GENERAL INFO

Title: /Principal_dataset/3c 3c-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328858
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 1.665884
S2 C20 1.665679
F3 C11 1.349007
N4 C23 1.326669
N4 H29 1.008146
N4 H30 1.023388
N5 C17 1.331680
N5 H31 1.018085
N5 H32 1.008918
O6 C26 1.242404
O7 C16 1.241556
C8 C12 1.522514
C8 C15 1.511451
C8 H35 1.094848
C8 C25 1.507128
C9 C10 1.389116
C9 H36 1.083763
C9 C11 1.376993
C10 C12 1.389030
C10 H37 1.083411
C11 C13 1.380387
C12 C14 1.393317
C13 C14 1.384424
C13 H38 1.083800
C14 H39 1.084633
C15 C16 1.411851
C15 C17 1.386753
C16 N18 1.392283
C17 N19 1.369697
N18 H34 1.012186
N18 C20 1.343792
N19 C20 1.351919
N19 H28 1.012073
N21 C23 1.371722
N21 C22 1.351514
N21 H27 1.012602
C22 N24 1.345205
C23 C25 1.385853
N24 C26 1.391134
N24 H33 1.012254
C25 C26 1.413294

Solvation input

CPCM Dielectric -0.07049816Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
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 -1953.39201847 Eh
Nuclear Repulsion 2658.58418962 Eh
Electronic Energy -4611.97620809 Eh
One Electron Energy -7964.59697109 Eh
Two Electron Energy 3352.62076300 Eh
Potential Energy -3899.53698593 Eh
Kinetic Energy 1946.14496747 Eh
Virial Ratio 2.00372380

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.77327 0.38100 -0.39228
y -3.00257 2.23097 -0.77160
z 0.88230 -0.93836 -0.05606
μ [Debye] 2.20477

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 -71.786852 0.00 0 0.0000
1 singlet -71.635642 4.11 33187 301.330 7.57E-04 8.64E-02 -1.44E-03 6.81E-03 8.66E-02
2 singlet -71.635506 4.12 33216 301.059 1.39E-04 2.37E-02 -2.82E-02 -4.64E-03 3.71E-02
3 singlet -71.630435 4.26 34329 291.300 4.65E-01 2.05 -4.45E-01 -1.99E-01 2.11
4 singlet -71.620749 4.52 36455 274.312 1.93E-02 1.65E-01 2.96E-01 2.43E-01 4.18E-01
5 singlet -71.617375 4.61 37196 268.851 6.01E-02 1.58E-01 4.32E-01 5.65E-01 7.29E-01
6 singlet -71.611179 4.78 38555 259.369 9.71E-02 -1.45E-01 6.79E-01 -5.89E-01 9.10E-01
7 singlet -71.609277 4.83 38973 256.591 2.38E-01 -4.36E-01 -9.65E-01 -9.42E-01 1.41
8 singlet -71.606480 4.91 39587 252.612 1.00E-01 8.27E-01 1.85E-01 -3.38E-01 9.13E-01
9 singlet -71.604773 4.95 39962 250.243 9.75E-02 -6.74E-01 5.89E-01 -5.57E-03 8.96E-01
10 singlet -71.603005 5.00 40350 247.837 1.18E-01 9.69E-01 -1.22E-01 -8.51E-02 9.81E-01
11 singlet -71.601008 5.06 40788 245.174 2.70E-02 -4.22E-01 1.99E-01 3.00E-03 4.67E-01
12 singlet -71.599766 5.09 41060 243.546 7.05E-04 -1.00E-02 -7.03E-02 -2.47E-02 7.52E-02
13 singlet -71.598349 5.13 41371 241.715 1.55E-02 1.27E-01 1.08E-01 3.09E-01 3.52E-01
14 singlet -71.598011 5.14 41445 241.283 1.22E-02 3.05E-01 -6.66E-02 -1.37E-03 3.12E-01
15 singlet -71.597657 5.15 41523 240.832 3.08E-04 4.26E-02 -1.70E-02 -1.83E-02 4.94E-02
16 singlet -71.594969 5.22 42113 237.458 5.98E-04 3.85E-03 -8.80E-04 6.82E-02 6.84E-02
17 singlet -71.593451 5.26 42446 235.594 1.14E-02 -2.74E-01 6.85E-02 -9.21E-02 2.97E-01
18 singlet -71.593124 5.27 42518 235.196 6.42E-03 -1.76E-01 1.22E-01 6.05E-02 2.22E-01
19 singlet -71.592321 5.29 42694 234.226 2.54E-02 -4.08E-01 1.70E-01 1.37E-02 4.42E-01
20 singlet -71.591004 5.33 42983 232.651 4.63E-02 5.79E-01 -4.80E-02 -1.28E-01 5.95E-01
21 singlet -71.589445 5.37 43326 230.813 2.81E-01 -1.35 5.30E-01 1.46E-01 1.46
22 singlet -71.588456 5.40 43543 229.663 1.74E-02 2.35E-01 1.67E-01 2.20E-01 3.63E-01
23 singlet -71.588306 5.40 43576 229.488 2.21E-02 1.58E-01 -3.00E-01 -2.28E-01 4.09E-01
24 singlet -71.585055 5.49 44289 225.791 6.94E-03 -1.38E-01 -8.89E-02 -1.56E-01 2.27E-01
25 singlet -71.584253 5.51 44465 224.898 9.49E-02 2.87E-01 4.49E-01 6.46E-01 8.38E-01
26 singlet -71.582860 5.55 44771 223.362 8.24E-04 4.19E-03 -6.36E-02 -4.46E-02 7.78E-02
27 singlet -71.581878 5.58 44986 222.292 5.52E-03 -9.64E-02 1.10E-02 1.76E-01 2.01E-01
28 singlet -71.579787 5.63 45445 220.047 6.85E-03 8.42E-02 2.06E-01 -9.09E-03 2.22E-01
29 singlet -71.579472 5.64 45514 219.713 9.65E-02 -7.30E-02 -6.23E-01 5.51E-01 8.35E-01
30 singlet -71.578682 5.66 45688 218.879 2.20E-02 1.30E-01 -2.75E-01 2.56E-01 3.98E-01
31 singlet -71.578302 5.67 45771 218.480 8.40E-03 -2.40E-01 4.70E-02 -2.27E-02 2.45E-01
32 singlet -71.577114 5.71 46032 217.243 2.16E-02 -3.21E-02 3.81E-01 9.39E-02 3.93E-01
33 singlet -71.575635 5.75 46356 215.722 2.45E-02 1.10E-01 -2.85E-01 -2.84E-01 4.17E-01
34 singlet -71.574985 5.77 46499 215.059 5.99E-03 2.05E-01 3.54E-03 -1.18E-02 2.06E-01
35 singlet -71.574779 5.77 46544 214.851 1.29E-02 2.50E-01 1.21E-02 1.69E-01 3.02E-01
36 singlet -71.573680 5.80 46786 213.743 1.02E-02 -1.68E-01 -8.94E-02 1.88E-01 2.68E-01
37 singlet -71.573317 5.81 46865 213.380 3.75E-03 -1.26E-01 7.28E-02 -7.09E-02 1.62E-01
38 singlet -71.572875 5.82 46962 212.939 3.26E-03 -9.17E-02 1.18E-01 2.01E-02 1.51E-01
39 singlet -71.572476 5.83 47050 212.543 3.49E-02 4.83E-01 -1.02E-01 -1.00E-02 4.94E-01
40 singlet -71.572003 5.85 47154 212.075 2.97E-03 -1.43E-01 -5.57E-03 -1.53E-02 1.44E-01
41 singlet -71.569593 5.91 47683 209.722 1.70E-03 -6.05E-02 -1.09E-02 8.95E-02 1.08E-01
42 singlet -71.568576 5.94 47906 208.745 1.18E-01 -2.67E-01 -7.02E-01 4.96E-01 9.00E-01
43 singlet -71.568094 5.95 48012 208.285 3.44E-03 -3.62E-02 -1.42E-01 -4.48E-02 1.53E-01
44 singlet -71.567521 5.97 48137 207.741 6.86E-02 1.46E-01 5.76E-01 -3.39E-01 6.85E-01
45 singlet -71.567148 5.98 48219 207.389 4.43E-02 -5.19E-02 3.89E-01 -3.85E-01 5.50E-01
46 singlet -71.565212 6.03 48644 205.577 4.06E-03 8.38E-02 -1.25E-01 -6.94E-02 1.65E-01
47 singlet -71.564978 6.04 48695 205.360 7.28E-03 -5.90E-02 -1.79E-01 1.16E-01 2.21E-01
48 singlet -71.563734 6.07 48968 204.215 4.13E-03 -2.69E-02 4.51E-02 1.58E-01 1.66E-01
49 singlet -71.563355 6.08 49052 203.869 1.65E-02 -1.82E-01 -6.70E-02 2.70E-01 3.33E-01
50 singlet -71.562975 6.09 49135 203.523 1.40E-02 8.85E-03 -2.66E-01 1.53E-01 3.07E-01
51 singlet -71.562756 6.10 49183 203.324 1.66E-03 3.16E-02 -4.29E-02 9.11E-02 1.05E-01
52 singlet -71.561830 6.12 49386 202.488 3.14E-03 5.38E-02 1.33E-01 1.61E-02 1.44E-01
53 singlet -71.561421 6.13 49476 202.120 1.68E-02 2.00E-02 -7.50E-02 -3.25E-01 3.34E-01
54 singlet -71.560310 6.16 49720 201.129 3.38E-03 8.24E-02 1.21E-01 -2.75E-02 1.49E-01
55 singlet -71.559531 6.19 49891 200.439 2.03E-02 -1.57E-01 -2.03E-01 -2.61E-01 3.66E-01
56 singlet -71.558895 6.20 50031 199.880 6.04E-03 -3.82E-02 1.93E-01 -3.04E-02 1.99E-01
57 singlet -71.558848 6.20 50041 199.839 3.54E-03 4.37E-02 -1.06E-01 -9.99E-02 1.52E-01
58 singlet -71.558443 6.22 50130 199.485 1.47E-02 -2.00E-01 -1.25E-01 -2.02E-01 3.10E-01
59 singlet -71.557435 6.24 50351 198.608 5.74E-03 -5.10E-04 -2.26E-02 1.92E-01 1.93E-01
60 singlet -71.557158 6.25 50412 198.369 1.97E-02 4.47E-02 2.86E-01 -2.11E-01 3.59E-01
61 singlet -71.556773 6.26 50496 198.037 1.71E-02 -2.24E-01 2.15E-01 1.22E-01 3.34E-01
62 singlet -71.556182 6.28 50626 197.529 7.87E-03 -2.10E-01 3.69E-02 -7.27E-02 2.26E-01
63 singlet -71.555932 6.28 50681 197.316 2.08E-02 -1.86E-01 -3.09E-01 -7.04E-02 3.67E-01
64 singlet -71.555667 6.29 50739 197.090 4.58E-03 -6.70E-02 1.51E-01 4.67E-02 1.72E-01
65 singlet -71.554855 6.31 50917 196.399 3.07E-03 9.76E-02 -9.46E-03 -1.01E-01 1.41E-01
66 singlet -71.554687 6.32 50954 196.258 3.42E-03 -1.00E-01 1.00E-01 4.51E-02 1.48E-01
67 singlet -71.554236 6.33 51053 195.877 2.04E-02 1.69E-02 -2.56E-01 -2.56E-01 3.62E-01
68 singlet -71.554065 6.33 51091 195.733 1.37E-02 -9.82E-02 -1.89E-01 -2.07E-01 2.97E-01
69 singlet -71.552642 6.37 51403 194.544 4.87E-04 -1.62E-02 3.27E-02 4.22E-02 5.58E-02
70 singlet -71.552441 6.38 51447 194.377 1.32E-02 2.39E-01 1.34E-01 -9.86E-02 2.91E-01
71 singlet -71.552252 6.38 51488 194.220 1.22E-03 1.79E-02 -6.10E-02 -6.13E-02 8.83E-02
72 singlet -71.552003 6.39 51543 194.015 8.39E-03 -3.60E-02 7.33E-02 2.16E-01 2.31E-01
73 singlet -71.550793 6.42 51809 193.020 1.58E-03 8.16E-02 -2.74E-02 5.18E-02 1.00E-01
74 singlet -71.550246 6.44 51929 192.574 3.83E-03 -1.43E-01 6.07E-02 -1.17E-02 1.56E-01
75 singlet -71.549973 6.45 51989 192.351 3.30E-03 -6.86E-02 -1.04E-03 -1.27E-01 1.44E-01
76 singlet -71.549770 6.45 52033 192.187 5.65E-03 1.34E-01 -1.11E-01 7.10E-02 1.89E-01
77 singlet -71.549500 6.46 52092 191.968 5.36E-03 -1.37E-02 -1.23E-01 -1.36E-01 1.84E-01
78 singlet -71.548088 6.50 52402 190.833 4.76E-03 3.96E-02 1.29E-02 1.67E-01 1.72E-01
79 singlet -71.546723 6.53 52702 189.749 8.81E-04 6.84E-02 -1.60E-02 2.37E-02 7.41E-02
80 singlet -71.546331 6.54 52788 189.439 4.47E-04 -2.69E-02 2.09E-02 4.03E-02 5.28E-02
81 singlet -71.545819 6.56 52900 189.037 1.64E-03 -8.45E-02 2.81E-02 4.80E-02 1.01E-01
82 singlet -71.544863 6.58 53110 188.290 1.02E-02 5.08E-02 -2.45E-01 2.38E-02 2.51E-01
83 singlet -71.543853 6.61 53332 187.507 2.38E-03 -7.43E-02 -2.23E-02 -9.33E-02 1.21E-01
84 singlet -71.542891 6.64 53543 186.768 5.55E-02 3.91E-01 3.91E-01 -1.86E-01 5.84E-01
85 singlet -71.542398 6.65 53651 186.391 1.85E-02 9.05E-02 3.12E-02 3.23E-01 3.37E-01
86 singlet -71.542198 6.66 53695 186.239 3.17E-04 1.58E-02 -3.50E-02 2.16E-02 4.40E-02
87 singlet -71.541663 6.67 53813 185.832 5.99E-02 -2.13E-01 5.11E-01 -2.44E-01 6.05E-01
88 singlet -71.540251 6.71 54122 184.768 4.03E-02 -2.09E-01 4.48E-01 2.40E-02 4.95E-01
89 singlet -71.539806 6.72 54220 184.436 2.52E-02 5.66E-03 -3.36E-01 1.98E-01 3.91E-01
90 singlet -71.539545 6.73 54277 184.241 5.25E-03 -7.63E-02 1.44E-01 -7.24E-02 1.78E-01
91 singlet -71.539064 6.74 54383 183.883 8.04E-02 -1.04E-02 6.19E-01 -3.21E-01 6.98E-01
92 singlet -71.538434 6.76 54521 183.417 5.43E-01 4.40E-01 -1.39 1.06 1.81
93 singlet -71.537687 6.78 54685 182.867 1.68E-01 -4.05E-01 -8.32E-01 3.99E-01 1.00
94 singlet -71.537408 6.79 54746 182.662 4.38E-02 4.73E-01 1.39E-01 -1.43E-01 5.13E-01
95 singlet -71.537041 6.80 54827 182.394 1.26E-02 -1.80E-01 1.25E-01 1.66E-01 2.75E-01
96 singlet -71.536413 6.81 54965 181.937 4.16E-02 2.52E-01 3.83E-01 -1.98E-01 4.99E-01
97 singlet -71.536084 6.82 55037 181.698 1.02E-01 -7.61E-01 7.73E-02 1.56E-01 7.81E-01
98 singlet -71.535649 6.84 55132 181.383 3.47E-02 -3.41E-01 -9.15E-02 2.87E-01 4.55E-01
99 singlet -71.535444 6.84 55177 181.235 6.39E-02 5.61E-01 5.53E-02 -2.51E-01 6.17E-01
100 singlet -71.535351 6.84 55198 181.169 4.57E-02 -3.15E-01 4.11E-01 -6.53E-02 5.22E-01
101 singlet -71.534945 6.85 55287 180.876 8.17E-02 -5.47E-01 3.64E-01 -2.33E-01 6.97E-01
102 singlet -71.534801 6.86 55318 180.773 1.31E-02 -8.89E-02 -2.21E-01 1.46E-01 2.80E-01
103 singlet -71.534517 6.87 55381 180.570 2.90E-03 -2.06E-02 9.31E-02 9.04E-02 1.31E-01
104 singlet -71.534221 6.87 55446 180.358 1.25E-02 2.62E-01 -5.30E-02 -5.31E-02 2.72E-01
105 singlet -71.533971 6.88 55501 180.180 4.53E-02 -5.87E-02 3.40E-01 -3.87E-01 5.18E-01
106 singlet -71.533741 6.89 55551 180.016 6.86E-03 -1.66E-02 1.47E-01 1.36E-01 2.01E-01
107 singlet -71.533338 6.90 55640 179.730 4.92E-02 -5.39E-01 3.05E-03 -1.95E-02 5.39E-01
108 singlet -71.532540 6.92 55815 179.166 1.43E-01 4.47E-01 3.41E-01 -7.29E-01 9.21E-01
109 singlet -71.532257 6.93 55877 178.967 2.80E-02 3.72E-01 -1.57E-01 4.02E-02 4.06E-01
110 singlet -71.532100 6.93 55911 178.856 3.31E-02 1.56E-01 3.91E-01 1.33E-01 4.42E-01
111 singlet -71.531804 6.94 55976 178.649 2.78E-01 -6.04E-01 -9.00E-01 6.77E-01 1.27
112 singlet -71.531262 6.95 56095 178.270 1.00E-02 -1.47E-01 -1.57E-01 -1.12E-01 2.43E-01
113 singlet -71.531218 6.96 56105 178.240 5.64E-03 3.62E-02 -3.19E-02 1.75E-01 1.82E-01
114 singlet -71.530290 6.98 56309 177.594 2.58E-02 3.88E-01 -1.73E-02 1.10E-02 3.88E-01
115 singlet -71.530155 6.98 56338 177.501 1.34E-01 2.05E-01 8.42E-01 1.81E-01 8.85E-01
116 singlet -71.529644 7.00 56450 177.149 4.16E-02 9.58E-02 -4.39E-01 2.00E-01 4.92E-01
117 singlet -71.529350 7.01 56515 176.946 1.75E-02 -5.00E-02 -2.76E-01 -1.53E-01 3.19E-01
118 singlet -71.529043 7.02 56582 176.736 1.29E-02 -8.25E-02 -2.34E-01 -1.14E-01 2.74E-01
119 singlet -71.528960 7.02 56601 176.679 3.50E-01 4.16E-01 1.11 7.82E-01 1.42
120 singlet -71.528251 7.04 56756 176.195 1.17E-02 -4.45E-02 2.56E-01 -1.13E-02 2.60E-01
121 singlet -71.528030 7.04 56805 176.044 4.64E-03 -4.72E-02 8.76E-02 1.30E-01 1.64E-01
122 singlet -71.527463 7.06 56929 175.659 1.05E-02 -2.82E-02 -1.14E-02 2.45E-01 2.47E-01
123 singlet -71.526941 7.07 57044 175.306 5.46E-02 9.23E-02 5.13E-01 2.08E-01 5.61E-01
124 singlet -71.526538 7.08 57132 175.035 1.61E-01 -3.12E-01 -7.15E-01 -5.65E-01 9.63E-01
125 singlet -71.525878 7.10 57277 174.592 1.80E-02 2.90E-01 -8.26E-02 -1.10E-01 3.21E-01
126 singlet -71.525859 7.10 57281 174.580 5.28E-02 3.22E-01 -2.46E-01 -3.72E-01 5.51E-01
127 singlet -71.525533 7.11 57353 174.362 6.03E-02 -2.47E-02 4.27E-01 4.04E-01 5.88E-01
128 singlet -71.525217 7.12 57422 174.151 5.73E-02 2.18E-01 5.28E-01 4.71E-02 5.73E-01
129 singlet -71.524661 7.13 57544 173.782 1.48E-02 9.86E-02 -2.74E-01 3.65E-03 2.91E-01
130 singlet -71.523365 7.17 57828 172.927 9.52E-03 -2.09E-01 -7.08E-02 7.30E-02 2.32E-01
131 singlet -71.522684 7.19 57978 172.481 6.26E-03 -1.71E-01 6.94E-02 -3.84E-02 1.88E-01
132 singlet -71.521894 7.21 58151 171.967 8.23E-03 -2.05E-01 2.09E-02 -6.37E-02 2.15E-01
133 singlet -71.521640 7.22 58207 171.802 3.69E-02 3.67E-01 -2.59E-01 8.23E-02 4.57E-01
134 singlet -71.521236 7.23 58296 171.541 3.17E-02 -2.68E-01 1.98E-01 2.60E-01 4.23E-01
135 singlet -71.520969 7.23 58354 171.369 3.13E-02 -3.99E-01 7.38E-02 1.08E-01 4.20E-01
136 singlet -71.520421 7.25 58475 171.016 3.73E-03 -6.98E-02 1.24E-01 -2.40E-02 1.44E-01
137 singlet -71.519603 7.27 58654 170.493 4.76E-03 -2.44E-02 -1.58E-01 -3.17E-02 1.63E-01
138 singlet -71.519298 7.28 58721 170.298 4.75E-03 9.75E-02 -2.27E-02 -1.28E-01 1.63E-01
139 singlet -71.518892 7.29 58810 170.041 7.13E-03 -1.01E-01 1.66E-01 -4.39E-02 1.99E-01
140 singlet -71.518561 7.30 58883 169.831 3.40E-02 -2.97E-01 2.70E-01 -1.69E-01 4.36E-01
141 singlet -71.518328 7.31 58934 169.684 4.13E-03 -1.19E-01 8.24E-02 -4.55E-02 1.52E-01
142 singlet -71.518204 7.31 58961 169.605 6.86E-03 7.83E-03 1.25E-01 -1.50E-01 1.95E-01
143 singlet -71.517786 7.32 59053 169.341 7.95E-03 7.38E-02 -1.43E-01 1.35E-01 2.10E-01
144 singlet -71.517670 7.32 59078 169.269 2.57E-03 -2.21E-02 -9.34E-02 7.17E-02 1.19E-01
145 singlet -71.517254 7.34 59170 169.008 5.95E-03 -1.52E-02 5.47E-02 -1.72E-01 1.82E-01
146 singlet -71.516804 7.35 59268 168.726 1.00E-02 2.20E-01 7.01E-02 -5.19E-02 2.36E-01
147 singlet -71.516446 7.36 59347 168.502 1.37E-02 8.33E-02 2.55E-01 6.15E-02 2.75E-01
148 singlet -71.516320 7.36 59375 168.424 1.08E-02 -1.85E-01 -5.19E-02 1.50E-01 2.44E-01
149 singlet -71.516089 7.37 59425 168.280 1.25E-02 2.45E-01 8.78E-03 -9.52E-02 2.63E-01
150 singlet -71.515989 7.37 59447 168.218 2.60E-02 -3.79E-01 -1.76E-02 -1.50E-02 3.80E-01
151 singlet -71.515253 7.39 59609 167.762 5.48E-03 -9.28E-03 -8.77E-02 1.50E-01 1.74E-01
152 singlet -71.515224 7.39 59615 167.744 3.34E-03 -9.68E-02 -3.16E-02 9.00E-02 1.35E-01
153 singlet -71.514661 7.41 59739 167.397 1.83E-02 3.04E-01 -7.60E-02 5.28E-02 3.18E-01
154 singlet -71.514449 7.41 59785 167.267 5.11E-02 4.90E-01 -2.22E-02 -2.00E-01 5.30E-01
155 singlet -71.513847 7.43 59917 166.899 4.55E-03 -1.41E-01 6.97E-02 -1.43E-02 1.58E-01
156 singlet -71.513748 7.43 59939 166.838 2.91E-02 1.69E-01 -3.59E-01 -3.92E-02 3.99E-01
157 singlet -71.513381 7.44 60020 166.614 8.52E-03 2.94E-02 1.25E-01 -1.73E-01 2.16E-01
158 singlet -71.513153 7.45 60070 166.475 6.02E-02 3.72E-01 4.09E-01 1.53E-01 5.74E-01
159 singlet -71.513018 7.45 60099 166.393 7.69E-02 2.78E-01 5.63E-01 -1.62E-01 6.49E-01
160 singlet -71.512809 7.46 60145 166.266 5.05E-03 5.51E-03 1.61E-01 4.01E-02 1.66E-01
161 singlet -71.512637 7.46 60183 166.162 1.71E-03 5.08E-02 -6.98E-02 -4.35E-02 9.67E-02
162 singlet -71.512419 7.47 60231 166.030 1.13E-02 -1.60E-02 -2.36E-01 7.86E-02 2.49E-01
163 singlet -71.512214 7.47 60276 165.906 3.56E-02 -1.73E-01 -4.01E-01 5.49E-02 4.41E-01
164 singlet -71.511916 7.48 60341 165.726 5.29E-02 4.08E-02 -5.13E-01 -1.54E-01 5.37E-01
165 singlet -71.511442 7.49 60445 165.441 5.16E-03 1.52E-02 1.61E-01 -4.34E-02 1.67E-01
166 singlet -71.511361 7.50 60463 165.392 1.77E-02 -3.06E-02 2.25E-01 2.12E-01 3.11E-01
167 singlet -71.511213 7.50 60496 165.303 3.08E-02 3.71E-01 -1.10E-01 -1.32E-01 4.09E-01
168 singlet -71.510782 7.51 60590 165.045 1.14E-02 2.44E-02 -2.46E-01 -3.03E-02 2.49E-01
169 singlet -71.510601 7.52 60630 164.937 1.17E-02 -6.53E-02 -2.16E-01 -1.10E-01 2.52E-01
170 singlet -71.510522 7.52 60647 164.890 1.59E-02 -1.30E-01 -2.41E-01 1.06E-01 2.94E-01
171 singlet -71.510052 7.53 60750 164.610 3.83E-03 1.16E-01 5.55E-02 6.38E-02 1.44E-01
172 singlet -71.509229 7.55 60931 164.122 3.36E-02 -3.43E-02 3.31E-01 2.65E-01 4.26E-01
173 singlet -71.509154 7.56 60947 164.078 4.17E-02 -4.83E-02 3.77E-01 2.84E-01 4.75E-01
174 singlet -71.508634 7.57 61062 163.771 2.05E-02 -2.06E-01 -2.08E-01 -1.56E-01 3.32E-01
175 singlet -71.508465 7.58 61099 163.672 2.29E-02 -3.17E-01 4.88E-02 -1.43E-01 3.51E-01
176 singlet -71.507956 7.59 61210 163.373 6.60E-02 5.79E-01 -1.32E-01 -3.97E-02 5.95E-01
177 singlet -71.507415 7.60 61329 163.057 1.43E-02 4.58E-02 -2.62E-01 7.53E-02 2.77E-01
178 singlet -71.507317 7.61 61350 163.000 2.63E-04 5.10E-03 -9.16E-03 3.60E-02 3.75E-02
179 singlet -71.507152 7.61 61387 162.904 1.33E-02 3.17E-02 2.57E-01 -6.55E-02 2.67E-01
180 singlet -71.506380 7.63 61556 162.455 1.10E-02 2.40E-01 -1.46E-02 3.61E-02 2.43E-01
181 singlet -71.506139 7.64 61609 162.315 4.64E-03 9.94E-02 -7.45E-02 9.67E-02 1.57E-01
182 singlet -71.505423 7.66 61766 161.902 3.30E-02 -4.04E-01 6.93E-02 8.86E-02 4.19E-01
183 singlet -71.504872 7.67 61887 161.586 7.02E-03 7.78E-02 -1.74E-01 2.84E-02 1.93E-01
184 singlet -71.504536 7.68 61961 161.394 1.65E-02 -2.59E-01 -1.28E-01 -6.30E-02 2.96E-01
185 singlet -71.504310 7.69 62010 161.265 1.87E-02 2.29E-01 -2.12E-01 -4.29E-02 3.15E-01
186 singlet -71.504019 7.70 62074 161.099 3.74E-03 6.74E-02 -1.22E-01 1.76E-02 1.40E-01
187 singlet -71.503564 7.71 62174 160.840 7.66E-03 1.71E-01 -7.01E-02 -7.86E-02 2.01E-01
188 singlet -71.502971 7.72 62304 160.504 1.83E-02 1.22E-01 2.79E-01 6.12E-02 3.11E-01
189 singlet -71.502704 7.73 62363 160.353 6.15E-03 -4.27E-02 4.98E-02 -1.67E-01 1.80E-01
190 singlet -71.502057 7.75 62505 159.989 4.14E-03 -3.79E-02 1.34E-01 -4.90E-02 1.47E-01
191 singlet -71.501621 7.76 62601 159.744 2.08E-02 2.92E-01 1.00E-01 -1.19E-01 3.31E-01
192 singlet -71.501000 7.78 62737 159.397 3.55E-03 1.15E-01 -6.76E-02 -2.88E-02 1.36E-01
193 singlet -71.500590 7.79 62827 159.169 1.02E-02 -9.81E-02 2.02E-01 -5.62E-02 2.32E-01
194 singlet -71.500399 7.79 62869 159.063 1.39E-03 -1.06E-02 7.54E-02 -3.86E-02 8.54E-02
195 singlet -71.500150 7.80 62923 158.925 1.58E-03 2.40E-03 -8.21E-02 3.91E-02 9.10E-02
196 singlet -71.499462 7.82 63074 158.544 1.29E-03 -7.88E-02 -7.74E-03 2.21E-02 8.22E-02
197 singlet -71.498492 7.85 63287 158.011 1.45E-02 -2.43E-01 7.69E-02 1.02E-01 2.75E-01
198 singlet -71.498355 7.85 63318 157.936 3.56E-03 3.39E-02 -5.45E-02 1.20E-01 1.36E-01
199 singlet -71.498003 7.86 63395 157.743 1.76E-02 -1.82E-01 1.08E-01 2.15E-01 3.02E-01
200 singlet -71.497585 7.87 63486 157.516 9.88E-04 4.10E-03 -7.07E-02 -1.01E-02 7.16E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.11Osc. strength : 7.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7161 102a -0.9046 35.08
97a -6.7161 103a -0.7276 2.16
98a -6.7014 101a -1.1202 54.38
98a -6.7014 102a -0.9046 2.73
99a -6.5605 101a -1.1202 3.07

2 singlet∆E (eV): 4.12Osc. strength : 1.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7161 101a -1.1202 56.67
97a -6.7161 102a -0.9046 1.14
98a -6.7014 102a -0.9046 34.55
98a -6.7014 103a -0.7276 2.1
99a -6.5605 102a -0.9046 1.96

3 singlet∆E (eV): 4.26Osc. strength : 4.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.1279 101a -1.1202 96.26

4 singlet∆E (eV): 4.52Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5605 101a -1.1202 1.01
100a -6.1279 102a -0.9046 33.6
100a -6.1279 103a -0.7276 60.06

5 singlet∆E (eV): 4.61Osc. strength : 6.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.1279 102a -0.9046 60.99
100a -6.1279 103a -0.7276 33.95

6 singlet∆E (eV): 4.78Osc. strength : 9.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.5
94a -7.4051 103a -0.7276 2.19
99a -6.5605 103a -0.7276 1.35
100a -6.1279 104a -0.5453 88.11

7 singlet∆E (eV): 4.83Osc. strength : 2.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 101a -1.1202 1.26
98a -6.7014 101a -1.1202 2.46
99a -6.5605 101a -1.1202 88.35
100a -6.1279 102a -0.9046 1.54

8 singlet∆E (eV): 4.91Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1717 104a -0.5453 2.12
99a -6.5605 102a -0.9046 39.09
99a -6.5605 103a -0.7276 50.1
100a -6.1279 105a -0.3650 1.6

9 singlet∆E (eV): 4.95Osc. strength : 9.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5605 102a -0.9046 14.01
99a -6.5605 103a -0.7276 2.25
100a -6.1279 104a -0.5453 2.48
100a -6.1279 105a -0.3650 76.01

10 singlet∆E (eV): 5.00Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7161 103a -0.7276 4.34
97a -6.7161 104a -0.5453 1.88
98a -6.7014 102a -0.9046 2.4
98a -6.7014 103a -0.7276 4.43
99a -6.5605 102a -0.9046 33.36
99a -6.5605 103a -0.7276 30.24
99a -6.5605 104a -0.5453 2.72
100a -6.1279 105a -0.3650 12.73

11 singlet∆E (eV): 5.06Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7161 102a -0.9046 2.66
97a -6.7161 103a -0.7276 39.29
97a -6.7161 104a -0.5453 2.58
97a -6.7161 105a -0.3650 1.22
98a -6.7014 103a -0.7276 17.57
98a -6.7014 104a -0.5453 5.72
98a -6.7014 105a -0.3650 1.8
99a -6.5605 102a -0.9046 4.37
99a -6.5605 103a -0.7276 7.28
99a -6.5605 104a -0.5453 7.86

12 singlet∆E (eV): 5.09Osc. strength : 7.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1717 103a -0.7276 2.06
97a -6.7161 103a -0.7276 2.78
97a -6.7161 104a -0.5453 12.03
97a -6.7161 105a -0.3650 2.27
98a -6.7014 102a -0.9046 3.9
98a -6.7014 103a -0.7276 33.06
98a -6.7014 104a -0.5453 5.35
99a -6.5605 104a -0.5453 30.63
99a -6.5605 105a -0.3650 1.91

13 singlet∆E (eV): 5.13Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 101a -1.1202 83.64
97a -6.7161 101a -1.1202 4.13
97a -6.7161 102a -0.9046 1.89
98a -6.7014 101a -1.1202 4.06

14 singlet∆E (eV): 5.14Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1717 103a -0.7276 2.26
97a -6.7161 102a -0.9046 1.59
97a -6.7161 103a -0.7276 11.57
97a -6.7161 104a -0.5453 1.41
98a -6.7014 103a -0.7276 4.58
98a -6.7014 104a -0.5453 12.47
98a -6.7014 105a -0.3650 1.7
99a -6.5605 104a -0.5453 27.97
100a -6.1279 106a -0.1714 28.11

15 singlet∆E (eV): 5.15Osc. strength : 3.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7161 103a -0.7276 4.32
98a -6.7014 103a -0.7276 2.3
98a -6.7014 104a -0.5453 5.04
99a -6.5605 104a -0.5453 12.28
99a -6.5605 105a -0.3650 1.53
99a -6.5605 108a 0.1035 1.74
100a -6.1279 106a -0.1714 64.82

16 singlet∆E (eV): 5.22Osc. strength : 5.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5605 105a -0.3650 3.23
99a -6.5605 108a 0.1035 1.77
100a -6.1279 107a -0.0848 86.58

17 singlet∆E (eV): 5.26Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7161 101a -1.1202 22.75
97a -6.7161 102a -0.9046 12.08
97a -6.7161 104a -0.5453 1.1
98a -6.7014 101a -1.1202 19.87
98a -6.7014 102a -0.9046 37.9
98a -6.7014 103a -0.7276 2.25
98a -6.7014 104a -0.5453 1.07

18 singlet∆E (eV): 5.27Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 101a -1.1202 5.82
96a -6.9355 102a -0.9046 12.99
96a -6.9355 103a -0.7276 9.17
97a -6.7161 101a -1.1202 7.87
97a -6.7161 102a -0.9046 31.63
97a -6.7161 103a -0.7276 1.92
98a -6.7014 101a -1.1202 12.53
98a -6.7014 102a -0.9046 8.98
98a -6.7014 103a -0.7276 1.12
99a -6.5605 105a -0.3650 1.5

19 singlet∆E (eV): 5.29Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 106a -0.1714 2.06
93a -7.5215 107a -0.0848 3.83
95a -7.1717 101a -1.1202 1.15
96a -6.9355 101a -1.1202 2.16
96a -6.9355 102a -0.9046 4.96
96a -6.9355 103a -0.7276 29.58
96a -6.9355 104a -0.5453 8.75
96a -6.9355 105a -0.3650 3.58
97a -6.7161 101a -1.1202 2.92
97a -6.7161 102a -0.9046 9.13

20 singlet∆E (eV): 5.33Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 106a -0.1714 1.92
93a -7.5215 107a -0.0848 3.63
95a -7.1717 101a -1.1202 3.55
96a -6.9355 102a -0.9046 21
96a -6.9355 103a -0.7276 18.58
96a -6.9355 104a -0.5453 5.53
96a -6.9355 105a -0.3650 7.48
97a -6.7161 101a -1.1202 2.21
97a -6.7161 102a -0.9046 1.44
97a -6.7161 104a -0.5453 1.22

21 singlet∆E (eV): 5.37Osc. strength : 2.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 102a -0.9046 6.67
95a -7.1717 101a -1.1202 78.91
95a -7.1717 102a -0.9046 1.02
96a -6.9355 102a -0.9046 1.42
99a -6.5605 105a -0.3650 2.33

22 singlet∆E (eV): 5.40Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 102a -0.9046 23.34
96a -6.9355 103a -0.7276 14.03
99a -6.5605 105a -0.3650 4.04
99a -6.5605 106a -0.1714 11.21
99a -6.5605 107a -0.0848 3.38
100a -6.1279 108a 0.1035 34.95

23 singlet∆E (eV): 5.40Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 102a -0.9046 28.84
96a -6.9355 103a -0.7276 15.93
99a -6.5605 105a -0.3650 1.56
99a -6.5605 106a -0.1714 8.75
99a -6.5605 107a -0.0848 3.2
100a -6.1279 108a 0.1035 31.57

24 singlet∆E (eV): 5.49Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 101a -1.1202 1.09
94a -7.4051 105a -0.3650 2.01
96a -6.9355 102a -0.9046 2.01
96a -6.9355 103a -0.7276 2.32
96a -6.9355 104a -0.5453 32.93
96a -6.9355 105a -0.3650 2.77
97a -6.7161 103a -0.7276 2.41
97a -6.7161 104a -0.5453 5.97
98a -6.7014 104a -0.5453 4.75
99a -6.5605 104a -0.5453 1.59

25 singlet∆E (eV): 5.51Osc. strength : 9.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 101a -1.1202 1.66
94a -7.4051 101a -1.1202 46.29
95a -7.1717 102a -0.9046 39.31
98a -6.7014 104a -0.5453 2.13

26 singlet∆E (eV): 5.55Osc. strength : 8.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 107a -0.0848 1.48
95a -7.1717 102a -0.9046 2.31
95a -7.1717 103a -0.7276 2.57
96a -6.9355 104a -0.5453 4.53
96a -6.9355 105a -0.3650 27.54
97a -6.7161 103a -0.7276 14.94
97a -6.7161 105a -0.3650 1.52
98a -6.7014 103a -0.7276 1.63
98a -6.7014 104a -0.5453 19.5
98a -6.7014 105a -0.3650 4.44

27 singlet∆E (eV): 5.58Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 104a -0.5453 3.5
96a -6.9355 105a -0.3650 8.89
97a -6.7161 103a -0.7276 6.17
97a -6.7161 104a -0.5453 34.17
97a -6.7161 105a -0.3650 3.54
98a -6.7014 103a -0.7276 23.98
98a -6.7014 104a -0.5453 12.95

28 singlet∆E (eV): 5.63Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 104a -0.5453 2.97
97a -6.7161 104a -0.5453 4.91
97a -6.7161 106a -0.1714 2.3
97a -6.7161 108a 0.1035 26.24
98a -6.7014 104a -0.5453 1.76
98a -6.7014 106a -0.1714 29.95
98a -6.7014 107a -0.0848 11.39
98a -6.7014 109a 0.2925 1.2
99a -6.5605 106a -0.1714 5.47

29 singlet∆E (eV): 5.64Osc. strength : 9.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 104a -0.5453 2.47
97a -6.7161 104a -0.5453 1.56
97a -6.7161 106a -0.1714 30.44
97a -6.7161 107a -0.0848 11.05
97a -6.7161 108a 0.1035 1.08
97a -6.7161 109a 0.2925 1.45
98a -6.7014 104a -0.5453 3.61
98a -6.7014 106a -0.1714 4.84
98a -6.7014 107a -0.0848 2.15
98a -6.7014 108a 0.1035 27.34

30 singlet∆E (eV): 5.66Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 101a -1.1202 5.1
95a -7.1717 102a -0.9046 3.91
95a -7.1717 103a -0.7276 6.57
96a -6.9355 103a -0.7276 1.39
96a -6.9355 104a -0.5453 12.99
96a -6.9355 105a -0.3650 2.38
97a -6.7161 103a -0.7276 4.16
97a -6.7161 104a -0.5453 21.47
97a -6.7161 106a -0.1714 6.45
97a -6.7161 107a -0.0848 2.81

31 singlet∆E (eV): 5.67Osc. strength : 8.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 101a -1.1202 1.01
94a -7.4051 101a -1.1202 22.29
94a -7.4051 102a -0.9046 1.19
95a -7.1717 101a -1.1202 1.46
95a -7.1717 102a -0.9046 30.55
95a -7.1717 103a -0.7276 14.63
96a -6.9355 104a -0.5453 8.37
96a -6.9355 105a -0.3650 4.83
97a -6.7161 104a -0.5453 3.35
98a -6.7014 104a -0.5453 1.44

32 singlet∆E (eV): 5.71Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 101a -1.1202 1.36
94a -7.4051 106a -0.1714 1.22
94a -7.4051 107a -0.0848 1.31
96a -6.9355 105a -0.3650 2.58
96a -6.9355 107a -0.0848 1.86
98a -6.7014 106a -0.1714 3.39
99a -6.5605 106a -0.1714 45.72
99a -6.5605 107a -0.0848 26.99
100a -6.1279 108a 0.1035 5.33

33 singlet∆E (eV): 5.75Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 101a -1.1202 12.91
94a -7.4051 101a -1.1202 11.42
94a -7.4051 102a -0.9046 2.79
94a -7.4051 104a -0.5453 1.3
95a -7.1717 101a -1.1202 1.5
95a -7.1717 102a -0.9046 5.46
95a -7.1717 103a -0.7276 49.79
95a -7.1717 104a -0.5453 1.42
96a -6.9355 104a -0.5453 1.86
99a -6.5605 104a -0.5453 1.59

34 singlet∆E (eV): 5.77Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 101a -1.1202 52.63
94a -7.4051 101a -1.1202 2.05
94a -7.4051 102a -0.9046 1.42
95a -7.1717 102a -0.9046 8.5
95a -7.1717 103a -0.7276 6.46
99a -6.5605 106a -0.1714 3.31
99a -6.5605 107a -0.0848 1.96
100a -6.1279 108a 0.1035 2.28
100a -6.1279 109a 0.2925 8.84
100a -6.1279 110a 0.4007 6.92

35 singlet∆E (eV): 5.77Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 101a -1.1202 17
94a -7.4051 102a -0.9046 1.97
99a -6.5605 107a -0.0848 6.72
100a -6.1279 108a 0.1035 2.14
100a -6.1279 109a 0.2925 30.07
100a -6.1279 110a 0.4007 31.36

36 singlet∆E (eV): 5.80Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 101a -1.1202 2.71
94a -7.4051 101a -1.1202 1.14
94a -7.4051 102a -0.9046 15.91
95a -7.1717 101a -1.1202 1.27
95a -7.1717 106a -0.1714 3.88
95a -7.1717 107a -0.0848 1.9
99a -6.5605 107a -0.0848 1.14
99a -6.5605 108a 0.1035 13.76
100a -6.1279 109a 0.2925 20.6
100a -6.1279 110a 0.4007 20.5

37 singlet∆E (eV): 5.81Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 102a -0.9046 3.81
98a -6.7014 106a -0.1714 1.32
98a -6.7014 107a -0.0848 1.68
99a -6.5605 106a -0.1714 13.46
99a -6.5605 107a -0.0848 37.03
100a -6.1279 108a 0.1035 16.74
100a -6.1279 109a 0.2925 9.05
100a -6.1279 110a 0.4007 7.18

38 singlet∆E (eV): 5.82Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 102a -0.9046 4.09
96a -6.9355 105a -0.3650 4.59
97a -6.7161 103a -0.7276 1.62
97a -6.7161 105a -0.3650 8.84
98a -6.7014 104a -0.5453 3.43
98a -6.7014 105a -0.3650 68.84
99a -6.5605 105a -0.3650 1.59

39 singlet∆E (eV): 5.83Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 101a -1.1202 4.73
94a -7.4051 101a -1.1202 1.52
94a -7.4051 102a -0.9046 48
95a -7.1717 101a -1.1202 3.45
95a -7.1717 104a -0.5453 1.86
97a -6.7161 105a -0.3650 1.81
98a -6.7014 105a -0.3650 7.94
99a -6.5605 107a -0.0848 2.71
99a -6.5605 108a 0.1035 4.82
100a -6.1279 109a 0.2925 6.94

40 singlet∆E (eV): 5.85Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 102a -0.9046 2.67
96a -6.9355 105a -0.3650 2.12
97a -6.7161 104a -0.5453 4.63
97a -6.7161 105a -0.3650 75.73
98a -6.7014 104a -0.5453 1.01
98a -6.7014 105a -0.3650 8.88

41 singlet∆E (eV): 5.91Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1717 106a -0.1714 4.8
95a -7.1717 107a -0.0848 1.93
98a -6.7014 108a 0.1035 1.43
99a -6.5605 108a 0.1035 29.84
100a -6.1279 109a 0.2925 12.55
100a -6.1279 110a 0.4007 20.97
100a -6.1279 111a 0.6394 10.05
100a -6.1279 112a 0.6987 5.09
100a -6.1279 114a 0.7896 1.36
100a -6.1279 117a 1.0220 2.04

42 singlet∆E (eV): 5.94Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 4.44
90a -8.4118 102a -0.9046 3.55
92a -8.3247 101a -1.1202 6.31
92a -8.3247 103a -0.7276 7.63
92a -8.3247 104a -0.5453 6.09
92a -8.3247 105a -0.3650 1.19
93a -7.5215 102a -0.9046 15.08
93a -7.5215 103a -0.7276 1.22
94a -7.4051 103a -0.7276 43.36

43 singlet∆E (eV): 5.95Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4038 103a -0.7276 1.27
93a -7.5215 101a -1.1202 1.42
93a -7.5215 102a -0.9046 41.3
93a -7.5215 103a -0.7276 18.8
94a -7.4051 103a -0.7276 16.94
95a -7.1717 104a -0.5453 11.76

44 singlet∆E (eV): 5.97Osc. strength : 6.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 3.52
90a -8.4118 102a -0.9046 1.13
91a -8.4038 103a -0.7276 1.19
92a -8.3247 101a -1.1202 7.19
92a -8.3247 103a -0.7276 22.32
92a -8.3247 104a -0.5453 20.13
92a -8.3247 105a -0.3650 3.38
93a -7.5215 103a -0.7276 3.07
94a -7.4051 103a -0.7276 13.62
94a -7.4051 104a -0.5453 1.96

45 singlet∆E (eV): 5.98Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.06
92a -8.3247 101a -1.1202 1.6
92a -8.3247 103a -0.7276 2.47
93a -7.5215 102a -0.9046 15.92
93a -7.5215 103a -0.7276 3.07
94a -7.4051 102a -0.9046 3.56
94a -7.4051 103a -0.7276 1.48
94a -7.4051 104a -0.5453 2.45
95a -7.1717 103a -0.7276 2.39
95a -7.1717 104a -0.5453 54

46 singlet∆E (eV): 6.03Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 104a -0.5453 1.31
93a -7.5215 105a -0.3650 1.02
96a -6.9355 106a -0.1714 42.98
96a -6.9355 107a -0.0848 2.36
96a -6.9355 109a 0.2925 5.19
96a -6.9355 110a 0.4007 1.23
97a -6.7161 106a -0.1714 4.82
97a -6.7161 107a -0.0848 1.08
97a -6.7161 108a 0.1035 1.12
98a -6.7014 106a -0.1714 6.65

47 singlet∆E (eV): 6.04Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 2.4
90a -8.4118 103a -0.7276 11.96
90a -8.4118 104a -0.5453 2.61
91a -8.4038 101a -1.1202 4.8
91a -8.4038 103a -0.7276 20.25
91a -8.4038 104a -0.5453 4.23
91a -8.4038 105a -0.3650 1.38
92a -8.3247 101a -1.1202 1.49
92a -8.3247 103a -0.7276 1.15
92a -8.3247 104a -0.5453 2.03

48 singlet∆E (eV): 6.07Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1717 105a -0.3650 1.09
96a -6.9355 106a -0.1714 1.73
96a -6.9355 107a -0.0848 3.82
97a -6.7161 107a -0.0848 4.24
98a -6.7014 106a -0.1714 17.93
98a -6.7014 107a -0.0848 35.87
99a -6.5605 107a -0.0848 1.41
99a -6.5605 108a 0.1035 1.97
99a -6.5605 109a 0.2925 8.49
100a -6.1279 111a 0.6394 9.7

49 singlet∆E (eV): 6.08Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 103a -0.7276 2.48
91a -8.4038 101a -1.1202 1.69
91a -8.4038 103a -0.7276 3.02
91a -8.4038 104a -0.5453 1.07
92a -8.3247 103a -0.7276 2.34
93a -7.5215 102a -0.9046 6.26
93a -7.5215 103a -0.7276 27.61
96a -6.9355 106a -0.1714 2.59
98a -6.7014 106a -0.1714 2.12
98a -6.7014 107a -0.0848 5.71

50 singlet∆E (eV): 6.09Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 103a -0.7276 3.47
91a -8.4038 101a -1.1202 2.06
91a -8.4038 103a -0.7276 4.29
91a -8.4038 104a -0.5453 1.29
92a -8.3247 103a -0.7276 1.66
93a -7.5215 102a -0.9046 6.26
93a -7.5215 103a -0.7276 22.34
96a -6.9355 106a -0.1714 3.22
97a -6.7161 106a -0.1714 1.01
97a -6.7161 107a -0.0848 1.2

51 singlet∆E (eV): 6.10Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 106a -0.1714 1.75
96a -6.9355 107a -0.0848 1.22
97a -6.7161 106a -0.1714 28.57
97a -6.7161 107a -0.0848 46.39
98a -6.7014 106a -0.1714 5.58
98a -6.7014 107a -0.0848 4.18
98a -6.7014 108a 0.1035 1.23
100a -6.1279 111a 0.6394 1.38

52 singlet∆E (eV): 6.12Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 1.28
90a -8.4118 101a -1.1202 2.87
91a -8.4038 101a -1.1202 2.11
93a -7.5215 103a -0.7276 1.83
94a -7.4051 104a -0.5453 72.54
94a -7.4051 105a -0.3650 2.3
95a -7.1717 103a -0.7276 1.93
95a -7.1717 104a -0.5453 2.47
96a -6.9355 104a -0.5453 1.54
99a -6.5605 104a -0.5453 1.52

53 singlet∆E (eV): 6.13Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 104a -0.5453 3.25
94a -7.4051 106a -0.1714 6.18
94a -7.4051 107a -0.0848 1.25
95a -7.1717 105a -0.3650 7.11
95a -7.1717 108a 0.1035 5.64
96a -6.9355 106a -0.1714 8.13
96a -6.9355 107a -0.0848 1.82
97a -6.7161 107a -0.0848 2.55
98a -6.7014 107a -0.0848 1.23
99a -6.5605 109a 0.2925 2.38

54 singlet∆E (eV): 6.16Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 104a -0.5453 4.67
94a -7.4051 104a -0.5453 1.47
94a -7.4051 107a -0.0848 1.39
95a -7.1717 104a -0.5453 1.12
95a -7.1717 105a -0.3650 35.36
96a -6.9355 107a -0.0848 22.14
96a -6.9355 109a 0.2925 1.28
97a -6.7161 106a -0.1714 3.62
98a -6.7014 106a -0.1714 1.58
100a -6.1279 111a 0.6394 3.31

55 singlet∆E (eV): 6.19Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3247 101a -1.1202 7.15
92a -8.3247 102a -0.9046 4.31
92a -8.3247 104a -0.5453 1.05
93a -7.5215 104a -0.5453 1.16
95a -7.1717 105a -0.3650 4.52
95a -7.1717 108a 0.1035 1.61
99a -6.5605 108a 0.1035 11.91
99a -6.5605 109a 0.2925 1.32
99a -6.5605 110a 0.4007 2.8
99a -6.5605 111a 0.6394 1.96

56 singlet∆E (eV): 6.20Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4038 101a -1.1202 1.27
91a -8.4038 102a -0.9046 1.18
92a -8.3247 101a -1.1202 36.83
92a -8.3247 102a -0.9046 24.52
92a -8.3247 103a -0.7276 3.68
92a -8.3247 104a -0.5453 6.98
92a -8.3247 105a -0.3650 1.37
93a -7.5215 104a -0.5453 2.39
95a -7.1717 105a -0.3650 2.86
99a -6.5605 108a 0.1035 2.78

57 singlet∆E (eV): 6.20Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3247 101a -1.1202 1.63
93a -7.5215 104a -0.5453 35.43
95a -7.1717 104a -0.5453 1.79
95a -7.1717 105a -0.3650 31.26
96a -6.9355 106a -0.1714 1.36
96a -6.9355 107a -0.0848 8.23
99a -6.5605 109a 0.2925 1.26
100a -6.1279 111a 0.6394 1.41
100a -6.1279 112a 0.6987 1.28
100a -6.1279 113a 0.7774 3.02

58 singlet∆E (eV): 6.22Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 1.19
95a -7.1717 106a -0.1714 4.48
99a -6.5605 109a 0.2925 1.66
99a -6.5605 110a 0.4007 3.22
99a -6.5605 111a 0.6394 2.91
99a -6.5605 115a 0.9291 2.72
100a -6.1279 109a 0.2925 1.52
100a -6.1279 111a 0.6394 5.51
100a -6.1279 113a 0.7774 6.78
100a -6.1279 114a 0.7896 33.31

59 singlet∆E (eV): 6.24Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7161 106a -0.1714 2.81
97a -6.7161 107a -0.0848 5.82
97a -6.7161 108a 0.1035 22.64
97a -6.7161 111a 0.6394 2
98a -6.7014 106a -0.1714 11.58
98a -6.7014 107a -0.0848 17.9
98a -6.7014 108a 0.1035 13.95
98a -6.7014 111a 0.6394 4.32
98a -6.7014 112a 0.6987 1.75
98a -6.7014 113a 0.7774 1.2

60 singlet∆E (eV): 6.25Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 104a -0.5453 3.23
96a -6.9355 109a 0.2925 1.44
97a -6.7161 106a -0.1714 11.15
97a -6.7161 107a -0.0848 15.87
97a -6.7161 108a 0.1035 13.09
97a -6.7161 110a 0.4007 1.1
97a -6.7161 111a 0.6394 1.6
97a -6.7161 112a 0.6987 4.69
98a -6.7014 106a -0.1714 2.51
98a -6.7014 107a -0.0848 2.97

61 singlet∆E (eV): 6.26Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4038 101a -1.1202 1.92
93a -7.5215 104a -0.5453 2.09
94a -7.4051 108a 0.1035 2.01
95a -7.1717 106a -0.1714 11.32
95a -7.1717 107a -0.0848 2.55
95a -7.1717 115a 0.9291 1.01
96a -6.9355 106a -0.1714 3.11
96a -6.9355 107a -0.0848 2.36
97a -6.7161 108a 0.1035 1.06
99a -6.5605 108a 0.1035 3.02

62 singlet∆E (eV): 6.28Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 8.18
90a -8.4118 102a -0.9046 1.51
91a -8.4038 101a -1.1202 9.67
91a -8.4038 102a -0.9046 5.69
92a -8.3247 102a -0.9046 2.41
93a -7.5215 104a -0.5453 3.82
93a -7.5215 105a -0.3650 4.46
94a -7.4051 105a -0.3650 1.4
95a -7.1717 105a -0.3650 1.11
95a -7.1717 106a -0.1714 2.6

63 singlet∆E (eV): 6.28Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.26
91a -8.4038 102a -0.9046 1.22
92a -8.3247 101a -1.1202 1.07
93a -7.5215 104a -0.5453 13.74
93a -7.5215 105a -0.3650 13.5
94a -7.4051 105a -0.3650 4.41
95a -7.1717 105a -0.3650 3.76
96a -6.9355 106a -0.1714 3.42
96a -6.9355 107a -0.0848 6.46
96a -6.9355 109a 0.2925 1.48

64 singlet∆E (eV): 6.29Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 5.45
90a -8.4118 102a -0.9046 5.84
90a -8.4118 103a -0.7276 2.1
91a -8.4038 101a -1.1202 25.62
91a -8.4038 102a -0.9046 7.13
91a -8.4038 103a -0.7276 3.23
91a -8.4038 104a -0.5453 1.26
92a -8.3247 101a -1.1202 1.54
92a -8.3247 102a -0.9046 2.02
93a -7.5215 104a -0.5453 6.79

65 singlet∆E (eV): 6.31Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 105a -0.3650 6.53
96a -6.9355 106a -0.1714 3.1
96a -6.9355 107a -0.0848 7.89
96a -6.9355 109a 0.2925 1.82
99a -6.5605 108a 0.1035 1.27
99a -6.5605 109a 0.2925 24.93
99a -6.5605 115a 0.9291 1.47
100a -6.1279 111a 0.6394 4.27
100a -6.1279 112a 0.6987 1.37
100a -6.1279 113a 0.7774 3.62

66 singlet∆E (eV): 6.32Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 105a -0.3650 11.91
94a -7.4051 108a 0.1035 2.09
95a -7.1717 106a -0.1714 27.28
95a -7.1717 107a -0.0848 1.79
96a -6.9355 106a -0.1714 2.55
96a -6.9355 107a -0.0848 2.81
96a -6.9355 109a 0.2925 1.48
98a -6.7014 108a 0.1035 1.52
99a -6.5605 108a 0.1035 3.87
99a -6.5605 109a 0.2925 6.85

67 singlet∆E (eV): 6.33Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 105a -0.3650 8.89
94a -7.4051 104a -0.5453 2.4
94a -7.4051 105a -0.3650 32.06
94a -7.4051 106a -0.1714 9.7
94a -7.4051 107a -0.0848 1.64
95a -7.1717 105a -0.3650 1.13
95a -7.1717 107a -0.0848 2.51
95a -7.1717 108a 0.1035 8.93
96a -6.9355 107a -0.0848 2.87
99a -6.5605 105a -0.3650 1.85

68 singlet∆E (eV): 6.33Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 105a -0.3650 3.54
94a -7.4051 104a -0.5453 1.77
94a -7.4051 105a -0.3650 21.43
94a -7.4051 106a -0.1714 12.57
94a -7.4051 107a -0.0848 3.67
94a -7.4051 108a 0.1035 1.31
95a -7.1717 107a -0.0848 1.26
95a -7.1717 108a 0.1035 7.76
96a -6.9355 107a -0.0848 1.11
96a -6.9355 108a 0.1035 1.21

69 singlet∆E (eV): 6.37Osc. strength : 4.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7161 108a 0.1035 1.71
97a -6.7161 109a 0.2925 2.61
97a -6.7161 110a 0.4007 1.15
97a -6.7161 111a 0.6394 5.82
97a -6.7161 114a 0.7896 1.43
97a -6.7161 115a 0.9291 1.36
97a -6.7161 116a 0.9772 5.21
98a -6.7014 108a 0.1035 6.72
98a -6.7014 109a 0.2925 8
98a -6.7014 110a 0.4007 7.53

70 singlet∆E (eV): 6.38Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 105a -0.3650 1.2
94a -7.4051 106a -0.1714 3.21
95a -7.1717 106a -0.1714 3.61
95a -7.1717 108a 0.1035 2.03
96a -6.9355 109a 0.2925 2.35
97a -6.7161 110a 0.4007 1.43
97a -6.7161 111a 0.6394 1.65
97a -6.7161 112a 0.6987 1.75
97a -6.7161 115a 0.9291 2.27
97a -6.7161 116a 0.9772 2.3

71 singlet∆E (eV): 6.38Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 108a 0.1035 2.18
97a -6.7161 108a 0.1035 10.47
97a -6.7161 109a 0.2925 4.52
97a -6.7161 110a 0.4007 7.96
97a -6.7161 112a 0.6987 2.81
97a -6.7161 113a 0.7774 2.66
97a -6.7161 114a 0.7896 1.37
97a -6.7161 115a 0.9291 17.32
98a -6.7014 106a -0.1714 1.07
98a -6.7014 110a 0.4007 2.03

72 singlet∆E (eV): 6.39Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 1.57
96a -6.9355 106a -0.1714 1.54
96a -6.9355 108a 0.1035 6.1
96a -6.9355 109a 0.2925 2.56
97a -6.7161 112a 0.6987 1.24
97a -6.7161 116a 0.9772 3.46
98a -6.7014 108a 0.1035 1.43
98a -6.7014 115a 0.9291 4.05
98a -6.7014 116a 0.9772 1.33
99a -6.5605 110a 0.4007 25.69

73 singlet∆E (eV): 6.42Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 108a 0.1035 10.47
97a -6.7161 109a 0.2925 24.54
97a -6.7161 110a 0.4007 5.37
97a -6.7161 111a 0.6394 3.78
97a -6.7161 112a 0.6987 3.63
97a -6.7161 115a 0.9291 3.3
98a -6.7014 109a 0.2925 19.08
98a -6.7014 110a 0.4007 2.37
98a -6.7014 111a 0.6394 2.47
98a -6.7014 112a 0.6987 2.11

74 singlet∆E (eV): 6.44Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 4.81
91a -8.4038 101a -1.1202 2.99
95a -7.1717 106a -0.1714 12.87
95a -7.1717 107a -0.0848 23.54
96a -6.9355 108a 0.1035 20.09
97a -6.7161 115a 0.9291 1.02
97a -6.7161 116a 0.9772 3
98a -6.7014 109a 0.2925 3.28
98a -6.7014 110a 0.4007 2.29
98a -6.7014 115a 0.9291 3.78

75 singlet∆E (eV): 6.45Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 1.59
90a -8.4118 101a -1.1202 15.17
91a -8.4038 101a -1.1202 7.06
94a -7.4051 104a -0.5453 1.46
94a -7.4051 105a -0.3650 1.24
95a -7.1717 106a -0.1714 2.57
95a -7.1717 107a -0.0848 5.52
96a -6.9355 108a 0.1035 5.69
97a -6.7161 109a 0.2925 7.73
97a -6.7161 110a 0.4007 6.08

76 singlet∆E (eV): 6.45Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 2.15
94a -7.4051 108a 0.1035 1.03
95a -7.1717 106a -0.1714 3.49
95a -7.1717 107a -0.0848 33.71
96a -6.9355 108a 0.1035 29.26
97a -6.7161 115a 0.9291 1.54
97a -6.7161 116a 0.9772 1.29
98a -6.7014 109a 0.2925 2.33
98a -6.7014 110a 0.4007 2.73
98a -6.7014 115a 0.9291 2.32

77 singlet∆E (eV): 6.46Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 1.87
90a -8.4118 101a -1.1202 17.57
91a -8.4038 101a -1.1202 9.53
93a -7.5215 104a -0.5453 1.16
94a -7.4051 104a -0.5453 2.08
94a -7.4051 105a -0.3650 1.46
95a -7.1717 107a -0.0848 5.08
96a -6.9355 108a 0.1035 1.76
97a -6.7161 109a 0.2925 2.21
97a -6.7161 110a 0.4007 4.43

78 singlet∆E (eV): 6.50Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 106a -0.1714 1.41
96a -6.9355 106a -0.1714 1.09
96a -6.9355 107a -0.0848 1.04
96a -6.9355 108a 0.1035 1.21
96a -6.9355 109a 0.2925 44.59
96a -6.9355 110a 0.4007 3.37
96a -6.9355 114a 0.7896 1.52
97a -6.7161 110a 0.4007 8.27
99a -6.5605 109a 0.2925 8.2
99a -6.5605 110a 0.4007 5.22

79 singlet∆E (eV): 6.53Osc. strength : 8.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7161 108a 0.1035 1.93
97a -6.7161 109a 0.2925 6.57
97a -6.7161 110a 0.4007 1.51
97a -6.7161 112a 0.6987 2.44
97a -6.7161 113a 0.7774 1.72
97a -6.7161 115a 0.9291 2.81
98a -6.7014 109a 0.2925 29.5
98a -6.7014 110a 0.4007 33.52
98a -6.7014 112a 0.6987 3.59
98a -6.7014 114a 0.7896 4.03

80 singlet∆E (eV): 6.54Osc. strength : 4.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 106a -0.1714 1.62
96a -6.9355 108a 0.1035 3.2
96a -6.9355 109a 0.2925 4.86
97a -6.7161 109a 0.2925 20.8
97a -6.7161 110a 0.4007 29.88
97a -6.7161 111a 0.6394 1.98
97a -6.7161 113a 0.7774 1.24
97a -6.7161 114a 0.7896 4.18
97a -6.7161 115a 0.9291 1.11
97a -6.7161 118a 1.2295 1.68

81 singlet∆E (eV): 6.56Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 1
93a -7.5215 107a -0.0848 1.24
94a -7.4051 106a -0.1714 6.9
95a -7.1717 107a -0.0848 2.67
95a -7.1717 109a 0.2925 3.47
95a -7.1717 110a 0.4007 4.15
98a -6.7014 111a 0.6394 1.14
99a -6.5605 111a 0.6394 22.44
99a -6.5605 113a 0.7774 13.76
99a -6.5605 114a 0.7896 1.1

82 singlet∆E (eV): 6.58Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 107a -0.0848 3.12
94a -7.4051 106a -0.1714 25.83
94a -7.4051 107a -0.0848 39.49
95a -7.1717 107a -0.0848 1.86
95a -7.1717 108a 0.1035 4.4
95a -7.1717 110a 0.4007 1.18
97a -6.7161 110a 0.4007 2.63
99a -6.5605 106a -0.1714 1.54
99a -6.5605 107a -0.0848 1.28
99a -6.5605 113a 0.7774 2.19

83 singlet∆E (eV): 6.61Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 106a -0.1714 32.52
93a -7.5215 107a -0.0848 3.84
93a -7.5215 109a 0.2925 8.15
93a -7.5215 110a 0.4007 1.81
94a -7.4051 107a -0.0848 15.08
94a -7.4051 108a 0.1035 1.76
95a -7.1717 106a -0.1714 1.45
95a -7.1717 109a 0.2925 4.57
96a -6.9355 108a 0.1035 1.29
96a -6.9355 109a 0.2925 1.31

84 singlet∆E (eV): 6.64Osc. strength : 5.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.37
90a -8.4118 101a -1.1202 1.04
93a -7.5215 106a -0.1714 10.56
93a -7.5215 107a -0.0848 2.99
93a -7.5215 109a 0.2925 2.85
94a -7.4051 106a -0.1714 2.41
94a -7.4051 109a 0.2925 1.14
96a -6.9355 108a 0.1035 1.13
96a -6.9355 109a 0.2925 3
99a -6.5605 111a 0.6394 20.35

85 singlet∆E (eV): 6.65Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3247 102a -0.9046 1.52
93a -7.5215 106a -0.1714 2.41
94a -7.4051 106a -0.1714 4.23
94a -7.4051 107a -0.0848 4.04
99a -6.5605 111a 0.6394 9.53
99a -6.5605 112a 0.6987 32.98
99a -6.5605 113a 0.7774 12.67
99a -6.5605 114a 0.7896 3.16
99a -6.5605 116a 0.9772 5.05
99a -6.5605 117a 1.0220 1.27

86 singlet∆E (eV): 6.66Osc. strength : 3.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 4.29
90a -8.4118 102a -0.9046 1.57
91a -8.4038 101a -1.1202 2.03
92a -8.3247 101a -1.1202 22.46
92a -8.3247 102a -0.9046 55.23
92a -8.3247 104a -0.5453 4.84

87 singlet∆E (eV): 6.67Osc. strength : 5.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.74
92a -8.3247 102a -0.9046 1.12
93a -7.5215 105a -0.3650 1.54
93a -7.5215 106a -0.1714 4.94
94a -7.4051 107a -0.0848 1.08
96a -6.9355 110a 0.4007 38.27
96a -6.9355 114a 0.7896 1.98
97a -6.7161 109a 0.2925 1.02
99a -6.5605 112a 0.6987 2.46
99a -6.5605 114a 0.7896 13.73

88 singlet∆E (eV): 6.71Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 102a -0.9046 1.4
93a -7.5215 105a -0.3650 1.6
96a -6.9355 109a 0.2925 6.33
96a -6.9355 110a 0.4007 26.15
99a -6.5605 111a 0.6394 1.06
99a -6.5605 114a 0.7896 18.01
99a -6.5605 115a 0.9291 2.71
99a -6.5605 117a 1.0220 3.18
100a -6.1279 112a 0.6987 1.28
100a -6.1279 117a 1.0220 1.07

89 singlet∆E (eV): 6.72Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 102a -0.9046 1.17
94a -7.4051 108a 0.1035 1.02
95a -7.1717 108a 0.1035 1.4
96a -6.9355 108a 0.1035 2.18
96a -6.9355 110a 0.4007 3.61
96a -6.9355 111a 0.6394 1.12
99a -6.5605 111a 0.6394 5.8
99a -6.5605 112a 0.6987 22.15
99a -6.5605 113a 0.7774 9.93
99a -6.5605 116a 0.9772 1.09

90 singlet∆E (eV): 6.73Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 101a -1.1202 9.1
90a -8.4118 102a -0.9046 29.47
90a -8.4118 104a -0.5453 2.66
91a -8.4038 101a -1.1202 9.75
91a -8.4038 102a -0.9046 33.08
91a -8.4038 104a -0.5453 4.17
92a -8.3247 101a -1.1202 1.54
92a -8.3247 104a -0.5453 1.3
100a -6.1279 119a 1.2778 1.07

91 singlet∆E (eV): 6.74Osc. strength : 8.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.86
91a -8.4038 102a -0.9046 1.38
93a -7.5215 106a -0.1714 3.33
93a -7.5215 107a -0.0848 1.66
94a -7.4051 106a -0.1714 8.02
94a -7.4051 107a -0.0848 15.82
94a -7.4051 108a 0.1035 1.34
95a -7.1717 108a 0.1035 38.22
99a -6.5605 111a 0.6394 3.23
99a -6.5605 116a 0.9772 1.16

92 singlet∆E (eV): 6.76Osc. strength : 5.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 16.86
90a -8.4118 102a -0.9046 3.7
90a -8.4118 103a -0.7276 5.41
91a -8.4038 102a -0.9046 11.23
91a -8.4038 103a -0.7276 1.51
92a -8.3247 101a -1.1202 1.5
94a -7.4051 103a -0.7276 3.31
94a -7.4051 106a -0.1714 1.16
94a -7.4051 108a 0.1035 1.41
95a -7.1717 104a -0.5453 1.62

93 singlet∆E (eV): 6.78Osc. strength : 1.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 8.21
91a -8.4038 103a -0.7276 1.09
95a -7.1717 108a 0.1035 2.27
96a -6.9355 109a 0.2925 2.29
96a -6.9355 110a 0.4007 1.79
97a -6.7161 109a 0.2925 6.77
97a -6.7161 110a 0.4007 1.97
97a -6.7161 111a 0.6394 11.32
97a -6.7161 112a 0.6987 2.21
97a -6.7161 114a 0.7896 2.61

94 singlet∆E (eV): 6.79Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 3.39
90a -8.4118 103a -0.7276 1.38
91a -8.4038 103a -0.7276 1.47
95a -7.1717 108a 0.1035 2.17
96a -6.9355 109a 0.2925 1.21
97a -6.7161 109a 0.2925 1.61
97a -6.7161 110a 0.4007 2.99
97a -6.7161 111a 0.6394 15.92
97a -6.7161 116a 0.9772 1.69
97a -6.7161 120a 1.3044 1.36

95 singlet∆E (eV): 6.80Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 4.96
90a -8.4118 102a -0.9046 2.92
90a -8.4118 103a -0.7276 4.04
91a -8.4038 102a -0.9046 2.11
91a -8.4038 103a -0.7276 4.48
94a -7.4051 108a 0.1035 1.26
96a -6.9355 109a 0.2925 2.94
96a -6.9355 111a 0.6394 1.39
96a -6.9355 114a 0.7896 3.52
97a -6.7161 109a 0.2925 2.23

96 singlet∆E (eV): 6.81Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 16.79
90a -8.4118 102a -0.9046 9.21
90a -8.4118 103a -0.7276 5.01
91a -8.4038 102a -0.9046 6.04
91a -8.4038 103a -0.7276 5.72
92a -8.3247 104a -0.5453 1.15
94a -7.4051 108a 0.1035 4.1
97a -6.7161 108a 0.1035 1.18
97a -6.7161 111a 0.6394 7.14
98a -6.7014 109a 0.2925 1.52

97 singlet∆E (eV): 6.82Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.67
90a -8.4118 102a -0.9046 1.17
91a -8.4038 102a -0.9046 2.4
93a -7.5215 106a -0.1714 4.15
93a -7.5215 107a -0.0848 4.3
94a -7.4051 108a 0.1035 8.01
95a -7.1717 106a -0.1714 1.1
95a -7.1717 109a 0.2925 4
96a -6.9355 105a -0.3650 1.45
96a -6.9355 112a 0.6987 5.49

98 singlet∆E (eV): 6.84Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.17
93a -7.5215 107a -0.0848 4.52
95a -7.1717 110a 0.4007 1.19
96a -6.9355 114a 0.7896 2.05
97a -6.7161 109a 0.2925 3.04
97a -6.7161 112a 0.6987 4.2
97a -6.7161 114a 0.7896 4.52
98a -6.7014 110a 0.4007 1.12
98a -6.7014 112a 0.6987 15.48
98a -6.7014 113a 0.7774 2.02

99 singlet∆E (eV): 6.84Osc. strength : 6.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 102a -0.9046 1.36
90a -8.4118 103a -0.7276 1.12
91a -8.4038 104a -0.5453 1.57
91a -8.4038 105a -0.3650 1.3
93a -7.5215 106a -0.1714 1.95
93a -7.5215 107a -0.0848 14.71
95a -7.1717 109a 0.2925 2.08
95a -7.1717 110a 0.4007 5.4
96a -6.9355 105a -0.3650 2.67
96a -6.9355 114a 0.7896 2.19

100 singlet∆E (eV): 6.84Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 107a -0.0848 1.79
94a -7.4051 108a 0.1035 2.89
95a -7.1717 115a 0.9291 3.79
96a -6.9355 114a 0.7896 1.94
97a -6.7161 111a 0.6394 2.62
97a -6.7161 112a 0.6987 1.88
98a -6.7014 111a 0.6394 1.25
98a -6.7014 113a 0.7774 2.44
99a -6.5605 112a 0.6987 1.24
99a -6.5605 113a 0.7774 1.58

101 singlet∆E (eV): 6.85Osc. strength : 8.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.7
89a -8.5718 102a -0.9046 2.36
90a -8.4118 101a -1.1202 1.12
91a -8.4038 105a -0.3650 1
92a -8.3247 103a -0.7276 1.32
92a -8.3247 104a -0.5453 1.09
93a -7.5215 107a -0.0848 7.17
96a -6.9355 105a -0.3650 1.19
96a -6.9355 111a 0.6394 2.02
96a -6.9355 113a 0.7774 2.35

102 singlet∆E (eV): 6.86Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 108a 0.1035 8.52
95a -7.1717 108a 0.1035 1.67
95a -7.1717 110a 0.4007 2.42
95a -7.1717 116a 0.9772 1.07
97a -6.7161 108a 0.1035 2
97a -6.7161 111a 0.6394 3.61
97a -6.7161 112a 0.6987 4.91
97a -6.7161 113a 0.7774 10.33
97a -6.7161 116a 0.9772 2.2
97a -6.7161 117a 1.0220 3.6

103 singlet∆E (eV): 6.87Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.58
90a -8.4118 102a -0.9046 2.39
91a -8.4038 102a -0.9046 1.96
94a -7.4051 108a 0.1035 17.31
95a -7.1717 109a 0.2925 3.2
95a -7.1717 110a 0.4007 8.79
96a -6.9355 114a 0.7896 1.18
97a -6.7161 111a 0.6394 1.61
97a -6.7161 112a 0.6987 14.69
97a -6.7161 115a 0.9291 2.05

104 singlet∆E (eV): 6.87Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.36
91a -8.4038 104a -0.5453 2.03
92a -8.3247 103a -0.7276 16.27
92a -8.3247 104a -0.5453 10.2
92a -8.3247 105a -0.3650 1.11
93a -7.5215 107a -0.0848 3.82
95a -7.1717 109a 0.2925 4.61
95a -7.1717 110a 0.4007 6.81
95a -7.1717 111a 0.6394 2.47
96a -6.9355 114a 0.7896 2.87

105 singlet∆E (eV): 6.88Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 8.02
91a -8.4038 102a -0.9046 1.84
91a -8.4038 103a -0.7276 6.64
92a -8.3247 103a -0.7276 20.94
92a -8.3247 104a -0.5453 15.71
92a -8.3247 105a -0.3650 1.47
93a -7.5215 107a -0.0848 2.79
94a -7.4051 108a 0.1035 3.08
95a -7.1717 109a 0.2925 2.2
96a -6.9355 114a 0.7896 1.28

106 singlet∆E (eV): 6.89Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 107a -0.0848 1.33
94a -7.4051 108a 0.1035 12.44
95a -7.1717 106a -0.1714 1.09
95a -7.1717 109a 0.2925 3.51
95a -7.1717 116a 0.9772 1.47
96a -6.9355 111a 0.6394 2.45
96a -6.9355 114a 0.7896 1.74
97a -6.7161 110a 0.4007 4.51
97a -6.7161 113a 0.7774 9.09
97a -6.7161 114a 0.7896 2.55

107 singlet∆E (eV): 6.90Osc. strength : 4.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 103a -0.7276 1.05
93a -7.5215 107a -0.0848 4.84
94a -7.4051 111a 0.6394 1.25
95a -7.1717 109a 0.2925 18.39
95a -7.1717 110a 0.4007 11.24
97a -6.7161 110a 0.4007 2.71
97a -6.7161 111a 0.6394 1.27
97a -6.7161 112a 0.6987 1.72
97a -6.7161 113a 0.7774 6.28
97a -6.7161 114a 0.7896 2.07

108 singlet∆E (eV): 6.92Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 102a -0.9046 5.13
90a -8.4118 103a -0.7276 6.03
91a -8.4038 102a -0.9046 2.32
91a -8.4038 103a -0.7276 2.29
92a -8.3247 103a -0.7276 2.15
93a -7.5215 108a 0.1035 1.68
93a -7.5215 109a 0.2925 1.86
94a -7.4051 108a 0.1035 1.62
94a -7.4051 109a 0.2925 5.33
94a -7.4051 110a 0.4007 8.92

109 singlet∆E (eV): 6.93Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 2.9
90a -8.4118 102a -0.9046 1.1
90a -8.4118 103a -0.7276 11
91a -8.4038 103a -0.7276 4.48
93a -7.5215 107a -0.0848 1.54
94a -7.4051 108a 0.1035 1.35
94a -7.4051 109a 0.2925 2.64
95a -7.1717 110a 0.4007 3.99
96a -6.9355 111a 0.6394 7.19
96a -6.9355 112a 0.6987 2.5

110 singlet∆E (eV): 6.93Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 13.41
89a -8.5718 103a -0.7276 1.5
90a -8.4118 101a -1.1202 1.29
94a -7.4051 108a 0.1035 4.16
94a -7.4051 110a 0.4007 1.04
95a -7.1717 110a 0.4007 1.2
96a -6.9355 111a 0.6394 20.31
96a -6.9355 112a 0.6987 5.16
96a -6.9355 113a 0.7774 3.59
96a -6.9355 114a 0.7896 1.48

111 singlet∆E (eV): 6.94Osc. strength : 2.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 101a -1.1202 1.16
90a -8.4118 102a -0.9046 10.23
90a -8.4118 103a -0.7276 10.99
91a -8.4038 102a -0.9046 6.28
91a -8.4038 103a -0.7276 9.63
91a -8.4038 104a -0.5453 2.04
92a -8.3247 103a -0.7276 2.21
94a -7.4051 108a 0.1035 1.07
94a -7.4051 109a 0.2925 5.46
94a -7.4051 110a 0.4007 7.88

112 singlet∆E (eV): 6.95Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 43.67
89a -8.5718 103a -0.7276 4.77
90a -8.4118 101a -1.1202 1.64
90a -8.4118 104a -0.5453 1.12
91a -8.4038 101a -1.1202 2.64
91a -8.4038 103a -0.7276 1.29
91a -8.4038 104a -0.5453 2
94a -7.4051 109a 0.2925 2.22
95a -7.1717 110a 0.4007 2.78
96a -6.9355 112a 0.6987 4.38

113 singlet∆E (eV): 6.96Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 3.2
90a -8.4118 104a -0.5453 2.45
91a -8.4038 103a -0.7276 1.38
91a -8.4038 104a -0.5453 1.93
93a -7.5215 106a -0.1714 5.87
93a -7.5215 107a -0.0848 2.61
93a -7.5215 109a 0.2925 8.04
93a -7.5215 110a 0.4007 1.03
93a -7.5215 114a 0.7896 1.06
94a -7.4051 109a 0.2925 5.51

114 singlet∆E (eV): 6.98Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 3.22
90a -8.4118 101a -1.1202 1.13
90a -8.4118 102a -0.9046 1.87
90a -8.4118 103a -0.7276 11.85
90a -8.4118 104a -0.5453 14.5
91a -8.4038 102a -0.9046 1.18
91a -8.4038 103a -0.7276 6.08
91a -8.4038 104a -0.5453 31.48
92a -8.3247 103a -0.7276 1.09
92a -8.3247 104a -0.5453 2.19

115 singlet∆E (eV): 6.98Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 2.84
93a -7.5215 105a -0.3650 3.27
93a -7.5215 108a 0.1035 18.24
95a -7.1717 109a 0.2925 1.11
95a -7.1717 110a 0.4007 1.05
96a -6.9355 112a 0.6987 20.57
96a -6.9355 113a 0.7774 1.01
96a -6.9355 114a 0.7896 1.94
96a -6.9355 115a 0.9291 1.52
96a -6.9355 116a 0.9772 2.95

116 singlet∆E (eV): 7.00Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 103a -0.7276 1.97
90a -8.4118 104a -0.5453 1.4
91a -8.4038 104a -0.5453 1.48
93a -7.5215 108a 0.1035 44.34
93a -7.5215 109a 0.2925 2.4
93a -7.5215 111a 0.6394 1.79
93a -7.5215 112a 0.6987 2.51
94a -7.4051 108a 0.1035 1.06
96a -6.9355 112a 0.6987 8.16
96a -6.9355 113a 0.7774 2.7

117 singlet∆E (eV): 7.01Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 103a -0.7276 1.88
93a -7.5215 109a 0.2925 1.25
96a -6.9355 114a 0.7896 1.57
97a -6.7161 111a 0.6394 2.44
97a -6.7161 112a 0.6987 3.73
97a -6.7161 113a 0.7774 2.91
97a -6.7161 114a 0.7896 5.76
97a -6.7161 117a 1.0220 3.76
97a -6.7161 121a 1.5905 2.88
98a -6.7014 109a 0.2925 1.22

118 singlet∆E (eV): 7.02Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 103a -0.7276 1.83
95a -7.1717 109a 0.2925 1.4
96a -6.9355 111a 0.6394 8.73
96a -6.9355 112a 0.6987 1.62
96a -6.9355 114a 0.7896 27.69
96a -6.9355 116a 0.9772 2.22
97a -6.7161 111a 0.6394 2.63
97a -6.7161 113a 0.7774 1.37
97a -6.7161 114a 0.7896 3.04
97a -6.7161 116a 0.9772 1.41

119 singlet∆E (eV): 7.02Osc. strength : 3.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 4.05
89a -8.5718 103a -0.7276 26.76
90a -8.4118 104a -0.5453 1.5
90a -8.4118 105a -0.3650 1.2
91a -8.4038 105a -0.3650 1.04
91a -8.4038 107a -0.0848 1.93
93a -7.5215 104a -0.5453 1.3
93a -7.5215 105a -0.3650 7.36
93a -7.5215 108a 0.1035 1.45
94a -7.4051 109a 0.2925 4.41

120 singlet∆E (eV): 7.04Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 112a 0.6987 5.74
96a -6.9355 113a 0.7774 1.14
96a -6.9355 116a 0.9772 2.14
97a -6.7161 111a 0.6394 3.41
97a -6.7161 114a 0.7896 10.3
97a -6.7161 117a 1.0220 9.73
97a -6.7161 119a 1.2778 1.49
97a -6.7161 121a 1.5905 1.39
97a -6.7161 122a 1.7356 1.47
98a -6.7014 110a 0.4007 1.06

121 singlet∆E (eV): 7.04Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.9355 112a 0.6987 1.19
97a -6.7161 109a 0.2925 1.58
97a -6.7161 110a 0.4007 1.24
97a -6.7161 111a 0.6394 1.2
97a -6.7161 112a 0.6987 15.47
97a -6.7161 114a 0.7896 3.72
97a -6.7161 116a 0.9772 7.47
97a -6.7161 117a 1.0220 26.52
98a -6.7014 111a 0.6394 2.03
98a -6.7014 112a 0.6987 1.45

122 singlet∆E (eV): 7.06Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 103a -0.7276 3.62
93a -7.5215 106a -0.1714 4.07
93a -7.5215 107a -0.0848 1.58
93a -7.5215 109a 0.2925 34.18
93a -7.5215 110a 0.4007 2.51
93a -7.5215 114a 0.7896 1.09
94a -7.4051 108a 0.1035 2.01
94a -7.4051 109a 0.2925 5.97
94a -7.4051 110a 0.4007 2.58
95a -7.1717 109a 0.2925 7.49

123 singlet∆E (eV): 7.07Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 103a -0.7276 24
90a -8.4118 104a -0.5453 1.55
93a -7.5215 105a -0.3650 4.1
93a -7.5215 109a 0.2925 3.67
94a -7.4051 110a 0.4007 3.76
95a -7.1717 111a 0.6394 1.26
96a -6.9355 107a -0.0848 2.27
96a -6.9355 112a 0.6987 3.71
96a -6.9355 114a 0.7896 1.24
99a -6.5605 116a 0.9772 5.61

124 singlet∆E (eV): 7.08Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 104a -0.5453 14.02
91a -8.4038 104a -0.5453 5.88
91a -8.4038 106a -0.1714 1.35
93a -7.5215 104a -0.5453 2.53
93a -7.5215 105a -0.3650 12.19
93a -7.5215 108a 0.1035 6.94
93a -7.5215 109a 0.2925 1.39
94a -7.4051 105a -0.3650 1.25
94a -7.4051 109a 0.2925 5.64
94a -7.4051 110a 0.4007 2.34

125 singlet∆E (eV): 7.10Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 104a -0.5453 1.11
90a -8.4118 105a -0.3650 5.14
91a -8.4038 104a -0.5453 1.18
91a -8.4038 105a -0.3650 7.37
92a -8.3247 105a -0.3650 3.08
93a -7.5215 110a 0.4007 1.5
96a -6.9355 111a 0.6394 7.14
96a -6.9355 114a 0.7896 10.61
97a -6.7161 111a 0.6394 4.84
97a -6.7161 112a 0.6987 1.05

126 singlet∆E (eV): 7.10Osc. strength : 5.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 103a -0.7276 2.07
90a -8.4118 103a -0.7276 1.3
90a -8.4118 104a -0.5453 2.35
90a -8.4118 105a -0.3650 18.1
91a -8.4038 103a -0.7276 2.24
91a -8.4038 104a -0.5453 3.45
91a -8.4038 105a -0.3650 20.38
92a -8.3247 105a -0.3650 9.98
93a -7.5215 107a -0.0848 1.28
93a -7.5215 109a 0.2925 2.54

127 singlet∆E (eV): 7.11Osc. strength : 6.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 102a -0.9046 1.08
89a -8.5718 103a -0.7276 14.84
90a -8.4118 104a -0.5453 23.65
91a -8.4038 104a -0.5453 12.56
91a -8.4038 105a -0.3650 7.8
93a -7.5215 105a -0.3650 1.94
96a -6.9355 111a 0.6394 6.54
96a -6.9355 112a 0.6987 4.08
96a -6.9355 113a 0.7774 7.22
100a -6.1279 121a 1.5905 4.93

128 singlet∆E (eV): 7.12Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 103a -0.7276 1.39
90a -8.4118 104a -0.5453 4.29
91a -8.4038 104a -0.5453 1.88
91a -8.4038 105a -0.3650 4.93
93a -7.5215 105a -0.3650 1.12
93a -7.5215 107a -0.0848 1.03
93a -7.5215 108a 0.1035 1.7
93a -7.5215 110a 0.4007 2.22
94a -7.4051 109a 0.2925 3.99
96a -6.9355 111a 0.6394 8.73

129 singlet∆E (eV): 7.13Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 103a -0.7276 2.84
90a -8.4118 104a -0.5453 7.06
91a -8.4038 104a -0.5453 2.36
93a -7.5215 109a 0.2925 2.52
93a -7.5215 110a 0.4007 1.21
94a -7.4051 109a 0.2925 4.49
94a -7.4051 110a 0.4007 3.26
94a -7.4051 114a 0.7896 1.14
95a -7.1717 112a 0.6987 2.2
95a -7.1717 115a 0.9291 2.21

130 singlet∆E (eV): 7.17Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 103a -0.7276 1.26
90a -8.4118 104a -0.5453 1.71
92a -8.3247 105a -0.3650 1.17
94a -7.4051 109a 0.2925 3.11
94a -7.4051 110a 0.4007 19.02
95a -7.1717 112a 0.6987 5.69
95a -7.1717 114a 0.7896 1.27
96a -6.9355 110a 0.4007 1.54
96a -6.9355 113a 0.7774 1.99
96a -6.9355 115a 0.9291 1.58

131 singlet∆E (eV): 7.19Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 109a 0.2925 3.39
94a -7.4051 109a 0.2925 10.43
95a -7.1717 112a 0.6987 1.27
95a -7.1717 113a 0.7774 3.05
96a -6.9355 113a 0.7774 11.48
96a -6.9355 115a 0.9291 1.8
99a -6.5605 116a 0.9772 4.86
99a -6.5605 120a 1.3044 23.37
100a -6.1279 122a 1.7356 22.37

132 singlet∆E (eV): 7.21Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3247 105a -0.3650 3.94
94a -7.4051 109a 0.2925 7.79
94a -7.4051 110a 0.4007 7.89
95a -7.1717 111a 0.6394 4.81
95a -7.1717 114a 0.7896 1.01
96a -6.9355 112a 0.6987 1.8
98a -6.7014 119a 1.2778 1.18
99a -6.5605 115a 0.9291 1.96
99a -6.5605 119a 1.2778 32.34
100a -6.1279 122a 1.7356 6.19

133 singlet∆E (eV): 7.22Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 104a -0.5453 44.74
89a -8.5718 105a -0.3650 2.3
90a -8.4118 103a -0.7276 1.1
90a -8.4118 105a -0.3650 2.19
91a -8.4038 104a -0.5453 1.18
91a -8.4038 105a -0.3650 3.54
92a -8.3247 104a -0.5453 5.96
92a -8.3247 105a -0.3650 20.49
93a -7.5215 110a 0.4007 2.38
94a -7.4051 110a 0.4007 1.14

134 singlet∆E (eV): 7.23Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 104a -0.5453 12.35
90a -8.4118 105a -0.3650 2.24
91a -8.4038 105a -0.3650 1.51
92a -8.3247 104a -0.5453 3.47
92a -8.3247 105a -0.3650 31.03
92a -8.3247 106a -0.1714 1.82
93a -7.5215 110a 0.4007 1.2
95a -7.1717 111a 0.6394 8.21
95a -7.1717 112a 0.6987 6.63
95a -7.1717 113a 0.7774 2.93

135 singlet∆E (eV): 7.23Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 104a -0.5453 20.24
89a -8.5718 105a -0.3650 1.24
92a -8.3247 105a -0.3650 11.18
94a -7.4051 110a 0.4007 1.72
94a -7.4051 111a 0.6394 1.15
94a -7.4051 115a 0.9291 1.34
95a -7.1717 111a 0.6394 18.72
95a -7.1717 112a 0.6987 11.01
95a -7.1717 113a 0.7774 6.02
97a -6.7161 116a 0.9772 1

136 singlet∆E (eV): 7.25Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 104a -0.5453 1.79
92a -8.3247 106a -0.1714 3.25
95a -7.1717 111a 0.6394 2.29
97a -6.7161 112a 0.6987 4.45
97a -6.7161 115a 0.9291 15.96
97a -6.7161 116a 0.9772 7.82
97a -6.7161 117a 1.0220 1.82
97a -6.7161 118a 1.2295 1.78
98a -6.7014 112a 0.6987 5.5
98a -6.7014 113a 0.7774 1.26

137 singlet∆E (eV): 7.27Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3247 106a -0.1714 6.62
94a -7.4051 109a 0.2925 1.29
94a -7.4051 110a 0.4007 1.17
95a -7.1717 112a 0.6987 2.12
95a -7.1717 114a 0.7896 1.68
95a -7.1717 116a 0.9772 3.01
95a -7.1717 117a 1.0220 5.14
96a -6.9355 113a 0.7774 1.28
96a -6.9355 116a 0.9772 6.13
96a -6.9355 118a 1.2295 1.09

138 singlet∆E (eV): 7.28Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 109a 0.2925 1.91
95a -7.1717 112a 0.6987 5.35
95a -7.1717 113a 0.7774 3.87
95a -7.1717 114a 0.7896 5.6
95a -7.1717 116a 0.9772 1.43
95a -7.1717 117a 1.0220 1.39
96a -6.9355 112a 0.6987 1.68
96a -6.9355 113a 0.7774 1.1
96a -6.9355 116a 0.9772 3.05
96a -6.9355 117a 1.0220 4.04

139 singlet∆E (eV): 7.29Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 104a -0.5453 1.18
90a -8.4118 105a -0.3650 2.39
92a -8.3247 106a -0.1714 11.48
94a -7.4051 109a 0.2925 3.58
95a -7.1717 111a 0.6394 4.73
95a -7.1717 116a 0.9772 2.41
96a -6.9355 112a 0.6987 1.49
96a -6.9355 115a 0.9291 10.18
96a -6.9355 116a 0.9772 2.26
96a -6.9355 118a 1.2295 2.56

140 singlet∆E (eV): 7.30Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 105a -0.3650 6.93
91a -8.4038 105a -0.3650 4.54
92a -8.3247 106a -0.1714 33.62
92a -8.3247 108a 0.1035 1.17
92a -8.3247 110a 0.4007 1.35
95a -7.1717 111a 0.6394 1.76
95a -7.1717 117a 1.0220 1.24
96a -6.9355 115a 0.9291 1.32
96a -6.9355 116a 0.9772 2.34
96a -6.9355 117a 1.0220 10.45

141 singlet∆E (eV): 7.31Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 105a -0.3650 5.67
91a -8.4038 105a -0.3650 5.61
92a -8.3247 106a -0.1714 10.45
94a -7.4051 109a 0.2925 4.82
94a -7.4051 110a 0.4007 1.97
94a -7.4051 111a 0.6394 1.18
95a -7.1717 111a 0.6394 6.64
95a -7.1717 112a 0.6987 5.79
95a -7.1717 114a 0.7896 1.67
95a -7.1717 117a 1.0220 2.47

142 singlet∆E (eV): 7.31Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 105a -0.3650 7.73
91a -8.4038 105a -0.3650 5.29
92a -8.3247 106a -0.1714 8.51
94a -7.4051 109a 0.2925 1.03
94a -7.4051 110a 0.4007 1.76
94a -7.4051 111a 0.6394 3.61
94a -7.4051 114a 0.7896 1.25
95a -7.1717 111a 0.6394 3.58
95a -7.1717 112a 0.6987 2.14
95a -7.1717 113a 0.7774 1.36

143 singlet∆E (eV): 7.32Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 105a -0.3650 5.29
90a -8.4118 107a -0.0848 1.13
91a -8.4038 105a -0.3650 1.48
91a -8.4038 107a -0.0848 1.03
94a -7.4051 111a 0.6394 2.58
94a -7.4051 115a 0.9291 1
94a -7.4051 116a 0.9772 1.06
95a -7.1717 111a 0.6394 1.02
95a -7.1717 112a 0.6987 8.26
95a -7.1717 114a 0.7896 6.98

144 singlet∆E (eV): 7.32Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 105a -0.3650 16.37
91a -8.4038 105a -0.3650 10.98
91a -8.4038 106a -0.1714 2.03
92a -8.3247 106a -0.1714 1.09
94a -7.4051 111a 0.6394 2.52
95a -7.1717 114a 0.7896 3.09
95a -7.1717 115a 0.9291 2.21
96a -6.9355 115a 0.9291 5.23
96a -6.9355 116a 0.9772 1.09
96a -6.9355 117a 1.0220 3.55

145 singlet∆E (eV): 7.34Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 105a -0.3650 2.31
91a -8.4038 105a -0.3650 1.21
91a -8.4038 106a -0.1714 1.74
94a -7.4051 109a 0.2925 1.31
94a -7.4051 115a 0.9291 1.29
94a -7.4051 117a 1.0220 1.21
95a -7.1717 111a 0.6394 5.26
95a -7.1717 112a 0.6987 7.8
95a -7.1717 113a 0.7774 1.48
95a -7.1717 115a 0.9291 1.85

146 singlet∆E (eV): 7.35Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 105a -0.3650 3.02
92a -8.3247 106a -0.1714 1.09
94a -7.4051 115a 0.9291 3.27
95a -7.1717 116a 0.9772 12.77
96a -6.9355 113a 0.7774 1.71
96a -6.9355 117a 1.0220 11.07
96a -6.9355 118a 1.2295 2.94
97a -6.7161 116a 0.9772 2.29
97a -6.7161 119a 1.2778 1.13
98a -6.7014 115a 0.9291 2.6

147 singlet∆E (eV): 7.36Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4038 107a -0.0848 1.37
94a -7.4051 111a 0.6394 1.77
94a -7.4051 112a 0.6987 3.18
94a -7.4051 113a 0.7774 2.01
94a -7.4051 116a 0.9772 1.71
95a -7.1717 112a 0.6987 4.3
95a -7.1717 113a 0.7774 9.47
95a -7.1717 115a 0.9291 7.18
95a -7.1717 116a 0.9772 2.41
95a -7.1717 117a 1.0220 2.4

148 singlet∆E (eV): 7.36Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 109a 0.2925 1.14
94a -7.4051 110a 0.4007 2.57
94a -7.4051 111a 0.6394 1.61
94a -7.4051 112a 0.6987 3.52
95a -7.1717 109a 0.2925 1.03
95a -7.1717 112a 0.6987 1.49
95a -7.1717 113a 0.7774 5.41
95a -7.1717 114a 0.7896 9.18
95a -7.1717 115a 0.9291 2.15
96a -6.9355 115a 0.9291 1.21

149 singlet∆E (eV): 7.37Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 111a 0.6394 1.3
94a -7.4051 110a 0.4007 2.62
94a -7.4051 111a 0.6394 2
94a -7.4051 112a 0.6987 6.11
95a -7.1717 110a 0.4007 1.56
95a -7.1717 112a 0.6987 1.45
95a -7.1717 113a 0.7774 7.56
95a -7.1717 115a 0.9291 3.67
95a -7.1717 117a 1.0220 11.54
96a -6.9355 115a 0.9291 2.82

150 singlet∆E (eV): 7.37Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 105a -0.3650 1.38
93a -7.5215 111a 0.6394 3.65
93a -7.5215 114a 0.7896 1.87
94a -7.4051 110a 0.4007 3.36
95a -7.1717 112a 0.6987 1.77
95a -7.1717 113a 0.7774 17.53
95a -7.1717 114a 0.7896 7.98
95a -7.1717 116a 0.9772 1.7
96a -6.9355 115a 0.9291 1.95
96a -6.9355 117a 1.0220 2.01

151 singlet∆E (eV): 7.39Osc. strength : 5.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 106a -0.1714 1.83
94a -7.4051 111a 0.6394 2.95
96a -6.9355 115a 0.9291 1.17
96a -6.9355 116a 0.9772 1.79
96a -6.9355 117a 1.0220 3.56
97a -6.7161 118a 1.2295 41.83
97a -6.7161 120a 1.3044 1.22
98a -6.7014 113a 0.7774 2.61
98a -6.7014 115a 0.9291 3.37
98a -6.7014 118a 1.2295 1.55

152 singlet∆E (eV): 7.39Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 108a 0.1035 7.32
90a -8.4118 106a -0.1714 22.23
90a -8.4118 107a -0.0848 4.44
91a -8.4038 106a -0.1714 20.19
91a -8.4038 107a -0.0848 2.77
93a -7.5215 110a 0.4007 2.29
93a -7.5215 113a 0.7774 1.1
93a -7.5215 114a 0.7896 3.98
94a -7.4051 111a 0.6394 5.02
95a -7.1717 110a 0.4007 4.17

153 singlet∆E (eV): 7.41Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 105a -0.3650 1.11
90a -8.4118 106a -0.1714 1.4
93a -7.5215 110a 0.4007 12.06
93a -7.5215 111a 0.6394 2.56
93a -7.5215 114a 0.7896 1.16
94a -7.4051 112a 0.6987 2.44
94a -7.4051 116a 0.9772 1.19
95a -7.1717 115a 0.9291 2.85
96a -6.9355 116a 0.9772 5.78
96a -6.9355 119a 1.2778 1.31

154 singlet∆E (eV): 7.41Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 104a -0.5453 1.24
89a -8.5718 105a -0.3650 9.91
90a -8.4118 106a -0.1714 4.34
91a -8.4038 106a -0.1714 2.12
91a -8.4038 107a -0.0848 2.5
93a -7.5215 109a 0.2925 3.12
93a -7.5215 110a 0.4007 30.25
95a -7.1717 113a 0.7774 1.46
95a -7.1717 115a 0.9291 1.2
95a -7.1717 116a 0.9772 1.82

155 singlet∆E (eV): 7.43Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 105a -0.3650 1.06
89a -8.5718 108a 0.1035 1.07
90a -8.4118 106a -0.1714 6.57
90a -8.4118 107a -0.0848 1.35
91a -8.4038 106a -0.1714 1.52
91a -8.4038 107a -0.0848 1.18
93a -7.5215 110a 0.4007 2.04
93a -7.5215 111a 0.6394 2.62
93a -7.5215 113a 0.7774 1.26
93a -7.5215 114a 0.7896 1.75

156 singlet∆E (eV): 7.43Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 105a -0.3650 1.91
90a -8.4118 106a -0.1714 1.55
92a -8.3247 107a -0.0848 1.59
93a -7.5215 109a 0.2925 2.27
93a -7.5215 110a 0.4007 2.99
93a -7.5215 114a 0.7896 2.22
94a -7.4051 110a 0.4007 2.07
94a -7.4051 111a 0.6394 4.74
94a -7.4051 113a 0.7774 6.09
94a -7.4051 114a 0.7896 2.38

157 singlet∆E (eV): 7.44Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 106a -0.1714 1.36
90a -8.4118 106a -0.1714 1.32
90a -8.4118 108a 0.1035 1.28
91a -8.4038 106a -0.1714 2.22
91a -8.4038 107a -0.0848 1.51
93a -7.5215 109a 0.2925 1.17
93a -7.5215 111a 0.6394 6.45
93a -7.5215 112a 0.6987 2.07
93a -7.5215 113a 0.7774 2.2
93a -7.5215 114a 0.7896 1.83

158 singlet∆E (eV): 7.45Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 104a -0.5453 2.35
89a -8.5718 105a -0.3650 6.19
90a -8.4118 105a -0.3650 1.08
90a -8.4118 107a -0.0848 5.6
91a -8.4038 107a -0.0848 10.4
92a -8.3247 107a -0.0848 12.49
93a -7.5215 110a 0.4007 3.26
93a -7.5215 111a 0.6394 1.82
94a -7.4051 112a 0.6987 2.1
95a -7.1717 117a 1.0220 1.2

159 singlet∆E (eV): 7.45Osc. strength : 7.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 105a -0.3650 2.16
89a -8.5718 106a -0.1714 1.2
90a -8.4118 105a -0.3650 2.07
90a -8.4118 106a -0.1714 6.43
91a -8.4038 106a -0.1714 5.58
91a -8.4038 107a -0.0848 1.72
92a -8.3247 107a -0.0848 6.19
93a -7.5215 105a -0.3650 1.04
93a -7.5215 110a 0.4007 2.77
93a -7.5215 112a 0.6987 1.25

160 singlet∆E (eV): 7.46Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 104a -0.5453 1.3
89a -8.5718 105a -0.3650 5.82
90a -8.4118 106a -0.1714 1.66
93a -7.5215 111a 0.6394 1.02
94a -7.4051 111a 0.6394 4.48
94a -7.4051 112a 0.6987 9.46
94a -7.4051 113a 0.7774 2.43
94a -7.4051 116a 0.9772 1.11
94a -7.4051 117a 1.0220 1.02
95a -7.1717 117a 1.0220 5.54

161 singlet∆E (eV): 7.46Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 106a -0.1714 1.07
94a -7.4051 111a 0.6394 3.85
94a -7.4051 113a 0.7774 1.32
96a -6.9355 116a 0.9772 1.86
96a -6.9355 117a 1.0220 1.45
96a -6.9355 118a 1.2295 1.9
97a -6.7161 114a 0.7896 1.29
97a -6.7161 115a 0.9291 3.26
97a -6.7161 119a 1.2778 17.33
97a -6.7161 120a 1.3044 8.64

162 singlet∆E (eV): 7.47Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 105a -0.3650 2.39
90a -8.4118 106a -0.1714 4.6
90a -8.4118 107a -0.0848 3.11
91a -8.4038 106a -0.1714 18.84
91a -8.4038 107a -0.0848 5.67
93a -7.5215 114a 0.7896 1.03
94a -7.4051 113a 0.7774 9.57
95a -7.1717 118a 1.2295 2.32
95a -7.1717 120a 1.3044 1.1
97a -6.7161 120a 1.3044 1.26

163 singlet∆E (eV): 7.47Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 104a -0.5453 1.37
89a -8.5718 105a -0.3650 40.01
89a -8.5718 106a -0.1714 1.86
90a -8.4118 107a -0.0848 5.57
91a -8.4038 107a -0.0848 2.21
92a -8.3247 107a -0.0848 3.88
94a -7.4051 111a 0.6394 1.03
94a -7.4051 112a 0.6987 3.12
94a -7.4051 113a 0.7774 6.65
94a -7.4051 116a 0.9772 1.99

164 singlet∆E (eV): 7.48Osc. strength : 5.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 105a -0.3650 8.52
90a -8.4118 106a -0.1714 7.58
90a -8.4118 108a 0.1035 1.64
91a -8.4038 105a -0.3650 1.33
91a -8.4038 106a -0.1714 11.19
93a -7.5215 110a 0.4007 3.22
93a -7.5215 114a 0.7896 1.93
94a -7.4051 113a 0.7774 2.72
94a -7.4051 116a 0.9772 1.12
95a -7.1717 115a 0.9291 5.14

165 singlet∆E (eV): 7.49Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 106a -0.1714 2.6
90a -8.4118 106a -0.1714 4.17
90a -8.4118 108a 0.1035 1.21
91a -8.4038 107a -0.0848 1.64
92a -8.3247 107a -0.0848 9.71
93a -7.5215 114a 0.7896 2.79
94a -7.4051 111a 0.6394 6.53
94a -7.4051 113a 0.7774 1.71
94a -7.4051 115a 0.9291 1.76
94a -7.4051 117a 1.0220 2.62

166 singlet∆E (eV): 7.50Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 105a -0.3650 1.98
89a -8.5718 106a -0.1714 5.75
89a -8.5718 107a -0.0848 1.49
90a -8.4118 108a 0.1035 2.38
91a -8.4038 108a 0.1035 1.21
92a -8.3247 107a -0.0848 2.76
93a -7.5215 112a 0.6987 9.66
93a -7.5215 114a 0.7896 13.93
93a -7.5215 115a 0.9291 1.86
93a -7.5215 116a 0.9772 1.15

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 105a -0.3650 2.22
90a -8.4118 106a -0.1714 1.69
90a -8.4118 107a -0.0848 1.8
91a -8.4038 106a -0.1714 4.01
93a -7.5215 110a 0.4007 2.78
93a -7.5215 111a 0.6394 2.2
93a -7.5215 112a 0.6987 2.89
93a -7.5215 114a 0.7896 2.96
93a -7.5215 116a 0.9772 1.83
94a -7.4051 112a 0.6987 1.12

168 singlet∆E (eV): 7.51Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 106a -0.1714 3.29
90a -8.4118 107a -0.0848 1.03
91a -8.4038 107a -0.0848 1.27
93a -7.5215 114a 0.7896 1.29
94a -7.4051 112a 0.6987 1.19
95a -7.1717 114a 0.7896 1.99
95a -7.1717 117a 1.0220 1.13
96a -6.9355 118a 1.2295 2.16
97a -6.7161 118a 1.2295 2.37
97a -6.7161 119a 1.2778 9.05

169 singlet∆E (eV): 7.52Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 105a -0.3650 1.25
89a -8.5718 106a -0.1714 1.73
91a -8.4038 107a -0.0848 2.6
93a -7.5215 111a 0.6394 4.62
93a -7.5215 112a 0.6987 2.16
93a -7.5215 113a 0.7774 1.94
93a -7.5215 116a 0.9772 2.34
94a -7.4051 111a 0.6394 5.79
94a -7.4051 113a 0.7774 4.05
95a -7.1717 112a 0.6987 1.3

170 singlet∆E (eV): 7.52Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 106a -0.1714 24.46
89a -8.5718 107a -0.0848 6.67
90a -8.4118 108a 0.1035 6.01
91a -8.4038 107a -0.0848 3.97
91a -8.4038 108a 0.1035 7.11
93a -7.5215 108a 0.1035 2.08
93a -7.5215 111a 0.6394 2.11
93a -7.5215 112a 0.6987 8.77
93a -7.5215 114a 0.7896 2.85
93a -7.5215 115a 0.9291 1.12

171 singlet∆E (eV): 7.53Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 106a -0.1714 2.09
91a -8.4038 107a -0.0848 2.02
92a -8.3247 107a -0.0848 2.89
93a -7.5215 111a 0.6394 7.07
93a -7.5215 112a 0.6987 4.56
93a -7.5215 113a 0.7774 1.22
93a -7.5215 114a 0.7896 3.82
94a -7.4051 111a 0.6394 2.02
94a -7.4051 112a 0.6987 4.68
94a -7.4051 113a 0.7774 1.01

172 singlet∆E (eV): 7.55Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 106a -0.1714 6.61
90a -8.4118 107a -0.0848 36.61
91a -8.4038 107a -0.0848 1.39
92a -8.3247 107a -0.0848 13.41
94a -7.4051 117a 1.0220 1.06
96a -6.9355 119a 1.2778 1.36
100a -6.1279 125a 1.9904 3.66
100a -6.1279 126a 2.0577 4.23
100a -6.1279 127a 2.1871 9.76
100a -6.1279 129a 2.3082 1.46

173 singlet∆E (eV): 7.56Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 106a -0.1714 1.3
91a -8.4038 106a -0.1714 2.22
91a -8.4038 107a -0.0848 12.24
92a -8.3247 107a -0.0848 21.04
93a -7.5215 111a 0.6394 1.79
94a -7.4051 111a 0.6394 2.29
94a -7.4051 112a 0.6987 4.98
96a -6.9355 119a 1.2778 19.59
96a -6.9355 120a 1.3044 5.35
97a -6.7161 121a 1.5905 1.11

174 singlet∆E (eV): 7.57Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 107a -0.0848 1.44
91a -8.4038 106a -0.1714 3.37
91a -8.4038 107a -0.0848 9.14
92a -8.3247 107a -0.0848 7.06
96a -6.9355 116a 0.9772 2.78
96a -6.9355 119a 1.2778 31.01
96a -6.9355 120a 1.3044 2.74
96a -6.9355 121a 1.5905 1.02
99a -6.5605 121a 1.5905 4.16
100a -6.1279 123a 1.8087 1.61

175 singlet∆E (eV): 7.58Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 106a -0.1714 2.37
90a -8.4118 107a -0.0848 11.85
91a -8.4038 106a -0.1714 1.25
91a -8.4038 107a -0.0848 10.6
93a -7.5215 111a 0.6394 3.82
93a -7.5215 112a 0.6987 2.69
93a -7.5215 114a 0.7896 2.45
94a -7.4051 111a 0.6394 1.21
94a -7.4051 112a 0.6987 1.58
94a -7.4051 114a 0.7896 4.58

176 singlet∆E (eV): 7.59Osc. strength : 6.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6219 104a -0.5453 1.92
88a -9.6219 105a -0.3650 3.4
90a -8.4118 106a -0.1714 1.21
90a -8.4118 107a -0.0848 4.65
91a -8.4038 107a -0.0848 3.25
93a -7.5215 112a 0.6987 1.69
93a -7.5215 114a 0.7896 2.56
94a -7.4051 112a 0.6987 1.04
94a -7.4051 113a 0.7774 3.09
94a -7.4051 114a 0.7896 1.93

177 singlet∆E (eV): 7.60Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6219 103a -0.7276 1.75
88a -9.6219 104a -0.5453 21.83
88a -9.6219 105a -0.3650 40.42
89a -8.5718 105a -0.3650 1.39
93a -7.5215 111a 0.6394 4.76
93a -7.5215 114a 0.7896 2.95
93a -7.5215 116a 0.9772 1.13
94a -7.4051 113a 0.7774 1.53
96a -6.9355 120a 1.3044 1.02
97a -6.7161 121a 1.5905 1.42

178 singlet∆E (eV): 7.61Osc. strength : 2.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3247 107a -0.0848 1.17
93a -7.5215 111a 0.6394 2.19
93a -7.5215 112a 0.6987 2.14
93a -7.5215 114a 0.7896 1.33
93a -7.5215 116a 0.9772 1.07
96a -6.9355 116a 0.9772 1.46
96a -6.9355 120a 1.3044 10.75
96a -6.9355 121a 1.5905 1.3
97a -6.7161 116a 0.9772 1.37
97a -6.7161 117a 1.0220 1.77

179 singlet∆E (eV): 7.61Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6219 104a -0.5453 5.92
88a -9.6219 105a -0.3650 11.01
93a -7.5215 111a 0.6394 3.39
93a -7.5215 112a 0.6987 20.56
93a -7.5215 113a 0.7774 2.52
93a -7.5215 114a 0.7896 13.58
93a -7.5215 116a 0.9772 5.7
94a -7.4051 111a 0.6394 2.4
94a -7.4051 113a 0.7774 2
94a -7.4051 114a 0.7896 1.26

180 singlet∆E (eV): 7.63Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 112a 0.6987 2.96
94a -7.4051 111a 0.6394 6.5
94a -7.4051 112a 0.6987 6.28
94a -7.4051 113a 0.7774 2.24
94a -7.4051 114a 0.7896 14.11
94a -7.4051 115a 0.9291 4.15
94a -7.4051 117a 1.0220 6.21
95a -7.1717 114a 0.7896 5.64
95a -7.1717 115a 0.9291 4
95a -7.1717 118a 1.2295 2.26

181 singlet∆E (eV): 7.64Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 112a 0.6987 1.52
94a -7.4051 113a 0.7774 8.27
94a -7.4051 115a 0.9291 1.09
94a -7.4051 117a 1.0220 1.9
95a -7.1717 116a 0.9772 1.05
95a -7.1717 117a 1.0220 1.86
96a -6.9355 116a 0.9772 2.72
96a -6.9355 118a 1.2295 7.96
96a -6.9355 119a 1.2778 11.78
96a -6.9355 120a 1.3044 23.73

182 singlet∆E (eV): 7.66Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 112a 0.6987 1.77
93a -7.5215 113a 0.7774 1.33
93a -7.5215 114a 0.7896 6.58
94a -7.4051 113a 0.7774 2.16
94a -7.4051 114a 0.7896 6.72
94a -7.4051 117a 1.0220 1.75
95a -7.1717 117a 1.0220 1.81
99a -6.5605 122a 1.7356 16.15
99a -6.5605 123a 1.8087 4.6
100a -6.1279 128a 2.2413 20.12

183 singlet∆E (eV): 7.67Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 114a 0.7896 1.13
94a -7.4051 114a 0.7896 2.96
94a -7.4051 116a 0.9772 1.26
94a -7.4051 117a 1.0220 6.81
95a -7.1717 116a 0.9772 1.07
96a -6.9355 119a 1.2778 2.39
97a -6.7161 117a 1.0220 3.15
97a -6.7161 118a 1.2295 4.36
97a -6.7161 119a 1.2778 1.21
97a -6.7161 121a 1.5905 13.38

184 singlet∆E (eV): 7.68Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.5215 111a 0.6394 2.96
93a -7.5215 113a 0.7774 1.24
94a -7.4051 112a 0.6987 1.01
94a -7.4051 114a 0.7896 11.06
94a -7.4051 116a 0.9772 3.01
94a -7.4051 117a 1.0220 8.21
95a -7.1717 114a 0.7896 1.14
95a -7.1717 119a 1.2778 1.22
99a -6.5605 121a 1.5905 4.18
100a -6.1279 127a 2.1871 1.01

185 singlet∆E (eV): 7.69Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 106a -0.1714 1.54
89a -8.5718 107a -0.0848 2.94
93a -7.5215 114a 0.7896 1.97
94a -7.4051 114a 0.7896 12.7
94a -7.4051 116a 0.9772 4.85
94a -7.4051 117a 1.0220 16.26
95a -7.1717 121a 1.5905 1.13
97a -6.7161 119a 1.2778 1.21
97a -6.7161 121a 1.5905 6
97a -6.7161 124a 1.9067 2.49

186 singlet∆E (eV): 7.70Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 114a 0.7896 1.33
96a -6.9355 121a 1.5905 1.38
96a -6.9355 122a 1.7356 1.91
97a -6.7161 121a 1.5905 5.16
97a -6.7161 124a 1.9067 1.35
98a -6.7014 118a 1.2295 1.13
98a -6.7014 124a 1.9067 1.2
99a -6.5605 122a 1.7356 33.54
99a -6.5605 123a 1.8087 9.21
100a -6.1279 127a 2.1871 1.21

187 singlet∆E (eV): 7.71Osc. strength : 7.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 106a -0.1714 1.44
89a -8.5718 107a -0.0848 6.98
93a -7.5215 111a 0.6394 18.47
93a -7.5215 112a 0.6987 1.64
93a -7.5215 113a 0.7774 29.48
93a -7.5215 114a 0.7896 1.11
93a -7.5215 115a 0.9291 1.55
93a -7.5215 116a 0.9772 1.5
93a -7.5215 119a 1.2778 1.15
94a -7.4051 113a 0.7774 4.32

188 singlet∆E (eV): 7.72Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6219 101a -1.1202 1.42
88a -9.6219 107a -0.0848 1.63
89a -8.5718 106a -0.1714 20.85
89a -8.5718 107a -0.0848 50.58
90a -8.4118 108a 0.1035 1.19
91a -8.4038 108a 0.1035 1.06
93a -7.5215 111a 0.6394 2.06
93a -7.5215 113a 0.7774 3.99
94a -7.4051 117a 1.0220 1.58
95a -7.1717 118a 1.2295 1.23

189 singlet∆E (eV): 7.73Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 107a -0.0848 1.08
93a -7.5215 111a 0.6394 3.85
93a -7.5215 112a 0.6987 2.49
93a -7.5215 113a 0.7774 9.58
94a -7.4051 112a 0.6987 2.27
94a -7.4051 113a 0.7774 3.39
94a -7.4051 114a 0.7896 1.37
94a -7.4051 115a 0.9291 2.99
95a -7.1717 112a 0.6987 1.02
95a -7.1717 115a 0.9291 2.91

190 singlet∆E (eV): 7.75Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3247 108a 0.1035 8.89
97a -6.7161 119a 1.2778 4.09
97a -6.7161 120a 1.3044 1.59
97a -6.7161 121a 1.5905 1.29
97a -6.7161 122a 1.7356 1.7
97a -6.7161 123a 1.8087 10.59
97a -6.7161 124a 1.9067 4.28
97a -6.7161 129a 2.3082 1.71
98a -6.7014 119a 1.2778 4.37
98a -6.7014 120a 1.3044 2.58

191 singlet∆E (eV): 7.76Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5718 107a -0.0848 1.13
93a -7.5215 113a 0.7774 4.72
93a -7.5215 114a 0.7896 1.3
94a -7.4051 112a 0.6987 4.21
94a -7.4051 115a 0.9291 11.5
94a -7.4051 116a 0.9772 2.21
94a -7.4051 117a 1.0220 1.19
95a -7.1717 112a 0.6987 1.02
95a -7.1717 115a 0.9291 9.19
95a -7.1717 116a 0.9772 8.77

192 singlet∆E (eV): 7.78Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6219 101a -1.1202 50.78
88a -9.6219 102a -0.9046 1.16
88a -9.6219 106a -0.1714 8.99
88a -9.6219 107a -0.0848 16.11
89a -8.5718 106a -0.1714 1.26
89a -8.5718 107a -0.0848 2.34
92a -8.3247 108a 0.1035 2.92
99a -6.5605 124a 1.9067 6.58

193 singlet∆E (eV): 7.79Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6219 101a -1.1202 6.77
88a -9.6219 106a -0.1714 1.13
88a -9.6219 107a -0.0848 1.93
92a -8.3247 108a 0.1035 9.71
94a -7.4051 115a 0.9291 1.19
95a -7.1717 115a 0.9291 1.18
96a -6.9355 119a 1.2778 3.27
96a -6.9355 120a 1.3044 1.97
96a -6.9355 122a 1.7356 1.44
98a -6.7014 121a 1.5905 2.06

194 singlet∆E (eV): 7.79Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3247 106a -0.1714 1.37
92a -8.3247 108a 0.1035 62.63
92a -8.3247 111a 0.6394 1.17
97a -6.7161 123a 1.8087 1.04
98a -6.7014 123a 1.8087 1.79
99a -6.5605 124a 1.9067 7.63
100a -6.1279 130a 2.3409 4.66

195 singlet∆E (eV): 7.80Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 115a 0.9291 6.39
95a -7.1717 115a 0.9291 1.38
96a -6.9355 121a 1.5905 2.8
97a -6.7161 121a 1.5905 2.17
99a -6.5605 123a 1.8087 7.5
99a -6.5605 124a 1.9067 15.82
99a -6.5605 125a 1.9904 3.69
99a -6.5605 126a 2.0577 7.33
100a -6.1279 128a 2.2413 1.2
100a -6.1279 129a 2.3082 1.18

196 singlet∆E (eV): 7.82Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4051 113a 0.7774 3.9
94a -7.4051 115a 0.9291 6.49
94a -7.4051 116a 0.9772 1.91
94a -7.4051 117a 1.0220 1.61
95a -7.1717 115a 0.9291 3.27
95a -7.1717 118a 1.2295 16.05
95a -7.1717 120a 1.3044 3.92
96a -6.9355 118a 1.2295 1.44
96a -6.9355 119a 1.2778 1.14
96a -6.9355 120a 1.3044 1.13

197 singlet∆E (eV): 7.85Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 108a 0.1035 2.08
91a -8.4038 108a 0.1035 1.49
94a -7.4051 113a 0.7774 2.11
94a -7.4051 117a 1.0220 2.54
95a -7.1717 115a 0.9291 1.14
95a -7.1717 118a 1.2295 6.72
95a -7.1717 119a 1.2778 2.97
95a -7.1717 120a 1.3044 2.35
96a -6.9355 120a 1.3044 1.2
96a -6.9355 121a 1.5905 9.38

198 singlet∆E (eV): 7.85Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 108a 0.1035 3.52
91a -8.4038 108a 0.1035 6.14
94a -7.4051 116a 0.9772 1.34
95a -7.1717 118a 1.2295 2.8
96a -6.9355 120a 1.3044 1.03
96a -6.9355 122a 1.7356 1.17
97a -6.7161 119a 1.2778 1.37
97a -6.7161 120a 1.3044 4.91
97a -6.7161 122a 1.7356 24.29
97a -6.7161 123a 1.8087 1.31

199 singlet∆E (eV): 7.86Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.4118 108a 0.1035 3.11
91a -8.4038 108a 0.1035 5.07
94a -7.4051 113a 0.7774 1.21
94a -7.4051 116a 0.9772 5.9
95a -7.1717 115a 0.9291 1.23
95a -7.1717 118a 1.2295 7.95
96a -6.9355 121a 1.5905 5.14
97a -6.7161 118a 1.2295 1.06
97a -6.7161 121a 1.5905 1.69
97a -6.7161 122a 1.7356 2.61

200 singlet∆E (eV): 7.87Osc. strength : 9.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4038 108a 0.1035 1.33
93a -7.5215 116a 0.9772 2.47
94a -7.4051 112a 0.6987 1.37
94a -7.4051 113a 0.7774 1.76
94a -7.4051 114a 0.7896 1.6
94a -7.4051 115a 0.9291 21.95
94a -7.4051 116a 0.9772 24.12
94a -7.4051 117a 1.0220 2.77
94a -7.4051 120a 1.3044 1.03
95a -7.1717 113a 0.7774 1.14

Final results

Total Energy -1953.39201847 Eh
Final Single Point Energy -1953.29838597
CPCM Dielectric -0.07049816 Eh
Nuclear Repulsion 2658.58418962 Eh

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