05
92a -6.1392 102a 0.1135 2.44
97a -4.9355 115a 1.1975 1.01
97a -4.9355 116a 1.2891 1.61
98a -4.9250 109a 0.8309 2.5
98a -4.9250 111a 0.9172 5.98
98a -4.9250 112a 0.9939 15.63
98a -4.9250 113a 1.1030 11.37
98a -4.9250 115a 1.1975 9.81
98a -4.9250 116a 1.2891 13.91

75 singlet∆E (eV): 5.51Osc. strength : 8.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 106a 0.6116 3.74
94a -6.0082 102a 0.1135 3.75
94a -6.0082 103a 0.1769 3.39
95a -5.9427 103a 0.1769 4.89
96a -5.6444 104a 0.3852 9.37
96a -5.6444 105a 0.4193 1.49
96a -5.6444 106a 0.6116 9.85
96a -5.6444 110a 0.8820 1.62
97a -4.9355 117a 1.3283 1.12
98a -4.9250 107a 0.6595 1.55

76 singlet∆E (eV): 5.51Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 106a 0.6116 1.37
90a -6.4444 111a 0.9172 2.33
90a -6.4444 112a 0.9939 1.53
91a -6.4066 106a 0.6116 13.62
92a -6.1392 111a 0.9172 1.71
92a -6.1392 112a 0.9939 1.68
96a -5.6444 104a 0.3852 5.78
96a -5.6444 106a 0.6116 13.18
98a -4.9250 114a 1.1620 1
99a -4.9126 110a 0.8820 1.14

77 singlet∆E (eV): 5.52Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 111a 0.9172 2.87
90a -6.4444 112a 0.9939 1.78
91a -6.4066 103a 0.1769 2.41
91a -6.4066 106a 0.6116 15.83
92a -6.1392 102a 0.1135 2.19
92a -6.1392 103a 0.1769 2.47
92a -6.1392 111a 0.9172 2.32
93a -6.1022 102a 0.1135 1.38
94a -6.0082 102a 0.1135 1.53
95a -5.9427 106a 0.6116 1.01

78 singlet∆E (eV): 5.53Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 106a 0.6116 3.62
92a -6.1392 102a 0.1135 1.38
93a -6.1022 102a 0.1135 1.73
96a -5.6444 104a 0.3852 5.66
97a -4.9355 107a 0.6595 1.45
97a -4.9355 108a 0.7919 2.31
97a -4.9355 110a 0.8820 1.97
97a -4.9355 111a 0.9172 1.03
97a -4.9355 112a 0.9939 7.55
97a -4.9355 113a 1.1030 28.34

79 singlet∆E (eV): 5.54Osc. strength : 1.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1022 103a 0.1769 1.25
95a -5.9427 103a 0.1769 1.07
96a -5.6444 104a 0.3852 5.16
96a -5.6444 106a 0.6116 2.4
97a -4.9355 112a 0.9939 1.41
97a -4.9355 113a 1.1030 1.63
98a -4.9250 107a 0.6595 2.39
98a -4.9250 114a 1.1620 28.4
98a -4.9250 115a 1.1975 2.47
98a -4.9250 116a 1.2891 1.43

80 singlet∆E (eV): 5.54Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 101a 0.0835 36.71
92a -6.1392 103a 0.1769 2.31
93a -6.1022 101a 0.0835 7.7
93a -6.1022 102a 0.1135 2.06
93a -6.1022 103a 0.1769 9.75
94a -6.0082 102a 0.1135 1.63
94a -6.0082 103a 0.1769 1.53
95a -5.9427 102a 0.1135 2.95
96a -5.6444 105a 0.4193 20.15

81 singlet∆E (eV): 5.55Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 101a 0.0835 13.6
92a -6.1392 102a 0.1135 1.05
93a -6.1022 101a 0.0835 4.29
93a -6.1022 103a 0.1769 1.64
94a -6.0082 102a 0.1135 3.54
94a -6.0082 103a 0.1769 1.02
96a -5.6444 104a 0.3852 2.34
96a -5.6444 105a 0.4193 8.4
96a -5.6444 106a 0.6116 4.35
97a -4.9355 109a 0.8309 1.61

82 singlet∆E (eV): 5.55Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 101a 0.0835 12.08
92a -6.1392 102a 0.1135 3.7
92a -6.1392 106a 0.6116 1.16
93a -6.1022 101a 0.0835 3.62
93a -6.1022 102a 0.1135 1.16
94a -6.0082 102a 0.1135 1.15
94a -6.0082 103a 0.1769 1.36
95a -5.9427 103a 0.1769 1.89
96a -5.6444 104a 0.3852 3.21
96a -5.6444 105a 0.4193 5.82

83 singlet∆E (eV): 5.56Osc. strength : 7.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 101a 0.0835 5.35
93a -6.1022 101a 0.0835 1.43
93a -6.1022 103a 0.1769 2.35
94a -6.0082 102a 0.1135 1.75
96a -5.6444 105a 0.4193 9.08
96a -5.6444 106a 0.6116 1.51
97a -4.9355 109a 0.8309 1.64
97a -4.9355 112a 0.9939 3.51
97a -4.9355 113a 1.1030 2.15
97a -4.9355 114a 1.1620 9.26

84 singlet∆E (eV): 5.59Osc. strength : 9.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 101a 0.0835 1.36
88a -6.8806 101a 0.0835 1.24
88a -6.8806 103a 0.1769 1.09
92a -6.1392 101a 0.0835 3.02
93a -6.1022 102a 0.1135 10.6
93a -6.1022 103a 0.1769 42.06
94a -6.0082 103a 0.1769 8.24
95a -5.9427 103a 0.1769 1.98
95a -5.9427 105a 0.4193 1.55
95a -5.9427 106a 0.6116 2.57

85 singlet∆E (eV): 5.59Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 102a 0.1135 1.18
90a -6.4444 105a 0.4193 1.49
91a -6.4066 102a 0.1135 3.93
91a -6.4066 103a 0.1769 1.02
92a -6.1392 103a 0.1769 1.99
93a -6.1022 103a 0.1769 3.29
94a -6.0082 106a 0.6116 5.25
95a -5.9427 105a 0.4193 1.34
95a -5.9427 106a 0.6116 17.43
96a -5.6444 104a 0.3852 2.24

86 singlet∆E (eV): 5.62Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.9355 112a 0.9939 2.14
97a -4.9355 113a 1.1030 2
97a -4.9355 114a 1.1620 3.21
97a -4.9355 115a 1.1975 45.46
97a -4.9355 116a 1.2891 6.79
97a -4.9355 117a 1.3283 2.31
97a -4.9355 119a 1.5485 3.86
97a -4.9355 120a 1.5946 8.92
97a -4.9355 122a 1.8858 1.38
98a -4.9250 115a 1.1975 2.14

87 singlet∆E (eV): 5.63Osc. strength : 6.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 102a 0.1135 1.53
90a -6.4444 103a 0.1769 3.11
90a -6.4444 106a 0.6116 1.9
91a -6.4066 106a 0.6116 2.04
91a -6.4066 111a 0.9172 1.04
92a -6.1392 102a 0.1135 6.8
92a -6.1392 103a 0.1769 34.03
93a -6.1022 103a 0.1769 3.72
93a -6.1022 104a 0.3852 2.27
93a -6.1022 106a 0.6116 1.72

88 singlet∆E (eV): 5.63Osc. strength : 3.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 102a 0.1135 1.85
92a -6.1392 103a 0.1769 6.18
96a -5.6444 104a 0.3852 1.33
96a -5.6444 107a 0.6595 2.39
97a -4.9355 113a 1.1030 1.38
97a -4.9355 114a 1.1620 2.62
97a -4.9355 115a 1.1975 3.74
97a -4.9355 117a 1.3283 2.93
98a -4.9250 114a 1.1620 8.02
98a -4.9250 117a 1.3283 2.74

89 singlet∆E (eV): 5.65Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.6444 104a 0.3852 1.12
96a -5.6444 107a 0.6595 2.95
97a -4.9355 117a 1.3283 4.54
98a -4.9250 109a 0.8309 3.02
98a -4.9250 114a 1.1620 11.17
98a -4.9250 115a 1.1975 3.3
98a -4.9250 116a 1.2891 4.26
98a -4.9250 117a 1.3283 28.39
98a -4.9250 118a 1.4762 2.48
98a -4.9250 119a 1.5485 4.37

90 singlet∆E (eV): 5.66Osc. strength : 5.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 102a 0.1135 9.11
90a -6.4444 103a 0.1769 1.19
91a -6.4066 105a 0.4193 2.7
92a -6.1392 103a 0.1769 13.17
92a -6.1392 104a 0.3852 1.07
92a -6.1392 105a 0.4193 2.08
92a -6.1392 106a 0.6116 1.29
93a -6.1022 104a 0.3852 1.3
93a -6.1022 106a 0.6116 1.41
95a -5.9427 102a 0.1135 1.55

91 singlet∆E (eV): 5.68Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 102a 0.1135 3.18
91a -6.4066 102a 0.1135 6.15
91a -6.4066 104a 0.3852 1.3
91a -6.4066 105a 0.4193 1.78
92a -6.1392 103a 0.1769 9.21
92a -6.1392 104a 0.3852 1.26
92a -6.1392 105a 0.4193 1.2
92a -6.1392 106a 0.6116 1.3
93a -6.1022 106a 0.6116 2.27
95a -5.9427 105a 0.4193 2.09

92 singlet∆E (eV): 5.68Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 102a 0.1135 6.86
91a -6.4066 104a 0.3852 1.5
92a -6.1392 103a 0.1769 1.2
92a -6.1392 105a 0.4193 2.16
95a -5.9427 105a 0.4193 2.39
95a -5.9427 106a 0.6116 3.9
96a -5.6444 107a 0.6595 18.63
98a -4.9250 112a 0.9939 1.65
98a -4.9250 113a 1.1030 6.33
98a -4.9250 115a 1.1975 15.87

93 singlet∆E (eV): 5.70Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 102a 0.1135 1.47
96a -5.6444 107a 0.6595 2.47
96a -5.6444 109a 0.8309 1.56
97a -4.9355 117a 1.3283 4.01
97a -4.9355 119a 1.5485 1.03
98a -4.9250 115a 1.1975 4.33
98a -4.9250 116a 1.2891 1.68
99a -4.9126 115a 1.1975 5.96
99a -4.9126 117a 1.3283 13.15
99a -4.9126 119a 1.5485 3.8

94 singlet∆E (eV): 5.71Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 102a 0.1135 4.56
91a -6.4066 103a 0.1769 1.82
92a -6.1392 105a 0.4193 1.47
94a -6.0082 104a 0.3852 3.53
94a -6.0082 105a 0.4193 13.79
94a -6.0082 106a 0.6116 1.93
95a -5.9427 104a 0.3852 4.76
95a -5.9427 105a 0.4193 25.14
95a -5.9427 111a 0.9172 1.07
96a -5.6444 109a 0.8309 2.4

95 singlet∆E (eV): 5.72Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 102a 0.1135 1.97
91a -6.4066 102a 0.1135 3.64
92a -6.1392 102a 0.1135 1.11
92a -6.1392 105a 0.4193 2.56
93a -6.1022 104a 0.3852 1.1
95a -5.9427 106a 0.6116 1.21
95a -5.9427 107a 0.6595 1.18
97a -4.9355 114a 1.1620 1.45
97a -4.9355 116a 1.2891 1.25
99a -4.9126 114a 1.1620 12.92

96 singlet∆E (eV): 5.74Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 102a 0.1135 5.73
91a -6.4066 101a 0.0835 2.92
91a -6.4066 102a 0.1135 6.58
91a -6.4066 104a 0.3852 1.65
91a -6.4066 105a 0.4193 1.25
92a -6.1392 102a 0.1135 3.13
92a -6.1392 104a 0.3852 2.21
92a -6.1392 106a 0.6116 2.1
93a -6.1022 104a 0.3852 7.53
93a -6.1022 106a 0.6116 4.56

97 singlet∆E (eV): 5.75Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 102a 0.1135 1.76
90a -6.4444 105a 0.4193 1.22
91a -6.4066 102a 0.1135 7
91a -6.4066 103a 0.1769 2.09
92a -6.1392 105a 0.4193 3.94
93a -6.1022 104a 0.3852 2.7
95a -5.9427 104a 0.3852 11.37
95a -5.9427 105a 0.4193 5.28
95a -5.9427 106a 0.6116 8.08
95a -5.9427 107a 0.6595 1.97

98 singlet∆E (eV): 5.76Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 102a 0.1135 1.14
93a -6.1022 102a 0.1135 1.03
93a -6.1022 106a 0.6116 1.94
94a -6.0082 104a 0.3852 4.73
94a -6.0082 106a 0.6116 5.18
95a -5.9427 104a 0.3852 6
95a -5.9427 105a 0.4193 1.59
95a -5.9427 106a 0.6116 3.17
96a -5.6444 108a 0.7919 9.38
96a -5.6444 111a 0.9172 2.49

99 singlet∆E (eV): 5.77Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 102a 0.1135 3
92a -6.1392 105a 0.4193 1.96
93a -6.1022 102a 0.1135 1.24
94a -6.0082 105a 0.4193 10.27
94a -6.0082 106a 0.6116 4.13
95a -5.9427 104a 0.3852 28.2
95a -5.9427 106a 0.6116 2.45
95a -5.9427 110a 0.8820 2.42
96a -5.6444 108a 0.7919 1.77
96a -5.6444 109a 0.8309 1.19

100 singlet∆E (eV): 5.78Osc. strength : 6.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 101a 0.0835 1.83
91a -6.4066 101a 0.0835 3.34
94a -6.0082 105a 0.4193 1.36
96a -5.6444 108a 0.7919 1.44
97a -4.9355 111a 0.9172 1.23
97a -4.9355 113a 1.1030 1.44
97a -4.9355 114a 1.1620 1.43
97a -4.9355 115a 1.1975 7.45
97a -4.9355 116a 1.2891 38.42
97a -4.9355 117a 1.3283 4.57

101 singlet∆E (eV): 5.79Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 101a 0.0835 1.62
90a -6.4444 102a 0.1135 2.35
93a -6.1022 103a 0.1769 1.27
93a -6.1022 106a 0.6116 2.05
94a -6.0082 104a 0.3852 2.88
94a -6.0082 105a 0.4193 1.96
94a -6.0082 106a 0.6116 11.44
95a -5.9427 104a 0.3852 13
95a -5.9427 105a 0.4193 3.75
95a -5.9427 106a 0.6116 3.02

102 singlet∆E (eV): 5.80Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 103a 0.1769 1.17
88a -6.8806 101a 0.0835 1.46
90a -6.4444 101a 0.0835 18.1
91a -6.4066 101a 0.0835 2.68
91a -6.4066 102a 0.1135 1.17
91a -6.4066 112a 0.9939 1.84
92a -6.1392 105a 0.4193 1.31
92a -6.1392 112a 0.9939 1.23
92a -6.1392 113a 1.1030 1.11
93a -6.1022 101a 0.0835 1.74

103 singlet∆E (eV): 5.81Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 102a 0.1135 1.3
92a -6.1392 104a 0.3852 2.63
93a -6.1022 104a 0.3852 8.39
94a -6.0082 104a 0.3852 7.66
94a -6.0082 105a 0.4193 11.04
94a -6.0082 107a 0.6595 1.01
95a -5.9427 102a 0.1135 1.02
95a -5.9427 105a 0.4193 2.22
96a -5.6444 112a 0.9939 1.61
98a -4.9250 115a 1.1975 1.91

104 singlet∆E (eV): 5.81Osc. strength : 5.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 101a 0.0835 18.18
91a -6.4066 101a 0.0835 5.61
93a -6.1022 101a 0.0835 1.66
93a -6.1022 104a 0.3852 3.6
93a -6.1022 105a 0.4193 1.11
94a -6.0082 104a 0.3852 10.64
94a -6.0082 106a 0.6116 1.51
94a -6.0082 110a 0.8820 1.22
95a -5.9427 105a 0.4193 2.21
95a -5.9427 110a 0.8820 1.01

105 singlet∆E (eV): 5.82Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.83
90a -6.4444 101a 0.0835 10.93
91a -6.4066 101a 0.0835 1.86
91a -6.4066 102a 0.1135 1.23
92a -6.1392 103a 0.1769 1.99
92a -6.1392 106a 0.6116 1.38
93a -6.1022 101a 0.0835 1.22
93a -6.1022 104a 0.3852 7.86
93a -6.1022 105a 0.4193 1.26
94a -6.0082 104a 0.3852 1.65

106 singlet∆E (eV): 5.82Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.65
89a -6.6505 102a 0.1135 1.08
90a -6.4444 101a 0.0835 1.8
90a -6.4444 112a 0.9939 1.37
91a -6.4066 101a 0.0835 27.48
91a -6.4066 103a 0.1769 1.61
91a -6.4066 113a 1.1030 1.33
92a -6.1392 105a 0.4193 1.17
93a -6.1022 104a 0.3852 2.95
93a -6.1022 106a 0.6116 1.04

107 singlet∆E (eV): 5.83Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 101a 0.0835 3.41
90a -6.4444 103a 0.1769 1.27
90a -6.4444 106a 0.6116 1.88
91a -6.4066 101a 0.0835 10.51
91a -6.4066 113a 1.1030 1.07
92a -6.1392 110a 0.8820 1.18
92a -6.1392 112a 0.9939 2.57
93a -6.1022 106a 0.6116 4.49
93a -6.1022 112a 0.9939 1.59
94a -6.0082 104a 0.3852 2.02

108 singlet∆E (eV): 5.85Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 101a 0.0835 1.06
90a -6.4444 102a 0.1135 1.17
90a -6.4444 103a 0.1769 1.32
90a -6.4444 106a 0.6116 1.55
92a -6.1392 106a 0.6116 2.45
94a -6.0082 104a 0.3852 1.36
94a -6.0082 105a 0.4193 8.9
94a -6.0082 107a 0.6595 6.64
95a -5.9427 107a 0.6595 4.4
96a -5.6444 108a 0.7919 6.46

109 singlet∆E (eV): 5.85Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.5
89a -6.6505 101a 0.0835 1.89
90a -6.4444 103a 0.1769 5.76
90a -6.4444 106a 0.6116 1.25
91a -6.4066 101a 0.0835 9.29
91a -6.4066 105a 0.4193 1.12
92a -6.1392 112a 0.9939 1.93
93a -6.1022 112a 0.9939 1.45
94a -6.0082 104a 0.3852 5.89
94a -6.0082 105a 0.4193 1.42

110 singlet∆E (eV): 5.86Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.1022 104a 0.3852 1.59
93a -6.1022 105a 0.4193 1.19
94a -6.0082 105a 0.4193 2.27
98a -4.9250 110a 0.8820 3.71
98a -4.9250 114a 1.1620 2.81
98a -4.9250 116a 1.2891 1.84
98a -4.9250 118a 1.4762 9.15
98a -4.9250 119a 1.5485 19.41
98a -4.9250 120a 1.5946 7.06
98a -4.9250 121a 1.7323 6.36

111 singlet∆E (eV): 5.86Osc. strength : 5.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.33
94a -6.0082 104a 0.3852 3.7
94a -6.0082 105a 0.4193 2.69
94a -6.0082 107a 0.6595 1.6
95a -5.9427 106a 0.6116 2.1
96a -5.6444 109a 0.8309 1.61
96a -5.6444 111a 0.9172 2.09
98a -4.9250 110a 0.8820 1.33
98a -4.9250 115a 1.1975 3.44
98a -4.9250 118a 1.4762 4.41

112 singlet∆E (eV): 5.87Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 3.39
89a -6.6505 101a 0.0835 2.04
90a -6.4444 113a 1.1030 1.21
91a -6.4066 101a 0.0835 2.44
91a -6.4066 102a 0.1135 1.28
92a -6.1392 107a 0.6595 1.47
92a -6.1392 111a 0.9172 1.69
93a -6.1022 104a 0.3852 2.23
95a -5.9427 106a 0.6116 3.88
95a -5.9427 111a 0.9172 1.88

113 singlet∆E (eV): 5.88Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 102a 0.1135 1.81
90a -6.4444 101a 0.0835 3.15
90a -6.4444 102a 0.1135 3.33
92a -6.1392 102a 0.1135 1.27
92a -6.1392 103a 0.1769 1.28
92a -6.1392 106a 0.6116 1.24
92a -6.1392 112a 0.9939 1.35
93a -6.1022 102a 0.1135 1.38
93a -6.1022 104a 0.3852 2.36
93a -6.1022 105a 0.4193 40.21

114 singlet∆E (eV): 5.88Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 102a 0.1135 2.16
90a -6.4444 102a 0.1135 15.15
90a -6.4444 104a 0.3852 2.98
91a -6.4066 103a 0.1769 1.02
91a -6.4066 105a 0.4193 1.89
92a -6.1392 104a 0.3852 4.29
92a -6.1392 106a 0.6116 1.53
92a -6.1392 107a 0.6595 1.46
93a -6.1022 104a 0.3852 11.62
93a -6.1022 106a 0.6116 3.27

115 singlet∆E (eV): 5.89Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.14
89a -6.6505 102a 0.1135 2.2
90a -6.4444 102a 0.1135 2.31
90a -6.4444 113a 1.1030 1.29
91a -6.4066 102a 0.1135 1.85
91a -6.4066 103a 0.1769 1.47
92a -6.1392 110a 0.8820 1.21
93a -6.1022 105a 0.4193 4.36
94a -6.0082 104a 0.3852 2.47
94a -6.0082 107a 0.6595 3.72

116 singlet∆E (eV): 5.90Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.11
89a -6.6505 101a 0.0835 1.12
89a -6.6505 102a 0.1135 1.25
89a -6.6505 106a 0.6116 2.14
90a -6.4444 101a 0.0835 4.53
90a -6.4444 102a 0.1135 2.45
90a -6.4444 103a 0.1769 1.38
91a -6.4066 102a 0.1135 2.36
91a -6.4066 103a 0.1769 6.02
92a -6.1392 105a 0.4193 1.25

117 singlet∆E (eV): 5.91Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 102a 0.1135 1.25
90a -6.4444 102a 0.1135 1.62
92a -6.1392 104a 0.3852 2.74
92a -6.1392 113a 1.1030 1.37
93a -6.1022 103a 0.1769 1.88
93a -6.1022 104a 0.3852 2.33
93a -6.1022 105a 0.4193 7.22
93a -6.1022 106a 0.6116 8.91
94a -6.0082 105a 0.4193 1.05
94a -6.0082 106a 0.6116 5.3

118 singlet∆E (eV): 5.91Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 101a 0.0835 1.69
90a -6.4444 102a 0.1135 1.49
91a -6.4066 102a 0.1135 4.74
91a -6.4066 103a 0.1769 1.84
92a -6.1392 105a 0.4193 5.2
93a -6.1022 104a 0.3852 5.53
93a -6.1022 105a 0.4193 5.84
94a -6.0082 107a 0.6595 2.51
95a -5.9427 107a 0.6595 5.66
96a -5.6444 113a 1.1030 1.48

119 singlet∆E (eV): 5.92Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 105a 0.4193 1.8
93a -6.1022 105a 0.4193 2.74
94a -6.0082 104a 0.3852 5.01
94a -6.0082 106a 0.6116 6.02
94a -6.0082 108a 0.7919 1.29
95a -5.9427 107a 0.6595 2.29
96a -5.6444 104a 0.3852 1.36
96a -5.6444 108a 0.7919 5.04
96a -5.6444 109a 0.8309 14.38
96a -5.6444 110a 0.8820 4.6

120 singlet∆E (eV): 5.93Osc. strength : 7.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 101a 0.0835 1.63
91a -6.4066 112a 0.9939 1.51
95a -5.9427 106a 0.6116 1.02
95a -5.9427 107a 0.6595 2.01
96a -5.6444 109a 0.8309 12.18
97a -4.9355 118a 1.4762 1.07
98a -4.9250 114a 1.1620 2.1
98a -4.9250 115a 1.1975 1.37
98a -4.9250 118a 1.4762 1.32
98a -4.9250 119a 1.5485 4.12

121 singlet∆E (eV): 5.93Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 8.05
89a -6.6505 101a 0.0835 12.38
89a -6.6505 103a 0.1769 1.12
89a -6.6505 106a 0.6116 3.34
90a -6.4444 101a 0.0835 5.66
90a -6.4444 103a 0.1769 1.54
91a -6.4066 101a 0.0835 4.15
92a -6.1392 105a 0.4193 1.33
92a -6.1392 106a 0.6116 1.74
93a -6.1022 106a 0.6116 7.81

122 singlet∆E (eV): 5.93Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 102a 0.1135 5.7
90a -6.4444 101a 0.0835 1.07
90a -6.4444 103a 0.1769 1.14
90a -6.4444 112a 0.9939 2.09
90a -6.4444 113a 1.1030 1.87
91a -6.4066 101a 0.0835 10.34
91a -6.4066 102a 0.1135 1.27
91a -6.4066 103a 0.1769 2.09
91a -6.4066 111a 0.9172 4.86
91a -6.4066 112a 0.9939 8.13

123 singlet∆E (eV): 5.95Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.58
89a -6.6505 101a 0.0835 4.64
89a -6.6505 102a 0.1135 5.45
90a -6.4444 103a 0.1769 8.98
90a -6.4444 105a 0.4193 1.18
90a -6.4444 111a 0.9172 1.24
90a -6.4444 112a 0.9939 2.2
91a -6.4066 101a 0.0835 2.73
91a -6.4066 102a 0.1135 3.33
91a -6.4066 113a 1.1030 2.11

124 singlet∆E (eV): 5.95Osc. strength : 8.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.32
89a -6.6505 101a 0.0835 2.39
90a -6.4444 101a 0.0835 1.2
91a -6.4066 112a 0.9939 1.08
92a -6.1392 102a 0.1135 2.21
92a -6.1392 103a 0.1769 1.96
92a -6.1392 104a 0.3852 15.4
92a -6.1392 106a 0.6116 1.61
92a -6.1392 107a 0.6595 2.44
92a -6.1392 109a 0.8309 1.17

125 singlet∆E (eV): 5.95Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 112a 0.9939 1.06
91a -6.4066 103a 0.1769 6.88
91a -6.4066 106a 0.6116 1.1
92a -6.1392 104a 0.3852 7.51
93a -6.1022 104a 0.3852 1.6
94a -6.0082 105a 0.4193 2
95a -5.9427 112a 0.9939 1.75
96a -5.6444 109a 0.8309 1.6
97a -4.9355 118a 1.4762 1.88
98a -4.9250 114a 1.1620 2.03

126 singlet∆E (eV): 5.96Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.45
89a -6.6505 101a 0.0835 1.34
89a -6.6505 102a 0.1135 13.91
89a -6.6505 103a 0.1769 2.52
89a -6.6505 106a 0.6116 1
89a -6.6505 112a 0.9939 1.46
89a -6.6505 113a 1.1030 1.25
90a -6.4444 103a 0.1769 4.13
91a -6.4066 101a 0.0835 1.68
91a -6.4066 103a 0.1769 1.75

127 singlet∆E (eV): 5.97Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 102a 0.1135 1.46
89a -6.6505 106a 0.6116 3.3
90a -6.4444 103a 0.1769 1.72
91a -6.4066 103a 0.1769 5.86
91a -6.4066 106a 0.6116 1.21
93a -6.1022 105a 0.4193 1.78
93a -6.1022 106a 0.6116 2.93
94a -6.0082 107a 0.6595 1.95
95a -5.9427 107a 0.6595 2.08
95a -5.9427 108a 0.7919 1.05

128 singlet∆E (eV): 5.97Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 102a 0.1135 1.52
90a -6.4444 103a 0.1769 2.07
91a -6.4066 102a 0.1135 1.63
91a -6.4066 103a 0.1769 1.59
95a -5.9427 107a 0.6595 1.14
96a -5.6444 108a 0.7919 4.22
96a -5.6444 111a 0.9172 2.46
96a -5.6444 112a 0.9939 1.36
97a -4.9355 114a 1.1620 3.42
97a -4.9355 115a 1.1975 1.23

129 singlet∆E (eV): 5.97Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 103a 0.1769 1.89
90a -6.4444 103a 0.1769 5.58
91a -6.4066 102a 0.1135 2.6
91a -6.4066 103a 0.1769 7.07
91a -6.4066 111a 0.9172 1.09
91a -6.4066 112a 0.9939 1.49
92a -6.1392 104a 0.3852 2.94
93a -6.1022 104a 0.3852 1.62
93a -6.1022 105a 0.4193 3.3
94a -6.0082 104a 0.3852 1.86

130 singlet∆E (eV): 5.98Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 2.32
89a -6.6505 101a 0.0835 5.58
89a -6.6505 102a 0.1135 5.04
89a -6.6505 103a 0.1769 2.9
90a -6.4444 102a 0.1135 3.89
90a -6.4444 103a 0.1769 6.02
90a -6.4444 105a 0.4193 1.39
90a -6.4444 106a 0.6116 2
91a -6.4066 101a 0.0835 1.98
91a -6.4066 103a 0.1769 11.52

131 singlet∆E (eV): 5.99Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.56
90a -6.4444 102a 0.1135 2.58
90a -6.4444 103a 0.1769 6.39
91a -6.4066 103a 0.1769 1.92
92a -6.1392 104a 0.3852 1.4
92a -6.1392 107a 0.6595 1.14
94a -6.0082 106a 0.6116 2.58
95a -5.9427 104a 0.3852 1.23
96a -5.6444 108a 0.7919 5.97
96a -5.6444 110a 0.8820 2.13

132 singlet∆E (eV): 5.99Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 101a 0.0835 1.27
89a -6.6505 102a 0.1135 4.48
91a -6.4066 102a 0.1135 3.27
91a -6.4066 103a 0.1769 4.27
92a -6.1392 105a 0.4193 2.1
92a -6.1392 107a 0.6595 1.55
96a -5.6444 113a 1.1030 1.49
97a -4.9355 118a 1.4762 2.37
97a -4.9355 119a 1.5485 3.42
97a -4.9355 120a 1.5946 3.77

133 singlet∆E (eV): 6.00Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 102a 0.1135 13
91a -6.4066 102a 0.1135 2.38
91a -6.4066 103a 0.1769 5.99
91a -6.4066 111a 0.9172 1.18
92a -6.1392 107a 0.6595 1.58
94a -6.0082 107a 0.6595 5.21
95a -5.9427 111a 0.9172 1.16
96a -5.6444 109a 0.8309 3.22
96a -5.6444 110a 0.8820 1.35
96a -5.6444 112a 0.9939 7.87

134 singlet∆E (eV): 6.01Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 102a 0.1135 1.02
90a -6.4444 103a 0.1769 11.88
90a -6.4444 106a 0.6116 1.03
91a -6.4066 103a 0.1769 1.66
91a -6.4066 112a 0.9939 1.41
92a -6.1392 104a 0.3852 1.88
92a -6.1392 105a 0.4193 3.34
92a -6.1392 107a 0.6595 1.28
92a -6.1392 108a 0.7919 1.13
93a -6.1022 105a 0.4193 2.07

135 singlet∆E (eV): 6.01Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 101a 0.0835 10.06
89a -6.6505 103a 0.1769 1.49
89a -6.6505 106a 0.6116 1.12
89a -6.6505 113a 1.1030 1.13
90a -6.4444 102a 0.1135 2.16
90a -6.4444 103a 0.1769 4.03
90a -6.4444 106a 0.6116 3.14
92a -6.1392 104a 0.3852 3.13
92a -6.1392 105a 0.4193 2.02
92a -6.1392 106a 0.6116 1.49

136 singlet∆E (eV): 6.02Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.01
89a -6.6505 101a 0.0835 26.18
89a -6.6505 102a 0.1135 4.53
89a -6.6505 103a 0.1769 3.98
89a -6.6505 106a 0.6116 1.61
89a -6.6505 111a 0.9172 1.54
89a -6.6505 112a 0.9939 2.67
92a -6.1392 105a 0.4193 4.74
92a -6.1392 107a 0.6595 1.91
93a -6.1022 105a 0.4193 2.01

137 singlet∆E (eV): 6.04Osc. strength : 5.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 7.92
89a -6.6505 101a 0.0835 5.05
89a -6.6505 102a 0.1135 1.01
89a -6.6505 103a 0.1769 2.1
89a -6.6505 106a 0.6116 2.41
90a -6.4444 101a 0.0835 1.2
92a -6.1392 104a 0.3852 2.86
92a -6.1392 105a 0.4193 1.84
93a -6.1022 106a 0.6116 1.01
93a -6.1022 107a 0.6595 16.78

138 singlet∆E (eV): 6.04Osc. strength : 6.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 103a 0.1769 7.04
89a -6.6505 106a 0.6116 1.31
90a -6.4444 103a 0.1769 1.46
90a -6.4444 113a 1.1030 1.79
91a -6.4066 103a 0.1769 2.61
91a -6.4066 104a 0.3852 1.21
91a -6.4066 113a 1.1030 1.01
92a -6.1392 104a 0.3852 1.58
92a -6.1392 105a 0.4193 2.46
92a -6.1392 106a 0.6116 3.04

139 singlet∆E (eV): 6.06Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 101a 0.0835 1.03
87a -6.9696 103a 0.1769 1.03
88a -6.8806 101a 0.0835 9.04
89a -6.6505 101a 0.0835 7.21
90a -6.4444 101a 0.0835 1.83
93a -6.1022 106a 0.6116 1.01
93a -6.1022 107a 0.6595 6.28
93a -6.1022 111a 0.9172 1.9
93a -6.1022 112a 0.9939 1.06
94a -6.0082 113a 1.1030 1.2

140 singlet∆E (eV): 6.07Osc. strength : 4.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 3.02
88a -6.8806 103a 0.1769 1.4
89a -6.6505 101a 0.0835 3.36
89a -6.6505 103a 0.1769 7.06
92a -6.1392 107a 0.6595 2.81
96a -5.6444 110a 0.8820 2.09
96a -5.6444 113a 1.1030 1.43
96a -5.6444 114a 1.1620 1.1
97a -4.9355 117a 1.3283 4.1
97a -4.9355 118a 1.4762 3.46

141 singlet∆E (eV): 6.07Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 3.56
89a -6.6505 101a 0.0835 2.53
92a -6.1392 104a 0.3852 1.46
93a -6.1022 107a 0.6595 4.8
94a -6.0082 107a 0.6595 1.28
94a -6.0082 112a 0.9939 1.07
95a -5.9427 111a 0.9172 7.41
95a -5.9427 112a 0.9939 1.57
96a -5.6444 110a 0.8820 3.37
96a -5.6444 113a 1.1030 2.89

142 singlet∆E (eV): 6.09Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 101a 0.0835 1.05
88a -6.8806 101a 0.0835 4.01
89a -6.6505 101a 0.0835 3.21
89a -6.6505 102a 0.1135 1.49
89a -6.6505 103a 0.1769 1.27
89a -6.6505 106a 0.6116 1.31
90a -6.4444 101a 0.0835 1.11
90a -6.4444 102a 0.1135 1.72
90a -6.4444 103a 0.1769 1.13
93a -6.1022 106a 0.6116 2.63

143 singlet∆E (eV): 6.11Osc. strength : 5.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 102a 0.1135 1.12
89a -6.6505 103a 0.1769 9.44
89a -6.6505 106a 0.6116 1.37
90a -6.4444 104a 0.3852 2.11
91a -6.4066 107a 0.6595 1.29
92a -6.1392 107a 0.6595 6.05
93a -6.1022 107a 0.6595 1.63
93a -6.1022 111a 0.9172 2.86
93a -6.1022 112a 0.9939 3.22
94a -6.0082 104a 0.3852 1.2

144 singlet∆E (eV): 6.12Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 1.72
89a -6.6505 101a 0.0835 1.12
89a -6.6505 102a 0.1135 2.83
89a -6.6505 103a 0.1769 5.2
92a -6.1392 107a 0.6595 6.56
93a -6.1022 107a 0.6595 2.01
94a -6.0082 108a 0.7919 3.91
94a -6.0082 111a 0.9172 3.68
95a -5.9427 107a 0.6595 1.42
95a -5.9427 108a 0.7919 4.76

145 singlet∆E (eV): 6.12Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 2.82
88a -6.8806 103a 0.1769 1.02
89a -6.6505 103a 0.1769 4.32
92a -6.1392 107a 0.6595 5.44
93a -6.1022 107a 0.6595 2.71
95a -5.9427 108a 0.7919 1.56
95a -5.9427 109a 0.8309 1.73
96a -5.6444 113a 1.1030 1.13
97a -4.9355 123a 1.9464 1.29
98a -4.9250 116a 1.2891 1.37

146 singlet∆E (eV): 6.13Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 101a 0.0835 1.85
88a -6.8806 103a 0.1769 3.68
89a -6.6505 103a 0.1769 14.71
89a -6.6505 112a 0.9939 1.42
89a -6.6505 113a 1.1030 1.92
90a -6.4444 106a 0.6116 1.07
92a -6.1392 106a 0.6116 2.26
93a -6.1022 111a 0.9172 1.48
94a -6.0082 107a 0.6595 1.02
94a -6.0082 110a 0.8820 4

147 singlet∆E (eV): 6.14Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 4.06
89a -6.6505 102a 0.1135 1.56
89a -6.6505 106a 0.6116 1.31
90a -6.4444 107a 0.6595 1.13
91a -6.4066 107a 0.6595 1.14
92a -6.1392 104a 0.3852 1.04
92a -6.1392 107a 0.6595 7.61
93a -6.1022 104a 0.3852 1.65
93a -6.1022 107a 0.6595 6.56
93a -6.1022 109a 0.8309 1.56

148 singlet∆E (eV): 6.16Osc. strength : 7.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.1392 104a 0.3852 1.01
93a -6.1022 111a 0.9172 1.75
94a -6.0082 108a 0.7919 1.36
94a -6.0082 112a 0.9939 4.41
94a -6.0082 113a 1.1030 1.7
95a -5.9427 108a 0.7919 1.44
95a -5.9427 109a 0.8309 1.47
95a -5.9427 112a 0.9939 1.1
95a -5.9427 113a 1.1030 1.47
96a -5.6444 112a 0.9939 1.38

149 singlet∆E (eV): 6.17Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 104a 0.3852 1.12
90a -6.4444 105a 0.4193 6.87
91a -6.4066 102a 0.1135 3.15
91a -6.4066 103a 0.1769 1.41
91a -6.4066 104a 0.3852 1.3
92a -6.1392 105a 0.4193 2.27
93a -6.1022 108a 0.7919 2.02
93a -6.1022 111a 0.9172 1.44
93a -6.1022 112a 0.9939 1.31
95a -5.9427 109a 0.8309 12.48

150 singlet∆E (eV): 6.17Osc. strength : 9.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 103a 0.1769 2.51
89a -6.6505 106a 0.6116 1.16
89a -6.6505 113a 1.1030 1.28
94a -6.0082 108a 0.7919 3.26
94a -6.0082 109a 0.8309 1.32
94a -6.0082 113a 1.1030 1.73
95a -5.9427 108a 0.7919 8.39
95a -5.9427 109a 0.8309 8.46
96a -5.6444 114a 1.1620 8.82
96a -5.6444 116a 1.2891 2.64

151 singlet∆E (eV): 6.18Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 105a 0.4193 1.81
90a -6.4444 106a 0.6116 2.2
92a -6.1392 106a 0.6116 5.49
93a -6.1022 111a 0.9172 3.84
94a -6.0082 108a 0.7919 3.82
94a -6.0082 113a 1.1030 1.66
95a -5.9427 109a 0.8309 1.6
95a -5.9427 110a 0.8820 6.66
95a -5.9427 111a 0.9172 5.48
95a -5.9427 112a 0.9939 2.19

152 singlet∆E (eV): 6.19Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 106a 0.6116 3.31
90a -6.4444 102a 0.1135 8.5
90a -6.4444 103a 0.1769 3.09
90a -6.4444 104a 0.3852 2.27
90a -6.4444 109a 0.8309 1.47
91a -6.4066 102a 0.1135 2.27
91a -6.4066 104a 0.3852 4.95
91a -6.4066 105a 0.4193 31.23
92a -6.1392 106a 0.6116 2.79
92a -6.1392 108a 0.7919 1.03

153 singlet∆E (eV): 6.20Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 106a 0.6116 1.95
90a -6.4444 102a 0.1135 1.74
90a -6.4444 103a 0.1769 2.49
90a -6.4444 105a 0.4193 4.44
91a -6.4066 105a 0.4193 8.74
92a -6.1392 108a 0.7919 1.06
92a -6.1392 111a 0.9172 1.8
93a -6.1022 106a 0.6116 1.9
93a -6.1022 111a 0.9172 2.46
94a -6.0082 107a 0.6595 1.21

154 singlet∆E (eV): 6.20Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 106a 0.6116 4.94
91a -6.4066 104a 0.3852 1.43
91a -6.4066 105a 0.4193 2.75
92a -6.1392 111a 0.9172 1.3
93a -6.1022 106a 0.6116 1.21
93a -6.1022 108a 0.7919 5.01
93a -6.1022 111a 0.9172 4.18
94a -6.0082 108a 0.7919 8.87
94a -6.0082 109a 0.8309 5.26
94a -6.0082 111a 0.9172 2.7

155 singlet∆E (eV): 6.20Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 103a 0.1769 1.92
90a -6.4444 105a 0.4193 1.5
91a -6.4066 105a 0.4193 1.74
93a -6.1022 111a 0.9172 2.52
94a -6.0082 108a 0.7919 9.09
94a -6.0082 111a 0.9172 1.68
95a -5.9427 109a 0.8309 2.32
95a -5.9427 113a 1.1030 2.16
96a -5.6444 115a 1.1975 2.35
97a -4.9355 118a 1.4762 1.2

156 singlet∆E (eV): 6.21Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 2.01
92a -6.1392 104a 0.3852 1.09
92a -6.1392 106a 0.6116 3.06
93a -6.1022 106a 0.6116 1.18
94a -6.0082 108a 0.7919 3.44
94a -6.0082 109a 0.8309 5.48
94a -6.0082 111a 0.9172 6.53
94a -6.0082 112a 0.9939 3.62
95a -5.9427 108a 0.7919 7.04
95a -5.9427 109a 0.8309 9.43

157 singlet∆E (eV): 6.21Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 1.68
90a -6.4444 104a 0.3852 1.39
90a -6.4444 105a 0.4193 1.04
92a -6.1392 104a 0.3852 1.01
92a -6.1392 112a 0.9939 1.03
93a -6.1022 109a 0.8309 1.58
94a -6.0082 107a 0.6595 1
94a -6.0082 110a 0.8820 1.02
94a -6.0082 113a 1.1030 1.54
95a -5.9427 104a 0.3852 1.54

158 singlet∆E (eV): 6.22Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 103a 0.1769 1.64
90a -6.4444 105a 0.4193 16.16
91a -6.4066 102a 0.1135 3.77
91a -6.4066 103a 0.1769 2.58
91a -6.4066 104a 0.3852 5.46
91a -6.4066 109a 0.8309 1.73
92a -6.1392 108a 0.7919 4.05
93a -6.1022 105a 0.4193 1.54
93a -6.1022 108a 0.7919 7.8
94a -6.0082 108a 0.7919 1.99

159 singlet∆E (eV): 6.23Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 101a 0.0835 2.21
87a -6.9696 102a 0.1135 1.58
88a -6.8806 103a 0.1769 13.19
90a -6.4444 104a 0.3852 3.62
91a -6.4066 104a 0.3852 2.61
92a -6.1392 107a 0.6595 1.63
93a -6.1022 108a 0.7919 2.02
93a -6.1022 109a 0.8309 1.97
93a -6.1022 111a 0.9172 2.93
94a -6.0082 109a 0.8309 3.16

160 singlet∆E (eV): 6.23Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 103a 0.1769 1.34
89a -6.6505 103a 0.1769 1.45
89a -6.6505 107a 0.6595 1.31
90a -6.4444 104a 0.3852 4.29
90a -6.4444 105a 0.4193 2.08
90a -6.4444 106a 0.6116 1.16
92a -6.1392 106a 0.6116 2.3
92a -6.1392 109a 0.8309 1.07
93a -6.1022 106a 0.6116 2.9
93a -6.1022 111a 0.9172 1.9

161 singlet∆E (eV): 6.24Osc. strength : 2.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 102a 0.1135 8.9
87a -6.9696 103a 0.1769 1.45
87a -6.9696 104a 0.3852 2.27
88a -6.8806 102a 0.1135 5.96
88a -6.8806 103a 0.1769 1.86
88a -6.8806 104a 0.3852 1.15
90a -6.4444 104a 0.3852 2.44
91a -6.4066 104a 0.3852 9.19
92a -6.1392 109a 0.8309 2.79
93a -6.1022 108a 0.7919 1.08

162 singlet∆E (eV): 6.25Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 101a 0.0835 1.21
87a -6.9696 104a 0.3852 1.08
88a -6.8806 102a 0.1135 1.59
88a -6.8806 103a 0.1769 3.84
89a -6.6505 106a 0.6116 2.78
89a -6.6505 107a 0.6595 1.6
90a -6.4444 104a 0.3852 8.08
91a -6.4066 105a 0.4193 3.11
91a -6.4066 106a 0.6116 1.15
92a -6.1392 108a 0.7919 5.28

163 singlet∆E (eV): 6.25Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 102a 0.1135 5.59
87a -6.9696 103a 0.1769 3.01
87a -6.9696 104a 0.3852 2.21
88a -6.8806 102a 0.1135 13.07
88a -6.8806 103a 0.1769 1.25
90a -6.4444 104a 0.3852 1.52
90a -6.4444 105a 0.4193 1.57
91a -6.4066 104a 0.3852 1.59
91a -6.4066 105a 0.4193 1.52
92a -6.1392 107a 0.6595 4.63

164 singlet∆E (eV): 6.26Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 101a 0.0835 3.24
87a -6.9696 102a 0.1135 2.07
87a -6.9696 103a 0.1769 1.63
88a -6.8806 102a 0.1135 9.67
88a -6.8806 103a 0.1769 6.87
89a -6.6505 103a 0.1769 6.77
90a -6.4444 104a 0.3852 1.02
91a -6.4066 104a 0.3852 1.16
93a -6.1022 107a 0.6595 5.21
93a -6.1022 110a 0.8820 1.61

165 singlet∆E (eV): 6.27Osc. strength : 5.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 3.87
90a -6.4444 104a 0.3852 4.13
90a -6.4444 105a 0.4193 9.3
91a -6.4066 104a 0.3852 10.96
91a -6.4066 105a 0.4193 7.09
91a -6.4066 110a 0.8820 2.02
93a -6.1022 108a 0.7919 2.57
95a -5.9427 108a 0.7919 1.31
95a -5.9427 113a 1.1030 1.25
96a -5.6444 115a 1.1975 4.26

166 singlet∆E (eV): 6.28Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 102a 0.1135 2.64
88a -6.8806 102a 0.1135 1.96
88a -6.8806 103a 0.1769 1.19
90a -6.4444 105a 0.4193 6.47
91a -6.4066 104a 0.3852 1.5
91a -6.4066 105a 0.4193 1.61
92a -6.1392 109a 0.8309 1.19
92a -6.1392 111a 0.9172 2.4
93a -6.1022 109a 0.8309 2.83
93a -6.1022 113a 1.1030 1.04

167 singlet∆E (eV): 6.29Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 101a 0.0835 2.01
87a -6.9696 102a 0.1135 11.23
87a -6.9696 103a 0.1769 1.4
87a -6.9696 104a 0.3852 1.89
88a -6.8806 103a 0.1769 2.8
89a -6.6505 103a 0.1769 1.33
90a -6.4444 104a 0.3852 1.12
91a -6.4066 104a 0.3852 3.63
93a -6.1022 108a 0.7919 2.63
93a -6.1022 113a 1.1030 1.15

168 singlet∆E (eV): 6.29Osc. strength : 6.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 101a 0.0835 1.91
87a -6.9696 102a 0.1135 6.46
87a -6.9696 104a 0.3852 1.21
88a -6.8806 103a 0.1769 4.23
89a -6.6505 106a 0.6116 1.29
90a -6.4444 105a 0.4193 1.52
91a -6.4066 104a 0.3852 13.78
92a -6.1392 108a 0.7919 1.56
93a -6.1022 108a 0.7919 4.18
93a -6.1022 109a 0.8309 5.47

169 singlet∆E (eV): 6.30Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 1.16
89a -6.6505 104a 0.3852 1.02
89a -6.6505 106a 0.6116 3.69
90a -6.4444 104a 0.3852 2.29
90a -6.4444 105a 0.4193 4.53
91a -6.4066 104a 0.3852 1.3
92a -6.1392 111a 0.9172 1.7
92a -6.1392 114a 1.1620 1.07
93a -6.1022 108a 0.7919 4.45
93a -6.1022 109a 0.8309 6.84

170 singlet∆E (eV): 6.30Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 102a 0.1135 5.9
87a -6.9696 103a 0.1769 1.65
88a -6.8806 103a 0.1769 2.15
90a -6.4444 104a 0.3852 7.5
91a -6.4066 104a 0.3852 1.59
93a -6.1022 108a 0.7919 1.93
93a -6.1022 109a 0.8309 2.45
94a -6.0082 108a 0.7919 1.99
94a -6.0082 112a 0.9939 2.44
94a -6.0082 113a 1.1030 1.06

171 singlet∆E (eV): 6.31Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 102a 0.1135 3.09
87a -6.9696 103a 0.1769 1.17
88a -6.8806 102a 0.1135 2.74
88a -6.8806 103a 0.1769 7.44
89a -6.6505 106a 0.6116 1.08
89a -6.6505 110a 0.8820 1.05
89a -6.6505 111a 0.9172 1.25
92a -6.1392 107a 0.6595 1.04
93a -6.1022 106a 0.6116 1.77
93a -6.1022 107a 0.6595 2.28

172 singlet∆E (eV): 6.31Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 102a 0.1135 1.24
87a -6.9696 103a 0.1769 1.1
91a -6.4066 107a 0.6595 1.06
92a -6.1392 108a 0.7919 3.7
92a -6.1392 109a 0.8309 4.67
92a -6.1392 110a 0.8820 1.14
93a -6.1022 108a 0.7919 1.64
93a -6.1022 109a 0.8309 5.44
93a -6.1022 111a 0.9172 2.05
93a -6.1022 112a 0.9939 2.02

173 singlet∆E (eV): 6.32Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 106a 0.6116 1.7
90a -6.4444 104a 0.3852 1.28
90a -6.4444 105a 0.4193 1.95
90a -6.4444 107a 0.6595 1.78
92a -6.1392 109a 0.8309 2.65
92a -6.1392 110a 0.8820 1.04
92a -6.1392 111a 0.9172 5.41
92a -6.1392 112a 0.9939 1.58
93a -6.1022 106a 0.6116 1.24
93a -6.1022 108a 0.7919 2.78

174 singlet∆E (eV): 6.34Osc. strength : 7.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 102a 0.1135 1.09
88a -6.8806 102a 0.1135 5.58
89a -6.6505 105a 0.4193 3.12
90a -6.4444 104a 0.3852 12.51
90a -6.4444 111a 0.9172 1.06
91a -6.4066 107a 0.6595 1.44
92a -6.1392 109a 0.8309 1.93
92a -6.1392 110a 0.8820 4.25
92a -6.1392 111a 0.9172 1.65
93a -6.1022 108a 0.7919 5.24

175 singlet∆E (eV): 6.35Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 105a 0.4193 3.55
92a -6.1392 108a 0.7919 2.9
92a -6.1392 110a 0.8820 1.6
92a -6.1392 112a 0.9939 1.08
92a -6.1392 113a 1.1030 1.12
93a -6.1022 105a 0.4193 1.66
93a -6.1022 108a 0.7919 8.77
93a -6.1022 109a 0.8309 3.3
93a -6.1022 111a 0.9172 9.3
93a -6.1022 114a 1.1620 1.41

176 singlet∆E (eV): 6.35Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 113a 1.1030 1.07
91a -6.4066 104a 0.3852 2.66
91a -6.4066 105a 0.4193 1.2
91a -6.4066 106a 0.6116 1.4
91a -6.4066 107a 0.6595 4.64
92a -6.1392 108a 0.7919 9.03
92a -6.1392 109a 0.8309 2.33
92a -6.1392 110a 0.8820 1.23
92a -6.1392 111a 0.9172 1.44
92a -6.1392 112a 0.9939 5.24

177 singlet∆E (eV): 6.36Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 106a 0.6116 1.89
89a -6.6505 106a 0.6116 3.63
89a -6.6505 107a 0.6595 1.84
89a -6.6505 110a 0.8820 2.08
89a -6.6505 111a 0.9172 2.51
89a -6.6505 113a 1.1030 1.29
90a -6.4444 104a 0.3852 1.27
90a -6.4444 105a 0.4193 1.47
91a -6.4066 107a 0.6595 4.83
92a -6.1392 106a 0.6116 2.15

178 singlet∆E (eV): 6.36Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 104a 0.3852 1.29
92a -6.1392 108a 0.7919 1.35
92a -6.1392 111a 0.9172 1.34
97a -4.9355 120a 1.5946 10.38
97a -4.9355 122a 1.8858 4.54
97a -4.9355 123a 1.9464 37.23
97a -4.9355 124a 2.1232 3.88
97a -4.9355 125a 2.1807 2.13
97a -4.9355 129a 2.5112 4.44
97a -4.9355 131a 2.6201 1.43

179 singlet∆E (eV): 6.36Osc. strength : 5.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 102a 0.1135 2.15
87a -6.9696 103a 0.1769 1.84
88a -6.8806 102a 0.1135 1.95
88a -6.8806 103a 0.1769 2.28
89a -6.6505 105a 0.4193 2.78
90a -6.4444 104a 0.3852 6.55
91a -6.4066 105a 0.4193 1.53
91a -6.4066 107a 0.6595 4.82
92a -6.1392 109a 0.8309 1.17
92a -6.1392 110a 0.8820 1.85

180 singlet∆E (eV): 6.37Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 106a 0.6116 1.2
91a -6.4066 104a 0.3852 3.45
91a -6.4066 106a 0.6116 1.28
91a -6.4066 107a 0.6595 1.06
92a -6.1392 106a 0.6116 1.73
92a -6.1392 108a 0.7919 10.23
92a -6.1392 110a 0.8820 1.07
92a -6.1392 111a 0.9172 2.53
92a -6.1392 112a 0.9939 1.58
93a -6.1022 109a 0.8309 4.05

181 singlet∆E (eV): 6.38Osc. strength : 5.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 105a 0.4193 1.29
92a -6.1392 109a 0.8309 2.81
92a -6.1392 113a 1.1030 1.54
93a -6.1022 108a 0.7919 1.92
93a -6.1022 109a 0.8309 6.07
93a -6.1022 110a 0.8820 9.61
93a -6.1022 116a 1.2891 1.29
94a -6.0082 110a 0.8820 3.37
95a -5.9427 113a 1.1030 5.67
96a -5.6444 114a 1.1620 1.35

182 singlet∆E (eV): 6.38Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 104a 0.3852 1.19
89a -6.6505 105a 0.4193 2.6
90a -6.4444 105a 0.4193 3.47
90a -6.4444 107a 0.6595 1.51
91a -6.4066 105a 0.4193 1.3
91a -6.4066 107a 0.6595 10.32
92a -6.1392 104a 0.3852 1.24
92a -6.1392 108a 0.7919 6.28
92a -6.1392 110a 0.8820 8.91
92a -6.1392 111a 0.9172 1.97

183 singlet∆E (eV): 6.39Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 105a 0.4193 3.71
89a -6.6505 107a 0.6595 1.4
91a -6.4066 105a 0.4193 1.86
92a -6.1392 109a 0.8309 7.15
92a -6.1392 110a 0.8820 12.95
92a -6.1392 111a 0.9172 1.76
93a -6.1022 108a 0.7919 3.48
93a -6.1022 110a 0.8820 7.32
93a -6.1022 112a 0.9939 4.17
94a -6.0082 108a 0.7919 1.48

184 singlet∆E (eV): 6.40Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 107a 0.6595 1.16
92a -6.1392 108a 0.7919 1.58
92a -6.1392 109a 0.8309 3.25
92a -6.1392 113a 1.1030 1.21
94a -6.0082 108a 0.7919 2.58
94a -6.0082 112a 0.9939 4.21
95a -5.9427 113a 1.1030 3
95a -5.9427 116a 1.2891 1.18
98a -4.9250 120a 1.5946 7.81
98a -4.9250 122a 1.8858 2.02

185 singlet∆E (eV): 6.40Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 107a 0.6595 2.07
91a -6.4066 105a 0.4193 1.58
91a -6.4066 107a 0.6595 6.94
92a -6.1392 109a 0.8309 1.34
92a -6.1392 110a 0.8820 8.02
93a -6.1022 108a 0.7919 2.76
93a -6.1022 109a 0.8309 1.92
94a -6.0082 108a 0.7919 1.7
94a -6.0082 110a 0.8820 2.04
94a -6.0082 112a 0.9939 3.71

186 singlet∆E (eV): 6.41Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 104a 0.3852 1.66
90a -6.4444 106a 0.6116 1.06
90a -6.4444 107a 0.6595 1.43
91a -6.4066 107a 0.6595 19.21
92a -6.1392 109a 0.8309 2.37
92a -6.1392 110a 0.8820 1.3
92a -6.1392 111a 0.9172 2.08
92a -6.1392 113a 1.1030 2.99
93a -6.1022 108a 0.7919 1.01
93a -6.1022 109a 0.8309 2.1

187 singlet∆E (eV): 6.41Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 107a 0.6595 2.79
93a -6.1022 112a 0.9939 1.17
95a -5.9427 114a 1.1620 1.95
97a -4.9355 118a 1.4762 1.41
97a -4.9355 121a 1.7323 5.89
97a -4.9355 122a 1.8858 1.9
97a -4.9355 123a 1.9464 4.07
97a -4.9355 124a 2.1232 20.22
97a -4.9355 127a 2.3549 3.71
97a -4.9355 129a 2.5112 3.63

188 singlet∆E (eV): 6.43Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 107a 0.6595 3.81
92a -6.1392 108a 0.7919 6.64
92a -6.1392 109a 0.8309 1.86
92a -6.1392 110a 0.8820 3.77
92a -6.1392 112a 0.9939 2.52
94a -6.0082 108a 0.7919 1.89
94a -6.0082 109a 0.8309 1.82
94a -6.0082 113a 1.1030 3.55
95a -5.9427 112a 0.9939 4.61
95a -5.9427 113a 1.1030 2.93

189 singlet∆E (eV): 6.44Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.4444 107a 0.6595 1.45
91a -6.4066 107a 0.6595 2.07
97a -4.9355 121a 1.7323 12.47
97a -4.9355 122a 1.8858 9.88
97a -4.9355 123a 1.9464 4.69
97a -4.9355 125a 2.1807 13.35
97a -4.9355 128a 2.4798 7.17
97a -4.9355 129a 2.5112 2.58
97a -4.9355 131a 2.6201 3.06
97a -4.9355 136a 3.1058 1.59

190 singlet∆E (eV): 6.44Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 104a 0.3852 1.47
89a -6.6505 105a 0.4193 4.05
90a -6.4444 106a 0.6116 2.6
90a -6.4444 107a 0.6595 21.92
91a -6.4066 107a 0.6595 1.94
92a -6.1392 107a 0.6595 1.05
92a -6.1392 108a 0.7919 2.32
92a -6.1392 110a 0.8820 3.87
92a -6.1392 111a 0.9172 1
92a -6.1392 113a 1.1030 3.23

191 singlet∆E (eV): 6.45Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 103a 0.1769 1.06
89a -6.6505 104a 0.3852 3.93
89a -6.6505 105a 0.4193 2.07
91a -6.4066 113a 1.1030 1.06
92a -6.1392 108a 0.7919 1.75
92a -6.1392 109a 0.8309 21.38
92a -6.1392 110a 0.8820 4.54
92a -6.1392 111a 0.9172 1.06
92a -6.1392 112a 0.9939 2.35
93a -6.1022 109a 0.8309 1.58

192 singlet∆E (eV): 6.45Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 104a 0.3852 1.53
89a -6.6505 105a 0.4193 4.55
92a -6.1392 109a 0.8309 3.48
93a -6.1022 110a 0.8820 1.32
93a -6.1022 111a 0.9172 1.79
93a -6.1022 113a 1.1030 1.53
94a -6.0082 110a 0.8820 2.61
94a -6.0082 111a 0.9172 5.31
95a -5.9427 109a 0.8309 1.35
95a -5.9427 112a 0.9939 6.87

193 singlet∆E (eV): 6.46Osc. strength : 4.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 104a 0.3852 13.24
89a -6.6505 105a 0.4193 14.81
89a -6.6505 107a 0.6595 4.41
91a -6.4066 107a 0.6595 1.77
92a -6.1392 108a 0.7919 3.68
92a -6.1392 109a 0.8309 1.27
92a -6.1392 110a 0.8820 2.24
92a -6.1392 111a 0.9172 1.02
92a -6.1392 112a 0.9939 6.96
92a -6.1392 113a 1.1030 1.46

194 singlet∆E (eV): 6.47Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9696 101a 0.0835 1.44
89a -6.6505 104a 0.3852 6.8
89a -6.6505 105a 0.4193 6.12
90a -6.4444 107a 0.6595 12.95
92a -6.1392 108a 0.7919 1.28
93a -6.1022 108a 0.7919 1.4
93a -6.1022 112a 0.9939 2.18
93a -6.1022 113a 1.1030 4.98
93a -6.1022 116a 1.2891 1.13
94a -6.0082 114a 1.1620 3.63

195 singlet∆E (eV): 6.48Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 1.32
88a -6.8806 103a 0.1769 1.61
89a -6.6505 102a 0.1135 1.8
89a -6.6505 104a 0.3852 8.89
89a -6.6505 105a 0.4193 16.26
90a -6.4444 107a 0.6595 5.54
91a -6.4066 106a 0.6116 1.65
92a -6.1392 111a 0.9172 1.73
92a -6.1392 112a 0.9939 4.16
93a -6.1022 110a 0.8820 1.35

196 singlet∆E (eV): 6.49Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 1.28
89a -6.6505 103a 0.1769 1.17
89a -6.6505 104a 0.3852 13.2
89a -6.6505 105a 0.4193 9.12
89a -6.6505 106a 0.6116 1.98
89a -6.6505 109a 0.8309 1.12
90a -6.4444 113a 1.1030 1.19
92a -6.1392 108a 0.7919 1.77
92a -6.1392 111a 0.9172 4.04
92a -6.1392 113a 1.1030 1.69

197 singlet∆E (eV): 6.50Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 1.69
88a -6.8806 103a 0.1769 1.32
89a -6.6505 105a 0.4193 2.44
89a -6.6505 107a 0.6595 1.82
90a -6.4444 107a 0.6595 3.75
91a -6.4066 107a 0.6595 1.13
92a -6.1392 114a 1.1620 1.68
93a -6.1022 112a 0.9939 1.56
94a -6.0082 114a 1.1620 1.04
94a -6.0082 117a 1.3283 1.03

198 singlet∆E (eV): 6.51Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.8806 102a 0.1135 1.32
89a -6.6505 105a 0.4193 2.69
89a -6.6505 107a 0.6595 2.16
90a -6.4444 107a 0.6595 4.69
90a -6.4444 109a 0.8309 1.48
91a -6.4066 107a 0.6595 2.04
92a -6.1392 109a 0.8309 2.03
92a -6.1392 113a 1.1030 5.4
93a -6.1022 113a 1.1030 12.72
93a -6.1022 114a 1.1620 3.72

199 singlet∆E (eV): 6.51Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6505 104a 0.3852 2.89
89a -6.6505 107a 0.6595 3.17
93a -6.1022 113a 1.1030 1.31
93a -6.1022 114a 1.1620 1.55
94a -6.0082 114a 1.1620 1.71
94a -6.0082 115a 1.1975 1.51
95a -5.9427 116a 1.2891 3.23
97a -4.9355 124a 2.1232 2.53
98a -4.9250 125a 2.1807 4.13
99a -4.9126 123a 1.9464 4.11

200 singlet∆E (eV): 6.53Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4066 108a 0.7919 1.9
92a -6.1392 113a 1.1030 3.31
92a -6.1392 114a 1.1620 1.02
92a -6.1392 116a 1.2891 1.05
93a -6.1022 114a 1.1620 1.11
94a -6.0082 113a 1.1030 1.07
94a -6.0082 114a 1.1620 5.19
94a -6.0082 116a 1.2891 9.33
94a -6.0082 117a 1.3283 1.5
95a -5.9427 115a 1.1975 1.57

Final results

Total Energy -1891.56629064 Eh
Final Single Point Energy -1891.48358977
CPCM Dielectric -0.91764636 Eh
Nuclear Repulsion 2544.86275677 Eh

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