GENERAL INFO

Title: /Principal_dataset/3i 3i-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328701
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H12N6O2S3
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 C21 1.665501
S2 C19 1.665229
H3 C11 1.081056
N4 C22 1.325784
N4 H29 1.023375
N4 H28 1.008135
N5 H30 1.018361
N5 H31 1.009023
N5 C16 1.330794
O6 C25 1.242145
O7 C15 1.240189
C8 C12 1.506711
C8 C14 1.511957
C8 H34 1.094583
C8 C24 1.507520
C9 C10 1.419780
C9 C11 1.361149
C9 H35 1.083095
C10 C12 1.363808
C10 H36 1.082355
C11 S13 1.709597
C12 S13 1.720371
C14 C15 1.413060
C14 C16 1.387795
C15 N17 1.392685
C16 N18 1.368974
N17 C19 1.344084
N17 H33 1.012295
N18 C19 1.352546
N18 H27 1.012185
N20 C22 1.372107
N20 H26 1.012310
N20 C21 1.351568
C21 N23 1.345274
C22 C24 1.386462
N23 C25 1.390860
N23 H32 1.012304
C24 C25 1.413682

Solvation input

CPCM Dielectric -0.06802509Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2174.94313872 Eh
Nuclear Repulsion 2556.39690190 Eh
Electronic Energy -4731.34004062 Eh
One Electron Energy -8069.50976703 Eh
Two Electron Energy 3338.16972641 Eh
Potential Energy -4342.68317160 Eh
Kinetic Energy 2167.74003287 Eh
Virial Ratio 2.00332286

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.18955 4.08120 -0.10835
y 3.59988 -3.68054 -0.08066
z 2.55422 -2.49894 0.05528
μ [Debye] 0.37097

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 -79.928821 0.00 0 0.0000
1 singlet -79.778224 4.10 33052 302.556 7.53E-04 -8.28E-02 2.22E-02 1.20E-02 8.66E-02
2 singlet -79.777783 4.11 33149 301.673 3.67E-04 5.73E-02 1.83E-02 -4.95E-03 6.04E-02
3 singlet -79.772022 4.27 34413 290.589 4.52E-01 -2.03 -4.15E-01 -1.22E-01 2.08
4 singlet -79.762646 4.52 36471 274.193 2.99E-02 -2.13E-01 3.63E-01 3.05E-01 5.20E-01
5 singlet -79.759518 4.61 37158 269.127 4.83E-02 -2.27E-01 3.73E-01 4.86E-01 6.54E-01
6 singlet -79.756808 4.68 37752 264.888 1.28E-01 9.79E-03 -7.90E-01 -7.02E-01 1.05
7 singlet -79.752616 4.79 38672 258.586 9.92E-02 2.83E-02 7.66E-01 -5.07E-01 9.19E-01
8 singlet -79.752229 4.81 38757 258.019 9.41E-02 -8.73E-01 -1.15E-01 -1.52E-01 8.94E-01
9 singlet -79.748486 4.91 39579 252.664 1.07E-01 9.31E-01 9.58E-02 -1.32E-01 9.45E-01
10 singlet -79.747250 4.94 39850 250.943 1.23E-01 -2.02E-01 7.77E-01 6.15E-01 1.01
11 singlet -79.745957 4.98 40134 249.169 2.65E-02 2.92E-02 -1.03E-01 4.54E-01 4.66E-01
12 singlet -79.744352 5.02 40486 247.001 1.00E-02 8.57E-02 -1.73E-01 2.09E-01 2.85E-01
13 singlet -79.742949 5.06 40794 245.137 3.27E-02 4.82E-01 1.66E-01 6.01E-02 5.13E-01
14 singlet -79.741455 5.10 41122 243.182 2.84E-02 4.60E-01 1.64E-02 1.24E-01 4.77E-01
15 singlet -79.740504 5.12 41331 241.954 5.06E-03 1.95E-01 1.62E-02 4.35E-02 2.00E-01
16 singlet -79.739515 5.15 41548 240.690 6.11E-02 -6.44E-01 -2.54E-01 6.45E-02 6.96E-01
17 singlet -79.737316 5.21 42030 237.926 1.20E-02 2.87E-01 8.93E-02 6.32E-02 3.07E-01
18 singlet -79.736284 5.24 42257 236.651 7.21E-03 -2.08E-01 -5.25E-02 9.87E-02 2.37E-01
19 singlet -79.734835 5.28 42575 234.883 8.36E-03 -1.46E-01 -2.02E-01 -4.37E-02 2.54E-01
20 singlet -79.733808 5.31 42800 233.646 2.16E-02 2.96E-01 2.56E-01 1.11E-01 4.07E-01
21 singlet -79.733471 5.32 42874 233.244 1.70E-01 1.03 4.68E-01 1.57E-01 1.14
22 singlet -79.729969 5.41 43643 229.136 4.51E-02 -5.50E-02 -5.06E-01 -2.85E-01 5.83E-01
23 singlet -79.729031 5.44 43849 228.059 1.52E-01 1.02 3.01E-01 3.18E-02 1.07
24 singlet -79.728827 5.44 43893 227.828 5.57E-02 -6.11E-01 -1.25E-01 1.69E-01 6.46E-01
25 singlet -79.727329 5.48 44222 226.134 7.43E-02 1.58E-01 -4.58E-01 -5.64E-01 7.44E-01
26 singlet -79.724100 5.57 44931 222.567 5.92E-03 -1.06E-01 1.36E-01 1.16E-01 2.08E-01
27 singlet -79.723689 5.58 45021 222.121 1.88E-02 1.14E-02 1.57E-01 3.35E-01 3.70E-01
28 singlet -79.722438 5.62 45296 220.774 2.48E-02 1.60E-01 -3.72E-01 1.25E-01 4.24E-01
29 singlet -79.721595 5.64 45481 219.876 9.92E-03 6.91E-02 -1.67E-01 1.97E-01 2.68E-01
30 singlet -79.721035 5.65 45604 219.283 3.23E-02 6.87E-02 3.91E-01 -2.74E-01 4.82E-01
31 singlet -79.721013 5.65 45608 219.261 4.51E-02 -1.56E-01 3.12E-01 -4.51E-01 5.70E-01
32 singlet -79.720355 5.67 45753 218.569 2.68E-02 -1.43E-01 -3.00E-01 2.86E-01 4.39E-01
33 singlet -79.719227 5.70 46000 217.392 1.21E-02 -8.52E-02 2.51E-01 1.27E-01 2.95E-01
34 singlet -79.718372 5.73 46188 216.508 7.02E-02 -6.28E-02 5.95E-01 3.76E-01 7.07E-01
35 singlet -79.716868 5.77 46518 214.972 2.05E-02 -3.37E-01 1.65E-01 6.04E-02 3.80E-01
36 singlet -79.716808 5.77 46531 214.912 7.11E-03 4.47E-02 -1.36E-01 -1.72E-01 2.24E-01
37 singlet -79.715725 5.80 46769 213.819 1.35E-02 -1.29E-01 -8.31E-02 2.67E-01 3.08E-01
38 singlet -79.715001 5.82 46928 213.096 2.92E-02 3.55E-01 2.59E-01 1.06E-01 4.52E-01
39 singlet -79.714122 5.84 47121 212.223 1.38E-02 8.40E-02 2.41E-01 1.77E-01 3.11E-01
40 singlet -79.714074 5.84 47131 212.176 3.31E-02 -4.20E-01 -2.20E-01 7.71E-02 4.81E-01
41 singlet -79.713399 5.86 47279 211.511 3.64E-03 -1.48E-01 -4.59E-02 3.62E-02 1.59E-01
42 singlet -79.713139 5.87 47337 211.255 3.21E-02 2.62E-01 -3.70E-01 -1.30E-01 4.72E-01
43 singlet -79.711580 5.91 47679 209.740 2.86E-03 1.33E-01 -4.35E-02 6.47E-03 1.40E-01
44 singlet -79.711235 5.92 47754 209.408 8.30E-02 -5.65E-01 2.86E-01 -4.13E-01 7.56E-01
45 singlet -79.710294 5.95 47961 208.505 1.12E-02 -6.79E-03 -1.79E-01 2.11E-01 2.77E-01
46 singlet -79.710049 5.95 48015 208.272 8.20E-02 -3.03E-01 6.32E-01 -2.65E-01 7.49E-01
47 singlet -79.708815 5.99 48285 207.104 1.02E-01 2.63E-01 -6.17E-01 4.97E-01 8.36E-01
48 singlet -79.708288 6.00 48401 206.609 2.83E-04 -2.27E-02 -3.26E-02 -1.84E-02 4.39E-02
49 singlet -79.706986 6.04 48687 205.396 5.14E-02 5.19E-02 -4.54E-01 3.72E-01 5.89E-01
50 singlet -79.706134 6.06 48874 204.610 3.14E-03 9.37E-03 8.71E-02 -1.16E-01 1.45E-01
51 singlet -79.704465 6.10 49240 203.088 1.15E-02 -1.91E-01 -1.18E-01 -1.62E-01 2.77E-01
52 singlet -79.703770 6.12 49393 202.461 2.30E-03 7.72E-02 -2.79E-02 9.26E-02 1.23E-01
53 singlet -79.703432 6.13 49467 202.158 4.66E-03 1.25E-01 -4.10E-02 -1.16E-01 1.76E-01
54 singlet -79.702168 6.17 49744 201.030 4.13E-02 -1.45E-01 3.62E-01 3.47E-01 5.23E-01
55 singlet -79.700901 6.20 50022 199.913 2.43E-03 2.29E-02 1.21E-01 -2.73E-02 1.26E-01
56 singlet -79.700492 6.21 50112 199.554 5.80E-03 7.40E-02 2.17E-02 -1.79E-01 1.95E-01
57 singlet -79.700111 6.22 50196 199.222 7.13E-05 -5.72E-03 -8.72E-03 1.89E-02 2.16E-02
58 singlet -79.699799 6.23 50264 198.950 3.47E-04 -6.81E-03 -4.70E-02 -4.30E-03 4.77E-02
59 singlet -79.699248 6.25 50385 198.473 4.60E-03 2.82E-03 -1.03E-01 1.38E-01 1.73E-01
60 singlet -79.698959 6.25 50449 198.224 1.19E-02 1.02E-01 2.15E-01 -1.43E-01 2.78E-01
61 singlet -79.698739 6.26 50497 198.034 4.11E-03 -1.03E-02 -1.02E-01 1.27E-01 1.63E-01
62 singlet -79.698371 6.27 50578 197.718 3.07E-03 8.18E-02 2.01E-03 1.15E-01 1.41E-01
63 singlet -79.697798 6.29 50703 197.227 1.15E-02 1.32E-01 -2.02E-01 -1.27E-01 2.73E-01
64 singlet -79.696557 6.32 50976 196.174 4.93E-03 6.80E-02 -1.63E-01 -2.19E-02 1.78E-01
65 singlet -79.696198 6.33 51055 195.871 9.48E-03 1.19E-01 -1.17E-01 -1.81E-01 2.47E-01
66 singlet -79.695828 6.34 51136 195.560 1.45E-02 2.87E-01 4.37E-02 9.41E-02 3.06E-01
67 singlet -79.695456 6.35 51217 195.248 5.39E-03 -1.50E-01 1.30E-02 1.08E-01 1.86E-01
68 singlet -79.694737 6.37 51375 194.648 1.28E-03 -1.25E-02 -1.83E-02 8.80E-02 9.08E-02
69 singlet -79.694448 6.38 51439 194.408 2.63E-03 -6.45E-02 -6.49E-02 -9.20E-02 1.29E-01
70 singlet -79.694022 6.39 51532 194.056 1.33E-02 -2.58E-01 6.02E-03 -1.35E-01 2.92E-01
71 singlet -79.693872 6.39 51565 193.932 2.10E-03 -1.74E-02 8.58E-02 -7.57E-02 1.15E-01
72 singlet -79.693415 6.41 51665 193.555 2.69E-02 1.00E-01 -3.57E-01 -1.84E-01 4.14E-01
73 singlet -79.692549 6.43 51855 192.846 4.04E-03 -7.52E-02 -1.40E-01 1.73E-02 1.60E-01
74 singlet -79.692278 6.44 51915 192.625 1.30E-03 -7.85E-02 -1.89E-02 4.16E-02 9.09E-02
75 singlet -79.691967 6.45 51983 192.372 2.05E-03 4.21E-02 -7.46E-02 -7.52E-02 1.14E-01
76 singlet -79.691461 6.46 52094 191.962 3.00E-02 -1.15E-01 -2.65E-01 -3.25E-01 4.36E-01
77 singlet -79.690592 6.48 52285 191.262 4.03E-03 -6.23E-02 1.09E-01 9.81E-02 1.59E-01
78 singlet -79.689867 6.50 52444 190.681 4.75E-03 7.98E-02 -1.48E-01 3.64E-02 1.72E-01
79 singlet -79.689060 6.52 52621 190.039 9.76E-04 -3.10E-02 -6.50E-02 3.01E-02 7.81E-02
80 singlet -79.688530 6.54 52737 189.621 4.43E-03 4.29E-02 -1.47E-01 6.49E-02 1.66E-01
81 singlet -79.687588 6.56 52944 188.880 5.81E-03 7.95E-03 1.79E-01 -6.11E-02 1.90E-01
82 singlet -79.687357 6.57 52995 188.699 1.70E-03 2.10E-02 9.74E-02 2.55E-02 1.02E-01
83 singlet -79.685426 6.62 53419 187.202 3.28E-02 -1.46E-01 4.07E-01 -1.20E-01 4.49E-01
84 singlet -79.684938 6.64 53526 186.828 1.63E-03 -5.35E-02 5.56E-02 6.37E-02 1.00E-01
85 singlet -79.684804 6.64 53555 186.725 6.04E-03 3.32E-02 1.69E-01 -8.55E-02 1.92E-01
86 singlet -79.684317 6.65 53662 186.353 2.01E-02 -1.17E-01 1.88E-01 -2.72E-01 3.51E-01
87 singlet -79.683215 6.68 53904 185.517 1.34E-03 8.51E-02 2.87E-02 1.20E-02 9.07E-02
88 singlet -79.682556 6.70 54049 185.020 4.51E-02 -7.91E-02 4.38E-01 -2.77E-01 5.24E-01
89 singlet -79.682312 6.71 54102 184.837 1.71E-02 2.58E-01 -1.93E-01 -3.73E-03 3.23E-01
90 singlet -79.681452 6.73 54291 184.195 2.01E-01 3.42E-01 7.75E-01 -7.08E-01 1.10
91 singlet -79.681041 6.74 54381 183.889 8.31E-02 3.78E-02 -5.79E-01 4.07E-01 7.09E-01
92 singlet -79.680534 6.76 54492 183.514 5.01E-01 2.50E-01 1.35 -1.06 1.74
93 singlet -79.680213 6.76 54563 183.276 4.34E-02 3.27E-01 -1.06E-01 3.78E-01 5.11E-01
94 singlet -79.679579 6.78 54702 182.810 3.75E-02 4.36E-01 1.74E-01 -7.27E-02 4.75E-01
95 singlet -79.679107 6.79 54806 182.465 4.61E-02 4.28E-01 3.06E-01 -4.36E-03 5.26E-01
96 singlet -79.679066 6.80 54815 182.435 9.48E-02 -1.85E-01 6.46E-01 -3.41E-01 7.54E-01
97 singlet -79.678546 6.81 54929 182.056 1.50E-02 2.70E-01 -9.88E-02 8.41E-02 3.00E-01
98 singlet -79.678211 6.82 55002 181.813 1.25E-02 -1.74E-01 4.35E-02 2.07E-01 2.74E-01
99 singlet -79.677739 6.83 55106 181.471 1.43E-02 1.35E-02 1.91E-01 -2.20E-01 2.92E-01
100 singlet -79.677673 6.83 55120 181.423 7.56E-03 7.56E-02 1.95E-01 3.35E-02 2.12E-01
101 singlet -79.677256 6.85 55212 181.123 1.43E-02 2.47E-01 1.55E-01 1.69E-02 2.92E-01
102 singlet -79.676759 6.86 55321 180.766 7.64E-03 -1.20E-01 -1.18E-01 -1.30E-01 2.13E-01
103 singlet -79.676498 6.87 55378 180.578 6.06E-03 -3.02E-02 7.03E-02 -1.73E-01 1.89E-01
104 singlet -79.676262 6.87 55430 180.409 1.05E-02 1.37E-01 1.04E-01 1.80E-01 2.50E-01
105 singlet -79.675983 6.88 55491 180.210 4.24E-02 -4.99E-01 -4.94E-02 -1.23E-03 5.01E-01
106 singlet -79.675512 6.89 55595 179.876 2.39E-02 1.37E-01 -1.28E-01 3.26E-01 3.76E-01
107 singlet -79.675105 6.90 55684 179.587 1.84E-02 -2.35E-01 1.83E-01 1.40E-01 3.30E-01
108 singlet -79.674765 6.91 55759 179.346 5.65E-02 -3.26E-01 4.45E-01 -1.67E-01 5.77E-01
109 singlet -79.674585 6.92 55798 179.220 5.85E-02 2.31E-01 -2.65E-01 4.70E-01 5.87E-01
110 singlet -79.674208 6.93 55881 178.954 2.65E-02 -2.79E-01 1.22E-01 -2.51E-01 3.95E-01
111 singlet -79.674130 6.93 55898 178.899 1.02E-02 -7.75E-02 1.77E-01 -1.50E-01 2.45E-01
112 singlet -79.673967 6.93 55934 178.785 7.19E-02 2.66E-01 -3.75E-01 4.60E-01 6.50E-01
113 singlet -79.673537 6.95 56028 178.484 6.23E-03 1.53E-02 1.84E-01 -4.66E-02 1.91E-01
114 singlet -79.673142 6.96 56115 178.208 4.11E-02 2.86E-01 -7.54E-02 3.92E-01 4.91E-01
115 singlet -79.672485 6.98 56259 177.751 5.85E-02 -1.24E-01 4.11E-01 -3.96E-01 5.85E-01
116 singlet -79.671931 6.99 56380 177.368 1.56E-02 2.68E-01 1.22E-01 6.35E-02 3.01E-01
117 singlet -79.671453 7.00 56485 177.039 5.04E-03 -4.19E-02 6.96E-02 1.50E-01 1.71E-01
118 singlet -79.671383 7.01 56501 176.991 3.17E-03 3.81E-02 1.38E-02 -1.29E-01 1.36E-01
119 singlet -79.670765 7.02 56636 176.567 1.81E-02 1.74E-01 -1.33E-01 2.39E-01 3.24E-01
120 singlet -79.670751 7.02 56640 176.557 5.54E-02 1.87E-01 5.00E-02 -5.33E-01 5.67E-01
121 singlet -79.670587 7.03 56676 176.445 3.06E-02 1.61E-01 -3.88E-01 -2.58E-02 4.21E-01
122 singlet -79.670218 7.04 56756 176.193 2.24E-02 -1.14E-01 3.09E-01 1.47E-01 3.61E-01
123 singlet -79.669661 7.05 56879 175.815 7.63E-04 5.71E-02 3.37E-02 3.57E-03 6.64E-02
124 singlet -79.669147 7.07 56992 175.466 1.90E-03 -9.12E-02 1.26E-02 4.99E-02 1.04E-01
125 singlet -79.668520 7.08 57129 175.044 1.96E-02 -1.95E-01 -2.60E-01 -8.63E-02 3.36E-01
126 singlet -79.668249 7.09 57189 174.861 3.99E-03 3.35E-02 1.09E-01 -9.97E-02 1.51E-01
127 singlet -79.667620 7.11 57327 174.440 1.44E-02 -1.98E-01 -5.08E-02 -2.02E-01 2.88E-01
128 singlet -79.667426 7.11 57369 174.311 8.10E-02 -5.19E-02 6.12E-01 -2.94E-01 6.82E-01
129 singlet -79.666610 7.14 57548 173.768 4.76E-03 -4.19E-03 -1.59E-01 -4.22E-02 1.65E-01
130 singlet -79.666373 7.14 57600 173.612 8.63E-03 5.65E-02 -2.03E-01 -7.02E-02 2.22E-01
131 singlet -79.665797 7.16 57727 173.231 2.36E-02 1.57E-01 1.29E-01 -3.04E-01 3.66E-01
132 singlet -79.665283 7.17 57840 172.894 1.36E-02 1.03E-02 2.51E-01 1.19E-01 2.78E-01
133 singlet -79.664930 7.18 57917 172.663 5.84E-04 -3.57E-02 2.82E-02 3.53E-02 5.76E-02
134 singlet -79.664815 7.18 57942 172.587 2.95E-02 -4.63E-02 -2.93E-01 2.81E-01 4.09E-01
135 singlet -79.664233 7.20 58070 172.208 2.74E-02 -2.65E-01 -2.55E-01 1.41E-01 3.94E-01
136 singlet -79.664029 7.21 58115 172.075 1.11E-02 -1.16E-01 1.44E-01 -1.70E-01 2.51E-01
137 singlet -79.663429 7.22 58247 171.686 2.34E-02 -1.11E-02 3.22E-01 -1.68E-01 3.64E-01
138 singlet -79.662883 7.24 58366 171.333 3.92E-02 3.64E-01 1.54E-01 2.54E-01 4.70E-01
139 singlet -79.662780 7.24 58389 171.267 3.14E-02 3.82E-01 -1.73E-01 3.32E-02 4.21E-01
140 singlet -79.661947 7.26 58572 170.733 8.31E-03 1.38E-01 7.77E-02 -1.46E-01 2.16E-01
141 singlet -79.661805 7.27 58603 170.642 4.14E-03 -5.78E-02 -1.38E-01 -2.74E-02 1.52E-01
142 singlet -79.661358 7.28 58701 170.356 3.08E-02 3.67E-01 -1.95E-01 -6.72E-03 4.16E-01
143 singlet -79.661178 7.28 58741 170.242 2.13E-02 3.23E-01 -1.15E-01 4.43E-02 3.46E-01
144 singlet -79.660690 7.30 58848 169.932 1.04E-02 -2.16E-01 -9.58E-02 -4.65E-02 2.41E-01
145 singlet -79.660597 7.30 58868 169.873 4.91E-03 8.53E-02 4.41E-02 1.35E-01 1.65E-01
146 singlet -79.660336 7.31 58925 169.708 4.55E-02 -4.51E-03 4.98E-01 -7.44E-02 5.04E-01
147 singlet -79.659607 7.33 59085 169.248 3.04E-03 -1.01E-03 9.21E-02 -9.19E-02 1.30E-01
148 singlet -79.659083 7.34 59200 168.919 9.25E-03 1.41E-01 -9.44E-02 1.50E-01 2.26E-01
149 singlet -79.658876 7.35 59246 168.790 7.51E-02 5.73E-01 -2.43E-01 -1.70E-01 6.46E-01
150 singlet -79.658539 7.35 59320 168.579 8.76E-03 -2.05E-01 7.88E-02 2.36E-03 2.20E-01
151 singlet -79.658138 7.37 59408 168.330 3.94E-03 2.52E-02 9.36E-02 1.11E-01 1.47E-01
152 singlet -79.657773 7.38 59488 168.103 5.15E-02 -4.59E-01 2.66E-01 5.46E-02 5.33E-01
153 singlet -79.657285 7.39 59595 167.801 3.01E-02 -3.35E-01 -6.37E-02 -2.24E-01 4.08E-01
154 singlet -79.656952 7.40 59668 167.596 1.78E-02 8.48E-02 -3.01E-01 1.48E-02 3.13E-01
155 singlet -79.656771 7.40 59708 167.484 1.06E-02 1.86E-01 -1.16E-01 -1.02E-01 2.42E-01
156 singlet -79.656555 7.41 59755 167.351 2.83E-02 -3.68E-01 -1.06E-02 -1.42E-01 3.95E-01
157 singlet -79.656456 7.41 59777 167.291 9.57E-03 -1.98E-01 4.85E-03 1.16E-01 2.29E-01
158 singlet -79.656208 7.42 59831 167.138 7.63E-03 1.24E-01 1.56E-01 -4.39E-02 2.04E-01
159 singlet -79.655874 7.43 59905 166.933 1.15E-02 -2.50E-01 1.37E-03 -3.16E-02 2.52E-01
160 singlet -79.655514 7.44 59984 166.714 1.21E-02 -6.01E-02 1.20E-01 -2.20E-01 2.58E-01
161 singlet -79.655053 7.45 60085 166.433 1.63E-03 5.28E-02 -3.59E-02 -6.99E-02 9.47E-02
162 singlet -79.654774 7.46 60146 166.263 1.11E-02 1.86E-01 -1.05E-01 1.23E-01 2.47E-01
163 singlet -79.654642 7.46 60175 166.184 3.21E-03 8.62E-02 9.04E-02 4.40E-02 1.32E-01
164 singlet -79.654434 7.47 60221 166.057 9.18E-03 -1.01E-01 1.57E-01 1.23E-01 2.24E-01
165 singlet -79.654199 7.47 60272 165.915 9.74E-03 1.88E-01 1.30E-01 2.39E-02 2.30E-01
166 singlet -79.653496 7.49 60427 165.492 5.58E-03 -3.27E-02 1.18E-01 -1.23E-01 1.74E-01
167 singlet -79.653409 7.49 60446 165.440 4.48E-03 -6.67E-02 -1.23E-01 6.84E-02 1.56E-01
168 singlet -79.652882 7.51 60561 165.124 6.03E-03 -1.23E-01 -5.62E-03 -1.32E-01 1.81E-01
169 singlet -79.652335 7.52 60681 164.797 1.51E-02 -2.64E-01 9.33E-02 -6.04E-02 2.86E-01
170 singlet -79.652065 7.53 60741 164.636 4.43E-03 -1.49E-01 -3.76E-02 -1.72E-02 1.55E-01
171 singlet -79.651366 7.55 60894 164.221 6.41E-03 -9.43E-02 1.60E-01 7.70E-03 1.86E-01
172 singlet -79.651172 7.56 60937 164.107 1.26E-02 1.64E-01 -1.83E-01 8.87E-02 2.61E-01
173 singlet -79.650722 7.57 61035 163.841 1.17E-02 -2.26E-01 1.09E-01 -7.53E-03 2.51E-01
174 singlet -79.650348 7.58 61117 163.621 1.16E-02 1.98E-01 1.29E-01 8.17E-02 2.50E-01
175 singlet -79.650149 7.58 61161 163.504 2.58E-03 -6.26E-02 -6.99E-02 -7.12E-02 1.17E-01
176 singlet -79.649615 7.60 61278 163.192 3.17E-02 6.19E-03 4.12E-01 1.40E-02 4.12E-01
177 singlet -79.649000 7.61 61413 162.833 2.33E-02 3.47E-01 -2.63E-02 6.30E-02 3.54E-01
178 singlet -79.648818 7.62 61453 162.727 4.85E-03 1.02E-01 1.02E-01 7.02E-02 1.61E-01
179 singlet -79.648368 7.63 61552 162.466 2.34E-02 3.27E-01 -1.06E-01 -8.35E-02 3.53E-01
180 singlet -79.648237 7.63 61581 162.390 2.38E-02 3.54E-01 -4.10E-02 1.76E-02 3.57E-01
181 singlet -79.648055 7.64 61621 162.285 2.20E-02 -3.28E-01 7.74E-02 6.31E-02 3.43E-01
182 singlet -79.647868 7.64 61662 162.177 3.51E-03 1.33E-01 1.76E-02 -2.23E-02 1.36E-01
183 singlet -79.647466 7.66 61750 161.945 3.72E-03 -6.71E-02 1.18E-01 -3.45E-02 1.40E-01
184 singlet -79.647072 7.67 61836 161.719 2.50E-02 -3.15E-01 -6.15E-02 -1.73E-01 3.65E-01
185 singlet -79.646528 7.68 61956 161.407 1.87E-02 1.78E-01 -2.26E-01 -1.28E-01 3.15E-01
186 singlet -79.645900 7.70 62094 161.048 6.54E-03 -1.21E-01 -1.27E-01 -6.01E-02 1.86E-01
187 singlet -79.645775 7.70 62121 160.978 2.01E-02 4.02E-02 3.14E-01 7.87E-02 3.26E-01
188 singlet -79.645374 7.71 62209 160.750 1.80E-02 -2.95E-01 7.86E-02 4.13E-02 3.08E-01
189 singlet -79.645090 7.72 62271 160.589 3.60E-03 -7.11E-02 -4.66E-02 -1.08E-01 1.37E-01
190 singlet -79.644457 7.74 62410 160.231 5.46E-03 -1.11E-01 -1.12E-01 -6.12E-02 1.69E-01
191 singlet -79.643841 7.75 62546 159.885 4.59E-03 1.31E-01 -4.71E-02 6.88E-02 1.55E-01
192 singlet -79.643212 7.77 62684 159.533 1.55E-03 -6.48E-02 6.28E-02 4.98E-03 9.03E-02
193 singlet -79.642980 7.78 62734 159.404 1.20E-02 -1.08E-02 1.89E-01 1.64E-01 2.51E-01
194 singlet -79.642798 7.78 62775 159.302 5.65E-02 4.53E-01 -2.69E-01 -1.34E-01 5.44E-01
195 singlet -79.642314 7.80 62881 159.033 2.77E-03 1.32E-02 4.09E-02 1.12E-01 1.20E-01
196 singlet -79.642130 7.80 62921 158.931 1.44E-02 2.65E-01 5.91E-02 3.66E-02 2.74E-01
197 singlet -79.641973 7.81 62956 158.844 1.59E-03 8.34E-02 -3.58E-02 -1.00E-02 9.13E-02
198 singlet -79.641519 7.82 63055 158.593 1.25E-02 6.10E-02 2.48E-01 -1.18E-02 2.56E-01
199 singlet -79.641371 7.82 63088 158.511 1.13E-02 -2.07E-02 -2.42E-01 8.85E-03 2.43E-01
200 singlet -79.640771 7.84 63219 158.181 5.24E-03 -8.66E-02 -1.10E-01 -8.67E-02 1.65E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.10Osc. strength : 7.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 98a -1.1416 29.78
93a -6.7483 99a -0.9365 18.87
93a -6.7483 100a -0.7383 1.53
94a -6.7130 98a -1.1416 5.39
95a -6.7016 98a -1.1416 25.15
95a -6.7016 99a -0.9365 11.7
96a -6.4823 98a -1.1416 3.39
96a -6.4823 99a -0.9365 1.14

2 singlet∆E (eV): 4.11Osc. strength : 3.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 98a -1.1416 7.23
94a -6.7130 98a -1.1416 43.48
94a -6.7130 99a -0.9365 43.17
94a -6.7130 100a -0.7383 1.81

3 singlet∆E (eV): 4.27Osc. strength : 4.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1547 98a -1.1416 95.75

4 singlet∆E (eV): 4.52Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.4823 98a -1.1416 2.15
97a -6.1547 99a -0.9365 46.36
97a -6.1547 100a -0.7383 46.38

5 singlet∆E (eV): 4.61Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.1547 99a -0.9365 46.66
97a -6.1547 100a -0.7383 47.33

6 singlet∆E (eV): 4.68Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 98a -1.1416 5.05
94a -6.7130 98a -1.1416 1.3
96a -6.4823 98a -1.1416 87.29
97a -6.1547 99a -0.9365 2.33

7 singlet∆E (eV): 4.79Osc. strength : 9.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 1.68
87a -8.4154 99a -0.9365 1.13
90a -7.4349 100a -0.7383 2.16
96a -6.4823 100a -0.7383 4.12
97a -6.1547 101a -0.5371 84.64

8 singlet∆E (eV): 4.81Osc. strength : 9.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.7016 98a -1.1416 1.89
96a -6.4823 99a -0.9365 57.67
96a -6.4823 100a -0.7383 33.54
97a -6.1547 101a -0.5371 1.51

9 singlet∆E (eV): 4.91Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 98a -1.1416 1.22
95a -6.7016 98a -1.1416 6.28
95a -6.7016 99a -0.9365 1.2
95a -6.7016 100a -0.7383 1.08
96a -6.4823 99a -0.9365 26.08
96a -6.4823 100a -0.7383 50.53
96a -6.4823 101a -0.5371 1.53
97a -6.1547 101a -0.5371 2.67
97a -6.1547 102a -0.3634 3.2

10 singlet∆E (eV): 4.94Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 1.23
93a -6.7483 98a -1.1416 26.51
94a -6.7130 98a -1.1416 2.6
95a -6.7016 98a -1.1416 45.83
95a -6.7016 100a -0.7383 1.07
96a -6.4823 98a -1.1416 1.98
96a -6.4823 99a -0.9365 5.82
96a -6.4823 100a -0.7383 1.09
97a -6.1547 102a -0.3634 7.96

11 singlet∆E (eV): 4.98Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 98a -1.1416 1.83
95a -6.7016 98a -1.1416 2.51
95a -6.7016 100a -0.7383 4.19
96a -6.4823 99a -0.9365 3.85
96a -6.4823 100a -0.7383 1.9
96a -6.4823 102a -0.3634 1.11
97a -6.1547 102a -0.3634 76.88

12 singlet∆E (eV): 5.02Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.7130 100a -0.7383 1.26
94a -6.7130 101a -0.5371 1.14
95a -6.7016 99a -0.9365 11.51
95a -6.7016 100a -0.7383 43.65
95a -6.7016 101a -0.5371 1.82
96a -6.4823 100a -0.7383 2.6
96a -6.4823 101a -0.5371 21.77
96a -6.4823 102a -0.3634 1.31
97a -6.1547 101a -0.5371 1.06
97a -6.1547 102a -0.3634 3.19

13 singlet∆E (eV): 5.06Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1201 100a -0.7383 2.13
93a -6.7483 99a -0.9365 8.68
93a -6.7483 100a -0.7383 10.78
94a -6.7130 101a -0.5371 2.03
95a -6.7016 99a -0.9365 14.78
95a -6.7016 100a -0.7383 7.14
96a -6.4823 101a -0.5371 40.67
96a -6.4823 102a -0.3634 3.76
97a -6.1547 100a -0.7383 1.02
97a -6.1547 102a -0.3634 2.17

14 singlet∆E (eV): 5.10Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 99a -0.9365 7.7
93a -6.7483 100a -0.7383 16.73
93a -6.7483 101a -0.5371 5.72
94a -6.7130 99a -0.9365 6.95
94a -6.7130 100a -0.7383 28.01
94a -6.7130 101a -0.5371 7.57
95a -6.7016 99a -0.9365 4.29
95a -6.7016 100a -0.7383 8.77
95a -6.7016 101a -0.5371 5.07
96a -6.4823 100a -0.7383 1.02

15 singlet∆E (eV): 5.12Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 99a -0.9365 6.84
93a -6.7483 100a -0.7383 11.21
94a -6.7130 99a -0.9365 2.51
94a -6.7130 100a -0.7383 23.8
94a -6.7130 101a -0.5371 19.87
94a -6.7130 102a -0.3634 2.09
95a -6.7016 99a -0.9365 3.68
95a -6.7016 100a -0.7383 3.8
95a -6.7016 101a -0.5371 5.31
96a -6.4823 101a -0.5371 15.7

16 singlet∆E (eV): 5.15Osc. strength : 6.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 99a -0.9365 4.97
93a -6.7483 100a -0.7383 38.15
93a -6.7483 101a -0.5371 3.29
94a -6.7130 99a -0.9365 2
94a -6.7130 100a -0.7383 1.26
94a -6.7130 101a -0.5371 1.33
95a -6.7016 99a -0.9365 28.32
95a -6.7016 100a -0.7383 11.04
97a -6.1547 103a -0.1350 1.64

17 singlet∆E (eV): 5.21Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.7016 99a -0.9365 1.54
95a -6.7016 104a 0.1097 1.71
96a -6.4823 104a 0.1097 2.07
97a -6.1547 103a -0.1350 88.7

18 singlet∆E (eV): 5.24Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 98a -1.1416 3.87
93a -6.7483 99a -0.9365 2.94
94a -6.7130 98a -1.1416 42.99
94a -6.7130 99a -0.9365 40.68
94a -6.7130 100a -0.7383 4.01
94a -6.7130 101a -0.5371 3.09

19 singlet∆E (eV): 5.28Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.1201 98a -1.1416 2.48
93a -6.7483 98a -1.1416 19.74
93a -6.7483 99a -0.9365 42.28
93a -6.7483 100a -0.7383 1.72
94a -6.7130 98a -1.1416 1.21
94a -6.7130 99a -0.9365 1.61
95a -6.7016 98a -1.1416 11.86
95a -6.7016 99a -0.9365 15.54

20 singlet∆E (eV): 5.31Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 100a -0.7383 1.93
92a -7.1201 98a -1.1416 18.74
92a -7.1201 100a -0.7383 1
93a -6.7483 101a -0.5371 20.47
93a -6.7483 102a -0.3634 1.13
94a -6.7130 101a -0.5371 2.34
95a -6.7016 100a -0.7383 4.12
95a -6.7016 101a -0.5371 37.86
95a -6.7016 102a -0.3634 1.65
96a -6.4823 101a -0.5371 2.67

21 singlet∆E (eV): 5.32Osc. strength : 1.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 99a -0.9365 2.51
92a -7.1201 98a -1.1416 68.22
93a -6.7483 99a -0.9365 1.73
93a -6.7483 101a -0.5371 4.95
95a -6.7016 101a -0.5371 11.24
96a -6.4823 102a -0.3634 1.81

22 singlet∆E (eV): 5.41Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 102a -0.3634 1.32
93a -6.7483 102a -0.3634 2.88
95a -6.7016 102a -0.3634 9.01
95a -6.7016 103a -0.1350 2.46
96a -6.4823 101a -0.5371 2.5
96a -6.4823 102a -0.3634 35.35
96a -6.4823 103a -0.1350 10.44
97a -6.1547 104a 0.1097 28.2

23 singlet∆E (eV): 5.44Osc. strength : 1.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 99a -0.9365 3.16
91a -7.2732 98a -1.1416 71.98
92a -7.1201 99a -0.9365 5.92
96a -6.4823 102a -0.3634 5.32
96a -6.4823 103a -0.1350 1.2
97a -6.1547 104a 0.1097 3.44

24 singlet∆E (eV): 5.44Osc. strength : 5.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 102a -0.3634 1.17
91a -7.2732 98a -1.1416 9.02
92a -7.1201 98a -1.1416 1.39
93a -6.7483 102a -0.3634 1.65
93a -6.7483 103a -0.1350 2.05
95a -6.7016 102a -0.3634 5.83
95a -6.7016 103a -0.1350 4.56
96a -6.4823 101a -0.5371 1.91
96a -6.4823 102a -0.3634 24.1
96a -6.4823 103a -0.1350 9.87

25 singlet∆E (eV): 5.48Osc. strength : 7.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 26.51
91a -7.2732 98a -1.1416 4.28
91a -7.2732 99a -0.9365 2.7
91a -7.2732 100a -0.7383 1.03
92a -7.1201 99a -0.9365 56.48

26 singlet∆E (eV): 5.57Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 10.25
91a -7.2732 98a -1.1416 1.16
91a -7.2732 99a -0.9365 7.6
91a -7.2732 100a -0.7383 1.09
92a -7.1201 99a -0.9365 5.82
92a -7.1201 100a -0.7383 19
93a -6.7483 100a -0.7383 2.39
94a -6.7130 100a -0.7383 18.27
94a -6.7130 101a -0.5371 28.96

27 singlet∆E (eV): 5.58Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 13.27
91a -7.2732 98a -1.1416 1.15
91a -7.2732 99a -0.9365 8.85
91a -7.2732 100a -0.7383 1.88
92a -7.1201 99a -0.9365 3.9
92a -7.1201 100a -0.7383 17.72
93a -6.7483 100a -0.7383 1.63
93a -6.7483 101a -0.5371 2.06
94a -6.7130 100a -0.7383 17.21
94a -6.7130 101a -0.5371 24.63

28 singlet∆E (eV): 5.62Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 1.55
93a -6.7483 101a -0.5371 6.91
93a -6.7483 102a -0.3634 2.04
93a -6.7483 104a 0.1097 3.95
94a -6.7130 103a -0.1350 1.14
95a -6.7016 101a -0.5371 7.98
95a -6.7016 102a -0.3634 10.51
95a -6.7016 103a -0.1350 9.86
95a -6.7016 104a 0.1097 3.65
96a -6.4823 102a -0.3634 1.74

29 singlet∆E (eV): 5.64Osc. strength : 9.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 2.95
92a -7.1201 99a -0.9365 1.03
93a -6.7483 100a -0.7383 7.27
93a -6.7483 101a -0.5371 36.97
93a -6.7483 103a -0.1350 5.12
94a -6.7130 101a -0.5371 1.22
94a -6.7130 103a -0.1350 1.9
94a -6.7130 104a 0.1097 2.9
95a -6.7016 100a -0.7383 3.79
95a -6.7016 101a -0.5371 12.61

30 singlet∆E (eV): 5.65Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 5.38
91a -7.2732 99a -0.9365 1.63
91a -7.2732 100a -0.7383 1.14
92a -7.1201 99a -0.9365 5.5
92a -7.1201 100a -0.7383 10.72
93a -6.7483 104a 0.1097 3.3
94a -6.7130 102a -0.3634 4.87
94a -6.7130 103a -0.1350 34.42
94a -6.7130 104a 0.1097 17.51
94a -6.7130 105a 0.2604 1.99

31 singlet∆E (eV): 5.65Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 6.69
91a -7.2732 99a -0.9365 2.38
91a -7.2732 100a -0.7383 3
92a -7.1201 99a -0.9365 8.77
92a -7.1201 100a -0.7383 23.77
93a -6.7483 100a -0.7383 1.16
93a -6.7483 101a -0.5371 5.13
93a -6.7483 103a -0.1350 3.89
94a -6.7130 102a -0.3634 1.03
94a -6.7130 103a -0.1350 10.5

32 singlet∆E (eV): 5.67Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 3.69
91a -7.2732 100a -0.7383 3.01
92a -7.1201 99a -0.9365 3.94
92a -7.1201 100a -0.7383 5.92
93a -6.7483 101a -0.5371 3.79
93a -6.7483 102a -0.3634 3.7
93a -6.7483 103a -0.1350 21.07
93a -6.7483 104a 0.1097 11.22
94a -6.7130 103a -0.1350 1.13
95a -6.7016 100a -0.7383 1

33 singlet∆E (eV): 5.70Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 10.67
90a -7.4349 99a -0.9365 1.23
91a -7.2732 99a -0.9365 40.52
91a -7.2732 100a -0.7383 20.98
92a -7.1201 100a -0.7383 3.07
92a -7.1201 101a -0.5371 3.39
93a -6.7483 101a -0.5371 1.9
95a -6.7016 101a -0.5371 1.65
95a -6.7016 102a -0.3634 2.6
96a -6.4823 102a -0.3634 3.02

34 singlet∆E (eV): 5.73Osc. strength : 7.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 3.92
91a -7.2732 99a -0.9365 15.02
91a -7.2732 100a -0.7383 2.48
92a -7.1201 100a -0.7383 2.75
93a -6.7483 102a -0.3634 2.1
95a -6.7016 102a -0.3634 36.09
96a -6.4823 102a -0.3634 9.77
96a -6.4823 103a -0.1350 5.68
96a -6.4823 105a 0.2604 1.3
97a -6.1547 104a 0.1097 1.74

35 singlet∆E (eV): 5.77Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 98a -1.1416 7.52
90a -7.4349 99a -0.9365 7.03
90a -7.4349 102a -0.3634 1.2
91a -7.2732 99a -0.9365 7.28
91a -7.2732 100a -0.7383 22.35
91a -7.2732 101a -0.5371 4.27
92a -7.1201 99a -0.9365 1.14
92a -7.1201 100a -0.7383 3.82
92a -7.1201 101a -0.5371 24.71
95a -6.7016 102a -0.3634 6.04

36 singlet∆E (eV): 5.77Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 100a -0.7383 1.66
96a -6.4823 103a -0.1350 5.89
96a -6.4823 104a 0.1097 2.01
96a -6.4823 107a 0.6206 2.02
97a -6.1547 105a 0.2604 36.97
97a -6.1547 106a 0.3806 33.31
97a -6.1547 107a 0.6206 2.98

37 singlet∆E (eV): 5.80Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 99a -0.9365 24.28
91a -7.2732 98a -1.1416 1.75
92a -7.1201 103a -0.1350 1.49
95a -6.7016 102a -0.3634 1.18
95a -6.7016 103a -0.1350 3.62
95a -6.7016 104a 0.1097 2.24
96a -6.4823 103a -0.1350 12.86
96a -6.4823 104a 0.1097 3.99
96a -6.4823 105a 0.2604 2.27
96a -6.4823 107a 0.6206 1.29

38 singlet∆E (eV): 5.82Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 99a -0.9365 44.64
91a -7.2732 98a -1.1416 3.32
91a -7.2732 99a -0.9365 4.26
91a -7.2732 100a -0.7383 5.29
95a -6.7016 102a -0.3634 2.31
95a -6.7016 103a -0.1350 2.85
96a -6.4823 103a -0.1350 2.44
96a -6.4823 104a 0.1097 2.3
96a -6.4823 105a 0.2604 3.56
97a -6.1547 104a 0.1097 2.04

39 singlet∆E (eV): 5.84Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 99a -0.9365 1
93a -6.7483 101a -0.5371 1.14
93a -6.7483 102a -0.3634 44.05
94a -6.7130 101a -0.5371 1.01
94a -6.7130 102a -0.3634 22.92
95a -6.7016 102a -0.3634 11.06
95a -6.7016 103a -0.1350 3.12
96a -6.4823 104a 0.1097 2.65
97a -6.1547 104a 0.1097 1.63
97a -6.1547 107a 0.6206 1.22

40 singlet∆E (eV): 5.84Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 99a -0.9365 5.69
90a -7.4349 101a -0.5371 1.29
91a -7.2732 99a -0.9365 1.47
91a -7.2732 100a -0.7383 23.73
91a -7.2732 101a -0.5371 4.66
91a -7.2732 102a -0.3634 2.4
92a -7.1201 101a -0.5371 35.32
92a -7.1201 102a -0.3634 5.17
93a -6.7483 102a -0.3634 2.83
96a -6.4823 118a 1.5451 1.2

41 singlet∆E (eV): 5.86Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 102a -0.3634 17.98
94a -6.7130 101a -0.5371 3.6
94a -6.7130 102a -0.3634 60.9
94a -6.7130 103a -0.1350 2.96
96a -6.4823 104a 0.1097 2.22
96a -6.4823 105a 0.2604 2.09
97a -6.1547 107a 0.6206 1.43

42 singlet∆E (eV): 5.87Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 101a -0.5371 1
91a -7.2732 103a -0.1350 1.49
92a -7.1201 101a -0.5371 4.86
92a -7.1201 102a -0.3634 1.24
92a -7.1201 103a -0.1350 4.23
93a -6.7483 102a -0.3634 11.33
93a -6.7483 103a -0.1350 2.47
93a -6.7483 105a 0.2604 1.09
94a -6.7130 102a -0.3634 1.69
95a -6.7016 104a 0.1097 5.38

43 singlet∆E (eV): 5.91Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 103a -0.1350 16
94a -6.7130 103a -0.1350 1.67
95a -6.7016 103a -0.1350 24.37
96a -6.4823 104a 0.1097 3.19
96a -6.4823 105a 0.2604 1.59
96a -6.4823 106a 0.3806 1.03
97a -6.1547 104a 0.1097 7.52
97a -6.1547 105a 0.2604 7.99
97a -6.1547 106a 0.3806 23.46
97a -6.1547 107a 0.6206 2.65

44 singlet∆E (eV): 5.92Osc. strength : 8.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 100a -0.7383 1.27
90a -7.4349 102a -0.3634 1.44
91a -7.2732 102a -0.3634 9.06
92a -7.1201 101a -0.5371 10.97
92a -7.1201 102a -0.3634 30.6
92a -7.1201 103a -0.1350 1.14
93a -6.7483 103a -0.1350 3.01
95a -6.7016 103a -0.1350 2.81
96a -6.4823 104a 0.1097 9.72
96a -6.4823 107a 0.6206 2.04

45 singlet∆E (eV): 5.95Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 101a -0.5371 1.72
89a -8.3438 98a -1.1416 10.12
89a -8.3438 100a -0.7383 18.33
89a -8.3438 101a -0.5371 13.63
89a -8.3438 102a -0.3634 1.78
90a -7.4349 100a -0.7383 22.22
91a -7.2732 102a -0.3634 2.17
92a -7.1201 101a -0.5371 1.54
92a -7.1201 102a -0.3634 6.51
96a -6.4823 104a 0.1097 2.31

46 singlet∆E (eV): 5.95Osc. strength : 8.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 100a -0.7383 1.73
89a -8.3438 98a -1.1416 3.32
89a -8.3438 100a -0.7383 2.67
89a -8.3438 101a -0.5371 3.61
90a -7.4349 100a -0.7383 3.68
91a -7.2732 102a -0.3634 2.77
92a -7.1201 101a -0.5371 1.05
92a -7.1201 102a -0.3634 14.51
93a -6.7483 103a -0.1350 4.16
93a -6.7483 105a 0.2604 1.29

47 singlet∆E (eV): 5.99Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 5.34
87a -8.4154 99a -0.9365 3.15
87a -8.4154 100a -0.7383 1.24
88a -8.4061 100a -0.7383 1.47
89a -8.3438 98a -1.1416 2.81
89a -8.3438 100a -0.7383 10.48
89a -8.3438 101a -0.5371 11.93
90a -7.4349 100a -0.7383 48.95
90a -7.4349 101a -0.5371 1.37
91a -7.2732 101a -0.5371 1.02

48 singlet∆E (eV): 6.00Osc. strength : 2.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 2.69
87a -8.4154 100a -0.7383 7.41
87a -8.4154 101a -0.5371 2.17
88a -8.4061 98a -1.1416 10.07
88a -8.4061 100a -0.7383 40.11
88a -8.4061 101a -0.5371 11.84
88a -8.4061 102a -0.3634 1.79
89a -8.3438 98a -1.1416 1.96
89a -8.3438 100a -0.7383 7.14
89a -8.3438 101a -0.5371 1.43

49 singlet∆E (eV): 6.04Osc. strength : 5.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 2.16
87a -8.4154 99a -0.9365 1.29
90a -7.4349 100a -0.7383 2.48
90a -7.4349 101a -0.5371 2.95
91a -7.2732 101a -0.5371 71.13
91a -7.2732 102a -0.3634 1.31
92a -7.1201 101a -0.5371 6.38
92a -7.1201 102a -0.3634 2.05
96a -6.4823 104a 0.1097 1.35

50 singlet∆E (eV): 6.06Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 103a -0.1350 1.15
93a -6.7483 103a -0.1350 1.88
93a -6.7483 105a 0.2604 1.43
95a -6.7016 103a -0.1350 5.09
95a -6.7016 105a 0.2604 1.79
96a -6.4823 104a 0.1097 12.34
96a -6.4823 105a 0.2604 8.57
96a -6.4823 106a 0.3806 12.44
97a -6.1547 103a -0.1350 1.52
97a -6.1547 107a 0.6206 29.35

51 singlet∆E (eV): 6.10Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 101a -0.5371 1.48
92a -7.1201 103a -0.1350 1.38
93a -6.7483 106a 0.3806 1.32
95a -6.7016 105a 0.2604 2.15
95a -6.7016 106a 0.3806 3.12
96a -6.4823 104a 0.1097 2.82
96a -6.4823 105a 0.2604 9.23
96a -6.4823 106a 0.3806 6.32
96a -6.4823 107a 0.6206 2.61
96a -6.4823 109a 0.7376 1.11

52 singlet∆E (eV): 6.12Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 1.7
90a -7.4349 101a -0.5371 26.77
91a -7.2732 103a -0.1350 1.38
93a -6.7483 104a 0.1097 7.51
95a -6.7016 104a 0.1097 11.8
96a -6.4823 104a 0.1097 8.57
96a -6.4823 106a 0.3806 5.34
96a -6.4823 109a 0.7376 2.05
97a -6.1547 107a 0.6206 3.09
97a -6.1547 108a 0.7149 8.93

53 singlet∆E (eV): 6.13Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 99a -0.9365 1.26
87a -8.4154 98a -1.1416 3.98
88a -8.4061 98a -1.1416 1.31
89a -8.3438 98a -1.1416 1.32
90a -7.4349 101a -0.5371 44.03
91a -7.2732 100a -0.7383 1.21
91a -7.2732 101a -0.5371 3.25
92a -7.1201 103a -0.1350 1.53
93a -6.7483 103a -0.1350 1.41
93a -6.7483 104a 0.1097 3.32

54 singlet∆E (eV): 6.17Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 98a -1.1416 1.07
90a -7.4349 101a -0.5371 1.03
90a -7.4349 102a -0.3634 1.06
90a -7.4349 103a -0.1350 6.97
91a -7.2732 104a 0.1097 3.16
92a -7.1201 103a -0.1350 5.25
92a -7.1201 104a 0.1097 5.07
93a -6.7483 103a -0.1350 1.21
93a -6.7483 104a 0.1097 1.83
95a -6.7016 104a 0.1097 2.33

55 singlet∆E (eV): 6.20Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 99a -0.9365 2.08
89a -8.3438 98a -1.1416 17.21
89a -8.3438 99a -0.9365 10.9
89a -8.3438 100a -0.7383 1.76
89a -8.3438 101a -0.5371 3.66
91a -7.2732 102a -0.3634 31.85
92a -7.1201 102a -0.3634 13.32
96a -6.4823 106a 0.3806 4.76
97a -6.1547 107a 0.6206 1.04
97a -6.1547 109a 0.7376 1.11

56 singlet∆E (eV): 6.21Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 1.57
87a -8.4154 99a -0.9365 1.75
89a -8.3438 98a -1.1416 21.83
89a -8.3438 99a -0.9365 17.51
89a -8.3438 100a -0.7383 2.92
89a -8.3438 101a -0.5371 4.7
91a -7.2732 102a -0.3634 20.08
92a -7.1201 102a -0.3634 8.53
95a -6.7016 104a 0.1097 1.06
96a -6.4823 106a 0.3806 3.69

57 singlet∆E (eV): 6.22Osc. strength : 7.13E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 2.61
87a -8.4154 99a -0.9365 1.27
88a -8.4061 98a -1.1416 18.8
88a -8.4061 99a -0.9365 5.28
88a -8.4061 100a -0.7383 1.53
88a -8.4061 101a -0.5371 1.07
89a -8.3438 99a -0.9365 3.77
90a -7.4349 103a -0.1350 2.45
91a -7.2732 104a 0.1097 1.14
92a -7.1201 104a 0.1097 1.61

58 singlet∆E (eV): 6.23Osc. strength : 3.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 1.92
88a -8.4061 98a -1.1416 2.78
89a -8.3438 99a -0.9365 1.67
91a -7.2732 102a -0.3634 10.15
92a -7.1201 102a -0.3634 1.68
92a -7.1201 103a -0.1350 2.28
93a -6.7483 106a 0.3806 1.29
94a -6.7130 103a -0.1350 1.67
94a -6.7130 104a 0.1097 1.8
95a -6.7016 103a -0.1350 2.84

59 singlet∆E (eV): 6.25Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 1.73
88a -8.4061 98a -1.1416 1.16
91a -7.2732 102a -0.3634 1.9
92a -7.1201 103a -0.1350 3.48
93a -6.7483 103a -0.1350 1.6
93a -6.7483 104a 0.1097 2.35
94a -6.7130 103a -0.1350 31.65
94a -6.7130 104a 0.1097 32.01
94a -6.7130 107a 0.6206 6.87
94a -6.7130 110a 0.8463 2.29

60 singlet∆E (eV): 6.25Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 5.6
87a -8.4154 99a -0.9365 1.46
88a -8.4061 98a -1.1416 11.09
88a -8.4061 99a -0.9365 4.71
88a -8.4061 100a -0.7383 2.31
88a -8.4061 101a -0.5371 1.1
89a -8.3438 99a -0.9365 1.63
91a -7.2732 102a -0.3634 3.38
92a -7.1201 103a -0.1350 6.49
93a -6.7483 103a -0.1350 5.11

61 singlet∆E (eV): 6.26Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 98a -1.1416 3.28
88a -8.4061 99a -0.9365 1.74
89a -8.3438 98a -1.1416 2.24
90a -7.4349 103a -0.1350 1.28
92a -7.1201 103a -0.1350 1.2
93a -6.7483 103a -0.1350 9.11
93a -6.7483 104a 0.1097 7.4
93a -6.7483 109a 0.7376 1.08
95a -6.7016 103a -0.1350 3.18
95a -6.7016 104a 0.1097 3.16

62 singlet∆E (eV): 6.27Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 103a -0.1350 1.37
92a -7.1201 103a -0.1350 4.89
93a -6.7483 103a -0.1350 7.27
93a -6.7483 104a 0.1097 22.46
94a -6.7130 104a 0.1097 1.38
95a -6.7016 103a -0.1350 2.29
95a -6.7016 109a 0.7376 1.24
95a -6.7016 111a 0.9087 2.97
95a -6.7016 112a 0.9698 1.23
96a -6.4823 106a 0.3806 3.25

63 singlet∆E (eV): 6.29Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 1.58
88a -8.4061 98a -1.1416 3.18
88a -8.4061 99a -0.9365 1.01
89a -8.3438 99a -0.9365 1.04
91a -7.2732 105a 0.2604 1.51
92a -7.1201 103a -0.1350 23.63
92a -7.1201 105a 0.2604 1.57
93a -6.7483 103a -0.1350 3.72
93a -6.7483 104a 0.1097 1.5
93a -6.7483 109a 0.7376 2.06

64 singlet∆E (eV): 6.32Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 1.89
90a -7.4349 101a -0.5371 1.14
90a -7.4349 102a -0.3634 36.93
90a -7.4349 103a -0.1350 3.27
91a -7.2732 104a 0.1097 1.5
91a -7.2732 105a 0.2604 1.82
92a -7.1201 102a -0.3634 1.35
92a -7.1201 103a -0.1350 11.18
92a -7.1201 105a 0.2604 3.2
95a -6.7016 102a -0.3634 1.37

65 singlet∆E (eV): 6.33Osc. strength : 9.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 1.4
90a -7.4349 102a -0.3634 19.08
90a -7.4349 104a 0.1097 1.06
91a -7.2732 103a -0.1350 2.74
92a -7.1201 103a -0.1350 8.25
93a -6.7483 105a 0.2604 1.25
93a -6.7483 106a 0.3806 3.9
95a -6.7016 105a 0.2604 8.1
95a -6.7016 106a 0.3806 2.63
96a -6.4823 105a 0.2604 6.65

66 singlet∆E (eV): 6.34Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 102a -0.3634 2.55
90a -7.4349 104a 0.1097 1.82
91a -7.2732 103a -0.1350 13.4
92a -7.1201 105a 0.2604 5.15
94a -6.7130 105a 0.2604 2.43
94a -6.7130 106a 0.3806 3.45
94a -6.7130 107a 0.6206 1.85
94a -6.7130 111a 0.9087 1.95
96a -6.4823 109a 0.7376 1.95
96a -6.4823 111a 0.9087 1.95

67 singlet∆E (eV): 6.35Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 1.09
90a -7.4349 101a -0.5371 1.08
90a -7.4349 102a -0.3634 17.38
90a -7.4349 103a -0.1350 11.41
91a -7.2732 104a 0.1097 3.21
91a -7.2732 105a 0.2604 1.15
92a -7.1201 104a 0.1097 3.65
92a -7.1201 105a 0.2604 3.65
93a -6.7483 105a 0.2604 1.18
94a -6.7130 105a 0.2604 1.37

68 singlet∆E (eV): 6.37Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 104a 0.1097 2.51
91a -7.2732 103a -0.1350 22.47
92a -7.1201 104a 0.1097 1.21
92a -7.1201 105a 0.2604 2.14
93a -6.7483 104a 0.1097 2.53
95a -6.7016 104a 0.1097 8.13
95a -6.7016 106a 0.3806 1.9
96a -6.4823 114a 1.0776 1.42
97a -6.1547 103a -0.1350 1.05
97a -6.1547 107a 0.6206 2.03

69 singlet∆E (eV): 6.38Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 103a -0.1350 1.4
93a -6.7483 111a 0.9087 2.34
94a -6.7130 104a 0.1097 7.18
94a -6.7130 105a 0.2604 8.29
94a -6.7130 106a 0.3806 7.25
94a -6.7130 107a 0.6206 10.54
94a -6.7130 110a 0.8463 2.78
94a -6.7130 111a 0.9087 10.9
94a -6.7130 112a 0.9698 1.6
94a -6.7130 114a 1.0776 2.86

70 singlet∆E (eV): 6.39Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 102a -0.3634 1.28
91a -7.2732 103a -0.1350 3.09
91a -7.2732 105a 0.2604 1.16
92a -7.1201 105a 0.2604 2.65
93a -6.7483 103a -0.1350 1.04
93a -6.7483 104a 0.1097 1.66
93a -6.7483 105a 0.2604 3.43
93a -6.7483 106a 0.3806 3.4
93a -6.7483 107a 0.6206 2.74
93a -6.7483 109a 0.7376 3.76

71 singlet∆E (eV): 6.39Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 103a -0.1350 7.68
93a -6.7483 104a 0.1097 8.41
93a -6.7483 105a 0.2604 8.16
93a -6.7483 106a 0.3806 5.77
93a -6.7483 109a 0.7376 1.61
93a -6.7483 111a 0.9087 2.63
93a -6.7483 112a 0.9698 1.85
94a -6.7130 107a 0.6206 3.47
94a -6.7130 110a 0.8463 1.49
94a -6.7130 111a 0.9087 3.84

72 singlet∆E (eV): 6.41Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 1.6
90a -7.4349 102a -0.3634 1.74
90a -7.4349 103a -0.1350 9.5
91a -7.2732 104a 0.1097 1.34
92a -7.1201 103a -0.1350 3.07
92a -7.1201 104a 0.1097 6
92a -7.1201 107a 0.6206 3.22
92a -7.1201 109a 0.7376 1.25
93a -6.7483 105a 0.2604 3.26
95a -6.7016 105a 0.2604 15.42

73 singlet∆E (eV): 6.43Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 2.02
93a -6.7483 104a 0.1097 2.16
93a -6.7483 105a 0.2604 18.6
93a -6.7483 106a 0.3806 2.24
93a -6.7483 108a 0.7149 5.1
93a -6.7483 109a 0.7376 2.04
93a -6.7483 111a 0.9087 5.31
93a -6.7483 112a 0.9698 8.04
94a -6.7130 105a 0.2604 2.79
95a -6.7016 105a 0.2604 7.53

74 singlet∆E (eV): 6.44Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 99a -0.9365 3.8
87a -8.4154 98a -1.1416 39.61
88a -8.4061 98a -1.1416 9.77
90a -7.4349 101a -0.5371 5.51
90a -7.4349 102a -0.3634 5.23
93a -6.7483 105a 0.2604 1.2
94a -6.7130 105a 0.2604 1.37
94a -6.7130 106a 0.3806 1.31
94a -6.7130 110a 0.8463 2.69
94a -6.7130 111a 0.9087 1.12

75 singlet∆E (eV): 6.45Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 2.23
93a -6.7483 105a 0.2604 1.02
93a -6.7483 106a 0.3806 1.44
94a -6.7130 105a 0.2604 9.05
94a -6.7130 106a 0.3806 22.44
94a -6.7130 108a 0.7149 2.28
94a -6.7130 110a 0.8463 14.96
94a -6.7130 111a 0.9087 5.94
94a -6.7130 113a 1.0132 1.86
94a -6.7130 114a 1.0776 4.3

76 singlet∆E (eV): 6.46Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 98a -1.1416 2.87
90a -7.4349 103a -0.1350 1.31
91a -7.2732 103a -0.1350 7.4
91a -7.2732 104a 0.1097 1.54
91a -7.2732 105a 0.2604 2.81
91a -7.2732 107a 0.6206 1.78
92a -7.1201 105a 0.2604 3.17
92a -7.1201 107a 0.6206 2.03
92a -7.1201 109a 0.7376 1.33
94a -6.7130 105a 0.2604 2.88

77 singlet∆E (eV): 6.48Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 103a -0.1350 1.79
91a -7.2732 105a 0.2604 2.46
91a -7.2732 107a 0.6206 1.49
91a -7.2732 109a 0.7376 1.31
92a -7.1201 104a 0.1097 3.48
92a -7.1201 105a 0.2604 6.12
92a -7.1201 107a 0.6206 1.9
92a -7.1201 109a 0.7376 1.06
93a -6.7483 105a 0.2604 5.01
93a -6.7483 106a 0.3806 2.68

78 singlet∆E (eV): 6.50Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 103a -0.1350 3.16
93a -6.7483 105a 0.2604 9.94
93a -6.7483 106a 0.3806 12.62
94a -6.7130 105a 0.2604 2.43
94a -6.7130 106a 0.3806 1.85
95a -6.7016 106a 0.3806 17.05
95a -6.7016 107a 0.6206 2.08
96a -6.4823 107a 0.6206 1.21
96a -6.4823 108a 0.7149 2.07
96a -6.4823 110a 0.8463 1.35

79 singlet∆E (eV): 6.52Osc. strength : 9.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 105a 0.2604 1.45
93a -6.7483 106a 0.3806 2.33
94a -6.7130 104a 0.1097 2.89
94a -6.7130 105a 0.2604 37.69
94a -6.7130 106a 0.3806 24.92
94a -6.7130 109a 0.7376 7.91
94a -6.7130 112a 0.9698 1.77
94a -6.7130 114a 1.0776 1.26
94a -6.7130 115a 1.2360 1.17
95a -6.7016 105a 0.2604 1.73

80 singlet∆E (eV): 6.54Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 103a -0.1350 2.37
92a -7.1201 104a 0.1097 2.58
92a -7.1201 106a 0.3806 2.8
93a -6.7483 108a 0.7149 1.57
95a -6.7016 107a 0.6206 3.11
95a -6.7016 108a 0.7149 1.36
96a -6.4823 107a 0.6206 11.64
96a -6.4823 108a 0.7149 11.76
96a -6.4823 109a 0.7376 13.72
96a -6.4823 110a 0.8463 10.22

81 singlet∆E (eV): 6.56Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 105a 0.2604 8.66
93a -6.7483 106a 0.3806 4.78
95a -6.7016 105a 0.2604 6.63
95a -6.7016 106a 0.3806 3.2
95a -6.7016 109a 0.7376 1.03
96a -6.4823 107a 0.6206 7
96a -6.4823 108a 0.7149 33.79
97a -6.1547 108a 0.7149 1.11
97a -6.1547 110a 0.8463 1.13
97a -6.1547 111a 0.9087 4.7

82 singlet∆E (eV): 6.57Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 104a 0.1097 2.11
93a -6.7483 105a 0.2604 9.55
93a -6.7483 106a 0.3806 27.39
93a -6.7483 110a 0.8463 1.49
93a -6.7483 111a 0.9087 1.41
95a -6.7016 105a 0.2604 7.68
95a -6.7016 106a 0.3806 8.2
95a -6.7016 108a 0.7149 1.04
95a -6.7016 110a 0.8463 1.8
96a -6.4823 107a 0.6206 5.32

83 singlet∆E (eV): 6.62Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 1.63
91a -7.2732 103a -0.1350 1.22
92a -7.1201 104a 0.1097 1.01
92a -7.1201 105a 0.2604 3.18
93a -6.7483 105a 0.2604 2.04
93a -6.7483 108a 0.7149 2.26
93a -6.7483 112a 0.9698 1.24
95a -6.7016 108a 0.7149 3.24
95a -6.7016 112a 0.9698 1.99
96a -6.4823 109a 0.7376 27.63

84 singlet∆E (eV): 6.64Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 98a -1.1416 5.81
88a -8.4061 99a -0.9365 2.22
89a -8.3438 98a -1.1416 22.9
89a -8.3438 99a -0.9365 45.37
89a -8.3438 101a -0.5371 3.92
90a -7.4349 103a -0.1350 1.55
96a -6.4823 107a 0.6206 1.36
96a -6.4823 110a 0.8463 3.44
97a -6.1547 115a 1.2360 1.23

85 singlet∆E (eV): 6.64Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 98a -1.1416 1.4
89a -8.3438 98a -1.1416 3.94
89a -8.3438 99a -0.9365 7.2
90a -7.4349 103a -0.1350 10.11
91a -7.2732 104a 0.1097 1.46
92a -7.1201 104a 0.1097 1.15
92a -7.1201 105a 0.2604 1.82
93a -6.7483 107a 0.6206 1.55
93a -6.7483 108a 0.7149 4.59
93a -6.7483 109a 0.7376 1.1

86 singlet∆E (eV): 6.65Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 103a -0.1350 1.07
91a -7.2732 103a -0.1350 6.09
92a -7.1201 106a 0.3806 1.78
93a -6.7483 106a 0.3806 2.28
94a -6.7130 106a 0.3806 1.92
95a -6.7016 108a 0.7149 2.84
95a -6.7016 111a 0.9087 1.12
96a -6.4823 107a 0.6206 1.59
96a -6.4823 109a 0.7376 9.84
96a -6.4823 111a 0.9087 2.62

87 singlet∆E (eV): 6.68Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 103a -0.1350 8.51
91a -7.2732 104a 0.1097 6.87
92a -7.1201 104a 0.1097 51.26
92a -7.1201 109a 0.7376 1.99
93a -6.7483 108a 0.7149 1.16
96a -6.4823 107a 0.6206 1.69
97a -6.1547 115a 1.2360 9.78

88 singlet∆E (eV): 6.70Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 2.1
87a -8.4154 98a -1.1416 1.38
87a -8.4154 99a -0.9365 2
88a -8.4061 98a -1.1416 11.56
88a -8.4061 99a -0.9365 48.3
88a -8.4061 101a -0.5371 4.4
89a -8.3438 98a -1.1416 1.22
89a -8.3438 99a -0.9365 2.07
89a -8.3438 101a -0.5371 1.49
95a -6.7016 107a 0.6206 1.79

89 singlet∆E (eV): 6.71Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 99a -0.9365 1.72
88a -8.4061 98a -1.1416 4.27
88a -8.4061 99a -0.9365 11.84
91a -7.2732 105a 0.2604 1
92a -7.1201 104a 0.1097 1.85
93a -6.7483 106a 0.3806 1.59
93a -6.7483 107a 0.6206 4.2
93a -6.7483 108a 0.7149 2.62
95a -6.7016 107a 0.6206 4.7
95a -6.7016 108a 0.7149 1.03

90 singlet∆E (eV): 6.73Osc. strength : 2.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 6.46
87a -8.4154 99a -0.9365 9.98
87a -8.4154 100a -0.7383 1.59
88a -8.4061 98a -1.1416 1.06
88a -8.4061 100a -0.7383 1.03
89a -8.3438 98a -1.1416 1.17
90a -7.4349 100a -0.7383 1.74
92a -7.1201 105a 0.2604 1.03
93a -6.7483 105a 0.2604 2.22
93a -6.7483 108a 0.7149 13.04

91 singlet∆E (eV): 6.74Osc. strength : 8.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 2.35
87a -8.4154 99a -0.9365 1.29
91a -7.2732 105a 0.2604 3.45
92a -7.1201 106a 0.3806 2
93a -6.7483 107a 0.6206 2.67
93a -6.7483 108a 0.7149 1.3
93a -6.7483 110a 0.8463 1.47
95a -6.7016 107a 0.6206 13.18
95a -6.7016 110a 0.8463 5.39
96a -6.4823 107a 0.6206 5.43

92 singlet∆E (eV): 6.76Osc. strength : 5.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 15.71
87a -8.4154 99a -0.9365 7.06
88a -8.4061 100a -0.7383 1.03
89a -8.3438 98a -1.1416 1.21
90a -7.4349 100a -0.7383 2.95
91a -7.2732 104a 0.1097 1.32
91a -7.2732 106a 0.3806 1.27
92a -7.1201 104a 0.1097 2.66
93a -6.7483 107a 0.6206 1
93a -6.7483 108a 0.7149 1.48

93 singlet∆E (eV): 6.76Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 4.19
87a -8.4154 100a -0.7383 1.52
90a -7.4349 103a -0.1350 6.74
91a -7.2732 104a 0.1097 10.43
93a -6.7483 108a 0.7149 3.23
93a -6.7483 109a 0.7376 4.15
93a -6.7483 114a 1.0776 1.04
94a -6.7130 104a 0.1097 1.11
94a -6.7130 105a 0.2604 4.49
94a -6.7130 106a 0.3806 3.08

94 singlet∆E (eV): 6.78Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 5.29
87a -8.4154 99a -0.9365 9.62
87a -8.4154 100a -0.7383 9.44
88a -8.4061 99a -0.9365 1.02
88a -8.4061 100a -0.7383 1.08
90a -7.4349 103a -0.1350 9.77
91a -7.2732 104a 0.1097 9.38
92a -7.1201 105a 0.2604 2.27
92a -7.1201 109a 0.7376 1.04
93a -6.7483 107a 0.6206 3.25

95 singlet∆E (eV): 6.79Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 6.89
87a -8.4154 98a -1.1416 1.24
87a -8.4154 99a -0.9365 14.83
87a -8.4154 100a -0.7383 7.55
88a -8.4061 99a -0.9365 1.33
90a -7.4349 103a -0.1350 5.67
91a -7.2732 104a 0.1097 17.63
92a -7.1201 105a 0.2604 2.16
94a -6.7130 107a 0.6206 5.89
95a -6.7016 108a 0.7149 1.15

96 singlet∆E (eV): 6.80Osc. strength : 9.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 13.41
87a -8.4154 99a -0.9365 3.31
87a -8.4154 100a -0.7383 3.07
90a -7.4349 104a 0.1097 1.14
91a -7.2732 104a 0.1097 1.14
93a -6.7483 107a 0.6206 2.06
93a -6.7483 108a 0.7149 1.47
94a -6.7130 105a 0.2604 1.38
94a -6.7130 106a 0.3806 1.37
94a -6.7130 107a 0.6206 12.1

97 singlet∆E (eV): 6.81Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 1.59
90a -7.4349 107a 0.6206 1.02
91a -7.2732 103a -0.1350 4.93
91a -7.2732 104a 0.1097 5.43
91a -7.2732 105a 0.2604 2.64
91a -7.2732 106a 0.3806 3.26
91a -7.2732 107a 0.6206 2.35
91a -7.2732 109a 0.7376 1.2
91a -7.2732 112a 0.9698 1.06
92a -7.1201 103a -0.1350 3.68

98 singlet∆E (eV): 6.82Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 1.03
87a -8.4154 99a -0.9365 1.1
92a -7.1201 105a 0.2604 1.8
92a -7.1201 107a 0.6206 1.74
93a -6.7483 105a 0.2604 1.43
93a -6.7483 112a 0.9698 1.49
93a -6.7483 113a 1.0132 1.46
95a -6.7016 107a 0.6206 19.27
95a -6.7016 108a 0.7149 1.81
95a -6.7016 109a 0.7376 2.7

99 singlet∆E (eV): 6.83Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 103a -0.1350 2.18
90a -7.4349 106a 0.3806 2.43
91a -7.2732 103a -0.1350 1.36
91a -7.2732 104a 0.1097 1.97
91a -7.2732 109a 0.7376 1.92
91a -7.2732 112a 0.9698 1.09
92a -7.1201 105a 0.2604 15.72
92a -7.1201 106a 0.3806 9.45
92a -7.1201 107a 0.6206 8.53
93a -6.7483 108a 0.7149 2.36

100 singlet∆E (eV): 6.83Osc. strength : 7.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 99a -0.9365 1.96
90a -7.4349 104a 0.1097 7.51
91a -7.2732 104a 0.1097 11.04
92a -7.1201 105a 0.2604 1.58
92a -7.1201 106a 0.3806 8.64
92a -7.1201 110a 0.8463 1.22
93a -6.7483 107a 0.6206 3.74
93a -6.7483 108a 0.7149 1.46
93a -6.7483 109a 0.7376 2.5
95a -6.7016 108a 0.7149 1.52

101 singlet∆E (eV): 6.85Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 104a 0.1097 23.47
91a -7.2732 103a -0.1350 2.55
91a -7.2732 105a 0.2604 1.47
91a -7.2732 106a 0.3806 3.78
91a -7.2732 108a 0.7149 1.32
92a -7.1201 103a -0.1350 1.71
92a -7.1201 104a 0.1097 1.88
92a -7.1201 111a 0.9087 1.26
93a -6.7483 107a 0.6206 2.98
93a -6.7483 108a 0.7149 1.35

102 singlet∆E (eV): 6.86Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 99a -0.9365 1.69
92a -7.1201 105a 0.2604 1.27
92a -7.1201 106a 0.3806 2.2
93a -6.7483 104a 0.1097 1.27
93a -6.7483 105a 0.2604 1.15
93a -6.7483 106a 0.3806 1.99
93a -6.7483 107a 0.6206 30.03
93a -6.7483 108a 0.7149 4.92
93a -6.7483 109a 0.7376 3.77
93a -6.7483 112a 0.9698 1.33

103 singlet∆E (eV): 6.87Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 99a -0.9365 1.06
91a -7.2732 105a 0.2604 1.03
92a -7.1201 105a 0.2604 2.56
92a -7.1201 106a 0.3806 1.83
93a -6.7483 107a 0.6206 4.94
93a -6.7483 112a 0.9698 1.86
94a -6.7130 104a 0.1097 2.49
94a -6.7130 105a 0.2604 2.43
94a -6.7130 106a 0.3806 1.37
94a -6.7130 108a 0.7149 20.54

104 singlet∆E (eV): 6.87Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 104a 0.1097 2.12
92a -7.1201 105a 0.2604 2.31
92a -7.1201 106a 0.3806 3.54
92a -7.1201 107a 0.6206 1.02
93a -6.7483 106a 0.3806 2.23
93a -6.7483 108a 0.7149 1.66
93a -6.7483 109a 0.7376 1.66
93a -6.7483 110a 0.8463 1.66
94a -6.7130 108a 0.7149 3.04
94a -6.7130 112a 0.9698 1.17

105 singlet∆E (eV): 6.88Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 9.09
87a -8.4154 99a -0.9365 8.22
87a -8.4154 100a -0.7383 19.56
89a -8.3438 100a -0.7383 18.18
89a -8.3438 101a -0.5371 17.95
90a -7.4349 104a 0.1097 1.97
91a -7.2732 105a 0.2604 1.34
93a -6.7483 108a 0.7149 1.02
93a -6.7483 110a 0.8463 2.07
95a -6.7016 109a 0.7376 1.23

106 singlet∆E (eV): 6.89Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 100a -0.7383 2.9
88a -8.4061 101a -0.5371 1.64
89a -8.3438 100a -0.7383 15.57
89a -8.3438 101a -0.5371 9.97
89a -8.3438 102a -0.3634 1.05
90a -7.4349 104a 0.1097 10.61
90a -7.4349 106a 0.3806 1.06
91a -7.2732 112a 0.9698 1.05
92a -7.1201 106a 0.3806 2.63
93a -6.7483 108a 0.7149 1.2

107 singlet∆E (eV): 6.90Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 100a -0.7383 4.01
88a -8.4061 100a -0.7383 1.78
89a -8.3438 100a -0.7383 1.16
90a -7.4349 104a 0.1097 1.36
91a -7.2732 104a 0.1097 1.35
93a -6.7483 108a 0.7149 1.95
93a -6.7483 110a 0.8463 1.18
93a -6.7483 114a 1.0776 1.75
94a -6.7130 109a 0.7376 1.07
95a -6.7016 107a 0.6206 1.27

108 singlet∆E (eV): 6.91Osc. strength : 5.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 99a -0.9365 18.2
86a -8.5801 100a -0.7383 1.98
87a -8.4154 98a -1.1416 2.2
87a -8.4154 99a -0.9365 1.04
87a -8.4154 100a -0.7383 5.03
88a -8.4061 100a -0.7383 2
88a -8.4061 101a -0.5371 2.14
89a -8.3438 100a -0.7383 4.67
89a -8.3438 101a -0.5371 2.04
89a -8.3438 102a -0.3634 1.07

109 singlet∆E (eV): 6.92Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 99a -0.9365 8.15
87a -8.4154 99a -0.9365 5.04
87a -8.4154 100a -0.7383 9.16
88a -8.4061 100a -0.7383 1.58
88a -8.4061 101a -0.5371 3.14
88a -8.4061 102a -0.3634 1.27
89a -8.3438 100a -0.7383 3.81
89a -8.3438 102a -0.3634 1.22
90a -7.4349 104a 0.1097 3.78
91a -7.2732 105a 0.2604 8.06

110 singlet∆E (eV): 6.93Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 99a -0.9365 1.39
87a -8.4154 100a -0.7383 1.1
89a -8.3438 100a -0.7383 1
90a -7.4349 104a 0.1097 5.17
91a -7.2732 104a 0.1097 1.55
91a -7.2732 105a 0.2604 2.54
91a -7.2732 106a 0.3806 2.38
93a -6.7483 109a 0.7376 1.51
94a -6.7130 106a 0.3806 1.34
94a -6.7130 108a 0.7149 4.88

111 singlet∆E (eV): 6.93Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 99a -0.9365 21.06
86a -8.5801 100a -0.7383 1.03
87a -8.4154 98a -1.1416 2.2
87a -8.4154 100a -0.7383 1.22
91a -7.2732 106a 0.3806 1.07
93a -6.7483 108a 0.7149 12.37
93a -6.7483 110a 0.8463 13.79
93a -6.7483 114a 1.0776 6.85
94a -6.7130 106a 0.3806 2.57
94a -6.7130 108a 0.7149 1.27

112 singlet∆E (eV): 6.93Osc. strength : 7.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 99a -0.9365 3.37
87a -8.4154 99a -0.9365 1.88
87a -8.4154 100a -0.7383 1.48
90a -7.4349 105a 0.2604 4.92
90a -7.4349 106a 0.3806 5.56
91a -7.2732 105a 0.2604 2.48
91a -7.2732 106a 0.3806 3.17
91a -7.2732 107a 0.6206 1.08
91a -7.2732 108a 0.7149 1.24
92a -7.1201 107a 0.6206 1.34

113 singlet∆E (eV): 6.95Osc. strength : 6.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 98a -1.1416 1.83
86a -8.5801 99a -0.9365 21.31
87a -8.4154 98a -1.1416 1.72
87a -8.4154 100a -0.7383 3.71
88a -8.4061 101a -0.5371 2.14
90a -7.4349 104a 0.1097 1.04
90a -7.4349 105a 0.2604 4.53
90a -7.4349 106a 0.3806 3.92
91a -7.2732 105a 0.2604 9.06
91a -7.2732 107a 0.6206 1.35

114 singlet∆E (eV): 6.96Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 100a -0.7383 1.38
90a -7.4349 104a 0.1097 1.16
90a -7.4349 105a 0.2604 2.44
90a -7.4349 106a 0.3806 5.45
91a -7.2732 105a 0.2604 13.13
91a -7.2732 106a 0.3806 10.93
91a -7.2732 107a 0.6206 1.91
92a -7.1201 106a 0.3806 2.53
92a -7.1201 110a 0.8463 2.89
92a -7.1201 111a 0.9087 2.65

115 singlet∆E (eV): 6.98Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 101a -0.5371 7.46
88a -8.4061 98a -1.1416 1.37
88a -8.4061 99a -0.9365 4.25
88a -8.4061 100a -0.7383 26.94
88a -8.4061 101a -0.5371 45.42
89a -8.3438 100a -0.7383 1.06
89a -8.3438 101a -0.5371 5.17

116 singlet∆E (eV): 6.99Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 104a 0.1097 2.57
91a -7.2732 105a 0.2604 3.74
91a -7.2732 106a 0.3806 3.46
92a -7.1201 106a 0.3806 3.04
93a -6.7483 107a 0.6206 5
93a -6.7483 110a 0.8463 1.54
93a -6.7483 114a 1.0776 2.29
94a -6.7130 108a 0.7149 2.1
95a -6.7016 110a 0.8463 1.94
95a -6.7016 111a 0.9087 3.12

117 singlet∆E (eV): 7.00Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 100a -0.7383 3.34
87a -8.4154 101a -0.5371 2
90a -7.4349 105a 0.2604 1.61
91a -7.2732 105a 0.2604 3.04
92a -7.1201 106a 0.3806 3.22
93a -6.7483 110a 0.8463 4.94
93a -6.7483 111a 0.9087 3.43
94a -6.7130 113a 1.0132 7.7
94a -6.7130 114a 1.0776 2.37
95a -6.7016 110a 0.8463 8.82

118 singlet∆E (eV): 7.01Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 100a -0.7383 4.49
90a -7.4349 106a 0.3806 1.17
91a -7.2732 106a 0.3806 3.47
93a -6.7483 108a 0.7149 1.6
93a -6.7483 109a 0.7376 1.2
94a -6.7130 107a 0.6206 2.2
94a -6.7130 109a 0.7376 1.01
94a -6.7130 113a 1.0132 33.29
94a -6.7130 114a 1.0776 8.16
94a -6.7130 119a 1.6378 2.99

119 singlet∆E (eV): 7.02Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 100a -0.7383 2.98
87a -8.4154 100a -0.7383 1.13
90a -7.4349 105a 0.2604 2.12
91a -7.2732 105a 0.2604 1.53
93a -6.7483 107a 0.6206 1.37
93a -6.7483 109a 0.7376 4
93a -6.7483 110a 0.8463 1.15
93a -6.7483 111a 0.9087 2.5
93a -6.7483 114a 1.0776 1.38
94a -6.7130 108a 0.7149 3.24

120 singlet∆E (eV): 7.02Osc. strength : 5.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 99a -0.9365 1.44
86a -8.5801 100a -0.7383 14.43
87a -8.4154 101a -0.5371 3.54
88a -8.4061 101a -0.5371 1.42
88a -8.4061 102a -0.3634 1.37
90a -7.4349 105a 0.2604 9.87
91a -7.2732 105a 0.2604 3.3
91a -7.2732 106a 0.3806 1.82
92a -7.1201 105a 0.2604 1.71
93a -6.7483 107a 0.6206 1.23

121 singlet∆E (eV): 7.03Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 99a -0.9365 1.1
86a -8.5801 100a -0.7383 7.71
87a -8.4154 100a -0.7383 1.9
90a -7.4349 104a 0.1097 3.5
91a -7.2732 105a 0.2604 7.11
91a -7.2732 106a 0.3806 27.28
92a -7.1201 105a 0.2604 4.37
92a -7.1201 106a 0.3806 2.11
93a -6.7483 108a 0.7149 1.85
93a -6.7483 110a 0.8463 1.1

122 singlet∆E (eV): 7.04Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 100a -0.7383 16.78
87a -8.4154 101a -0.5371 1.79
87a -8.4154 102a -0.3634 1.14
88a -8.4061 102a -0.3634 2.45
93a -6.7483 106a 0.3806 1.68
93a -6.7483 107a 0.6206 1.55
93a -6.7483 109a 0.7376 29.07
93a -6.7483 110a 0.8463 2.54
93a -6.7483 111a 0.9087 2.29
93a -6.7483 112a 0.9698 1.84

123 singlet∆E (eV): 7.05Osc. strength : 7.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 105a 0.2604 1.55
93a -6.7483 111a 0.9087 3.56
93a -6.7483 112a 0.9698 2.58
93a -6.7483 113a 1.0132 3.22
94a -6.7130 108a 0.7149 2.67
94a -6.7130 110a 0.8463 1.17
94a -6.7130 111a 0.9087 1.99
95a -6.7016 109a 0.7376 1.9
95a -6.7016 111a 0.9087 5.65
95a -6.7016 112a 0.9698 6.7

124 singlet∆E (eV): 7.07Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 100a -0.7383 4.97
93a -6.7483 111a 0.9087 1.1
93a -6.7483 112a 0.9698 1.21
93a -6.7483 113a 1.0132 43.68
93a -6.7483 114a 1.0776 6.65
93a -6.7483 119a 1.6378 1.2
94a -6.7130 113a 1.0132 1.01
95a -6.7016 107a 0.6206 1.14
95a -6.7016 108a 0.7149 1.19
95a -6.7016 110a 0.8463 1.08

125 singlet∆E (eV): 7.08Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 100a -0.7383 3.76
87a -8.4154 101a -0.5371 2.34
88a -8.4061 102a -0.3634 1.34
89a -8.3438 102a -0.3634 1.33
91a -7.2732 105a 0.2604 1.07
91a -7.2732 106a 0.3806 1.22
93a -6.7483 108a 0.7149 1.91
93a -6.7483 110a 0.8463 3.32
93a -6.7483 111a 0.9087 3.91
94a -6.7130 107a 0.6206 1.69

126 singlet∆E (eV): 7.09Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 106a 0.3806 1.54
93a -6.7483 110a 0.8463 1.43
93a -6.7483 111a 0.9087 3.71
93a -6.7483 112a 0.9698 12.53
93a -6.7483 115a 1.2360 1.8
94a -6.7130 108a 0.7149 2.24
94a -6.7130 110a 0.8463 3.15
94a -6.7130 111a 0.9087 3.56
95a -6.7016 110a 0.8463 3.54
95a -6.7016 111a 0.9087 1.75

127 singlet∆E (eV): 7.11Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 100a -0.7383 14.34
86a -8.5801 101a -0.5371 1.15
87a -8.4154 101a -0.5371 52.61
88a -8.4061 101a -0.5371 9.86
90a -7.4349 106a 0.3806 1.66
94a -6.7130 110a 0.8463 3.35

128 singlet∆E (eV): 7.11Osc. strength : 8.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 100a -0.7383 5.75
86a -8.5801 101a -0.5371 1.28
87a -8.4154 100a -0.7383 2.5
87a -8.4154 102a -0.3634 6.67
88a -8.4061 102a -0.3634 38.16
89a -8.3438 101a -0.5371 1.32
89a -8.3438 102a -0.3634 17.38
90a -7.4349 105a 0.2604 2.76
90a -7.4349 106a 0.3806 3.64
92a -7.1201 109a 0.7376 1.54

129 singlet∆E (eV): 7.13Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 101a -0.5371 1.53
89a -8.3438 102a -0.3634 1.92
90a -7.4349 105a 0.2604 6.97
92a -7.1201 110a 0.8463 2.7
93a -6.7483 108a 0.7149 1.21
93a -6.7483 110a 0.8463 1.44
93a -6.7483 112a 0.9698 1.56
93a -6.7483 113a 1.0132 4.21
93a -6.7483 114a 1.0776 6.48
95a -6.7016 110a 0.8463 2.05

130 singlet∆E (eV): 7.14Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 100a -0.7383 2.28
87a -8.4154 101a -0.5371 3.42
89a -8.3438 102a -0.3634 1.24
90a -7.4349 105a 0.2604 15.79
90a -7.4349 106a 0.3806 9.33
90a -7.4349 108a 0.7149 1.33
90a -7.4349 110a 0.8463 1.98
91a -7.2732 104a 0.1097 1.29
91a -7.2732 107a 0.6206 1.09
91a -7.2732 108a 0.7149 1.37

131 singlet∆E (eV): 7.16Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3438 102a -0.3634 1.09
90a -7.4349 106a 0.3806 1.07
91a -7.2732 108a 0.7149 3.18
91a -7.2732 109a 0.7376 1.25
92a -7.1201 104a 0.1097 1.42
92a -7.1201 107a 0.6206 2.72
92a -7.1201 108a 0.7149 25.65
92a -7.1201 109a 0.7376 4.77
92a -7.1201 113a 1.0132 2.21
92a -7.1201 116a 1.2858 1.08

132 singlet∆E (eV): 7.17Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 101a -0.5371 2.4
90a -7.4349 106a 0.3806 12.77
90a -7.4349 107a 0.6206 1.15
91a -7.2732 109a 0.7376 1.03
92a -7.1201 107a 0.6206 1.27
93a -6.7483 114a 1.0776 1.04
95a -6.7016 111a 0.9087 2.23
95a -6.7016 112a 0.9698 2.29
95a -6.7016 114a 1.0776 2.8
96a -6.4823 112a 0.9698 1.2

133 singlet∆E (eV): 7.18Osc. strength : 5.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 102a -0.3634 1.11
90a -7.4349 104a 0.1097 1.05
90a -7.4349 105a 0.2604 11.59
90a -7.4349 106a 0.3806 1.82
90a -7.4349 108a 0.7149 2.31
91a -7.2732 105a 0.2604 1.02
91a -7.2732 107a 0.6206 2.47
91a -7.2732 108a 0.7149 1.58
91a -7.2732 109a 0.7376 2.32
92a -7.1201 107a 0.6206 1.68

134 singlet∆E (eV): 7.18Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3438 102a -0.3634 1.97
90a -7.4349 105a 0.2604 2.52
90a -7.4349 106a 0.3806 2.73
91a -7.2732 107a 0.6206 1.55
91a -7.2732 108a 0.7149 1.44
91a -7.2732 109a 0.7376 1.26
92a -7.1201 107a 0.6206 1.2
92a -7.1201 108a 0.7149 1.4
93a -6.7483 109a 0.7376 1.24
93a -6.7483 114a 1.0776 2.39

135 singlet∆E (eV): 7.20Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 101a -0.5371 2.55
87a -8.4154 101a -0.5371 4.03
87a -8.4154 102a -0.3634 5.2
88a -8.4061 102a -0.3634 13.33
89a -8.3438 101a -0.5371 2.67
89a -8.3438 102a -0.3634 31.02
89a -8.3438 103a -0.1350 3.8
90a -7.4349 105a 0.2604 3.61
92a -7.1201 107a 0.6206 3.37
94a -6.7130 112a 0.9698 1.54

136 singlet∆E (eV): 7.21Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 102a -0.3634 1.84
89a -8.3438 102a -0.3634 1.61
90a -7.4349 104a 0.1097 2.76
90a -7.4349 105a 0.2604 3.46
90a -7.4349 106a 0.3806 1.54
91a -7.2732 104a 0.1097 1.07
91a -7.2732 107a 0.6206 4.51
91a -7.2732 108a 0.7149 12.99
91a -7.2732 110a 0.8463 2.82
92a -7.1201 105a 0.2604 1.02

137 singlet∆E (eV): 7.22Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 102a -0.3634 4.24
89a -8.3438 102a -0.3634 11.18
89a -8.3438 103a -0.1350 1.62
90a -7.4349 105a 0.2604 3.54
90a -7.4349 106a 0.3806 1.6
91a -7.2732 106a 0.3806 1.36
91a -7.2732 108a 0.7149 4.37
92a -7.1201 107a 0.6206 4.84
92a -7.1201 111a 0.9087 1.4
92a -7.1201 114a 1.0776 1.44

138 singlet∆E (eV): 7.24Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 101a -0.5371 38.69
89a -8.3438 102a -0.3634 4.81
92a -7.1201 109a 0.7376 2.62
92a -7.1201 110a 0.8463 1.95
92a -7.1201 111a 0.9087 1.74
92a -7.1201 112a 0.9698 1.24
93a -6.7483 113a 1.0132 1.34
93a -6.7483 115a 1.2360 2.25
94a -6.7130 110a 0.8463 1.02
95a -6.7016 115a 1.2360 6.06

139 singlet∆E (eV): 7.24Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 101a -0.5371 35.81
90a -7.4349 106a 0.3806 1.38
91a -7.2732 108a 0.7149 2.48
92a -7.1201 107a 0.6206 3.73
92a -7.1201 110a 0.8463 2.9
93a -6.7483 115a 1.2360 4.04
95a -6.7016 111a 0.9087 1.38
95a -6.7016 113a 1.0132 1.47
95a -6.7016 115a 1.2360 11.53
96a -6.4823 118a 1.5451 1.15

140 singlet∆E (eV): 7.26Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 101a -0.5371 1.01
87a -8.4154 102a -0.3634 4.43
90a -7.4349 106a 0.3806 6.21
90a -7.4349 107a 0.6206 1.61
90a -7.4349 108a 0.7149 2.32
91a -7.2732 108a 0.7149 1.57
92a -7.1201 107a 0.6206 4.73
92a -7.1201 108a 0.7149 2.3
92a -7.1201 109a 0.7376 7.2
92a -7.1201 110a 0.8463 2.35

141 singlet∆E (eV): 7.27Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 106a 0.3806 1.08
92a -7.1201 109a 0.7376 1.65
92a -7.1201 110a 0.8463 1.07
93a -6.7483 107a 0.6206 2.03
93a -6.7483 111a 0.9087 26.05
93a -6.7483 112a 0.9698 15.1
93a -6.7483 114a 1.0776 2.95
93a -6.7483 115a 1.2360 2.91
93a -6.7483 117a 1.4602 1.11
94a -6.7130 111a 0.9087 3.56

142 singlet∆E (eV): 7.28Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 101a -0.5371 2.12
87a -8.4154 102a -0.3634 9.14
88a -8.4061 102a -0.3634 3.9
90a -7.4349 105a 0.2604 1.37
90a -7.4349 106a 0.3806 2.26
91a -7.2732 106a 0.3806 2.01
91a -7.2732 107a 0.6206 1.37
91a -7.2732 114a 1.0776 1.06
92a -7.1201 106a 0.3806 1.29
92a -7.1201 109a 0.7376 5.1

143 singlet∆E (eV): 7.28Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 102a -0.3634 26.1
88a -8.4061 102a -0.3634 3
91a -7.2732 106a 0.3806 1.5
92a -7.1201 109a 0.7376 3.16
93a -6.7483 111a 0.9087 3.15
94a -6.7130 107a 0.6206 1.28
94a -6.7130 109a 0.7376 2.64
94a -6.7130 111a 0.9087 10.06
94a -6.7130 112a 0.9698 14.81
94a -6.7130 113a 1.0132 2.29

144 singlet∆E (eV): 7.30Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 102a -0.3634 13.11
88a -8.4061 102a -0.3634 2.43
90a -7.4349 105a 0.2604 1.14
90a -7.4349 107a 0.6206 2.08
91a -7.2732 108a 0.7149 2.37
91a -7.2732 109a 0.7376 1.91
91a -7.2732 110a 0.8463 3.87
92a -7.1201 106a 0.3806 1.17
92a -7.1201 107a 0.6206 1.23
92a -7.1201 108a 0.7149 2.6

145 singlet∆E (eV): 7.30Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 102a -0.3634 2.04
90a -7.4349 105a 0.2604 1.64
90a -7.4349 114a 1.0776 1.2
91a -7.2732 107a 0.6206 6.02
92a -7.1201 109a 0.7376 2.56
92a -7.1201 110a 0.8463 16.12
92a -7.1201 113a 1.0132 4.57
93a -6.7483 110a 0.8463 1.56
93a -6.7483 112a 0.9698 1.36
93a -6.7483 114a 1.0776 2.17

146 singlet∆E (eV): 7.31Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 102a -0.3634 12.66
88a -8.4061 102a -0.3634 5.18
90a -7.4349 106a 0.3806 1.75
91a -7.2732 114a 1.0776 1.76
92a -7.1201 108a 0.7149 1.27
92a -7.1201 109a 0.7376 6.62
92a -7.1201 110a 0.8463 6.71
92a -7.1201 113a 1.0132 1.98
92a -7.1201 114a 1.0776 2.52
96a -6.4823 116a 1.2858 2.68

147 singlet∆E (eV): 7.33Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.2732 110a 0.8463 1.94
92a -7.1201 110a 0.8463 2.44
92a -7.1201 113a 1.0132 1.31
92a -7.1201 114a 1.0776 2.97
93a -6.7483 110a 0.8463 21.23
93a -6.7483 111a 0.9087 5.13
93a -6.7483 113a 1.0132 3.11
93a -6.7483 114a 1.0776 19.72
94a -6.7130 114a 1.0776 1.16
95a -6.7016 110a 0.8463 6.08

148 singlet∆E (eV): 7.34Osc. strength : 9.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 110a 0.8463 2.93
90a -7.4349 111a 0.9087 3.88
90a -7.4349 114a 1.0776 1.68
91a -7.2732 107a 0.6206 1.31
91a -7.2732 108a 0.7149 1.19
91a -7.2732 109a 0.7376 1.45
91a -7.2732 110a 0.8463 6.27
92a -7.1201 108a 0.7149 2.32
92a -7.1201 110a 0.8463 4.5
92a -7.1201 111a 0.9087 5.67

149 singlet∆E (eV): 7.35Osc. strength : 7.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 102a -0.3634 2.53
88a -8.4061 102a -0.3634 1.28
90a -7.4349 110a 0.8463 1.02
91a -7.2732 108a 0.7149 3.1
91a -7.2732 114a 1.0776 1.21
92a -7.1201 109a 0.7376 3.48
92a -7.1201 110a 0.8463 2.09
92a -7.1201 111a 0.9087 4.7
92a -7.1201 112a 0.9698 1.99
93a -6.7483 108a 0.7149 1.74

150 singlet∆E (eV): 7.35Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 107a 0.6206 2.05
90a -7.4349 109a 0.7376 1.15
91a -7.2732 106a 0.3806 1.08
91a -7.2732 107a 0.6206 7.09
91a -7.2732 109a 0.7376 5.61
91a -7.2732 113a 1.0132 1.43
92a -7.1201 107a 0.6206 1.19
92a -7.1201 108a 0.7149 3.94
92a -7.1201 109a 0.7376 3.29
92a -7.1201 110a 0.8463 6.52

151 singlet∆E (eV): 7.37Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3438 103a -0.1350 1.59
90a -7.4349 107a 0.6206 1.52
91a -7.2732 107a 0.6206 10.61
91a -7.2732 108a 0.7149 1.86
91a -7.2732 109a 0.7376 14.41
91a -7.2732 110a 0.8463 3.98
91a -7.2732 113a 1.0132 3.79
92a -7.1201 111a 0.9087 2.54
93a -6.7483 113a 1.0132 1
93a -6.7483 114a 1.0776 3.32

152 singlet∆E (eV): 7.38Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 102a -0.3634 1.78
87a -8.4154 103a -0.1350 1.91
90a -7.4349 107a 0.6206 10.89
90a -7.4349 108a 0.7149 1.46
91a -7.2732 107a 0.6206 2.02
91a -7.2732 113a 1.0132 2.13
92a -7.1201 108a 0.7149 2.13
92a -7.1201 109a 0.7376 4.75
92a -7.1201 115a 1.2360 1.35
93a -6.7483 112a 0.9698 1.02

153 singlet∆E (eV): 7.39Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3438 103a -0.1350 6.15
91a -7.2732 107a 0.6206 10.86
91a -7.2732 108a 0.7149 2.1
91a -7.2732 110a 0.8463 2.44
91a -7.2732 112a 0.9698 2.29
92a -7.1201 109a 0.7376 1.09
92a -7.1201 111a 0.9087 1.97
92a -7.1201 113a 1.0132 2.3
92a -7.1201 115a 1.2360 1.84
93a -6.7483 116a 1.2858 6.4

154 singlet∆E (eV): 7.40Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 102a -0.3634 1.42
86a -8.5801 104a 0.1097 1.57
87a -8.4154 103a -0.1350 5.18
88a -8.4061 103a -0.1350 2.38
89a -8.3438 102a -0.3634 1.43
89a -8.3438 103a -0.1350 16.47
90a -7.4349 106a 0.3806 1.44
90a -7.4349 107a 0.6206 18.56
90a -7.4349 110a 0.8463 1.03
91a -7.2732 106a 0.3806 1.65

155 singlet∆E (eV): 7.40Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 102a -0.3634 2.15
86a -8.5801 104a 0.1097 1.12
87a -8.4154 103a -0.1350 8.84
89a -8.3438 102a -0.3634 1.59
89a -8.3438 103a -0.1350 23.39
90a -7.4349 107a 0.6206 1.7
91a -7.2732 108a 0.7149 1.59
91a -7.2732 109a 0.7376 1.41
91a -7.2732 112a 0.9698 1.55
93a -6.7483 116a 1.2858 7.81

156 singlet∆E (eV): 7.41Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3438 103a -0.1350 4.41
90a -7.4349 107a 0.6206 4.4
90a -7.4349 108a 0.7149 1.87
91a -7.2732 107a 0.6206 6.2
91a -7.2732 108a 0.7149 3.51
91a -7.2732 110a 0.8463 1.98
91a -7.2732 111a 0.9087 1.58
91a -7.2732 115a 1.2360 1.69
92a -7.1201 109a 0.7376 2.76
92a -7.1201 112a 0.9698 5.42

157 singlet∆E (eV): 7.41Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 103a -0.1350 2.93
89a -8.3438 103a -0.1350 1.35
90a -7.4349 109a 0.7376 2.2
90a -7.4349 112a 0.9698 2.67
90a -7.4349 114a 1.0776 1.01
91a -7.2732 107a 0.6206 3.28
91a -7.2732 109a 0.7376 2.56
91a -7.2732 111a 0.9087 2.05
91a -7.2732 113a 1.0132 1.52
92a -7.1201 109a 0.7376 1.7

158 singlet∆E (eV): 7.42Osc. strength : 7.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 104a 0.1097 4.57
87a -8.4154 103a -0.1350 19.29
88a -8.4061 103a -0.1350 5.63
89a -8.3438 103a -0.1350 1.1
90a -7.4349 106a 0.3806 1.38
90a -7.4349 108a 0.7149 2.79
90a -7.4349 112a 0.9698 1.15
91a -7.2732 106a 0.3806 1.08
91a -7.2732 108a 0.7149 2.76
91a -7.2732 109a 0.7376 5

159 singlet∆E (eV): 7.43Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 102a -0.3634 1.18
86a -8.5801 104a 0.1097 1.03
87a -8.4154 103a -0.1350 7.16
88a -8.4061 103a -0.1350 3.61
89a -8.3438 103a -0.1350 11.32
90a -7.4349 107a 0.6206 3.42
91a -7.2732 107a 0.6206 4.1
91a -7.2732 108a 0.7149 12.09
92a -7.1201 108a 0.7149 1.1
93a -6.7483 115a 1.2360 1.95

160 singlet∆E (eV): 7.44Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 103a -0.1350 1.33
88a -8.4061 103a -0.1350 8.85
89a -8.3438 103a -0.1350 1.59
93a -6.7483 111a 0.9087 1.08
93a -6.7483 112a 0.9698 7.12
93a -6.7483 114a 1.0776 5.13
93a -6.7483 115a 1.2360 25.84
94a -6.7130 115a 1.2360 1.14
95a -6.7016 112a 0.9698 2.63
95a -6.7016 114a 1.0776 2.68

161 singlet∆E (eV): 7.45Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 104a 0.1097 1.23
87a -8.4154 103a -0.1350 13.77
88a -8.4061 103a -0.1350 1.35
90a -7.4349 107a 0.6206 6.4
90a -7.4349 108a 0.7149 5.06
90a -7.4349 110a 0.8463 5.04
90a -7.4349 111a 0.9087 1.05
91a -7.2732 109a 0.7376 2.64
91a -7.2732 110a 0.8463 2.71
91a -7.2732 112a 0.9698 2.08

162 singlet∆E (eV): 7.46Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 101a -0.5371 1.4
86a -8.5801 102a -0.3634 60.14
86a -8.5801 103a -0.1350 1.81
87a -8.4154 102a -0.3634 1.44
88a -8.4061 103a -0.1350 8.85
88a -8.4061 104a 0.1097 1.29
91a -7.2732 109a 0.7376 1.38
93a -6.7483 115a 1.2360 2.11
97a -6.1547 122a 1.9889 2.41

163 singlet∆E (eV): 7.46Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4061 103a -0.1350 5.79
90a -7.4349 107a 0.6206 6.3
90a -7.4349 108a 0.7149 3.03
90a -7.4349 109a 0.7376 1.11
90a -7.4349 112a 0.9698 2
90a -7.4349 113a 1.0132 1.26
91a -7.2732 108a 0.7149 2.68
91a -7.2732 109a 0.7376 2.01
91a -7.2732 110a 0.8463 1.74
92a -7.1201 110a 0.8463 1.73

164 singlet∆E (eV): 7.47Osc. strength : 9.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 102a -0.3634 16.54
87a -8.4154 103a -0.1350 9.64
88a -8.4061 103a -0.1350 23.01
88a -8.4061 104a 0.1097 1.05
90a -7.4349 106a 0.3806 1.45
91a -7.2732 109a 0.7376 2.84
91a -7.2732 112a 0.9698 1.22
92a -7.1201 111a 0.9087 2.42
92a -7.1201 112a 0.9698 2.76
92a -7.1201 114a 1.0776 1.93

165 singlet∆E (eV): 7.47Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.4154 103a -0.1350 7.46
88a -8.4061 103a -0.1350 8.47
88a -8.4061 104a 0.1097 1.14
90a -7.4349 106a 0.3806 3.07
90a -7.4349 109a 0.7376 1.87
91a -7.2732 109a 0.7376 18.57
91a -7.2732 111a 0.9087 1.18
91a -7.2732 112a 0.9698 2.57
91a -7.2732 113a 1.0132 1.24
91a -7.2732 115a 1.2360 2.08

166 singlet∆E (eV): 7.49Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 102a -0.3634 1.05
90a -7.4349 108a 0.7149 4.65
90a -7.4349 109a 0.7376 2.99
90a -7.4349 110a 0.8463 1.01
90a -7.4349 112a 0.9698 1.13
91a -7.2732 110a 0.8463 2.88
91a -7.2732 112a 0.9698 2.16
91a -7.2732 114a 1.0776 1.37
92a -7.1201 113a 1.0132 1.75
92a -7.1201 114a 1.0776 1.57

167 singlet∆E (eV): 7.49Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 107a 0.6206 3.72
90a -7.4349 108a 0.7149 1.76
90a -7.4349 110a 0.8463 1.36
90a -7.4349 111a 0.9087 2.49
90a -7.4349 114a 1.0776 1.55
91a -7.2732 110a 0.8463 5.73
91a -7.2732 112a 0.9698 9.7
91a -7.2732 113a 1.0132 3.92
92a -7.1201 112a 0.9698 2.44
92a -7.1201 113a 1.0132 6.78

168 singlet∆E (eV): 7.51Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 103a -0.1350 3.03
87a -8.4154 104a 0.1097 1.59
88a -8.4061 103a -0.1350 1.59
90a -7.4349 108a 0.7149 1.91
90a -7.4349 109a 0.7376 1.88
90a -7.4349 110a 0.8463 2.14
90a -7.4349 113a 1.0132 1.66
91a -7.2732 109a 0.7376 3.85
91a -7.2732 110a 0.8463 9.98
91a -7.2732 111a 0.9087 1

169 singlet∆E (eV): 7.52Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 103a -0.1350 16.37
87a -8.4154 104a 0.1097 6.64
88a -8.4061 103a -0.1350 1.56
90a -7.4349 108a 0.7149 12.13
90a -7.4349 109a 0.7376 4.65
91a -7.2732 108a 0.7149 5.09
91a -7.2732 109a 0.7376 1.51
91a -7.2732 111a 0.9087 2.43
91a -7.2732 112a 0.9698 2.15
91a -7.2732 114a 1.0776 1.06

170 singlet∆E (eV): 7.53Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.5801 102a -0.3634 4.67
86a -8.5801 103a -0.1350 31.06
87a -8.4154 104a 0.1097 12.48
88a -8.4061 104a 0.1097 1.39
90a -7.4349 108a 0.7149 10.76
90a -7.4349 112a 0.9698 1.12
91a -7.2732 114a 1.0776 1.18
92a -7.1201 112a 0.9698 1.48
92a -7.1201 115a 1.2360 1.23
93a -6.7483 116a 1.2858 4.74

171 singlet∆E (eV): 7.55Osc. strength : 6.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 109a 0.7376 3.49
93a -6.7483 116a 1.2858 2.7
94a -6.7130 109a 0.7376 1.11
94a -6.7130 112a 0.9698 5.33
94a -6.7130 117a 1.4602 41.05
94a -6.7130 119a 1.6378 2.36
94a -6.7130 121a 1.9014 1.42
94a -6.7130 122a 1.9889 1.87
94a -6.7130 124a 2.1330 1.38
94a -6.7130 126a 2.2878 1.73

172 singlet∆E (eV): 7.56Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 107a 0.6206 1.03
90a -7.4349 108a 0.7149 1.14
90a -7.4349 109a 0.7376 4.86
91a -7.2732 113a 1.0132 1.63
93a -6.7483 117a 1.4602 5.05
94a -6.7130 112a 0.9698 2.77
94a -6.7130 117a 1.4602 12.42
94a -6.7130 122a 1.9889 1.44
95a -6.7016 116a 1.2858 1.3
95a -6.7016 117a 1.4602 7.51

173 singlet∆E (eV): 7.57Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 109a 0.7376 7.92
91a -7.2732 110a 0.8463 1.04
91a -7.2732 112a 0.9698 1.05
92a -7.1201 110a 0.8463 2.07
92a -7.1201 111a 0.9087 5
93a -6.7483 117a 1.4602 6.42
94a -6.7130 117a 1.4602 2.07
94a -6.7130 119a 1.6378 1.03
95a -6.7016 115a 1.2360 1.01
95a -6.7016 117a 1.4602 11.78

174 singlet∆E (eV): 7.58Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 107a 0.6206 4.37
90a -7.4349 108a 0.7149 7.53
90a -7.4349 109a 0.7376 3.17
90a -7.4349 110a 0.8463 3.85
91a -7.2732 108a 0.7149 1.23
91a -7.2732 110a 0.8463 8.34
91a -7.2732 111a 0.9087 6.34
91a -7.2732 113a 1.0132 1.61
92a -7.1201 108a 0.7149 3.17
92a -7.1201 111a 0.9087 5.05

175 singlet∆E (eV): 7.58Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 1.21
85a -9.5734 102a -0.3634 1.81
90a -7.4349 109a 0.7376 7.2
90a -7.4349 110a 0.8463 1.68
90a -7.4349 112a 0.9698 1.85
91a -7.2732 108a 0.7149 2.57
91a -7.2732 111a 0.9087 3.42
91a -7.2732 114a 1.0776 4.37
92a -7.1201 110a 0.8463 2.08
92a -7.1201 111a 0.9087 1.32

176 singlet∆E (eV): 7.60Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 107a 0.6206 1.1
90a -7.4349 109a 0.7376 9.35
90a -7.4349 111a 0.9087 1.05
90a -7.4349 112a 0.9698 2.11
90a -7.4349 113a 1.0132 1.43
91a -7.2732 111a 0.9087 2.97
91a -7.2732 114a 1.0776 1.31
92a -7.1201 113a 1.0132 3.16
92a -7.1201 114a 1.0776 1.21
92a -7.1201 115a 1.2360 3.81

177 singlet∆E (eV): 7.61Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 1.04
85a -9.5734 102a -0.3634 2.83
90a -7.4349 109a 0.7376 1.35
90a -7.4349 113a 1.0132 1.77
90a -7.4349 114a 1.0776 1.14
91a -7.2732 110a 0.8463 6.48
91a -7.2732 111a 0.9087 3.1
91a -7.2732 113a 1.0132 10.78
92a -7.1201 108a 0.7149 1.62
92a -7.1201 112a 0.9698 2.14

178 singlet∆E (eV): 7.62Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 2.02
85a -9.5734 102a -0.3634 2.33
91a -7.2732 110a 0.8463 2.29
91a -7.2732 113a 1.0132 10.12
92a -7.1201 113a 1.0132 1.48
92a -7.1201 114a 1.0776 1.38
94a -6.7130 113a 1.0132 6.07
94a -6.7130 117a 1.4602 2.37
94a -6.7130 119a 1.6378 23.38
94a -6.7130 120a 1.7637 3.65

179 singlet∆E (eV): 7.63Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 2.94
85a -9.5734 102a -0.3634 2.78
90a -7.4349 110a 0.8463 5.09
90a -7.4349 113a 1.0132 2.46
90a -7.4349 114a 1.0776 2.65
91a -7.2732 111a 0.9087 1.88
91a -7.2732 115a 1.2360 1.06
92a -7.1201 109a 0.7376 1.09
92a -7.1201 111a 0.9087 2.46
92a -7.1201 112a 0.9698 4.26

180 singlet∆E (eV): 7.63Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 8.06
85a -9.5734 99a -0.9365 1.62
85a -9.5734 101a -0.5371 2.22
85a -9.5734 102a -0.3634 8.33
90a -7.4349 107a 0.6206 2.29
90a -7.4349 108a 0.7149 3.26
90a -7.4349 109a 0.7376 8.71
90a -7.4349 113a 1.0132 5.75
90a -7.4349 114a 1.0776 3.36
91a -7.2732 111a 0.9087 4.3

181 singlet∆E (eV): 7.64Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 1.92
85a -9.5734 102a -0.3634 1.43
90a -7.4349 108a 0.7149 3.57
90a -7.4349 109a 0.7376 1.77
92a -7.1201 112a 0.9698 3.17
92a -7.1201 113a 1.0132 1.08
93a -6.7483 117a 1.4602 1.23
95a -6.7016 115a 1.2360 1.02
95a -6.7016 120a 1.7637 1.16
96a -6.4823 120a 1.7637 3.77

182 singlet∆E (eV): 7.64Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 107a 0.6206 1.16
90a -7.4349 109a 0.7376 4.47
90a -7.4349 111a 0.9087 1.13
91a -7.2732 112a 0.9698 2.74
91a -7.2732 114a 1.0776 1.96
92a -7.1201 112a 0.9698 1.13
92a -7.1201 114a 1.0776 2.13
93a -6.7483 113a 1.0132 3.3
93a -6.7483 115a 1.2360 2.62
93a -6.7483 117a 1.4602 11.79

183 singlet∆E (eV): 7.66Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 108a 0.7149 1.08
90a -7.4349 110a 0.8463 21.68
90a -7.4349 113a 1.0132 1.84
90a -7.4349 114a 1.0776 5.94
91a -7.2732 109a 0.7376 1.29
91a -7.2732 112a 0.9698 9.34
91a -7.2732 113a 1.0132 2.29
91a -7.2732 115a 1.2360 3.14
92a -7.1201 111a 0.9087 2.61
92a -7.1201 113a 1.0132 2.22

184 singlet∆E (eV): 7.67Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 15.67
85a -9.5734 99a -0.9365 1.97
85a -9.5734 102a -0.3634 4.06
90a -7.4349 108a 0.7149 3.27
90a -7.4349 113a 1.0132 3.01
91a -7.2732 109a 0.7376 1.28
91a -7.2732 110a 0.8463 1.06
91a -7.2732 111a 0.9087 6.07
91a -7.2732 113a 1.0132 7.88
91a -7.2732 114a 1.0776 3.16

185 singlet∆E (eV): 7.68Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 3.23
85a -9.5734 101a -0.5371 1.96
85a -9.5734 102a -0.3634 5.53
90a -7.4349 109a 0.7376 1.83
90a -7.4349 112a 0.9698 1.01
90a -7.4349 113a 1.0132 18.96
90a -7.4349 114a 1.0776 5.5
91a -7.2732 112a 0.9698 2.82
91a -7.2732 113a 1.0132 5.06
91a -7.2732 114a 1.0776 1.41

186 singlet∆E (eV): 7.70Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 2.09
90a -7.4349 113a 1.0132 3.01
91a -7.2732 110a 0.8463 1.26
91a -7.2732 112a 0.9698 1.6
91a -7.2732 113a 1.0132 6.79
92a -7.1201 111a 0.9087 1.54
93a -6.7483 117a 1.4602 13.49
93a -6.7483 119a 1.6378 3.05
93a -6.7483 121a 1.9014 1.6
93a -6.7483 123a 2.0967 1.41

187 singlet∆E (eV): 7.70Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 2.95
90a -7.4349 109a 0.7376 1.57
90a -7.4349 110a 0.8463 2.68
90a -7.4349 111a 0.9087 1.09
90a -7.4349 113a 1.0132 10.86
91a -7.2732 110a 0.8463 1.53
91a -7.2732 111a 0.9087 3.31
91a -7.2732 112a 0.9698 1.68
91a -7.2732 113a 1.0132 5.53
91a -7.2732 114a 1.0776 11.09

188 singlet∆E (eV): 7.71Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 113a 1.0132 5.89
91a -7.2732 112a 0.9698 1.35
91a -7.2732 113a 1.0132 2.28
91a -7.2732 114a 1.0776 1.64
92a -7.1201 118a 1.5451 1.73
93a -6.7483 114a 1.0776 1.58
93a -6.7483 116a 1.2858 1.32
93a -6.7483 117a 1.4602 3.59
93a -6.7483 118a 1.5451 10.57
93a -6.7483 121a 1.9014 2.25

189 singlet∆E (eV): 7.72Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.4349 110a 0.8463 2.33
90a -7.4349 114a 1.0776 1.55
91a -7.2732 111a 0.9087 1.26
91a -7.2732 114a 1.0776 1.01
92a -7.1201 114a 1.0776 1.76
92a -7.1201 116a 1.2858 2.46
93a -6.7483 117a 1.4602 3.46
93a -6.7483 118a 1.5451 3.04
93a -6.7483 119a 1.6378 2.16
93a -6.7483 121a 1.9014 2.08

190 singlet∆E (eV): 7.74Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 1.94
85a -9.5734 102a -0.3634 1.47
90a -7.4349 110a 0.8463 3.23
90a -7.4349 111a 0.9087 1.04
90a -7.4349 113a 1.0132 4.65
90a -7.4349 114a 1.0776 1.14
91a -7.2732 110a 0.8463 2.32
91a -7.2732 111a 0.9087 4.91
91a -7.2732 112a 0.9698 2.17
91a -7.2732 114a 1.0776 4.5

191 singlet∆E (eV): 7.75Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 1.76
85a -9.5734 101a -0.5371 1.13
85a -9.5734 102a -0.3634 1.91
90a -7.4349 111a 0.9087 2.08
90a -7.4349 113a 1.0132 1.68
90a -7.4349 114a 1.0776 1.25
91a -7.2732 110a 0.8463 1.13
91a -7.2732 111a 0.9087 11.71
91a -7.2732 112a 0.9698 2.13
91a -7.2732 114a 1.0776 4.24

192 singlet∆E (eV): 7.77Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7483 118a 1.5451 3.48
94a -6.7130 117a 1.4602 1.36
94a -6.7130 118a 1.5451 83.54
95a -6.7016 118a 1.5451 1.84
95a -6.7016 119a 1.6378 2.17

193 singlet∆E (eV): 7.78Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3438 104a 0.1097 2.23
90a -7.4349 110a 0.8463 1.83
90a -7.4349 111a 0.9087 6.31
91a -7.2732 114a 1.0776 3.87
92a -7.1201 115a 1.2360 1.63
93a -6.7483 118a 1.5451 10
93a -6.7483 119a 1.6378 5.55
94a -6.7130 120a 1.7637 1.27
95a -6.7016 119a 1.6378 7.38
95a -6.7016 121a 1.9014 2.1

194 singlet∆E (eV): 7.78Osc. strength : 5.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 16.21
85a -9.5734 101a -0.5371 3.35
85a -9.5734 102a -0.3634 7.05
89a -8.3438 104a 0.1097 3.75
90a -7.4349 110a 0.8463 3.47
90a -7.4349 111a 0.9087 2.23
90a -7.4349 112a 0.9698 1.16
91a -7.2732 113a 1.0132 2.14
92a -7.1201 115a 1.2360 9.81
95a -6.7016 120a 1.7637 3.06

195 singlet∆E (eV): 7.80Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 20.73
85a -9.5734 101a -0.5371 4.86
85a -9.5734 102a -0.3634 10.6
89a -8.3438 104a 0.1097 12.72
91a -7.2732 112a 0.9698 1.06
91a -7.2732 115a 1.2360 2.13
91a -7.2732 116a 1.2858 1.07
92a -7.1201 115a 1.2360 4.49
92a -7.1201 116a 1.2858 1.77
93a -6.7483 120a 1.7637 1.45

196 singlet∆E (eV): 7.80Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3438 104a 0.1097 49.12
89a -8.3438 106a 0.3806 1.06
89a -8.3438 107a 0.6206 1.47
93a -6.7483 118a 1.5451 1.24
93a -6.7483 119a 1.6378 1.8
94a -6.7130 120a 1.7637 2.7
95a -6.7016 119a 1.6378 5.67
95a -6.7016 120a 1.7637 2.93
97a -6.1547 126a 2.2878 5.64
97a -6.1547 127a 2.3617 7.46

197 singlet∆E (eV): 7.81Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 2.82
89a -8.3438 104a 0.1097 9.43
90a -7.4349 108a 0.7149 1.85
90a -7.4349 110a 0.8463 1.04
90a -7.4349 111a 0.9087 21.27
90a -7.4349 112a 0.9698 14.16
90a -7.4349 114a 1.0776 3.27
91a -7.2732 111a 0.9087 4.01
91a -7.2732 112a 0.9698 1.14
91a -7.2732 114a 1.0776 2.48

198 singlet∆E (eV): 7.82Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3438 104a 0.1097 2.25
90a -7.4349 109a 0.7376 2.75
90a -7.4349 110a 0.8463 2.01
90a -7.4349 111a 0.9087 8.75
90a -7.4349 114a 1.0776 3.39
91a -7.2732 112a 0.9698 5.24
91a -7.2732 115a 1.2360 1.9
92a -7.1201 112a 0.9698 1.31
92a -7.1201 115a 1.2360 2.5
92a -7.1201 116a 1.2858 3.52

199 singlet∆E (eV): 7.82Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.5734 98a -1.1416 1.87
85a -9.5734 102a -0.3634 1.22
90a -7.4349 109a 0.7376 1.5
90a -7.4349 110a 0.8463 4.01
90a -7.4349 111a 0.9087 6.93
90a -7.4349 114a 1.0776 2.19
91a -7.2732 112a 0.9698 3.06
91a -7.2732 115a 1.2360 1.18
92a -7.1201 112a 0.9698 1.03
92a -7.1201 114a 1.0776 1.06

200 singlet∆E (eV): 7.84Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.3438 104a 0.1097 4.53
90a -7.4349 108a 0.7149 2.86
90a -7.4349 109a 0.7376 1.27
90a -7.4349 110a 0.8463 2.2
90a -7.4349 111a 0.9087 1.35
90a -7.4349 112a 0.9698 6.26
91a -7.2732 112a 0.9698 6.7
91a -7.2732 114a 1.0776 4.31
91a -7.2732 115a 1.2360 8.61
91a -7.2732 116a 1.2858 3.4

Final results

Total Energy -2174.94313872 Eh
Final Single Point Energy -2174.84809964
CPCM Dielectric -0.06802509 Eh
Nuclear Repulsion 2556.3969019 Eh

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