GENERAL INFO

Title: /Principal_dataset/3m 3m-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328618
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 1.665094
S2 C13 1.664897
N3 H22 1.008757
N3 C16 1.330056
N3 H23 1.024096
N4 H25 1.008645
N4 H24 1.020069
N4 C10 1.333863
O5 C19 1.243847
O6 C9 1.241351
C7 C8 1.510548
C7 H28 1.096079
C7 C18 1.511200
C7 C41 1.507833
C8 C10 1.386285
C8 C9 1.413930
C9 N11 1.393965
C10 N12 1.370233
N11 H27 1.011692
N11 C13 1.343966
N12 H21 1.011951
N12 C13 1.351155
N14 C15 1.351281
N14 C16 1.371879
N14 H20 1.011858
C15 N17 1.345261
C16 C18 1.383361
N17 C19 1.391590
N17 H26 1.011693
C18 C19 1.412023
C29 C30 1.386842
C29 H36 1.085390
C29 C31 1.397226
C30 H37 1.084426
C30 C34 1.386951
C31 C32 1.399309
C31 C35 1.461839
C32 C33 1.383791
C32 H40 1.084048
C33 H39 1.084515
C33 C34 1.391039
C34 H38 1.084064
C35 H42 1.087869
C35 C41 1.330983
C41 H43 1.086694

Solvation input

CPCM Dielectric -0.07179688Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1931.53647143 Eh
Nuclear Repulsion 2698.71389491 Eh
Electronic Energy -4630.25036633 Eh
One Electron Energy -8009.70091587 Eh
Two Electron Energy 3379.45054954 Eh
Potential Energy -3855.88002776 Eh
Kinetic Energy 1924.34355633 Eh
Virial Ratio 2.00373785

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.66568 5.51758 -0.14810
y 12.99756 -12.92880 0.06876
z 12.45198 -11.94832 0.50365
μ [Debye] 1.34579

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 -70.983664 0.00 0 0.0000
1 singlet -70.832163 4.12 33250 300.751 1.32E-03 -9.19E-02 5.80E-02 3.59E-02 1.14E-01
2 singlet -70.831863 4.13 33316 300.157 8.39E-04 -7.57E-02 -2.33E-02 -4.49E-02 9.11E-02
3 singlet -70.827750 4.24 34219 292.239 3.56E-01 -1.71 -4.41E-01 -5.25E-01 1.85
4 singlet -70.821121 4.42 35674 280.320 1.12E-01 -8.39E-01 -4.16E-01 -3.98E-01 1.01
5 singlet -70.818399 4.50 36271 275.703 2.67E-01 -5.20E-01 1.09 9.77E-01 1.55
6 singlet -70.817677 4.52 36430 274.504 1.21E-01 4.05E-01 -7.02E-01 -6.61E-01 1.04
7 singlet -70.814614 4.60 37102 269.530 1.41E-01 -2.17E-01 7.33E-01 8.16E-01 1.11
8 singlet -70.811413 4.69 37804 264.522 3.19E-02 4.86E-01 -6.61E-02 1.92E-01 5.27E-01
9 singlet -70.809578 4.74 38207 261.733 1.71E-01 -1.29E-01 1.04 6.05E-01 1.21
10 singlet -70.807617 4.79 38638 258.818 7.77E-02 -8.00E-01 -1.38E-01 4.32E-02 8.13E-01
11 singlet -70.805055 4.86 39200 255.106 1.28E-01 -1.12E-01 9.39E-01 -4.33E-01 1.04
12 singlet -70.804666 4.87 39285 254.551 4.83E-03 1.30E-01 -7.87E-03 -1.52E-01 2.01E-01
13 singlet -70.800218 4.99 40261 248.379 2.37E-02 3.18E-01 -3.15E-02 3.02E-01 4.40E-01
14 singlet -70.799861 5.00 40340 247.896 1.13E-01 5.22E-01 -4.46E-01 -6.72E-01 9.61E-01
15 singlet -70.799138 5.02 40499 246.925 4.07E-02 3.54E-01 3.31E-01 3.09E-01 5.75E-01
16 singlet -70.797594 5.06 40837 244.876 2.01E-01 4.71E-01 -1.10 -4.17E-01 1.27
17 singlet -70.796831 5.08 41005 243.875 2.00E-02 1.33E-01 3.18E-01 2.03E-01 4.00E-01
18 singlet -70.796317 5.10 41118 243.206 1.80E-01 -9.79E-01 -5.56E-01 -4.22E-01 1.20
19 singlet -70.795802 5.11 41231 242.540 1.91E-02 3.90E-01 -2.00E-02 1.08E-02 3.91E-01
20 singlet -70.792672 5.20 41918 238.566 1.58E-02 1.67E-01 -2.79E-01 -1.37E-01 3.53E-01
21 singlet -70.792569 5.20 41940 238.437 1.88E-02 2.85E-01 2.28E-01 1.18E-01 3.84E-01
22 singlet -70.791722 5.22 42126 237.385 1.49E-03 -8.57E-02 -5.32E-02 -3.82E-02 1.07E-01
23 singlet -70.790018 5.27 42500 235.296 8.15E-04 -4.62E-02 -2.09E-02 -6.11E-02 7.94E-02
24 singlet -70.788069 5.32 42928 232.951 2.67E-03 -6.22E-02 -1.19E-01 4.87E-02 1.43E-01
25 singlet -70.787623 5.33 43026 232.421 8.70E-03 1.79E-01 7.61E-02 1.68E-01 2.58E-01
26 singlet -70.786733 5.36 43221 231.371 3.21E-01 -1.34 -6.49E-01 -4.52E-01 1.56
27 singlet -70.786395 5.37 43295 230.974 6.17E-04 -6.19E-03 -2.74E-02 6.24E-02 6.84E-02
28 singlet -70.785933 5.38 43397 230.434 2.94E-02 2.47E-01 -1.62E-01 -3.68E-01 4.72E-01
29 singlet -70.781811 5.49 44301 225.729 5.25E-03 -6.36E-02 8.37E-03 1.86E-01 1.97E-01
30 singlet -70.781255 5.51 44423 225.109 6.89E-02 3.13E-01 -2.28E-01 -6.00E-01 7.14E-01
31 singlet -70.777261 5.62 45300 220.753 3.90E-02 5.23E-01 3.42E-02 9.05E-02 5.32E-01
32 singlet -70.776476 5.64 45472 219.917 1.11E-03 2.77E-02 5.59E-03 8.53E-02 8.99E-02
33 singlet -70.776114 5.65 45552 219.533 5.44E-02 -1.24E-01 5.27E-01 -3.15E-01 6.27E-01
34 singlet -70.775649 5.66 45654 219.043 6.05E-02 8.91E-02 -5.82E-01 2.97E-01 6.60E-01
35 singlet -70.775110 5.67 45772 218.477 9.83E-03 -8.93E-02 -2.24E-01 1.11E-01 2.66E-01
36 singlet -70.774709 5.69 45860 218.057 2.99E-03 1.92E-02 9.68E-02 1.08E-01 1.46E-01
37 singlet -70.773787 5.71 46062 217.099 1.40E-02 7.97E-02 -1.81E-01 -2.47E-01 3.17E-01
38 singlet -70.772825 5.74 46273 216.109 2.09E-02 -9.36E-02 -1.63E-01 -3.36E-01 3.85E-01
39 singlet -70.772517 5.75 46341 215.793 6.43E-02 2.72E-01 5.84E-01 2.01E-01 6.75E-01
40 singlet -70.772107 5.76 46431 215.375 1.19E-02 -2.76E-01 -4.64E-02 -7.88E-02 2.91E-01
41 singlet -70.771589 5.77 46545 214.849 3.23E-04 -3.33E-02 -5.15E-03 3.38E-02 4.78E-02
42 singlet -70.770215 5.81 46846 213.466 1.02E-03 5.55E-02 -3.84E-02 5.14E-02 8.49E-02
43 singlet -70.769811 5.82 46935 213.063 4.41E-03 1.48E-01 -3.25E-02 8.82E-02 1.76E-01
44 singlet -70.769476 5.83 47009 212.729 3.68E-02 -3.43E-01 -3.35E-01 -1.67E-01 5.08E-01
45 singlet -70.768542 5.85 47214 211.805 2.98E-02 3.57E-01 2.84E-01 1.20E-02 4.56E-01
46 singlet -70.767542 5.88 47433 210.826 3.39E-03 1.39E-01 -5.75E-02 -2.80E-02 1.53E-01
47 singlet -70.765679 5.93 47842 209.024 4.61E-02 4.24E-02 -4.97E-01 2.60E-01 5.63E-01
48 singlet -70.765286 5.94 47928 208.647 7.94E-02 2.64E-01 -6.23E-01 2.96E-01 7.38E-01
49 singlet -70.764845 5.95 48025 208.228 4.45E-02 -2.03E-01 4.33E-01 -2.75E-01 5.52E-01
50 singlet -70.764402 5.97 48122 207.807 6.34E-02 -2.39E-01 5.13E-01 -3.36E-01 6.59E-01
51 singlet -70.764338 5.97 48136 207.746 1.18E-01 4.92E-01 6.73E-01 3.36E-01 8.99E-01
52 singlet -70.763627 5.99 48292 207.074 4.40E-03 1.31E-01 5.48E-02 9.90E-02 1.73E-01
53 singlet -70.763010 6.00 48428 206.495 6.29E-02 -2.65E-01 -5.06E-01 -3.17E-01 6.53E-01
54 singlet -70.761272 6.05 48809 204.882 3.23E-03 6.15E-02 -1.33E-01 -1.06E-02 1.47E-01
55 singlet -70.760902 6.06 48890 204.541 5.28E-02 -6.51E-02 -5.70E-01 1.61E-01 5.96E-01
56 singlet -70.760809 6.06 48911 204.456 2.66E-02 -2.78E-01 -2.42E-02 -3.18E-01 4.23E-01
57 singlet -70.760455 6.07 48988 204.132 7.34E-03 -1.43E-01 -1.12E-01 -1.27E-01 2.22E-01
58 singlet -70.759180 6.11 49268 202.973 7.05E-04 4.65E-02 4.81E-02 1.49E-02 6.87E-02
59 singlet -70.758572 6.12 49402 202.424 5.02E-02 9.41E-02 4.12E-01 3.94E-01 5.78E-01
60 singlet -70.757019 6.17 49743 201.037 7.64E-03 -1.81E-01 -7.64E-03 1.32E-01 2.24E-01
61 singlet -70.756802 6.17 49790 200.845 7.17E-03 -9.02E-02 1.97E-01 1.17E-02 2.17E-01
62 singlet -70.756330 6.19 49894 200.428 1.50E-03 2.68E-02 -8.14E-02 -5.05E-02 9.95E-02
63 singlet -70.755796 6.20 50011 199.958 3.24E-03 -9.84E-02 -5.89E-02 9.06E-02 1.46E-01
64 singlet -70.755588 6.21 50057 199.776 1.14E-02 -6.60E-02 3.22E-02 2.64E-01 2.74E-01
65 singlet -70.754753 6.23 50240 199.047 2.53E-03 6.43E-02 -8.33E-02 -7.41E-02 1.28E-01
66 singlet -70.754494 6.24 50297 198.822 1.07E-02 -2.01E-01 -2.08E-02 1.71E-01 2.65E-01
67 singlet -70.754400 6.24 50317 198.741 1.14E-02 -9.50E-02 7.74E-02 2.44E-01 2.73E-01
68 singlet -70.754132 6.25 50376 198.509 1.45E-02 1.26E-01 -2.34E-01 -1.56E-01 3.08E-01
69 singlet -70.753708 6.26 50469 198.143 1.39E-02 2.03E-03 2.86E-01 -9.51E-02 3.01E-01
70 singlet -70.752367 6.29 50764 196.994 8.25E-03 -2.19E-01 -5.36E-03 -7.22E-02 2.31E-01
71 singlet -70.751894 6.31 50867 196.592 5.30E-03 1.64E-01 1.76E-02 -8.29E-02 1.85E-01
72 singlet -70.751172 6.33 51026 195.981 3.25E-02 -5.74E-02 2.40E-01 3.85E-01 4.57E-01
73 singlet -70.750630 6.34 51145 195.525 1.17E-03 -7.55E-02 -5.04E-03 -4.29E-02 8.70E-02
74 singlet -70.750396 6.35 51196 195.329 8.27E-03 -1.94E-01 1.23E-01 1.51E-02 2.30E-01
75 singlet -70.749710 6.37 51347 194.756 6.51E-03 -1.89E-02 -1.44E-01 -1.42E-01 2.04E-01
76 singlet -70.749578 6.37 51376 194.646 6.85E-03 1.56E-01 -3.55E-02 1.34E-01 2.09E-01
77 singlet -70.749414 6.37 51412 194.510 1.66E-03 -5.48E-02 4.07E-02 7.72E-02 1.03E-01
78 singlet -70.748964 6.39 51510 194.138 1.90E-03 -6.21E-02 8.52E-02 -3.25E-02 1.10E-01
79 singlet -70.748908 6.39 51523 194.091 3.49E-03 -2.14E-02 -1.37E-01 5.35E-02 1.49E-01
80 singlet -70.748286 6.40 51659 193.579 3.40E-03 -3.62E-02 -3.25E-02 -1.38E-01 1.47E-01
81 singlet -70.747856 6.42 51754 193.225 1.54E-02 2.98E-02 -2.76E-01 -1.42E-01 3.13E-01
82 singlet -70.747463 6.43 51840 192.904 3.90E-02 -1.06E-01 4.16E-01 2.51E-01 4.98E-01
83 singlet -70.747295 6.43 51877 192.767 3.37E-03 8.05E-03 9.72E-02 1.08E-01 1.46E-01
84 singlet -70.746248 6.46 52106 191.917 6.13E-02 1.02E-01 -5.70E-01 -2.27E-01 6.22E-01
85 singlet -70.745530 6.48 52264 191.338 4.07E-03 7.42E-02 -1.41E-01 1.21E-02 1.60E-01
86 singlet -70.745363 6.48 52301 191.204 7.78E-04 -6.61E-03 -5.92E-02 -3.67E-02 6.99E-02
87 singlet -70.744989 6.49 52383 190.904 1.42E-02 -5.62E-02 2.49E-01 1.55E-01 2.99E-01
88 singlet -70.744427 6.51 52506 190.456 1.14E-02 -5.93E-02 2.27E-01 1.27E-01 2.67E-01
89 singlet -70.743678 6.53 52671 189.861 4.75E-02 -4.87E-02 4.51E-01 3.01E-01 5.45E-01
90 singlet -70.743062 6.55 52806 189.376 3.30E-02 1.34E-01 3.97E-01 1.72E-01 4.53E-01
91 singlet -70.742184 6.57 52999 188.686 7.61E-02 4.90E-02 -1.67E-01 -6.65E-01 6.87E-01
92 singlet -70.740869 6.61 53287 187.665 5.67E-02 -3.46E-01 4.58E-01 1.40E-01 5.92E-01
93 singlet -70.740106 6.63 53454 187.077 2.75E-02 -1.04E-01 3.18E-01 2.40E-01 4.12E-01
94 singlet -70.739794 6.64 53523 186.838 7.31E-03 6.27E-02 1.93E-01 5.96E-02 2.12E-01
95 singlet -70.739492 6.64 53589 186.606 1.65E-02 -1.02E-01 -2.67E-01 -1.39E-01 3.18E-01
96 singlet -70.738923 6.66 53714 186.173 5.03E-01 1.26E-01 1.65 -5.85E-01 1.75
97 singlet -70.738634 6.67 53778 185.953 1.42E-01 -1.57E-01 8.15E-01 4.30E-01 9.35E-01
98 singlet -70.738377 6.67 53834 185.758 7.22E-03 1.12E-01 -1.09E-01 1.40E-01 2.10E-01
99 singlet -70.738206 6.68 53872 185.629 1.00E-02 -1.97E-01 5.67E-02 1.39E-01 2.48E-01
100 singlet -70.737607 6.70 54003 185.177 1.87E-02 -1.72E-02 -2.42E-01 2.34E-01 3.37E-01
101 singlet -70.737342 6.70 54061 184.978 1.01E-02 1.79E-01 -8.59E-02 -1.49E-01 2.49E-01
102 singlet -70.736930 6.71 54152 184.669 3.19E-02 3.02E-01 -3.20E-01 -3.20E-04 4.40E-01
103 singlet -70.736851 6.72 54169 184.610 2.61E-02 -1.39E-01 -3.34E-01 -1.66E-01 3.98E-01
104 singlet -70.736392 6.73 54270 184.267 8.11E-02 2.14E-02 -6.97E-01 -7.06E-02 7.01E-01
105 singlet -70.736089 6.74 54336 184.041 7.02E-02 -4.34E-01 4.79E-01 -8.04E-02 6.52E-01
106 singlet -70.735756 6.75 54409 183.794 4.36E-03 3.67E-02 -1.03E-01 -1.19E-01 1.62E-01
107 singlet -70.735391 6.76 54489 183.524 9.75E-02 -6.95E-01 -3.25E-01 -1.27E-02 7.67E-01
108 singlet -70.734877 6.77 54602 183.145 3.35E-02 3.91E-01 4.83E-02 -2.16E-01 4.50E-01
109 singlet -70.734529 6.78 54678 182.889 3.38E-02 1.82E-01 3.86E-01 -1.44E-01 4.51E-01
110 singlet -70.733887 6.80 54819 182.419 5.11E-02 -2.70E-02 2.70E-01 -4.82E-01 5.53E-01
111 singlet -70.733556 6.81 54892 182.178 3.07E-03 -8.46E-02 5.10E-02 9.31E-02 1.35E-01
112 singlet -70.733032 6.82 55007 181.796 2.33E-03 1.06E-01 5.04E-02 6.21E-03 1.18E-01
113 singlet -70.732551 6.83 55113 181.448 7.75E-03 1.08E-01 -1.24E-01 1.38E-01 2.15E-01
114 singlet -70.732323 6.84 55163 181.284 8.62E-02 4.40E-01 -5.45E-01 1.52E-01 7.17E-01
115 singlet -70.732021 6.85 55229 181.066 8.24E-03 -1.27E-01 1.70E-01 6.37E-02 2.21E-01
116 singlet -70.731972 6.85 55240 181.031 1.58E-02 -2.31E-01 1.83E-01 -8.65E-02 3.07E-01
117 singlet -70.731838 6.85 55269 180.935 8.39E-03 5.41E-02 1.67E-01 1.38E-01 2.23E-01
118 singlet -70.731805 6.85 55276 180.911 4.07E-03 1.31E-03 1.51E-01 -3.59E-02 1.55E-01
119 singlet -70.731642 6.86 55312 180.794 1.03E-02 -6.56E-02 1.79E-01 -1.58E-01 2.48E-01
120 singlet -70.731505 6.86 55342 180.696 1.46E-02 1.06E-03 2.58E-01 -1.43E-01 2.95E-01
121 singlet -70.731123 6.87 55426 180.422 2.36E-02 2.01E-01 -2.76E-01 1.53E-01 3.74E-01
122 singlet -70.730952 6.88 55464 180.300 4.25E-02 -4.52E-02 2.85E-01 -4.11E-01 5.02E-01
123 singlet -70.730910 6.88 55473 180.271 2.31E-03 -8.87E-02 -4.51E-02 6.21E-02 1.17E-01
124 singlet -70.730815 6.88 55494 180.203 1.71E-02 2.18E-01 -2.03E-01 1.12E-01 3.19E-01
125 singlet -70.730693 6.88 55520 180.116 1.41E-02 -1.12E-01 2.66E-01 1.12E-02 2.89E-01
126 singlet -70.730278 6.89 55612 179.821 1.27E-02 8.16E-02 1.96E-01 -1.74E-01 2.74E-01
127 singlet -70.729708 6.91 55737 179.417 1.85E-01 3.63E-01 -6.89E-01 6.98E-01 1.04
128 singlet -70.729434 6.92 55797 179.223 2.19E-02 1.58E-01 -3.21E-01 2.75E-02 3.59E-01
129 singlet -70.729075 6.93 55875 178.971 2.06E-02 2.29E-01 -2.51E-01 7.91E-02 3.49E-01
130 singlet -70.728984 6.93 55896 178.907 7.90E-02 1.73E-01 -5.19E-01 4.06E-01 6.82E-01
131 singlet -70.728673 6.94 55964 178.689 1.53E-02 1.36E-01 2.38E-01 -1.21E-01 3.00E-01
132 singlet -70.728453 6.94 56012 178.535 5.37E-03 -1.91E-02 -8.96E-02 1.52E-01 1.77E-01
133 singlet -70.728150 6.95 56079 178.323 5.73E-02 -1.60E-01 5.25E-01 -1.85E-01 5.80E-01
134 singlet -70.727883 6.96 56137 178.137 5.20E-03 6.02E-02 1.63E-01 -1.41E-02 1.74E-01
135 singlet -70.727737 6.96 56169 178.036 1.82E-02 -7.91E-02 2.52E-01 -1.92E-01 3.26E-01
136 singlet -70.727688 6.97 56180 178.001 5.93E-03 -5.56E-02 -1.76E-01 -2.69E-02 1.86E-01
137 singlet -70.726918 6.99 56349 177.467 1.87E-01 -1.82E-01 9.72E-01 -3.38E-01 1.04
138 singlet -70.726212 7.01 56504 176.981 1.79E-02 -1.09E-01 3.01E-01 -3.79E-02 3.23E-01
139 singlet -70.726009 7.01 56548 176.842 2.69E-02 1.06E-01 1.46E-01 -3.52E-01 3.95E-01
140 singlet -70.725449 7.03 56671 176.458 1.09E-02 -1.50E-01 -4.03E-02 1.99E-01 2.52E-01
141 singlet -70.725106 7.04 56747 176.224 1.18E-02 7.07E-02 1.76E-01 -1.80E-01 2.61E-01
142 singlet -70.724168 7.06 56953 175.587 1.24E-02 7.01E-02 -2.26E-01 1.26E-01 2.68E-01
143 singlet -70.723348 7.08 57132 175.034 1.59E-04 2.19E-02 1.95E-02 7.55E-03 3.03E-02
144 singlet -70.722739 7.10 57266 174.625 6.21E-03 -7.87E-02 1.53E-01 7.78E-02 1.88E-01
145 singlet -70.721791 7.13 57474 173.993 6.39E-03 4.51E-02 1.85E-01 4.85E-03 1.91E-01
146 singlet -70.721715 7.13 57491 173.943 8.38E-04 3.59E-02 5.51E-02 2.17E-02 6.92E-02
147 singlet -70.721212 7.14 57601 173.609 2.99E-02 -2.38E-01 -3.26E-01 8.74E-02 4.13E-01
148 singlet -70.721065 7.15 57634 173.512 3.37E-02 3.98E-01 1.24E-01 1.38E-01 4.39E-01
149 singlet -70.720647 7.16 57725 173.236 2.49E-02 1.50E-01 -1.66E-01 -3.03E-01 3.77E-01
150 singlet -70.719708 7.18 57931 172.620 6.64E-03 -7.63E-02 -1.76E-01 -2.64E-02 1.94E-01
151 singlet -70.719631 7.18 57948 172.570 6.29E-02 5.96E-01 2.17E-02 3.33E-02 5.97E-01
152 singlet -70.719361 7.19 58008 172.393 1.47E-02 -2.75E-01 3.40E-02 -8.27E-02 2.89E-01
153 singlet -70.719233 7.20 58036 172.310 1.24E-02 1.27E-01 2.30E-01 2.80E-02 2.65E-01
154 singlet -70.718197 7.22 58263 171.637 3.43E-03 -1.33E-01 -2.83E-02 2.55E-02 1.39E-01
155 singlet -70.718055 7.23 58294 171.546 8.34E-03 -1.30E-01 -2.40E-02 -1.71E-01 2.17E-01
156 singlet -70.718047 7.23 58296 171.541 2.26E-02 2.40E-01 -6.84E-02 2.55E-01 3.57E-01
157 singlet -70.717867 7.23 58335 171.424 1.26E-02 -1.63E-01 -1.60E-01 1.37E-01 2.67E-01
158 singlet -70.717654 7.24 58382 171.287 3.46E-02 -4.40E-01 -2.96E-03 2.62E-02 4.41E-01
159 singlet -70.716565 7.27 58621 170.588 6.94E-02 4.78E-01 -3.34E-02 4.00E-01 6.24E-01
160 singlet -70.716320 7.27 58675 170.433 1.11E-02 1.59E-01 1.89E-01 -3.86E-02 2.50E-01
161 singlet -70.716176 7.28 58707 170.341 6.65E-03 -1.25E-01 1.25E-01 -7.51E-02 1.93E-01
162 singlet -70.715932 7.29 58760 170.185 1.30E-02 4.22E-02 1.27E-01 2.34E-01 2.70E-01
163 singlet -70.715723 7.29 58806 170.053 4.64E-03 -1.49E-01 -1.78E-02 5.68E-02 1.61E-01
164 singlet -70.715502 7.30 58854 169.913 6.08E-03 -1.30E-01 -7.38E-02 1.07E-01 1.84E-01
165 singlet -70.715279 7.30 58903 169.771 1.49E-03 2.84E-02 4.59E-02 -7.37E-02 9.13E-02
166 singlet -70.715018 7.31 58961 169.606 1.40E-03 -6.63E-02 -3.49E-02 -4.74E-02 8.87E-02
167 singlet -70.714721 7.32 59026 169.419 8.01E-03 -1.09E-01 -1.06E-01 1.45E-01 2.11E-01
168 singlet -70.714544 7.32 59065 169.307 6.17E-03 4.34E-03 -1.19E-01 -1.42E-01 1.85E-01
169 singlet -70.714285 7.33 59121 169.145 1.62E-02 2.49E-01 -5.60E-02 1.58E-01 3.00E-01
170 singlet -70.713999 7.34 59184 168.966 3.70E-03 7.83E-02 2.57E-02 -1.17E-01 1.43E-01
171 singlet -70.713812 7.34 59225 168.848 9.86E-03 -8.93E-02 -1.44E-01 -1.61E-01 2.34E-01
172 singlet -70.713492 7.35 59296 168.648 1.40E-02 -2.14E-01 1.64E-01 -7.07E-02 2.79E-01
173 singlet -70.713117 7.36 59378 168.414 2.64E-02 3.05E-01 2.21E-01 -6.77E-02 3.82E-01
174 singlet -70.713014 7.36 59400 168.351 2.99E-02 -2.92E-01 1.97E-01 2.03E-01 4.07E-01
175 singlet -70.712918 7.37 59422 168.291 1.77E-03 -7.59E-02 5.47E-03 -6.33E-02 9.90E-02
176 singlet -70.712201 7.39 59579 167.846 3.45E-03 -1.04E-01 -5.14E-02 -7.41E-02 1.38E-01
177 singlet -70.712117 7.39 59597 167.794 1.50E-03 -8.54E-02 2.10E-03 -3.16E-02 9.11E-02
178 singlet -70.711975 7.39 59628 167.707 1.39E-03 3.96E-02 2.62E-02 -7.36E-02 8.76E-02
179 singlet -70.711651 7.40 59700 167.507 8.10E-03 1.84E-01 -9.39E-02 4.27E-02 2.11E-01
180 singlet -70.710927 7.42 59859 167.062 8.57E-03 5.98E-02 -2.06E-01 3.21E-02 2.17E-01
181 singlet -70.710505 7.43 59951 166.804 3.20E-03 -1.27E-01 1.70E-02 -3.31E-02 1.32E-01
182 singlet -70.710128 7.44 60034 166.574 6.48E-03 -1.42E-01 -7.48E-02 -9.80E-02 1.88E-01
183 singlet -70.709414 7.46 60191 166.140 5.03E-03 1.31E-01 5.87E-02 8.27E-02 1.65E-01
184 singlet -70.709361 7.46 60202 166.109 1.18E-03 4.56E-02 6.02E-02 2.79E-02 8.06E-02
185 singlet -70.709051 7.47 60270 165.921 1.71E-03 -9.33E-02 1.91E-02 -1.74E-02 9.68E-02
186 singlet -70.708854 7.48 60313 165.802 1.44E-03 -5.38E-02 2.08E-03 7.07E-02 8.89E-02
187 singlet -70.708392 7.49 60415 165.524 6.34E-03 -1.80E-01 -2.77E-02 -3.28E-02 1.85E-01
188 singlet -70.707878 7.50 60528 165.215 6.25E-03 -4.46E-02 -1.25E-01 -1.27E-01 1.84E-01
189 singlet -70.707579 7.51 60593 165.036 1.19E-02 -2.20E-01 -1.07E-01 -6.72E-02 2.54E-01
190 singlet -70.707491 7.51 60613 164.984 7.91E-03 -1.94E-01 -7.07E-02 1.62E-02 2.07E-01
191 singlet -70.707040 7.53 60712 164.715 7.46E-03 1.71E-01 -8.46E-02 6.18E-02 2.01E-01
192 singlet -70.706736 7.54 60778 164.534 5.54E-02 4.71E-01 2.78E-01 3.49E-02 5.48E-01
193 singlet -70.706662 7.54 60795 164.490 9.78E-04 -6.89E-02 2.33E-02 -1.06E-03 7.28E-02
194 singlet -70.706508 7.54 60828 164.399 9.44E-03 -1.56E-01 1.57E-01 -4.19E-02 2.26E-01
195 singlet -70.706393 7.54 60854 164.330 3.81E-02 2.71E-01 3.61E-01 4.43E-02 4.54E-01
196 singlet -70.706099 7.55 60918 164.156 4.27E-04 -2.17E-02 3.90E-02 -1.77E-02 4.80E-02
197 singlet -70.705897 7.56 60963 164.037 7.17E-03 -1.56E-01 7.70E-02 9.15E-02 1.96E-01
198 singlet -70.705755 7.56 60994 163.953 6.99E-02 -6.06E-01 2.99E-02 9.34E-02 6.14E-01
199 singlet -70.704945 7.58 61172 163.476 3.23E-02 -3.06E-01 -1.79E-01 -2.19E-01 4.17E-01
200 singlet -70.704703 7.59 61225 163.335 1.44E-03 -7.01E-02 -5.00E-02 1.82E-02 8.80E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 104a -1.1385 14.94
99a -6.7103 105a -0.9468 7.05
99a -6.7103 106a -0.8836 26.09
99a -6.7103 107a -0.7357 1.81
100a -6.6905 104a -1.1385 29.3
100a -6.6905 105a -0.9468 9.77
100a -6.6905 106a -0.8836 5.79
102a -6.2766 104a -1.1385 2.07

2 singlet∆E (eV): 4.13Osc. strength : 8.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 104a -1.1385 28.42
99a -6.7103 105a -0.9468 5.84
99a -6.7103 106a -0.8836 9.29
100a -6.6905 104a -1.1385 15.55
100a -6.6905 105a -0.9468 1.83
100a -6.6905 106a -0.8836 32.99
100a -6.6905 107a -0.7357 2.05
101a -6.6205 104a -1.1385 1.04

3 singlet∆E (eV): 4.24Osc. strength : 3.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 104a -1.1385 1.08
103a -6.1241 104a -1.1385 96.15

4 singlet∆E (eV): 4.42Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 105a -0.9468 1.09
103a -6.1241 105a -0.9468 94.96
103a -6.1241 106a -0.8836 1.41

5 singlet∆E (eV): 4.50Osc. strength : 2.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2766 104a -1.1385 77.78
103a -6.1241 107a -0.7357 14.59

6 singlet∆E (eV): 4.52Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2766 104a -1.1385 13.61
103a -6.1241 106a -0.8836 22.91
103a -6.1241 107a -0.7357 57

7 singlet∆E (eV): 4.60Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2766 104a -1.1385 1.43
102a -6.2766 105a -0.9468 10.1
103a -6.1241 106a -0.8836 62.13
103a -6.1241 107a -0.7357 21.98

8 singlet∆E (eV): 4.69Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.2766 106a -0.8836 41.06
102a -6.2766 107a -0.7357 54.87

9 singlet∆E (eV): 4.74Osc. strength : 1.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 105a -0.9468 1.26
101a -6.6205 104a -1.1385 27
102a -6.2766 105a -0.9468 47.76
102a -6.2766 106a -0.8836 4.06
102a -6.2766 107a -0.7357 2.76
102a -6.2766 109a -0.2212 4.04
103a -6.1241 106a -0.8836 6.5

10 singlet∆E (eV): 4.79Osc. strength : 7.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6205 104a -1.1385 2.82
102a -6.2766 105a -0.9468 2.94
102a -6.2766 106a -0.8836 49.6
102a -6.2766 107a -0.7357 34.92
102a -6.2766 108a -0.4407 1.69
102a -6.2766 109a -0.2212 1.39

11 singlet∆E (eV): 4.86Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 104a -1.1385 1.38
93a -8.3590 106a -0.8836 1.58
96a -7.4054 107a -0.7357 3.02
98a -7.1621 108a -0.4407 1.07
101a -6.6205 107a -0.7357 7.24
103a -6.1241 108a -0.4407 79.6

12 singlet∆E (eV): 4.87Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 104a -1.1385 1.02
97a -7.3392 104a -1.1385 7.11
97a -7.3392 105a -0.9468 12.45
101a -6.6205 104a -1.1385 30.55
101a -6.6205 105a -0.9468 3.86
101a -6.6205 109a -0.2212 1.99
102a -6.2766 105a -0.9468 1.51
102a -6.2766 108a -0.4407 1.53
102a -6.2766 109a -0.2212 34.52

13 singlet∆E (eV): 4.99Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 108a -0.4407 1.92
99a -6.7103 107a -0.7357 2.07
100a -6.6905 107a -0.7357 1.14
100a -6.6905 108a -0.4407 1.34
101a -6.6205 106a -0.8836 20.97
101a -6.6205 107a -0.7357 41.84
102a -6.2766 108a -0.4407 18.28
103a -6.1241 108a -0.4407 5.37

14 singlet∆E (eV): 5.00Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 105a -0.9468 2.41
101a -6.6205 104a -1.1385 5.24
101a -6.6205 105a -0.9468 84.74
102a -6.2766 105a -0.9468 1.09

15 singlet∆E (eV): 5.02Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 107a -0.7357 1.32
99a -6.7103 107a -0.7357 4.58
101a -6.6205 104a -1.1385 1.73
101a -6.6205 106a -0.8836 12.91
101a -6.6205 107a -0.7357 9.02
101a -6.6205 108a -0.4407 1.91
102a -6.2766 105a -0.9468 1.52
102a -6.2766 107a -0.7357 2.17
102a -6.2766 108a -0.4407 57.12
103a -6.1241 108a -0.4407 1.1

16 singlet∆E (eV): 5.06Osc. strength : 2.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 104a -1.1385 5.48
97a -7.3392 105a -0.9468 8.37
99a -6.7103 107a -0.7357 3.83
100a -6.6905 104a -1.1385 1.53
100a -6.6905 105a -0.9468 1.26
100a -6.6905 107a -0.7357 2.29
101a -6.6205 104a -1.1385 20.72
101a -6.6205 105a -0.9468 3.42
101a -6.6205 106a -0.8836 2.36
102a -6.2766 104a -1.1385 1.82

17 singlet∆E (eV): 5.08Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 107a -0.7357 2.43
99a -6.7103 108a -0.4407 17.58
100a -6.6905 106a -0.8836 5.04
100a -6.6905 107a -0.7357 61.94
101a -6.6205 104a -1.1385 1.54
101a -6.6205 108a -0.4407 1.73
102a -6.2766 105a -0.9468 1.85
102a -6.2766 108a -0.4407 1.87

18 singlet∆E (eV): 5.10Osc. strength : 1.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 106a -0.8836 1.47
99a -6.7103 107a -0.7357 2.21
100a -6.6905 108a -0.4407 2.08
101a -6.6205 106a -0.8836 47.63
101a -6.6205 107a -0.7357 30.14
102a -6.2766 106a -0.8836 1.01
102a -6.2766 108a -0.4407 2.64
103a -6.1241 108a -0.4407 2.37

19 singlet∆E (eV): 5.11Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 106a -0.8836 3.25
99a -6.7103 107a -0.7357 52.39
100a -6.6905 107a -0.7357 2.99
100a -6.6905 108a -0.4407 19.62
101a -6.6205 106a -0.8836 5.6
101a -6.6205 107a -0.7357 2.6
102a -6.2766 108a -0.4407 7.52

20 singlet∆E (eV): 5.20Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 104a -1.1385 14.82
99a -6.7103 105a -0.9468 12.33
99a -6.7103 106a -0.8836 11.55
100a -6.6905 104a -1.1385 29.43
100a -6.6905 105a -0.9468 23.81
100a -6.6905 106a -0.8836 1.78
103a -6.1241 110a -0.1166 2.97

21 singlet∆E (eV): 5.20Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6905 104a -1.1385 1.22
101a -6.6205 111a 0.0987 4.03
102a -6.2766 111a 0.0987 1.21
103a -6.1241 110a -0.1166 84.5
103a -6.1241 112a 0.2046 1.82

22 singlet∆E (eV): 5.22Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 104a -1.1385 35.31
99a -6.7103 105a -0.9468 13.46
99a -6.7103 106a -0.8836 5.14
100a -6.6905 104a -1.1385 16.35
100a -6.6905 105a -0.9468 5.19
100a -6.6905 106a -0.8836 20.73
100a -6.6905 107a -0.7357 1.32

23 singlet∆E (eV): 5.27Osc. strength : 8.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 106a -0.8836 1.05
98a -7.1621 107a -0.7357 10.1
99a -6.7103 108a -0.4407 1.35
101a -6.6205 108a -0.4407 76.84
102a -6.2766 108a -0.4407 4.09
103a -6.1241 107a -0.7357 1.15

24 singlet∆E (eV): 5.32Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 105a -0.9468 19.65
99a -6.7103 106a -0.8836 18.95
100a -6.6905 104a -1.1385 2.87
100a -6.6905 105a -0.9468 48.84
100a -6.6905 106a -0.8836 6.2

25 singlet∆E (eV): 5.33Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 104a -1.1385 1.09
99a -6.7103 104a -1.1385 2.71
99a -6.7103 105a -0.9468 37.75
99a -6.7103 106a -0.8836 20.25
99a -6.7103 107a -0.7357 1.37
100a -6.6905 104a -1.1385 1.75
100a -6.6905 105a -0.9468 6.33
100a -6.6905 106a -0.8836 24.33
100a -6.6905 107a -0.7357 1.46

26 singlet∆E (eV): 5.36Osc. strength : 3.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 106a -0.8836 6.43
98a -7.1621 104a -1.1385 80.91
98a -7.1621 105a -0.9468 3

27 singlet∆E (eV): 5.37Osc. strength : 6.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6205 110a -0.1166 1.08
102a -6.2766 110a -0.1166 1.68
103a -6.1241 109a -0.2212 90.48
103a -6.1241 111a 0.0987 4.61

28 singlet∆E (eV): 5.38Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.6205 110a -0.1166 12.04
101a -6.6205 112a 0.2046 1.06
102a -6.2766 110a -0.1166 24.64
103a -6.1241 109a -0.2212 7.52
103a -6.1241 111a 0.0987 49.18

29 singlet∆E (eV): 5.49Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 104a -1.1385 5.57
98a -7.1621 106a -0.8836 3.74
101a -6.6205 110a -0.1166 5.86
102a -6.2766 110a -0.1166 47.48
102a -6.2766 112a 0.2046 12.15
102a -6.2766 115a 0.6468 1.57
103a -6.1241 111a 0.0987 16.77

30 singlet∆E (eV): 5.51Osc. strength : 6.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 104a -1.1385 46.45
96a -7.4054 105a -0.9468 1.96
98a -7.1621 105a -0.9468 1.45
98a -7.1621 106a -0.8836 30.96
101a -6.6205 110a -0.1166 1.17
102a -6.2766 110a -0.1166 5.71
102a -6.2766 112a 0.2046 2.58
103a -6.1241 111a 0.0987 1.04

31 singlet∆E (eV): 5.62Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 104a -1.1385 1.05
96a -7.4054 105a -0.9468 1.17
96a -7.4054 106a -0.8836 2.28
98a -7.1621 104a -1.1385 6.41
98a -7.1621 105a -0.9468 82.94
103a -6.1241 105a -0.9468 1.05

32 singlet∆E (eV): 5.64Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 107a -0.7357 17.12
99a -6.7103 108a -0.4407 9.57
99a -6.7103 111a 0.0987 3.96
100a -6.6905 107a -0.7357 7.16
100a -6.6905 108a -0.4407 49.91
100a -6.6905 110a -0.1166 6.06

33 singlet∆E (eV): 5.65Osc. strength : 5.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 108a -0.4407 8.16
99a -6.7103 110a -0.1166 23.7
99a -6.7103 111a 0.0987 14.72
99a -6.7103 112a 0.2046 1.37
99a -6.7103 113a 0.3692 1.09
100a -6.6905 107a -0.7357 2.95
100a -6.6905 110a -0.1166 20.06
100a -6.6905 111a 0.0987 10.31
100a -6.6905 112a 0.2046 1.17
102a -6.2766 111a 0.0987 3.04

34 singlet∆E (eV): 5.66Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 107a -0.7357 2.23
99a -6.7103 110a -0.1166 19.53
99a -6.7103 111a 0.0987 11.97
99a -6.7103 112a 0.2046 1.03
99a -6.7103 114a 0.5638 1.52
100a -6.6905 108a -0.4407 6.27
100a -6.6905 110a -0.1166 22.8
100a -6.6905 111a 0.0987 21.91
100a -6.6905 112a 0.2046 1.07
100a -6.6905 114a 0.5638 2.37

35 singlet∆E (eV): 5.67Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 104a -1.1385 2.1
98a -7.1621 106a -0.8836 1.97
98a -7.1621 107a -0.7357 2.1
99a -6.7103 107a -0.7357 5.83
99a -6.7103 108a -0.4407 53.16
99a -6.7103 110a -0.1166 3.31
100a -6.6905 107a -0.7357 11.89
100a -6.6905 108a -0.4407 12.93
100a -6.6905 111a 0.0987 2.12
101a -6.6205 108a -0.4407 1.1

36 singlet∆E (eV): 5.69Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 104a -1.1385 26.32
98a -7.1621 106a -0.8836 38.56
98a -7.1621 107a -0.7357 16.26
99a -6.7103 108a -0.4407 5.21
100a -6.6905 110a -0.1166 1.06
101a -6.6205 104a -1.1385 1.33
101a -6.6205 108a -0.4407 3.45

37 singlet∆E (eV): 5.71Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 104a -1.1385 10.98
96a -7.4054 105a -0.9468 13.6
96a -7.4054 108a -0.4407 2.29
98a -7.1621 106a -0.8836 7.33
98a -7.1621 107a -0.7357 51.1
101a -6.6205 108a -0.4407 4.24
103a -6.1241 113a 0.3692 1.18

38 singlet∆E (eV): 5.74Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 104a -1.1385 8.23
98a -7.1621 107a -0.7357 1.29
98a -7.1621 110a -0.1166 1.8
101a -6.6205 109a -0.2212 2.15
101a -6.6205 110a -0.1166 1.04
101a -6.6205 111a 0.0987 2.98
102a -6.2766 109a -0.2212 3.09
102a -6.2766 111a 0.0987 20.09
102a -6.2766 112a 0.2046 1.27
102a -6.2766 114a 0.5638 1.02

39 singlet∆E (eV): 5.75Osc. strength : 6.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 104a -1.1385 51.6
97a -7.3392 105a -0.9468 1.19
98a -7.1621 110a -0.1166 1
101a -6.6205 109a -0.2212 4.07
101a -6.6205 111a 0.0987 1.2
102a -6.2766 109a -0.2212 12.62
102a -6.2766 111a 0.0987 16.58
103a -6.1241 112a 0.2046 1.16
103a -6.1241 113a 0.3692 1.33

40 singlet∆E (eV): 5.76Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 104a -1.1385 10.11
98a -7.1621 110a -0.1166 1.03
101a -6.6205 114a 0.5638 1.07
102a -6.2766 109a -0.2212 1.68
102a -6.2766 110a -0.1166 1.01
102a -6.2766 111a 0.0987 21.72
102a -6.2766 112a 0.2046 1.4
103a -6.1241 110a -0.1166 2.24
103a -6.1241 112a 0.2046 33.05
103a -6.1241 113a 0.3692 14.37

41 singlet∆E (eV): 5.77Osc. strength : 3.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.6905 110a -0.1166 1.1
101a -6.6205 110a -0.1166 10.02
102a -6.2766 110a -0.1166 11.25
102a -6.2766 112a 0.2046 52.33
103a -6.1241 111a 0.0987 11.74
103a -6.1241 112a 0.2046 4.29
103a -6.1241 113a 0.3692 1.7

42 singlet∆E (eV): 5.81Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 105a -0.9468 6.85
96a -7.4054 106a -0.8836 10.64
98a -7.1621 104a -1.1385 1.65
98a -7.1621 105a -0.9468 1.5
101a -6.6205 111a 0.0987 2.13
102a -6.2766 111a 0.0987 18.37
102a -6.2766 112a 0.2046 1.15
102a -6.2766 114a 0.5638 3.28
103a -6.1241 112a 0.2046 21.96
103a -6.1241 113a 0.3692 17.24

43 singlet∆E (eV): 5.82Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 105a -0.9468 58.15
97a -7.3392 105a -0.9468 1.41
98a -7.1621 105a -0.9468 1.47
98a -7.1621 106a -0.8836 6.31
98a -7.1621 107a -0.7357 5.99
101a -6.6205 105a -0.9468 2.26
101a -6.6205 109a -0.2212 3.49
102a -6.2766 111a 0.0987 1.65
103a -6.1241 112a 0.2046 5.72
103a -6.1241 113a 0.3692 3.99

44 singlet∆E (eV): 5.83Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 105a -0.9468 4.75
96a -7.4054 106a -0.8836 2.67
97a -7.3392 104a -1.1385 9.54
97a -7.3392 105a -0.9468 27.41
101a -6.6205 109a -0.2212 36.91
102a -6.2766 109a -0.2212 12.11

45 singlet∆E (eV): 5.85Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 105a -0.9468 5.67
96a -7.4054 106a -0.8836 68.22
98a -7.1621 104a -1.1385 3.06
98a -7.1621 105a -0.9468 3.17
98a -7.1621 106a -0.8836 1.4
98a -7.1621 107a -0.7357 1.11
98a -7.1621 108a -0.4407 1.19
101a -6.6205 106a -0.8836 1.31
103a -6.1241 112a 0.2046 3.63
103a -6.1241 113a 0.3692 4.41

46 singlet∆E (eV): 5.88Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 111a 0.0987 1.28
99a -6.7103 110a -0.1166 1.55
101a -6.6205 110a -0.1166 56.52
101a -6.6205 112a 0.2046 2.62
102a -6.2766 110a -0.1166 1.83
102a -6.2766 112a 0.2046 17.42
102a -6.2766 115a 0.6468 1.38
103a -6.1241 111a 0.0987 11.9

47 singlet∆E (eV): 5.93Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 104a -1.1385 1.21
94a -8.3141 107a -0.7357 1.03
95a -8.2096 107a -0.7357 1.79
95a -8.2096 108a -0.4407 1.11
96a -7.4054 107a -0.7357 14
98a -7.1621 110a -0.1166 6.6
101a -6.6205 111a 0.0987 26.77
102a -6.2766 111a 0.0987 1.97
102a -6.2766 114a 0.5638 4.18
103a -6.1241 112a 0.2046 5.86

48 singlet∆E (eV): 5.94Osc. strength : 7.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 107a -0.7357 1.26
91a -8.6854 108a -0.4407 1.86
92a -8.5391 104a -1.1385 2.93
92a -8.5391 107a -0.7357 1.93
93a -8.3590 106a -0.8836 2.08
93a -8.3590 107a -0.7357 1.7
94a -8.3141 107a -0.7357 9.44
95a -8.2096 104a -1.1385 2.23
95a -8.2096 107a -0.7357 9.12
95a -8.2096 108a -0.4407 6.75

49 singlet∆E (eV): 5.95Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 107a -0.7357 6.62
92a -8.5391 107a -0.7357 2.37
92a -8.5391 108a -0.4407 1.08
93a -8.3590 106a -0.8836 1.84
93a -8.3590 108a -0.4407 1.74
94a -8.3141 104a -1.1385 8.8
94a -8.3141 105a -0.9468 1.67
94a -8.3141 107a -0.7357 1.26
94a -8.3141 108a -0.4407 13.01
95a -8.2096 104a -1.1385 4.18

50 singlet∆E (eV): 5.97Osc. strength : 6.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 1.48
91a -8.6854 108a -0.4407 2.02
93a -8.3590 106a -0.8836 1.18
93a -8.3590 107a -0.7357 3.39
93a -8.3590 108a -0.4407 1.89
94a -8.3141 104a -1.1385 3.5
94a -8.3141 106a -0.8836 1.21
94a -8.3141 107a -0.7357 31.96
94a -8.3141 108a -0.4407 11.19
95a -8.2096 104a -1.1385 5.45

51 singlet∆E (eV): 5.97Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2096 109a -0.2212 1.74
97a -7.3392 105a -0.9468 23.31
97a -7.3392 106a -0.8836 8.84
99a -6.7103 109a -0.2212 1.07
100a -6.6905 109a -0.2212 2.7
101a -6.6205 109a -0.2212 35.67
102a -6.2766 109a -0.2212 4.98
102a -6.2766 113a 0.3692 11.18

52 singlet∆E (eV): 5.99Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 106a -0.8836 77.52
97a -7.3392 107a -0.7357 8.59
101a -6.6205 109a -0.2212 1.97
102a -6.2766 113a 0.3692 7.07

53 singlet∆E (eV): 6.00Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 107a -0.7357 1.58
97a -7.3392 105a -0.9468 5.33
97a -7.3392 106a -0.8836 2.55
99a -6.7103 109a -0.2212 1.33
100a -6.6905 109a -0.2212 2.44
101a -6.6205 109a -0.2212 5.91
101a -6.6205 113a 0.3692 2.12
102a -6.2766 109a -0.2212 1.95
102a -6.2766 113a 0.3692 56.21
103a -6.1241 116a 0.7131 4.05

54 singlet∆E (eV): 6.05Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 107a -0.7357 4.03
96a -7.4054 110a -0.1166 1.98
98a -7.1621 108a -0.4407 14.74
98a -7.1621 111a 0.0987 1.72
101a -6.6205 110a -0.1166 1.62
101a -6.6205 111a 0.0987 6.4
101a -6.6205 112a 0.2046 6.53
101a -6.6205 115a 0.6468 1.9
102a -6.2766 115a 0.6468 3.17
103a -6.1241 114a 0.5638 42.04

55 singlet∆E (eV): 6.06Osc. strength : 5.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 104a -1.1385 1.26
93a -8.3590 106a -0.8836 1.08
96a -7.4054 107a -0.7357 4.01
97a -7.3392 105a -0.9468 1.22
98a -7.1621 108a -0.4407 46.54
99a -6.7103 109a -0.2212 10.32
100a -6.6905 109a -0.2212 18.86
101a -6.6205 107a -0.7357 1.22
101a -6.6205 111a 0.0987 1.2
103a -6.1241 114a 0.5638 4.65

56 singlet∆E (eV): 6.06Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 105a -0.9468 2.74
97a -7.3392 107a -0.7357 6.16
98a -7.1621 108a -0.4407 18.96
99a -6.7103 109a -0.2212 19.84
100a -6.6905 109a -0.2212 34.78
101a -6.6205 111a 0.0987 1.26
103a -6.1241 114a 0.5638 4.28

57 singlet∆E (eV): 6.07Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 106a -0.8836 9.52
97a -7.3392 107a -0.7357 82.07
99a -6.7103 109a -0.2212 1.48
100a -6.6905 109a -0.2212 3.16

58 singlet∆E (eV): 6.11Osc. strength : 7.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 109a -0.2212 62.36
100a -6.6905 109a -0.2212 36.13

59 singlet∆E (eV): 6.12Osc. strength : 5.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 110a -0.1166 2.82
98a -7.1621 111a 0.0987 3.59
101a -6.6205 111a 0.0987 1.53
101a -6.6205 113a 0.3692 16.34
101a -6.6205 115a 0.6468 1.03
102a -6.2766 113a 0.3692 9.97
102a -6.2766 116a 0.7131 1.01
102a -6.2766 117a 0.7760 1.02
103a -6.1241 115a 0.6468 3.11
103a -6.1241 116a 0.7131 30.66

60 singlet∆E (eV): 6.17Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 104a -1.1385 1.26
94a -8.3141 104a -1.1385 2.11
95a -8.2096 104a -1.1385 1.56
95a -8.2096 106a -0.8836 1.48
96a -7.4054 108a -0.4407 25.7
98a -7.1621 107a -0.7357 1.43
101a -6.6205 108a -0.4407 1.07
101a -6.6205 111a 0.0987 8.43
101a -6.6205 114a 0.5638 1.08
103a -6.1241 110a -0.1166 1.89

61 singlet∆E (eV): 6.17Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 1.23
91a -8.6854 106a -0.8836 1.29
92a -8.5391 104a -1.1385 2.35
93a -8.3590 104a -1.1385 1.2
94a -8.3141 104a -1.1385 4.66
94a -8.3141 106a -0.8836 2.75
94a -8.3141 107a -0.7357 1.1
95a -8.2096 104a -1.1385 23.85
95a -8.2096 105a -0.9468 1.15
95a -8.2096 106a -0.8836 9.8

62 singlet∆E (eV): 6.19Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 104a -1.1385 1.16
92a -8.5391 106a -0.8836 3.59
93a -8.3590 104a -1.1385 6.49
93a -8.3590 105a -0.9468 1.16
94a -8.3141 106a -0.8836 1.44
95a -8.2096 104a -1.1385 19.29
95a -8.2096 106a -0.8836 2.23
95a -8.2096 107a -0.7357 1.93
95a -8.2096 108a -0.4407 1.34
96a -7.4054 108a -0.4407 33.6

63 singlet∆E (eV): 6.20Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 106a -0.8836 1.25
93a -8.3590 104a -1.1385 4.23
93a -8.3590 106a -0.8836 2.94
94a -8.3141 104a -1.1385 31.08
94a -8.3141 105a -0.9468 3.29
94a -8.3141 106a -0.8836 18.64
94a -8.3141 107a -0.7357 3.32
94a -8.3141 108a -0.4407 4.13
95a -8.2096 104a -1.1385 3.05
95a -8.2096 106a -0.8836 4.22

64 singlet∆E (eV): 6.21Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 104a -1.1385 1.02
94a -8.3141 104a -1.1385 1.48
95a -8.2096 104a -1.1385 1.99
95a -8.2096 106a -0.8836 1.33
101a -6.6205 116a 0.7131 1.35
102a -6.2766 111a 0.0987 3.77
102a -6.2766 113a 0.3692 1.59
102a -6.2766 114a 0.5638 45.3
102a -6.2766 115a 0.6468 4.97
102a -6.2766 116a 0.7131 2.75

65 singlet∆E (eV): 6.23Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 104a -1.1385 1.19
101a -6.6205 111a 0.0987 5.17
101a -6.6205 118a 0.9127 3.17
102a -6.2766 113a 0.3692 2.14
102a -6.2766 114a 0.5638 6.11
102a -6.2766 115a 0.6468 13.48
102a -6.2766 116a 0.7131 4.79
103a -6.1241 112a 0.2046 1.43
103a -6.1241 116a 0.7131 7.18
103a -6.1241 117a 0.7760 27.44

66 singlet∆E (eV): 6.24Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 106a -0.8836 1.4
96a -7.4054 110a -0.1166 1.04
98a -7.1621 111a 0.0987 1.09
99a -6.7103 110a -0.1166 1.03
99a -6.7103 111a 0.0987 6.64
100a -6.6905 110a -0.1166 9.97
101a -6.6205 111a 0.0987 2.68
102a -6.2766 111a 0.0987 1.92
102a -6.2766 114a 0.5638 5
102a -6.2766 115a 0.6468 32.25

67 singlet∆E (eV): 6.24Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 104a -1.1385 1.16
94a -8.3141 104a -1.1385 1.42
99a -6.7103 110a -0.1166 8.35
99a -6.7103 111a 0.0987 3.13
100a -6.6905 110a -0.1166 4.83
100a -6.6905 111a 0.0987 6.42
100a -6.6905 114a 0.5638 1.01
101a -6.6205 115a 0.6468 1.16
101a -6.6205 118a 0.9127 2.48
102a -6.2766 111a 0.0987 1.25

68 singlet∆E (eV): 6.25Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 110a -0.1166 7.14
99a -6.7103 111a 0.0987 12.51
99a -6.7103 114a 0.5638 2.07
99a -6.7103 118a 0.9127 1.2
100a -6.6905 110a -0.1166 19.37
100a -6.6905 111a 0.0987 7.99
100a -6.6905 114a 0.5638 3.07
100a -6.6905 116a 0.7131 1.02
100a -6.6905 117a 0.7760 1.51
103a -6.1241 115a 0.6468 1.27

69 singlet∆E (eV): 6.26Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 110a -0.1166 24.4
99a -6.7103 111a 0.0987 11.95
99a -6.7103 113a 0.3692 1.9
99a -6.7103 115a 0.6468 1.98
99a -6.7103 116a 0.7131 3.9
99a -6.7103 117a 0.7760 1.09
100a -6.6905 110a -0.1166 4.98
100a -6.6905 111a 0.0987 20.56
100a -6.6905 113a 0.3692 1.05
100a -6.6905 116a 0.7131 2.21

70 singlet∆E (eV): 6.29Osc. strength : 8.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 110a -0.1166 1.32
98a -7.1621 110a -0.1166 2.62
98a -7.1621 111a 0.0987 1.45
100a -6.6905 113a 0.3692 1.02
101a -6.6205 111a 0.0987 2.37
101a -6.6205 113a 0.3692 1.91
101a -6.6205 118a 0.9127 3.37
102a -6.2766 118a 0.9127 2.08
103a -6.1241 112a 0.2046 2.11
103a -6.1241 115a 0.6468 4.43

71 singlet∆E (eV): 6.31Osc. strength : 5.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 110a -0.1166 2.15
96a -7.4054 111a 0.0987 6.52
98a -7.1621 110a -0.1166 36.05
98a -7.1621 111a 0.0987 4.33
101a -6.6205 111a 0.0987 7.08
101a -6.6205 112a 0.2046 9.07
101a -6.6205 113a 0.3692 2.71
101a -6.6205 114a 0.5638 1.79
103a -6.1241 114a 0.5638 10.22
103a -6.1241 115a 0.6468 2.73

72 singlet∆E (eV): 6.33Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 110a -0.1166 20.06
98a -7.1621 110a -0.1166 5.5
98a -7.1621 111a 0.0987 15.94
98a -7.1621 118a 0.9127 1.11
101a -6.6205 113a 0.3692 3.87
101a -6.6205 119a 1.0007 2.12
101a -6.6205 120a 1.0169 1.36
102a -6.2766 116a 0.7131 1.85
102a -6.2766 120a 1.0169 1.17
103a -6.1241 114a 0.5638 2.33

73 singlet∆E (eV): 6.34Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2096 105a -0.9468 1.31
96a -7.4054 111a 0.0987 1.35
98a -7.1621 110a -0.1166 8.9
99a -6.7103 113a 0.3692 1.69
101a -6.6205 111a 0.0987 1.6
101a -6.6205 112a 0.2046 53.51
101a -6.6205 113a 0.3692 2.18
101a -6.6205 115a 0.6468 1.83
102a -6.2766 112a 0.2046 1.42
102a -6.2766 115a 0.6468 1.9

74 singlet∆E (eV): 6.35Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 1.5
92a -8.5391 106a -0.8836 1.46
93a -8.3590 104a -1.1385 5.89
94a -8.3141 104a -1.1385 1.29
95a -8.2096 104a -1.1385 5.71
95a -8.2096 105a -0.9468 43.61
95a -8.2096 106a -0.8836 1.06
97a -7.3392 108a -0.4407 4.7
97a -7.3392 109a -0.2212 3.31
98a -7.1621 110a -0.1166 1.5

75 singlet∆E (eV): 6.37Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 108a -0.4407 92.76
102a -6.2766 116a 0.7131 1.06

76 singlet∆E (eV): 6.37Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 110a -0.1166 2.55
99a -6.7103 110a -0.1166 2.19
99a -6.7103 114a 0.5638 4.83
99a -6.7103 116a 0.7131 6.88
99a -6.7103 119a 1.0007 2.65
99a -6.7103 120a 1.0169 6.26
100a -6.6905 111a 0.0987 9.59
100a -6.6905 112a 0.2046 12.61
100a -6.6905 113a 0.3692 14.97
100a -6.6905 114a 0.5638 3.93

77 singlet∆E (eV): 6.37Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2096 105a -0.9468 1.26
99a -6.7103 111a 0.0987 10.28
99a -6.7103 112a 0.2046 8.3
99a -6.7103 113a 0.3692 13.28
99a -6.7103 114a 0.5638 1.45
99a -6.7103 116a 0.7131 1.93
99a -6.7103 118a 0.9127 16.95
100a -6.6905 110a -0.1166 2.56
100a -6.6905 114a 0.5638 4.51
100a -6.6905 115a 0.6468 1.12

78 singlet∆E (eV): 6.39Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 110a -0.1166 1.82
101a -6.6205 111a 0.0987 2.69
101a -6.6205 112a 0.2046 1.37
101a -6.6205 114a 0.5638 1.45
101a -6.6205 118a 0.9127 2.4
102a -6.2766 118a 0.9127 1.68
103a -6.1241 117a 0.7760 5.1
103a -6.1241 119a 1.0007 3.19
103a -6.1241 120a 1.0169 59.79
103a -6.1241 121a 1.0368 3.79

79 singlet∆E (eV): 6.39Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 110a -0.1166 1.11
99a -6.7103 111a 0.0987 4.35
99a -6.7103 112a 0.2046 17.53
99a -6.7103 113a 0.3692 2.2
99a -6.7103 114a 0.5638 1.41
99a -6.7103 115a 0.6468 7.5
99a -6.7103 117a 0.7760 2.17
99a -6.7103 118a 0.9127 5.23
99a -6.7103 120a 1.0169 4.71
100a -6.6905 111a 0.0987 3.39

80 singlet∆E (eV): 6.40Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 106a -0.8836 1.37
93a -8.3590 104a -1.1385 34.69
93a -8.3590 105a -0.9468 1.09
94a -8.3141 104a -1.1385 4.39
94a -8.3141 106a -0.8836 1.9
96a -7.4054 108a -0.4407 11.42
99a -6.7103 111a 0.0987 1.18
101a -6.6205 114a 0.5638 1.1
102a -6.2766 114a 0.5638 1.27
102a -6.2766 116a 0.7131 14.94

81 singlet∆E (eV): 6.42Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2096 105a -0.9468 1.59
96a -7.4054 110a -0.1166 3.01
97a -7.3392 109a -0.2212 1.24
98a -7.1621 110a -0.1166 1.31
98a -7.1621 111a 0.0987 2.46
101a -6.6205 112a 0.2046 3.52
101a -6.6205 113a 0.3692 53.33
102a -6.2766 116a 0.7131 3.82
102a -6.2766 119a 1.0007 2.86
103a -6.1241 116a 0.7131 5.41

82 singlet∆E (eV): 6.43Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 104a -1.1385 9.55
94a -8.3141 105a -0.9468 1.35
95a -8.2096 104a -1.1385 2.96
95a -8.2096 105a -0.9468 7.51
95a -8.2096 106a -0.8836 1.26
96a -7.4054 108a -0.4407 3.63
96a -7.4054 110a -0.1166 1.37
97a -7.3392 109a -0.2212 6.42
100a -6.6905 112a 0.2046 2.39
100a -6.6905 113a 0.3692 4.21

83 singlet∆E (eV): 6.43Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 112a 0.2046 11.46
99a -6.7103 113a 0.3692 15.56
99a -6.7103 117a 0.7760 4.72
99a -6.7103 118a 0.9127 4.35
99a -6.7103 120a 1.0169 1.35
99a -6.7103 121a 1.0368 1.3
100a -6.6905 112a 0.2046 5.93
100a -6.6905 113a 0.3692 12.23
100a -6.6905 117a 0.7760 8.88
100a -6.6905 118a 0.9127 6.23

84 singlet∆E (eV): 6.46Osc. strength : 6.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 110a -0.1166 2.09
97a -7.3392 109a -0.2212 3.91
98a -7.1621 111a 0.0987 1.22
99a -6.7103 112a 0.2046 2.42
100a -6.6905 113a 0.3692 1.8
101a -6.6205 112a 0.2046 1.73
102a -6.2766 113a 0.3692 1.46
102a -6.2766 115a 0.6468 1.66
102a -6.2766 116a 0.7131 9.12
102a -6.2766 117a 0.7760 44.74

85 singlet∆E (eV): 6.48Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 109a -0.2212 95.55

86 singlet∆E (eV): 6.48Osc. strength : 7.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 110a -0.1166 42.47
97a -7.3392 112a 0.2046 48.32
97a -7.3392 113a 0.3692 1.27

87 singlet∆E (eV): 6.49Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 111a 0.0987 3.03
99a -6.7103 112a 0.2046 1.6
99a -6.7103 113a 0.3692 7.98
99a -6.7103 117a 0.7760 4.44
99a -6.7103 118a 0.9127 4.08
99a -6.7103 120a 1.0169 1.13
99a -6.7103 122a 1.1428 1.55
100a -6.6905 110a -0.1166 1.03
100a -6.6905 112a 0.2046 24.07
100a -6.6905 113a 0.3692 24.98

88 singlet∆E (eV): 6.51Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 112a 0.2046 27.89
99a -6.7103 113a 0.3692 22.99
99a -6.7103 116a 0.7131 4.29
100a -6.6905 111a 0.0987 3.1
100a -6.6905 112a 0.2046 11.13
100a -6.6905 113a 0.3692 5.49
100a -6.6905 114a 0.5638 1.36
100a -6.6905 116a 0.7131 4.32
100a -6.6905 118a 0.9127 2.06

89 singlet∆E (eV): 6.53Osc. strength : 4.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 1.04
94a -8.3141 105a -0.9468 1.06
97a -7.3392 109a -0.2212 5.51
98a -7.1621 112a 0.2046 1.32
98a -7.1621 113a 0.3692 4.63
99a -6.7103 113a 0.3692 2.33
101a -6.6205 113a 0.3692 1.1
101a -6.6205 114a 0.5638 5.75
101a -6.6205 116a 0.7131 6.7
101a -6.6205 117a 0.7760 8.09

90 singlet∆E (eV): 6.55Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 104a -1.1385 1.33
96a -7.4054 110a -0.1166 1.17
98a -7.1621 110a -0.1166 1.27
98a -7.1621 111a 0.0987 1.01
100a -6.6905 113a 0.3692 3.13
101a -6.6205 114a 0.5638 9.59
101a -6.6205 115a 0.6468 1.25
102a -6.2766 121a 1.0368 2.68
103a -6.1241 114a 0.5638 3.18
103a -6.1241 115a 0.6468 1.03

91 singlet∆E (eV): 6.57Osc. strength : 7.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 5.75
91a -8.6854 105a -0.9468 3.74
92a -8.5391 105a -0.9468 2.67
93a -8.3590 104a -1.1385 2.49
93a -8.3590 105a -0.9468 2.95
94a -8.3141 104a -1.1385 19.21
94a -8.3141 105a -0.9468 21.77
94a -8.3141 106a -0.8836 6.44
95a -8.2096 106a -0.8836 13.54
97a -7.3392 109a -0.2212 11.74

92 singlet∆E (eV): 6.61Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 104a -1.1385 1.05
95a -8.2096 106a -0.8836 1.59
98a -7.1621 110a -0.1166 1.34
101a -6.6205 114a 0.5638 8.41
101a -6.6205 115a 0.6468 9.72
101a -6.6205 117a 0.7760 1.13
101a -6.6205 119a 1.0007 1.4
102a -6.2766 116a 0.7131 1.2
102a -6.2766 117a 0.7760 5.75
102a -6.2766 119a 1.0007 21.14

93 singlet∆E (eV): 6.63Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 104a -1.1385 4.87
93a -8.3590 105a -0.9468 1.04
93a -8.3590 106a -0.8836 1.06
94a -8.3141 106a -0.8836 20.16
95a -8.2096 104a -1.1385 9.2
95a -8.2096 105a -0.9468 5.69
95a -8.2096 106a -0.8836 12.59
95a -8.2096 108a -0.4407 1.97
97a -7.3392 109a -0.2212 2.53
101a -6.6205 114a 0.5638 8.48

94 singlet∆E (eV): 6.64Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 104a -1.1385 2.16
93a -8.3590 106a -0.8836 1.31
94a -8.3141 106a -0.8836 12.56
95a -8.2096 104a -1.1385 5.13
95a -8.2096 105a -0.9468 3.63
95a -8.2096 106a -0.8836 6.89
95a -8.2096 108a -0.4407 1.46
96a -7.4054 110a -0.1166 1.87
99a -6.7103 113a 0.3692 1.14
101a -6.6205 114a 0.5638 7.31

95 singlet∆E (eV): 6.64Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 109a -0.2212 1.19
98a -7.1621 112a 0.2046 1.27
101a -6.6205 114a 0.5638 12.27
101a -6.6205 115a 0.6468 3.48
101a -6.6205 117a 0.7760 2.53
101a -6.6205 119a 1.0007 2.03
102a -6.2766 115a 0.6468 1.37
102a -6.2766 116a 0.7131 8.63
102a -6.2766 117a 0.7760 3.47
102a -6.2766 118a 0.9127 5.9

96 singlet∆E (eV): 6.66Osc. strength : 5.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 104a -1.1385 39.74
92a -8.5391 105a -0.9468 1.37
93a -8.3590 106a -0.8836 8.59
93a -8.3590 107a -0.7357 3.91
94a -8.3141 105a -0.9468 3.11
95a -8.2096 105a -0.9468 3.72
95a -8.2096 106a -0.8836 1.54
96a -7.4054 107a -0.7357 3.03
96a -7.4054 109a -0.2212 1.24
97a -7.3392 109a -0.2212 1.23

97 singlet∆E (eV): 6.67Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 2.96
91a -8.6854 105a -0.9468 2.93
91a -8.6854 106a -0.8836 1.12
92a -8.5391 105a -0.9468 2.74
93a -8.3590 105a -0.9468 5.41
93a -8.3590 106a -0.8836 3.29
94a -8.3141 104a -1.1385 8.01
94a -8.3141 105a -0.9468 7.43
94a -8.3141 106a -0.8836 8.18
94a -8.3141 108a -0.4407 3.23

98 singlet∆E (eV): 6.67Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 109a -0.2212 91.76
101a -6.6205 109a -0.2212 1.11

99 singlet∆E (eV): 6.68Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 1.61
91a -8.6854 105a -0.9468 1.29
93a -8.3590 104a -1.1385 1.08
93a -8.3590 106a -0.8836 1.49
94a -8.3141 105a -0.9468 6.74
94a -8.3141 106a -0.8836 3.27
95a -8.2096 106a -0.8836 3.69
96a -7.4054 109a -0.2212 2.23
101a -6.6205 116a 0.7131 6.1
102a -6.2766 118a 0.9127 14.89

100 singlet∆E (eV): 6.70Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 106a -0.8836 1.27
93a -8.3590 104a -1.1385 4.36
93a -8.3590 105a -0.9468 36.38
94a -8.3141 104a -1.1385 1.21
94a -8.3141 105a -0.9468 24.54
96a -7.4054 110a -0.1166 1.34
97a -7.3392 109a -0.2212 1.46
101a -6.6205 114a 0.5638 2.29
101a -6.6205 115a 0.6468 1.4
101a -6.6205 117a 0.7760 2.03

101 singlet∆E (eV): 6.70Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 111a 0.0987 1.66
98a -7.1621 113a 0.3692 1.3
99a -6.7103 112a 0.2046 3.41
99a -6.7103 113a 0.3692 2.57
99a -6.7103 114a 0.5638 3.28
99a -6.7103 121a 1.0368 1.43
100a -6.6905 111a 0.0987 1.04
100a -6.6905 112a 0.2046 2.42
100a -6.6905 114a 0.5638 8.44
100a -6.6905 117a 0.7760 1.01

102 singlet∆E (eV): 6.71Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 109a -0.2212 5.57
99a -6.7103 114a 0.5638 2.31
100a -6.6905 112a 0.2046 1.34
100a -6.6905 115a 0.6468 1.37
101a -6.6205 115a 0.6468 9.39
101a -6.6205 116a 0.7131 4.2
102a -6.2766 115a 0.6468 1.57
102a -6.2766 117a 0.7760 6.67
102a -6.2766 119a 1.0007 24.31
102a -6.2766 120a 1.0169 1.1

103 singlet∆E (eV): 6.72Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 107a -0.7357 1.45
94a -8.3141 105a -0.9468 2.27
96a -7.4054 110a -0.1166 2.05
99a -6.7103 111a 0.0987 1.26
99a -6.7103 112a 0.2046 2.95
99a -6.7103 114a 0.5638 11.43
99a -6.7103 121a 1.0368 2.81
100a -6.6905 111a 0.0987 1.12
100a -6.6905 112a 0.2046 6.09
100a -6.6905 113a 0.3692 2.36

104 singlet∆E (eV): 6.73Osc. strength : 8.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 105a -0.9468 9.71
93a -8.3590 107a -0.7357 1.11
94a -8.3141 105a -0.9468 1.15
96a -7.4054 110a -0.1166 3.78
97a -7.3392 109a -0.2212 2.16
98a -7.1621 111a 0.0987 4.4
99a -6.7103 112a 0.2046 1.21
99a -6.7103 114a 0.5638 1.53
100a -6.6905 114a 0.5638 1.05
100a -6.6905 115a 0.6468 1.24

105 singlet∆E (eV): 6.74Osc. strength : 7.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 104a -1.1385 4.62
93a -8.3590 105a -0.9468 7.25
93a -8.3590 107a -0.7357 1.38
95a -8.2096 105a -0.9468 1.19
99a -6.7103 112a 0.2046 9.56
99a -6.7103 114a 0.5638 8.78
99a -6.7103 115a 0.6468 11.98
99a -6.7103 116a 0.7131 1.57
99a -6.7103 119a 1.0007 1.85
99a -6.7103 123a 1.2496 1.38

106 singlet∆E (eV): 6.75Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 110a -0.1166 34.48
98a -7.1621 111a 0.0987 24.29
100a -6.6905 114a 0.5638 1.7
101a -6.6205 110a -0.1166 1.11
101a -6.6205 115a 0.6468 2.08
101a -6.6205 116a 0.7131 10.74
101a -6.6205 120a 1.0169 1.11
102a -6.2766 118a 0.9127 1.68
102a -6.2766 120a 1.0169 5.4
103a -6.1241 122a 1.1428 1.43

107 singlet∆E (eV): 6.76Osc. strength : 9.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 2.07
91a -8.6854 105a -0.9468 1.34
92a -8.5391 104a -1.1385 5.29
93a -8.3590 105a -0.9468 4.63
93a -8.3590 106a -0.8836 13.17
93a -8.3590 107a -0.7357 21.28
94a -8.3141 105a -0.9468 2.31
94a -8.3141 106a -0.8836 2.52
94a -8.3141 107a -0.7357 4.59
95a -8.2096 105a -0.9468 1.92

108 singlet∆E (eV): 6.77Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 107a -0.7357 1.2
94a -8.3141 105a -0.9468 1.3
96a -7.4054 110a -0.1166 1.76
96a -7.4054 111a 0.0987 1.15
97a -7.3392 109a -0.2212 2.22
98a -7.1621 111a 0.0987 8.19
98a -7.1621 113a 0.3692 1.77
99a -6.7103 114a 0.5638 1.13
101a -6.6205 115a 0.6468 3.58
101a -6.6205 116a 0.7131 8.98

109 singlet∆E (eV): 6.78Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 106a -0.8836 1.6
93a -8.3590 107a -0.7357 2.12
96a -7.4054 110a -0.1166 1.61
98a -7.1621 111a 0.0987 6.8
100a -6.6905 114a 0.5638 1.01
101a -6.6205 112a 0.2046 1.37
101a -6.6205 116a 0.7131 6.42
101a -6.6205 117a 0.7760 7.66
101a -6.6205 118a 0.9127 1.45
101a -6.6205 119a 1.0007 3.58

110 singlet∆E (eV): 6.80Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 105a -0.9468 1.53
91a -8.6854 104a -1.1385 12.11
91a -8.6854 105a -0.9468 4.42
92a -8.5391 104a -1.1385 13.06
93a -8.3590 105a -0.9468 7.18
93a -8.3590 106a -0.8836 5.39
93a -8.3590 107a -0.7357 3.28
94a -8.3141 105a -0.9468 7.11
95a -8.2096 105a -0.9468 1.95
97a -7.3392 109a -0.2212 1.85

111 singlet∆E (eV): 6.81Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 105a -0.9468 1.37
91a -8.6854 104a -1.1385 2.49
91a -8.6854 105a -0.9468 1.5
92a -8.5391 104a -1.1385 4.41
93a -8.3590 105a -0.9468 2.47
93a -8.3590 106a -0.8836 1.94
96a -7.4054 111a 0.0987 3.17
98a -7.1621 113a 0.3692 3.16
101a -6.6205 115a 0.6468 5.67
101a -6.6205 116a 0.7131 6.82

112 singlet∆E (eV): 6.82Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 5.01
91a -8.6854 105a -0.9468 1.18
92a -8.5391 104a -1.1385 2.03
93a -8.3590 105a -0.9468 3.71
93a -8.3590 106a -0.8836 1.66
98a -7.1621 111a 0.0987 1.3
98a -7.1621 112a 0.2046 5.14
98a -7.1621 113a 0.3692 3.91
101a -6.6205 115a 0.6468 9.32
101a -6.6205 116a 0.7131 7.27

113 singlet∆E (eV): 6.83Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 111a 0.0987 3.97
97a -7.3392 111a 0.0987 1.19
98a -7.1621 110a -0.1166 1.16
98a -7.1621 112a 0.2046 3.02
98a -7.1621 118a 0.9127 2.68
99a -6.7103 114a 0.5638 1.68
99a -6.7103 117a 0.7760 1.08
100a -6.6905 117a 0.7760 2.19
101a -6.6205 115a 0.6468 3.75
101a -6.6205 117a 0.7760 6.17

114 singlet∆E (eV): 6.84Osc. strength : 8.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 104a -1.1385 1.77
90a -9.3439 105a -0.9468 2.93
93a -8.3590 106a -0.8836 2.49
93a -8.3590 107a -0.7357 1.02
94a -8.3141 107a -0.7357 1.21
98a -7.1621 112a 0.2046 6.1
98a -7.1621 113a 0.3692 4.01
99a -6.7103 113a 0.3692 1.36
99a -6.7103 114a 0.5638 1.16
99a -6.7103 117a 0.7760 2.33

115 singlet∆E (eV): 6.85Osc. strength : 8.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 109a -0.2212 1.02
97a -7.3392 110a -0.1166 41.55
97a -7.3392 111a 0.0987 2.83
97a -7.3392 112a 0.2046 35.98
97a -7.3392 113a 0.3692 1.92
97a -7.3392 115a 0.6468 5.36
98a -7.1621 112a 0.2046 1.39

116 singlet∆E (eV): 6.85Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 106a -0.8836 2.46
93a -8.3590 107a -0.7357 1.27
94a -8.3141 107a -0.7357 1.08
96a -7.4054 111a 0.0987 3.23
96a -7.4054 112a 0.2046 1.03
96a -7.4054 113a 0.3692 1.67
97a -7.3392 110a -0.1166 1.81
97a -7.3392 112a 0.2046 2.06
98a -7.1621 112a 0.2046 10.64
98a -7.1621 113a 0.3692 21.4

117 singlet∆E (eV): 6.85Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 105a -0.9468 1.6
92a -8.5391 107a -0.7357 1.02
96a -7.4054 111a 0.0987 7.87
98a -7.1621 110a -0.1166 1.68
98a -7.1621 112a 0.2046 1.49
99a -6.7103 113a 0.3692 7.67
99a -6.7103 115a 0.6468 1.09
99a -6.7103 116a 0.7131 2.24
99a -6.7103 119a 1.0007 1.61
99a -6.7103 122a 1.1428 1.1

118 singlet∆E (eV): 6.85Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 104a -1.1385 22.46
90a -9.3439 105a -0.9468 37.35
92a -8.5391 104a -1.1385 2.15
92a -8.5391 105a -0.9468 6.02
93a -8.3590 105a -0.9468 2.12
93a -8.3590 106a -0.8836 2.01
98a -7.1621 112a 0.2046 2.87
99a -6.7103 117a 0.7760 2.55
100a -6.6905 117a 0.7760 1.48
102a -6.2766 125a 1.4131 1.13

119 singlet∆E (eV): 6.86Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 104a -1.1385 1.07
90a -9.3439 105a -0.9468 1.75
93a -8.3590 106a -0.8836 2.7
96a -7.4054 111a 0.0987 31.22
98a -7.1621 110a -0.1166 5.69
98a -7.1621 112a 0.2046 5.69
98a -7.1621 114a 0.5638 1.61
98a -7.1621 115a 0.6468 1.4
99a -6.7103 111a 0.0987 1.26
99a -6.7103 114a 0.5638 1.22

120 singlet∆E (eV): 6.86Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 104a -1.1385 1.03
90a -9.3439 105a -0.9468 1.84
93a -8.3590 107a -0.7357 1.17
94a -8.3141 107a -0.7357 1.42
94a -8.3141 108a -0.4407 1.54
95a -8.2096 107a -0.7357 1.14
96a -7.4054 111a 0.0987 4.16
99a -6.7103 113a 0.3692 3.07
99a -6.7103 114a 0.5638 6.04
99a -6.7103 115a 0.6468 1.15

121 singlet∆E (eV): 6.87Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 106a -0.8836 5.48
93a -8.3590 108a -0.4407 1
94a -8.3141 106a -0.8836 1.1
94a -8.3141 107a -0.7357 3.42
94a -8.3141 108a -0.4407 13.28
95a -8.2096 107a -0.7357 12.86
95a -8.2096 108a -0.4407 1.33
97a -7.3392 110a -0.1166 2.02
97a -7.3392 111a 0.0987 18.53
97a -7.3392 114a 0.5638 5.68

122 singlet∆E (eV): 6.88Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 108a -0.4407 7.5
95a -8.2096 107a -0.7357 12.14
95a -8.2096 108a -0.4407 5.1
97a -7.3392 110a -0.1166 2.07
97a -7.3392 111a 0.0987 40.83
97a -7.3392 114a 0.5638 11.14
100a -6.6905 116a 0.7131 1.82
100a -6.6905 117a 0.7760 1.02

123 singlet∆E (eV): 6.88Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 106a -0.8836 1.73
92a -8.5391 107a -0.7357 1.28
94a -8.3141 108a -0.4407 1.54
95a -8.2096 107a -0.7357 7.76
95a -8.2096 108a -0.4407 7.37
99a -6.7103 114a 0.5638 2.29
99a -6.7103 115a 0.6468 3.64
99a -6.7103 116a 0.7131 19.52
99a -6.7103 117a 0.7760 1.3
99a -6.7103 119a 1.0007 6.18

124 singlet∆E (eV): 6.88Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 107a -0.7357 1.33
95a -8.2096 107a -0.7357 1.33
95a -8.2096 108a -0.4407 3.91
96a -7.4054 111a 0.0987 2.02
97a -7.3392 111a 0.0987 6.4
97a -7.3392 114a 0.5638 1.6
99a -6.7103 113a 0.3692 2.6
99a -6.7103 114a 0.5638 1.45
99a -6.7103 115a 0.6468 1.53
99a -6.7103 117a 0.7760 13.3

125 singlet∆E (eV): 6.88Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 105a -0.9468 1.04
91a -8.6854 104a -1.1385 3.69
91a -8.6854 105a -0.9468 2.25
92a -8.5391 105a -0.9468 3.53
94a -8.3141 107a -0.7357 8.21
94a -8.3141 108a -0.4407 1.36
95a -8.2096 104a -1.1385 1.03
95a -8.2096 107a -0.7357 1.12
95a -8.2096 108a -0.4407 11.56
98a -7.1621 113a 0.3692 1.98

126 singlet∆E (eV): 6.89Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 3.13
91a -8.6854 105a -0.9468 1.08
92a -8.5391 105a -0.9468 3.23
92a -8.5391 106a -0.8836 1.95
94a -8.3141 107a -0.7357 3.86
94a -8.3141 108a -0.4407 1.88
95a -8.2096 108a -0.4407 5.92
96a -7.4054 112a 0.2046 2.29
96a -7.4054 113a 0.3692 2.74
98a -7.1621 114a 0.5638 2.13

127 singlet∆E (eV): 6.91Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 2.95
91a -8.6854 105a -0.9468 1.16
92a -8.5391 105a -0.9468 4.47
92a -8.5391 106a -0.8836 4.09
93a -8.3590 105a -0.9468 1.87
93a -8.3590 106a -0.8836 8.94
93a -8.3590 107a -0.7357 24.27
94a -8.3141 106a -0.8836 1.87
94a -8.3141 108a -0.4407 5.33
95a -8.2096 107a -0.7357 2.88

128 singlet∆E (eV): 6.92Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 104a -1.1385 1.77
90a -9.3439 105a -0.9468 2.85
91a -8.6854 104a -1.1385 5.99
92a -8.5391 105a -0.9468 22.2
94a -8.3141 107a -0.7357 7.34
94a -8.3141 108a -0.4407 3.26
95a -8.2096 108a -0.4407 7.69
96a -7.4054 112a 0.2046 1.75
96a -7.4054 113a 0.3692 5.49
98a -7.1621 112a 0.2046 1.94

129 singlet∆E (eV): 6.93Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 1.02
92a -8.5391 105a -0.9468 2.21
92a -8.5391 106a -0.8836 13.52
92a -8.5391 107a -0.7357 4.18
93a -8.3590 104a -1.1385 1.34
93a -8.3590 106a -0.8836 2.43
93a -8.3590 107a -0.7357 5.02
94a -8.3141 107a -0.7357 2.76
94a -8.3141 108a -0.4407 1.69
95a -8.2096 108a -0.4407 8.34

130 singlet∆E (eV): 6.93Osc. strength : 7.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 106a -0.8836 3.3
93a -8.3590 107a -0.7357 8.34
94a -8.3141 108a -0.4407 2.01
96a -7.4054 112a 0.2046 1.85
96a -7.4054 113a 0.3692 1.95
98a -7.1621 112a 0.2046 2.02
98a -7.1621 114a 0.5638 1.35
99a -6.7103 114a 0.5638 10.25
99a -6.7103 115a 0.6468 1.66
99a -6.7103 116a 0.7131 14.07

131 singlet∆E (eV): 6.94Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 3.13
91a -8.6854 105a -0.9468 2.8
94a -8.3141 107a -0.7357 1.14
95a -8.2096 108a -0.4407 1.56
96a -7.4054 111a 0.0987 1.07
96a -7.4054 112a 0.2046 1.56
96a -7.4054 113a 0.3692 1.1
98a -7.1621 112a 0.2046 6.05
98a -7.1621 113a 0.3692 3.39
99a -6.7103 114a 0.5638 1.08

132 singlet∆E (eV): 6.94Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 105a -0.9468 1.19
92a -8.5391 105a -0.9468 8.71
92a -8.5391 106a -0.8836 16.38
92a -8.5391 107a -0.7357 5.35
93a -8.3590 106a -0.8836 3.35
96a -7.4054 111a 0.0987 2.17
96a -7.4054 112a 0.2046 3.05
96a -7.4054 113a 0.3692 2.59
98a -7.1621 112a 0.2046 6.59
98a -7.1621 113a 0.3692 9.23

133 singlet∆E (eV): 6.95Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 105a -0.9468 3.89
92a -8.5391 106a -0.8836 7.49
96a -7.4054 112a 0.2046 1.1
96a -7.4054 113a 0.3692 4.56
98a -7.1621 112a 0.2046 4.69
98a -7.1621 113a 0.3692 2.45
98a -7.1621 114a 0.5638 1.16
98a -7.1621 118a 0.9127 1.79
101a -6.6205 117a 0.7760 3.15
101a -6.6205 119a 1.0007 10.43

134 singlet∆E (eV): 6.96Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 111a 0.0987 3.96
98a -7.1621 112a 0.2046 4.17
98a -7.1621 113a 0.3692 5.8
98a -7.1621 119a 1.0007 1.27
99a -6.7103 115a 0.6468 5.48
100a -6.6905 115a 0.6468 6.96
101a -6.6205 118a 0.9127 25.26
102a -6.2766 118a 0.9127 2.74
102a -6.2766 122a 1.1428 1.28
103a -6.1241 120a 1.0169 2.44

135 singlet∆E (eV): 6.96Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 105a -0.9468 2.98
92a -8.5391 106a -0.8836 7.91
92a -8.5391 107a -0.7357 3.51
96a -7.4054 111a 0.0987 2.48
98a -7.1621 112a 0.2046 10.17
98a -7.1621 113a 0.3692 8.3
98a -7.1621 116a 0.7131 1.62
99a -6.7103 115a 0.6468 1.16
99a -6.7103 116a 0.7131 3.88
101a -6.6205 117a 0.7760 2.6

136 singlet∆E (eV): 6.97Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 106a -0.8836 2.74
92a -8.5391 107a -0.7357 1.34
99a -6.7103 114a 0.5638 1.45
99a -6.7103 115a 0.6468 30.23
100a -6.6905 114a 0.5638 3.73
100a -6.6905 115a 0.6468 34.13
100a -6.6905 120a 1.0169 1.99
101a -6.6205 118a 0.9127 3.34
103a -6.1241 125a 1.4131 4.37

137 singlet∆E (eV): 6.99Osc. strength : 1.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 104a -1.1385 17.81
91a -8.6854 105a -0.9468 31.6
92a -8.5391 105a -0.9468 16.35
92a -8.5391 106a -0.8836 4.19
94a -8.3141 107a -0.7357 1.83
95a -8.2096 108a -0.4407 1.12
98a -7.1621 112a 0.2046 1.26
101a -6.6205 119a 1.0007 1.09
102a -6.2766 123a 1.2496 2.23
103a -6.1241 124a 1.3404 1.14

138 singlet∆E (eV): 7.01Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 105a -0.9468 3.24
92a -8.5391 107a -0.7357 2.29
96a -7.4054 113a 0.3692 1.76
99a -6.7103 119a 1.0007 2.32
101a -6.6205 119a 1.0007 3.94
101a -6.6205 120a 1.0169 3.29
101a -6.6205 124a 1.3404 1
102a -6.2766 119a 1.0007 1.56
102a -6.2766 120a 1.0169 5.21
102a -6.2766 121a 1.0368 1.37

139 singlet∆E (eV): 7.01Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 105a -0.9468 2.4
92a -8.5391 106a -0.8836 9.2
92a -8.5391 107a -0.7357 21.08
93a -8.3590 108a -0.4407 1.7
95a -8.2096 108a -0.4407 1.03
96a -7.4054 113a 0.3692 1.47
99a -6.7103 114a 0.5638 2.39
99a -6.7103 116a 0.7131 1.66
99a -6.7103 126a 1.5538 1.62
99a -6.7103 127a 1.7238 1.65

140 singlet∆E (eV): 7.03Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 106a -0.8836 3.83
92a -8.5391 107a -0.7357 15.14
96a -7.4054 112a 0.2046 1.23
99a -6.7103 115a 0.6468 1.45
99a -6.7103 116a 0.7131 1.09
99a -6.7103 119a 1.0007 8.73
99a -6.7103 120a 1.0169 12.86
99a -6.7103 122a 1.1428 1.44
99a -6.7103 127a 1.7238 2.28
100a -6.6905 117a 0.7760 1.65

141 singlet∆E (eV): 7.04Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 106a -0.8836 1.15
92a -8.5391 107a -0.7357 7.11
99a -6.7103 114a 0.5638 1.41
99a -6.7103 117a 0.7760 1.26
99a -6.7103 119a 1.0007 11.56
99a -6.7103 120a 1.0169 19.28
99a -6.7103 121a 1.0368 8.98
99a -6.7103 126a 1.5538 1.29
100a -6.6905 114a 0.5638 3.19
100a -6.6905 115a 0.6468 1.7

142 singlet∆E (eV): 7.06Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 106a -0.8836 1.45
92a -8.5391 107a -0.7357 15.02
93a -8.3590 108a -0.4407 1.06
96a -7.4054 112a 0.2046 7.99
96a -7.4054 113a 0.3692 4.09
96a -7.4054 115a 0.6468 1.6
98a -7.1621 114a 0.5638 7.2
98a -7.1621 121a 1.0368 1.11
101a -6.6205 119a 1.0007 14.97
101a -6.6205 120a 1.0169 1.1

143 singlet∆E (eV): 7.08Osc. strength : 1.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 106a -0.8836 7.5
91a -8.6854 107a -0.7357 4.83
92a -8.5391 106a -0.8836 1.38
93a -8.3590 108a -0.4407 2.28
96a -7.4054 112a 0.2046 10.21
96a -7.4054 113a 0.3692 4.87
96a -7.4054 115a 0.6468 2.42
98a -7.1621 114a 0.5638 2.73
98a -7.1621 115a 0.6468 1.84
98a -7.1621 117a 0.7760 1.09

144 singlet∆E (eV): 7.10Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 106a -0.8836 39.15
91a -8.6854 107a -0.7357 27.76
92a -8.5391 107a -0.7357 2.78
94a -8.3141 108a -0.4407 1.52
95a -8.2096 106a -0.8836 2.44
95a -8.2096 107a -0.7357 1.37
96a -7.4054 112a 0.2046 4.14
98a -7.1621 114a 0.5638 1.31
101a -6.6205 120a 1.0169 2.17
101a -6.6205 122a 1.1428 1.9

145 singlet∆E (eV): 7.13Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5765 104a -1.1385 1.75
89a -9.5765 105a -0.9468 2.89
93a -8.3590 108a -0.4407 1.43
96a -7.4054 112a 0.2046 7.35
101a -6.6205 118a 0.9127 1.92
101a -6.6205 120a 1.0169 10.24
101a -6.6205 121a 1.0368 10.94
101a -6.6205 122a 1.1428 1.51
101a -6.6205 123a 1.2496 2.88
102a -6.2766 123a 1.2496 2.37

146 singlet∆E (eV): 7.13Osc. strength : 8.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5765 104a -1.1385 33.61
89a -9.5765 105a -0.9468 53.02
93a -8.3590 108a -0.4407 1.13
101a -6.6205 121a 1.0368 1.11
103a -6.1241 126a 1.5538 2.23

147 singlet∆E (eV): 7.14Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5765 105a -0.9468 1.61
91a -8.6854 106a -0.8836 1.82
93a -8.3590 108a -0.4407 7.29
95a -8.2096 109a -0.2212 2.34
96a -7.4054 113a 0.3692 7.77
97a -7.3392 111a 0.0987 1.39
97a -7.3392 113a 0.3692 30.55
97a -7.3392 114a 0.5638 1.27
97a -7.3392 116a 0.7131 1.05
97a -7.3392 119a 1.0007 1.54

148 singlet∆E (eV): 7.15Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 106a -0.8836 1.1
93a -8.3590 108a -0.4407 6.43
96a -7.4054 113a 0.3692 5.53
97a -7.3392 111a 0.0987 2.15
97a -7.3392 112a 0.2046 1.1
97a -7.3392 113a 0.3692 39.95
97a -7.3392 114a 0.5638 1.93
97a -7.3392 116a 0.7131 1.38
97a -7.3392 117a 0.7760 1.38
97a -7.3392 119a 1.0007 1.91

149 singlet∆E (eV): 7.16Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 107a -0.7357 1.03
93a -8.3590 108a -0.4407 58.64
94a -8.3141 108a -0.4407 6.91
96a -7.4054 112a 0.2046 4.08
96a -7.4054 113a 0.3692 7.44
101a -6.6205 122a 1.1428 2.92
102a -6.2766 126a 1.5538 2.03
103a -6.1241 126a 1.5538 2.19

150 singlet∆E (eV): 7.18Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 107a -0.7357 1.71
91a -8.6854 109a -0.2212 1.41
95a -8.2096 109a -0.2212 9.44
96a -7.4054 111a 0.0987 2.66
96a -7.4054 114a 0.5638 3.38
98a -7.1621 112a 0.2046 3.96
98a -7.1621 114a 0.5638 10.28
98a -7.1621 115a 0.6468 12.7
98a -7.1621 117a 0.7760 2.65
98a -7.1621 119a 1.0007 2.75

151 singlet∆E (eV): 7.18Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 107a -0.7357 1.2
91a -8.6854 109a -0.2212 5.74
95a -8.2096 109a -0.2212 41.9
96a -7.4054 112a 0.2046 1.64
96a -7.4054 114a 0.5638 1.19
97a -7.3392 105a -0.9468 1.88
97a -7.3392 109a -0.2212 1.09
97a -7.3392 113a 0.3692 2.09
97a -7.3392 117a 0.7760 1.68
97a -7.3392 121a 1.0368 2.5

152 singlet∆E (eV): 7.19Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 106a -0.8836 3.13
91a -8.6854 107a -0.7357 3.68
95a -8.2096 109a -0.2212 3.84
96a -7.4054 112a 0.2046 16.87
96a -7.4054 118a 0.9127 1.17
98a -7.1621 114a 0.5638 14.34
98a -7.1621 116a 0.7131 5.93
101a -6.6205 118a 0.9127 6.61
101a -6.6205 121a 1.0368 7.37
101a -6.6205 122a 1.1428 7.6

153 singlet∆E (eV): 7.20Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 106a -0.8836 31.55
91a -8.6854 107a -0.7357 40.6
91a -8.6854 108a -0.4407 1.3
94a -8.3141 108a -0.4407 2.73
95a -8.2096 106a -0.8836 1.36
95a -8.2096 107a -0.7357 1.9
95a -8.2096 108a -0.4407 1.83
96a -7.4054 112a 0.2046 2.07
101a -6.6205 121a 1.0368 1.29
101a -6.6205 122a 1.1428 3.18

154 singlet∆E (eV): 7.22Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 115a 0.6468 1.11
99a -6.7103 116a 0.7131 5.29
99a -6.7103 122a 1.1428 7.58
100a -6.6905 117a 0.7760 3.53
100a -6.6905 119a 1.0007 14.05
100a -6.6905 121a 1.0368 7.82
100a -6.6905 122a 1.1428 1.89
100a -6.6905 124a 1.3404 2.03
101a -6.6205 119a 1.0007 1.54
102a -6.2766 126a 1.5538 6.41

155 singlet∆E (eV): 7.23Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 111a 0.0987 3.69
97a -7.3392 113a 0.3692 1.1
97a -7.3392 114a 0.5638 10.58
97a -7.3392 116a 0.7131 1.06
99a -6.7103 114a 0.5638 1.17
99a -6.7103 116a 0.7131 2.63
99a -6.7103 117a 0.7760 1.33
99a -6.7103 119a 1.0007 7.22
99a -6.7103 121a 1.0368 5.33
100a -6.6905 114a 0.5638 1.32

156 singlet∆E (eV): 7.23Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3392 111a 0.0987 14.55
97a -7.3392 113a 0.3692 3.98
97a -7.3392 114a 0.5638 42.35
97a -7.3392 115a 0.6468 1.28
97a -7.3392 116a 0.7131 4.32
97a -7.3392 118a 0.9127 3.41
97a -7.3392 121a 1.0368 1.7
99a -6.7103 116a 0.7131 1.24
100a -6.6905 119a 1.0007 3.02
100a -6.6905 121a 1.0368 2.43

157 singlet∆E (eV): 7.23Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 108a -0.4407 1.44
96a -7.4054 112a 0.2046 3.12
96a -7.4054 114a 0.5638 1.22
98a -7.1621 115a 0.6468 6.67
98a -7.1621 117a 0.7760 1.22
99a -6.7103 117a 0.7760 1.61
99a -6.7103 119a 1.0007 4.32
99a -6.7103 121a 1.0368 1.56
100a -6.6905 116a 0.7131 1.55
100a -6.6905 122a 1.1428 3.49

158 singlet∆E (eV): 7.24Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 108a -0.4407 2.43
96a -7.4054 112a 0.2046 1.73
98a -7.1621 115a 0.6468 2.61
98a -7.1621 117a 0.7760 4.48
98a -7.1621 119a 1.0007 2.3
99a -6.7103 116a 0.7131 1.2
99a -6.7103 117a 0.7760 4.49
99a -6.7103 119a 1.0007 10.47
99a -6.7103 121a 1.0368 4.62
99a -6.7103 122a 1.1428 6.75

159 singlet∆E (eV): 7.27Osc. strength : 6.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 107a -0.7357 1.06
92a -8.5391 108a -0.4407 59.39
93a -8.3590 107a -0.7357 1.53
95a -8.2096 108a -0.4407 1.59
98a -7.1621 117a 0.7760 1.15
99a -6.7103 119a 1.0007 2.11
99a -6.7103 120a 1.0169 1.36
99a -6.7103 122a 1.1428 5.43
100a -6.6905 116a 0.7131 1.02
100a -6.6905 117a 0.7760 1.08

160 singlet∆E (eV): 7.27Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 110a -0.1166 1.04
96a -7.4054 112a 0.2046 2.88
96a -7.4054 113a 0.3692 2.05
97a -7.3392 110a -0.1166 1.31
97a -7.3392 114a 0.5638 1.22
97a -7.3392 115a 0.6468 25.95
97a -7.3392 116a 0.7131 1.93
97a -7.3392 125a 1.4131 1.03
98a -7.1621 114a 0.5638 3.47
98a -7.1621 115a 0.6468 6.13

161 singlet∆E (eV): 7.28Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 108a -0.4407 5.01
94a -8.3141 110a -0.1166 1.44
97a -7.3392 110a -0.1166 1.77
97a -7.3392 115a 0.6468 38.75
97a -7.3392 116a 0.7131 1.93
97a -7.3392 122a 1.1428 1.08
97a -7.3392 125a 1.4131 1.37
99a -6.7103 115a 0.6468 1.38
99a -6.7103 118a 0.9127 1.39
99a -6.7103 119a 1.0007 1.6

162 singlet∆E (eV): 7.29Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 110a -0.1166 1.37
96a -7.4054 112a 0.2046 3.15
96a -7.4054 113a 0.3692 1.02
96a -7.4054 114a 0.5638 1.31
97a -7.3392 115a 0.6468 7.52
98a -7.1621 114a 0.5638 4.32
98a -7.1621 115a 0.6468 7.71
98a -7.1621 116a 0.7131 1.18
99a -6.7103 115a 0.6468 1.46
99a -6.7103 118a 0.9127 1.64

163 singlet∆E (eV): 7.29Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 108a -0.4407 5.68
99a -6.7103 115a 0.6468 3.15
99a -6.7103 118a 0.9127 14.54
99a -6.7103 119a 1.0007 1.56
99a -6.7103 121a 1.0368 15.04
99a -6.7103 122a 1.1428 7.41
99a -6.7103 123a 1.2496 2.53
99a -6.7103 124a 1.3404 2.38
99a -6.7103 128a 1.7545 1
100a -6.6905 115a 0.6468 4.43

164 singlet∆E (eV): 7.30Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.1621 116a 0.7131 1.04
99a -6.7103 117a 0.7760 3.97
99a -6.7103 118a 0.9127 18.05
99a -6.7103 119a 1.0007 2.71
99a -6.7103 120a 1.0169 6.65
99a -6.7103 121a 1.0368 11.4
99a -6.7103 123a 1.2496 1.31
100a -6.6905 116a 0.7131 1.01
100a -6.6905 117a 0.7760 2.14
100a -6.6905 118a 0.9127 12.68

165 singlet∆E (eV): 7.30Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 113a 0.3692 3.85
96a -7.4054 114a 0.5638 2.14
96a -7.4054 115a 0.6468 1.06
96a -7.4054 118a 0.9127 2.14
96a -7.4054 121a 1.0368 2.94
98a -7.1621 115a 0.6468 1.18
98a -7.1621 116a 0.7131 11.99
98a -7.1621 118a 0.9127 1.6
98a -7.1621 119a 1.0007 2.88
98a -7.1621 121a 1.0368 4.89

166 singlet∆E (eV): 7.31Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 108a -0.4407 1.21
96a -7.4054 114a 0.5638 3.81
96a -7.4054 116a 0.7131 5.4
96a -7.4054 118a 0.9127 1.63
98a -7.1621 112a 0.2046 1.44
98a -7.1621 114a 0.5638 1.69
98a -7.1621 116a 0.7131 16.12
98a -7.1621 117a 0.7760 19.08
98a -7.1621 118a 0.9127 4.83
98a -7.1621 122a 1.1428 1.13

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 120a 1.0169 1.02
98a -7.1621 114a 0.5638 1.29
98a -7.1621 115a 0.6468 2.34
98a -7.1621 116a 0.7131 1.47
98a -7.1621 117a 0.7760 3.09
98a -7.1621 118a 0.9127 2.8
99a -6.7103 118a 0.9127 2.42
99a -6.7103 121a 1.0368 1.32
100a -6.6905 117a 0.7760 1.15
100a -6.6905 121a 1.0368 5.9

168 singlet∆E (eV): 7.32Osc. strength : 6.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 108a -0.4407 2.01
94a -8.3141 110a -0.1166 2.55
98a -7.1621 115a 0.6468 1.63
98a -7.1621 117a 0.7760 2.13
98a -7.1621 118a 0.9127 1.85
99a -6.7103 118a 0.9127 4.51
99a -6.7103 120a 1.0169 2.01
99a -6.7103 121a 1.0368 2.43
100a -6.6905 118a 0.9127 5.2
100a -6.6905 120a 1.0169 2.06

169 singlet∆E (eV): 7.33Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 110a -0.1166 1.82
96a -7.4054 113a 0.3692 1.05
96a -7.4054 117a 0.7760 2.18
98a -7.1621 115a 0.6468 1.98
98a -7.1621 116a 0.7131 1.09
98a -7.1621 117a 0.7760 5.3
98a -7.1621 118a 0.9127 3.89
98a -7.1621 120a 1.0169 1.88
99a -6.7103 122a 1.1428 4.2
100a -6.6905 118a 0.9127 2.18

170 singlet∆E (eV): 7.34Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 110a -0.1166 1.23
95a -8.2096 110a -0.1166 8.76
96a -7.4054 113a 0.3692 3.33
96a -7.4054 114a 0.5638 1.02
96a -7.4054 118a 0.9127 1.18
96a -7.4054 122a 1.1428 1
98a -7.1621 115a 0.6468 1.52
98a -7.1621 116a 0.7131 3.37
98a -7.1621 117a 0.7760 11.77
98a -7.1621 120a 1.0169 5.44

171 singlet∆E (eV): 7.34Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 110a -0.1166 7.31
94a -8.3141 111a 0.0987 1.11
94a -8.3141 113a 0.3692 1.73
95a -8.2096 110a -0.1166 17.03
96a -7.4054 113a 0.3692 2.79
98a -7.1621 117a 0.7760 8.13
98a -7.1621 120a 1.0169 1.08
99a -6.7103 118a 0.9127 2.72
99a -6.7103 122a 1.1428 4.02
100a -6.6905 118a 0.9127 2.53

172 singlet∆E (eV): 7.35Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2096 110a -0.1166 23.23
96a -7.4054 118a 0.9127 1.21
98a -7.1621 118a 0.9127 2.28
98a -7.1621 119a 1.0007 3.41
98a -7.1621 121a 1.0368 2.92
99a -6.7103 117a 0.7760 1.77
99a -6.7103 119a 1.0007 1.03
99a -6.7103 121a 1.0368 4.31
99a -6.7103 122a 1.1428 4.81
100a -6.6905 118a 0.9127 1.43

173 singlet∆E (eV): 7.36Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 108a -0.4407 2.74
93a -8.3590 111a 0.0987 1.49
94a -8.3141 110a -0.1166 31.68
95a -8.2096 110a -0.1166 18.01
95a -8.2096 111a 0.0987 2.68
95a -8.2096 113a 0.3692 2.3
96a -7.4054 113a 0.3692 1.32
98a -7.1621 120a 1.0169 1.84
100a -6.6905 122a 1.1428 1.24
101a -6.6205 123a 1.2496 1.07

174 singlet∆E (eV): 7.36Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 105a -0.9468 1.93
95a -8.2096 110a -0.1166 1.88
96a -7.4054 117a 0.7760 1.84
97a -7.3392 109a -0.2212 1.44
98a -7.1621 115a 0.6468 2.23
98a -7.1621 116a 0.7131 6.41
98a -7.1621 117a 0.7760 1.66
98a -7.1621 118a 0.9127 7.95
98a -7.1621 121a 1.0368 1.56
101a -6.6205 120a 1.0169 1.99

175 singlet∆E (eV): 7.37Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.3141 110a -0.1166 19.04
95a -8.2096 110a -0.1166 2.85
96a -7.4054 116a 0.7131 2.11
96a -7.4054 121a 1.0368 1.34
98a -7.1621 115a 0.6468 1.26
98a -7.1621 117a 0.7760 1.6
98a -7.1621 118a 0.9127 2.44
98a -7.1621 120a 1.0169 3.33
98a -7.1621 121a 1.0368 1.99
99a -6.7103 122a 1.1428 3.71

176 singlet∆E (eV): 7.39Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 111a 0.0987 7.35
93a -8.3590 110a -0.1166 60.62
93a -8.3590 111a 0.0987 1.22
93a -8.3590 112a 0.2046 1.63
94a -8.3141 111a 0.0987 2.57
94a -8.3141 113a 0.3692 1.05
96a -7.4054 117a 0.7760 1.11
98a -7.1621 113a 0.3692 3.63
98a -7.1621 115a 0.6468 2.36
98a -7.1621 117a 0.7760 1.11

177 singlet∆E (eV): 7.39Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.2096 110a -0.1166 1.71
96a -7.4054 114a 0.5638 1.14
98a -7.1621 117a 0.7760 1.18
98a -7.1621 118a 0.9127 1.66
98a -7.1621 120a 1.0169 6.59
99a -6.7103 121a 1.0368 1.78
99a -6.7103 122a 1.1428 1.02
99a -6.7103 123a 1.2496 3.84
100a -6.6905 123a 1.2496 3.35
101a -6.6205 123a 1.2496 2.66

178 singlet∆E (eV): 7.39Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 108a -0.4407 1.06
96a -7.4054 111a 0.0987 1.08
96a -7.4054 113a 0.3692 1.56
96a -7.4054 116a 0.7131 2.56
96a -7.4054 118a 0.9127 4.7
96a -7.4054 119a 1.0007 1.02
96a -7.4054 122a 1.1428 1.36
98a -7.1621 114a 0.5638 1.02
98a -7.1621 115a 0.6468 3.91
98a -7.1621 116a 0.7131 6.34

179 singlet∆E (eV): 7.40Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 114a 0.5638 1.35
98a -7.1621 115a 0.6468 4.22
98a -7.1621 116a 0.7131 1.96
98a -7.1621 119a 1.0007 2.74
98a -7.1621 120a 1.0169 1.26
98a -7.1621 121a 1.0368 1.5
98a -7.1621 122a 1.1428 2.03
99a -6.7103 120a 1.0169 1.79
99a -6.7103 121a 1.0368 6.71
99a -6.7103 122a 1.1428 1.9

180 singlet∆E (eV): 7.42Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 114a 0.5638 9.72
96a -7.4054 115a 0.6468 3.81
96a -7.4054 116a 0.7131 2.5
96a -7.4054 117a 0.7760 3.54
98a -7.1621 114a 0.5638 4.41
98a -7.1621 117a 0.7760 2.32
98a -7.1621 118a 0.9127 1.22
98a -7.1621 119a 1.0007 1.22
101a -6.6205 123a 1.2496 5.34
101a -6.6205 124a 1.3404 13.5

181 singlet∆E (eV): 7.43Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 110a -0.1166 3.23
96a -7.4054 114a 0.5638 37.03
96a -7.4054 115a 0.6468 1.89
96a -7.4054 119a 1.0007 3.13
96a -7.4054 121a 1.0368 2.5
98a -7.1621 114a 0.5638 3.52
98a -7.1621 115a 0.6468 3.36
98a -7.1621 118a 0.9127 2.58
98a -7.1621 119a 1.0007 1.24
98a -7.1621 121a 1.0368 1.15

182 singlet∆E (eV): 7.44Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.6854 107a -0.7357 2.29
91a -8.6854 108a -0.4407 80.06
95a -8.2096 108a -0.4407 7.35

183 singlet∆E (eV): 7.46Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 115a 0.6468 3.39
96a -7.4054 119a 1.0007 1.7
98a -7.1621 115a 0.6468 1.66
98a -7.1621 116a 0.7131 1.57
98a -7.1621 118a 0.9127 2.01
98a -7.1621 120a 1.0169 1.46
99a -6.7103 119a 1.0007 2.63
99a -6.7103 122a 1.1428 3.41
99a -6.7103 123a 1.2496 8.91
99a -6.7103 125a 1.4131 2.79

184 singlet∆E (eV): 7.46Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 117a 0.7760 4.23
98a -7.1621 117a 0.7760 1.5
98a -7.1621 122a 1.1428 1.07
99a -6.7103 119a 1.0007 1.2
99a -6.7103 123a 1.2496 4.88
100a -6.6905 119a 1.0007 1.89
100a -6.6905 123a 1.2496 3.11
100a -6.6905 125a 1.4131 2.19
101a -6.6205 122a 1.1428 1.16
101a -6.6205 124a 1.3404 20.02

185 singlet∆E (eV): 7.47Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 110a -0.1166 4.08
93a -8.3590 111a 0.0987 2.05
96a -7.4054 115a 0.6468 9.04
96a -7.4054 117a 0.7760 2.72
96a -7.4054 119a 1.0007 1.8
98a -7.1621 115a 0.6468 3.26
98a -7.1621 120a 1.0169 8.46
99a -6.7103 119a 1.0007 1.88
99a -6.7103 123a 1.2496 4.36
99a -6.7103 125a 1.4131 1.41

186 singlet∆E (eV): 7.48Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3590 110a -0.1166 3.69
96a -7.4054 115a 0.6468 1.23
96a -7.4054 116a 0.7131 10.89
96a -7.4054 117a 0.7760 24.57
98a -7.1621 113a 0.3692 1.52
98a -7.1621 115a 0.6468 1.4
98a -7.1621 122a 1.1428 7.99
98a -7.1621 123a 1.2496 1.81
99a -6.7103 123a 1.2496 1.54
101a -6.6205 125a 1.4131 7.57

187 singlet∆E (eV): 7.49Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 109a -0.2212 1.58
91a -8.6854 109a -0.2212 1.19
91a -8.6854 110a -0.1166 1.78
92a -8.5391 109a -0.2212 1.82
92a -8.5391 110a -0.1166 32.09
92a -8.5391 112a 0.2046 1.11
93a -8.3590 111a 0.0987 18.84
94a -8.3141 109a -0.2212 2.33
94a -8.3141 111a 0.0987 4.08
95a -8.2096 109a -0.2212 1.17

188 singlet∆E (eV): 7.50Osc. strength : 6.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5765 109a -0.2212 2.65
90a -9.3439 109a -0.2212 20.01
91a -8.6854 109a -0.2212 8.88
92a -8.5391 109a -0.2212 4.68
92a -8.5391 110a -0.1166 4.76
93a -8.3590 109a -0.2212 2.07
93a -8.3590 111a 0.0987 2.22
94a -8.3141 109a -0.2212 16.53
95a -8.2096 109a -0.2212 7.69
97a -7.3392 114a 0.5638 1.47

189 singlet∆E (eV): 7.51Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 109a -0.2212 3.42
94a -8.3141 109a -0.2212 1.73
96a -7.4054 115a 0.6468 1.46
96a -7.4054 116a 0.7131 1.39
97a -7.3392 113a 0.3692 3.56
97a -7.3392 114a 0.5638 1.15
97a -7.3392 116a 0.7131 22.33
97a -7.3392 117a 0.7760 17.1
97a -7.3392 120a 1.0169 16.6
97a -7.3392 121a 1.0368 1.14

190 singlet∆E (eV): 7.51Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 114a 0.5638 9.89
96a -7.4054 115a 0.6468 14.66
96a -7.4054 116a 0.7131 11.46
96a -7.4054 119a 1.0007 1.9
97a -7.3392 116a 0.7131 1.17
98a -7.1621 115a 0.6468 1.53
98a -7.1621 119a 1.0007 6.49
101a -6.6205 125a 1.4131 1.22
101a -6.6205 126a 1.5538 1.33
102a -6.2766 127a 1.7238 5.1

191 singlet∆E (eV): 7.53Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.5391 110a -0.1166 1.79
96a -7.4054 115a 0.6468 20.71
96a -7.4054 116a 0.7131 5.24
96a -7.4054 117a 0.7760 3.4
96a -7.4054 120a 1.0169 1.49
98a -7.1621 114a 0.5638 2.5
98a -7.1621 115a 0.6468 2.52
98a -7.1621 118a 0.9127 2.96
98a -7.1621 120a 1.0169 2.42
98a -7.1621 121a 1.0368 5.41

192 singlet∆E (eV): 7.54Osc. strength : 5.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.5765 109a -0.2212 1.64
90a -9.3439 109a -0.2212 28.47
95a -8.2096 109a -0.2212 2.68
96a -7.4054 117a 0.7760 1.72
97a -7.3392 113a 0.3692 3.15
97a -7.3392 116a 0.7131 6.77
97a -7.3392 117a 0.7760 5.13
97a -7.3392 119a 1.0007 7.43
97a -7.3392 121a 1.0368 3.53
97a -7.3392 123a 1.2496 2.39

193 singlet∆E (eV): 7.54Osc. strength : 9.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 109a -0.2212 2.19
92a -8.5391 110a -0.1166 1
96a -7.4054 115a 0.6468 3.25
96a -7.4054 116a 0.7131 4.92
96a -7.4054 117a 0.7760 4.13
96a -7.4054 122a 1.1428 1.05
98a -7.1621 118a 0.9127 1.06
98a -7.1621 120a 1.0169 1.9
98a -7.1621 121a 1.0368 1.05
99a -6.7103 123a 1.2496 2.33

194 singlet∆E (eV): 7.54Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 116a 0.7131 2.35
96a -7.4054 120a 1.0169 1.26
98a -7.1621 120a 1.0169 2.3
99a -6.7103 120a 1.0169 3.92
99a -6.7103 121a 1.0368 1.77
99a -6.7103 122a 1.1428 3.29
99a -6.7103 123a 1.2496 10.48
99a -6.7103 124a 1.3404 2.91
99a -6.7103 125a 1.4131 4.02
99a -6.7103 127a 1.7238 2.44

195 singlet∆E (eV): 7.54Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 109a -0.2212 12.48
95a -8.2096 109a -0.2212 1.77
96a -7.4054 114a 0.5638 1.63
96a -7.4054 116a 0.7131 2.59
96a -7.4054 117a 0.7760 6.05
96a -7.4054 119a 1.0007 1.04
96a -7.4054 122a 1.1428 1.26
97a -7.3392 117a 0.7760 2.36
97a -7.3392 119a 1.0007 1.3
97a -7.3392 121a 1.0368 1.14

196 singlet∆E (eV): 7.55Osc. strength : 4.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 121a 1.0368 1.77
99a -6.7103 122a 1.1428 4
99a -6.7103 123a 1.2496 1.44
99a -6.7103 124a 1.3404 14.17
100a -6.6905 124a 1.3404 18.36
101a -6.6205 124a 1.3404 1.87
102a -6.2766 130a 1.8541 28.35
102a -6.2766 131a 2.0416 1.31
102a -6.2766 132a 2.1198 1.39
103a -6.1241 131a 2.0416 1.63

197 singlet∆E (eV): 7.56Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.4054 116a 0.7131 6.22
96a -7.4054 120a 1.0169 1.19
98a -7.1621 118a 0.9127 1.41
98a -7.1621 119a 1.0007 1.31
98a -7.1621 120a 1.0169 2.74
100a -6.6905 123a 1.2496 1.06
101a -6.6205 124a 1.3404 3.16
101a -6.6205 129a 1.7991 1.63
102a -6.2766 128a 1.7545 1.34
102a -6.2766 129a 1.7991 2.63

198 singlet∆E (eV): 7.56Osc. strength : 6.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.0903 105a -0.9468 1.68
91a -8.6854 105a -0.9468 2.01
91a -8.6854 109a -0.2212 1.01
94a -8.3141 109a -0.2212 1.73
97a -7.3392 109a -0.2212 1.41
98a -7.1621 119a 1.0007 1.09
98a -7.1621 120a 1.0169 2.64
98a -7.1621 121a 1.0368 1.05
100a -6.6905 124a 1.3404 1.6
101a -6.6205 125a 1.4131 5.22

199 singlet∆E (eV): 7.58Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.3439 109a -0.2212 12.78
91a -8.6854 109a -0.2212 2.1
93a -8.3590 109a -0.2212 2.7
94a -8.3141 109a -0.2212 50.7
94a -8.3141 110a -0.1166 1.01
97a -7.3392 113a 0.3692 1.56
97a -7.3392 116a 0.7131 2.24
97a -7.3392 117a 0.7760 3.62
97a -7.3392 119a 1.0007 4.43
97a -7.3392 121a 1.0368 1.32

200 singlet∆E (eV): 7.59Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.7103 119a 1.0007 1.57
99a -6.7103 120a 1.0169 2.88
99a -6.7103 121a 1.0368 1.42
99a -6.7103 122a 1.1428 1.28
99a -6.7103 123a 1.2496 1.19
99a -6.7103 124a 1.3404 15.07
99a -6.7103 126a 1.5538 7.96
99a -6.7103 130a 1.8541 2.68
100a -6.6905 119a 1.0007 1.66
100a -6.6905 120a 1.0169 3.43

Final results

Total Energy -1931.53647143 Eh
Final Single Point Energy -1931.44424683
CPCM Dielectric -0.07179688 Eh
Nuclear Repulsion 2698.71389491 Eh

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