GENERAL INFO

Title: /Principal_dataset/3g 3g-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328755
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H9ClN6O2S2
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 1.748933
S2 C20 1.750411
H3 C11 1.084329
N4 C23 1.382911
N4 H27 1.010221
N4 H28 1.021776
N5 H29 1.023876
N5 H30 1.010536
N5 C17 1.378026
O6 C26 1.279275
O7 C16 1.281527
C8 C15 1.518699
C8 H31 1.092880
C8 C12 1.519147
C8 C25 1.515702
C9 H32 1.084705
C9 C11 1.385852
C9 C10 1.386192
C10 H33 1.080902
C10 C12 1.393684
C11 C13 1.384814
C12 C14 1.397647
C13 H34 1.083641
C13 C14 1.386559
C14 Cl35 1.739782
C15 C17 1.389019
C15 C16 1.423531
C16 N18 1.356991
C17 N19 1.344972
N18 C20 1.337347
N19 C20 1.341108
N21 C23 1.341257
N21 C22 1.343472
C22 N24 1.335921
C23 C25 1.394194
N24 C26 1.359108
C25 C26 1.422702

Solvation input

CPCM Dielectric -0.89752649Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 1.5200
C 1.8500
Cl 2.3800

Total SCF energy

Value Units
Total Energy -2311.73484871 Eh
Nuclear Repulsion 2763.94551671 Eh
Electronic Energy -5075.68036541 Eh
One Electron Energy -8772.81111466 Eh
Two Electron Energy 3697.13074925 Eh
Potential Energy -4615.70005625 Eh
Kinetic Energy 2303.96520755 Eh
Virial Ratio 2.00337229

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 9.70519 -7.06035 2.64484
y 2.81038 -2.84065 -0.03027
z 8.62851 2.67191 11.30042
μ [Debye] 29.49971

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 -84.955895 0.00 0 0.0000
1 singlet -84.819982 3.70 29829 335.245 1.54E-02 -1.27E-01 5.56E-02 3.88E-01 4.12E-01
2 singlet -84.817926 3.75 30280 330.249 4.91E-02 6.84E-01 -1.95E-01 1.67E-01 7.31E-01
3 singlet -84.809828 3.97 32058 311.940 3.68E-02 6.03E-01 -5.17E-02 -1.07E-01 6.15E-01
4 singlet -84.805519 4.09 33004 303.001 4.05E-02 -3.70E-01 1.67E-01 4.89E-01 6.35E-01
5 singlet -84.804957 4.11 33127 301.874 9.61E-02 4.04E-01 -1.29E-01 8.80E-01 9.77E-01
6 singlet -84.803901 4.14 33359 299.776 1.89E-03 1.03E-01 -8.73E-02 2.10E-02 1.36E-01
7 singlet -84.803581 4.14 33429 299.147 6.42E-02 7.66E-01 -1.70E-01 1.25E-01 7.95E-01
8 singlet -84.802802 4.17 33600 297.623 2.01E-02 1.17E-01 4.07E-01 1.34E-01 4.44E-01
9 singlet -84.802433 4.18 33681 296.908 2.33E-02 -1.83E-01 -4.39E-01 2.97E-02 4.77E-01
10 singlet -84.800551 4.23 34094 293.311 1.82E-02 1.59E-01 3.88E-01 -1.17E-02 4.20E-01
11 singlet -84.800227 4.24 34165 292.700 1.75E-02 -1.80E-01 -3.53E-01 -1.04E-01 4.10E-01
12 singlet -84.797794 4.30 34699 288.197 3.47E-02 -5.35E-01 1.05E-01 1.77E-01 5.73E-01
13 singlet -84.797575 4.31 34747 287.797 3.93E-01 -1.69 8.00E-01 4.50E-01 1.93
14 singlet -84.797286 4.32 34810 287.273 3.44E-03 1.24E-01 -7.17E-03 -1.29E-01 1.80E-01
15 singlet -84.794722 4.39 35373 282.704 1.21E-01 -9.24E-01 4.22E-01 3.05E-01 1.06
16 singlet -84.793051 4.43 35740 279.802 8.49E-02 7.07E-01 -1.54E-01 -5.08E-01 8.84E-01
17 singlet -84.791116 4.48 36165 276.516 1.84E-03 7.00E-02 1.04E-01 3.16E-02 1.29E-01
18 singlet -84.789582 4.53 36501 273.965 7.67E-03 -2.25E-01 1.17E-01 6.77E-02 2.63E-01
19 singlet -84.787841 4.57 36883 271.128 4.44E-02 1.84E-01 7.67E-02 5.97E-01 6.30E-01
20 singlet -84.786011 4.62 37285 268.207 8.00E-02 3.81E-02 -8.30E-02 8.35E-01 8.40E-01
21 singlet -84.785142 4.65 37476 266.842 1.63E-02 9.33E-02 3.18E-01 1.81E-01 3.78E-01
22 singlet -84.784682 4.66 37577 266.125 9.13E-02 1.01E-01 2.12E-01 -8.62E-01 8.94E-01
23 singlet -84.784134 4.67 37697 265.276 1.86E-02 4.57E-02 3.90E-01 -9.31E-02 4.04E-01
24 singlet -84.783724 4.68 37787 264.644 7.68E-03 -8.63E-02 1.41E-01 -1.98E-01 2.58E-01
25 singlet -84.782319 4.72 38095 262.502 5.38E-02 -6.60E-01 -1.62E-01 -5.10E-02 6.82E-01
26 singlet -84.780265 4.78 38546 259.432 2.68E-02 3.21E-01 3.48E-01 7.06E-02 4.79E-01
27 singlet -84.779662 4.80 38678 258.544 3.78E-03 9.92E-02 -1.40E-01 -5.17E-02 1.79E-01
28 singlet -84.779387 4.80 38739 258.141 5.71E-03 6.57E-02 -1.86E-01 9.75E-02 2.20E-01
29 singlet -84.779245 4.81 38770 257.934 2.55E-04 1.71E-02 6.64E-03 -4.27E-02 4.65E-02
30 singlet -84.778893 4.82 38847 257.422 1.30E-02 -6.54E-02 -2.67E-01 -1.84E-01 3.32E-01
31 singlet -84.777911 4.84 39063 256.002 1.68E-02 -3.23E-01 3.78E-02 1.87E-01 3.76E-01
32 singlet -84.777146 4.86 39231 254.905 2.19E-03 5.62E-02 -1.03E-01 -6.79E-02 1.35E-01
33 singlet -84.777052 4.87 39251 254.771 8.32E-03 2.13E-01 -6.77E-03 -1.54E-01 2.64E-01
34 singlet -84.776330 4.89 39410 253.747 1.63E-03 6.13E-03 9.09E-02 -7.29E-02 1.16E-01
35 singlet -84.776019 4.89 39478 253.308 2.20E-03 -2.99E-02 -1.18E-01 5.79E-02 1.35E-01
36 singlet -84.775469 4.91 39599 252.536 2.55E-02 -4.45E-01 7.13E-02 9.22E-02 4.60E-01
37 singlet -84.774879 4.93 39728 251.713 1.94E-02 3.64E-01 -1.65E-01 -3.24E-02 4.01E-01
38 singlet -84.774131 4.95 39892 250.676 3.33E-02 -4.18E-01 2.16E-01 2.30E-01 5.24E-01
39 singlet -84.773633 4.96 40002 249.993 5.81E-03 -5.98E-02 8.67E-03 2.10E-01 2.18E-01
40 singlet -84.773377 4.97 40058 249.641 3.23E-03 8.81E-02 -1.33E-01 3.07E-02 1.63E-01
41 singlet -84.772626 4.99 40223 248.619 1.34E-03 4.25E-02 -9.60E-02 2.34E-03 1.05E-01
42 singlet -84.772189 5.00 40318 248.028 1.94E-03 7.05E-02 1.02E-01 -2.23E-02 1.26E-01
43 singlet -84.771765 5.01 40412 247.456 2.93E-02 -1.88E-01 3.54E-01 2.79E-01 4.89E-01
44 singlet -84.771248 5.02 40525 246.763 1.83E-02 -2.54E-01 2.81E-02 -2.88E-01 3.85E-01
45 singlet -84.769751 5.07 40854 244.779 2.94E-02 -2.99E-01 8.94E-02 3.73E-01 4.87E-01
46 singlet -84.769515 5.07 40905 244.469 1.14E-02 -2.34E-01 -4.00E-03 -1.92E-01 3.03E-01
47 singlet -84.768907 5.09 41039 243.673 1.10E-02 1.55E-01 3.37E-02 2.51E-01 2.97E-01
48 singlet -84.767614 5.12 41323 242.001 4.22E-02 5.43E-01 -8.98E-02 1.79E-01 5.79E-01
49 singlet -84.767391 5.13 41372 241.714 3.65E-02 1.73E-01 -6.12E-02 5.07E-01 5.39E-01
50 singlet -84.766521 5.15 41562 240.604 4.45E-02 3.13E-01 -1.53E-01 -4.80E-01 5.94E-01
51 singlet -84.766044 5.17 41667 240.000 1.09E-02 -2.85E-01 7.04E-02 1.23E-02 2.94E-01
52 singlet -84.765738 5.17 41734 239.613 8.81E-03 -1.36E-01 -2.22E-01 -3.99E-02 2.63E-01
53 singlet -84.765036 5.19 41889 238.731 1.67E-02 3.55E-01 1.59E-02 7.05E-02 3.63E-01
54 singlet -84.764385 5.21 42031 237.920 3.08E-04 -4.51E-02 9.96E-03 -1.66E-02 4.91E-02
55 singlet -84.763834 5.23 42152 237.237 3.15E-03 1.47E-01 3.65E-02 -3.93E-02 1.57E-01
56 singlet -84.763193 5.24 42293 236.448 2.26E-03 2.63E-02 3.39E-02 -1.25E-01 1.32E-01
57 singlet -84.763063 5.25 42322 236.289 8.69E-03 1.07E-01 -1.46E-01 1.85E-01 2.60E-01
58 singlet -84.762433 5.26 42460 235.520 3.35E-03 -2.40E-02 -8.19E-04 1.59E-01 1.61E-01
59 singlet -84.761792 5.28 42600 234.742 2.33E-03 -1.28E-01 1.06E-02 -3.83E-02 1.34E-01
60 singlet -84.761709 5.28 42619 234.641 2.96E-03 -1.31E-01 4.36E-03 7.45E-02 1.51E-01
61 singlet -84.761313 5.29 42706 234.164 3.41E-03 -1.10E-01 8.94E-02 7.86E-02 1.62E-01
62 singlet -84.761004 5.30 42773 233.792 1.89E-02 -2.77E-01 7.84E-02 2.50E-01 3.82E-01
63 singlet -84.760350 5.32 42917 233.011 3.16E-02 -4.23E-02 6.95E-02 -4.85E-01 4.92E-01
64 singlet -84.760151 5.33 42961 232.774 8.24E-03 1.74E-01 1.79E-01 -2.05E-02 2.51E-01
65 singlet -84.759679 5.34 43064 232.214 8.02E-04 -6.51E-02 3.25E-02 2.88E-02 7.83E-02
66 singlet -84.759405 5.35 43124 231.890 6.61E-03 -1.45E-01 1.63E-01 -5.09E-02 2.24E-01
67 singlet -84.759367 5.35 43133 231.845 2.30E-03 5.65E-02 6.11E-02 -1.03E-01 1.32E-01
68 singlet -84.759202 5.35 43169 231.651 4.46E-03 5.58E-02 6.90E-02 1.61E-01 1.84E-01
69 singlet -84.758057 5.38 43420 230.310 4.70E-03 1.14E-01 9.91E-02 1.12E-01 1.88E-01
70 singlet -84.757810 5.39 43474 230.022 1.01E-02 -7.63E-02 -7.23E-02 2.55E-01 2.76E-01
71 singlet -84.757665 5.39 43506 229.854 6.40E-03 4.10E-02 -2.05E-01 6.77E-02 2.20E-01
72 singlet -84.757411 5.40 43562 229.560 4.49E-03 -1.92E-02 -7.38E-02 1.67E-01 1.84E-01
73 singlet -84.756810 5.42 43694 228.867 6.31E-03 -3.38E-02 7.57E-02 -2.01E-01 2.18E-01
74 singlet -84.756693 5.42 43719 228.733 1.93E-03 -3.73E-02 1.08E-01 -3.76E-02 1.20E-01
75 singlet -84.756348 5.43 43795 228.338 1.79E-03 -2.12E-02 -1.07E-01 -3.78E-02 1.16E-01
76 singlet -84.755942 5.44 43884 227.873 1.77E-02 -1.42E-01 3.35E-01 2.66E-03 3.64E-01
77 singlet -84.755452 5.45 43992 227.317 3.66E-04 4.91E-02 -1.79E-02 2.19E-03 5.23E-02
78 singlet -84.755261 5.46 44034 227.101 2.85E-03 -1.27E-01 -3.17E-02 -6.38E-02 1.46E-01
79 singlet -84.754045 5.49 44301 225.732 9.04E-03 -1.59E-02 -2.08E-01 1.53E-01 2.59E-01
80 singlet -84.753574 5.51 44404 225.207 9.41E-03 -1.51E-01 1.83E-01 1.14E-01 2.64E-01
81 singlet -84.753534 5.51 44413 225.162 1.15E-02 1.83E-01 4.22E-02 -2.23E-01 2.92E-01
82 singlet -84.752406 5.54 44660 223.915 3.98E-02 -4.77E-01 6.68E-02 -2.46E-01 5.42E-01
83 singlet -84.751964 5.55 44757 223.429 8.49E-03 -1.36E-01 -2.08E-01 -2.12E-02 2.49E-01
84 singlet -84.751692 5.56 44817 223.132 1.92E-02 3.25E-01 -1.74E-01 -6.92E-02 3.75E-01
85 singlet -84.751576 5.56 44843 223.005 9.36E-04 2.70E-02 3.85E-02 -6.82E-02 8.28E-02
86 singlet -84.751151 5.57 44936 222.541 4.20E-03 7.43E-02 1.50E-01 5.00E-02 1.75E-01
87 singlet -84.751093 5.57 44949 222.479 2.28E-02 -1.58E-01 1.70E-02 3.77E-01 4.09E-01
88 singlet -84.751007 5.58 44967 222.386 3.96E-04 4.13E-02 -8.01E-03 3.35E-02 5.38E-02
89 singlet -84.750572 5.59 45063 221.915 6.11E-03 8.52E-02 1.93E-01 1.47E-03 2.11E-01
90 singlet -84.750023 5.60 45183 221.322 1.00E-02 -1.89E-01 -1.47E-01 -1.26E-01 2.70E-01
91 singlet -84.749782 5.61 45236 221.064 1.87E-02 -3.37E-01 1.44E-01 -4.79E-02 3.69E-01
92 singlet -84.749385 5.62 45323 220.639 3.32E-02 1.22E-01 -5.46E-02 4.72E-01 4.91E-01
93 singlet -84.748881 5.63 45434 220.102 1.55E-02 1.59E-01 2.78E-01 -9.70E-02 3.35E-01
94 singlet -84.748629 5.64 45489 219.834 9.31E-03 -2.57E-01 2.20E-02 2.31E-02 2.59E-01
95 singlet -84.748091 5.65 45607 219.265 1.62E-02 -1.32E-01 -4.13E-02 3.12E-01 3.42E-01
96 singlet -84.748010 5.66 45625 219.179 9.80E-03 -7.00E-02 3.51E-02 2.54E-01 2.66E-01
97 singlet -84.747456 5.67 45747 218.597 1.73E-02 -9.14E-02 3.41E-01 -2.03E-02 3.53E-01
98 singlet -84.747044 5.68 45837 218.166 1.12E-02 -1.34E-01 -2.12E-01 1.33E-01 2.84E-01
99 singlet -84.746872 5.69 45875 217.986 1.40E-02 -2.67E-01 -1.59E-01 -6.01E-02 3.17E-01
100 singlet -84.746221 5.71 46018 217.310 1.46E-02 2.23E-01 -4.88E-02 -2.28E-01 3.23E-01
101 singlet -84.746110 5.71 46042 217.194 1.92E-02 2.51E-01 2.35E-01 1.36E-01 3.70E-01
102 singlet -84.746091 5.71 46046 217.174 1.07E-02 -1.16E-02 8.66E-02 2.62E-01 2.76E-01
103 singlet -84.745539 5.72 46168 216.604 3.93E-03 -1.35E-01 -2.79E-02 9.42E-02 1.67E-01
104 singlet -84.744980 5.74 46290 216.031 1.32E-02 -9.60E-02 -2.89E-01 -2.75E-02 3.06E-01
105 singlet -84.744873 5.74 46314 215.921 4.28E-02 -3.37E-01 -2.96E-01 -3.20E-01 5.52E-01
106 singlet -84.744586 5.75 46377 215.628 1.54E-02 2.22E-01 -8.63E-03 -2.45E-01 3.31E-01
107 singlet -84.744185 5.76 46465 215.219 3.18E-03 -7.49E-02 -7.28E-02 1.07E-01 1.50E-01
108 singlet -84.743488 5.78 46618 214.513 2.91E-02 4.03E-01 -1.43E-01 1.48E-01 4.53E-01
109 singlet -84.742920 5.80 46742 213.941 2.52E-02 -3.57E-01 1.94E-03 2.23E-01 4.21E-01
110 singlet -84.742728 5.80 46785 213.748 9.22E-03 2.34E-01 5.94E-02 -7.84E-02 2.54E-01
111 singlet -84.742492 5.81 46836 213.512 2.27E-02 -1.43E-01 1.80E-01 3.27E-01 4.00E-01
112 singlet -84.742001 5.82 46944 213.022 8.98E-03 -1.40E-01 1.68E-01 1.22E-01 2.50E-01
113 singlet -84.741444 5.84 47066 212.468 3.44E-02 4.42E-01 2.12E-01 5.00E-04 4.90E-01
114 singlet -84.741149 5.84 47131 212.177 3.51E-02 3.41E-01 -1.16E-01 3.39E-01 4.95E-01
115 singlet -84.740717 5.86 47226 211.751 1.28E-02 -8.22E-02 2.70E-01 -9.85E-02 2.99E-01
116 singlet -84.740531 5.86 47267 211.568 1.40E-02 -2.73E-01 -1.44E-01 4.80E-02 3.12E-01
117 singlet -84.740210 5.87 47337 211.253 1.72E-02 3.22E-01 1.25E-01 1.79E-02 3.46E-01
118 singlet -84.739809 5.88 47425 210.861 7.83E-03 -5.77E-02 1.72E-01 -1.46E-01 2.33E-01
119 singlet -84.739398 5.89 47515 210.460 3.61E-02 -3.04E-01 3.96E-01 -2.21E-02 5.00E-01
120 singlet -84.739108 5.90 47579 210.179 7.36E-03 1.68E-03 -2.02E-01 1.00E-01 2.25E-01
121 singlet -84.738873 5.91 47630 209.952 2.58E-02 2.49E-01 -3.08E-01 -1.44E-01 4.22E-01
122 singlet -84.738541 5.91 47703 209.631 1.81E-02 3.02E-01 1.44E-02 -1.83E-01 3.53E-01
123 singlet -84.738173 5.92 47784 209.276 3.08E-03 -2.08E-02 -2.56E-02 1.41E-01 1.45E-01
124 singlet -84.737449 5.94 47943 208.583 9.00E-03 -2.39E-01 6.74E-02 -5.78E-03 2.48E-01
125 singlet -84.737287 5.95 47979 208.429 1.16E-02 2.10E-02 -1.74E-01 -2.21E-01 2.82E-01
126 singlet -84.737046 5.96 48032 208.199 2.67E-02 -3.32E-01 2.69E-01 1.32E-02 4.28E-01
127 singlet -84.736872 5.96 48070 208.034 3.13E-02 -4.45E-01 1.16E-01 -5.10E-02 4.63E-01
128 singlet -84.736711 5.96 48105 207.881 1.36E-03 9.16E-02 -1.02E-02 -2.93E-02 9.67E-02
129 singlet -84.736502 5.97 48151 207.682 2.21E-03 4.63E-02 -1.12E-01 -2.09E-02 1.23E-01
130 singlet -84.736346 5.97 48185 207.535 2.92E-02 3.18E-01 -2.25E-01 -2.19E-01 4.47E-01
131 singlet -84.735956 5.98 48271 207.167 8.13E-03 -1.07E-01 9.02E-02 1.89E-01 2.35E-01
132 singlet -84.735495 6.00 48372 206.733 5.41E-03 1.61E-01 1.01E-01 2.34E-02 1.91E-01
133 singlet -84.735332 6.00 48408 206.581 1.05E-02 -6.25E-02 -1.88E-01 1.80E-01 2.68E-01
134 singlet -84.735167 6.01 48444 206.427 7.46E-03 -2.04E-01 -1.77E-02 9.25E-02 2.25E-01
135 singlet -84.734636 6.02 48561 205.931 2.09E-02 3.65E-01 -8.21E-02 -3.75E-02 3.76E-01
136 singlet -84.734503 6.02 48590 205.808 4.19E-02 3.45E-01 3.89E-01 1.13E-01 5.32E-01
137 singlet -84.734391 6.03 48614 205.703 1.46E-02 -3.36E-02 3.02E-01 -8.37E-02 3.15E-01
138 singlet -84.733834 6.04 48736 205.187 4.96E-03 1.05E-01 -1.31E-01 -7.21E-02 1.83E-01
139 singlet -84.733687 6.05 48769 205.052 5.05E-02 -4.69E-01 3.12E-01 1.51E-01 5.84E-01
140 singlet -84.733171 6.06 48882 204.576 1.65E-02 -2.54E-01 -3.97E-02 -2.12E-01 3.33E-01
141 singlet -84.732741 6.07 48976 204.182 9.34E-03 2.74E-02 1.54E-01 1.95E-01 2.50E-01
142 singlet -84.732601 6.08 49007 204.054 5.74E-02 5.78E-01 -6.77E-02 -2.16E-01 6.21E-01
143 singlet -84.732412 6.08 49049 203.882 1.05E-02 2.28E-01 5.59E-02 1.23E-01 2.65E-01
144 singlet -84.732280 6.08 49078 203.761 1.43E-02 -2.62E-01 -8.69E-02 1.40E-01 3.10E-01
145 singlet -84.732080 6.09 49121 203.579 1.83E-02 1.07E-01 -1.87E-01 -2.76E-01 3.50E-01
146 singlet -84.731905 6.09 49160 203.421 1.84E-02 -2.98E-01 -8.81E-02 -1.62E-01 3.51E-01
147 singlet -84.731723 6.10 49200 203.255 1.50E-03 5.19E-02 8.26E-02 2.36E-02 1.00E-01
148 singlet -84.731501 6.11 49248 203.054 4.12E-03 7.88E-02 -4.92E-02 -1.37E-01 1.66E-01
149 singlet -84.731263 6.11 49301 202.839 7.62E-03 -1.41E-02 2.25E-01 -3.04E-03 2.25E-01
150 singlet -84.730648 6.13 49436 202.285 2.66E-03 -3.32E-03 -8.19E-02 1.04E-01 1.33E-01
151 singlet -84.730391 6.14 49492 202.055 2.80E-02 2.09E-01 -3.77E-01 9.40E-03 4.32E-01
152 singlet -84.730150 6.14 49545 201.839 4.49E-04 3.60E-02 2.67E-03 -4.09E-02 5.45E-02
153 singlet -84.729739 6.15 49635 201.472 5.11E-02 -3.96E-02 -5.03E-01 -2.90E-01 5.82E-01
154 singlet -84.729427 6.16 49704 201.194 5.34E-02 -4.90E-01 -3.35E-01 3.00E-02 5.95E-01
155 singlet -84.729173 6.17 49759 200.969 2.62E-02 2.44E-01 3.18E-01 -1.11E-01 4.16E-01
156 singlet -84.728886 6.18 49823 200.714 2.55E-02 2.60E-01 -3.02E-01 -9.52E-02 4.10E-01
157 singlet -84.728354 6.19 49939 200.246 6.78E-03 1.87E-02 -1.05E-01 1.82E-01 2.11E-01
158 singlet -84.728175 6.20 49978 200.088 6.36E-03 8.54E-02 1.81E-01 3.96E-02 2.04E-01
159 singlet -84.727840 6.21 50052 199.794 2.88E-02 -7.66E-02 1.52E-02 4.28E-01 4.35E-01
160 singlet -84.727703 6.21 50082 199.674 1.00E-02 1.19E-01 1.88E-01 1.27E-01 2.56E-01
161 singlet -84.727554 6.21 50115 199.544 2.54E-02 -1.81E-01 3.36E-01 -1.44E-01 4.08E-01
162 singlet -84.727380 6.22 50153 199.392 5.26E-02 2.61E-01 -5.23E-01 5.72E-02 5.88E-01
163 singlet -84.726900 6.23 50258 198.974 4.84E-02 1.51E-01 -3.54E-01 -4.10E-01 5.63E-01
164 singlet -84.726613 6.24 50321 198.725 2.33E-02 -1.54E-01 -1.16E-01 -3.39E-01 3.90E-01
165 singlet -84.726237 6.25 50404 198.400 1.44E-02 6.59E-02 -2.87E-01 -8.59E-02 3.07E-01
166 singlet -84.726133 6.25 50427 198.309 2.70E-02 1.70E-01 3.93E-02 -3.82E-01 4.20E-01
167 singlet -84.725957 6.26 50465 198.158 7.29E-02 -5.70E-01 1.44E-01 -3.59E-01 6.89E-01
168 singlet -84.725861 6.26 50486 198.075 6.35E-03 1.14E-01 9.30E-02 -1.40E-01 2.03E-01
169 singlet -84.725691 6.26 50524 197.929 2.57E-03 -7.60E-02 -8.15E-02 -6.61E-02 1.29E-01
170 singlet -84.725300 6.27 50610 197.593 1.60E-02 -1.96E-02 3.17E-01 5.53E-02 3.23E-01
171 singlet -84.725003 6.28 50675 197.339 3.54E-02 -2.56E-01 -3.97E-01 8.06E-02 4.79E-01
172 singlet -84.724553 6.30 50773 196.956 1.81E-02 4.08E-03 -2.94E-01 -1.76E-01 3.42E-01
173 singlet -84.724173 6.31 50857 196.633 1.52E-03 2.66E-02 -9.31E-02 -2.24E-02 9.94E-02
174 singlet -84.723893 6.31 50918 196.395 1.04E-02 2.49E-01 2.92E-02 6.72E-02 2.59E-01
175 singlet -84.723216 6.33 51067 195.824 9.22E-02 1.56E-01 7.34E-01 1.73E-01 7.71E-01
176 singlet -84.722729 6.34 51174 195.415 2.20E-02 -3.54E-02 3.65E-01 8.36E-02 3.76E-01
177 singlet -84.722605 6.35 51201 195.310 3.07E-02 2.88E-01 -1.94E-01 -2.77E-01 4.44E-01
178 singlet -84.722163 6.36 51298 194.942 3.77E-03 -4.62E-02 -3.19E-02 1.45E-01 1.55E-01
179 singlet -84.722055 6.36 51322 194.852 7.91E-03 2.23E-01 -2.68E-02 -1.13E-02 2.25E-01
180 singlet -84.721727 6.37 51394 194.579 8.04E-03 1.38E-01 8.73E-02 1.56E-01 2.26E-01
181 singlet -84.721471 6.38 51450 194.366 1.39E-02 2.41E-01 1.44E-01 9.96E-02 2.98E-01
182 singlet -84.721258 6.38 51497 194.189 4.25E-03 -6.11E-02 -1.23E-01 9.05E-02 1.64E-01
183 singlet -84.720891 6.39 51577 193.887 3.04E-02 -1.35E-01 -3.75E-01 -1.86E-01 4.40E-01
184 singlet -84.720648 6.40 51631 193.686 1.53E-02 1.25E-01 -2.73E-01 8.61E-02 3.13E-01
185 singlet -84.720573 6.40 51647 193.625 1.99E-02 -1.61E-01 -2.06E-01 -2.41E-01 3.56E-01
186 singlet -84.720127 6.42 51745 193.258 2.84E-02 -8.77E-03 4.23E-01 -3.75E-02 4.25E-01
187 singlet -84.720019 6.42 51769 193.169 6.47E-02 -1.69E-01 -5.79E-01 -2.16E-01 6.41E-01
188 singlet -84.719858 6.42 51804 193.038 1.69E-02 2.88E-01 -9.84E-02 1.21E-01 3.28E-01
189 singlet -84.719513 6.43 51880 192.756 4.20E-02 -5.85E-02 -1.34E-01 -4.95E-01 5.16E-01
190 singlet -84.719336 6.44 51918 192.612 3.16E-03 3.63E-02 7.91E-02 -1.11E-01 1.41E-01
191 singlet -84.719221 6.44 51944 192.518 3.78E-03 -1.47E-01 4.11E-02 2.29E-02 1.54E-01
192 singlet -84.718625 6.46 52075 192.034 1.04E-02 -1.48E-01 -1.02E-01 1.83E-01 2.57E-01
193 singlet -84.718116 6.47 52186 191.623 1.21E-01 -5.50E-01 -4.51E-01 -5.08E-01 8.74E-01
194 singlet -84.718009 6.47 52210 191.537 6.08E-02 -5.74E-01 2.31E-01 2.46E-03 6.19E-01
195 singlet -84.717894 6.48 52235 191.445 7.25E-02 -4.64E-02 -5.53E-01 3.86E-01 6.76E-01
196 singlet -84.717512 6.49 52319 191.138 1.05E-02 7.34E-02 2.42E-01 4.46E-02 2.57E-01
197 singlet -84.717480 6.49 52326 191.112 1.62E-02 -1.16E-02 2.96E-01 1.18E-01 3.20E-01
198 singlet -84.717107 6.50 52408 190.814 4.01E-03 1.07E-01 1.09E-01 4.00E-02 1.58E-01
199 singlet -84.716868 6.50 52460 190.623 5.00E-02 4.96E-02 -1.59E-01 -5.34E-01 5.60E-01
200 singlet -84.716643 6.51 52509 190.444 6.96E-03 2.06E-01 1.94E-02 -2.54E-02 2.08E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.70Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 105a -0.0065 1.85
104a -4.3987 105a -0.0065 92.42
104a -4.3987 106a 0.0691 4.92

2 singlet∆E (eV): 3.75Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 106a 0.0691 2.04
104a -4.3987 105a -0.0065 5.02
104a -4.3987 106a 0.0691 91.76

3 singlet∆E (eV): 3.97Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7246 105a -0.0065 2.3
102a -4.7246 108a 0.5276 2.01
102a -4.7246 109a 0.5701 5.9
104a -4.3987 107a 0.3048 71.58
104a -4.3987 108a 0.5276 12.37
104a -4.3987 110a 0.7182 1.78

4 singlet∆E (eV): 4.09Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 105a -0.0065 1.37
101a -4.7417 105a -0.0065 2.85
102a -4.7246 105a -0.0065 81.4
102a -4.7246 106a 0.0691 3.16
103a -4.7176 105a -0.0065 3.79
104a -4.3987 107a 0.3048 1.17
104a -4.3987 108a 0.5276 1.68

5 singlet∆E (eV): 4.11Osc. strength : 9.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7246 106a 0.0691 15.12
102a -4.7246 107a 0.3048 18.92
102a -4.7246 108a 0.5276 2.35
102a -4.7246 109a 0.5701 3.97
102a -4.7246 110a 0.7182 1.17
102a -4.7246 112a 0.9701 1.22
104a -4.3987 107a 0.3048 1.66
104a -4.3987 108a 0.5276 10.18
104a -4.3987 109a 0.5701 36.08

6 singlet∆E (eV): 4.14Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.7176 106a 0.0691 65.2
103a -4.7176 108a 0.5276 1.57
103a -4.7176 111a 0.7667 13.18
103a -4.7176 115a 1.1377 11.64

7 singlet∆E (eV): 4.14Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 106a 0.0691 1.36
101a -4.7417 106a 0.0691 3.45
102a -4.7246 105a -0.0065 4.8
102a -4.7246 106a 0.0691 68.87
102a -4.7246 107a 0.3048 4.62
104a -4.3987 108a 0.5276 2.84
104a -4.3987 109a 0.5701 5.07
104a -4.3987 111a 0.7667 1.35

8 singlet∆E (eV): 4.17Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 107a 0.3048 1.4
102a -4.7246 105a -0.0065 1.73
103a -4.7176 105a -0.0065 37.8
103a -4.7176 106a 0.0691 1.47
103a -4.7176 107a 0.3048 20
103a -4.7176 108a 0.5276 17.01
103a -4.7176 109a 0.5701 6.81
103a -4.7176 110a 0.7182 4.17
103a -4.7176 113a 1.0002 3.32

9 singlet∆E (eV): 4.18Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 105a -0.0065 40.62
101a -4.7417 107a 0.3048 11.33
101a -4.7417 109a 0.5701 13.67
101a -4.7417 111a 0.7667 14
101a -4.7417 112a 0.9701 3.07
101a -4.7417 114a 1.0910 2.94
101a -4.7417 115a 1.1377 1.19
102a -4.7246 105a -0.0065 2.06
103a -4.7176 107a 0.3048 2.15

10 singlet∆E (eV): 4.23Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 105a -0.0065 13.38
101a -4.7417 106a 0.0691 4.98
101a -4.7417 107a 0.3048 22.96
101a -4.7417 109a 0.5701 26.66
101a -4.7417 110a 0.7182 3.94
101a -4.7417 111a 0.7667 8.14
101a -4.7417 112a 0.9701 4.45
101a -4.7417 114a 1.0910 2.1
101a -4.7417 115a 1.1377 1.8
102a -4.7246 109a 0.5701 1.43

11 singlet∆E (eV): 4.24Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 105a -0.0065 3.15
102a -4.7246 105a -0.0065 2.05
103a -4.7176 105a -0.0065 54.26
103a -4.7176 107a 0.3048 14.03
103a -4.7176 108a 0.5276 12.57
103a -4.7176 109a 0.5701 3.64
103a -4.7176 110a 0.7182 2.86
103a -4.7176 113a 1.0002 1.91

12 singlet∆E (eV): 4.30Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 105a -0.0065 17.83
101a -4.7417 106a 0.0691 39.78
101a -4.7417 107a 0.3048 2.18
101a -4.7417 109a 0.5701 1.83
101a -4.7417 110a 0.7182 1.06
101a -4.7417 111a 0.7667 14
101a -4.7417 114a 1.0910 3.05
101a -4.7417 115a 1.1377 1.7
101a -4.7417 116a 1.1625 1.05
102a -4.7246 106a 0.0691 2.97

13 singlet∆E (eV): 4.31Osc. strength : 3.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 105a -0.0065 1.3
101a -4.7417 106a 0.0691 6.78
101a -4.7417 107a 0.3048 1.01
101a -4.7417 109a 0.5701 1.12
102a -4.7246 107a 0.3048 1.09
102a -4.7246 114a 1.0910 1.1
102a -4.7246 115a 1.1377 1.41
104a -4.3987 107a 0.3048 6.11
104a -4.3987 108a 0.5276 29.13
104a -4.3987 109a 0.5701 6.14

14 singlet∆E (eV): 4.32Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 105a -0.0065 19.22
101a -4.7417 106a 0.0691 40.6
101a -4.7417 108a 0.5276 1.02
101a -4.7417 110a 0.7182 3.56
101a -4.7417 111a 0.7667 19.95
101a -4.7417 114a 1.0910 4.35
101a -4.7417 115a 1.1377 2.5
102a -4.7246 106a 0.0691 2.12
102a -4.7246 111a 0.7667 1.4

15 singlet∆E (eV): 4.39Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 107a 0.3048 1.27
102a -4.7246 109a 0.5701 7.51
102a -4.7246 110a 0.7182 1.55
102a -4.7246 112a 0.9701 1.21
102a -4.7246 113a 1.0002 2.22
102a -4.7246 115a 1.1377 1.03
104a -4.3987 107a 0.3048 12.41
104a -4.3987 108a 0.5276 15.69
104a -4.3987 109a 0.5701 3.38
104a -4.3987 110a 0.7182 1.54

16 singlet∆E (eV): 4.43Osc. strength : 8.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7246 108a 0.5276 1.15
102a -4.7246 109a 0.5701 4.43
102a -4.7246 111a 0.7667 3.16
104a -4.3987 108a 0.5276 10.58
104a -4.3987 109a 0.5701 1.69
104a -4.3987 110a 0.7182 60.95
104a -4.3987 111a 0.7667 3.17
104a -4.3987 112a 0.9701 3.25
104a -4.3987 113a 1.0002 1.7

17 singlet∆E (eV): 4.48Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.7176 106a 0.0691 29.35
103a -4.7176 108a 0.5276 4.29
103a -4.7176 109a 0.5701 2.03
103a -4.7176 110a 0.7182 1.08
103a -4.7176 111a 0.7667 32.53
103a -4.7176 113a 1.0002 2.61
103a -4.7176 114a 1.0910 1.41
103a -4.7176 115a 1.1377 18.1

18 singlet∆E (eV): 4.53Osc. strength : 7.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 107a 0.3048 1.66
102a -4.7246 107a 0.3048 51.29
102a -4.7246 109a 0.5701 1.24
103a -4.7176 107a 0.3048 2.02
104a -4.3987 109a 0.5701 35.77
104a -4.3987 110a 0.7182 1.47

19 singlet∆E (eV): 4.57Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 107a 0.3048 1.47
102a -4.7246 107a 0.3048 4.93
102a -4.7246 108a 0.5276 6.12
102a -4.7246 109a 0.5701 15.53
102a -4.7246 111a 0.7667 3.83
102a -4.7246 112a 0.9701 1.81
104a -4.3987 108a 0.5276 5.64
104a -4.3987 109a 0.5701 1.49
104a -4.3987 110a 0.7182 15.57
104a -4.3987 111a 0.7667 2.5

20 singlet∆E (eV): 4.62Osc. strength : 8.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7246 111a 0.7667 10.02
102a -4.7246 112a 0.9701 2.96
102a -4.7246 113a 1.0002 2.44
104a -4.3987 110a 0.7182 6.6
104a -4.3987 112a 0.9701 2.83
104a -4.3987 113a 1.0002 48.4
104a -4.3987 114a 1.0910 1.67
104a -4.3987 116a 1.1625 3.78
104a -4.3987 117a 1.2063 6

21 singlet∆E (eV): 4.65Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.7176 107a 0.3048 49.02
103a -4.7176 108a 0.5276 13.31
103a -4.7176 109a 0.5701 2.75
103a -4.7176 110a 0.7182 4.37
103a -4.7176 112a 0.9701 1.53
103a -4.7176 113a 1.0002 14.55
103a -4.7176 116a 1.1625 1.22
104a -4.3987 113a 1.0002 1.52

22 singlet∆E (eV): 4.66Osc. strength : 9.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 106a 0.0691 1.62
101a -4.7417 107a 0.3048 5.34
101a -4.7417 108a 0.5276 1.71
101a -4.7417 109a 0.5701 1.19
101a -4.7417 112a 0.9701 1.44
102a -4.7246 107a 0.3048 1.55
102a -4.7246 108a 0.5276 8.45
102a -4.7246 109a 0.5701 1.07
102a -4.7246 111a 0.7667 19.42
102a -4.7246 112a 0.9701 1.47

23 singlet∆E (eV): 4.67Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 107a 0.3048 31.87
101a -4.7417 109a 0.5701 9.5
101a -4.7417 112a 0.9701 14.06
101a -4.7417 118a 1.2806 2.51
102a -4.7246 107a 0.3048 4.58
102a -4.7246 108a 0.5276 8.24
102a -4.7246 109a 0.5701 4.77
102a -4.7246 112a 0.9701 2.91
104a -4.3987 113a 1.0002 1.7
104a -4.3987 114a 1.0910 2.61

24 singlet∆E (eV): 4.68Osc. strength : 7.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 111a 0.7667 1.01
101a -4.7417 107a 0.3048 11.59
101a -4.7417 109a 0.5701 5.79
101a -4.7417 112a 0.9701 5.62
101a -4.7417 118a 1.2806 1.39
102a -4.7246 108a 0.5276 13.4
102a -4.7246 119a 1.3482 3.24
103a -4.7176 109a 0.5701 1.02
104a -4.3987 108a 0.5276 1.13
104a -4.3987 114a 1.0910 7.52

25 singlet∆E (eV): 4.72Osc. strength : 5.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.7246 108a 0.5276 16.07
102a -4.7246 110a 0.7182 15.2
102a -4.7246 111a 0.7667 4.53
102a -4.7246 112a 0.9701 1.33
102a -4.7246 113a 1.0002 1.07
102a -4.7246 116a 1.1625 1.62
102a -4.7246 117a 1.2063 3.1
104a -4.3987 112a 0.9701 1.31
104a -4.3987 113a 1.0002 2.59
104a -4.3987 114a 1.0910 2.54

26 singlet∆E (eV): 4.78Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 106a 0.0691 1.31
100a -5.4676 105a -0.0065 4.89
101a -4.7417 108a 0.5276 1.46
102a -4.7246 107a 0.3048 1.29
102a -4.7246 108a 0.5276 5.37
102a -4.7246 109a 0.5701 15.25
102a -4.7246 110a 0.7182 10.22
102a -4.7246 112a 0.9701 1.17
102a -4.7246 115a 1.1377 1.18
102a -4.7246 116a 1.1625 4.8

27 singlet∆E (eV): 4.80Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 105a -0.0065 39.3
100a -5.4676 106a 0.0691 1.44
102a -4.7246 108a 0.5276 5.61
102a -4.7246 109a 0.5701 9.23
102a -4.7246 110a 0.7182 3.59
102a -4.7246 112a 0.9701 1.3
102a -4.7246 113a 1.0002 2.24
104a -4.3987 107a 0.3048 1.18
104a -4.3987 112a 0.9701 10.87
104a -4.3987 113a 1.0002 5.36

28 singlet∆E (eV): 4.80Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 106a 0.0691 1.16
100a -5.4676 105a -0.0065 39.84
101a -4.7417 108a 0.5276 11.77
101a -4.7417 110a 0.7182 1.01
102a -4.7246 108a 0.5276 2.41
102a -4.7246 109a 0.5701 1.39
102a -4.7246 110a 0.7182 1.41
102a -4.7246 116a 1.1625 3.45
103a -4.7176 108a 0.5276 4.13
104a -4.3987 112a 0.9701 2.59

29 singlet∆E (eV): 4.81Osc. strength : 2.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 105a -0.0065 7.06
100a -5.4676 106a 0.0691 1.58
101a -4.7417 108a 0.5276 54.94
101a -4.7417 110a 0.7182 9.06
101a -4.7417 111a 0.7667 1.56
101a -4.7417 114a 1.0910 1.78
102a -4.7246 108a 0.5276 7.71
102a -4.7246 109a 0.5701 1.92
104a -4.3987 112a 0.9701 2.01

30 singlet∆E (eV): 4.82Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 105a -0.0065 1.21
102a -4.7246 108a 0.5276 2.72
102a -4.7246 111a 0.7667 2.1
103a -4.7176 108a 0.5276 31.75
103a -4.7176 109a 0.5701 10.22
103a -4.7176 110a 0.7182 13.27
103a -4.7176 111a 0.7667 2.29
103a -4.7176 112a 0.9701 3.52
103a -4.7176 113a 1.0002 2.75
103a -4.7176 115a 1.1377 4.94

31 singlet∆E (eV): 4.84Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 106a 0.0691 42.15
100a -5.4676 111a 0.7667 1.36
101a -4.7417 108a 0.5276 2.18
101a -4.7417 111a 0.7667 1.22
102a -4.7246 110a 0.7182 4.13
102a -4.7246 111a 0.7667 13.18
102a -4.7246 112a 0.9701 2.36
104a -4.3987 106a 0.0691 1
104a -4.3987 111a 0.7667 3.1
104a -4.3987 113a 1.0002 2.23

32 singlet∆E (eV): 4.86Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 106a 0.0691 2.35
103a -4.7176 109a 0.5701 54.46
103a -4.7176 110a 0.7182 15.31
103a -4.7176 111a 0.7667 1.6
103a -4.7176 113a 1.0002 8
103a -4.7176 115a 1.1377 1.73
103a -4.7176 118a 1.2806 1.66
103a -4.7176 122a 1.6201 1.38
104a -4.3987 114a 1.0910 1.38

33 singlet∆E (eV): 4.87Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 106a 0.0691 2.13
100a -5.4676 105a -0.0065 1.54
100a -5.4676 106a 0.0691 37.25
102a -4.7246 109a 0.5701 1.4
102a -4.7246 110a 0.7182 5.54
102a -4.7246 111a 0.7667 2.51
102a -4.7246 112a 0.9701 3.03
102a -4.7246 118a 1.2806 1.8
103a -4.7176 109a 0.5701 3.82
103a -4.7176 113a 1.0002 1.23

34 singlet∆E (eV): 4.89Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 106a 0.0691 1.88
101a -4.7417 109a 0.5701 2.89
101a -4.7417 112a 0.9701 1.97
101a -4.7417 116a 1.1625 1.78
102a -4.7246 107a 0.3048 1.41
102a -4.7246 108a 0.5276 3.75
102a -4.7246 109a 0.5701 8.45
102a -4.7246 110a 0.7182 14.44
102a -4.7246 111a 0.7667 8.01
102a -4.7246 113a 1.0002 1.24

35 singlet∆E (eV): 4.89Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 107a 0.3048 3.27
101a -4.7417 109a 0.5701 10.83
101a -4.7417 112a 0.9701 16.29
101a -4.7417 113a 1.0002 2.46
101a -4.7417 115a 1.1377 1.98
101a -4.7417 116a 1.1625 28.2
101a -4.7417 117a 1.2063 3.03
101a -4.7417 118a 1.2806 2.09
101a -4.7417 119a 1.3482 7.07
101a -4.7417 121a 1.5686 2.89

36 singlet∆E (eV): 4.91Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 108a 0.5276 2.11
101a -4.7417 109a 0.5701 1.07
101a -4.7417 110a 0.7182 2.42
101a -4.7417 113a 1.0002 1.43
102a -4.7246 108a 0.5276 1.27
102a -4.7246 111a 0.7667 1.42
102a -4.7246 113a 1.0002 1.46
103a -4.7176 110a 0.7182 19.6
103a -4.7176 112a 0.9701 1.64
103a -4.7176 113a 1.0002 17.48

37 singlet∆E (eV): 4.93Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 108a 0.5276 6.59
101a -4.7417 109a 0.5701 2.2
101a -4.7417 110a 0.7182 5.57
101a -4.7417 111a 0.7667 1.05
101a -4.7417 112a 0.9701 2.11
101a -4.7417 116a 1.1625 6.49
102a -4.7246 108a 0.5276 1.16
102a -4.7246 110a 0.7182 5.17
102a -4.7246 114a 1.0910 1.22
102a -4.7246 116a 1.1625 1.45

38 singlet∆E (eV): 4.95Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 105a -0.0065 2.43
99a -5.6813 106a 0.0691 1.57
101a -4.7417 108a 0.5276 2.78
101a -4.7417 109a 0.5701 7.4
101a -4.7417 110a 0.7182 16.2
101a -4.7417 112a 0.9701 4.31
101a -4.7417 116a 1.1625 16.13
101a -4.7417 118a 1.2806 2.05
101a -4.7417 119a 1.3482 3.94
101a -4.7417 120a 1.5065 1.73

39 singlet∆E (eV): 4.96Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 105a -0.0065 3.03
99a -5.6813 105a -0.0065 84.19
99a -5.6813 106a 0.0691 2.15
102a -4.7246 105a -0.0065 1.58
104a -4.3987 115a 1.1377 1.01

40 singlet∆E (eV): 4.97Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 106a 0.0691 1.95
101a -4.7417 110a 0.7182 1.28
101a -4.7417 116a 1.1625 1.34
102a -4.7246 110a 0.7182 17.89
102a -4.7246 111a 0.7667 6.61
102a -4.7246 114a 1.0910 1.44
102a -4.7246 115a 1.1377 1.96
103a -4.7176 110a 0.7182 2.55
103a -4.7176 116a 1.1625 1.02
103a -4.7176 119a 1.3482 1.15

41 singlet∆E (eV): 4.99Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 116a 1.1625 1.02
102a -4.7246 110a 0.7182 1.12
102a -4.7246 119a 1.3482 1.15
103a -4.7176 107a 0.3048 1.74
103a -4.7176 108a 0.5276 3.52
103a -4.7176 110a 0.7182 2.17
103a -4.7176 111a 0.7667 1.8
103a -4.7176 113a 1.0002 1.85
103a -4.7176 114a 1.0910 10.29
103a -4.7176 116a 1.1625 15.23

42 singlet∆E (eV): 5.00Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 107a 0.3048 2.49
101a -4.7417 108a 0.5276 1.12
101a -4.7417 109a 0.5701 2.7
101a -4.7417 110a 0.7182 36.7
101a -4.7417 111a 0.7667 5.57
101a -4.7417 112a 0.9701 6.26
101a -4.7417 113a 1.0002 2.11
101a -4.7417 116a 1.1625 3.23
101a -4.7417 117a 1.2063 3.03
101a -4.7417 118a 1.2806 15.37

43 singlet∆E (eV): 5.01Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 106a 0.0691 4.48
99a -5.6813 105a -0.0065 3.36
99a -5.6813 106a 0.0691 71.75
100a -5.4676 106a 0.0691 1.57
102a -4.7246 106a 0.0691 1.69
104a -4.3987 117a 1.2063 3.3

44 singlet∆E (eV): 5.02Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 106a 0.0691 1.4
102a -4.7246 112a 0.9701 13.66
102a -4.7246 113a 1.0002 1.17
102a -4.7246 116a 1.1625 4.7
102a -4.7246 118a 1.2806 1.85
104a -4.3987 112a 0.9701 18.94
104a -4.3987 114a 1.0910 2.15
104a -4.3987 115a 1.1377 16.8
104a -4.3987 118a 1.2806 19.86
104a -4.3987 121a 1.5686 4.38

45 singlet∆E (eV): 5.07Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 106a 0.0691 2.39
97a -5.9772 105a -0.0065 4.38
98a -5.9041 105a -0.0065 33.25
99a -5.6813 105a -0.0065 3.01
100a -5.4676 107a 0.3048 9.71
100a -5.4676 108a 0.5276 2.61
100a -5.4676 111a 0.7667 1.29
102a -4.7246 112a 0.9701 3.11
102a -4.7246 113a 1.0002 5.7
102a -4.7246 114a 1.0910 6.58

46 singlet∆E (eV): 5.07Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 106a 0.0691 2.7
97a -5.9772 105a -0.0065 3.6
98a -5.9041 105a -0.0065 31.61
99a -5.6813 106a 0.0691 6.61
100a -5.4676 107a 0.3048 3.91
100a -5.4676 108a 0.5276 2.33
100a -5.4676 111a 0.7667 2.04
102a -4.7246 112a 0.9701 1.5
102a -4.7246 113a 1.0002 7.74
102a -4.7246 114a 1.0910 6.32

47 singlet∆E (eV): 5.09Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 105a -0.0065 1.19
99a -5.6813 108a 0.5276 3.08
99a -5.6813 109a 0.5701 1.18
100a -5.4676 107a 0.3048 48.27
100a -5.4676 108a 0.5276 6.73
100a -5.4676 111a 0.7667 1.14
102a -4.7246 109a 0.5701 1.67
102a -4.7246 113a 1.0002 9.31
102a -4.7246 114a 1.0910 2.35
102a -4.7246 115a 1.1377 2.88

48 singlet∆E (eV): 5.12Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 106a 0.0691 8.67
99a -5.6813 106a 0.0691 1.1
100a -5.4676 111a 0.7667 1.33
102a -4.7246 112a 0.9701 3.59
102a -4.7246 115a 1.1377 14.44
102a -4.7246 116a 1.1625 10.71
102a -4.7246 117a 1.2063 1.12
102a -4.7246 119a 1.3482 2.86
103a -4.7176 111a 0.7667 1.25
103a -4.7176 116a 1.1625 1.94

49 singlet∆E (eV): 5.13Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 106a 0.0691 1.75
99a -5.6813 107a 0.3048 2.37
100a -5.4676 107a 0.3048 5.3
100a -5.4676 109a 0.5701 1.07
101a -4.7417 116a 1.1625 1.44
102a -4.7246 112a 0.9701 4.3
102a -4.7246 113a 1.0002 4.4
102a -4.7246 114a 1.0910 3.81
102a -4.7246 116a 1.1625 19.98
102a -4.7246 117a 1.2063 1.24

50 singlet∆E (eV): 5.15Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 106a 0.0691 16.33
99a -5.6813 107a 0.3048 5.42
100a -5.4676 107a 0.3048 1.75
100a -5.4676 108a 0.5276 2.99
100a -5.4676 109a 0.5701 1.37
100a -5.4676 111a 0.7667 1.45
101a -4.7417 114a 1.0910 1.64
102a -4.7246 112a 0.9701 1.76
102a -4.7246 113a 1.0002 5.09
102a -4.7246 114a 1.0910 3.44

51 singlet∆E (eV): 5.17Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 106a 0.0691 1.22
100a -5.4676 108a 0.5276 1.17
102a -4.7246 111a 0.7667 1.8
102a -4.7246 112a 0.9701 1.53
102a -4.7246 115a 1.1377 1.84
103a -4.7176 110a 0.7182 2.06
103a -4.7176 111a 0.7667 28.31
103a -4.7176 112a 0.9701 2.93
103a -4.7176 113a 1.0002 7.55
103a -4.7176 114a 1.0910 1.82

52 singlet∆E (eV): 5.17Osc. strength : 8.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9772 106a 0.0691 2.22
98a -5.9041 106a 0.0691 52.14
99a -5.6813 106a 0.0691 1.35
99a -5.6813 107a 0.3048 6.06
100a -5.4676 106a 0.0691 1.48
100a -5.4676 107a 0.3048 1.05
100a -5.4676 109a 0.5701 1.09
102a -4.7246 113a 1.0002 2.95
102a -4.7246 116a 1.1625 5.08
102a -4.7246 119a 1.3482 3.77

53 singlet∆E (eV): 5.19Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 106a 0.0691 2.39
99a -5.6813 107a 0.3048 24.36
99a -5.6813 108a 0.5276 1.45
99a -5.6813 109a 0.5701 1.9
100a -5.4676 107a 0.3048 1.19
100a -5.4676 108a 0.5276 4.91
100a -5.4676 109a 0.5701 3.89
100a -5.4676 110a 0.7182 1.51
101a -4.7417 114a 1.0910 3.98
102a -4.7246 110a 0.7182 3.56

54 singlet∆E (eV): 5.21Osc. strength : 3.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 107a 0.3048 1.97
100a -5.4676 108a 0.5276 1
101a -4.7417 108a 0.5276 2.73
101a -4.7417 110a 0.7182 1.05
101a -4.7417 111a 0.7667 11.13
101a -4.7417 113a 1.0002 3.68
101a -4.7417 114a 1.0910 39.43
101a -4.7417 118a 1.2806 2.69
101a -4.7417 124a 1.8362 1.29
102a -4.7246 112a 0.9701 8.5

55 singlet∆E (eV): 5.23Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -5.4676 109a 0.5701 1.29
101a -4.7417 111a 0.7667 2.48
101a -4.7417 114a 1.0910 7.37
101a -4.7417 117a 1.2063 1.74
102a -4.7246 112a 0.9701 4.8
102a -4.7246 113a 1.0002 1.22
102a -4.7246 114a 1.0910 28.28
102a -4.7246 115a 1.1377 2.49
102a -4.7246 116a 1.1625 1.28
102a -4.7246 117a 1.2063 5.12

56 singlet∆E (eV): 5.24Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9772 105a -0.0065 3.61
98a -5.9041 105a -0.0065 1.59
102a -4.7246 112a 0.9701 2.61
102a -4.7246 114a 1.0910 2.25
103a -4.7176 108a 0.5276 2.46
103a -4.7176 109a 0.5701 3.38
103a -4.7176 110a 0.7182 1.06
103a -4.7176 111a 0.7667 3.43
103a -4.7176 112a 0.9701 4.01
103a -4.7176 113a 1.0002 4.87

57 singlet∆E (eV): 5.25Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 105a -0.0065 2.45
91a -6.9197 106a 0.0691 1.36
92a -6.6531 106a 0.0691 3.83
94a -6.3002 105a -0.0065 4.76
95a -6.1886 105a -0.0065 2.13
97a -5.9772 105a -0.0065 40.63
97a -5.9772 106a 0.0691 1.9
98a -5.9041 105a -0.0065 19.36
102a -4.7246 113a 1.0002 2.42
103a -4.7176 115a 1.1377 1.02

58 singlet∆E (eV): 5.26Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9772 105a -0.0065 1.15
97a -5.9772 106a 0.0691 1.04
98a -5.9041 105a -0.0065 1.34
99a -5.6813 107a 0.3048 10.91
100a -5.4676 109a 0.5701 3.15
101a -4.7417 114a 1.0910 1.9
102a -4.7246 112a 0.9701 4.27
102a -4.7246 113a 1.0002 14.24
102a -4.7246 114a 1.0910 1.11
102a -4.7246 116a 1.1625 3.24

59 singlet∆E (eV): 5.28Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9772 105a -0.0065 1.05
97a -5.9772 106a 0.0691 2.34
103a -4.7176 108a 0.5276 1.1
103a -4.7176 109a 0.5701 1.24
103a -4.7176 110a 0.7182 2.38
103a -4.7176 112a 0.9701 36.48
103a -4.7176 114a 1.0910 19.18
103a -4.7176 115a 1.1377 1.09
103a -4.7176 116a 1.1625 4.63
103a -4.7176 117a 1.2063 4.58

60 singlet∆E (eV): 5.28Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 108a 0.5276 2.6
101a -4.7417 110a 0.7182 3.74
101a -4.7417 111a 0.7667 2.65
101a -4.7417 112a 0.9701 2.06
101a -4.7417 113a 1.0002 12.79
101a -4.7417 114a 1.0910 2.86
101a -4.7417 115a 1.1377 14.82
101a -4.7417 116a 1.1625 2.96
101a -4.7417 117a 1.2063 10
101a -4.7417 118a 1.2806 2.69

61 singlet∆E (eV): 5.29Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.1426 106a 0.0691 4.31
96a -6.1426 111a 0.7667 1.66
96a -6.1426 115a 1.1377 1.53
97a -5.9772 105a -0.0065 6.56
97a -5.9772 106a 0.0691 27.36
100a -5.4676 107a 0.3048 1.25
101a -4.7417 113a 1.0002 2.41
101a -4.7417 115a 1.1377 6.01
101a -4.7417 117a 1.2063 1.41
102a -4.7246 113a 1.0002 1.6

62 singlet∆E (eV): 5.30Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.1426 106a 0.0691 3.41
96a -6.1426 111a 0.7667 1.38
96a -6.1426 115a 1.1377 1.31
97a -5.9772 105a -0.0065 4.07
97a -5.9772 106a 0.0691 27.28
98a -5.9041 106a 0.0691 2.34
101a -4.7417 111a 0.7667 1.18
101a -4.7417 113a 1.0002 2.74
101a -4.7417 115a 1.1377 3.83
101a -4.7417 117a 1.2063 1.29

63 singlet∆E (eV): 5.32Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.1426 106a 0.0691 1.26
97a -5.9772 105a -0.0065 1.3
97a -5.9772 106a 0.0691 1.06
97a -5.9772 107a 0.3048 2.14
98a -5.9041 107a 0.3048 7.45
98a -5.9041 108a 0.5276 1.27
99a -5.6813 107a 0.3048 4.55
99a -5.6813 108a 0.5276 1.2
100a -5.4676 109a 0.5701 8.78
100a -5.4676 110a 0.7182 4.15

64 singlet∆E (eV): 5.33Osc. strength : 8.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 105a -0.0065 4.77
91a -6.9197 106a 0.0691 2.08
92a -6.6531 106a 0.0691 6.71
93a -6.4837 106a 0.0691 1.23
94a -6.3002 105a -0.0065 11.46
94a -6.3002 106a 0.0691 1.64
95a -6.1886 105a -0.0065 6.41
96a -6.1426 106a 0.0691 7.48
96a -6.1426 111a 0.7667 1.16
96a -6.1426 115a 1.1377 1.76

65 singlet∆E (eV): 5.34Osc. strength : 8.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9772 106a 0.0691 1.48
101a -4.7417 114a 1.0910 1.13
102a -4.7246 112a 0.9701 1.07
102a -4.7246 113a 1.0002 1.24
102a -4.7246 114a 1.0910 2.58
102a -4.7246 117a 1.2063 1.24
102a -4.7246 119a 1.3482 1.12
103a -4.7176 110a 0.7182 1.66
103a -4.7176 112a 0.9701 19.31
103a -4.7176 114a 1.0910 31.61

66 singlet∆E (eV): 5.35Osc. strength : 6.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 105a -0.0065 1.07
97a -5.9772 105a -0.0065 2.18
97a -5.9772 106a 0.0691 1.62
102a -4.7246 112a 0.9701 3.56
102a -4.7246 113a 1.0002 11.87
102a -4.7246 115a 1.1377 12.72
102a -4.7246 116a 1.1625 1.91
102a -4.7246 118a 1.2806 2.54
102a -4.7246 121a 1.5686 1.51
102a -4.7246 122a 1.6201 1.01

67 singlet∆E (eV): 5.35Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.7417 109a 0.5701 1.75
101a -4.7417 112a 0.9701 14.96
101a -4.7417 113a 1.0002 29.76
101a -4.7417 116a 1.1625 1.64
101a -4.7417 118a 1.2806 15.8
101a -4.7417 119a 1.3482 4.24
101a -4.7417 121a 1.5686 2.88
102a -4.7246 112a 0.9701 1.7
102a -4.7246 117a 1.2063 1.11
102a -4.7246 118a 1.2806 1.81

68 singlet∆E (eV): 5.35Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.1426 106a 0.0691 1.26
97a -5.9772 105a -0.0065 2.06
99a -5.6813 107a 0.3048 1
100a -5.4676 107a 0.3048 1.94
100a -5.4676 108a 0.5276 2.2
101a -4.7417 112a 0.9701 5.11
101a -4.7417 113a 1.0002 5.86
101a -4.7417 115a 1.1377 4.94
101a -4.7417 118a 1.2806 2.65
101a -4.7417 121a 1.5686 2.48

69 singlet∆E (eV): 5.38Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.1426 106a 0.0691 1.35
98a -5.9041 107a 0.3048 20.9
98a -5.9041 108a 0.5276 1.81
98a -5.9041 110a 0.7182 1.2
99a -5.6813 108a 0.5276 2.26
99a -5.6813 109a 0.5701 3.2
100a -5.4676 107a 0.3048 1.35
100a -5.4676 108a 0.5276 1.54
100a -5.4676 109a 0.5701 7.69
101a -4.7417 110a 0.7182 1.84

70 singlet∆E (eV): 5.39Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 106a 0.0691 1.51
94a -6.3002 105a -0.0065 2.26
95a -6.1886 105a -0.0065 1.31
96a -6.1426 106a 0.0691 23.15
96a -6.1426 108a 0.5276 1.29
96a -6.1426 111a 0.7667 4.93
96a -6.1426 115a 1.1377 4.74
97a -5.9772 106a 0.0691 21.54
97a -5.9772 107a 0.3048 1.31
99a -5.6813 107a 0.3048 1.24

71 singlet∆E (eV): 5.39Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 111a 0.7667 1.2
96a -6.1426 106a 0.0691 4.96
96a -6.1426 111a 0.7667 1.12
97a -5.9772 105a -0.0065 1.22
97a -5.9772 107a 0.3048 3.99
97a -5.9772 109a 0.5701 1.57
98a -5.9041 107a 0.3048 4.41
99a -5.6813 108a 0.5276 2.16
99a -5.6813 109a 0.5701 2.08
101a -4.7417 110a 0.7182 3.54

72 singlet∆E (eV): 5.40Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 105a -0.0065 4.58
95a -6.1886 111a 0.7667 6.67
95a -6.1886 114a 1.0910 1.76
96a -6.1426 105a -0.0065 1.66
97a -5.9772 105a -0.0065 3.37
97a -5.9772 107a 0.3048 2.74
97a -5.9772 111a 0.7667 3.58
99a -5.6813 107a 0.3048 1.88
100a -5.4676 107a 0.3048 1.02
100a -5.4676 108a 0.5276 10.06

73 singlet∆E (eV): 5.42Osc. strength : 6.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 105a -0.0065 1.95
95a -6.1886 111a 0.7667 3.22
96a -6.1426 106a 0.0691 1.1
97a -5.9772 111a 0.7667 3.21
98a -5.9041 107a 0.3048 6.34
99a -5.6813 108a 0.5276 1.26
99a -5.6813 109a 0.5701 2.82
100a -5.4676 107a 0.3048 1.41
100a -5.4676 108a 0.5276 2.17
101a -4.7417 115a 1.1377 1.8

74 singlet∆E (eV): 5.42Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 105a -0.0065 1.01
95a -6.1886 105a -0.0065 1.2
95a -6.1886 111a 0.7667 3.56
97a -5.9772 107a 0.3048 1.82
97a -5.9772 111a 0.7667 1.01
99a -5.6813 107a 0.3048 3.6
99a -5.6813 111a 0.7667 1.1
100a -5.4676 108a 0.5276 3.98
100a -5.4676 109a 0.5701 2.54
101a -4.7417 112a 0.9701 3.64

75 singlet∆E (eV): 5.43Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 105a -0.0065 1.49
95a -6.1886 105a -0.0065 6.88
95a -6.1886 110a 0.7182 1.48
95a -6.1886 111a 0.7667 9.51
95a -6.1886 114a 1.0910 2.56
95a -6.1886 115a 1.1377 1.07
96a -6.1426 105a -0.0065 1.18
97a -5.9772 111a 0.7667 3.34
99a -5.6813 107a 0.3048 2.87
99a -5.6813 111a 0.7667 2.3

76 singlet∆E (eV): 5.44Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 105a -0.0065 1.06
96a -6.1426 106a 0.0691 5.81
97a -5.9772 106a 0.0691 2.22
97a -5.9772 107a 0.3048 11.14
97a -5.9772 109a 0.5701 2.99
97a -5.9772 111a 0.7667 1.38
98a -5.9041 107a 0.3048 6.57
98a -5.9041 108a 0.5276 1.25
98a -5.9041 111a 0.7667 1.02
99a -5.6813 108a 0.5276 2.9

77 singlet∆E (eV): 5.45Osc. strength : 3.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 105a -0.0065 1.3
95a -6.1886 105a -0.0065 2.68
96a -6.1426 105a -0.0065 47.58
99a -5.6813 111a 0.7667 1.11
100a -5.4676 108a 0.5276 1.75
103a -4.7176 114a 1.0910 2.25
103a -4.7176 115a 1.1377 1.48
103a -4.7176 116a 1.1625 19.19
103a -4.7176 119a 1.3482 11.16

78 singlet∆E (eV): 5.46Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 105a -0.0065 2.27
96a -6.1426 105a -0.0065 28.56
103a -4.7176 112a 0.9701 1.63
103a -4.7176 114a 1.0910 2.8
103a -4.7176 115a 1.1377 2.35
103a -4.7176 116a 1.1625 29.65
103a -4.7176 119a 1.3482 20.07

79 singlet∆E (eV): 5.49Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 105a -0.0065 1.54
95a -6.1886 105a -0.0065 1.16
95a -6.1886 106a 0.0691 2.21
95a -6.1886 107a 0.3048 1.25
96a -6.1426 105a -0.0065 5.74
98a -5.9041 107a 0.3048 1.14
99a -5.6813 107a 0.3048 1.82
99a -5.6813 110a 0.7182 1.37
99a -5.6813 111a 0.7667 8.11
100a -5.4676 108a 0.5276 3.79

80 singlet∆E (eV): 5.51Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.1426 105a -0.0065 2.01
100a -5.4676 108a 0.5276 1.39
100a -5.4676 111a 0.7667 3.79
102a -4.7246 118a 1.2806 1.17
102a -4.7246 120a 1.5065 1.55
102a -4.7246 122a 1.6201 2.55
103a -4.7176 109a 0.5701 1.06
103a -4.7176 113a 1.0002 4.14
103a -4.7176 114a 1.0910 1.28
103a -4.7176 115a 1.1377 2.15

81 singlet∆E (eV): 5.51Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 111a 0.7667 6.42
100a -5.4676 109a 0.5701 5.34
100a -5.4676 111a 0.7667 1.02
100a -5.4676 113a 1.0002 1.43
102a -4.7246 114a 1.0910 1.67
102a -4.7246 116a 1.1625 1.26
102a -4.7246 117a 1.2063 1.93
102a -4.7246 120a 1.5065 4.87
102a -4.7246 121a 1.5686 6.43
102a -4.7246 122a 1.6201 2.34

82 singlet∆E (eV): 5.54Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 106a 0.0691 3.88
96a -6.1426 106a 0.0691 2.57
98a -5.9041 107a 0.3048 1
99a -5.6813 108a 0.5276 9.49
99a -5.6813 109a 0.5701 1.17
99a -5.6813 111a 0.7667 10.45
100a -5.4676 108a 0.5276 7.8
100a -5.4676 110a 0.7182 5.53
100a -5.4676 111a 0.7667 16.99
100a -5.4676 113a 1.0002 1.2

83 singlet∆E (eV): 5.55Osc. strength : 8.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 105a -0.0065 1.01
95a -6.1886 105a -0.0065 1.55
95a -6.1886 106a 0.0691 1.48
97a -5.9772 107a 0.3048 25.17
97a -5.9772 109a 0.5701 4.74
98a -5.9041 107a 0.3048 9.64
98a -5.9041 109a 0.5701 1.31
99a -5.6813 107a 0.3048 6.04
99a -5.6813 112a 0.9701 1.48
100a -5.4676 109a 0.5701 28.26

84 singlet∆E (eV): 5.56Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 106a 0.0691 3.27
98a -5.9041 107a 0.3048 1.18
99a -5.6813 108a 0.5276 9.63
99a -5.6813 111a 0.7667 3.43
100a -5.4676 108a 0.5276 5.3
100a -5.4676 110a 0.7182 3.43
100a -5.4676 111a 0.7667 1.11
101a -4.7417 117a 1.2063 1.45
101a -4.7417 119a 1.3482 1.55
102a -4.7246 117a 1.2063 1.32

85 singlet∆E (eV): 5.56Osc. strength : 9.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 106a 0.0691 3.26
94a -6.3002 105a -0.0065 1.14
94a -6.3002 106a 0.0691 1.35
95a -6.1886 105a -0.0065 2.9
95a -6.1886 106a 0.0691 43.8
96a -6.1426 106a 0.0691 1.07
97a -5.9772 107a 0.3048 1.32
100a -5.4676 110a 0.7182 7.98
101a -4.7417 116a 1.1625 2.1
101a -4.7417 117a 1.2063 1.98

86 singlet∆E (eV): 5.57Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 105a -0.0065 5.6
95a -6.1886 106a 0.0691 3.45
98a -5.9041 107a 0.3048 2.22
99a -5.6813 108a 0.5276 3.71
100a -5.4676 110a 0.7182 1.45
103a -4.7176 115a 1.1377 1.99
103a -4.7176 117a 1.2063 11.84
103a -4.7176 118a 1.2806 17.54
103a -4.7176 119a 1.3482 3.88
103a -4.7176 120a 1.5065 5.29

87 singlet∆E (eV): 5.57Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 105a -0.0065 4.09
94a -6.3002 106a 0.0691 2.64
95a -6.1886 105a -0.0065 27.87
95a -6.1886 106a 0.0691 16.28
95a -6.1886 111a 0.7667 1.85
96a -6.1426 105a -0.0065 1.82
97a -5.9772 111a 0.7667 3.18
99a -5.6813 108a 0.5276 1.33
100a -5.4676 110a 0.7182 3.39
101a -4.7417 117a 1.2063 1.23

88 singlet∆E (eV): 5.58Osc. strength : 3.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 105a -0.0065 2.81
95a -6.1886 105a -0.0065 9.56
95a -6.1886 106a 0.0691 5.71
97a -5.9772 111a 0.7667 1.29
101a -4.7417 116a 1.1625 7.94
101a -4.7417 117a 1.2063 4.09
101a -4.7417 118a 1.2806 2.57
101a -4.7417 119a 1.3482 45.04
101a -4.7417 121a 1.5686 3.43

89 singlet∆E (eV): 5.59Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 105a -0.0065 1.21
96a -6.1426 105a -0.0065 1.13
97a -5.9772 107a 0.3048 5.15
97a -5.9772 109a 0.5701 1.15
99a -5.6813 108a 0.5276 3.96
99a -5.6813 109a 0.5701 3.68
99a -5.6813 110a 0.7182 2.2
99a -5.6813 111a 0.7667 1.91
100a -5.4676 107a 0.3048 1.15
100a -5.4676 109a 0.5701 1.32

90 singlet∆E (eV): 5.60Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 107a 0.3048 2.03
95a -6.1886 109a 0.5701 1.14
99a -5.6813 108a 0.5276 2.42
99a -5.6813 110a 0.7182 3.54
99a -5.6813 111a 0.7667 1.29
100a -5.4676 110a 0.7182 2.28
100a -5.4676 116a 1.1625 1.14
101a -4.7417 114a 1.0910 1.31
101a -4.7417 115a 1.1377 1.48
101a -4.7417 116a 1.1625 1.95

91 singlet∆E (eV): 5.61Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 105a -0.0065 3.93
95a -6.1886 111a 0.7667 2.79
96a -6.1426 106a 0.0691 1.35
97a -5.9772 107a 0.3048 2.68
97a -5.9772 109a 0.5701 1.21
98a -5.9041 107a 0.3048 2.27
99a -5.6813 107a 0.3048 1.46
99a -5.6813 108a 0.5276 19.06
99a -5.6813 110a 0.7182 5.29
99a -5.6813 111a 0.7667 2.48

92 singlet∆E (eV): 5.62Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 106a 0.0691 1.46
94a -6.3002 105a -0.0065 8.54
94a -6.3002 106a 0.0691 23.35
95a -6.1886 105a -0.0065 1.11
96a -6.1426 106a 0.0691 4.83
96a -6.1426 107a 0.3048 1.59
96a -6.1426 108a 0.5276 2.16
96a -6.1426 111a 0.7667 1.13
98a -5.9041 108a 0.5276 1.89
98a -5.9041 111a 0.7667 1.53

93 singlet∆E (eV): 5.63Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 105a -0.0065 1.13
94a -6.3002 106a 0.0691 15.37
95a -6.1886 106a 0.0691 1.31
96a -6.1426 106a 0.0691 2.01
96a -6.1426 107a 0.3048 7.57
96a -6.1426 108a 0.5276 4.65
97a -5.9772 107a 0.3048 4.25
98a -5.9041 107a 0.3048 1.78
98a -5.9041 108a 0.5276 1.06
99a -5.6813 107a 0.3048 1.98

94 singlet∆E (eV): 5.64Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 105a -0.0065 1.28
94a -6.3002 105a -0.0065 3.49
94a -6.3002 106a 0.0691 19.32
98a -5.9041 107a 0.3048 4.07
99a -5.6813 109a 0.5701 11.52
99a -5.6813 111a 0.7667 3.38
100a -5.4676 110a 0.7182 7.09
100a -5.4676 117a 1.2063 1.27
101a -4.7417 120a 1.5065 3.13
102a -4.7246 118a 1.2806 1.28

95 singlet∆E (eV): 5.65Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 106a 0.0691 3.1
94a -6.3002 106a 0.0691 4.4
95a -6.1886 106a 0.0691 1.92
96a -6.1426 106a 0.0691 5.03
96a -6.1426 107a 0.3048 6.23
96a -6.1426 108a 0.5276 5.29
96a -6.1426 111a 0.7667 2.25
96a -6.1426 115a 1.1377 1.98
97a -5.9772 109a 0.5701 1.58
99a -5.6813 109a 0.5701 8.95

96 singlet∆E (eV): 5.66Osc. strength : 9.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 106a 0.0691 2.66
95a -6.1886 106a 0.0691 1.38
96a -6.1426 106a 0.0691 4.22
96a -6.1426 108a 0.5276 1.42
96a -6.1426 111a 0.7667 2.36
96a -6.1426 115a 1.1377 1.37
97a -5.9772 107a 0.3048 1.56
99a -5.6813 108a 0.5276 2.25
99a -5.6813 109a 0.5701 2.77
99a -5.6813 111a 0.7667 2.95

97 singlet∆E (eV): 5.67Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 106a 0.0691 1.76
95a -6.1886 107a 0.3048 1.22
96a -6.1426 107a 0.3048 3.48
96a -6.1426 108a 0.5276 2.16
102a -4.7246 115a 1.1377 1.02
102a -4.7246 118a 1.2806 2.76
102a -4.7246 120a 1.5065 1.41
102a -4.7246 121a 1.5686 1.52
103a -4.7176 117a 1.2063 2.85
103a -4.7176 118a 1.2806 3.73

98 singlet∆E (eV): 5.68Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 106a 0.0691 2.15
96a -6.1426 106a 0.0691 1.79
96a -6.1426 107a 0.3048 4.89
96a -6.1426 111a 0.7667 1.62
98a -5.9041 111a 0.7667 1.28
99a -5.6813 110a 0.7182 6.2
100a -5.4676 113a 1.0002 1.73
100a -5.4676 117a 1.2063 1.21
101a -4.7417 118a 1.2806 1.5
101a -4.7417 120a 1.5065 3.16

99 singlet∆E (eV): 5.69Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 106a 0.0691 9.54
94a -6.3002 106a 0.0691 2.2
95a -6.1886 106a 0.0691 1.4
96a -6.1426 106a 0.0691 2.64
96a -6.1426 107a 0.3048 10.42
96a -6.1426 111a 0.7667 3.76
96a -6.1426 115a 1.1377 1.45
97a -5.9772 109a 0.5701 2.27
101a -4.7417 120a 1.5065 2.65
101a -4.7417 121a 1.5686 1.17

100 singlet∆E (eV): 5.71Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 105a -0.0065 1.82
93a -6.4837 105a -0.0065 37.76
93a -6.4837 106a 0.0691 2.14
94a -6.3002 105a -0.0065 1.18
94a -6.3002 106a 0.0691 1.03
95a -6.1886 105a -0.0065 1.94
95a -6.1886 107a 0.3048 1.34
98a -5.9041 108a 0.5276 5.32
98a -5.9041 111a 0.7667 2.95
99a -5.6813 108a 0.5276 6.28

101 singlet∆E (eV): 5.71Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 105a -0.0065 1.88
93a -6.4837 106a 0.0691 2.26
94a -6.3002 106a 0.0691 2.87
96a -6.1426 107a 0.3048 7.77
96a -6.1426 108a 0.5276 1.83
98a -5.9041 107a 0.3048 1.01
99a -5.6813 109a 0.5701 2.43
99a -5.6813 111a 0.7667 2.34
102a -4.7246 120a 1.5065 5.33
102a -4.7246 121a 1.5686 7.13

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 105a -0.0065 31.9
93a -6.4837 106a 0.0691 3.89
95a -6.1886 107a 0.3048 1.82
96a -6.1426 107a 0.3048 1.3
98a -5.9041 108a 0.5276 11.72
98a -5.9041 111a 0.7667 1.82
99a -5.6813 109a 0.5701 1.11
99a -5.6813 110a 0.7182 1.05
99a -5.6813 114a 1.0910 1.06
100a -5.4676 113a 1.0002 2.79

103 singlet∆E (eV): 5.72Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 105a -0.0065 2.57
93a -6.4837 106a 0.0691 1.71
95a -6.1886 107a 0.3048 12.3
95a -6.1886 109a 0.5701 3.22
96a -6.1426 107a 0.3048 2.9
96a -6.1426 108a 0.5276 1.04
97a -5.9772 108a 0.5276 1.92
98a -5.9041 107a 0.3048 2.06
98a -5.9041 108a 0.5276 13.64
99a -5.6813 107a 0.3048 2.14

104 singlet∆E (eV): 5.74Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 106a 0.0691 2.86
94a -6.3002 107a 0.3048 1.95
95a -6.1886 107a 0.3048 21.22
95a -6.1886 109a 0.5701 9.27
97a -5.9772 108a 0.5276 1.26
97a -5.9772 110a 0.7182 1.25
98a -5.9041 109a 0.5701 1.07
99a -5.6813 109a 0.5701 1.46
99a -5.6813 110a 0.7182 5.86
101a -4.7417 120a 1.5065 1.84

105 singlet∆E (eV): 5.74Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 105a -0.0065 2.28
94a -6.3002 107a 0.3048 2.77
95a -6.1886 107a 0.3048 7.83
95a -6.1886 109a 0.5701 4.44
97a -5.9772 110a 0.7182 1.21
98a -5.9041 108a 0.5276 18.82
98a -5.9041 109a 0.5701 2.14
99a -5.6813 108a 0.5276 1.3
99a -5.6813 110a 0.7182 3.54
101a -4.7417 121a 1.5686 1.52

106 singlet∆E (eV): 5.75Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 105a -0.0065 11.93
92a -6.6531 105a -0.0065 10.65
92a -6.6531 106a 0.0691 10.06
93a -6.4837 106a 0.0691 1.72
94a -6.3002 105a -0.0065 28.42
94a -6.3002 111a 0.7667 1.22
94a -6.3002 119a 1.3482 1.28
95a -6.1886 105a -0.0065 2.13
96a -6.1426 106a 0.0691 1.61
96a -6.1426 111a 0.7667 1.71

107 singlet∆E (eV): 5.76Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 107a 0.3048 2.02
98a -5.9041 108a 0.5276 3.6
99a -5.6813 108a 0.5276 1.05
99a -5.6813 110a 0.7182 2.78
101a -4.7417 121a 1.5686 3.46
102a -4.7246 120a 1.5065 12.33
102a -4.7246 121a 1.5686 1.37
102a -4.7246 122a 1.6201 4.75
103a -4.7176 112a 0.9701 1.26
103a -4.7176 115a 1.1377 1.97

108 singlet∆E (eV): 5.78Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 105a -0.0065 1.32
92a -6.6531 106a 0.0691 4.5
93a -6.4837 106a 0.0691 26.17
94a -6.3002 105a -0.0065 1.18
94a -6.3002 107a 0.3048 1.71
94a -6.3002 108a 0.5276 1.62
95a -6.1886 111a 0.7667 1.13
96a -6.1426 106a 0.0691 3.34
96a -6.1426 111a 0.7667 1.45
96a -6.1426 115a 1.1377 1.2

109 singlet∆E (eV): 5.80Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 106a 0.0691 1.14
93a -6.4837 106a 0.0691 8.4
94a -6.3002 107a 0.3048 18.54
94a -6.3002 108a 0.5276 5.7
94a -6.3002 111a 0.7667 1.47
95a -6.1886 107a 0.3048 4.77
96a -6.1426 106a 0.0691 1.53
96a -6.1426 108a 0.5276 1.31
96a -6.1426 111a 0.7667 1.57
97a -5.9772 108a 0.5276 4.77

110 singlet∆E (eV): 5.80Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6813 110a 0.7182 2.56
100a -5.4676 113a 1.0002 1.55
101a -4.7417 114a 1.0910 1.33
101a -4.7417 116a 1.1625 1.79
101a -4.7417 117a 1.2063 2.37
101a -4.7417 118a 1.2806 2.32
101a -4.7417 120a 1.5065 6.94
101a -4.7417 121a 1.5686 2.9
101a -4.7417 122a 1.6201 25.43
101a -4.7417 123a 1.7850 1.87

111 singlet∆E (eV): 5.81Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 107a 0.3048 5.75
94a -6.3002 108a 0.5276 1.15
95a -6.1886 107a 0.3048 1.91
95a -6.1886 116a 1.1625 1.34
96a -6.1426 107a 0.3048 3.22
96a -6.1426 119a 1.3482 1.37
97a -5.9772 109a 0.5701 2.13
97a -5.9772 110a 0.7182 1.37
97a -5.9772 116a 1.1625 1.38
98a -5.9041 107a 0.3048 1.06

112 singlet∆E (eV): 5.82Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 106a 0.0691 6.01
94a -6.3002 107a 0.3048 1.23
96a -6.1426 107a 0.3048 1.99
96a -6.1426 111a 0.7667 1.37
99a -5.6813 116a 1.1625 1.6
100a -5.4676 112a 0.9701 2.02
100a -5.4676 113a 1.0002 1.64
100a -5.4676 114a 1.0910 5.1
100a -5.4676 115a 1.1377 3.71
101a -4.7417 117a 1.2063 1.31

113 singlet∆E (eV): 5.84Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 1.19
94a -6.3002 107a 0.3048 2.92
96a -6.1426 107a 0.3048 2.2
97a -5.9772 109a 0.5701 3.33
98a -5.9041 107a 0.3048 1.84
98a -5.9041 109a 0.5701 14.36
99a -5.6813 108a 0.5276 1.17
100a -5.4676 113a 1.0002 1.9
100a -5.4676 114a 1.0910 3.92
100a -5.4676 116a 1.1625 1.36

114 singlet∆E (eV): 5.84Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 106a 0.0691 1.99
93a -6.4837 105a -0.0065 2.16
93a -6.4837 106a 0.0691 2.39
95a -6.1886 111a 0.7667 4.27
96a -6.1426 119a 1.3482 1.81
97a -5.9772 111a 0.7667 2.7
97a -5.9772 116a 1.1625 1.81
99a -5.6813 111a 0.7667 5.78
99a -5.6813 113a 1.0002 1.45
99a -5.6813 116a 1.1625 2.18

115 singlet∆E (eV): 5.86Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 106a 0.0691 1.74
95a -6.1886 116a 1.1625 1.03
96a -6.1426 107a 0.3048 2.1
96a -6.1426 108a 0.5276 1.05
96a -6.1426 111a 0.7667 3.69
96a -6.1426 119a 1.3482 1.53
97a -5.9772 108a 0.5276 1.86
97a -5.9772 109a 0.5701 1.29
98a -5.9041 107a 0.3048 2.13
98a -5.9041 108a 0.5276 1.22

116 singlet∆E (eV): 5.86Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 105a -0.0065 1.09
94a -6.3002 107a 0.3048 2.14
94a -6.3002 108a 0.5276 3.51
95a -6.1886 106a 0.0691 1.29
95a -6.1886 116a 1.1625 6.58
95a -6.1886 119a 1.3482 2.95
97a -5.9772 110a 0.7182 1.58
97a -5.9772 111a 0.7667 1.34
97a -5.9772 116a 1.1625 9.88
97a -5.9772 119a 1.3482 2.2

117 singlet∆E (eV): 5.87Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 106a 0.0691 1.01
95a -6.1886 107a 0.3048 1.92
95a -6.1886 116a 1.1625 5.53
95a -6.1886 119a 1.3482 1.91
96a -6.1426 111a 0.7667 1.33
97a -5.9772 116a 1.1625 5.55
97a -5.9772 119a 1.3482 1.72
98a -5.9041 109a 0.5701 9.44
98a -5.9041 111a 0.7667 1.81
99a -5.6813 109a 0.5701 1.72

118 singlet∆E (eV): 5.88Osc. strength : 7.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 1.71
93a -6.4837 111a 0.7667 1.32
94a -6.3002 107a 0.3048 3.19
94a -6.3002 108a 0.5276 3.45
94a -6.3002 111a 0.7667 1.34
96a -6.1426 115a 1.1377 1.01
97a -5.9772 107a 0.3048 6.85
97a -5.9772 108a 0.5276 23.15
97a -5.9772 109a 0.5701 4
98a -5.9041 108a 0.5276 4.58

119 singlet∆E (eV): 5.89Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 116a 1.1625 1.6
97a -5.9772 108a 0.5276 1.26
97a -5.9772 111a 0.7667 1.04
98a -5.9041 108a 0.5276 3.87
98a -5.9041 109a 0.5701 9.44
98a -5.9041 110a 0.7182 2.13
100a -5.4676 112a 0.9701 9.03
100a -5.4676 115a 1.1377 4.52
102a -4.7246 121a 1.5686 1.1
102a -4.7246 123a 1.7850 2.13

120 singlet∆E (eV): 5.90Osc. strength : 7.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 1.09
94a -6.3002 107a 0.3048 4.38
97a -5.9772 108a 0.5276 6.29
97a -5.9772 109a 0.5701 1.03
97a -5.9772 110a 0.7182 1.07
98a -5.9041 109a 0.5701 11.05
98a -5.9041 110a 0.7182 1.06
99a -5.6813 110a 0.7182 3.03
99a -5.6813 114a 1.0910 1.57
100a -5.4676 112a 0.9701 7.85

121 singlet∆E (eV): 5.91Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 107a 0.3048 3.45
96a -6.1426 117a 1.2063 1.05
96a -6.1426 119a 1.3482 2.94
97a -5.9772 109a 0.5701 1.93
98a -5.9041 110a 0.7182 11.97
98a -5.9041 116a 1.1625 1.51
98a -5.9041 119a 1.3482 1.29
99a -5.6813 110a 0.7182 1.02
99a -5.6813 113a 1.0002 1.76
100a -5.4676 113a 1.0002 8.24

122 singlet∆E (eV): 5.91Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 111a 0.7667 1.35
94a -6.3002 107a 0.3048 1.12
95a -6.1886 116a 1.1625 1.7
97a -5.9772 110a 0.7182 1.65
98a -5.9041 109a 0.5701 1.32
98a -5.9041 110a 0.7182 2.1
98a -5.9041 111a 0.7667 1.49
100a -5.4676 113a 1.0002 5.21
100a -5.4676 114a 1.0910 3.12
100a -5.4676 115a 1.1377 3.15

123 singlet∆E (eV): 5.92Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 105a -0.0065 1.36
93a -6.4837 107a 0.3048 1.19
93a -6.4837 111a 0.7667 1.7
93a -6.4837 116a 1.1625 1.41
93a -6.4837 119a 1.3482 2.02
96a -6.1426 106a 0.0691 1.37
96a -6.1426 108a 0.5276 2.16
96a -6.1426 115a 1.1377 2.52
96a -6.1426 116a 1.1625 5.88
96a -6.1426 117a 1.2063 7.61

124 singlet∆E (eV): 5.94Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 108a 0.5276 1.35
94a -6.3002 111a 0.7667 1.27
95a -6.1886 110a 0.7182 1.24
96a -6.1426 109a 0.5701 1.26
97a -5.9772 107a 0.3048 2.33
97a -5.9772 109a 0.5701 8.1
97a -5.9772 110a 0.7182 2.26
97a -5.9772 111a 0.7667 1.19
97a -5.9772 112a 0.9701 1.47
98a -5.9041 107a 0.3048 1.97

125 singlet∆E (eV): 5.95Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 1.18
93a -6.4837 106a 0.0691 1.24
93a -6.4837 107a 0.3048 1.84
93a -6.4837 108a 0.5276 1.01
93a -6.4837 111a 0.7667 3.75
93a -6.4837 116a 1.1625 3.91
93a -6.4837 117a 1.2063 1.07
94a -6.3002 108a 0.5276 5.42
94a -6.3002 111a 0.7667 1.32
95a -6.1886 108a 0.5276 1.73

126 singlet∆E (eV): 5.96Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 1.61
93a -6.4837 116a 1.1625 1.85
94a -6.3002 108a 0.5276 1.64
96a -6.1426 107a 0.3048 1.06
96a -6.1426 119a 1.3482 1.32
97a -5.9772 108a 0.5276 4.76
97a -5.9772 109a 0.5701 2.4
98a -5.9041 110a 0.7182 5.56
98a -5.9041 116a 1.1625 1.54
99a -5.6813 112a 0.9701 2.03

127 singlet∆E (eV): 5.96Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.1426 119a 1.3482 1.86
100a -5.4676 114a 1.0910 1.36
100a -5.4676 117a 1.2063 1.48
100a -5.4676 118a 1.2806 1.68
102a -4.7246 123a 1.7850 5.16
102a -4.7246 124a 1.8362 1.37
102a -4.7246 126a 1.9801 3.84
103a -4.7176 120a 1.5065 11.08
103a -4.7176 123a 1.7850 1.59
103a -4.7176 124a 1.8362 1.26

128 singlet∆E (eV): 5.96Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9772 109a 0.5701 1.23
98a -5.9041 110a 0.7182 7.73
100a -5.4676 115a 1.1377 1.12
100a -5.4676 117a 1.2063 1.27
101a -4.7417 122a 1.6201 1.1
101a -4.7417 123a 1.7850 2.17
102a -4.7246 120a 1.5065 1.84
102a -4.7246 122a 1.6201 2.07
102a -4.7246 123a 1.7850 23.55
102a -4.7246 124a 1.8362 10.41

129 singlet∆E (eV): 5.97Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 105a -0.0065 3.82
92a -6.6531 108a 0.5276 1.21
94a -6.3002 107a 0.3048 9.57
95a -6.1886 116a 1.1625 1.29
97a -5.9772 107a 0.3048 2.43
97a -5.9772 108a 0.5276 2.08
97a -5.9772 109a 0.5701 16.57
98a -5.9041 110a 0.7182 2.54
99a -5.6813 112a 0.9701 1.92
99a -5.6813 113a 1.0002 2.03

130 singlet∆E (eV): 5.97Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 107a 0.3048 4.68
95a -6.1886 107a 0.3048 1.07
96a -6.1426 107a 0.3048 1.61
96a -6.1426 119a 1.3482 1.47
97a -5.9772 107a 0.3048 1.3
97a -5.9772 109a 0.5701 1.93
97a -5.9772 110a 0.7182 2.73
97a -5.9772 111a 0.7667 1.79
97a -5.9772 116a 1.1625 1.2
98a -5.9041 108a 0.5276 1.2

131 singlet∆E (eV): 5.98Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 106a 0.0691 1.22
92a -6.6531 105a -0.0065 6.43
93a -6.4837 107a 0.3048 1.55
94a -6.3002 107a 0.3048 7.17
94a -6.3002 108a 0.5276 1.05
94a -6.3002 111a 0.7667 4.16
94a -6.3002 115a 1.1377 1.51
96a -6.1426 108a 0.5276 1.73
97a -5.9772 107a 0.3048 2.91
97a -5.9772 109a 0.5701 3.7

132 singlet∆E (eV): 6.00Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 105a -0.0065 2.65
93a -6.4837 107a 0.3048 5.34
93a -6.4837 110a 0.7182 1.44
93a -6.4837 111a 0.7667 2.02
93a -6.4837 116a 1.1625 1.02
94a -6.3002 107a 0.3048 1.26
94a -6.3002 108a 0.5276 2.05
95a -6.1886 108a 0.5276 1.1
96a -6.1426 107a 0.3048 4.34
96a -6.1426 108a 0.5276 1.53

133 singlet∆E (eV): 6.00Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 10
93a -6.4837 110a 0.7182 1.35
93a -6.4837 116a 1.1625 1.02
94a -6.3002 108a 0.5276 3.93
95a -6.1886 108a 0.5276 1.06
95a -6.1886 110a 0.7182 1.31
96a -6.1426 107a 0.3048 2.77
96a -6.1426 108a 0.5276 3.16
96a -6.1426 109a 0.5701 4.22
96a -6.1426 111a 0.7667 1.46

134 singlet∆E (eV): 6.01Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 2.65
93a -6.4837 116a 1.1625 4.41
93a -6.4837 119a 1.3482 2.17
94a -6.3002 108a 0.5276 3.83
94a -6.3002 111a 0.7667 1.54
95a -6.1886 116a 1.1625 1.55
96a -6.1426 107a 0.3048 1.32
96a -6.1426 116a 1.1625 2.1
96a -6.1426 117a 1.2063 1.31
97a -5.9772 108a 0.5276 7.88

135 singlet∆E (eV): 6.02Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 3.58
93a -6.4837 111a 0.7667 1.57
94a -6.3002 108a 0.5276 6.75
95a -6.1886 108a 0.5276 2.31
95a -6.1886 109a 0.5701 1.18
95a -6.1886 111a 0.7667 1.15
96a -6.1426 107a 0.3048 1.25
96a -6.1426 108a 0.5276 1.44
96a -6.1426 111a 0.7667 1.14
97a -5.9772 108a 0.5276 2.87

136 singlet∆E (eV): 6.02Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 105a -0.0065 1.05
91a -6.9197 106a 0.0691 5.3
92a -6.6531 105a -0.0065 19.59
92a -6.6531 106a 0.0691 2.06
94a -6.3002 111a 0.7667 2.58
94a -6.3002 115a 1.1377 1.85
94a -6.3002 119a 1.3482 1.06
95a -6.1886 110a 0.7182 1.01
97a -5.9772 110a 0.7182 8.54
98a -5.9041 111a 0.7667 1.8

137 singlet∆E (eV): 6.03Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 105a -0.0065 1.2
93a -6.4837 107a 0.3048 2.63
95a -6.1886 108a 0.5276 1.79
96a -6.1426 109a 0.5701 2
99a -5.6813 112a 0.9701 1.46
101a -4.7417 117a 1.2063 1.47
101a -4.7417 122a 1.6201 11.91
101a -4.7417 123a 1.7850 6.17
101a -4.7417 124a 1.8362 6.18
101a -4.7417 125a 1.9418 13.05

138 singlet∆E (eV): 6.04Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 1.12
94a -6.3002 108a 0.5276 2.42
95a -6.1886 108a 0.5276 1.39
97a -5.9772 108a 0.5276 1.11
99a -5.6813 112a 0.9701 1.55
99a -5.6813 113a 1.0002 1.05
102a -4.7246 123a 1.7850 1.18
103a -4.7176 118a 1.2806 2.78
103a -4.7176 120a 1.5065 1.34
103a -4.7176 121a 1.5686 4.67

139 singlet∆E (eV): 6.05Osc. strength : 5.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 106a 0.0691 4.73
92a -6.6531 105a -0.0065 8.67
92a -6.6531 106a 0.0691 3.45
93a -6.4837 107a 0.3048 4.65
93a -6.4837 116a 1.1625 3.33
93a -6.4837 119a 1.3482 1.24
94a -6.3002 111a 0.7667 1.07
96a -6.1426 109a 0.5701 1.91
97a -5.9772 108a 0.5276 1.25
97a -5.9772 111a 0.7667 2.39

140 singlet∆E (eV): 6.06Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 117a 1.2063 1.81
94a -6.3002 119a 1.3482 3.11
96a -6.1426 108a 0.5276 1.22
97a -5.9772 108a 0.5276 2.2
97a -5.9772 109a 0.5701 2.28
97a -5.9772 110a 0.7182 2.15
97a -5.9772 111a 0.7667 3.84
97a -5.9772 116a 1.1625 1.58
98a -5.9041 109a 0.5701 1.8
98a -5.9041 111a 0.7667 2.05

141 singlet∆E (eV): 6.07Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 105a -0.0065 1.46
93a -6.4837 110a 0.7182 1.31
93a -6.4837 111a 0.7667 2.65
93a -6.4837 116a 1.1625 1.62
96a -6.1426 107a 0.3048 1.39
96a -6.1426 108a 0.5276 1.53
96a -6.1426 110a 0.7182 1.11
97a -5.9772 108a 0.5276 2.47
97a -5.9772 110a 0.7182 5.11
97a -5.9772 111a 0.7667 2.38

142 singlet∆E (eV): 6.08Osc. strength : 5.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 105a -0.0065 2.41
92a -6.6531 106a 0.0691 3.44
93a -6.4837 111a 0.7667 1.18
93a -6.4837 116a 1.1625 2.95
93a -6.4837 119a 1.3482 1.23
94a -6.3002 116a 1.1625 1.49
94a -6.3002 117a 1.2063 2.25
94a -6.3002 119a 1.3482 4.21
95a -6.1886 108a 0.5276 2.89
95a -6.1886 110a 0.7182 2.2

143 singlet∆E (eV): 6.08Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 1.67
94a -6.3002 119a 1.3482 1.1
99a -5.6813 112a 0.9701 3.42
99a -5.6813 115a 1.1377 1.42
100a -5.4676 117a 1.2063 1.04
101a -4.7417 126a 1.9801 1.05
102a -4.7246 124a 1.8362 1.76
103a -4.7176 122a 1.6201 11.75
103a -4.7176 123a 1.7850 5.58
103a -4.7176 124a 1.8362 10.62

144 singlet∆E (eV): 6.08Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 3.21
93a -6.4837 107a 0.3048 1.72
93a -6.4837 116a 1.1625 2.1
94a -6.3002 111a 0.7667 1.07
95a -6.1886 108a 0.5276 1.42
95a -6.1886 110a 0.7182 1.6
96a -6.1426 107a 0.3048 1.61
96a -6.1426 108a 0.5276 1.86
97a -5.9772 110a 0.7182 6.03
97a -5.9772 111a 0.7667 2.42

145 singlet∆E (eV): 6.09Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 105a -0.0065 1.33
92a -6.6531 106a 0.0691 1.64
94a -6.3002 111a 0.7667 1.29
94a -6.3002 115a 1.1377 1.06
94a -6.3002 119a 1.3482 1.07
95a -6.1886 108a 0.5276 5.44
95a -6.1886 110a 0.7182 1.36
97a -5.9772 109a 0.5701 1.65
97a -5.9772 111a 0.7667 1.57
99a -5.6813 113a 1.0002 7.94

146 singlet∆E (eV): 6.09Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 119a 1.3482 1.28
95a -6.1886 108a 0.5276 1.9
96a -6.1426 108a 0.5276 4.55
97a -5.9772 110a 0.7182 8.13
97a -5.9772 111a 0.7667 1.11
98a -5.9041 111a 0.7667 1.11
98a -5.9041 113a 1.0002 1.33
99a -5.6813 113a 1.0002 1.13
99a -5.6813 114a 1.0910 5.31
99a -5.6813 115a 1.1377 4.96

147 singlet∆E (eV): 6.10Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 3.36
93a -6.4837 107a 0.3048 2.98
93a -6.4837 111a 0.7667 2.03
94a -6.3002 108a 0.5276 1.36
94a -6.3002 119a 1.3482 1.5
95a -6.1886 109a 0.5701 2.05
96a -6.1426 107a 0.3048 1.25
96a -6.1426 108a 0.5276 7.95
96a -6.1426 110a 0.7182 2.75
97a -5.9772 108a 0.5276 1.09

148 singlet∆E (eV): 6.11Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 5.2
93a -6.4837 107a 0.3048 2.58
95a -6.1886 108a 0.5276 1.23
97a -5.9772 110a 0.7182 1.01
98a -5.9041 113a 1.0002 1.07
99a -5.6813 112a 0.9701 2.92
99a -5.6813 113a 1.0002 11.12
101a -4.7417 121a 1.5686 4.53
101a -4.7417 123a 1.7850 10.64
101a -4.7417 124a 1.8362 6.35

149 singlet∆E (eV): 6.11Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 105a -0.0065 1.03
92a -6.6531 107a 0.3048 2.33
92a -6.6531 108a 0.5276 2.65
93a -6.4837 111a 0.7667 3.85
95a -6.1886 107a 0.3048 4.39
95a -6.1886 108a 0.5276 6.92
95a -6.1886 109a 0.5701 13.2
95a -6.1886 112a 0.9701 1.06
98a -5.9041 113a 1.0002 8.57
99a -5.6813 114a 1.0910 7.5

150 singlet∆E (eV): 6.13Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 2.35
93a -6.4837 107a 0.3048 6.45
93a -6.4837 111a 0.7667 1.63
94a -6.3002 111a 0.7667 4.62
95a -6.1886 107a 0.3048 3.45
95a -6.1886 109a 0.5701 10.71
96a -6.1426 107a 0.3048 3.34
96a -6.1426 108a 0.5276 2.59
96a -6.1426 109a 0.5701 2.7
96a -6.1426 110a 0.7182 2.87

151 singlet∆E (eV): 6.14Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 2.9
93a -6.4837 107a 0.3048 7.49
93a -6.4837 111a 0.7667 1.05
96a -6.1426 107a 0.3048 3.21
96a -6.1426 108a 0.5276 1.52
96a -6.1426 109a 0.5701 14.12
96a -6.1426 110a 0.7182 12.16
97a -5.9772 108a 0.5276 1.52
97a -5.9772 110a 0.7182 2.74
97a -5.9772 112a 0.9701 1.29

152 singlet∆E (eV): 6.14Osc. strength : 4.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 1.61
93a -6.4837 111a 0.7667 2.13
94a -6.3002 111a 0.7667 1.85
94a -6.3002 119a 1.3482 1.14
95a -6.1886 108a 0.5276 7.03
96a -6.1426 108a 0.5276 1.94
96a -6.1426 109a 0.5701 2.07
97a -5.9772 111a 0.7667 1.23
97a -5.9772 116a 1.1625 4.21
98a -5.9041 113a 1.0002 4.45

153 singlet∆E (eV): 6.15Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 1.26
92a -6.6531 108a 0.5276 1.33
93a -6.4837 107a 0.3048 3.04
94a -6.3002 119a 1.3482 1.01
95a -6.1886 107a 0.3048 1.85
95a -6.1886 108a 0.5276 2.7
95a -6.1886 109a 0.5701 4.25
96a -6.1426 108a 0.5276 5.15
96a -6.1426 109a 0.5701 3.69
99a -5.6813 114a 1.0910 4.74

154 singlet∆E (eV): 6.16Osc. strength : 5.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 105a -0.0065 1.4
92a -6.6531 106a 0.0691 1.01
93a -6.4837 111a 0.7667 2.85
94a -6.3002 108a 0.5276 1.46
94a -6.3002 111a 0.7667 3.3
94a -6.3002 115a 1.1377 1.43
95a -6.1886 108a 0.5276 11.59
98a -5.9041 111a 0.7667 2.33
99a -5.6813 114a 1.0910 1.84
99a -5.6813 117a 1.2063 1.41

155 singlet∆E (eV): 6.17Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 14.6
94a -6.3002 109a 0.5701 4.04
94a -6.3002 111a 0.7667 1.43
95a -6.1886 107a 0.3048 7.62
95a -6.1886 109a 0.5701 13.84
95a -6.1886 110a 0.7182 1.08
95a -6.1886 112a 0.9701 1.79
96a -6.1426 110a 0.7182 5.99
97a -5.9772 112a 0.9701 2.09
98a -5.9041 113a 1.0002 4.39

156 singlet∆E (eV): 6.18Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 108a 0.5276 1.1
93a -6.4837 111a 0.7667 6.61
94a -6.3002 108a 0.5276 2.43
94a -6.3002 111a 0.7667 2.09
96a -6.1426 108a 0.5276 2.89
96a -6.1426 109a 0.5701 4.89
96a -6.1426 116a 1.1625 1.43
97a -5.9772 111a 0.7667 1.82
97a -5.9772 115a 1.1377 2.64
98a -5.9041 111a 0.7667 4.99

157 singlet∆E (eV): 6.19Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 1.48
93a -6.4837 111a 0.7667 1.78
95a -6.1886 109a 0.5701 2.18
96a -6.1426 109a 0.5701 5.93
97a -5.9772 110a 0.7182 1.18
97a -5.9772 112a 0.9701 1.18
98a -5.9041 111a 0.7667 1.68
98a -5.9041 112a 0.9701 1.77
99a -5.6813 110a 0.7182 1.14
99a -5.6813 112a 0.9701 3.12

158 singlet∆E (eV): 6.20Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 1.91
94a -6.3002 108a 0.5276 1.47
95a -6.1886 108a 0.5276 3.28
95a -6.1886 109a 0.5701 1.8
97a -5.9772 111a 0.7667 1.94
99a -5.6813 114a 1.0910 2.39
99a -5.6813 116a 1.1625 4.8
99a -5.6813 117a 1.2063 1.82
100a -5.4676 117a 1.2063 1.12
100a -5.4676 118a 1.2806 5.36

159 singlet∆E (eV): 6.21Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 106a 0.0691 1.32
92a -6.6531 107a 0.3048 2.99
92a -6.6531 108a 0.5276 5.84
93a -6.4837 107a 0.3048 1.94
94a -6.3002 109a 0.5701 14.61
94a -6.3002 111a 0.7667 1.73
94a -6.3002 115a 1.1377 2.05
95a -6.1886 116a 1.1625 1.92
96a -6.1426 109a 0.5701 2.01
96a -6.1426 110a 0.7182 3.2

160 singlet∆E (eV): 6.21Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1886 108a 0.5276 1.3
95a -6.1886 109a 0.5701 1.2
96a -6.1426 109a 0.5701 1.97
96a -6.1426 110a 0.7182 1.58
99a -5.6813 116a 1.1625 4.88
99a -5.6813 117a 1.2063 7.3
99a -5.6813 118a 1.2806 1.47
101a -4.7417 120a 1.5065 1.11
101a -4.7417 122a 1.6201 2.51
101a -4.7417 123a 1.7850 1.09

161 singlet∆E (eV): 6.21Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 3.55
94a -6.3002 108a 0.5276 3.02
95a -6.1886 108a 0.5276 4.14
95a -6.1886 110a 0.7182 1.26
96a -6.1426 109a 0.5701 7.73
96a -6.1426 110a 0.7182 11.36
96a -6.1426 111a 0.7667 1.07
96a -6.1426 115a 1.1377 1.19
97a -5.9772 112a 0.9701 2.55
98a -5.9041 111a 0.7667 1.12

162 singlet∆E (eV): 6.22Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 1.32
93a -6.4837 111a 0.7667 1.04
94a -6.3002 108a 0.5276 1.56
94a -6.3002 111a 0.7667 1.24
96a -6.1426 108a 0.5276 4.58
96a -6.1426 109a 0.5701 9.28
96a -6.1426 111a 0.7667 1.7
98a -5.9041 111a 0.7667 1.52
98a -5.9041 112a 0.9701 1.9
98a -5.9041 113a 1.0002 4.19

163 singlet∆E (eV): 6.23Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 109a 0.5701 1.31
95a -6.1886 108a 0.5276 7.01
95a -6.1886 111a 0.7667 3.62
95a -6.1886 116a 1.1625 2
96a -6.1426 108a 0.5276 2.3
96a -6.1426 110a 0.7182 11.34
96a -6.1426 119a 1.3482 1.07
97a -5.9772 111a 0.7667 3.04
97a -5.9772 116a 1.1625 1.92
98a -5.9041 113a 1.0002 3.08

164 singlet∆E (eV): 6.24Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 1.23
94a -6.3002 108a 0.5276 1.5
95a -6.1886 116a 1.1625 1.21
97a -5.9772 116a 1.1625 1.21
98a -5.9041 110a 0.7182 1.95
98a -5.9041 112a 0.9701 2.11
98a -5.9041 113a 1.0002 8.36
99a -5.6813 113a 1.0002 4.93
99a -5.6813 115a 1.1377 6.33
99a -5.6813 116a 1.1625 3.49

165 singlet∆E (eV): 6.25Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 107a 0.3048 3.9
92a -6.6531 107a 0.3048 2.45
92a -6.6531 108a 0.5276 3.8
94a -6.3002 107a 0.3048 2.03
94a -6.3002 108a 0.5276 4.88
94a -6.3002 109a 0.5701 1.89
96a -6.1426 110a 0.7182 3.22
98a -5.9041 112a 0.9701 4.74
98a -5.9041 113a 1.0002 9.68
98a -5.9041 115a 1.1377 4.53

166 singlet∆E (eV): 6.25Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 109a 0.5701 7.99
95a -6.1886 108a 0.5276 2.03
95a -6.1886 110a 0.7182 2.46
95a -6.1886 116a 1.1625 2.84
97a -5.9772 116a 1.1625 2.74
98a -5.9041 115a 1.1377 1.46
99a -5.6813 114a 1.0910 1.45
101a -4.7417 123a 1.7850 1.97
101a -4.7417 124a 1.8362 2.61
101a -4.7417 125a 1.9418 7.31

167 singlet∆E (eV): 6.26Osc. strength : 7.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 105a -0.0065 1.58
91a -6.9197 107a 0.3048 1.39
91a -6.9197 108a 0.5276 1.3
92a -6.6531 108a 0.5276 11.06
93a -6.4837 108a 0.5276 6.78
94a -6.3002 109a 0.5701 2.63
94a -6.3002 110a 0.7182 5.8
95a -6.1886 108a 0.5276 1.33
95a -6.1886 110a 0.7182 4.18
95a -6.1886 111a 0.7667 1.16

168 singlet∆E (eV): 6.26Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 107a 0.3048 7.18
91a -6.9197 108a 0.5276 1.45
92a -6.6531 107a 0.3048 6.37
92a -6.6531 108a 0.5276 1.63
93a -6.4837 108a 0.5276 1.12
94a -6.3002 107a 0.3048 1.05
94a -6.3002 108a 0.5276 4
94a -6.3002 109a 0.5701 5.57
94a -6.3002 110a 0.7182 2.18
94a -6.3002 111a 0.7667 1

169 singlet∆E (eV): 6.26Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 107a 0.3048 2.33
92a -6.6531 107a 0.3048 4.52
93a -6.4837 109a 0.5701 1.11
94a -6.3002 109a 0.5701 17.1
94a -6.3002 110a 0.7182 5.72
97a -5.9772 112a 0.9701 2.13
98a -5.9041 113a 1.0002 2.81
99a -5.6813 118a 1.2806 5.13
99a -5.6813 119a 1.3482 3.35
100a -5.4676 119a 1.3482 1.47

170 singlet∆E (eV): 6.27Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 108a 0.5276 5.37
94a -6.3002 109a 0.5701 6.11
96a -6.1426 110a 0.7182 1.54
98a -5.9041 112a 0.9701 2.71
98a -5.9041 113a 1.0002 2.37
98a -5.9041 115a 1.1377 1.72
98a -5.9041 117a 1.2063 4.63
100a -5.4676 119a 1.3482 1.14
100a -5.4676 120a 1.5065 2.05
100a -5.4676 122a 1.6201 1.48

171 singlet∆E (eV): 6.28Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 107a 0.3048 1.16
95a -6.1886 108a 0.5276 6.32
95a -6.1886 110a 0.7182 13.67
95a -6.1886 111a 0.7667 1.06
95a -6.1886 116a 1.1625 5.14
97a -5.9772 112a 0.9701 1.24
97a -5.9772 116a 1.1625 2.74
98a -5.9041 112a 0.9701 1.28
99a -5.6813 115a 1.1377 4.26
99a -5.6813 116a 1.1625 1.71

172 singlet∆E (eV): 6.30Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 108a 0.5276 4.31
94a -6.3002 107a 0.3048 1.22
94a -6.3002 109a 0.5701 1.73
94a -6.3002 110a 0.7182 5.49
95a -6.1886 110a 0.7182 2.77
96a -6.1426 110a 0.7182 2.2
96a -6.1426 111a 0.7667 1.55
97a -5.9772 112a 0.9701 1.79
98a -5.9041 111a 0.7667 1.12
98a -5.9041 112a 0.9701 7.83

173 singlet∆E (eV): 6.31Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 110a 0.7182 2.56
97a -5.9772 112a 0.9701 1.35
97a -5.9772 113a 1.0002 1.07
97a -5.9772 114a 1.0910 1.35
98a -5.9041 114a 1.0910 1.09
98a -5.9041 115a 1.1377 1.61
99a -5.6813 114a 1.0910 1.03
99a -5.6813 115a 1.1377 1.27
99a -5.6813 116a 1.1625 2.52
99a -5.6813 117a 1.2063 1.88

174 singlet∆E (eV): 6.31Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 108a 0.5276 1.51
94a -6.3002 109a 0.5701 4.34
94a -6.3002 110a 0.7182 4.28
95a -6.1886 108a 0.5276 1.41
95a -6.1886 110a 0.7182 3.08
95a -6.1886 111a 0.7667 1.34
97a -5.9772 112a 0.9701 15.43
97a -5.9772 113a 1.0002 1.03
97a -5.9772 114a 1.0910 2.26
98a -5.9041 113a 1.0002 1.3

175 singlet∆E (eV): 6.33Osc. strength : 9.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 2.86
92a -6.6531 108a 0.5276 1.24
93a -6.4837 107a 0.3048 1.23
93a -6.4837 109a 0.5701 1.01
94a -6.3002 109a 0.5701 2.13
94a -6.3002 110a 0.7182 9.63
96a -6.1426 108a 0.5276 1.53
96a -6.1426 111a 0.7667 1.21
96a -6.1426 113a 1.0002 1.16
96a -6.1426 119a 1.3482 1.19

176 singlet∆E (eV): 6.34Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 108a 0.5276 2.12
94a -6.3002 111a 0.7667 1.87
95a -6.1886 110a 0.7182 1.02
97a -5.9772 112a 0.9701 1.41
97a -5.9772 113a 1.0002 1.58
97a -5.9772 114a 1.0910 5.48
98a -5.9041 110a 0.7182 1.63
98a -5.9041 112a 0.9701 3.57
98a -5.9041 114a 1.0910 29.94
98a -5.9041 116a 1.1625 1.19

177 singlet∆E (eV): 6.35Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 110a 0.7182 1.02
95a -6.1886 110a 0.7182 5.72
98a -5.9041 114a 1.0910 7.96
99a -5.6813 118a 1.2806 3.69
99a -5.6813 119a 1.3482 6.31
100a -5.4676 120a 1.5065 1.49
101a -4.7417 124a 1.8362 2.11
101a -4.7417 125a 1.9418 14.87
101a -4.7417 126a 1.9801 2.89
101a -4.7417 127a 2.1517 2.74

178 singlet∆E (eV): 6.36Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 108a 0.5276 1.7
93a -6.4837 109a 0.5701 4.92
94a -6.3002 109a 0.5701 2.91
94a -6.3002 110a 0.7182 29.14
95a -6.1886 110a 0.7182 1.35
95a -6.1886 112a 0.9701 1.33
96a -6.1426 113a 1.0002 1.94
97a -5.9772 112a 0.9701 6.78
97a -5.9772 113a 1.0002 2.06
97a -5.9772 114a 1.0910 1.13

179 singlet∆E (eV): 6.36Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 109a 0.5701 6.52
93a -6.4837 110a 0.7182 1.94
94a -6.3002 110a 0.7182 1.57
95a -6.1886 110a 0.7182 5.77
95a -6.1886 111a 0.7667 1.37
95a -6.1886 116a 1.1625 2.38
96a -6.1426 113a 1.0002 2.25
97a -5.9772 111a 0.7667 2.16
97a -5.9772 113a 1.0002 3.02
97a -5.9772 114a 1.0910 6.97

180 singlet∆E (eV): 6.37Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 112a 0.9701 1.69
98a -5.9041 115a 1.1377 4.14
98a -5.9041 117a 1.2063 2.53
98a -5.9041 118a 1.2806 1.45
99a -5.6813 119a 1.3482 2.3
102a -4.7246 128a 2.2799 5.52
103a -4.7176 123a 1.7850 3.95
103a -4.7176 124a 1.8362 1.11
103a -4.7176 125a 1.9418 5
103a -4.7176 127a 2.1517 24.59

181 singlet∆E (eV): 6.38Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.9041 112a 0.9701 1.42
98a -5.9041 114a 1.0910 4.49
98a -5.9041 115a 1.1377 6.22
98a -5.9041 117a 1.2063 8.78
98a -5.9041 118a 1.2806 5.54
99a -5.6813 118a 1.2806 2.15
99a -5.6813 119a 1.3482 10.1
100a -5.4676 120a 1.5065 1.22
100a -5.4676 122a 1.6201 1.19
102a -4.7246 127a 2.1517 2.41

182 singlet∆E (eV): 6.38Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 107a 0.3048 1.13
92a -6.6531 108a 0.5276 1.54
94a -6.3002 109a 0.5701 3.66
94a -6.3002 110a 0.7182 3.09
95a -6.1886 110a 0.7182 2.51
97a -5.9772 112a 0.9701 8.43
97a -5.9772 113a 1.0002 2.34
97a -5.9772 116a 1.1625 1.47
98a -5.9041 114a 1.0910 2.98
98a -5.9041 117a 1.2063 1.38

183 singlet∆E (eV): 6.39Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 108a 0.5276 6.43
93a -6.4837 109a 0.5701 7.66
94a -6.3002 110a 0.7182 2.73
95a -6.1886 110a 0.7182 3.98
95a -6.1886 111a 0.7667 1.81
96a -6.1426 113a 1.0002 1.26
97a -5.9772 112a 0.9701 1.11
97a -5.9772 115a 1.1377 1.96
97a -5.9772 116a 1.1625 3.63
98a -5.9041 112a 0.9701 1.31

184 singlet∆E (eV): 6.40Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 108a 0.5276 1.31
93a -6.4837 108a 0.5276 13.67
93a -6.4837 109a 0.5701 6.57
96a -6.1426 113a 1.0002 1.17
97a -5.9772 112a 0.9701 10.38
97a -5.9772 114a 1.0910 10.05
97a -5.9772 118a 1.2806 1.71
98a -5.9041 112a 0.9701 7.46
98a -5.9041 114a 1.0910 3.1
98a -5.9041 115a 1.1377 1.28

185 singlet∆E (eV): 6.40Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 116a 1.1625 1.45
96a -6.1426 111a 0.7667 1.4
96a -6.1426 113a 1.0002 1.98
97a -5.9772 112a 0.9701 3.31
97a -5.9772 113a 1.0002 8.27
97a -5.9772 114a 1.0910 2.46
97a -5.9772 115a 1.1377 1.66
98a -5.9041 112a 0.9701 15.1
98a -5.9041 114a 1.0910 6.82
98a -5.9041 115a 1.1377 10.47

186 singlet∆E (eV): 6.42Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 108a 0.5276 1.63
93a -6.4837 109a 0.5701 1.67
93a -6.4837 110a 0.7182 4.53
95a -6.1886 110a 0.7182 1.33
96a -6.1426 112a 0.9701 1.82
96a -6.1426 113a 1.0002 12.35
96a -6.1426 116a 1.1625 1.74
97a -5.9772 111a 0.7667 2.38
97a -5.9772 113a 1.0002 5.88
97a -5.9772 114a 1.0910 2.65

187 singlet∆E (eV): 6.42Osc. strength : 6.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.3002 110a 0.7182 1.59
94a -6.3002 111a 0.7667 3.97
95a -6.1886 111a 0.7667 1.58
97a -5.9772 112a 0.9701 2.25
97a -5.9772 113a 1.0002 1.92
97a -5.9772 114a 1.0910 3.13
97a -5.9772 115a 1.1377 1.02
98a -5.9041 117a 1.2063 1.18
99a -5.6813 117a 1.2063 1.89
99a -5.6813 118a 1.2806 4.24

188 singlet∆E (eV): 6.42Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 108a 0.5276 1.32
93a -6.4837 108a 0.5276 15.6
93a -6.4837 109a 0.5701 1.98
93a -6.4837 110a 0.7182 1.19
96a -6.1426 112a 0.9701 3.65
96a -6.1426 113a 1.0002 3.17
96a -6.1426 115a 1.1377 1.76
96a -6.1426 116a 1.1625 1.02
97a -5.9772 112a 0.9701 3.99
97a -5.9772 114a 1.0910 2.74

189 singlet∆E (eV): 6.43Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 107a 0.3048 1.01
93a -6.4837 109a 0.5701 11.08
96a -6.1426 113a 1.0002 5.18
97a -5.9772 113a 1.0002 3.93
97a -5.9772 114a 1.0910 2.71
98a -5.9041 112a 0.9701 2.79
98a -5.9041 114a 1.0910 2.03
98a -5.9041 116a 1.1625 4.77
98a -5.9041 117a 1.2063 3.31
100a -5.4676 120a 1.5065 3.92

190 singlet∆E (eV): 6.44Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 107a 0.3048 1.58
93a -6.4837 109a 0.5701 16.03
96a -6.1426 113a 1.0002 1.43
97a -5.9772 113a 1.0002 3.83
97a -5.9772 114a 1.0910 1.26
97a -5.9772 115a 1.1377 5.35
97a -5.9772 117a 1.2063 1.71
98a -5.9041 112a 0.9701 1.56
98a -5.9041 116a 1.1625 1.6
100a -5.4676 121a 1.5686 1.84

191 singlet∆E (eV): 6.44Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 108a 0.5276 7.13
93a -6.4837 109a 0.5701 4.64
93a -6.4837 110a 0.7182 1.41
94a -6.3002 111a 0.7667 2.05
95a -6.1886 112a 0.9701 1.1
96a -6.1426 113a 1.0002 3
97a -5.9772 112a 0.9701 1.22
97a -5.9772 114a 1.0910 1.83
97a -5.9772 115a 1.1377 1.04
97a -5.9772 116a 1.1625 1.66

192 singlet∆E (eV): 6.46Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 108a 0.5276 1.39
93a -6.4837 109a 0.5701 1.58
93a -6.4837 110a 0.7182 1.66
94a -6.3002 108a 0.5276 1.25
94a -6.3002 111a 0.7667 8.1
94a -6.3002 112a 0.9701 1.33
94a -6.3002 115a 1.1377 1.59
94a -6.3002 116a 1.1625 1.57
96a -6.1426 111a 0.7667 5.02
97a -5.9772 114a 1.0910 5.24

193 singlet∆E (eV): 6.47Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4083 106a 0.0691 2.27
90a -7.3451 106a 0.0691 3.3
91a -6.9197 105a -0.0065 3.87
91a -6.9197 106a 0.0691 7.33
91a -6.9197 107a 0.3048 6.61
91a -6.9197 108a 0.5276 4.39
92a -6.6531 105a -0.0065 2.34
92a -6.6531 106a 0.0691 2.38
92a -6.6531 107a 0.3048 1.68
92a -6.6531 111a 0.7667 1.1

194 singlet∆E (eV): 6.47Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 106a 0.0691 1.51
91a -6.9197 106a 0.0691 4.73
91a -6.9197 107a 0.3048 3.69
92a -6.6531 105a -0.0065 1.25
93a -6.4837 108a 0.5276 4.5
93a -6.4837 109a 0.5701 1.31
93a -6.4837 116a 1.1625 2.21
94a -6.3002 111a 0.7667 1.1
94a -6.3002 114a 1.0910 1.91
95a -6.1886 116a 1.1625 1.37

195 singlet∆E (eV): 6.48Osc. strength : 7.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 105a -0.0065 1.61
91a -6.9197 106a 0.0691 1.78
93a -6.4837 116a 1.1625 1.16
94a -6.3002 110a 0.7182 1.28
96a -6.1426 111a 0.7667 1.22
97a -5.9772 115a 1.1377 2.44
97a -5.9772 117a 1.2063 1.88
98a -5.9041 114a 1.0910 1.76
98a -5.9041 115a 1.1377 6.19
98a -5.9041 119a 1.3482 16.89

196 singlet∆E (eV): 6.49Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 110a 0.7182 1.84
94a -6.3002 111a 0.7667 1.1
96a -6.1426 111a 0.7667 6.19
96a -6.1426 113a 1.0002 1.95
96a -6.1426 115a 1.1377 2.58
97a -5.9772 113a 1.0002 1.21
98a -5.9041 115a 1.1377 3.76
99a -5.6813 120a 1.5065 1.42
100a -5.4676 121a 1.5686 5.6
100a -5.4676 122a 1.6201 18.45

197 singlet∆E (eV): 6.49Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.9197 106a 0.0691 1.49
91a -6.9197 107a 0.3048 9.63
92a -6.6531 107a 0.3048 2.55
92a -6.6531 108a 0.5276 1.08
93a -6.4837 110a 0.7182 1.84
94a -6.3002 108a 0.5276 2.43
94a -6.3002 111a 0.7667 1.86
96a -6.1426 113a 1.0002 1
101a -4.7417 128a 2.2799 1.58
102a -4.7246 127a 2.1517 2.86

198 singlet∆E (eV): 6.50Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4837 110a 0.7182 7.34
94a -6.3002 111a 0.7667 4.89
95a -6.1886 111a 0.7667 1.12
95a -6.1886 112a 0.9701 16.06
95a -6.1886 114a 1.0910 2.94
96a -6.1426 111a 0.7667 6.75
96a -6.1426 112a 0.9701 2.38
96a -6.1426 113a 1.0002 1.18
96a -6.1426 114a 1.0910 2.48
96a -6.1426 115a 1.1377 8.64

199 singlet∆E (eV): 6.50Osc. strength : 5.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3451 105a -0.0065 2.18
91a -6.9197 105a -0.0065 5.01
91a -6.9197 107a 0.3048 2.72
92a -6.6531 106a 0.0691 1.68
93a -6.4837 109a 0.5701 2.71
95a -6.1886 112a 0.9701 1.4
96a -6.1426 113a 1.0002 1.92
98a -5.9041 119a 1.3482 1.95
99a -5.6813 120a 1.5065 1.26
99a -5.6813 121a 1.5686 3.25

200 singlet∆E (eV): 6.51Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6531 108a 0.5276 2.83
93a -6.4837 108a 0.5276 4.54
93a -6.4837 111a 0.7667 4.94
94a -6.3002 112a 0.9701 3.59
94a -6.3002 114a 1.0910 2.15
94a -6.3002 115a 1.1377 1.92
94a -6.3002 116a 1.1625 1.85
95a -6.1886 111a 0.7667 3.07
95a -6.1886 112a 0.9701 15.67
95a -6.1886 114a 1.0910 1.09

Final results

Total Energy -2311.73484871 Eh
Final Single Point Energy -2311.66280478
CPCM Dielectric -0.89752649 Eh
Nuclear Repulsion 2763.94551671 Eh

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