GENERAL INFO

Title: /Principal_dataset/3i 3i-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328720
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S3
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 2

Bond distances

Atom1 Atom2 Distance
S1 C21 1.646574
S2 C19 1.647348
H3 C11 1.080478
N4 H26 1.024425
N4 H27 1.061689
N4 H38 1.028171
N4 C22 1.441223
N5 H28 1.074162
N5 H37 1.027628
N5 H29 1.025110
N5 C16 1.436441
O6 C25 1.232061
O7 C15 1.231003
C8 H30 1.092548
C8 C14 1.509147
C8 C24 1.505015
C8 C12 1.503220
C9 C11 1.359499
C9 H31 1.082090
C9 C10 1.418672
C10 H32 1.082096
C10 C12 1.362572
C11 S13 1.709799
C12 S13 1.724453
C14 C15 1.446193
C14 C16 1.348145
C15 N17 1.370279
C16 N18 1.351907
N17 H36 1.014505
N17 C19 1.359259
N18 H35 1.015381
N18 C19 1.361951
N20 C21 1.363041
N20 H34 1.015253
N20 C22 1.349708
C21 N23 1.358912
C22 C24 1.349534
N23 H33 1.014928
N23 C25 1.370923
C24 C25 1.442838

Solvation input

CPCM Dielectric -0.37775211Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -2175.77170832 Eh
Nuclear Repulsion 2622.52429433 Eh
Electronic Energy -4798.29600265 Eh
One Electron Energy -8149.14911410 Eh
Two Electron Energy 3350.85311145 Eh
Potential Energy -4344.13499858 Eh
Kinetic Energy 2168.36329027 Eh
Virial Ratio 2.00341659

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 5.55100 -4.44302 1.10798
y -0.93828 -0.84061 -1.77889
z 7.22954 -5.68947 1.54007
μ [Debye] 6.61057

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 -79.959270 0.00 0 0.0000
1 singlet -79.823418 3.70 29816 335.394 5.14E-04 -5.91E-02 2.12E-02 4.16E-02 7.53E-02
2 singlet -79.823037 3.71 29900 334.456 7.19E-05 2.78E-02 -3.46E-03 2.25E-03 2.81E-02
3 singlet -79.816322 3.89 31373 318.744 7.94E-02 -7.99E-01 4.41E-01 2.96E-02 9.13E-01
4 singlet -79.810540 4.05 32642 306.353 2.13E-01 -1.11 7.40E-01 6.06E-01 1.46
5 singlet -79.807573 4.13 33294 300.360 1.29E-02 9.29E-02 -8.00E-02 3.36E-01 3.58E-01
6 singlet -79.804952 4.20 33869 295.259 5.03E-04 -2.74E-02 5.27E-02 -3.67E-02 6.99E-02
7 singlet -79.804224 4.22 34029 293.873 2.50E-03 -8.25E-02 3.41E-02 -1.27E-01 1.55E-01
8 singlet -79.803393 4.24 34211 292.307 6.17E-03 2.21E-01 -4.50E-02 9.12E-02 2.43E-01
9 singlet -79.797313 4.41 35545 281.334 1.19E-02 -3.48E-03 5.51E-03 -3.32E-01 3.32E-01
10 singlet -79.793553 4.51 36371 274.950 6.99E-03 -2.31E-01 3.35E-02 9.21E-02 2.51E-01
11 singlet -79.793103 4.52 36469 274.205 1.03E-01 9.53E-01 -5.10E-02 -1.41E-01 9.65E-01
12 singlet -79.791622 4.56 36794 271.783 1.35E-03 1.07E-01 1.92E-02 -1.05E-02 1.10E-01
13 singlet -79.790544 4.59 37031 270.046 5.60E-03 -1.68E-01 2.57E-02 1.44E-01 2.23E-01
14 singlet -79.787708 4.67 37653 265.583 3.41E-02 -5.41E-01 5.92E-02 3.44E-02 5.46E-01
15 singlet -79.783902 4.77 38489 259.818 3.38E-01 1.65 -3.49E-01 2.15E-01 1.70
16 singlet -79.780976 4.85 39131 255.555 2.49E-01 1.00 -2.75E-01 -1.01 1.44
17 singlet -79.779306 4.90 39498 253.183 1.02E-01 -8.04E-01 9.62E-02 4.40E-01 9.22E-01
18 singlet -79.774549 5.03 40542 246.663 8.37E-02 1.73E-01 -6.80E-02 8.03E-01 8.24E-01
19 singlet -79.774000 5.04 40662 245.932 9.10E-03 4.93E-02 2.35E-02 -2.65E-01 2.71E-01
20 singlet -79.771414 5.11 41230 242.547 5.92E-02 1.79E-01 -3.27E-02 6.63E-01 6.87E-01
21 singlet -79.770702 5.13 41386 241.631 2.90E-01 3.34E-01 -8.32E-02 -1.48 1.52
22 singlet -79.768528 5.19 41863 238.877 2.75E-01 1.34 -5.16E-01 3.00E-01 1.47
23 singlet -79.762093 5.37 43275 231.081 1.26E-02 8.28E-02 -1.62E-02 -2.99E-01 3.10E-01
24 singlet -79.758800 5.45 43998 227.286 3.42E-03 5.89E-02 9.50E-02 1.14E-01 1.60E-01
25 singlet -79.758203 5.47 44129 226.610 3.06E-02 -3.47E-01 2.78E-01 1.75E-01 4.78E-01
26 singlet -79.757724 5.48 44234 226.072 1.03E-02 -2.08E-01 -1.69E-01 6.88E-02 2.77E-01
27 singlet -79.754998 5.56 44832 223.055 4.40E-03 5.48E-02 -3.32E-02 -1.67E-01 1.79E-01
28 singlet -79.753685 5.59 45121 221.630 3.37E-02 -3.22E-02 -1.95E-01 -4.55E-01 4.96E-01
29 singlet -79.752612 5.62 45356 220.479 1.80E-03 4.64E-02 6.35E-02 8.30E-02 1.14E-01
30 singlet -79.751037 5.67 45702 218.812 2.82E-02 -1.43E-01 1.02E-01 4.14E-01 4.50E-01
31 singlet -79.748978 5.72 46154 216.669 8.77E-03 2.36E-01 -8.00E-02 2.01E-02 2.50E-01
32 singlet -79.747416 5.76 46496 215.072 4.18E-03 -1.22E-01 -1.15E-01 -3.47E-02 1.72E-01
33 singlet -79.745730 5.81 46866 213.374 1.33E-02 -1.04E-01 8.72E-02 -2.73E-01 3.05E-01
34 singlet -79.745441 5.82 46930 213.086 1.72E-02 -1.20E-01 1.13E-01 3.06E-01 3.48E-01
35 singlet -79.742762 5.89 47518 210.449 1.97E-02 1.07E-01 -4.50E-02 -3.50E-01 3.69E-01
36 singlet -79.742055 5.91 47673 209.764 1.11E-01 -7.62E-01 -2.65E-01 -3.45E-01 8.78E-01
37 singlet -79.741690 5.92 47753 209.412 1.50E-02 1.50E-01 -2.55E-01 -1.26E-01 3.22E-01
38 singlet -79.741131 5.94 47876 208.876 2.84E-02 -1.31E-01 -3.94E-01 -1.50E-01 4.42E-01
39 singlet -79.740442 5.95 48027 208.218 8.33E-02 -4.03E-01 -6.33E-01 8.11E-02 7.55E-01
40 singlet -79.740146 5.96 48092 207.937 3.34E-02 4.48E-01 -1.87E-02 1.67E-01 4.78E-01
41 singlet -79.737067 6.05 48768 205.055 3.38E-02 3.68E-02 -7.55E-02 4.70E-01 4.78E-01
42 singlet -79.736140 6.07 48971 204.203 8.86E-03 5.92E-02 2.08E-01 -1.13E-01 2.44E-01
43 singlet -79.734840 6.11 49257 203.021 2.57E-02 3.50E-01 -2.08E-01 -7.82E-02 4.15E-01
44 singlet -79.732177 6.18 49841 200.640 5.73E-02 -3.60E-01 3.89E-01 3.11E-01 6.15E-01
45 singlet -79.728524 6.28 50643 197.463 4.17E-02 -7.45E-02 4.23E-01 2.93E-01 5.20E-01
46 singlet -79.727611 6.30 50843 196.685 1.22E-01 -3.31E-01 8.04E-01 1.94E-01 8.91E-01
47 singlet -79.727180 6.32 50938 196.320 4.92E-02 1.42E-01 -5.44E-01 3.16E-02 5.64E-01
48 singlet -79.723692 6.41 51703 193.413 6.15E-02 -1.60E-01 5.33E-01 2.86E-01 6.25E-01
49 singlet -79.723364 6.42 51775 193.144 1.76E-03 -6.83E-02 -7.43E-02 -3.18E-02 1.05E-01
50 singlet -79.722790 6.43 51901 192.676 1.25E-02 2.80E-01 1.56E-02 -3.32E-02 2.82E-01
51 singlet -79.722303 6.45 52008 192.280 1.14E-03 1.82E-02 5.28E-02 6.44E-02 8.52E-02
52 singlet -79.721810 6.46 52116 191.881 6.78E-02 9.41E-02 -6.02E-01 -2.37E-01 6.54E-01
53 singlet -79.720873 6.49 52322 191.126 2.36E-02 -1.73E-02 3.71E-01 1.03E-01 3.86E-01
54 singlet -79.720217 6.50 52466 190.601 2.36E-01 -1.61E-01 1.17 2.89E-01 1.21
55 singlet -79.719853 6.51 52546 190.312 1.81E-02 -4.69E-02 -1.74E-01 -2.85E-01 3.37E-01
56 singlet -79.719648 6.52 52591 190.149 8.82E-03 2.07E-01 -1.01E-01 4.42E-02 2.35E-01
57 singlet -79.719461 6.53 52632 190.001 4.44E-02 1.48E-01 -4.87E-01 -1.35E-01 5.27E-01
58 singlet -79.719239 6.53 52681 189.825 4.70E-03 4.98E-02 3.53E-02 1.60E-01 1.71E-01
59 singlet -79.718181 6.56 52913 188.992 1.61E-02 -2.04E-01 2.13E-01 -1.12E-01 3.16E-01
60 singlet -79.715908 6.62 53412 187.227 4.68E-02 1.88E-01 -4.40E-01 -2.41E-01 5.37E-01
61 singlet -79.715737 6.63 53449 187.095 1.79E-02 3.81E-02 2.43E-01 -2.22E-01 3.32E-01
62 singlet -79.715174 6.64 53573 186.664 3.17E-02 -1.76E-01 3.56E-01 1.92E-01 4.41E-01
63 singlet -79.714392 6.66 53744 186.068 1.69E-02 2.12E-01 -8.48E-02 -2.27E-01 3.22E-01
64 singlet -79.712626 6.71 54132 184.736 1.31E-03 5.42E-02 4.19E-02 -5.72E-02 8.93E-02
65 singlet -79.712377 6.72 54187 184.549 7.13E-04 5.92E-02 -1.90E-02 2.13E-02 6.58E-02
66 singlet -79.711789 6.73 54316 184.111 1.40E-02 -7.73E-02 2.49E-01 1.30E-01 2.92E-01
67 singlet -79.711019 6.76 54485 183.540 1.47E-02 9.28E-02 -2.49E-01 1.35E-01 2.98E-01
68 singlet -79.710148 6.78 54676 182.898 1.16E-02 1.01E-01 -4.55E-02 2.40E-01 2.65E-01
69 singlet -79.709899 6.79 54731 182.715 6.30E-03 7.26E-02 1.15E-01 1.38E-01 1.94E-01
70 singlet -79.709455 6.80 54828 182.390 5.32E-03 -2.73E-02 1.60E-01 -7.41E-02 1.78E-01
71 singlet -79.709013 6.81 54925 182.068 8.56E-03 -1.04E-01 1.78E-02 2.00E-01 2.26E-01
72 singlet -79.707498 6.85 55258 180.973 1.46E-02 2.68E-01 -8.72E-02 8.69E-02 2.95E-01
73 singlet -79.705935 6.89 55600 179.857 3.23E-03 -7.01E-02 7.33E-02 9.41E-02 1.38E-01
74 singlet -79.705489 6.91 55698 179.540 2.79E-03 7.42E-02 3.28E-02 9.95E-02 1.28E-01
75 singlet -79.705297 6.91 55741 179.404 2.41E-03 -4.64E-02 -1.09E-01 4.51E-03 1.19E-01
76 singlet -79.704973 6.92 55812 179.176 2.59E-03 7.62E-02 8.56E-02 4.62E-02 1.23E-01
77 singlet -79.703636 6.96 56105 178.239 3.97E-03 1.73E-02 -1.29E-01 -7.87E-02 1.52E-01
78 singlet -79.703557 6.96 56122 178.184 1.16E-02 -1.65E-01 1.87E-01 7.37E-02 2.61E-01
79 singlet -79.703300 6.97 56179 178.005 8.10E-03 2.05E-01 -3.42E-02 6.47E-02 2.17E-01
80 singlet -79.702889 6.98 56269 177.720 9.04E-03 1.98E-01 -2.41E-02 -1.14E-01 2.30E-01
81 singlet -79.702384 6.99 56380 177.370 6.53E-04 1.82E-02 5.27E-02 2.64E-02 6.18E-02
82 singlet -79.701845 7.00 56498 176.999 4.61E-03 -7.67E-02 5.57E-03 1.44E-01 1.63E-01
83 singlet -79.701652 7.01 56541 176.866 6.51E-03 1.41E-01 -1.31E-01 2.55E-02 1.94E-01
84 singlet -79.701227 7.02 56634 176.575 2.73E-02 2.87E-01 -2.63E-01 8.41E-02 3.98E-01
85 singlet -79.700235 7.05 56851 175.899 1.47E-03 6.23E-02 -9.39E-03 -6.76E-02 9.25E-02
86 singlet -79.699216 7.08 57075 175.209 1.47E-03 -4.18E-02 -1.19E-02 8.13E-02 9.22E-02
87 singlet -79.698934 7.08 57137 175.020 1.01E-02 2.01E-01 -3.13E-02 -1.29E-01 2.41E-01
88 singlet -79.697729 7.12 57402 174.213 1.39E-03 1.65E-02 8.66E-02 -1.46E-02 8.93E-02
89 singlet -79.697136 7.13 57532 173.819 5.81E-03 1.66E-01 4.87E-02 -5.76E-02 1.82E-01
90 singlet -79.696936 7.14 57575 173.687 3.06E-03 1.92E-02 -1.26E-01 -3.49E-02 1.32E-01
91 singlet -79.696511 7.15 57669 173.406 1.13E-03 -6.32E-02 2.58E-02 -4.25E-02 8.04E-02
92 singlet -79.695780 7.17 57829 172.925 1.01E-03 -5.84E-02 -2.57E-02 4.16E-02 7.62E-02
93 singlet -79.694905 7.19 58021 172.352 1.26E-02 1.01E-01 1.64E-01 1.86E-01 2.68E-01
94 singlet -79.694766 7.20 58052 172.262 9.66E-03 2.27E-01 4.37E-02 3.54E-02 2.34E-01
95 singlet -79.694300 7.21 58154 171.959 3.76E-03 9.69E-02 -9.66E-02 5.07E-02 1.45E-01
96 singlet -79.694151 7.21 58187 171.862 1.88E-02 -9.58E-02 -2.35E-01 2.05E-01 3.26E-01
97 singlet -79.693272 7.24 58380 171.294 1.01E-02 -7.10E-02 7.99E-02 -2.14E-01 2.39E-01
98 singlet -79.692483 7.26 58553 170.788 4.98E-03 1.28E-02 2.87E-02 1.64E-01 1.67E-01
99 singlet -79.692352 7.26 58582 170.704 9.87E-03 -7.68E-02 -2.10E-01 -7.11E-02 2.35E-01
100 singlet -79.691785 7.28 58706 170.342 1.79E-02 -1.83E-01 -9.96E-03 -2.58E-01 3.17E-01
101 singlet -79.691327 7.29 58807 170.051 6.34E-03 7.51E-02 1.72E-01 7.06E-03 1.88E-01
102 singlet -79.690691 7.31 58946 169.648 8.58E-03 1.36E-01 1.91E-02 -1.70E-01 2.19E-01
103 singlet -79.690535 7.31 58980 169.550 1.07E-02 -8.11E-02 5.86E-02 -2.23E-01 2.44E-01
104 singlet -79.690322 7.32 59027 169.415 2.76E-02 2.70E-01 2.76E-02 -2.83E-01 3.92E-01
105 singlet -79.689348 7.34 59241 168.804 2.64E-03 2.26E-02 6.42E-02 1.00E-01 1.21E-01
106 singlet -79.688665 7.36 59391 168.378 1.83E-03 -2.55E-02 -9.18E-02 3.31E-02 1.00E-01
107 singlet -79.687977 7.38 59542 167.951 1.75E-03 -3.31E-02 -9.02E-03 9.23E-02 9.85E-02
108 singlet -79.687446 7.40 59658 167.623 1.54E-02 -2.78E-01 -7.44E-02 4.69E-02 2.91E-01
109 singlet -79.687250 7.40 59701 167.502 7.37E-02 -4.10E-01 -3.74E-01 -3.13E-01 6.37E-01
110 singlet -79.686795 7.41 59801 167.223 2.89E-02 2.65E-01 2.94E-01 -4.48E-02 3.99E-01
111 singlet -79.686393 7.43 59890 166.976 6.21E-02 -2.28E-01 5.30E-01 9.33E-02 5.84E-01
112 singlet -79.686173 7.43 59938 166.841 1.91E-02 7.76E-02 3.14E-01 -2.02E-02 3.24E-01
113 singlet -79.685430 7.45 60101 166.389 4.10E-03 -1.35E-01 6.32E-03 -6.39E-02 1.49E-01
114 singlet -79.684719 7.47 60257 165.958 5.25E-04 -2.29E-02 1.39E-02 -4.63E-02 5.35E-02
115 singlet -79.684148 7.49 60382 165.614 1.21E-02 2.47E-01 -1.63E-02 7.00E-02 2.57E-01
116 singlet -79.683379 7.51 60551 165.152 2.87E-02 -3.37E-01 2.00E-01 4.55E-02 3.95E-01
117 singlet -79.683237 7.51 60582 165.067 7.25E-02 -5.51E-01 -2.58E-01 -1.54E-01 6.28E-01
118 singlet -79.682926 7.52 60650 164.881 2.59E-02 3.66E-01 -6.90E-02 4.33E-02 3.74E-01
119 singlet -79.682491 7.53 60746 164.622 2.74E-02 3.70E-01 -8.45E-02 6.57E-02 3.85E-01
120 singlet -79.681721 7.55 60915 164.166 3.52E-03 2.85E-02 1.34E-01 -1.07E-02 1.37E-01
121 singlet -79.681333 7.56 61000 163.936 1.46E-02 2.28E-01 1.52E-01 5.92E-02 2.80E-01
122 singlet -79.681209 7.57 61027 163.863 9.50E-04 -7.59E-03 -3.71E-02 6.06E-02 7.16E-02
123 singlet -79.680774 7.58 61123 163.607 6.69E-03 7.49E-02 1.38E-01 -1.05E-01 1.89E-01
124 singlet -79.680451 7.59 61194 163.418 3.62E-03 1.36E-01 2.85E-02 5.19E-03 1.39E-01
125 singlet -79.679962 7.60 61301 163.131 1.36E-02 -2.22E-01 -7.85E-02 -1.31E-01 2.70E-01
126 singlet -79.679803 7.60 61336 163.039 1.34E-02 -1.82E-01 1.84E-01 6.99E-02 2.68E-01
127 singlet -79.679344 7.62 61436 162.772 1.03E-02 -2.34E-01 -1.19E-02 -2.08E-02 2.35E-01
128 singlet -79.679184 7.62 61472 162.678 1.31E-02 2.32E-02 -2.04E-01 -1.68E-01 2.65E-01
129 singlet -79.678809 7.63 61554 162.461 9.09E-03 1.53E-01 3.08E-02 -1.55E-01 2.20E-01
130 singlet -79.678681 7.64 61582 162.387 1.63E-03 -3.39E-02 -7.81E-02 -3.84E-02 9.35E-02
131 singlet -79.678200 7.65 61688 162.109 1.71E-02 -2.49E-01 -4.22E-02 -1.64E-01 3.02E-01
132 singlet -79.677775 7.66 61781 161.864 1.77E-02 2.26E-01 6.07E-02 1.98E-01 3.07E-01
133 singlet -79.677567 7.67 61826 161.745 3.02E-02 7.98E-02 1.62E-01 -3.58E-01 4.01E-01
134 singlet -79.677463 7.67 61849 161.685 2.26E-02 -3.34E-01 8.93E-02 -2.00E-02 3.47E-01
135 singlet -79.677307 7.67 61884 161.595 1.34E-02 -2.05E-01 5.22E-02 -1.63E-01 2.67E-01
136 singlet -79.677051 7.68 61940 161.449 3.11E-02 3.56E-01 1.35E-01 1.42E-01 4.06E-01
137 singlet -79.676741 7.69 62008 161.272 1.21E-02 -1.26E-01 -2.03E-02 -2.19E-01 2.54E-01
138 singlet -79.676693 7.69 62018 161.245 2.94E-02 2.61E-01 -9.48E-02 -2.80E-01 3.95E-01
139 singlet -79.676247 7.70 62116 160.990 1.65E-02 -2.90E-01 -5.63E-02 1.37E-02 2.96E-01
140 singlet -79.675814 7.71 62211 160.744 6.53E-03 1.73E-02 1.67E-01 7.88E-02 1.85E-01
141 singlet -79.674788 7.74 62436 160.165 1.03E-01 6.20E-01 3.38E-01 -2.11E-01 7.38E-01
142 singlet -79.674532 7.75 62493 160.021 2.67E-02 -3.52E-01 -1.23E-01 -3.73E-02 3.75E-01
143 singlet -79.674430 7.75 62515 159.963 1.21E-02 1.01E-01 4.91E-03 2.32E-01 2.53E-01
144 singlet -79.673866 7.77 62639 159.647 4.19E-02 -4.63E-01 -6.35E-02 3.82E-02 4.69E-01
145 singlet -79.673410 7.78 62739 159.393 6.76E-03 1.32E-01 1.18E-02 -1.33E-01 1.88E-01
146 singlet -79.673342 7.78 62754 159.355 1.25E-02 9.12E-02 -6.93E-02 -2.29E-01 2.56E-01
147 singlet -79.673000 7.79 62829 159.164 8.70E-03 4.22E-02 -1.48E-01 -1.48E-01 2.13E-01
148 singlet -79.672569 7.80 62923 158.925 2.13E-02 3.01E-01 -1.17E-01 8.18E-02 3.33E-01
149 singlet -79.672193 7.81 63006 158.717 2.38E-02 1.05E-01 2.24E-01 2.51E-01 3.53E-01
150 singlet -79.672157 7.81 63014 158.697 2.03E-02 -1.73E-01 1.81E-01 -2.07E-01 3.25E-01
151 singlet -79.671662 7.83 63122 158.424 6.92E-03 -4.89E-02 8.64E-02 1.61E-01 1.90E-01
152 singlet -79.670977 7.84 63273 158.047 1.17E-02 3.94E-02 -9.91E-02 -2.23E-01 2.47E-01
153 singlet -79.670768 7.85 63319 157.933 2.51E-02 1.97E-01 -3.83E-02 -3.00E-01 3.61E-01
154 singlet -79.670450 7.86 63389 157.759 1.75E-02 -1.34E-01 -2.68E-01 -2.94E-02 3.01E-01
155 singlet -79.669830 7.88 63525 157.421 8.13E-03 1.12E-01 -1.41E-01 9.70E-02 2.05E-01
156 singlet -79.669532 7.88 63590 157.259 2.49E-02 -2.01E-01 7.79E-02 2.87E-01 3.59E-01
157 singlet -79.669305 7.89 63640 157.136 8.16E-03 -2.97E-02 6.13E-02 1.93E-01 2.05E-01
158 singlet -79.669055 7.90 63695 157.000 3.59E-02 -1.86E-01 3.31E-02 -3.87E-01 4.31E-01
159 singlet -79.668888 7.90 63731 156.910 1.30E-02 6.21E-02 2.46E-01 5.22E-02 2.59E-01
160 singlet -79.668503 7.91 63816 156.702 1.93E-02 1.12E-01 2.05E-01 2.11E-01 3.15E-01
161 singlet -79.667822 7.93 63965 156.336 3.97E-02 -3.38E-01 -4.01E-02 -2.97E-01 4.52E-01
162 singlet -79.667655 7.94 64002 156.247 6.97E-03 1.04E-01 -1.52E-01 -4.00E-02 1.89E-01
163 singlet -79.667019 7.95 64141 155.907 7.99E-02 1.04E-01 -4.61E-01 -4.31E-01 6.40E-01
164 singlet -79.666170 7.98 64328 155.455 3.68E-02 3.82E-01 -1.71E-01 1.13E-01 4.34E-01
165 singlet -79.666005 7.98 64364 155.368 1.14E-01 3.32E-01 -5.94E-01 -3.48E-01 7.65E-01
166 singlet -79.665463 7.99 64483 155.081 1.58E-02 -1.59E-01 2.10E-01 1.06E-01 2.84E-01
167 singlet -79.665383 8.00 64501 155.039 1.95E-02 -2.98E-01 9.44E-02 3.97E-02 3.15E-01
168 singlet -79.665279 8.00 64523 154.984 3.81E-02 -1.16E-02 -4.40E-01 2.04E-02 4.40E-01
169 singlet -79.664461 8.02 64703 154.554 1.56E-03 5.38E-03 -9.31E-03 -8.87E-02 8.93E-02
170 singlet -79.663920 8.04 64822 154.271 2.82E-02 6.72E-02 3.67E-01 6.36E-02 3.78E-01
171 singlet -79.663642 8.04 64883 154.126 2.18E-04 -2.08E-02 -2.26E-02 1.27E-02 3.33E-02
172 singlet -79.663583 8.05 64896 154.095 5.51E-03 -7.14E-02 -1.36E-01 -6.49E-02 1.67E-01
173 singlet -79.663390 8.05 64938 153.995 1.30E-02 -1.94E-01 -4.52E-02 -1.62E-01 2.57E-01
174 singlet -79.663059 8.06 65011 153.823 1.82E-02 -2.44E-01 1.47E-01 1.04E-01 3.04E-01
175 singlet -79.663019 8.06 65019 153.802 6.90E-03 6.89E-02 -1.27E-01 1.18E-01 1.87E-01
176 singlet -79.662608 8.07 65110 153.589 1.61E-02 2.23E-01 -1.74E-01 3.65E-02 2.85E-01
177 singlet -79.662431 8.08 65148 153.497 9.90E-02 6.11E-01 -1.94E-01 -2.97E-01 7.07E-01
178 singlet -79.662093 8.09 65223 153.322 8.38E-03 -1.04E-01 4.53E-02 -1.71E-01 2.05E-01
179 singlet -79.661942 8.09 65256 153.245 3.62E-03 3.12E-02 1.04E-02 1.31E-01 1.35E-01
180 singlet -79.661872 8.09 65271 153.209 1.44E-02 5.31E-02 -1.84E-01 -1.89E-01 2.70E-01
181 singlet -79.661683 8.10 65313 153.112 5.86E-03 2.35E-03 1.71E-01 5.06E-03 1.71E-01
182 singlet -79.661579 8.10 65335 153.058 5.28E-03 -3.86E-02 -7.69E-02 -1.38E-01 1.63E-01
183 singlet -79.661465 8.10 65360 152.999 6.08E-03 -1.54E-01 -3.87E-02 -7.32E-02 1.75E-01
184 singlet -79.661338 8.11 65388 152.934 2.71E-03 1.05E-01 1.39E-02 4.78E-02 1.16E-01
185 singlet -79.660653 8.13 65539 152.583 1.79E-02 -8.89E-02 2.86E-01 -1.78E-02 3.00E-01
186 singlet -79.660475 8.13 65578 152.492 1.66E-02 -1.97E-01 -1.67E-01 1.29E-01 2.89E-01
187 singlet -79.660079 8.14 65665 152.291 1.50E-02 -3.08E-02 -1.90E-01 -1.95E-01 2.74E-01
188 singlet -79.659723 8.15 65743 152.109 5.09E-02 6.98E-03 -4.55E-01 -2.19E-01 5.05E-01
189 singlet -79.659342 8.16 65827 151.916 2.69E-02 2.51E-01 -2.67E-01 6.70E-03 3.67E-01
190 singlet -79.658562 8.18 65998 151.522 1.03E-02 -1.78E-01 3.55E-02 -1.35E-01 2.26E-01
191 singlet -79.658335 8.19 66047 151.408 3.13E-03 -2.56E-02 8.79E-02 8.51E-02 1.25E-01
192 singlet -79.658150 8.19 66088 151.315 8.66E-03 5.77E-02 1.99E-01 1.16E-03 2.07E-01
193 singlet -79.658031 8.20 66114 151.255 1.59E-03 7.91E-02 -3.35E-02 -2.30E-02 8.89E-02
194 singlet -79.657902 8.20 66142 151.190 1.90E-02 1.67E-01 2.20E-01 -1.34E-01 3.07E-01
195 singlet -79.657378 8.21 66258 150.928 1.24E-03 1.62E-02 7.67E-02 6.13E-03 7.86E-02
196 singlet -79.656940 8.23 66354 150.709 1.04E-01 2.83E-01 -4.70E-01 -4.67E-01 7.21E-01
197 singlet -79.656627 8.24 66422 150.554 8.05E-03 1.51E-01 -1.30E-01 3.40E-03 1.99E-01
198 singlet -79.656467 8.24 66457 150.474 2.62E-03 9.98E-02 3.25E-02 4.46E-02 1.14E-01
199 singlet -79.655465 8.27 66677 149.978 5.85E-03 9.38E-02 -1.33E-01 -4.67E-02 1.70E-01
200 singlet -79.655264 8.27 66722 149.878 1.14E-02 1.88E-01 1.83E-02 -1.43E-01 2.37E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.70Osc. strength : 5.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1806 98a -2.3256 37.18
94a -7.1806 99a -2.0162 6.22
94a -7.1806 100a -1.6578 16.65
94a -7.1806 101a -1.5841 6.32
95a -7.1619 98a -2.3256 1.92
95a -7.1619 99a -2.0162 2.22
95a -7.1619 100a -1.6578 1.56
95a -7.1619 101a -1.5841 3.21
96a -7.1427 98a -2.3256 16.48
96a -7.1427 100a -1.6578 2.99

2 singlet∆E (eV): 3.71Osc. strength : 7.19E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1806 98a -2.3256 5.66
94a -7.1806 100a -1.6578 1.9
95a -7.1619 98a -2.3256 22.86
95a -7.1619 99a -2.0162 2.74
95a -7.1619 100a -1.6578 1.95
95a -7.1619 101a -1.5841 7.03
96a -7.1427 98a -2.3256 26.75
96a -7.1427 99a -2.0162 9.46
96a -7.1427 101a -1.5841 19.3

3 singlet∆E (eV): 3.89Osc. strength : 7.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 98a -2.3256 1.64
94a -7.1806 98a -2.3256 5.78
95a -7.1619 98a -2.3256 2.63
97a -6.9893 98a -2.3256 85.23
97a -6.9893 100a -1.6578 1

4 singlet∆E (eV): 4.05Osc. strength : 2.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 99a -2.0162 4.06
94a -7.1806 98a -2.3256 12.08
95a -7.1619 98a -2.3256 46.89
95a -7.1619 99a -2.0162 1.14
95a -7.1619 100a -1.6578 1.78
96a -7.1427 98a -2.3256 22.39
96a -7.1427 100a -1.6578 1.11
97a -6.9893 98a -2.3256 5.01

5 singlet∆E (eV): 4.13Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 98a -2.3256 8.16
93a -7.3719 100a -1.6578 1.1
94a -7.1806 98a -2.3256 1.31
94a -7.1806 100a -1.6578 3.28
97a -6.9893 99a -2.0162 81.06
97a -6.9893 101a -1.5841 1.25

6 singlet∆E (eV): 4.20Osc. strength : 5.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 98a -2.3256 4.81
94a -7.1806 98a -2.3256 14.04
94a -7.1806 99a -2.0162 10.24
94a -7.1806 100a -1.6578 36.16
94a -7.1806 101a -1.5841 4.42
95a -7.1619 99a -2.0162 5.84
95a -7.1619 100a -1.6578 6.47
96a -7.1427 99a -2.0162 5.35
96a -7.1427 100a -1.6578 4.41
96a -7.1427 101a -1.5841 1.12

7 singlet∆E (eV): 4.22Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 98a -2.3256 4.1
94a -7.1806 99a -2.0162 3
95a -7.1619 98a -2.3256 2.57
95a -7.1619 100a -1.6578 3.9
95a -7.1619 101a -1.5841 11.75
96a -7.1427 98a -2.3256 7.77
96a -7.1427 99a -2.0162 25.25
96a -7.1427 100a -1.6578 9.05
96a -7.1427 101a -1.5841 28.38

8 singlet∆E (eV): 4.24Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 98a -2.3256 27.52
93a -7.3719 99a -2.0162 1.3
93a -7.3719 100a -1.6578 1.49
94a -7.1806 98a -2.3256 1.2
94a -7.1806 99a -2.0162 10.06
94a -7.1806 100a -1.6578 3.6
95a -7.1619 98a -2.3256 3.16
95a -7.1619 99a -2.0162 30.14
95a -7.1619 101a -1.5841 3.79
96a -7.1427 99a -2.0162 1.99

9 singlet∆E (eV): 4.41Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 98a -2.3256 3.73
93a -7.3719 98a -2.3256 43.77
94a -7.1806 99a -2.0162 7.15
95a -7.1619 98a -2.3256 1.16
95a -7.1619 99a -2.0162 22.24
96a -7.1427 99a -2.0162 12.42
97a -6.9893 99a -2.0162 6.24

10 singlet∆E (eV): 4.51Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 99a -2.0162 1.74
95a -7.1619 98a -2.3256 9.2
95a -7.1619 99a -2.0162 22.99
95a -7.1619 101a -1.5841 1.42
96a -7.1427 98a -2.3256 21.18
96a -7.1427 99a -2.0162 37.65
96a -7.1427 101a -1.5841 3.26

11 singlet∆E (eV): 4.52Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 99a -2.0162 69.92
93a -7.3719 101a -1.5841 1.26
94a -7.1806 98a -2.3256 2.45
94a -7.1806 99a -2.0162 4.82
95a -7.1619 98a -2.3256 3.31
95a -7.1619 100a -1.6578 1.01
96a -7.1427 99a -2.0162 1.03
96a -7.1427 100a -1.6578 1.02
97a -6.9893 98a -2.3256 2.93
97a -6.9893 100a -1.6578 6.56

12 singlet∆E (eV): 4.56Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 98a -2.3256 2.83
93a -7.3719 99a -2.0162 3.67
94a -7.1806 98a -2.3256 16.53
94a -7.1806 99a -2.0162 53.51
94a -7.1806 100a -1.6578 2.5
95a -7.1619 98a -2.3256 2.33
95a -7.1619 99a -2.0162 8.57
96a -7.1427 98a -2.3256 2.2
96a -7.1427 99a -2.0162 4.44
97a -6.9893 100a -1.6578 1.59

13 singlet∆E (eV): 4.59Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 98a -2.3256 89.95
92a -7.6975 99a -2.0162 1.26
93a -7.3719 98a -2.3256 1.07
93a -7.3719 99a -2.0162 1.33
94a -7.1806 99a -2.0162 3.07

14 singlet∆E (eV): 4.67Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 99a -2.0162 6.41
93a -7.3719 100a -1.6578 1.34
94a -7.1806 100a -1.6578 5.65
95a -7.1619 100a -1.6578 2.55
97a -6.9893 100a -1.6578 80.66

15 singlet∆E (eV): 4.77Osc. strength : 3.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 99a -2.0162 1.54
93a -7.3719 99a -2.0162 3.48
94a -7.1806 100a -1.6578 2.17
94a -7.1806 101a -1.5841 2.36
95a -7.1619 100a -1.6578 3.25
95a -7.1619 101a -1.5841 3.53
96a -7.1427 100a -1.6578 2.21
96a -7.1427 101a -1.5841 1.12
97a -6.9893 101a -1.5841 75.75

16 singlet∆E (eV): 4.85Osc. strength : 2.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 99a -2.0162 28.7
93a -7.3719 99a -2.0162 1.66
93a -7.3719 101a -1.5841 1.39
94a -7.1806 100a -1.6578 6.59
94a -7.1806 101a -1.5841 1.15
95a -7.1619 100a -1.6578 25.75
95a -7.1619 101a -1.5841 5.17
96a -7.1427 100a -1.6578 13.81
96a -7.1427 101a -1.5841 1.56
97a -6.9893 100a -1.6578 2.34

17 singlet∆E (eV): 4.90Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 98a -2.3256 1.08
92a -7.6975 99a -2.0162 67.29
93a -7.3719 99a -2.0162 2.4
94a -7.1806 100a -1.6578 3.36
95a -7.1619 100a -1.6578 12.29
95a -7.1619 101a -1.5841 1.76
96a -7.1427 100a -1.6578 7.08
97a -6.9893 100a -1.6578 1.36

18 singlet∆E (eV): 5.03Osc. strength : 8.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 100a -1.6578 10.68
94a -7.1806 101a -1.5841 10.52
95a -7.1619 101a -1.5841 34.82
96a -7.1427 100a -1.6578 5.92
96a -7.1427 101a -1.5841 25.72
97a -6.9893 101a -1.5841 7.97

19 singlet∆E (eV): 5.04Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1619 100a -1.6578 32.5
95a -7.1619 101a -1.5841 14.46
96a -7.1427 100a -1.6578 45.2
96a -7.1427 101a -1.5841 5.69

20 singlet∆E (eV): 5.11Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 100a -1.6578 8.9
94a -7.1806 100a -1.6578 14.54
94a -7.1806 101a -1.5841 56.08
95a -7.1619 101a -1.5841 8.94
96a -7.1427 101a -1.5841 7.21

21 singlet∆E (eV): 5.13Osc. strength : 2.90E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 98a -2.3256 2.77
93a -7.3719 100a -1.6578 67.14
93a -7.3719 101a -1.5841 1.8
94a -7.1806 101a -1.5841 15.2
96a -7.1427 100a -1.6578 1.02
97a -6.9893 101a -1.5841 1.06

22 singlet∆E (eV): 5.19Osc. strength : 2.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5897 98a -2.3256 2.86
93a -7.3719 99a -2.0162 1.08
93a -7.3719 101a -1.5841 85.73
95a -7.1619 100a -1.6578 1.36

23 singlet∆E (eV): 5.37Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 100a -1.6578 93.91
92a -7.6975 101a -1.5841 1.19

24 singlet∆E (eV): 5.45Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 100a -1.6578 1.5
92a -7.6975 101a -1.5841 29.47
93a -7.3719 102a -0.9126 1.25
95a -7.1619 102a -0.9126 3.54
96a -7.1427 102a -0.9126 2.14
97a -6.9893 102a -0.9126 57.12

25 singlet∆E (eV): 5.47Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5897 98a -2.3256 1.86
92a -7.6975 101a -1.5841 65.44
95a -7.1619 102a -0.9126 3.38
96a -7.1427 102a -0.9126 1.73
97a -6.9893 102a -0.9126 23.32

26 singlet∆E (eV): 5.48Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 99a -2.0162 1.05
89a -9.3189 98a -2.3256 2.21
89a -9.3189 99a -2.0162 2.32
90a -8.7611 98a -2.3256 1.12
90a -8.7611 99a -2.0162 1.18
91a -8.5897 98a -2.3256 79.12
92a -7.6975 101a -1.5841 1.74
93a -7.3719 101a -1.5841 3.2

27 singlet∆E (eV): 5.56Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 99a -2.0162 2.71
89a -9.3189 98a -2.3256 28.62
89a -9.3189 99a -2.0162 29.82
89a -9.3189 100a -1.6578 5.13
89a -9.3189 101a -1.5841 6.79
90a -8.7611 98a -2.3256 14.9
91a -8.5897 98a -2.3256 2.98
91a -8.5897 99a -2.0162 2.75

28 singlet∆E (eV): 5.59Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 98a -2.3256 4.16
88a -9.4187 100a -1.6578 1.11
89a -9.3189 98a -2.3256 3.47
89a -9.3189 99a -2.0162 7.62
89a -9.3189 101a -1.5841 1.3
90a -8.7611 98a -2.3256 57.14
91a -8.5897 98a -2.3256 2.73
94a -7.1806 102a -0.9126 2.44
95a -7.1619 102a -0.9126 7.64
96a -7.1427 102a -0.9126 4.99

29 singlet∆E (eV): 5.62Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 98a -2.3256 38.55
88a -9.4187 99a -2.0162 27.39
88a -9.4187 100a -1.6578 13.16
89a -9.3189 98a -2.3256 5.95
89a -9.3189 99a -2.0162 3.13
89a -9.3189 100a -1.6578 1.51
90a -8.7611 98a -2.3256 3.72
92a -7.6975 100a -1.6578 1.01

30 singlet∆E (eV): 5.67Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 98a -2.3256 12.23
91a -8.5897 99a -2.0162 5.5
92a -7.6975 102a -0.9126 4.05
93a -7.3719 102a -0.9126 7.06
94a -7.1806 102a -0.9126 8.79
95a -7.1619 102a -0.9126 23.74
96a -7.1427 102a -0.9126 26.89
97a -6.9893 102a -0.9126 4.55

31 singlet∆E (eV): 5.72Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1806 102a -0.9126 1.96
95a -7.1619 102a -0.9126 35.96
96a -7.1427 102a -0.9126 59.59

32 singlet∆E (eV): 5.76Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 102a -0.9126 1.38
94a -7.1806 102a -0.9126 76.61
95a -7.1619 102a -0.9126 16.78
96a -7.1427 102a -0.9126 1.9

33 singlet∆E (eV): 5.81Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 98a -2.3256 1.86
90a -8.7611 100a -1.6578 1.54
91a -8.5897 99a -2.0162 76.51
91a -8.5897 101a -1.5841 1.67
93a -7.3719 102a -0.9126 8.45
95a -7.1619 102a -0.9126 1.16

34 singlet∆E (eV): 5.82Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 104a -0.0611 2.03
97a -6.9893 103a -0.3631 82.82
97a -6.9893 104a -0.0611 4.42

35 singlet∆E (eV): 5.89Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5897 99a -2.0162 4.33
92a -7.6975 102a -0.9126 13.3
93a -7.3719 102a -0.9126 67.36
94a -7.1806 102a -0.9126 1.49
97a -6.9893 102a -0.9126 1.34

36 singlet∆E (eV): 5.91Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 102a -0.9126 58.65
93a -7.3719 102a -0.9126 7.67
94a -7.1806 102a -0.9126 4.73
95a -7.1619 102a -0.9126 3.67
95a -7.1619 103a -0.3631 1.04
95a -7.1619 117a 1.1543 1.1
97a -6.9893 102a -0.9126 3.88
97a -6.9893 117a 1.1543 3.51

37 singlet∆E (eV): 5.92Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 99a -2.0162 76.66
90a -8.7611 100a -1.6578 2.34
90a -8.7611 101a -1.5841 2.74
91a -8.5897 100a -1.6578 9.15
91a -8.5897 101a -1.5841 1.68

38 singlet∆E (eV): 5.94Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1619 103a -0.3631 7.45
95a -7.1619 104a -0.0611 10.82
95a -7.1619 105a 0.1047 2.59
96a -7.1427 103a -0.3631 46.32
96a -7.1427 104a -0.0611 16.68
96a -7.1427 105a 0.1047 4.41
96a -7.1427 106a 0.1757 2.68
96a -7.1427 107a 0.3607 1.23

39 singlet∆E (eV): 5.95Osc. strength : 8.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 102a -0.9126 1.02
94a -7.1806 102a -0.9126 1
94a -7.1806 103a -0.3631 38.33
94a -7.1806 104a -0.0611 14.29
94a -7.1806 105a 0.1047 1.29
94a -7.1806 106a 0.1757 9.7
95a -7.1619 103a -0.3631 14.89
95a -7.1619 106a 0.1757 1.93
96a -7.1427 103a -0.3631 3.33
96a -7.1427 104a -0.0611 4

40 singlet∆E (eV): 5.96Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 104a -0.0611 4.59
93a -7.3719 106a 0.1757 1.54
94a -7.1806 103a -0.3631 20.41
94a -7.1806 104a -0.0611 2.62
95a -7.1619 103a -0.3631 42.74
96a -7.1427 103a -0.3631 10.49
96a -7.1427 104a -0.0611 2.13
97a -6.9893 104a -0.0611 1.65
97a -6.9893 106a 0.1757 4.7
97a -6.9893 107a 0.3607 1.23

41 singlet∆E (eV): 6.05Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 103a -0.3631 37.88
93a -7.3719 104a -0.0611 1.52
95a -7.1619 104a -0.0611 8.96
95a -7.1619 106a 0.1757 1.67
96a -7.1427 104a -0.0611 4.47
97a -6.9893 104a -0.0611 23.62
97a -6.9893 105a 0.1047 4.27
97a -6.9893 106a 0.1757 4.44
97a -6.9893 107a 0.3607 2.94

42 singlet∆E (eV): 6.07Osc. strength : 8.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.3189 98a -2.3256 1.03
92a -7.6975 102a -0.9126 1.65
93a -7.3719 105a 0.1047 3.51
93a -7.3719 107a 0.3607 2.35
94a -7.1806 105a 0.1047 3.39
94a -7.1806 107a 0.3607 2.04
95a -7.1619 105a 0.1047 6.4
95a -7.1619 107a 0.3607 3.88
96a -7.1427 105a 0.1047 2.65
96a -7.1427 107a 0.3607 1.55

43 singlet∆E (eV): 6.11Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 98a -2.3256 5.43
88a -9.4187 99a -2.0162 2.18
88a -9.4187 101a -1.5841 1.05
89a -9.3189 98a -2.3256 48.66
89a -9.3189 99a -2.0162 18.48
89a -9.3189 100a -1.6578 2.78
89a -9.3189 101a -1.5841 11.88
90a -8.7611 101a -1.5841 1.21
91a -8.5897 100a -1.6578 1.04
91a -8.5897 101a -1.5841 2.01

44 singlet∆E (eV): 6.18Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 98a -2.3256 35.11
88a -9.4187 99a -2.0162 20.05
88a -9.4187 100a -1.6578 11.74
88a -9.4187 101a -1.5841 2.77
89a -9.3189 98a -2.3256 2.51
89a -9.3189 99a -2.0162 1.77
89a -9.3189 100a -1.6578 2.15
90a -8.7611 100a -1.6578 5.8
91a -8.5897 100a -1.6578 8.76
91a -8.5897 101a -1.5841 5.06

45 singlet∆E (eV): 6.28Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 98a -2.3256 7.85
88a -9.4187 99a -2.0162 3.08
88a -9.4187 100a -1.6578 1.91
90a -8.7611 99a -2.0162 1.46
90a -8.7611 101a -1.5841 1.84
91a -8.5897 100a -1.6578 48.93
91a -8.5897 101a -1.5841 27.01

46 singlet∆E (eV): 6.30Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.3189 98a -2.3256 1.22
90a -8.7611 99a -2.0162 1.56
90a -8.7611 100a -1.6578 4.04
91a -8.5897 100a -1.6578 11.98
91a -8.5897 101a -1.5841 22.86
93a -7.3719 103a -0.3631 5.39
94a -7.1806 104a -0.0611 2
95a -7.1619 104a -0.0611 3.43
97a -6.9893 103a -0.3631 3.3
97a -6.9893 104a -0.0611 26.49

47 singlet∆E (eV): 6.32Osc. strength : 4.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.3189 98a -2.3256 1.07
90a -8.7611 99a -2.0162 1.29
90a -8.7611 100a -1.6578 5.44
90a -8.7611 101a -1.5841 1.91
91a -8.5897 100a -1.6578 10.69
91a -8.5897 101a -1.5841 22.49
93a -7.3719 103a -0.3631 4.41
94a -7.1806 104a -0.0611 1.48
95a -7.1619 104a -0.0611 2.63
95a -7.1619 106a 0.1757 1.34

48 singlet∆E (eV): 6.41Osc. strength : 6.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 98a -2.3256 2.87
89a -9.3189 99a -2.0162 6.51
89a -9.3189 100a -1.6578 1.42
89a -9.3189 101a -1.5841 4.16
90a -8.7611 99a -2.0162 1.78
90a -8.7611 100a -1.6578 54.4
90a -8.7611 101a -1.5841 6.84
91a -8.5897 101a -1.5841 7.64
94a -7.1806 103a -0.3631 1.63
96a -7.1427 103a -0.3631 2.05

49 singlet∆E (eV): 6.42Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 100a -1.6578 1.25
93a -7.3719 104a -0.0611 8.76
93a -7.3719 105a 0.1047 1
93a -7.3719 106a 0.1757 1.14
94a -7.1806 103a -0.3631 6.25
94a -7.1806 106a 0.1757 1.62
95a -7.1619 103a -0.3631 2.82
95a -7.1619 104a -0.0611 1.72
95a -7.1619 105a 0.1047 1.75
95a -7.1619 106a 0.1757 3.8

50 singlet∆E (eV): 6.43Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 100a -1.6578 3.52
90a -8.7611 101a -1.5841 1.48
95a -7.1619 103a -0.3631 21.11
95a -7.1619 104a -0.0611 5.35
95a -7.1619 106a 0.1757 4.11
95a -7.1619 107a 0.3607 1.36
96a -7.1427 103a -0.3631 17.67
96a -7.1427 104a -0.0611 26.42
96a -7.1427 105a 0.1047 2
96a -7.1427 106a 0.1757 1.36

51 singlet∆E (eV): 6.45Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 103a -0.3631 30.98
92a -7.6975 106a 0.1757 3.26
92a -7.6975 107a 0.3607 5.74
92a -7.6975 110a 0.6921 1.03
93a -7.3719 103a -0.3631 19.26
93a -7.3719 106a 0.1757 2.19
94a -7.1806 103a -0.3631 3.18
94a -7.1806 104a -0.0611 5.56
94a -7.1806 106a 0.1757 4.08
95a -7.1619 104a -0.0611 5.56

52 singlet∆E (eV): 6.46Osc. strength : 6.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 99a -2.0162 1.54
88a -9.4187 100a -1.6578 3.21
89a -9.3189 98a -2.3256 1.36
89a -9.3189 99a -2.0162 15.5
89a -9.3189 100a -1.6578 4.94
89a -9.3189 101a -1.5841 21.5
90a -8.7611 99a -2.0162 1.13
90a -8.7611 100a -1.6578 2.45
90a -8.7611 101a -1.5841 13.1
91a -8.5897 101a -1.5841 1.11

53 singlet∆E (eV): 6.49Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 100a -1.6578 2.45
89a -9.3189 99a -2.0162 7.61
89a -9.3189 100a -1.6578 2.95
89a -9.3189 101a -1.5841 15.49
90a -8.7611 100a -1.6578 8.47
90a -8.7611 101a -1.5841 4.82
92a -7.6975 103a -0.3631 1.61
94a -7.1806 103a -0.3631 13
94a -7.1806 104a -0.0611 9.06
94a -7.1806 105a 0.1047 1.83

54 singlet∆E (eV): 6.50Osc. strength : 2.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4834 98a -2.3256 1.32
88a -9.4187 99a -2.0162 3.63
88a -9.4187 100a -1.6578 5.22
89a -9.3189 99a -2.0162 2.15
89a -9.3189 101a -1.5841 5.3
90a -8.7611 99a -2.0162 2.64
90a -8.7611 101a -1.5841 47.51
93a -7.3719 103a -0.3631 2.54
94a -7.1806 103a -0.3631 3.56
94a -7.1806 104a -0.0611 3.32

55 singlet∆E (eV): 6.51Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 99a -2.0162 6.06
88a -9.4187 100a -1.6578 6.77
88a -9.4187 101a -1.5841 1.18
89a -9.3189 100a -1.6578 2.09
92a -7.6975 103a -0.3631 1.4
92a -7.6975 105a 0.1047 1.28
93a -7.3719 104a -0.0611 2.57
93a -7.3719 108a 0.4762 2.24
94a -7.1806 103a -0.3631 2.69
94a -7.1806 104a -0.0611 9.2

56 singlet∆E (eV): 6.52Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 99a -2.0162 23.94
88a -9.4187 100a -1.6578 27.47
88a -9.4187 101a -1.5841 4.14
89a -9.3189 100a -1.6578 6.76
90a -8.7611 101a -1.5841 1.34
92a -7.6975 103a -0.3631 2.78
92a -7.6975 107a 0.3607 2.01
93a -7.3719 103a -0.3631 2.23
93a -7.3719 104a -0.0611 2.69
94a -7.1806 104a -0.0611 1.17

57 singlet∆E (eV): 6.53Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 99a -2.0162 4.11
88a -9.4187 100a -1.6578 4.33
88a -9.4187 101a -1.5841 1.09
89a -9.3189 100a -1.6578 1.89
90a -8.7611 101a -1.5841 6.2
92a -7.6975 103a -0.3631 6.45
92a -7.6975 105a 0.1047 9.9
92a -7.6975 107a 0.3607 16.55
92a -7.6975 110a 0.6921 3.46
93a -7.3719 103a -0.3631 11.74

58 singlet∆E (eV): 6.53Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 105a 0.1047 6.8
92a -7.6975 107a 0.3607 5.48
92a -7.6975 110a 0.6921 1.03
93a -7.3719 103a -0.3631 2.35
93a -7.3719 104a -0.0611 6.79
93a -7.3719 105a 0.1047 2
94a -7.1806 104a -0.0611 1.14
94a -7.1806 106a 0.1757 2.75
95a -7.1619 105a 0.1047 1.62
95a -7.1619 106a 0.1757 10.48

59 singlet∆E (eV): 6.56Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 103a -0.3631 32.62
92a -7.6975 104a -0.0611 3.02
92a -7.6975 105a 0.1047 20.88
92a -7.6975 106a 0.1757 2.86
92a -7.6975 107a 0.3607 6.05
92a -7.6975 110a 0.6921 2
93a -7.3719 103a -0.3631 5.42
93a -7.3719 105a 0.1047 4.96
94a -7.1806 106a 0.1757 1.05
95a -7.1619 106a 0.1757 2.32

60 singlet∆E (eV): 6.62Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 104a -0.0611 2.43
95a -7.1619 104a -0.0611 1.23
95a -7.1619 106a 0.1757 1.15
95a -7.1619 108a 0.4762 7.1
95a -7.1619 112a 0.8033 4.05
96a -7.1427 104a -0.0611 6.73
96a -7.1427 105a 0.1047 38.15
96a -7.1427 107a 0.3607 5.52
96a -7.1427 108a 0.4762 5.82
96a -7.1427 112a 0.8033 7.5

61 singlet∆E (eV): 6.63Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 104a -0.0611 3.25
93a -7.3719 106a 0.1757 2.97
94a -7.1806 105a 0.1047 2.48
94a -7.1806 106a 0.1757 1.06
95a -7.1619 104a -0.0611 3.46
95a -7.1619 105a 0.1047 34.21
95a -7.1619 106a 0.1757 1.91
95a -7.1619 107a 0.3607 8.21
95a -7.1619 112a 0.8033 1.49
96a -7.1427 108a 0.4762 7.08

62 singlet∆E (eV): 6.64Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1806 104a -0.0611 25.28
94a -7.1806 105a 0.1047 13.06
94a -7.1806 106a 0.1757 19.63
94a -7.1806 107a 0.3607 5.05
94a -7.1806 108a 0.4762 5.7
94a -7.1806 109a 0.6573 2.48
94a -7.1806 110a 0.6921 1.98
94a -7.1806 111a 0.6988 2.06
94a -7.1806 113a 0.8294 3.89
95a -7.1619 104a -0.0611 1.93

63 singlet∆E (eV): 6.66Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 105a 0.1047 1.17
93a -7.3719 104a -0.0611 21.9
93a -7.3719 105a 0.1047 6.54
93a -7.3719 106a 0.1757 4.22
93a -7.3719 112a 0.8033 1.26
94a -7.1806 105a 0.1047 3.21
95a -7.1619 104a -0.0611 2.16
95a -7.1619 105a 0.1047 2.14
95a -7.1619 106a 0.1757 4.32
95a -7.1619 107a 0.3607 1.05

64 singlet∆E (eV): 6.71Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1806 104a -0.0611 5.33
94a -7.1806 105a 0.1047 2.12
94a -7.1806 106a 0.1757 4.91
94a -7.1806 108a 0.4762 1.23
94a -7.1806 109a 0.6573 4
94a -7.1806 111a 0.6988 17.08
94a -7.1806 113a 0.8294 38.65
95a -7.1619 111a 0.6988 2.44
95a -7.1619 113a 0.8294 4.71
96a -7.1427 111a 0.6988 1.64

65 singlet∆E (eV): 6.72Osc. strength : 7.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1619 104a -0.0611 2.18
95a -7.1619 105a 0.1047 5.07
95a -7.1619 106a 0.1757 1.33
95a -7.1619 109a 0.6573 1
95a -7.1619 111a 0.6988 1.08
95a -7.1619 112a 0.8033 20.63
96a -7.1427 104a -0.0611 3
96a -7.1427 105a 0.1047 7.9
96a -7.1427 106a 0.1757 1.71
96a -7.1427 109a 0.6573 2.39

66 singlet∆E (eV): 6.73Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 104a -0.0611 7.37
93a -7.3719 105a 0.1047 2.12
93a -7.3719 112a 0.8033 2.25
94a -7.1806 104a -0.0611 3.6
94a -7.1806 105a 0.1047 1.31
94a -7.1806 106a 0.1757 7.86
94a -7.1806 110a 0.6921 1.16
95a -7.1619 105a 0.1047 4.31
95a -7.1619 106a 0.1757 3.9
95a -7.1619 110a 0.6921 1.09

67 singlet∆E (eV): 6.76Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 104a -0.0611 17.73
93a -7.3719 106a 0.1757 5.82
93a -7.3719 107a 0.3607 5.09
93a -7.3719 110a 0.6921 1
93a -7.3719 112a 0.8033 2.35
95a -7.1619 105a 0.1047 2.34
95a -7.1619 107a 0.3607 3.05
95a -7.1619 110a 0.6921 1.92
96a -7.1427 105a 0.1047 1.1
96a -7.1427 106a 0.1757 2.68

68 singlet∆E (eV): 6.78Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 105a 0.1047 1.24
93a -7.3719 106a 0.1757 2.82
93a -7.3719 107a 0.3607 1.48
93a -7.3719 108a 0.4762 1.04
93a -7.3719 110a 0.6921 1.42
93a -7.3719 111a 0.6988 2.76
93a -7.3719 112a 0.8033 3.5
93a -7.3719 113a 0.8294 5.15
94a -7.1806 108a 0.4762 3.16
94a -7.1806 110a 0.6921 1.2

69 singlet∆E (eV): 6.79Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 112a 0.8033 1.17
95a -7.1619 104a -0.0611 4.11
95a -7.1619 105a 0.1047 2.77
95a -7.1619 106a 0.1757 19.99
95a -7.1619 107a 0.3607 2.67
95a -7.1619 109a 0.6573 1.33
95a -7.1619 110a 0.6921 1.31
96a -7.1427 104a -0.0611 4.65
96a -7.1427 105a 0.1047 4.27
96a -7.1427 106a 0.1757 32.45

70 singlet∆E (eV): 6.80Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 104a -0.0611 1.1
94a -7.1806 104a -0.0611 1.97
94a -7.1806 105a 0.1047 40.23
94a -7.1806 106a 0.1757 16.75
94a -7.1806 107a 0.3607 2.46
94a -7.1806 108a 0.4762 3.08
94a -7.1806 109a 0.6573 5.27
94a -7.1806 110a 0.6921 1.78
94a -7.1806 113a 0.8294 1.35
94a -7.1806 114a 0.9246 1.03

71 singlet∆E (eV): 6.81Osc. strength : 8.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 105a 0.1047 1.45
93a -7.3719 106a 0.1757 4.27
93a -7.3719 107a 0.3607 4.16
93a -7.3719 108a 0.4762 3.48
93a -7.3719 112a 0.8033 6.28
94a -7.1806 107a 0.3607 1.36
95a -7.1619 105a 0.1047 3.74
95a -7.1619 107a 0.3607 4.6
95a -7.1619 108a 0.4762 4.15
95a -7.1619 109a 0.6573 1.22

72 singlet∆E (eV): 6.85Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 105a 0.1047 28.43
93a -7.3719 106a 0.1757 1.63
93a -7.3719 108a 0.4762 1.36
93a -7.3719 109a 0.6573 2.67
93a -7.3719 112a 0.8033 4.69
93a -7.3719 113a 0.8294 2.28
94a -7.1806 113a 0.8294 1.28
95a -7.1619 105a 0.1047 1.28
95a -7.1619 106a 0.1757 4.84
95a -7.1619 108a 0.4762 2.86

73 singlet∆E (eV): 6.89Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 98a -2.3256 1.55
91a -8.5897 102a -0.9126 6.04
93a -7.3719 106a 0.1757 24.28
93a -7.3719 108a 0.4762 1.21
93a -7.3719 113a 0.8294 1.23
94a -7.1806 107a 0.3607 2.97
95a -7.1619 105a 0.1047 2.87
95a -7.1619 107a 0.3607 1.98
95a -7.1619 109a 0.6573 1.76
95a -7.1619 111a 0.6988 2.09

74 singlet∆E (eV): 6.91Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 98a -2.3256 13.16
91a -8.5897 102a -0.9126 77.77
96a -7.1427 107a 0.3607 2.03

75 singlet∆E (eV): 6.91Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 98a -2.3256 75.57
87a -10.0488 99a -2.0162 2.28
91a -8.5897 102a -0.9126 8.9
96a -7.1427 107a 0.3607 4.59

76 singlet∆E (eV): 6.92Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 98a -2.3256 2.79
91a -8.5897 102a -0.9126 3.9
93a -7.3719 106a 0.1757 6.84
95a -7.1619 105a 0.1047 2.7
95a -7.1619 106a 0.1757 6.34
95a -7.1619 107a 0.3607 24.02
95a -7.1619 108a 0.4762 2.29
95a -7.1619 114a 0.9246 1.03
96a -7.1427 105a 0.1047 6.31
96a -7.1427 106a 0.1757 4.41

77 singlet∆E (eV): 6.96Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 100a -1.6578 6.23
89a -9.3189 100a -1.6578 41.78
89a -9.3189 101a -1.5841 15.41
92a -7.6975 104a -0.0611 4.51
94a -7.1806 105a 0.1047 2.54
94a -7.1806 108a 0.4762 1.83
95a -7.1619 107a 0.3607 3.53
96a -7.1427 107a 0.3607 1.49
97a -6.9893 108a 0.4762 1.44
97a -6.9893 110a 0.6921 7.19

78 singlet∆E (eV): 6.96Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 100a -1.6578 3.66
89a -9.3189 100a -1.6578 21.64
89a -9.3189 101a -1.5841 8.35
92a -7.6975 104a -0.0611 10.62
93a -7.3719 105a 0.1047 2.56
94a -7.1806 105a 0.1047 4
94a -7.1806 107a 0.3607 1.37
94a -7.1806 108a 0.4762 3.24
94a -7.1806 111a 0.6988 1.11
95a -7.1619 107a 0.3607 5.29

79 singlet∆E (eV): 6.97Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 102a -0.9126 2.63
92a -7.6975 103a -0.3631 2.53
92a -7.6975 104a -0.0611 41.24
92a -7.6975 107a 0.3607 1.05
92a -7.6975 109a 0.6573 1.21
92a -7.6975 110a 0.6921 1.72
94a -7.1806 105a 0.1047 5.91
94a -7.1806 107a 0.3607 7.93
94a -7.1806 108a 0.4762 3.72
94a -7.1806 110a 0.6921 1.98

80 singlet∆E (eV): 6.98Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 102a -0.9126 1.84
92a -7.6975 104a -0.0611 6.98
93a -7.3719 104a -0.0611 3.85
93a -7.3719 105a 0.1047 3.46
93a -7.3719 106a 0.1757 5.46
93a -7.3719 107a 0.3607 1.33
94a -7.1806 105a 0.1047 2.49
94a -7.1806 107a 0.3607 6.86
94a -7.1806 108a 0.4762 2.23
94a -7.1806 110a 0.6921 2.95

81 singlet∆E (eV): 6.99Osc. strength : 6.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 102a -0.9126 9.06
92a -7.6975 104a -0.0611 6.27
93a -7.3719 104a -0.0611 2.02
93a -7.3719 106a 0.1757 1.19
94a -7.1806 107a 0.3607 7.38
94a -7.1806 108a 0.4762 3.76
94a -7.1806 110a 0.6921 5.1
95a -7.1619 109a 0.6573 1.15
95a -7.1619 110a 0.6921 1.48
97a -6.9893 107a 0.3607 1.91

82 singlet∆E (eV): 7.00Osc. strength : 4.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 102a -0.9126 40.72
93a -7.3719 105a 0.1047 5.2
93a -7.3719 106a 0.1757 5.46
93a -7.3719 107a 0.3607 1.5
93a -7.3719 108a 0.4762 1.68
95a -7.1619 107a 0.3607 1.4
95a -7.1619 109a 0.6573 1.49
95a -7.1619 113a 0.8294 1.1
97a -6.9893 109a 0.6573 14.75
97a -6.9893 110a 0.6921 1.64

83 singlet∆E (eV): 7.01Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 102a -0.9126 37.97
92a -7.6975 104a -0.0611 7.35
93a -7.3719 104a -0.0611 1.34
93a -7.3719 105a 0.1047 13.06
93a -7.3719 106a 0.1757 2.16
93a -7.3719 107a 0.3607 2.5
94a -7.1806 107a 0.3607 3.32
94a -7.1806 108a 0.4762 1.91
94a -7.1806 110a 0.6921 1.5
95a -7.1619 107a 0.3607 2.37

84 singlet∆E (eV): 7.02Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 105a 0.1047 1.75
93a -7.3719 107a 0.3607 3.37
93a -7.3719 111a 0.6988 1.19
94a -7.1806 108a 0.4762 1.29
95a -7.1619 105a 0.1047 4.11
95a -7.1619 106a 0.1757 2.01
95a -7.1619 107a 0.3607 2.69
95a -7.1619 109a 0.6573 3.85
95a -7.1619 115a 0.9858 1.62
96a -7.1427 106a 0.1757 3.48

85 singlet∆E (eV): 7.05Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 106a 0.1757 2.63
93a -7.3719 107a 0.3607 3.68
95a -7.1619 108a 0.4762 19.76
95a -7.1619 111a 0.6988 1.71
96a -7.1427 105a 0.1047 5.11
96a -7.1427 106a 0.1757 2.91
96a -7.1427 107a 0.3607 2.04
96a -7.1427 108a 0.4762 9.87
96a -7.1427 109a 0.6573 8.93
96a -7.1427 111a 0.6988 1.37

86 singlet∆E (eV): 7.08Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4187 100a -1.6578 7.78
88a -9.4187 101a -1.5841 83.79
89a -9.3189 100a -1.6578 1.41
89a -9.3189 101a -1.5841 3.91

87 singlet∆E (eV): 7.08Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 106a 0.1757 2.59
93a -7.3719 105a 0.1047 7.19
93a -7.3719 106a 0.1757 3.19
93a -7.3719 108a 0.4762 6.43
93a -7.3719 111a 0.6988 1.85
94a -7.1806 110a 0.6921 4
95a -7.1619 107a 0.3607 2.29
95a -7.1619 108a 0.4762 5.37
95a -7.1619 109a 0.6573 1.43
95a -7.1619 110a 0.6921 12.61

88 singlet∆E (eV): 7.12Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 103a -0.3631 1.89
92a -7.6975 104a -0.0611 3.13
92a -7.6975 105a 0.1047 10.87
92a -7.6975 106a 0.1757 4.26
92a -7.6975 107a 0.3607 1.79
93a -7.3719 107a 0.3607 26.45
93a -7.3719 109a 0.6573 1.41
94a -7.1806 107a 0.3607 8.78
94a -7.1806 108a 0.4762 5.59
94a -7.1806 110a 0.6921 2.45

89 singlet∆E (eV): 7.13Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 103a -0.3631 8.78
92a -7.6975 105a 0.1047 7.54
92a -7.6975 106a 0.1757 37.92
92a -7.6975 107a 0.3607 4.15
92a -7.6975 110a 0.6921 1.96
92a -7.6975 116a 0.9979 1.12
93a -7.3719 107a 0.3607 4.03
93a -7.3719 109a 0.6573 1.31
94a -7.1806 108a 0.4762 2.22
95a -7.1619 109a 0.6573 3.91

90 singlet∆E (eV): 7.14Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 107a 0.3607 3.54
94a -7.1806 107a 0.3607 35.28
94a -7.1806 108a 0.4762 18.85
94a -7.1806 109a 0.6573 2.29
94a -7.1806 110a 0.6921 6.87
95a -7.1619 107a 0.3607 6.8
95a -7.1619 108a 0.4762 4.73
95a -7.1619 110a 0.6921 1.26
96a -7.1427 107a 0.3607 4.34
96a -7.1427 108a 0.4762 3.47

91 singlet∆E (eV): 7.15Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1619 104a -0.0611 1.23
95a -7.1619 111a 0.6988 7.8
95a -7.1619 113a 0.8294 3.25
95a -7.1619 115a 0.9858 2.99
96a -7.1427 104a -0.0611 1.13
96a -7.1427 108a 0.4762 6.85
96a -7.1427 110a 0.6921 6.29
96a -7.1427 111a 0.6988 37.55
96a -7.1427 112a 0.8033 3.61
96a -7.1427 113a 0.8294 8.62

92 singlet∆E (eV): 7.17Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 106a 0.1757 4.72
93a -7.3719 105a 0.1047 1.03
93a -7.3719 107a 0.3607 1.64
93a -7.3719 108a 0.4762 3.16
94a -7.1806 107a 0.3607 1.69
94a -7.1806 108a 0.4762 1.49
94a -7.1806 109a 0.6573 3.04
94a -7.1806 110a 0.6921 2.22
94a -7.1806 111a 0.6988 1.15
94a -7.1806 116a 0.9979 1.06

93 singlet∆E (eV): 7.19Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 105a 0.1047 5.2
92a -7.6975 106a 0.1757 3.9
92a -7.6975 107a 0.3607 3.38
93a -7.3719 106a 0.1757 3.59
94a -7.1806 108a 0.4762 5.18
94a -7.1806 109a 0.6573 3.95
94a -7.1806 110a 0.6921 3.07
94a -7.1806 111a 0.6988 5.44
94a -7.1806 115a 0.9858 2.31
95a -7.1619 108a 0.4762 1.09

94 singlet∆E (eV): 7.20Osc. strength : 9.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 99a -2.0162 2.83
92a -7.6975 104a -0.0611 1.32
92a -7.6975 105a 0.1047 11.66
92a -7.6975 106a 0.1757 6.51
92a -7.6975 107a 0.3607 7.72
92a -7.6975 110a 0.6921 1.58
92a -7.6975 111a 0.6988 1.26
93a -7.3719 107a 0.3607 2.8
93a -7.3719 108a 0.4762 2.33
94a -7.1806 108a 0.4762 1.65

95 singlet∆E (eV): 7.21Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 98a -2.3256 2.45
87a -10.0488 99a -2.0162 88.63
92a -7.6975 106a 0.1757 1.12

96 singlet∆E (eV): 7.21Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 99a -2.0162 1.43
92a -7.6975 105a 0.1047 4.51
92a -7.6975 106a 0.1757 10.48
92a -7.6975 107a 0.3607 2.99
93a -7.3719 106a 0.1757 2.51
93a -7.3719 107a 0.3607 3.45
93a -7.3719 108a 0.4762 2.47
93a -7.3719 109a 0.6573 2.85
93a -7.3719 111a 0.6988 1.87
93a -7.3719 113a 0.8294 1.92

97 singlet∆E (eV): 7.24Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 105a 0.1047 1.86
92a -7.6975 106a 0.1757 1.82
92a -7.6975 107a 0.3607 3.39
92a -7.6975 110a 0.6921 1.35
93a -7.3719 107a 0.3607 8.83
93a -7.3719 110a 0.6921 2.49
93a -7.3719 115a 0.9858 1.19
93a -7.3719 116a 0.9979 1.47
94a -7.1806 109a 0.6573 1.65
94a -7.1806 110a 0.6921 3.58

98 singlet∆E (eV): 7.26Osc. strength : 4.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 106a 0.1757 1.65
93a -7.3719 106a 0.1757 2.36
93a -7.3719 107a 0.3607 3.63
93a -7.3719 108a 0.4762 3.46
93a -7.3719 109a 0.6573 1.29
93a -7.3719 111a 0.6988 4.56
93a -7.3719 114a 0.9246 1.38
93a -7.3719 116a 0.9979 1.32
94a -7.1806 108a 0.4762 1.33
94a -7.1806 109a 0.6573 1.87

99 singlet∆E (eV): 7.26Osc. strength : 9.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 108a 0.4762 1.34
95a -7.1619 107a 0.3607 2.57
95a -7.1619 108a 0.4762 3.86
95a -7.1619 109a 0.6573 15.8
95a -7.1619 112a 0.8033 1.11
95a -7.1619 113a 0.8294 2.18
95a -7.1619 114a 0.9246 2.55
95a -7.1619 116a 0.9979 2.14
96a -7.1427 105a 0.1047 1.12
96a -7.1427 106a 0.1757 1.09

100 singlet∆E (eV): 7.28Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 106a 0.1757 1.14
93a -7.3719 105a 0.1047 1.43
93a -7.3719 108a 0.4762 17.03
93a -7.3719 110a 0.6921 2.11
93a -7.3719 111a 0.6988 6.54
93a -7.3719 112a 0.8033 1.64
93a -7.3719 113a 0.8294 2.3
94a -7.1806 108a 0.4762 4.51
94a -7.1806 109a 0.6573 1.42
94a -7.1806 110a 0.6921 2.61

101 singlet∆E (eV): 7.29Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1806 106a 0.1757 5.03
94a -7.1806 108a 0.4762 13.54
94a -7.1806 109a 0.6573 20.96
94a -7.1806 110a 0.6921 17.82
94a -7.1806 113a 0.8294 1.25
94a -7.1806 116a 0.9979 2.88
95a -7.1619 108a 0.4762 4.03
95a -7.1619 109a 0.6573 1.21
95a -7.1619 110a 0.6921 1.38
95a -7.1619 114a 0.9246 2.92

102 singlet∆E (eV): 7.31Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6975 108a 0.4762 1.09
93a -7.3719 108a 0.4762 31.4
93a -7.3719 109a 0.6573 3.5
94a -7.1806 108a 0.4762 3.2
94a -7.1806 110a 0.6921 1.21
95a -7.1619 109a 0.6573 2.34
95a -7.1619 113a 0.8294 2.18
95a -7.1619 114a 0.9246 3.86
96a -7.1427 110a 0.6921 3.12
97a -6.9893 105a 0.1047 1.18

103 singlet∆E (eV): 7.31Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 109a 0.6573 3.59
94a -7.1806 110a 0.6921 3.75
94a -7.1806 111a 0.6988 1.23
94a -7.1806 114a 0.9246 4.24
94a -7.1806 115a 0.9858 1.38
94a -7.1806 116a 0.9979 2.31
95a -7.1619 108a 0.4762 2.03
95a -7.1619 109a 0.6573 3.23
95a -7.1619 110a 0.6921 4.49
95a -7.1619 114a 0.9246 6.05

104 singlet∆E (eV): 7.32Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 108a 0.4762 1.11
93a -7.3719 109a 0.6573 6.22
93a -7.3719 111a 0.6988 2.62
93a -7.3719 112a 0.8033 1.36
94a -7.1806 105a 0.1047 1.16
94a -7.1806 107a 0.3607 1.21
94a -7.1806 111a 0.6988 1.8
94a -7.1806 114a 0.9246 25.68
94a -7.1806 115a 0.9858 2.74
94a -7.1806 116a 0.9979 6.96

105 singlet∆E (eV): 7.34Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3719 108a 0.4762 1.6
93a -7.3719 109a 0.6573 7.01
93a -7.3719 111a 0.6988 8.33
93a -7.3719 112a 0.8033 1.01
93a -7.3719 114a 0.9246 1.74
93a -7.3719 115a 0.9858 1.07
93a -7.3719 116a 0.9979 1.53
94a -7.1806 115a 0.9858 2.22
95a -7.1619 110a 0.6921 9.92
95a -7.1619 111a 0.6988 2.23

106 singlet∆E (eV): 7.36Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.1806 111a 0.6988 2.01
94a -7.1806 113a 0.8294 4.39
94a -7.1806 114a 0.9246 4.19
94a -7.1806 116a 0.9979 1.55
95a -7.1619 111a 0.6988 2.24
95a -7.1619 113a 0.8294 2.89
96a -7.1427 111a 0.6988 1.05
96a -7.1427 113a 0.8294 1.15
97a -6.9893 109a 0.6573 1.89
97a -6.9893 111a 0.6988 11.66

107 singlet∆E (eV): 7.38Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 104a -0.0611 2.18
90a -8.7611 105a 0.1047 1.22
91a -8.5897 103a -0.3631 75.86
91a -8.5897 105a 0.1047 2.12
92a -7.6975 108a 0.4762 4.77

108 singlet∆E (eV): 7.40Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4834 98a -2.3256 5.51
92a -7.6975 108a 0.4762 3.91
93a -7.3719 109a 0.6573 7.28
93a -7.3719 112a 0.8033 4.49
93a -7.3719 114a 0.9246 3.12
94a -7.1806 110a 0.6921 1.64
94a -7.1806 114a 0.9246 3.96
94a -7.1806 115a 0.9858 3.06
94a -7.1806 116a 0.9979 7.39
95a -7.1619 112a 0.8033 2.76

109 singlet∆E (eV): 7.40Osc. strength : 7.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 2.35
86a -10.4834 98a -2.3256 10.6
87a -10.0488 102a -0.9126 2.17
91a -8.5897 103a -0.3631 4.49
92a -7.6975 104a -0.0611 1.22
92a -7.6975 107a 0.3607 1.37
92a -7.6975 108a 0.4762 32.38
92a -7.6975 110a 0.6921 2.16
92a -7.6975 112a 0.8033 2.64
92a -7.6975 113a 0.8294 1.39

110 singlet∆E (eV): 7.41Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 2.51
86a -10.4834 98a -2.3256 23.05
91a -8.5897 103a -0.3631 1.3
92a -7.6975 108a 0.4762 3.41
93a -7.3719 109a 0.6573 7.41
93a -7.3719 110a 0.6921 5.97
93a -7.3719 113a 0.8294 1.91
94a -7.1806 109a 0.6573 1.1
94a -7.1806 113a 0.8294 1.65
94a -7.1806 114a 0.9246 1.8

111 singlet∆E (eV): 7.43Osc. strength : 6.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 1.25
85a -10.5897 99a -2.0162 1.66
86a -10.4834 98a -2.3256 27.27
87a -10.0488 102a -0.9126 1.47
92a -7.6975 108a 0.4762 9.85
93a -7.3719 109a 0.6573 4.3
93a -7.3719 110a 0.6921 8.33
94a -7.1806 111a 0.6988 2.13
95a -7.1619 109a 0.6573 1.57
95a -7.1619 110a 0.6921 1.79

112 singlet∆E (eV): 7.43Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 1.56
86a -10.4834 98a -2.3256 5.69
94a -7.1806 106a 0.1757 1.39
94a -7.1806 108a 0.4762 2.17
94a -7.1806 109a 0.6573 9.43
94a -7.1806 110a 0.6921 5.82
94a -7.1806 111a 0.6988 26.66
94a -7.1806 113a 0.8294 16.78
94a -7.1806 114a 0.9246 1.69
94a -7.1806 115a 0.9858 7.16

113 singlet∆E (eV): 7.45Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 103a -0.3631 1.02
92a -7.6975 107a 0.3607 2.56
93a -7.3719 109a 0.6573 5.06
93a -7.3719 110a 0.6921 33.79
93a -7.3719 114a 0.9246 8.59
94a -7.1806 114a 0.9246 2.28
94a -7.1806 116a 0.9979 1.05
95a -7.1619 111a 0.6988 1.45
95a -7.1619 112a 0.8033 1.74
95a -7.1619 115a 0.9858 4.01

114 singlet∆E (eV): 7.47Osc. strength : 5.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1619 110a 0.6921 17.45
95a -7.1619 111a 0.6988 2.08
95a -7.1619 114a 0.9246 7.76
95a -7.1619 115a 0.9858 1.13
96a -7.1427 109a 0.6573 2.24
96a -7.1427 110a 0.6921 33.13
96a -7.1427 111a 0.6988 2.92
96a -7.1427 113a 0.8294 1.1
96a -7.1427 114a 0.9246 19.77
96a -7.1427 121a 1.6044 1.1

115 singlet∆E (eV): 7.49Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 1.65
86a -10.4834 98a -2.3256 1.14
90a -8.7611 103a -0.3631 3.98
92a -7.6975 108a 0.4762 1.04
93a -7.3719 109a 0.6573 2.03
93a -7.3719 111a 0.6988 2.55
93a -7.3719 112a 0.8033 5.53
93a -7.3719 114a 0.9246 2.99
94a -7.1806 112a 0.8033 1.45
94a -7.1806 115a 0.9858 1.15

116 singlet∆E (eV): 7.51Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 25.38
86a -10.4834 98a -2.3256 4.4
86a -10.4834 99a -2.0162 1.69
87a -10.0488 102a -0.9126 2.01
90a -8.7611 103a -0.3631 13.11
91a -8.5897 104a -0.0611 2.06
92a -7.6975 106a 0.1757 1.45
92a -7.6975 109a 0.6573 2.1
93a -7.3719 114a 0.9246 1.73
95a -7.1619 112a 0.8033 5.01

117 singlet∆E (eV): 7.51Osc. strength : 7.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 36.53
86a -10.4834 98a -2.3256 1.95
86a -10.4834 99a -2.0162 5.48
87a -10.0488 102a -0.9126 1.05
90a -8.7611 103a -0.3631 10.92
92a -7.6975 106a 0.1757 1.06
92a -7.6975 109a 0.6573 2.48
93a -7.3719 111a 0.6988 3.26
97a -6.9893 117a 1.1543 5.21
97a -6.9893 118a 1.2824 9.99

118 singlet∆E (eV): 7.52Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 102a -0.9126 1.78
90a -8.7611 103a -0.3631 29.47
91a -8.5897 104a -0.0611 3.82
91a -8.5897 105a 0.1047 1.38
92a -7.6975 108a 0.4762 1.14
93a -7.3719 108a 0.4762 1.14
93a -7.3719 109a 0.6573 1.49
93a -7.3719 110a 0.6921 8.15
93a -7.3719 111a 0.6988 1.59
93a -7.3719 114a 0.9246 1.75

119 singlet∆E (eV): 7.53Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 102a -0.9126 1.37
90a -8.7611 103a -0.3631 13.38
91a -8.5897 104a -0.0611 1.78
92a -7.6975 104a -0.0611 1.13
92a -7.6975 109a 0.6573 2.27
93a -7.3719 109a 0.6573 7.77
93a -7.3719 113a 0.8294 2.99
93a -7.3719 114a 0.9246 3.17
93a -7.3719 116a 0.9979 1.02
94a -7.1806 114a 0.9246 1.39

120 singlet∆E (eV): 7.55Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 4.67
86a -10.4834 99a -2.0162 1.4
88a -9.4187 102a -0.9126 1.69
92a -7.6975 109a 0.6573 1.15
93a -7.3719 109a 0.6573 1.46
93a -7.3719 110a 0.6921 1.47
93a -7.3719 114a 0.9246 1.49
93a -7.3719 118a 1.2824 1.11
94a -7.1806 112a 0.8033 2.5
94a -7.1806 113a 0.8294 1.38

121 singlet∆E (eV): 7.56Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 2.38
88a -9.4187 102a -0.9126 1.04
90a -8.7611 103a -0.3631 3.78
92a -7.6975 107a 0.3607 1.46
92a -7.6975 109a 0.6573 1.55
92a -7.6975 110a 0.6921 1.69
93a -7.3719 110a 0.6921 1.91
93a -7.3719 111a 0.6988 23.26
93a -7.3719 112a 0.8033 1.84
93a -7.3719 113a 0.8294 2.67

122 singlet∆E (eV): 7.57Osc. strength : 9.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 102a -0.9126 3.16
88a -9.4187 102a -0.9126 49.56
89a -9.3189 102a -0.9126 28.3
92a -7.6975 107a 0.3607 1.29
92a -7.6975 108a 0.4762 1.4
94a -7.1806 116a 0.9979 1.26
96a -7.1427 115a 0.9858 1.26
97a -6.9893 118a 1.2824 1.31

123 singlet∆E (eV): 7.58Osc. strength : 6.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 2.3
88a -9.4187 102a -0.9126 3.1
89a -9.3189 102a -0.9126 1.63
93a -7.3719 109a 0.6573 1.35
93a -7.3719 111a 0.6988 4.5
93a -7.3719 113a 0.8294 1.33
94a -7.1806 109a 0.6573 1.81
94a -7.1806 112a 0.8033 9.59
94a -7.1806 113a 0.8294 1.37
94a -7.1806 115a 0.9858 8.26

124 singlet∆E (eV): 7.59Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1619 109a 0.6573 1.04
95a -7.1619 111a 0.6988 6.4
95a -7.1619 113a 0.8294 19.5
95a -7.1619 114a 0.9246 1.49
95a -7.1619 115a 0.9858 5.98
96a -7.1427 109a 0.6573 3.04
96a -7.1427 111a 0.6988 16.48
96a -7.1427 113a 0.8294 29.51
96a -7.1427 114a 0.9246 3.5
96a -7.1427 115a 0.9858 2.17

125 singlet∆E (eV): 7.60Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 102a -0.9126 5.32
88a -9.4187 102a -0.9126 1.35
89a -9.3189 102a -0.9126 2.13
92a -7.6975 107a 0.3607 1.15
92a -7.6975 109a 0.6573 11.77
92a -7.6975 113a 0.8294 1.58
92a -7.6975 116a 0.9979 1.67
93a -7.3719 111a 0.6988 1.51
93a -7.3719 112a 0.8033 1.26
93a -7.3719 114a 0.9246 2

126 singlet∆E (eV): 7.60Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 102a -0.9126 6.29
88a -9.4187 102a -0.9126 1.58
89a -9.3189 102a -0.9126 1.57
92a -7.6975 107a 0.3607 1.93
92a -7.6975 109a 0.6573 5.79
92a -7.6975 110a 0.6921 1.86
92a -7.6975 116a 0.9979 2
93a -7.3719 111a 0.6988 1.76
93a -7.3719 112a 0.8033 1.9
93a -7.3719 115a 0.9858 1.12

127 singlet∆E (eV): 7.62Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 102a -0.9126 6.69
88a -9.4187 102a -0.9126 2.59
92a -7.6975 107a 0.3607 8.15
92a -7.6975 110a 0.6921 18.82
92a -7.6975 111a 0.6988 1
92a -7.6975 116a 0.9979 1.66
92a -7.6975 118a 1.2824 1.08
93a -7.3719 112a 0.8033 8.42
94a -7.1806 112a 0.8033 23.91
94a -7.1806 116a 0.9979 2.21

128 singlet∆E (eV): 7.62Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 100a -1.6578 1.34
87a -10.0488 101a -1.5841 4.05
87a -10.0488 102a -0.9126 3.91
92a -7.6975 104a -0.0611 1.22
92a -7.6975 107a 0.3607 1.64
92a -7.6975 109a 0.6573 13.98
92a -7.6975 110a 0.6921 11.45
92a -7.6975 117a 1.1543 1.1
93a -7.3719 110a 0.6921 1.03
93a -7.3719 111a 0.6988 1.56

129 singlet∆E (eV): 7.63Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 102a -0.9126 1.26
88a -9.4187 102a -0.9126 1.53
92a -7.6975 110a 0.6921 1.45
94a -7.1806 109a 0.6573 3.62
94a -7.1806 112a 0.8033 21.08
94a -7.1806 114a 0.9246 10.3
94a -7.1806 115a 0.9858 2.46
94a -7.1806 116a 0.9979 18.4
94a -7.1806 120a 1.4438 1.9
95a -7.1619 112a 0.8033 3.26

130 singlet∆E (eV): 7.64Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 101a -1.5841 1.48
88a -9.4187 102a -0.9126 1.78
89a -9.3189 102a -0.9126 1.73
92a -7.6975 109a 0.6573 1.06
93a -7.3719 111a 0.6988 1.22
93a -7.3719 112a 0.8033 7.34
94a -7.1806 109a 0.6573 4.96
94a -7.1806 111a 0.6988 3.55
94a -7.1806 112a 0.8033 11.58
94a -7.1806 113a 0.8294 2.04

131 singlet∆E (eV): 7.65Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4834 99a -2.0162 4.32
87a -10.0488 100a -1.6578 1.54
87a -10.0488 101a -1.5841 1.18
88a -9.4187 102a -0.9126 13.47
89a -9.3189 102a -0.9126 17.54
93a -7.3719 112a 0.8033 8.54
93a -7.3719 113a 0.8294 1.28
93a -7.3719 115a 0.9858 7.53
94a -7.1806 112a 0.8033 1.43
95a -7.1619 112a 0.8033 2.1

132 singlet∆E (eV): 7.66Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 1.5
86a -10.4834 99a -2.0162 23.66
87a -10.0488 101a -1.5841 1.6
87a -10.0488 102a -0.9126 1.48
89a -9.3189 102a -0.9126 5.3
92a -7.6975 108a 0.4762 1.76
92a -7.6975 109a 0.6573 3.02
92a -7.6975 110a 0.6921 1.47
93a -7.3719 109a 0.6573 4.71
93a -7.3719 110a 0.6921 1.16

133 singlet∆E (eV): 7.67Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 1.54
85a -10.5897 99a -2.0162 2.64
86a -10.4834 99a -2.0162 24.38
87a -10.0488 100a -1.6578 1.92
87a -10.0488 101a -1.5841 1.39
92a -7.6975 109a 0.6573 3.57
92a -7.6975 111a 0.6988 2.72
92a -7.6975 113a 0.8294 1.46
93a -7.3719 109a 0.6573 4.46
93a -7.3719 111a 0.6988 1.23

134 singlet∆E (eV): 7.67Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 102a -0.9126 1.11
88a -9.4187 102a -0.9126 7.5
89a -9.3189 102a -0.9126 14.11
92a -7.6975 111a 0.6988 1.16
93a -7.3719 114a 0.9246 1.97
93a -7.3719 115a 0.9858 6.34
93a -7.3719 116a 0.9979 1.67
94a -7.1806 116a 0.9979 1.79
95a -7.1619 109a 0.6573 1.38
95a -7.1619 114a 0.9246 1.01

135 singlet∆E (eV): 7.67Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4834 99a -2.0162 2.1
87a -10.0488 100a -1.6578 2.32
87a -10.0488 101a -1.5841 3.27
87a -10.0488 102a -0.9126 2.06
88a -9.4187 102a -0.9126 8.13
89a -9.3189 102a -0.9126 13.15
92a -7.6975 108a 0.4762 2.52
92a -7.6975 110a 0.6921 4.83
93a -7.3719 113a 0.8294 2.18
93a -7.3719 115a 0.9858 3.91

136 singlet∆E (eV): 7.68Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 98a -2.3256 1.24
86a -10.4834 99a -2.0162 8.51
87a -10.0488 100a -1.6578 2.25
87a -10.0488 102a -0.9126 2.1
92a -7.6975 106a 0.1757 1.13
92a -7.6975 109a 0.6573 3.66
92a -7.6975 111a 0.6988 2.28
92a -7.6975 113a 0.8294 1.43
93a -7.3719 113a 0.8294 3.17
93a -7.3719 114a 0.9246 7.92

137 singlet∆E (eV): 7.69Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 100a -1.6578 1.28
87a -10.0488 102a -0.9126 4.13
88a -9.4187 102a -0.9126 1.57
89a -9.3189 102a -0.9126 7.17
92a -7.6975 108a 0.4762 3.32
92a -7.6975 109a 0.6573 1.02
93a -7.3719 111a 0.6988 5.98
93a -7.3719 112a 0.8033 4.36
93a -7.3719 113a 0.8294 13.5
93a -7.3719 114a 0.9246 1.04

138 singlet∆E (eV): 7.69Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4834 99a -2.0162 4.81
87a -10.0488 100a -1.6578 2.33
87a -10.0488 101a -1.5841 7.92
87a -10.0488 102a -0.9126 15.36
92a -7.6975 107a 0.3607 1.58
92a -7.6975 108a 0.4762 6
92a -7.6975 109a 0.6573 6.97
92a -7.6975 110a 0.6921 8.98
92a -7.6975 112a 0.8033 1.51
92a -7.6975 116a 0.9979 2.55

139 singlet∆E (eV): 7.70Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4834 99a -2.0162 2.39
87a -10.0488 100a -1.6578 9.73
87a -10.0488 101a -1.5841 1.54
91a -8.5897 104a -0.0611 1.01
92a -7.6975 105a 0.1047 1.42
92a -7.6975 106a 0.1757 1.28
92a -7.6975 108a 0.4762 1.81
92a -7.6975 109a 0.6573 2.12
92a -7.6975 111a 0.6988 8.31
92a -7.6975 113a 0.8294 3.01

140 singlet∆E (eV): 7.71Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 99a -2.0162 2.06
86a -10.4834 99a -2.0162 1.26
87a -10.0488 100a -1.6578 39.85
87a -10.0488 101a -1.5841 1.62
87a -10.0488 102a -0.9126 5.72
92a -7.6975 108a 0.4762 2.1
92a -7.6975 110a 0.6921 1.28
92a -7.6975 115a 0.9858 1.08
92a -7.6975 117a 1.1543 1.28
93a -7.3719 113a 0.8294 8.49

141 singlet∆E (eV): 7.74Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 99a -2.0162 47.89
85a -10.5897 100a -1.6578 1.37
85a -10.5897 101a -1.5841 1.97
86a -10.4834 100a -1.6578 4.01
87a -10.0488 100a -1.6578 9.14
87a -10.0488 101a -1.5841 1.07
93a -7.3719 116a 0.9979 3.73
96a -7.1427 117a 1.1543 2.4
96a -7.1427 118a 1.2824 1.7

142 singlet∆E (eV): 7.75Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 99a -2.0162 4.02
93a -7.3719 116a 0.9979 10.25
94a -7.1806 118a 1.2824 1.39
95a -7.1619 114a 0.9246 1.23
95a -7.1619 116a 0.9979 3.9
95a -7.1619 117a 1.1543 14.09
95a -7.1619 119a 1.4149 1.91
95a -7.1619 120a 1.4438 1.35
95a -7.1619 121a 1.6044 2.6
96a -7.1427 116a 0.9979 9.05

143 singlet∆E (eV): 7.75Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 100a -1.6578 11.78
87a -10.0488 101a -1.5841 1.17
91a -8.5897 104a -0.0611 1.48
92a -7.6975 111a 0.6988 9.93
92a -7.6975 113a 0.8294 2.09
92a -7.6975 115a 0.9858 1.4
92a -7.6975 116a 0.9979 2.36
93a -7.3719 113a 0.8294 1.29
93a -7.3719 116a 0.9979 17.73
93a -7.3719 117a 1.1543 1.73

144 singlet∆E (eV): 7.77Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 99a -2.0162 5.36
86a -10.4834 99a -2.0162 2.57
87a -10.0488 101a -1.5841 1.73
91a -8.5897 104a -0.0611 9.44
92a -7.6975 108a 0.4762 1.95
92a -7.6975 109a 0.6573 2.71
92a -7.6975 110a 0.6921 1.98
92a -7.6975 111a 0.6988 11.52
92a -7.6975 112a 0.8033 2.76
92a -7.6975 113a 0.8294 1.71

145 singlet∆E (eV): 7.78Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 98a -2.3256 2.07
85a -10.5897 99a -2.0162 2
87a -10.0488 100a -1.6578 3.32
91a -8.5897 104a -0.0611 1.26
93a -7.3719 115a 0.9858 13.59
97a -6.9893 118a 1.2824 4.15
97a -6.9893 119a 1.4149 20.17
97a -6.9893 120a 1.4438 22.82
97a -6.9893 121a 1.6044 3.18
97a -6.9893 122a 1.6320 4.7

146 singlet∆E (eV): 7.78Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5897 104a -0.0611 4.53
92a -7.6975 110a 0.6921 1.41
92a -7.6975 111a 0.6988 1.53
93a -7.3719 110a 0.6921 2.35
93a -7.3719 114a 0.9246 3.43
93a -7.3719 115a 0.9858 4.49
93a -7.3719 116a 0.9979 1.51
94a -7.1806 110a 0.6921 1.14
94a -7.1806 114a 0.9246 1.24
94a -7.1806 115a 0.9858 7.23

147 singlet∆E (eV): 7.79Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 1.28
85a -10.5897 99a -2.0162 3.76
90a -8.7611 103a -0.3631 1.08
91a -8.5897 104a -0.0611 9.28
91a -8.5897 106a 0.1757 1.06
93a -7.3719 110a 0.6921 1.41
94a -7.1806 115a 0.9858 3.93
94a -7.1806 117a 1.1543 16.65
94a -7.1806 118a 1.2824 2.76
95a -7.1619 118a 1.2824 12.09

148 singlet∆E (eV): 7.80Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 99a -2.0162 1.26
87a -10.0488 101a -1.5841 1.66
95a -7.1619 112a 0.8033 1.5
95a -7.1619 115a 0.9858 2.71
95a -7.1619 117a 1.1543 8.97
95a -7.1619 118a 1.2824 2.64
95a -7.1619 119a 1.4149 8.44
95a -7.1619 120a 1.4438 2.97
95a -7.1619 122a 1.6320 1.19
96a -7.1427 112a 0.8033 2.62

149 singlet∆E (eV): 7.81Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 1.45
84a -11.0039 98a -2.3256 6.99
87a -10.0488 100a -1.6578 4.84
87a -10.0488 101a -1.5841 23.15
87a -10.0488 102a -0.9126 4.84
90a -8.7611 103a -0.3631 1.7
91a -8.5897 104a -0.0611 14.3
91a -8.5897 106a 0.1757 1.45
92a -7.6975 111a 0.6988 4.04
92a -7.6975 115a 0.9858 1.15

150 singlet∆E (eV): 7.81Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 98a -2.3256 6.75
85a -10.5897 99a -2.0162 2.97
87a -10.0488 100a -1.6578 1.52
87a -10.0488 101a -1.5841 22.36
90a -8.7611 103a -0.3631 1.62
90a -8.7611 104a -0.0611 1.78
91a -8.5897 104a -0.0611 13.98
91a -8.5897 106a 0.1757 1.15
92a -7.6975 108a 0.4762 1.87
92a -7.6975 109a 0.6573 4.42

151 singlet∆E (eV): 7.83Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 1.73
84a -11.0039 98a -2.3256 6.18
91a -8.5897 104a -0.0611 8.03
93a -7.3719 113a 0.8294 1.07
93a -7.3719 114a 0.9246 2.98
94a -7.1806 117a 1.1543 2.52
95a -7.1619 121a 1.6044 2.28
95a -7.1619 122a 1.6320 1.94
97a -6.9893 120a 1.4438 3.33
97a -6.9893 121a 1.6044 14.69

152 singlet∆E (eV): 7.84Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 13.37
84a -11.0039 98a -2.3256 20.34
91a -8.5897 104a -0.0611 5.88
92a -7.6975 111a 0.6988 1.7
92a -7.6975 115a 0.9858 1.12
92a -7.6975 116a 0.9979 5.99
93a -7.3719 115a 0.9858 3.17
93a -7.3719 116a 0.9979 1.38
93a -7.3719 117a 1.1543 3.25
94a -7.1806 117a 1.1543 2.67

153 singlet∆E (eV): 7.85Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 98a -2.3256 10.01
86a -10.4834 100a -1.6578 1.59
87a -10.0488 101a -1.5841 4.29
92a -7.6975 109a 0.6573 1.22
92a -7.6975 111a 0.6988 1
92a -7.6975 117a 1.1543 1.54
93a -7.3719 116a 0.9979 1.25
93a -7.3719 117a 1.1543 3.22
94a -7.1806 117a 1.1543 24.79
94a -7.1806 118a 1.2824 17.36

154 singlet∆E (eV): 7.86Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 20.29
84a -11.0039 98a -2.3256 26.91
86a -10.4834 100a -1.6578 1.12
87a -10.0488 101a -1.5841 3.14
91a -8.5897 104a -0.0611 1.01
93a -7.3719 117a 1.1543 6.43
94a -7.1806 117a 1.1543 9.15
94a -7.1806 118a 1.2824 3.39
95a -7.1619 117a 1.1543 2.32
96a -7.1427 118a 1.2824 1.23

155 singlet∆E (eV): 7.88Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 17.79
84a -11.0039 98a -2.3256 1.04
87a -10.0488 101a -1.5841 1.18
92a -7.6975 109a 0.6573 1.19
92a -7.6975 114a 0.9246 1.63
92a -7.6975 116a 0.9979 4.72
93a -7.3719 117a 1.1543 7.28
94a -7.1806 117a 1.1543 2.18
95a -7.1619 117a 1.1543 6.86
95a -7.1619 118a 1.2824 1.18

156 singlet∆E (eV): 7.88Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 14.12
84a -11.0039 98a -2.3256 1.8
87a -10.0488 101a -1.5841 1.2
87a -10.0488 102a -0.9126 1.28
92a -7.6975 115a 0.9858 1.16
92a -7.6975 116a 0.9979 8.06
93a -7.3719 117a 1.1543 3.79
94a -7.1806 114a 0.9246 1.21
94a -7.1806 120a 1.4438 3.48
94a -7.1806 121a 1.6044 2.21

157 singlet∆E (eV): 7.89Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 1.72
85a -10.5897 100a -1.6578 1.79
86a -10.4834 101a -1.5841 2.11
87a -10.0488 101a -1.5841 1.01
92a -7.6975 115a 0.9858 1.38
93a -7.3719 117a 1.1543 5.95
94a -7.1806 113a 0.8294 1.33
94a -7.1806 114a 0.9246 2.11
94a -7.1806 119a 1.4149 4.53
94a -7.1806 120a 1.4438 6.76

158 singlet∆E (eV): 7.90Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 8.91
85a -10.5897 101a -1.5841 1.07
86a -10.4834 101a -1.5841 2.72
91a -8.5897 106a 0.1757 1.06
92a -7.6975 115a 0.9858 4.64
92a -7.6975 116a 0.9979 8.38
92a -7.6975 117a 1.1543 2.96
93a -7.3719 115a 0.9858 6.37
93a -7.3719 118a 1.2824 2.22
94a -7.1806 118a 1.2824 1.99

159 singlet∆E (eV): 7.90Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 100a -1.6578 5.46
86a -10.4834 100a -1.6578 3.03
86a -10.4834 101a -1.5841 2.36
90a -8.7611 104a -0.0611 3.12
91a -8.5897 106a 0.1757 3.25
92a -7.6975 111a 0.6988 1.07
93a -7.3719 113a 0.8294 3
93a -7.3719 115a 0.9858 1.06
93a -7.3719 117a 1.1543 1.14
93a -7.3719 118a 1.2824 1.98

160 singlet∆E (eV): 7.91Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 98a -2.3256 2.26
84a -11.0039 98a -2.3256 2.95
85a -10.5897 99a -2.0162 1.49
87a -10.0488 101a -1.5841 2.36
87a -10.0488 102a -0.9126 2.01
90a -8.7611 103a -0.3631 1.37
90a -8.7611 104a -0.0611 13.4
90a -8.7611 106a 0.1757 1.39
91a -8.5897 104a -0.0611 1.88
91a -8.5897 106a 0.1757 7.43

161 singlet∆E (eV): 7.93Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -10.0488 101a -1.5841 1.07
87a -10.0488 102a -0.9126 2.64
90a -8.7611 104a -0.0611 2.52
91a -8.5897 106a 0.1757 2.36
92a -7.6975 108a 0.4762 1.5
92a -7.6975 112a 0.8033 2.15
92a -7.6975 115a 0.9858 9.35
92a -7.6975 116a 0.9979 6.93
92a -7.6975 117a 1.1543 1.99
93a -7.3719 117a 1.1543 17.12

162 singlet∆E (eV): 7.94Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4834 100a -1.6578 1.93
90a -8.7611 104a -0.0611 8.84
91a -8.5897 106a 0.1757 3.17
92a -7.6975 108a 0.4762 1.73
92a -7.6975 109a 0.6573 1.22
92a -7.6975 112a 0.8033 6.43
92a -7.6975 114a 0.9246 10.45
92a -7.6975 115a 0.9858 2.99
92a -7.6975 117a 1.1543 2.74
93a -7.3719 117a 1.1543 9.58

163 singlet∆E (eV): 7.95Osc. strength : 7.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 99a -2.0162 1.23
85a -10.5897 100a -1.6578 3.76
86a -10.4834 100a -1.6578 4.64
86a -10.4834 101a -1.5841 1.28
87a -10.0488 102a -0.9126 1.71
90a -8.7611 104a -0.0611 11.08
91a -8.5897 104a -0.0611 2.04
91a -8.5897 105a 0.1047 1.95
91a -8.5897 106a 0.1757 2.64
91a -8.5897 107a 0.3607 1.16

164 singlet∆E (eV): 7.98Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 1.13
86a -10.4834 100a -1.6578 1.2
91a -8.5897 105a 0.1047 14.43
91a -8.5897 108a 0.4762 1.18
92a -7.6975 111a 0.6988 1.87
92a -7.6975 112a 0.8033 2.56
92a -7.6975 117a 1.1543 5.47
93a -7.3719 116a 0.9979 1.8
93a -7.3719 117a 1.1543 2.88
93a -7.3719 119a 1.4149 5.73

165 singlet∆E (eV): 7.98Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 1.16
85a -10.5897 99a -2.0162 2.01
85a -10.5897 101a -1.5841 1.03
86a -10.4834 100a -1.6578 11.43
86a -10.4834 101a -1.5841 1.08
90a -8.7611 104a -0.0611 2.42
91a -8.5897 104a -0.0611 1.05
92a -7.6975 110a 0.6921 1.9
92a -7.6975 114a 0.9246 7.62
92a -7.6975 115a 0.9858 4.59

166 singlet∆E (eV): 7.99Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -10.4834 100a -1.6578 1.9
90a -8.7611 103a -0.3631 1.77
90a -8.7611 104a -0.0611 8.54
90a -8.7611 106a 0.1757 2.17
90a -8.7611 108a 0.4762 1.14
91a -8.5897 103a -0.3631 1.95
91a -8.5897 105a 0.1047 38.58
91a -8.5897 106a 0.1757 6.33
91a -8.5897 108a 0.4762 1.13
92a -7.6975 115a 0.9858 2.52

167 singlet∆E (eV): 8.00Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 100a -1.6578 1.36
86a -10.4834 101a -1.5841 2
92a -7.6975 117a 1.1543 1.71
93a -7.3719 118a 1.2824 1.32
93a -7.3719 119a 1.4149 1.95
95a -7.1619 117a 1.1543 1.34
95a -7.1619 118a 1.2824 1.68
95a -7.1619 120a 1.4438 5.84
95a -7.1619 121a 1.6044 8.9
95a -7.1619 127a 2.0838 1.96

168 singlet∆E (eV): 8.00Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.5897 99a -2.0162 1.57
86a -10.4834 100a -1.6578 5.47
90a -8.7611 104a -0.0611 1.43
92a -7.6975 110a 0.6921 1.96
92a -7.6975 111a 0.6988 4.3
92a -7.6975 112a 0.8033 4.03
92a -7.6975 113a 0.8294 1.9
92a -7.6975 114a 0.9246 28.01
92a -7.6975 115a 0.9858 1.29
92a -7.6975 117a 1.1543 7.45

169 singlet∆E (eV): 8.02Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 1.04
85a -10.5897 100a -1.6578 2.33
86a -10.4834 101a -1.5841 3.45
89a -9.3189 103a -0.3631 2.66
91a -8.5897 105a 0.1047 2.28
92a -7.6975 112a 0.8033 1.09
92a -7.6975 113a 0.8294 4.84
92a -7.6975 118a 1.2824 1.2
93a -7.3719 118a 1.2824 26.77
93a -7.3719 120a 1.4438 1.57

170 singlet∆E (eV): 8.04Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 4.77
85a -10.5897 100a -1.6578 3.99
85a -10.5897 101a -1.5841 1.35
86a -10.4834 100a -1.6578 2.11
86a -10.4834 101a -1.5841 8.75
89a -9.3189 103a -0.3631 27.99
89a -9.3189 105a 0.1047 3.14
90a -8.7611 104a -0.0611 1.16
90a -8.7611 105a 0.1047 1.29
92a -7.6975 111a 0.6988 1.41

171 singlet∆E (eV): 8.04Osc. strength : 2.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5897 105a 0.1047 1.54
92a -7.6975 109a 0.6573 2.35
92a -7.6975 111a 0.6988 3.38
92a -7.6975 113a 0.8294 26.36
92a -7.6975 114a 0.9246 2.43
92a -7.6975 115a 0.9858 2.35
92a -7.6975 116a 0.9979 1.94
92a -7.6975 117a 1.1543 1.84
92a -7.6975 118a 1.2824 1.53
93a -7.3719 118a 1.2824 6.93

172 singlet∆E (eV): 8.05Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.3189 103a -0.3631 12.28
89a -9.3189 105a 0.1047 1.08
90a -8.7611 104a -0.0611 6.98
90a -8.7611 105a 0.1047 2.34
90a -8.7611 106a 0.1757 1.59
91a -8.5897 106a 0.1757 1.18
92a -7.6975 109a 0.6573 2.58
92a -7.6975 111a 0.6988 1.83
92a -7.6975 112a 0.8033 7.37
92a -7.6975 113a 0.8294 16.42

173 singlet∆E (eV): 8.05Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.3189 103a -0.3631 8.72
90a -8.7611 104a -0.0611 1.98
90a -8.7611 105a 0.1047 1.15
92a -7.6975 113a 0.8294 2.85
92a -7.6975 114a 0.9246 2.78
93a -7.3719 118a 1.2824 5.06
93a -7.3719 119a 1.4149 1.95
94a -7.1806 115a 0.9858 1.18
94a -7.1806 118a 1.2824 4.61
94a -7.1806 119a 1.4149 24.72

174 singlet∆E (eV): 8.06Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 1.2
89a -9.3189 103a -0.3631 6.27
90a -8.7611 104a -0.0611 14.21
90a -8.7611 105a 0.1047 5.09
90a -8.7611 106a 0.1757 3.47
91a -8.5897 105a 0.1047 5.97
91a -8.5897 106a 0.1757 17.27
92a -7.6975 111a 0.6988 1.44
92a -7.6975 113a 0.8294 9.36
95a -7.1619 122a 1.6320 5.91

175 singlet∆E (eV): 8.06Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 1.5
84a -11.0039 99a -2.0162 2.68
86a -10.4834 100a -1.6578 1.14
89a -9.3189 103a -0.3631 19.45
89a -9.3189 105a 0.1047 1.65
90a -8.7611 105a 0.1047 3.8
91a -8.5897 105a 0.1047 3.16
91a -8.5897 108a 0.4762 1.41
92a -7.6975 110a 0.6921 1.19
92a -7.6975 112a 0.8033 4.31

176 singlet∆E (eV): 8.07Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7611 105a 0.1047 1.05
90a -8.7611 107a 0.3607 1.01
91a -8.5897 105a 0.1047 1.61
91a -8.5897 106a 0.1757 3.76
91a -8.5897 107a 0.3607 3.92
92a -7.6975 112a 0.8033 6.85
92a -7.6975 115a 0.9858 1.45
92a -7.6975 117a 1.1543 1.71
93a -7.3719 119a 1.4149 1.1
93a -7.3719 120a 1.4438 2.17

177 singlet∆E (eV): 8.08Osc. strength : 9.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 2.97
86a -10.4834 100a -1.6578 1.47
89a -9.3189 103a -0.3631 1
90a -8.7611 105a 0.1047 1.55
90a -8.7611 106a 0.1757 1.86
91a -8.5897 106a 0.1757 1.68
92a -7.6975 112a 0.8033 2.03
92a -7.6975 114a 0.9246 1.4
92a -7.6975 115a 0.9858 1.7
92a -7.6975 116a 0.9979 5.38

178 singlet∆E (eV): 8.09Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 2.33
91a -8.5897 106a 0.1757 1.31
93a -7.3719 118a 1.2824 1.28
93a -7.3719 119a 1.4149 1.39
94a -7.1806 116a 0.9979 2.56
94a -7.1806 119a 1.4149 1.31
94a -7.1806 120a 1.4438 11.42
94a -7.1806 121a 1.6044 6.25
94a -7.1806 122a 1.6320 4.31
94a -7.1806 124a 1.8324 4.65

179 singlet∆E (eV): 8.09Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 1.13
92a -7.6975 112a 0.8033 1.77
93a -7.3719 118a 1.2824 1.11
94a -7.1806 114a 0.9246 1.1
94a -7.1806 116a 0.9979 1.29
94a -7.1806 119a 1.4149 2
94a -7.1806 120a 1.4438 8.75
94a -7.1806 121a 1.6044 1.5
94a -7.1806 122a 1.6320 12.51
94a -7.1806 123a 1.6664 1.19

180 singlet∆E (eV): 8.09Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 9.61
90a -8.7611 104a -0.0611 2.6
90a -8.7611 105a 0.1047 9.59
90a -8.7611 106a 0.1757 14.32
90a -8.7611 107a 0.3607 1.94
91a -8.5897 105a 0.1047 1.51
91a -8.5897 106a 0.1757 4.17
91a -8.5897 107a 0.3607 14.66
91a -8.5897 108a 0.4762 1.4
92a -7.6975 112a 0.8033 1.29

181 singlet∆E (eV): 8.10Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 2.64
83a -11.0969 99a -2.0162 1.19
85a -10.5897 100a -1.6578 1.93
86a -10.4834 101a -1.5841 1.58
90a -8.7611 106a 0.1757 1.21
93a -7.3719 118a 1.2824 7.19
93a -7.3719 120a 1.4438 1.82
93a -7.3719 122a 1.6320 1.86
94a -7.1806 122a 1.6320 2.57
95a -7.1619 118a 1.2824 3.78

182 singlet∆E (eV): 8.10Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 1.46
91a -8.5897 106a 0.1757 2.23
92a -7.6975 111a 0.6988 1.71
92a -7.6975 112a 0.8033 15.96
92a -7.6975 114a 0.9246 3.46
92a -7.6975 115a 0.9858 21.78
92a -7.6975 116a 0.9979 2.54
92a -7.6975 117a 1.1543 4.72
92a -7.6975 118a 1.2824 5.28
92a -7.6975 120a 1.4438 1.97

183 singlet∆E (eV): 8.10Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6435 98a -2.3256 1.22
82a -11.3422 98a -2.3256 3.57
84a -11.0039 99a -2.0162 18.06
93a -7.3719 119a 1.4149 10.64
93a -7.3719 122a 1.6320 1.22
94a -7.1806 119a 1.4149 1.2
94a -7.1806 122a 1.6320 1.34
95a -7.1619 118a 1.2824 3.04
95a -7.1619 121a 1.6044 2.7
95a -7.1619 122a 1.6320 1.97

184 singlet∆E (eV): 8.11Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 4.74
93a -7.3719 119a 1.4149 6.43
93a -7.3719 121a 1.6044 1.78
95a -7.1619 120a 1.4438 1.01
95a -7.1619 123a 1.6664 5.55
95a -7.1619 124a 1.8324 3.17
95a -7.1619 125a 1.8566 4.76
95a -7.1619 126a 1.9388 1.95
95a -7.1619 128a 2.1094 1.22
96a -7.1427 114a 0.9246 2.92

185 singlet∆E (eV): 8.13Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.0039 99a -2.0162 15.07
86a -10.4834 100a -1.6578 1.24
90a -8.7611 105a 0.1047 2.7
90a -8.7611 106a 0.1757 2.53
91a -8.5897 107a 0.3607 1.28
92a -7.6975 112a 0.8033 1.75
92a -7.6975 117a 1.1543 1.59
93a -7.3719 118a 1.2824 3.18
93a -7.3719 119a 1.4149 2.42
93a -7.3719 122a 1.6320 1.03

186 singlet∆E (eV): 8.13Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.0969 99a -2.0162 2.14
84a -11.0039 99a -2.0162 11.04
90a -8.7611 105a 0.1047 1.51
90a -8.7611 106a 0.1757 3.63
92a -7.6975 112a 0.8033 1.93
92a -7.6975 117a 1.1543 9.4
92a -7.6975 118a 1.2824 1.47
93a -7.3719 119a 1.4149 1.95
93a -7.3719 121a 1.6044 2.43
94a -7.1806 120a 1.4438 1.09

187 singlet∆E (eV): 8.14Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.6614 98a -2.3256 2.69
80a -11.6614 99a -2.0162 1.69
81a -11.6435 98a -2.3256 1.7
82a -11.3422 98a -2.3256 9.87
83a -11.0969 99a -2.0162 52.5
90a -8.7611 105a 0.1047 1.28
93a -7.3719 119a 1.4149 4.31
93a -7.3719 122a 1.6320 1.4
94a -7.1806 121a 1.6044 1.65
95a -7.1619 120a 1.4438 1.46

188 singlet∆E (eV): 8.15Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 1.02
83a -11.0969 99a -2.0162 1.13
84a -11.0039 99a -2.0162 1.39
85a -10.5897 100a -1.6578 3.39
86a -10.4834 100a -1.6578 12.18
91a -8.5897 106a 0.1757 1.57
92a -7.6975 117a 1.1543 1.94
93a -7.3719 119a 1.4149 17.01
93a -7.3719 120a 1.4438 5.99
93a -7.3719 122a 1.6320 1.44

189 singlet∆E (eV): 8.16Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 2.07
83a -11.0969 99a -2.0162 6.96
84a -11.0039 99a -2.0162 2.16
86a -10.4834 100a -1.6578 2.2
88a -9.4187 103a -0.3631 1.4
90a -8.7611 105a 0.1047 1.93
92a -7.6975 117a 1.1543 1.71
92a -7.6975 118a 1.2824 1.59
93a -7.3719 119a 1.4149 2.9
93a -7.3719 120a 1.4438 1.28

190 singlet∆E (eV): 8.18Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6435 98a -2.3256 1.31
83a -11.0969 99a -2.0162 1.66
85a -10.5897 100a -1.6578 6.28
85a -10.5897 101a -1.5841 3.55
86a -10.4834 100a -1.6578 13.06
86a -10.4834 101a -1.5841 7.33
88a -9.4187 103a -0.3631 1.55
92a -7.6975 117a 1.1543 2.85
92a -7.6975 118a 1.2824 1.05
93a -7.3719 118a 1.2824 2.67

191 singlet∆E (eV): 8.19Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 1.16
85a -10.5897 100a -1.6578 6.77
86a -10.4834 100a -1.6578 1.05
88a -9.4187 103a -0.3631 3.15
92a -7.6975 115a 0.9858 5
92a -7.6975 116a 0.9979 2.12
92a -7.6975 117a 1.1543 5.92
92a -7.6975 118a 1.2824 14.83
92a -7.6975 120a 1.4438 1.92
93a -7.3719 118a 1.2824 2.54

192 singlet∆E (eV): 8.19Osc. strength : 8.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 3.71
88a -9.4187 103a -0.3631 23.16
90a -8.7611 105a 0.1047 19.52
90a -8.7611 106a 0.1757 6.2
90a -8.7611 107a 0.3607 1.23
91a -8.5897 105a 0.1047 2.66
91a -8.5897 106a 0.1757 2.51
91a -8.5897 107a 0.3607 4.04
91a -8.5897 108a 0.4762 1.05
93a -7.3719 118a 1.2824 1.13

193 singlet∆E (eV): 8.20Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.7945 98a -2.3256 1.72
82a -11.3422 98a -2.3256 33.88
83a -11.0969 98a -2.3256 1.38
83a -11.0969 99a -2.0162 10.71
84a -11.0039 99a -2.0162 2.77
85a -10.5897 100a -1.6578 2.18
86a -10.4834 100a -1.6578 2.9
86a -10.4834 101a -1.5841 2.1
90a -8.7611 105a 0.1047 1.39
90a -8.7611 106a 0.1757 1.76

194 singlet∆E (eV): 8.20Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 11.2
83a -11.0969 99a -2.0162 1.72
85a -10.5897 100a -1.6578 2.01
88a -9.4187 103a -0.3631 30.41
88a -9.4187 107a 0.3607 1.09
90a -8.7611 105a 0.1047 10.19
90a -8.7611 106a 0.1757 3.03
90a -8.7611 107a 0.3607 1
91a -8.5897 105a 0.1047 1.91
91a -8.5897 106a 0.1757 2.26

195 singlet∆E (eV): 8.21Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 3.67
85a -10.5897 100a -1.6578 2.87
88a -9.4187 103a -0.3631 12.74
92a -7.6975 117a 1.1543 1.63
92a -7.6975 118a 1.2824 8.72
93a -7.3719 120a 1.4438 6.01
94a -7.1806 126a 1.9388 1.15
95a -7.1619 123a 1.6664 2.11
97a -6.9893 124a 1.8324 3.6
97a -6.9893 126a 1.9388 31.99

196 singlet∆E (eV): 8.23Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.6614 98a -2.3256 2.09
81a -11.6435 98a -2.3256 2.14
81a -11.6435 99a -2.0162 1.25
82a -11.3422 98a -2.3256 3.31
82a -11.3422 99a -2.0162 1.36
85a -10.5897 100a -1.6578 20.41
86a -10.4834 101a -1.5841 10.63
88a -9.4187 103a -0.3631 10.83
91a -8.5897 106a 0.1757 1.17
91a -8.5897 107a 0.3607 2.85

197 singlet∆E (eV): 8.24Osc. strength : 8.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.6614 98a -2.3256 1.5
85a -10.5897 100a -1.6578 5.55
85a -10.5897 101a -1.5841 1.27
86a -10.4834 101a -1.5841 9.87
88a -9.4187 103a -0.3631 1.11
90a -8.7611 106a 0.1757 4.88
91a -8.5897 106a 0.1757 3.5
91a -8.5897 107a 0.3607 8.95
92a -7.6975 118a 1.2824 14.18
93a -7.3719 119a 1.4149 1.98

198 singlet∆E (eV): 8.24Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6435 98a -2.3256 4.09
81a -11.6435 99a -2.0162 1.22
81a -11.6435 101a -1.5841 1.1
85a -10.5897 101a -1.5841 2.34
86a -10.4834 101a -1.5841 2.01
90a -8.7611 105a 0.1047 3.25
91a -8.5897 107a 0.3607 2.4
93a -7.3719 121a 1.6044 1.85
93a -7.3719 122a 1.6320 2.02
94a -7.1806 121a 1.6044 1.41

199 singlet∆E (eV): 8.27Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -11.3422 98a -2.3256 1.42
85a -10.5897 101a -1.5841 2.22
90a -8.7611 105a 0.1047 4.99
90a -8.7611 106a 0.1757 22.98
91a -8.5897 104a -0.0611 1.39
91a -8.5897 106a 0.1757 4.8
91a -8.5897 107a 0.3607 25.61
91a -8.5897 114a 0.9246 1.21
92a -7.6975 118a 1.2824 8.3
93a -7.3719 118a 1.2824 1.26

200 singlet∆E (eV): 8.27Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.6614 98a -2.3256 15.84
80a -11.6614 99a -2.0162 1.98
81a -11.6435 98a -2.3256 3.63
81a -11.6435 99a -2.0162 2.17
85a -10.5897 101a -1.5841 1.96
93a -7.3719 119a 1.4149 1.01
93a -7.3719 122a 1.6320 1.93
94a -7.1806 120a 1.4438 6.74
94a -7.1806 121a 1.6044 6.9
94a -7.1806 123a 1.6664 27.18

Final results

Total Energy -2175.77170832 Eh
Final Single Point Energy -2175.69171015
CPCM Dielectric -0.37775211 Eh
Nuclear Repulsion 2622.52429433 Eh

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