GENERAL INFO

Title: /Principal_dataset/3n 3n-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328591
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H14N6O2S2
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 C16 1.648738
S2 C14 1.649176
N3 H21 1.023928
N3 H31 1.027523
N3 C17 1.440519
N3 H22 1.064207
N4 H23 1.068492
N4 C11 1.438687
N4 H30 1.026454
N4 H24 1.024943
O5 C20 1.232825
O6 C10 1.232427
C7 H25 1.090392
C7 C9 1.508502
C7 C19 1.506791
C7 C8 1.528316
C8 H33 1.090610
C8 H32 1.088023
C8 H34 1.091712
C9 C10 1.447218
C9 C11 1.346839
C10 N12 1.370806
C11 N13 1.354463
N12 H29 1.014299
N12 C14 1.358346
N13 H28 1.015105
N13 C14 1.359526
N15 C16 1.360794
N15 H27 1.014966
N15 C17 1.352219
C16 N18 1.358637
C17 C19 1.348258
N18 H26 1.014623
N18 C20 1.372257
C19 C20 1.443105

Solvation input

CPCM Dielectric -0.39085055Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1663.52728949 Eh
Nuclear Repulsion 1907.97346550 Eh
Electronic Energy -3571.50075499 Eh
One Electron Energy -6026.60280519 Eh
Two Electron Energy 2455.10205020 Eh
Potential Energy -3320.87072800 Eh
Kinetic Energy 1657.34343851 Eh
Virial Ratio 2.00373118

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.96730 -2.77755 1.18975
y -1.66873 0.38196 -1.28677
z 13.63830 -9.14658 4.49171
μ [Debye] 12.25525

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 -61.134368 0.00 0 0.0000
1 singlet -60.995990 3.77 30370 329.273 1.69E-04 1.71E-02 -6.80E-04 -3.92E-02 4.27E-02
2 singlet -60.995625 3.78 30451 328.404 1.11E-04 -3.34E-02 6.28E-03 -7.15E-03 3.47E-02
3 singlet -60.984943 4.07 32795 304.929 2.96E-01 -1.39 8.46E-01 5.48E-01 1.72
4 singlet -60.980221 4.19 33831 295.588 1.33E-02 1.66E-01 -1.07E-01 3.00E-01 3.59E-01
5 singlet -60.978794 4.23 34144 292.877 4.17E-04 6.13E-02 -1.59E-02 2.54E-03 6.34E-02
6 singlet -60.978087 4.25 34300 291.552 3.02E-04 -2.95E-02 -8.67E-03 4.42E-02 5.38E-02
7 singlet -60.972718 4.40 35478 281.868 1.32E-02 2.18E-01 -3.79E-02 2.71E-01 3.50E-01
8 singlet -60.969641 4.48 36153 276.602 8.95E-02 -8.60E-01 -1.99E-02 2.74E-01 9.03E-01
9 singlet -60.965857 4.59 36984 270.392 1.36E-03 9.32E-02 -2.44E-02 -5.31E-02 1.10E-01
10 singlet -60.965098 4.61 37150 269.180 8.94E-04 -8.12E-02 3.47E-02 -1.09E-02 8.89E-02
11 singlet -60.958058 4.80 38695 258.431 5.48E-01 -2.04 3.17E-01 6.35E-01 2.16
12 singlet -60.951037 4.99 40236 248.535 7.38E-02 5.04E-01 -2.23E-01 5.47E-01 7.77E-01
13 singlet -60.947147 5.09 41090 243.370 5.46E-03 1.96E-02 -6.52E-02 1.97E-01 2.09E-01
14 singlet -60.946463 5.11 41240 242.484 3.49E-01 1.80E-01 1.44E-01 -1.65 1.67
15 singlet -60.945737 5.13 41400 241.550 4.17E-03 -1.48E-01 2.39E-03 1.05E-01 1.82E-01
16 singlet -60.945428 5.14 41467 241.155 3.18E-01 1.49 -5.34E-01 4.69E-02 1.59
17 singlet -60.932242 5.50 44361 225.424 6.44E-03 -1.11E-01 -1.84E-01 -3.35E-02 2.18E-01
18 singlet -60.930650 5.54 44711 223.662 7.16E-04 4.29E-02 5.85E-02 -2.62E-03 7.26E-02
19 singlet -60.929947 5.56 44865 222.893 2.57E-03 -6.49E-02 -1.17E-01 3.01E-02 1.37E-01
20 singlet -60.927972 5.62 45299 220.760 4.22E-03 -3.23E-02 -3.61E-02 -1.68E-01 1.75E-01
21 singlet -60.921050 5.80 46818 213.596 9.98E-03 6.27E-02 -7.58E-02 2.45E-01 2.64E-01
22 singlet -60.920307 5.82 46981 212.855 2.41E-02 3.78E-01 -9.85E-02 -1.28E-01 4.11E-01
23 singlet -60.917557 5.90 47584 210.156 1.11E-02 8.16E-02 -2.56E-01 -7.05E-02 2.78E-01
24 singlet -60.917415 5.90 47616 210.018 1.58E-02 1.35E-01 2.27E-01 1.99E-01 3.31E-01
25 singlet -60.917152 5.91 47673 209.764 9.30E-02 3.22E-01 7.33E-01 -1.57E-02 8.01E-01
26 singlet -60.915696 5.95 47993 208.367 3.37E-02 1.40E-01 -8.37E-02 4.52E-01 4.81E-01
27 singlet -60.910079 6.10 49226 203.148 1.57E-03 3.66E-02 -6.47E-02 7.07E-02 1.02E-01
28 singlet -60.909165 6.13 49426 202.324 7.38E-02 4.93E-01 -4.61E-01 -1.89E-01 7.01E-01
29 singlet -60.904606 6.25 50427 198.310 4.76E-02 -1.03E-01 3.67E-01 4.06E-01 5.57E-01
30 singlet -60.903177 6.29 50740 197.083 2.15E-01 -3.71E-01 1.10 2.09E-01 1.18
31 singlet -60.901348 6.34 51142 195.537 6.71E-03 2.03E-01 -1.13E-02 -4.14E-02 2.07E-01
32 singlet -60.900471 6.36 51334 194.804 3.43E-02 -1.38E-01 3.82E-01 2.35E-01 4.69E-01
33 singlet -60.899680 6.39 51508 194.147 2.55E-03 -1.23E-01 -2.03E-02 -2.64E-02 1.27E-01
34 singlet -60.898650 6.41 51734 193.299 1.79E-02 -2.98E-01 1.52E-01 3.95E-02 3.37E-01
35 singlet -60.897938 6.43 51890 192.716 6.90E-02 1.02E-01 -6.25E-01 -1.90E-01 6.62E-01
36 singlet -60.897685 6.44 51946 192.511 3.68E-03 1.22E-01 8.37E-02 -3.50E-02 1.52E-01
37 singlet -60.897065 6.46 52082 192.008 2.06E-01 8.39E-02 -1.08 -3.46E-01 1.14
38 singlet -60.896725 6.47 52156 191.733 1.08E-02 -3.45E-02 1.09E-01 -2.35E-01 2.61E-01
39 singlet -60.896038 6.49 52307 191.180 1.03E-01 2.16E-01 -7.68E-01 -1.26E-01 8.07E-01
40 singlet -60.892462 6.58 53092 188.354 1.35E-02 -4.74E-03 -2.68E-01 -1.06E-01 2.89E-01
41 singlet -60.892204 6.59 53149 188.153 4.46E-02 -2.48E-01 3.98E-01 2.37E-01 5.25E-01
42 singlet -60.891665 6.60 53267 187.736 4.60E-02 1.62E-01 -5.02E-01 -7.79E-02 5.33E-01
43 singlet -60.889277 6.67 53791 185.906 6.36E-03 2.24E-02 1.95E-01 8.73E-03 1.97E-01
44 singlet -60.889026 6.68 53846 185.716 2.15E-03 7.08E-02 1.44E-02 -8.90E-02 1.14E-01
45 singlet -60.888851 6.68 53885 185.584 5.77E-03 -7.96E-02 1.69E-01 -8.21E-03 1.87E-01
46 singlet -60.887902 6.71 54093 184.869 2.07E-02 -1.07E-01 4.03E-02 -3.36E-01 3.55E-01
47 singlet -60.885722 6.77 54571 183.249 1.71E-02 2.29E-01 -1.21E-01 -1.88E-01 3.21E-01
48 singlet -60.885009 6.79 54728 182.725 5.10E-03 1.19E-01 -1.14E-01 5.76E-02 1.75E-01
49 singlet -60.884544 6.80 54830 182.384 2.71E-03 -7.02E-02 -1.04E-01 2.07E-02 1.27E-01
50 singlet -60.884277 6.81 54888 182.190 3.39E-03 1.07E-01 -3.09E-02 8.83E-02 1.42E-01
51 singlet -60.880144 6.92 55796 179.228 2.21E-03 9.09E-02 -1.58E-02 -6.75E-02 1.14E-01
52 singlet -60.878797 6.95 56091 178.283 1.42E-03 -8.85E-02 -5.53E-03 -2.21E-02 9.14E-02
53 singlet -60.878549 6.96 56146 178.110 3.58E-03 -1.15E-01 6.56E-02 5.89E-02 1.44E-01
54 singlet -60.877969 6.98 56273 177.707 8.36E-03 1.64E-01 -1.43E-01 -3.67E-02 2.21E-01
55 singlet -60.877428 6.99 56392 177.333 8.86E-03 -1.54E-01 1.19E-01 -1.17E-01 2.27E-01
56 singlet -60.876505 7.02 56594 176.698 7.40E-03 -1.08E-01 9.80E-02 1.47E-01 2.07E-01
57 singlet -60.875744 7.04 56761 176.178 1.36E-03 4.39E-02 7.56E-02 -1.59E-02 8.89E-02
58 singlet -60.875328 7.05 56853 175.895 1.46E-03 -3.80E-02 3.28E-02 7.71E-02 9.20E-02
59 singlet -60.871711 7.15 57646 173.474 3.74E-03 -5.36E-03 -1.24E-01 -7.66E-02 1.46E-01
60 singlet -60.871402 7.16 57714 173.270 2.26E-03 -9.82E-02 -4.87E-02 2.96E-02 1.13E-01
61 singlet -60.870785 7.17 57850 172.864 4.74E-03 4.26E-02 1.43E-01 -6.77E-02 1.64E-01
62 singlet -60.870051 7.19 58011 172.384 1.51E-02 -2.18E-01 1.76E-02 -1.94E-01 2.93E-01
63 singlet -60.869549 7.21 58121 172.057 3.38E-02 -6.38E-02 8.43E-02 -4.25E-01 4.38E-01
64 singlet -60.868419 7.24 58369 171.326 6.17E-03 -1.43E-01 -8.77E-03 -1.19E-01 1.86E-01
65 singlet -60.868158 7.24 58426 171.158 1.01E-02 2.17E-01 5.78E-02 -7.95E-02 2.38E-01
66 singlet -60.867427 7.26 58587 170.689 1.14E-02 1.59E-01 1.89E-01 -5.32E-02 2.53E-01
67 singlet -60.867001 7.28 58680 170.417 8.49E-03 1.90E-01 -5.85E-02 -9.02E-02 2.18E-01
68 singlet -60.866677 7.28 58751 170.211 1.09E-03 -6.15E-02 4.66E-02 1.41E-02 7.84E-02
69 singlet -60.866671 7.28 58752 170.207 2.77E-03 -7.18E-02 8.08E-02 -6.18E-02 1.24E-01
70 singlet -60.865698 7.31 58966 169.591 8.01E-04 4.15E-02 -1.82E-02 -4.91E-02 6.68E-02
71 singlet -60.865283 7.32 59057 169.329 9.40E-03 1.39E-01 1.81E-01 -1.47E-02 2.28E-01
72 singlet -60.862726 7.39 59618 167.736 7.18E-03 -5.12E-02 -1.92E-01 -7.47E-03 1.99E-01
73 singlet -60.862527 7.40 59662 167.612 3.47E-02 9.47E-02 4.27E-01 -2.19E-03 4.38E-01
74 singlet -60.860651 7.45 60074 166.464 3.10E-02 2.42E-01 2.89E-01 1.66E-01 4.12E-01
75 singlet -60.860074 7.46 60200 166.113 2.87E-02 3.47E-02 3.88E-01 7.08E-02 3.96E-01
76 singlet -60.859882 7.47 60243 165.997 1.95E-02 -2.32E-01 -2.26E-01 4.02E-02 3.26E-01
77 singlet -60.859782 7.47 60264 165.937 8.46E-03 -7.20E-04 -1.62E-01 1.40E-01 2.15E-01
78 singlet -60.859484 7.48 60330 165.757 2.38E-02 1.68E-01 -2.75E-01 -1.62E-01 3.61E-01
79 singlet -60.857505 7.53 60764 164.572 4.25E-04 -4.72E-02 5.91E-03 -6.36E-03 4.80E-02
80 singlet -60.857224 7.54 60826 164.405 1.47E-03 -7.36E-02 2.89E-03 5.05E-02 8.93E-02
81 singlet -60.856029 7.57 61088 163.700 8.38E-04 4.78E-02 -2.91E-02 3.71E-02 6.72E-02
82 singlet -60.855931 7.58 61110 163.642 5.86E-04 -2.20E-04 1.63E-02 -5.37E-02 5.62E-02
83 singlet -60.855032 7.60 61307 163.115 1.64E-02 2.89E-03 -1.35E-01 2.64E-01 2.97E-01
84 singlet -60.854573 7.61 61408 162.848 1.46E-02 -2.62E-01 9.48E-02 -1.97E-02 2.80E-01
85 singlet -60.853214 7.65 61706 162.061 6.47E-02 4.39E-01 3.42E-01 -1.87E-01 5.87E-01
86 singlet -60.852540 7.67 61854 161.673 5.05E-03 1.11E-01 -1.08E-01 -5.21E-02 1.63E-01
87 singlet -60.851884 7.69 61998 161.297 1.47E-02 -9.62E-02 -2.62E-01 2.90E-03 2.79E-01
88 singlet -60.851725 7.69 62033 161.207 1.13E-02 -1.60E-02 1.85E-01 1.59E-01 2.45E-01
89 singlet -60.851297 7.70 62127 160.963 7.89E-03 -1.72E-01 -1.07E-01 -2.19E-02 2.04E-01
90 singlet -60.851072 7.71 62176 160.835 9.32E-03 -7.59E-02 -9.30E-02 -1.86E-01 2.22E-01
91 singlet -60.850101 7.74 62389 160.286 1.20E-02 9.35E-02 2.34E-01 -7.68E-03 2.52E-01
92 singlet -60.848803 7.77 62674 159.558 7.13E-02 -4.06E-01 1.33E-01 -4.38E-01 6.12E-01
93 singlet -60.847792 7.80 62896 158.995 3.14E-02 2.73E-01 -1.23E-01 -2.72E-01 4.05E-01
94 singlet -60.847637 7.80 62930 158.908 1.01E-01 4.79E-01 -4.94E-01 -2.35E-01 7.28E-01
95 singlet -60.847099 7.82 63048 158.611 1.43E-02 1.64E-01 -1.99E-01 -8.95E-02 2.73E-01
96 singlet -60.846884 7.82 63095 158.492 1.09E-02 -1.93E-01 -1.36E-01 3.40E-02 2.39E-01
97 singlet -60.846125 7.84 63262 158.075 1.96E-02 1.80E-01 -2.12E-01 -1.56E-01 3.19E-01
98 singlet -60.845536 7.86 63391 157.752 2.35E-02 -2.86E-01 8.22E-02 1.83E-01 3.50E-01
99 singlet -60.845360 7.86 63430 157.657 3.45E-02 -7.23E-02 4.15E-01 3.41E-02 4.23E-01
100 singlet -60.844822 7.88 63548 157.364 1.38E-02 2.27E-01 -1.39E-01 -1.89E-02 2.67E-01
101 singlet -60.844531 7.89 63612 157.206 2.44E-02 1.78E-01 3.00E-01 6.53E-02 3.55E-01
102 singlet -60.844183 7.90 63688 157.017 3.53E-02 1.83E-01 -3.85E-01 -1.27E-02 4.27E-01
103 singlet -60.844100 7.90 63706 156.972 1.98E-02 -4.81E-02 -2.77E-01 -1.52E-01 3.20E-01
104 singlet -60.842814 7.93 63989 156.280 8.03E-03 -1.32E-01 9.33E-02 1.22E-01 2.03E-01
105 singlet -60.842496 7.94 64058 156.110 1.82E-02 -1.20E-01 3.70E-02 2.79E-01 3.06E-01
106 singlet -60.842181 7.95 64127 155.941 9.58E-04 3.70E-02 5.95E-02 3.40E-04 7.01E-02
107 singlet -60.841784 7.96 64214 155.730 1.46E-02 -7.94E-02 -2.53E-01 -7.01E-02 2.74E-01
108 singlet -60.841354 7.97 64309 155.501 7.17E-03 1.81E-01 5.67E-02 -2.53E-02 1.91E-01
109 singlet -60.841268 7.98 64328 155.456 1.71E-02 2.95E-01 1.88E-02 -5.55E-03 2.96E-01
110 singlet -60.841096 7.98 64366 155.364 1.77E-02 -2.27E-01 5.22E-02 -1.91E-01 3.01E-01
111 singlet -60.840490 8.00 64499 155.044 8.88E-02 -8.63E-02 6.47E-01 1.63E-01 6.73E-01
112 singlet -60.840127 8.01 64578 154.853 1.18E-01 7.05E-01 -2.75E-01 -1.78E-01 7.78E-01
113 singlet -60.839314 8.03 64757 154.426 5.83E-03 -3.46E-02 -4.32E-02 1.63E-01 1.72E-01
114 singlet -60.839070 8.04 64810 154.298 3.51E-02 1.00E-01 -3.03E-01 -2.76E-01 4.22E-01
115 singlet -60.838721 8.04 64887 154.116 1.05E-03 -1.09E-02 -2.28E-03 7.24E-02 7.32E-02
116 singlet -60.837971 8.07 65051 153.726 2.77E-03 -1.93E-02 -8.95E-02 7.52E-02 1.18E-01
117 singlet -60.837862 8.07 65075 153.670 3.89E-02 3.12E-01 -2.37E-01 -2.08E-01 4.44E-01
118 singlet -60.837253 8.08 65209 153.355 2.41E-02 -2.79E-01 1.26E-01 1.67E-01 3.49E-01
119 singlet -60.836715 8.10 65327 153.078 2.85E-02 -2.80E-01 1.09E-01 -2.30E-01 3.79E-01
120 singlet -60.836017 8.12 65480 152.719 1.33E-03 -2.07E-02 -4.01E-02 6.84E-02 8.20E-02
121 singlet -60.834607 8.16 65790 152.001 2.42E-02 2.37E-01 -2.15E-01 -1.35E-01 3.48E-01
122 singlet -60.834464 8.16 65821 151.929 7.65E-02 4.10E-01 -4.17E-01 -1.99E-01 6.18E-01
123 singlet -60.833903 8.18 65944 151.645 3.84E-02 8.35E-02 -2.52E-01 -3.47E-01 4.38E-01
124 singlet -60.832005 8.23 66361 150.693 3.68E-02 -1.24E-02 1.68E-02 4.27E-01 4.27E-01
125 singlet -60.831810 8.23 66404 150.596 1.39E-02 -2.22E-01 1.34E-01 -3.94E-02 2.62E-01
126 singlet -60.831271 8.25 66522 150.328 6.71E-03 1.01E-01 -1.12E-01 -1.02E-01 1.82E-01
127 singlet -60.830782 8.26 66629 150.086 2.29E-02 4.60E-04 -3.36E-01 -4.00E-04 3.36E-01
128 singlet -60.830428 8.27 66707 149.911 7.12E-03 -8.14E-02 1.51E-01 -7.40E-02 1.87E-01
129 singlet -60.830183 8.28 66761 149.790 4.11E-02 2.65E-01 -3.17E-01 -1.77E-01 4.50E-01
130 singlet -60.829568 8.29 66896 149.488 1.42E-02 1.17E-01 -2.37E-01 -1.64E-02 2.64E-01
131 singlet -60.828514 8.32 67127 148.973 4.06E-03 -4.12E-02 4.01E-02 1.28E-01 1.41E-01
132 singlet -60.827805 8.34 67283 148.628 4.20E-02 2.37E-01 -2.55E-01 -2.89E-01 4.53E-01
133 singlet -60.827389 8.35 67374 148.427 4.37E-03 3.47E-02 -6.87E-03 -1.41E-01 1.46E-01
134 singlet -60.827080 8.36 67442 148.278 1.04E-03 -6.54E-02 1.25E-03 2.83E-02 7.13E-02
135 singlet -60.826372 8.38 67597 147.937 2.31E-02 -2.25E-01 2.38E-01 6.78E-02 3.35E-01
136 singlet -60.826015 8.39 67675 147.766 1.59E-03 1.28E-02 -2.42E-02 8.36E-02 8.79E-02
137 singlet -60.825799 8.40 67723 147.662 3.72E-03 -4.82E-02 4.98E-03 1.25E-01 1.34E-01
138 singlet -60.825178 8.41 67859 147.366 6.08E-03 -1.22E-01 4.71E-02 1.11E-01 1.71E-01
139 singlet -60.824859 8.42 67929 147.214 1.19E-02 -1.06E-01 -1.51E-01 -1.53E-01 2.40E-01
140 singlet -60.824810 8.42 67940 147.191 2.56E-02 3.00E-01 1.60E-01 -9.10E-02 3.52E-01
141 singlet -60.824361 8.44 68038 146.977 9.84E-03 6.51E-02 -1.54E-01 -1.40E-01 2.18E-01
142 singlet -60.824106 8.44 68094 146.857 1.57E-02 5.37E-02 -3.07E-02 -2.69E-01 2.76E-01
143 singlet -60.823893 8.45 68141 146.756 1.03E-02 -5.10E-04 -2.23E-01 -3.48E-03 2.23E-01
144 singlet -60.823465 8.46 68235 146.554 2.96E-02 3.54E-01 7.42E-02 -1.08E-01 3.78E-01
145 singlet -60.823257 8.47 68281 146.455 1.33E-02 -1.50E-01 -1.93E-01 6.30E-02 2.53E-01
146 singlet -60.822772 8.48 68387 146.228 2.83E-02 3.38E-01 1.34E-01 5.84E-02 3.69E-01
147 singlet -60.822693 8.48 68404 146.191 1.78E-02 -1.28E-01 -2.12E-01 -1.56E-01 2.93E-01
148 singlet -60.822374 8.49 68475 146.041 1.27E-02 5.08E-02 -4.54E-02 -2.38E-01 2.47E-01
149 singlet -60.821923 8.50 68574 145.830 5.85E-03 -3.84E-02 -1.54E-01 5.38E-02 1.67E-01
150 singlet -60.821645 8.51 68635 145.701 5.50E-02 2.73E-01 -4.02E-01 1.65E-01 5.13E-01
151 singlet -60.821325 8.52 68705 145.552 5.37E-03 -6.77E-02 1.47E-03 -1.45E-01 1.60E-01
152 singlet -60.821083 8.52 68758 145.439 3.82E-02 -2.12E-01 -3.66E-01 6.23E-02 4.28E-01
153 singlet -60.820777 8.53 68825 145.298 1.01E-03 3.85E-02 5.63E-02 1.37E-02 6.97E-02
154 singlet -60.820543 8.54 68876 145.189 3.70E-02 1.55E-01 3.90E-01 1.14E-02 4.20E-01
155 singlet -60.820481 8.54 68890 145.160 1.80E-02 1.57E-01 2.43E-01 4.92E-02 2.93E-01
156 singlet -60.819996 8.55 68996 144.937 4.76E-04 1.47E-02 4.09E-02 -1.94E-02 4.76E-02
157 singlet -60.819675 8.56 69067 144.789 1.87E-03 -2.24E-02 9.18E-02 -4.30E-03 9.46E-02
158 singlet -60.818648 8.59 69292 144.318 2.62E-03 -5.20E-02 9.80E-02 -1.22E-02 1.11E-01
159 singlet -60.818171 8.60 69397 144.100 1.12E-02 -1.44E-01 6.30E-04 1.80E-01 2.31E-01
160 singlet -60.817946 8.61 69446 143.997 3.69E-03 9.69E-02 7.84E-02 -4.41E-02 1.32E-01
161 singlet -60.817423 8.62 69561 143.760 4.63E-03 9.10E-02 -1.15E-01 -1.50E-02 1.48E-01
162 singlet -60.816991 8.64 69656 143.564 8.47E-03 1.86E-01 4.95E-02 -5.42E-02 2.00E-01
163 singlet -60.816413 8.65 69783 143.303 1.32E-02 -4.46E-02 1.85E-01 1.60E-01 2.49E-01
164 singlet -60.816210 8.66 69827 143.212 3.63E-04 1.20E-02 2.96E-02 2.62E-02 4.13E-02
165 singlet -60.816050 8.66 69862 143.140 1.37E-02 2.35E-01 -1.26E-02 9.65E-02 2.54E-01
166 singlet -60.815750 8.67 69928 143.005 1.38E-02 -1.62E-01 1.96E-01 1.44E-02 2.55E-01
167 singlet -60.815605 8.67 69960 142.940 2.70E-03 1.12E-01 -1.27E-02 8.00E-05 1.12E-01
168 singlet -60.815264 8.68 70035 142.787 3.53E-04 2.04E-02 1.46E-02 3.21E-02 4.07E-02
169 singlet -60.814813 8.70 70134 142.586 2.21E-03 5.13E-02 -8.79E-02 2.19E-03 1.01E-01
170 singlet -60.814585 8.70 70184 142.484 1.43E-03 -3.66E-02 -7.14E-02 -1.72E-02 8.20E-02
171 singlet -60.814319 8.71 70242 142.366 5.25E-02 -4.30E-01 1.35E-01 2.06E-01 4.96E-01
172 singlet -60.814178 8.71 70273 142.303 4.51E-03 7.87E-02 -1.72E-02 -1.21E-01 1.45E-01
173 singlet -60.813537 8.73 70414 142.019 1.09E-02 1.44E-01 -1.64E-01 -5.87E-02 2.26E-01
174 singlet -60.813000 8.74 70532 141.781 1.07E-02 -8.81E-02 -1.88E-01 -8.13E-02 2.23E-01
175 singlet -60.812383 8.76 70667 141.510 2.08E-02 -1.34E-02 2.42E-01 -1.95E-01 3.11E-01
176 singlet -60.811965 8.77 70759 141.326 4.32E-03 4.08E-02 -1.33E-01 2.37E-02 1.41E-01
177 singlet -60.811436 8.79 70875 141.095 9.87E-03 -1.42E-01 1.15E-01 1.11E-01 2.14E-01
178 singlet -60.811060 8.80 70958 140.930 1.56E-02 -1.82E-01 6.62E-02 -1.86E-01 2.69E-01
179 singlet -60.810420 8.81 71098 140.652 7.10E-03 -1.13E-01 1.22E-01 -7.12E-02 1.81E-01
180 singlet -60.810253 8.82 71135 140.580 1.47E-02 2.50E-01 -7.44E-02 -1.37E-02 2.61E-01
181 singlet -60.810002 8.83 71190 140.471 5.63E-03 -4.95E-02 -1.46E-01 -4.75E-02 1.61E-01
182 singlet -60.809473 8.84 71306 140.242 3.59E-03 9.91E-02 -2.48E-02 -7.83E-02 1.28E-01
183 singlet -60.808914 8.86 71429 140.002 1.35E-02 6.37E-02 -1.94E-03 2.41E-01 2.5E-01
184 singlet -60.808607 8.86 71496 139.870 7.56E-03 1.47E-01 2.67E-02 -1.10E-01 1.86E-01
185 singlet -60.807555 8.89 71727 139.419 7.70E-03 -4.19E-02 -6.46E-02 1.71E-01 1.88E-01
186 singlet -60.806777 8.91 71898 139.088 6.38E-04 -6.98E-03 4.80E-02 -2.37E-02 5.41E-02
187 singlet -60.806439 8.92 71972 138.944 3.33E-03 -1.13E-01 -3.93E-02 2.80E-02 1.23E-01
188 singlet -60.805911 8.94 72088 138.721 2.03E-02 1.19E-01 1.13E-01 -2.56E-01 3.05E-01
189 singlet -60.805733 8.94 72127 138.646 1.86E-02 -1.15E-01 -2.54E-01 8.23E-02 2.91E-01
190 singlet -60.805151 8.96 72254 138.401 1.31E-02 1.56E-01 1.55E-01 -1.08E-01 2.45E-01
191 singlet -60.804606 8.97 72374 138.173 2.71E-02 3.24E-01 -6.35E-02 1.20E-01 3.51E-01
192 singlet -60.804375 8.98 72425 138.075 2.12E-02 2.88E-01 -6.10E-02 9.84E-02 3.10E-01
193 singlet -60.804021 8.99 72503 137.928 5.45E-04 -2.35E-02 4.22E-02 -1.18E-02 4.96E-02
194 singlet -60.803590 9.00 72597 137.748 2.30E-03 3.38E-02 -4.59E-02 8.48E-02 1.02E-01
195 singlet -60.803148 9.01 72694 137.564 1.09E-02 -1.30E-01 -1.75E-01 4.36E-02 2.23E-01
196 singlet -60.802946 9.02 72738 137.480 3.52E-03 -3.58E-02 -4.33E-02 -1.13E-01 1.26E-01
197 singlet -60.802737 9.02 72784 137.394 3.36E-04 -1.33E-02 -6.98E-03 -3.59E-02 3.89E-02
198 singlet -60.802518 9.03 72832 137.303 1.13E-02 5.31E-02 8.32E-02 -2.04E-01 2.26E-01
199 singlet -60.802144 9.04 72914 137.148 7.92E-02 5.65E-01 1.95E-01 -1.69E-02 5.98E-01
200 singlet -60.801484 9.06 73059 136.876 3.08E-03 -3.19E-02 -1.09E-01 2.96E-02 1.17E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.77Osc. strength : 1.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 81a -2.1894 31.53
78a -7.1215 82a -1.9295 6.64
78a -7.1215 83a -1.5736 14.26
78a -7.1215 84a -1.4994 15.52
79a -7.1065 81a -2.1894 23.3
79a -7.1065 83a -1.5736 6.91

2 singlet∆E (eV): 3.78Osc. strength : 1.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 81a -2.1894 22.18
78a -7.1215 83a -1.5736 4.54
78a -7.1215 84a -1.4994 2.61
79a -7.1065 81a -2.1894 30.58
79a -7.1065 82a -1.9295 8.81
79a -7.1065 83a -1.5736 3.08
79a -7.1065 84a -1.4994 26.68

3 singlet∆E (eV): 4.07Osc. strength : 2.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 82a -1.9295 7.26
80a -7.0015 81a -2.1894 86.42
80a -7.0015 83a -1.5736 2.3

4 singlet∆E (eV): 4.19Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 81a -2.1894 31.37
77a -7.2332 83a -1.5736 5.18
80a -7.0015 82a -1.9295 57.8
80a -7.0015 84a -1.4994 2.12

5 singlet∆E (eV): 4.23Osc. strength : 4.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 81a -2.1894 13.02
78a -7.1215 82a -1.9295 21.13
78a -7.1215 83a -1.5736 34.07
78a -7.1215 84a -1.4994 8.46
79a -7.1065 81a -2.1894 3.69
79a -7.1065 82a -1.9295 6.58
79a -7.1065 83a -1.5736 9.49
79a -7.1065 84a -1.4994 2.29

6 singlet∆E (eV): 4.25Osc. strength : 3.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 81a -2.1894 2.39
78a -7.1215 82a -1.9295 6.19
78a -7.1215 83a -1.5736 4.19
78a -7.1215 84a -1.4994 6.7
79a -7.1065 81a -2.1894 10.18
79a -7.1065 82a -1.9295 26.13
79a -7.1065 83a -1.5736 17.91
79a -7.1065 84a -1.4994 25.3

7 singlet∆E (eV): 4.40Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 81a -2.1894 56.99
77a -7.2332 82a -1.9295 1.51
77a -7.2332 83a -1.5736 1.37
80a -7.0015 82a -1.9295 36.64

8 singlet∆E (eV): 4.48Osc. strength : 8.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 81a -2.1894 1.11
77a -7.2332 81a -2.1894 1.33
77a -7.2332 82a -1.9295 81.07
80a -7.0015 81a -2.1894 8.73
80a -7.0015 83a -1.5736 4.12

9 singlet∆E (eV): 4.59Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 81a -2.1894 9.68
78a -7.1215 82a -1.9295 8.64
78a -7.1215 83a -1.5736 1.08
79a -7.1065 81a -2.1894 23.6
79a -7.1065 82a -1.9295 48.2
79a -7.1065 83a -1.5736 1.99
79a -7.1065 84a -1.4994 5.44

10 singlet∆E (eV): 4.61Osc. strength : 8.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 81a -2.1894 19.53
78a -7.1215 82a -1.9295 55.58
78a -7.1215 83a -1.5736 4.38
78a -7.1215 84a -1.4994 1.82
79a -7.1065 81a -2.1894 7.34
79a -7.1065 82a -1.9295 9.03
79a -7.1065 83a -1.5736 1.41

11 singlet∆E (eV): 4.80Osc. strength : 5.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 82a -1.9295 6.99
80a -7.0015 83a -1.5736 84.87
80a -7.0015 84a -1.4994 1.78

12 singlet∆E (eV): 4.99Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 83a -1.5736 18.93
80a -7.0015 83a -1.5736 2.09
80a -7.0015 84a -1.4994 76.37

13 singlet∆E (eV): 5.09Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 83a -1.5736 1.19
78a -7.1215 83a -1.5736 13.94
78a -7.1215 84a -1.4994 7.19
79a -7.1065 83a -1.5736 52.44
79a -7.1065 84a -1.4994 23.29

14 singlet∆E (eV): 5.11Osc. strength : 3.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 81a -2.1894 5.57
77a -7.2332 83a -1.5736 65.98
77a -7.2332 84a -1.4994 3.71
80a -7.0015 82a -1.9295 1.5
80a -7.0015 84a -1.4994 14.25

15 singlet∆E (eV): 5.13Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 83a -1.5736 21.9
78a -7.1215 84a -1.4994 55.57
79a -7.1065 83a -1.5736 5.24
79a -7.1065 84a -1.4994 14.83

16 singlet∆E (eV): 5.14Osc. strength : 3.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 81a -2.1894 1.83
77a -7.2332 83a -1.5736 2.74
77a -7.2332 84a -1.4994 87.29
80a -7.0015 83a -1.5736 2.18

17 singlet∆E (eV): 5.50Osc. strength : 6.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 81a -2.1894 7.04
73a -9.2407 83a -1.5736 2.29
74a -9.2079 81a -2.1894 9.62
74a -9.2079 82a -1.9295 17.25
74a -9.2079 83a -1.5736 3.01
76a -8.4795 81a -2.1894 52.35
77a -7.2332 84a -1.4994 1.48

18 singlet∆E (eV): 5.54Osc. strength : 7.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 81a -2.1894 3.93
73a -9.2407 82a -1.9295 36.37
73a -9.2407 84a -1.4994 2.98
74a -9.2079 81a -2.1894 30.34
74a -9.2079 83a -1.5736 9.61
76a -8.4795 81a -2.1894 8.9
76a -8.4795 82a -1.9295 1.23

19 singlet∆E (eV): 5.56Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 81a -2.1894 23.59
73a -9.2407 82a -1.9295 6.24
73a -9.2407 83a -1.5736 7.66
73a -9.2407 84a -1.4994 1.52
74a -9.2079 81a -2.1894 1.18
74a -9.2079 82a -1.9295 21.07
74a -9.2079 84a -1.4994 1.45
75a -8.6301 81a -2.1894 3.97
76a -8.4795 81a -2.1894 26.7

20 singlet∆E (eV): 5.62Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 81a -2.1894 1.19
75a -8.6301 81a -2.1894 85.44
76a -8.4795 82a -1.9295 6.18

21 singlet∆E (eV): 5.80Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 81a -2.1894 4.04
75a -8.6301 83a -1.5736 2.59
76a -8.4795 82a -1.9295 83.05
76a -8.4795 84a -1.4994 1.44

22 singlet∆E (eV): 5.82Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 86a -0.0468 9.95
77a -7.2332 87a 0.1892 1.63
80a -7.0015 85a -0.3505 84.02
80a -7.0015 88a 0.2338 1.59

23 singlet∆E (eV): 5.90Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 82a -1.9295 75.3
75a -8.6301 84a -1.4994 4.54
76a -8.4795 83a -1.5736 12.48

24 singlet∆E (eV): 5.90Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 86a -0.0468 14.02
78a -7.1215 87a 0.1892 3.82
79a -7.1065 85a -0.3505 56.31
79a -7.1065 86a -0.0468 11.92
79a -7.1065 88a 0.2338 7.89

25 singlet∆E (eV): 5.91Osc. strength : 9.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 83a -1.5736 1.29
78a -7.1215 85a -0.3505 57.91
78a -7.1215 86a -0.0468 5.82
78a -7.1215 87a 0.1892 6.29
78a -7.1215 88a 0.2338 4.56
79a -7.1065 86a -0.0468 14.76
79a -7.1065 87a 0.1892 4.41

26 singlet∆E (eV): 5.95Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 85a -0.3505 50.48
77a -7.2332 88a 0.2338 2.58
80a -7.0015 86a -0.0468 38.05
80a -7.0015 87a 0.1892 4.16

27 singlet∆E (eV): 6.10Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 81a -2.1894 4.66
73a -9.2407 82a -1.9295 18.76
73a -9.2407 84a -1.4994 6.52
74a -9.2079 81a -2.1894 46.6
74a -9.2079 82a -1.9295 3.62
74a -9.2079 83a -1.5736 7.4
75a -8.6301 83a -1.5736 5.89
76a -8.4795 84a -1.4994 3.87

28 singlet∆E (eV): 6.13Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 81a -2.1894 49.12
73a -9.2407 82a -1.9295 1.18
73a -9.2407 83a -1.5736 5.84
73a -9.2407 84a -1.4994 1.98
74a -9.2079 81a -2.1894 3.73
74a -9.2079 82a -1.9295 19.8
74a -9.2079 83a -1.5736 2.22
74a -9.2079 84a -1.4994 6.42
75a -8.6301 84a -1.4994 1.32
76a -8.4795 83a -1.5736 4.7

29 singlet∆E (eV): 6.25Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.2079 81a -2.1894 3.97
75a -8.6301 81a -2.1894 1.62
75a -8.6301 82a -1.9295 1.26
75a -8.6301 83a -1.5736 3.75
75a -8.6301 84a -1.4994 1.06
76a -8.4795 82a -1.9295 1.56
76a -8.4795 83a -1.5736 20.99
76a -8.4795 84a -1.4994 56.09
79a -7.1065 85a -0.3505 1.07

30 singlet∆E (eV): 6.29Osc. strength : 2.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.3870 81a -2.1894 1.13
73a -9.2407 81a -2.1894 4.63
73a -9.2407 82a -1.9295 1.23
75a -8.6301 82a -1.9295 5.16
75a -8.6301 83a -1.5736 5.87
75a -8.6301 84a -1.4994 6.48
76a -8.4795 83a -1.5736 51.05
76a -8.4795 84a -1.4994 15.21

31 singlet∆E (eV): 6.34Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 85a -0.3505 12.38
77a -7.2332 86a -0.0468 17.26
77a -7.2332 87a 0.1892 3.95
77a -7.2332 91a 0.7135 1.05
80a -7.0015 85a -0.3505 8.28
80a -7.0015 86a -0.0468 18.55
80a -7.0015 87a 0.1892 8.05
80a -7.0015 88a 0.2338 20.39
80a -7.0015 90a 0.6760 2.25
80a -7.0015 93a 0.8259 2.06

32 singlet∆E (eV): 6.36Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 82a -1.9295 2.08
74a -9.2079 81a -2.1894 1.88
75a -8.6301 83a -1.5736 68.51
76a -8.4795 84a -1.4994 15.25

33 singlet∆E (eV): 6.39Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 83a -1.5736 1.65
77a -7.2332 85a -0.3505 29.62
77a -7.2332 86a -0.0468 5.76
77a -7.2332 87a 0.1892 5.25
77a -7.2332 88a 0.2338 1.56
77a -7.2332 90a 0.6760 1.37
80a -7.0015 85a -0.3505 1.62
80a -7.0015 86a -0.0468 27.88
80a -7.0015 87a 0.1892 3.87
80a -7.0015 88a 0.2338 12.38

34 singlet∆E (eV): 6.41Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 84a -1.4994 12.67
78a -7.1215 85a -0.3505 14.65
78a -7.1215 86a -0.0468 3.69
78a -7.1215 88a 0.2338 3.14
79a -7.1065 85a -0.3505 22.38
79a -7.1065 86a -0.0468 24.65
79a -7.1065 87a 0.1892 1.58
79a -7.1065 88a 0.2338 6.43
79a -7.1065 90a 0.6760 1.5
79a -7.1065 91a 0.7135 1.46

35 singlet∆E (eV): 6.43Osc. strength : 6.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 81a -2.1894 1.62
73a -9.2407 82a -1.9295 3.24
73a -9.2407 83a -1.5736 2.9
73a -9.2407 84a -1.4994 2.01
74a -9.2079 82a -1.9295 2.95
74a -9.2079 84a -1.4994 1.16
75a -8.6301 82a -1.9295 1.44
75a -8.6301 83a -1.5736 1.11
75a -8.6301 84a -1.4994 26.5
78a -7.1215 85a -0.3505 4.64

36 singlet∆E (eV): 6.44Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 82a -1.9295 5.25
73a -9.2407 83a -1.5736 11.34
73a -9.2407 84a -1.4994 1.73
74a -9.2079 82a -1.9295 26.34
74a -9.2079 83a -1.5736 38.01
74a -9.2079 84a -1.4994 10.08
78a -7.1215 85a -0.3505 1.14

37 singlet∆E (eV): 6.46Osc. strength : 2.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 81a -2.1894 1.04
73a -9.2407 82a -1.9295 5.59
73a -9.2407 83a -1.5736 1.28
73a -9.2407 84a -1.4994 5.05
74a -9.2079 83a -1.5736 3.65
75a -8.6301 82a -1.9295 1.85
75a -8.6301 83a -1.5736 3.5
75a -8.6301 84a -1.4994 16.18
78a -7.1215 85a -0.3505 16.63
78a -7.1215 86a -0.0468 11.74

38 singlet∆E (eV): 6.47Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 85a -0.3505 2.23
77a -7.2332 86a -0.0468 3.43
77a -7.2332 87a 0.1892 1.11
77a -7.2332 88a 0.2338 7.46
77a -7.2332 89a 0.5414 3.33
80a -7.0015 86a -0.0468 4.97
80a -7.0015 87a 0.1892 59.04
80a -7.0015 88a 0.2338 10.09

39 singlet∆E (eV): 6.49Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 82a -1.9295 14.8
73a -9.2407 83a -1.5736 14.98
73a -9.2407 84a -1.4994 24.24
74a -9.2079 82a -1.9295 3.17
74a -9.2079 83a -1.5736 4.66
74a -9.2079 84a -1.4994 5.86
75a -8.6301 82a -1.9295 1.73
75a -8.6301 84a -1.4994 20.11
79a -7.1065 86a -0.0468 2.31

40 singlet∆E (eV): 6.58Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 86a -0.0468 24.98
77a -7.2332 87a 0.1892 5.79
78a -7.1215 86a -0.0468 11.24
78a -7.1215 87a 0.1892 12.19
78a -7.1215 89a 0.5414 5.45
78a -7.1215 92a 0.7757 2.1
79a -7.1065 86a -0.0468 4.9
79a -7.1065 87a 0.1892 7.85
79a -7.1065 92a 0.7757 1.33
80a -7.0015 88a 0.2338 12.57

41 singlet∆E (eV): 6.59Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 86a -0.0468 18.85
77a -7.2332 87a 0.1892 7.6
77a -7.2332 88a 0.2338 1.81
78a -7.1215 86a -0.0468 15.24
78a -7.1215 87a 0.1892 16.98
78a -7.1215 89a 0.5414 2.75
78a -7.1215 92a 0.7757 3.46
79a -7.1065 86a -0.0468 3.18
79a -7.1065 87a 0.1892 3.59
79a -7.1065 89a 0.5414 1.56

42 singlet∆E (eV): 6.60Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 84a -1.4994 1.24
77a -7.2332 87a 0.1892 1.39
78a -7.1215 86a -0.0468 5.03
78a -7.1215 87a 0.1892 6.68
78a -7.1215 88a 0.2338 3.8
78a -7.1215 89a 0.5414 1.85
78a -7.1215 92a 0.7757 2.59
78a -7.1215 93a 0.8259 1.36
79a -7.1065 86a -0.0468 9.32
79a -7.1065 87a 0.1892 17

43 singlet∆E (eV): 6.67Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 86a -0.0468 8.54
77a -7.2332 87a 0.1892 14.33
77a -7.2332 92a 0.7757 7.55
77a -7.2332 93a 0.8259 1.58
78a -7.1215 92a 0.7757 1.27
79a -7.1065 93a 0.8259 3.28
80a -7.0015 85a -0.3505 1.45
80a -7.0015 87a 0.1892 1.61
80a -7.0015 88a 0.2338 9.2
80a -7.0015 89a 0.5414 27.2

44 singlet∆E (eV): 6.68Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 86a -0.0468 3.87
78a -7.1215 87a 0.1892 3.05
78a -7.1215 88a 0.2338 2.84
78a -7.1215 89a 0.5414 2.76
78a -7.1215 90a 0.6760 2.7
78a -7.1215 92a 0.7757 30.84
78a -7.1215 93a 0.8259 17.34
78a -7.1215 94a 0.9013 9.19
79a -7.1065 86a -0.0468 1.27
79a -7.1065 87a 0.1892 1.36

45 singlet∆E (eV): 6.68Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 86a -0.0468 1.79
78a -7.1215 87a 0.1892 1.31
78a -7.1215 88a 0.2338 2.14
78a -7.1215 92a 0.7757 4.72
78a -7.1215 93a 0.8259 6.73
78a -7.1215 94a 0.9013 1.05
79a -7.1065 86a -0.0468 4.32
79a -7.1065 87a 0.1892 3.77
79a -7.1065 88a 0.2338 11.49
79a -7.1065 90a 0.6760 3.16

46 singlet∆E (eV): 6.71Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 88a 0.2338 15.18
77a -7.2332 89a 0.5414 9.19
77a -7.2332 92a 0.7757 2.23
77a -7.2332 93a 0.8259 16.35
80a -7.0015 86a -0.0468 3.73
80a -7.0015 87a 0.1892 2.88
80a -7.0015 91a 0.7135 4.46
80a -7.0015 92a 0.7757 27.65
80a -7.0015 93a 0.8259 1.41
80a -7.0015 94a 0.9013 5.62

47 singlet∆E (eV): 6.77Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 87a 0.1892 23.02
77a -7.2332 91a 0.7135 1.54
77a -7.2332 92a 0.7757 10.67
77a -7.2332 93a 0.8259 2.77
77a -7.2332 94a 0.9013 1.97
78a -7.1215 88a 0.2338 1.25
79a -7.1065 88a 0.2338 1.01
80a -7.0015 87a 0.1892 4.38
80a -7.0015 88a 0.2338 10.7
80a -7.0015 91a 0.7135 1.66

48 singlet∆E (eV): 6.79Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 88a 0.2338 18.57
77a -7.2332 92a 0.7757 2.26
77a -7.2332 93a 0.8259 3.22
78a -7.1215 86a -0.0468 3.55
78a -7.1215 87a 0.1892 4.34
78a -7.1215 88a 0.2338 10.29
78a -7.1215 91a 0.7135 3.87
79a -7.1065 87a 0.1892 1.79
79a -7.1065 88a 0.2338 16.62
79a -7.1065 89a 0.5414 2.56

49 singlet∆E (eV): 6.80Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 87a 0.1892 1.18
77a -7.2332 88a 0.2338 2.29
78a -7.1215 87a 0.1892 4.53
78a -7.1215 88a 0.2338 22.03
78a -7.1215 89a 0.5414 2.68
79a -7.1065 86a -0.0468 4.03
79a -7.1065 87a 0.1892 31.13
79a -7.1065 88a 0.2338 11.15
79a -7.1065 89a 0.5414 2.52
79a -7.1065 91a 0.7135 8.03

50 singlet∆E (eV): 6.81Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 88a 0.2338 19.54
77a -7.2332 90a 0.6760 1.02
77a -7.2332 92a 0.7757 1.86
77a -7.2332 93a 0.8259 1.68
78a -7.1215 86a -0.0468 1.67
78a -7.1215 87a 0.1892 6.8
78a -7.1215 88a 0.2338 25.14
78a -7.1215 89a 0.5414 1.59
78a -7.1215 91a 0.7135 3.91
78a -7.1215 92a 0.7757 1.46

51 singlet∆E (eV): 6.92Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 86a -0.0468 5.07
77a -7.2332 87a 0.1892 9.79
77a -7.2332 91a 0.7135 4.91
77a -7.2332 94a 0.9013 1.35
80a -7.0015 88a 0.2338 1.06
80a -7.0015 89a 0.5414 21.68
80a -7.0015 90a 0.6760 34.96
80a -7.0015 91a 0.7135 6.09
80a -7.0015 93a 0.8259 2.49
80a -7.0015 95a 0.9628 2.29

52 singlet∆E (eV): 6.95Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 83a -1.5736 42.03
73a -9.2407 84a -1.4994 37.23
74a -9.2079 83a -1.5736 13.95
74a -9.2079 84a -1.4994 4.43

53 singlet∆E (eV): 6.96Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 83a -1.5736 6.69
73a -9.2407 84a -1.4994 11.83
74a -9.2079 83a -1.5736 11.31
74a -9.2079 84a -1.4994 67.75

54 singlet∆E (eV): 6.98Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 87a 0.1892 5.86
77a -7.2332 88a 0.2338 4.67
77a -7.2332 89a 0.5414 11.93
77a -7.2332 90a 0.6760 4.64
77a -7.2332 93a 0.8259 1.35
78a -7.1215 89a 0.5414 1.96
78a -7.1215 90a 0.6760 1.02
79a -7.1065 87a 0.1892 3.29
79a -7.1065 89a 0.5414 5.03
79a -7.1065 91a 0.7135 2.3

55 singlet∆E (eV): 6.99Osc. strength : 8.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 88a 0.2338 1.3
77a -7.2332 89a 0.5414 3.76
77a -7.2332 90a 0.6760 4.73
78a -7.1215 87a 0.1892 4.42
78a -7.1215 89a 0.5414 4.96
78a -7.1215 91a 0.7135 3.26
79a -7.1065 87a 0.1892 9.74
79a -7.1065 89a 0.5414 29.53
79a -7.1065 90a 0.6760 5.72
79a -7.1065 91a 0.7135 9.48

56 singlet∆E (eV): 7.02Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 87a 0.1892 1.16
77a -7.2332 88a 0.2338 2.63
78a -7.1215 86a -0.0468 2.2
78a -7.1215 87a 0.1892 3.48
78a -7.1215 88a 0.2338 6.61
78a -7.1215 89a 0.5414 22.2
78a -7.1215 90a 0.6760 23.65
78a -7.1215 91a 0.7135 2.95
78a -7.1215 94a 0.9013 2.43
78a -7.1215 97a 1.2913 1.52

57 singlet∆E (eV): 7.04Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 81a -2.1894 11.8
72a -10.2236 81a -2.1894 77.06
72a -10.2236 83a -1.5736 1.04
80a -7.0015 89a 0.5414 1.16

58 singlet∆E (eV): 7.05Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.2236 81a -2.1894 4.09
77a -7.2332 87a 0.1892 12.16
77a -7.2332 88a 0.2338 7.13
77a -7.2332 89a 0.5414 2.5
77a -7.2332 90a 0.6760 2.8
78a -7.1215 89a 0.5414 4.07
78a -7.1215 90a 0.6760 1.81
79a -7.1065 91a 0.7135 1.07
80a -7.0015 89a 0.5414 17.99
80a -7.0015 90a 0.6760 19.81

59 singlet∆E (eV): 7.15Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 87a 0.1892 2.02
78a -7.1215 90a 0.6760 7.06
78a -7.1215 95a 0.9628 1.01
79a -7.1065 86a -0.0468 1.51
79a -7.1065 87a 0.1892 3.7
79a -7.1065 89a 0.5414 6.36
79a -7.1065 90a 0.6760 45.05
79a -7.1065 93a 0.8259 6.26
79a -7.1065 95a 0.9628 4.76
79a -7.1065 96a 1.2570 1.87

60 singlet∆E (eV): 7.16Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 85a -0.3505 1.49
77a -7.2332 88a 0.2338 4.08
77a -7.2332 89a 0.5414 3.99
77a -7.2332 92a 0.7757 2.92
77a -7.2332 94a 0.9013 4.48
79a -7.1065 89a 0.5414 2.04
79a -7.1065 90a 0.6760 5.43
79a -7.1065 93a 0.8259 1.02
80a -7.0015 90a 0.6760 3.36
80a -7.0015 91a 0.7135 5.77

61 singlet∆E (eV): 7.17Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 87a 0.1892 4.6
78a -7.1215 88a 0.2338 1.27
78a -7.1215 89a 0.5414 19.18
78a -7.1215 90a 0.6760 36.67
78a -7.1215 91a 0.7135 3.81
78a -7.1215 93a 0.8259 7.75
78a -7.1215 96a 1.2570 2.25
79a -7.1065 87a 0.1892 2.07
79a -7.1065 89a 0.5414 2.71
79a -7.1065 90a 0.6760 3.72

62 singlet∆E (eV): 7.19Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 88a 0.2338 2.91
77a -7.2332 89a 0.5414 3.75
77a -7.2332 90a 0.6760 16.75
77a -7.2332 95a 0.9628 1.61
79a -7.1065 89a 0.5414 1.72
80a -7.0015 91a 0.7135 20.45
80a -7.0015 95a 0.9628 36.96

63 singlet∆E (eV): 7.21Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 85a -0.3505 2.47
76a -8.4795 86a -0.0468 1.15
77a -7.2332 88a 0.2338 1.35
77a -7.2332 89a 0.5414 18.2
77a -7.2332 90a 0.6760 36.87
77a -7.2332 93a 0.8259 7.58
77a -7.2332 95a 0.9628 6.27
79a -7.1065 94a 0.9013 1.01
79a -7.1065 95a 0.9628 1.01
80a -7.0015 87a 0.1892 2.45

64 singlet∆E (eV): 7.24Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 82a -1.9295 1.02
72a -10.2236 82a -1.9295 8.26
77a -7.2332 89a 0.5414 29.25
77a -7.2332 94a 0.9013 2.79
77a -7.2332 95a 0.9628 8.96
80a -7.0015 91a 0.7135 8.21
80a -7.0015 92a 0.7757 13.14
80a -7.0015 94a 0.9013 7.81
80a -7.0015 95a 0.9628 9.78
80a -7.0015 98a 1.4433 1.2

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 1.6
70a -10.5796 81a -2.1894 2.24
70a -10.5796 82a -1.9295 7.03
71a -10.3870 81a -2.1894 4.22
72a -10.2236 82a -1.9295 68.57
77a -7.2332 89a 0.5414 2.32
77a -7.2332 95a 0.9628 1.66
80a -7.0015 92a 0.7757 1.96
80a -7.0015 94a 0.9013 1.89
80a -7.0015 95a 0.9628 1.4

66 singlet∆E (eV): 7.26Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 85a -0.3505 2.44
77a -7.2332 90a 0.6760 1.12
77a -7.2332 91a 0.7135 2.25
78a -7.1215 88a 0.2338 1.16
78a -7.1215 91a 0.7135 5.6
78a -7.1215 93a 0.8259 1.09
78a -7.1215 94a 0.9013 8.74
78a -7.1215 95a 0.9628 2.57
79a -7.1065 88a 0.2338 4.37
79a -7.1065 89a 0.5414 1.5

67 singlet∆E (eV): 7.28Osc. strength : 8.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 85a -0.3505 2.58
77a -7.2332 90a 0.6760 1.38
77a -7.2332 91a 0.7135 5.26
78a -7.1215 88a 0.2338 2.36
78a -7.1215 89a 0.5414 13.39
78a -7.1215 91a 0.7135 8.56
78a -7.1215 94a 0.9013 1.15
78a -7.1215 95a 0.9628 22.71
78a -7.1215 101a 1.6976 1.61
79a -7.1065 91a 0.7135 24.13

68 singlet∆E (eV): 7.28Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 86a -0.0468 2.88
75a -8.6301 87a 0.1892 1.38
76a -8.4795 85a -0.3505 76.62
78a -7.1215 91a 0.7135 4.41
78a -7.1215 95a 0.9628 1.61
80a -7.0015 95a 0.9628 1.92

69 singlet∆E (eV): 7.28Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 85a -0.3505 1.51
77a -7.2332 90a 0.6760 2.31
78a -7.1215 91a 0.7135 18.34
78a -7.1215 92a 0.7757 2.56
78a -7.1215 94a 0.9013 1.5
79a -7.1065 88a 0.2338 2.52
79a -7.1065 89a 0.5414 12.31
79a -7.1065 91a 0.7135 16.51
79a -7.1065 92a 0.7757 3.98
79a -7.1065 94a 0.9013 12.58

70 singlet∆E (eV): 7.31Osc. strength : 8.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 85a -0.3505 2.48
77a -7.2332 91a 0.7135 56.88
77a -7.2332 92a 0.7757 1.07
78a -7.1215 89a 0.5414 1.63
78a -7.1215 91a 0.7135 9.87
78a -7.1215 94a 0.9013 1.3
79a -7.1065 91a 0.7135 2.94
80a -7.0015 88a 0.2338 1.53
80a -7.0015 89a 0.5414 3.92
80a -7.0015 90a 0.6760 1.33

71 singlet∆E (eV): 7.32Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 91a 0.7135 8.49
78a -7.1215 87a 0.1892 1.07
78a -7.1215 88a 0.2338 1.36
78a -7.1215 89a 0.5414 2.05
78a -7.1215 91a 0.7135 19.46
78a -7.1215 95a 0.9628 39.06
78a -7.1215 96a 1.2570 3.06
78a -7.1215 99a 1.4964 1.02
79a -7.1065 91a 0.7135 3.25
79a -7.1065 95a 0.9628 9.49

72 singlet∆E (eV): 7.39Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 3.27
70a -10.5796 81a -2.1894 10.56
71a -10.3870 81a -2.1894 4.72
75a -8.6301 85a -0.3505 60.56
76a -8.4795 86a -0.0468 5.96
76a -8.4795 87a 0.1892 2.31
77a -7.2332 90a 0.6760 2.04

73 singlet∆E (eV): 7.40Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 12.85
70a -10.5796 81a -2.1894 32.68
70a -10.5796 82a -1.9295 4.82
71a -10.3870 81a -2.1894 14.5
72a -10.2236 81a -2.1894 3.13
72a -10.2236 82a -1.9295 2.75
75a -8.6301 85a -0.3505 17.02
76a -8.4795 86a -0.0468 2.09
77a -7.2332 90a 0.6760 1.05

74 singlet∆E (eV): 7.45Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 81a -2.1894 1.19
70a -10.5796 81a -2.1894 13.89
71a -10.3870 81a -2.1894 18.92
71a -10.3870 82a -1.9295 1.51
72a -10.2236 81a -2.1894 2.26
77a -7.2332 92a 0.7757 10.87
77a -7.2332 94a 0.9013 21.01
77a -7.2332 95a 0.9628 3.81
80a -7.0015 92a 0.7757 1.24
80a -7.0015 94a 0.9013 5.78

75 singlet∆E (eV): 7.46Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 81a -2.1894 1.49
69a -10.8282 81a -2.1894 1.19
70a -10.5796 81a -2.1894 9.8
71a -10.3870 81a -2.1894 16.84
71a -10.3870 82a -1.9295 2.88
72a -10.2236 81a -2.1894 1.54
77a -7.2332 94a 0.9013 13.63
77a -7.2332 95a 0.9628 13.92
78a -7.1215 92a 0.7757 3.08
78a -7.1215 94a 0.9013 5.19

76 singlet∆E (eV): 7.47Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 81a -2.1894 1.41
71a -10.3870 81a -2.1894 3.88
78a -7.1215 88a 0.2338 1.37
78a -7.1215 89a 0.5414 2.69
78a -7.1215 90a 0.6760 3.74
78a -7.1215 92a 0.7757 5.86
78a -7.1215 93a 0.8259 3.4
78a -7.1215 94a 0.9013 24.61
78a -7.1215 95a 0.9628 4.48
78a -7.1215 98a 1.4433 1.75

77 singlet∆E (eV): 7.47Osc. strength : 8.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.3870 81a -2.1894 1.34
77a -7.2332 95a 0.9628 3.07
78a -7.1215 92a 0.7757 15.99
78a -7.1215 94a 0.9013 10.64
78a -7.1215 95a 0.9628 5.71
78a -7.1215 101a 1.6976 1.12
79a -7.1065 88a 0.2338 1.21
79a -7.1065 89a 0.5414 2.5
79a -7.1065 90a 0.6760 6.1
79a -7.1065 92a 0.7757 6.06

78 singlet∆E (eV): 7.48Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 1.23
70a -10.5796 81a -2.1894 2.79
71a -10.3870 81a -2.1894 4.61
77a -7.2332 92a 0.7757 27.8
77a -7.2332 94a 0.9013 1.68
77a -7.2332 95a 0.9628 24.05
78a -7.1215 95a 0.9628 1.36
80a -7.0015 89a 0.5414 1.22
80a -7.0015 92a 0.7757 2.4
80a -7.0015 93a 0.8259 5.09

79 singlet∆E (eV): 7.53Osc. strength : 4.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 90a 0.6760 8.38
77a -7.2332 92a 0.7757 1.22
77a -7.2332 93a 0.8259 42.18
77a -7.2332 95a 0.9628 3.03
80a -7.0015 91a 0.7135 1.52
80a -7.0015 92a 0.7757 18.23
80a -7.0015 93a 0.8259 2.17
80a -7.0015 94a 0.9013 12.18
80a -7.0015 95a 0.9628 4.4
80a -7.0015 98a 1.4433 1.67

80 singlet∆E (eV): 7.54Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 92a 0.7757 13.35
77a -7.2332 93a 0.8259 4.21
77a -7.2332 94a 0.9013 26.77
77a -7.2332 95a 0.9628 13.19
80a -7.0015 90a 0.6760 3.39
80a -7.0015 92a 0.7757 1.07
80a -7.0015 93a 0.8259 21.03
80a -7.0015 95a 0.9628 1.55
80a -7.0015 96a 1.2570 5.17
80a -7.0015 99a 1.4964 2.16

81 singlet∆E (eV): 7.57Osc. strength : 8.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 90a 0.6760 2.65
78a -7.1215 92a 0.7757 5.23
78a -7.1215 93a 0.8259 8.66
78a -7.1215 94a 0.9013 2.37
78a -7.1215 95a 0.9628 2.49
79a -7.1065 90a 0.6760 5.24
79a -7.1065 91a 0.7135 1.06
79a -7.1065 92a 0.7757 31.28
79a -7.1065 93a 0.8259 8.24
79a -7.1065 94a 0.9013 18.56

82 singlet∆E (eV): 7.58Osc. strength : 5.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 90a 0.6760 3.27
78a -7.1215 91a 0.7135 3.11
78a -7.1215 92a 0.7757 12.18
78a -7.1215 93a 0.8259 42.66
78a -7.1215 94a 0.9013 14.47
78a -7.1215 95a 0.9628 1.08
79a -7.1065 90a 0.6760 2.05
79a -7.1065 93a 0.8259 16.36
79a -7.1065 94a 0.9013 1.1

83 singlet∆E (eV): 7.60Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 9.4
69a -10.8282 82a -1.9295 10.15
70a -10.5796 82a -1.9295 16.87
71a -10.3870 81a -2.1894 3.91
71a -10.3870 82a -1.9295 36.66
72a -10.2236 82a -1.9295 1.2
77a -7.2332 91a 0.7135 1.32
77a -7.2332 92a 0.7757 2.05
80a -7.0015 96a 1.2570 8.84

84 singlet∆E (eV): 7.61Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 82a -1.9295 3.07
70a -10.5796 81a -2.1894 1.04
70a -10.5796 82a -1.9295 5.93
71a -10.3870 82a -1.9295 5.42
77a -7.2332 90a 0.6760 1.51
77a -7.2332 91a 0.7135 4.61
77a -7.2332 92a 0.7757 5.19
77a -7.2332 93a 0.8259 1.69
77a -7.2332 98a 1.4433 1.14
80a -7.0015 96a 1.2570 45.67

85 singlet∆E (eV): 7.65Osc. strength : 6.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 2.06
70a -10.5796 82a -1.9295 45.39
71a -10.3870 81a -2.1894 2.4
71a -10.3870 82a -1.9295 29.36
71a -10.3870 83a -1.5736 2.45
72a -10.2236 82a -1.9295 6.18

86 singlet∆E (eV): 7.67Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 2.33
70a -10.5796 82a -1.9295 1.62
72a -10.2236 83a -1.5736 2.41
76a -8.4795 86a -0.0468 1.26
77a -7.2332 90a 0.6760 3.99
77a -7.2332 91a 0.7135 2.36
77a -7.2332 94a 0.9013 3.82
77a -7.2332 95a 0.9628 1.07
78a -7.1215 96a 1.2570 3.32
79a -7.1065 96a 1.2570 2.07

87 singlet∆E (eV): 7.69Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 19.63
69a -10.8282 82a -1.9295 1.35
71a -10.3870 81a -2.1894 3.96
72a -10.2236 81a -2.1894 1.1
72a -10.2236 83a -1.5736 5.53
76a -8.4795 86a -0.0468 4.21
78a -7.1215 91a 0.7135 2.88
78a -7.1215 94a 0.9013 1.01
78a -7.1215 96a 1.2570 13.13
78a -7.1215 97a 1.2913 2.71

88 singlet∆E (eV): 7.69Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 16.08
69a -10.8282 82a -1.9295 1.03
70a -10.5796 81a -2.1894 1.05
71a -10.3870 81a -2.1894 2.67
71a -10.3870 82a -1.9295 1.13
72a -10.2236 83a -1.5736 1.27
78a -7.1215 90a 0.6760 1.4
78a -7.1215 91a 0.7135 1.93
78a -7.1215 96a 1.2570 28.34
78a -7.1215 100a 1.6713 3.24

89 singlet∆E (eV): 7.70Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 5.01
71a -10.3870 81a -2.1894 1.06
75a -8.6301 85a -0.3505 1.19
76a -8.4795 86a -0.0468 12.68
78a -7.1215 94a 0.9013 1.22
78a -7.1215 96a 1.2570 4.41
78a -7.1215 97a 1.2913 3.45
78a -7.1215 98a 1.4433 1.1
78a -7.1215 101a 1.6976 1.58
79a -7.1065 90a 0.6760 1.52

90 singlet∆E (eV): 7.71Osc. strength : 9.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 2.34
69a -10.8282 82a -1.9295 1.74
72a -10.2236 83a -1.5736 3.3
75a -8.6301 85a -0.3505 5.85
75a -8.6301 86a -0.0468 2.21
75a -8.6301 88a 0.2338 1.23
76a -8.4795 86a -0.0468 51.7
76a -8.4795 87a 0.1892 1.1
77a -7.2332 93a 0.8259 1.07
77a -7.2332 96a 1.2570 2.36

91 singlet∆E (eV): 7.74Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 12.94
70a -10.5796 81a -2.1894 1.66
70a -10.5796 82a -1.9295 1.49
71a -10.3870 81a -2.1894 2.19
71a -10.3870 84a -1.4994 1.38
72a -10.2236 83a -1.5736 5.31
76a -8.4795 86a -0.0468 5.37
77a -7.2332 89a 0.5414 1.55
77a -7.2332 93a 0.8259 1.43
77a -7.2332 94a 0.9013 1.78

92 singlet∆E (eV): 7.77Osc. strength : 7.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 2.14
69a -10.8282 82a -1.9295 3.26
71a -10.3870 84a -1.4994 1.74
72a -10.2236 83a -1.5736 40.41
72a -10.2236 84a -1.4994 1.77
77a -7.2332 96a 1.2570 5.57
78a -7.1215 97a 1.2913 7.09
78a -7.1215 98a 1.4433 1.52
79a -7.1065 96a 1.2570 1.68
79a -7.1065 97a 1.2913 5.74

93 singlet∆E (eV): 7.80Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 81a -2.1894 1.69
72a -10.2236 83a -1.5736 7.62
75a -8.6301 86a -0.0468 2.09
77a -7.2332 96a 1.2570 2.03
77a -7.2332 97a 1.2913 11.69
78a -7.1215 99a 1.4964 1.1
79a -7.1065 96a 1.2570 2.4
79a -7.1065 97a 1.2913 22.13
79a -7.1065 98a 1.4433 6.56
79a -7.1065 99a 1.4964 3.12

94 singlet∆E (eV): 7.80Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 82a -1.9295 1.62
70a -10.5796 82a -1.9295 1.08
71a -10.3870 83a -1.5736 6.41
72a -10.2236 83a -1.5736 2.58
72a -10.2236 84a -1.4994 8.98
75a -8.6301 86a -0.0468 5.73
76a -8.4795 86a -0.0468 1.22
76a -8.4795 88a 0.2338 2.86
77a -7.2332 91a 0.7135 1.06
77a -7.2332 95a 0.9628 1.56

95 singlet∆E (eV): 7.82Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 82a -1.9295 1.4
71a -10.3870 83a -1.5736 1.13
72a -10.2236 83a -1.5736 1.97
75a -8.6301 86a -0.0468 30.77
76a -8.4795 85a -0.3505 1.22
76a -8.4795 88a 0.2338 5.88
76a -8.4795 90a 0.6760 1.01
77a -7.2332 96a 1.2570 4.42
78a -7.1215 97a 1.2913 15.71
78a -7.1215 98a 1.4433 4.72

96 singlet∆E (eV): 7.82Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.3870 83a -1.5736 1.81
72a -10.2236 83a -1.5736 2.21
72a -10.2236 84a -1.4994 2.33
75a -8.6301 86a -0.0468 18.81
76a -8.4795 88a 0.2338 4.74
77a -7.2332 97a 1.2913 2.73
78a -7.1215 97a 1.2913 17.39
78a -7.1215 98a 1.4433 12.03
79a -7.1065 98a 1.4433 2.04
80a -7.0015 98a 1.4433 1.6

97 singlet∆E (eV): 7.84Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.3870 83a -1.5736 1.64
72a -10.2236 83a -1.5736 1
72a -10.2236 84a -1.4994 3.88
75a -8.6301 86a -0.0468 2.63
76a -8.4795 88a 0.2338 2.2
77a -7.2332 94a 0.9013 1.92
77a -7.2332 95a 0.9628 4.28
77a -7.2332 96a 1.2570 5.65
77a -7.2332 97a 1.2913 2.5
77a -7.2332 98a 1.4433 2.45

98 singlet∆E (eV): 7.86Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 82a -1.9295 6.08
71a -10.3870 83a -1.5736 1.03
72a -10.2236 84a -1.4994 2.62
77a -7.2332 96a 1.2570 3.05
77a -7.2332 97a 1.2913 8.07
77a -7.2332 98a 1.4433 1.72
78a -7.1215 94a 0.9013 1.52
78a -7.1215 96a 1.2570 4.07
78a -7.1215 97a 1.2913 6.63
78a -7.1215 98a 1.4433 15.08

99 singlet∆E (eV): 7.86Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 82a -1.9295 3.42
71a -10.3870 83a -1.5736 1.71
72a -10.2236 84a -1.4994 6.23
75a -8.6301 86a -0.0468 1.21
77a -7.2332 96a 1.2570 13.72
77a -7.2332 97a 1.2913 13.68
78a -7.1215 94a 0.9013 2.24
78a -7.1215 96a 1.2570 2.1
78a -7.1215 97a 1.2913 11.45
78a -7.1215 98a 1.4433 4.7

100 singlet∆E (eV): 7.88Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.2236 84a -1.4994 2.78
77a -7.2332 97a 1.2913 6.81
78a -7.1215 95a 0.9628 1.59
78a -7.1215 96a 1.2570 2.8
78a -7.1215 98a 1.4433 4.96
78a -7.1215 99a 1.4964 4.5
78a -7.1215 100a 1.6713 1.37
79a -7.1065 93a 0.8259 1.61
79a -7.1065 95a 0.9628 7.57
79a -7.1065 96a 1.2570 7.3

101 singlet∆E (eV): 7.89Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 1.05
69a -10.8282 82a -1.9295 48.2
70a -10.5796 82a -1.9295 2.57
70a -10.5796 83a -1.5736 1.79
71a -10.3870 82a -1.9295 4.56
72a -10.2236 82a -1.9295 1.96
72a -10.2236 83a -1.5736 7.29
77a -7.2332 96a 1.2570 10.55
77a -7.2332 98a 1.4433 2.12
80a -7.0015 99a 1.4964 2.55

102 singlet∆E (eV): 7.90Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 82a -1.9295 4.15
72a -10.2236 84a -1.4994 8.64
75a -8.6301 87a 0.1892 4.35
75a -8.6301 88a 0.2338 1.66
76a -8.4795 87a 0.1892 14.84
77a -7.2332 96a 1.2570 14.55
77a -7.2332 97a 1.2913 16.18
77a -7.2332 98a 1.4433 1.07
78a -7.1215 97a 1.2913 4.21
80a -7.0015 99a 1.4964 7.15

103 singlet∆E (eV): 7.90Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 82a -1.9295 2.61
72a -10.2236 83a -1.5736 1.06
72a -10.2236 84a -1.4994 1.83
75a -8.6301 85a -0.3505 1.5
75a -8.6301 86a -0.0468 5.34
75a -8.6301 87a 0.1892 8.06
75a -8.6301 88a 0.2338 2.75
76a -8.4795 87a 0.1892 37.79
77a -7.2332 96a 1.2570 8.98
77a -7.2332 97a 1.2913 2.52

104 singlet∆E (eV): 7.93Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 87a 0.1892 1.47
77a -7.2332 97a 1.2913 2.41
78a -7.1215 93a 0.8259 1.23
78a -7.1215 95a 0.9628 3.46
78a -7.1215 97a 1.2913 3.76
78a -7.1215 99a 1.4964 14.77
78a -7.1215 100a 1.6713 19.33
78a -7.1215 101a 1.6976 1.57
78a -7.1215 102a 1.7851 2.65
78a -7.1215 103a 1.8634 12.36

105 singlet∆E (eV): 7.94Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 83a -1.5736 1.19
70a -10.5796 83a -1.5736 5.43
71a -10.3870 83a -1.5736 11.78
71a -10.3870 84a -1.4994 4.87
72a -10.2236 83a -1.5736 3.66
72a -10.2236 84a -1.4994 13.6
73a -9.2407 85a -0.3505 1.61
74a -9.2079 85a -0.3505 2.87
75a -8.6301 86a -0.0468 1.39
75a -8.6301 87a 0.1892 1.98

106 singlet∆E (eV): 7.95Osc. strength : 9.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.3870 83a -1.5736 5.5
72a -10.2236 84a -1.4994 4.68
73a -9.2407 85a -0.3505 1.72
75a -8.6301 86a -0.0468 12.91
75a -8.6301 87a 0.1892 6.59
75a -8.6301 88a 0.2338 5.23
76a -8.4795 87a 0.1892 7.13
76a -8.4795 88a 0.2338 37.57
76a -8.4795 93a 0.8259 1.32
77a -7.2332 100a 1.6713 1.47

107 singlet∆E (eV): 7.96Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 84a -1.4994 2.69
72a -10.2236 84a -1.4994 10.42
73a -9.2407 85a -0.3505 10.37
73a -9.2407 87a 0.1892 1.22
74a -9.2079 85a -0.3505 5.11
76a -8.4795 87a 0.1892 4.47
77a -7.2332 95a 0.9628 1.05
77a -7.2332 98a 1.4433 13.37
77a -7.2332 99a 1.4964 2.48
79a -7.1065 96a 1.2570 1.99

108 singlet∆E (eV): 7.97Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.2236 84a -1.4994 1.73
73a -9.2407 85a -0.3505 12.43
73a -9.2407 87a 0.1892 1.9
74a -9.2079 85a -0.3505 12.2
76a -8.4795 88a 0.2338 1.92
77a -7.2332 98a 1.4433 2.37
78a -7.1215 96a 1.2570 2.31
78a -7.1215 98a 1.4433 2.42
78a -7.1215 101a 1.6976 2.88
79a -7.1065 95a 0.9628 1.31

109 singlet∆E (eV): 7.98Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 84a -1.4994 1.13
71a -10.3870 83a -1.5736 3.05
72a -10.2236 84a -1.4994 4.38
74a -9.2079 85a -0.3505 1.28
75a -8.6301 87a 0.1892 1.04
76a -8.4795 88a 0.2338 6.61
77a -7.2332 97a 1.2913 1.68
77a -7.2332 98a 1.4433 32.59
77a -7.2332 99a 1.4964 3.31
77a -7.2332 100a 1.6713 1.45

110 singlet∆E (eV): 7.98Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -10.2236 84a -1.4994 1.47
73a -9.2407 85a -0.3505 11.2
73a -9.2407 87a 0.1892 2.47
74a -9.2079 85a -0.3505 24.37
77a -7.2332 98a 1.4433 3.02
78a -7.1215 96a 1.2570 1.05
78a -7.1215 97a 1.2913 2.08
78a -7.1215 98a 1.4433 4.18
79a -7.1065 96a 1.2570 3.91
79a -7.1065 97a 1.2913 1.21

111 singlet∆E (eV): 8.00Osc. strength : 8.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.3870 83a -1.5736 12.1
73a -9.2407 85a -0.3505 29.04
74a -9.2079 85a -0.3505 23.65
74a -9.2079 87a 0.1892 4.24
77a -7.2332 97a 1.2913 2.2
77a -7.2332 99a 1.4964 2.71
78a -7.1215 100a 1.6713 2.16
80a -7.0015 100a 1.6713 6.18

112 singlet∆E (eV): 8.01Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -10.3870 83a -1.5736 6.19
73a -9.2407 85a -0.3505 12.53
74a -9.2079 85a -0.3505 14.17
74a -9.2079 87a 0.1892 1.2
77a -7.2332 97a 1.2913 1.44
77a -7.2332 99a 1.4964 2.78
78a -7.1215 99a 1.4964 3.8
78a -7.1215 100a 1.6713 1.88
79a -7.1065 94a 0.9013 1.48
79a -7.1065 98a 1.4433 6.52

113 singlet∆E (eV): 8.03Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 83a -1.5736 9.61
70a -10.5796 84a -1.4994 1.25
71a -10.3870 83a -1.5736 1.32
71a -10.3870 84a -1.4994 8.28
72a -10.2236 84a -1.4994 1.63
75a -8.6301 87a 0.1892 2.14
77a -7.2332 98a 1.4433 3.26
77a -7.2332 99a 1.4964 13.69
77a -7.2332 101a 1.6976 6.25
77a -7.2332 102a 1.7851 1.01

114 singlet∆E (eV): 8.04Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 84a -1.4994 1.78
71a -10.3870 83a -1.5736 2.42
71a -10.3870 84a -1.4994 1.09
72a -10.2236 84a -1.4994 6.34
73a -9.2407 85a -0.3505 3.95
75a -8.6301 87a 0.1892 4.28
76a -8.4795 89a 0.5414 1.17
77a -7.2332 97a 1.2913 3.94
77a -7.2332 100a 1.6713 2.78
77a -7.2332 101a 1.6976 3.52

115 singlet∆E (eV): 8.04Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 83a -1.5736 3.76
71a -10.3870 84a -1.4994 2.13
77a -7.2332 96a 1.2570 1.49
77a -7.2332 99a 1.4964 18.95
77a -7.2332 100a 1.6713 1.46
78a -7.1215 96a 1.2570 5.49
78a -7.1215 97a 1.2913 2.39
78a -7.1215 99a 1.4964 25.08
78a -7.1215 100a 1.6713 7.99
78a -7.1215 108a 2.2483 1.02

116 singlet∆E (eV): 8.07Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 83a -1.5736 6.29
70a -10.5796 84a -1.4994 1.07
71a -10.3870 84a -1.4994 7.16
75a -8.6301 88a 0.2338 3.73
77a -7.2332 96a 1.2570 1.52
77a -7.2332 98a 1.4433 1.05
77a -7.2332 99a 1.4964 16.44
77a -7.2332 100a 1.6713 1.34
77a -7.2332 101a 1.6976 3.86
78a -7.1215 96a 1.2570 2.03

117 singlet∆E (eV): 8.07Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 83a -1.5736 1.42
71a -10.3870 83a -1.5736 2.2
71a -10.3870 84a -1.4994 1.25
75a -8.6301 86a -0.0468 1.59
75a -8.6301 87a 0.1892 26.75
76a -8.4795 85a -0.3505 1.11
76a -8.4795 87a 0.1892 4.55
76a -8.4795 88a 0.2338 7.85
76a -8.4795 89a 0.5414 4.79
77a -7.2332 100a 1.6713 2.98

118 singlet∆E (eV): 8.08Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 83a -1.5736 1.94
71a -10.3870 84a -1.4994 2.5
75a -8.6301 87a 0.1892 20.82
76a -8.4795 85a -0.3505 1.15
76a -8.4795 87a 0.1892 1.85
76a -8.4795 88a 0.2338 7.42
76a -8.4795 89a 0.5414 3.88
77a -7.2332 98a 1.4433 2.28
77a -7.2332 100a 1.6713 6.35
78a -7.1215 96a 1.2570 1.7

119 singlet∆E (eV): 8.10Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 88a 0.2338 16.39
76a -8.4795 87a 0.1892 2.6
76a -8.4795 91a 0.7135 1.12
77a -7.2332 99a 1.4964 2.56
77a -7.2332 101a 1.6976 4.83
78a -7.1215 97a 1.2913 1.36
78a -7.1215 98a 1.4433 1.38
78a -7.1215 100a 1.6713 5.19
78a -7.1215 107a 2.2170 1.94
79a -7.1065 96a 1.2570 3.63

120 singlet∆E (eV): 8.12Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 81a -2.1894 2.63
70a -10.5796 83a -1.5736 2.51
75a -8.6301 88a 0.2338 41.96
75a -8.6301 89a 0.5414 1.6
76a -8.4795 86a -0.0468 1.35
76a -8.4795 87a 0.1892 2.93
76a -8.4795 88a 0.2338 2.6
76a -8.4795 91a 0.7135 2.04
76a -8.4795 94a 0.9013 1.04
77a -7.2332 99a 1.4964 3.86

121 singlet∆E (eV): 8.16Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 83a -1.5736 3.35
71a -10.3870 83a -1.5736 2.79
77a -7.2332 96a 1.2570 1.75
77a -7.2332 98a 1.4433 3.44
77a -7.2332 99a 1.4964 1.27
77a -7.2332 100a 1.6713 3.16
78a -7.1215 98a 1.4433 1.73
78a -7.1215 100a 1.6713 1.01
78a -7.1215 101a 1.6976 1.89
79a -7.1065 101a 1.6976 1.73

122 singlet∆E (eV): 8.16Osc. strength : 7.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 1.39
69a -10.8282 83a -1.5736 1.33
70a -10.5796 83a -1.5736 2.28
70a -10.5796 84a -1.4994 2.11
71a -10.3870 83a -1.5736 9.05
75a -8.6301 88a 0.2338 2.92
77a -7.2332 99a 1.4964 6.03
77a -7.2332 100a 1.6713 2.11
77a -7.2332 101a 1.6976 10.52
77a -7.2332 102a 1.7851 3.67

123 singlet∆E (eV): 8.18Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 2.2
68a -11.4599 83a -1.5736 1.26
70a -10.5796 83a -1.5736 46.68
70a -10.5796 84a -1.4994 1.99
71a -10.3870 84a -1.4994 22.29
72a -10.2236 83a -1.5736 3.11
77a -7.2332 100a 1.6713 6.51

124 singlet∆E (eV): 8.23Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.3675 81a -2.1894 1.24
68a -11.4599 81a -2.1894 30.94
70a -10.5796 81a -2.1894 1.37
70a -10.5796 84a -1.4994 3.97
71a -10.3870 84a -1.4994 12.79
75a -8.6301 88a 0.2338 1.63
77a -7.2332 100a 1.6713 15
77a -7.2332 101a 1.6976 5.61
78a -7.1215 102a 1.7851 4.55
79a -7.1065 99a 1.4964 1.12

125 singlet∆E (eV): 8.23Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -10.5796 84a -1.4994 7.15
71a -10.3870 83a -1.5736 1.44
77a -7.2332 100a 1.6713 2.69
77a -7.2332 102a 1.7851 1.31
78a -7.1215 96a 1.2570 3.06
78a -7.1215 99a 1.4964 4.79
78a -7.1215 100a 1.6713 2.87
78a -7.1215 101a 1.6976 3.12
78a -7.1215 102a 1.7851 6.47
78a -7.1215 105a 2.0268 1.58

126 singlet∆E (eV): 8.25Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 81a -2.1894 4.39
70a -10.5796 84a -1.4994 6.41
78a -7.1215 97a 1.2913 1.21
78a -7.1215 99a 1.4964 3.32
78a -7.1215 102a 1.7851 38.83
78a -7.1215 103a 1.8634 2.34
78a -7.1215 106a 2.1424 1.2
79a -7.1065 96a 1.2570 2.22
79a -7.1065 98a 1.4433 2.01
79a -7.1065 99a 1.4964 3.25

127 singlet∆E (eV): 8.26Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 1.16
68a -11.4599 81a -2.1894 15.03
68a -11.4599 82a -1.9295 1.24
69a -10.8282 83a -1.5736 2.04
70a -10.5796 84a -1.4994 21.51
71a -10.3870 84a -1.4994 4.03
76a -8.4795 89a 0.5414 5.18
76a -8.4795 90a 0.6760 1.55
76a -8.4795 93a 0.8259 1.16
76a -8.4795 95a 0.9628 1.19

128 singlet∆E (eV): 8.27Osc. strength : 7.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 81a -2.1894 24.02
71a -10.3870 84a -1.4994 8.73
75a -8.6301 89a 0.5414 1.18
75a -8.6301 90a 0.6760 1.04
76a -8.4795 89a 0.5414 1.15
76a -8.4795 91a 0.7135 2.23
76a -8.4795 92a 0.7757 1.88
77a -7.2332 100a 1.6713 8.76
77a -7.2332 101a 1.6976 5.66
78a -7.1215 102a 1.7851 1.65

129 singlet∆E (eV): 8.28Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 1.53
70a -10.5796 84a -1.4994 12.07
75a -8.6301 87a 0.1892 2.76
75a -8.6301 91a 0.7135 1.51
75a -8.6301 92a 0.7757 2.7
76a -8.4795 88a 0.2338 2.45
76a -8.4795 89a 0.5414 26.03
76a -8.4795 90a 0.6760 10.84
76a -8.4795 91a 0.7135 1.12
76a -8.4795 93a 0.8259 7.13

130 singlet∆E (eV): 8.29Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 3.11
67a -11.6050 81a -2.1894 1.77
67a -11.6050 82a -1.9295 1.02
67a -11.6050 84a -1.4994 1.02
68a -11.4599 82a -1.9295 1.12
70a -10.5796 84a -1.4994 9.05
76a -8.4795 89a 0.5414 4.36
76a -8.4795 90a 0.6760 2.43
76a -8.4795 93a 0.8259 1.09
77a -7.2332 96a 1.2570 1.17

131 singlet∆E (eV): 8.32Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6050 81a -2.1894 2.36
75a -8.6301 89a 0.5414 1.11
76a -8.4795 90a 0.6760 2.3
77a -7.2332 98a 1.4433 1.47
77a -7.2332 100a 1.6713 8.04
77a -7.2332 101a 1.6976 24.77
77a -7.2332 102a 1.7851 14.21
77a -7.2332 104a 1.9791 1.06
79a -7.1065 102a 1.7851 2.01
80a -7.0015 103a 1.8634 8.57

132 singlet∆E (eV): 8.34Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 12.47
66a -11.6277 82a -1.9295 3.63
66a -11.6277 84a -1.4994 1.52
67a -11.6050 81a -2.1894 7.21
69a -10.8282 83a -1.5736 1.91
70a -10.5796 84a -1.4994 2.39
75a -8.6301 88a 0.2338 1.02
75a -8.6301 89a 0.5414 2.13
77a -7.2332 100a 1.6713 1.26
77a -7.2332 102a 1.7851 9.07

133 singlet∆E (eV): 8.35Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 2.38
67a -11.6050 81a -2.1894 35.89
67a -11.6050 82a -1.9295 10.3
67a -11.6050 84a -1.4994 5.83
68a -11.4599 82a -1.9295 1.51
69a -10.8282 83a -1.5736 2.07
69a -10.8282 84a -1.4994 1.64
75a -8.6301 88a 0.2338 1.05
75a -8.6301 89a 0.5414 1.99
75a -8.6301 90a 0.6760 1.14

134 singlet∆E (eV): 8.36Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6050 81a -2.1894 4.62
67a -11.6050 82a -1.9295 1.12
69a -10.8282 83a -1.5736 1.18
75a -8.6301 87a 0.1892 1.93
75a -8.6301 88a 0.2338 1.49
75a -8.6301 89a 0.5414 14.89
75a -8.6301 90a 0.6760 3.34
75a -8.6301 93a 0.8259 2.05
76a -8.4795 89a 0.5414 6.04
76a -8.4795 90a 0.6760 7.55

135 singlet∆E (eV): 8.38Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 22.19
66a -11.6277 82a -1.9295 3.8
67a -11.6050 81a -2.1894 1.27
68a -11.4599 81a -2.1894 2.62
68a -11.4599 82a -1.9295 4.7
69a -10.8282 81a -2.1894 1.11
69a -10.8282 83a -1.5736 19.23
69a -10.8282 84a -1.4994 1.27
73a -9.2407 86a -0.0468 2.44
75a -8.6301 89a 0.5414 1.3

136 singlet∆E (eV): 8.39Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 2.07
69a -10.8282 83a -1.5736 28.83
69a -10.8282 84a -1.4994 2.01
70a -10.5796 84a -1.4994 3.68
71a -10.3870 83a -1.5736 1.23
76a -8.4795 89a 0.5414 6.68
76a -8.4795 90a 0.6760 4.84
76a -8.4795 91a 0.7135 1.07
76a -8.4795 93a 0.8259 2.02
77a -7.2332 102a 1.7851 1.43

137 singlet∆E (eV): 8.40Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 14.07
66a -11.6277 82a -1.9295 1.86
67a -11.6050 81a -2.1894 2.87
67a -11.6050 82a -1.9295 2.28
69a -10.8282 83a -1.5736 18.28
70a -10.5796 84a -1.4994 5.23
71a -10.3870 83a -1.5736 1.12
75a -8.6301 88a 0.2338 1.95
75a -8.6301 89a 0.5414 4.32
75a -8.6301 90a 0.6760 1.22

138 singlet∆E (eV): 8.41Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 1.42
69a -10.8282 83a -1.5736 1.67
74a -9.2079 86a -0.0468 2.28
76a -8.4795 89a 0.5414 1.72
76a -8.4795 90a 0.6760 5.42
76a -8.4795 93a 0.8259 1.03
77a -7.2332 98a 1.4433 3.13
77a -7.2332 101a 1.6976 3
77a -7.2332 102a 1.7851 1.13
77a -7.2332 105a 2.0268 1.96

139 singlet∆E (eV): 8.42Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -8.4795 89a 0.5414 1.12
76a -8.4795 90a 0.6760 3.93
77a -7.2332 102a 1.7851 3.82
77a -7.2332 106a 2.1424 1.22
78a -7.1215 100a 1.6713 1.01
78a -7.1215 101a 1.6976 1.61
78a -7.1215 103a 1.8634 2.92
78a -7.1215 104a 1.9791 3.13
78a -7.1215 105a 2.0268 1.36
79a -7.1065 101a 1.6976 2.79

140 singlet∆E (eV): 8.42Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.2079 86a -0.0468 39.15
76a -8.4795 89a 0.5414 4.41
76a -8.4795 90a 0.6760 7.42
76a -8.4795 93a 0.8259 2.39
77a -7.2332 102a 1.7851 6.08
78a -7.1215 98a 1.4433 1.2
78a -7.1215 102a 1.7851 1.9
78a -7.1215 103a 1.8634 2.48
78a -7.1215 106a 2.1424 5.52
79a -7.1065 103a 1.8634 1.43

141 singlet∆E (eV): 8.44Osc. strength : 9.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 1.99
74a -9.2079 86a -0.0468 36.44
76a -8.4795 89a 0.5414 5.04
76a -8.4795 90a 0.6760 3.67
76a -8.4795 93a 0.8259 1.73
77a -7.2332 102a 1.7851 3.78
78a -7.1215 100a 1.6713 2.61
78a -7.1215 102a 1.7851 2.23
78a -7.1215 103a 1.8634 12.03
79a -7.1065 103a 1.8634 1.1

142 singlet∆E (eV): 8.44Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 86a -0.0468 15.72
74a -9.2079 86a -0.0468 1.05
77a -7.2332 100a 1.6713 1.03
77a -7.2332 102a 1.7851 3.39
77a -7.2332 103a 1.8634 22.02
78a -7.1215 98a 1.4433 2.39
78a -7.1215 101a 1.6976 1.42
78a -7.1215 105a 2.0268 2.75
78a -7.1215 106a 2.1424 7.33
78a -7.1215 108a 2.2483 1.36

143 singlet∆E (eV): 8.45Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.2079 86a -0.0468 1.21
76a -8.4795 89a 0.5414 2.5
76a -8.4795 90a 0.6760 1.7
77a -7.2332 102a 1.7851 7.42
78a -7.1215 100a 1.6713 8.14
78a -7.1215 101a 1.6976 2.02
78a -7.1215 102a 1.7851 6.73
78a -7.1215 103a 1.8634 32.96
79a -7.1065 100a 1.6713 2.19
79a -7.1065 103a 1.8634 7.4

144 singlet∆E (eV): 8.46Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 1.09
73a -9.2407 86a -0.0468 58.47
73a -9.2407 87a 0.1892 1.14
74a -9.2079 86a -0.0468 5.65
77a -7.2332 103a 1.8634 5.75
78a -7.1215 103a 1.8634 1.1
78a -7.1215 106a 2.1424 4.26
79a -7.1065 107a 2.2170 2.27
80a -7.0015 107a 2.2170 1.21

145 singlet∆E (eV): 8.47Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 4.35
70a -10.5796 84a -1.4994 1.05
74a -9.2079 86a -0.0468 2.58
75a -8.6301 89a 0.5414 1.46
76a -8.4795 90a 0.6760 3.44
76a -8.4795 93a 0.8259 1.46
77a -7.2332 99a 1.4964 1.4
77a -7.2332 103a 1.8634 15.75
77a -7.2332 106a 2.1424 1.89
78a -7.1215 103a 1.8634 4.15

146 singlet∆E (eV): 8.48Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6050 81a -2.1894 1.21
67a -11.6050 82a -1.9295 1.83
68a -11.4599 82a -1.9295 4.58
69a -10.8282 84a -1.4994 11.57
73a -9.2407 86a -0.0468 6.4
77a -7.2332 100a 1.6713 1.11
77a -7.2332 103a 1.8634 1.42
77a -7.2332 104a 1.9791 1.05
77a -7.2332 107a 2.2170 1.81
78a -7.1215 103a 1.8634 1.28

147 singlet∆E (eV): 8.48Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 82a -1.9295 2.16
67a -11.6050 82a -1.9295 1.53
68a -11.4599 82a -1.9295 28.84
69a -10.8282 84a -1.4994 21.72
76a -8.4795 90a 0.6760 2.06
77a -7.2332 103a 1.8634 1.49
78a -7.1215 103a 1.8634 3.76
78a -7.1215 104a 1.9791 1.52
78a -7.1215 106a 2.1424 3.04
79a -7.1065 101a 1.6976 2.53

148 singlet∆E (eV): 8.49Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 84a -1.4994 1.11
75a -8.6301 89a 0.5414 2.9
75a -8.6301 93a 0.8259 1.06
77a -7.2332 100a 1.6713 1.77
77a -7.2332 103a 1.8634 16.76
77a -7.2332 104a 1.9791 1.02
77a -7.2332 105a 2.0268 1.47
77a -7.2332 106a 2.1424 2.55
77a -7.2332 107a 2.2170 1.46
78a -7.1215 101a 1.6976 1.01

149 singlet∆E (eV): 8.50Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 84a -1.4994 2.39
74a -9.2079 87a 0.1892 1.2
75a -8.6301 87a 0.1892 1.01
75a -8.6301 89a 0.5414 3.76
75a -8.6301 90a 0.6760 2.48
75a -8.6301 92a 0.7757 1.51
75a -8.6301 93a 0.8259 5.51
75a -8.6301 94a 0.9013 4.14
76a -8.4795 90a 0.6760 17.65
76a -8.4795 91a 0.7135 1.75

150 singlet∆E (eV): 8.51Osc. strength : 5.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 4.15
69a -10.8282 83a -1.5736 1.57
73a -9.2407 86a -0.0468 1.09
75a -8.6301 89a 0.5414 1.37
77a -7.2332 103a 1.8634 1
77a -7.2332 106a 2.1424 1.41
78a -7.1215 106a 2.1424 3.58
78a -7.1215 107a 2.2170 3.3
78a -7.1215 108a 2.2483 1.05
79a -7.1065 98a 1.4433 1.58

151 singlet∆E (eV): 8.52Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.8282 84a -1.4994 1.72
75a -8.6301 89a 0.5414 8.69
75a -8.6301 90a 0.6760 8.72
75a -8.6301 92a 0.7757 1.51
75a -8.6301 93a 0.8259 17.86
75a -8.6301 94a 0.9013 1.05
75a -8.6301 95a 0.9628 3.28
76a -8.4795 87a 0.1892 2.04
76a -8.4795 89a 0.5414 1.35
76a -8.4795 90a 0.6760 3.27

152 singlet∆E (eV): 8.52Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 4.72
69a -10.8282 83a -1.5736 2.06
69a -10.8282 84a -1.4994 14.36
75a -8.6301 93a 0.8259 1.02
78a -7.1215 102a 1.7851 1.04
78a -7.1215 104a 1.9791 11.72
79a -7.1065 102a 1.7851 6.26
79a -7.1065 103a 1.8634 1.75
79a -7.1065 104a 1.9791 21.82
79a -7.1065 105a 2.0268 14.48

153 singlet∆E (eV): 8.53Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 3.13
69a -10.8282 83a -1.5736 1.09
69a -10.8282 84a -1.4994 7.22
75a -8.6301 89a 0.5414 1.7
75a -8.6301 90a 0.6760 1.21
76a -8.4795 91a 0.7135 2.68
77a -7.2332 103a 1.8634 1.1
78a -7.1215 103a 1.8634 1.44
78a -7.1215 104a 1.9791 53
78a -7.1215 105a 2.0268 3.4

154 singlet∆E (eV): 8.54Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 7.77
69a -10.8282 83a -1.5736 2.74
69a -10.8282 84a -1.4994 16.62
73a -9.2407 86a -0.0468 1.1
75a -8.6301 89a 0.5414 5.59
75a -8.6301 90a 0.6760 7.12
76a -8.4795 91a 0.7135 12.36
76a -8.4795 92a 0.7757 1.35
76a -8.4795 93a 0.8259 3.59
78a -7.1215 105a 2.0268 1.54

155 singlet∆E (eV): 8.54Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 82a -1.9295 2.66
69a -10.8282 84a -1.4994 2.91
75a -8.6301 89a 0.5414 6.58
75a -8.6301 90a 0.6760 27.44
76a -8.4795 91a 0.7135 8.6
76a -8.4795 92a 0.7757 7.33
76a -8.4795 93a 0.8259 1.35
76a -8.4795 95a 0.9628 1.6
78a -7.1215 104a 1.9791 6.74
78a -7.1215 105a 2.0268 2.39

156 singlet∆E (eV): 8.55Osc. strength : 4.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 89a 0.5414 2.06
75a -8.6301 92a 0.7757 8.8
76a -8.4795 90a 0.6760 3.57
76a -8.4795 91a 0.7135 3.42
76a -8.4795 92a 0.7757 1.22
76a -8.4795 93a 0.8259 17.31
77a -7.2332 99a 1.4964 1.26
77a -7.2332 101a 1.6976 1.51
77a -7.2332 104a 1.9791 39.68
80a -7.0015 105a 2.0268 1.27

157 singlet∆E (eV): 8.56Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 88a 0.2338 1.76
75a -8.6301 89a 0.5414 18.76
75a -8.6301 90a 0.6760 18.27
75a -8.6301 92a 0.7757 2.38
76a -8.4795 91a 0.7135 21.78
76a -8.4795 92a 0.7757 9.94
76a -8.4795 94a 0.9013 7.79
76a -8.4795 95a 0.9628 2.08
78a -7.1215 104a 1.9791 1.53
80a -7.0015 107a 2.2170 1.22

158 singlet∆E (eV): 8.59Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 87a 0.1892 4.1
74a -9.2079 87a 0.1892 8.44
74a -9.2079 88a 0.2338 1.81
75a -8.6301 92a 0.7757 2.18
75a -8.6301 94a 0.9013 1.17
75a -8.6301 95a 0.9628 1.48
76a -8.4795 94a 0.9013 16.88
77a -7.2332 103a 1.8634 1.91
77a -7.2332 106a 2.1424 7.55
79a -7.1065 106a 2.1424 1.13

159 singlet∆E (eV): 8.60Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 83a -1.5736 1.22
73a -9.2407 87a 0.1892 4.15
74a -9.2079 87a 0.1892 35.4
74a -9.2079 88a 0.2338 6.14
75a -8.6301 91a 0.7135 2.73
75a -8.6301 94a 0.9013 5.05
75a -8.6301 95a 0.9628 2.89
76a -8.4795 92a 0.7757 9.42
76a -8.4795 94a 0.9013 4.59
77a -7.2332 107a 2.2170 2.46

160 singlet∆E (eV): 8.61Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 89a 0.5414 1.73
75a -8.6301 91a 0.7135 7.64
75a -8.6301 92a 0.7757 2.45
75a -8.6301 94a 0.9013 1.2
76a -8.4795 91a 0.7135 1.24
76a -8.4795 92a 0.7757 3.38
76a -8.4795 94a 0.9013 14.2
76a -8.4795 95a 0.9628 11.24
77a -7.2332 102a 1.7851 3.76
77a -7.2332 103a 1.8634 2.05

161 singlet∆E (eV): 8.62Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 85a -0.3505 1.31
73a -9.2407 88a 0.2338 1.2
74a -9.2079 87a 0.1892 14.59
74a -9.2079 88a 0.2338 1.15
75a -8.6301 91a 0.7135 24.73
75a -8.6301 95a 0.9628 2.16
76a -8.4795 92a 0.7757 7.22
76a -8.4795 93a 0.8259 1.4
76a -8.4795 94a 0.9013 5.49
76a -8.4795 95a 0.9628 4.03

162 singlet∆E (eV): 8.64Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 91a 0.7135 10.99
75a -8.6301 92a 0.7757 2.63
76a -8.4795 94a 0.9013 5.43
76a -8.4795 95a 0.9628 5.15
77a -7.2332 102a 1.7851 1.85
77a -7.2332 105a 2.0268 30.34
77a -7.2332 106a 2.1424 3.16
77a -7.2332 107a 2.2170 1.02
77a -7.2332 108a 2.2483 1.01
78a -7.1215 105a 2.0268 4.1

163 singlet∆E (eV): 8.65Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 82a -1.9295 1.45
66a -11.6277 83a -1.5736 2.14
73a -9.2407 87a 0.1892 3.61
73a -9.2407 88a 0.2338 1.48
75a -8.6301 91a 0.7135 6.33
77a -7.2332 105a 2.0268 5.3
78a -7.1215 99a 1.4964 1.13
78a -7.1215 102a 1.7851 1.37
78a -7.1215 105a 2.0268 33.71
78a -7.1215 106a 2.1424 6.72

164 singlet∆E (eV): 8.66Osc. strength : 3.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 85a -0.3505 1.21
73a -9.2407 87a 0.1892 8
73a -9.2407 88a 0.2338 4.41
74a -9.2079 88a 0.2338 9.15
75a -8.6301 91a 0.7135 6.68
75a -8.6301 95a 0.9628 3.06
76a -8.4795 92a 0.7757 5.34
76a -8.4795 93a 0.8259 1.78
76a -8.4795 95a 0.9628 17.44
76a -8.4795 96a 1.2570 1.11

165 singlet∆E (eV): 8.66Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6050 84a -1.4994 1.22
73a -9.2407 85a -0.3505 2.36
73a -9.2407 87a 0.1892 13.4
73a -9.2407 88a 0.2338 9.81
74a -9.2079 87a 0.1892 4.9
74a -9.2079 88a 0.2338 14.76
75a -8.6301 91a 0.7135 9.35
75a -8.6301 95a 0.9628 2.81
76a -8.4795 95a 0.9628 4.6
77a -7.2332 105a 2.0268 3.43

166 singlet∆E (eV): 8.67Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 82a -1.9295 3.92
66a -11.6277 83a -1.5736 6.39
66a -11.6277 84a -1.4994 1.75
68a -11.4599 83a -1.5736 1.27
73a -9.2407 87a 0.1892 1.61
73a -9.2407 88a 0.2338 1.27
74a -9.2079 87a 0.1892 1.68
74a -9.2079 88a 0.2338 3.02
75a -8.6301 91a 0.7135 4.12
77a -7.2332 107a 2.2170 1.08

167 singlet∆E (eV): 8.67Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 82a -1.9295 1.05
66a -11.6277 83a -1.5736 2.29
73a -9.2407 88a 0.2338 2.54
74a -9.2079 88a 0.2338 1.47
75a -8.6301 91a 0.7135 1.24
78a -7.1215 102a 1.7851 3.89
78a -7.1215 105a 2.0268 4.22
78a -7.1215 107a 2.2170 20.18
78a -7.1215 108a 2.2483 7.88
78a -7.1215 109a 2.3866 1.9

168 singlet∆E (eV): 8.68Osc. strength : 3.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 82a -1.9295 3.4
66a -11.6277 83a -1.5736 6.83
66a -11.6277 84a -1.4994 1.84
68a -11.4599 83a -1.5736 1.64
73a -9.2407 88a 0.2338 1.48
75a -8.6301 91a 0.7135 1.29
75a -8.6301 95a 0.9628 3.58
76a -8.4795 92a 0.7757 1.72
76a -8.4795 93a 0.8259 1.36
76a -8.4795 95a 0.9628 12.09

169 singlet∆E (eV): 8.70Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6050 82a -1.9295 9.57
67a -11.6050 83a -1.5736 8.55
67a -11.6050 84a -1.4994 14.13
69a -10.8282 84a -1.4994 1.33
73a -9.2407 85a -0.3505 1.13
73a -9.2407 87a 0.1892 21.85
73a -9.2407 88a 0.2338 6.14
74a -9.2079 87a 0.1892 1.67
74a -9.2079 88a 0.2338 5.43
76a -8.4795 94a 0.9013 1.5

170 singlet∆E (eV): 8.70Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6050 82a -1.9295 5.64
67a -11.6050 83a -1.5736 5.09
67a -11.6050 84a -1.4994 8.89
73a -9.2407 87a 0.1892 8.51
73a -9.2407 88a 0.2338 2.98
74a -9.2079 85a -0.3505 1.69
74a -9.2079 88a 0.2338 32.48
74a -9.2079 89a 0.5414 1.61
77a -7.2332 106a 2.1424 1.88
77a -7.2332 107a 2.2170 2.62

171 singlet∆E (eV): 8.71Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 87a 0.1892 2.37
73a -9.2407 88a 0.2338 5.13
74a -9.2079 87a 0.1892 2.82
74a -9.2079 88a 0.2338 1.29
75a -8.6301 91a 0.7135 1.43
76a -8.4795 95a 0.9628 1.48
77a -7.2332 102a 1.7851 1.06
77a -7.2332 105a 2.0268 3.84
77a -7.2332 106a 2.1424 1.75
77a -7.2332 107a 2.2170 15.8

172 singlet∆E (eV): 8.71Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 82a -1.9295 2.38
66a -11.6277 83a -1.5736 6.5
66a -11.6277 84a -1.4994 1.6
67a -11.6050 82a -1.9295 1.56
67a -11.6050 84a -1.4994 1.88
68a -11.4599 83a -1.5736 3.55
73a -9.2407 87a 0.1892 5.94
73a -9.2407 88a 0.2338 9.6
74a -9.2079 88a 0.2338 3.1
77a -7.2332 106a 2.1424 12.06

173 singlet∆E (eV): 8.73Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 82a -1.9295 5.4
66a -11.6277 83a -1.5736 6.97
66a -11.6277 84a -1.4994 3.24
67a -11.6050 82a -1.9295 2.05
67a -11.6050 83a -1.5736 5.33
67a -11.6050 84a -1.4994 3.51
68a -11.4599 84a -1.4994 1.41
73a -9.2407 87a 0.1892 1.36
73a -9.2407 88a 0.2338 34.63
74a -9.2079 87a 0.1892 1.08

174 singlet∆E (eV): 8.74Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 88a 0.2338 1.76
75a -8.6301 91a 0.7135 2.36
77a -7.2332 102a 1.7851 1.7
77a -7.2332 104a 1.9791 1.11
77a -7.2332 105a 2.0268 5.87
77a -7.2332 106a 2.1424 3.46
77a -7.2332 107a 2.2170 20.46
77a -7.2332 108a 2.2483 4.76
80a -7.0015 105a 2.0268 2.35
80a -7.0015 106a 2.1424 5.54

175 singlet∆E (eV): 8.76Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 92a 0.7757 1.65
75a -8.6301 94a 0.9013 1.2
77a -7.2332 107a 2.2170 1.29
78a -7.1215 104a 1.9791 1.25
78a -7.1215 105a 2.0268 1.83
78a -7.1215 107a 2.2170 16.02
78a -7.1215 108a 2.2483 16.62
78a -7.1215 110a 2.5028 1.41
79a -7.1065 105a 2.0268 2.8
79a -7.1065 106a 2.1424 9.06

176 singlet∆E (eV): 8.77Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 83a -1.5736 1.43
67a -11.6050 83a -1.5736 1.26
73a -9.2407 88a 0.2338 2.6
75a -8.6301 92a 0.7757 2.48
75a -8.6301 94a 0.9013 6.96
76a -8.4795 94a 0.9013 1.43
77a -7.2332 107a 2.2170 1.19
78a -7.1215 105a 2.0268 2.94
78a -7.1215 106a 2.1424 4.2
78a -7.1215 107a 2.2170 4.9

177 singlet∆E (eV): 8.79Osc. strength : 9.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -9.2079 87a 0.1892 1.13
75a -8.6301 92a 0.7757 16.82
75a -8.6301 94a 0.9013 30.93
76a -8.4795 88a 0.2338 1.02
76a -8.4795 93a 0.8259 1.31
76a -8.4795 94a 0.9013 9.23
76a -8.4795 97a 1.2913 1.31
76a -8.4795 98a 1.4433 2.24
77a -7.2332 107a 2.2170 1.62
77a -7.2332 108a 2.2483 1.18

178 singlet∆E (eV): 8.80Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -11.6050 84a -1.4994 1.38
75a -8.6301 92a 0.7757 3.94
75a -8.6301 95a 0.9628 13.76
76a -8.4795 92a 0.7757 1.8
76a -8.4795 95a 0.9628 3.2
76a -8.4795 99a 1.4964 1.31
77a -7.2332 106a 2.1424 2.49
77a -7.2332 108a 2.2483 10.03
77a -7.2332 110a 2.5028 2.86
78a -7.1215 107a 2.2170 2.04

179 singlet∆E (eV): 8.81Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 90a 0.6760 2.05
75a -8.6301 94a 0.9013 2.81
75a -8.6301 95a 0.9628 24.54
76a -8.4795 93a 0.8259 1.96
76a -8.4795 95a 0.9628 3.5
77a -7.2332 106a 2.1424 4.78
77a -7.2332 107a 2.2170 3.64
77a -7.2332 110a 2.5028 2.54
79a -7.1065 110a 2.5028 1.77
80a -7.0015 110a 2.5028 12.67

180 singlet∆E (eV): 8.82Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 108a 2.2483 16.56
78a -7.1215 109a 2.3866 24.32
78a -7.1215 112a 2.6132 9.95
78a -7.1215 113a 2.6518 7.21
78a -7.1215 114a 2.7303 2.82
78a -7.1215 116a 2.8853 1.03
79a -7.1065 108a 2.2483 10.19
79a -7.1065 110a 2.5028 2.18
79a -7.1065 112a 2.6132 3.71
79a -7.1065 113a 2.6518 5.94

181 singlet∆E (eV): 8.83Osc. strength : 5.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 92a 0.7757 1.66
75a -8.6301 95a 0.9628 3.21
76a -8.4795 95a 0.9628 1.02
77a -7.2332 106a 2.1424 1.24
77a -7.2332 108a 2.2483 2.41
78a -7.1215 108a 2.2483 9.56
78a -7.1215 109a 2.3866 1.64
78a -7.1215 110a 2.5028 3.51
78a -7.1215 112a 2.6132 1.72
78a -7.1215 113a 2.6518 3.51

182 singlet∆E (eV): 8.84Osc. strength : 3.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 92a 0.7757 5.99
75a -8.6301 95a 0.9628 5.55
76a -8.4795 95a 0.9628 2.06
77a -7.2332 107a 2.2170 4.28
77a -7.2332 108a 2.2483 25.26
77a -7.2332 109a 2.3866 3.13
77a -7.2332 112a 2.6132 2.46
77a -7.2332 114a 2.7303 1.93
80a -7.0015 109a 2.3866 5.85
80a -7.0015 110a 2.5028 1.09

183 singlet∆E (eV): 8.86Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -7.2332 107a 2.2170 1.21
78a -7.1215 107a 2.2170 1.52
78a -7.1215 108a 2.2483 2.35
78a -7.1215 110a 2.5028 6.98
78a -7.1215 111a 2.5697 2.36
78a -7.1215 115a 2.8193 1.46
79a -7.1065 106a 2.1424 1.62
79a -7.1065 107a 2.2170 3.13
79a -7.1065 108a 2.2483 9.11
79a -7.1065 109a 2.3866 1.93

184 singlet∆E (eV): 8.86Osc. strength : 7.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 90a 0.6760 1.21
75a -8.6301 94a 0.9013 1.73
75a -8.6301 95a 0.9628 2.74
77a -7.2332 105a 2.0268 2.06
77a -7.2332 107a 2.2170 1.82
77a -7.2332 108a 2.2483 6.65
77a -7.2332 109a 2.3866 22.22
77a -7.2332 111a 2.5697 1.26
77a -7.2332 112a 2.6132 1.68
80a -7.0015 108a 2.2483 1.11

185 singlet∆E (eV): 8.89Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 90a 0.6760 3.05
75a -8.6301 93a 0.8259 2.48
76a -8.4795 92a 0.7757 1.05
76a -8.4795 93a 0.8259 1.4
76a -8.4795 94a 0.9013 1.86
76a -8.4795 96a 1.2570 1.47
77a -7.2332 102a 1.7851 1.16
77a -7.2332 106a 2.1424 3.87
77a -7.2332 107a 2.2170 4.2
77a -7.2332 108a 2.2483 1.14

186 singlet∆E (eV): 8.91Osc. strength : 6.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -8.6301 90a 0.6760 6.53
75a -8.6301 92a 0.7757 4.8
75a -8.6301 93a 0.8259 32.56
75a -8.6301 94a 0.9013 1.23
75a -8.6301 96a 1.2570 1.49
76a -8.4795 92a 0.7757 12.73
76a -8.4795 94a 0.9013 9.33
76a -8.4795 95a 0.9628 1.88
77a -7.2332 107a 2.2170 1.47
77a -7.2332 108a 2.2483 2.12

187 singlet∆E (eV): 8.92Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 83a -1.5736 1.48
75a -8.6301 91a 0.7135 3.46
75a -8.6301 92a 0.7757 17.08
75a -8.6301 93a 0.8259 2.83
75a -8.6301 94a 0.9013 23.67
75a -8.6301 95a 0.9628 10.16
76a -8.4795 90a 0.6760 3.49
76a -8.4795 92a 0.7757 1.48
76a -8.4795 93a 0.8259 14.68
76a -8.4795 95a 0.9628 1.29

188 singlet∆E (eV): 8.94Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 83a -1.5736 1.46
75a -8.6301 91a 0.7135 1.35
75a -8.6301 92a 0.7757 2.74
75a -8.6301 93a 0.8259 17.09
76a -8.4795 92a 0.7757 1.11
76a -8.4795 93a 0.8259 4.02
76a -8.4795 97a 1.2913 1.51
77a -7.2332 105a 2.0268 2.26
77a -7.2332 106a 2.1424 3.42
77a -7.2332 108a 2.2483 2.95

189 singlet∆E (eV): 8.94Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -12.3675 81a -2.1894 5.14
65a -12.1899 81a -2.1894 3.38
66a -11.6277 82a -1.9295 2.19
66a -11.6277 83a -1.5736 9.66
67a -11.6050 83a -1.5736 1.38
68a -11.4599 83a -1.5736 47.63
68a -11.4599 84a -1.4994 1.72
75a -8.6301 92a 0.7757 2.04
80a -7.0015 111a 2.5697 1.1

190 singlet∆E (eV): 8.96Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 105a 2.0268 1.8
78a -7.1215 107a 2.2170 6.36
78a -7.1215 109a 2.3866 2.38
78a -7.1215 110a 2.5028 7.96
78a -7.1215 111a 2.5697 25.85
78a -7.1215 112a 2.6132 2.58
78a -7.1215 113a 2.6518 7.37
78a -7.1215 115a 2.8193 3.96
78a -7.1215 117a 2.9144 3.57
78a -7.1215 122a 3.2739 1.55

191 singlet∆E (eV): 8.97Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 83a -1.5736 2.42
75a -8.6301 92a 0.7757 1.83
76a -8.4795 96a 1.2570 3.78
76a -8.4795 97a 1.2913 1.72
77a -7.2332 105a 2.0268 1.23
77a -7.2332 108a 2.2483 7.13
77a -7.2332 109a 2.3866 4.54
77a -7.2332 113a 2.6518 3.74
77a -7.2332 114a 2.7303 6.08
78a -7.1215 107a 2.2170 1.29

192 singlet∆E (eV): 8.98Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.1899 81a -2.1894 1.02
66a -11.6277 82a -1.9295 1.04
68a -11.4599 83a -1.5736 1.02
76a -8.4795 96a 1.2570 1.87
77a -7.2332 103a 1.8634 1.03
77a -7.2332 106a 2.1424 1.87
77a -7.2332 107a 2.2170 1.54
77a -7.2332 108a 2.2483 7.81
77a -7.2332 109a 2.3866 10.55
77a -7.2332 112a 2.6132 2.65

193 singlet∆E (eV): 8.99Osc. strength : 5.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -7.1215 106a 2.1424 1.6
78a -7.1215 112a 2.6132 1.52
78a -7.1215 113a 2.6518 2.53
78a -7.1215 114a 2.7303 7.21
78a -7.1215 115a 2.8193 2.08
78a -7.1215 116a 2.8853 1.21
79a -7.1065 105a 2.0268 1.49
79a -7.1065 106a 2.1424 5.15
79a -7.1065 107a 2.2170 1.71
79a -7.1065 108a 2.2483 1.78

194 singlet∆E (eV): 9.00Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -11.4599 83a -1.5736 1.18
71a -10.3870 86a -0.0468 2.44
72a -10.2236 85a -0.3505 76.2
72a -10.2236 88a 0.2338 1.55
74a -9.2079 90a 0.6760 1.44

195 singlet∆E (eV): 9.01Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.1899 81a -2.1894 3.72
66a -11.6277 82a -1.9295 1.28
67a -11.6050 81a -2.1894 7.72
67a -11.6050 82a -1.9295 12.75
67a -11.6050 84a -1.4994 1.03
68a -11.4599 83a -1.5736 4.4
68a -11.4599 84a -1.4994 2.47
73a -9.2407 89a 0.5414 1.29
75a -8.6301 92a 0.7757 1.3
75a -8.6301 98a 1.4433 1.37

196 singlet∆E (eV): 9.02Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 81a -2.1894 2.34
66a -11.6277 82a -1.9295 1.56
67a -11.6050 81a -2.1894 4.91
67a -11.6050 82a -1.9295 11.18
67a -11.6050 84a -1.4994 2
76a -8.4795 96a 1.2570 1.53
78a -7.1215 105a 2.0268 1.04
78a -7.1215 106a 2.1424 4.49
78a -7.1215 108a 2.2483 8.34
78a -7.1215 109a 2.3866 6.04

197 singlet∆E (eV): 9.02Osc. strength : 3.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -12.8374 81a -2.1894 1.13
66a -11.6277 81a -2.1894 1.06
67a -11.6050 81a -2.1894 11.66
67a -11.6050 82a -1.9295 21.38
67a -11.6050 83a -1.5736 2.11
67a -11.6050 84a -1.4994 4.86
76a -8.4795 96a 1.2570 6.26
76a -8.4795 97a 1.2913 5.06
78a -7.1215 108a 2.2483 3.73
78a -7.1215 109a 2.3866 1.33

198 singlet∆E (eV): 9.03Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.6277 82a -1.9295 1.92
76a -8.4795 96a 1.2570 3.69
77a -7.2332 106a 2.1424 4.4
77a -7.2332 107a 2.2170 1.95
77a -7.2332 109a 2.3866 1.41
77a -7.2332 110a 2.5028 20.38
77a -7.2332 111a 2.5697 3.32
77a -7.2332 112a 2.6132 3.05
77a -7.2332 115a 2.8193 1
79a -7.1065 111a 2.5697 2.12

199 singlet∆E (eV): 9.04Osc. strength : 7.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -12.1899 81a -2.1894 16.65
65a -12.1899 82a -1.9295 1.09
66a -11.6277 81a -2.1894 6.35
66a -11.6277 82a -1.9295 15.1
66a -11.6277 83a -1.5736 4.67
68a -11.4599 82a -1.9295 1.35
68a -11.4599 83a -1.5736 1.87
68a -11.4599 84a -1.4994 10.87
76a -8.4795 96a 1.2570 20.32

200 singlet∆E (eV): 9.06Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -9.2407 87a 0.1892 1.49
73a -9.2407 89a 0.5414 1.31
73a -9.2407 90a 0.6760 1.02
74a -9.2079 87a 0.1892 1.21
74a -9.2079 89a 0.5414 65.22
74a -9.2079 90a 0.6760 7.72
74a -9.2079 94a 0.9013 1.67
74a -9.2079 95a 0.9628 2.53
76a -8.4795 97a 1.2913 3

Final results

Total Energy -1663.52728949 Eh
Final Single Point Energy -1663.43187049
CPCM Dielectric -0.39085055 Eh
Nuclear Repulsion 1907.9734655 Eh

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