GENERAL INFO

Title: /Principal_dataset/3d 3d-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328829
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H10N6O3S2
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 C22 1.751238
S2 C20 1.751274
O3 H36 0.964696
O3 C11 1.365748
N4 C23 1.371582
N4 H27 1.007785
N4 H28 1.019774
N5 H29 1.026309
N5 C17 1.362702
N5 H30 1.007659
O6 C26 1.282672
O7 C16 1.285261
C8 C15 1.512883
C8 H31 1.095359
C8 C25 1.518714
C8 C12 1.520319
C9 H32 1.086326
C9 C11 1.389695
C9 C10 1.384976
C10 H33 1.085459
C10 C12 1.393616
C11 C13 1.385851
C12 C14 1.389894
C13 H34 1.085071
C13 C14 1.389071
C14 H35 1.084067
C15 C16 1.420570
C15 C17 1.394407
C16 N18 1.358220
C17 N19 1.346225
N18 C20 1.337179
N19 C20 1.341583
N21 C23 1.343265
N21 C22 1.342561
C22 N24 1.335866
C23 C25 1.395179
N24 C26 1.359448
C25 C26 1.419750

Solvation input

CPCM Dielectric -0.90432543Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1927.44692641 Eh
Nuclear Repulsion 2548.73414957 Eh
Electronic Energy -4476.18107598 Eh
One Electron Energy -7807.32102004 Eh
Two Electron Energy 3331.13994406 Eh
Potential Energy -3847.51463435 Eh
Kinetic Energy 1920.06770794 Eh
Virial Ratio 2.00384321

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.56976 -1.33040 4.23936
y 0.12754 0.29188 0.41942
z 14.25558 -4.41052 9.84506
μ [Debye] 27.26642

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 -70.833374 0.00 0 0.0000
1 singlet -70.692351 3.84 30951 323.097 8.91E-03 -2.62E-01 1.18E-01 -1.08E-01 3.07E-01
2 singlet -70.689045 3.93 31676 315.697 1.85E-02 -3.78E-01 1.71E-01 1.41E-01 4.38E-01
3 singlet -70.683024 4.09 32998 303.053 7.29E-02 -1.16E-01 7.65E-02 -8.41E-01 8.53E-01
4 singlet -70.679702 4.18 33727 296.503 3.80E-02 3.19E-02 -6.04E-01 6.58E-02 6.09E-01
5 singlet -70.679392 4.19 33795 295.906 4.08E-02 1.64E-01 5.96E-01 1.25E-01 6.31E-01
6 singlet -70.679034 4.20 33873 295.220 1.25E-01 -1.04 1.05E-01 3.52E-01 1.10
7 singlet -70.677442 4.24 34223 292.204 3.66E-02 -4.06E-01 1.60E-01 4.01E-01 5.93E-01
8 singlet -70.675645 4.29 34617 288.877 1.11E-03 -9.60E-02 -1.43E-02 -3.40E-02 1.02E-01
9 singlet -70.675256 4.30 34703 288.166 6.42E-03 -2.41E-01 3.16E-02 3.75E-02 2.46E-01
10 singlet -70.673961 4.34 34987 285.825 5.13E-03 -4.00E-02 -1.58E-01 1.46E-01 2.19E-01
11 singlet -70.673047 4.36 35187 284.196 5.59E-01 -2.16 4.13E-01 6.31E-01 2.28
12 singlet -70.672107 4.39 35394 282.539 3.39E-04 2.90E-02 -2.83E-02 3.89E-02 5.62E-02
13 singlet -70.671635 4.40 35497 281.713 6.29E-03 2.28E-01 -7.73E-02 -1.04E-02 2.41E-01
14 singlet -70.668690 4.48 36144 276.676 1.93E-02 7.56E-02 -1.95E-01 3.63E-01 4.19E-01
15 singlet -70.668461 4.49 36194 276.291 2.29E-03 8.64E-02 7.89E-02 8.48E-02 1.44E-01
16 singlet -70.666510 4.54 36622 273.061 1.13E-01 3.75E-01 -1.77E-03 9.39E-01 1.01
17 singlet -70.665314 4.57 36885 271.119 9.20E-02 -1.91E-01 -1.15E-01 -8.78E-01 9.06E-01
18 singlet -70.664104 4.61 37150 269.181 9.21E-03 -6.62E-03 -9.25E-02 -2.70E-01 2.85E-01
19 singlet -70.662938 4.64 37406 267.338 2.89E-02 1.78E-01 4.71E-01 2.56E-02 5.05E-01
20 singlet -70.662666 4.65 37466 266.913 5.34E-03 -5.02E-02 -1.56E-01 -1.41E-01 2.16E-01
21 singlet -70.661221 4.68 37783 264.673 2.05E-02 1.38E-01 -3.90E-01 -8.59E-02 4.23E-01
22 singlet -70.660717 4.70 37894 263.899 5.93E-02 1.80E-01 -3.15E-01 6.19E-01 7.18E-01
23 singlet -70.658651 4.75 38347 260.779 1.72E-02 1.23E-01 -3.31E-01 -1.52E-01 3.85E-01
24 singlet -70.658479 4.76 38385 260.523 7.97E-03 -9.32E-03 7.05E-02 -2.51E-01 2.61E-01
25 singlet -70.657840 4.78 38525 259.575 8.85E-03 1.03E-01 2.49E-02 2.53E-01 2.75E-01
26 singlet -70.657447 4.79 38611 258.995 4.85E-04 -3.84E-02 6.85E-03 -5.11E-02 6.43E-02
27 singlet -70.656977 4.80 38714 258.304 2.69E-02 -3.04E-01 -3.69E-01 -1.17E-02 4.78E-01
28 singlet -70.656340 4.82 38854 257.375 4.73E-03 5.93E-02 1.86E-01 -4.21E-02 2.00E-01
29 singlet -70.656219 4.82 38881 257.199 6.13E-05 1.79E-02 -2.19E-03 1.38E-02 2.28E-02
30 singlet -70.655550 4.84 39028 256.232 4.21E-02 4.55E-01 1.67E-01 -3.47E-01 5.96E-01
31 singlet -70.654184 4.88 39327 254.278 6.49E-03 4.03E-02 7.86E-02 2.15E-01 2.33E-01
32 singlet -70.653130 4.90 39559 252.791 9.02E-03 2.51E-01 1.07E-01 8.90E-03 2.74E-01
33 singlet -70.652989 4.91 39590 252.593 2.09E-02 -3.48E-01 2.08E-01 -9.82E-02 4.17E-01
34 singlet -70.652849 4.91 39620 252.398 1.97E-02 -3.72E-01 -9.22E-02 -1.29E-01 4.05E-01
35 singlet -70.652655 4.92 39663 252.127 2.70E-03 -5.23E-03 1.02E-01 -1.09E-01 1.49E-01
36 singlet -70.652493 4.92 39698 251.902 3.92E-03 1.75E-01 -3.93E-03 -4.34E-02 1.80E-01
37 singlet -70.652407 4.92 39717 251.781 3.24E-03 -1.70E-02 1.31E-01 9.64E-02 1.64E-01
38 singlet -70.650200 4.98 40202 248.748 4.69E-02 -5.79E-01 2.15E-01 4.51E-02 6.19E-01
39 singlet -70.649528 5.00 40349 247.839 6.05E-03 -1.63E-01 4.09E-02 -1.44E-01 2.22E-01
40 singlet -70.648735 5.02 40523 246.774 6.09E-02 6.74E-01 -1.36E-01 1.48E-01 7.03E-01
41 singlet -70.648648 5.03 40542 246.658 3.81E-02 -3.89E-01 2.01E-01 3.43E-01 5.56E-01
42 singlet -70.647960 5.05 40693 245.742 1.04E-02 -4.40E-02 3.84E-02 -2.84E-01 2.90E-01
43 singlet -70.647195 5.07 40861 244.733 8.81E-03 -1.27E-01 -2.72E-02 -2.32E-01 2.66E-01
44 singlet -70.646928 5.07 40920 244.382 3.34E-02 -3.97E-01 3.37E-02 3.30E-01 5.18E-01
45 singlet -70.644879 5.13 41370 241.726 2.42E-02 -8.13E-02 -3.24E-02 4.30E-01 4.39E-01
46 singlet -70.644092 5.15 41542 240.721 1.41E-02 2.93E-01 7.38E-03 1.60E-01 3.34E-01
47 singlet -70.643733 5.16 41621 240.265 3.33E-03 -9.30E-02 4.68E-02 -1.24E-01 1.62E-01
48 singlet -70.643208 5.17 41736 239.602 9.86E-03 1.34E-01 -7.18E-02 2.33E-01 2.78E-01
49 singlet -70.643145 5.18 41750 239.522 4.76E-03 -1.06E-01 5.89E-02 -1.50E-01 1.93E-01
50 singlet -70.642912 5.18 41801 239.230 4.34E-03 1.00E-01 -1.54E-01 1.83E-02 1.84E-01
51 singlet -70.642214 5.20 41955 238.356 7.70E-03 -1.18E-01 7.49E-03 2.15E-01 2.45E-01
52 singlet -70.642147 5.20 41969 238.272 2.67E-02 9.34E-02 -9.17E-02 -4.38E-01 4.57E-01
53 singlet -70.641713 5.22 42065 237.732 1.98E-02 3.47E-02 3.83E-03 3.93E-01 3.94E-01
54 singlet -70.641219 5.23 42173 237.121 3.15E-02 -4.54E-01 1.72E-01 9.89E-02 4.96E-01
55 singlet -70.640984 5.24 42225 236.831 2.82E-02 4.20E-01 -9.50E-02 1.84E-01 4.69E-01
56 singlet -70.640375 5.25 42358 236.085 1.48E-02 2.38E-01 -8.67E-02 -2.25E-01 3.39E-01
57 singlet -70.640127 5.26 42413 235.782 4.31E-04 4.17E-02 3.09E-02 2.54E-02 5.78E-02
58 singlet -70.640106 5.26 42417 235.757 2.00E-03 1.12E-01 -5.32E-03 -5.40E-02 1.24E-01
59 singlet -70.638921 5.29 42677 234.319 5.19E-03 -1.78E-01 7.63E-02 -4.88E-02 2.00E-01
60 singlet -70.638386 5.31 42795 233.676 3.79E-03 -9.57E-02 -2.96E-02 1.38E-01 1.70E-01
61 singlet -70.638168 5.31 42843 233.415 5.50E-03 6.99E-02 -5.33E-02 -1.85E-01 2.05E-01
62 singlet -70.637910 5.32 42899 233.108 2.26E-03 9.21E-02 9.37E-02 -9.49E-03 1.31E-01
63 singlet -70.637428 5.33 43005 232.534 3.90E-03 3.04E-02 -1.42E-01 9.32E-02 1.72E-01
64 singlet -70.636821 5.35 43138 231.816 1.33E-02 6.33E-02 -3.11E-01 -2.85E-02 3.18E-01
65 singlet -70.636075 5.37 43302 230.940 7.70E-03 -1.81E-01 -6.71E-02 -1.45E-01 2.42E-01
66 singlet -70.635587 5.38 43409 230.370 1.36E-02 2.46E-01 -9.36E-03 -2.05E-01 3.21E-01
67 singlet -70.635340 5.39 43463 230.082 3.57E-03 -9.49E-02 -4.03E-02 1.28E-01 1.64E-01
68 singlet -70.634727 5.41 43598 229.372 1.25E-03 6.52E-02 -3.80E-02 -6.11E-02 9.72E-02
69 singlet -70.634647 5.41 43615 229.279 5.68E-03 -1.12E-02 2.03E-01 3.94E-02 2.07E-01
70 singlet -70.634095 5.42 43736 228.645 1.66E-02 -2.83E-01 -8.84E-02 1.91E-01 3.53E-01
71 singlet -70.632739 5.46 44034 227.099 8.35E-04 -5.08E-02 5.37E-02 -2.78E-02 7.90E-02
72 singlet -70.632455 5.47 44096 226.778 2.23E-03 -9.55E-02 -7.88E-02 -3.65E-02 1.29E-01
73 singlet -70.632080 5.48 44179 226.356 1.93E-02 8.32E-02 -2.95E-01 2.23E-01 3.79E-01
74 singlet -70.632046 5.48 44186 226.318 7.70E-03 -7.95E-02 1.35E-01 -1.80E-01 2.39E-01
75 singlet -70.631740 5.49 44253 225.974 7.93E-03 1.27E-01 1.48E-01 -1.43E-01 2.42E-01
76 singlet -70.631406 5.50 44327 225.601 6.20E-03 7.42E-02 -4.26E-02 -1.96E-01 2.14E-01
77 singlet -70.631243 5.50 44362 225.419 1.02E-02 -8.39E-02 -2.55E-01 -5.97E-02 2.75E-01
78 singlet -70.631055 5.51 44404 225.209 6.06E-03 7.91E-03 -2.10E-01 -2.83E-02 2.12E-01
79 singlet -70.630861 5.51 44446 224.994 1.22E-02 -2.68E-01 -1.02E-01 -8.99E-02 3.00E-01
80 singlet -70.630457 5.52 44535 224.545 8.32E-04 4.98E-02 -7.00E-03 6.01E-02 7.84E-02
81 singlet -70.630248 5.53 44581 224.315 3.07E-02 4.11E-02 -8.40E-02 -4.67E-01 4.76E-01
82 singlet -70.629412 5.55 44764 223.395 1.78E-03 9.42E-02 -4.73E-02 -4.47E-02 1.14E-01
83 singlet -70.628504 5.57 44963 222.405 1.00E-02 -1.53E-01 -6.03E-02 -2.15E-01 2.71E-01
84 singlet -70.628128 5.58 45046 221.997 5.60E-02 -3.20E-01 -4.16E-01 -3.64E-01 6.39E-01
85 singlet -70.627683 5.60 45144 221.517 1.85E-02 -3.39E-01 6.93E-02 -1.23E-01 3.67E-01
86 singlet -70.627375 5.61 45211 221.186 4.67E-03 -1.02E-01 -6.70E-02 -1.38E-01 1.84E-01
87 singlet -70.627335 5.61 45220 221.143 3.71E-03 1.64E-02 1.15E-01 1.16E-01 1.64E-01
88 singlet -70.626926 5.62 45310 220.705 2.22E-03 9.34E-02 -7.64E-02 -3.97E-02 1.27E-01
89 singlet -70.626646 5.63 45371 220.406 1.42E-02 1.69E-01 -6.59E-03 -2.73E-01 3.21E-01
90 singlet -70.626288 5.64 45450 220.025 9.93E-03 1.75E-01 -1.30E-01 1.55E-01 2.68E-01
91 singlet -70.625565 5.65 45609 219.259 3.18E-02 -3.91E-01 -2.58E-01 -9.54E-02 4.79E-01
92 singlet -70.625303 5.66 45666 218.983 4.20E-03 -7.48E-02 -9.20E-02 1.27E-01 1.74E-01
93 singlet -70.624797 5.68 45777 218.452 4.12E-02 4.77E-01 2.36E-01 1.13E-01 5.44E-01
94 singlet -70.624618 5.68 45816 218.265 7.89E-03 -2.78E-02 -5.24E-02 2.30E-01 2.38E-01
95 singlet -70.624166 5.69 45916 217.793 3.26E-02 -4.60E-01 7.59E-02 -1.28E-01 4.84E-01
96 singlet -70.623946 5.70 45964 217.564 2.19E-02 -1.30E-01 -3.25E-01 -1.85E-01 3.96E-01
97 singlet -70.623698 5.71 46018 217.307 1.26E-02 1.36E-01 7.62E-02 -2.56E-01 3.00E-01
98 singlet -70.623278 5.72 46110 216.873 2.71E-02 2.40E-01 -1.05E-01 -3.53E-01 4.40E-01
99 singlet -70.623068 5.72 46157 216.656 3.92E-03 -3.68E-02 7.89E-02 1.42E-01 1.67E-01
100 singlet -70.622898 5.73 46194 216.481 1.69E-02 1.34E-01 2.95E-01 1.25E-01 3.47E-01
101 singlet -70.622692 5.73 46239 216.270 1.27E-02 2.88E-02 1.06E-01 -2.80E-01 3.01E-01
102 singlet -70.622485 5.74 46284 216.057 1.37E-02 2.75E-01 7.57E-03 -1.49E-01 3.13E-01
103 singlet -70.621783 5.76 46439 215.340 1.42E-02 -2.88E-01 -4.24E-02 -1.28E-01 3.18E-01
104 singlet -70.621503 5.77 46500 215.056 1.88E-02 3.42E-01 -1.28E-01 -4.25E-03 3.65E-01
105 singlet -70.621167 5.77 46574 214.715 4.71E-03 -1.29E-02 -3.14E-02 -1.79E-01 1.82E-01
106 singlet -70.620825 5.78 46649 214.370 1.05E-02 -2.20E-01 -2.07E-03 -1.59E-01 2.72E-01
107 singlet -70.620492 5.79 46722 214.035 9.36E-03 -1.01E-01 -2.01E-01 1.22E-01 2.56E-01
108 singlet -70.620207 5.80 46785 213.748 3.00E-02 -4.24E-01 1.60E-01 7.43E-02 4.60E-01
109 singlet -70.619894 5.81 46853 213.435 5.07E-02 -4.74E-01 -3.14E-01 1.80E-01 5.97E-01
110 singlet -70.619802 5.81 46873 213.343 1.40E-02 2.53E-01 1.75E-01 -6.07E-02 3.14E-01
111 singlet -70.619473 5.82 46946 213.015 2.31E-02 2.50E-01 -1.35E-01 -2.85E-01 4.03E-01
112 singlet -70.619343 5.82 46974 212.885 2.59E-03 8.56E-02 -9.05E-02 -5.12E-02 1.34E-01
113 singlet -70.619134 5.83 47020 212.678 5.69E-03 -8.67E-02 -6.42E-03 1.79E-01 1.99E-01
114 singlet -70.618614 5.84 47134 212.163 9.19E-03 -2.75E-02 -1.46E-01 2.04E-01 2.53E-01
115 singlet -70.618346 5.85 47193 211.898 1.80E-02 -2.99E-01 -7.51E-02 -1.73E-01 3.54E-01
116 singlet -70.617844 5.86 47303 211.405 2.15E-03 3.43E-02 -1.08E-01 -4.55E-02 1.22E-01
117 singlet -70.617447 5.88 47390 211.016 1.17E-02 -1.75E-01 1.22E-01 -1.89E-01 2.85E-01
118 singlet -70.617136 5.88 47459 210.712 1.94E-03 7.10E-02 5.34E-02 -7.48E-02 1.16E-01
119 singlet -70.616940 5.89 47501 210.522 1.85E-03 5.49E-02 2.20E-02 9.65E-02 1.13E-01
120 singlet -70.616629 5.90 47570 210.220 1.20E-02 -8.32E-02 -2.52E-01 1.14E-01 2.89E-01
121 singlet -70.616448 5.90 47609 210.045 4.68E-03 1.09E-01 2.42E-02 1.40E-01 1.80E-01
122 singlet -70.616249 5.91 47653 209.852 1.72E-03 9.19E-02 -5.39E-02 2.29E-02 1.09E-01
123 singlet -70.615889 5.92 47732 209.504 5.58E-03 -1.64E-01 -4.30E-02 9.78E-02 1.96E-01
124 singlet -70.615647 5.92 47785 209.272 3.68E-03 -1.30E-01 -2.85E-02 -8.73E-02 1.59E-01
125 singlet -70.615493 5.93 47819 209.124 2.24E-02 -1.63E-01 9.49E-03 -3.57E-01 3.92E-01
126 singlet -70.615231 5.94 47876 208.873 2.15E-02 -1.85E-03 7.87E-02 -3.76E-01 3.84E-01
127 singlet -70.615132 5.94 47898 208.778 7.13E-04 3.52E-02 1.51E-03 6.05E-02 6.99E-02
128 singlet -70.614944 5.94 47940 208.598 2.98E-02 -4.45E-01 4.18E-02 7.07E-02 4.52E-01
129 singlet -70.614425 5.96 48053 208.104 4.65E-02 5.48E-01 -8.63E-02 -1.02E-01 5.64E-01
130 singlet -70.614153 5.97 48113 207.846 2.17E-02 3.37E-01 -1.87E-01 8.18E-03 3.86E-01
131 singlet -70.613685 5.98 48216 207.403 2.78E-02 2.02E-02 -4.21E-03 4.35E-01 4.35E-01
132 singlet -70.613109 5.99 48342 206.860 2.63E-02 4.14E-01 -5.75E-02 6.74E-02 4.23E-01
133 singlet -70.612913 6.00 48385 206.677 6.10E-02 -5.34E-01 1.40E-01 -3.32E-01 6.44E-01
134 singlet -70.612342 6.01 48511 206.142 2.66E-03 2.03E-02 5.67E-02 -1.20E-01 1.34E-01
135 singlet -70.611931 6.03 48601 205.760 1.73E-02 -2.82E-01 1.94E-01 6.83E-03 3.43E-01
136 singlet -70.611408 6.04 48716 205.275 9.64E-04 6.42E-02 -4.61E-02 -1.61E-02 8.07E-02
137 singlet -70.611381 6.04 48721 205.251 1.09E-01 2.45E-01 -1.38E-01 -8.11E-01 8.58E-01
138 singlet -70.611196 6.05 48762 205.080 8.03E-03 1.98E-01 -6.22E-02 -1.04E-01 2.32E-01
139 singlet -70.610999 6.05 48805 204.898 8.82E-03 -2.23E-01 7.12E-02 6.83E-02 2.43E-01
140 singlet -70.610577 6.06 48898 204.509 1.68E-02 -8.54E-02 -2.26E-01 2.33E-01 3.36E-01
141 singlet -70.610352 6.07 48947 204.303 2.37E-02 1.92E-01 3.40E-01 8.19E-02 3.99E-01
142 singlet -70.609900 6.08 49047 203.890 2.61E-02 -1.60E-01 -3.15E-01 2.24E-01 4.19E-01
143 singlet -70.609715 6.09 49087 203.721 2.29E-02 2.64E-01 2.81E-01 -6.63E-02 3.91E-01
144 singlet -70.609348 6.10 49168 203.388 1.82E-02 -9.83E-02 3.31E-01 5.26E-02 3.49E-01
145 singlet -70.608977 6.11 49249 203.052 2.05E-02 -2.41E-01 -2.43E-01 -1.40E-01 3.70E-01
146 singlet -70.608656 6.11 49320 202.761 2.57E-03 -3.15E-02 1.19E-01 4.22E-02 1.30E-01
147 singlet -70.608465 6.12 49362 202.589 3.27E-02 -3.80E-01 2.28E-01 1.44E-01 4.67E-01
148 singlet -70.608069 6.13 49448 202.233 7.98E-03 -1.54E-01 -1.63E-01 -4.95E-02 2.30E-01
149 singlet -70.607797 6.14 49508 201.989 3.96E-02 -2.58E-01 -4.43E-01 5.19E-03 5.13E-01
150 singlet -70.607577 6.14 49556 201.792 1.26E-02 -3.57E-02 6.09E-02 2.80E-01 2.89E-01
151 singlet -70.607480 6.15 49578 201.706 1.50E-02 -1.45E-01 -2.79E-01 -1.33E-02 3.15E-01
152 singlet -70.607256 6.15 49627 201.505 1.43E-02 1.73E-01 -2.45E-01 -7.18E-02 3.08E-01
153 singlet -70.606861 6.16 49713 201.155 2.08E-02 3.26E-01 1.63E-01 6.90E-02 3.71E-01
154 singlet -70.606620 6.17 49766 200.941 7.26E-03 4.78E-02 -2.13E-01 4.93E-03 2.19E-01
155 singlet -70.606347 6.18 49826 200.699 1.32E-02 -1.43E-01 -6.35E-02 2.51E-01 2.96E-01
156 singlet -70.606017 6.19 49899 200.408 3.33E-03 -1.40E-01 2.87E-02 -3.94E-02 1.48E-01
157 singlet -70.605837 6.19 49938 200.249 1.46E-03 6.34E-02 3.77E-02 6.50E-02 9.84E-02
158 singlet -70.605671 6.20 49975 200.103 3.67E-03 -8.20E-02 -2.11E-02 1.30E-01 1.55E-01
159 singlet -70.605533 6.20 50005 199.982 1.54E-02 2.40E-02 -3.14E-01 -4.74E-02 3.19E-01
160 singlet -70.605379 6.20 50039 199.847 8.67E-03 2.05E-01 9.39E-02 7.84E-02 2.38E-01
161 singlet -70.605094 6.21 50101 199.597 6.34E-03 -1.04E-01 9.31E-03 -1.75E-01 2.04E-01
162 singlet -70.605013 6.21 50119 199.527 4.12E-03 -3.88E-02 1.26E-01 9.75E-02 1.64E-01
163 singlet -70.604853 6.22 50154 199.387 1.33E-02 -1.53E-01 -2.49E-01 -3.82E-02 2.95E-01
164 singlet -70.604668 6.22 50195 199.226 3.05E-02 -2.41E-01 -3.45E-01 -1.49E-01 4.47E-01
165 singlet -70.604470 6.23 50238 199.053 1.14E-02 -2.96E-02 -1.38E-01 -2.34E-01 2.73E-01
166 singlet -70.604123 6.24 50314 198.752 4.86E-03 -1.71E-01 -1.40E-02 4.66E-02 1.78E-01
167 singlet -70.603561 6.25 50438 198.266 4.00E-02 -1.83E-01 -4.28E-01 2.09E-01 5.11E-01
168 singlet -70.603317 6.26 50491 198.056 1.69E-02 2.79E-01 1.72E-01 -5.03E-02 3.32E-01
169 singlet -70.602875 6.27 50588 197.676 2.02E-03 7.03E-02 5.68E-02 7.05E-02 1.14E-01
170 singlet -70.602555 6.28 50659 197.402 3.60E-03 6.99E-02 -2.40E-04 -1.36E-01 1.53E-01
171 singlet -70.602127 6.29 50752 197.037 1.73E-03 5.81E-02 3.96E-02 -7.93E-02 1.06E-01
172 singlet -70.601794 6.30 50826 196.753 7.66E-02 -2.41E-01 -6.61E-01 -3.21E-02 7.04E-01
173 singlet -70.601624 6.31 50863 196.609 8.54E-03 -7.09E-02 2.23E-01 -2.14E-02 2.35E-01
174 singlet -70.601317 6.31 50930 196.349 8.62E-03 -5.16E-02 4.64E-03 2.30E-01 2.36E-01
175 singlet -70.601162 6.32 50964 196.218 1.09E-02 -5.86E-02 2.38E-01 1.03E-01 2.66E-01
176 singlet -70.600992 6.32 51002 196.074 9.79E-03 -2.44E-01 9.09E-03 -5.84E-02 2.51E-01
177 singlet -70.600695 6.33 51067 195.824 1.75E-02 1.65E-02 3.12E-01 1.23E-01 3.35E-01
178 singlet -70.600425 6.34 51126 195.597 1.00E-02 1.41E-01 -1.60E-01 -1.39E-01 2.54E-01
179 singlet -70.600298 6.34 51154 195.490 1.42E-02 6.23E-02 2.88E-01 6.82E-02 3.03E-01
180 singlet -70.599792 6.36 51265 195.067 6.05E-03 1.86E-01 4.35E-02 4.62E-02 1.97E-01
181 singlet -70.599779 6.36 51268 195.056 3.24E-02 -6.88E-02 -4.46E-01 -6.35E-02 4.56E-01
182 singlet -70.599486 6.36 51332 194.811 2.41E-02 2.12E-01 3.61E-02 3.29E-01 3.93E-01
183 singlet -70.599107 6.37 51415 194.497 2.62E-02 -1.61E-01 3.77E-01 7.88E-03 4.10E-01
184 singlet -70.599073 6.38 51423 194.468 6.00E-02 -1.23E-01 5.59E-01 2.36E-01 6.20E-01
185 singlet -70.598794 6.38 51484 194.237 5.57E-02 1.91E-01 -3.92E-01 -4.07E-01 5.97E-01
186 singlet -70.598584 6.39 51530 194.064 1.47E-02 -1.59E-01 -2.41E-01 -1.02E-01 3.06E-01
187 singlet -70.598359 6.39 51580 193.877 5.23E-02 -6.20E-02 -5.73E-01 -3.78E-02 5.78E-01
188 singlet -70.598148 6.40 51626 193.703 2.79E-02 -2.37E-01 -3.41E-01 -7.29E-02 4.21E-01
189 singlet -70.597957 6.41 51668 193.546 6.96E-03 -1.80E-01 7.02E-02 8.21E-02 2.10E-01
190 singlet -70.597715 6.41 51721 193.348 2.73E-02 -2.57E-01 -2.89E-01 -1.54E-01 4.17E-01
191 singlet -70.597342 6.42 51803 193.042 6.83E-03 1.00E-01 1.82E-01 8.89E-03 2.08E-01
192 singlet -70.597147 6.43 51845 192.883 2.59E-03 1.77E-02 2.83E-02 -1.23E-01 1.28E-01
193 singlet -70.597011 6.43 51875 192.771 1.49E-02 1.92E-01 1.81E-01 -1.57E-01 3.08E-01
194 singlet -70.596568 6.44 51973 192.411 2.65E-02 4.91E-02 3.97E-01 -8.54E-02 4.09E-01
195 singlet -70.596431 6.45 52003 192.299 7.93E-03 -2.02E-01 -3.42E-02 -8.88E-02 2.24E-01
196 singlet -70.596137 6.46 52067 192.061 2.21E-03 -6.48E-02 -9.24E-02 -3.53E-02 1.18E-01
197 singlet -70.595890 6.46 52121 191.862 5.39E-03 -6.99E-05 1.47E-01 -1.10E-01 1.84E-01
198 singlet -70.595591 6.47 52187 191.620 3.83E-02 1.52E-01 3.73E-01 -2.81E-01 4.92E-01
199 singlet -70.595397 6.48 52230 191.464 3.16E-02 1.75E-01 -3.67E-01 -1.83E-01 4.46E-01
200 singlet -70.595035 6.49 52309 191.174 1.46E-02 2.56E-01 1.63E-01 -1.05E-02 3.03E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.84Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 101a 0.1691 2.21
100a -4.3696 101a 0.1691 97.2

2 singlet∆E (eV): 3.93Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6983 104a 0.5514 1.08
99a -4.6983 105a 0.5928 5.61
100a -4.3696 102a 0.2950 76.84
100a -4.3696 103a 0.5140 10.59
100a -4.3696 104a 0.5514 1.59

3 singlet∆E (eV): 4.09Osc. strength : 7.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 102a 0.2950 3.4
99a -4.6983 102a 0.2950 26.34
99a -4.6983 103a 0.5140 5.48
99a -4.6983 104a 0.5514 2
100a -4.3696 104a 0.5514 11.76
100a -4.3696 105a 0.5928 42.19
100a -4.3696 108a 0.9441 1.11

4 singlet∆E (eV): 4.18Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 102a 0.2950 1.13
98a -4.7114 102a 0.2950 39.14
98a -4.7114 103a 0.5140 10.39
98a -4.7114 104a 0.5514 16.07
98a -4.7114 105a 0.5928 17.52
98a -4.7114 108a 0.9441 7.75
98a -4.7114 109a 1.0084 1.09
100a -4.3696 104a 0.5514 1.39

5 singlet∆E (eV): 4.19Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 102a 0.2950 35.37
97a -4.7242 103a 0.5140 8.18
97a -4.7242 105a 0.5928 28.93
97a -4.7242 107a 0.8631 3.31
97a -4.7242 109a 1.0084 3.36
98a -4.7114 102a 0.2950 1.68
99a -4.6983 101a 0.1691 1.17
99a -4.6983 102a 0.2950 5.78
99a -4.6983 103a 0.5140 1.09
99a -4.6983 105a 0.5928 4.57

6 singlet∆E (eV): 4.20Osc. strength : 1.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 104a 0.5514 1.05
98a -4.7114 102a 0.2950 1.1
99a -4.6983 101a 0.1691 9.47
100a -4.3696 103a 0.5140 7.4
100a -4.3696 104a 0.5514 59.27
100a -4.3696 105a 0.5928 13.05
100a -4.3696 106a 0.8174 1.84

7 singlet∆E (eV): 4.24Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 101a 0.1691 1.49
97a -4.7242 101a 0.1691 7.11
99a -4.6983 101a 0.1691 77.79
100a -4.3696 103a 0.5140 1.33
100a -4.3696 104a 0.5514 6.81
100a -4.3696 105a 0.5928 1.31

8 singlet∆E (eV): 4.29Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 101a 0.1691 2.6
97a -4.7242 103a 0.5140 1.43
97a -4.7242 104a 0.5514 11.17
97a -4.7242 105a 0.5928 1.68
97a -4.7242 106a 0.8174 36.73
97a -4.7242 109a 1.0084 1.5
97a -4.7242 111a 1.1358 15.61
97a -4.7242 112a 1.2033 7.83
98a -4.7114 106a 0.8174 3.32
99a -4.6983 104a 0.5514 2.18

9 singlet∆E (eV): 4.30Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 106a 0.8174 3.37
98a -4.7114 101a 0.1691 3.74
98a -4.7114 104a 0.5514 3.68
98a -4.7114 106a 0.8174 37.14
98a -4.7114 107a 0.8631 14.07
98a -4.7114 108a 0.9441 1.22
98a -4.7114 110a 1.0527 9.06
98a -4.7114 111a 1.1358 8.53
98a -4.7114 112a 1.2033 8.73
100a -4.3696 106a 0.8174 1.45

10 singlet∆E (eV): 4.34Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 102a 0.2950 1.51
99a -4.6983 104a 0.5514 1.35
99a -4.6983 105a 0.5928 4.16
99a -4.6983 108a 0.9441 1.83
100a -4.3696 102a 0.2950 17.11
100a -4.3696 103a 0.5140 53.21
100a -4.3696 104a 0.5514 3.52
100a -4.3696 105a 0.5928 1.37
100a -4.3696 106a 0.8174 3.07
100a -4.3696 108a 0.9441 2.67

11 singlet∆E (eV): 4.36Osc. strength : 5.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7114 106a 0.8174 1.73
99a -4.6983 105a 0.5928 1
99a -4.6983 111a 1.1358 2.26
99a -4.6983 112a 1.2033 1.66
100a -4.3696 103a 0.5140 3.28
100a -4.3696 104a 0.5514 1.32
100a -4.3696 106a 0.8174 70.54
100a -4.3696 107a 0.8631 8.51
100a -4.3696 110a 1.0527 1.05

12 singlet∆E (eV): 4.39Osc. strength : 3.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 101a 0.1691 62.04
98a -4.7114 101a 0.1691 25.42
99a -4.6983 101a 0.1691 6.97

13 singlet∆E (eV): 4.40Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 101a 0.1691 25.26
98a -4.7114 101a 0.1691 68.25
98a -4.7114 106a 0.8174 1.97

14 singlet∆E (eV): 4.48Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 102a 0.2950 2.1
97a -4.7242 105a 0.5928 2.15
99a -4.6983 102a 0.2950 6.02
99a -4.6983 104a 0.5514 4.74
99a -4.6983 105a 0.5928 11.5
99a -4.6983 106a 0.8174 1.06
100a -4.3696 103a 0.5140 11.75
100a -4.3696 105a 0.5928 8.94
100a -4.3696 106a 0.8174 1.67
100a -4.3696 107a 0.8631 26.66

15 singlet∆E (eV): 4.49Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 102a 0.2950 5.54
99a -4.6983 102a 0.2950 42.98
99a -4.6983 103a 0.5140 2.79
99a -4.6983 105a 0.5928 4.43
99a -4.6983 107a 0.8631 1.17
100a -4.3696 103a 0.5140 3.27
100a -4.3696 104a 0.5514 6.6
100a -4.3696 105a 0.5928 21.1
100a -4.3696 107a 0.8631 2.24
100a -4.3696 109a 1.0084 1.15

16 singlet∆E (eV): 4.54Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 102a 0.2950 1.04
97a -4.7242 105a 0.5928 1.15
99a -4.6983 102a 0.2950 2.47
99a -4.6983 103a 0.5140 3.42
99a -4.6983 105a 0.5928 7.1
99a -4.6983 106a 0.8174 2.12
99a -4.6983 108a 0.9441 2.06
100a -4.3696 104a 0.5514 1.22
100a -4.3696 106a 0.8174 4.76
100a -4.3696 107a 0.8631 37.32

17 singlet∆E (eV): 4.57Osc. strength : 9.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 104a 0.5514 2.23
97a -4.7242 106a 0.8174 1.95
99a -4.6983 102a 0.2950 1.85
99a -4.6983 103a 0.5140 11.99
99a -4.6983 104a 0.5514 18.27
99a -4.6983 106a 0.8174 6.11
99a -4.6983 109a 1.0084 1.11
100a -4.3696 106a 0.8174 2.1
100a -4.3696 107a 0.8631 4.04
100a -4.3696 108a 0.9441 14.75

18 singlet∆E (eV): 4.61Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 105a 0.5928 1.4
97a -4.7242 102a 0.2950 1.39
97a -4.7242 104a 0.5514 3.14
99a -4.6983 104a 0.5514 34.56
99a -4.6983 105a 0.5928 5.06
99a -4.6983 108a 0.9441 1.63
99a -4.6983 109a 1.0084 2.45
100a -4.3696 104a 0.5514 1.31
100a -4.3696 105a 0.5928 4.03
100a -4.3696 107a 0.8631 2.04

19 singlet∆E (eV): 4.64Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 102a 0.2950 2.56
97a -4.7242 105a 0.5928 3.49
97a -4.7242 107a 0.8631 1.2
97a -4.7242 109a 1.0084 1.08
98a -4.7114 102a 0.2950 45
98a -4.7114 103a 0.5140 1.35
98a -4.7114 104a 0.5514 8.35
98a -4.7114 105a 0.5928 5.05
98a -4.7114 108a 0.9441 16.62
98a -4.7114 109a 1.0084 3.46

20 singlet∆E (eV): 4.65Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 102a 0.2950 38.69
97a -4.7242 103a 0.5140 2.27
97a -4.7242 105a 0.5928 11.82
97a -4.7242 107a 0.8631 5.49
97a -4.7242 109a 1.0084 10.59
97a -4.7242 110a 1.0527 1.93
97a -4.7242 112a 1.2033 2.15
97a -4.7242 114a 1.3624 1.12
98a -4.7114 102a 0.2950 2.91
98a -4.7114 104a 0.5514 1.6

21 singlet∆E (eV): 4.68Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6983 103a 0.5140 5.74
99a -4.6983 104a 0.5514 2.63
99a -4.6983 105a 0.5928 8.19
99a -4.6983 112a 1.2033 2.54
99a -4.6983 113a 1.3021 1.14
100a -4.3696 105a 0.5928 1.56
100a -4.3696 107a 0.8631 4.97
100a -4.3696 108a 0.9441 6.62
100a -4.3696 111a 1.1358 26.83
100a -4.3696 112a 1.2033 21.89

22 singlet∆E (eV): 4.70Osc. strength : 5.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 103a 0.5140 2.47
97a -4.7242 104a 0.5514 1.58
97a -4.7242 106a 0.8174 4.27
98a -4.7114 103a 0.5140 2.06
98a -4.7114 104a 0.5514 5.15
98a -4.7114 106a 0.8174 1.28
99a -4.6983 103a 0.5140 4.98
99a -4.6983 104a 0.5514 7.77
99a -4.6983 106a 0.8174 21.43
99a -4.6983 107a 0.8631 3.28

23 singlet∆E (eV): 4.75Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 103a 0.5140 2.35
98a -4.7114 103a 0.5140 6.85
98a -4.7114 104a 0.5514 6.75
99a -4.6983 103a 0.5140 12.24
99a -4.6983 104a 0.5514 3.77
99a -4.6983 105a 0.5928 4.28
99a -4.6983 108a 0.9441 2.09
99a -4.6983 109a 1.0084 1.54
99a -4.6983 112a 1.2033 1.02
99a -4.6983 115a 1.4186 1.32

24 singlet∆E (eV): 4.76Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 103a 0.5140 4.98
97a -4.7242 104a 0.5514 1.94
97a -4.7242 106a 0.8174 1.06
98a -4.7114 103a 0.5140 25.4
98a -4.7114 104a 0.5514 35.33
98a -4.7114 106a 0.8174 1.43
98a -4.7114 108a 0.9441 2.71
98a -4.7114 110a 1.0527 1.24
98a -4.7114 115a 1.4186 1.03
99a -4.6983 103a 0.5140 4.66

25 singlet∆E (eV): 4.78Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 103a 0.5140 6.88
97a -4.7242 104a 0.5514 2.36
97a -4.7242 105a 0.5928 5.18
97a -4.7242 106a 0.8174 1.06
99a -4.6983 102a 0.2950 2.94
99a -4.6983 103a 0.5140 36.39
99a -4.6983 104a 0.5514 1.35
99a -4.6983 105a 0.5928 1.69
99a -4.6983 106a 0.8174 1.29
99a -4.6983 107a 0.8631 4.32

26 singlet∆E (eV): 4.79Osc. strength : 4.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 103a 0.5140 34.95
97a -4.7242 104a 0.5514 9.06
97a -4.7242 106a 0.8174 4.85
97a -4.7242 107a 0.8631 1.98
97a -4.7242 110a 1.0527 2.24
97a -4.7242 112a 1.2033 1.05
98a -4.7114 103a 0.5140 1.43
99a -4.6983 105a 0.5928 11.25
99a -4.6983 107a 0.8631 4.26
100a -4.3696 109a 1.0084 2.89

27 singlet∆E (eV): 4.80Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 106a 0.8174 1.03
96a -5.4136 101a 0.1691 1.08
97a -4.7242 105a 0.5928 3.32
99a -4.6983 104a 0.5514 6.07
99a -4.6983 105a 0.5928 12.06
99a -4.6983 106a 0.8174 2.14
99a -4.6983 107a 0.8631 2.71
99a -4.6983 109a 1.0084 2.35
99a -4.6983 110a 1.0527 1.98
99a -4.6983 112a 1.2033 3.87

28 singlet∆E (eV): 4.82Osc. strength : 4.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 103a 0.5140 5.7
97a -4.7242 104a 0.5514 25.63
97a -4.7242 105a 0.5928 1.58
97a -4.7242 106a 0.8174 2.57
97a -4.7242 110a 1.0527 1.17
98a -4.7114 103a 0.5140 16.64
98a -4.7114 104a 0.5514 10.26
98a -4.7114 105a 0.5928 17.65
98a -4.7114 106a 0.8174 2.28
98a -4.7114 110a 1.0527 4.73

29 singlet∆E (eV): 4.82Osc. strength : 6.13E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 103a 0.5140 13.13
97a -4.7242 104a 0.5514 30.36
97a -4.7242 106a 0.8174 3.83
97a -4.7242 110a 1.0527 2.74
98a -4.7114 103a 0.5140 10.09
98a -4.7114 104a 0.5514 3.46
98a -4.7114 105a 0.5928 21.61
98a -4.7114 106a 0.8174 1.18
98a -4.7114 110a 1.0527 3.46
99a -4.6983 104a 0.5514 1.76

30 singlet∆E (eV): 4.84Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 103a 0.5140 5.14
99a -4.6983 103a 0.5140 2.43
99a -4.6983 106a 0.8174 8.67
99a -4.6983 107a 0.8631 1.11
99a -4.6983 112a 1.2033 1.84
100a -4.3696 103a 0.5140 1.09
100a -4.3696 108a 0.9441 3.24
100a -4.3696 109a 1.0084 12.28
100a -4.3696 110a 1.0527 30.74
100a -4.3696 111a 1.1358 1.63

31 singlet∆E (eV): 4.88Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 101a 0.1691 1.84
97a -4.7242 106a 0.8174 1.03
97a -4.7242 107a 0.8631 1.63
99a -4.6983 105a 0.5928 2.23
99a -4.6983 106a 0.8174 11.31
99a -4.6983 107a 0.8631 26.21
99a -4.6983 108a 0.9441 1.08
99a -4.6983 110a 1.0527 2.09
99a -4.6983 111a 1.1358 7.07
100a -4.3696 108a 0.9441 1.64

32 singlet∆E (eV): 4.90Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 101a 0.1691 2.36
97a -4.7242 109a 1.0084 1.19
98a -4.7114 102a 0.2950 5.34
98a -4.7114 103a 0.5140 7.97
98a -4.7114 104a 0.5514 1.41
98a -4.7114 105a 0.5928 18.32
98a -4.7114 107a 0.8631 1.58
98a -4.7114 108a 0.9441 21.33
98a -4.7114 109a 1.0084 3.55
98a -4.7114 111a 1.1358 1.46

33 singlet∆E (eV): 4.91Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.6635 101a 0.1691 1.99
96a -5.4136 101a 0.1691 9.28
97a -4.7242 105a 0.5928 6.08
97a -4.7242 106a 0.8174 1.46
97a -4.7242 107a 0.8631 1.26
97a -4.7242 109a 1.0084 1.64
97a -4.7242 112a 1.2033 2.63
97a -4.7242 114a 1.3624 1.53
97a -4.7242 115a 1.4186 1.29
98a -4.7114 102a 0.2950 2.24

34 singlet∆E (eV): 4.91Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 101a 0.1691 1.56
97a -4.7242 102a 0.2950 3.72
97a -4.7242 105a 0.5928 20.42
97a -4.7242 107a 0.8631 20.94
97a -4.7242 109a 1.0084 6.41
97a -4.7242 112a 1.2033 3.65
97a -4.7242 113a 1.3021 1.81
97a -4.7242 114a 1.3624 3.68
97a -4.7242 115a 1.4186 1.53
97a -4.7242 119a 1.8171 1.56

35 singlet∆E (eV): 4.92Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.6635 101a 0.1691 1.95
96a -5.4136 101a 0.1691 43.77
98a -4.7114 103a 0.5140 1.43
98a -4.7114 105a 0.5928 1.81
98a -4.7114 106a 0.8174 4.58
98a -4.7114 107a 0.8631 17.52
98a -4.7114 109a 1.0084 2.76
98a -4.7114 110a 1.0527 4.22
98a -4.7114 111a 1.1358 1.57
98a -4.7114 112a 1.2033 4.41

36 singlet∆E (eV): 4.92Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 101a 0.1691 26.27
97a -4.7242 105a 0.5928 1.01
97a -4.7242 106a 0.8174 1.02
97a -4.7242 109a 1.0084 2.19
97a -4.7242 111a 1.1358 2.99
97a -4.7242 112a 1.2033 1.18
97a -4.7242 113a 1.3021 1.5
97a -4.7242 116a 1.4967 2
98a -4.7114 103a 0.5140 1.27
98a -4.7114 106a 0.8174 2.09

37 singlet∆E (eV): 4.92Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 101a 0.1691 3.03
97a -4.7242 106a 0.8174 1.88
97a -4.7242 107a 0.8631 6.41
97a -4.7242 109a 1.0084 7.41
97a -4.7242 110a 1.0527 3.64
97a -4.7242 111a 1.1358 20.47
97a -4.7242 112a 1.2033 16.98
97a -4.7242 113a 1.3021 3.64
97a -4.7242 116a 1.4967 7.2
98a -4.7114 107a 0.8631 2.47

38 singlet∆E (eV): 4.98Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 104a 0.5514 4.69
87a -6.8997 105a 0.5928 1.25
87a -6.8997 107a 0.8631 1.42
93a -5.8159 101a 0.1691 5.9
94a -5.7572 101a 0.1691 16.16
95a -5.6635 101a 0.1691 51.46
96a -5.4136 101a 0.1691 4.71
99a -4.6983 107a 0.8631 1.06
100a -4.3696 113a 1.3021 1.27

39 singlet∆E (eV): 5.00Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 102a 0.2950 2.18
96a -5.4136 108a 0.9441 1.25
97a -4.7242 108a 0.9441 2.41
99a -4.6983 107a 0.8631 3.77
99a -4.6983 108a 0.9441 13.73
99a -4.6983 111a 1.1358 1.58
99a -4.6983 112a 1.2033 2.2
99a -4.6983 113a 1.3021 1.36
99a -4.6983 115a 1.4186 1.53
100a -4.3696 108a 0.9441 9.79

40 singlet∆E (eV): 5.02Osc. strength : 6.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.6635 101a 0.1691 1.8
96a -5.4136 102a 0.2950 1.54
96a -5.4136 106a 0.8174 3.68
96a -5.4136 107a 0.8631 1.5
97a -4.7242 107a 0.8631 1.56
97a -4.7242 109a 1.0084 1
97a -4.7242 112a 1.2033 2.32
98a -4.7114 113a 1.3021 2.7
98a -4.7114 114a 1.3624 1.09
99a -4.6983 108a 0.9441 8.63

41 singlet∆E (eV): 5.03Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 105a 0.5928 1.07
96a -5.4136 102a 0.2950 42.21
96a -5.4136 103a 0.5140 2.89
96a -5.4136 104a 0.5514 2.58
96a -5.4136 106a 0.8174 1.06
97a -4.7242 107a 0.8631 1.58
97a -4.7242 112a 1.2033 1.29
99a -4.6983 105a 0.5928 3.23
99a -4.6983 107a 0.8631 1.6
99a -4.6983 109a 1.0084 8.63

42 singlet∆E (eV): 5.05Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 102a 0.2950 19.46
96a -5.4136 103a 0.5140 1.87
97a -4.7242 107a 0.8631 8.07
97a -4.7242 108a 0.9441 1.19
97a -4.7242 109a 1.0084 1.86
97a -4.7242 112a 1.2033 2.73
97a -4.7242 113a 1.3021 1.74
97a -4.7242 115a 1.4186 1.12
98a -4.7114 103a 0.5140 1.05
98a -4.7114 106a 0.8174 1.42

43 singlet∆E (eV): 5.07Osc. strength : 8.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 102a 0.2950 5.11
97a -4.7242 109a 1.0084 1.47
98a -4.7114 103a 0.5140 2.99
98a -4.7114 106a 0.8174 7.57
98a -4.7114 107a 0.8631 19.48
98a -4.7114 110a 1.0527 1.1
98a -4.7114 111a 1.1358 1.43
98a -4.7114 112a 1.2033 6.85
98a -4.7114 113a 1.3021 13.53
98a -4.7114 114a 1.3624 5.74

44 singlet∆E (eV): 5.07Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 106a 0.8174 2.51
97a -4.7242 107a 0.8631 22.6
97a -4.7242 108a 0.9441 4.19
97a -4.7242 109a 1.0084 13.61
97a -4.7242 111a 1.1358 5.38
97a -4.7242 112a 1.2033 2.51
97a -4.7242 114a 1.3624 1.32
97a -4.7242 115a 1.4186 1.34
97a -4.7242 119a 1.8171 1.14
98a -4.7114 106a 0.8174 1.34

45 singlet∆E (eV): 5.13Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 102a 0.2950 1.34
95a -5.6635 102a 0.2950 4.1
96a -5.4136 105a 0.5928 3.18
97a -4.7242 110a 1.0527 1.01
97a -4.7242 112a 1.2033 1.11
99a -4.6983 106a 0.8174 1.86
99a -4.6983 107a 0.8631 9.27
99a -4.6983 108a 0.9441 6.04
99a -4.6983 109a 1.0084 1.89
99a -4.6983 110a 1.0527 1.3

46 singlet∆E (eV): 5.15Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.6635 102a 0.2950 2.18
96a -5.4136 102a 0.2950 1.58
97a -4.7242 108a 0.9441 2.07
98a -4.7114 107a 0.8631 1.25
99a -4.6983 103a 0.5140 1.21
99a -4.6983 107a 0.8631 1.57
99a -4.6983 108a 0.9441 14.71
99a -4.6983 110a 1.0527 18.62
99a -4.6983 111a 1.1358 3.02
99a -4.6983 112a 1.2033 3.32

47 singlet∆E (eV): 5.16Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 101a 0.1691 30.73
94a -5.7572 101a 0.1691 24.93
94a -5.7572 102a 0.2950 1.01
95a -5.6635 101a 0.1691 19.06
95a -5.6635 102a 0.2950 3.63
96a -5.4136 101a 0.1691 1.07
99a -4.6983 101a 0.1691 1.23
99a -4.6983 107a 0.8631 2.17
100a -4.3696 113a 1.3021 1.62
100a -4.3696 116a 1.4967 3.85

48 singlet∆E (eV): 5.17Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 101a 0.1691 1.6
94a -5.7572 103a 0.5140 3.4
95a -5.6635 101a 0.1691 1.7
95a -5.6635 102a 0.2950 37
96a -5.4136 105a 0.5928 4.15
97a -4.7242 108a 0.9441 1.87
98a -4.7114 107a 0.8631 1
98a -4.7114 110a 1.0527 1.21
99a -4.6983 108a 0.9441 1
99a -4.6983 109a 1.0084 2.66

49 singlet∆E (eV): 5.18Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 101a 0.1691 2.84
94a -5.7572 101a 0.1691 2.11
95a -5.6635 101a 0.1691 1.27
97a -4.7242 103a 0.5140 3.15
97a -4.7242 104a 0.5514 1.58
97a -4.7242 107a 0.8631 1.86
97a -4.7242 108a 0.9441 2.33
97a -4.7242 109a 1.0084 4.32
97a -4.7242 110a 1.0527 37.11
97a -4.7242 111a 1.1358 3.31

50 singlet∆E (eV): 5.18Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 101a 0.1691 4.14
94a -5.7572 101a 0.1691 1.67
95a -5.6635 101a 0.1691 1.76
95a -5.6635 102a 0.2950 8.7
97a -4.7242 103a 0.5140 1.04
97a -4.7242 107a 0.8631 2.15
97a -4.7242 108a 0.9441 1.73
97a -4.7242 109a 1.0084 1.14
97a -4.7242 110a 1.0527 11.29
97a -4.7242 112a 1.2033 1.44

51 singlet∆E (eV): 5.20Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 102a 0.2950 2.5
95a -5.6635 102a 0.2950 3.16
96a -5.4136 104a 0.5514 2.78
98a -4.7114 103a 0.5140 2.42
98a -4.7114 105a 0.5928 2.64
98a -4.7114 107a 0.8631 1.93
98a -4.7114 108a 0.9441 6.01
98a -4.7114 110a 1.0527 29.53
98a -4.7114 111a 1.1358 15.27
98a -4.7114 112a 1.2033 2.77

52 singlet∆E (eV): 5.20Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 102a 0.2950 6.84
94a -5.7572 102a 0.2950 5.3
96a -5.4136 103a 0.5140 1.63
96a -5.4136 104a 0.5514 10.31
96a -5.4136 105a 0.5928 1.68
97a -4.7242 107a 0.8631 1.37
98a -4.7114 108a 0.9441 1.47
98a -4.7114 110a 1.0527 7.2
98a -4.7114 111a 1.1358 3.19
99a -4.6983 108a 0.9441 1.63

53 singlet∆E (eV): 5.22Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 102a 0.2950 1.46
94a -5.7572 101a 0.1691 2.41
94a -5.7572 102a 0.2950 17.47
95a -5.6635 102a 0.2950 13.11
95a -5.6635 103a 0.5140 4.17
95a -5.6635 104a 0.5514 1.06
96a -5.4136 105a 0.5928 1.12
96a -5.4136 106a 0.8174 1.57
97a -4.7242 110a 1.0527 2.3
97a -4.7242 111a 1.1358 1.29

54 singlet∆E (eV): 5.23Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 101a 0.1691 4.82
93a -5.8159 102a 0.2950 9.01
94a -5.7572 101a 0.1691 2.19
94a -5.7572 102a 0.2950 8.24
95a -5.6635 103a 0.5140 5.69
96a -5.4136 105a 0.5928 8.83
97a -4.7242 109a 1.0084 1.29
97a -4.7242 110a 1.0527 1.07
99a -4.6983 108a 0.9441 5.31
99a -4.6983 109a 1.0084 6.33

55 singlet∆E (eV): 5.24Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 101a 0.1691 7.33
94a -5.7572 101a 0.1691 8.25
94a -5.7572 102a 0.2950 10.75
95a -5.6635 101a 0.1691 1.08
95a -5.6635 103a 0.5140 1.87
96a -5.4136 104a 0.5514 8.74
96a -5.4136 105a 0.5928 1.16
97a -4.7242 110a 1.0527 1.23
98a -4.7114 106a 0.8174 1.12
99a -4.6983 109a 1.0084 1.83

56 singlet∆E (eV): 5.25Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 101a 0.1691 32.83
93a -5.8159 102a 0.2950 2.11
94a -5.7572 101a 0.1691 28.73
94a -5.7572 102a 0.2950 6.33
95a -5.6635 101a 0.1691 1.35
95a -5.6635 103a 0.5140 1
98a -4.7114 106a 0.8174 1.41
99a -4.6983 109a 1.0084 1.16
99a -4.6983 112a 1.2033 1.91
100a -4.3696 117a 1.5930 5.81

57 singlet∆E (eV): 5.26Osc. strength : 4.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.7572 102a 0.2950 1.18
96a -5.4136 104a 0.5514 1.13
97a -4.7242 106a 0.8174 11.53
97a -4.7242 107a 0.8631 2.95
97a -4.7242 108a 0.9441 2.3
97a -4.7242 110a 1.0527 1.36
97a -4.7242 111a 1.1358 4.92
97a -4.7242 112a 1.2033 3.79
98a -4.7114 106a 0.8174 9.62
98a -4.7114 107a 0.8631 2.89

58 singlet∆E (eV): 5.26Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 104a 0.5514 1.02
97a -4.7242 106a 0.8174 11.78
97a -4.7242 107a 0.8631 2.76
97a -4.7242 108a 0.9441 8.23
97a -4.7242 109a 1.0084 1.78
97a -4.7242 111a 1.1358 19.51
97a -4.7242 112a 1.2033 11.45
98a -4.7114 106a 0.8174 9.54
98a -4.7114 107a 0.8631 2.98
98a -4.7114 108a 0.9441 1.27

59 singlet∆E (eV): 5.29Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 102a 0.2950 2.3
94a -5.7572 101a 0.1691 2.17
94a -5.7572 102a 0.2950 7.63
95a -5.6635 102a 0.2950 1.98
95a -5.6635 103a 0.5140 1.5
96a -5.4136 103a 0.5140 1.77
96a -5.4136 104a 0.5514 31.92
97a -4.7242 109a 1.0084 1.16
99a -4.6983 109a 1.0084 17.31
99a -4.6983 110a 1.0527 1.56

60 singlet∆E (eV): 5.31Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 102a 0.2950 4.5
94a -5.7572 102a 0.2950 2.98
96a -5.4136 103a 0.5140 1.88
96a -5.4136 104a 0.5514 4.51
96a -5.4136 105a 0.5928 6.55
97a -4.7242 106a 0.8174 1.6
97a -4.7242 108a 0.9441 25.2
97a -4.7242 109a 1.0084 4.82
97a -4.7242 110a 1.0527 2.23
97a -4.7242 111a 1.1358 5.25

61 singlet∆E (eV): 5.31Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 102a 0.2950 7.59
96a -5.4136 103a 0.5140 1.14
96a -5.4136 104a 0.5514 3.31
96a -5.4136 105a 0.5928 10.45
97a -4.7242 108a 0.9441 29.9
97a -4.7242 109a 1.0084 7.44
97a -4.7242 110a 1.0527 1.21
97a -4.7242 111a 1.1358 1.26
98a -4.7114 108a 0.9441 1.27
98a -4.7114 109a 1.0084 1.84

62 singlet∆E (eV): 5.32Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 104a 0.5514 1.06
97a -4.7242 108a 0.9441 2.42
97a -4.7242 109a 1.0084 2.16
98a -4.7114 105a 0.5928 1.49
98a -4.7114 107a 0.8631 5.32
98a -4.7114 108a 0.9441 2.82
98a -4.7114 109a 1.0084 26.4
98a -4.7114 110a 1.0527 2.97
98a -4.7114 111a 1.1358 3.64
98a -4.7114 112a 1.2033 4.19

63 singlet∆E (eV): 5.33Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 102a 0.2950 5.11
93a -5.8159 102a 0.2950 1.82
93a -5.8159 104a 0.5514 1.25
94a -5.7572 102a 0.2950 1.82
94a -5.7572 105a 0.5928 3.07
95a -5.6635 103a 0.5140 1.06
96a -5.4136 103a 0.5140 4.11
96a -5.4136 104a 0.5514 1.67
96a -5.4136 105a 0.5928 1.63
98a -4.7114 109a 1.0084 1.16

64 singlet∆E (eV): 5.35Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 101a 0.1691 3.4
92a -5.9117 102a 0.2950 26.9
92a -5.9117 103a 0.5140 5
92a -5.9117 105a 0.5928 1.29
93a -5.8159 104a 0.5514 1.69
94a -5.7572 104a 0.5514 1.23
94a -5.7572 105a 0.5928 4.53
95a -5.6635 105a 0.5928 1.53
96a -5.4136 104a 0.5514 3.32
99a -4.6983 109a 1.0084 2.18

65 singlet∆E (eV): 5.37Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 101a 0.1691 6.63
92a -5.9117 102a 0.2950 10.31
92a -5.9117 103a 0.5140 2
94a -5.7572 102a 0.2950 1.79
94a -5.7572 105a 0.5928 1.37
96a -5.4136 104a 0.5514 1.75
96a -5.4136 106a 0.8174 1.65
98a -4.7114 109a 1.0084 1.27
99a -4.6983 112a 1.2033 1.01
99a -4.6983 113a 1.3021 19.16

66 singlet∆E (eV): 5.38Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 101a 0.1691 1.88
92a -5.9117 102a 0.2950 2.08
95a -5.6635 104a 0.5514 1.58
96a -5.4136 102a 0.2950 2.66
96a -5.4136 103a 0.5140 9.48
96a -5.4136 107a 0.8631 3.64
96a -5.4136 110a 1.0527 2.32
97a -4.7242 115a 1.4186 1.12
98a -4.7114 108a 0.9441 1.89
98a -4.7114 109a 1.0084 4.32

67 singlet∆E (eV): 5.39Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 103a 0.5140 1.99
98a -4.7114 106a 0.8174 1.18
98a -4.7114 108a 0.9441 8.91
98a -4.7114 109a 1.0084 17.95
98a -4.7114 110a 1.0527 2.11
98a -4.7114 111a 1.1358 17.87
98a -4.7114 112a 1.2033 12.17
98a -4.7114 113a 1.3021 2.35
98a -4.7114 114a 1.3624 1.34
98a -4.7114 115a 1.4186 9.28

68 singlet∆E (eV): 5.41Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 106a 0.8174 1.12
92a -5.9117 101a 0.1691 34.4
92a -5.9117 102a 0.2950 1.91
96a -5.4136 103a 0.5140 2.58
97a -4.7242 105a 0.5928 1.05
97a -4.7242 109a 1.0084 3.27
97a -4.7242 110a 1.0527 2.81
97a -4.7242 113a 1.3021 15.99
97a -4.7242 114a 1.3624 5.94
97a -4.7242 118a 1.7310 1.97

69 singlet∆E (eV): 5.41Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 101a 0.1691 47.41
92a -5.9117 102a 0.2950 3.46
96a -5.4136 105a 0.5928 1.06
97a -4.7242 109a 1.0084 1.6
97a -4.7242 110a 1.0527 2.05
97a -4.7242 113a 1.3021 10.7
97a -4.7242 114a 1.3624 3.36
97a -4.7242 118a 1.7310 1.22
97a -4.7242 119a 1.8171 1.27
99a -4.6983 109a 1.0084 1.45

70 singlet∆E (eV): 5.42Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.6635 102a 0.2950 1.63
95a -5.6635 103a 0.5140 1.86
96a -5.4136 102a 0.2950 4.4
96a -5.4136 103a 0.5140 44.35
96a -5.4136 104a 0.5514 7.92
96a -5.4136 105a 0.5928 2.08
97a -4.7242 109a 1.0084 1.67
97a -4.7242 110a 1.0527 1.07
97a -4.7242 113a 1.3021 3.97
97a -4.7242 114a 1.3624 2.8

71 singlet∆E (eV): 5.46Osc. strength : 8.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.4136 106a 0.8174 1.17
97a -4.7242 114a 1.3624 2.06
97a -4.7242 115a 1.4186 3.61
98a -4.7114 113a 1.3021 1.04
98a -4.7114 115a 1.4186 1.22
99a -4.6983 113a 1.3021 1.91
99a -4.6983 114a 1.3624 19.06
99a -4.6983 115a 1.4186 18.35
99a -4.6983 116a 1.4967 6.44
99a -4.6983 117a 1.5930 6.8

72 singlet∆E (eV): 5.47Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 104a 0.5514 1.39
90a -6.1904 106a 0.8174 6.95
90a -6.1904 107a 0.8631 1.02
91a -6.1712 106a 0.8174 6.03
91a -6.1712 107a 0.8631 3.5
91a -6.1712 110a 1.0527 2.86
91a -6.1712 111a 1.1358 4.07
91a -6.1712 112a 1.2033 3.6
92a -5.9117 102a 0.2950 1.31
92a -5.9117 106a 0.8174 6.8

73 singlet∆E (eV): 5.48Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 104a 0.5514 1.07
90a -6.1904 106a 0.8174 5.48
90a -6.1904 111a 1.1358 1.25
91a -6.1712 111a 1.1358 1.75
91a -6.1712 112a 1.2033 1.08
92a -5.9117 106a 0.8174 2.91
94a -5.7572 106a 0.8174 1.11
96a -5.4136 106a 0.8174 8.26
96a -5.4136 107a 0.8631 2.29
97a -4.7242 116a 1.4967 3.9

74 singlet∆E (eV): 5.48Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 106a 0.8174 3.48
92a -5.9117 102a 0.2950 1.78
92a -5.9117 104a 0.5514 1.32
93a -5.8159 102a 0.2950 11.72
94a -5.7572 103a 0.5140 2.06
94a -5.7572 104a 0.5514 3.14
95a -5.6635 102a 0.2950 5.02
95a -5.6635 103a 0.5140 12.19
95a -5.6635 106a 0.8174 1.34
96a -5.4136 104a 0.5514 3.12

75 singlet∆E (eV): 5.49Osc. strength : 7.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 106a 0.8174 2.06
90a -6.1904 111a 1.1358 2.22
90a -6.1904 112a 1.2033 1.35
91a -6.1712 104a 0.5514 1.34
91a -6.1712 106a 0.8174 4.43
93a -5.8159 102a 0.2950 1.42
94a -5.7572 103a 0.5140 2.38
95a -5.6635 103a 0.5140 3.71
96a -5.4136 103a 0.5140 1.44
96a -5.4136 105a 0.5928 3.13

76 singlet∆E (eV): 5.50Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 111a 1.1358 1.53
91a -6.1712 106a 0.8174 4.15
93a -5.8159 102a 0.2950 3.67
94a -5.7572 104a 0.5514 1.15
95a -5.6635 102a 0.2950 1.35
96a -5.4136 105a 0.5928 7.2
96a -5.4136 106a 0.8174 25.06
96a -5.4136 107a 0.8631 1.39
97a -4.7242 109a 1.0084 1.05
97a -4.7242 112a 1.2033 1.22

77 singlet∆E (eV): 5.50Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 106a 0.8174 2.32
91a -6.1712 102a 0.2950 1.44
93a -5.8159 102a 0.2950 3.25
93a -5.8159 103a 0.5140 2.91
93a -5.8159 104a 0.5514 1.9
94a -5.7572 102a 0.2950 3.01
94a -5.7572 103a 0.5140 5.17
95a -5.6635 103a 0.5140 8.55
95a -5.6635 104a 0.5514 10.99
96a -5.4136 105a 0.5928 1.25

78 singlet∆E (eV): 5.51Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 104a 0.5514 1.08
90a -6.1904 106a 0.8174 1.14
90a -6.1904 111a 1.1358 3.09
90a -6.1904 112a 1.2033 1.52
91a -6.1712 102a 0.2950 1.28
91a -6.1712 105a 0.5928 1.28
91a -6.1712 106a 0.8174 11.31
91a -6.1712 107a 0.8631 2
91a -6.1712 110a 1.0527 1.59
92a -5.9117 102a 0.2950 2.25

79 singlet∆E (eV): 5.51Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 104a 0.5514 1.1
90a -6.1904 106a 0.8174 2.03
90a -6.1904 111a 1.1358 3.15
90a -6.1904 112a 1.2033 1.14
91a -6.1712 104a 0.5514 1.06
91a -6.1712 106a 0.8174 6.27
93a -5.8159 102a 0.2950 3.94
95a -5.6635 103a 0.5140 1.55
96a -5.4136 105a 0.5928 5.35
96a -5.4136 106a 0.8174 3.05

80 singlet∆E (eV): 5.52Osc. strength : 8.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.7572 104a 0.5514 1.32
94a -5.7572 106a 0.8174 1.05
95a -5.6635 104a 0.5514 1.2
96a -5.4136 105a 0.5928 3.57
97a -4.7242 112a 1.2033 1.27
97a -4.7242 113a 1.3021 4.76
97a -4.7242 114a 1.3624 2.31
97a -4.7242 116a 1.4967 2.21
98a -4.7114 107a 0.8631 1.26
98a -4.7114 112a 1.2033 5.44

81 singlet∆E (eV): 5.53Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1712 106a 0.8174 1.78
93a -5.8159 102a 0.2950 7.11
93a -5.8159 104a 0.5514 1.98
94a -5.7572 102a 0.2950 1.96
94a -5.7572 104a 0.5514 5.46
94a -5.7572 105a 0.5928 1.14
95a -5.6635 103a 0.5140 14.14
95a -5.6635 104a 0.5514 24.06
95a -5.6635 105a 0.5928 1.42
96a -5.4136 102a 0.2950 1.03

82 singlet∆E (eV): 5.55Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 108a 0.9441 1.35
97a -4.7242 111a 1.1358 1.48
97a -4.7242 112a 1.2033 7.71
97a -4.7242 113a 1.3021 7.2
97a -4.7242 114a 1.3624 32.23
97a -4.7242 115a 1.4186 1.46
97a -4.7242 116a 1.4967 15.98
97a -4.7242 117a 1.5930 4.15
97a -4.7242 120a 1.8868 1.55
97a -4.7242 122a 2.0971 1.5

83 singlet∆E (eV): 5.57Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1712 102a 0.2950 2
93a -5.8159 103a 0.5140 7.05
93a -5.8159 104a 0.5514 22.06
93a -5.8159 105a 0.5928 1.99
94a -5.7572 102a 0.2950 1.14
94a -5.7572 103a 0.5140 3.78
94a -5.7572 104a 0.5514 2.98
94a -5.7572 106a 0.8174 3.48
94a -5.7572 107a 0.8631 1.59
95a -5.6635 103a 0.5140 2.64

84 singlet∆E (eV): 5.58Osc. strength : 5.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 101a 0.1691 1.83
88a -6.5798 101a 0.1691 2.17
90a -6.1904 101a 0.1691 2.2
90a -6.1904 102a 0.2950 3.19
91a -6.1712 101a 0.1691 2.2
92a -5.9117 106a 0.8174 1.79
94a -5.7572 102a 0.2950 1.7
94a -5.7572 103a 0.5140 1.37
94a -5.7572 104a 0.5514 12.91
94a -5.7572 105a 0.5928 3.85

85 singlet∆E (eV): 5.60Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 104a 0.5514 1.1
94a -5.7572 104a 0.5514 2.51
95a -5.6635 106a 0.8174 1.24
97a -4.7242 114a 1.3624 1.24
98a -4.7114 109a 1.0084 3.39
98a -4.7114 111a 1.1358 1.52
98a -4.7114 113a 1.3021 5.03
98a -4.7114 114a 1.3624 17.06
98a -4.7114 115a 1.4186 1.5
98a -4.7114 116a 1.4967 26.39

86 singlet∆E (eV): 5.61Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 101a 0.1691 4.95
91a -6.1712 101a 0.1691 1.08
91a -6.1712 102a 0.2950 1.98
92a -5.9117 102a 0.2950 1.34
93a -5.8159 103a 0.5140 3.81
93a -5.8159 104a 0.5514 20.84
93a -5.8159 105a 0.5928 3.08
94a -5.7572 103a 0.5140 1.44
94a -5.7572 104a 0.5514 18.01
94a -5.7572 105a 0.5928 1.36

87 singlet∆E (eV): 5.61Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7242 111a 1.1358 1.47
97a -4.7242 112a 1.2033 6.76
97a -4.7242 113a 1.3021 2.62
97a -4.7242 115a 1.4186 37.93
97a -4.7242 116a 1.4967 4.54
97a -4.7242 117a 1.5930 15.62
97a -4.7242 119a 1.8171 4.74
97a -4.7242 122a 2.0971 1.36
99a -4.6983 115a 1.4186 6.3
99a -4.6983 117a 1.5930 3.74

88 singlet∆E (eV): 5.62Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 102a 0.2950 1.35
94a -5.7572 104a 0.5514 1.22
95a -5.6635 105a 0.5928 26.62
96a -5.4136 110a 1.0527 1.55
97a -4.7242 113a 1.3021 1.52
97a -4.7242 115a 1.4186 1.07
97a -4.7242 116a 1.4967 1.15
97a -4.7242 117a 1.5930 5.03
98a -4.7114 116a 1.4967 1.3
98a -4.7114 117a 1.5930 1.42

89 singlet∆E (eV): 5.63Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1712 102a 0.2950 6.55
91a -6.1712 103a 0.5140 1.34
92a -5.9117 104a 0.5514 1.5
92a -5.9117 105a 0.5928 1.34
93a -5.8159 104a 0.5514 2.62
94a -5.7572 105a 0.5928 1.59
95a -5.6635 105a 0.5928 14.35
96a -5.4136 106a 0.8174 1.97
96a -5.4136 107a 0.8631 11.51
96a -5.4136 110a 1.0527 3.04

90 singlet∆E (eV): 5.63Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 101a 0.1691 2.85
90a -6.1904 102a 0.2950 2.26
90a -6.1904 105a 0.5928 1.61
91a -6.1712 102a 0.2950 3.05
92a -5.9117 104a 0.5514 1.13
93a -5.8159 104a 0.5514 3.91
94a -5.7572 104a 0.5514 1.44
94a -5.7572 106a 0.8174 1.54
95a -5.6635 105a 0.5928 14.74
95a -5.6635 106a 0.8174 1.63

91 singlet∆E (eV): 5.65Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 101a 0.1691 1.11
90a -6.1904 102a 0.2950 7.83
90a -6.1904 103a 0.5140 1.14
90a -6.1904 105a 0.5928 2.69
91a -6.1712 101a 0.1691 2.44
91a -6.1712 102a 0.2950 5.92
91a -6.1712 105a 0.5928 1.02
92a -5.9117 105a 0.5928 1.06
92a -5.9117 106a 0.8174 1.33
93a -5.8159 104a 0.5514 4.26

92 singlet∆E (eV): 5.66Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1712 101a 0.1691 2.78
92a -5.9117 106a 0.8174 1.96
93a -5.8159 103a 0.5140 1.13
93a -5.8159 104a 0.5514 3.61
93a -5.8159 105a 0.5928 2.62
93a -5.8159 106a 0.8174 1.71
93a -5.8159 112a 1.2033 1.03
94a -5.7572 103a 0.5140 5.3
94a -5.7572 104a 0.5514 5.06
95a -5.6635 102a 0.2950 1.34

93 singlet∆E (eV): 5.68Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 101a 0.1691 7.57
90a -6.1904 102a 0.2950 6.96
90a -6.1904 103a 0.5140 1.12
91a -6.1712 101a 0.1691 4.49
91a -6.1712 102a 0.2950 4.6
91a -6.1712 104a 0.5514 1.14
91a -6.1712 105a 0.5928 1.74
92a -5.9117 104a 0.5514 1.71
93a -5.8159 105a 0.5928 2.03
94a -5.7572 105a 0.5928 2.57

94 singlet∆E (eV): 5.68Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 101a 0.1691 61.92
91a -6.1712 101a 0.1691 2.72
94a -5.7572 103a 0.5140 1.8
94a -5.7572 104a 0.5514 7.52
94a -5.7572 105a 0.5928 1.06
95a -5.6635 104a 0.5514 1.16
95a -5.6635 105a 0.5928 1.07

95 singlet∆E (eV): 5.69Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.91
90a -6.1904 101a 0.1691 1.33
90a -6.1904 102a 0.2950 1.69
91a -6.1712 101a 0.1691 39.1
94a -5.7572 103a 0.5140 4.5
94a -5.7572 104a 0.5514 2.69
95a -5.6635 103a 0.5140 1.3
95a -5.6635 104a 0.5514 2.44
98a -4.7114 113a 1.3021 3.47
98a -4.7114 117a 1.5930 13.35

96 singlet∆E (eV): 5.70Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 102a 0.2950 2.48
91a -6.1712 101a 0.1691 21.27
91a -6.1712 102a 0.2950 2.48
92a -5.9117 105a 0.5928 1.45
93a -5.8159 103a 0.5140 1.13
94a -5.7572 102a 0.2950 4
94a -5.7572 103a 0.5140 15.86
94a -5.7572 104a 0.5514 5.55
94a -5.7572 105a 0.5928 3.74
95a -5.6635 102a 0.2950 1.63

97 singlet∆E (eV): 5.71Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 102a 0.2950 2.86
92a -5.9117 104a 0.5514 4.28
92a -5.9117 105a 0.5928 1.03
93a -5.8159 103a 0.5140 3.15
93a -5.8159 105a 0.5928 12.18
94a -5.7572 103a 0.5140 1.73
94a -5.7572 105a 0.5928 2.36
94a -5.7572 106a 0.8174 1.36
95a -5.6635 106a 0.8174 8.18
95a -5.6635 107a 0.8631 1.42

98 singlet∆E (eV): 5.72Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.8159 103a 0.5140 1.37
93a -5.8159 104a 0.5514 2.25
94a -5.7572 103a 0.5140 1.57
94a -5.7572 104a 0.5514 1.01
95a -5.6635 106a 0.8174 3.25
96a -5.4136 108a 0.9441 6.78
96a -5.4136 112a 1.2033 1.94
97a -4.7242 114a 1.3624 1.05
97a -4.7242 115a 1.4186 1.18
97a -4.7242 117a 1.5930 2.58

99 singlet∆E (eV): 5.72Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 101a 0.1691 1.08
90a -6.1904 102a 0.2950 1.31
90a -6.1904 105a 0.5928 2.32
91a -6.1712 101a 0.1691 1.04
91a -6.1712 102a 0.2950 14.24
91a -6.1712 103a 0.5140 2.1
92a -5.9117 105a 0.5928 5.52
93a -5.8159 102a 0.2950 1.13
93a -5.8159 103a 0.5140 5.54
93a -5.8159 104a 0.5514 2.58

100 singlet∆E (eV): 5.73Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 102a 0.2950 1.16
91a -6.1712 101a 0.1691 4.26
91a -6.1712 102a 0.2950 2.52
92a -5.9117 102a 0.2950 2.05
92a -5.9117 104a 0.5514 2.53
92a -5.9117 106a 0.8174 1.94
93a -5.8159 102a 0.2950 1.3
93a -5.8159 103a 0.5140 3.63
93a -5.8159 105a 0.5928 5.72
93a -5.8159 108a 0.9441 1.02

101 singlet∆E (eV): 5.73Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1712 102a 0.2950 3.42
92a -5.9117 105a 0.5928 1.1
93a -5.8159 103a 0.5140 7.84
93a -5.8159 104a 0.5514 4.85
93a -5.8159 105a 0.5928 10.72
93a -5.8159 111a 1.1358 1.02
94a -5.7572 103a 0.5140 1.96
94a -5.7572 105a 0.5928 3.56
94a -5.7572 106a 0.8174 2.07
96a -5.4136 106a 0.8174 1.35

102 singlet∆E (eV): 5.74Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 104a 0.5514 1.58
93a -5.8159 106a 0.8174 2.12
95a -5.6635 105a 0.5928 1.4
95a -5.6635 106a 0.8174 9.2
96a -5.4136 108a 0.9441 2.41
96a -5.4136 109a 1.0084 1.76
96a -5.4136 111a 1.1358 1.34
96a -5.4136 112a 1.2033 1.55
97a -4.7242 114a 1.3624 1.68
97a -4.7242 118a 1.7310 3.22

103 singlet∆E (eV): 5.76Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 102a 0.2950 1.13
90a -6.1904 104a 0.5514 1.29
92a -5.9117 102a 0.2950 1.46
92a -5.9117 103a 0.5140 4.76
92a -5.9117 104a 0.5514 23.46
92a -5.9117 105a 0.5928 5.14
92a -5.9117 106a 0.8174 2.02
93a -5.8159 103a 0.5140 2.04
93a -5.8159 105a 0.5928 4.38
93a -5.8159 106a 0.8174 3.71

104 singlet∆E (eV): 5.77Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 102a 0.2950 7.08
91a -6.1712 105a 0.5928 1.05
92a -5.9117 104a 0.5514 1.28
93a -5.8159 103a 0.5140 10.19
93a -5.8159 106a 0.8174 5.32
94a -5.7572 105a 0.5928 2.06
94a -5.7572 107a 0.8631 3.25
95a -5.6635 106a 0.8174 7.43
95a -5.6635 107a 0.8631 5.59
95a -5.6635 111a 1.1358 1.71

105 singlet∆E (eV): 5.77Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 104a 0.5514 1.01
97a -4.7242 113a 1.3021 1.02
97a -4.7242 114a 1.3624 9.32
97a -4.7242 115a 1.4186 6.97
97a -4.7242 116a 1.4967 9.94
97a -4.7242 117a 1.5930 27.56
97a -4.7242 118a 1.7310 3.46
97a -4.7242 122a 2.0971 1.17
97a -4.7242 124a 2.4133 1.91
99a -4.6983 114a 1.3624 1.51

106 singlet∆E (eV): 5.78Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 20.57
88a -6.5798 112a 1.2033 1.69
89a -6.4228 101a 0.1691 22.78
90a -6.1904 101a 0.1691 2.35
91a -6.1712 101a 0.1691 3
93a -5.8159 106a 0.8174 1.91
94a -5.7572 107a 0.8631 3.77
94a -5.7572 110a 1.0527 1.17
94a -5.7572 111a 1.1358 1.47
94a -5.7572 112a 1.2033 1.65

107 singlet∆E (eV): 5.79Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 7.31
89a -6.4228 101a 0.1691 6.97
90a -6.1904 102a 0.2950 5.64
91a -6.1712 101a 0.1691 2.18
92a -5.9117 102a 0.2950 1.93
93a -5.8159 103a 0.5140 2.11
93a -5.8159 106a 0.8174 6.56
94a -5.7572 105a 0.5928 4.66
94a -5.7572 106a 0.8174 1.29
94a -5.7572 107a 0.8631 4.88

108 singlet∆E (eV): 5.80Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 103a 0.5140 1.02
93a -5.8159 102a 0.2950 1.39
93a -5.8159 103a 0.5140 4.51
93a -5.8159 105a 0.5928 8.8
93a -5.8159 106a 0.8174 2.36
93a -5.8159 107a 0.8631 5.18
94a -5.7572 107a 0.8631 3.88
94a -5.7572 108a 0.9441 1.04
96a -5.4136 108a 0.9441 3.97
96a -5.4136 109a 1.0084 2.19

109 singlet∆E (eV): 5.81Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.59
89a -6.4228 101a 0.1691 1.55
90a -6.1904 102a 0.2950 2.88
92a -5.9117 102a 0.2950 2.04
92a -5.9117 104a 0.5514 3.57
93a -5.8159 105a 0.5928 1.24
94a -5.7572 105a 0.5928 5.4
96a -5.4136 108a 0.9441 2.26
96a -5.4136 109a 1.0084 4.63
96a -5.4136 110a 1.0527 1.25

110 singlet∆E (eV): 5.81Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 102a 0.2950 1.7
92a -5.9117 104a 0.5514 2.62
92a -5.9117 105a 0.5928 1.7
93a -5.8159 105a 0.5928 1.92
94a -5.7572 105a 0.5928 3.72
94a -5.7572 106a 0.8174 1.61
94a -5.7572 107a 0.8631 1.05
96a -5.4136 108a 0.9441 5.47
96a -5.4136 109a 1.0084 2.25
96a -5.4136 110a 1.0527 1.65

111 singlet∆E (eV): 5.82Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 102a 0.2950 1.56
92a -5.9117 103a 0.5140 1.77
92a -5.9117 104a 0.5514 1.93
92a -5.9117 105a 0.5928 1.93
93a -5.8159 103a 0.5140 9.74
93a -5.8159 105a 0.5928 4.42
94a -5.7572 105a 0.5928 2.87
94a -5.7572 107a 0.8631 2.12
95a -5.6635 107a 0.8631 4.17
96a -5.4136 108a 0.9441 2.92

112 singlet∆E (eV): 5.82Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 102a 0.2950 5.61
92a -5.9117 102a 0.2950 2.15
92a -5.9117 103a 0.5140 1.71
92a -5.9117 104a 0.5514 2.02
92a -5.9117 106a 0.8174 1.69
93a -5.8159 103a 0.5140 1.22
93a -5.8159 105a 0.5928 1.61
94a -5.7572 105a 0.5928 4.17
95a -5.6635 107a 0.8631 1.13
96a -5.4136 108a 0.9441 13.11

113 singlet∆E (eV): 5.83Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 103a 0.5140 1.09
92a -5.9117 105a 0.5928 1.93
93a -5.8159 103a 0.5140 1.82
93a -5.8159 104a 0.5514 1.77
93a -5.8159 105a 0.5928 3.35
93a -5.8159 106a 0.8174 1.13
94a -5.7572 106a 0.8174 3.37
95a -5.6635 108a 0.9441 1
96a -5.4136 108a 0.9441 6.08
96a -5.4136 109a 1.0084 2.09

114 singlet∆E (eV): 5.84Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 3.17
89a -6.4228 101a 0.1691 4.64
89a -6.4228 102a 0.2950 1.17
91a -6.1712 101a 0.1691 1.43
91a -6.1712 112a 1.2033 1.05
91a -6.1712 113a 1.3021 1.25
91a -6.1712 114a 1.3624 1.87
92a -5.9117 106a 0.8174 1.42
92a -5.9117 107a 0.8631 1.46
92a -5.9117 112a 1.2033 2.75

115 singlet∆E (eV): 5.85Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.67
89a -6.4228 101a 0.1691 4.53
91a -6.1712 101a 0.1691 1.62
92a -5.9117 102a 0.2950 1.62
92a -5.9117 103a 0.5140 3.7
92a -5.9117 104a 0.5514 5.71
92a -5.9117 105a 0.5928 2.85
92a -5.9117 106a 0.8174 2.69
92a -5.9117 110a 1.0527 1.79
94a -5.7572 106a 0.8174 1.71

116 singlet∆E (eV): 5.86Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 102a 0.2950 3.64
92a -5.9117 103a 0.5140 4.56
92a -5.9117 104a 0.5514 3.79
92a -5.9117 105a 0.5928 5.49
92a -5.9117 106a 0.8174 1.28
94a -5.7572 106a 0.8174 7.46
94a -5.7572 107a 0.8631 1.04
95a -5.6635 107a 0.8631 2.6
96a -5.4136 108a 0.9441 1.67
96a -5.4136 109a 1.0084 15.75

117 singlet∆E (eV): 5.88Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.28
88a -6.5798 112a 1.2033 1.48
89a -6.4228 101a 0.1691 8.69
89a -6.4228 102a 0.2950 1.01
89a -6.4228 106a 0.8174 2.71
89a -6.4228 107a 0.8631 1.02
92a -5.9117 102a 0.2950 1.63
92a -5.9117 103a 0.5140 6.77
92a -5.9117 105a 0.5928 1.84
93a -5.8159 103a 0.5140 1.03

118 singlet∆E (eV): 5.88Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 105a 0.5928 1.07
91a -6.1712 102a 0.2950 3.42
92a -5.9117 102a 0.2950 2.06
92a -5.9117 103a 0.5140 6.57
92a -5.9117 104a 0.5514 5.7
92a -5.9117 105a 0.5928 24.25
93a -5.8159 103a 0.5140 1.68
93a -5.8159 105a 0.5928 1.34
93a -5.8159 106a 0.8174 2.29
93a -5.8159 107a 0.8631 3.33

119 singlet∆E (eV): 5.89Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 101a 0.1691 1.73
91a -6.1712 103a 0.5140 1.84
91a -6.1712 110a 1.0527 1.3
91a -6.1712 111a 1.1358 1.49
91a -6.1712 112a 1.2033 2.16
92a -5.9117 102a 0.2950 2.89
92a -5.9117 103a 0.5140 24.06
92a -5.9117 104a 0.5514 3.14
92a -5.9117 105a 0.5928 1.21
92a -5.9117 106a 0.8174 2.92

120 singlet∆E (eV): 5.90Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 2.42
89a -6.4228 101a 0.1691 6.12
89a -6.4228 102a 0.2950 1.51
90a -6.1904 111a 1.1358 1.6
90a -6.1904 112a 1.2033 3.45
90a -6.1904 113a 1.3021 1.43
90a -6.1904 116a 1.4967 2.57
91a -6.1712 102a 0.2950 3.34
91a -6.1712 107a 0.8631 1.07
91a -6.1712 111a 1.1358 3.26

121 singlet∆E (eV): 5.90Osc. strength : 4.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 4.34
89a -6.4228 101a 0.1691 11.76
89a -6.4228 102a 0.2950 1.1
91a -6.1712 112a 1.2033 1.07
92a -5.9117 104a 0.5514 2.05
92a -5.9117 105a 0.5928 1.45
93a -5.8159 106a 0.8174 3.98
94a -5.7572 106a 0.8174 10.4
94a -5.7572 107a 0.8631 2.19
96a -5.4136 109a 1.0084 2.2

122 singlet∆E (eV): 5.91Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 7.57
89a -6.4228 101a 0.1691 10.67
89a -6.4228 102a 0.2950 3.14
90a -6.1904 112a 1.2033 1.56
91a -6.1712 114a 1.3624 1.03
92a -5.9117 104a 0.5514 1.58
92a -5.9117 106a 0.8174 2.34
93a -5.8159 103a 0.5140 2.34
93a -5.8159 106a 0.8174 4.43
93a -5.8159 107a 0.8631 2.22

123 singlet∆E (eV): 5.92Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.84
89a -6.4228 101a 0.1691 1.95
89a -6.4228 102a 0.2950 1.3
92a -5.9117 105a 0.5928 1.41
93a -5.8159 105a 0.5928 1.8
93a -5.8159 107a 0.8631 1.22
94a -5.7572 107a 0.8631 1.42
95a -5.6635 107a 0.8631 1.83
96a -5.4136 110a 1.0527 3.14
96a -5.4136 111a 1.1358 3.52

124 singlet∆E (eV): 5.92Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 8.6
89a -6.4228 101a 0.1691 6.2
89a -6.4228 102a 0.2950 1.6
90a -6.1904 111a 1.1358 2.9
90a -6.1904 112a 1.2033 5.14
90a -6.1904 113a 1.3021 1.4
90a -6.1904 116a 1.4967 1.99
91a -6.1712 102a 0.2950 1.87
91a -6.1712 111a 1.1358 1.33
91a -6.1712 112a 1.2033 4.14

125 singlet∆E (eV): 5.93Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.66
89a -6.4228 102a 0.2950 3.14
92a -5.9117 105a 0.5928 1.87
92a -5.9117 106a 0.8174 1.22
92a -5.9117 107a 0.8631 1.53
92a -5.9117 112a 1.2033 1.14
93a -5.8159 106a 0.8174 11.6
93a -5.8159 107a 0.8631 1.68
94a -5.7572 107a 0.8631 5.86
95a -5.6635 108a 0.9441 2.93

126 singlet∆E (eV): 5.94Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.04
89a -6.4228 101a 0.1691 2.48
89a -6.4228 102a 0.2950 6.26
89a -6.4228 103a 0.5140 1.4
93a -5.8159 106a 0.8174 3.63
94a -5.7572 106a 0.8174 1.87
94a -5.7572 107a 0.8631 11.53
95a -5.6635 108a 0.9441 2.52
95a -5.6635 111a 1.1358 1.08
96a -5.4136 109a 1.0084 7.46

127 singlet∆E (eV): 5.94Osc. strength : 7.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 7.68
88a -6.5798 112a 1.2033 1.93
89a -6.4228 101a 0.1691 2.34
89a -6.4228 102a 0.2950 6.19
89a -6.4228 103a 0.5140 1.32
89a -6.4228 106a 0.8174 1.52
89a -6.4228 107a 0.8631 1.4
90a -6.1904 104a 0.5514 1.07
90a -6.1904 111a 1.1358 1.21
90a -6.1904 112a 1.2033 2.93

128 singlet∆E (eV): 5.94Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.05
89a -6.4228 102a 0.2950 13.84
89a -6.4228 103a 0.5140 2.03
89a -6.4228 104a 0.5514 1.09
89a -6.4228 106a 0.8174 4.7
89a -6.4228 112a 1.2033 1.04
92a -5.9117 107a 0.8631 1.6
93a -5.8159 106a 0.8174 2.52
93a -5.8159 107a 0.8631 3.18
94a -5.7572 106a 0.8174 2.62

129 singlet∆E (eV): 5.96Osc. strength : 4.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.7572 111a 1.1358 1.39
95a -5.6635 108a 0.9441 2.13
96a -5.4136 110a 1.0527 1.48
96a -5.4136 114a 1.3624 2.26
97a -4.7242 113a 1.3021 2.57
97a -4.7242 116a 1.4967 3.18
97a -4.7242 119a 1.8171 1.89
97a -4.7242 120a 1.8868 29.14
97a -4.7242 123a 2.2787 1.8
97a -4.7242 124a 2.4133 1.24

130 singlet∆E (eV): 5.97Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.33
89a -6.4228 102a 0.2950 6.44
89a -6.4228 106a 0.8174 1.23
93a -5.8159 105a 0.5928 1.89
93a -5.8159 106a 0.8174 5.41
93a -5.8159 107a 0.8631 8.74
94a -5.7572 107a 0.8631 1.79
95a -5.6635 108a 0.9441 1.79
95a -5.6635 109a 1.0084 6.42
95a -5.6635 110a 1.0527 1.04

131 singlet∆E (eV): 5.98Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.8
88a -6.5798 102a 0.2950 1.69
88a -6.5798 112a 1.2033 1.03
90a -6.1904 104a 0.5514 1.12
91a -6.1712 104a 0.5514 1.07
93a -5.8159 106a 0.8174 2.92
93a -5.8159 107a 0.8631 25.32
93a -5.8159 110a 1.0527 3.88
94a -5.7572 107a 0.8631 3.25
95a -5.6635 109a 1.0084 5.02

132 singlet∆E (eV): 5.99Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 101a 0.1691 1.82
89a -6.4228 102a 0.2950 8.05
91a -6.1712 112a 1.2033 1.14
92a -5.9117 107a 0.8631 6.82
92a -5.9117 108a 0.9441 1.01
93a -5.8159 106a 0.8174 1.51
93a -5.8159 110a 1.0527 1.1
94a -5.7572 103a 0.5140 2.06
94a -5.7572 107a 0.8631 2.12
94a -5.7572 109a 1.0084 1.23

133 singlet∆E (eV): 6.00Osc. strength : 6.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 101a 0.1691 1.18
88a -6.5798 101a 0.1691 1.99
88a -6.5798 102a 0.2950 1.72
89a -6.4228 104a 0.5514 1.81
89a -6.4228 106a 0.8174 2.2
89a -6.4228 112a 1.2033 2.19
91a -6.1712 103a 0.5140 1.31
91a -6.1712 104a 0.5514 2.75
92a -5.9117 106a 0.8174 1.12
93a -5.8159 106a 0.8174 3.74

134 singlet∆E (eV): 6.01Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 102a 0.2950 4.98
89a -6.4228 103a 0.5140 1.46
89a -6.4228 105a 0.5928 1.07
91a -6.1712 104a 0.5514 1.53
92a -5.9117 103a 0.5140 2.06
94a -5.7572 107a 0.8631 4.07
94a -5.7572 109a 1.0084 1.47
95a -5.6635 107a 0.8631 6.07
95a -5.6635 109a 1.0084 6.29
95a -5.6635 110a 1.0527 6.03

135 singlet∆E (eV): 6.03Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 102a 0.2950 1.11
90a -6.1904 102a 0.2950 1.42
90a -6.1904 104a 0.5514 3.93
91a -6.1712 102a 0.2950 4.84
91a -6.1712 104a 0.5514 7.32
91a -6.1712 113a 1.3021 1.07
92a -5.9117 103a 0.5140 1.61
92a -5.9117 105a 0.5928 2.13
92a -5.9117 106a 0.8174 1.67
92a -5.9117 107a 0.8631 14.69

136 singlet∆E (eV): 6.04Osc. strength : 9.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 1.29
89a -6.4228 104a 0.5514 1.65
92a -5.9117 107a 0.8631 5.54
95a -5.6635 108a 0.9441 4.66
95a -5.6635 110a 1.0527 2.52
96a -5.4136 112a 1.2033 1.34
97a -4.7242 119a 1.8171 1.31
98a -4.7114 114a 1.3624 1.36
98a -4.7114 115a 1.4186 2.6
98a -4.7114 116a 1.4967 2.17

137 singlet∆E (eV): 6.04Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 103a 0.5140 6.98
90a -6.1904 104a 0.5514 5.87
90a -6.1904 106a 0.8174 3.61
90a -6.1904 110a 1.0527 1.23
90a -6.1904 112a 1.2033 1.81
90a -6.1904 113a 1.3021 1.15
91a -6.1712 103a 0.5140 1.36
92a -5.9117 107a 0.8631 2.22
92a -5.9117 109a 1.0084 1.61
92a -5.9117 111a 1.1358 3.31

138 singlet∆E (eV): 6.05Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 104a 0.5514 1.98
90a -6.1904 103a 0.5140 1.02
90a -6.1904 104a 0.5514 1.29
91a -6.1712 102a 0.2950 1.02
91a -6.1712 105a 0.5928 1.87
93a -5.8159 107a 0.8631 1.2
94a -5.7572 109a 1.0084 1.55
94a -5.7572 112a 1.2033 2.22
95a -5.6635 108a 0.9441 8.53
95a -5.6635 109a 1.0084 3.26

139 singlet∆E (eV): 6.05Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 2.84
91a -6.1712 104a 0.5514 4.19
92a -5.9117 103a 0.5140 3.16
92a -5.9117 106a 0.8174 2.61
92a -5.9117 107a 0.8631 14.48
94a -5.7572 108a 0.9441 4.07
94a -5.7572 113a 1.3021 1.18
96a -5.4136 114a 1.3624 3.09
98a -4.7114 114a 1.3624 1.27
98a -4.7114 117a 1.5930 3.1

140 singlet∆E (eV): 6.06Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 102a 0.2950 3.65
91a -6.1712 104a 0.5514 1.14
92a -5.9117 107a 0.8631 2.03
93a -5.8159 107a 0.8631 2.16
94a -5.7572 108a 0.9441 2.25
94a -5.7572 112a 1.2033 1.45
95a -5.6635 107a 0.8631 1.09
95a -5.6635 110a 1.0527 1.02
95a -5.6635 111a 1.1358 2.09
96a -5.4136 114a 1.3624 6.09

141 singlet∆E (eV): 6.07Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 3.16
89a -6.4228 107a 0.8631 1.65
89a -6.4228 112a 1.2033 2.47
89a -6.4228 114a 1.3624 1.18
90a -6.1904 104a 0.5514 2.97
90a -6.1904 106a 0.8174 1.27
91a -6.1712 102a 0.2950 1.13
91a -6.1712 104a 0.5514 6.39
91a -6.1712 107a 0.8631 1.17
92a -5.9117 108a 0.9441 1.5

142 singlet∆E (eV): 6.08Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 104a 0.5514 1.06
89a -6.4228 112a 1.2033 1.13
91a -6.1712 104a 0.5514 2.51
91a -6.1712 105a 0.5928 1
93a -5.8159 108a 0.9441 1.41
94a -5.7572 107a 0.8631 3.12
94a -5.7572 111a 1.1358 1.54
95a -5.6635 106a 0.8174 1.11
95a -5.6635 110a 1.0527 1.66
95a -5.6635 111a 1.1358 4.36

143 singlet∆E (eV): 6.09Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 106a 0.8174 2
90a -6.1904 102a 0.2950 2.3
90a -6.1904 103a 0.5140 1.04
90a -6.1904 104a 0.5514 3.93
90a -6.1904 105a 0.5928 4.2
91a -6.1712 104a 0.5514 1.08
91a -6.1712 105a 0.5928 1.02
92a -5.9117 106a 0.8174 1.31
93a -5.8159 111a 1.1358 1.56
94a -5.7572 108a 0.9441 18.95

144 singlet∆E (eV): 6.10Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 1.01
90a -6.1904 102a 0.2950 1.29
90a -6.1904 103a 0.5140 2.36
91a -6.1712 104a 0.5514 3.89
94a -5.7572 109a 1.0084 1.46
95a -5.6635 110a 1.0527 2.67
96a -5.4136 113a 1.3021 1.63
96a -5.4136 116a 1.4967 1.07
97a -4.7242 120a 1.8868 6.57
99a -4.6983 119a 1.8171 2.47

145 singlet∆E (eV): 6.11Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 1.36
89a -6.4228 106a 0.8174 2.83
90a -6.1904 102a 0.2950 2.72
90a -6.1904 104a 0.5514 9.46
90a -6.1904 105a 0.5928 9.03
91a -6.1712 104a 0.5514 7.95
92a -5.9117 105a 0.5928 1.24
93a -5.8159 108a 0.9441 3.25
94a -5.7572 108a 0.9441 4.97
94a -5.7572 110a 1.0527 4.48

146 singlet∆E (eV): 6.11Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 8.64
89a -6.4228 102a 0.2950 1.46
90a -6.1904 102a 0.2950 6.8
90a -6.1904 103a 0.5140 13.77
90a -6.1904 104a 0.5514 2.35
90a -6.1904 109a 1.0084 1.24
91a -6.1712 105a 0.5928 6.54
92a -5.9117 110a 1.0527 1.06
93a -5.8159 107a 0.8631 1.28
94a -5.7572 107a 0.8631 1.29

147 singlet∆E (eV): 6.12Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 3.66
90a -6.1904 102a 0.2950 2.57
90a -6.1904 104a 0.5514 2.76
90a -6.1904 105a 0.5928 10.82
91a -6.1712 102a 0.2950 3.09
91a -6.1712 104a 0.5514 22.18
91a -6.1712 105a 0.5928 6.5
91a -6.1712 106a 0.8174 1.85
92a -5.9117 109a 1.0084 1.18
93a -5.8159 108a 0.9441 1.56

148 singlet∆E (eV): 6.13Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 102a 0.2950 2.67
90a -6.1904 103a 0.5140 2.28
90a -6.1904 104a 0.5514 2.16
91a -6.1712 105a 0.5928 4.03
92a -5.9117 109a 1.0084 1.01
93a -5.8159 111a 1.1358 5.09
93a -5.8159 112a 1.2033 1.34
94a -5.7572 108a 0.9441 8.34
94a -5.7572 111a 1.1358 5.52
96a -5.4136 113a 1.3021 11.71

149 singlet∆E (eV): 6.14Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 10.39
89a -6.4228 102a 0.2950 1.56
89a -6.4228 105a 0.5928 1.62
90a -6.1904 102a 0.2950 1.31
91a -6.1712 104a 0.5514 1.29
91a -6.1712 105a 0.5928 3.19
94a -5.7572 108a 0.9441 4.54
95a -5.6635 110a 1.0527 2.85
95a -5.6635 111a 1.1358 1.34
96a -5.4136 113a 1.3021 2.52

150 singlet∆E (eV): 6.14Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 5.04
89a -6.4228 106a 0.8174 1.39
90a -6.1904 104a 0.5514 2.65
90a -6.1904 105a 0.5928 1.58
91a -6.1712 103a 0.5140 1.07
91a -6.1712 104a 0.5514 1.07
92a -5.9117 112a 1.2033 1.12
93a -5.8159 108a 0.9441 2.58
93a -5.8159 110a 1.0527 3.35
93a -5.8159 111a 1.1358 1.85

151 singlet∆E (eV): 6.15Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 104a 0.5514 3.71
90a -6.1904 104a 0.5514 3.79
90a -6.1904 105a 0.5928 1.47
91a -6.1712 102a 0.2950 3.37
91a -6.1712 103a 0.5140 8.87
91a -6.1712 104a 0.5514 2.81
91a -6.1712 105a 0.5928 3.6
91a -6.1712 106a 0.8174 2.04
93a -5.8159 107a 0.8631 1.57
93a -5.8159 108a 0.9441 8.19

152 singlet∆E (eV): 6.15Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 2.39
90a -6.1904 102a 0.2950 1.08
90a -6.1904 104a 0.5514 2.76
90a -6.1904 105a 0.5928 3.66
91a -6.1712 102a 0.2950 2.56
91a -6.1712 103a 0.5140 6.74
91a -6.1712 105a 0.5928 2.51
92a -5.9117 106a 0.8174 4.18
92a -5.9117 107a 0.8631 3.81
93a -5.8159 107a 0.8631 3.6

153 singlet∆E (eV): 6.16Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 103a 0.5140 2.47
90a -6.1904 104a 0.5514 1.6
90a -6.1904 106a 0.8174 1.81
91a -6.1712 103a 0.5140 2.17
91a -6.1712 104a 0.5514 1.18
92a -5.9117 106a 0.8174 3.2
93a -5.8159 110a 1.0527 1.02
93a -5.8159 111a 1.1358 10.78
94a -5.7572 108a 0.9441 1.99
94a -5.7572 110a 1.0527 4.48

154 singlet∆E (eV): 6.17Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 5.88
89a -6.4228 106a 0.8174 1.09
90a -6.1904 104a 0.5514 1.24
90a -6.1904 105a 0.5928 1.21
91a -6.1712 102a 0.2950 1.52
91a -6.1712 103a 0.5140 1.23
91a -6.1712 105a 0.5928 11.74
92a -5.9117 110a 1.0527 1.09
93a -5.8159 108a 0.9441 22.57
93a -5.8159 110a 1.0527 2.07

155 singlet∆E (eV): 6.18Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 103a 0.5140 4.58
91a -6.1712 102a 0.2950 3.69
91a -6.1712 103a 0.5140 14.67
91a -6.1712 105a 0.5928 2.27
92a -5.9117 109a 1.0084 1.41
93a -5.8159 109a 1.0084 3.85
94a -5.7572 109a 1.0084 2.47
94a -5.7572 110a 1.0527 1.69
94a -5.7572 111a 1.1358 3.64
95a -5.6635 108a 0.9441 1.21

156 singlet∆E (eV): 6.19Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 2.72
89a -6.4228 104a 0.5514 1.65
89a -6.4228 105a 0.5928 1.02
90a -6.1904 104a 0.5514 1.6
90a -6.1904 105a 0.5928 1.01
91a -6.1712 103a 0.5140 3.66
92a -5.9117 106a 0.8174 1.18
92a -5.9117 107a 0.8631 1.48
92a -5.9117 109a 1.0084 1.87
93a -5.8159 109a 1.0084 1.36

157 singlet∆E (eV): 6.19Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 104a 0.5514 2.71
90a -6.1904 106a 0.8174 1.55
91a -6.1712 104a 0.5514 1.07
93a -5.8159 108a 0.9441 1.03
94a -5.7572 109a 1.0084 4.86
94a -5.7572 110a 1.0527 7.81
94a -5.7572 111a 1.1358 1.06
96a -5.4136 114a 1.3624 2.18
96a -5.4136 117a 1.5930 1.35
97a -4.7242 118a 1.7310 7.43

158 singlet∆E (eV): 6.20Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 104a 0.5514 1.28
90a -6.1904 105a 0.5928 8.88
91a -6.1712 103a 0.5140 10.63
91a -6.1712 105a 0.5928 7.85
91a -6.1712 107a 0.8631 2.39
91a -6.1712 110a 1.0527 1.42
92a -5.9117 108a 0.9441 1.78
93a -5.8159 108a 0.9441 6.03
93a -5.8159 109a 1.0084 4.99
94a -5.7572 113a 1.3021 1.33

159 singlet∆E (eV): 6.20Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 104a 0.5514 1.37
89a -6.4228 104a 0.5514 5.15
90a -6.1904 103a 0.5140 10.02
90a -6.1904 104a 0.5514 1.35
91a -6.1712 104a 0.5514 1.66
91a -6.1712 105a 0.5928 2.47
92a -5.9117 109a 1.0084 2.35
93a -5.8159 107a 0.8631 1.95
93a -5.8159 110a 1.0527 6.49
93a -5.8159 111a 1.1358 5.31

160 singlet∆E (eV): 6.20Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 103a 0.5140 5.04
90a -6.1904 104a 0.5514 10.79
90a -6.1904 105a 0.5928 14
90a -6.1904 110a 1.0527 1.55
91a -6.1712 103a 0.5140 3.19
91a -6.1712 104a 0.5514 1.51
91a -6.1712 105a 0.5928 1.18
92a -5.9117 106a 0.8174 1.96
93a -5.8159 108a 0.9441 1.43
93a -5.8159 109a 1.0084 4.8

161 singlet∆E (eV): 6.21Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 101a 0.1691 1.14
89a -6.4228 106a 0.8174 1.02
90a -6.1904 104a 0.5514 1.36
90a -6.1904 105a 0.5928 3.21
90a -6.1904 107a 0.8631 1.08
91a -6.1712 103a 0.5140 1.89
91a -6.1712 105a 0.5928 6.5
91a -6.1712 107a 0.8631 1.63
92a -5.9117 109a 1.0084 2.82
92a -5.9117 111a 1.1358 1.29

162 singlet∆E (eV): 6.21Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 2.06
88a -6.5798 104a 0.5514 1
89a -6.4228 104a 0.5514 2.01
90a -6.1904 104a 0.5514 1.8
90a -6.1904 105a 0.5928 2.11
91a -6.1712 103a 0.5140 1.57
91a -6.1712 105a 0.5928 1.88
93a -5.8159 109a 1.0084 1.8
93a -5.8159 112a 1.2033 1.32
95a -5.6635 112a 1.2033 1.06

163 singlet∆E (eV): 6.22Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 105a 0.5928 4.08
92a -5.9117 107a 0.8631 2.55
92a -5.9117 109a 1.0084 1.26
93a -5.8159 107a 0.8631 2.63
93a -5.8159 108a 0.9441 3.33
93a -5.8159 109a 1.0084 9.81
93a -5.8159 110a 1.0527 9.47
93a -5.8159 111a 1.1358 8.94
93a -5.8159 114a 1.3624 2.05
94a -5.7572 108a 0.9441 2.04

164 singlet∆E (eV): 6.22Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 104a 0.5514 2.8
90a -6.1904 104a 0.5514 1.66
90a -6.1904 106a 0.8174 2.77
91a -6.1712 103a 0.5140 1.56
92a -5.9117 106a 0.8174 5.45
93a -5.8159 108a 0.9441 5.87
93a -5.8159 109a 1.0084 3.91
93a -5.8159 111a 1.1358 2.64
93a -5.8159 112a 1.2033 3.98
94a -5.7572 110a 1.0527 1.74

165 singlet∆E (eV): 6.23Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 101a 0.1691 1.91
88a -6.5798 102a 0.2950 10.08
88a -6.5798 103a 0.5140 2.27
88a -6.5798 104a 0.5514 7.79
88a -6.5798 106a 0.8174 1.81
89a -6.4228 104a 0.5514 1.31
89a -6.4228 106a 0.8174 2.94
89a -6.4228 107a 0.8631 2.59
89a -6.4228 112a 1.2033 1.87
90a -6.1904 103a 0.5140 13.43

166 singlet∆E (eV): 6.24Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 3.06
88a -6.5798 103a 0.5140 1.16
88a -6.5798 104a 0.5514 2.76
89a -6.4228 104a 0.5514 11.06
90a -6.1904 105a 0.5928 1.05
92a -5.9117 107a 0.8631 2.5
92a -5.9117 109a 1.0084 1.29
92a -5.9117 110a 1.0527 1.94
92a -5.9117 112a 1.2033 1.16
93a -5.8159 109a 1.0084 2.94

167 singlet∆E (eV): 6.25Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 104a 0.5514 9.91
89a -6.4228 106a 0.8174 2.1
89a -6.4228 107a 0.8631 1.22
90a -6.1904 103a 0.5140 4.18
90a -6.1904 107a 0.8631 1.6
90a -6.1904 111a 1.1358 1.46
92a -5.9117 106a 0.8174 2.5
92a -5.9117 108a 0.9441 3.53
92a -5.9117 109a 1.0084 2.02
92a -5.9117 110a 1.0527 1.06

168 singlet∆E (eV): 6.26Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 1.41
88a -6.5798 106a 0.8174 3.1
89a -6.4228 103a 0.5140 3.71
89a -6.4228 106a 0.8174 9.3
89a -6.4228 107a 0.8631 9.47
89a -6.4228 110a 1.0527 7.93
89a -6.4228 111a 1.1358 6.82
89a -6.4228 113a 1.3021 1.72
89a -6.4228 114a 1.3624 1.37
90a -6.1904 103a 0.5140 1.6

169 singlet∆E (eV): 6.27Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 104a 0.5514 1.06
92a -5.9117 108a 0.9441 1.12
92a -5.9117 110a 1.0527 2.79
92a -5.9117 111a 1.1358 1.88
93a -5.8159 111a 1.1358 1.7
93a -5.8159 112a 1.2033 3.2
93a -5.8159 113a 1.3021 3.01
95a -5.6635 112a 1.2033 1.13
96a -5.4136 115a 1.4186 1.66
96a -5.4136 116a 1.4967 6.91

170 singlet∆E (eV): 6.28Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9117 108a 0.9441 1.21
92a -5.9117 110a 1.0527 1.61
93a -5.8159 111a 1.1358 2.6
93a -5.8159 112a 1.2033 4.93
93a -5.8159 113a 1.3021 1.24
93a -5.8159 114a 1.3624 1.07
96a -5.4136 115a 1.4186 4.78
96a -5.4136 116a 1.4967 3.77
97a -4.7242 117a 1.5930 1.98
97a -4.7242 119a 1.8171 7.75

171 singlet∆E (eV): 6.29Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 104a 0.5514 1.5
89a -6.4228 104a 0.5514 1.41
92a -5.9117 106a 0.8174 1.15
92a -5.9117 109a 1.0084 3.88
92a -5.9117 111a 1.1358 1.29
93a -5.8159 108a 0.9441 3.68
93a -5.8159 111a 1.1358 2.1
93a -5.8159 112a 1.2033 7.9
94a -5.7572 112a 1.2033 3.77
95a -5.6635 114a 1.3624 2.3

172 singlet∆E (eV): 6.30Osc. strength : 7.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 104a 0.5514 4.03
89a -6.4228 103a 0.5140 1.09
89a -6.4228 104a 0.5514 5.79
90a -6.1904 111a 1.1358 1.09
91a -6.1712 108a 0.9441 1.01
92a -5.9117 108a 0.9441 1.78
92a -5.9117 109a 1.0084 12.3
92a -5.9117 110a 1.0527 1.3
92a -5.9117 111a 1.1358 4.16
93a -5.8159 110a 1.0527 3.18

173 singlet∆E (eV): 6.31Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 104a 0.5514 9.57
88a -6.5798 105a 0.5928 2.22
89a -6.4228 104a 0.5514 2.83
89a -6.4228 106a 0.8174 2.98
90a -6.1904 107a 0.8631 1.08
92a -5.9117 109a 1.0084 3.22
92a -5.9117 110a 1.0527 6.32
92a -5.9117 111a 1.1358 2.09
93a -5.8159 109a 1.0084 9.06
93a -5.8159 111a 1.1358 1.73

174 singlet∆E (eV): 6.31Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 102a 0.2950 2.21
88a -6.5798 104a 0.5514 1.26
88a -6.5798 106a 0.8174 1.06
91a -6.1712 103a 0.5140 2.38
91a -6.1712 106a 0.8174 2.42
92a -5.9117 108a 0.9441 13.14
92a -5.9117 109a 1.0084 2.42
92a -5.9117 110a 1.0527 16.15
92a -5.9117 112a 1.2033 5.92
93a -5.8159 109a 1.0084 5.05

175 singlet∆E (eV): 6.32Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1712 105a 0.5928 2.02
91a -6.1712 107a 0.8631 1.09
92a -5.9117 103a 0.5140 1.09
92a -5.9117 106a 0.8174 4.32
92a -5.9117 108a 0.9441 4.64
92a -5.9117 109a 1.0084 1.98
92a -5.9117 110a 1.0527 16.93
92a -5.9117 111a 1.1358 14.19
93a -5.8159 108a 0.9441 1.1
93a -5.8159 112a 1.2033 1.77

176 singlet∆E (eV): 6.32Osc. strength : 9.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 102a 0.2950 2.79
88a -6.5798 103a 0.5140 1.83
88a -6.5798 104a 0.5514 3.52
89a -6.4228 104a 0.5514 2.3
89a -6.4228 106a 0.8174 1.08
92a -5.9117 111a 1.1358 1.06
94a -5.7572 113a 1.3021 1.29
95a -5.6635 114a 1.3624 1.22
96a -5.4136 116a 1.4967 1.22
98a -4.7114 119a 1.8171 5.83

177 singlet∆E (eV): 6.33Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 101a 0.1691 1.19
87a -6.8997 102a 0.2950 23.51
87a -6.8997 103a 0.5140 4.15
88a -6.5798 103a 0.5140 3.02
88a -6.5798 104a 0.5514 1.36
89a -6.4228 104a 0.5514 2.66
89a -6.4228 105a 0.5928 1.8
92a -5.9117 106a 0.8174 1.66
92a -5.9117 108a 0.9441 2.77
92a -5.9117 110a 1.0527 8.05

178 singlet∆E (eV): 6.34Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1904 107a 0.8631 4.44
90a -6.1904 111a 1.1358 1.79
90a -6.1904 113a 1.3021 1.32
91a -6.1712 106a 0.8174 2.85
91a -6.1712 107a 0.8631 13.72
92a -5.9117 110a 1.0527 1.61
92a -5.9117 111a 1.1358 1.54
92a -5.9117 112a 1.2033 2.07
93a -5.8159 108a 0.9441 1.02
93a -5.8159 109a 1.0084 5.92

179 singlet∆E (eV): 6.34Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 102a 0.2950 2.66
89a -6.4228 103a 0.5140 1.22
89a -6.4228 105a 0.5928 1.07
92a -5.9117 110a 1.0527 4.03
93a -5.8159 108a 0.9441 1.43
94a -5.7572 108a 0.9441 1.54
94a -5.7572 110a 1.0527 2.45
94a -5.7572 111a 1.1358 1.19
94a -5.7572 113a 1.3021 6.89
95a -5.6635 109a 1.0084 2.6

180 singlet∆E (eV): 6.36Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 102a 0.2950 19.28
87a -6.8997 103a 0.5140 3.07
90a -6.1904 107a 0.8631 2.42
92a -5.9117 108a 0.9441 12.49
92a -5.9117 109a 1.0084 4.46
92a -5.9117 112a 1.2033 1.38
92a -5.9117 113a 1.3021 1.13
92a -5.9117 114a 1.3624 1.52
93a -5.8159 111a 1.1358 2.52
94a -5.7572 108a 0.9441 1.8

181 singlet∆E (eV): 6.36Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 102a 0.2950 8.14
87a -6.8997 103a 0.5140 1.61
89a -6.4228 104a 0.5514 1.44
91a -6.1712 108a 0.9441 1.08
92a -5.9117 108a 0.9441 7.96
92a -5.9117 109a 1.0084 5.88
92a -5.9117 111a 1.1358 3.68
93a -5.8159 108a 0.9441 1.15
93a -5.8159 110a 1.0527 3.38
93a -5.8159 115a 1.4186 1.27

182 singlet∆E (eV): 6.36Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 102a 0.2950 2.86
88a -6.5798 104a 0.5514 1.45
89a -6.4228 104a 0.5514 3.18
91a -6.1712 107a 0.8631 1.89
92a -5.9117 108a 0.9441 3.04
93a -5.8159 112a 1.2033 1.48
94a -5.7572 112a 1.2033 1.63
95a -5.6635 114a 1.3624 4.27
96a -5.4136 116a 1.4967 2.69
98a -4.7114 119a 1.8171 5.34

183 singlet∆E (eV): 6.37Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 104a 0.5514 1.52
88a -6.5798 112a 1.2033 1.13
89a -6.4228 103a 0.5140 1.95
89a -6.4228 104a 0.5514 1.38
90a -6.1904 107a 0.8631 1.88
91a -6.1712 107a 0.8631 1.31
92a -5.9117 109a 1.0084 2.5
92a -5.9117 110a 1.0527 1.66
92a -5.9117 111a 1.1358 1.27
92a -5.9117 112a 1.2033 1.68

184 singlet∆E (eV): 6.38Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 102a 0.2950 4.45
88a -6.5798 104a 0.5514 1.99
90a -6.1904 103a 0.5140 1.28
90a -6.1904 107a 0.8631 11.75
90a -6.1904 109a 1.0084 1.24
91a -6.1712 107a 0.8631 6.99
92a -5.9117 108a 0.9441 2.01
92a -5.9117 109a 1.0084 7.78
92a -5.9117 111a 1.1358 1.34
93a -5.8159 109a 1.0084 1.17

185 singlet∆E (eV): 6.38Osc. strength : 5.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 106a 0.8174 3.48
92a -5.9117 108a 0.9441 2.46
92a -5.9117 111a 1.1358 1.43
93a -5.8159 109a 1.0084 1.71
93a -5.8159 112a 1.2033 2.08
93a -5.8159 115a 1.4186 1.42
94a -5.7572 111a 1.1358 1.55
94a -5.7572 114a 1.3624 2.47
96a -5.4136 117a 1.5930 6.89
96a -5.4136 119a 1.8171 1.16

186 singlet∆E (eV): 6.39Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.8997 102a 0.2950 1.31
88a -6.5798 103a 0.5140 2.27
89a -6.4228 102a 0.2950 1.16
89a -6.4228 103a 0.5140 17.92
89a -6.4228 104a 0.5514 6.55
89a -6.4228 105a 0.5928 1.05
89a -6.4228 106a 0.8174 1.41
89a -6.4228 107a 0.8631 1.05
89a -6.4228 108a 0.9441 1.6
89a -6.4228 112a 1.2033 1.03

187 singlet∆E (eV): 6.39Osc. strength : 5.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 103a 0.5140 5.32
89a -6.4228 104a 0.5514 1.72
89a -6.4228 105a 0.5928 21.22
89a -6.4228 107a 0.8631 3.75
90a -6.1904 106a 0.8174 1.65
90a -6.1904 107a 0.8631 12.63
92a -5.9117 109a 1.0084 3.9
92a -5.9117 111a 1.1358 2.66
93a -5.8159 112a 1.2033 1.83
94a -5.7572 111a 1.1358 2.6

188 singlet∆E (eV): 6.40Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 106a 0.8174 6.31
89a -6.4228 103a 0.5140 1.24
89a -6.4228 105a 0.5928 8.52
89a -6.4228 106a 0.8174 1.84
89a -6.4228 107a 0.8631 1.52
91a -6.1712 106a 0.8174 1.18
91a -6.1712 107a 0.8631 1.25
92a -5.9117 111a 1.1358 1.6
93a -5.8159 112a 1.2033 1.87
93a -5.8159 113a 1.3021 1.81

189 singlet∆E (eV): 6.41Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 106a 0.8174 1.15
89a -6.4228 103a 0.5140 1.56
90a -6.1904 106a 0.8174 2.22
90a -6.1904 107a 0.8631 6.11
91a -6.1712 106a 0.8174 6.89
91a -6.1712 107a 0.8631 13.41
91a -6.1712 113a 1.3021 1.4
92a -5.9117 109a 1.0084 2.17
92a -5.9117 113a 1.3021 2.26
93a -5.8159 113a 1.3021 3.83

190 singlet∆E (eV): 6.41Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 5.28
88a -6.5798 104a 0.5514 1.6
89a -6.4228 102a 0.2950 5.72
89a -6.4228 103a 0.5140 10.44
89a -6.4228 104a 0.5514 1.24
89a -6.4228 105a 0.5928 29.06
90a -6.1904 107a 0.8631 3.29
91a -6.1712 108a 0.9441 1.71
92a -5.9117 109a 1.0084 1.25
92a -5.9117 111a 1.1358 2.38

191 singlet∆E (eV): 6.42Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.1712 107a 0.8631 1.37
92a -5.9117 113a 1.3021 1.12
95a -5.6635 114a 1.3624 1.22
95a -5.6635 115a 1.4186 1.36
97a -4.7242 119a 1.8171 1.8
97a -4.7242 120a 1.8868 1.61
97a -4.7242 121a 2.0197 2.99
97a -4.7242 122a 2.0971 21.82
97a -4.7242 123a 2.2787 1.15
97a -4.7242 124a 2.4133 8.83

192 singlet∆E (eV): 6.43Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 102a 0.2950 2.21
88a -6.5798 106a 0.8174 2.84
89a -6.4228 102a 0.2950 4.03
89a -6.4228 103a 0.5140 12.95
89a -6.4228 105a 0.5928 1.1
89a -6.4228 107a 0.8631 2.73
89a -6.4228 111a 1.1358 1.09
89a -6.4228 112a 1.2033 2.16
89a -6.4228 114a 1.3624 1.49
90a -6.1904 108a 0.9441 1.1

193 singlet∆E (eV): 6.43Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 106a 0.8174 2.9
88a -6.5798 112a 1.2033 1.14
89a -6.4228 105a 0.5928 1.16
89a -6.4228 106a 0.8174 1.59
92a -5.9117 108a 0.9441 2.19
92a -5.9117 111a 1.1358 2.9
93a -5.8159 113a 1.3021 4.36
94a -5.7572 109a 1.0084 1.09
94a -5.7572 114a 1.3624 2.5
94a -5.7572 115a 1.4186 1.39

194 singlet∆E (eV): 6.44Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 103a 0.5140 5.44
88a -6.5798 106a 0.8174 1.62
88a -6.5798 107a 0.8631 1.18
88a -6.5798 110a 1.0527 1.57
88a -6.5798 112a 1.2033 2.09
89a -6.4228 105a 0.5928 1.14
89a -6.4228 107a 0.8631 2.19
90a -6.1904 106a 0.8174 1.85
90a -6.1904 107a 0.8631 5.64
92a -5.9117 107a 0.8631 1.26

195 singlet∆E (eV): 6.45Osc. strength : 7.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.4228 103a 0.5140 2.5
89a -6.4228 105a 0.5928 3.38
90a -6.1904 108a 0.9441 2.79
91a -6.1712 108a 0.9441 9.34
92a -5.9117 108a 0.9441 1.22
92a -5.9117 113a 1.3021 3.43
92a -5.9117 114a 1.3624 2.19
93a -5.8159 113a 1.3021 1.86
94a -5.7572 112a 1.2033 1.23
94a -5.7572 114a 1.3624 1.7

196 singlet∆E (eV): 6.46Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 103a 0.5140 4.82
88a -6.5798 105a 0.5928 1.5
90a -6.1904 107a 0.8631 7.09
90a -6.1904 108a 0.9441 1.95
90a -6.1904 109a 1.0084 3.11
91a -6.1712 106a 0.8174 1.7
91a -6.1712 109a 1.0084 1.39
92a -5.9117 112a 1.2033 10.12
94a -5.7572 112a 1.2033 1.99
94a -5.7572 113a 1.3021 1.08

197 singlet∆E (eV): 6.46Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 103a 0.5140 6.06
88a -6.5798 104a 0.5514 1.19
88a -6.5798 106a 0.8174 3.93
89a -6.4228 103a 0.5140 1.85
89a -6.4228 106a 0.8174 1.82
89a -6.4228 107a 0.8631 1.34
89a -6.4228 111a 1.1358 1.34
90a -6.1904 108a 0.9441 2.46
91a -6.1712 108a 0.9441 7.48
91a -6.1712 109a 1.0084 1.07

198 singlet∆E (eV): 6.47Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 103a 0.5140 1.05
89a -6.4228 103a 0.5140 2.66
89a -6.4228 106a 0.8174 1.1
90a -6.1904 107a 0.8631 5.67
92a -5.9117 108a 0.9441 1.27
92a -5.9117 109a 1.0084 1.83
92a -5.9117 111a 1.1358 1.36
92a -5.9117 112a 1.2033 6.61
92a -5.9117 113a 1.3021 1.02
92a -5.9117 114a 1.3624 1.09

199 singlet∆E (eV): 6.48Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 103a 0.5140 2.08
93a -5.8159 114a 1.3624 1.91
94a -5.7572 114a 1.3624 2.13
95a -5.6635 112a 1.2033 1.32
95a -5.6635 117a 1.5930 2.09
97a -4.7242 125a 2.4651 7.37
97a -4.7242 128a 2.6802 1.62
99a -4.6983 121a 2.0197 1.68
99a -4.6983 123a 2.2787 2.21
99a -4.6983 124a 2.4133 4.32

200 singlet∆E (eV): 6.49Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.5798 106a 0.8174 2.5
89a -6.4228 106a 0.8174 1.05
92a -5.9117 111a 1.1358 1
92a -5.9117 113a 1.3021 7.56
93a -5.8159 113a 1.3021 3.82
93a -5.8159 114a 1.3624 11.85
93a -5.8159 115a 1.4186 1.64
94a -5.7572 108a 0.9441 1.19
94a -5.7572 112a 1.2033 1.17
94a -5.7572 113a 1.3021 9.97

Final results

Total Energy -1927.44692641 Eh
Final Single Point Energy -1927.36659064
CPCM Dielectric -0.90432543 Eh
Nuclear Repulsion 2548.73414957 Eh

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