GENERAL INFO

Title: /Principal_dataset/3c 3c-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328855
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H13FN6O2S2
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 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.664857
S2 C20 1.664625
F3 C11 1.348923
N4 C23 1.326454
N4 H29 1.007714
N4 H30 1.022786
N5 C17 1.331591
N5 H31 1.017395
N5 H32 1.008554
O6 C26 1.243702
O7 C16 1.242882
C8 C12 1.521618
C8 C15 1.511299
C8 H35 1.094605
C8 C25 1.506609
C9 C10 1.389155
C9 H36 1.083363
C9 C11 1.376845
C10 C12 1.388775
C10 H37 1.083391
C11 C13 1.380471
C12 C14 1.393297
C13 C14 1.384238
C13 H38 1.083410
C14 H39 1.084459
C15 C16 1.411020
C15 C17 1.386133
C16 N18 1.392639
C17 N19 1.369794
N18 H34 1.011739
N18 C20 1.344065
N19 C20 1.351887
N19 H28 1.011837
N21 C23 1.371913
N21 C22 1.351513
N21 H27 1.012386
C22 N24 1.345539
C23 C25 1.385149
N24 C26 1.391565
N24 H33 1.011823
C25 C26 1.412360

Solvation input

CPCM Dielectric -0.07299290Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
F 1.7300
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1953.38286410 Eh
Nuclear Repulsion 2659.46645509 Eh
Electronic Energy -4612.84931919 Eh
One Electron Energy -7966.31397369 Eh
Two Electron Energy 3353.46465450 Eh
Potential Energy -3899.53717446 Eh
Kinetic Energy 1946.15431035 Eh
Virial Ratio 2.00371428

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.81598 0.40033 -0.41565
y -3.04914 2.23413 -0.81501
z 0.81450 -0.91731 -0.10281
μ [Debye] 2.34009

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 -71.786515 0.00 0 0.0000
1 singlet -71.635079 4.12 33236 300.879 8.08E-04 8.91E-02 -5.44E-03 5.53E-03 8.94E-02
2 singlet -71.634939 4.12 33267 300.601 2.10E-04 3.26E-02 -3.11E-02 -6.89E-03 4.56E-02
3 singlet -71.629728 4.27 34411 290.610 4.69E-01 2.06 -4.48E-01 -1.91E-01 2.12
4 singlet -71.619881 4.53 36572 273.437 2.46E-02 1.76E-01 3.35E-01 2.78E-01 4.70E-01
5 singlet -71.616701 4.62 37270 268.317 5.85E-02 1.66E-01 4.09E-01 5.67E-01 7.19E-01
6 singlet -71.611146 4.77 38489 259.818 9.77E-02 -1.63E-01 6.93E-01 -5.72E-01 9.14E-01
7 singlet -71.608874 4.83 38988 256.495 2.37E-01 -4.34E-01 -9.58E-01 -9.48E-01 1.41
8 singlet -71.605856 4.92 39650 252.210 1.07E-01 8.55E-01 1.82E-01 -3.50E-01 9.42E-01
9 singlet -71.604424 4.95 39964 250.226 9.24E-02 6.51E-01 -5.80E-01 8.35E-03 8.72E-01
10 singlet -71.602640 5.00 40356 247.798 1.08E-01 -9.30E-01 1.17E-01 6.76E-02 9.40E-01
11 singlet -71.600531 5.06 40819 244.989 2.77E-02 4.19E-01 -2.18E-01 4.76E-03 4.72E-01
12 singlet -71.599455 5.09 41055 243.580 5.90E-04 -1.99E-02 6.21E-02 2.18E-02 6.88E-02
13 singlet -71.597794 5.14 41419 241.435 1.36E-02 -8.64E-02 -1.07E-01 -2.99E-01 3.29E-01
14 singlet -71.597625 5.14 41456 241.219 1.03E-02 -2.79E-01 2.97E-02 -5.25E-02 2.86E-01
15 singlet -71.597070 5.15 41578 240.513 2.13E-03 -1.22E-01 3.76E-02 1.98E-02 1.29E-01
16 singlet -71.594394 5.23 42166 237.163 6.15E-04 -2.60E-03 9.31E-03 -6.86E-02 6.92E-02
17 singlet -71.592860 5.27 42502 235.285 1.36E-02 3.01E-01 -7.88E-02 9.27E-02 3.25E-01
18 singlet -71.592610 5.28 42557 234.981 5.58E-03 1.51E-01 -1.26E-01 -6.36E-02 2.07E-01
19 singlet -71.591835 5.30 42727 234.045 2.90E-02 4.42E-01 -1.62E-01 -3.64E-02 4.73E-01
20 singlet -71.590469 5.33 43027 232.414 3.29E-02 -4.86E-01 1.25E-02 1.24E-01 5.02E-01
21 singlet -71.588879 5.38 43376 230.545 2.90E-01 1.37 -5.37E-01 -1.55E-01 1.48
22 singlet -71.587949 5.40 43580 229.465 1.37E-02 -3.07E-01 -5.36E-03 -9.66E-02 3.22E-01
23 singlet -71.587708 5.41 43633 229.186 2.97E-02 5.28E-02 -3.55E-01 -3.09E-01 4.73E-01
24 singlet -71.584940 5.49 44241 226.039 5.82E-03 -1.44E-01 -6.83E-02 -1.33E-01 2.08E-01
25 singlet -71.583876 5.51 44474 224.852 9.78E-02 3.09E-01 4.47E-01 6.54E-01 8.50E-01
26 singlet -71.582655 5.55 44742 223.506 1.30E-03 1.53E-02 7.76E-02 5.76E-02 9.79E-02
27 singlet -71.581711 5.57 44949 222.476 5.99E-03 -1.01E-01 1.27E-02 1.82E-01 2.09E-01
28 singlet -71.579329 5.64 45472 219.919 1.07E-02 9.39E-02 2.59E-01 -4.00E-02 2.79E-01
29 singlet -71.578994 5.65 45545 219.564 8.14E-02 -5.48E-02 -5.51E-01 5.31E-01 7.67E-01
30 singlet -71.578338 5.66 45689 218.872 3.01E-02 -4.05E-02 3.61E-01 -2.90E-01 4.66E-01
31 singlet -71.577777 5.68 45813 218.283 1.17E-02 -2.69E-01 9.26E-02 -5.93E-02 2.90E-01
32 singlet -71.576850 5.71 46016 217.318 2.06E-02 -4.50E-02 3.75E-01 7.02E-02 3.84E-01
33 singlet -71.574946 5.76 46434 215.362 2.65E-02 -8.52E-02 3.07E-01 2.93E-01 4.33E-01
34 singlet -71.574354 5.77 46564 214.761 1.13E-02 -2.80E-01 8.05E-03 -3.63E-02 2.83E-01
35 singlet -71.574064 5.78 46627 214.468 9.56E-03 -2.07E-01 -1.23E-02 -1.56E-01 2.59E-01
36 singlet -71.573248 5.80 46806 213.648 9.78E-03 -1.57E-01 -7.77E-02 1.94E-01 2.62E-01
37 singlet -71.572847 5.81 46895 213.247 4.13E-03 1.45E-01 -6.18E-02 6.31E-02 1.70E-01
38 singlet -71.572575 5.82 46954 212.976 2.85E-03 8.29E-02 -1.08E-01 -3.57E-02 1.41E-01
39 singlet -71.572143 5.83 47049 212.546 3.17E-02 -4.63E-01 7.79E-02 3.25E-02 4.71E-01
40 singlet -71.571723 5.84 47141 212.131 3.88E-03 1.64E-01 8.98E-03 1.14E-02 1.64E-01
41 singlet -71.569039 5.92 47730 209.512 1.77E-03 4.93E-02 1.61E-02 -9.76E-02 1.10E-01
42 singlet -71.568069 5.94 47943 208.582 1.17E-01 2.52E-01 7.02E-01 -4.98E-01 8.97E-01
43 singlet -71.567654 5.96 48034 208.187 2.09E-02 9.50E-03 -2.21E-01 3.07E-01 3.78E-01
44 singlet -71.567150 5.97 48145 207.708 6.61E-02 1.62E-01 5.85E-01 -2.87E-01 6.72E-01
45 singlet -71.566808 5.98 48220 207.385 3.71E-02 6.00E-02 -3.81E-01 3.23E-01 5.03E-01
46 singlet -71.564768 6.03 48668 205.477 4.49E-03 8.75E-02 -1.34E-01 -6.72E-02 1.74E-01
47 singlet -71.564345 6.05 48761 205.086 5.68E-03 -5.34E-02 -1.58E-01 1.02E-01 1.95E-01
48 singlet -71.563314 6.07 48987 204.139 6.32E-03 -4.74E-02 5.71E-02 1.92E-01 2.06E-01
49 singlet -71.562680 6.09 49126 203.560 1.28E-02 -1.66E-01 -7.34E-02 2.30E-01 2.93E-01
50 singlet -71.562413 6.10 49185 203.318 9.32E-03 -3.60E-02 1.76E-01 -1.73E-01 2.49E-01
51 singlet -71.562272 6.10 49215 203.190 3.32E-03 4.95E-03 -1.44E-01 3.55E-02 1.49E-01
52 singlet -71.561928 6.11 49291 202.879 3.61E-03 -4.66E-02 -1.48E-01 -9.30E-04 1.55E-01
53 singlet -71.561046 6.14 49485 202.085 1.80E-02 2.48E-02 -7.37E-02 -3.38E-01 3.46E-01
54 singlet -71.559960 6.16 49723 201.116 4.19E-03 -9.38E-02 -1.37E-01 1.07E-02 1.66E-01
55 singlet -71.559097 6.19 49912 200.354 1.99E-02 -1.55E-01 -2.00E-01 -2.59E-01 3.62E-01
56 singlet -71.558625 6.20 50016 199.938 3.97E-03 7.96E-02 -1.18E-01 -7.64E-02 1.61E-01
57 singlet -71.558411 6.21 50063 199.751 3.94E-03 -2.87E-02 1.45E-01 -6.28E-02 1.60E-01
58 singlet -71.557941 6.22 50166 199.340 1.67E-02 1.99E-01 1.54E-01 2.15E-01 3.31E-01
59 singlet -71.556914 6.25 50391 198.448 4.42E-03 -3.85E-03 4.42E-03 -1.69E-01 1.70E-01
60 singlet -71.556708 6.25 50437 198.270 2.24E-02 -3.30E-02 -3.15E-01 2.14E-01 3.82E-01
61 singlet -71.556293 6.26 50528 197.913 1.40E-02 2.52E-01 -1.40E-01 -9.00E-02 3.02E-01
62 singlet -71.555757 6.28 50645 197.453 1.43E-02 7.68E-02 -2.93E-01 -3.78E-02 3.05E-01
63 singlet -71.555488 6.29 50704 197.223 1.66E-02 2.41E-01 2.06E-01 8.37E-02 3.28E-01
64 singlet -71.555069 6.30 50796 196.867 1.22E-03 6.48E-02 -4.43E-02 -4.18E-02 8.90E-02
65 singlet -71.554458 6.31 50930 196.348 6.68E-03 -1.39E-01 9.25E-02 1.22E-01 2.07E-01
66 singlet -71.554263 6.32 50973 196.183 2.33E-03 -5.82E-02 1.05E-01 2.38E-02 1.22E-01
67 singlet -71.554006 6.33 51030 195.966 2.94E-03 9.16E-03 8.73E-02 1.06E-01 1.37E-01
68 singlet -71.553601 6.34 51119 195.626 2.92E-02 5.45E-02 2.91E-01 3.15E-01 4.33E-01
69 singlet -71.552076 6.38 51453 194.354 1.40E-03 6.41E-02 -1.61E-02 -6.80E-02 9.49E-02
70 singlet -71.551854 6.39 51502 194.169 7.72E-03 -1.67E-01 -1.38E-01 4.72E-02 2.22E-01
71 singlet -71.551651 6.39 51546 194.002 6.85E-03 -1.66E-01 -4.68E-02 1.17E-01 2.09E-01
72 singlet -71.551583 6.39 51561 193.946 7.02E-03 -3.55E-03 -9.36E-02 -1.89E-01 2.11E-01
73 singlet -71.550297 6.43 51844 192.889 1.98E-03 -9.73E-02 1.36E-02 -5.40E-02 1.12E-01
74 singlet -71.549774 6.44 51958 192.463 5.23E-03 1.62E-01 -7.66E-02 3.24E-02 1.82E-01
75 singlet -71.549547 6.45 52008 192.279 5.04E-03 5.49E-02 3.30E-02 1.66E-01 1.78E-01
76 singlet -71.549278 6.46 52067 192.061 5.07E-03 -1.17E-01 9.59E-02 -9.58E-02 1.79E-01
77 singlet -71.549061 6.46 52115 191.885 5.27E-03 1.41E-02 -1.38E-01 -1.18E-01 1.82E-01
78 singlet -71.547766 6.50 52399 190.845 4.54E-03 -3.90E-02 -9.62E-03 -1.64E-01 1.69E-01
79 singlet -71.546292 6.54 52723 189.673 8.71E-04 -6.78E-02 1.59E-02 -2.43E-02 7.37E-02
80 singlet -71.545888 6.55 52811 189.356 4.99E-04 2.57E-02 -3.47E-02 -3.52E-02 5.57E-02
81 singlet -71.545369 6.56 52925 188.948 1.51E-03 7.90E-02 -3.56E-02 -4.33E-02 9.69E-02
82 singlet -71.544586 6.58 53097 188.336 8.80E-03 -4.22E-02 2.28E-01 -2.75E-02 2.33E-01
83 singlet -71.543353 6.62 53368 187.381 3.06E-03 7.90E-02 7.96E-02 7.95E-02 1.37E-01
84 singlet -71.542412 6.64 53574 186.659 6.29E-02 -3.77E-01 -4.41E-01 2.20E-01 6.22E-01
85 singlet -71.541947 6.65 53676 186.304 2.14E-02 -9.49E-02 1.26E-02 -3.49E-01 3.62E-01
86 singlet -71.541733 6.66 53723 186.141 6.91E-04 -3.59E-02 4.97E-02 -2.17E-02 6.51E-02
87 singlet -71.541203 6.68 53840 185.739 6.05E-02 2.29E-01 -5.16E-01 2.26E-01 6.08E-01
88 singlet -71.539810 6.71 54145 184.690 4.84E-02 -1.93E-01 5.07E-01 -9.19E-03 5.42E-01
89 singlet -71.539420 6.72 54231 184.398 2.67E-02 -3.88E-03 3.26E-01 -2.36E-01 4.02E-01
90 singlet -71.539049 6.73 54312 184.122 2.70E-02 1.19E-01 -3.32E-01 1.97E-01 4.04E-01
91 singlet -71.538562 6.75 54419 183.761 8.54E-02 1.72E-02 6.32E-01 -3.40E-01 7.19E-01
92 singlet -71.537996 6.76 54544 183.342 5.46E-01 -3.54E-01 1.40 -1.09 1.81
93 singlet -71.537236 6.78 54710 182.783 1.61E-01 5.34E-01 7.53E-01 -3.41E-01 9.85E-01
94 singlet -71.536889 6.79 54786 182.529 3.40E-02 -4.30E-01 1.38E-01 6.36E-03 4.52E-01
95 singlet -71.536544 6.80 54862 182.277 1.13E-02 1.81E-01 -6.89E-02 -1.75E-01 2.61E-01
96 singlet -71.535963 6.82 54990 181.854 2.01E-02 -1.79E-01 -2.80E-01 9.82E-02 3.47E-01
97 singlet -71.535719 6.82 55043 181.677 1.12E-01 -7.99E-01 1.13E-01 1.48E-01 8.21E-01
98 singlet -71.535245 6.84 55147 181.335 3.88E-02 3.63E-01 1.04E-01 -2.98E-01 4.81E-01
99 singlet -71.535023 6.84 55196 181.175 4.48E-02 -4.55E-01 -1.02E-01 2.22E-01 5.17E-01
100 singlet -71.534936 6.85 55215 181.112 8.13E-02 4.80E-01 -4.97E-01 7.61E-02 6.96E-01
101 singlet -71.534468 6.86 55318 180.775 4.83E-02 4.96E-01 -1.65E-01 1.16E-01 5.36E-01
102 singlet -71.534331 6.86 55348 180.677 1.75E-02 -3.92E-02 -2.68E-01 1.75E-01 3.23E-01
103 singlet -71.534073 6.87 55404 180.493 4.14E-03 1.20E-01 9.79E-03 1.00E-01 1.56E-01
104 singlet -71.533855 6.88 55452 180.337 1.41E-02 -1.63E-01 2.26E-01 -7.59E-02 2.89E-01
105 singlet -71.533616 6.88 55505 180.167 4.91E-02 2.99E-02 -3.34E-01 4.23E-01 5.39E-01
106 singlet -71.533281 6.89 55578 179.928 9.06E-03 -5.33E-02 -1.68E-01 -1.49E-01 2.31E-01
107 singlet -71.532831 6.90 55677 179.609 5.17E-02 5.52E-01 -1.37E-02 -1.97E-02 5.53E-01
108 singlet -71.532119 6.92 55833 179.107 1.32E-01 4.51E-01 3.27E-01 -6.84E-01 8.83E-01
109 singlet -71.531705 6.93 55924 178.816 2.85E-02 9.56E-02 -3.91E-01 -7.23E-02 4.09E-01
110 singlet -71.531659 6.93 55934 178.783 5.16E-02 -4.69E-01 -2.77E-01 -7.76E-02 5.51E-01
111 singlet -71.531372 6.94 55997 178.582 2.57E-01 -5.33E-01 -8.61E-01 7.00E-01 1.23
112 singlet -71.530883 6.96 56105 178.241 2.33E-03 -3.93E-03 3.25E-02 -1.12E-01 1.17E-01
113 singlet -71.530697 6.96 56145 178.111 5.71E-03 -1.36E-01 -6.21E-02 -1.05E-01 1.83E-01
114 singlet -71.529920 6.98 56316 177.572 3.10E-02 -4.01E-01 1.41E-01 1.48E-02 4.26E-01
115 singlet -71.529600 6.99 56386 177.350 1.77E-01 -2.95E-01 -9.21E-01 -3.14E-01 1.01
116 singlet -71.529071 7.01 56502 176.986 4.36E-02 -4.32E-02 4.63E-01 -1.94E-01 5.04E-01
117 singlet -71.528742 7.01 56574 176.760 5.30E-04 -3.13E-02 4.35E-02 -1.43E-02 5.55E-02
118 singlet -71.528724 7.01 56578 176.748 2.83E-01 -3.43E-01 -1.02 -6.91E-01 1.28
119 singlet -71.528537 7.02 56620 176.619 5.12E-02 1.62E-01 3.83E-01 3.52E-01 5.45E-01
120 singlet -71.527835 7.04 56773 176.140 1.27E-02 -6.33E-02 2.54E-01 6.86E-02 2.71E-01
121 singlet -71.527410 7.05 56867 175.852 4.02E-03 -1.91E-02 -9.98E-02 1.13E-01 1.52E-01
122 singlet -71.527026 7.06 56951 175.591 9.03E-03 6.45E-02 6.80E-02 -2.08E-01 2.28E-01
123 singlet -71.526629 7.07 57038 175.323 7.81E-02 -1.36E-01 -5.86E-01 -2.98E-01 6.71E-01
124 singlet -71.526366 7.08 57096 175.146 8.78E-02 -3.53E-01 -4.62E-01 -4.09E-01 7.11E-01
125 singlet -71.525662 7.10 57250 174.673 1.36E-01 -3.27E-01 5.50E-01 6.10E-01 8.84E-01
126 singlet -71.525470 7.10 57293 174.545 3.75E-03 9.74E-02 6.14E-02 9.11E-02 1.46E-01
127 singlet -71.525391 7.11 57310 174.492 5.14E-02 2.55E-01 4.18E-01 2.35E-01 5.43E-01
128 singlet -71.524824 7.12 57434 174.113 3.71E-02 -2.36E-01 -3.91E-01 5.44E-02 4.61E-01
129 singlet -71.524350 7.13 57538 173.799 2.33E-02 9.02E-02 -3.52E-01 -2.84E-02 3.65E-01
130 singlet -71.523069 7.17 57819 172.954 7.34E-03 1.86E-01 4.30E-02 -7.27E-02 2.04E-01
131 singlet -71.522340 7.19 57979 172.477 4.80E-03 1.55E-01 -2.05E-02 5.29E-02 1.65E-01
132 singlet -71.521878 7.20 58081 172.175 4.65E-02 4.22E-01 -2.91E-01 7.34E-03 5.13E-01
133 singlet -71.521570 7.21 58148 171.975 2.02E-02 3.21E-01 -1.02E-01 2.43E-02 3.38E-01
134 singlet -71.521178 7.22 58235 171.721 3.14E-02 -2.70E-01 9.52E-02 3.08E-01 4.21E-01
135 singlet -71.520711 7.23 58337 171.419 6.27E-03 -1.71E-01 -7.14E-02 -2.75E-02 1.88E-01
136 singlet -71.520167 7.25 58457 171.069 5.61E-03 1.14E-01 -1.35E-01 1.79E-02 1.77E-01
137 singlet -71.519261 7.27 58655 170.489 4.36E-03 -2.56E-03 1.48E-01 4.93E-02 1.56E-01
138 singlet -71.518848 7.28 58746 170.227 5.00E-03 1.11E-01 1.94E-02 -1.23E-01 1.67E-01
139 singlet -71.518588 7.29 58803 170.061 1.12E-02 1.45E-01 -1.98E-01 4.91E-02 2.50E-01
140 singlet -71.518149 7.30 58899 169.783 3.62E-02 -2.67E-01 2.99E-01 -2.01E-01 4.49E-01
141 singlet -71.517968 7.31 58939 169.668 4.80E-03 -1.19E-01 7.85E-02 -7.97E-02 1.63E-01
142 singlet -71.517726 7.31 58992 169.516 2.30E-03 -6.18E-02 -3.45E-02 8.86E-02 1.13E-01
143 singlet -71.517409 7.32 59062 169.316 8.35E-03 3.55E-02 -1.59E-01 1.40E-01 2.15E-01
144 singlet -71.517306 7.33 59084 169.251 1.53E-03 6.40E-02 4.03E-02 -5.33E-02 9.26E-02
145 singlet -71.516798 7.34 59196 168.933 5.50E-03 1.46E-02 -6.04E-02 1.63E-01 1.74E-01
146 singlet -71.516381 7.35 59287 168.672 1.29E-02 -2.62E-01 -5.49E-02 6.77E-03 2.68E-01
147 singlet -71.516104 7.36 59348 168.499 1.43E-02 -9.68E-02 -2.62E-01 -3.54E-02 2.81E-01
148 singlet -71.515889 7.36 59395 168.365 1.65E-02 -2.56E-01 -5.13E-03 1.61E-01 3.02E-01
149 singlet -71.515590 7.37 59461 168.179 2.58E-03 -4.91E-03 4.79E-02 1.09E-01 1.19E-01
150 singlet -71.515538 7.37 59472 168.147 3.38E-02 4.31E-01 2.03E-02 -2.15E-02 4.32E-01
151 singlet -71.514789 7.39 59637 167.683 5.26E-03 3.64E-03 1.07E-01 -1.32E-01 1.70E-01
152 singlet -71.514719 7.40 59652 167.640 3.97E-03 4.52E-02 6.57E-02 -1.24E-01 1.48E-01
153 singlet -71.514288 7.41 59747 167.375 1.93E-02 3.21E-01 -3.84E-02 4.54E-02 3.26E-01
154 singlet -71.513993 7.42 59811 167.194 3.87E-02 4.32E-01 -3.76E-02 -1.58E-01 4.62E-01
155 singlet -71.513511 7.43 59917 166.898 1.26E-02 -1.67E-01 1.97E-01 5.06E-02 2.63E-01
156 singlet -71.513314 7.43 59961 166.778 2.71E-02 5.86E-02 -3.80E-01 -2.85E-02 3.86E-01
157 singlet -71.512957 7.44 60039 166.560 7.99E-03 1.26E-02 -1.32E-01 1.61E-01 2.09E-01
158 singlet -71.512799 7.45 60073 166.465 5.20E-02 -3.98E-01 -3.35E-01 -1.20E-01 5.34E-01
159 singlet -71.512626 7.45 60111 166.359 6.87E-02 -2.95E-01 -5.04E-01 1.85E-01 6.13E-01
160 singlet -71.512441 7.46 60152 166.247 1.06E-03 2.63E-02 7.15E-02 2.23E-03 7.62E-02
161 singlet -71.512242 7.46 60196 166.126 8.98E-04 4.46E-02 -4.90E-02 -2.26E-02 7.00E-02
162 singlet -71.512130 7.47 60220 166.059 3.10E-02 -7.72E-02 -3.92E-01 -1.00E-01 4.12E-01
163 singlet -71.511927 7.47 60265 165.936 4.23E-02 1.21E-01 4.58E-01 -8.33E-02 4.81E-01
164 singlet -71.511548 7.48 60348 165.707 4.26E-02 -3.87E-02 4.71E-01 9.76E-02 4.82E-01
165 singlet -71.510985 7.50 60472 165.368 6.39E-03 -1.49E-01 -5.38E-02 9.72E-02 1.86E-01
166 singlet -71.510936 7.50 60482 165.339 3.08E-02 1.14E-01 -2.83E-01 -2.72E-01 4.09E-01
167 singlet -71.510757 7.50 60522 165.232 2.36E-02 -3.33E-01 1.01E-01 8.47E-02 3.58E-01
168 singlet -71.510379 7.51 60605 165.005 1.00E-02 3.12E-03 2.34E-01 -5.59E-03 2.34E-01
169 singlet -71.510122 7.52 60661 164.852 2.27E-02 1.65E-01 3.09E-01 -2.32E-03 3.51E-01
170 singlet -71.510037 7.52 60680 164.801 5.45E-03 1.99E-02 -6.53E-03 -1.70E-01 1.72E-01
171 singlet -71.509702 7.53 60753 164.602 1.90E-03 -8.92E-02 -6.25E-03 -4.83E-02 1.01E-01
172 singlet -71.509035 7.55 60900 164.206 6.12E-02 1.16E-01 -4.48E-01 -3.41E-01 5.75E-01
173 singlet -71.508788 7.56 60954 164.060 1.66E-02 -1.89E-02 -2.37E-01 -1.81E-01 3.00E-01
174 singlet -71.508273 7.57 61067 163.757 3.33E-02 3.10E-01 2.03E-01 2.03E-01 4.23E-01
175 singlet -71.508035 7.58 61119 163.617 9.22E-03 1.76E-01 -8.19E-02 1.09E-01 2.22E-01
176 singlet -71.507544 7.59 61227 163.329 6.15E-02 -5.66E-01 9.13E-02 3.95E-02 5.75E-01
177 singlet -71.507175 7.60 61308 163.113 2.11E-02 -7.35E-02 3.18E-01 -7.92E-02 3.36E-01
178 singlet -71.506844 7.61 61380 162.920 1.69E-03 -2.80E-02 8.09E-02 -4.18E-02 9.53E-02
179 singlet -71.506690 7.61 61414 162.830 8.16E-03 1.52E-02 2.06E-01 -2.92E-02 2.09E-01
180 singlet -71.505969 7.63 61573 162.412 9.82E-03 -2.24E-01 2.83E-02 -3.42E-02 2.29E-01
181 singlet -71.505718 7.64 61628 162.267 2.97E-03 -4.37E-02 5.99E-02 -1.01E-01 1.26E-01
182 singlet -71.504967 7.66 61792 161.834 3.31E-02 4.12E-01 -2.53E-02 -7.39E-02 4.20E-01
183 singlet -71.504426 7.68 61911 161.523 7.87E-03 -5.65E-02 1.96E-01 -8.51E-03 2.04E-01
184 singlet -71.504175 7.68 61966 161.380 9.98E-03 1.37E-01 1.70E-01 7.04E-02 2.30E-01
185 singlet -71.503963 7.69 62013 161.259 2.97E-02 -3.41E-01 2.01E-01 1.61E-02 3.97E-01
186 singlet -71.503590 7.70 62095 161.046 3.02E-03 -9.32E-02 8.30E-02 -2.13E-02 1.26E-01
187 singlet -71.503147 7.71 62192 160.794 1.30E-02 2.29E-01 1.19E-01 -4.50E-02 2.62E-01
188 singlet -71.502815 7.72 62265 160.606 1.52E-02 -6.38E-03 -2.71E-01 -8.05E-02 2.83E-01
189 singlet -71.502287 7.73 62381 160.308 5.29E-03 -5.14E-02 3.29E-04 -1.59E-01 1.67E-01
190 singlet -71.501639 7.75 62523 159.943 3.88E-03 4.87E-02 -1.25E-01 4.80E-02 1.43E-01
191 singlet -71.501337 7.76 62589 159.774 1.88E-02 -2.65E-01 -1.10E-01 1.28E-01 3.14E-01
192 singlet -71.500510 7.78 62771 159.312 3.54E-03 -1.22E-01 5.19E-02 3.10E-02 1.36E-01
193 singlet -71.500135 7.79 62853 159.103 1.05E-02 1.24E-01 -1.94E-01 4.17E-02 2.34E-01
194 singlet -71.499853 7.80 62915 158.947 4.47E-04 -2.99E-03 -3.81E-02 2.95E-02 4.83E-02
195 singlet -71.499703 7.80 62948 158.864 1.98E-03 -2.06E-03 9.43E-02 -3.85E-02 1.01E-01
196 singlet -71.499121 7.82 63076 158.542 2.16E-03 -1.03E-01 6.38E-03 2.26E-02 1.06E-01
197 singlet -71.498135 7.85 63292 158.000 1.24E-02 2.16E-01 -6.72E-02 -1.14E-01 2.54E-01
198 singlet -71.497863 7.85 63352 157.851 4.93E-03 1.05E-01 -6.42E-02 1.01E-01 1.60E-01
199 singlet -71.497667 7.86 63395 157.744 1.63E-02 1.89E-01 -7.83E-02 -2.07E-01 2.91E-01
200 singlet -71.497435 7.87 63445 157.617 3.03E-03 -3.71E-02 1.03E-01 6.06E-02 1.25E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 8.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7137 101a -1.1098 1.16
97a -6.7137 102a -0.8966 34.78
97a -6.7137 103a -0.7110 1.83
98a -6.6992 101a -1.1098 53.18
98a -6.6992 102a -0.8966 3.85
99a -6.5553 101a -1.1098 2.73

2 singlet∆E (eV): 4.12Osc. strength : 2.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7137 101a -1.1098 55.28
97a -6.7137 102a -0.8966 2.05
98a -6.6992 101a -1.1098 1.34
98a -6.6992 102a -0.8966 33.44
98a -6.6992 103a -0.7110 1.87
99a -6.5553 102a -0.8966 1.9

3 singlet∆E (eV): 4.27Osc. strength : 4.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.1279 101a -1.1098 96.15

4 singlet∆E (eV): 4.53Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5553 101a -1.1098 1.1
100a -6.1279 102a -0.8966 36.76
100a -6.1279 103a -0.7110 56.67

5 singlet∆E (eV): 4.62Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.1279 102a -0.8966 57.9
100a -6.1279 103a -0.7110 36.99

6 singlet∆E (eV): 4.77Osc. strength : 9.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.46
94a -7.3943 103a -0.7110 2.2
100a -6.1279 104a -0.5525 88.57

7 singlet∆E (eV): 4.83Osc. strength : 2.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9329 101a -1.1098 1.13
98a -6.6992 101a -1.1098 2.41
99a -6.5553 101a -1.1098 88.7
100a -6.1279 102a -0.8966 1.45

8 singlet∆E (eV): 4.92Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1720 104a -0.5525 2.14
99a -6.5553 102a -0.8966 40.61
99a -6.5553 103a -0.7110 48.53
100a -6.1279 105a -0.3654 1.62

9 singlet∆E (eV): 4.95Osc. strength : 9.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5553 102a -0.8966 13.26
99a -6.5553 103a -0.7110 2.31
100a -6.1279 104a -0.5525 2.31
100a -6.1279 105a -0.3654 76.93

10 singlet∆E (eV): 5.00Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7137 103a -0.7110 4.18
97a -6.7137 104a -0.5525 1.68
98a -6.6992 102a -0.8966 2.17
98a -6.6992 103a -0.7110 4.26
99a -6.5553 102a -0.8966 32.52
99a -6.5553 103a -0.7110 31.42
99a -6.5553 104a -0.5525 3.62
100a -6.1279 105a -0.3654 12.24

11 singlet∆E (eV): 5.06Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7137 102a -0.8966 2.16
97a -6.7137 103a -0.7110 35.87
97a -6.7137 104a -0.5525 1.23
98a -6.6992 103a -0.7110 15.41
98a -6.6992 104a -0.5525 6.37
98a -6.6992 105a -0.3654 1.83
99a -6.5553 102a -0.8966 4.43
99a -6.5553 103a -0.7110 7.6
99a -6.5553 104a -0.5525 14.49
99a -6.5553 105a -0.3654 1.07

12 singlet∆E (eV): 5.09Osc. strength : 5.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1720 103a -0.7110 2.57
97a -6.7137 104a -0.5525 12.83
97a -6.7137 105a -0.3654 2.48
98a -6.6992 102a -0.8966 3.23
98a -6.6992 103a -0.7110 31.66
98a -6.6992 104a -0.5525 1.53
99a -6.5553 104a -0.5525 37.97
99a -6.5553 105a -0.3654 1.91

13 singlet∆E (eV): 5.14Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9329 101a -1.1098 80.82
97a -6.7137 101a -1.1098 3.71
97a -6.7137 102a -0.8966 2.43
98a -6.6992 101a -1.1098 4.52

14 singlet∆E (eV): 5.14Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1720 103a -0.7110 1.8
96a -6.9329 101a -1.1098 2.62
97a -6.7137 102a -0.8966 1.72
97a -6.7137 103a -0.7110 17.86
97a -6.7137 104a -0.5525 4.69
98a -6.6992 102a -0.8966 1.68
98a -6.6992 103a -0.7110 8.43
98a -6.6992 104a -0.5525 20.43
98a -6.6992 105a -0.3654 2.51
99a -6.5553 104a -0.5525 23.48

15 singlet∆E (eV): 5.15Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7137 103a -0.7110 1.36
98a -6.6992 104a -0.5525 1.75
99a -6.5553 104a -0.5525 2.44
99a -6.5553 105a -0.3654 1
99a -6.5553 108a 0.1129 1.99
100a -6.1279 106a -0.1633 84.95

16 singlet∆E (eV): 5.23Osc. strength : 6.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5553 105a -0.3654 3.32
99a -6.5553 108a 0.1129 1.98
100a -6.1279 107a -0.0798 85.96

17 singlet∆E (eV): 5.27Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7137 101a -1.1098 26.17
97a -6.7137 102a -0.8966 11.23
97a -6.7137 104a -0.5525 1.41
98a -6.6992 101a -1.1098 15.87
98a -6.6992 102a -0.8966 39.1
98a -6.6992 103a -0.7110 1.89

18 singlet∆E (eV): 5.28Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9329 101a -1.1098 5.81
96a -6.9329 102a -0.8966 11.63
96a -6.9329 103a -0.7110 7.88
96a -6.9329 104a -0.5525 1.11
97a -6.7137 101a -1.1098 5.7
97a -6.7137 102a -0.8966 33.65
97a -6.7137 103a -0.7110 1.62
98a -6.6992 101a -1.1098 15.68
98a -6.6992 102a -0.8966 8.34
99a -6.5553 105a -0.3654 1.95

19 singlet∆E (eV): 5.30Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 106a -0.1633 2.82
93a -7.5204 107a -0.0798 4.61
95a -7.1720 101a -1.1098 1.18
96a -6.9329 101a -1.1098 2.43
96a -6.9329 102a -0.8966 2.63
96a -6.9329 103a -0.7110 23.17
96a -6.9329 104a -0.5525 10.43
96a -6.9329 105a -0.3654 4.97
97a -6.7137 101a -1.1098 1.83
97a -6.7137 102a -0.8966 7.85

20 singlet∆E (eV): 5.33Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 106a -0.1633 1.47
93a -7.5204 107a -0.0798 2.46
95a -7.1720 101a -1.1098 2.16
96a -6.9329 102a -0.8966 24.59
96a -6.9329 103a -0.7110 26.02
96a -6.9329 104a -0.5525 3.39
96a -6.9329 105a -0.3654 6
97a -6.7137 101a -1.1098 2.47
97a -6.7137 102a -0.8966 1.69
97a -6.7137 104a -0.5525 1.24

21 singlet∆E (eV): 5.38Osc. strength : 2.90E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 102a -0.8966 7.18
95a -7.1720 101a -1.1098 79.21
95a -7.1720 102a -0.8966 1.22
96a -6.9329 102a -0.8966 1.79
99a -6.5553 105a -0.3654 1.65

22 singlet∆E (eV): 5.40Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 103a -0.7110 1.1
96a -6.9329 102a -0.8966 43.04
96a -6.9329 103a -0.7110 25
96a -6.9329 104a -0.5525 2.26
96a -6.9329 105a -0.3654 1.08
97a -6.7137 101a -1.1098 1.22
99a -6.5553 105a -0.3654 6.56
99a -6.5553 106a -0.1633 3.24
100a -6.1279 108a 0.1129 8.54

23 singlet∆E (eV): 5.41Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9329 102a -0.8966 7.63
96a -6.9329 103a -0.7110 3.92
99a -6.5553 106a -0.1633 16.62
99a -6.5553 107a -0.0798 6.56
100a -6.1279 108a 0.1129 57.23

24 singlet∆E (eV): 5.49Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 105a -0.3654 2
96a -6.9329 102a -0.8966 2.82
96a -6.9329 103a -0.7110 3.17
96a -6.9329 104a -0.5525 32.32
96a -6.9329 105a -0.3654 3.4
97a -6.7137 103a -0.7110 2.19
97a -6.7137 104a -0.5525 6.05
98a -6.6992 104a -0.5525 4.94
99a -6.5553 104a -0.5525 1.41
99a -6.5553 105a -0.3654 31.82

25 singlet∆E (eV): 5.51Osc. strength : 9.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 101a -1.1098 1.23
94a -7.3943 101a -1.1098 48.74
95a -7.1720 102a -0.8966 37.35
98a -6.6992 104a -0.5525 2.07

26 singlet∆E (eV): 5.55Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 107a -0.0798 1.53
95a -7.1720 102a -0.8966 2.21
95a -7.1720 103a -0.7110 1.85
96a -6.9329 104a -0.5525 5.77
96a -6.9329 105a -0.3654 28.82
97a -6.7137 103a -0.7110 15.3
97a -6.7137 105a -0.3654 1.56
98a -6.6992 103a -0.7110 1.09
98a -6.6992 104a -0.5525 17.78
98a -6.6992 105a -0.3654 4.22

27 singlet∆E (eV): 5.57Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9329 104a -0.5525 3.27
96a -6.9329 105a -0.3654 7.81
97a -6.7137 103a -0.7110 9.46
97a -6.7137 104a -0.5525 33.51
97a -6.7137 105a -0.3654 2.95
98a -6.6992 103a -0.7110 25.59
98a -6.6992 104a -0.5525 11.08

28 singlet∆E (eV): 5.64Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9329 103a -0.7110 1.13
96a -6.9329 104a -0.5525 6.12
96a -6.9329 105a -0.3654 1.78
97a -6.7137 104a -0.5525 7.97
97a -6.7137 106a -0.1633 2.51
97a -6.7137 107a -0.0798 1.14
97a -6.7137 108a 0.1129 22.22
98a -6.6992 103a -0.7110 1.07
98a -6.6992 104a -0.5525 4.51
98a -6.6992 106a -0.1633 24.22

29 singlet∆E (eV): 5.65Osc. strength : 8.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9329 104a -0.5525 3.54
97a -6.7137 103a -0.7110 1.13
97a -6.7137 104a -0.5525 2.04
97a -6.7137 106a -0.1633 24.9
97a -6.7137 107a -0.0798 10.21
97a -6.7137 108a 0.1129 4.31
97a -6.7137 109a 0.2961 1.51
97a -6.7137 111a 0.6468 1.04
98a -6.6992 104a -0.5525 4.71
98a -6.6992 106a -0.1633 7.73

30 singlet∆E (eV): 5.66Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1720 103a -0.7110 1.38
96a -6.9329 103a -0.7110 1.4
96a -6.9329 104a -0.5525 15.14
96a -6.9329 105a -0.3654 3.12
97a -6.7137 103a -0.7110 3.44
97a -6.7137 104a -0.5525 19.11
97a -6.7137 106a -0.1633 10.14
97a -6.7137 107a -0.0798 4.9
97a -6.7137 108a 0.1129 3.93
98a -6.6992 103a -0.7110 2.5

31 singlet∆E (eV): 5.68Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 101a -1.1098 1.22
94a -7.3943 101a -1.1098 26.54
94a -7.3943 102a -0.8966 1.31
95a -7.1720 101a -1.1098 1.86
95a -7.1720 102a -0.8966 37.76
95a -7.1720 103a -0.7110 17.54
96a -6.9329 104a -0.5525 2.47
96a -6.9329 105a -0.3654 1.86
99a -6.5553 107a -0.0798 1.07

32 singlet∆E (eV): 5.71Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 101a -1.1098 1.09
94a -7.3943 106a -0.1633 1.42
94a -7.3943 107a -0.0798 1.31
96a -6.9329 105a -0.3654 3.03
96a -6.9329 107a -0.0798 1.92
98a -6.6992 106a -0.1633 3.48
99a -6.5553 106a -0.1633 45.15
99a -6.5553 107a -0.0798 28
100a -6.1279 108a 0.1129 4.57

33 singlet∆E (eV): 5.76Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 101a -1.1098 9.53
94a -7.3943 101a -1.1098 9.38
94a -7.3943 102a -0.8966 3.44
94a -7.3943 104a -0.5525 1.71
95a -7.1720 101a -1.1098 1.63
95a -7.1720 102a -0.8966 5.46
95a -7.1720 103a -0.7110 53.56
95a -7.1720 104a -0.5525 2.13
96a -6.9329 104a -0.5525 1.42
99a -6.5553 104a -0.5525 1.53

34 singlet∆E (eV): 5.77Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 101a -1.1098 64.46
94a -7.3943 101a -1.1098 2.36
94a -7.3943 102a -0.8966 4.62
95a -7.1720 102a -0.8966 8.16
95a -7.1720 103a -0.7110 5.93
99a -6.5553 106a -0.1633 2.19
100a -6.1279 108a 0.1129 1.17
100a -6.1279 109a 0.2961 2.99

35 singlet∆E (eV): 5.78Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 101a -1.1098 4.57
94a -7.3943 102a -0.8966 1.63
99a -6.5553 106a -0.1633 1.85
99a -6.5553 107a -0.0798 7.72
100a -6.1279 108a 0.1129 3.76
100a -6.1279 109a 0.2961 36.27
100a -6.1279 110a 0.4085 36.41

36 singlet∆E (eV): 5.80Osc. strength : 9.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 101a -1.1098 5.5
94a -7.3943 101a -1.1098 1.29
94a -7.3943 102a -0.8966 17.42
95a -7.1720 101a -1.1098 1.4
95a -7.1720 106a -0.1633 3.35
95a -7.1720 107a -0.0798 1.94
99a -6.5553 108a 0.1129 12.71
100a -6.1279 109a 0.2961 18.9
100a -6.1279 110a 0.4085 20.04
100a -6.1279 111a 0.6468 1.03

37 singlet∆E (eV): 5.81Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 102a -0.8966 4.97
95a -7.1720 103a -0.7110 1.34
98a -6.6992 106a -0.1633 1.22
98a -6.6992 107a -0.0798 1.72
99a -6.5553 106a -0.1633 12.97
99a -6.5553 107a -0.0798 34.76
100a -6.1279 108a 0.1129 17.07
100a -6.1279 109a 0.2961 7.84
100a -6.1279 110a 0.4085 9.29

38 singlet∆E (eV): 5.82Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 102a -0.8966 2.93
96a -6.9329 105a -0.3654 4.6
97a -6.7137 103a -0.7110 1.65
97a -6.7137 105a -0.3654 6.32
98a -6.6992 104a -0.5525 3.04
98a -6.6992 105a -0.3654 72.55
99a -6.5553 105a -0.3654 1.47
100a -6.1279 109a 0.2961 1.21

39 singlet∆E (eV): 5.83Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 101a -1.1098 6.18
94a -7.3943 101a -1.1098 1.33
94a -7.3943 102a -0.8966 41.48
95a -7.1720 101a -1.1098 3.06
95a -7.1720 104a -0.5525 1.76
97a -6.7137 105a -0.3654 4.2
98a -6.6992 105a -0.3654 7.4
99a -6.5553 107a -0.0798 3.55
99a -6.5553 108a 0.1129 5.05
100a -6.1279 108a 0.1129 1.1

40 singlet∆E (eV): 5.84Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 102a -0.8966 3.63
96a -6.9329 105a -0.3654 2.4
97a -6.7137 104a -0.5525 4.14
97a -6.7137 105a -0.3654 76.78
98a -6.6992 105a -0.3654 5.65

41 singlet∆E (eV): 5.92Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1720 104a -0.5525 1.15
95a -7.1720 106a -0.1633 4.59
95a -7.1720 107a -0.0798 2.07
98a -6.6992 108a 0.1129 1.51
99a -6.5553 108a 0.1129 30.46
100a -6.1279 109a 0.2961 12.66
100a -6.1279 110a 0.4085 19.78
100a -6.1279 111a 0.6468 10.42
100a -6.1279 112a 0.7023 5.07
100a -6.1279 114a 0.7934 1.54

42 singlet∆E (eV): 5.94Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 4.42
91a -8.4005 102a -0.8966 3.98
92a -8.3184 101a -1.1098 7.01
92a -8.3184 103a -0.7110 8.16
92a -8.3184 104a -0.5525 7.91
92a -8.3184 105a -0.3654 1.38
93a -7.5204 102a -0.8966 12.24
94a -7.3943 103a -0.7110 42.68
95a -7.1720 104a -0.5525 1.11

43 singlet∆E (eV): 5.96Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.37
90a -8.4047 103a -0.7110 2.47
92a -8.3184 103a -0.7110 1.24
92a -8.3184 104a -0.5525 3.34
93a -7.5204 102a -0.8966 19.5
93a -7.5204 103a -0.7110 6.37
94a -7.3943 103a -0.7110 7.44
95a -7.1720 103a -0.7110 1.39
95a -7.1720 104a -0.5525 44.48
95a -7.1720 105a -0.3654 1.36

44 singlet∆E (eV): 5.97Osc. strength : 6.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 2.89
91a -8.4005 102a -0.8966 1.13
92a -8.3184 101a -1.1098 5.95
92a -8.3184 103a -0.7110 18.23
92a -8.3184 104a -0.5525 17.88
92a -8.3184 105a -0.3654 2.68
93a -7.5204 103a -0.7110 6.58
94a -7.3943 103a -0.7110 24.95
94a -7.3943 104a -0.5525 4.18

45 singlet∆E (eV): 5.98Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3184 101a -1.1098 1.72
92a -8.3184 103a -0.7110 2.13
92a -8.3184 104a -0.5525 1.6
93a -7.5204 102a -0.8966 42.26
93a -7.5204 103a -0.7110 10.73
94a -7.3943 102a -0.8966 3.19
94a -7.3943 104a -0.5525 1.42
95a -7.1720 103a -0.7110 1.92
95a -7.1720 104a -0.5525 26.75

46 singlet∆E (eV): 6.03Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 104a -0.5525 1.61
93a -7.5204 105a -0.3654 1.11
95a -7.1720 105a -0.3654 1.05
96a -6.9329 106a -0.1633 41.04
96a -6.9329 107a -0.0798 2.53
96a -6.9329 109a 0.2961 5.27
96a -6.9329 110a 0.4085 1.05
97a -6.7137 106a -0.1633 5.06
97a -6.7137 107a -0.0798 1.12
97a -6.7137 108a 0.1129 1.06

47 singlet∆E (eV): 6.05Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 101a -1.1098 5.53
90a -8.4047 103a -0.7110 24.75
90a -8.4047 104a -0.5525 5.18
90a -8.4047 105a -0.3654 1.63
91a -8.4005 101a -1.1098 1.73
91a -8.4005 103a -0.7110 8.57
91a -8.4005 104a -0.5525 1.86
92a -8.3184 101a -1.1098 1.28
92a -8.3184 103a -0.7110 1.25
92a -8.3184 104a -0.5525 1.77

48 singlet∆E (eV): 6.07Osc. strength : 6.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 103a -0.7110 1.07
95a -7.1720 105a -0.3654 1.1
96a -6.9329 106a -0.1633 3.18
96a -6.9329 107a -0.0798 4.81
96a -6.9329 109a 0.2961 1.26
97a -6.7137 107a -0.0798 3.4
98a -6.6992 106a -0.1633 19.73
98a -6.6992 107a -0.0798 37.9
99a -6.5553 107a -0.0798 1.4
99a -6.5553 109a 0.2961 7.85

49 singlet∆E (eV): 6.09Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 101a -1.1098 2.14
90a -8.4047 103a -0.7110 4.74
90a -8.4047 104a -0.5525 1.48
91a -8.4005 103a -0.7110 2.18
92a -8.3184 103a -0.7110 2.2
93a -7.5204 102a -0.8966 6.38
93a -7.5204 103a -0.7110 30.2
96a -6.9329 106a -0.1633 1.5
98a -6.6992 107a -0.0798 2.34
99a -6.5553 108a 0.1129 4.54

50 singlet∆E (eV): 6.10Osc. strength : 9.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 101a -1.1098 1.01
93a -7.5204 102a -0.8966 1.66
93a -7.5204 103a -0.7110 6.02
94a -7.3943 104a -0.5525 3.52
95a -7.1720 105a -0.3654 1.14
97a -6.7137 106a -0.1633 23.27
97a -6.7137 107a -0.0798 32.85
98a -6.6992 106a -0.1633 7.15
98a -6.6992 107a -0.0798 7.9
98a -6.6992 108a 0.1129 1.4

51 singlet∆E (eV): 6.10Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 101a -1.1098 1.27
90a -8.4047 103a -0.7110 4.61
90a -8.4047 104a -0.5525 1.18
91a -8.4005 103a -0.7110 1.92
93a -7.5204 102a -0.8966 3.65
93a -7.5204 103a -0.7110 13.14
96a -6.9329 106a -0.1633 4.6
96a -6.9329 107a -0.0798 1.28
96a -6.9329 109a 0.2961 1.33
97a -6.7137 106a -0.1633 7.7

52 singlet∆E (eV): 6.11Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 1.03
90a -8.4047 101a -1.1098 1.02
91a -8.4005 101a -1.1098 2.83
92a -8.3184 103a -0.7110 1.01
93a -7.5204 103a -0.7110 5.23
94a -7.3943 104a -0.5525 68.11
94a -7.3943 105a -0.3654 1.7
95a -7.1720 103a -0.7110 1.89
95a -7.1720 104a -0.5525 2.7
96a -6.9329 104a -0.5525 1.55

53 singlet∆E (eV): 6.14Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 104a -0.5525 3.58
94a -7.3943 106a -0.1633 5.96
94a -7.3943 107a -0.0798 1.43
95a -7.1720 105a -0.3654 7.27
95a -7.1720 108a 0.1129 5.47
96a -6.9329 106a -0.1633 8.68
96a -6.9329 107a -0.0798 1.77
97a -6.7137 107a -0.0798 2.6
98a -6.6992 106a -0.1633 1.08
98a -6.6992 107a -0.0798 1.41

54 singlet∆E (eV): 6.16Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 104a -0.5525 5.34
94a -7.3943 104a -0.5525 1.1
94a -7.3943 107a -0.0798 1.61
95a -7.1720 104a -0.5525 1.03
95a -7.1720 105a -0.3654 34.11
96a -6.9329 107a -0.0798 21.99
96a -6.9329 109a 0.2961 1.48
97a -6.7137 106a -0.1633 3.51
98a -6.6992 106a -0.1633 1.85
99a -6.5553 110a 0.4085 1.04

55 singlet∆E (eV): 6.19Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3184 101a -1.1098 7.44
92a -8.3184 102a -0.8966 4.27
92a -8.3184 104a -0.5525 1.09
93a -7.5204 104a -0.5525 2.39
95a -7.1720 105a -0.3654 4.45
95a -7.1720 108a 0.1129 1.32
99a -6.5553 108a 0.1129 11.21
99a -6.5553 109a 0.2961 1.54
99a -6.5553 110a 0.4085 2.93
99a -6.5553 111a 0.6468 1.93

56 singlet∆E (eV): 6.20Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 104a -0.5525 39.92
95a -7.1720 104a -0.5525 1.33
95a -7.1720 105a -0.3654 34.11
96a -6.9329 107a -0.0798 6.41
100a -6.1279 113a 0.7829 1.9

57 singlet∆E (eV): 6.21Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 101a -1.1098 1.23
90a -8.4047 102a -0.8966 1.29
92a -8.3184 101a -1.1098 37.89
92a -8.3184 102a -0.8966 24.02
92a -8.3184 103a -0.7110 3.34
92a -8.3184 104a -0.5525 7.23
92a -8.3184 105a -0.3654 1.31
99a -6.5553 108a 0.1129 3.29
100a -6.1279 111a 0.6468 1.02
100a -6.1279 112a 0.7023 5.08

58 singlet∆E (eV): 6.22Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1720 106a -0.1633 4.19
99a -6.5553 109a 0.2961 1.13
99a -6.5553 110a 0.4085 3.38
99a -6.5553 111a 0.6468 3.15
99a -6.5553 115a 0.9317 2.61
100a -6.1279 109a 0.2961 1.65
100a -6.1279 111a 0.6468 5.92
100a -6.1279 113a 0.7829 4.06
100a -6.1279 114a 0.7934 35.26
100a -6.1279 115a 0.9317 15.93

59 singlet∆E (eV): 6.25Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7137 106a -0.1633 2.26
97a -6.7137 107a -0.0798 5.18
97a -6.7137 108a 0.1129 26.05
97a -6.7137 111a 0.6468 2.26
97a -6.7137 113a 0.7829 1.04
97a -6.7137 115a 0.9317 1.2
98a -6.6992 106a -0.1633 11.29
98a -6.6992 107a -0.0798 18.88
98a -6.6992 108a 0.1129 9.77
98a -6.6992 111a 0.6468 4.89

60 singlet∆E (eV): 6.25Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 104a -0.5525 3.38
93a -7.5204 105a -0.3654 1.21
96a -6.9329 106a -0.1633 1.01
96a -6.9329 109a 0.2961 1.33
97a -6.7137 106a -0.1633 10.87
97a -6.7137 107a -0.0798 16.93
97a -6.7137 108a 0.1129 8.77
97a -6.7137 110a 0.4085 1.05
97a -6.7137 111a 0.6468 2.1
97a -6.7137 112a 0.7023 4.84

61 singlet∆E (eV): 6.26Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 101a -1.1098 1.43
93a -7.5204 104a -0.5525 3.22
94a -7.3943 108a 0.1129 1.91
95a -7.1720 106a -0.1633 10.53
95a -7.1720 107a -0.0798 2.73
96a -6.9329 106a -0.1633 4.82
96a -6.9329 107a -0.0798 1.55
99a -6.5553 108a 0.1129 2.57
99a -6.5553 109a 0.2961 6.76
99a -6.5553 112a 0.7023 3.28

62 singlet∆E (eV): 6.28Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.61
90a -8.4047 101a -1.1098 2.11
90a -8.4047 102a -0.8966 3.19
91a -8.4005 101a -1.1098 3.64
93a -7.5204 104a -0.5525 16.51
93a -7.5204 105a -0.3654 20.03
94a -7.3943 105a -0.3654 5.55
95a -7.1720 105a -0.3654 5.52
95a -7.1720 106a -0.1633 2.74
96a -6.9329 106a -0.1633 3.12

63 singlet∆E (eV): 6.29Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 101a -1.1098 6.33
90a -8.4047 102a -0.8966 1.6
91a -8.4005 101a -1.1098 1.72
91a -8.4005 102a -0.8966 1.23
92a -8.3184 102a -0.8966 2.07
93a -7.5204 104a -0.5525 2.03
93a -7.5204 105a -0.3654 1.97
99a -6.5553 108a 0.1129 1.55
99a -6.5553 110a 0.4085 2.78
99a -6.5553 113a 0.7829 1.48

64 singlet∆E (eV): 6.30Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 101a -1.1098 31.94
90a -8.4047 102a -0.8966 11.92
90a -8.4047 103a -0.7110 4.13
90a -8.4047 104a -0.5525 1.67
91a -8.4005 101a -1.1098 5.05
91a -8.4005 102a -0.8966 4.12
91a -8.4005 103a -0.7110 1.78
92a -8.3184 101a -1.1098 2.02
92a -8.3184 102a -0.8966 2.07
93a -7.5204 104a -0.5525 1.71

65 singlet∆E (eV): 6.31Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 104a -0.5525 1.56
94a -7.3943 105a -0.3654 32.92
95a -7.1720 106a -0.1633 3.31
96a -6.9329 106a -0.1633 3.74
96a -6.9329 107a -0.0798 6.22
96a -6.9329 109a 0.2961 2.15
99a -6.5553 105a -0.3654 1.38
99a -6.5553 109a 0.2961 22.51
100a -6.1279 111a 0.6468 2.44
100a -6.1279 112a 0.7023 2.55

66 singlet∆E (eV): 6.32Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 105a -0.3654 3.56
94a -7.3943 105a -0.3654 14.16
94a -7.3943 108a 0.1129 1.25
95a -7.1720 106a -0.1633 15.59
96a -6.9329 108a 0.1129 1.1
99a -6.5553 108a 0.1129 3.67
99a -6.5553 109a 0.2961 1.95
99a -6.5553 110a 0.4085 2.6
99a -6.5553 115a 0.9317 1.02
100a -6.1279 111a 0.6468 1.76

67 singlet∆E (eV): 6.33Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 105a -0.3654 7.45
94a -7.3943 104a -0.5525 1.84
94a -7.3943 105a -0.3654 25.55
94a -7.3943 106a -0.1633 1.23
94a -7.3943 108a 0.1129 1.04
95a -7.1720 106a -0.1633 10.51
95a -7.1720 107a -0.0798 5.44
95a -7.1720 108a 0.1129 2.88
96a -6.9329 106a -0.1633 2.15
96a -6.9329 107a -0.0798 7.03

68 singlet∆E (eV): 6.34Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 105a -0.3654 2.01
94a -7.3943 106a -0.1633 21.24
94a -7.3943 107a -0.0798 6.15
94a -7.3943 108a 0.1129 1.48
95a -7.1720 108a 0.1129 14.04
96a -6.9329 108a 0.1129 1.22
98a -6.6992 111a 0.6468 1.45
99a -6.5553 112a 0.7023 2.47
99a -6.5553 116a 0.9809 3
100a -6.1279 111a 0.6468 2.02

69 singlet∆E (eV): 6.38Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 106a -0.1633 1.19
95a -7.1720 106a -0.1633 1.86
97a -6.7137 108a 0.1129 2.17
97a -6.7137 109a 0.2961 3.04
97a -6.7137 111a 0.6468 6.69
97a -6.7137 112a 0.7023 1.28
97a -6.7137 114a 0.7934 1.65
97a -6.7137 115a 0.9317 1.37
97a -6.7137 116a 0.9809 7.58
97a -6.7137 118a 1.2354 1.02

70 singlet∆E (eV): 6.39Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1720 106a -0.1633 3.32
96a -6.9329 108a 0.1129 2.5
97a -6.7137 108a 0.1129 7.61
97a -6.7137 110a 0.4085 6
97a -6.7137 112a 0.7023 4.48
97a -6.7137 113a 0.7829 1.75
97a -6.7137 115a 0.9317 15.84
97a -6.7137 116a 0.9809 1.57
98a -6.6992 108a 0.1129 3.21
98a -6.6992 110a 0.4085 2.34

71 singlet∆E (eV): 6.39Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 106a -0.1633 1.8
96a -6.9329 109a 0.2961 1.33
97a -6.7137 108a 0.1129 3.99
97a -6.7137 109a 0.2961 1.67
97a -6.7137 110a 0.4085 1.25
97a -6.7137 113a 0.7829 1.28
97a -6.7137 115a 0.9317 4.64
98a -6.6992 111a 0.6468 1.61
98a -6.6992 116a 0.9809 3.12
99a -6.5553 109a 0.2961 2.28

72 singlet∆E (eV): 6.39Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4005 101a -1.1098 1.42
96a -6.9329 106a -0.1633 1.79
96a -6.9329 108a 0.1129 4.82
96a -6.9329 109a 0.2961 3.26
97a -6.7137 112a 0.7023 1.05
97a -6.7137 113a 0.7829 1.02
97a -6.7137 116a 0.9809 3.42
98a -6.6992 108a 0.1129 1.31
98a -6.6992 115a 0.9317 3.64
98a -6.6992 116a 0.9809 1.17

73 singlet∆E (eV): 6.43Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4005 101a -1.1098 1.56
96a -6.9329 108a 0.1129 7.08
97a -6.7137 109a 0.2961 23.47
97a -6.7137 110a 0.4085 6.74
97a -6.7137 111a 0.6468 3.93
97a -6.7137 112a 0.7023 2.93
97a -6.7137 113a 0.7829 1.08
97a -6.7137 115a 0.9317 1.95
98a -6.6992 109a 0.2961 22.03
98a -6.6992 110a 0.4085 3.83

74 singlet∆E (eV): 6.44Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 1.2
90a -8.4047 101a -1.1098 3.24
91a -8.4005 101a -1.1098 9.5
94a -7.3943 104a -0.5525 1.25
95a -7.1720 106a -0.1633 14.15
95a -7.1720 107a -0.0798 25.89
96a -6.9329 108a 0.1129 14.07
97a -6.7137 113a 0.7829 1.03
97a -6.7137 116a 0.9809 2.58
98a -6.6992 109a 0.2961 2.25

75 singlet∆E (eV): 6.45Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 1.99
90a -8.4047 101a -1.1098 5.43
91a -8.4005 101a -1.1098 20.65
94a -7.3943 104a -0.5525 1.52
94a -7.3943 105a -0.3654 1.39
95a -7.1720 106a -0.1633 4.79
95a -7.1720 107a -0.0798 10.74
96a -6.9329 108a 0.1129 6.77
96a -6.9329 109a 0.2961 1.12
97a -6.7137 109a 0.2961 6.99

76 singlet∆E (eV): 6.46Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4005 101a -1.1098 3.06
95a -7.1720 106a -0.1633 2.26
95a -7.1720 107a -0.0798 23.82
96a -6.9329 108a 0.1129 33.5
96a -6.9329 112a 0.7023 1.01
97a -6.7137 113a 0.7829 1.29
97a -6.7137 115a 0.9317 1.04
97a -6.7137 116a 0.9809 1.93
98a -6.6992 109a 0.2961 3.88
98a -6.6992 110a 0.4085 5.19

77 singlet∆E (eV): 6.46Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 1.33
90a -8.4047 101a -1.1098 4.41
91a -8.4005 101a -1.1098 13.65
94a -7.3943 104a -0.5525 1.23
95a -7.1720 107a -0.0798 6.31
96a -6.9329 108a 0.1129 5.81
97a -6.7137 109a 0.2961 3.42
97a -6.7137 110a 0.4085 6.48
97a -6.7137 113a 0.7829 2.8
97a -6.7137 115a 0.9317 1.38

78 singlet∆E (eV): 6.50Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 106a -0.1633 1.58
96a -6.9329 106a -0.1633 1.12
96a -6.9329 107a -0.0798 1.2
96a -6.9329 108a 0.1129 1.65
96a -6.9329 109a 0.2961 44.67
96a -6.9329 110a 0.4085 2.7
96a -6.9329 114a 0.7934 1.51
97a -6.7137 110a 0.4085 8.74
98a -6.6992 110a 0.4085 1.28
99a -6.5553 109a 0.2961 8.07

79 singlet∆E (eV): 6.54Osc. strength : 8.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7137 108a 0.1129 1.94
97a -6.7137 109a 0.2961 9.08
97a -6.7137 110a 0.4085 2.38
97a -6.7137 112a 0.7023 2.56
97a -6.7137 113a 0.7829 1.72
97a -6.7137 115a 0.9317 2.88
98a -6.6992 109a 0.2961 29.48
98a -6.6992 110a 0.4085 30.35
98a -6.6992 112a 0.7023 3.42
98a -6.6992 114a 0.7934 3.74

80 singlet∆E (eV): 6.55Osc. strength : 4.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 106a -0.1633 2.33
94a -7.3943 107a -0.0798 1.22
96a -6.9329 108a 0.1129 3.51
96a -6.9329 109a 0.2961 4.8
97a -6.7137 109a 0.2961 20.62
97a -6.7137 110a 0.4085 26.83
97a -6.7137 111a 0.6468 1.85
97a -6.7137 114a 0.7934 4.19
97a -6.7137 118a 1.2354 1.58
98a -6.6992 108a 0.1129 1.94

81 singlet∆E (eV): 6.56Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4005 101a -1.1098 1.16
93a -7.5204 107a -0.0798 1.37
94a -7.3943 106a -0.1633 10.51
94a -7.3943 107a -0.0798 2.04
95a -7.1720 107a -0.0798 1.9
95a -7.1720 109a 0.2961 2.97
95a -7.1720 110a 0.4085 3.77
98a -6.6992 111a 0.6468 1.19
99a -6.5553 111a 0.6468 21.52
99a -6.5553 112a 0.7023 1.08

82 singlet∆E (eV): 6.58Osc. strength : 8.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 107a -0.0798 1.72
94a -7.3943 106a -0.1633 22.39
94a -7.3943 107a -0.0798 42.41
95a -7.1720 107a -0.0798 1.99
95a -7.1720 108a 0.1129 3.78
95a -7.1720 110a 0.4085 1.43
97a -6.7137 110a 0.4085 2.73
99a -6.5553 106a -0.1633 1.51
99a -6.5553 107a -0.0798 1.18
99a -6.5553 113a 0.7829 2.72

83 singlet∆E (eV): 6.62Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 106a -0.1633 30.17
93a -7.5204 107a -0.0798 5.25
93a -7.5204 109a 0.2961 8.7
93a -7.5204 110a 0.4085 1.6
94a -7.3943 107a -0.0798 10.69
94a -7.3943 108a 0.1129 1.88
95a -7.1720 106a -0.1633 1.55
95a -7.1720 107a -0.0798 1.22
95a -7.1720 109a 0.2961 4.63
96a -6.9329 108a 0.1129 1.37

84 singlet∆E (eV): 6.64Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.83
91a -8.4005 101a -1.1098 1.18
93a -7.5204 106a -0.1633 11.75
93a -7.5204 107a -0.0798 3.67
93a -7.5204 109a 0.2961 3.57
94a -7.3943 106a -0.1633 1.96
94a -7.3943 109a 0.2961 1.07
96a -6.9329 109a 0.2961 2.91
99a -6.5553 111a 0.6468 19.95
99a -6.5553 112a 0.7023 8.13

85 singlet∆E (eV): 6.65Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3184 102a -0.8966 2.21
93a -7.5204 106a -0.1633 2.56
94a -7.3943 106a -0.1633 4.2
94a -7.3943 107a -0.0798 3.42
95a -7.1720 109a 0.2961 1.07
99a -6.5553 111a 0.6468 8.78
99a -6.5553 112a 0.7023 32.56
99a -6.5553 113a 0.7829 12.02
99a -6.5553 114a 0.7934 3.82
99a -6.5553 116a 0.9809 5.33

86 singlet∆E (eV): 6.66Osc. strength : 6.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 101a -1.1098 2.63
91a -8.4005 101a -1.1098 2.77
91a -8.4005 102a -0.8966 1.38
92a -8.3184 101a -1.1098 22.14
92a -8.3184 102a -0.8966 53.92
92a -8.3184 104a -0.5525 4.92
99a -6.5553 112a 0.7023 1.73
99a -6.5553 114a 0.7934 1.01
100a -6.1279 120a 1.3100 1.25

87 singlet∆E (eV): 6.68Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.71
92a -8.3184 102a -0.8966 1.55
93a -7.5204 105a -0.3654 1.52
93a -7.5204 106a -0.1633 4.48
94a -7.3943 107a -0.0798 1.03
96a -6.9329 110a 0.4085 37.34
96a -6.9329 114a 0.7934 2.17
99a -6.5553 112a 0.7023 2.53
99a -6.5553 114a 0.7934 14.11
99a -6.5553 117a 1.0389 6.33

88 singlet∆E (eV): 6.71Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4005 102a -0.8966 1.56
93a -7.5204 105a -0.3654 1.27
96a -6.9329 108a 0.1129 1.38
96a -6.9329 109a 0.2961 4.95
96a -6.9329 110a 0.4085 23.56
99a -6.5553 111a 0.6468 2.01
99a -6.5553 113a 0.7829 2.33
99a -6.5553 114a 0.7934 18.27
99a -6.5553 115a 0.9317 2.49
99a -6.5553 117a 1.0389 2.33

89 singlet∆E (eV): 6.72Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9329 108a 0.1129 1.81
96a -6.9329 110a 0.4085 7.5
99a -6.5553 111a 0.6468 5.57
99a -6.5553 112a 0.7023 21.33
99a -6.5553 113a 0.7829 9.88
99a -6.5553 116a 0.9809 1.31
100a -6.1279 115a 0.9317 3.69
100a -6.1279 116a 0.9809 5.93
100a -6.1279 118a 1.2354 9.03
100a -6.1279 119a 1.2813 4.93

90 singlet∆E (eV): 6.73Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.08
90a -8.4047 101a -1.1098 12.28
90a -8.4047 102a -0.8966 35.46
90a -8.4047 104a -0.5525 5.04
91a -8.4005 101a -1.1098 6.04
91a -8.4005 102a -0.8966 24.78
91a -8.4005 104a -0.5525 1.93
92a -8.3184 104a -0.5525 1.21
99a -6.5553 114a 0.7934 1.12
100a -6.1279 119a 1.2813 1.15

91 singlet∆E (eV): 6.75Osc. strength : 8.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 2.24
90a -8.4047 102a -0.8966 2.17
93a -7.5204 106a -0.1633 3.22
93a -7.5204 107a -0.0798 1.15
94a -7.3943 106a -0.1633 7.76
94a -7.3943 107a -0.0798 15.56
94a -7.3943 108a 0.1129 1.32
95a -7.1720 108a 0.1129 39.22
99a -6.5553 111a 0.6468 3.15
99a -6.5553 117a 1.0389 2.72

92 singlet∆E (eV): 6.76Osc. strength : 5.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 20.42
90a -8.4047 101a -1.1098 1.84
90a -8.4047 102a -0.8966 11.26
91a -8.4005 102a -0.8966 2.33
91a -8.4005 103a -0.7110 3.97
92a -8.3184 101a -1.1098 2.08
94a -7.3943 103a -0.7110 3.48
94a -7.3943 106a -0.1633 1.22
94a -7.3943 108a 0.1129 1.29
95a -7.1720 104a -0.5525 1.67

93 singlet∆E (eV): 6.78Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 8.65
90a -8.4047 103a -0.7110 1.32
91a -8.4005 103a -0.7110 1.52
95a -7.1720 108a 0.1129 1.26
96a -6.9329 109a 0.2961 3.59
96a -6.9329 110a 0.4085 2.05
97a -6.7137 109a 0.2961 5.71
97a -6.7137 110a 0.4085 1.07
97a -6.7137 111a 0.6468 15.31
97a -6.7137 112a 0.7023 2.28

94 singlet∆E (eV): 6.79Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.44
90a -8.4047 103a -0.7110 1.06
91a -8.4005 103a -0.7110 2.14
94a -7.3943 107a -0.0798 1.16
95a -7.1720 108a 0.1129 3.17
97a -6.7137 109a 0.2961 3.09
97a -6.7137 110a 0.4085 4.48
97a -6.7137 111a 0.6468 11.18
97a -6.7137 113a 0.7829 1.18
97a -6.7137 114a 0.7934 1.15

95 singlet∆E (eV): 6.80Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 6.66
90a -8.4047 102a -0.8966 2.37
90a -8.4047 103a -0.7110 3.57
91a -8.4005 102a -0.8966 4.37
91a -8.4005 103a -0.7110 5.3
94a -7.3943 108a 0.1129 1.61
96a -6.9329 109a 0.2961 2.66
96a -6.9329 111a 0.6468 1.48
96a -6.9329 114a 0.7934 3.76
97a -6.7137 113a 0.7829 2.17

96 singlet∆E (eV): 6.82Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 12.79
90a -8.4047 102a -0.8966 4.68
90a -8.4047 103a -0.7110 3.18
91a -8.4005 102a -0.8966 10.44
91a -8.4005 103a -0.7110 4.94
94a -7.3943 108a 0.1129 4.64
96a -6.9329 114a 0.7934 1.04
97a -6.7137 108a 0.1129 1.38
97a -6.7137 111a 0.6468 7.43
98a -6.6992 109a 0.2961 1.3

97 singlet∆E (eV): 6.82Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.69
90a -8.4047 102a -0.8966 2.75
91a -8.4005 102a -0.8966 1.88
93a -7.5204 106a -0.1633 4.85
93a -7.5204 107a -0.0798 5.05
94a -7.3943 108a 0.1129 6.89
95a -7.1720 106a -0.1633 1
95a -7.1720 109a 0.2961 4.09
96a -6.9329 105a -0.3654 1.71
96a -6.9329 112a 0.7023 5.37

98 singlet∆E (eV): 6.84Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 107a -0.0798 6.29
95a -7.1720 110a 0.4085 1.1
96a -6.9329 105a -0.3654 1.09
96a -6.9329 114a 0.7934 2.09
97a -6.7137 109a 0.2961 3.07
97a -6.7137 112a 0.7023 3
97a -6.7137 114a 0.7934 4.54
98a -6.6992 111a 0.6468 1.07
98a -6.6992 112a 0.7023 10.64
98a -6.6992 113a 0.7829 1.31

99 singlet∆E (eV): 6.84Osc. strength : 4.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 104a -0.5525 1.4
90a -8.4047 105a -0.3654 1.35
91a -8.4005 102a -0.8966 2.08
91a -8.4005 103a -0.7110 1.28
93a -7.5204 106a -0.1633 1.42
93a -7.5204 107a -0.0798 11.34
95a -7.1720 110a 0.4085 3.42
96a -6.9329 105a -0.3654 2.03
96a -6.9329 114a 0.7934 1.08
97a -6.7137 109a 0.2961 1.35

100 singlet∆E (eV): 6.85Osc. strength : 8.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 106a -0.1633 1.28
93a -7.5204 107a -0.0798 5.33
94a -7.3943 108a 0.1129 1.84
95a -7.1720 115a 0.9317 3.25
96a -6.9329 105a -0.3654 1.16
96a -6.9329 114a 0.7934 1.78
97a -6.7137 111a 0.6468 2.01
97a -6.7137 112a 0.7023 1.11
98a -6.6992 112a 0.7023 1.1
98a -6.6992 113a 0.7829 2.33

101 singlet∆E (eV): 6.86Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 2.06
90a -8.4047 105a -0.3654 1
91a -8.4005 101a -1.1098 1.05
92a -8.3184 103a -0.7110 1.58
92a -8.3184 104a -0.5525 1.02
93a -7.5204 107a -0.0798 5.74
96a -6.9329 111a 0.6468 1.82
96a -6.9329 113a 0.7829 2.03
96a -6.9329 114a 0.7934 3.45
97a -6.7137 111a 0.6468 1.12

102 singlet∆E (eV): 6.86Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 102a -0.8966 1.27
91a -8.4005 102a -0.8966 1.85
92a -8.3184 103a -0.7110 2.71
92a -8.3184 104a -0.5525 1.43
94a -7.3943 108a 0.1129 13.08
95a -7.1720 108a 0.1129 1.74
95a -7.1720 110a 0.4085 3.54
97a -6.7137 108a 0.1129 1.42
97a -6.7137 111a 0.6468 2.3
97a -6.7137 112a 0.7023 2.86

103 singlet∆E (eV): 6.87Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 2.17
90a -8.4047 102a -0.8966 1.21
91a -8.4005 102a -0.8966 2.5
92a -8.3184 103a -0.7110 1.76
94a -7.3943 108a 0.1129 13.82
95a -7.1720 109a 0.2961 1.13
95a -7.1720 110a 0.4085 3.93
96a -6.9329 114a 0.7934 2.57
97a -6.7137 111a 0.6468 1.63
97a -6.7137 112a 0.7023 17.48

104 singlet∆E (eV): 6.88Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 2.27
90a -8.4047 103a -0.7110 2.37
90a -8.4047 104a -0.5525 1.69
92a -8.3184 102a -0.8966 1.25
92a -8.3184 103a -0.7110 25.09
92a -8.3184 104a -0.5525 14.26
92a -8.3184 105a -0.3654 1.28
94a -7.3943 108a 0.1129 1.09
94a -7.3943 110a 0.4085 1.26
95a -7.1720 109a 0.2961 3.11

105 singlet∆E (eV): 6.88Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 5.61
90a -8.4047 103a -0.7110 4.01
92a -8.3184 103a -0.7110 12.82
92a -8.3184 104a -0.5525 8.4
93a -7.5204 107a -0.0798 3.39
94a -7.3943 108a 0.1129 2.05
95a -7.1720 109a 0.2961 3.06
95a -7.1720 111a 0.6468 1.67
96a -6.9329 111a 0.6468 1.07
96a -6.9329 114a 0.7934 1.85

106 singlet∆E (eV): 6.89Osc. strength : 9.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 107a -0.0798 1
94a -7.3943 108a 0.1129 12.06
95a -7.1720 106a -0.1633 1
95a -7.1720 109a 0.2961 2.28
95a -7.1720 116a 0.9809 1.22
96a -6.9329 111a 0.6468 2.28
96a -6.9329 114a 0.7934 1.92
97a -6.7137 110a 0.4085 4.89
97a -6.7137 113a 0.7829 9.79
97a -6.7137 114a 0.7934 3.39

107 singlet∆E (eV): 6.90Osc. strength : 5.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 1.76
90a -8.4047 104a -0.5525 1
91a -8.4005 103a -0.7110 1.54
93a -7.5204 107a -0.0798 5.12
94a -7.3943 111a 0.6468 1.32
95a -7.1720 109a 0.2961 19.54
95a -7.1720 110a 0.4085 14.6
97a -6.7137 110a 0.4085 1.79
97a -6.7137 112a 0.7023 1.32
97a -6.7137 113a 0.7829 4.13

108 singlet∆E (eV): 6.92Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 102a -0.8966 1.63
90a -8.4047 103a -0.7110 1.91
91a -8.4005 102a -0.8966 5.86
91a -8.4005 103a -0.7110 8.44
92a -8.3184 103a -0.7110 1.9
93a -7.5204 106a -0.1633 1.06
93a -7.5204 108a 0.1129 1.49
93a -7.5204 109a 0.2961 1.57
94a -7.3943 108a 0.1129 1.19
94a -7.3943 109a 0.2961 5.51

109 singlet∆E (eV): 6.93Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 4.66
91a -8.4005 103a -0.7110 3.78
94a -7.3943 108a 0.1129 4.8
94a -7.3943 109a 0.2961 2.27
94a -7.3943 110a 0.4085 1.72
95a -7.1720 109a 0.2961 1.49
95a -7.1720 110a 0.4085 3.49
96a -6.9329 108a 0.1129 1.28
96a -6.9329 111a 0.6468 26.41
96a -6.9329 112a 0.7023 8.05

110 singlet∆E (eV): 6.93Osc. strength : 5.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 25.38
89a -8.5568 103a -0.7110 2.8
90a -8.4047 101a -1.1098 1.43
90a -8.4047 103a -0.7110 3
91a -8.4005 101a -1.1098 2.68
91a -8.4005 102a -0.8966 1.58
91a -8.4005 103a -0.7110 11.36
95a -7.1720 110a 0.4085 2.05
97a -6.7137 113a 0.7829 13.66
97a -6.7137 115a 0.9317 1.4

111 singlet∆E (eV): 6.94Osc. strength : 2.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.07
89a -8.5568 102a -0.8966 2.62
90a -8.4047 102a -0.8966 3.85
90a -8.4047 103a -0.7110 5.54
90a -8.4047 104a -0.5525 1.53
91a -8.4005 102a -0.8966 11.13
91a -8.4005 103a -0.7110 11.23
92a -8.3184 103a -0.7110 1.65
94a -7.3943 109a 0.2961 6.3
94a -7.3943 110a 0.4085 7.61

112 singlet∆E (eV): 6.96Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 101a -1.1098 1.26
89a -8.5568 102a -0.8966 27.75
89a -8.5568 103a -0.7110 1.45
90a -8.4047 101a -1.1098 1.61
90a -8.4047 103a -0.7110 3.07
90a -8.4047 104a -0.5525 3.42
91a -8.4005 104a -0.5525 2.66
93a -7.5204 106a -0.1633 1.56
93a -7.5204 109a 0.2961 1.71
95a -7.1720 109a 0.2961 7.87

113 singlet∆E (eV): 6.96Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 5.49
93a -7.5204 106a -0.1633 4.49
93a -7.5204 107a -0.0798 3.45
93a -7.5204 109a 0.2961 6.97
94a -7.3943 108a 0.1129 1.88
94a -7.3943 109a 0.2961 6.97
95a -7.1720 109a 0.2961 7.59
95a -7.1720 110a 0.4085 13.72
95a -7.1720 111a 0.6468 1.12
96a -6.9329 111a 0.6468 1.64

114 singlet∆E (eV): 6.98Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 2
90a -8.4047 101a -1.1098 1.12
90a -8.4047 102a -0.8966 2.01
90a -8.4047 103a -0.7110 9.52
90a -8.4047 104a -0.5525 39.3
91a -8.4005 102a -0.8966 1.47
91a -8.4005 103a -0.7110 8.86
91a -8.4005 104a -0.5525 11.59
92a -8.3184 104a -0.5525 2.32
93a -7.5204 106a -0.1633 1.13

115 singlet∆E (eV): 6.99Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 2.05
89a -8.5568 103a -0.7110 1.32
93a -7.5204 105a -0.3654 4.78
93a -7.5204 108a 0.1129 15.57
95a -7.1720 109a 0.2961 1.54
95a -7.1720 110a 0.4085 1.36
96a -6.9329 107a -0.0798 1.37
96a -6.9329 112a 0.7023 20.5
96a -6.9329 113a 0.7829 1.15
96a -6.9329 114a 0.7934 2.51

116 singlet∆E (eV): 7.01Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 108a 0.1129 48.35
93a -7.5204 109a 0.2961 2.35
93a -7.5204 111a 0.6468 2.18
93a -7.5204 112a 0.7023 2.69
95a -7.1720 111a 0.6468 1.03
96a -6.9329 112a 0.7023 6.46
96a -6.9329 113a 0.7829 2.34
96a -6.9329 114a 0.7934 2.37
96a -6.9329 116a 0.9809 2.47
100a -6.1279 120a 1.3100 2.83

117 singlet∆E (eV): 7.01Osc. strength : 5.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1720 109a 0.2961 1.86
96a -6.9329 111a 0.6468 8.29
96a -6.9329 112a 0.7023 4.13
96a -6.9329 113a 0.7829 1.3
96a -6.9329 114a 0.7934 18.55
96a -6.9329 116a 0.9809 3.18
97a -6.7137 114a 0.7934 7.9
98a -6.6992 111a 0.6468 4.88
98a -6.6992 114a 0.7934 2.15
98a -6.6992 116a 0.9809 1.78

118 singlet∆E (eV): 7.01Osc. strength : 2.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 102a -0.8966 3.43
89a -8.5568 103a -0.7110 26.87
90a -8.4047 104a -0.5525 1.45
90a -8.4047 107a -0.0798 1.88
91a -8.4005 104a -0.5525 3.56
91a -8.4005 105a -0.3654 1.47
93a -7.5204 105a -0.3654 4.88
93a -7.5204 108a 0.1129 2.42
94a -7.3943 109a 0.2961 3.29
96a -6.9329 107a -0.0798 1.95

119 singlet∆E (eV): 7.02Osc. strength : 5.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 2.72
93a -7.5204 105a -0.3654 1.52
94a -7.3943 109a 0.2961 1.31
95a -7.1720 110a 0.4085 1.29
96a -6.9329 111a 0.6468 1.98
96a -6.9329 114a 0.7934 2.73
96a -6.9329 116a 0.9809 1.02
97a -6.7137 111a 0.6468 6.58
97a -6.7137 112a 0.7023 4.35
97a -6.7137 113a 0.7829 1.77

120 singlet∆E (eV): 7.04Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9329 112a 0.7023 1.35
97a -6.7137 111a 0.6468 5.02
97a -6.7137 112a 0.7023 8.12
97a -6.7137 113a 0.7829 1.98
97a -6.7137 114a 0.7934 14.35
97a -6.7137 116a 0.9809 2.28
97a -6.7137 121a 1.5890 1.06
97a -6.7137 122a 1.7384 1.22
98a -6.6992 111a 0.6468 3.2
98a -6.6992 112a 0.7023 15.34

121 singlet∆E (eV): 7.05Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 1.41
96a -6.9329 112a 0.7023 3.35
96a -6.9329 113a 0.7829 1.24
96a -6.9329 116a 0.9809 1.54
97a -6.7137 109a 0.2961 1.37
97a -6.7137 110a 0.4085 1.33
97a -6.7137 112a 0.7023 7.9
97a -6.7137 116a 0.9809 4.75
97a -6.7137 117a 1.0389 38.08
97a -6.7137 120a 1.3100 1.1

122 singlet∆E (eV): 7.06Osc. strength : 9.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 3.84
91a -8.4005 104a -0.5525 2.67
93a -7.5204 106a -0.1633 4.11
93a -7.5204 107a -0.0798 1.71
93a -7.5204 109a 0.2961 32.93
93a -7.5204 110a 0.4085 1.97
93a -7.5204 114a 0.7934 1.08
94a -7.3943 108a 0.1129 1.91
94a -7.3943 109a 0.2961 5.57
94a -7.3943 110a 0.4085 1.83

123 singlet∆E (eV): 7.07Osc. strength : 7.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 19.27
91a -8.4005 104a -0.5525 4.02
93a -7.5204 104a -0.5525 1.19
93a -7.5204 105a -0.3654 6.34
93a -7.5204 109a 0.2961 5
94a -7.3943 110a 0.4085 5.37
96a -6.9329 107a -0.0798 2.89
96a -6.9329 112a 0.7023 2.96
96a -6.9329 114a 0.7934 1.02
99a -6.5553 116a 0.9809 4.61

124 singlet∆E (eV): 7.08Osc. strength : 8.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 4.73
90a -8.4047 103a -0.7110 1.13
90a -8.4047 104a -0.5525 7.71
91a -8.4005 104a -0.5525 25.64
93a -7.5204 104a -0.5525 1.41
93a -7.5204 105a -0.3654 7.31
93a -7.5204 108a 0.1129 6.1
94a -7.3943 109a 0.2961 5.48
94a -7.3943 110a 0.4085 1.12
95a -7.1720 110a 0.4085 1.4

125 singlet∆E (eV): 7.10Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 5.77
90a -8.4047 103a -0.7110 2.66
90a -8.4047 104a -0.5525 6.14
90a -8.4047 105a -0.3654 12.89
91a -8.4005 104a -0.5525 11.72
91a -8.4005 105a -0.3654 13.28
92a -8.3184 105a -0.3654 8.3
93a -7.5204 105a -0.3654 3.32
93a -7.5204 106a -0.1633 1.26
93a -7.5204 107a -0.0798 1.44

126 singlet∆E (eV): 7.10Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 2.75
96a -6.9329 111a 0.6468 9.39
96a -6.9329 114a 0.7934 11.73
97a -6.7137 111a 0.6468 6.04
97a -6.7137 113a 0.7829 4.27
97a -6.7137 114a 0.7934 24.7
97a -6.7137 115a 0.9317 1.5
97a -6.7137 117a 1.0389 1.44
98a -6.6992 111a 0.6468 4.18
98a -6.6992 112a 0.7023 1.16

127 singlet∆E (eV): 7.11Osc. strength : 5.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 9.09
90a -8.4047 103a -0.7110 1.01
90a -8.4047 104a -0.5525 3.58
90a -8.4047 105a -0.3654 30.88
91a -8.4005 104a -0.5525 12.55
91a -8.4005 105a -0.3654 4.12
92a -8.3184 105a -0.3654 5.11
93a -7.5204 105a -0.3654 2.43
93a -7.5204 110a 0.4085 1.94
96a -6.9329 111a 0.6468 4.49

128 singlet∆E (eV): 7.12Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 105a -0.3654 2.75
91a -8.4005 104a -0.5525 1.48
93a -7.5204 107a -0.0798 1.17
93a -7.5204 108a 0.1129 1.49
93a -7.5204 109a 0.2961 1.95
93a -7.5204 110a 0.4085 2.21
94a -7.3943 109a 0.2961 6.44
96a -6.9329 111a 0.6468 11.18
96a -6.9329 112a 0.7023 7.71
96a -6.9329 113a 0.7829 36.35

129 singlet∆E (eV): 7.13Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 4.24
91a -8.4005 104a -0.5525 3.4
93a -7.5204 109a 0.2961 2.52
94a -7.3943 109a 0.2961 4.38
94a -7.3943 110a 0.4085 4.19
94a -7.3943 114a 0.7934 1.09
95a -7.1720 112a 0.7023 2.09
95a -7.1720 115a 0.9317 2.16
96a -6.9329 114a 0.7934 2.84
98a -6.6992 117a 1.0389 1.73

130 singlet∆E (eV): 7.17Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 103a -0.7110 1.53
91a -8.4005 104a -0.5525 1.59
92a -8.3184 105a -0.3654 1.03
93a -7.5204 109a 0.2961 1.03
94a -7.3943 109a 0.2961 4.81
94a -7.3943 110a 0.4085 19.11
95a -7.1720 112a 0.7023 5.11
95a -7.1720 114a 0.7934 1.04
96a -6.9329 110a 0.4085 1.78
96a -6.9329 113a 0.7829 4.24

131 singlet∆E (eV): 7.19Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 109a 0.2961 2.48
94a -7.3943 109a 0.2961 9.33
95a -7.1720 113a 0.7829 2.62
96a -6.9329 113a 0.7829 10.35
96a -6.9329 115a 0.9317 1.32
99a -6.5553 116a 0.9809 4.58
99a -6.5553 120a 1.3100 24.96
100a -6.1279 122a 1.7384 24.3

132 singlet∆E (eV): 7.20Osc. strength : 4.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 104a -0.5525 67.2
89a -8.5568 105a -0.3654 3.06
90a -8.4047 105a -0.3654 2.6
91a -8.4005 103a -0.7110 1.75
91a -8.4005 104a -0.5525 1.35
92a -8.3184 104a -0.5525 3.23
92a -8.3184 105a -0.3654 6.87

133 singlet∆E (eV): 7.21Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 104a -0.5525 1.11
92a -8.3184 105a -0.3654 4.6
94a -7.3943 109a 0.2961 5.73
94a -7.3943 110a 0.4085 9.4
95a -7.1720 111a 0.6468 6.28
95a -7.1720 112a 0.7023 1.01
96a -6.9329 112a 0.7023 1.36
97a -6.7137 113a 0.7829 1.2
98a -6.6992 119a 1.2813 1.33
99a -6.5553 115a 0.9317 2.11

134 singlet∆E (eV): 7.22Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 104a -0.5525 8.9
90a -8.4047 105a -0.3654 3.5
91a -8.4005 105a -0.3654 4.17
92a -8.3184 104a -0.5525 6.31
92a -8.3184 105a -0.3654 55.87
93a -7.5204 110a 0.4085 3.03
99a -6.5553 119a 1.2813 5.52

135 singlet∆E (eV): 7.23Osc. strength : 6.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 104a -0.5525 2.31
93a -7.5204 108a 0.1129 1.29
94a -7.3943 108a 0.1129 1.2
94a -7.3943 110a 0.4085 2.09
94a -7.3943 111a 0.6468 1.65
94a -7.3943 115a 0.9317 1.86
95a -7.1720 111a 0.6468 26.08
95a -7.1720 112a 0.7023 15.9
95a -7.1720 113a 0.7829 8.63
96a -6.9329 113a 0.7829 1.68

136 singlet∆E (eV): 7.25Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3184 106a -0.1633 3.01
94a -7.3943 109a 0.2961 1.09
95a -7.1720 111a 0.6468 3.49
97a -6.7137 112a 0.7023 4.84
97a -6.7137 115a 0.9317 18.34
97a -6.7137 116a 0.9809 7.57
97a -6.7137 117a 1.0389 1.63
97a -6.7137 118a 1.2354 1.93
98a -6.6992 112a 0.7023 5.45
98a -6.6992 113a 0.7829 1.22

137 singlet∆E (eV): 7.27Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3184 106a -0.1633 6.35
94a -7.3943 108a 0.1129 1.14
94a -7.3943 109a 0.2961 1.24
94a -7.3943 110a 0.4085 1.45
95a -7.1720 112a 0.7023 3.21
95a -7.1720 116a 0.9809 3.89
95a -7.1720 117a 1.0389 3.22
96a -6.9329 111a 0.6468 1.07
96a -6.9329 113a 0.7829 1.53
96a -6.9329 116a 0.9809 6.8

138 singlet∆E (eV): 7.28Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 109a 0.2961 1.61
95a -7.1720 112a 0.7023 5.28
95a -7.1720 113a 0.7829 3.21
95a -7.1720 114a 0.7934 6.72
95a -7.1720 117a 1.0389 1.97
96a -6.9329 112a 0.7023 1.55
96a -6.9329 116a 0.9809 1.94
96a -6.9329 117a 1.0389 2.36
97a -6.7137 116a 0.9809 1.17
99a -6.5553 120a 1.3100 15.65

139 singlet∆E (eV): 7.29Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 105a -0.3654 1.77
91a -8.4005 105a -0.3654 5.97
92a -8.3184 106a -0.1633 14.15
94a -7.3943 109a 0.2961 3.11
95a -7.1720 111a 0.6468 4.38
95a -7.1720 116a 0.9809 2.09
96a -6.9329 112a 0.7023 1.31
96a -6.9329 115a 0.9317 10.21
96a -6.9329 116a 0.9809 1.99
96a -6.9329 118a 1.2354 2.78

140 singlet∆E (eV): 7.30Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 105a -0.3654 3.28
91a -8.4005 105a -0.3654 8.39
92a -8.3184 106a -0.1633 31.86
92a -8.3184 108a 0.1129 1.17
92a -8.3184 110a 0.4085 1.33
94a -7.3943 109a 0.2961 1.31
94a -7.3943 112a 0.7023 1.07
95a -7.1720 111a 0.6468 2.45
96a -6.9329 112a 0.7023 1.39
96a -6.9329 115a 0.9317 5.19

141 singlet∆E (eV): 7.31Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 105a -0.3654 13.03
90a -8.4047 106a -0.1633 1.51
90a -8.4047 107a -0.0798 1.28
91a -8.4005 105a -0.3654 26.73
92a -8.3184 106a -0.1633 18.43
94a -7.3943 110a 0.4085 2.99
96a -6.9329 117a 1.0389 7.49
100a -6.1279 123a 1.8130 3.03
100a -6.1279 124a 1.9137 2.86

142 singlet∆E (eV): 7.31Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4005 105a -0.3654 2.8
94a -7.3943 109a 0.2961 4.77
94a -7.3943 111a 0.6468 5.67
94a -7.3943 114a 0.7934 2.64
94a -7.3943 115a 0.9317 1.16
94a -7.3943 117a 1.0389 1.08
94a -7.3943 119a 1.2813 1.26
95a -7.1720 111a 0.6468 9.22
95a -7.1720 112a 0.7023 8.31
95a -7.1720 114a 0.7934 5.07

143 singlet∆E (eV): 7.32Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4005 105a -0.3654 4.55
94a -7.3943 111a 0.6468 1.96
94a -7.3943 115a 0.9317 1.27
95a -7.1720 111a 0.6468 1.02
95a -7.1720 112a 0.7023 8.43
95a -7.1720 114a 0.7934 5.22
95a -7.1720 115a 0.9317 3.35
96a -6.9329 115a 0.9317 4.24
96a -6.9329 117a 1.0389 10.13
96a -6.9329 118a 1.2354 6.98

144 singlet∆E (eV): 7.33Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 105a -0.3654 2.89
90a -8.4047 106a -0.1633 1.07
91a -8.4005 105a -0.3654 6.67
94a -7.3943 111a 0.6468 3.44
95a -7.1720 112a 0.7023 1.69
95a -7.1720 114a 0.7934 5.1
95a -7.1720 115a 0.9317 3.48
96a -6.9329 115a 0.9317 3.81
96a -6.9329 117a 1.0389 5.21
97a -6.7137 115a 0.9317 1.18

145 singlet∆E (eV): 7.34Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 106a -0.1633 1.52
91a -8.4005 105a -0.3654 1.17
93a -7.5204 108a 0.1129 1.05
94a -7.3943 109a 0.2961 1.59
94a -7.3943 115a 0.9317 2.24
94a -7.3943 117a 1.0389 1.17
95a -7.1720 111a 0.6468 6.03
95a -7.1720 112a 0.7023 6.9
95a -7.1720 113a 0.7829 1.84
95a -7.1720 115a 0.9317 2.08

146 singlet∆E (eV): 7.35Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4005 105a -0.3654 2.46
92a -8.3184 106a -0.1633 1
94a -7.3943 112a 0.7023 1.41
94a -7.3943 115a 0.9317 2.2
95a -7.1720 114a 0.7934 1
95a -7.1720 116a 0.9809 8.94
96a -6.9329 113a 0.7829 1.35
96a -6.9329 117a 1.0389 15.04
96a -6.9329 118a 1.2354 2.68
97a -6.7137 119a 1.2813 1.66

147 singlet∆E (eV): 7.36Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 107a -0.0798 1.48
94a -7.3943 110a 0.4085 1.61
94a -7.3943 111a 0.6468 1.92
94a -7.3943 112a 0.7023 2.4
94a -7.3943 113a 0.7829 1.8
94a -7.3943 116a 0.9809 1.47
95a -7.1720 112a 0.7023 5.37
95a -7.1720 113a 0.7829 12.03
95a -7.1720 115a 0.9317 3.8
95a -7.1720 116a 0.9809 2.2

148 singlet∆E (eV): 7.36Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 109a 0.2961 1.3
94a -7.3943 111a 0.6468 1.81
94a -7.3943 112a 0.7023 4.78
95a -7.1720 109a 0.2961 1.49
95a -7.1720 114a 0.7934 12.72
95a -7.1720 115a 0.9317 3.89
96a -6.9329 115a 0.9317 1.81
96a -6.9329 117a 1.0389 1.39
97a -6.7137 113a 0.7829 2.27
97a -6.7137 115a 0.9317 4.31

149 singlet∆E (eV): 7.37Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3184 106a -0.1633 1.48
93a -7.5204 114a 0.7934 1.04
94a -7.3943 112a 0.7023 4.36
95a -7.1720 114a 0.7934 2.54
95a -7.1720 115a 0.9317 2.39
95a -7.1720 116a 0.9809 1.42
95a -7.1720 117a 1.0389 6.06
96a -6.9329 115a 0.9317 4.09
96a -6.9329 120a 1.3100 1.22
97a -6.7137 113a 0.7829 1.49

150 singlet∆E (eV): 7.37Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4005 105a -0.3654 1.13
93a -7.5204 108a 0.1129 1.51
93a -7.5204 110a 0.4085 1.16
93a -7.5204 111a 0.6468 4.31
94a -7.3943 110a 0.4085 6.27
94a -7.3943 112a 0.7023 2.54
94a -7.3943 115a 0.9317 1.15
95a -7.1720 110a 0.4085 1.34
95a -7.1720 112a 0.7023 2.61
95a -7.1720 113a 0.7829 27.2

151 singlet∆E (eV): 7.39Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 108a 0.1129 1.69
91a -8.4005 106a -0.1633 9.71
91a -8.4005 107a -0.0798 1.33
93a -7.5204 114a 0.7934 1.44
94a -7.3943 111a 0.6468 5.14
95a -7.1720 110a 0.4085 1.35
95a -7.1720 112a 0.7023 1.03
96a -6.9329 115a 0.9317 2.3
96a -6.9329 116a 0.9809 2.17
96a -6.9329 117a 1.0389 2.14

152 singlet∆E (eV): 7.40Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 108a 0.1129 5.9
90a -8.4047 106a -0.1633 12.02
90a -8.4047 107a -0.0798 1.4
91a -8.4005 106a -0.1633 22.11
91a -8.4005 107a -0.0798 5
93a -7.5204 110a 0.4085 1.38
93a -7.5204 114a 0.7934 3.43
94a -7.3943 111a 0.6468 2.51
95a -7.1720 110a 0.4085 3.05
95a -7.1720 114a 0.7934 1.7

153 singlet∆E (eV): 7.41Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 1.49
93a -7.5204 110a 0.4085 12.96
93a -7.5204 111a 0.6468 3.06
93a -7.5204 114a 0.7934 1.17
94a -7.3943 112a 0.7023 2.63
94a -7.3943 116a 0.9809 1.18
95a -7.1720 115a 0.9317 2.36
96a -6.9329 116a 0.9809 5.21
96a -6.9329 119a 1.2813 1.21
97a -6.7137 116a 0.9809 1.36

154 singlet∆E (eV): 7.42Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 104a -0.5525 1.57
89a -8.5568 105a -0.3654 16.74
90a -8.4047 106a -0.1633 1.2
90a -8.4047 107a -0.0798 2.83
91a -8.4005 106a -0.1633 3.27
93a -7.5204 109a 0.2961 2.21
93a -7.5204 110a 0.4085 23.97
94a -7.3943 111a 0.6468 1.49
95a -7.1720 112a 0.7023 1.11
95a -7.1720 113a 0.7829 1.31

155 singlet∆E (eV): 7.43Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 6.74
90a -8.4047 107a -0.0798 1.45
91a -8.4005 106a -0.1633 8.18
91a -8.4005 107a -0.0798 1.1
93a -7.5204 110a 0.4085 3.27
94a -7.3943 111a 0.6468 8.58
94a -7.3943 112a 0.7023 3.24
94a -7.3943 114a 0.7934 1.37
94a -7.3943 116a 0.9809 1.42
95a -7.1720 113a 0.7829 1.84

156 singlet∆E (eV): 7.43Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 2.78
92a -8.3184 107a -0.0798 2.24
93a -7.5204 109a 0.2961 1.47
93a -7.5204 111a 0.6468 1.24
93a -7.5204 114a 0.7934 2.46
94a -7.3943 110a 0.4085 1.82
94a -7.3943 111a 0.6468 2.79
94a -7.3943 113a 0.7829 5.87
94a -7.3943 114a 0.7934 4.41
94a -7.3943 115a 0.9317 2.11

157 singlet∆E (eV): 7.44Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 2.71
89a -8.5568 106a -0.1633 1.65
90a -8.4047 106a -0.1633 1.35
90a -8.4047 107a -0.0798 1.03
91a -8.4005 106a -0.1633 2.82
91a -8.4005 108a 0.1129 1.45
93a -7.5204 109a 0.2961 1.13
93a -7.5204 111a 0.6468 7.31
93a -7.5204 112a 0.7023 2.57
93a -7.5204 113a 0.7829 2.07

158 singlet∆E (eV): 7.45Osc. strength : 5.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 104a -0.5525 2.13
89a -8.5568 105a -0.3654 8.95
90a -8.4047 107a -0.0798 7.87
91a -8.4005 107a -0.0798 2.84
92a -8.3184 107a -0.0798 9.66
93a -7.5204 110a 0.4085 7.7
94a -7.3943 111a 0.6468 1.28
95a -7.1720 117a 1.0389 2.25
96a -6.9329 115a 0.9317 1.1
96a -6.9329 116a 0.9809 1.11

159 singlet∆E (eV): 7.45Osc. strength : 6.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 1.64
89a -8.5568 106a -0.1633 1.04
90a -8.4047 106a -0.1633 4.62
90a -8.4047 107a -0.0798 1.28
91a -8.4005 105a -0.3654 1.78
91a -8.4005 106a -0.1633 5
92a -8.3184 107a -0.0798 5.18
93a -7.5204 110a 0.4085 4.99
93a -7.5204 111a 0.6468 1.37
93a -7.5204 112a 0.7023 1.18

160 singlet∆E (eV): 7.46Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 9.55
91a -8.4005 106a -0.1633 1.51
91a -8.4005 107a -0.0798 1
93a -7.5204 110a 0.4085 1.92
94a -7.3943 111a 0.6468 4.41
94a -7.3943 112a 0.7023 6.23
94a -7.3943 113a 0.7829 3.02
94a -7.3943 116a 0.9809 1.02
95a -7.1720 117a 1.0389 6.66
96a -6.9329 115a 0.9317 2.02

161 singlet∆E (eV): 7.46Osc. strength : 8.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 111a 0.6468 3.07
96a -6.9329 117a 1.0389 1.06
96a -6.9329 118a 1.2354 1.17
97a -6.7137 114a 0.7934 1.66
97a -6.7137 115a 0.9317 3.71
97a -6.7137 119a 1.2813 19.99
97a -6.7137 120a 1.3100 9.22
97a -6.7137 122a 1.7384 1.05
97a -6.7137 123a 1.8130 2.33
98a -6.6992 114a 0.7934 3.58

162 singlet∆E (eV): 7.47Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 28.1
90a -8.4047 107a -0.0798 9.92
91a -8.4005 107a -0.0798 5.79
92a -8.3184 107a -0.0798 6.7
93a -7.5204 110a 0.4085 3.17
94a -7.3943 111a 0.6468 1.35
94a -7.3943 112a 0.7023 3.45
94a -7.3943 117a 1.0389 1.46
95a -7.1720 117a 1.0389 1.76
96a -6.9329 119a 1.2813 1.08

163 singlet∆E (eV): 7.47Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 3.24
90a -8.4047 106a -0.1633 15.43
92a -8.3184 107a -0.0798 1.6
93a -7.5204 114a 0.7934 1.14
94a -7.3943 112a 0.7023 2.02
94a -7.3943 113a 0.7829 19.25
94a -7.3943 116a 0.9809 2.85
95a -7.1720 115a 0.9317 2.17
95a -7.1720 118a 1.2354 2.57
95a -7.1720 119a 1.2813 1.36

164 singlet∆E (eV): 7.48Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 1.1
90a -8.4047 106a -0.1633 20.6
90a -8.4047 107a -0.0798 3.15
91a -8.4005 106a -0.1633 5.54
91a -8.4005 107a -0.0798 1.07
91a -8.4005 108a 0.1129 2.41
93a -7.5204 110a 0.4085 1.8
94a -7.3943 111a 0.6468 1.41
94a -7.3943 113a 0.7829 1.49
94a -7.3943 115a 0.9317 1.17

165 singlet∆E (eV): 7.50Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 2.22
90a -8.4047 106a -0.1633 3.32
90a -8.4047 107a -0.0798 2.88
91a -8.4005 106a -0.1633 4.9
91a -8.4005 108a 0.1129 1.66
92a -8.3184 107a -0.0798 8.23
94a -7.3943 111a 0.6468 6
94a -7.3943 113a 0.7829 1.4
94a -7.3943 114a 0.7934 1.01
94a -7.3943 115a 0.9317 2.11

166 singlet∆E (eV): 7.50Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 105a -0.3654 2.38
89a -8.5568 106a -0.1633 8.14
89a -8.5568 107a -0.0798 2.28
90a -8.4047 108a 0.1129 1.08
91a -8.4005 108a 0.1129 3.74
92a -8.3184 107a -0.0798 4.12
93a -7.5204 110a 0.4085 2.66
93a -7.5204 111a 0.6468 1.83
93a -7.5204 112a 0.7023 5.25
93a -7.5204 114a 0.7934 10.18

167 singlet∆E (eV): 7.50Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 2.62
90a -8.4047 106a -0.1633 2.61
91a -8.4005 107a -0.0798 1.3
93a -7.5204 110a 0.4085 1.59
93a -7.5204 111a 0.6468 1.53
93a -7.5204 112a 0.7023 3.92
93a -7.5204 113a 0.7829 1.5
93a -7.5204 114a 0.7934 8.79
93a -7.5204 116a 0.9809 2.67
94a -7.3943 113a 0.7829 4.1

168 singlet∆E (eV): 7.51Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 5.4
89a -8.5568 107a -0.0798 1.28
90a -8.4047 107a -0.0798 1.76
90a -8.4047 108a 0.1129 1.23
91a -8.4005 107a -0.0798 1.4
91a -8.4005 108a 0.1129 1.63
93a -7.5204 114a 0.7934 1.72
94a -7.3943 112a 0.7023 1.28
95a -7.1720 114a 0.7934 3.61
95a -7.1720 117a 1.0389 1.99

169 singlet∆E (eV): 7.52Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 12.07
89a -8.5568 107a -0.0798 3.46
90a -8.4047 107a -0.0798 7.88
90a -8.4047 108a 0.1129 2.83
91a -8.4005 108a 0.1129 2.98
92a -8.3184 107a -0.0798 1.4
93a -7.5204 112a 0.7023 8.48
93a -7.5204 113a 0.7829 1.12
93a -7.5204 114a 0.7934 4
93a -7.5204 116a 0.9809 2.67

170 singlet∆E (eV): 7.52Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 7.45
89a -8.5568 107a -0.0798 2.52
90a -8.4047 108a 0.1129 1.49
91a -8.4005 108a 0.1129 2.41
92a -8.3184 107a -0.0798 2.44
93a -7.5204 108a 0.1129 1.73
93a -7.5204 111a 0.6468 6.72
93a -7.5204 112a 0.7023 5.02
93a -7.5204 114a 0.7934 3.75
93a -7.5204 115a 0.9317 1.11

171 singlet∆E (eV): 7.53Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 1.93
91a -8.4005 107a -0.0798 1.35
93a -7.5204 108a 0.1129 1.06
93a -7.5204 111a 0.6468 6.02
93a -7.5204 112a 0.7023 4.75
93a -7.5204 113a 0.7829 1
93a -7.5204 114a 0.7934 3.24
94a -7.3943 112a 0.7023 4.21
94a -7.3943 113a 0.7829 1.01
95a -7.1720 116a 0.9809 4.82

172 singlet∆E (eV): 7.55Osc. strength : 6.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 1.14
91a -8.4005 106a -0.1633 7.06
91a -8.4005 107a -0.0798 36.6
92a -8.3184 107a -0.0798 22.4
93a -7.5204 105a -0.3654 1.01
94a -7.3943 111a 0.6468 1.31
99a -6.5553 122a 1.7384 1.27
100a -6.1279 125a 1.9918 3.5
100a -6.1279 126a 2.0649 6.21
100a -6.1279 127a 2.1949 3.46

173 singlet∆E (eV): 7.56Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 106a -0.1633 2.46
90a -8.4047 107a -0.0798 12.67
91a -8.4005 106a -0.1633 1.7
91a -8.4005 107a -0.0798 4.06
92a -8.3184 107a -0.0798 9.85
93a -7.5204 111a 0.6468 2.07
94a -7.3943 111a 0.6468 1.64
94a -7.3943 112a 0.7023 5.77
96a -6.9329 119a 1.2813 23.23
96a -6.9329 120a 1.3100 5.49

174 singlet∆E (eV): 7.57Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6181 105a -0.3654 1.29
90a -8.4047 106a -0.1633 4.99
90a -8.4047 107a -0.0798 13.92
91a -8.4005 106a -0.1633 1.22
91a -8.4005 107a -0.0798 7.22
92a -8.3184 107a -0.0798 7.95
93a -7.5204 110a 0.4085 1.17
95a -7.1720 116a 0.9809 1.08
96a -6.9329 116a 0.9809 2.17
96a -6.9329 119a 1.2813 23.23

175 singlet∆E (eV): 7.58Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6181 105a -0.3654 1.06
90a -8.4047 107a -0.0798 1.99
91a -8.4005 106a -0.1633 1.12
91a -8.4005 107a -0.0798 4.42
93a -7.5204 111a 0.6468 4.85
93a -7.5204 112a 0.7023 2.12
93a -7.5204 114a 0.7934 3.56
94a -7.3943 111a 0.6468 1.46
94a -7.3943 112a 0.7023 2.58
94a -7.3943 114a 0.7934 6.25

176 singlet∆E (eV): 7.59Osc. strength : 6.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6181 104a -0.5525 3.38
88a -9.6181 105a -0.3654 6.45
90a -8.4047 107a -0.0798 2.36
91a -8.4005 107a -0.0798 4.21
93a -7.5204 110a 0.4085 1
93a -7.5204 114a 0.7934 1.62
94a -7.3943 113a 0.7829 3.51
94a -7.3943 114a 0.7934 1.56
96a -6.9329 119a 1.2813 1.1
96a -6.9329 120a 1.3100 3.02

177 singlet∆E (eV): 7.60Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6181 103a -0.7110 2.03
88a -9.6181 104a -0.5525 23.36
88a -9.6181 105a -0.3654 45.87
89a -8.5568 105a -0.3654 1.42
93a -7.5204 111a 0.6468 4.03
94a -7.3943 113a 0.7829 1.46
96a -6.9329 120a 1.3100 1.28
98a -6.6992 121a 1.5890 1.1
99a -6.5553 121a 1.5890 1.04
100a -6.1279 127a 2.1949 2.75

178 singlet∆E (eV): 7.61Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 111a 0.6468 1.95
93a -7.5204 112a 0.7023 3.76
93a -7.5204 114a 0.7934 1.8
93a -7.5204 116a 0.9809 1.52
96a -6.9329 116a 0.9809 1.12
96a -6.9329 120a 1.3100 8.52
96a -6.9329 121a 1.5890 1.23
97a -6.7137 116a 0.9809 1.58
97a -6.7137 117a 1.0389 2.17
97a -6.7137 121a 1.5890 14.6

179 singlet∆E (eV): 7.61Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6181 104a -0.5525 1.54
88a -9.6181 105a -0.3654 3.06
93a -7.5204 111a 0.6468 4.59
93a -7.5204 112a 0.7023 23.35
93a -7.5204 113a 0.7829 3.75
93a -7.5204 114a 0.7934 14.55
93a -7.5204 116a 0.9809 7.15
93a -7.5204 119a 1.2813 1.03
94a -7.3943 111a 0.6468 3.01
94a -7.3943 113a 0.7829 1.55

180 singlet∆E (eV): 7.63Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 112a 0.7023 1.25
94a -7.3943 111a 0.6468 6.05
94a -7.3943 112a 0.7023 6.11
94a -7.3943 113a 0.7829 3.64
94a -7.3943 114a 0.7934 16.06
94a -7.3943 115a 0.9317 4.64
94a -7.3943 117a 1.0389 6.83
95a -7.1720 114a 0.7934 4.9
95a -7.1720 115a 0.9317 4.33
95a -7.1720 118a 1.2354 2.26

181 singlet∆E (eV): 7.64Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 113a 0.7829 7.97
94a -7.3943 117a 1.0389 1.1
95a -7.1720 117a 1.0389 1.28
96a -6.9329 116a 0.9809 3.15
96a -6.9329 118a 1.2354 7.81
96a -6.9329 119a 1.2813 11.35
96a -6.9329 120a 1.3100 27.95
96a -6.9329 121a 1.5890 2.55
98a -6.6992 121a 1.5890 1.54
99a -6.5553 121a 1.5890 9.54

182 singlet∆E (eV): 7.66Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 112a 0.7023 2.36
93a -7.5204 113a 0.7829 1.82
93a -7.5204 114a 0.7934 6.28
94a -7.3943 114a 0.7934 10.23
95a -7.1720 116a 0.9809 1.12
95a -7.1720 117a 1.0389 2.11
96a -6.9329 120a 1.3100 2.03
99a -6.5553 122a 1.7384 18.01
99a -6.5553 123a 1.8130 4.28
100a -6.1279 128a 2.2483 16.3

183 singlet∆E (eV): 7.68Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 114a 0.7934 4.36
94a -7.3943 116a 0.9809 2.15
94a -7.3943 117a 1.0389 12.85
96a -6.9329 119a 1.2813 1.59
97a -6.7137 117a 1.0389 2.95
97a -6.7137 118a 1.2354 4.01
97a -6.7137 121a 1.5890 9.85
97a -6.7137 124a 1.9137 5.54
97a -6.7137 129a 2.3122 2.19
98a -6.6992 117a 1.0389 1.09

184 singlet∆E (eV): 7.68Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 111a 0.6468 2.35
94a -7.3943 113a 0.7829 2.66
94a -7.3943 114a 0.7934 13.77
94a -7.3943 116a 0.9809 4.62
94a -7.3943 117a 1.0389 13.44
95a -7.1720 114a 0.7934 1.19
95a -7.1720 116a 0.9809 1.48
96a -6.9329 119a 1.2813 1.47
97a -6.7137 119a 1.2813 1.1
97a -6.7137 121a 1.5890 3.57

185 singlet∆E (eV): 7.69Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 2
89a -8.5568 107a -0.0798 4.01
93a -7.5204 113a 0.7829 1.22
94a -7.3943 114a 0.7934 3.99
94a -7.3943 116a 0.9809 1.82
94a -7.3943 117a 1.0389 7.59
97a -6.7137 121a 1.5890 2.78
97a -6.7137 124a 1.9137 1.55
98a -6.6992 121a 1.5890 1.7
98a -6.6992 124a 1.9137 1.1

186 singlet∆E (eV): 7.70Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 107a -0.0798 2.49
94a -7.3943 113a 0.7829 1.58
94a -7.3943 117a 1.0389 2.62
96a -6.9329 121a 1.5890 1.16
96a -6.9329 122a 1.7384 1.59
97a -6.7137 121a 1.5890 7.32
97a -6.7137 124a 1.9137 1.83
98a -6.6992 118a 1.2354 1.49
98a -6.6992 121a 1.5890 1.02
98a -6.6992 124a 1.9137 2

187 singlet∆E (eV): 7.71Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 12.73
89a -8.5568 107a -0.0798 35.08
91a -8.4005 108a 0.1129 1.02
93a -7.5204 111a 0.6468 7.51
93a -7.5204 113a 0.7829 11
94a -7.3943 113a 0.7829 2.65
95a -7.1720 118a 1.2354 1.07
100a -6.1279 128a 2.2483 12.28

188 singlet∆E (eV): 7.72Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5568 106a -0.1633 10.61
89a -8.5568 107a -0.0798 19.43
93a -7.5204 111a 0.6468 11.63
93a -7.5204 112a 0.7023 1.24
93a -7.5204 113a 0.7829 19.7
93a -7.5204 114a 0.7934 1.52
93a -7.5204 115a 0.9317 1.12
93a -7.5204 116a 0.9809 1.42
94a -7.3943 112a 0.7023 1.91
94a -7.3943 115a 0.9317 1.26

189 singlet∆E (eV): 7.73Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 111a 0.6468 5.61
93a -7.5204 112a 0.7023 2.98
93a -7.5204 113a 0.7829 12.55
94a -7.3943 112a 0.7023 2.31
94a -7.3943 113a 0.7829 2.69
94a -7.3943 115a 0.9317 4.26
94a -7.3943 117a 1.0389 1.83
95a -7.1720 112a 0.7023 1.15
95a -7.1720 115a 0.9317 3.98
95a -7.1720 117a 1.0389 1.1

190 singlet∆E (eV): 7.75Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3184 108a 0.1129 7.49
97a -6.7137 116a 0.9809 1
97a -6.7137 119a 1.2813 4.6
97a -6.7137 120a 1.3100 1.7
97a -6.7137 121a 1.5890 1.46
97a -6.7137 122a 1.7384 2.01
97a -6.7137 123a 1.8130 11.7
97a -6.7137 124a 1.9137 4.7
97a -6.7137 129a 2.3122 1.98
98a -6.6992 119a 1.2813 4.2

191 singlet∆E (eV): 7.76Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 113a 0.7829 3.88
93a -7.5204 114a 0.7934 1.23
94a -7.3943 112a 0.7023 3.57
94a -7.3943 115a 0.9317 11.54
94a -7.3943 116a 0.9809 2.41
94a -7.3943 117a 1.0389 1.03
95a -7.1720 112a 0.7023 1.06
95a -7.1720 115a 0.9317 9.44
95a -7.1720 116a 0.9809 8.78
95a -7.1720 117a 1.0389 3.87

192 singlet∆E (eV): 7.78Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6181 101a -1.1098 48.79
88a -9.6181 102a -0.8966 1.35
88a -9.6181 106a -0.1633 10.51
88a -9.6181 107a -0.0798 16.56
89a -8.5568 107a -0.0798 1.42
92a -8.3184 108a 0.1129 2.38
99a -6.5553 124a 1.9137 7.08

193 singlet∆E (eV): 7.79Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6181 101a -1.1098 7.53
88a -9.6181 106a -0.1633 1.59
88a -9.6181 107a -0.0798 2.4
92a -8.3184 108a 0.1129 6.03
94a -7.3943 115a 0.9317 1
95a -7.1720 117a 1.0389 1.31
96a -6.9329 118a 1.2354 1.07
96a -6.9329 119a 1.2813 3.3
96a -6.9329 120a 1.3100 2.23
96a -6.9329 121a 1.5890 1.33

194 singlet∆E (eV): 7.80Osc. strength : 4.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3184 106a -0.1633 1.62
92a -8.3184 107a -0.0798 1.12
92a -8.3184 108a 0.1129 65.79
92a -8.3184 111a 0.6468 1.33
97a -6.7137 121a 1.5890 1.39
97a -6.7137 123a 1.8130 1.15
98a -6.6992 123a 1.8130 1.55
99a -6.5553 124a 1.9137 7.24
100a -6.1279 130a 2.3456 1.43

195 singlet∆E (eV): 7.80Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3184 108a 0.1129 1.99
94a -7.3943 115a 0.9317 4.97
95a -7.1720 115a 0.9317 1.03
95a -7.1720 118a 1.2354 1.61
96a -6.9329 121a 1.5890 3
96a -6.9329 122a 1.7384 1.27
97a -6.7137 121a 1.5890 1.99
99a -6.5553 123a 1.8130 8.27
99a -6.5553 124a 1.9137 12.31
99a -6.5553 125a 1.9918 3.1

196 singlet∆E (eV): 7.82Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 113a 0.7829 3.44
94a -7.3943 115a 0.9317 5.6
94a -7.3943 116a 0.9809 1.98
94a -7.3943 117a 1.0389 1.07
95a -7.1720 115a 0.9317 2.92
95a -7.1720 118a 1.2354 15.23
95a -7.1720 120a 1.3100 3.17
96a -6.9329 118a 1.2354 1.47
96a -6.9329 119a 1.2813 1.09
96a -6.9329 120a 1.3100 1.48

197 singlet∆E (eV): 7.85Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.3943 113a 0.7829 2.98
94a -7.3943 116a 0.9809 2.42
94a -7.3943 117a 1.0389 2.92
95a -7.1720 115a 0.9317 1.98
95a -7.1720 118a 1.2354 9.18
95a -7.1720 119a 1.2813 2.78
95a -7.1720 120a 1.3100 2.34
96a -6.9329 121a 1.5890 9.09
96a -6.9329 122a 1.7384 1.31
97a -6.7137 121a 1.5890 4.74

198 singlet∆E (eV): 7.85Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 108a 0.1129 6.02
91a -8.4005 108a 0.1129 2.55
94a -7.3943 116a 0.9809 2.34
95a -7.1720 120a 1.3100 1.08
96a -6.9329 120a 1.3100 1.57
96a -6.9329 122a 1.7384 1.14
97a -6.7137 119a 1.2813 1.42
97a -6.7137 120a 1.3100 5.55
97a -6.7137 121a 1.5890 1.34
97a -6.7137 122a 1.7384 19.71

199 singlet∆E (eV): 7.86Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4047 108a 0.1129 2.96
91a -8.4005 108a 0.1129 1.32
94a -7.3943 113a 0.7829 1.69
94a -7.3943 116a 0.9809 14.06
95a -7.1720 115a 0.9317 1.78
95a -7.1720 116a 0.9809 2.25
95a -7.1720 118a 1.2354 4.26
96a -6.9329 121a 1.5890 3.38
97a -6.7137 118a 1.2354 1.11
97a -6.7137 121a 1.5890 2.07

200 singlet∆E (eV): 7.87Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5204 116a 0.9809 2.05
94a -7.3943 112a 0.7023 1.1
94a -7.3943 114a 0.7934 1.37
94a -7.3943 115a 0.9317 21.09
94a -7.3943 116a 0.9809 20.75
94a -7.3943 117a 1.0389 1.78
95a -7.1720 113a 0.7829 1.19
95a -7.1720 115a 0.9317 1.35
95a -7.1720 116a 0.9809 5.72
95a -7.1720 117a 1.0389 1.16

Final results

Total Energy -1953.3828641 Eh
Final Single Point Energy -1953.28904645
CPCM Dielectric -0.0729929 Eh
Nuclear Repulsion 2659.46645509 Eh

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