GENERAL INFO

Title: /Principal_dataset/3n 3n-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328598
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H8N6O2S2
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 -4

Bond distances

Atom1 Atom2 Distance
S1 C16 1.749206
S2 C14 1.748963
N3 H21 1.007018
N3 C17 1.371366
N3 H22 1.018278
N4 H23 1.023149
N4 C11 1.365304
N4 H24 1.006878
O5 C20 1.286610
O6 C10 1.288401
C7 C9 1.516086
C7 H25 1.092725
C7 C19 1.519196
C7 C8 1.530850
C8 H27 1.094066
C8 H26 1.088311
C8 H28 1.094297
C9 C11 1.393564
C9 C10 1.418642
C10 N12 1.359052
C11 N13 1.346536
N12 C14 1.337854
N13 C14 1.341964
N15 C16 1.342685
N15 C17 1.344141
C16 N18 1.336674
C17 C19 1.395043
N18 C20 1.360413
C19 C20 1.417604

Solvation input

CPCM Dielectric -0.91430935Eh

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 -1660.75559085 Eh
Nuclear Repulsion 1758.26585670 Eh
Electronic Energy -3419.02144755 Eh
One Electron Energy -5856.56463029 Eh
Two Electron Energy 2437.54318274 Eh
Potential Energy -3315.33551616 Eh
Kinetic Energy 1654.57992531 Eh
Virial Ratio 2.00373247

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.18071 -2.14525 1.03546
y -0.57457 0.14332 -0.43125
z 10.57577 -7.47938 3.09639
μ [Debye] 8.37089

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 -61.032509 0.00 0 0.0000
1 singlet -60.887881 3.94 31742 315.045 5.27E-03 -1.35E-01 1.65E-01 9.43E-02 2.33E-01
2 singlet -60.881166 4.12 33216 301.065 8.94E-02 2.60E-01 -1.50E-01 8.92E-01 9.41E-01
3 singlet -60.877558 4.22 34008 294.055 3.75E-02 1.70E-01 5.62E-01 -1.37E-01 6.03E-01
4 singlet -60.877478 4.22 34025 293.904 3.88E-02 -2.04E-01 -5.46E-01 -1.90E-01 6.13E-01
5 singlet -60.873739 4.32 34846 286.983 2.31E-01 1.33 -4.84E-01 -4.12E-01 1.48
6 singlet -60.873054 4.34 34996 285.749 1.09E-01 -9.32E-01 2.43E-01 3.24E-01 1.01
7 singlet -60.872718 4.35 35070 285.149 3.36E-01 1.68 -2.97E-01 -4.64E-01 1.77
8 singlet -60.868875 4.45 35913 278.451 1.10E-01 -9.16E-01 -1.31E-01 3.93E-01 1.00
9 singlet -60.867182 4.50 36285 275.601 8.71E-04 8.86E-02 -6.55E-03 1.47E-03 8.89E-02
10 singlet -60.865884 4.53 36570 273.453 2.15E-02 3.73E-01 -6.20E-02 2.25E-01 4.40E-01
11 singlet -60.863710 4.59 37047 269.930 2.73E-02 1.06E-01 3.91E-02 -4.79E-01 4.92E-01
12 singlet -60.862411 4.63 37332 267.870 1.18E-02 1.42E-01 -5.06E-02 2.85E-01 3.23E-01
13 singlet -60.860410 4.68 37771 264.756 2.48E-02 -4.62E-02 -4.57E-01 7.55E-02 4.65E-01
14 singlet -60.860117 4.69 37835 264.305 9.53E-02 -1.79E-01 1.84E-01 -8.73E-01 9.10E-01
15 singlet -60.860053 4.69 37849 264.207 8.06E-02 3.20E-01 4.32E-02 7.72E-01 8.37E-01
16 singlet -60.858411 4.74 38210 261.715 5.28E-02 -2.28E-01 -6.18E-01 -1.42E-01 6.74E-01
17 singlet -60.857463 4.76 38418 260.298 4.75E-02 2.27E-01 5.75E-01 -1.56E-01 6.38E-01
18 singlet -60.855268 4.82 38900 257.074 1.07E-02 -2.84E-01 -9.92E-02 1.37E-02 3.01E-01
19 singlet -60.853362 4.87 39318 254.339 1.47E-02 -3.13E-01 5.29E-02 -1.49E-01 3.51E-01
20 singlet -60.853036 4.88 39389 253.878 9.80E-03 -2.65E-02 -1.64E-02 -2.84E-01 2.86E-01
21 singlet -60.852012 4.91 39614 252.438 4.10E-04 -5.18E-02 2.64E-02 -5.08E-03 5.84E-02
22 singlet -60.851535 4.92 39719 251.771 6.73E-04 -5.44E-02 4.01E-02 3.16E-02 7.46E-02
23 singlet -60.850826 4.94 39874 250.790 2.52E-03 1.14E-01 -8.76E-03 -8.78E-02 1.44E-01
24 singlet -60.850667 4.95 39909 250.570 2.67E-03 8.99E-02 -4.89E-02 1.07E-01 1.48E-01
25 singlet -60.849199 4.99 40232 248.563 1.29E-02 -2.60E-01 1.51E-01 1.24E-01 3.25E-01
26 singlet -60.848754 5.00 40329 247.961 7.71E-03 2.43E-01 -3.90E-02 4.45E-02 2.50E-01
27 singlet -60.848312 5.01 40426 247.366 6.14E-03 1.07E-01 -1.18E-01 -1.56E-01 2.23E-01
28 singlet -60.847677 5.03 40566 246.516 3.75E-02 -4.68E-01 9.97E-02 2.74E-01 5.51E-01
29 singlet -60.846887 5.05 40739 245.467 4.05E-03 -1.44E-01 -8.85E-02 6.41E-02 1.81E-01
30 singlet -60.846499 5.06 40824 244.955 1.92E-03 -9.65E-02 -3.55E-02 -7.03E-02 1.24E-01
31 singlet -60.846157 5.07 40899 244.505 2.24E-03 -9.23E-02 9.76E-02 7.36E-03 1.34E-01
32 singlet -60.845039 5.10 41145 243.047 2.21E-02 -3.95E-01 1.34E-01 -5.11E-02 4.20E-01
33 singlet -60.844356 5.12 41295 242.165 2.66E-02 1.94E-02 -3.08E-02 4.59E-01 4.60E-01
34 singlet -60.842390 5.17 41726 239.661 2.76E-02 3.21E-01 -1.97E-01 2.75E-01 4.67E-01
35 singlet -60.842123 5.18 41785 239.325 3.91E-02 -1.06E-01 1.09E-02 5.45E-01 5.55E-01
36 singlet -60.840975 5.21 42037 237.890 8.37E-03 -2.45E-01 -6.58E-02 3.21E-02 2.56E-01
37 singlet -60.840672 5.22 42103 237.514 1.04E-03 -4.21E-03 -5.53E-03 9.02E-02 9.05E-02
38 singlet -60.839713 5.25 42314 236.333 1.42E-02 1.05E-01 -7.22E-02 -3.08E-01 3.33E-01
39 singlet -60.838597 5.28 42558 234.973 6.35E-02 6.69E-01 -1.64E-01 -1.28E-01 7.01E-01
40 singlet -60.837853 5.30 42722 234.075 7.58E-04 -5.92E-02 4.82E-02 2.15E-03 7.64E-02
41 singlet -60.837769 5.30 42740 233.974 6.87E-05 -8.16E-03 -1.44E-02 -1.59E-02 2.30E-02
42 singlet -60.837494 5.31 42801 233.644 1.36E-02 2.54E-01 -1.27E-01 -1.55E-01 3.24E-01
43 singlet -60.835718 5.35 43190 231.535 2.56E-02 -7.88E-02 -4.34E-01 5.51E-03 4.42E-01
44 singlet -60.835315 5.37 43279 231.063 3.89E-03 -4.96E-02 -1.52E-01 6.22E-02 1.72E-01
45 singlet -60.835102 5.37 43326 230.813 4.14E-03 8.98E-02 1.46E-01 4.49E-02 1.77E-01
46 singlet -60.834938 5.38 43362 230.621 9.79E-04 8.02E-02 -1.37E-02 -2.83E-02 8.62E-02
47 singlet -60.832430 5.44 43912 227.730 1.69E-02 3.21E-01 -1.22E-01 9.26E-02 3.56E-01
48 singlet -60.832286 5.45 43944 227.567 1.69E-02 1.37E-01 -9.54E-02 -3.15E-01 3.56E-01
49 singlet -60.831903 5.46 44028 227.132 9.59E-04 -7.64E-02 1.25E-02 3.43E-02 8.47E-02
50 singlet -60.831714 5.46 44069 226.918 6.16E-05 2.27E-03 8.85E-03 1.94E-02 2.14E-02
51 singlet -60.830494 5.50 44337 225.548 1.47E-02 -2.00E-01 2.45E-01 9.41E-02 3.31E-01
52 singlet -60.830087 5.51 44426 225.095 1.85E-02 3.62E-01 4.76E-02 -6.14E-02 3.70E-01
53 singlet -60.829572 5.52 44539 224.523 9.27E-03 9.40E-02 2.12E-02 -2.43E-01 2.61E-01
54 singlet -60.829494 5.52 44556 224.437 3.66E-03 5.49E-02 -1.54E-01 -1.84E-02 1.64E-01
55 singlet -60.829212 5.53 44618 224.126 1.21E-02 1.94E-01 5.54E-02 2.21E-01 2.99E-01
56 singlet -60.828686 5.55 44734 223.548 3.72E-03 7.15E-02 -9.89E-02 1.11E-01 1.65E-01
57 singlet -60.828037 5.56 44876 222.837 5.25E-03 -1.58E-01 -3.96E-02 -1.08E-01 1.96E-01
58 singlet -60.827411 5.58 45013 222.158 4.02E-03 -7.01E-02 5.12E-02 -1.48E-01 1.71E-01
59 singlet -60.826950 5.59 45115 221.659 3.83E-03 -2.72E-03 -1.64E-01 -3.20E-02 1.67E-01
60 singlet -60.826557 5.60 45201 221.237 8.20E-03 2.63E-02 2.10E-01 1.21E-01 2.44E-01
61 singlet -60.826136 5.62 45293 220.785 5.77E-03 -1.83E-01 7.48E-02 -5.05E-02 2.04E-01
62 singlet -60.825501 5.63 45433 220.108 3.96E-02 4.67E-01 2.55E-01 -6.34E-02 5.36E-01
63 singlet -60.825255 5.64 45487 219.847 5.68E-02 -3.68E-01 -5.05E-01 1.44E-01 6.41E-01
64 singlet -60.824311 5.67 45694 218.850 1.29E-02 -1.31E-01 2.47E-01 1.22E-01 3.05E-01
65 singlet -60.823437 5.69 45886 217.935 2.62E-02 3.73E-01 1.79E-01 -1.27E-01 4.33E-01
66 singlet -60.822996 5.70 45983 217.476 5.66E-03 1.61E-01 -9.43E-02 7.46E-02 2.01E-01
67 singlet -60.822726 5.71 46042 217.196 1.70E-02 -3.09E-01 1.41E-01 8.05E-02 3.49E-01
68 singlet -60.822310 5.72 46133 216.766 2.19E-03 -1.17E-01 -3.79E-02 1.81E-02 1.25E-01
69 singlet -60.821896 5.73 46224 216.340 1.20E-02 -5.31E-02 2.86E-01 -2.67E-02 2.92E-01
70 singlet -60.821680 5.74 46271 216.119 1.14E-02 -1.98E-01 1.44E-01 1.45E-01 2.85E-01
71 singlet -60.821449 5.74 46322 215.883 9.46E-03 9.52E-02 1.74E-02 2.40E-01 2.59E-01
72 singlet -60.821404 5.74 46332 215.836 9.47E-03 -5.09E-02 -1.19E-01 -2.24E-01 2.59E-01
73 singlet -60.820353 5.77 46563 214.767 5.91E-03 -1.03E-01 -1.14E-01 1.34E-01 2.04E-01
74 singlet -60.820196 5.78 46597 214.608 4.26E-03 -1.53E-02 1.37E-01 1.04E-01 1.73E-01
75 singlet -60.819416 5.80 46768 213.822 7.69E-04 -1.61E-02 -3.46E-02 -6.28E-02 7.35E-02
76 singlet -60.818958 5.81 46869 213.364 1.70E-02 1.80E-01 4.74E-02 2.91E-01 3.46E-01
77 singlet -60.818709 5.82 46923 213.115 9.65E-03 -8.17E-02 2.22E-01 -1.06E-01 2.60E-01
78 singlet -60.818525 5.82 46964 212.932 2.64E-02 2.93E-01 3.14E-01 -2.68E-02 4.30E-01
79 singlet -60.818339 5.83 47005 212.748 4.75E-03 -1.67E-01 -6.79E-02 -2.33E-02 1.82E-01
80 singlet -60.817894 5.84 47102 212.306 2.45E-03 -1.20E-01 1.11E-02 5.03E-02 1.31E-01
81 singlet -60.817330 5.86 47226 211.750 5.29E-03 1.78E-01 6.73E-02 2.10E-02 1.92E-01
82 singlet -60.817283 5.86 47236 211.704 2.97E-04 1.46E-03 2.00E-02 4.08E-02 4.56E-02
83 singlet -60.816468 5.88 47415 210.905 1.05E-02 8.52E-02 1.10E-01 -2.31E-01 2.70E-01
84 singlet -60.815907 5.89 47538 210.359 1.37E-02 7.48E-02 -1.43E-01 2.62E-01 3.08E-01
85 singlet -60.815720 5.90 47579 210.177 3.51E-02 2.05E-01 4.79E-02 -4.45E-01 4.93E-01
86 singlet -60.815569 5.90 47612 210.031 5.96E-03 1.07E-01 6.54E-02 -1.59E-01 2.03E-01
87 singlet -60.815314 5.91 47669 209.784 5.89E-02 5.95E-01 2.09E-01 -9.16E-02 6.38E-01
88 singlet -60.814685 5.93 47807 209.178 8.17E-03 3.55E-02 1.43E-01 1.85E-01 2.37E-01
89 singlet -60.814365 5.94 47877 208.871 1.03E-03 1.48E-02 5.99E-02 5.72E-02 8.42E-02
90 singlet -60.813988 5.95 47960 208.511 1.92E-02 3.49E-01 9.41E-02 3.45E-02 3.63E-01
91 singlet -60.813684 5.95 48026 208.222 5.33E-02 -5.93E-01 -5.86E-02 -1.01E-01 6.04E-01
92 singlet -60.813019 5.97 48172 207.591 1.59E-02 -2.39E-01 1.43E-01 1.76E-01 3.30E-01
93 singlet -60.812696 5.98 48243 207.286 5.35E-02 -6.02E-01 -2.12E-02 -4.05E-02 6.04E-01
94 singlet -60.812301 5.99 48330 206.914 8.03E-02 -6.40E-01 -1.16E-01 3.52E-01 7.40E-01
95 singlet -60.812129 6.00 48368 206.752 2.76E-02 4.02E-01 1.39E-01 8.18E-02 4.33E-01
96 singlet -60.811266 6.02 48557 205.945 2.56E-03 1.27E-01 6.32E-03 3.13E-02 1.31E-01
97 singlet -60.811236 6.02 48564 205.918 3.03E-02 4.09E-01 1.04E-02 1.95E-01 4.53E-01
98 singlet -60.810552 6.04 48714 205.283 2.65E-02 -1.95E-01 -5.62E-02 3.71E-01 4.23E-01
99 singlet -60.810482 6.04 48729 205.218 1.30E-01 -6.44E-01 6.17E-01 2.86E-01 9.37E-01
100 singlet -60.810055 6.05 48823 204.825 4.99E-03 -1.30E-02 2.22E-02 -1.81E-01 1.83E-01
101 singlet -60.809146 6.08 49022 203.992 1.41E-02 9.71E-02 -2.35E-01 1.74E-01 3.08E-01
102 singlet -60.808832 6.09 49091 203.705 4.20E-03 6.91E-02 6.77E-02 1.37E-01 1.67E-01
103 singlet -60.808246 6.10 49220 203.173 3.34E-02 -8.59E-02 2.72E-02 -4.64E-01 4.72E-01
104 singlet -60.807846 6.11 49308 202.811 2.04E-02 2.59E-02 -1.99E-01 3.10E-01 3.69E-01
105 singlet -60.807480 6.12 49388 202.481 2.06E-02 1.11E-01 -1.73E-02 3.53E-01 3.70E-01
106 singlet -60.807256 6.13 49437 202.280 4.46E-03 -1.50E-01 -6.26E-02 5.69E-02 1.72E-01
107 singlet -60.806378 6.15 49630 201.495 4.17E-03 -9.25E-02 -5.75E-02 1.25E-01 1.66E-01
108 singlet -60.805885 6.17 49738 201.056 4.17E-02 -1.91E-01 -4.84E-01 7.10E-02 5.25E-01
109 singlet -60.805830 6.17 49750 201.007 2.04E-02 2.43E-01 2.74E-01 1.91E-02 3.67E-01
110 singlet -60.805532 6.18 49815 200.743 9.28E-02 -3.20E-01 -7.13E-01 4.81E-02 7.83E-01
111 singlet -60.805108 6.19 49909 200.369 4.33E-03 3.03E-03 1.41E-01 9.27E-02 1.68E-01
112 singlet -60.804865 6.19 49962 200.155 2.07E-02 -2.05E-01 -3.04E-01 3.99E-02 3.69E-01
113 singlet -60.804546 6.20 50032 199.875 1.26E-02 1.60E-02 2.46E-01 1.50E-01 2.89E-01
114 singlet -60.803986 6.22 50155 199.385 1.70E-02 1.59E-01 2.93E-01 -1.21E-02 3.34E-01
115 singlet -60.803365 6.24 50291 198.845 4.15E-02 3.26E-01 3.40E-01 -2.22E-01 5.21E-01
116 singlet -60.803111 6.24 50347 198.625 4.80E-03 -8.89E-02 4.28E-02 -1.47E-01 1.77E-01
117 singlet -60.802830 6.25 50408 198.381 1.18E-02 1.50E-01 7.37E-02 2.22E-01 2.78E-01
118 singlet -60.802563 6.26 50467 198.152 2.58E-02 2.03E-01 3.17E-01 -1.62E-01 4.10E-01
119 singlet -60.801930 6.27 50606 197.607 2.18E-03 1.04E-01 2.81E-02 -5.03E-02 1.19E-01
120 singlet -60.801839 6.28 50626 197.529 1.87E-02 -1.14E-01 -3.26E-01 4.05E-02 3.48E-01
121 singlet -60.801602 6.28 50678 197.326 3.53E-03 -1.12E-01 1.00E-01 1.91E-02 1.51E-01
122 singlet -60.801365 6.29 50730 197.124 4.96E-02 -1.76E-01 -5.31E-01 -9.28E-02 5.67E-01
123 singlet -60.801142 6.30 50779 196.934 5.76E-02 1.81E-01 5.61E-01 1.61E-01 6.11E-01
124 singlet -60.800849 6.30 50843 196.685 1.53E-02 -2.79E-01 -5.12E-02 -1.35E-01 3.14E-01
125 singlet -60.800218 6.32 50982 196.151 2.13E-02 3.66E-02 3.24E-01 -1.76E-01 3.71E-01
126 singlet -60.800046 6.33 51019 196.006 9.82E-03 -2.49E-01 1.17E-02 3.45E-02 2.51E-01
127 singlet -60.799763 6.33 51082 195.767 2.59E-02 1.66E-01 3.57E-01 1.07E-01 4.08E-01
128 singlet -60.799249 6.35 51194 195.336 1.41E-02 -1.23E-02 -2.86E-01 -9.55E-02 3.02E-01
129 singlet -60.799165 6.35 51213 195.265 1.46E-01 -5.14E-02 -9.53E-01 -1.65E-01 9.68E-01
130 singlet -60.798922 6.36 51266 195.062 1.64E-02 -2.42E-01 2.15E-01 2.06E-02 3.24E-01
131 singlet -60.798716 6.36 51311 194.891 6.92E-02 -1.28E-01 6.41E-01 1.29E-01 6.66E-01
132 singlet -60.798481 6.37 51363 194.695 8.27E-03 -5.70E-02 -2.09E-01 7.79E-02 2.30E-01
133 singlet -60.798231 6.37 51418 194.487 4.99E-02 -3.13E-02 -5.52E-01 -1.19E-01 5.65E-01
134 singlet -60.797381 6.40 51604 193.784 1.34E-02 2.22E-01 -1.66E-01 -9.22E-02 2.92E-01
135 singlet -60.797263 6.40 51630 193.687 1.76E-02 3.14E-01 -2.68E-02 -1.12E-01 3.35E-01
136 singlet -60.796794 6.41 51733 193.302 7.90E-03 6.35E-02 -2.07E-01 -5.51E-02 2.24E-01
137 singlet -60.796468 6.42 51805 193.035 3.75E-03 4.38E-02 2.38E-02 -1.46E-01 1.54E-01
138 singlet -60.796365 6.43 51827 192.951 5.46E-02 -3.25E-01 -4.86E-01 -6.47E-02 5.89E-01
139 singlet -60.796148 6.43 51875 192.773 1.26E-02 -1.48E-01 -7.70E-02 2.29E-01 2.83E-01
140 singlet -60.795642 6.45 51986 192.361 6.71E-03 -1.91E-01 -8.55E-03 -7.54E-02 2.06E-01
141 singlet -60.795220 6.46 52079 192.020 2.24E-02 2.60E-01 2.69E-01 -3.45E-02 3.76E-01
142 singlet -60.794784 6.47 52174 191.667 1.77E-02 -3.16E-01 -3.28E-02 -1.02E-01 3.34E-01
143 singlet -60.794685 6.47 52196 191.588 4.63E-02 -5.23E-01 -5.98E-02 1.22E-01 5.40E-01
144 singlet -60.794108 6.49 52323 191.123 2.92E-03 6.52E-02 3.90E-02 1.12E-01 1.35E-01
145 singlet -60.793694 6.50 52413 190.793 3.22E-02 -2.40E-01 -2.77E-01 2.59E-01 4.49E-01
146 singlet -60.793175 6.51 52528 190.378 4.37E-03 -3.80E-02 1.07E-01 1.20E-01 1.65E-01
147 singlet -60.792979 6.52 52571 190.223 2.37E-02 3.27E-01 3.89E-02 -1.98E-01 3.85E-01
148 singlet -60.792778 6.52 52615 190.063 6.40E-03 1.68E-02 -1.74E-01 9.76E-02 2.00E-01
149 singlet -60.792612 6.53 52651 189.932 4.70E-03 -5.60E-02 -3.62E-02 -1.58E-01 1.71E-01
150 singlet -60.792055 6.54 52773 189.492 2.50E-03 3.04E-02 1.16E-01 3.26E-02 1.24E-01
151 singlet -60.791893 6.55 52809 189.364 3.36E-03 3.60E-02 -1.39E-01 9.33E-03 1.44E-01
152 singlet -60.791476 6.56 52900 189.037 7.83E-03 -1.77E-01 -8.10E-02 -1.03E-01 2.20E-01
153 singlet -60.791342 6.56 52930 188.932 1.42E-02 -5.50E-02 1.01E-01 -2.74E-01 2.98E-01
154 singlet -60.791178 6.57 52966 188.803 1.15E-02 -9.48E-02 -5.82E-02 -2.43E-01 2.67E-01
155 singlet -60.790985 6.57 53008 188.652 4.30E-03 2.24E-02 1.61E-01 1.75E-02 1.63E-01
156 singlet -60.790869 6.58 53034 188.561 2.11E-04 -2.21E-03 3.57E-02 -5.57E-03 3.61E-02
157 singlet -60.790411 6.59 53134 188.205 1.71E-02 -1.84E-02 -3.23E-01 2.80E-02 3.25E-01
158 singlet -60.790022 6.60 53219 187.903 6.02E-03 1.22E-01 1.39E-01 -5.23E-02 1.93E-01
159 singlet -60.789904 6.60 53245 187.812 3.80E-02 -6.72E-02 4.38E-01 -1.96E-01 4.85E-01
160 singlet -60.789415 6.61 53353 187.434 4.47E-02 2.39E-01 -4.31E-01 -1.79E-01 5.25E-01
161 singlet -60.789281 6.62 53382 187.330 2.35E-02 3.27E-02 2.36E-01 -2.96E-01 3.80E-01
162 singlet -60.788797 6.63 53488 186.959 1.03E-03 -4.17E-02 6.81E-03 6.75E-02 7.96E-02
163 singlet -60.788728 6.63 53504 186.905 4.64E-03 -2.12E-02 -1.66E-01 2.16E-02 1.69E-01
164 singlet -60.788199 6.65 53620 186.501 1.52E-02 6.97E-02 2.92E-01 5.89E-02 3.06E-01
165 singlet -60.787901 6.66 53685 186.274 7.59E-02 -1.18E-01 -5.99E-01 -3.03E-01 6.82E-01
166 singlet -60.787481 6.67 53777 185.955 1.60E-02 -2.13E-01 2.23E-01 5.30E-02 3.13E-01
167 singlet -60.786456 6.70 54002 185.180 4.86E-03 -3.63E-02 -4.74E-02 1.61E-01 1.72E-01
168 singlet -60.786299 6.70 54037 185.062 2.98E-02 2.09E-01 -3.62E-01 -8.14E-02 4.26E-01
169 singlet -60.785975 6.71 54108 184.818 1.90E-02 2.76E-01 1.57E-01 1.21E-01 3.40E-01
170 singlet -60.785442 6.72 54225 184.420 1.14E-01 2.50E-01 7.95E-01 6.47E-03 8.33E-01
171 singlet -60.785415 6.72 54231 184.399 5.63E-02 -8.76E-03 -5.41E-01 -2.21E-01 5.84E-01
172 singlet -60.785088 6.73 54302 184.156 1.10E-02 -5.31E-02 -2.43E-01 -6.71E-02 2.58E-01
173 singlet -60.784318 6.75 54471 183.585 1.38E-02 1.04E-01 2.53E-01 8.95E-02 2.88E-01
174 singlet -60.784259 6.76 54484 183.541 4.27E-03 1.29E-01 4.14E-02 8.60E-02 1.60E-01
175 singlet -60.783597 6.77 54630 183.053 1.75E-02 -1.47E-01 -2.79E-01 -7.81E-02 3.25E-01
176 singlet -60.783581 6.77 54633 183.041 1.24E-02 7.41E-02 2.52E-01 7.29E-02 2.73E-01
177 singlet -60.783390 6.78 54675 182.901 4.19E-02 -2.83E-01 -4.09E-01 -7.09E-02 5.02E-01
178 singlet -60.783125 6.79 54733 182.707 3.81E-03 7.37E-02 -6.37E-02 1.16E-01 1.51E-01
179 singlet -60.783061 6.79 54747 182.659 8.72E-03 -1.14E-01 -1.90E-01 5.66E-02 2.29E-01
180 singlet -60.782764 6.80 54812 182.443 2.63E-03 -7.65E-02 -9.96E-02 4.21E-03 1.25E-01
181 singlet -60.782353 6.81 54903 182.142 6.83E-03 -6.67E-02 -1.02E-01 1.61E-01 2.02E-01
182 singlet -60.782197 6.81 54937 182.029 1.38E-02 -9.99E-02 -2.68E-01 -2.43E-02 2.87E-01
183 singlet -60.781998 6.82 54980 181.885 1.10E-03 -2.89E-02 7.58E-02 -6.55E-03 8.14E-02
184 singlet -60.781790 6.82 55026 181.734 2.57E-03 5.73E-02 -2.58E-02 1.07E-01 1.24E-01
185 singlet -60.781473 6.83 55096 181.504 1.19E-02 1.70E-04 -2.17E-01 -1.55E-01 2.67E-01
186 singlet -60.781121 6.84 55173 181.250 1.20E-02 -2.11E-01 3.30E-02 1.62E-01 2.68E-01
187 singlet -60.780430 6.86 55325 180.753 1.70E-02 -2.55E-01 3.59E-02 1.87E-01 3.18E-01
188 singlet -60.780223 6.86 55370 180.605 1.52E-02 -2.05E-01 2.11E-01 -6.01E-02 3.00E-01
189 singlet -60.779889 6.87 55443 180.366 1.34E-02 2.17E-01 -1.71E-01 -5.24E-02 2.82E-01
190 singlet -60.779780 6.88 55467 180.288 3.15E-03 -2.49E-02 -1.19E-01 6.20E-02 1.36E-01
191 singlet -60.779194 6.89 55596 179.871 5.41E-03 -1.37E-01 1.12E-01 -2.23E-02 1.78E-01
192 singlet -60.779164 6.89 55603 179.850 4.62E-03 1.19E-01 -8.32E-02 -7.79E-02 1.65E-01
193 singlet -60.778837 6.90 55674 179.618 3.68E-02 -3.97E-01 7.73E-02 2.31E-01 4.66E-01
194 singlet -60.778536 6.91 55740 179.405 1.44E-02 2.74E-01 -7.87E-02 5.75E-02 2.91E-01
195 singlet -60.778524 6.91 55743 179.396 2.92E-03 8.99E-02 2.00E-02 9.38E-02 1.31E-01
196 singlet -60.777964 6.93 55866 179.002 9.69E-03 1.82E-01 1.43E-01 -5.45E-02 2.39E-01
197 singlet -60.777616 6.94 55942 178.758 1.28E-02 1.87E-01 -1.78E-01 9.31E-02 2.75E-01
198 singlet -60.777577 6.94 55951 178.730 1.95E-02 1.14E-01 3.18E-01 2.70E-02 3.39E-01
199 singlet -60.777239 6.95 56025 178.493 3.07E-02 -6.11E-03 4.23E-01 2.60E-02 4.24E-01
200 singlet -60.777061 6.95 56064 178.369 1.22E-01 3.00E-01 7.90E-01 -8.31E-02 8.49E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.94Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.8799 82a 0.4735 6.94
80a -4.5658 81a 0.1560 89.49

2 singlet∆E (eV): 4.12Osc. strength : 8.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 1.06
79a -4.8799 81a 0.1560 42.27
79a -4.8799 83a 0.5766 2.14
79a -4.8799 86a 0.8772 1.04
80a -4.5658 82a 0.4735 48.17

3 singlet∆E (eV): 4.22Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 20.79
77a -4.9189 82a 0.4735 10.39
77a -4.9189 83a 0.5766 1.09
77a -4.9189 85a 0.7124 1.78
77a -4.9189 86a 0.8772 1.61
78a -4.9148 81a 0.1560 33.89
78a -4.9148 82a 0.4735 18.15
78a -4.9148 83a 0.5766 1.76
78a -4.9148 85a 0.7124 2.88
78a -4.9148 86a 0.8772 2.46

4 singlet∆E (eV): 4.22Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 31.58
77a -4.9189 82a 0.4735 20.32
77a -4.9189 84a 0.6340 2.21
77a -4.9189 85a 0.7124 1.34
77a -4.9189 86a 0.8772 1.42
78a -4.9148 81a 0.1560 21.48
78a -4.9148 82a 0.4735 12.55
78a -4.9148 84a 0.6340 1.4

5 singlet∆E (eV): 4.32Osc. strength : 2.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 83a 0.5766 5.49
77a -4.9189 85a 0.7124 1.69
77a -4.9189 86a 0.8772 1.34
77a -4.9189 87a 0.8964 5.47
77a -4.9189 88a 0.9974 2.72
77a -4.9189 89a 1.0626 3.46
78a -4.9148 83a 0.5766 22.97
78a -4.9148 85a 0.7124 11.36
78a -4.9148 87a 0.8964 2.45
78a -4.9148 88a 0.9974 1.68

6 singlet∆E (eV): 4.34Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 83a 0.5766 29.57
77a -4.9189 85a 0.7124 23.25
77a -4.9189 87a 0.8964 2.04
78a -4.9148 86a 0.8772 2.27
78a -4.9148 87a 0.8964 10.77
78a -4.9148 88a 0.9974 4.9
78a -4.9148 89a 1.0626 5.67
80a -4.5658 83a 0.5766 11.37
80a -4.5658 85a 0.7124 1.94

7 singlet∆E (eV): 4.35Osc. strength : 3.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 83a 0.5766 1.18
77a -4.9189 85a 0.7124 2.57
77a -4.9189 86a 0.8772 1.55
77a -4.9189 87a 0.8964 6.45
77a -4.9189 88a 0.9974 3.14
77a -4.9189 89a 1.0626 3.06
78a -4.9148 83a 0.5766 17.34
78a -4.9148 85a 0.7124 13.38
79a -4.8799 82a 0.4735 3.29
79a -4.8799 87a 0.8964 1.92

8 singlet∆E (eV): 4.45Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.6390 81a 0.1560 4.14
79a -4.8799 82a 0.4735 18.61
79a -4.8799 84a 0.6340 1.22
79a -4.8799 87a 0.8964 1.02
79a -4.8799 88a 0.9974 3.55
80a -4.5658 81a 0.1560 3.23
80a -4.5658 84a 0.6340 13.59
80a -4.5658 85a 0.7124 38.27
80a -4.5658 86a 0.8772 8.58
80a -4.5658 87a 0.8964 2.1

9 singlet∆E (eV): 4.50Osc. strength : 8.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 1.09
79a -4.8799 81a 0.1560 47.74
79a -4.8799 83a 0.5766 2.7
79a -4.8799 86a 0.8772 2.35
80a -4.5658 82a 0.4735 39.16
80a -4.5658 84a 0.6340 2.26

10 singlet∆E (eV): 4.53Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.8799 81a 0.1560 2.36
79a -4.8799 82a 0.4735 1.03
79a -4.8799 86a 0.8772 1.97
80a -4.5658 83a 0.5766 3.69
80a -4.5658 84a 0.6340 72.76
80a -4.5658 85a 0.7124 10.03
80a -4.5658 86a 0.8772 2.45

11 singlet∆E (eV): 4.59Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.8799 82a 0.4735 10.09
79a -4.8799 83a 0.5766 1.56
79a -4.8799 84a 0.6340 1.06
79a -4.8799 90a 1.0910 1.56
80a -4.5658 83a 0.5766 10.12
80a -4.5658 85a 0.7124 16.25
80a -4.5658 86a 0.8772 32.33
80a -4.5658 87a 0.8964 8.85
80a -4.5658 88a 0.9974 4.4
80a -4.5658 90a 1.0910 1.35

12 singlet∆E (eV): 4.63Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 1.86
79a -4.8799 82a 0.4735 6.67
79a -4.8799 83a 0.5766 4.08
79a -4.8799 90a 1.0910 1.97
80a -4.5658 83a 0.5766 5.79
80a -4.5658 84a 0.6340 2.67
80a -4.5658 85a 0.7124 8.61
80a -4.5658 87a 0.8964 47.13
80a -4.5658 88a 0.9974 4.24
80a -4.5658 89a 1.0626 1.79

13 singlet∆E (eV): 4.68Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 7.02
77a -4.9189 82a 0.4735 20
77a -4.9189 84a 0.6340 2.54
77a -4.9189 86a 0.8772 1.94
77a -4.9189 87a 0.8964 1.08
77a -4.9189 88a 0.9974 3.52
77a -4.9189 89a 1.0626 2.55
78a -4.9148 81a 0.1560 28.7
78a -4.9148 82a 0.4735 1.25
78a -4.9148 83a 0.5766 1.52

14 singlet∆E (eV): 4.69Osc. strength : 9.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 21.35
77a -4.9189 83a 0.5766 2.41
77a -4.9189 85a 0.7124 1.62
77a -4.9189 86a 0.8772 7.01
78a -4.9148 81a 0.1560 1.85
78a -4.9148 82a 0.4735 16.52
78a -4.9148 86a 0.8772 1.11
78a -4.9148 88a 0.9974 3.11
78a -4.9148 89a 1.0626 1.22
79a -4.8799 83a 0.5766 4.87

15 singlet∆E (eV): 4.69Osc. strength : 8.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 7.66
77a -4.9189 82a 0.4735 2.1
77a -4.9189 85a 0.7124 1.81
77a -4.9189 86a 0.8772 4.74
78a -4.9148 81a 0.1560 6.64
78a -4.9148 82a 0.4735 6.74
78a -4.9148 84a 0.6340 1.64
78a -4.9148 85a 0.7124 1.78
78a -4.9148 86a 0.8772 3.36
79a -4.8799 83a 0.5766 9.14

16 singlet∆E (eV): 4.74Osc. strength : 5.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 83a 0.5766 1.04
76a -5.6390 82a 0.4735 1.46
79a -4.8799 83a 0.5766 17.78
79a -4.8799 85a 0.7124 2.79
79a -4.8799 87a 0.8964 4.82
79a -4.8799 89a 1.0626 1.82
80a -4.5658 82a 0.4735 3.12
80a -4.5658 86a 0.8772 4.65
80a -4.5658 88a 0.9974 10.52
80a -4.5658 89a 1.0626 23.51

17 singlet∆E (eV): 4.76Osc. strength : 4.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.6390 82a 0.4735 1.86
79a -4.8799 83a 0.5766 6.33
79a -4.8799 84a 0.6340 6.41
79a -4.8799 85a 0.7124 2.59
79a -4.8799 86a 0.8772 5.78
79a -4.8799 87a 0.8964 1.63
79a -4.8799 88a 0.9974 3.05
80a -4.5658 82a 0.4735 3.35
80a -4.5658 86a 0.8772 1.45
80a -4.5658 87a 0.8964 5.12

18 singlet∆E (eV): 4.82Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.8799 82a 0.4735 27.4
79a -4.8799 83a 0.5766 4.31
79a -4.8799 84a 0.6340 31.7
79a -4.8799 89a 1.0626 3.75
80a -4.5658 81a 0.1560 1.1
80a -4.5658 83a 0.5766 1.22
80a -4.5658 86a 0.8772 12.44
80a -4.5658 89a 1.0626 1.14
80a -4.5658 90a 1.0910 2.97
80a -4.5658 91a 1.2722 5.9

19 singlet∆E (eV): 4.87Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.8799 82a 0.4735 3.78
79a -4.8799 83a 0.5766 6.69
79a -4.8799 84a 0.6340 28.44
79a -4.8799 86a 0.8772 11.28
79a -4.8799 87a 0.8964 1.94
79a -4.8799 88a 0.9974 2.44
79a -4.8799 89a 1.0626 3.69
80a -4.5658 85a 0.7124 1.01
80a -4.5658 86a 0.8772 8.74
80a -4.5658 89a 1.0626 13.81

20 singlet∆E (eV): 4.88Osc. strength : 9.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -4.8799 82a 0.4735 5.87
79a -4.8799 83a 0.5766 22.97
79a -4.8799 84a 0.6340 5.47
79a -4.8799 86a 0.8772 3.08
79a -4.8799 87a 0.8964 4.96
79a -4.8799 90a 1.0910 5.18
80a -4.5658 86a 0.8772 5.04
80a -4.5658 87a 0.8964 15.44
80a -4.5658 88a 0.9974 3.28
80a -4.5658 89a 1.0626 12.18

21 singlet∆E (eV): 4.91Osc. strength : 4.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 82a 0.4735 4.01
77a -4.9189 83a 0.5766 3.6
77a -4.9189 85a 0.7124 5.04
77a -4.9189 87a 0.8964 2.49
77a -4.9189 88a 0.9974 8.61
77a -4.9189 90a 1.0910 6.74
78a -4.9148 82a 0.4735 6.49
78a -4.9148 83a 0.5766 5.43
78a -4.9148 84a 0.6340 1.12
78a -4.9148 85a 0.7124 7.3

22 singlet∆E (eV): 4.92Osc. strength : 6.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 84a 0.6340 1.1
77a -4.9189 85a 0.7124 1.69
77a -4.9189 86a 0.8772 4.4
77a -4.9189 87a 0.8964 13.65
77a -4.9189 88a 0.9974 6.99
77a -4.9189 89a 1.0626 9.84
77a -4.9189 90a 1.0910 14.32
77a -4.9189 92a 1.3673 1.55
77a -4.9189 93a 1.4100 1.01
78a -4.9148 85a 0.7124 1.86

23 singlet∆E (eV): 4.94Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 82a 0.4735 14.01
77a -4.9189 83a 0.5766 2.25
77a -4.9189 84a 0.6340 56.29
77a -4.9189 89a 1.0626 1.23
77a -4.9189 90a 1.0910 1.33
78a -4.9148 84a 0.6340 1.4
78a -4.9148 86a 0.8772 5.59
78a -4.9148 91a 1.2722 3.08
79a -4.8799 84a 0.6340 1.62
79a -4.8799 87a 0.8964 2.18

24 singlet∆E (eV): 4.95Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 1.1
77a -4.9189 82a 0.4735 1.24
77a -4.9189 84a 0.6340 1.42
77a -4.9189 86a 0.8772 5.85
77a -4.9189 91a 1.2722 2.18
78a -4.9148 82a 0.4735 15.37
78a -4.9148 83a 0.5766 1.92
78a -4.9148 84a 0.6340 53.6
78a -4.9148 89a 1.0626 1.92
78a -4.9148 90a 1.0910 2.41

25 singlet∆E (eV): 4.99Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 82a 0.4735 7.81
77a -4.9189 83a 0.5766 11.74
77a -4.9189 85a 0.7124 5.43
77a -4.9189 88a 0.9974 2.1
77a -4.9189 89a 1.0626 4.93
77a -4.9189 95a 1.5891 1.02
78a -4.9148 82a 0.4735 1.14
78a -4.9148 83a 0.5766 13.33
78a -4.9148 85a 0.7124 9.01
78a -4.9148 88a 0.9974 1.51

26 singlet∆E (eV): 5.00Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 83a 0.5766 7.49
77a -4.9189 85a 0.7124 8.96
77a -4.9189 89a 1.0626 1.02
78a -4.9148 82a 0.4735 2.4
78a -4.9148 83a 0.5766 2.75
78a -4.9148 85a 0.7124 1.32
78a -4.9148 89a 1.0626 1.67
79a -4.8799 85a 0.7124 30.96
79a -4.8799 86a 0.8772 7.62
80a -4.5658 86a 0.8772 2.29

27 singlet∆E (eV): 5.01Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 82a 0.4735 3.24
77a -4.9189 83a 0.5766 4.74
77a -4.9189 84a 0.6340 2.56
77a -4.9189 85a 0.7124 4.57
77a -4.9189 87a 0.8964 1.12
77a -4.9189 89a 1.0626 1.3
77a -4.9189 90a 1.0910 5.97
78a -4.9148 82a 0.4735 5.85
78a -4.9148 84a 0.6340 13.42
78a -4.9148 85a 0.7124 1.61

28 singlet∆E (eV): 5.03Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.6390 81a 0.1560 2.51
76a -5.6390 83a 0.5766 1.31
76a -5.6390 85a 0.7124 1.38
77a -4.9189 83a 0.5766 1.21
77a -4.9189 84a 0.6340 5.77
77a -4.9189 86a 0.8772 3.99
77a -4.9189 87a 0.8964 2.56
77a -4.9189 90a 1.0910 1.72
78a -4.9148 82a 0.4735 2.31
78a -4.9148 83a 0.5766 2.57

29 singlet∆E (eV): 5.05Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 81a 0.1560 1.85
77a -4.9189 82a 0.4735 2.66
77a -4.9189 83a 0.5766 3.5
77a -4.9189 84a 0.6340 12.71
77a -4.9189 86a 0.8772 13.03
77a -4.9189 88a 0.9974 2.61
77a -4.9189 89a 1.0626 11.15
77a -4.9189 93a 1.4100 2.35
77a -4.9189 94a 1.5345 3.37
77a -4.9189 95a 1.5891 1.72

30 singlet∆E (eV): 5.06Osc. strength : 1.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.8981 82a 0.4735 2.34
76a -5.6390 81a 0.1560 72.86
79a -4.8799 82a 0.4735 5.22
79a -4.8799 86a 0.8772 1.15
79a -4.8799 87a 0.8964 1.1
80a -4.5658 81a 0.1560 1.45
80a -4.5658 85a 0.7124 1.48
80a -4.5658 91a 1.2722 1.33

31 singlet∆E (eV): 5.07Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.6390 81a 0.1560 1.42
77a -4.9189 81a 0.1560 1.47
77a -4.9189 83a 0.5766 7.2
77a -4.9189 85a 0.7124 4.22
77a -4.9189 86a 0.8772 5.2
77a -4.9189 87a 0.8964 10.91
77a -4.9189 90a 1.0910 1.45
77a -4.9189 93a 1.4100 1.51
77a -4.9189 94a 1.5345 2.19
78a -4.9148 81a 0.1560 1.9

32 singlet∆E (eV): 5.10Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.6390 81a 0.1560 1.33
76a -5.6390 85a 0.7124 2.63
77a -4.9189 88a 0.9974 1.08
79a -4.8799 82a 0.4735 1.12
79a -4.8799 84a 0.6340 2.99
79a -4.8799 85a 0.7124 1.48
79a -4.8799 86a 0.8772 2.4
79a -4.8799 88a 0.9974 39.25
79a -4.8799 90a 1.0910 1.55
80a -4.5658 85a 0.7124 2.64

33 singlet∆E (eV): 5.12Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.8981 81a 0.1560 3.54
76a -5.6390 81a 0.1560 1.29
76a -5.6390 84a 0.6340 1.58
79a -4.8799 86a 0.8772 11.66
79a -4.8799 87a 0.8964 1.09
79a -4.8799 88a 0.9974 2.97
79a -4.8799 89a 1.0626 3.76
79a -4.8799 90a 1.0910 25.73
80a -4.5658 86a 0.8772 2.72
80a -4.5658 87a 0.8964 1.08

34 singlet∆E (eV): 5.17Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.8981 81a 0.1560 5.67
76a -5.6390 82a 0.4735 2.66
76a -5.6390 83a 0.5766 1.07
79a -4.8799 84a 0.6340 3.66
79a -4.8799 86a 0.8772 2.36
79a -4.8799 87a 0.8964 3.57
79a -4.8799 88a 0.9974 3.35
79a -4.8799 89a 1.0626 19.59
79a -4.8799 90a 1.0910 3.29
79a -4.8799 92a 1.3673 1.49

35 singlet∆E (eV): 5.18Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 81a 0.1560 1.29
75a -5.8981 81a 0.1560 11.72
76a -5.6390 82a 0.4735 5.57
79a -4.8799 84a 0.6340 1.17
79a -4.8799 86a 0.8772 7.15
79a -4.8799 88a 0.9974 4.84
79a -4.8799 89a 1.0626 4.34
79a -4.8799 90a 1.0910 15.45
80a -4.5658 86a 0.8772 1.77
80a -4.5658 89a 1.0626 11.24

36 singlet∆E (eV): 5.21Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.6390 81a 0.1560 1.25
79a -4.8799 84a 0.6340 4.24
79a -4.8799 89a 1.0626 15.31
79a -4.8799 96a 1.8151 2.09
80a -4.5658 86a 0.8772 1.24
80a -4.5658 89a 1.0626 1.03
80a -4.5658 90a 1.0910 1.83
80a -4.5658 91a 1.2722 39.66
80a -4.5658 93a 1.4100 21.47
80a -4.5658 95a 1.5891 1.85

37 singlet∆E (eV): 5.22Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.8981 81a 0.1560 38.77
76a -5.6390 82a 0.4735 6.17
76a -5.6390 84a 0.6340 1.2
76a -5.6390 89a 1.0626 1.86
79a -4.8799 83a 0.5766 3.2
79a -4.8799 84a 0.6340 1.11
79a -4.8799 85a 0.7124 3.93
79a -4.8799 86a 0.8772 9.5
79a -4.8799 90a 1.0910 2.8
80a -4.5658 89a 1.0626 4.09

38 singlet∆E (eV): 5.25Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 82a 0.4735 2.31
74a -5.9816 81a 0.1560 32.02
76a -5.6390 82a 0.4735 1.67
76a -5.6390 84a 0.6340 5.09
79a -4.8799 86a 0.8772 1.38
79a -4.8799 87a 0.8964 2.01
79a -4.8799 88a 0.9974 1.42
79a -4.8799 89a 1.0626 1.61
79a -4.8799 90a 1.0910 7.69
79a -4.8799 91a 1.2722 6.93

39 singlet∆E (eV): 5.28Osc. strength : 6.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 82a 0.4735 1.19
74a -5.9816 81a 0.1560 16.42
77a -4.9189 84a 0.6340 1.24
77a -4.9189 87a 0.8964 1.56
79a -4.8799 88a 0.9974 3.68
79a -4.8799 89a 1.0626 9.14
79a -4.8799 90a 1.0910 1.27
80a -4.5658 90a 1.0910 1.42
80a -4.5658 92a 1.3673 4.25
80a -4.5658 93a 1.4100 25.96

40 singlet∆E (eV): 5.30Osc. strength : 7.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 83a 0.5766 1.21
77a -4.9189 85a 0.7124 10.37
77a -4.9189 86a 0.8772 4.42
77a -4.9189 87a 0.8964 11.06
77a -4.9189 88a 0.9974 7.53
77a -4.9189 89a 1.0626 1.24
78a -4.9148 83a 0.5766 2.82
78a -4.9148 85a 0.7124 21.04
78a -4.9148 86a 0.8772 6.99
78a -4.9148 87a 0.8964 12

41 singlet∆E (eV): 5.30Osc. strength : 6.87E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 81a 0.1560 7.13
77a -4.9189 83a 0.5766 4.68
77a -4.9189 85a 0.7124 10.51
77a -4.9189 87a 0.8964 21.42
77a -4.9189 88a 0.9974 1.7
77a -4.9189 89a 1.0626 5.78
77a -4.9189 90a 1.0910 2.06
78a -4.9148 83a 0.5766 2.79
78a -4.9148 85a 0.7124 6.07
78a -4.9148 87a 0.8964 14.26

42 singlet∆E (eV): 5.31Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 81a 0.1560 15.25
77a -4.9189 83a 0.5766 1.09
77a -4.9189 85a 0.7124 3.59
77a -4.9189 87a 0.8964 2.06
77a -4.9189 90a 1.0910 1.53
78a -4.9148 87a 0.8964 3.65
78a -4.9148 88a 0.9974 1.07
78a -4.9148 89a 1.0626 1.48
79a -4.8799 86a 0.8772 2.83
79a -4.8799 89a 1.0626 2.31

43 singlet∆E (eV): 5.35Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 81a 0.1560 63.81
73a -6.0950 82a 0.4735 1.51
74a -5.9816 82a 0.4735 10.55
75a -5.8981 84a 0.6340 2.57
79a -4.8799 92a 1.3673 1.15
80a -4.5658 94a 1.5345 1.93

44 singlet∆E (eV): 5.37Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 81a 0.1560 4.15
75a -5.8981 81a 0.1560 5.1
76a -5.6390 84a 0.6340 1
77a -4.9189 85a 0.7124 2.56
77a -4.9189 86a 0.8772 7.37
77a -4.9189 88a 0.9974 2.59
77a -4.9189 95a 1.5891 1.42
78a -4.9148 84a 0.6340 1.41
78a -4.9148 88a 0.9974 7.8
79a -4.8799 86a 0.8772 6.91

45 singlet∆E (eV): 5.37Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 82a 0.4735 3.25
77a -4.9189 84a 0.6340 2.49
77a -4.9189 88a 0.9974 21.24
77a -4.9189 89a 1.0626 1.44
77a -4.9189 90a 1.0910 2.73
78a -4.9148 83a 0.5766 1.22
78a -4.9148 84a 0.6340 1.69
78a -4.9148 85a 0.7124 2.83
78a -4.9148 86a 0.8772 28.22
78a -4.9148 87a 0.8964 2.69

46 singlet∆E (eV): 5.38Osc. strength : 9.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.8981 81a 0.1560 4.9
77a -4.9189 85a 0.7124 3.45
77a -4.9189 86a 0.8772 19
77a -4.9189 87a 0.8964 2.56
77a -4.9189 88a 0.9974 4.3
77a -4.9189 90a 1.0910 1.33
77a -4.9189 93a 1.4100 2.35
77a -4.9189 95a 1.5891 3.62
78a -4.9148 82a 0.4735 2.15
78a -4.9148 84a 0.6340 1.11

47 singlet∆E (eV): 5.44Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 81a 0.1560 1.1
74a -5.9816 81a 0.1560 3
75a -5.8981 81a 0.1560 2.11
76a -5.6390 82a 0.4735 1.44
76a -5.6390 83a 0.5766 21.61
76a -5.6390 85a 0.7124 1.04
77a -4.9189 89a 1.0626 1.15
79a -4.8799 87a 0.8964 2.24
79a -4.8799 88a 0.9974 5.73
79a -4.8799 91a 1.2722 12.7

48 singlet∆E (eV): 5.45Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 81a 0.1560 2.43
75a -5.8981 81a 0.1560 1.53
76a -5.6390 83a 0.5766 13.55
76a -5.6390 84a 0.6340 2.61
76a -5.6390 85a 0.7124 1.14
77a -4.9189 88a 0.9974 1.18
77a -4.9189 89a 1.0626 1.97
77a -4.9189 90a 1.0910 3.47
78a -4.9148 90a 1.0910 3.63
78a -4.9148 91a 1.2722 1.42

49 singlet∆E (eV): 5.46Osc. strength : 9.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.6390 83a 0.5766 5.81
77a -4.9189 83a 0.5766 1.24
77a -4.9189 86a 0.8772 2.88
77a -4.9189 88a 0.9974 4.03
77a -4.9189 89a 1.0626 3.14
77a -4.9189 90a 1.0910 28.65
77a -4.9189 91a 1.2722 1.62
77a -4.9189 95a 1.5891 3.21
78a -4.9148 86a 0.8772 1.4
78a -4.9148 88a 0.9974 3.09

50 singlet∆E (eV): 5.46Osc. strength : 6.16E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.6390 83a 0.5766 1.25
77a -4.9189 83a 0.5766 1.18
77a -4.9189 87a 0.8964 2.51
77a -4.9189 89a 1.0626 24.28
77a -4.9189 90a 1.0910 4.7
78a -4.9148 83a 0.5766 2.76
78a -4.9148 87a 0.8964 3.18
78a -4.9148 89a 1.0626 29.89
78a -4.9148 90a 1.0910 16.12
78a -4.9148 95a 1.5891 2.64

51 singlet∆E (eV): 5.50Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 87a 0.8964 1.94
72a -6.3099 81a 0.1560 3.8
72a -6.3099 83a 0.5766 5.14
72a -6.3099 85a 0.7124 3.8
73a -6.0950 83a 0.5766 1.76
73a -6.0950 85a 0.7124 1.85
76a -5.6390 82a 0.4735 1.92
76a -5.6390 83a 0.5766 13.87
76a -5.6390 85a 0.7124 2.74
77a -4.9189 88a 0.9974 1.7

52 singlet∆E (eV): 5.51Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 83a 0.5766 1.12
71a -6.3828 87a 0.8964 2.09
71a -6.3828 88a 0.9974 1.21
71a -6.3828 89a 1.0626 1.45
72a -6.3099 81a 0.1560 2.95
72a -6.3099 83a 0.5766 9.87
72a -6.3099 85a 0.7124 7.05
72a -6.3099 86a 0.8772 1.1
72a -6.3099 87a 0.8964 1.23
73a -6.0950 83a 0.5766 2.48

53 singlet∆E (eV): 5.52Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 83a 0.5766 2.76
71a -6.3828 85a 0.7124 2.22
72a -6.3099 83a 0.5766 1.27
72a -6.3099 87a 0.8964 1.38
76a -5.6390 82a 0.4735 2.26
76a -5.6390 83a 0.5766 2.73
76a -5.6390 85a 0.7124 1.15
77a -4.9189 88a 0.9974 2.2
77a -4.9189 90a 1.0910 2.65
77a -4.9189 91a 1.2722 27.65

54 singlet∆E (eV): 5.52Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 87a 0.8964 1.95
71a -6.3828 89a 1.0626 1.02
72a -6.3099 81a 0.1560 1.68
72a -6.3099 83a 0.5766 4.23
72a -6.3099 85a 0.7124 3.37
73a -6.0950 83a 0.5766 2.91
73a -6.0950 85a 0.7124 1.38
76a -5.6390 82a 0.4735 2.93
76a -5.6390 83a 0.5766 1.35
77a -4.9189 90a 1.0910 1.63

55 singlet∆E (eV): 5.53Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 2.45
71a -6.3828 83a 0.5766 3.91
71a -6.3828 85a 0.7124 4.88
71a -6.3828 87a 0.8964 1.74
72a -6.3099 87a 0.8964 1.24
75a -5.8981 81a 0.1560 9.31
76a -5.6390 82a 0.4735 39.22
76a -5.6390 83a 0.5766 1.61
76a -5.6390 85a 0.7124 1.41
77a -4.9189 91a 1.2722 2.41

56 singlet∆E (eV): 5.55Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 2.92
71a -6.3828 83a 0.5766 15.18
71a -6.3828 85a 0.7124 16.63
71a -6.3828 87a 0.8964 4.88
71a -6.3828 88a 0.9974 1.36
71a -6.3828 89a 1.0626 1.29
72a -6.3099 87a 0.8964 4.1
72a -6.3099 88a 0.9974 1.59
72a -6.3099 89a 1.0626 2.13
73a -6.0950 85a 0.7124 1.01

57 singlet∆E (eV): 5.56Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 83a 0.5766 2.59
75a -5.8981 81a 0.1560 1.04
76a -5.6390 82a 0.4735 6.54
76a -5.6390 83a 0.5766 1.24
77a -4.9189 91a 1.2722 4.63
78a -4.9148 91a 1.2722 5.08
79a -4.8799 89a 1.0626 1.09
79a -4.8799 90a 1.0910 3.03
79a -4.8799 92a 1.3673 14.89
79a -4.8799 93a 1.4100 29.96

58 singlet∆E (eV): 5.58Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 81a 0.1560 1.17
74a -5.9816 83a 0.5766 1.47
74a -5.9816 85a 0.7124 1.1
75a -5.8981 83a 0.5766 1.57
75a -5.8981 84a 0.6340 1.36
76a -5.6390 87a 0.8964 1.15
77a -4.9189 91a 1.2722 2.58
78a -4.9148 91a 1.2722 5.66
78a -4.9148 93a 1.4100 1.42
79a -4.8799 89a 1.0626 3.02

59 singlet∆E (eV): 5.59Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 5.88
72a -6.3099 81a 0.1560 3.85
72a -6.3099 82a 0.4735 1.92
74a -5.9816 83a 0.5766 2.83
74a -5.9816 85a 0.7124 4.02
75a -5.8981 83a 0.5766 14.64
75a -5.8981 85a 0.7124 3.86
75a -5.8981 90a 1.0910 2.18
76a -5.6390 84a 0.6340 6.03
76a -5.6390 85a 0.7124 3.13

60 singlet∆E (eV): 5.60Osc. strength : 8.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -5.8981 83a 0.5766 1.08
77a -4.9189 83a 0.5766 1.19
77a -4.9189 86a 0.8772 1.32
77a -4.9189 88a 0.9974 3.52
77a -4.9189 89a 1.0626 2.16
77a -4.9189 90a 1.0910 2.97
77a -4.9189 92a 1.3673 3.63
77a -4.9189 93a 1.4100 20.08
77a -4.9189 94a 1.5345 8.12
77a -4.9189 97a 1.8767 1.26

61 singlet∆E (eV): 5.62Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -5.6390 84a 0.6340 1.4
77a -4.9189 87a 0.8964 1.11
77a -4.9189 88a 0.9974 2.87
77a -4.9189 89a 1.0626 1.01
77a -4.9189 92a 1.3673 4.28
77a -4.9189 93a 1.4100 14.04
77a -4.9189 94a 1.5345 3.26
77a -4.9189 100a 2.2091 1.16
78a -4.9148 87a 0.8964 1.57
78a -4.9148 88a 0.9974 6.74

62 singlet∆E (eV): 5.63Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.3099 81a 0.1560 9.04
72a -6.3099 83a 0.5766 1.75
73a -6.0950 82a 0.4735 1.03
74a -5.9816 81a 0.1560 1.65
75a -5.8981 81a 0.1560 1.16
75a -5.8981 82a 0.4735 1.31
75a -5.8981 83a 0.5766 2.08
75a -5.8981 87a 0.8964 2.19
76a -5.6390 83a 0.5766 1.26
76a -5.6390 84a 0.6340 50.49

63 singlet∆E (eV): 5.64Osc. strength : 5.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 2.6
71a -6.3828 82a 0.4735 3.87
72a -6.3099 81a 0.1560 20.91
72a -6.3099 83a 0.5766 3.75
72a -6.3099 85a 0.7124 1.59
73a -6.0950 81a 0.1560 2.59
74a -5.9816 82a 0.4735 2.08
75a -5.8981 82a 0.4735 1.28
75a -5.8981 85a 0.7124 1.24
75a -5.8981 86a 0.8772 1.27

64 singlet∆E (eV): 5.67Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 1.44
72a -6.3099 81a 0.1560 4.92
75a -5.8981 82a 0.4735 22.3
75a -5.8981 83a 0.5766 1.21
76a -5.6390 83a 0.5766 5.83
76a -5.6390 84a 0.6340 2.64
76a -5.6390 85a 0.7124 32.93
76a -5.6390 86a 0.8772 2.69
78a -4.9148 91a 1.2722 2.03
78a -4.9148 93a 1.4100 2.34

65 singlet∆E (eV): 5.69Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.3099 81a 0.1560 2.7
75a -5.8981 84a 0.6340 1.71
76a -5.6390 85a 0.7124 6.74
76a -5.6390 95a 1.5891 1.06
77a -4.9189 92a 1.3673 1.69
78a -4.9148 91a 1.2722 4.93
78a -4.9148 94a 1.5345 1.3
78a -4.9148 95a 1.5891 3.19
79a -4.8799 92a 1.3673 3.3
79a -4.8799 94a 1.5345 16.01

66 singlet∆E (eV): 5.70Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 12.11
71a -6.3828 83a 0.5766 1.42
72a -6.3099 82a 0.4735 1.65
73a -6.0950 82a 0.4735 1.71
75a -5.8981 83a 0.5766 4.01
77a -4.9189 92a 1.3673 3.51
77a -4.9189 93a 1.4100 20.91
77a -4.9189 94a 1.5345 1.13
77a -4.9189 95a 1.5891 9.9
77a -4.9189 97a 1.8767 2.58

67 singlet∆E (eV): 5.71Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 83a 0.5766 1.29
75a -5.8981 87a 0.8964 1.19
76a -5.6390 85a 0.7124 2.54
76a -5.6390 90a 1.0910 1.21
77a -4.9189 92a 1.3673 33.82
77a -4.9189 94a 1.5345 2.89
77a -4.9189 96a 1.8151 1.02
78a -4.9148 91a 1.2722 2.58
78a -4.9148 92a 1.3673 2.28
78a -4.9148 93a 1.4100 23.97

68 singlet∆E (eV): 5.72Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 15.3
71a -6.3828 83a 0.5766 1.77
72a -6.3099 82a 0.4735 1.95
73a -6.0950 82a 0.4735 2.34
74a -5.9816 83a 0.5766 2.66
75a -5.8981 82a 0.4735 8.07
75a -5.8981 83a 0.5766 7.66
76a -5.6390 85a 0.7124 2.17
76a -5.6390 86a 0.8772 2.07
77a -4.9189 90a 1.0910 1.26

69 singlet∆E (eV): 5.73Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.3099 81a 0.1560 3.44
73a -6.0950 83a 0.5766 3.13
73a -6.0950 85a 0.7124 2.74
74a -5.9816 83a 0.5766 5.91
74a -5.9816 88a 0.9974 1.55
75a -5.8981 82a 0.4735 18.18
75a -5.8981 83a 0.5766 3.93
75a -5.8981 85a 0.7124 1.7
75a -5.8981 87a 0.8964 4.89
75a -5.8981 88a 0.9974 1.56

70 singlet∆E (eV): 5.74Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.3099 81a 0.1560 16.85
73a -6.0950 83a 0.5766 2.56
73a -6.0950 85a 0.7124 1.25
74a -5.9816 83a 0.5766 3.01
75a -5.8981 82a 0.4735 19.15
75a -5.8981 83a 0.5766 1.08
75a -5.8981 84a 0.6340 1.41
75a -5.8981 87a 0.8964 1.87
76a -5.6390 85a 0.7124 2.74
76a -5.6390 86a 0.8772 7.4

71 singlet∆E (eV): 5.74Osc. strength : 9.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 11.11
71a -6.3828 83a 0.5766 1.29
72a -6.3099 81a 0.1560 1.64
72a -6.3099 82a 0.4735 1.56
73a -6.0950 82a 0.4735 1.85
76a -5.6390 86a 0.8772 1.23
76a -5.6390 87a 0.8964 6.39
77a -4.9189 89a 1.0626 1.56
77a -4.9189 90a 1.0910 2.6
77a -4.9189 91a 1.2722 1.64

72 singlet∆E (eV): 5.74Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 5.55
73a -6.0950 87a 0.8964 1.12
74a -5.9816 83a 0.5766 9.29
74a -5.9816 85a 0.7124 4.69
75a -5.8981 83a 0.5766 26.92
75a -5.8981 86a 0.8772 2.4
75a -5.8981 90a 1.0910 1.49
76a -5.6390 85a 0.7124 1.04
76a -5.6390 86a 0.8772 3.41
76a -5.6390 87a 0.8964 5.7

73 singlet∆E (eV): 5.77Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 1.84
76a -5.6390 87a 0.8964 1.14
77a -4.9189 86a 0.8772 1.04
77a -4.9189 89a 1.0626 7.05
77a -4.9189 92a 1.3673 9.86
77a -4.9189 93a 1.4100 1.21
77a -4.9189 94a 1.5345 1.46
77a -4.9189 95a 1.5891 26.39
77a -4.9189 98a 2.0875 3.27
78a -4.9148 89a 1.0626 4.01

74 singlet∆E (eV): 5.78Osc. strength : 4.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 83a 0.5766 6.06
75a -5.8981 83a 0.5766 1.48
76a -5.6390 87a 0.8964 6.41
76a -5.6390 88a 0.9974 1.34
77a -4.9189 91a 1.2722 3.41
79a -4.8799 91a 1.2722 17
79a -4.8799 94a 1.5345 1.83
79a -4.8799 95a 1.5891 3.85
79a -4.8799 101a 2.2354 1.29
80a -4.5658 92a 1.3673 1.05

75 singlet∆E (eV): 5.80Osc. strength : 7.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 82a 0.4735 7.83
75a -5.8981 84a 0.6340 52.49
76a -5.6390 86a 0.8772 3
76a -5.6390 91a 1.2722 4.08
79a -4.8799 92a 1.3673 5.95
79a -4.8799 94a 1.5345 1.62
79a -4.8799 96a 1.8151 5.93
80a -4.5658 97a 1.8767 1.42
80a -4.5658 101a 2.2354 1.82

76 singlet∆E (eV): 5.81Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 83a 0.5766 2.21
74a -5.9816 84a 0.6340 3.56
75a -5.8981 84a 0.6340 1.41
76a -5.6390 87a 0.8964 1.06
76a -5.6390 89a 1.0626 2.62
77a -4.9189 91a 1.2722 1.39
77a -4.9189 95a 1.5891 1.55
78a -4.9148 92a 1.3673 1.63
79a -4.8799 91a 1.2722 5.21
79a -4.8799 93a 1.4100 2.56

77 singlet∆E (eV): 5.82Osc. strength : 9.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 81a 0.1560 2.22
73a -6.0950 82a 0.4735 1.52
74a -5.9816 83a 0.5766 24.85
74a -5.9816 84a 0.6340 6.86
75a -5.8981 83a 0.5766 6.89
75a -5.8981 85a 0.7124 1.02
75a -5.8981 87a 0.8964 1.32
76a -5.6390 87a 0.8964 11.46
76a -5.6390 90a 1.0910 1.97
77a -4.9189 91a 1.2722 1.53

78 singlet∆E (eV): 5.82Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.3099 81a 0.1560 2.5
73a -6.0950 81a 0.1560 1.6
74a -5.9816 82a 0.4735 8.35
74a -5.9816 84a 0.6340 2.59
75a -5.8981 85a 0.7124 1.28
76a -5.6390 88a 0.9974 1.99
76a -5.6390 90a 1.0910 1.31
79a -4.8799 92a 1.3673 5.65
79a -4.8799 94a 1.5345 20.31
79a -4.8799 95a 1.5891 1.24

79 singlet∆E (eV): 5.83Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 82a 0.4735 2.44
73a -6.0950 85a 0.7124 2.55
73a -6.0950 86a 0.8772 1.32
74a -5.9816 83a 0.5766 2.35
74a -5.9816 84a 0.6340 49
74a -5.9816 88a 0.9974 1.9
75a -5.8981 82a 0.4735 2.01
75a -5.8981 87a 0.8964 1.03
75a -5.8981 89a 1.0626 1.85
76a -5.6390 81a 0.1560 1.23

80 singlet∆E (eV): 5.84Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 81a 0.1560 1.11
72a -6.3099 81a 0.1560 4.03
73a -6.0950 81a 0.1560 9.97
73a -6.0950 83a 0.5766 1.54
74a -5.9816 82a 0.4735 46.21
74a -5.9816 84a 0.6340 1.02
75a -5.8981 84a 0.6340 3.15
75a -5.8981 85a 0.7124 1.55
76a -5.6390 88a 0.9974 1.9
76a -5.6390 91a 1.2722 2.46

81 singlet∆E (eV): 5.86Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 81a 0.1560 1.53
73a -6.0950 88a 0.9974 1.1
74a -5.9816 83a 0.5766 4.46
74a -5.9816 85a 0.7124 4.02
74a -5.9816 90a 1.0910 1.32
75a -5.8981 83a 0.5766 2.65
75a -5.8981 85a 0.7124 30.45
76a -5.6390 88a 0.9974 18.15
76a -5.6390 89a 1.0626 1.71
76a -5.6390 90a 1.0910 1.01

82 singlet∆E (eV): 5.86Osc. strength : 2.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 88a 0.9974 1.05
77a -4.9189 89a 1.0626 1.24
77a -4.9189 91a 1.2722 1.53
77a -4.9189 93a 1.4100 3.35
77a -4.9189 94a 1.5345 5.34
77a -4.9189 95a 1.5891 11.33
77a -4.9189 97a 1.8767 1.53
77a -4.9189 98a 2.0875 3.5
77a -4.9189 99a 2.1884 1.6
78a -4.9148 86a 0.8772 1.51

83 singlet∆E (eV): 5.88Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 81a 0.1560 1.87
71a -6.3828 89a 1.0626 1.66
71a -6.3828 90a 1.0910 3.46
72a -6.3099 88a 0.9974 1.18
72a -6.3099 89a 1.0626 1.93
73a -6.0950 84a 0.6340 1.08
77a -4.9189 90a 1.0910 3.15
77a -4.9189 91a 1.2722 1.51
77a -4.9189 92a 1.3673 1.96
77a -4.9189 93a 1.4100 3.96

84 singlet∆E (eV): 5.89Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 1
70a -6.5868 81a 0.1560 8.32
70a -6.5868 83a 0.5766 1.98
71a -6.3828 89a 1.0626 1.3
71a -6.3828 90a 1.0910 8.14
72a -6.3099 86a 0.8772 1.04
72a -6.3099 87a 0.8964 3.6
72a -6.3099 88a 0.9974 4.26
72a -6.3099 89a 1.0626 3.53
72a -6.3099 92a 1.3673 1.57

85 singlet∆E (eV): 5.90Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 81a 0.1560 9.97
70a -6.5868 83a 0.5766 1.72
71a -6.3828 81a 0.1560 2.91
71a -6.3828 82a 0.4735 1.3
71a -6.3828 87a 0.8964 1.58
71a -6.3828 88a 0.9974 1.56
71a -6.3828 90a 1.0910 1.85
72a -6.3099 81a 0.1560 1.04
72a -6.3099 87a 0.8964 3.24
72a -6.3099 88a 0.9974 4.3

86 singlet∆E (eV): 5.90Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 3.09
69a -6.6215 83a 0.5766 1.23
70a -6.5868 81a 0.1560 3.13
71a -6.3828 86a 0.8772 1.81
71a -6.3828 87a 0.8964 7.81
71a -6.3828 88a 0.9974 5.03
71a -6.3828 89a 1.0626 6.64
71a -6.3828 90a 1.0910 2.1
71a -6.3828 92a 1.3673 2.23
72a -6.3099 85a 0.7124 1.06

87 singlet∆E (eV): 5.91Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 9.65
70a -6.5868 81a 0.1560 3.71
71a -6.3828 81a 0.1560 1.24
72a -6.3099 82a 0.4735 2.36
73a -6.0950 82a 0.4735 11.28
73a -6.0950 83a 0.5766 3.31
73a -6.0950 85a 0.7124 1.37
73a -6.0950 90a 1.0910 1.36
74a -5.9816 81a 0.1560 1.52
74a -5.9816 84a 0.6340 1.86

88 singlet∆E (eV): 5.93Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 81a 0.1560 29.42
71a -6.3828 82a 0.4735 2.07
72a -6.3099 82a 0.4735 2.4
73a -6.0950 83a 0.5766 2.46
74a -5.9816 82a 0.4735 1.65
74a -5.9816 85a 0.7124 1.25
75a -5.8981 84a 0.6340 5.22
75a -5.8981 85a 0.7124 9.22
76a -5.6390 86a 0.8772 2.62
76a -5.6390 87a 0.8964 6.05

89 singlet∆E (eV): 5.94Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 7.87
69a -6.6215 84a 0.6340 1.06
71a -6.3828 81a 0.1560 3.63
71a -6.3828 90a 1.0910 1.2
72a -6.3099 82a 0.4735 1.82
72a -6.3099 87a 0.8964 2.13
72a -6.3099 88a 0.9974 2.72
72a -6.3099 90a 1.0910 1.03
73a -6.0950 81a 0.1560 1.18
73a -6.0950 82a 0.4735 35.4

90 singlet∆E (eV): 5.95Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 17.88
69a -6.6215 84a 0.6340 1.55
70a -6.5868 81a 0.1560 1.6
70a -6.5868 83a 0.5766 1.87
70a -6.5868 85a 0.7124 1.39
70a -6.5868 89a 1.0626 1.72
73a -6.0950 83a 0.5766 2.23
73a -6.0950 84a 0.6340 9.2
74a -5.9816 83a 0.5766 2.43
75a -5.8981 84a 0.6340 5.19

91 singlet∆E (eV): 5.95Osc. strength : 5.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 22.07
69a -6.6215 84a 0.6340 1.29
69a -6.6215 89a 1.0626 1.71
70a -6.5868 83a 0.5766 2.22
70a -6.5868 85a 0.7124 1.61
70a -6.5868 89a 1.0626 1.23
70a -6.5868 90a 1.0910 3.04
72a -6.3099 84a 0.6340 1.37
72a -6.3099 88a 0.9974 1.27
73a -6.0950 84a 0.6340 26.97

92 singlet∆E (eV): 5.97Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 4.07
69a -6.6215 83a 0.5766 1.58
73a -6.0950 82a 0.4735 1.4
73a -6.0950 90a 1.0910 1.62
74a -5.9816 82a 0.4735 1.91
74a -5.9816 84a 0.6340 11.8
74a -5.9816 85a 0.7124 3.15
74a -5.9816 87a 0.8964 1.69
74a -5.9816 89a 1.0626 1.4
75a -5.8981 82a 0.4735 5.63

93 singlet∆E (eV): 5.98Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 2.21
69a -6.6215 85a 0.7124 1.44
70a -6.5868 81a 0.1560 1.93
70a -6.5868 83a 0.5766 3.62
70a -6.5868 85a 0.7124 4.01
70a -6.5868 88a 0.9974 3.01
70a -6.5868 89a 1.0626 6.27
70a -6.5868 90a 1.0910 4.04
71a -6.3828 86a 0.8772 1.12
71a -6.3828 87a 0.8964 2

94 singlet∆E (eV): 5.99Osc. strength : 8.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 1.45
69a -6.6215 83a 0.5766 1.99
69a -6.6215 85a 0.7124 1.39
69a -6.6215 88a 0.9974 3.48
69a -6.6215 90a 1.0910 1.11
69a -6.6215 92a 1.3673 1.17
70a -6.5868 81a 0.1560 1.97
72a -6.3099 90a 1.0910 2.27
73a -6.0950 82a 0.4735 1.21
73a -6.0950 83a 0.5766 1.37

95 singlet∆E (eV): 6.00Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 7.04
69a -6.6215 83a 0.5766 1.95
69a -6.6215 85a 0.7124 1.81
69a -6.6215 90a 1.0910 1.33
70a -6.5868 81a 0.1560 3.87
70a -6.5868 88a 0.9974 2.89
70a -6.5868 89a 1.0626 2.66
70a -6.5868 92a 1.3673 1.45
72a -6.3099 90a 1.0910 3.84
73a -6.0950 83a 0.5766 7.19

96 singlet∆E (eV): 6.02Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 1.3
74a -5.9816 85a 0.7124 13.74
75a -5.8981 86a 0.8772 6.29
75a -5.8981 87a 0.8964 4.16
76a -5.6390 87a 0.8964 1.86
76a -5.6390 89a 1.0626 10.61
76a -5.6390 90a 1.0910 1.76
77a -4.9189 91a 1.2722 2.05
77a -4.9189 101a 2.2354 1.08
78a -4.9148 96a 1.8151 4.84

97 singlet∆E (eV): 6.02Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 84a 0.6340 1.74
74a -5.9816 85a 0.7124 1.54
75a -5.8981 82a 0.4735 1.83
75a -5.8981 86a 0.8772 2.63
75a -5.8981 87a 0.8964 22.52
76a -5.6390 85a 0.7124 1.03
76a -5.6390 86a 0.8772 4.87
76a -5.6390 87a 0.8964 2.35
76a -5.6390 89a 1.0626 2.47
76a -5.6390 90a 1.0910 12.1

98 singlet∆E (eV): 6.04Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 1.9
69a -6.6215 85a 0.7124 2.66
69a -6.6215 87a 0.8964 1.11
69a -6.6215 88a 0.9974 4.38
69a -6.6215 90a 1.0910 2.52
69a -6.6215 92a 1.3673 1.76
70a -6.5868 90a 1.0910 1.8
74a -5.9816 85a 0.7124 7.82
75a -5.8981 83a 0.5766 1.18
75a -5.8981 88a 0.9974 6.93

99 singlet∆E (eV): 6.04Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.3099 83a 0.5766 1.73
73a -6.0950 83a 0.5766 28.05
73a -6.0950 84a 0.6340 4.17
73a -6.0950 85a 0.7124 3.17
73a -6.0950 86a 0.8772 1.82
74a -5.9816 82a 0.4735 2.34
74a -5.9816 85a 0.7124 1.27
74a -5.9816 86a 0.8772 3.01
74a -5.9816 87a 0.8964 13.06
74a -5.9816 89a 1.0626 1.26

100 singlet∆E (eV): 6.05Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 84a 0.6340 1.39
73a -6.0950 85a 0.7124 1.19
74a -5.9816 85a 0.7124 5.09
75a -5.8981 88a 0.9974 1.14
76a -5.6390 89a 1.0626 4.36
77a -4.9189 91a 1.2722 1.44
78a -4.9148 96a 1.8151 5.28
79a -4.8799 93a 1.4100 2.43
79a -4.8799 94a 1.5345 1.03
79a -4.8799 95a 1.5891 5.15

101 singlet∆E (eV): 6.08Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 88a 0.9974 1.98
69a -6.6215 90a 1.0910 1.37
73a -6.0950 84a 0.6340 1.69
74a -5.9816 87a 0.8964 2.99
75a -5.8981 85a 0.7124 3.44
75a -5.8981 86a 0.8772 4.52
75a -5.8981 87a 0.8964 1.78
76a -5.6390 88a 0.9974 5.26
76a -5.6390 89a 1.0626 12.21
76a -5.6390 90a 1.0910 9.97

102 singlet∆E (eV): 6.09Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 1.55
69a -6.6215 85a 0.7124 1.88
71a -6.3828 84a 0.6340 1.55
73a -6.0950 85a 0.7124 1.57
74a -5.9816 85a 0.7124 1.58
74a -5.9816 87a 0.8964 4.03
74a -5.9816 88a 0.9974 2.17
74a -5.9816 89a 1.0626 1.21
75a -5.8981 87a 0.8964 5.3
75a -5.8981 90a 1.0910 2.37

103 singlet∆E (eV): 6.10Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.3099 84a 0.6340 1.51
72a -6.3099 87a 0.8964 1.38
73a -6.0950 86a 0.8772 1.07
73a -6.0950 87a 0.8964 2.29
73a -6.0950 88a 0.9974 1.01
74a -5.9816 90a 1.0910 3.56
75a -5.8981 85a 0.7124 2.44
75a -5.8981 86a 0.8772 4.07
76a -5.6390 88a 0.9974 12.96
76a -5.6390 89a 1.0626 6.08

104 singlet∆E (eV): 6.11Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -5.9816 90a 1.0910 1.1
75a -5.8981 86a 0.8772 1.4
75a -5.8981 88a 0.9974 1.34
76a -5.6390 90a 1.0910 1.34
76a -5.6390 93a 1.4100 3.41
77a -4.9189 96a 1.8151 2.85
79a -4.8799 93a 1.4100 1.09
79a -4.8799 94a 1.5345 7.44
79a -4.8799 97a 1.8767 3.52
79a -4.8799 98a 2.0875 2.28

105 singlet∆E (eV): 6.12Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 83a 0.5766 2.24
70a -6.5868 85a 0.7124 3.28
70a -6.5868 87a 0.8964 3.35
70a -6.5868 90a 1.0910 1.11
71a -6.3828 90a 1.0910 1.82
72a -6.3099 82a 0.4735 3.06
72a -6.3099 83a 0.5766 4.63
72a -6.3099 84a 0.6340 8.32
73a -6.0950 85a 0.7124 1.74
73a -6.0950 86a 0.8772 2.04

106 singlet∆E (eV): 6.13Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 87a 0.8964 1.84
70a -6.5868 83a 0.5766 7.72
70a -6.5868 85a 0.7124 8.14
70a -6.5868 86a 0.8772 2.54
70a -6.5868 87a 0.8964 11.77
70a -6.5868 89a 1.0626 1.65
70a -6.5868 90a 1.0910 5.44
71a -6.3828 87a 0.8964 1.04
72a -6.3099 83a 0.5766 1.57
72a -6.3099 85a 0.7124 2.87

107 singlet∆E (eV): 6.15Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 81a 0.1560 2.43
71a -6.3828 81a 0.1560 10.33
71a -6.3828 82a 0.4735 1.5
71a -6.3828 83a 0.5766 2.45
71a -6.3828 86a 0.8772 2.28
72a -6.3099 82a 0.4735 46.27
73a -6.0950 82a 0.4735 1.35
74a -5.9816 86a 0.8772 2.03
74a -5.9816 87a 0.8964 1.44
75a -5.8981 86a 0.8772 7.28

108 singlet∆E (eV): 6.17Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 86a 0.8772 1
69a -6.6215 87a 0.8964 4.55
69a -6.6215 90a 1.0910 2.42
69a -6.6215 92a 1.3673 1.04
70a -6.5868 83a 0.5766 3.69
73a -6.0950 85a 0.7124 3.21
74a -5.9816 85a 0.7124 4.86
74a -5.9816 89a 1.0626 3.18
74a -5.9816 90a 1.0910 4.3
75a -5.8981 87a 0.8964 4.4

109 singlet∆E (eV): 6.17Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 82a 0.4735 4.22
72a -6.3099 82a 0.4735 1.45
72a -6.3099 84a 0.6340 1.22
75a -5.8981 87a 0.8964 1.16
77a -4.9189 94a 1.5345 4.14
77a -4.9189 95a 1.5891 2.31
77a -4.9189 96a 1.8151 1.19
77a -4.9189 97a 1.8767 15.48
77a -4.9189 98a 2.0875 1.28
78a -4.9148 92a 1.3673 1.32

110 singlet∆E (eV): 6.18Osc. strength : 9.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 2.1
70a -6.5868 81a 0.1560 1.99
71a -6.3828 81a 0.1560 1.91
71a -6.3828 82a 0.4735 29.01
71a -6.3828 84a 0.6340 1.49
72a -6.3099 81a 0.1560 3.9
72a -6.3099 83a 0.5766 6.14
72a -6.3099 84a 0.6340 5.83
72a -6.3099 85a 0.7124 2.24
72a -6.3099 86a 0.8772 1.34

111 singlet∆E (eV): 6.19Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -4.9189 92a 1.3673 1.95
77a -4.9189 94a 1.5345 11.11
77a -4.9189 96a 1.8151 3
77a -4.9189 97a 1.8767 26.35
77a -4.9189 99a 2.1884 4.22
77a -4.9189 100a 2.2091 2.7
77a -4.9189 102a 2.5855 2.5
78a -4.9148 92a 1.3673 1.02
78a -4.9148 94a 1.5345 5.68
78a -4.9148 96a 1.8151 3.94

112 singlet∆E (eV): 6.19Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 1.17
69a -6.6215 88a 0.9974 1.51
69a -6.6215 90a 1.0910 1.36
70a -6.5868 81a 0.1560 3.32
70a -6.5868 83a 0.5766 1.17
71a -6.3828 82a 0.4735 9.06
72a -6.3099 81a 0.1560 1.68
72a -6.3099 82a 0.4735 9.26
73a -6.0950 84a 0.6340 1.38
73a -6.0950 86a 0.8772 1.62

113 singlet∆E (eV): 6.20Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 13.56
69a -6.6215 85a 0.7124 4.46
69a -6.6215 86a 0.8772 2.35
69a -6.6215 87a 0.8964 4.96
69a -6.6215 90a 1.0910 2.31
70a -6.5868 87a 0.8964 1.54
71a -6.3828 82a 0.4735 5.23
73a -6.0950 85a 0.7124 2.96
73a -6.0950 87a 0.8964 2.02
74a -5.9816 87a 0.8964 3.03

114 singlet∆E (eV): 6.22Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 6.02
69a -6.6215 85a 0.7124 1.5
69a -6.6215 87a 0.8964 2.68
69a -6.6215 90a 1.0910 1.63
72a -6.3099 82a 0.4735 1.46
74a -5.9816 87a 0.8964 1.96
75a -5.8981 86a 0.8772 4.5
75a -5.8981 87a 0.8964 5.22
75a -5.8981 88a 0.9974 3.31
75a -5.8981 89a 1.0626 1.67

115 singlet∆E (eV): 6.24Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 82a 0.4735 3.22
71a -6.3828 84a 0.6340 2.6
72a -6.3099 83a 0.5766 2.11
73a -6.0950 85a 0.7124 12.22
73a -6.0950 87a 0.8964 2.15
73a -6.0950 90a 1.0910 2.29
74a -5.9816 85a 0.7124 1.88
74a -5.9816 87a 0.8964 5.59
74a -5.9816 88a 0.9974 3.45
74a -5.9816 89a 1.0626 3.24

116 singlet∆E (eV): 6.24Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 87a 0.8964 1.16
74a -5.9816 87a 0.8964 2.34
75a -5.8981 89a 1.0626 2.02
75a -5.8981 90a 1.0910 2.52
76a -5.6390 93a 1.4100 2.85
78a -4.9148 96a 1.8151 10.66
79a -4.8799 96a 1.8151 1.33
79a -4.8799 99a 2.1884 2.05
79a -4.8799 100a 2.2091 1.92
79a -4.8799 101a 2.2354 2.46

117 singlet∆E (eV): 6.25Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 2.09
69a -6.6215 87a 0.8964 1.41
71a -6.3828 82a 0.4735 2.15
72a -6.3099 82a 0.4735 1.9
73a -6.0950 84a 0.6340 1.88
73a -6.0950 85a 0.7124 1.83
73a -6.0950 89a 1.0626 1.96
74a -5.9816 83a 0.5766 1
74a -5.9816 86a 0.8772 17.51
74a -5.9816 87a 0.8964 7.01

118 singlet∆E (eV): 6.26Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 3.1
69a -6.6215 87a 0.8964 1.13
70a -6.5868 82a 0.4735 1.38
71a -6.3828 82a 0.4735 1.28
71a -6.3828 84a 0.6340 1.01
72a -6.3099 83a 0.5766 7.26
72a -6.3099 85a 0.7124 2.92
73a -6.0950 84a 0.6340 1.14
73a -6.0950 85a 0.7124 9.02
73a -6.0950 89a 1.0626 3.09

119 singlet∆E (eV): 6.27Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 82a 0.4735 3.55
72a -6.3099 83a 0.5766 5.17
72a -6.3099 84a 0.6340 2.03
72a -6.3099 85a 0.7124 7.05
73a -6.0950 87a 0.8964 5.67
74a -5.9816 86a 0.8772 4.15
75a -5.8981 88a 0.9974 1.23
75a -5.8981 91a 1.2722 1.7
76a -5.6390 91a 1.2722 1.07
76a -5.6390 92a 1.3673 3.36

120 singlet∆E (eV): 6.28Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 87a 0.8964 1.42
69a -6.6215 90a 1.0910 1.72
71a -6.3828 84a 0.6340 2.03
73a -6.0950 87a 0.8964 2.11
74a -5.9816 87a 0.8964 1.7
74a -5.9816 88a 0.9974 3.33
75a -5.8981 86a 0.8772 1.41
75a -5.8981 88a 0.9974 1.18
75a -5.8981 89a 1.0626 7.28
75a -5.8981 90a 1.0910 4.84

121 singlet∆E (eV): 6.28Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 82a 0.4735 1.63
71a -6.3828 83a 0.5766 1.33
72a -6.3099 83a 0.5766 3.37
72a -6.3099 84a 0.6340 2.76
72a -6.3099 85a 0.7124 8.69
72a -6.3099 87a 0.8964 2.38
73a -6.0950 85a 0.7124 1.41
73a -6.0950 86a 0.8772 15.16
73a -6.0950 87a 0.8964 1.39
73a -6.0950 89a 1.0626 3.78

122 singlet∆E (eV): 6.29Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 83a 0.5766 1.99
71a -6.3828 84a 0.6340 2.74
72a -6.3099 84a 0.6340 7.89
73a -6.0950 86a 0.8772 2.49
73a -6.0950 87a 0.8964 7.8
74a -5.9816 86a 0.8772 2.35
74a -5.9816 87a 0.8964 4.72
75a -5.8981 88a 0.9974 11.86
75a -5.8981 89a 1.0626 1.08
75a -5.8981 90a 1.0910 5.6

123 singlet∆E (eV): 6.30Osc. strength : 5.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 83a 0.5766 1.04
72a -6.3099 83a 0.5766 5.46
72a -6.3099 84a 0.6340 2.47
72a -6.3099 85a 0.7124 9.15
73a -6.0950 86a 0.8772 4.22
74a -5.9816 87a 0.8964 1.33
75a -5.8981 84a 0.6340 1.81
75a -5.8981 88a 0.9974 3.6
76a -5.6390 90a 1.0910 1.73
76a -5.6390 91a 1.2722 29.98

124 singlet∆E (eV): 6.30Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 81a 0.1560 1.79
70a -6.5868 82a 0.4735 1.7
70a -6.5868 84a 0.6340 1.56
71a -6.3828 83a 0.5766 6.42
71a -6.3828 85a 0.7124 2.5
72a -6.3099 84a 0.6340 23.6
72a -6.3099 86a 0.8772 1.47
73a -6.0950 86a 0.8772 1.27
73a -6.0950 88a 0.9974 2.37
74a -5.9816 86a 0.8772 2.47

125 singlet∆E (eV): 6.32Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 82a 0.4735 2.19
70a -6.5868 83a 0.5766 1.02
71a -6.3828 83a 0.5766 1.4
71a -6.3828 84a 0.6340 3.46
72a -6.3099 83a 0.5766 2.04
72a -6.3099 84a 0.6340 4.16
72a -6.3099 85a 0.7124 2.09
73a -6.0950 87a 0.8964 1.25
74a -5.9816 86a 0.8772 1.7
74a -5.9816 88a 0.9974 2.56

126 singlet∆E (eV): 6.33Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -6.3099 84a 0.6340 1.86
72a -6.3099 85a 0.7124 2.01
73a -6.0950 87a 0.8964 3.1
74a -5.9816 88a 0.9974 1.26
75a -5.8981 90a 1.0910 1.75
76a -5.6390 93a 1.4100 1.35
77a -4.9189 94a 1.5345 2.08
77a -4.9189 99a 2.1884 18.95
77a -4.9189 101a 2.2354 4.9
77a -4.9189 103a 2.6277 1.13

127 singlet∆E (eV): 6.33Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 82a 0.4735 2.94
71a -6.3828 82a 0.4735 1.21
71a -6.3828 83a 0.5766 3.05
71a -6.3828 84a 0.6340 17.96
71a -6.3828 85a 0.7124 2.73
72a -6.3099 84a 0.6340 1.53
72a -6.3099 86a 0.8772 1.49
72a -6.3099 87a 0.8964 1.21
72a -6.3099 90a 1.0910 1.06
73a -6.0950 86a 0.8772 7.92

128 singlet∆E (eV): 6.35Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 82a 0.4735 3.16
71a -6.3828 84a 0.6340 14.19
73a -6.0950 85a 0.7124 1.54
73a -6.0950 86a 0.8772 1.17
73a -6.0950 87a 0.8964 7.44
73a -6.0950 89a 1.0626 1.1
74a -5.9816 88a 0.9974 15.05
74a -5.9816 89a 1.0626 2.85
74a -5.9816 90a 1.0910 10
75a -5.8981 88a 0.9974 5.25

129 singlet∆E (eV): 6.35Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 83a 0.5766 1.03
71a -6.3828 84a 0.6340 7.65
72a -6.3099 84a 0.6340 1.66
72a -6.3099 85a 0.7124 3.32
72a -6.3099 86a 0.8772 1.71
73a -6.0950 85a 0.7124 1.66
73a -6.0950 86a 0.8772 8.15
73a -6.0950 87a 0.8964 1.59
73a -6.0950 88a 0.9974 3.2
74a -5.9816 89a 1.0626 1.26

130 singlet∆E (eV): 6.36Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 83a 0.5766 7.77
71a -6.3828 84a 0.6340 1.25
71a -6.3828 85a 0.7124 4.54
72a -6.3099 84a 0.6340 5.61
73a -6.0950 90a 1.0910 2.11
74a -5.9816 89a 1.0626 2
74a -5.9816 90a 1.0910 6.68
77a -4.9189 93a 1.4100 1.31
77a -4.9189 95a 1.5891 1.26
77a -4.9189 98a 2.0875 21.96

131 singlet∆E (eV): 6.36Osc. strength : 6.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 82a 0.4735 2.09
71a -6.3828 84a 0.6340 1.41
72a -6.3099 90a 1.0910 1.2
73a -6.0950 85a 0.7124 1.83
73a -6.0950 86a 0.8772 12.74
73a -6.0950 87a 0.8964 10.97
73a -6.0950 90a 1.0910 6.15
74a -5.9816 87a 0.8964 5.81
74a -5.9816 89a 1.0626 10.92
74a -5.9816 92a 1.3673 1.01

132 singlet∆E (eV): 6.37Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 83a 0.5766 10.51
71a -6.3828 84a 0.6340 3.07
71a -6.3828 85a 0.7124 8.46
71a -6.3828 86a 0.8772 1.12
72a -6.3099 82a 0.4735 1.4
72a -6.3099 84a 0.6340 3.22
72a -6.3099 87a 0.8964 1.2
73a -6.0950 86a 0.8772 1.58
73a -6.0950 87a 0.8964 1.52
73a -6.0950 88a 0.9974 2.39

133 singlet∆E (eV): 6.37Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 83a 0.5766 1.63
71a -6.3828 84a 0.6340 3.1
71a -6.3828 85a 0.7124 1.47
73a -6.0950 87a 0.8964 2.07
73a -6.0950 88a 0.9974 1.7
73a -6.0950 89a 1.0626 1.61
74a -5.9816 88a 0.9974 2.59
74a -5.9816 90a 1.0910 1.05
75a -5.8981 88a 0.9974 1.49
75a -5.8981 89a 1.0626 1.13

134 singlet∆E (eV): 6.40Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 88a 0.9974 5.96
73a -6.0950 90a 1.0910 4.5
74a -5.9816 88a 0.9974 2
75a -5.8981 91a 1.2722 1.35
75a -5.8981 93a 1.4100 4.04
76a -5.6390 92a 1.3673 7.79
76a -5.6390 93a 1.4100 6.69
76a -5.6390 94a 1.5345 1.12
76a -5.6390 95a 1.5891 2.12
76a -5.6390 96a 1.8151 1.41

135 singlet∆E (eV): 6.40Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 82a 0.4735 38.57
70a -6.5868 83a 0.5766 3.45
71a -6.3828 83a 0.5766 1.91
71a -6.3828 85a 0.7124 1.88
72a -6.3099 85a 0.7124 2.46
72a -6.3099 87a 0.8964 4.15
75a -5.8981 88a 0.9974 1.23
76a -5.6390 93a 1.4100 2.31
77a -4.9189 100a 2.2091 2.68
78a -4.9148 98a 2.0875 2.69

136 singlet∆E (eV): 6.41Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 82a 0.4735 5.61
70a -6.5868 83a 0.5766 2.43
71a -6.3828 84a 0.6340 3.68
72a -6.3099 87a 0.8964 1.31
73a -6.0950 86a 0.8772 1.46
73a -6.0950 87a 0.8964 1.17
73a -6.0950 88a 0.9974 5.19
73a -6.0950 90a 1.0910 7.88
74a -5.9816 88a 0.9974 2
74a -5.9816 89a 1.0626 1.02

137 singlet∆E (eV): 6.42Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 82a 0.4735 7.34
71a -6.3828 84a 0.6340 2.59
73a -6.0950 87a 0.8964 1.6
73a -6.0950 88a 0.9974 1.88
73a -6.0950 89a 1.0626 4.36
73a -6.0950 90a 1.0910 3.16
74a -5.9816 90a 1.0910 3.27
75a -5.8981 89a 1.0626 1.47
76a -5.6390 93a 1.4100 2.4
76a -5.6390 94a 1.5345 6.46

138 singlet∆E (eV): 6.43Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 82a 0.4735 1.36
69a -6.6215 84a 0.6340 1.27
70a -6.5868 82a 0.4735 3.75
71a -6.3828 84a 0.6340 4.33
72a -6.3099 85a 0.7124 1.16
73a -6.0950 86a 0.8772 3.57
73a -6.0950 88a 0.9974 5.98
73a -6.0950 90a 1.0910 3.49
74a -5.9816 88a 0.9974 5.64
74a -5.9816 89a 1.0626 7.04

139 singlet∆E (eV): 6.43Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 82a 0.4735 1.79
70a -6.5868 84a 0.6340 2.82
71a -6.3828 83a 0.5766 1.95
71a -6.3828 85a 0.7124 5.21
72a -6.3099 88a 0.9974 2.76
73a -6.0950 85a 0.7124 1.14
73a -6.0950 87a 0.8964 1.04
73a -6.0950 88a 0.9974 25.38
73a -6.0950 89a 1.0626 5.23
74a -5.9816 85a 0.7124 1.23

140 singlet∆E (eV): 6.45Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 1.17
69a -6.6215 82a 0.4735 49.75
69a -6.6215 83a 0.5766 1.13
69a -6.6215 84a 0.6340 11.92
69a -6.6215 86a 0.8772 2.22
70a -6.5868 82a 0.4735 1.58
70a -6.5868 83a 0.5766 3.53
70a -6.5868 84a 0.6340 1.26
70a -6.5868 85a 0.7124 1.59
73a -6.0950 86a 0.8772 1.9

141 singlet∆E (eV): 6.46Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 82a 0.4735 4.98
69a -6.6215 84a 0.6340 2.15
70a -6.5868 83a 0.5766 2.45
70a -6.5868 84a 0.6340 1.3
70a -6.5868 85a 0.7124 2.29
70a -6.5868 86a 0.8772 1.16
71a -6.3828 82a 0.4735 1.18
71a -6.3828 84a 0.6340 2.67
71a -6.3828 85a 0.7124 1.04
71a -6.3828 88a 0.9974 1.26

142 singlet∆E (eV): 6.47Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 82a 0.4735 1.73
70a -6.5868 82a 0.4735 1.82
70a -6.5868 83a 0.5766 5.01
70a -6.5868 85a 0.7124 3.07
71a -6.3828 86a 0.8772 1.45
72a -6.3099 84a 0.6340 1.21
73a -6.0950 88a 0.9974 1.22
73a -6.0950 89a 1.0626 3.11
73a -6.0950 90a 1.0910 1.36
74a -5.9816 89a 1.0626 1.57

143 singlet∆E (eV): 6.47Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 82a 0.4735 4.27
69a -6.6215 83a 0.5766 2.13
70a -6.5868 81a 0.1560 1
70a -6.5868 83a 0.5766 8.61
70a -6.5868 84a 0.6340 1.79
70a -6.5868 85a 0.7124 4.68
72a -6.3099 86a 0.8772 1.57
73a -6.0950 90a 1.0910 2.54
75a -5.8981 91a 1.2722 6.65
76a -5.6390 93a 1.4100 1.05

144 singlet∆E (eV): 6.49Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 1.56
69a -6.6215 82a 0.4735 1.35
69a -6.6215 83a 0.5766 1.78
69a -6.6215 84a 0.6340 5.26
69a -6.6215 85a 0.7124 1.87
70a -6.5868 82a 0.4735 2.87
70a -6.5868 83a 0.5766 12.23
70a -6.5868 85a 0.7124 3.59
70a -6.5868 86a 0.8772 1.43
70a -6.5868 90a 1.0910 1.52

145 singlet∆E (eV): 6.50Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 2.72
70a -6.5868 81a 0.1560 1.06
70a -6.5868 84a 0.6340 50.62
72a -6.3099 91a 1.2722 1.08
73a -6.0950 89a 1.0626 9.11
74a -5.9816 93a 1.4100 2.09
75a -5.8981 90a 1.0910 1.51
75a -5.8981 92a 1.3673 1.56
75a -5.8981 93a 1.4100 3.68
77a -4.9189 101a 2.2354 1.47

146 singlet∆E (eV): 6.51Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 1.7
69a -6.6215 82a 0.4735 4.34
69a -6.6215 84a 0.6340 7.9
69a -6.6215 85a 0.7124 1.51
70a -6.5868 83a 0.5766 1.27
70a -6.5868 85a 0.7124 1.5
74a -5.9816 91a 1.2722 1.13
74a -5.9816 92a 1.3673 1.86
75a -5.8981 94a 1.5345 3.33
76a -5.6390 93a 1.4100 1.9

147 singlet∆E (eV): 6.52Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 1.23
69a -6.6215 82a 0.4735 1.07
69a -6.6215 83a 0.5766 2.25
69a -6.6215 84a 0.6340 7.74
70a -6.5868 82a 0.4735 2.11
70a -6.5868 83a 0.5766 3.27
70a -6.5868 84a 0.6340 1.2
72a -6.3099 87a 0.8964 3.57
73a -6.0950 86a 0.8772 1.15
73a -6.0950 89a 1.0626 9.03

148 singlet∆E (eV): 6.52Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 1.46
69a -6.6215 82a 0.4735 3.92
69a -6.6215 84a 0.6340 13.25
70a -6.5868 81a 0.1560 1.03
70a -6.5868 82a 0.4735 2.01
71a -6.3828 86a 0.8772 4.32
72a -6.3099 87a 0.8964 1.87
72a -6.3099 89a 1.0626 1.25
73a -6.0950 88a 0.9974 8.41
73a -6.0950 89a 1.0626 11.08

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 81a 0.1560 1.08
69a -6.6215 82a 0.4735 1.42
69a -6.6215 84a 0.6340 2.76
70a -6.5868 84a 0.6340 2.43
73a -6.0950 89a 1.0626 1.36
73a -6.0950 90a 1.0910 5.42
74a -5.9816 92a 1.3673 1.1
75a -5.8981 93a 1.4100 3.59
75a -5.8981 94a 1.5345 1.4
76a -5.6390 93a 1.4100 1.81

150 singlet∆E (eV): 6.54Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 82a 0.4735 1.85
69a -6.6215 83a 0.5766 11.4
69a -6.6215 84a 0.6340 2.42
69a -6.6215 85a 0.7124 16.48
69a -6.6215 87a 0.8964 5.8
70a -6.5868 83a 0.5766 1.66
70a -6.5868 85a 0.7124 2.23
70a -6.5868 87a 0.8964 1.4
75a -5.8981 91a 1.2722 5.75
75a -5.8981 92a 1.3673 2.77

151 singlet∆E (eV): 6.55Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 4.14
69a -6.6215 85a 0.7124 4.9
69a -6.6215 87a 0.8964 1.92
74a -5.9816 91a 1.2722 1.83
74a -5.9816 92a 1.3673 1
75a -5.8981 92a 1.3673 4.87
76a -5.6390 95a 1.5891 2.39
77a -4.9189 96a 1.8151 1.59
77a -4.9189 99a 2.1884 1.34
77a -4.9189 100a 2.2091 1.24

152 singlet∆E (eV): 6.56Osc. strength : 7.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 1.21
69a -6.6215 84a 0.6340 5.17
71a -6.3828 85a 0.7124 2.29
71a -6.3828 86a 0.8772 7.56
71a -6.3828 87a 0.8964 1.31
71a -6.3828 88a 0.9974 1.39
71a -6.3828 89a 1.0626 10.65
72a -6.3099 85a 0.7124 1.07
72a -6.3099 86a 0.8772 24.64
72a -6.3099 89a 1.0626 2.83

153 singlet∆E (eV): 6.56Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 2.37
69a -6.6215 84a 0.6340 1.4
69a -6.6215 85a 0.7124 1.67
74a -5.9816 91a 1.2722 4.43
74a -5.9816 93a 1.4100 1.38
75a -5.8981 91a 1.2722 2.86
75a -5.8981 92a 1.3673 1.31
75a -5.8981 93a 1.4100 1.89
76a -5.6390 94a 1.5345 3.52
77a -4.9189 98a 2.0875 5.74

154 singlet∆E (eV): 6.57Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 83a 0.5766 4.73
69a -6.6215 84a 0.6340 5.84
69a -6.6215 85a 0.7124 2.89
69a -6.6215 87a 0.8964 2.02
70a -6.5868 85a 0.7124 1.67
71a -6.3828 85a 0.7124 1.04
72a -6.3099 86a 0.8772 3.39
72a -6.3099 87a 0.8964 4.01
73a -6.0950 92a 1.3673 1.37
74a -5.9816 91a 1.2722 5.24

155 singlet∆E (eV): 6.57Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 85a 0.7124 1.31
71a -6.3828 85a 0.7124 3.87
71a -6.3828 86a 0.8772 1.32
71a -6.3828 90a 1.0910 1.25
72a -6.3099 87a 0.8964 4.38
72a -6.3099 89a 1.0626 2.88
73a -6.0950 87a 0.8964 1.5
73a -6.0950 92a 1.3673 2.54
74a -5.9816 91a 1.2722 29.29
74a -5.9816 92a 1.3673 1.99

156 singlet∆E (eV): 6.58Osc. strength : 2.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 85a 0.7124 1.43
70a -6.5868 82a 0.4735 1.38
71a -6.3828 85a 0.7124 1.71
71a -6.3828 86a 0.8772 9.62
71a -6.3828 89a 1.0626 1.17
71a -6.3828 90a 1.0910 1.51
72a -6.3099 87a 0.8964 4.38
72a -6.3099 89a 1.0626 8.06
73a -6.0950 89a 1.0626 1.06
73a -6.0950 92a 1.3673 2.3

157 singlet∆E (eV): 6.59Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 82a 0.4735 1.14
72a -6.3099 86a 0.8772 7.56
72a -6.3099 87a 0.8964 4.2
72a -6.3099 89a 1.0626 1.22
72a -6.3099 90a 1.0910 1.82
74a -5.9816 91a 1.2722 2.87
75a -5.8981 89a 1.0626 1.38
75a -5.8981 91a 1.2722 3.74
75a -5.8981 94a 1.5345 1.73
76a -5.6390 94a 1.5345 1.06

158 singlet∆E (eV): 6.60Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 85a 0.7124 1.08
72a -6.3099 86a 0.8772 1.19
75a -5.8981 89a 1.0626 1.38
75a -5.8981 91a 1.2722 1.69
75a -5.8981 92a 1.3673 6.23
76a -5.6390 94a 1.5345 2.16
76a -5.6390 95a 1.5891 8.67
77a -4.9189 99a 2.1884 3.16
77a -4.9189 100a 2.2091 21.94
77a -4.9189 101a 2.2354 4.57

159 singlet∆E (eV): 6.60Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -6.0950 93a 1.4100 1.1
74a -5.9816 91a 1.2722 16.89
74a -5.9816 93a 1.4100 20.2
74a -5.9816 97a 1.8767 1.05
75a -5.8981 91a 1.2722 3.26
75a -5.8981 92a 1.3673 7.41
75a -5.8981 93a 1.4100 5.7
75a -5.8981 95a 1.5891 1.58
76a -5.6390 94a 1.5345 12.62
79a -4.8799 100a 2.2091 1.69

160 singlet∆E (eV): 6.61Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 85a 0.7124 1.41
70a -6.5868 85a 0.7124 2.9
70a -6.5868 87a 0.8964 1.35
71a -6.3828 87a 0.8964 9.44
72a -6.3099 83a 0.5766 1.39
72a -6.3099 85a 0.7124 3.53
72a -6.3099 86a 0.8772 3.27
72a -6.3099 87a 0.8964 1.03
72a -6.3099 90a 1.0910 1.08
73a -6.0950 91a 1.2722 5.2

161 singlet∆E (eV): 6.62Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 85a 0.7124 1.57
69a -6.6215 87a 0.8964 1.44
71a -6.3828 85a 0.7124 1.81
71a -6.3828 87a 0.8964 6.69
71a -6.3828 90a 1.0910 1.14
72a -6.3099 83a 0.5766 1.15
72a -6.3099 85a 0.7124 1.68
72a -6.3099 87a 0.8964 3.83
72a -6.3099 89a 1.0626 1.73
73a -6.0950 89a 1.0626 6.86

162 singlet∆E (eV): 6.63Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 85a 0.7124 1.37
70a -6.5868 85a 0.7124 2.55
71a -6.3828 81a 0.1560 1.16
71a -6.3828 83a 0.5766 3.5
71a -6.3828 85a 0.7124 6.16
71a -6.3828 86a 0.8772 18.07
71a -6.3828 87a 0.8964 17.97
71a -6.3828 88a 0.9974 3.01
72a -6.3099 87a 0.8964 4.47
72a -6.3099 88a 0.9974 5.08

163 singlet∆E (eV): 6.63Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 85a 0.7124 1.07
70a -6.5868 85a 0.7124 6.36
70a -6.5868 87a 0.8964 1.64
71a -6.3828 84a 0.6340 1.05
71a -6.3828 85a 0.7124 2.12
71a -6.3828 86a 0.8772 2.53
71a -6.3828 87a 0.8964 3.53
71a -6.3828 88a 0.9974 1.36
72a -6.3099 83a 0.5766 1.27
72a -6.3099 85a 0.7124 5

164 singlet∆E (eV): 6.65Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 87a 0.8964 1.68
71a -6.3828 87a 0.8964 2.95
73a -6.0950 91a 1.2722 1.96
74a -5.9816 91a 1.2722 1.43
74a -5.9816 93a 1.4100 1.1
75a -5.8981 92a 1.3673 3.47
78a -4.9148 101a 2.2354 3.44
79a -4.8799 101a 2.2354 20.59
80a -4.5658 102a 2.5855 4.87
80a -4.5658 103a 2.6277 19.05

165 singlet∆E (eV): 6.66Osc. strength : 7.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 87a 0.8964 1.13
72a -6.3099 85a 0.7124 1.7
72a -6.3099 87a 0.8964 1.64
72a -6.3099 88a 0.9974 1.6
73a -6.0950 90a 1.0910 3.39
73a -6.0950 91a 1.2722 17.56
75a -5.8981 92a 1.3673 11.03
75a -5.8981 93a 1.4100 5.81
75a -5.8981 94a 1.5345 1.35
76a -5.6390 94a 1.5345 1.63

166 singlet∆E (eV): 6.67Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.4168 81a 0.1560 1.39
70a -6.5868 86a 0.8772 1.53
70a -6.5868 87a 0.8964 1.63
71a -6.3828 84a 0.6340 1.82
72a -6.3099 88a 0.9974 2.27
73a -6.0950 91a 1.2722 13.19
73a -6.0950 93a 1.4100 1.17
74a -5.9816 93a 1.4100 1.68
76a -5.6390 95a 1.5891 1.64
77a -4.9189 101a 2.2354 1.79

167 singlet∆E (eV): 6.70Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 86a 0.8772 2.81
70a -6.5868 87a 0.8964 4.28
70a -6.5868 89a 1.0626 2.15
70a -6.5868 90a 1.0910 1.68
71a -6.3828 88a 0.9974 2.76
71a -6.3828 89a 1.0626 1.56
72a -6.3099 88a 0.9974 1.75
72a -6.3099 90a 1.0910 1.39
73a -6.0950 93a 1.4100 11.97
75a -5.8981 94a 1.5345 1.75

168 singlet∆E (eV): 6.70Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 87a 0.8964 1.9
70a -6.5868 85a 0.7124 1.18
70a -6.5868 87a 0.8964 1.26
70a -6.5868 90a 1.0910 1.47
72a -6.3099 88a 0.9974 1.33
73a -6.0950 91a 1.2722 1.75
73a -6.0950 92a 1.3673 4.15
73a -6.0950 93a 1.4100 31.49
74a -5.9816 92a 1.3673 2.15
78a -4.9148 101a 2.2354 2.94

169 singlet∆E (eV): 6.71Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 87a 0.8964 1.99
70a -6.5868 85a 0.7124 2.61
70a -6.5868 87a 0.8964 1.85
70a -6.5868 88a 0.9974 1.51
71a -6.3828 84a 0.6340 1.48
71a -6.3828 85a 0.7124 5.84
71a -6.3828 86a 0.8772 3.61
71a -6.3828 88a 0.9974 13.58
71a -6.3828 89a 1.0626 1.75
71a -6.3828 90a 1.0910 1.42

170 singlet∆E (eV): 6.72Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 85a 0.7124 1.53
69a -6.6215 87a 0.8964 2.6
69a -6.6215 90a 1.0910 3.41
71a -6.3828 85a 0.7124 1.45
71a -6.3828 86a 0.8772 4.16
71a -6.3828 90a 1.0910 3.53
72a -6.3099 87a 0.8964 1.95
72a -6.3099 88a 0.9974 10
72a -6.3099 90a 1.0910 1.04
73a -6.0950 91a 1.2722 9.54

171 singlet∆E (eV): 6.72Osc. strength : 5.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 83a 0.5766 1.31
69a -6.6215 87a 0.8964 3.41
70a -6.5868 85a 0.7124 13.04
70a -6.5868 86a 0.8772 1.87
70a -6.5868 87a 0.8964 13.65
71a -6.3828 86a 0.8772 1.22
71a -6.3828 87a 0.8964 1.53
71a -6.3828 89a 1.0626 2.81
71a -6.3828 90a 1.0910 4.05
72a -6.3099 88a 0.9974 6.1

172 singlet∆E (eV): 6.73Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 87a 0.8964 1.37
71a -6.3828 86a 0.8772 1.34
71a -6.3828 88a 0.9974 1.31
71a -6.3828 90a 1.0910 1.69
72a -6.3099 88a 0.9974 3.73
74a -5.9816 92a 1.3673 2.89
74a -5.9816 93a 1.4100 1.02
75a -5.8981 92a 1.3673 2.25
75a -5.8981 94a 1.5345 4.71
75a -5.8981 95a 1.5891 1.99

173 singlet∆E (eV): 6.75Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.4168 81a 0.1560 1.99
69a -6.6215 85a 0.7124 1.11
69a -6.6215 87a 0.8964 1.28
69a -6.6215 88a 0.9974 1.19
70a -6.5868 87a 0.8964 1.37
71a -6.3828 88a 0.9974 5.77
72a -6.3099 86a 0.8772 1.21
72a -6.3099 90a 1.0910 4.85
73a -6.0950 93a 1.4100 3.67
74a -5.9816 94a 1.5345 1.4

174 singlet∆E (eV): 6.76Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -6.5868 89a 1.0626 1.44
70a -6.5868 90a 1.0910 2.33
71a -6.3828 88a 0.9974 16.3
72a -6.3099 85a 0.7124 1.47
72a -6.3099 86a 0.8772 2.15
72a -6.3099 88a 0.9974 1.68
72a -6.3099 90a 1.0910 11.63
72a -6.3099 93a 1.4100 1.22
73a -6.0950 91a 1.2722 1.81
73a -6.0950 92a 1.3673 4.06

175 singlet∆E (eV): 6.77Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 83a 0.5766 1.03
69a -6.6215 82a 0.4735 1.15
69a -6.6215 85a 0.7124 8.67
69a -6.6215 86a 0.8772 1.01
69a -6.6215 87a 0.8964 7.63
69a -6.6215 88a 0.9974 1.33
69a -6.6215 90a 1.0910 2.25
70a -6.5868 85a 0.7124 2.12
70a -6.5868 86a 0.8772 5.38
70a -6.5868 87a 0.8964 1.78

176 singlet∆E (eV): 6.77Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 85a 0.7124 3.27
69a -6.6215 87a 0.8964 1.25
69a -6.6215 90a 1.0910 2.31
70a -6.5868 87a 0.8964 3.43
70a -6.5868 89a 1.0626 1.74
71a -6.3828 88a 0.9974 1.41
72a -6.3099 89a 1.0626 2.52
73a -6.0950 92a 1.3673 1.46
74a -5.9816 92a 1.3673 1.45
75a -5.8981 95a 1.5891 1.89

177 singlet∆E (eV): 6.78Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 85a 0.7124 6.58
69a -6.6215 86a 0.8772 3.07
69a -6.6215 87a 0.8964 3.04
69a -6.6215 90a 1.0910 4.14
70a -6.5868 87a 0.8964 4.72
71a -6.3828 83a 0.5766 1.1
71a -6.3828 86a 0.8772 2.08
72a -6.3099 89a 1.0626 6.71
73a -6.0950 92a 1.3673 1.65
74a -5.9816 92a 1.3673 1.95

178 singlet∆E (eV): 6.79Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.4168 81a 0.1560 1.75
70a -6.5868 85a 0.7124 1.81
70a -6.5868 86a 0.8772 1.96
70a -6.5868 87a 0.8964 4.47
70a -6.5868 88a 0.9974 1.5
71a -6.3828 88a 0.9974 2.08
71a -6.3828 89a 1.0626 5.3
72a -6.3099 89a 1.0626 7.85
73a -6.0950 92a 1.3673 3.7
73a -6.0950 95a 1.5891 2.26

179 singlet∆E (eV): 6.79Osc. strength : 8.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.3828 89a 1.0626 1.96
71a -6.3828 90a 1.0910 1.96
73a -6.0950 92a 1.3673 5.24
77a -4.9189 98a 2.0875 3.33
77a -4.9189 99a 2.1884 5.84
77a -4.9189 100a 2.2091 2.85
77a -4.9189 102a 2.5855 15.74
77a -4.9189 104a 2.7043 8.04
77a -4.9189 105a 2.8001 2.58
77a -4.9189 110a 3.1844 3.37

180 singlet∆E (eV): 6.80Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 1.11
71a -6.3828 90a 1.0910 1.6
73a -6.0950 92a 1.3673 37.46
73a -6.0950 93a 1.4100 6.57
73a -6.0950 94a 1.5345 5.62
74a -5.9816 91a 1.2722 2.18
74a -5.9816 93a 1.4100 2.01
74a -5.9816 95a 1.5891 4.32
74a -5.9816 97a 1.8767 2.16
75a -5.8981 95a 1.5891 3.57

181 singlet∆E (eV): 6.81Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.4168 81a 0.1560 9.15
68a -7.4168 83a 0.5766 2.27
68a -7.4168 85a 0.7124 1.65
70a -6.5868 87a 0.8964 1.41
70a -6.5868 88a 0.9974 2
71a -6.3828 86a 0.8772 2.76
71a -6.3828 89a 1.0626 3.55
71a -6.3828 90a 1.0910 2.29
72a -6.3099 90a 1.0910 3.5
74a -5.9816 94a 1.5345 2.12

182 singlet∆E (eV): 6.81Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 2.04
70a -6.5868 88a 0.9974 4.26
70a -6.5868 90a 1.0910 2.64
71a -6.3828 86a 0.8772 1.56
71a -6.3828 88a 0.9974 2.78
71a -6.3828 89a 1.0626 4.31
71a -6.3828 90a 1.0910 4.76
71a -6.3828 91a 1.2722 1.96
72a -6.3099 89a 1.0626 2.63
72a -6.3099 90a 1.0910 2.35

183 singlet∆E (eV): 6.82Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 82a 0.4735 1.83
67a -7.5315 87a 0.8964 2.07
68a -7.4168 81a 0.1560 23.43
68a -7.4168 83a 0.5766 6.13
68a -7.4168 85a 0.7124 5.18
69a -6.6215 85a 0.7124 2.49
69a -6.6215 86a 0.8772 1.51
70a -6.5868 84a 0.6340 1.75
70a -6.5868 88a 0.9974 1.03
71a -6.3828 89a 1.0626 4.34

184 singlet∆E (eV): 6.82Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.4168 81a 0.1560 1.18
70a -6.5868 86a 0.8772 1.06
70a -6.5868 90a 1.0910 1.13
72a -6.3099 89a 1.0626 2.07
72a -6.3099 90a 1.0910 1.24
74a -5.9816 94a 1.5345 1.43
75a -5.8981 91a 1.2722 1.32
75a -5.8981 94a 1.5345 4.54
75a -5.8981 95a 1.5891 4.16
75a -5.8981 96a 1.8151 1.03

185 singlet∆E (eV): 6.83Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 86a 0.8772 1.66
70a -6.5868 88a 0.9974 3.54
70a -6.5868 90a 1.0910 1.06
71a -6.3828 89a 1.0626 5.31
71a -6.3828 90a 1.0910 5.02
72a -6.3099 90a 1.0910 1.42
72a -6.3099 91a 1.2722 3.26
72a -6.3099 93a 1.4100 1.3
73a -6.0950 94a 1.5345 2.19
74a -5.9816 94a 1.5345 31.92

186 singlet∆E (eV): 6.84Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 1.24
67a -7.5315 83a 0.5766 1.88
67a -7.5315 85a 0.7124 2.01
68a -7.4168 83a 0.5766 5.11
68a -7.4168 85a 0.7124 1.63
69a -6.6215 87a 0.8964 2.17
69a -6.6215 88a 0.9974 3.07
70a -6.5868 86a 0.8772 1.74
70a -6.5868 88a 0.9974 19.07
70a -6.5868 90a 1.0910 7.77

187 singlet∆E (eV): 6.86Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 3.03
68a -7.4168 82a 0.4735 1.06
68a -7.4168 83a 0.5766 3.65
68a -7.4168 85a 0.7124 3.22
70a -6.5868 84a 0.6340 1.16
70a -6.5868 86a 0.8772 3.72
70a -6.5868 87a 0.8964 1.62
70a -6.5868 88a 0.9974 1.72
70a -6.5868 89a 1.0626 2.43
70a -6.5868 90a 1.0910 2.06

188 singlet∆E (eV): 6.86Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 1.9
67a -7.5315 85a 0.7124 1.06
68a -7.4168 83a 0.5766 4.35
68a -7.4168 85a 0.7124 2.3
69a -6.6215 86a 0.8772 1.73
69a -6.6215 87a 0.8964 1.74
69a -6.6215 90a 1.0910 1.94
70a -6.5868 86a 0.8772 2.81
72a -6.3099 91a 1.2722 1.66
73a -6.0950 92a 1.3673 4.32

189 singlet∆E (eV): 6.87Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 87a 0.8964 1.39
68a -7.4168 81a 0.1560 3.61
68a -7.4168 83a 0.5766 8.31
68a -7.4168 85a 0.7124 5.61
69a -6.6215 86a 0.8772 2.89
70a -6.5868 84a 0.6340 2.64
70a -6.5868 86a 0.8772 17.62
70a -6.5868 87a 0.8964 7.03
70a -6.5868 88a 0.9974 2.08
70a -6.5868 89a 1.0626 2.67

190 singlet∆E (eV): 6.88Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 4.37
67a -7.5315 83a 0.5766 2.97
67a -7.5315 85a 0.7124 3.25
68a -7.4168 81a 0.1560 3.42
68a -7.4168 83a 0.5766 1.62
68a -7.4168 85a 0.7124 1.31
68a -7.4168 87a 0.8964 2.4
69a -6.6215 87a 0.8964 3.32
69a -6.6215 90a 1.0910 6.06
70a -6.5868 86a 0.8772 10.59

191 singlet∆E (eV): 6.89Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 3.56
67a -7.5315 83a 0.5766 3.35
67a -7.5315 85a 0.7124 2.19
68a -7.4168 81a 0.1560 2.6
68a -7.4168 87a 0.8964 1.37
69a -6.6215 86a 0.8772 5.3
69a -6.6215 89a 1.0626 6.14
69a -6.6215 90a 1.0910 4.45
70a -6.5868 86a 0.8772 3.01
70a -6.5868 87a 0.8964 1.6

192 singlet∆E (eV): 6.89Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 4.93
67a -7.5315 87a 0.8964 1.21
68a -7.4168 81a 0.1560 17.27
68a -7.4168 82a 0.4735 1.69
68a -7.4168 83a 0.5766 3.23
68a -7.4168 85a 0.7124 2.56
69a -6.6215 86a 0.8772 2.44
70a -6.5868 83a 0.5766 2.59
70a -6.5868 86a 0.8772 5.54
70a -6.5868 87a 0.8964 1.02

193 singlet∆E (eV): 6.90Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.4168 81a 0.1560 1.98
69a -6.6215 86a 0.8772 8.59
69a -6.6215 87a 0.8964 1.69
70a -6.5868 89a 1.0626 1.08
72a -6.3099 91a 1.2722 4.77
74a -5.9816 94a 1.5345 1.32
74a -5.9816 95a 1.5891 1.36
76a -5.6390 96a 1.8151 2.66
77a -4.9189 101a 2.2354 2.23
77a -4.9189 102a 2.5855 7.06

194 singlet∆E (eV): 6.91Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.4168 81a 0.1560 1.96
69a -6.6215 86a 0.8772 35.83
69a -6.6215 87a 0.8964 6.06
69a -6.6215 89a 1.0626 3.53
70a -6.5868 86a 0.8772 1.2
70a -6.5868 89a 1.0626 1.42
71a -6.3828 91a 1.2722 1.62
73a -6.0950 94a 1.5345 2.78
74a -5.9816 95a 1.5891 1.28
75a -5.8981 94a 1.5345 2.15

195 singlet∆E (eV): 6.91Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 1.87
67a -7.5315 83a 0.5766 2.28
68a -7.4168 81a 0.1560 6.4
68a -7.4168 83a 0.5766 3.46
68a -7.4168 85a 0.7124 2.1
69a -6.6215 88a 0.9974 2.4
69a -6.6215 89a 1.0626 3.21
69a -6.6215 90a 1.0910 1.94
70a -6.5868 90a 1.0910 1.38
71a -6.3828 91a 1.2722 5.65

196 singlet∆E (eV): 6.93Osc. strength : 9.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -6.6215 86a 0.8772 3.51
69a -6.6215 88a 0.9974 1.28
69a -6.6215 90a 1.0910 3.88
70a -6.5868 88a 0.9974 1.67
70a -6.5868 89a 1.0626 3.19
71a -6.3828 91a 1.2722 3.46
71a -6.3828 93a 1.4100 1.99
72a -6.3099 91a 1.2722 6.65
72a -6.3099 93a 1.4100 16.44
73a -6.0950 94a 1.5345 2.88

197 singlet∆E (eV): 6.94Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 83a 0.5766 1.33
69a -6.6215 88a 0.9974 2.55
69a -6.6215 90a 1.0910 1.4
72a -6.3099 93a 1.4100 1.7
73a -6.0950 94a 1.5345 1.64
76a -5.6390 96a 1.8151 1.69
76a -5.6390 98a 2.0875 1.27
77a -4.9189 103a 2.6277 1.31
79a -4.8799 100a 2.2091 1.31
79a -4.8799 105a 2.8001 3.47

198 singlet∆E (eV): 6.94Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 5.96
67a -7.5315 83a 0.5766 2.49
67a -7.5315 85a 0.7124 1.4
68a -7.4168 87a 0.8964 2.18
69a -6.6215 83a 0.5766 1.44
69a -6.6215 88a 0.9974 12.84
69a -6.6215 89a 1.0626 6.3
69a -6.6215 90a 1.0910 10.2
70a -6.5868 89a 1.0626 1.43
72a -6.3099 91a 1.2722 3

199 singlet∆E (eV): 6.95Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 4.27
68a -7.4168 81a 0.1560 1.18
69a -6.6215 88a 0.9974 2.29
70a -6.5868 90a 1.0910 1.15
71a -6.3828 91a 1.2722 3.83
72a -6.3099 91a 1.2722 26
73a -6.0950 95a 1.5891 1.84
74a -5.9816 92a 1.3673 1.48
74a -5.9816 95a 1.5891 1.99
76a -5.6390 97a 1.8767 1.16

200 singlet∆E (eV): 6.95Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -7.5315 81a 0.1560 1.74
69a -6.6215 88a 0.9974 1.5
69a -6.6215 89a 1.0626 2.18
70a -6.5868 84a 0.6340 1
70a -6.5868 86a 0.8772 1.1
71a -6.3828 88a 0.9974 1.03
71a -6.3828 91a 1.2722 3.14
72a -6.3099 91a 1.2722 1.69
72a -6.3099 92a 1.3673 6.23
72a -6.3099 93a 1.4100 41.45

Final results

Total Energy -1660.75559085 Eh
Final Single Point Energy -1660.65651138
CPCM Dielectric -0.91430935 Eh
Nuclear Repulsion 1758.2658567 Eh

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