GENERAL INFO

Title: /Principal_dataset/3m 3m-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328614
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H16N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C15 1.668650
S2 C13 1.668505
N3 H23 1.026630
N3 H22 1.009216
N3 C16 1.332276
N4 H25 1.009040
N4 H24 1.022119
N4 C10 1.336267
O5 C19 1.236725
O6 C9 1.234000
C7 C8 1.509646
C7 H28 1.096420
C7 C18 1.510726
C7 C41 1.507369
C8 C10 1.384507
C8 C9 1.418863
C9 N11 1.397782
C10 N12 1.370655
N11 H27 1.011689
N11 C13 1.342843
N12 H21 1.012027
N12 C13 1.350569
N14 C15 1.350695
N14 C16 1.372277
N14 H20 1.011964
C15 N17 1.344176
C16 C18 1.382087
N17 C19 1.394878
N17 H26 1.011702
C18 C19 1.416812
C29 C30 1.386873
C29 H36 1.085637
C29 C31 1.397448
C30 H37 1.084748
C30 C34 1.386929
C31 C32 1.399509
C31 C35 1.462097
C32 C33 1.383846
C32 H40 1.084232
C33 H39 1.084824
C33 C34 1.391024
C34 H38 1.084360
C35 H42 1.087506
C35 C41 1.330690
C41 H43 1.086679

Solvation input

CPCM Dielectric -0.06020792Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1931.54658484 Eh
Nuclear Repulsion 2699.23645542 Eh
Electronic Energy -4630.78304027 Eh
One Electron Energy -8010.68293586 Eh
Two Electron Energy 3379.89989559 Eh
Potential Energy -3855.89113184 Eh
Kinetic Energy 1924.34454700 Eh
Virial Ratio 2.00374259

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.69751 5.46595 -0.23155
y 13.02628 -12.87817 0.14811
z 12.53332 -11.90872 0.62460
μ [Debye] 1.73453

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 -70.984035 0.00 0 0.0000
1 singlet -70.832223 4.13 33319 300.133 3.55E-03 1.81E-01 -4.46E-02 -9.61E-03 1.87E-01
2 singlet -70.831958 4.14 33377 299.610 7.71E-03 -2.44E-01 -6.72E-02 -1.07E-01 2.75E-01
3 singlet -70.830482 4.18 33701 296.731 3.28E-01 1.64 4.31E-01 5.56E-01 1.79
4 singlet -70.823455 4.37 35243 283.746 1.15E-01 9.16E-01 3.37E-01 3.54E-01 1.03
5 singlet -70.818978 4.49 36226 276.049 4.83E-01 -6.82E-01 1.46 1.33 2.09
6 singlet -70.818274 4.51 36380 274.877 2.96E-02 8.55E-02 -3.25E-01 -3.93E-01 5.17E-01
7 singlet -70.816004 4.57 36878 271.164 2.87E-02 1.85E-02 -2.78E-01 -4.22E-01 5.06E-01
8 singlet -70.810711 4.72 38040 262.883 1.12E-01 -4.01E-01 -7.00E-01 -5.70E-01 9.88E-01
9 singlet -70.810056 4.73 38184 261.893 1.07E-01 -6.35E-01 6.68E-01 2.76E-01 9.62E-01
10 singlet -70.806825 4.82 38893 257.119 6.26E-02 -6.61E-01 -3.03E-01 -1.74E-02 7.28E-01
11 singlet -70.805774 4.85 39124 255.602 1.29E-02 -8.82E-02 -3.05E-01 8.91E-02 3.30E-01
12 singlet -70.804030 4.90 39506 253.126 1.28E-01 -1.23E-01 9.61E-01 -3.58E-01 1.03
13 singlet -70.801131 4.98 40143 249.113 1.03E-01 6.27E-01 -3.43E-01 -5.80E-01 9.21E-01
14 singlet -70.799724 5.02 40451 247.212 8.43E-02 -6.56E-01 -1.10E-02 -5.05E-01 8.28E-01
15 singlet -70.798853 5.04 40643 246.049 2.59E-01 3.17E-01 -1.26 -6.23E-01 1.44
16 singlet -70.797426 5.08 40956 244.167 5.91E-02 -5.91E-01 -2.54E-01 -2.47E-01 6.89E-01
17 singlet -70.796388 5.11 41184 242.818 1.69E-02 -2.82E-01 -2.21E-01 -8.18E-02 3.67E-01
18 singlet -70.795998 5.12 41269 242.314 1.07E-01 7.43E-01 4.93E-01 2.39E-01 9.23E-01
19 singlet -70.795149 5.14 41456 241.225 5.48E-04 2.26E-02 -1.82E-02 -5.92E-02 6.60E-02
20 singlet -70.794043 5.17 41698 239.821 9.18E-03 -1.33E-01 2.00E-01 1.21E-01 2.69E-01
21 singlet -70.793534 5.18 41810 239.179 1.24E-02 -7.42E-02 2.78E-01 1.23E-01 3.13E-01
22 singlet -70.792292 5.22 42083 237.630 5.35E-04 -6.10E-02 -7.17E-03 -2.03E-02 6.47E-02
23 singlet -70.789730 5.29 42645 234.497 9.49E-04 3.67E-02 7.55E-02 1.65E-02 8.56E-02
24 singlet -70.788943 5.31 42818 233.551 5.04E-02 -1.69E-01 -3.55E-01 -4.82E-01 6.22E-01
25 singlet -70.788662 5.32 42879 233.215 2.96E-01 -1.34 -5.85E-01 -3.56E-01 1.50
26 singlet -70.788541 5.32 42906 233.071 2.39E-03 6.96E-03 1.27E-01 -4.58E-02 1.35E-01
27 singlet -70.788299 5.33 42959 232.782 8.98E-04 6.87E-02 -9.87E-03 4.54E-02 8.30E-02
28 singlet -70.787792 5.34 43070 232.181 9.28E-03 2.26E-01 1.17E-01 -7.57E-02 2.66E-01
29 singlet -70.783770 5.45 43953 227.518 1.98E-02 -1.41E-01 7.79E-02 3.50E-01 3.85E-01
30 singlet -70.783311 5.46 44054 226.998 5.27E-02 2.96E-01 -1.80E-01 -5.22E-01 6.27E-01
31 singlet -70.778939 5.58 45013 222.159 4.18E-02 5.39E-01 9.75E-02 7.53E-02 5.53E-01
32 singlet -70.778102 5.60 45197 221.256 3.95E-02 1.02E-01 -4.60E-01 2.56E-01 5.36E-01
33 singlet -70.777727 5.61 45279 220.854 9.63E-02 1.35E-01 -7.23E-01 3.98E-01 8.36E-01
34 singlet -70.776556 5.65 45536 219.607 9.19E-03 -8.60E-02 6.75E-02 2.33E-01 2.57E-01
35 singlet -70.776105 5.66 45635 219.131 9.79E-03 -4.51E-02 -1.74E-01 -1.95E-01 2.65E-01
36 singlet -70.775001 5.69 45877 217.974 9.70E-03 -1.86E-01 1.57E-01 -9.99E-02 2.63E-01
37 singlet -70.774272 5.71 46038 217.216 1.27E-03 -6.93E-02 -5.69E-02 -3.27E-02 9.54E-02
38 singlet -70.773789 5.72 46144 216.717 5.24E-03 9.95E-02 1.65E-01 1.70E-02 1.93E-01
39 singlet -70.773406 5.73 46228 216.323 1.28E-02 -1.17E-01 1.57E-01 2.30E-01 3.02E-01
40 singlet -70.773198 5.74 46273 216.110 4.36E-02 -3.25E-01 -3.99E-01 -2.12E-01 5.57E-01
41 singlet -70.773013 5.74 46314 215.920 5.35E-02 3.30E-01 4.62E-01 2.39E-01 6.16E-01
42 singlet -70.772904 5.75 46338 215.809 4.19E-03 -1.26E-01 -1.11E-01 -3.71E-02 1.72E-01
43 singlet -70.771352 5.79 46678 214.234 1.31E-02 2.01E-01 1.80E-01 1.39E-01 3.03E-01
44 singlet -70.770286 5.82 46912 213.166 4.49E-03 -1.37E-01 -1.02E-01 4.74E-02 1.77E-01
45 singlet -70.770044 5.82 46966 212.924 2.06E-02 2.93E-01 2.40E-01 -2.13E-02 3.80E-01
46 singlet -70.769840 5.83 47010 212.721 5.08E-03 -1.60E-02 1.77E-01 6.25E-02 1.88E-01
47 singlet -70.768560 5.86 47291 211.458 3.78E-03 1.03E-01 1.22E-01 -2.37E-02 1.62E-01
48 singlet -70.768431 5.87 47320 211.331 1.25E-03 8.20E-02 1.83E-02 -4.07E-02 9.33E-02
49 singlet -70.768145 5.87 47382 211.051 3.89E-03 6.53E-02 -1.41E-01 5.26E-02 1.64E-01
50 singlet -70.765952 5.93 47864 208.929 6.12E-02 5.17E-01 2.12E-03 3.91E-01 6.49E-01
51 singlet -70.765444 5.95 47975 208.444 1.91E-01 1.88E-01 1.13 2.86E-02 1.14
52 singlet -70.764936 5.96 48087 207.960 5.20E-02 -4.35E-01 6.37E-02 -4.02E-01 5.96E-01
53 singlet -70.764261 5.98 48235 207.322 5.47E-02 -2.81E-01 3.75E-01 -3.91E-01 6.11E-01
54 singlet -70.762727 6.02 48571 205.885 2.43E-03 9.38E-02 8.28E-02 2.85E-02 1.28E-01
55 singlet -70.762335 6.03 48657 205.520 2.05E-02 2.72E-01 2.41E-01 8.05E-02 3.72E-01
56 singlet -70.761603 6.05 48818 204.845 7.78E-02 -2.43E-01 -5.29E-01 -4.31E-01 7.24E-01
57 singlet -70.761469 6.06 48847 204.721 2.14E-02 -1.01E-01 3.61E-01 -5.75E-02 3.80E-01
58 singlet -70.761149 6.06 48918 204.427 9.98E-03 -3.27E-02 7.59E-02 -2.45E-01 2.59E-01
59 singlet -70.760650 6.08 49027 203.971 1.64E-03 -6.05E-02 -7.99E-02 -3.13E-02 1.05E-01
60 singlet -70.760155 6.09 49136 203.519 5.22E-03 -1.58E-01 1.21E-02 9.90E-02 1.87E-01
61 singlet -70.759780 6.10 49218 203.179 3.25E-02 -1.52E-01 3.73E-01 -2.34E-01 4.66E-01
62 singlet -70.758437 6.14 49513 201.969 5.82E-03 -7.20E-02 5.12E-02 1.75E-01 1.96E-01
63 singlet -70.757851 6.15 49642 201.446 9.76E-04 4.89E-02 4.58E-02 4.44E-02 8.04E-02
64 singlet -70.757500 6.16 49719 201.134 5.00E-02 3.19E-01 -1.46E-01 -4.56E-01 5.75E-01
65 singlet -70.756912 6.18 49848 200.614 2.52E-03 8.67E-02 -9.56E-02 -1.08E-03 1.29E-01
66 singlet -70.756417 6.19 49956 200.177 1.86E-03 3.00E-02 1.03E-01 -2.71E-02 1.10E-01
67 singlet -70.756183 6.20 50008 199.972 7.05E-04 -2.49E-02 1.89E-02 -6.05E-02 6.81E-02
68 singlet -70.755935 6.21 50062 199.754 5.16E-03 9.48E-02 -1.58E-01 4.78E-03 1.84E-01
69 singlet -70.755740 6.21 50105 199.584 1.20E-02 -1.81E-01 -1.28E-01 -1.72E-01 2.81E-01
70 singlet -70.755602 6.22 50135 199.463 1.29E-02 1.19E-02 2.68E-01 -1.11E-01 2.91E-01
71 singlet -70.755089 6.23 50248 199.016 6.14E-03 -2.00E-01 1.13E-02 -5.68E-03 2.00E-01
72 singlet -70.754361 6.25 50408 198.385 2.87E-02 -3.68E-02 2.28E-01 3.65E-01 4.33E-01
73 singlet -70.753432 6.27 50611 197.586 1.37E-03 2.32E-02 -9.03E-02 -1.55E-02 9.46E-02
74 singlet -70.753422 6.28 50614 197.578 4.54E-03 -1.57E-01 6.06E-02 -3.41E-02 1.71E-01
75 singlet -70.752618 6.30 50790 196.891 2.16E-03 -8.87E-02 7.54E-02 -2.07E-02 1.18E-01
76 singlet -70.751681 6.32 50996 196.097 5.24E-03 -1.70E-01 -6.00E-03 -6.96E-02 1.83E-01
77 singlet -70.751382 6.33 51061 195.845 2.30E-03 8.89E-03 -4.49E-02 1.13E-01 1.21E-01
78 singlet -70.750935 6.34 51159 195.469 6.75E-04 -1.02E-03 2.14E-02 6.23E-02 6.59E-02
79 singlet -70.750883 6.34 51171 195.426 7.36E-03 -2.74E-02 2.15E-01 -1.15E-02 2.17E-01
80 singlet -70.750106 6.37 51341 194.776 7.51E-03 4.36E-02 1.12E-01 1.82E-01 2.19E-01
81 singlet -70.749906 6.37 51385 194.610 2.13E-02 -6.77E-02 3.30E-01 1.52E-01 3.69E-01
82 singlet -70.749469 6.38 51481 194.247 8.33E-04 2.57E-02 4.33E-02 5.28E-02 7.30E-02
83 singlet -70.748218 6.42 51756 193.217 2.72E-03 -2.09E-02 -9.10E-02 -9.28E-02 1.31E-01
84 singlet -70.748160 6.42 51769 193.169 3.30E-02 -1.08E-01 4.25E-01 1.29E-01 4.58E-01
85 singlet -70.747143 6.45 51992 192.341 1.79E-02 3.77E-02 -2.91E-01 -1.65E-01 3.37E-01
86 singlet -70.746977 6.45 52028 192.206 1.30E-02 -5.51E-02 -2.82E-02 2.80E-01 2.87E-01
87 singlet -70.746518 6.46 52129 191.834 1.53E-02 -6.08E-02 2.40E-01 1.88E-01 3.11E-01
88 singlet -70.746480 6.46 52137 191.803 3.27E-03 -8.11E-02 -1.01E-01 -6.06E-02 1.43E-01
89 singlet -70.746234 6.47 52191 191.606 3.82E-03 -7.64E-02 -1.32E-01 2.91E-02 1.55E-01
90 singlet -70.746206 6.47 52197 191.583 3.34E-02 -1.40E-02 -3.79E-01 -2.58E-01 4.59E-01
91 singlet -70.745883 6.48 52268 191.323 4.29E-02 5.16E-02 3.14E-01 4.11E-01 5.19E-01
92 singlet -70.744635 6.51 52542 190.326 7.47E-02 2.51E-01 -5.29E-01 -3.52E-01 6.84E-01
93 singlet -70.743617 6.54 52766 189.520 1.67E-02 3.19E-01 3.17E-02 3.74E-02 3.23E-01
94 singlet -70.743347 6.55 52825 189.307 4.37E-02 4.08E-02 -3.75E-01 -3.60E-01 5.22E-01
95 singlet -70.742403 6.58 53032 188.568 3.32E-02 2.57E-02 -4.07E-01 -2.00E-01 4.54E-01
96 singlet -70.741638 6.60 53200 187.972 4.31E-01 -1.24E-01 1.60 -2.84E-01 1.63
97 singlet -70.741437 6.60 53244 187.817 7.50E-02 -5.77E-02 -6.70E-01 -1.06E-01 6.81E-01
98 singlet -70.741184 6.61 53300 187.621 1.35E-02 1.80E-01 -2.18E-01 5.70E-02 2.89E-01
99 singlet -70.740555 6.63 53438 187.136 3.79E-02 1.52E-01 -1.33E-01 -4.39E-01 4.83E-01
100 singlet -70.740156 6.64 53525 186.830 7.23E-02 -1.97E-01 -2.48E-01 5.86E-01 6.66E-01
101 singlet -70.739692 6.65 53627 186.475 2.89E-02 -6.76E-02 3.73E-01 1.81E-01 4.21E-01
102 singlet -70.739188 6.66 53738 186.091 1.01E-02 -8.42E-03 7.75E-02 2.37E-01 2.49E-01
103 singlet -70.739056 6.67 53766 185.992 3.56E-02 -3.01E-01 -2.93E-01 2.02E-01 4.67E-01
104 singlet -70.738794 6.67 53824 185.793 3.88E-02 -1.19E-01 4.72E-01 1.29E-02 4.87E-01
105 singlet -70.738381 6.68 53915 185.480 1.08E-01 1.22E-01 -8.04E-01 -5.24E-02 8.15E-01
106 singlet -70.738224 6.69 53949 185.362 4.55E-02 4.91E-01 -5.13E-03 -1.90E-01 5.27E-01
107 singlet -70.737673 6.70 54070 184.947 1.22E-01 -3.36E-01 -6.54E-01 4.53E-01 8.64E-01
108 singlet -70.737198 6.72 54174 184.591 1.06E-02 4.30E-02 1.33E-01 2.12E-01 2.54E-01
109 singlet -70.737042 6.72 54209 184.475 8.10E-02 6.52E-02 6.65E-01 -2.12E-01 7.01E-01
110 singlet -70.736372 6.74 54356 183.976 2.44E-03 -1.12E-01 -2.38E-02 4.00E-02 1.21E-01
111 singlet -70.736039 6.75 54429 183.729 2.61E-02 2.71E-01 2.08E-01 2.01E-01 3.97E-01
112 singlet -70.735803 6.75 54480 183.554 1.78E-02 -2.72E-01 -7.53E-02 -1.67E-01 3.28E-01
113 singlet -70.735185 6.77 54616 183.098 5.12E-03 4.82E-02 -1.59E-01 5.50E-02 1.75E-01
114 singlet -70.734974 6.78 54662 182.943 2.33E-02 -3.94E-02 3.72E-01 -1.56E-02 3.74E-01
115 singlet -70.734798 6.78 54701 182.813 9.16E-03 2.27E-01 -2.52E-02 -5.45E-02 2.34E-01
116 singlet -70.734616 6.79 54741 182.680 6.58E-02 5.17E-01 -3.52E-01 6.29E-02 6.29E-01
117 singlet -70.733994 6.80 54878 182.226 7.67E-03 1.03E-01 -1.72E-01 -7.56E-02 2.14E-01
118 singlet -70.733737 6.81 54934 182.039 9.27E-03 9.65E-02 -1.80E-01 1.17E-01 2.35E-01
119 singlet -70.733502 6.82 54986 181.868 1.32E-02 2.14E-01 -1.27E-01 1.30E-01 2.81E-01
120 singlet -70.733346 6.82 55020 181.755 4.12E-02 6.57E-02 -3.42E-01 3.53E-01 4.96E-01
121 singlet -70.733051 6.83 55084 181.541 3.68E-03 -1.42E-01 -3.42E-02 -2.25E-02 1.48E-01
122 singlet -70.732932 6.83 55111 181.455 2.56E-03 -3.86E-03 1.11E-01 5.39E-02 1.23E-01
123 singlet -70.732899 6.83 55118 181.431 1.40E-02 7.90E-02 1.84E-01 -2.08E-01 2.89E-01
124 singlet -70.732755 6.84 55149 181.328 2.88E-03 1.71E-02 1.29E-01 4.74E-03 1.31E-01
125 singlet -70.732456 6.85 55215 181.112 2.68E-02 -2.45E-01 3.16E-01 1.17E-02 4.00E-01
126 singlet -70.732083 6.86 55297 180.844 1.89E-03 -3.77E-02 -9.73E-02 1.93E-02 1.06E-01
127 singlet -70.731970 6.86 55322 180.763 2.65E-02 -4.03E-02 1.41E-01 -3.69E-01 3.97E-01
128 singlet -70.731635 6.87 55395 180.522 3.33E-02 1.40E-01 4.16E-01 -6.87E-02 4.45E-01
129 singlet -70.731280 6.88 55473 180.269 8.72E-03 -2.05E-01 8.44E-02 -5.00E-02 2.27E-01
130 singlet -70.730980 6.89 55539 180.056 1.24E-02 -2.60E-01 6.32E-02 -3.96E-02 2.71E-01
131 singlet -70.730967 6.89 55542 180.046 1.58E-03 -5.73E-02 -1.17E-02 7.71E-02 9.67E-02
132 singlet -70.730709 6.89 55598 179.863 1.64E-01 4.36E-01 -6.10E-01 6.39E-01 9.86E-01
133 singlet -70.730395 6.90 55667 179.640 1.80E-01 4.15E-01 -7.60E-01 5.64E-01 1.03
134 singlet -70.730012 6.91 55751 179.369 3.26E-02 -1.51E-01 3.65E-01 -1.89E-01 4.39E-01
135 singlet -70.729679 6.92 55825 179.135 1.82E-02 -1.38E-01 2.53E-01 -1.54E-01 3.27E-01
136 singlet -70.729482 6.93 55868 178.996 1.99E-02 6.80E-02 -3.27E-01 7.46E-02 3.43E-01
137 singlet -70.728543 6.95 56074 178.338 1.81E-01 1.91E-01 -9.53E-01 3.43E-01 1.03
138 singlet -70.728173 6.96 56155 178.080 2.59E-02 -8.41E-02 3.11E-01 -2.18E-01 3.89E-01
139 singlet -70.727913 6.97 56212 177.900 6.34E-03 9.34E-02 -1.68E-01 -1.08E-02 1.92E-01
140 singlet -70.727548 6.98 56292 177.646 5.87E-03 1.29E-01 -1.31E-01 -1.41E-02 1.85E-01
141 singlet -70.727286 6.99 56350 177.465 3.63E-03 1.20E-01 -4.17E-03 -8.16E-02 1.45E-01
142 singlet -70.726218 7.02 56584 176.729 4.62E-03 2.58E-02 -1.61E-01 -1.40E-02 1.64E-01
143 singlet -70.725240 7.04 56799 176.062 1.79E-02 1.11E-01 2.01E-02 -3.01E-01 3.22E-01
144 singlet -70.724670 7.06 56924 175.675 1.44E-02 -3.90E-02 -1.79E-01 2.22E-01 2.88E-01
145 singlet -70.723890 7.08 57095 175.148 1.96E-02 1.80E-01 -2.80E-01 5.03E-02 3.36E-01
146 singlet -70.723096 7.10 57269 174.616 1.22E-02 -7.70E-02 2.50E-01 4.15E-02 2.65E-01
147 singlet -70.722747 7.11 57346 174.382 5.45E-02 -5.22E-01 -2.00E-01 -1.39E-02 5.59E-01
148 singlet -70.722650 7.11 57367 174.317 5.25E-02 4.95E-01 2.27E-01 6.11E-02 5.49E-01
149 singlet -70.722176 7.13 57471 174.002 7.71E-03 -1.91E-02 -2.06E-01 -3.25E-02 2.10E-01
150 singlet -70.721956 7.13 57519 173.856 7.71E-03 7.58E-02 -1.66E-01 1.03E-01 2.10E-01
151 singlet -70.721846 7.13 57544 173.783 3.00E-03 -4.42E-02 -1.01E-01 6.99E-02 1.31E-01
152 singlet -70.721319 7.15 57659 173.435 4.02E-02 -4.63E-01 7.50E-04 -1.24E-01 4.79E-01
153 singlet -70.721106 7.15 57706 173.294 2.69E-02 3.57E-01 1.61E-01 -8.41E-03 3.91E-01
154 singlet -70.720501 7.17 57839 172.896 1.77E-02 1.84E-01 2.33E-01 1.11E-01 3.18E-01
155 singlet -70.720200 7.18 57905 172.698 9.82E-03 -5.46E-02 3.98E-02 2.26E-01 2.36E-01
156 singlet -70.719926 7.19 57965 172.519 9.39E-03 -2.15E-01 6.79E-02 -5.01E-02 2.31E-01
157 singlet -70.719681 7.19 58019 172.359 2.82E-02 3.52E-01 -5.31E-02 -1.82E-01 4.00E-01
158 singlet -70.719137 7.21 58138 172.006 2.46E-03 5.49E-02 -9.81E-02 -3.61E-02 1.18E-01
159 singlet -70.719061 7.21 58155 171.956 9.77E-03 1.09E-01 6.05E-02 1.99E-01 2.35E-01
160 singlet -70.718891 7.21 58192 171.846 6.79E-03 -1.13E-03 1.18E-01 1.56E-01 1.96E-01
161 singlet -70.718727 7.22 58228 171.740 3.82E-02 7.81E-02 -7.68E-02 4.52E-01 4.65E-01
162 singlet -70.718587 7.22 58259 171.650 3.47E-03 -6.51E-02 -1.20E-01 -2.77E-02 1.40E-01
163 singlet -70.718234 7.23 58336 171.421 1.73E-03 7.34E-03 -4.16E-02 -8.94E-02 9.89E-02
164 singlet -70.717995 7.24 58389 171.267 1.17E-02 1.33E-01 -5.56E-02 2.13E-01 2.57E-01
165 singlet -70.717753 7.25 58442 171.111 6.75E-03 -4.29E-02 4.67E-02 -1.84E-01 1.95E-01
166 singlet -70.717618 7.25 58472 171.025 5.21E-03 -1.11E-01 -1.19E-01 -5.01E-02 1.71E-01
167 singlet -70.717367 7.26 58527 170.864 4.13E-03 -1.38E-01 -6.33E-02 5.87E-03 1.52E-01
168 singlet -70.717196 7.26 58564 170.755 7.05E-03 -1.91E-01 1.36E-02 -5.29E-02 1.99E-01
169 singlet -70.717121 7.26 58581 170.707 2.58E-03 -6.00E-02 -4.21E-02 -9.56E-02 1.20E-01
170 singlet -70.716829 7.27 58645 170.520 1.76E-03 -6.98E-02 -6.90E-02 -1.57E-02 9.94E-02
171 singlet -70.716588 7.28 58698 170.366 3.00E-02 -2.57E-01 1.98E-01 -2.50E-01 4.10E-01
172 singlet -70.716228 7.29 58777 170.137 2.35E-02 -3.03E-01 1.35E-01 -1.46E-01 3.63E-01
173 singlet -70.716086 7.29 58808 170.047 8.64E-03 -1.45E-01 -1.39E-01 -8.82E-02 2.19E-01
174 singlet -70.715867 7.30 58856 169.908 2.87E-03 -1.25E-01 1.77E-02 9.91E-03 1.26E-01
175 singlet -70.715505 7.31 58935 169.679 3.10E-02 3.88E-01 -7.26E-02 -1.30E-01 4.16E-01
176 singlet -70.715116 7.32 59021 169.434 8.01E-03 7.68E-02 -3.42E-02 -1.93E-01 2.11E-01
177 singlet -70.714882 7.32 59072 169.287 8.13E-03 -1.94E-01 1.85E-02 8.43E-02 2.12E-01
178 singlet -70.714667 7.33 59119 169.151 4.02E-02 -4.18E-01 -4.72E-02 -2.16E-01 4.73E-01
179 singlet -70.713989 7.35 59268 168.727 2.59E-03 1.07E-01 5.24E-02 -2.63E-03 1.20E-01
180 singlet -70.713739 7.36 59323 168.571 1.15E-02 -1.79E-01 1.66E-01 -6.19E-02 2.52E-01
181 singlet -70.713300 7.37 59419 168.297 7.89E-03 -1.87E-01 9.31E-02 -1.53E-03 2.09E-01
182 singlet -70.713168 7.37 59448 168.215 8.66E-03 1.20E-01 -1.82E-01 1.31E-02 2.19E-01
183 singlet -70.712299 7.39 59639 167.677 4.12E-03 1.11E-01 -5.96E-02 8.22E-02 1.50E-01
184 singlet -70.712006 7.40 59703 167.497 4.64E-03 -2.52E-02 -1.42E-01 -6.75E-02 1.60E-01
185 singlet -70.711866 7.41 59734 167.411 9.20E-03 2.20E-01 -4.41E-02 9.03E-03 2.25E-01
186 singlet -70.711588 7.41 59795 167.239 1.81E-03 -4.27E-02 -5.41E-02 -7.24E-02 1.00E-01
187 singlet -70.711020 7.43 59920 166.892 1.36E-03 7.43E-02 2.44E-02 3.72E-02 8.66E-02
188 singlet -70.710760 7.44 59977 166.733 8.71E-03 2.15E-01 3.50E-02 -1.04E-02 2.18E-01
189 singlet -70.710263 7.45 60086 166.431 3.65E-03 -5.01E-02 1.26E-01 -3.96E-02 1.41E-01
190 singlet -70.710024 7.46 60138 166.285 3.35E-03 -4.74E-02 1.24E-01 -2.61E-02 1.35E-01
191 singlet -70.709291 7.48 60299 165.842 8.70E-03 -2.17E-01 1.26E-02 1.29E-02 2.18E-01
192 singlet -70.709133 7.48 60334 165.746 1.53E-02 2.07E-01 1.48E-01 1.36E-01 2.89E-01
193 singlet -70.708774 7.49 60413 165.530 1.06E-03 -7.96E-03 -7.52E-02 8.26E-03 7.61E-02
194 singlet -70.708690 7.49 60431 165.480 2.58E-02 3.49E-01 1.28E-01 4.90E-02 3.75E-01
195 singlet -70.708338 7.50 60508 165.268 1.03E-02 -1.89E-01 1.30E-01 -5.61E-02 2.37E-01
196 singlet -70.708258 7.50 60526 165.220 1.94E-03 7.41E-02 5.14E-02 -4.94E-02 1.02E-01
197 singlet -70.707918 7.51 60601 165.017 1.86E-02 -2.93E-01 -8.91E-02 8.43E-02 3.18E-01
198 singlet -70.707876 7.51 60610 164.992 3.25E-03 8.92E-02 -9.58E-02 -2.26E-02 1.32E-01
199 singlet -70.707535 7.52 60685 164.788 7.89E-02 -6.25E-01 -1.80E-01 6.72E-02 6.54E-01
200 singlet -70.707356 7.53 60724 164.681 1.33E-02 4.02E-02 -2.65E-01 -1.64E-02 2.68E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.13Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 104a -1.1119 12.43
99a -6.6781 105a -0.9158 9.45
99a -6.6781 106a -0.8447 24.56
99a -6.6781 107a -0.6434 1.4
100a -6.6568 104a -1.1119 28.3
100a -6.6568 105a -0.9158 12.63
100a -6.6568 106a -0.8447 5.04
102a -6.2542 104a -1.1119 2.18

2 singlet∆E (eV): 4.14Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 104a -1.1119 27.93
99a -6.6781 105a -0.9158 5.82
99a -6.6781 106a -0.8447 10.56
100a -6.6568 104a -1.1119 14.92
100a -6.6568 105a -0.9158 1.14
100a -6.6568 106a -0.8447 32.79
100a -6.6568 107a -0.6434 1.41
103a -6.0450 104a -1.1119 2.06

3 singlet∆E (eV): 4.18Osc. strength : 3.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 104a -1.1119 1.21
100a -6.6568 106a -0.8447 1.19
103a -6.0450 104a -1.1119 93.68

4 singlet∆E (eV): 4.37Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0450 105a -0.9158 94.47
103a -6.0450 106a -0.8447 1.83

5 singlet∆E (eV): 4.49Osc. strength : 4.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6568 104a -1.1119 1.01
101a -6.5748 104a -1.1119 1.22
102a -6.2542 104a -1.1119 84.64
103a -6.0450 106a -0.8447 6.76
103a -6.0450 107a -0.6434 1.14

6 singlet∆E (eV): 4.51Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2542 104a -1.1119 1.63
102a -6.2542 105a -0.9158 3.13
103a -6.0450 105a -0.9158 1.11
103a -6.0450 106a -0.8447 51.72
103a -6.0450 107a -0.6434 37.98

7 singlet∆E (eV): 4.57Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2542 104a -1.1119 5.94
102a -6.2542 105a -0.9158 4.07
103a -6.0450 106a -0.8447 30.17
103a -6.0450 107a -0.6434 55.15

8 singlet∆E (eV): 4.72Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5748 104a -1.1119 12.07
102a -6.2542 105a -0.9158 28.78
102a -6.2542 106a -0.8447 37.62
102a -6.2542 107a -0.6434 12.37
102a -6.2542 109a -0.2176 1.34
103a -6.0450 106a -0.8447 2.46

9 singlet∆E (eV): 4.73Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5748 104a -1.1119 20.83
102a -6.2542 105a -0.9158 23.87
102a -6.2542 106a -0.8447 25.15
102a -6.2542 107a -0.6434 21.06
102a -6.2542 109a -0.2176 1.91
103a -6.0450 106a -0.8447 1.52

10 singlet∆E (eV): 4.82Osc. strength : 6.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2542 106a -0.8447 30.15
102a -6.2542 107a -0.6434 57.69
102a -6.2542 108a -0.3335 1.51
102a -6.2542 109a -0.2176 2.18

11 singlet∆E (eV): 4.85Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 104a -1.1119 7.64
96a -7.3354 105a -0.9158 9.92
101a -6.5748 104a -1.1119 32.82
101a -6.5748 105a -0.9158 3.44
101a -6.5748 109a -0.2176 2.01
102a -6.2542 105a -0.9158 4.12
102a -6.2542 107a -0.6434 1.05
102a -6.2542 108a -0.3335 1.98
102a -6.2542 109a -0.2176 31.2

12 singlet∆E (eV): 4.90Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 1.25
93a -8.2774 106a -0.8447 1.76
97a -7.3320 107a -0.6434 3.38
101a -6.5748 107a -0.6434 4.03
103a -6.0450 108a -0.3335 81.92

13 singlet∆E (eV): 4.98Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 105a -0.9158 2.23
101a -6.5748 104a -1.1119 3.97
101a -6.5748 105a -0.9158 85.7
102a -6.2542 105a -0.9158 1.29

14 singlet∆E (eV): 5.02Osc. strength : 8.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.0939 108a -0.3335 1.8
101a -6.5748 106a -0.8447 53.53
101a -6.5748 107a -0.6434 31.84
102a -6.2542 106a -0.8447 1.27
102a -6.2542 108a -0.3335 1.45
103a -6.0450 108a -0.3335 1.18

15 singlet∆E (eV): 5.04Osc. strength : 2.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 104a -1.1119 6
96a -7.3354 105a -0.9158 8.3
97a -7.3320 104a -1.1119 1.98
101a -6.5748 104a -1.1119 19.86
101a -6.5748 105a -0.9158 2.66
101a -6.5748 109a -0.2176 1.07
102a -6.2542 104a -1.1119 2.51
102a -6.2542 105a -0.9158 27.42
102a -6.2542 106a -0.8447 1.35
102a -6.2542 108a -0.3335 3.58

16 singlet∆E (eV): 5.08Osc. strength : 5.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 106a -0.8447 1.13
99a -6.6781 107a -0.6434 10.14
100a -6.6568 108a -0.3335 3.62
101a -6.5748 106a -0.8447 15.86
101a -6.5748 107a -0.6434 10.98
102a -6.2542 107a -0.6434 1.2
102a -6.2542 108a -0.3335 43.55
102a -6.2542 109a -0.2176 1.79
103a -6.0450 110a -0.1286 1.8

17 singlet∆E (eV): 5.11Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 107a -0.6434 2.71
101a -6.5748 106a -0.8447 4.8
101a -6.5748 107a -0.6434 23.57
101a -6.5748 108a -0.3335 1.09
101a -6.5748 111a 0.0866 1.56
102a -6.2542 107a -0.6434 1.33
102a -6.2542 108a -0.3335 14.93
103a -6.0450 108a -0.3335 1.92
103a -6.0450 110a -0.1286 39.21

18 singlet∆E (eV): 5.12Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6568 107a -0.6434 1.6
101a -6.5748 106a -0.8447 14.64
101a -6.5748 107a -0.6434 17.03
101a -6.5748 111a 0.0866 1.98
102a -6.2542 108a -0.3335 5.56
103a -6.0450 108a -0.3335 1.84
103a -6.0450 110a -0.1286 46.64

19 singlet∆E (eV): 5.14Osc. strength : 5.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 108a -0.3335 16.87
100a -6.6568 106a -0.8447 3.74
100a -6.6568 107a -0.6434 65.28
101a -6.5748 107a -0.6434 3.48
101a -6.5748 108a -0.3335 1.08
102a -6.2542 107a -0.6434 1.16

20 singlet∆E (eV): 5.17Osc. strength : 9.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 104a -1.1119 5.71
99a -6.6781 105a -0.9158 2.92
99a -6.6781 107a -0.6434 41.19
100a -6.6568 104a -1.1119 5.84
100a -6.6568 105a -0.9158 5.73
100a -6.6568 106a -0.8447 1.31
100a -6.6568 107a -0.6434 2.25
100a -6.6568 108a -0.3335 14.95
102a -6.2542 108a -0.3335 13.52
102a -6.2542 109a -0.2176 1

21 singlet∆E (eV): 5.18Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 104a -1.1119 12.77
99a -6.6781 105a -0.9158 10.26
99a -6.6781 106a -0.8447 12.06
99a -6.6781 107a -0.6434 12.07
100a -6.6568 104a -1.1119 24.47
100a -6.6568 105a -0.9158 17.22
100a -6.6568 106a -0.8447 1.14
100a -6.6568 108a -0.3335 3.49
102a -6.2542 108a -0.3335 2.92

22 singlet∆E (eV): 5.22Osc. strength : 5.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 104a -1.1119 34.25
99a -6.6781 105a -0.9158 11.51
99a -6.6781 106a -0.8447 7.28
100a -6.6568 104a -1.1119 18.02
100a -6.6568 105a -0.9158 5.57
100a -6.6568 106a -0.8447 20.71

23 singlet∆E (eV): 5.29Osc. strength : 9.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.0450 108a -0.3335 1.15
103a -6.0450 109a -0.2176 94.67
103a -6.0450 111a 0.0866 1.45

24 singlet∆E (eV): 5.31Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.0939 104a -1.1119 4.33
101a -6.5748 108a -0.3335 1.16
101a -6.5748 110a -0.1286 12.31
102a -6.2542 110a -0.1286 15.79
103a -6.0450 109a -0.2176 1.97
103a -6.0450 111a 0.0866 57.56

25 singlet∆E (eV): 5.32Osc. strength : 2.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 106a -0.8447 6.49
98a -7.0939 104a -1.1119 72.74
98a -7.0939 105a -0.9158 3.49
99a -6.6781 106a -0.8447 1.07
101a -6.5748 106a -0.8447 1.75
103a -6.0450 111a 0.0866 3.21

26 singlet∆E (eV): 5.32Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.0939 107a -0.6434 1.91
99a -6.6781 105a -0.9158 21.39
99a -6.6781 106a -0.8447 11.49
99a -6.6781 107a -0.6434 1.38
100a -6.6568 104a -1.1119 1.84
100a -6.6568 105a -0.9158 39.27
100a -6.6568 106a -0.8447 5.3
101a -6.5748 108a -0.3335 11.38
102a -6.2542 108a -0.3335 1.11

27 singlet∆E (eV): 5.33Osc. strength : 8.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.0939 106a -0.8447 1.05
98a -7.0939 107a -0.6434 9.22
99a -6.6781 105a -0.9158 5.6
99a -6.6781 106a -0.8447 2.51
99a -6.6781 108a -0.3335 1.33
100a -6.6568 105a -0.9158 6.27
100a -6.6568 106a -0.8447 1.3
101a -6.5748 108a -0.3335 60.29
101a -6.5748 109a -0.2176 1.03
102a -6.2542 108a -0.3335 4.18

28 singlet∆E (eV): 5.34Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.0939 104a -1.1119 3.06
99a -6.6781 104a -1.1119 1.98
99a -6.6781 105a -0.9158 28
99a -6.6781 106a -0.8447 26.44
100a -6.6568 104a -1.1119 1.84
100a -6.6568 105a -0.9158 8.03
100a -6.6568 106a -0.8447 24.74
100a -6.6568 107a -0.6434 1

29 singlet∆E (eV): 5.45Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 104a -1.1119 11.54
97a -7.3320 105a -0.9158 1.03
98a -7.0939 106a -0.8447 8.27
101a -6.5748 110a -0.1286 2.65
102a -6.2542 110a -0.1286 48.39
102a -6.2542 112a 0.1938 8.84
102a -6.2542 115a 0.6402 1.23
103a -6.0450 111a 0.0866 9.48

30 singlet∆E (eV): 5.46Osc. strength : 5.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 104a -1.1119 1.88
97a -7.3320 104a -1.1119 37.55
97a -7.3320 105a -0.9158 2.43
98a -7.0939 105a -0.9158 2.4
98a -7.0939 106a -0.8447 24.67
101a -6.5748 110a -0.1286 1.52
102a -6.2542 110a -0.1286 14.75
102a -6.2542 112a 0.1938 4.36
103a -6.0450 111a 0.0866 1.94

31 singlet∆E (eV): 5.58Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 104a -1.1119 2.88
97a -7.3320 105a -0.9158 1.63
97a -7.3320 106a -0.8447 2.58
98a -7.0939 104a -1.1119 7.93
98a -7.0939 105a -0.9158 78.17

32 singlet∆E (eV): 5.60Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 110a -0.1286 16.48
99a -6.6781 111a 0.0866 22.44
100a -6.6568 110a -0.1286 33.2
100a -6.6568 111a 0.0866 5.96
100a -6.6568 112a 0.1938 1.77
100a -6.6568 113a 0.3493 1.17
102a -6.2542 111a 0.0866 2.46
102a -6.2542 112a 0.1938 3.29

33 singlet∆E (eV): 5.61Osc. strength : 9.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 110a -0.1286 29.47
99a -6.6781 111a 0.0866 8.86
99a -6.6781 112a 0.1938 1.5
99a -6.6781 114a 0.5504 1.57
100a -6.6568 110a -0.1286 16.45
100a -6.6568 111a 0.0866 28.45
100a -6.6568 114a 0.5504 2.5
102a -6.2542 111a 0.0866 1.46

34 singlet∆E (eV): 5.65Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 104a -1.1119 1.98
102a -6.2542 111a 0.0866 1.31
103a -6.0450 112a 0.1938 27.16
103a -6.0450 113a 0.3493 58.47

35 singlet∆E (eV): 5.66Osc. strength : 9.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 104a -1.1119 1.23
97a -7.3320 104a -1.1119 35.06
97a -7.3320 105a -0.9158 6.21
98a -7.0939 106a -0.8447 46.25
101a -6.5748 104a -1.1119 2.13
103a -6.0450 112a 0.1938 1.6
103a -6.0450 113a 0.3493 1.71

36 singlet∆E (eV): 5.69Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 106a -0.8447 1.48
98a -7.0939 110a -0.1286 4.46
101a -6.5748 111a 0.0866 6.03
101a -6.5748 114a 0.5504 1.17
102a -6.2542 111a 0.0866 28.57
103a -6.0450 110a -0.1286 3.12
103a -6.0450 112a 0.1938 30.34
103a -6.0450 113a 0.3493 5.93
103a -6.0450 114a 0.5504 3.86
103a -6.0450 115a 0.6402 6.28

37 singlet∆E (eV): 5.71Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 107a -0.6434 1.56
98a -7.0939 107a -0.6434 3.42
99a -6.6781 107a -0.6434 19.86
99a -6.6781 108a -0.3335 7.8
100a -6.6568 107a -0.6434 5.76
100a -6.6568 108a -0.3335 52.51
101a -6.5748 108a -0.3335 1.91

38 singlet∆E (eV): 5.72Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 105a -0.9158 1.8
98a -7.0939 107a -0.6434 2.62
101a -6.5748 110a -0.1286 20.16
102a -6.2542 110a -0.1286 8.14
102a -6.2542 112a 0.1938 40.71
103a -6.0450 111a 0.0866 13.27
103a -6.0450 113a 0.3493 1.06

39 singlet∆E (eV): 5.73Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 105a -0.9158 15.54
97a -7.3320 108a -0.3335 1.95
98a -7.0939 107a -0.6434 48.78
99a -6.6781 107a -0.6434 2.52
99a -6.6781 108a -0.3335 1.27
100a -6.6568 108a -0.3335 8.4
101a -6.5748 108a -0.3335 6.89
101a -6.5748 110a -0.1286 1.09
102a -6.2542 112a 0.1938 2.51

40 singlet∆E (eV): 5.74Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 104a -1.1119 16.61
98a -7.0939 107a -0.6434 1.05
99a -6.6781 108a -0.3335 19.67
100a -6.6568 107a -0.6434 4.87
101a -6.5748 109a -0.2176 8.55
102a -6.2542 109a -0.2176 10.47
102a -6.2542 111a 0.0866 13.94
102a -6.2542 112a 0.1938 1.12
102a -6.2542 114a 0.5504 1.08
103a -6.0450 112a 0.1938 7.79

41 singlet∆E (eV): 5.74Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 104a -1.1119 25.66
99a -6.6781 108a -0.3335 12.68
100a -6.6568 107a -0.6434 3.18
100a -6.6568 108a -0.3335 1.58
101a -6.5748 109a -0.2176 11.35
102a -6.2542 109a -0.2176 14.69
102a -6.2542 111a 0.0866 10.19
103a -6.0450 112a 0.1938 3.4
103a -6.0450 113a 0.3493 5.35

42 singlet∆E (eV): 5.75Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 105a -0.9158 1.39
98a -7.0939 107a -0.6434 1.76
99a -6.6781 107a -0.6434 1.89
99a -6.6781 108a -0.3335 33.98
99a -6.6781 110a -0.1286 1.01
100a -6.6568 107a -0.6434 8.06
100a -6.6568 108a -0.3335 3.41
102a -6.2542 111a 0.0866 21.18
102a -6.2542 114a 0.5504 1.78
103a -6.0450 112a 0.1938 7.94

43 singlet∆E (eV): 5.79Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 105a -0.9158 1.24
97a -7.3320 105a -0.9158 50.07
97a -7.3320 106a -0.8447 9.96
98a -7.0939 104a -1.1119 1.04
98a -7.0939 105a -0.9158 4.19
98a -7.0939 106a -0.8447 5.38
98a -7.0939 107a -0.6434 13.43
101a -6.5748 105a -0.9158 1.81
101a -6.5748 108a -0.3335 1.43

44 singlet∆E (eV): 5.82Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 104a -1.1119 20.97
96a -7.3354 105a -0.9158 10.87
96a -7.3354 106a -0.8447 1.15
97a -7.3320 104a -1.1119 1.67
97a -7.3320 105a -0.9158 3.17
97a -7.3320 106a -0.8447 22.99
98a -7.0939 104a -1.1119 1.27
98a -7.0939 105a -0.9158 1.28
98a -7.0939 106a -0.8447 1.03
101a -6.5748 109a -0.2176 25.79

45 singlet∆E (eV): 5.82Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 104a -1.1119 5.02
96a -7.3354 105a -0.9158 4.58
96a -7.3354 106a -0.8447 1.24
97a -7.3320 105a -0.9158 2.9
97a -7.3320 106a -0.8447 38.17
98a -7.0939 104a -1.1119 1.74
98a -7.0939 105a -0.9158 1.92
98a -7.0939 106a -0.8447 1.27
98a -7.0939 107a -0.6434 1.93
101a -6.5748 109a -0.2176 5.39

46 singlet∆E (eV): 5.83Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 104a -1.1119 6.77
96a -7.3354 105a -0.9158 8.02
97a -7.3320 105a -0.9158 2.46
97a -7.3320 106a -0.8447 6.44
98a -7.0939 106a -0.8447 1.11
98a -7.0939 107a -0.6434 1.18
101a -6.5748 109a -0.2176 6.68
101a -6.5748 110a -0.1286 32.67
101a -6.5748 112a 0.1938 1.89
102a -6.2542 110a -0.1286 2.06

47 singlet∆E (eV): 5.86Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 107a -0.6434 1.85
92a -8.4637 107a -0.6434 1.28
94a -8.1351 104a -1.1119 4.09
94a -8.1351 108a -0.3335 4.87
95a -8.0835 104a -1.1119 4.83
95a -8.0835 105a -0.9158 1.18
95a -8.0835 107a -0.6434 20.49
95a -8.0835 108a -0.3335 4.75
98a -7.0939 110a -0.1286 3.57
101a -6.5748 111a 0.0866 13.18

48 singlet∆E (eV): 5.87Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 107a -0.6434 1.55
92a -8.4637 107a -0.6434 1.22
94a -8.1351 104a -1.1119 3
94a -8.1351 108a -0.3335 3.63
95a -8.0835 104a -1.1119 5.26
95a -8.0835 105a -0.9158 1.48
95a -8.0835 107a -0.6434 18.44
95a -8.0835 108a -0.3335 4.73
98a -7.0939 110a -0.1286 4.74
101a -6.5748 111a 0.0866 16.74

49 singlet∆E (eV): 5.87Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 108a -0.3335 1.32
94a -8.1351 104a -1.1119 12.15
94a -8.1351 105a -0.9158 1.33
94a -8.1351 106a -0.8447 1.71
94a -8.1351 107a -0.6434 42.34
94a -8.1351 108a -0.3335 13.47
95a -8.0835 104a -1.1119 3.39
95a -8.0835 108a -0.3335 4.79
97a -7.3320 107a -0.6434 1.5
98a -7.0939 107a -0.6434 2.58

50 singlet∆E (eV): 5.93Osc. strength : 6.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 105a -0.9158 14.09
97a -7.3320 105a -0.9158 1.17
97a -7.3320 107a -0.6434 4.25
100a -6.6568 109a -0.2176 1.34
101a -6.5748 109a -0.2176 11.43
101a -6.5748 111a 0.0866 1.53
101a -6.5748 112a 0.1938 1.11
101a -6.5748 113a 0.3493 1.28
102a -6.2542 109a -0.2176 2.47
102a -6.2542 113a 0.3493 36.74

51 singlet∆E (eV): 5.95Osc. strength : 1.91E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 106a -0.8447 1.71
95a -8.0835 104a -1.1119 1.12
96a -7.3354 105a -0.9158 20.32
97a -7.3320 105a -0.9158 1.23
97a -7.3320 107a -0.6434 16.74
98a -7.0939 108a -0.3335 1.62
99a -6.6781 109a -0.2176 1.63
100a -6.6568 109a -0.2176 3.08
101a -6.5748 109a -0.2176 16.05
101a -6.5748 111a 0.0866 1.49

52 singlet∆E (eV): 5.96Osc. strength : 5.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 106a -0.8447 1.92
95a -8.0835 104a -1.1119 1.71
96a -7.3354 105a -0.9158 4.06
97a -7.3320 107a -0.6434 18.41
97a -7.3320 110a -0.1286 1.97
98a -7.0939 108a -0.3335 1.63
98a -7.0939 111a 0.0866 1.78
100a -6.6568 109a -0.2176 1.03
101a -6.5748 109a -0.2176 2.09
101a -6.5748 110a -0.1286 1.79

53 singlet∆E (eV): 5.98Osc. strength : 5.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 1.46
93a -8.2774 106a -0.8447 3.39
94a -8.1351 104a -1.1119 1.21
95a -8.0835 104a -1.1119 3.65
97a -7.3320 107a -0.6434 19.63
97a -7.3320 110a -0.1286 1.28
98a -7.0939 111a 0.0866 1.01
101a -6.5748 111a 0.0866 8.28
101a -6.5748 112a 0.1938 4.43
101a -6.5748 115a 0.6402 1.06

54 singlet∆E (eV): 6.02Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 105a -0.9158 1.39
96a -7.3354 106a -0.8447 61.04
96a -7.3354 107a -0.6434 2.19
97a -7.3320 106a -0.8447 2.24
99a -6.6781 109a -0.2176 10.97
100a -6.6568 109a -0.2176 19.67

55 singlet∆E (eV): 6.03Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 105a -0.9158 2.46
96a -7.3354 106a -0.8447 27.52
96a -7.3354 107a -0.6434 1.14
99a -6.6781 109a -0.2176 16.66
100a -6.6568 109a -0.2176 33.25
101a -6.5748 113a 0.3493 1.99
102a -6.2542 113a 0.3493 1.53
103a -6.0450 116a 0.6985 4.21
103a -6.0450 117a 0.7595 2.24

56 singlet∆E (eV): 6.05Osc. strength : 7.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 104a -1.1119 1.28
94a -8.1351 106a -0.8447 2.31
95a -8.0835 104a -1.1119 2.09
96a -7.3354 105a -0.9158 2.4
96a -7.3354 106a -0.8447 1.61
97a -7.3320 110a -0.1286 1.63
98a -7.0939 111a 0.0866 2.27
99a -6.6781 109a -0.2176 1.54
100a -6.6568 109a -0.2176 6.11
101a -6.5748 109a -0.2176 1.49

57 singlet∆E (eV): 6.06Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 3.61
93a -8.2774 106a -0.8447 1.01
94a -8.1351 106a -0.8447 6.16
94a -8.1351 107a -0.6434 3.32
95a -8.0835 104a -1.1119 36.55
95a -8.0835 105a -0.9158 3.72
95a -8.0835 106a -0.8447 12
95a -8.0835 107a -0.6434 8.02
95a -8.0835 108a -0.3335 4.93
97a -7.3320 107a -0.6434 5.45

58 singlet∆E (eV): 6.06Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 104a -1.1119 38.72
94a -8.1351 105a -0.9158 2.48
94a -8.1351 106a -0.8447 21.41
94a -8.1351 107a -0.6434 7.03
94a -8.1351 108a -0.3335 7.66
95a -8.0835 106a -0.8447 4.53
95a -8.0835 107a -0.6434 3.06
97a -7.3320 107a -0.6434 2.44
99a -6.6781 109a -0.2176 1.32
103a -6.0450 117a 0.7595 1.16

59 singlet∆E (eV): 6.08Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 109a -0.2176 63.43
100a -6.6568 109a -0.2176 32.98

60 singlet∆E (eV): 6.09Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5748 111a 0.0866 12.62
101a -6.5748 112a 0.1938 1.05
101a -6.5748 114a 0.5504 1.15
103a -6.0450 110a -0.1286 2.73
103a -6.0450 112a 0.1938 3.42
103a -6.0450 115a 0.6402 58.84
103a -6.0450 117a 0.7595 1.72
103a -6.0450 118a 0.9074 1.17
103a -6.0450 119a 0.9837 6.19

61 singlet∆E (eV): 6.10Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 1.95
93a -8.2774 106a -0.8447 1.41
97a -7.3320 107a -0.6434 9.34
98a -7.0939 108a -0.3335 79.67
101a -6.5748 107a -0.6434 2.27

62 singlet∆E (eV): 6.14Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5748 111a 0.0866 5.55
101a -6.5748 116a 0.6985 1.22
101a -6.5748 118a 0.9074 2.2
102a -6.2542 111a 0.0866 1.06
102a -6.2542 114a 0.5504 8.94
102a -6.2542 118a 0.9074 1.61
103a -6.0450 112a 0.1938 3.29
103a -6.0450 113a 0.3493 1.01
103a -6.0450 115a 0.6402 2.18
103a -6.0450 116a 0.6985 15.55

63 singlet∆E (eV): 6.15Osc. strength : 9.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 106a -0.8447 3.32
96a -7.3354 107a -0.6434 90.63
97a -7.3320 107a -0.6434 3.57

64 singlet∆E (eV): 6.16Osc. strength : 5.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 110a -0.1286 5.16
98a -7.0939 111a 0.0866 6.17
98a -7.0939 118a 0.9074 1.05
101a -6.5748 116a 0.6985 2.31
101a -6.5748 117a 0.7595 2.5
101a -6.5748 118a 0.9074 1.98
101a -6.5748 120a 1.0065 1.04
101a -6.5748 121a 1.0262 1.43
102a -6.2542 114a 0.5504 2.68
102a -6.2542 115a 0.6402 2.25

65 singlet∆E (eV): 6.18Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 110a -0.1286 1.31
99a -6.6781 111a 0.0866 2.27
100a -6.6568 110a -0.1286 2.31
101a -6.5748 111a 0.0866 4.49
101a -6.5748 112a 0.1938 1.51
102a -6.2542 110a -0.1286 1.03
102a -6.2542 111a 0.0866 2.32
102a -6.2542 113a 0.3493 2.79
102a -6.2542 114a 0.5504 39.48
102a -6.2542 115a 0.6402 9.59

66 singlet∆E (eV): 6.19Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 106a -0.8447 1.68
93a -8.2774 104a -1.1119 10.84
93a -8.2774 105a -0.9158 1.54
97a -7.3320 108a -0.3335 15.51
98a -7.0939 107a -0.6434 1.11
99a -6.6781 110a -0.1286 1.87
99a -6.6781 111a 0.0866 15.45
99a -6.6781 114a 0.5504 1.44
99a -6.6781 118a 0.9074 1.52
100a -6.6568 110a -0.1286 23.96

67 singlet∆E (eV): 6.20Osc. strength : 7.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 110a -0.1286 16.9
99a -6.6781 116a 0.6985 1.37
100a -6.6568 111a 0.0866 10.8
101a -6.5748 112a 0.1938 2.43
102a -6.2542 111a 0.0866 1.83
102a -6.2542 114a 0.5504 3.18
102a -6.2542 115a 0.6402 42.01
102a -6.2542 117a 0.7595 1.17
103a -6.0450 114a 0.5504 2.01
103a -6.0450 119a 0.9837 1.28

68 singlet∆E (eV): 6.21Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 106a -0.8447 1.57
93a -8.2774 104a -1.1119 10.54
93a -8.2774 105a -0.9158 1.65
95a -8.0835 104a -1.1119 1.15
96a -7.3354 108a -0.3335 1.1
97a -7.3320 108a -0.3335 33.42
98a -7.0939 107a -0.6434 2.17
99a -6.6781 110a -0.1286 7.11
99a -6.6781 111a 0.0866 7.1
99a -6.6781 114a 0.5504 1.1

69 singlet∆E (eV): 6.21Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.0939 110a -0.1286 1.71
101a -6.5748 111a 0.0866 2.46
101a -6.5748 113a 0.3493 2.46
101a -6.5748 118a 0.9074 2.53
101a -6.5748 120a 1.0065 1.16
102a -6.2542 114a 0.5504 4.58
102a -6.2542 115a 0.6402 1.22
102a -6.2542 118a 0.9074 2.22
103a -6.0450 112a 0.1938 1.66
103a -6.0450 115a 0.6402 5.34

70 singlet∆E (eV): 6.22Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 108a -0.3335 2.69
98a -7.0939 110a -0.1286 1.58
99a -6.6781 110a -0.1286 14.92
99a -6.6781 111a 0.0866 9.89
99a -6.6781 113a 0.3493 1.44
99a -6.6781 116a 0.6985 2.33
100a -6.6568 110a -0.1286 4.53
100a -6.6568 111a 0.0866 14.57
100a -6.6568 116a 0.6985 1.78
101a -6.5748 112a 0.1938 1.06

71 singlet∆E (eV): 6.23Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 108a -0.3335 1.04
97a -7.3320 110a -0.1286 1.58
97a -7.3320 111a 0.0866 7.65
98a -7.0939 110a -0.1286 38.81
98a -7.0939 111a 0.0866 3.43
101a -6.5748 111a 0.0866 7.06
101a -6.5748 112a 0.1938 4.97
101a -6.5748 113a 0.3493 1.76
101a -6.5748 114a 0.5504 1.9
102a -6.2542 115a 0.6402 4.13

72 singlet∆E (eV): 6.25Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 110a -0.1286 19.58
98a -7.0939 110a -0.1286 4.38
98a -7.0939 111a 0.0866 16.44
98a -7.0939 118a 0.9074 1.4
101a -6.5748 113a 0.3493 4.57
101a -6.5748 119a 0.9837 1.18
101a -6.5748 120a 1.0065 2.57
101a -6.5748 121a 1.0262 1
102a -6.2542 115a 0.6402 1.48
103a -6.0450 114a 0.5504 1.56

73 singlet∆E (eV): 6.27Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 104a -1.1119 2.88
95a -8.0835 104a -1.1119 7.18
95a -8.0835 105a -0.9158 29.22
96a -7.3354 109a -0.2176 1.53
98a -7.0939 110a -0.1286 3.28
101a -6.5748 112a 0.1938 27.89
101a -6.5748 113a 0.3493 2.42
101a -6.5748 115a 0.6402 1.33
102a -6.2542 115a 0.6402 4.23
103a -6.0450 114a 0.5504 2.07

74 singlet∆E (eV): 6.28Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 104a -1.1119 1.94
95a -8.0835 104a -1.1119 7.52
95a -8.0835 105a -0.9158 29.93
95a -8.0835 106a -0.8447 1.05
96a -7.3354 109a -0.2176 2.06
98a -7.0939 110a -0.1286 4.78
101a -6.5748 111a 0.0866 1.4
101a -6.5748 112a 0.1938 28.06
101a -6.5748 113a 0.3493 1.69
102a -6.2542 115a 0.6402 1.39

75 singlet∆E (eV): 6.30Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.0939 110a -0.1286 4.03
101a -6.5748 111a 0.0866 5.32
101a -6.5748 114a 0.5504 1.01
101a -6.5748 118a 0.9074 2.82
102a -6.2542 118a 0.9074 2.64
103a -6.0450 117a 0.7595 5.04
103a -6.0450 119a 0.9837 18.45
103a -6.0450 120a 1.0065 47.84

76 singlet∆E (eV): 6.32Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.0939 110a -0.1286 1.28
99a -6.6781 110a -0.1286 1.56
99a -6.6781 112a 0.1938 3.16
99a -6.6781 113a 0.3493 4.04
99a -6.6781 114a 0.5504 4.93
99a -6.6781 116a 0.6985 6.45
99a -6.6781 120a 1.0065 4.2
100a -6.6568 111a 0.0866 4.79
100a -6.6568 112a 0.1938 23.99
100a -6.6568 113a 0.3493 21.77

77 singlet∆E (eV): 6.33Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 111a 0.0866 6
99a -6.6781 112a 0.1938 16.96
99a -6.6781 113a 0.3493 15.26
99a -6.6781 114a 0.5504 2.74
99a -6.6781 115a 0.6402 1.53
99a -6.6781 118a 0.9074 10.25
100a -6.6568 110a -0.1286 1.54
100a -6.6568 111a 0.0866 1.65
100a -6.6568 114a 0.5504 9.78
100a -6.6568 116a 0.6985 5.13

78 singlet∆E (eV): 6.34Osc. strength : 6.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 110a -0.1286 2.14
98a -7.0939 110a -0.1286 1.2
98a -7.0939 111a 0.0866 1.89
99a -6.6781 111a 0.0866 4.29
99a -6.6781 112a 0.1938 1.4
99a -6.6781 115a 0.6402 2.1
99a -6.6781 116a 0.6985 1.36
99a -6.6781 118a 0.9074 7.39
99a -6.6781 120a 1.0065 3.08
100a -6.6568 111a 0.0866 1.84

79 singlet∆E (eV): 6.34Osc. strength : 7.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 108a -0.3335 1.47
97a -7.3320 110a -0.1286 2.01
98a -7.0939 111a 0.0866 1.48
99a -6.6781 111a 0.0866 3.92
99a -6.6781 112a 0.1938 6.48
99a -6.6781 115a 0.6402 4.33
99a -6.6781 116a 0.6985 1.99
99a -6.6781 117a 0.7595 1.01
99a -6.6781 118a 0.9074 4.1
99a -6.6781 120a 1.0065 5.68

80 singlet∆E (eV): 6.37Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 104a -1.1119 17.64
94a -8.1351 106a -0.8447 1.8
95a -8.0835 106a -0.8447 1.14
97a -7.3320 108a -0.3335 11.9
101a -6.5748 113a 0.3493 1.4
101a -6.5748 114a 0.5504 2.07
102a -6.2542 114a 0.5504 2.53
102a -6.2542 116a 0.6985 30.81
102a -6.2542 117a 0.7595 4.4
102a -6.2542 120a 1.0065 2.74

81 singlet∆E (eV): 6.37Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 104a -1.1119 18.92
94a -8.1351 105a -0.9158 3.24
95a -8.0835 104a -1.1119 2.7
95a -8.0835 106a -0.8447 3.52
96a -7.3354 108a -0.3335 1.34
96a -7.3354 109a -0.2176 1.04
97a -7.3320 108a -0.3335 12.38
99a -6.6781 112a 0.1938 1.46
100a -6.6568 112a 0.1938 1.79
100a -6.6568 113a 0.3493 2.71

82 singlet∆E (eV): 6.38Osc. strength : 8.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 110a -0.1286 1.01
99a -6.6781 111a 0.0866 1.2
99a -6.6781 112a 0.1938 9.34
99a -6.6781 113a 0.3493 14.72
99a -6.6781 117a 0.7595 5.35
99a -6.6781 118a 0.9074 6.4
99a -6.6781 120a 1.0065 2.32
99a -6.6781 121a 1.0262 1.79
100a -6.6568 110a -0.1286 1.18
100a -6.6568 112a 0.1938 4.51

83 singlet∆E (eV): 6.42Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.0939 109a -0.2176 73.14
102a -6.2542 116a 0.6985 2.79
102a -6.2542 117a 0.7595 9.77
102a -6.2542 120a 1.0065 2.07

84 singlet∆E (eV): 6.42Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 110a -0.1286 1.71
98a -7.0939 109a -0.2176 22.05
99a -6.6781 112a 0.1938 2.2
100a -6.6568 113a 0.3493 2.28
101a -6.5748 112a 0.1938 1.13
102a -6.2542 115a 0.6402 1.08
102a -6.2542 116a 0.6985 9.93
102a -6.2542 117a 0.7595 31.61
102a -6.2542 120a 1.0065 6.31
102a -6.2542 121a 1.0262 1.7

85 singlet∆E (eV): 6.45Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 111a 0.0866 2.68
99a -6.6781 113a 0.3493 5.98
99a -6.6781 114a 0.5504 1
99a -6.6781 117a 0.7595 3.22
99a -6.6781 118a 0.9074 4.04
99a -6.6781 120a 1.0065 1.24
99a -6.6781 122a 1.1245 1.03
100a -6.6568 112a 0.1938 24.26
100a -6.6568 113a 0.3493 21.28
100a -6.6568 116a 0.6985 1.6

86 singlet∆E (eV): 6.45Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 3.98
91a -8.6070 105a -0.9158 2.13
92a -8.4637 105a -0.9158 1.46
94a -8.1351 104a -1.1119 22.46
94a -8.1351 105a -0.9158 17.59
94a -8.1351 106a -0.8447 18.56
95a -8.0835 106a -0.8447 6.18
96a -7.3354 108a -0.3335 2.82
96a -7.3354 109a -0.2176 1.94
98a -7.0939 113a 0.3493 1.01

87 singlet∆E (eV): 6.46Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 108a -0.3335 34.22
96a -7.3354 110a -0.1286 12.52
96a -7.3354 112a 0.1938 12.46
97a -7.3320 108a -0.3335 1.13
97a -7.3320 110a -0.1286 1.04
99a -6.6781 112a 0.1938 6.45
99a -6.6781 113a 0.3493 4.62
100a -6.6568 112a 0.1938 1.82
101a -6.5748 114a 0.5504 1.2
101a -6.5748 117a 0.7595 1.23

88 singlet∆E (eV): 6.46Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 108a -0.3335 11.06
96a -7.3354 110a -0.1286 6.04
96a -7.3354 112a 0.1938 5.84
99a -6.6781 112a 0.1938 14.47
99a -6.6781 113a 0.3493 15.02
99a -6.6781 116a 0.6985 1.81
99a -6.6781 117a 0.7595 1.33
100a -6.6568 111a 0.0866 1.8
100a -6.6568 112a 0.1938 1.55
100a -6.6568 116a 0.6985 1.03

89 singlet∆E (eV): 6.47Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 108a -0.3335 6.32
96a -7.3354 110a -0.1286 2.84
96a -7.3354 112a 0.1938 2.85
97a -7.3320 108a -0.3335 1
99a -6.6781 112a 0.1938 7.34
99a -6.6781 113a 0.3493 6.72
99a -6.6781 116a 0.6985 1.58
100a -6.6568 112a 0.1938 6.02
100a -6.6568 113a 0.3493 8.7
100a -6.6568 116a 0.6985 2.46

90 singlet∆E (eV): 6.47Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 108a -0.3335 24.59
96a -7.3354 110a -0.1286 20.64
96a -7.3354 112a 0.1938 25.07
97a -7.3320 110a -0.1286 1.23
97a -7.3320 112a 0.1938 1.02
100a -6.6568 113a 0.3493 1.91
103a -6.0450 119a 0.9837 1.98
103a -6.0450 121a 1.0262 4.67
103a -6.0450 122a 1.1245 1.19

91 singlet∆E (eV): 6.48Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 104a -1.1119 5.97
94a -8.1351 106a -0.8447 10.7
96a -7.3354 108a -0.3335 14.5
96a -7.3354 109a -0.2176 8.46
97a -7.3320 108a -0.3335 2.4
98a -7.0939 113a 0.3493 1.96
101a -6.5748 114a 0.5504 1.78
101a -6.5748 116a 0.6985 3.53
101a -6.5748 117a 0.7595 3.89
102a -6.2542 117a 0.7595 3.29

92 singlet∆E (eV): 6.51Osc. strength : 7.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 1.52
93a -8.2774 104a -1.1119 7.95
94a -8.1351 105a -0.9158 1.91
94a -8.1351 106a -0.8447 18.43
95a -8.0835 104a -1.1119 8.28
95a -8.0835 105a -0.9158 9.23
95a -8.0835 106a -0.8447 29.84
95a -8.0835 108a -0.3335 2.67
96a -7.3354 109a -0.2176 7.5
102a -6.2542 119a 0.9837 1.06

93 singlet∆E (eV): 6.54Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 1.31
93a -8.2774 104a -1.1119 3.86
94a -8.1351 105a -0.9158 4.75
94a -8.1351 106a -0.8447 3.62
98a -7.0939 110a -0.1286 1.59
101a -6.5748 114a 0.5504 16.7
101a -6.5748 115a 0.6402 7.52
101a -6.5748 119a 0.9837 1.16
102a -6.2542 117a 0.7595 3.03
102a -6.2542 119a 0.9837 7.71

94 singlet∆E (eV): 6.55Osc. strength : 4.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 1.31
93a -8.2774 106a -0.8447 1.93
94a -8.1351 104a -1.1119 1.91
94a -8.1351 105a -0.9158 36.92
94a -8.1351 106a -0.8447 7.15
94a -8.1351 108a -0.3335 2.9
95a -8.0835 106a -0.8447 25.4
96a -7.3354 109a -0.2176 3.38
101a -6.5748 114a 0.5504 3.74
103a -6.0450 122a 1.1245 1.35

95 singlet∆E (eV): 6.58Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 110a -0.1286 3.5
99a -6.6781 113a 0.3493 2.04
101a -6.5748 114a 0.5504 16.3
101a -6.5748 117a 0.7595 3.27
101a -6.5748 121a 1.0262 1.62
102a -6.2542 116a 0.6985 1.34
102a -6.2542 117a 0.7595 6.3
102a -6.2542 118a 0.9074 2.22
102a -6.2542 119a 0.9837 31.96
102a -6.2542 122a 1.1245 1.88

96 singlet∆E (eV): 6.60Osc. strength : 4.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 3.35
91a -8.6070 105a -0.9158 3.53
92a -8.4637 104a -1.1119 32.39
92a -8.4637 105a -0.9158 3.12
93a -8.2774 104a -1.1119 2.73
93a -8.2774 106a -0.8447 3.51
93a -8.2774 107a -0.6434 1.42
94a -8.1351 105a -0.9158 3.3
95a -8.0835 105a -0.9158 6.47
96a -7.3354 109a -0.2176 8.81

97 singlet∆E (eV): 6.60Osc. strength : 7.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 1.02
96a -7.3354 109a -0.2176 3.94
97a -7.3320 109a -0.2176 2.39
98a -7.0939 112a 0.1938 1.01
101a -6.5748 114a 0.5504 3.96
101a -6.5748 115a 0.6402 1.98
101a -6.5748 117a 0.7595 3.23
101a -6.5748 119a 0.9837 1.72
102a -6.2542 114a 0.5504 1.08
102a -6.2542 116a 0.6985 7.43

98 singlet∆E (eV): 6.61Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 1.08
97a -7.3320 109a -0.2176 89.52
98a -7.0939 109a -0.2176 1.3
101a -6.5748 109a -0.2176 1.15

99 singlet∆E (eV): 6.63Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 104a -1.1119 1.54
93a -8.2774 105a -0.9158 6.69
94a -8.1351 105a -0.9158 1.72
96a -7.3354 109a -0.2176 3.59
97a -7.3320 111a 0.0866 1.4
98a -7.0939 113a 0.3493 2.11
99a -6.6781 112a 0.1938 1.48
100a -6.6568 114a 0.5504 1.37
101a -6.5748 114a 0.5504 1.64
101a -6.5748 116a 0.6985 15.47

100 singlet∆E (eV): 6.64Osc. strength : 7.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 3.09
91a -8.6070 105a -0.9158 1.4
92a -8.4637 105a -0.9158 1.26
93a -8.2774 104a -1.1119 2.71
93a -8.2774 105a -0.9158 17.19
93a -8.2774 106a -0.8447 1.24
94a -8.1351 105a -0.9158 5.83
95a -8.0835 105a -0.9158 1.21
96a -7.3354 109a -0.2176 6.38
97a -7.3320 110a -0.1286 2.03

101 singlet∆E (eV): 6.65Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 105a -0.9158 4.16
97a -7.3320 110a -0.1286 4.76
101a -6.5748 114a 0.5504 13.53
101a -6.5748 115a 0.6402 10.01
101a -6.5748 117a 0.7595 2.4
101a -6.5748 121a 1.0262 1.08
102a -6.2542 117a 0.7595 1.41
102a -6.2542 118a 0.9074 12.48
102a -6.2542 119a 0.9837 4.83
102a -6.2542 121a 1.0262 8.32

102 singlet∆E (eV): 6.66Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 105a -0.9158 1.13
97a -7.3320 110a -0.1286 4.38
98a -7.0939 111a 0.0866 3.26
99a -6.6781 111a 0.0866 1.46
99a -6.6781 112a 0.1938 7.53
99a -6.6781 113a 0.3493 1.14
99a -6.6781 114a 0.5504 10.34
99a -6.6781 121a 1.0262 2.9
100a -6.6568 111a 0.0866 1.82
100a -6.6568 112a 0.1938 5.63

103 singlet∆E (eV): 6.67Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 2.61
93a -8.2774 105a -0.9158 4.76
93a -8.2774 107a -0.6434 1.35
96a -7.3354 109a -0.2176 2.16
97a -7.3320 110a -0.1286 6.08
98a -7.0939 111a 0.0866 8.27
99a -6.6781 114a 0.5504 7.19
99a -6.6781 121a 1.0262 1.12
100a -6.6568 112a 0.1938 4.08
100a -6.6568 114a 0.5504 1.87

104 singlet∆E (eV): 6.67Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 105a -0.9158 3.9
96a -7.3354 109a -0.2176 3.78
96a -7.3354 110a -0.1286 1.29
97a -7.3320 110a -0.1286 21.78
98a -7.0939 111a 0.0866 22.61
100a -6.6568 114a 0.5504 1.06
101a -6.5748 110a -0.1286 1.27
101a -6.5748 115a 0.6402 1.3
101a -6.5748 116a 0.6985 4.35
102a -6.2542 117a 0.7595 1.78

105 singlet∆E (eV): 6.68Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 105a -0.9158 12.76
96a -7.3354 109a -0.2176 3.78
97a -7.3320 110a -0.1286 4.13
98a -7.0939 111a 0.0866 2.79
99a -6.6781 112a 0.1938 1.34
100a -6.6568 114a 0.5504 2.62
101a -6.5748 115a 0.6402 2.37
101a -6.5748 116a 0.6985 2.27
101a -6.5748 117a 0.7595 3.46
101a -6.5748 120a 1.0065 1.17

106 singlet∆E (eV): 6.69Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 2.26
91a -8.6070 105a -0.9158 1.12
93a -8.2774 105a -0.9158 19.51
93a -8.2774 106a -0.8447 2.93
93a -8.2774 107a -0.6434 2.04
94a -8.1351 105a -0.9158 1.82
96a -7.3354 109a -0.2176 1.12
98a -7.0939 113a 0.3493 1.36
99a -6.6781 112a 0.1938 5.26
99a -6.6781 114a 0.5504 8.3

107 singlet∆E (eV): 6.70Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 4.51
91a -8.6070 105a -0.9158 2.24
92a -8.4637 104a -1.1119 3.28
93a -8.2774 105a -0.9158 5.45
93a -8.2774 106a -0.8447 3.31
93a -8.2774 107a -0.6434 3.32
94a -8.1351 105a -0.9158 3.54
96a -7.3354 109a -0.2176 2.19
98a -7.0939 111a 0.0866 1.27
98a -7.0939 113a 0.3493 3.48

108 singlet∆E (eV): 6.72Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 1.19
93a -8.2774 105a -0.9158 2.62
93a -8.2774 106a -0.8447 1.28
93a -8.2774 107a -0.6434 1.98
97a -7.3320 111a 0.0866 3.58
98a -7.0939 113a 0.3493 1.09
98a -7.0939 116a 0.6985 1.19
101a -6.5748 116a 0.6985 2.16
101a -6.5748 117a 0.7595 2.51
101a -6.5748 118a 0.9074 5.81

109 singlet∆E (eV): 6.72Osc. strength : 8.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 2.99
91a -8.6070 105a -0.9158 1.02
92a -8.4637 104a -1.1119 1.13
93a -8.2774 106a -0.8447 1.07
93a -8.2774 107a -0.6434 1.76
97a -7.3320 111a 0.0866 3.87
98a -7.0939 110a -0.1286 1.2
98a -7.0939 111a 0.0866 4.29
98a -7.0939 113a 0.3493 2.9
100a -6.6568 114a 0.5504 1.47

110 singlet∆E (eV): 6.74Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 1.38
93a -8.2774 105a -0.9158 1.99
98a -7.0939 111a 0.0866 1.82
98a -7.0939 112a 0.1938 3.91
98a -7.0939 113a 0.3493 4.49
101a -6.5748 115a 0.6402 4.5
101a -6.5748 117a 0.7595 14.62
101a -6.5748 119a 0.9837 5.09
101a -6.5748 120a 1.0065 1.02
102a -6.2542 117a 0.7595 2.96

111 singlet∆E (eV): 6.75Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 4.95
93a -8.2774 106a -0.8447 6.23
93a -8.2774 107a -0.6434 4.53
98a -7.0939 112a 0.1938 10.19
98a -7.0939 113a 0.3493 5.42
101a -6.5748 114a 0.5504 1.47
101a -6.5748 115a 0.6402 11.07
101a -6.5748 116a 0.6985 9.24
101a -6.5748 119a 0.9837 3.75
102a -6.2542 118a 0.9074 1.97

112 singlet∆E (eV): 6.75Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 6.99
91a -8.6070 105a -0.9158 1.94
92a -8.4637 104a -1.1119 20.26
93a -8.2774 105a -0.9158 2.35
93a -8.2774 106a -0.8447 21.13
93a -8.2774 107a -0.6434 7.28
94a -8.1351 105a -0.9158 1.22
95a -8.0835 107a -0.6434 1.05
97a -7.3320 111a 0.0866 2.08
98a -7.0939 112a 0.1938 2.54

113 singlet∆E (eV): 6.77Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 1.62
92a -8.4637 104a -1.1119 1.66
93a -8.2774 106a -0.8447 1.03
97a -7.3320 111a 0.0866 5.27
97a -7.3320 114a 0.5504 1.34
98a -7.0939 110a -0.1286 1.79
98a -7.0939 112a 0.1938 14.14
98a -7.0939 113a 0.3493 7.41
98a -7.0939 114a 0.5504 2.9
98a -7.0939 118a 0.9074 1.34

114 singlet∆E (eV): 6.78Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 106a -0.8447 2.6
97a -7.3320 111a 0.0866 30.34
98a -7.0939 110a -0.1286 4.48
98a -7.0939 113a 0.3493 8.69
98a -7.0939 117a 0.7595 1.73
101a -6.5748 116a 0.6985 10.8
101a -6.5748 117a 0.7595 7.09
101a -6.5748 121a 1.0262 1.96
102a -6.2542 122a 1.1245 1.54
102a -6.2542 123a 1.2420 5.09

115 singlet∆E (eV): 6.78Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 111a 0.0866 1.02
97a -7.3320 111a 0.0866 11.69
98a -7.0939 110a -0.1286 3.05
98a -7.0939 111a 0.0866 2.13
98a -7.0939 112a 0.1938 6.8
98a -7.0939 118a 0.9074 2.21
101a -6.5748 114a 0.5504 5.11
101a -6.5748 115a 0.6402 1.04
101a -6.5748 116a 0.6985 3.58
101a -6.5748 119a 0.9837 1.13

116 singlet∆E (eV): 6.79Osc. strength : 6.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 1.97
93a -8.2774 107a -0.6434 3.71
94a -8.1351 108a -0.3335 1.98
96a -7.3354 109a -0.2176 1.9
97a -7.3320 112a 0.1938 1.49
97a -7.3320 113a 0.3493 3.67
98a -7.0939 113a 0.3493 1.27
98a -7.0939 114a 0.5504 1.48
98a -7.0939 116a 0.6985 2.4
99a -6.6781 117a 0.7595 1.14

117 singlet∆E (eV): 6.80Osc. strength : 7.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 111a 0.0866 2.3
99a -6.6781 113a 0.3493 8.62
99a -6.6781 114a 0.5504 3.54
99a -6.6781 115a 0.6402 1.46
99a -6.6781 117a 0.7595 4.26
99a -6.6781 120a 1.0065 2.63
99a -6.6781 122a 1.1245 2.03
100a -6.6568 114a 0.5504 5.39
100a -6.6568 115a 0.6402 1.31
100a -6.6568 116a 0.6985 4.3

118 singlet∆E (eV): 6.81Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 112a 0.1938 1.16
97a -7.3320 113a 0.3493 2.25
98a -7.0939 116a 0.6985 1.23
99a -6.6781 113a 0.3493 1.97
99a -6.6781 114a 0.5504 2.97
99a -6.6781 116a 0.6985 2.01
99a -6.6781 117a 0.7595 13.96
99a -6.6781 119a 0.9837 1.57
99a -6.6781 121a 1.0262 1.7
100a -6.6568 113a 0.3493 4.3

119 singlet∆E (eV): 6.82Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 104a -1.1119 1.47
93a -8.2774 106a -0.8447 3.98
94a -8.1351 107a -0.6434 8.87
94a -8.1351 108a -0.3335 29.61
95a -8.0835 106a -0.8447 1.18
95a -8.0835 107a -0.6434 17.22
95a -8.0835 108a -0.3335 5.22
99a -6.6781 114a 0.5504 1.05
100a -6.6568 114a 0.5504 1.07
100a -6.6568 116a 0.6985 1.7

120 singlet∆E (eV): 6.82Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 106a -0.8447 3.12
94a -8.1351 108a -0.3335 3.44
95a -8.0835 107a -0.6434 4.69
95a -8.0835 108a -0.3335 3.89
97a -7.3320 112a 0.1938 3
97a -7.3320 113a 0.3493 4.02
98a -7.0939 112a 0.1938 1.33
98a -7.0939 114a 0.5504 2.26
98a -7.0939 116a 0.6985 1.28
99a -6.6781 116a 0.6985 11.23

121 singlet∆E (eV): 6.83Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0835 107a -0.6434 1.94
95a -8.0835 108a -0.3335 2.4
99a -6.6781 111a 0.0866 1.69
99a -6.6781 113a 0.3493 5.18
99a -6.6781 114a 0.5504 4.45
99a -6.6781 115a 0.6402 4.11
99a -6.6781 116a 0.6985 3.7
99a -6.6781 117a 0.7595 9.81
99a -6.6781 118a 0.9074 1.76
99a -6.6781 122a 1.1245 1.22

122 singlet∆E (eV): 6.83Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 107a -0.6434 1.57
94a -8.1351 108a -0.3335 1.05
95a -8.0835 108a -0.3335 2.75
96a -7.3354 110a -0.1286 33.29
96a -7.3354 111a 0.0866 2.68
96a -7.3354 112a 0.1938 28.85
96a -7.3354 113a 0.3493 1.99
96a -7.3354 115a 0.6402 4.57
97a -7.3320 110a -0.1286 1.12
97a -7.3320 112a 0.1938 1.94

123 singlet∆E (eV): 6.83Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 107a -0.6434 1.19
95a -8.0835 107a -0.6434 2.78
95a -8.0835 108a -0.3335 7.7
96a -7.3354 110a -0.1286 8.77
96a -7.3354 112a 0.1938 9.04
96a -7.3354 115a 0.6402 1.05
99a -6.6781 114a 0.5504 2.31
99a -6.6781 115a 0.6402 1.84
99a -6.6781 116a 0.6985 12.29
99a -6.6781 117a 0.7595 4.55

124 singlet∆E (eV): 6.84Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 1.9
91a -8.6070 108a -0.3335 1.29
92a -8.4637 105a -0.9158 3.63
92a -8.4637 106a -0.8447 1.46
94a -8.1351 107a -0.6434 17.43
94a -8.1351 108a -0.3335 9.47
95a -8.0835 107a -0.6434 2.91
95a -8.0835 108a -0.3335 27.9
97a -7.3320 112a 0.1938 1.18
97a -7.3320 113a 0.3493 1.13

125 singlet∆E (eV): 6.85Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 104a -1.1119 16.36
90a -9.3338 105a -0.9158 21.87
91a -8.6070 104a -1.1119 2.02
92a -8.4637 105a -0.9158 20.92
93a -8.2774 106a -0.8447 1.8
94a -8.1351 107a -0.6434 1.51
95a -8.0835 108a -0.3335 3.36
96a -7.3354 111a 0.0866 1.63
97a -7.3320 113a 0.3493 1.53
98a -7.0939 112a 0.1938 2.68

126 singlet∆E (eV): 6.86Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 104a -1.1119 2.08
90a -9.3338 105a -0.9158 2.75
96a -7.3354 110a -0.1286 2.26
96a -7.3354 111a 0.0866 32.08
96a -7.3354 114a 0.5504 8.91
97a -7.3320 111a 0.0866 1.41
97a -7.3320 112a 0.1938 2.27
97a -7.3320 113a 0.3493 3.82
98a -7.0939 114a 0.5504 1.41
100a -6.6568 115a 0.6402 1.03

127 singlet∆E (eV): 6.86Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 104a -1.1119 2.05
90a -9.3338 105a -0.9158 2.7
92a -8.4637 105a -0.9158 2.51
93a -8.2774 107a -0.6434 1.01
96a -7.3354 110a -0.1286 1.61
96a -7.3354 111a 0.0866 25.72
96a -7.3354 114a 0.5504 7.06
97a -7.3320 111a 0.0866 2.65
97a -7.3320 112a 0.1938 1.8
97a -7.3320 113a 0.3493 5.24

128 singlet∆E (eV): 6.87Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 104a -1.1119 3.93
90a -9.3338 105a -0.9158 5.33
93a -8.2774 107a -0.6434 4.71
96a -7.3354 111a 0.0866 6.65
96a -7.3354 114a 0.5504 1.47
98a -7.0939 112a 0.1938 10.61
98a -7.0939 113a 0.3493 4.91
99a -6.6781 117a 0.7595 3.16
101a -6.5748 117a 0.7595 1.62
101a -6.5748 119a 0.9837 2.53

129 singlet∆E (eV): 6.88Osc. strength : 8.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 106a -0.8447 1.05
97a -7.3320 111a 0.0866 2.69
97a -7.3320 113a 0.3493 1.5
98a -7.0939 112a 0.1938 8.07
98a -7.0939 113a 0.3493 8.31
99a -6.6781 114a 0.5504 11.47
99a -6.6781 115a 0.6402 4.1
99a -6.6781 116a 0.6985 5.75
99a -6.6781 117a 0.7595 9.62
99a -6.6781 119a 0.9837 3.08

130 singlet∆E (eV): 6.89Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 104a -1.1119 5.08
90a -9.3338 105a -0.9158 6.27
91a -8.6070 104a -1.1119 7.47
91a -8.6070 105a -0.9158 1.96
92a -8.4637 105a -0.9158 13.91
92a -8.4637 106a -0.8447 11.78
92a -8.4637 107a -0.6434 1.26
93a -8.2774 104a -1.1119 1.05
93a -8.2774 105a -0.9158 1.15
93a -8.2774 107a -0.6434 7.25

131 singlet∆E (eV): 6.89Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 104a -1.1119 6.45
90a -9.3338 105a -0.9158 8.4
91a -8.6070 104a -1.1119 4.87
92a -8.4637 105a -0.9158 7.56
97a -7.3320 111a 0.0866 1.93
98a -7.0939 112a 0.1938 6.81
98a -7.0939 113a 0.3493 7.24
98a -7.0939 116a 0.6985 1.19
99a -6.6781 114a 0.5504 1.37
99a -6.6781 116a 0.6985 5.01

132 singlet∆E (eV): 6.89Osc. strength : 1.64E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 104a -1.1119 1.26
90a -9.3338 105a -0.9158 1.6
91a -8.6070 104a -1.1119 2.07
92a -8.4637 105a -0.9158 2.13
92a -8.4637 106a -0.8447 1.03
93a -8.2774 106a -0.8447 6.52
93a -8.2774 107a -0.6434 14.69
97a -7.3320 111a 0.0866 1.35
98a -7.0939 112a 0.1938 1.9
98a -7.0939 113a 0.3493 4.93

133 singlet∆E (eV): 6.90Osc. strength : 1.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 106a -0.8447 3.09
93a -8.2774 106a -0.8447 11.57
93a -8.2774 107a -0.6434 22.23
94a -8.1351 108a -0.3335 1.83
97a -7.3320 107a -0.6434 1.02
97a -7.3320 111a 0.0866 1.1
97a -7.3320 112a 0.1938 1.18
97a -7.3320 113a 0.3493 1.5
98a -7.0939 117a 0.7595 1.1
101a -6.5748 118a 0.9074 13.52

134 singlet∆E (eV): 6.91Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 107a -0.6434 1.11
93a -8.2774 106a -0.8447 1.43
93a -8.2774 107a -0.6434 3.63
98a -7.0939 118a 0.9074 1.53
99a -6.6781 116a 0.6985 2.16
100a -6.6568 116a 0.6985 1.59
101a -6.5748 117a 0.7595 1.46
101a -6.5748 118a 0.9074 2.28
101a -6.5748 119a 0.9837 7.62
101a -6.5748 120a 1.0065 2.04

135 singlet∆E (eV): 6.92Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 2.36
92a -8.4637 105a -0.9158 5.36
92a -8.4637 106a -0.8447 20.4
92a -8.4637 107a -0.6434 2.39
93a -8.2774 104a -1.1119 1.15
99a -6.6781 115a 0.6402 21.13
99a -6.6781 120a 1.0065 1.17
100a -6.6568 114a 0.5504 2.42
100a -6.6568 115a 0.6402 17.02
100a -6.6568 119a 0.9837 1.8

136 singlet∆E (eV): 6.93Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 3.02
92a -8.4637 105a -0.9158 4.28
92a -8.4637 106a -0.8447 25.12
92a -8.4637 107a -0.6434 2.51
93a -8.2774 104a -1.1119 1.34
99a -6.6781 115a 0.6402 18.56
100a -6.6568 114a 0.5504 1.32
100a -6.6568 115a 0.6402 23.3
100a -6.6568 120a 1.0065 1.69
102a -6.2542 123a 1.2420 1.16

137 singlet∆E (eV): 6.95Osc. strength : 1.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 104a -1.1119 1.46
90a -9.3338 105a -0.9158 1.92
91a -8.6070 104a -1.1119 16.83
91a -8.6070 105a -0.9158 35.7
92a -8.4637 105a -0.9158 15.5
92a -8.4637 107a -0.6434 1.03
100a -6.6568 119a 0.9837 1.24
102a -6.2542 123a 1.2420 3.97
102a -6.2542 125a 1.4200 2.08

138 singlet∆E (eV): 6.96Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 105a -0.9158 1.01
92a -8.4637 106a -0.8447 3.21
97a -7.3320 112a 0.1938 1.21
99a -6.6781 114a 0.5504 2.31
99a -6.6781 115a 0.6402 1.97
99a -6.6781 116a 0.6985 2.12
99a -6.6781 119a 0.9837 6.22
99a -6.6781 122a 1.1245 1.96
99a -6.6781 126a 1.5511 1.8
99a -6.6781 127a 1.6949 2.48

139 singlet∆E (eV): 6.97Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 104a -1.1119 2.97
91a -8.6070 105a -0.9158 8.3
93a -8.2774 106a -0.8447 1.07
97a -7.3320 113a 0.3493 3.64
99a -6.6781 114a 0.5504 1.11
100a -6.6568 119a 0.9837 4.97
100a -6.6568 120a 1.0065 1.98
101a -6.5748 119a 0.9837 1.73
101a -6.5748 120a 1.0065 1.5
101a -6.5748 121a 1.0262 1.25

140 singlet∆E (eV): 6.98Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 106a -0.8447 1.95
92a -8.4637 107a -0.6434 1.19
97a -7.3320 112a 0.1938 4.89
97a -7.3320 113a 0.3493 2.51
98a -7.0939 114a 0.5504 2.18
99a -6.6781 117a 0.7595 1.74
99a -6.6781 119a 0.9837 31.88
99a -6.6781 120a 1.0065 8.31
99a -6.6781 122a 1.1245 1.06
100a -6.6568 114a 0.5504 2.61

141 singlet∆E (eV): 6.99Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 106a -0.8447 1.15
92a -8.4637 107a -0.6434 1.55
97a -7.3320 112a 0.1938 9.01
97a -7.3320 113a 0.3493 4.29
97a -7.3320 115a 0.6402 1.64
98a -7.0939 114a 0.5504 5.45
98a -7.0939 121a 1.0262 1.06
99a -6.6781 114a 0.5504 1.25
99a -6.6781 115a 0.6402 1.4
99a -6.6781 119a 0.9837 9.99

142 singlet∆E (eV): 7.02Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 106a -0.8447 2.74
97a -7.3320 112a 0.1938 5.96
97a -7.3320 113a 0.3493 3.47
97a -7.3320 115a 0.6402 1.72
98a -7.0939 114a 0.5504 1.37
98a -7.0939 115a 0.6402 1.37
98a -7.0939 118a 0.9074 1.13
101a -6.5748 119a 0.9837 7.59
101a -6.5748 120a 1.0065 6.73
101a -6.5748 121a 1.0262 15.86

143 singlet∆E (eV): 7.04Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 106a -0.8447 2.78
92a -8.4637 107a -0.6434 49
98a -7.0939 114a 0.5504 1.94
101a -6.5748 118a 0.9074 1.07
101a -6.5748 120a 1.0065 7.07
101a -6.5748 121a 1.0262 9.12
103a -6.0450 126a 1.5511 6.32

144 singlet∆E (eV): 7.06Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 106a -0.8447 1.11
92a -8.4637 107a -0.6434 18.51
97a -7.3320 112a 0.1938 13.35
101a -6.5748 118a 0.9074 1.45
101a -6.5748 119a 0.9837 1.31
101a -6.5748 120a 1.0065 6.91
101a -6.5748 121a 1.0262 9.17
101a -6.5748 122a 1.1245 2.18
101a -6.5748 123a 1.2420 1.9
102a -6.2542 126a 1.5511 2.22

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 106a -0.8447 2.55
91a -8.6070 107a -0.6434 1.36
92a -8.4637 107a -0.6434 1.66
96a -7.3354 113a 0.3493 1.39
97a -7.3320 113a 0.3493 16.48
98a -7.0939 114a 0.5504 1.24
101a -6.5748 119a 0.9837 2.16
101a -6.5748 120a 1.0065 6.28
101a -6.5748 121a 1.0262 1.45
101a -6.5748 122a 1.1245 24.41

146 singlet∆E (eV): 7.10Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 106a -0.8447 59.65
91a -8.6070 107a -0.6434 15.09
92a -8.4637 106a -0.8447 2.34
95a -8.0835 106a -0.8447 1.99
95a -8.0835 107a -0.6434 1.04
95a -8.0835 109a -0.2176 2.04
95a -8.0835 110a -0.1286 1.96
103a -6.0450 127a 1.6949 3.07

147 singlet∆E (eV): 7.11Osc. strength : 5.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 109a -0.2176 1.11
95a -8.0835 109a -0.2176 9.18
96a -7.3354 111a 0.0866 1.35
96a -7.3354 113a 0.3493 18.96
96a -7.3354 116a 0.6985 1.12
96a -7.3354 119a 0.9837 1.07
97a -7.3320 111a 0.0866 1.4
97a -7.3320 112a 0.1938 8.86
97a -7.3320 113a 0.3493 2.06
97a -7.3320 114a 0.5504 2.86

148 singlet∆E (eV): 7.11Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 109a -0.2176 1.44
95a -8.0835 109a -0.2176 9.78
96a -7.3354 111a 0.0866 1.55
96a -7.3354 112a 0.1938 2.66
96a -7.3354 113a 0.3493 30.19
96a -7.3354 114a 0.5504 1.57
96a -7.3354 116a 0.6985 1.52
96a -7.3354 119a 0.9837 1.77
97a -7.3320 111a 0.0866 1.76
97a -7.3320 112a 0.1938 6.31

149 singlet∆E (eV): 7.13Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5636 104a -1.1119 4.69
89a -9.5636 105a -0.9158 5.81
91a -8.6070 106a -0.8447 3.81
95a -8.0835 109a -0.2176 2.4
95a -8.0835 110a -0.1286 1.47
97a -7.3320 112a 0.1938 4.86
97a -7.3320 114a 0.5504 1.6
97a -7.3320 119a 0.9837 1.42
98a -7.0939 112a 0.1938 1.4
98a -7.0939 115a 0.6402 9.17

150 singlet∆E (eV): 7.13Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5636 104a -1.1119 13.98
89a -9.5636 105a -0.9158 17.69
97a -7.3320 112a 0.1938 1.62
98a -7.0939 115a 0.6402 2.05
98a -7.0939 119a 0.9837 1.15
101a -6.5748 118a 0.9074 2.9
101a -6.5748 121a 1.0262 4.46
101a -6.5748 122a 1.1245 7.44
101a -6.5748 123a 1.2420 1.64
103a -6.0450 126a 1.5511 2.85

151 singlet∆E (eV): 7.13Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5636 104a -1.1119 21.82
89a -9.5636 105a -0.9158 27.5
97a -7.3320 113a 0.3493 1.26
101a -6.5748 119a 0.9837 1.72
101a -6.5748 122a 1.1245 2.19
103a -6.0450 126a 1.5511 2.02
103a -6.0450 127a 1.6949 28.14

152 singlet∆E (eV): 7.15Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 106a -0.8447 1.83
91a -8.6070 109a -0.2176 2.79
93a -8.2774 108a -0.3335 2.68
95a -8.0835 109a -0.2176 39.24
95a -8.0835 110a -0.1286 3.33
96a -7.3354 105a -0.9158 1.44
96a -7.3354 113a 0.3493 18.02
96a -7.3354 114a 0.5504 1.46
96a -7.3354 117a 0.7595 1.78
96a -7.3354 121a 1.0262 2.21

153 singlet∆E (eV): 7.15Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 107a -0.6434 3.73
93a -8.2774 108a -0.3335 22.39
94a -8.1351 110a -0.1286 40
94a -8.1351 111a 0.0866 4.35
94a -8.1351 112a 0.1938 2.49
94a -8.1351 113a 0.3493 3.81
94a -8.1351 117a 0.7595 1.32
95a -8.0835 109a -0.2176 3.33
95a -8.0835 110a -0.1286 2.79
96a -7.3354 113a 0.3493 1.12

154 singlet∆E (eV): 7.17Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 106a -0.8447 2.48
93a -8.2774 108a -0.3335 17.94
94a -8.1351 110a -0.1286 15.42
95a -8.0835 109a -0.2176 2.64
95a -8.0835 110a -0.1286 18.81
95a -8.0835 111a 0.0866 2.22
95a -8.0835 113a 0.3493 2.56
96a -7.3354 113a 0.3493 1.76
100a -6.6568 122a 1.1245 3.15
102a -6.2542 126a 1.5511 1.65

155 singlet∆E (eV): 7.18Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 108a -0.3335 6.15
94a -8.1351 110a -0.1286 1.31
95a -8.0835 110a -0.1286 1.4
97a -7.3320 112a 0.1938 3.65
98a -7.0939 115a 0.6402 3.96
99a -6.6781 114a 0.5504 1.15
99a -6.6781 116a 0.6985 4.42
99a -6.6781 121a 1.0262 2.2
99a -6.6781 122a 1.1245 5.26
100a -6.6568 114a 0.5504 1.32

156 singlet∆E (eV): 7.19Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 110a -0.1286 1.7
97a -7.3320 112a 0.1938 1.79
98a -7.0939 114a 0.5504 1.32
98a -7.0939 115a 0.6402 5.39
98a -7.0939 117a 0.7595 5.94
98a -7.0939 119a 0.9837 1.42
99a -6.6781 116a 0.6985 4.44
99a -6.6781 121a 1.0262 1.75
99a -6.6781 122a 1.1245 1.69
100a -6.6568 116a 0.6985 1.8

157 singlet∆E (eV): 7.19Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 108a -0.3335 6.29
94a -8.1351 110a -0.1286 4.66
98a -7.0939 117a 0.7595 2.15
98a -7.0939 119a 0.9837 1.36
99a -6.6781 117a 0.7595 6.23
99a -6.6781 119a 0.9837 10.44
99a -6.6781 120a 1.0065 6.5
99a -6.6781 121a 1.0262 10.08
99a -6.6781 122a 1.1245 6.15
99a -6.6781 124a 1.3445 2.96

158 singlet∆E (eV): 7.21Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 106a -0.8447 2.99
91a -8.6070 107a -0.6434 9.31
93a -8.2774 108a -0.3335 16.56
95a -8.0835 110a -0.1286 19.19
96a -7.3354 111a 0.0866 3.88
96a -7.3354 113a 0.3493 1.42
96a -7.3354 114a 0.5504 9.68
96a -7.3354 116a 0.6985 1.99
97a -7.3320 114a 0.5504 2
98a -7.0939 115a 0.6402 1.11

159 singlet∆E (eV): 7.21Osc. strength : 9.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 107a -0.6434 2.85
92a -8.4637 108a -0.3335 1.18
95a -8.0835 110a -0.1286 10.65
96a -7.3354 111a 0.0866 4.09
96a -7.3354 113a 0.3493 1.46
96a -7.3354 114a 0.5504 11.02
96a -7.3354 116a 0.6985 1.24
96a -7.3354 118a 0.9074 1.3
97a -7.3320 112a 0.1938 2.48
97a -7.3320 113a 0.3493 1.52

160 singlet∆E (eV): 7.21Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 106a -0.8447 10.13
91a -8.6070 107a -0.6434 44.81
95a -8.0835 107a -0.6434 1.43
95a -8.0835 110a -0.1286 3.63
96a -7.3354 111a 0.0866 1.88
96a -7.3354 114a 0.5504 4.76
97a -7.3320 114a 0.5504 1.67
98a -7.0939 115a 0.6402 2.36
101a -6.5748 121a 1.0262 1.18
103a -6.0450 128a 1.7461 4.46

161 singlet∆E (eV): 7.22Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 107a -0.6434 1.06
93a -8.2774 108a -0.3335 6.87
94a -8.1351 110a -0.1286 1.32
95a -8.0835 110a -0.1286 3.11
96a -7.3354 111a 0.0866 7.16
96a -7.3354 113a 0.3493 2.09
96a -7.3354 114a 0.5504 25.44
96a -7.3354 116a 0.6985 2.89
96a -7.3354 118a 0.9074 1.64
98a -7.0939 114a 0.5504 3.59

162 singlet∆E (eV): 7.22Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 106a -0.8447 2.18
91a -8.6070 107a -0.6434 7.86
95a -8.0835 110a -0.1286 2.97
96a -7.3354 114a 0.5504 1.43
97a -7.3320 113a 0.3493 5.45
97a -7.3320 114a 0.5504 2.12
97a -7.3320 118a 0.9074 2.11
97a -7.3320 121a 1.0262 1.81
98a -7.0939 116a 0.6985 15.59
98a -7.0939 119a 0.9837 3.12

163 singlet∆E (eV): 7.23Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 108a -0.3335 1.66
93a -8.2774 110a -0.1286 1.74
95a -8.0835 110a -0.1286 2.66
97a -7.3320 114a 0.5504 4.27
97a -7.3320 116a 0.6985 2.91
97a -7.3320 118a 0.9074 1.55
98a -7.0939 112a 0.1938 1.55
98a -7.0939 115a 0.6402 1.49
98a -7.0939 116a 0.6985 7.2
98a -7.0939 117a 0.7595 16.74

164 singlet∆E (eV): 7.24Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 107a -0.6434 1.07
93a -8.2774 108a -0.3335 3.94
94a -8.1351 110a -0.1286 1.52
95a -8.0835 110a -0.1286 2.23
97a -7.3320 113a 0.3493 1.6
98a -7.0939 115a 0.6402 1.39
98a -7.0939 117a 0.7595 4.31
98a -7.0939 119a 0.9837 2.71
98a -7.0939 121a 1.0262 1.38
98a -7.0939 122a 1.1245 2.54

165 singlet∆E (eV): 7.25Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 116a 0.6985 1.31
98a -7.0939 115a 0.6402 1.91
98a -7.0939 116a 0.6985 1.13
98a -7.0939 118a 0.9074 4.5
99a -6.6781 115a 0.6402 3.02
99a -6.6781 118a 0.9074 1.58
99a -6.6781 120a 1.0065 1.36
99a -6.6781 121a 1.0262 13.18
99a -6.6781 122a 1.1245 4.17
99a -6.6781 123a 1.2420 1.58

166 singlet∆E (eV): 7.25Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 116a 0.6985 1.54
97a -7.3320 117a 0.7595 1.76
97a -7.3320 120a 1.0065 1.37
98a -7.0939 114a 0.5504 1.55
98a -7.0939 115a 0.6402 3.34
98a -7.0939 116a 0.6985 2.88
98a -7.0939 117a 0.7595 1.39
98a -7.0939 118a 0.9074 10.82
98a -7.0939 120a 1.0065 2.11
98a -7.0939 121a 1.0262 1.3

167 singlet∆E (eV): 7.26Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 110a -0.1286 1.69
97a -7.3320 113a 0.3493 1.53
98a -7.0939 117a 0.7595 9.14
99a -6.6781 118a 0.9074 2.12
99a -6.6781 119a 0.9837 1.06
99a -6.6781 120a 1.0065 13.28
99a -6.6781 121a 1.0262 8.36
99a -6.6781 122a 1.1245 1.64
100a -6.6568 115a 0.6402 1.32
100a -6.6568 118a 0.9074 19.2

168 singlet∆E (eV): 7.26Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.0835 110a -0.1286 1.27
96a -7.3354 115a 0.6402 9.44
98a -7.0939 117a 0.7595 1.42
99a -6.6781 117a 0.7595 1.22
99a -6.6781 118a 0.9074 24.39
99a -6.6781 120a 1.0065 4.13
99a -6.6781 121a 1.0262 2.61
99a -6.6781 122a 1.1245 2.11
100a -6.6568 117a 0.7595 1.15
100a -6.6568 118a 0.9074 7.54

169 singlet∆E (eV): 7.26Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 110a -0.1286 2.82
96a -7.3354 112a 0.1938 1.02
96a -7.3354 115a 0.6402 62.35
96a -7.3354 116a 0.6985 1.79
96a -7.3354 117a 0.7595 1.63
96a -7.3354 122a 1.1245 1.86
96a -7.3354 123a 1.2420 1.42
96a -7.3354 125a 1.4200 1.46
97a -7.3320 115a 0.6402 2.15
99a -6.6781 118a 0.9074 2.92

170 singlet∆E (eV): 7.27Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 113a 0.3493 3.65
98a -7.0939 116a 0.6985 7.81
98a -7.0939 117a 0.7595 9.59
99a -6.6781 118a 0.9074 14.27
99a -6.6781 122a 1.1245 1.84
100a -6.6568 120a 1.0065 5.17
100a -6.6568 121a 1.0262 3.04
100a -6.6568 122a 1.1245 2.89
101a -6.5748 122a 1.1245 3.41
101a -6.5748 123a 1.2420 17.54

171 singlet∆E (eV): 7.28Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 108a -0.3335 1.85
97a -7.3320 114a 0.5504 1.93
98a -7.0939 117a 0.7595 1.04
98a -7.0939 119a 0.9837 9.06
98a -7.0939 120a 1.0065 3.12
98a -7.0939 122a 1.1245 2.19
99a -6.6781 120a 1.0065 1.24
99a -6.6781 121a 1.0262 2.1
99a -6.6781 122a 1.1245 3.57
100a -6.6568 118a 0.9074 6.54

172 singlet∆E (eV): 7.29Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 108a -0.3335 4.15
93a -8.2774 110a -0.1286 1.25
95a -8.0835 110a -0.1286 1.07
97a -7.3320 111a 0.0866 1.65
97a -7.3320 116a 0.6985 1.01
97a -7.3320 117a 0.7595 1.79
97a -7.3320 118a 0.9074 3.82
98a -7.0939 115a 0.6402 3.18
98a -7.0939 116a 0.6985 1.13
98a -7.0939 119a 0.9837 1.16

173 singlet∆E (eV): 7.29Osc. strength : 8.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 108a -0.3335 1.19
93a -8.2774 110a -0.1286 4.94
97a -7.3320 116a 0.6985 1.79
97a -7.3320 117a 0.7595 2.33
98a -7.0939 116a 0.6985 1.12
98a -7.0939 118a 0.9074 9.38
98a -7.0939 121a 1.0262 1.55
99a -6.6781 122a 1.1245 3.7
100a -6.6568 122a 1.1245 1.64
101a -6.5748 120a 1.0065 2.19

174 singlet∆E (eV): 7.30Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 111a 0.0866 6.87
93a -8.2774 110a -0.1286 51.86
93a -8.2774 112a 0.1938 1.26
94a -8.1351 111a 0.0866 1.52
95a -8.0835 111a 0.0866 1.38
98a -7.0939 113a 0.3493 3.51
98a -7.0939 115a 0.6402 5.54
98a -7.0939 117a 0.7595 1.56
102a -6.2542 128a 1.7461 2.13
102a -6.2542 129a 1.7918 2.71

175 singlet∆E (eV): 7.31Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 105a -0.9158 1.36
92a -8.4637 108a -0.3335 8.24
93a -8.2774 110a -0.1286 2.58
97a -7.3320 113a 0.3493 1.17
98a -7.0939 115a 0.6402 2.89
98a -7.0939 116a 0.6985 4.35
98a -7.0939 117a 0.7595 1.34
98a -7.0939 119a 0.9837 3.43
99a -6.6781 118a 0.9074 2.93
99a -6.6781 122a 1.1245 4.14

176 singlet∆E (eV): 7.32Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 108a -0.3335 7.72
97a -7.3320 116a 0.6985 1.52
97a -7.3320 118a 0.9074 1.42
98a -7.0939 118a 0.9074 5.06
98a -7.0939 120a 1.0065 4.81
98a -7.0939 122a 1.1245 1.51
99a -6.6781 117a 0.7595 1.01
99a -6.6781 122a 1.1245 8.51
100a -6.6568 118a 0.9074 2.31
100a -6.6568 122a 1.1245 6.14

177 singlet∆E (eV): 7.32Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 105a -0.9158 1.23
97a -7.3320 114a 0.5504 2.27
98a -7.0939 115a 0.6402 1.76
98a -7.0939 118a 0.9074 1.22
98a -7.0939 119a 0.9837 6.07
98a -7.0939 120a 1.0065 2.45
99a -6.6781 122a 1.1245 2.72
99a -6.6781 123a 1.2420 1.3
101a -6.5748 123a 1.2420 7.57
101a -6.5748 124a 1.3445 1.14

178 singlet∆E (eV): 7.33Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 108a -0.3335 51.49
97a -7.3320 114a 0.5504 1.6
97a -7.3320 118a 0.9074 1.62
98a -7.0939 115a 0.6402 5.6
98a -7.0939 116a 0.6985 4.94
98a -7.0939 119a 0.9837 2.35
98a -7.0939 120a 1.0065 2.37
98a -7.0939 122a 1.1245 2.56
101a -6.5748 118a 0.9074 1.18
102a -6.2542 129a 1.7918 1.42

179 singlet∆E (eV): 7.35Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 108a -0.3335 2.01
93a -8.2774 110a -0.1286 2.21
96a -7.3354 114a 0.5504 1.38
97a -7.3320 114a 0.5504 33.64
97a -7.3320 115a 0.6402 2.36
97a -7.3320 116a 0.6985 1.84
97a -7.3320 117a 0.7595 1.28
97a -7.3320 119a 0.9837 2.73
97a -7.3320 120a 1.0065 1.86
97a -7.3320 121a 1.0262 1.27

180 singlet∆E (eV): 7.35Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 114a 0.5504 5.81
97a -7.3320 115a 0.6402 1.91
97a -7.3320 116a 0.6985 1.56
98a -7.0939 114a 0.5504 1.36
98a -7.0939 119a 0.9837 3.02
99a -6.6781 120a 1.0065 2.95
99a -6.6781 121a 1.0262 4.67
99a -6.6781 122a 1.1245 1.3
99a -6.6781 123a 1.2420 19.59
100a -6.6568 120a 1.0065 2.04

181 singlet∆E (eV): 7.37Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 109a -0.2176 1.2
91a -8.6070 108a -0.3335 1.23
91a -8.6070 109a -0.2176 14.12
92a -8.4637 109a -0.2176 6.99
94a -8.1351 109a -0.2176 51.02
95a -8.0835 109a -0.2176 8.1
96a -7.3354 116a 0.6985 2.08
96a -7.3354 121a 1.0262 1.46
96a -7.3354 125a 1.4200 1.58

182 singlet∆E (eV): 7.37Osc. strength : 8.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.2774 110a -0.1286 1.33
94a -8.1351 109a -0.2176 1.38
97a -7.3320 114a 0.5504 2.61
97a -7.3320 117a 0.7595 6.3
98a -7.0939 115a 0.6402 1.87
98a -7.0939 120a 1.0065 1.01
98a -7.0939 121a 1.0262 1.03
99a -6.6781 123a 1.2420 1.6
100a -6.6568 123a 1.2420 1.26
101a -6.5748 123a 1.2420 9.68

183 singlet∆E (eV): 7.39Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 110a -0.1286 6.54
93a -8.2774 110a -0.1286 1.62
93a -8.2774 111a 0.0866 5.71
97a -7.3320 115a 0.6402 2.56
97a -7.3320 116a 0.6985 5.69
97a -7.3320 117a 0.7595 19.57
97a -7.3320 119a 0.9837 1.25
98a -7.0939 113a 0.3493 1.4
98a -7.0939 115a 0.6402 3.44
98a -7.0939 119a 0.9837 1.21

184 singlet∆E (eV): 7.40Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 110a -0.1286 8.59
93a -8.2774 111a 0.0866 5.11
95a -8.0835 111a 0.0866 1.18
97a -7.3320 115a 0.6402 4.22
98a -7.0939 115a 0.6402 1.35
98a -7.0939 116a 0.6985 2.61
98a -7.0939 117a 0.7595 1.25
98a -7.0939 118a 0.9074 2.1
98a -7.0939 120a 1.0065 1.07
99a -6.6781 122a 1.1245 1.04

185 singlet∆E (eV): 7.41Osc. strength : 9.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 110a -0.1286 1.7
92a -8.4637 110a -0.1286 19.8
93a -8.2774 111a 0.0866 14.36
95a -8.0835 111a 0.0866 2.27
97a -7.3320 117a 0.7595 10.86
97a -7.3320 120a 1.0065 1.4
98a -7.0939 118a 0.9074 1.21
98a -7.0939 122a 1.1245 1.54
100a -6.6568 123a 1.2420 1.61
101a -6.5748 125a 1.4200 9.3

186 singlet∆E (eV): 7.41Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 110a -0.1286 3.45
93a -8.2774 111a 0.0866 2.89
97a -7.3320 115a 0.6402 1.5
97a -7.3320 116a 0.6985 18.66
97a -7.3320 120a 1.0065 2.26
98a -7.0939 118a 0.9074 1.41
98a -7.0939 120a 1.0065 4.07
99a -6.6781 123a 1.2420 2.55
100a -6.6568 122a 1.1245 1.55
101a -6.5748 124a 1.3445 5.21

187 singlet∆E (eV): 7.43Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 115a 0.6402 4.2
98a -7.0939 120a 1.0065 1.23
99a -6.6781 119a 0.9837 5.11
99a -6.6781 121a 1.0262 1.21
99a -6.6781 122a 1.1245 2.53
99a -6.6781 123a 1.2420 18.27
99a -6.6781 125a 1.4200 3.67
99a -6.6781 130a 1.8478 2.34
100a -6.6568 116a 0.6985 1.08
100a -6.6568 119a 0.9837 5.08

188 singlet∆E (eV): 7.44Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4637 108a -0.3335 1.27
97a -7.3320 114a 0.5504 2.14
97a -7.3320 115a 0.6402 1.03
97a -7.3320 116a 0.6985 7.98
97a -7.3320 120a 1.0065 1.39
98a -7.0939 118a 0.9074 1.02
98a -7.0939 119a 0.9837 2.07
101a -6.5748 125a 1.4200 1.1
102a -6.2542 127a 1.6949 10
103a -6.0450 131a 2.0345 1.35

189 singlet∆E (eV): 7.45Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.3354 115a 0.6402 1.35
97a -7.3320 114a 0.5504 4.99
97a -7.3320 115a 0.6402 34.65
97a -7.3320 117a 0.7595 1.29
97a -7.3320 119a 0.9837 4.09
98a -7.0939 114a 0.5504 2.59
98a -7.0939 115a 0.6402 4.58
98a -7.0939 118a 0.9074 2.55
98a -7.0939 119a 0.9837 5.61
98a -7.0939 120a 1.0065 1.32

190 singlet∆E (eV): 7.46Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3320 112a 0.1938 1.24
97a -7.3320 114a 0.5504 2.64
97a -7.3320 115a 0.6402 5.3
97a -7.3320 116a 0.6985 7.77
97a -7.3320 117a 0.7595 12.47
97a -7.3320 122a 1.1245 2.3
98a -7.0939 118a 0.9074 1.53
98a -7.0939 119a 0.9837 2.14
98a -7.0939 121a 1.0262 2.72
101a -6.5748 124a 1.3445 2.57

191 singlet∆E (eV): 7.48Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.1351 109a -0.2176 3.95
95a -8.0835 109a -0.2176 1.03
96a -7.3354 116a 0.6985 2.14
96a -7.3354 123a 1.2420 1.12
97a -7.3320 114a 0.5504 1.08
97a -7.3320 116a 0.6985 8.04
97a -7.3320 118a 0.9074 1.09
97a -7.3320 120a 1.0065 1.69
98a -7.0939 119a 0.9837 5.56
98a -7.0939 120a 1.0065 6.14

192 singlet∆E (eV): 7.48Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 108a -0.3335 2.48
91a -8.6070 109a -0.2176 6.51
92a -8.4637 109a -0.2176 4.8
93a -8.2774 109a -0.2176 6.96
94a -8.1351 109a -0.2176 28.66
95a -8.0835 109a -0.2176 8.72
96a -7.3354 114a 0.5504 1.03
96a -7.3354 116a 0.6985 13.75
96a -7.3354 120a 1.0065 4.09
96a -7.3354 121a 1.0262 1.81

193 singlet∆E (eV): 7.49Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.6781 119a 0.9837 1.71
99a -6.6781 120a 1.0065 1.87
99a -6.6781 121a 1.0262 1.97
99a -6.6781 123a 1.2420 8.97
99a -6.6781 124a 1.3445 1.06
99a -6.6781 125a 1.4200 10.03
99a -6.6781 126a 1.5511 1.92
99a -6.6781 127a 1.6949 4.28
100a -6.6568 119a 0.9837 1.47
100a -6.6568 120a 1.0065 2.81

194 singlet∆E (eV): 7.49Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 109a -0.2176 1.39
92a -8.4637 109a -0.2176 1.18
93a -8.2774 109a -0.2176 1.63
94a -8.1351 109a -0.2176 3.33
96a -7.3354 113a 0.3493 3.69
96a -7.3354 116a 0.6985 15.44
96a -7.3354 117a 0.7595 17.83
96a -7.3354 119a 0.9837 2.01
96a -7.3354 120a 1.0065 8.35
96a -7.3354 121a 1.0262 3.92

195 singlet∆E (eV): 7.50Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 108a -0.3335 7.29
91a -8.6070 109a -0.2176 1.25
93a -8.2774 109a -0.2176 1.33
95a -8.0835 111a 0.0866 1.56
96a -7.3354 116a 0.6985 2.78
96a -7.3354 117a 0.7595 2.08
96a -7.3354 120a 1.0065 1.94
99a -6.6781 120a 1.0065 1.22
99a -6.6781 121a 1.0262 2.39
99a -6.6781 122a 1.1245 2.73

196 singlet∆E (eV): 7.50Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 108a -0.3335 62.51
91a -8.6070 109a -0.2176 1.15
92a -8.4637 108a -0.3335 1.01
95a -8.0835 108a -0.3335 3.38
96a -7.3354 116a 0.6985 1.97
97a -7.3320 115a 0.6402 1.07
97a -7.3320 119a 0.9837 4.48
99a -6.6781 124a 1.3445 1.3
100a -6.6568 124a 1.3445 1.81

197 singlet∆E (eV): 7.51Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6070 108a -0.3335 7.88
93a -8.2774 109a -0.2176 2.43
95a -8.0835 111a 0.0866 4.53
96a -7.3354 120a 1.0065 1
97a -7.3320 112a 0.1938 1.41
97a -7.3320 115a 0.6402 5.3
97a -7.3320 116a 0.6985 1.63
97a -7.3320 117a 0.7595 1.62
97a -7.3320 119a 0.9837 16.27
97a -7.3320 120a 1.0065 3.62

198 singlet∆E (eV): 7.51Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 109a -0.2176 3.21
91a -8.6070 108a -0.3335 2.21
97a -7.3320 119a 0.9837 1.48
99a -6.6781 122a 1.1245 1.42
99a -6.6781 124a 1.3445 5.75
100a -6.6568 124a 1.3445 8.28
101a -6.5748 125a 1.4200 1.14
102a -6.2542 128a 1.7461 1.68
102a -6.2542 130a 1.8478 46.24
102a -6.2542 131a 2.0345 1.32

199 singlet∆E (eV): 7.52Osc. strength : 7.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3338 109a -0.2176 9.4
91a -8.6070 105a -0.9158 1.81
92a -8.4637 109a -0.2176 1.54
93a -8.2774 109a -0.2176 10.87
95a -8.0835 111a 0.0866 1.65
96a -7.3354 113a 0.3493 1.96
96a -7.3354 116a 0.6985 4.4
96a -7.3354 117a 0.7595 3.47
96a -7.3354 119a 0.9837 4.96
96a -7.3354 121a 1.0262 2.51

200 singlet∆E (eV): 7.53Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.0689 109a -0.2176 1.3
89a -9.5636 109a -0.2176 3.14
90a -9.3338 108a -0.3335 1.41
90a -9.3338 109a -0.2176 48.6
95a -8.0835 111a 0.0866 1.01
96a -7.3354 117a 0.7595 1.27
100a -6.6568 124a 1.3445 1.55
102a -6.2542 130a 1.8478 5.57
102a -6.2542 131a 2.0345 16.58

Final results

Total Energy -1931.54658484 Eh
Final Single Point Energy -1931.45408087
CPCM Dielectric -0.06020792 Eh
Nuclear Repulsion 2699.23645542 Eh

Report data Creative Commons License
This HTML file Creative Commons License