GENERAL INFO

Title: /Principal_dataset/3d 3d-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328831
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14N6O3S2
Calculation type: Single point
Method: DFT ( 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 C22 1.648584
S2 C20 1.648236
O3 C11 1.357018
O3 H40 0.961162
N4 H30 1.029681
N4 H29 1.004545
N4 C23 1.334769
N5 C17 1.343134
N5 H32 1.004649
N5 H31 1.026554
O6 C26 1.233997
O7 C16 1.230443
C8 C12 1.523196
C8 C15 1.510191
C8 H35 1.094693
C8 C25 1.507387
C9 H36 1.086234
C9 C11 1.387135
C9 C10 1.386066
C10 C12 1.387684
C10 H37 1.083637
C11 C13 1.388498
C12 C14 1.391360
C13 H38 1.083164
C13 C14 1.381384
C14 H39 1.083988
C15 C16 1.423120
C15 C17 1.379121
C16 N18 1.395410
C17 N19 1.371457
N18 H34 1.009600
N18 C20 1.350153
N19 H28 1.008110
N19 C20 1.363229
N21 H27 1.008190
N21 C23 1.373422
N21 C22 1.362366
C22 N24 1.350856
C23 C25 1.380247
N24 C26 1.392563
N24 H33 1.009368
C25 C26 1.422148

Total SCF energy

Value Units
Total Energy -1929.33807214 Eh
Nuclear Repulsion 2659.55728702 Eh
Electronic Energy -4588.89535915 Eh
One Electron Energy -7932.86359311 Eh
Two Electron Energy 3343.96823395 Eh
Potential Energy -3851.71192227 Eh
Kinetic Energy 1922.37385014 Eh
Virial Ratio 2.00362272

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.06368 2.60037 -0.46331
y 7.29065 -7.09146 0.19919
z 6.26397 -6.03817 0.22580
μ [Debye] 1.40448

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 -70.902873 0.00 0 0.0000
1 singlet -70.757062 3.97 32002 312.487 1.95E-04 3.53E-02 -2.63E-02 -8.04E-03 4.48E-02
2 singlet -70.756687 3.98 32084 311.686 2.70E-05 5.59E-03 -4.64E-03 1.49E-02 1.67E-02
3 singlet -70.743903 4.33 34890 286.620 3.38E-01 1.75 2.92E-01 2.08E-01 1.78
4 singlet -70.741388 4.39 35442 282.157 1.28E-04 2.16E-02 8.98E-03 -2.54E-02 3.46E-02
5 singlet -70.739278 4.45 35905 278.517 2.42E-02 9.98E-02 3.63E-01 2.83E-01 4.71E-01
6 singlet -70.738188 4.48 36144 276.674 1.26E-02 3.25E-01 -8.02E-02 5.43E-02 3.39E-01
7 singlet -70.732515 4.64 37389 267.461 5.14E-02 -2.64E-01 3.85E-01 4.84E-01 6.73E-01
8 singlet -70.730400 4.69 37853 264.181 4.98E-02 -5.34E-01 -3.67E-01 -1.11E-01 6.58E-01
9 singlet -70.728569 4.74 38255 261.405 5.28E-02 -1.01E-01 5.31E-01 -4.02E-01 6.74E-01
10 singlet -70.726896 4.79 38622 258.920 1.19E-02 2.13E-01 2.26E-01 7.29E-02 3.19E-01
11 singlet -70.725476 4.83 38934 256.848 6.99E-04 1.46E-02 -6.57E-02 3.70E-02 7.68E-02
12 singlet -70.724358 4.86 39179 255.239 7.43E-03 -2.47E-01 -2.31E-02 2.31E-02 2.49E-01
13 singlet -70.723858 4.87 39289 254.526 1.63E-03 6.25E-02 -8.49E-02 5.07E-02 1.17E-01
14 singlet -70.722903 4.90 39499 253.176 4.38E-03 -1.88E-01 -2.10E-02 2.68E-02 1.91E-01
15 singlet -70.718798 5.01 40400 247.530 3.81E-02 -1.18E-01 4.07E-01 3.61E-01 5.57E-01
16 singlet -70.718422 5.02 40482 247.025 1.24E-01 2.26E-01 -6.81E-01 -7.02E-01 1.00
17 singlet -70.715459 5.10 41132 243.119 9.97E-02 -8.85E-01 -1.17E-01 -2.61E-02 8.93E-01
18 singlet -70.714490 5.13 41345 241.869 3.10E-02 -4.74E-01 4.44E-02 -1.41E-01 4.97E-01
19 singlet -70.714258 5.13 41396 241.571 3.34E-02 4.09E-01 -2.49E-01 -1.87E-01 5.15E-01
20 singlet -70.713515 5.15 41559 240.623 4.99E-03 -8.89E-02 3.02E-02 1.75E-01 1.98E-01
21 singlet -70.713421 5.16 41580 240.505 6.17E-02 -6.77E-01 -1.62E-01 -5.51E-02 6.99E-01
22 singlet -70.712769 5.17 41723 239.680 4.68E-02 5.03E-01 2.40E-01 2.41E-01 6.07E-01
23 singlet -70.710676 5.23 42182 237.069 1.11E-02 2.65E-01 -1.26E-01 -2.43E-02 2.94E-01
24 singlet -70.708812 5.28 42591 234.792 9.86E-03 3.61E-02 -2.39E-01 1.33E-01 2.76E-01
25 singlet -70.707811 5.31 42811 233.588 4.38E-02 -3.60E-01 2.56E-01 -3.76E-01 5.80E-01
26 singlet -70.707228 5.32 42939 232.891 9.40E-03 9.99E-03 9.13E-02 2.52E-01 2.68E-01
27 singlet -70.705521 5.37 43313 230.877 1.13E-02 2.75E-01 8.44E-02 -5.25E-02 2.93E-01
28 singlet -70.705039 5.38 43419 230.315 1.35E-02 -2.74E-01 -1.51E-01 6.62E-02 3.20E-01
29 singlet -70.704550 5.40 43527 229.747 1.58E-01 -9.63E-01 -5.12E-01 7.59E-02 1.09
30 singlet -70.703330 5.43 43794 228.342 9.17E-03 2.48E-01 8.53E-02 -1.47E-02 2.62E-01
31 singlet -70.701924 5.47 44103 226.744 9.38E-03 -7.01E-02 -2.01E-01 -1.56E-01 2.64E-01
32 singlet -70.701413 5.48 44215 226.169 3.07E-03 -1.41E-01 -2.76E-02 4.66E-02 1.51E-01
33 singlet -70.700191 5.52 44483 224.805 1.85E-01 -1.09 -4.18E-01 -2.87E-02 1.17
34 singlet -70.698621 5.56 44828 223.078 5.44E-03 -1.48E-01 8.46E-02 1.03E-01 1.99E-01
35 singlet -70.697087 5.60 45165 221.415 2.60E-02 -1.06E-01 2.70E-01 3.25E-01 4.35E-01
36 singlet -70.696621 5.61 45267 220.914 4.53E-03 1.26E-01 -9.09E-02 -9.30E-02 1.81E-01
37 singlet -70.696038 5.63 45395 220.292 5.49E-02 -1.00E-01 4.00E-01 4.77E-01 6.31E-01
38 singlet -70.693950 5.68 45853 218.090 3.42E-03 7.35E-02 1.17E-01 7.33E-02 1.56E-01
39 singlet -70.692926 5.71 46078 217.026 1.31E-02 1.68E-01 -5.89E-02 -2.49E-01 3.06E-01
40 singlet -70.692311 5.73 46213 216.393 8.48E-03 1.31E-01 -8.76E-02 -1.88E-01 2.45E-01
41 singlet -70.691575 5.75 46374 215.639 4.11E-03 -1.11E-01 1.23E-01 -3.97E-02 1.70E-01
42 singlet -70.691481 5.75 46395 215.542 3.50E-03 2.71E-02 6.01E-02 1.43E-01 1.57E-01
43 singlet -70.690674 5.77 46572 214.723 4.52E-03 -1.74E-01 3.53E-02 -1.12E-02 1.78E-01
44 singlet -70.690652 5.77 46577 214.701 1.49E-02 1.10E-01 2.41E-01 1.87E-01 3.25E-01
45 singlet -70.689986 5.79 46723 214.029 2.01E-02 1.84E-02 3.57E-01 1.16E-01 3.76E-01
46 singlet -70.689870 5.80 46749 213.913 8.10E-03 -6.85E-02 2.17E-01 7.18E-02 2.38E-01
47 singlet -70.689558 5.80 46817 213.600 3.68E-03 1.51E-01 -1.26E-02 -5.19E-02 1.61E-01
48 singlet -70.689304 5.81 46873 213.346 1.08E-02 -1.14E-01 1.64E-01 1.90E-01 2.76E-01
49 singlet -70.688541 5.83 47040 212.586 1.56E-02 -1.95E-01 -2.52E-01 -8.89E-02 3.31E-01
50 singlet -70.686733 5.88 47437 210.808 1.01E-02 1.28E-01 1.61E-01 -1.67E-01 2.65E-01
51 singlet -70.686498 5.89 47489 210.579 3.53E-03 1.42E-01 6.55E-02 3.16E-03 1.56E-01
52 singlet -70.685643 5.91 47676 209.750 2.20E-02 -2.77E-01 -2.66E-01 6.54E-02 3.90E-01
53 singlet -70.684982 5.93 47821 209.114 1.11E-03 6.39E-02 -5.23E-02 -2.95E-02 8.78E-02
54 singlet -70.684200 5.95 47993 208.366 8.48E-03 1.22E-01 -1.18E-01 -1.71E-01 2.41E-01
55 singlet -70.683954 5.96 48047 208.132 1.38E-02 2.30E-01 -1.39E-01 -1.49E-01 3.08E-01
56 singlet -70.683728 5.96 48097 207.917 2.82E-02 3.20E-01 1.75E-02 3.00E-01 4.39E-01
57 singlet -70.682984 5.98 48260 207.214 1.98E-03 9.03E-02 5.31E-02 5.04E-02 1.16E-01
58 singlet -70.681237 6.03 48643 205.581 8.95E-02 3.68E-01 -5.79E-01 3.66E-01 7.78E-01
59 singlet -70.680036 6.06 48907 204.473 1.52E-03 2.11E-02 9.72E-02 1.87E-02 1.01E-01
60 singlet -70.679378 6.08 49051 203.871 4.01E-02 -2.50E-01 3.70E-01 -2.63E-01 5.19E-01
61 singlet -70.678680 6.10 49204 203.236 8.43E-03 5.36E-02 -6.84E-02 2.21E-01 2.37E-01
62 singlet -70.677751 6.13 49408 202.397 1.43E-02 -2.65E-01 1.22E-01 -9.92E-02 3.08E-01
63 singlet -70.677632 6.13 49434 202.290 2.56E-02 3.85E-01 -1.10E-01 1.02E-01 4.13E-01
64 singlet -70.677479 6.13 49468 202.153 2.10E-02 3.61E-01 -9.77E-02 2.23E-02 3.74E-01
65 singlet -70.676990 6.15 49575 201.716 4.68E-02 1.81E-01 -3.99E-01 3.44E-01 5.57E-01
66 singlet -70.676811 6.15 49615 201.555 1.86E-02 -2.51E-01 6.67E-02 -2.36E-01 3.51E-01
67 singlet -70.676099 6.17 49771 200.922 1.05E-02 -2.53E-02 -2.61E-01 -2.00E-02 2.63E-01
68 singlet -70.675989 6.17 49795 200.825 2.07E-02 -6.49E-02 3.00E-01 2.05E-01 3.70E-01
69 singlet -70.675511 6.19 49900 200.403 8.04E-03 1.09E-02 -5.21E-02 -2.24E-01 2.30E-01
70 singlet -70.675243 6.19 49959 200.167 6.19E-03 -5.75E-02 1.38E-01 1.35E-01 2.02E-01
71 singlet -70.674805 6.21 50055 199.783 1.25E-02 1.42E-01 -1.83E-01 -1.69E-01 2.87E-01
72 singlet -70.673203 6.25 50407 198.389 1.39E-03 -3.26E-02 2.17E-02 -8.70E-02 9.54E-02
73 singlet -70.672361 6.27 50591 197.664 8.02E-05 2.72E-03 2.03E-02 -1.01E-02 2.28E-02
74 singlet -70.671584 6.29 50762 197.000 5.99E-03 2.96E-02 1.37E-01 1.37E-01 1.97E-01
75 singlet -70.671350 6.30 50813 196.801 5.34E-04 1.60E-02 -4.87E-02 2.87E-02 5.88E-02
76 singlet -70.671188 6.30 50849 196.664 4.80E-03 -1.26E-01 -1.38E-02 -1.22E-01 1.76E-01
77 singlet -70.670992 6.31 50892 196.497 3.85E-03 -5.87E-02 1.15E-01 8.97E-02 1.57E-01
78 singlet -70.670232 6.33 51059 195.856 1.03E-03 7.10E-02 -1.50E-02 3.72E-02 8.16E-02
79 singlet -70.669544 6.35 51210 195.278 6.09E-03 2.20E-02 -1.68E-01 -1.01E-01 1.97E-01
80 singlet -70.668956 6.37 51339 194.787 2.05E-03 -3.51E-03 1.03E-01 -4.87E-02 1.14E-01
81 singlet -70.667968 6.39 51556 193.968 1.96E-02 1.14E-01 -3.07E-01 -1.33E-01 3.54E-01
82 singlet -70.667745 6.40 51604 193.784 5.49E-03 3.03E-02 -1.82E-01 2.70E-02 1.87E-01
83 singlet -70.666805 6.42 51811 193.012 5.74E-03 -8.55E-02 7.53E-02 -1.53E-01 1.91E-01
84 singlet -70.666444 6.43 51890 192.718 4.54E-03 -1.68E-01 -1.96E-02 -1.28E-02 1.69E-01
85 singlet -70.664620 6.48 52290 191.242 5.14E-04 5.09E-02 -2.30E-02 -1.04E-02 5.69E-02
86 singlet -70.664232 6.49 52375 190.931 2.96E-03 3.39E-02 -1.29E-01 2.63E-02 1.36E-01
87 singlet -70.663784 6.51 52474 190.574 5.89E-04 4.73E-02 -1.56E-02 3.48E-02 6.08E-02
88 singlet -70.663273 6.52 52586 190.167 3.43E-03 8.89E-02 -1.77E-02 -1.15E-01 1.46E-01
89 singlet -70.661823 6.56 52904 189.023 1.99E-02 8.62E-02 -2.40E-01 -2.41E-01 3.52E-01
90 singlet -70.661285 6.57 53022 188.602 5.76E-03 1.00E-01 1.04E-01 -1.22E-01 1.89E-01
91 singlet -70.661097 6.58 53063 188.456 5.84E-03 4.83E-03 1.84E-01 4.78E-02 1.90E-01
92 singlet -70.660871 6.59 53113 188.279 5.12E-03 2.00E-02 1.64E-01 6.50E-02 1.78E-01
93 singlet -70.660507 6.60 53193 187.996 1.80E-03 -4.98E-02 -1.60E-02 9.17E-02 1.05E-01
94 singlet -70.659870 6.61 53333 187.504 5.54E-03 1.44E-01 -8.97E-02 7.25E-02 1.85E-01
95 singlet -70.659729 6.62 53364 187.395 4.29E-03 1.30E-01 9.62E-02 1.37E-02 1.62E-01
96 singlet -70.659658 6.62 53379 187.341 1.57E-03 8.82E-02 -3.52E-02 -2.63E-02 9.85E-02
97 singlet -70.658588 6.65 53614 186.520 8.37E-03 -2.21E-01 -4.50E-02 1.11E-02 2.26E-01
98 singlet -70.658317 6.65 53674 186.313 3.14E-03 -1.15E-01 6.03E-02 4.79E-02 1.38E-01
99 singlet -70.658040 6.66 53734 186.103 8.94E-03 1.52E-01 -1.42E-01 1.05E-01 2.34E-01
100 singlet -70.657609 6.67 53829 185.775 2.14E-02 3.27E-01 1.26E-01 -8.69E-02 3.61E-01
101 singlet -70.657398 6.68 53875 185.616 5.73E-03 -1.14E-01 -4.60E-02 1.40E-01 1.87E-01
102 singlet -70.656568 6.70 54057 184.990 8.98E-03 1.82E-01 1.14E-01 9.08E-02 2.33E-01
103 singlet -70.656239 6.71 54130 184.744 7.72E-03 7.22E-02 -6.76E-03 -2.04E-01 2.16E-01
104 singlet -70.655809 6.72 54224 184.422 2.13E-02 2.51E-01 2.55E-01 -3.32E-02 3.60E-01
105 singlet -70.655650 6.73 54259 184.303 4.21E-03 1.21E-01 -2.54E-02 1.00E-01 1.59E-01
106 singlet -70.655091 6.74 54382 183.887 1.06E-02 2.39E-01 6.00E-02 6.20E-02 2.54E-01
107 singlet -70.654745 6.75 54458 183.631 1.11E-02 2.46E-01 -6.14E-02 5.41E-02 2.59E-01
108 singlet -70.654375 6.76 54539 183.358 5.06E-03 7.54E-02 1.49E-01 -5.05E-02 1.74E-01
109 singlet -70.654028 6.77 54615 183.102 2.42E-02 -3.01E-01 -2.31E-01 3.86E-02 3.82E-01
110 singlet -70.653841 6.78 54656 182.965 2.13E-02 3.04E-01 1.87E-01 3.02E-02 3.58E-01
111 singlet -70.653558 6.78 54718 182.757 5.51E-03 1.32E-01 -6.22E-02 -1.07E-01 1.82E-01
112 singlet -70.652992 6.80 54842 182.343 1.08E-02 -1.98E-01 -1.11E-01 -1.13E-01 2.54E-01
113 singlet -70.652570 6.81 54935 182.036 2.81E-03 -5.17E-02 8.14E-02 -8.68E-02 1.29E-01
114 singlet -70.652260 6.82 55003 181.810 2.36E-02 -1.90E-01 3.11E-01 -9.35E-02 3.76E-01
115 singlet -70.651993 6.83 55062 181.617 1.03E-01 6.37E-01 4.13E-01 -2.01E-01 7.85E-01
116 singlet -70.651691 6.83 55128 181.399 2.37E-02 -3.13E-01 -1.74E-01 1.16E-01 3.76E-01
117 singlet -70.651483 6.84 55173 181.248 2.63E-03 2.40E-02 1.18E-01 -3.46E-02 1.25E-01
118 singlet -70.651173 6.85 55241 181.025 7.12E-02 -6.01E-01 -2.49E-01 -2.17E-02 6.51E-01
119 singlet -70.650584 6.87 55371 180.602 1.85E-02 1.69E-01 -2.19E-01 1.83E-01 3.31E-01
120 singlet -70.649534 6.89 55601 179.854 2.45E-03 -1.10E-01 4.40E-02 1.80E-02 1.20E-01
121 singlet -70.648668 6.92 55791 179.241 6.93E-03 -8.99E-04 -1.87E-03 2.02E-01 2.02E-01
122 singlet -70.647726 6.94 55998 178.580 4.86E-03 1.20E-01 -3.55E-02 -1.13E-01 1.69E-01
123 singlet -70.647479 6.95 56052 178.406 1.08E-03 -4.40E-02 -6.07E-02 2.69E-02 7.97E-02
124 singlet -70.646312 6.98 56308 177.595 1.43E-01 2.94E-01 6.94E-01 -5.17E-01 9.15E-01
125 singlet -70.646101 6.99 56355 177.449 6.34E-02 4.82E-01 -3.02E-01 2.15E-01 6.08E-01
126 singlet -70.645182 7.01 56556 176.816 3.10E-02 -4.16E-01 -7.62E-02 -4.27E-02 4.25E-01
127 singlet -70.644603 7.03 56683 176.420 2.13E-01 3.45E-01 -8.52E-01 6.26E-01 1.11
128 singlet -70.644295 7.04 56751 176.210 6.93E-02 3.91E-01 -4.44E-01 -2.26E-01 6.34E-01
129 singlet -70.644255 7.04 56760 176.183 1.49E-01 -4.18E-01 6.78E-01 -4.79E-01 9.30E-01
130 singlet -70.643701 7.05 56881 175.806 1.42E-02 1.44E-01 2.44E-01 4.16E-02 2.87E-01
131 singlet -70.643188 7.07 56994 175.459 2.04E-01 -1.05E-01 9.68E-01 -4.78E-01 1.08
132 singlet -70.642827 7.08 57073 175.216 9.89E-02 2.83E-01 -6.67E-01 2.11E-01 7.55E-01
133 singlet -70.642644 7.08 57113 175.092 7.00E-02 -2.21E-01 3.09E-01 5.08E-01 6.35E-01
134 singlet -70.642379 7.09 57172 174.914 6.70E-03 -1.35E-01 2.90E-02 1.39E-01 1.96E-01
135 singlet -70.641589 7.11 57345 174.385 3.91E-02 1.73E-01 -3.66E-01 -2.46E-01 4.74E-01
136 singlet -70.641277 7.12 57413 174.177 2.59E-02 9.24E-02 -2.39E-01 -2.87E-01 3.85E-01
137 singlet -70.640841 7.13 57509 173.887 5.23E-02 2.99E-04 -5.31E-01 -1.30E-01 5.47E-01
138 singlet -70.639901 7.16 57715 173.266 1.41E-01 7.74E-02 5.17E-01 7.31E-01 8.99E-01
139 singlet -70.639493 7.17 57805 172.997 8.69E-02 -2.62E-01 5.76E-01 -3.06E-01 7.03E-01
140 singlet -70.639326 7.17 57842 172.888 1.24E-01 -4.22E-01 7.16E-01 -1.16E-01 8.40E-01
141 singlet -70.639101 7.18 57891 172.740 1.74E-02 -1.64E-01 -1.72E-01 2.05E-01 3.15E-01
142 singlet -70.638525 7.19 58017 172.364 1.00E-02 -2.12E-02 2.04E-01 1.20E-01 2.38E-01
143 singlet -70.638225 7.20 58083 172.168 5.36E-02 3.35E-01 3.28E-01 2.88E-01 5.51E-01
144 singlet -70.638000 7.21 58133 172.022 4.29E-02 2.04E-01 -3.59E-01 -2.68E-01 4.93E-01
145 singlet -70.637915 7.21 58151 171.967 9.28E-03 -2.22E-01 3.41E-02 -4.44E-02 2.29E-01
146 singlet -70.637235 7.23 58301 171.526 8.36E-03 1.31E-01 -1.72E-01 -4.25E-03 2.17E-01
147 singlet -70.637060 7.23 58339 171.414 2.62E-02 2.18E-01 -3.82E-03 3.17E-01 3.85E-01
148 singlet -70.636891 7.24 58376 171.305 5.49E-02 3.91E-02 4.87E-01 2.64E-01 5.56E-01
149 singlet -70.636670 7.24 58425 171.163 1.28E-02 1.11E-01 2.14E-01 1.19E-01 2.69E-01
150 singlet -70.636569 7.25 58447 171.098 5.97E-02 2.16E-01 -4.83E-01 -2.35E-01 5.79E-01
151 singlet -70.636105 7.26 58549 170.800 1.75E-01 -1.63E-01 9.60E-01 1.88E-01 9.92E-01
152 singlet -70.635742 7.27 58628 170.568 5.08E-02 2.24E-02 4.68E-01 -2.55E-01 5.34E-01
153 singlet -70.635036 7.29 58783 170.119 4.49E-02 -8.84E-02 3.73E-01 3.23E-01 5.01E-01
154 singlet -70.634934 7.29 58806 170.054 2.86E-02 -1.49E-01 1.17E-01 3.52E-01 4.00E-01
155 singlet -70.634738 7.30 58849 169.929 3.86E-02 2.24E-01 -3.81E-01 -1.41E-01 4.64E-01
156 singlet -70.634548 7.30 58890 169.809 2.48E-02 -1.14E-01 3.42E-01 9.29E-02 3.73E-01
157 singlet -70.634157 7.31 58976 169.562 4.69E-03 4.23E-02 -1.54E-01 2.02E-02 1.61E-01
158 singlet -70.633974 7.32 59016 169.447 1.09E-02 1.53E-01 -1.61E-01 1.05E-01 2.46E-01
159 singlet -70.633345 7.33 59154 169.051 2.92E-02 -7.05E-02 -3.17E-01 -2.38E-01 4.03E-01
160 singlet -70.633185 7.34 59189 168.951 5.51E-02 -9.14E-03 4.14E-01 3.67E-01 5.53E-01
161 singlet -70.632768 7.35 59281 168.690 1.36E-02 -7.48E-02 -2.50E-01 8.44E-02 2.74E-01
162 singlet -70.632558 7.36 59327 168.559 3.62E-02 -4.43E-01 -5.19E-02 -4.00E-02 4.48E-01
163 singlet -70.632262 7.36 59392 168.375 2.01E-02 -1.01E-01 2.78E-01 1.53E-01 3.34E-01
164 singlet -70.632153 7.37 59416 168.307 1.43E-02 -1.03E-01 1.97E-01 1.72E-01 2.82E-01
165 singlet -70.631981 7.37 59454 168.200 3.34E-02 1.24E-01 3.11E-01 -2.69E-01 4.30E-01
166 singlet -70.631508 7.38 59558 167.907 1.55E-02 -2.56E-01 1.38E-01 3.60E-02 2.93E-01
167 singlet -70.631364 7.39 59589 167.818 2.76E-02 -1.85E-01 -3.07E-01 1.53E-01 3.91E-01
168 singlet -70.631022 7.40 59664 167.607 3.85E-03 -1.07E-01 9.39E-02 -3.14E-02 1.45E-01
169 singlet -70.630370 7.42 59807 167.206 6.28E-03 1.42E-01 -8.30E-02 8.59E-02 1.86E-01
170 singlet -70.629251 7.45 60053 166.522 6.76E-04 9.20E-03 3.19E-03 6.01E-02 6.09E-02
171 singlet -70.628871 7.46 60136 166.291 4.93E-03 8.76E-02 -6.79E-02 1.21E-01 1.64E-01
172 singlet -70.628572 7.46 60202 166.110 1.16E-02 -2.32E-01 -3.70E-02 8.94E-02 2.52E-01
173 singlet -70.628084 7.48 60309 165.815 6.37E-03 1.73E-01 6.61E-02 1.34E-02 1.86E-01
174 singlet -70.627970 7.48 60334 165.746 1.92E-02 -3.23E-01 -1.44E-02 3.21E-03 3.24E-01
175 singlet -70.627095 7.50 60526 165.220 1.08E-03 -2.26E-02 -6.11E-02 4.06E-02 7.68E-02
176 singlet -70.626905 7.51 60568 165.106 5.98E-04 1.12E-03 -5.63E-02 8.89E-03 5.70E-02
177 singlet -70.625997 7.53 60767 164.565 5.39E-03 1.04E-01 6.22E-02 1.20E-01 1.70E-01
178 singlet -70.625520 7.55 60872 164.282 2.25E-02 -3.26E-01 1.22E-01 2.07E-02 3.49E-01
179 singlet -70.625470 7.55 60883 164.252 8.97E-03 1.33E-01 -1.07E-01 -1.38E-01 2.20E-01
180 singlet -70.624611 7.57 61071 163.745 2.65E-03 -5.51E-02 9.64E-02 4.42E-02 1.19E-01
181 singlet -70.624268 7.58 61146 163.543 4.34E-03 -4.79E-02 -2.11E-02 1.43E-01 1.52E-01
182 singlet -70.623857 7.59 61237 163.302 1.46E-02 2.73E-01 -6.16E-02 1.73E-02 2.80E-01
183 singlet -70.623540 7.60 61306 163.117 1.82E-02 -2.70E-01 -1.27E-01 -9.37E-02 3.12E-01
184 singlet -70.623206 7.61 61380 162.922 1.11E-02 -2.00E-02 -2.34E-01 -6.76E-02 2.44E-01
185 singlet -70.623007 7.62 61423 162.806 5.47E-03 -8.46E-02 -1.21E-01 -8.66E-02 1.71E-01
186 singlet -70.622712 7.62 61488 162.635 4.16E-03 -1.41E-01 7.91E-03 4.60E-02 1.49E-01
187 singlet -70.622609 7.63 61511 162.575 3.64E-03 -2.40E-02 -4.44E-02 -1.30E-01 1.39E-01
188 singlet -70.622497 7.63 61535 162.510 1.56E-03 -3.75E-03 9.05E-02 -1.31E-02 9.15E-02
189 singlet -70.622349 7.63 61568 162.425 4.17E-03 1.17E-01 1.77E-02 -9.06E-02 1.49E-01
190 singlet -70.622107 7.64 61621 162.284 3.69E-03 -7.79E-02 7.91E-02 8.61E-02 1.40E-01
191 singlet -70.621774 7.65 61694 162.093 4.77E-03 -3.31E-02 -1.51E-01 -3.71E-02 1.59E-01
192 singlet -70.621597 7.65 61733 161.990 4.51E-03 1.39E-01 6.72E-02 4.02E-03 1.55E-01
193 singlet -70.621328 7.66 61792 161.836 4.58E-02 -1.00E-01 -4.66E-01 1.28E-01 4.94E-01
194 singlet -70.620939 7.67 61877 161.612 5.89E-02 -1.19E-02 -5.41E-01 1.40E-01 5.59E-01
195 singlet -70.620908 7.67 61884 161.594 5.21E-03 5.15E-03 9.33E-02 1.37E-01 1.66E-01
196 singlet -70.620426 7.69 61990 161.319 2.10E-02 7.91E-02 -2.22E-01 -2.36E-01 3.34E-01
197 singlet -70.620305 7.69 62016 161.250 5.28E-03 1.26E-01 -8.25E-02 7.29E-02 1.67E-01
198 singlet -70.620064 7.70 62069 161.113 2.46E-03 4.61E-02 -1.04E-01 -4.74E-03 1.14E-01
199 singlet -70.619870 7.70 62112 161.002 2.48E-03 6.36E-02 7.11E-03 9.51E-02 1.14E-01
200 singlet -70.619313 7.72 62234 160.686 6.59E-02 5.74E-01 3.00E-02 1.33E-01 5.90E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.97Osc. strength : 1.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8274 101a -1.3470 27.8
97a -6.8274 102a -1.1581 13.56
97a -6.8274 103a -1.0932 16.93
98a -6.8070 101a -1.3470 30.32
98a -6.8070 102a -1.1581 2.24
98a -6.8070 103a -1.0932 3.55
99a -6.4292 101a -1.3470 1.47

2 singlet∆E (eV): 3.98Osc. strength : 2.70E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 101a -1.3470 1.55
97a -6.8274 101a -1.3470 26.71
97a -6.8274 102a -1.1581 3.89
97a -6.8274 103a -1.0932 3.03
98a -6.8070 101a -1.3470 25.24
98a -6.8070 102a -1.1581 19.09
98a -6.8070 103a -1.0932 17.74

3 singlet∆E (eV): 4.33Osc. strength : 3.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 101a -1.3470 1.7
99a -6.4292 101a -1.3470 2.75
100a -6.3614 101a -1.3470 91.57

4 singlet∆E (eV): 4.39Osc. strength : 1.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.4292 101a -1.3470 5.4
100a -6.3614 102a -1.1581 53.96
100a -6.3614 103a -1.0932 34.44

5 singlet∆E (eV): 4.45Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.4292 101a -1.3470 85.04
99a -6.4292 102a -1.1581 1.2
99a -6.4292 104a -0.8067 1.17
100a -6.3614 101a -1.3470 1.79
100a -6.3614 103a -1.0932 6.27

6 singlet∆E (eV): 4.48Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.4292 101a -1.3470 1.39
99a -6.4292 102a -1.1581 67.82
99a -6.4292 103a -1.0932 26.54

7 singlet∆E (eV): 4.64Osc. strength : 5.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 101a -1.3470 4.61
99a -6.4292 101a -1.3470 1.19
100a -6.3614 102a -1.1581 37
100a -6.3614 103a -1.0932 50.32

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.4292 102a -1.1581 26.56
99a -6.4292 103a -1.0932 61.36
99a -6.4292 104a -0.8067 1.54
100a -6.3614 104a -0.8067 4.01

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 1.49
93a -7.7391 102a -1.1581 1.75
93a -7.7391 103a -1.0932 1.6
95a -7.3291 104a -0.8067 1.41
96a -6.8658 102a -1.1581 7.11
96a -6.8658 103a -1.0932 8.51
99a -6.4292 103a -1.0932 3.39
99a -6.4292 104a -0.8067 1.11
100a -6.3614 104a -0.8067 66.38

10 singlet∆E (eV): 4.79Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8274 102a -1.1581 15.6
97a -6.8274 103a -1.0932 16.31
97a -6.8274 104a -0.8067 2.5
98a -6.8070 102a -1.1581 2.24
98a -6.8070 103a -1.0932 2.97
98a -6.8070 104a -0.8067 4.89
99a -6.4292 103a -1.0932 3.37
99a -6.4292 104a -0.8067 42.61
100a -6.3614 104a -0.8067 2.8

11 singlet∆E (eV): 4.83Osc. strength : 6.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8274 104a -0.8067 14.63
98a -6.8070 102a -1.1581 32.5
98a -6.8070 103a -1.0932 30.94
98a -6.8070 104a -0.8067 1.97
99a -6.4292 104a -0.8067 14.86

12 singlet∆E (eV): 4.86Osc. strength : 7.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8274 102a -1.1581 21.2
97a -6.8274 103a -1.0932 19.59
98a -6.8070 102a -1.1581 4.57
98a -6.8070 103a -1.0932 2.97
98a -6.8070 104a -0.8067 14.65
99a -6.4292 104a -0.8067 29.36
100a -6.3614 105a -0.6717 2.59

13 singlet∆E (eV): 4.87Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 102a -1.1581 8.86
96a -6.8658 103a -1.0932 2.2
96a -6.8658 106a -0.5310 3.59
97a -6.8274 103a -1.0932 1.12
99a -6.4292 105a -0.6717 3.03
100a -6.3614 104a -0.8067 2.16
100a -6.3614 105a -0.6717 72.54

14 singlet∆E (eV): 4.90Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 102a -1.1581 1.08
95a -7.3291 104a -0.8067 1.12
96a -6.8658 102a -1.1581 38.95
96a -6.8658 103a -1.0932 24.45
98a -6.8070 104a -0.8067 1
99a -6.4292 104a -0.8067 1.79
100a -6.3614 104a -0.8067 14.67
100a -6.3614 105a -0.6717 11.96

15 singlet∆E (eV): 5.01Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 101a -1.3470 14.37
96a -6.8658 105a -0.6717 9.23
99a -6.4292 105a -0.6717 9.55
99a -6.4292 106a -0.5310 4.98
100a -6.3614 106a -0.5310 54.21

16 singlet∆E (eV): 5.02Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 101a -1.3470 2.42
95a -7.3291 103a -1.0932 1.89
96a -6.8658 101a -1.3470 55.69
96a -6.8658 102a -1.1581 1.43
96a -6.8658 104a -0.8067 4.81
96a -6.8658 105a -0.6717 1.6
97a -6.8274 101a -1.3470 3.05
99a -6.4292 105a -0.6717 2.45
99a -6.4292 106a -0.5310 2.23
100a -6.3614 102a -1.1581 1.38

17 singlet∆E (eV): 5.10Osc. strength : 9.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 109a -0.0396 5.68
94a -7.4893 110a 0.1053 1.54
95a -7.3291 101a -1.3470 1.01
95a -7.3291 102a -1.1581 1.26
95a -7.3291 109a -0.0396 3.97
95a -7.3291 110a 0.1053 1.15
96a -6.8658 101a -1.3470 1.67
96a -6.8658 102a -1.1581 2.79
96a -6.8658 103a -1.0932 3.2
96a -6.8658 104a -0.8067 6.48

18 singlet∆E (eV): 5.13Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 101a -1.3470 1.1
96a -6.8658 102a -1.1581 3.22
96a -6.8658 103a -1.0932 6.23
97a -6.8274 101a -1.3470 13.56
97a -6.8274 102a -1.1581 7.25
97a -6.8274 103a -1.0932 5.31
97a -6.8274 105a -0.6717 1.75
98a -6.8070 101a -1.3470 18.75
98a -6.8070 102a -1.1581 18.43
98a -6.8070 103a -1.0932 13.07

19 singlet∆E (eV): 5.13Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 101a -1.3470 1.67
96a -6.8658 102a -1.1581 4.69
96a -6.8658 103a -1.0932 4.66
96a -6.8658 104a -0.8067 11.83
97a -6.8274 102a -1.1581 5.81
97a -6.8274 103a -1.0932 3
97a -6.8274 105a -0.6717 1.42
97a -6.8274 106a -0.5310 1.74
98a -6.8070 101a -1.3470 8.19
98a -6.8070 105a -0.6717 2.2

20 singlet∆E (eV): 5.15Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 101a -1.3470 1.98
97a -6.8274 101a -1.3470 15.79
97a -6.8274 102a -1.1581 22.48
97a -6.8274 103a -1.0932 10.97
97a -6.8274 104a -0.8067 1.05
98a -6.8070 101a -1.3470 11.24
98a -6.8070 102a -1.1581 8.51
98a -6.8070 103a -1.0932 4.12
99a -6.4292 105a -0.6717 9.47
99a -6.4292 106a -0.5310 1.93

21 singlet∆E (eV): 5.16Osc. strength : 6.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 101a -1.3470 1.02
96a -6.8658 101a -1.3470 1.33
96a -6.8658 102a -1.1581 16.81
96a -6.8658 103a -1.0932 26.03
96a -6.8658 104a -0.8067 1.33
97a -6.8274 101a -1.3470 5.49
97a -6.8274 102a -1.1581 1.44
98a -6.8070 102a -1.1581 4.7
98a -6.8070 103a -1.0932 2.39
99a -6.4292 105a -0.6717 8.86

22 singlet∆E (eV): 5.17Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 102a -1.1581 4.51
95a -7.3291 103a -1.0932 2.51
96a -6.8658 101a -1.3470 2.59
96a -6.8658 102a -1.1581 5.71
96a -6.8658 103a -1.0932 10.23
96a -6.8658 104a -0.8067 44.86
97a -6.8274 104a -0.8067 1.74
98a -6.8070 101a -1.3470 1.51
99a -6.4292 104a -0.8067 2.09
99a -6.4292 105a -0.6717 3.86

23 singlet∆E (eV): 5.23Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 103a -1.0932 1.65
96a -6.8658 104a -0.8067 1.08
99a -6.4292 107a -0.3732 17.16
100a -6.3614 107a -0.3732 75.96

24 singlet∆E (eV): 5.28Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 101a -1.3470 1.99
96a -6.8658 103a -1.0932 1.4
96a -6.8658 105a -0.6717 1.04
97a -6.8274 105a -0.6717 11.23
97a -6.8274 106a -0.5310 4.25
98a -6.8070 105a -0.6717 7.71
98a -6.8070 106a -0.5310 1.96
99a -6.4292 105a -0.6717 12.4
99a -6.4292 106a -0.5310 29.32
99a -6.4292 108a -0.1797 16.08

25 singlet∆E (eV): 5.31Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 101a -1.3470 13.41
97a -6.8274 105a -0.6717 23.08
97a -6.8274 106a -0.5310 3.77
98a -6.8070 105a -0.6717 16.48
98a -6.8070 106a -0.5310 26.17
99a -6.4292 108a -0.1797 2.4

26 singlet∆E (eV): 5.32Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8274 105a -0.6717 11.18
97a -6.8274 106a -0.5310 15.51
98a -6.8070 105a -0.6717 29.65
99a -6.4292 105a -0.6717 9.79
99a -6.4292 106a -0.5310 7.97
99a -6.4292 108a -0.1797 10.78
100a -6.3614 108a -0.1797 1.45

27 singlet∆E (eV): 5.37Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 101a -1.3470 3.36
96a -6.8658 106a -0.5310 1.45
99a -6.4292 106a -0.5310 40.22
99a -6.4292 108a -0.1797 39.98
100a -6.3614 106a -0.5310 3.99
100a -6.3614 108a -0.1797 4.2

28 singlet∆E (eV): 5.38Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 101a -1.3470 7.1
96a -6.8658 104a -0.8067 1.15
97a -6.8274 102a -1.1581 2.21
97a -6.8274 103a -1.0932 10.4
97a -6.8274 104a -0.8067 10.38
97a -6.8274 105a -0.6717 1.19
98a -6.8070 102a -1.1581 1.67
98a -6.8070 103a -1.0932 11.03
98a -6.8070 104a -0.8067 50.19

29 singlet∆E (eV): 5.40Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 101a -1.3470 2.33
95a -7.3291 101a -1.3470 60.91
96a -6.8658 103a -1.0932 1.84
97a -6.8274 103a -1.0932 2.16
97a -6.8274 105a -0.6717 7.88
98a -6.8070 104a -0.8067 9.84
98a -6.8070 106a -0.5310 2.92
99a -6.4292 106a -0.5310 1.18

30 singlet∆E (eV): 5.43Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 101a -1.3470 1.95
96a -6.8658 104a -0.8067 2.92
97a -6.8274 102a -1.1581 1.4
97a -6.8274 103a -1.0932 6.55
97a -6.8274 104a -0.8067 63.35
98a -6.8070 102a -1.1581 1.88
98a -6.8070 103a -1.0932 8.69
98a -6.8070 104a -0.8067 9.99

31 singlet∆E (eV): 5.47Osc. strength : 9.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 102a -1.1581 2.81
94a -7.4893 103a -1.0932 1.8
95a -7.3291 102a -1.1581 30.72
95a -7.3291 103a -1.0932 5
96a -6.8658 104a -0.8067 4.64
96a -6.8658 105a -0.6717 23.9
99a -6.4292 105a -0.6717 1.03
100a -6.3614 106a -0.5310 4.16
100a -6.3614 109a -0.0396 17.51

32 singlet∆E (eV): 5.48Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 101a -1.3470 1.23
94a -7.4893 102a -1.1581 7.29
94a -7.4893 103a -1.0932 2.15
95a -7.3291 102a -1.1581 30.51
95a -7.3291 103a -1.0932 8.96
96a -6.8658 104a -0.8067 2.83
96a -6.8658 105a -0.6717 20.06
100a -6.3614 106a -0.5310 2.96
100a -6.3614 109a -0.0396 14.87

33 singlet∆E (eV): 5.52Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 101a -1.3470 85.36
94a -7.4893 102a -1.1581 1.21
96a -6.8658 105a -0.6717 1.52
97a -6.8274 105a -0.6717 1.25

34 singlet∆E (eV): 5.56Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 101a -1.3470 1.13
96a -6.8658 105a -0.6717 23.49
99a -6.4292 109a -0.0396 2.53
100a -6.3614 106a -0.5310 3.55
100a -6.3614 108a -0.1797 3.77
100a -6.3614 109a -0.0396 50.28
100a -6.3614 110a 0.1053 6.62

35 singlet∆E (eV): 5.60Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4988 103a -1.0932 2.01
93a -7.7391 101a -1.3470 2.26
94a -7.4893 101a -1.3470 1.07
94a -7.4893 102a -1.1581 34.26
94a -7.4893 103a -1.0932 12.7
95a -7.3291 102a -1.1581 16.52
95a -7.3291 103a -1.0932 12.89
96a -6.8658 104a -0.8067 3.06
96a -6.8658 106a -0.5310 1.49
98a -6.8070 105a -0.6717 1.72

36 singlet∆E (eV): 5.61Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 102a -1.1581 4.15
94a -7.4893 103a -1.0932 1.35
94a -7.4893 105a -0.6717 1.83
95a -7.3291 103a -1.0932 1.33
95a -7.3291 105a -0.6717 6.77
96a -6.8658 106a -0.5310 50.96
97a -6.8274 106a -0.5310 2.43
99a -6.4292 106a -0.5310 2.3
100a -6.3614 105a -0.6717 1.8
100a -6.3614 108a -0.1797 6.86

37 singlet∆E (eV): 5.63Osc. strength : 5.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 101a -1.3470 4.41
94a -7.4893 102a -1.1581 17.48
94a -7.4893 103a -1.0932 3.54
95a -7.3291 102a -1.1581 3.56
95a -7.3291 103a -1.0932 50.24
96a -6.8658 104a -0.8067 4.52
96a -6.8658 106a -0.5310 3.86

38 singlet∆E (eV): 5.68Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 105a -0.6717 1.78
96a -6.8658 106a -0.5310 7.77
96a -6.8658 110a 0.1053 1.06
99a -6.4292 108a -0.1797 7.64
99a -6.4292 110a 0.1053 1.66
99a -6.4292 111a 0.1848 1.52
100a -6.3614 108a -0.1797 52.7
100a -6.3614 109a -0.0396 1.12
100a -6.3614 110a 0.1053 2.45
100a -6.3614 111a 0.1848 12.72

39 singlet∆E (eV): 5.71Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 101a -1.3470 50.96
94a -7.4893 102a -1.1581 6.97
94a -7.4893 103a -1.0932 17
95a -7.3291 102a -1.1581 2.13
95a -7.3291 103a -1.0932 4.77
96a -6.8658 101a -1.3470 1.22
97a -6.8274 106a -0.5310 1.83
98a -6.8070 105a -0.6717 2.02

40 singlet∆E (eV): 5.73Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 105a -0.6717 6.82
96a -6.8658 107a -0.3732 3.71
96a -6.8658 111a 0.1848 1.96
99a -6.4292 110a 0.1053 1.1
99a -6.4292 111a 0.1848 2.87
100a -6.3614 108a -0.1797 2.91
100a -6.3614 109a -0.0396 3.38
100a -6.3614 110a 0.1053 67.24

41 singlet∆E (eV): 5.75Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 101a -1.3470 2.15
93a -7.7391 102a -1.1581 1.78
94a -7.4893 102a -1.1581 1.56
94a -7.4893 103a -1.0932 2.37
95a -7.3291 105a -0.6717 2.92
96a -6.8658 107a -0.3732 6.21
96a -6.8658 109a -0.0396 1.9
96a -6.8658 110a 0.1053 2.54
99a -6.4292 108a -0.1797 1.33
99a -6.4292 109a -0.0396 5.44

42 singlet∆E (eV): 5.75Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 102a -1.1581 1.44
91a -8.5135 103a -1.0932 4.28
91a -8.5135 104a -0.8067 2.84
92a -8.4988 102a -1.1581 4.85
92a -8.4988 103a -1.0932 11.91
92a -8.4988 104a -0.8067 5.22
93a -7.7391 101a -1.3470 20.59
94a -7.4893 102a -1.1581 13.4
94a -7.4893 103a -1.0932 9.68
94a -7.4893 104a -0.8067 3.19

43 singlet∆E (eV): 5.77Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 107a -0.3732 2.2
94a -7.4893 103a -1.0932 1.83
96a -6.8658 107a -0.3732 47.25
97a -6.8274 105a -0.6717 5.28
97a -6.8274 106a -0.5310 2.34
97a -6.8274 107a -0.3732 2.96
98a -6.8070 105a -0.6717 4.94
98a -6.8070 106a -0.5310 11.45
99a -6.4292 107a -0.3732 1.33
99a -6.4292 109a -0.0396 5.46

44 singlet∆E (eV): 5.77Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 104a -0.8067 2.26
92a -8.4988 102a -1.1581 1.93
92a -8.4988 103a -1.0932 3.74
93a -7.7391 101a -1.3470 1.21
94a -7.4893 102a -1.1581 1.38
96a -6.8658 105a -0.6717 2.6
96a -6.8658 107a -0.3732 15.49
97a -6.8274 105a -0.6717 10.45
97a -6.8274 106a -0.5310 5.89
98a -6.8070 105a -0.6717 12.48

45 singlet∆E (eV): 5.79Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 102a -1.1581 6.96
91a -8.5135 103a -1.0932 15.36
92a -8.4988 102a -1.1581 1.96
92a -8.4988 103a -1.0932 2.6
92a -8.4988 104a -0.8067 12.42
93a -7.7391 101a -1.3470 4.22
94a -7.4893 102a -1.1581 3.37
94a -7.4893 103a -1.0932 26.94
94a -7.4893 104a -0.8067 2.62
95a -7.3291 104a -0.8067 2.18

46 singlet∆E (eV): 5.80Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 101a -1.3470 2.53
91a -8.5135 102a -1.1581 6.49
91a -8.5135 103a -1.0932 15.67
91a -8.5135 104a -0.8067 15.7
92a -8.4988 101a -1.3470 1.51
92a -8.4988 102a -1.1581 5.48
92a -8.4988 103a -1.0932 11.02
92a -8.4988 104a -0.8067 6.67
94a -7.4893 103a -1.0932 5.81
95a -7.3291 104a -0.8067 2.98

47 singlet∆E (eV): 5.80Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 104a -0.8067 3.08
92a -8.4988 102a -1.1581 3.17
92a -8.4988 103a -1.0932 5.14
93a -7.7391 102a -1.1581 14.64
94a -7.4893 103a -1.0932 1.2
94a -7.4893 104a -0.8067 1.94
95a -7.3291 104a -0.8067 33.97
96a -6.8658 107a -0.3732 5.19
97a -6.8274 105a -0.6717 1.01
98a -6.8070 106a -0.5310 1.87

48 singlet∆E (eV): 5.81Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 102a -1.1581 1.21
94a -7.4893 103a -1.0932 2.23
96a -6.8658 106a -0.5310 1.63
97a -6.8274 105a -0.6717 10.24
97a -6.8274 106a -0.5310 50.95
98a -6.8070 105a -0.6717 11.88
98a -6.8070 106a -0.5310 11.05
99a -6.4292 109a -0.0396 1.11

49 singlet∆E (eV): 5.83Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 102a -1.1581 10.11
94a -7.4893 103a -1.0932 3.03
94a -7.4893 107a -0.3732 1.22
95a -7.3291 104a -0.8067 20.3
95a -7.3291 107a -0.3732 1.81
96a -6.8658 106a -0.5310 3.76
96a -6.8658 107a -0.3732 1.09
99a -6.4292 109a -0.0396 23.13
99a -6.4292 111a 0.1848 5.19
99a -6.4292 112a 0.4301 1.26

50 singlet∆E (eV): 5.88Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 102a -1.1581 22.93
93a -7.7391 103a -1.0932 6.53
94a -7.4893 104a -0.8067 10.32
95a -7.3291 104a -0.8067 10.38
95a -7.3291 105a -0.6717 6.25
96a -6.8658 106a -0.5310 1.5
99a -6.4292 109a -0.0396 4.95
99a -6.4292 110a 0.1053 15.18
99a -6.4292 111a 0.1848 3.92
99a -6.4292 112a 0.4301 1.2

51 singlet∆E (eV): 5.89Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 102a -1.1581 3.39
93a -7.7391 103a -1.0932 1.26
94a -7.4893 104a -0.8067 3.32
95a -7.3291 104a -0.8067 1.73
95a -7.3291 105a -0.6717 6.58
96a -6.8658 106a -0.5310 3.98
99a -6.4292 110a 0.1053 22.52
99a -6.4292 111a 0.1848 33.83
99a -6.4292 112a 0.4301 7.1
100a -6.3614 111a 0.1848 2.05

52 singlet∆E (eV): 5.91Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 102a -1.1581 16.84
93a -7.7391 106a -0.5310 4.13
94a -7.4893 104a -0.8067 6.8
94a -7.4893 105a -0.6717 4.43
95a -7.3291 105a -0.6717 26.96
96a -6.8658 106a -0.5310 10.54
96a -6.8658 109a -0.0396 1.95
96a -6.8658 110a 0.1053 1.3
99a -6.4292 109a -0.0396 2.06
99a -6.4292 111a 0.1848 2.51

53 singlet∆E (eV): 5.93Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8274 107a -0.3732 4.28
98a -6.8070 107a -0.3732 88.87

54 singlet∆E (eV): 5.95Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 103a -1.0932 8.58
93a -7.7391 105a -0.6717 1.15
94a -7.4893 104a -0.8067 3.59
95a -7.3291 104a -0.8067 1.64
95a -7.3291 106a -0.5310 3.22
96a -6.8658 107a -0.3732 2.19
97a -6.8274 107a -0.3732 37.77
98a -6.8070 107a -0.3732 3.81
98a -6.8070 109a -0.0396 1.02
99a -6.4292 110a 0.1053 13.44

55 singlet∆E (eV): 5.96Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 102a -1.1581 1.58
93a -7.7391 103a -1.0932 8.23
93a -7.7391 105a -0.6717 1.11
94a -7.4893 104a -0.8067 4.86
95a -7.3291 104a -0.8067 2.05
95a -7.3291 106a -0.5310 2.76
95a -7.3291 107a -0.3732 1
96a -6.8658 107a -0.3732 3.5
97a -6.8274 107a -0.3732 48.08
99a -6.4292 109a -0.0396 1.2

56 singlet∆E (eV): 5.96Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 1
92a -8.4988 101a -1.3470 1.37
93a -7.7391 103a -1.0932 42.44
94a -7.4893 104a -0.8067 9.9
94a -7.4893 107a -0.3732 2.03
95a -7.3291 107a -0.3732 2.37
99a -6.4292 109a -0.0396 3.37
99a -6.4292 110a 0.1053 8.12
99a -6.4292 111a 0.1848 7.31
99a -6.4292 113a 0.4509 2.04

57 singlet∆E (eV): 5.98Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 103a -1.0932 1.28
93a -7.7391 105a -0.6717 18.55
94a -7.4893 104a -0.8067 4.21
94a -7.4893 105a -0.6717 1.2
94a -7.4893 106a -0.5310 5.7
95a -7.3291 106a -0.5310 36.75
96a -6.8658 109a -0.0396 2.37
96a -6.8658 111a 0.1848 1.28
96a -6.8658 112a 0.4301 1.04
99a -6.4292 111a 0.1848 3.4

58 singlet∆E (eV): 6.03Osc. strength : 8.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 4.58
90a -8.7512 102a -1.1581 3.09
90a -8.7512 103a -1.0932 2.55
91a -8.5135 102a -1.1581 1.6
92a -8.4988 101a -1.3470 6.91
93a -7.7391 102a -1.1581 5.69
93a -7.7391 103a -1.0932 4.1
94a -7.4893 104a -0.8067 31.63
95a -7.3291 104a -0.8067 5.8
96a -6.8658 109a -0.0396 1.95

59 singlet∆E (eV): 6.06Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 2.35
94a -7.4893 106a -0.5310 1.36
95a -7.3291 105a -0.6717 19.2
95a -7.3291 106a -0.5310 1.41
96a -6.8658 109a -0.0396 6.17
96a -6.8658 110a 0.1053 2.59
97a -6.8274 109a -0.0396 1.92
97a -6.8274 110a 0.1053 1.78
97a -6.8274 111a 0.1848 1.8
98a -6.8070 109a -0.0396 1.57

60 singlet∆E (eV): 6.08Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 1.5
90a -8.7512 102a -1.1581 1.48
91a -8.5135 102a -1.1581 2.44
92a -8.4988 101a -1.3470 8.08
93a -7.7391 103a -1.0932 2.72
93a -7.7391 104a -0.8067 2.91
94a -7.4893 104a -0.8067 1.98
95a -7.3291 105a -0.6717 1.49
95a -7.3291 106a -0.5310 1.71
97a -6.8274 105a -0.6717 1.17

61 singlet∆E (eV): 6.10Osc. strength : 8.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 101a -1.3470 1.02
92a -8.4988 101a -1.3470 5.49
93a -7.7391 104a -0.8067 2.59
97a -6.8274 109a -0.0396 9.49
97a -6.8274 110a 0.1053 10.37
97a -6.8274 111a 0.1848 2.61
98a -6.8070 105a -0.6717 1.56
98a -6.8070 107a -0.3732 1.84
98a -6.8070 108a -0.1797 1.39
98a -6.8070 109a -0.0396 7.07

62 singlet∆E (eV): 6.13Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 1.99
91a -8.5135 101a -1.3470 27.97
92a -8.4988 101a -1.3470 2.05
92a -8.4988 102a -1.1581 14.02
92a -8.4988 103a -1.0932 2.76
93a -7.7391 104a -0.8067 9.62
94a -7.4893 105a -0.6717 1.29
95a -7.3291 106a -0.5310 1.12
96a -6.8658 108a -0.1797 2.14
97a -6.8274 111a 0.1848 1.37

63 singlet∆E (eV): 6.13Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 101a -1.3470 11.99
92a -8.4988 101a -1.3470 2.12
92a -8.4988 102a -1.1581 5.85
92a -8.4988 103a -1.0932 1.17
93a -7.7391 104a -0.8067 1.34
94a -7.4893 105a -0.6717 1.3
96a -6.8658 108a -0.1797 3.38
96a -6.8658 109a -0.0396 10.48
96a -6.8658 110a 0.1053 3.13
97a -6.8274 109a -0.0396 3.4

64 singlet∆E (eV): 6.13Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4988 101a -1.3470 2.27
93a -7.7391 104a -0.8067 3.46
93a -7.7391 109a -0.0396 1.85
96a -6.8658 108a -0.1797 4.83
96a -6.8658 109a -0.0396 40.96
96a -6.8658 110a 0.1053 2.89
96a -6.8658 111a 0.1848 1.61
97a -6.8274 110a 0.1053 2.93
97a -6.8274 111a 0.1848 1.07
98a -6.8070 109a -0.0396 3.52

65 singlet∆E (eV): 6.15Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 6.08
90a -8.7512 103a -1.0932 1.6
91a -8.5135 101a -1.3470 2.35
91a -8.5135 102a -1.1581 20.13
91a -8.5135 103a -1.0932 2.68
92a -8.4988 101a -1.3470 37.25
93a -7.7391 102a -1.1581 1.15
93a -7.7391 103a -1.0932 4.17
93a -7.7391 104a -0.8067 1.02
94a -7.4893 104a -0.8067 4.03

66 singlet∆E (eV): 6.15Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 101a -1.3470 1.47
92a -8.4988 101a -1.3470 1.53
92a -8.4988 102a -1.1581 1.14
93a -7.7391 104a -0.8067 1.7
93a -7.7391 106a -0.5310 1.41
94a -7.4893 105a -0.6717 40.77
94a -7.4893 106a -0.5310 6.09
94a -7.4893 108a -0.1797 3.66
95a -7.3291 105a -0.6717 4.25
95a -7.3291 106a -0.5310 2.1

67 singlet∆E (eV): 6.17Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 2.36
91a -8.5135 101a -1.3470 8.42
91a -8.5135 102a -1.1581 1.68
92a -8.4988 102a -1.1581 1.64
93a -7.7391 104a -0.8067 12.92
94a -7.4893 105a -0.6717 6.82
96a -6.8658 108a -0.1797 7.58
96a -6.8658 109a -0.0396 8.79
97a -6.8274 108a -0.1797 2.66
98a -6.8070 108a -0.1797 5.61

68 singlet∆E (eV): 6.17Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 102a -1.1581 1.15
89a -8.9675 103a -1.0932 1.36
90a -8.7512 101a -1.3470 5.22
91a -8.5135 101a -1.3470 7.93
92a -8.4988 102a -1.1581 1.96
93a -7.7391 104a -0.8067 40.75
96a -6.8658 108a -0.1797 4.19
97a -6.8274 108a -0.1797 2.81
98a -6.8070 108a -0.1797 7.53
98a -6.8070 111a 0.1848 1

69 singlet∆E (eV): 6.19Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 108a -0.1797 5.45
97a -6.8274 108a -0.1797 13.48
97a -6.8274 109a -0.0396 1.45
98a -6.8070 106a -0.5310 1.21
98a -6.8070 108a -0.1797 52.1
98a -6.8070 109a -0.0396 1.84
98a -6.8070 113a 0.4509 1.38
98a -6.8070 114a 0.5452 2.45
99a -6.4292 113a 0.4509 1.42
100a -6.3614 113a 0.4509 3.3

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 1.22
94a -7.4893 105a -0.6717 6.17
94a -7.4893 106a -0.5310 1.25
96a -6.8658 108a -0.1797 3.38
96a -6.8658 109a -0.0396 1.15
96a -6.8658 111a 0.1848 6.72
99a -6.4292 111a 0.1848 8.03
99a -6.4292 112a 0.4301 5.13
99a -6.4292 113a 0.4509 30.28
99a -6.4292 115a 0.6841 1.26

71 singlet∆E (eV): 6.21Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 105a -0.6717 3.04
94a -7.4893 107a -0.3732 1.06
95a -7.3291 107a -0.3732 3.73
96a -6.8658 108a -0.1797 1.01
96a -6.8658 111a 0.1848 2.78
97a -6.8274 109a -0.0396 2.01
99a -6.4292 110a 0.1053 7.08
99a -6.4292 111a 0.1848 2.8
99a -6.4292 112a 0.4301 57.39
99a -6.4292 113a 0.4509 3.19

72 singlet∆E (eV): 6.25Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 107a -0.3732 1.37
96a -6.8658 108a -0.1797 39.12
96a -6.8658 109a -0.0396 1.79
96a -6.8658 110a 0.1053 8.46
96a -6.8658 111a 0.1848 1.35
99a -6.4292 114a 0.5452 1.06
99a -6.4292 115a 0.6841 1.7
100a -6.3614 112a 0.4301 1.72
100a -6.3614 113a 0.4509 10.95
100a -6.3614 114a 0.5452 2.31

73 singlet∆E (eV): 6.27Osc. strength : 8.02E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 108a -0.1797 1.1
97a -6.8274 108a -0.1797 39.57
97a -6.8274 109a -0.0396 7.46
97a -6.8274 110a 0.1053 2.6
97a -6.8274 111a 0.1848 4.62
98a -6.8070 108a -0.1797 14.02
98a -6.8070 109a -0.0396 18.91
98a -6.8070 110a 0.1053 6.97

74 singlet∆E (eV): 6.29Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 108a -0.1797 8.52
96a -6.8658 110a 0.1053 9.1
97a -6.8274 109a -0.0396 1.35
98a -6.8070 109a -0.0396 2.34
99a -6.4292 112a 0.4301 1.01
99a -6.4292 113a 0.4509 8.66
99a -6.4292 114a 0.5452 9.86
100a -6.3614 114a 0.5452 31.87
100a -6.3614 115a 0.6841 13.61
100a -6.3614 118a 1.0517 1.13

75 singlet∆E (eV): 6.30Osc. strength : 5.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 109a -0.0396 2.44
97a -6.8274 108a -0.1797 11.75
97a -6.8274 109a -0.0396 13.99
97a -6.8274 110a 0.1053 3.66
97a -6.8274 111a 0.1848 2.64
98a -6.8070 109a -0.0396 36.72
98a -6.8070 110a 0.1053 12.89
98a -6.8070 111a 0.1848 7.74
100a -6.3614 114a 0.5452 1.29

76 singlet∆E (eV): 6.30Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 8.28
94a -7.4893 105a -0.6717 4.53
94a -7.4893 106a -0.5310 14.03
94a -7.4893 108a -0.1797 1.69
95a -7.3291 105a -0.6717 4.66
95a -7.3291 106a -0.5310 25.5
95a -7.3291 108a -0.1797 1.42
96a -6.8658 108a -0.1797 2.57
96a -6.8658 111a 0.1848 3.81
99a -6.4292 114a 0.5452 14.09

77 singlet∆E (eV): 6.31Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 9.62
94a -7.4893 105a -0.6717 2.5
94a -7.4893 106a -0.5310 9.08
95a -7.3291 105a -0.6717 2.76
95a -7.3291 106a -0.5310 5.8
95a -7.3291 108a -0.1797 1.16
96a -6.8658 108a -0.1797 5.53
96a -6.8658 111a 0.1848 9.65
99a -6.4292 112a 0.4301 2.9
99a -6.4292 114a 0.5452 25.14

78 singlet∆E (eV): 6.33Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 109a -0.0396 2.5
97a -6.8274 108a -0.1797 19.02
97a -6.8274 109a -0.0396 36.11
97a -6.8274 110a 0.1053 14.12
97a -6.8274 111a 0.1848 1.48
98a -6.8070 108a -0.1797 8.74
98a -6.8070 109a -0.0396 4.14
98a -6.8070 110a 0.1053 2.14
98a -6.8070 111a 0.1848 3.52
99a -6.4292 114a 0.5452 1.3

79 singlet∆E (eV): 6.35Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 107a -0.3732 5.94
95a -7.3291 110a 0.1053 1.2
96a -6.8658 110a 0.1053 31.68
96a -6.8658 111a 0.1848 9.66
97a -6.8274 109a -0.0396 2.15
99a -6.4292 112a 0.4301 2.07
99a -6.4292 113a 0.4509 2.68
99a -6.4292 114a 0.5452 19.37
100a -6.3614 110a 0.1053 1.21
100a -6.3614 111a 0.1848 3.79

80 singlet∆E (eV): 6.37Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 7.2
94a -7.4893 105a -0.6717 1.75
94a -7.4893 106a -0.5310 4.73
94a -7.4893 107a -0.3732 4.25
94a -7.4893 108a -0.1797 3.75
95a -7.3291 107a -0.3732 8.92
95a -7.3291 108a -0.1797 6.4
95a -7.3291 109a -0.0396 1.22
95a -7.3291 110a 0.1053 2.37
96a -6.8658 109a -0.0396 2.73

81 singlet∆E (eV): 6.39Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 4.45
94a -7.4893 105a -0.6717 1.49
94a -7.4893 107a -0.3732 25.17
94a -7.4893 108a -0.1797 3.31
95a -7.3291 107a -0.3732 42.22
95a -7.3291 108a -0.1797 6.45
96a -6.8658 110a 0.1053 5.78

82 singlet∆E (eV): 6.40Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 10.93
94a -7.4893 105a -0.6717 6.04
94a -7.4893 106a -0.5310 1.05
94a -7.4893 107a -0.3732 2.2
94a -7.4893 108a -0.1797 11.99
95a -7.3291 106a -0.5310 3.08
95a -7.3291 107a -0.3732 3.58
95a -7.3291 108a -0.1797 15.36
96a -6.8658 110a 0.1053 5.96
96a -6.8658 111a 0.1848 13.22

83 singlet∆E (eV): 6.42Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 106a -0.5310 2.3
94a -7.4893 108a -0.1797 1.78
95a -7.3291 108a -0.1797 1.63
96a -6.8658 110a 0.1053 2.96
96a -6.8658 111a 0.1848 3.18
97a -6.8274 110a 0.1053 8.89
97a -6.8274 111a 0.1848 25.78
97a -6.8274 112a 0.4301 6.75
97a -6.8274 113a 0.4509 2.74
97a -6.8274 115a 0.6841 3.26

84 singlet∆E (eV): 6.43Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 15.22
93a -7.7391 106a -0.5310 1.63
94a -7.4893 106a -0.5310 41.02
94a -7.4893 108a -0.1797 12.98
95a -7.3291 108a -0.1797 15.5
96a -6.8658 111a 0.1848 3.49
98a -6.8070 111a 0.1848 1.39

85 singlet∆E (eV): 6.48Osc. strength : 5.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 3.52
95a -7.3291 109a -0.0396 2.05
96a -6.8658 115a 0.6841 3.08
97a -6.8274 111a 0.1848 3.78
98a -6.8070 110a 0.1053 2.86
99a -6.4292 115a 0.6841 55.71
99a -6.4292 116a 0.9416 1.36
100a -6.3614 114a 0.5452 2.61
100a -6.3614 116a 0.9416 4.26

86 singlet∆E (eV): 6.49Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 3.72
91a -8.5135 101a -1.3470 1.16
92a -8.4988 102a -1.1581 2.37
93a -7.7391 106a -0.5310 7
97a -6.8274 110a 0.1053 6.22
97a -6.8274 111a 0.1848 13.88
97a -6.8274 114a 0.5452 3.14
98a -6.8070 110a 0.1053 15.72
98a -6.8070 111a 0.1848 18.5
98a -6.8070 114a 0.5452 7.57

87 singlet∆E (eV): 6.51Osc. strength : 5.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 2.83
93a -7.7391 106a -0.5310 62.14
94a -7.4893 105a -0.6717 4.4
95a -7.3291 105a -0.6717 2.78
95a -7.3291 106a -0.5310 1.27
95a -7.3291 111a 0.1848 1.84
98a -6.8070 110a 0.1053 1.39
98a -6.8070 111a 0.1848 2.4
99a -6.4292 115a 0.6841 4.3

88 singlet∆E (eV): 6.52Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 16.42
91a -8.5135 101a -1.3470 12.89
91a -8.5135 104a -0.8067 8.46
92a -8.4988 102a -1.1581 27.08
92a -8.4988 103a -1.0932 5.4
93a -7.7391 104a -0.8067 4.66
97a -6.8274 110a 0.1053 5.07
98a -6.8070 110a 0.1053 2.46
98a -6.8070 111a 0.1848 3.75
100a -6.3614 117a 0.9519 1.25

89 singlet∆E (eV): 6.56Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 105a -0.6717 1.9
93a -7.7391 106a -0.5310 3.02
93a -7.7391 107a -0.3732 3.81
94a -7.4893 106a -0.5310 1.14
95a -7.3291 109a -0.0396 3.89
95a -7.3291 110a 0.1053 1.31
96a -6.8658 112a 0.4301 10.32
96a -6.8658 113a 0.4509 15.06
96a -6.8658 114a 0.5452 3.93
97a -6.8274 113a 0.4509 2.42

90 singlet∆E (eV): 6.57Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 1.23
90a -8.7512 102a -1.1581 1.08
91a -8.5135 101a -1.3470 3.8
91a -8.5135 102a -1.1581 44.94
91a -8.5135 103a -1.0932 4.35
91a -8.5135 104a -0.8067 2.39
92a -8.4988 101a -1.3470 14.18
92a -8.4988 104a -0.8067 14.47
93a -7.7391 107a -0.3732 2.38
99a -6.4292 115a 0.6841 1.13

91 singlet∆E (eV): 6.58Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4988 102a -1.1581 1.05
93a -7.7391 107a -0.3732 2.99
95a -7.3291 109a -0.0396 2.14
96a -6.8658 111a 0.1848 1
96a -6.8658 114a 0.5452 1.39
96a -6.8658 115a 0.6841 3.42
97a -6.8274 110a 0.1053 4.13
97a -6.8274 111a 0.1848 1.78
97a -6.8274 112a 0.4301 18.53
97a -6.8274 114a 0.5452 5.38

92 singlet∆E (eV): 6.59Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 102a -1.1581 4.88
92a -8.4988 101a -1.3470 2.19
92a -8.4988 102a -1.1581 1.5
92a -8.4988 104a -0.8067 1.98
93a -7.7391 107a -0.3732 7.4
95a -7.3291 109a -0.0396 4.17
95a -7.3291 110a 0.1053 1.37
96a -6.8658 111a 0.1848 1.5
96a -6.8658 112a 0.4301 11.99
96a -6.8658 115a 0.6841 3.27

93 singlet∆E (eV): 6.59Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 107a -0.3732 1.11
97a -6.8274 108a -0.1797 2.33
97a -6.8274 112a 0.4301 12.67
97a -6.8274 113a 0.4509 19.26
98a -6.8070 108a -0.1797 1.85
98a -6.8070 110a 0.1053 1.17
98a -6.8070 113a 0.4509 36.22
98a -6.8070 114a 0.5452 5.59
98a -6.8070 116a 0.9416 1.29
98a -6.8070 118a 1.0517 2.14

94 singlet∆E (eV): 6.61Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 102a -1.1581 1.16
90a -8.7512 101a -1.3470 20.26
91a -8.5135 101a -1.3470 4.02
91a -8.5135 104a -0.8067 3.24
92a -8.4988 102a -1.1581 10.97
92a -8.4988 103a -1.0932 1.28
93a -7.7391 104a -0.8067 1.59
93a -7.7391 107a -0.3732 21.05
95a -7.3291 109a -0.0396 2.5
96a -6.8658 112a 0.4301 3.11

95 singlet∆E (eV): 6.62Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 10.84
91a -8.5135 101a -1.3470 1.48
91a -8.5135 104a -0.8067 1.09
92a -8.4988 102a -1.1581 5.18
93a -7.7391 104a -0.8067 2.12
93a -7.7391 107a -0.3732 41.58
95a -7.3291 110a 0.1053 1.07
96a -6.8658 107a -0.3732 1.75
96a -6.8658 112a 0.4301 3.11
96a -6.8658 113a 0.4509 1.93

96 singlet∆E (eV): 6.62Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 106a -0.5310 1.05
93a -7.7391 107a -0.3732 2.3
95a -7.3291 109a -0.0396 1.62
95a -7.3291 111a 0.1848 2.19
96a -6.8658 111a 0.1848 1.07
96a -6.8658 112a 0.4301 8.12
96a -6.8658 113a 0.4509 4.2
96a -6.8658 114a 0.5452 8.32
96a -6.8658 117a 0.9519 1.47
96a -6.8658 118a 1.0517 1.45

97 singlet∆E (eV): 6.65Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 1.46
93a -7.7391 107a -0.3732 1.45
96a -6.8658 111a 0.1848 5.3
96a -6.8658 112a 0.4301 3.31
96a -6.8658 113a 0.4509 6.02
96a -6.8658 114a 0.5452 1.46
96a -6.8658 117a 0.9519 2.44
96a -6.8658 119a 1.1010 2.88
96a -6.8658 120a 1.1184 4.95
100a -6.3614 116a 0.9416 1.7

98 singlet∆E (eV): 6.65Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 111a 0.1848 1.71
96a -6.8658 112a 0.4301 6.95
96a -6.8658 115a 0.6841 1.15
96a -6.8658 118a 1.0517 2.12
96a -6.8658 119a 1.1010 1.39
96a -6.8658 120a 1.1184 1.46
97a -6.8274 110a 0.1053 1.2
97a -6.8274 113a 0.4509 1.26
97a -6.8274 116a 0.9416 1.15
97a -6.8274 119a 1.1010 1.65

99 singlet∆E (eV): 6.66Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 102a -1.1581 1.58
95a -7.3291 109a -0.0396 2.07
96a -6.8658 114a 0.5452 3.03
97a -6.8274 112a 0.4301 7.57
97a -6.8274 113a 0.4509 8.96
97a -6.8274 114a 0.5452 10.93
97a -6.8274 115a 0.6841 2.07
97a -6.8274 117a 0.9519 1.94
97a -6.8274 118a 1.0517 2.05
97a -6.8274 120a 1.1184 5.54

100 singlet∆E (eV): 6.67Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 107a -0.3732 5.7
94a -7.4893 107a -0.3732 1.14
94a -7.4893 109a -0.0396 1.22
95a -7.3291 109a -0.0396 29.63
96a -6.8658 112a 0.4301 4.57
97a -6.8274 114a 0.5452 1.83
97a -6.8274 116a 0.9416 1.11
97a -6.8274 119a 1.1010 1.09
98a -6.8070 110a 0.1053 1.17
98a -6.8070 112a 0.4301 3.02

101 singlet∆E (eV): 6.68Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 4.84
95a -7.3291 109a -0.0396 4.74
95a -7.3291 110a 0.1053 1.59
96a -6.8658 112a 0.4301 4.39
96a -6.8658 114a 0.5452 2.44
97a -6.8274 110a 0.1053 1.83
97a -6.8274 113a 0.4509 5.86
97a -6.8274 114a 0.5452 1.21
97a -6.8274 115a 0.6841 1.11
97a -6.8274 116a 0.9416 2.65

102 singlet∆E (eV): 6.70Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.3291 109a -0.0396 1.46
96a -6.8658 113a 0.4509 2.09
97a -6.8274 110a 0.1053 3.14
97a -6.8274 113a 0.4509 1.06
97a -6.8274 114a 0.5452 2.25
97a -6.8274 115a 0.6841 2.7
97a -6.8274 116a 0.9416 2.15
97a -6.8274 117a 0.9519 1.46
97a -6.8274 118a 1.0517 3.66
97a -6.8274 119a 1.1010 3.09

103 singlet∆E (eV): 6.71Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 102a -1.1581 1.11
93a -7.7391 107a -0.3732 1.49
94a -7.4893 108a -0.1797 5.11
94a -7.4893 109a -0.0396 1.24
94a -7.4893 110a 0.1053 1.22
95a -7.3291 108a -0.1797 3.65
95a -7.3291 109a -0.0396 16.67
95a -7.3291 110a 0.1053 3.14
96a -6.8658 113a 0.4509 1.41
96a -6.8658 114a 0.5452 6.07

104 singlet∆E (eV): 6.72Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 3.91
90a -8.7512 102a -1.1581 1.33
94a -7.4893 108a -0.1797 10.38
95a -7.3291 108a -0.1797 5.25
95a -7.3291 111a 0.1848 1.83
96a -6.8658 112a 0.4301 7.18
96a -6.8658 113a 0.4509 16.52
96a -6.8658 114a 0.5452 1.66
97a -6.8274 119a 1.1010 1.11
98a -6.8070 118a 1.0517 2.13

105 singlet∆E (eV): 6.73Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 108a -0.1797 1.77
95a -7.3291 108a -0.1797 1.39
95a -7.3291 109a -0.0396 1.62
95a -7.3291 110a 0.1053 1.71
96a -6.8658 113a 0.4509 3.44
96a -6.8658 114a 0.5452 3.2
96a -6.8658 115a 0.6841 1.15
97a -6.8274 110a 0.1053 2.32
97a -6.8274 111a 0.1848 5.11
97a -6.8274 112a 0.4301 1.3

106 singlet∆E (eV): 6.74Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 103a -1.0932 4.61
91a -8.5135 104a -0.8067 1.64
92a -8.4988 104a -0.8067 2.61
94a -7.4893 108a -0.1797 4.4
95a -7.3291 108a -0.1797 4.56
95a -7.3291 109a -0.0396 1.04
95a -7.3291 111a 0.1848 2.57
96a -6.8658 112a 0.4301 1.26
96a -6.8658 113a 0.4509 1.08
99a -6.4292 113a 0.4509 1.29

107 singlet∆E (eV): 6.75Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 102a -1.1581 2.67
91a -8.5135 101a -1.3470 1.71
91a -8.5135 103a -1.0932 37.61
91a -8.5135 104a -0.8067 11.53
92a -8.4988 101a -1.3470 3.82
92a -8.4988 103a -1.0932 2.9
92a -8.4988 104a -0.8067 21.15
94a -7.4893 108a -0.1797 1.55
95a -7.3291 108a -0.1797 1.33
95a -7.3291 111a 0.1848 2.07

108 singlet∆E (eV): 6.76Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 1.28
91a -8.5135 104a -0.8067 1.03
93a -7.7391 106a -0.5310 1.39
93a -7.7391 109a -0.0396 2.1
93a -7.7391 110a 0.1053 3.28
94a -7.4893 108a -0.1797 2.07
94a -7.4893 109a -0.0396 2.49
94a -7.4893 110a 0.1053 1.17
94a -7.4893 111a 0.1848 1.61
95a -7.3291 108a -0.1797 1.2

109 singlet∆E (eV): 6.77Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 101a -1.3470 3.82
91a -8.5135 104a -0.8067 1.06
92a -8.4988 103a -1.0932 1.81
92a -8.4988 104a -0.8067 2.1
93a -7.7391 109a -0.0396 1.34
93a -7.7391 110a 0.1053 1.21
94a -7.4893 108a -0.1797 11.71
94a -7.4893 109a -0.0396 1.88
95a -7.3291 108a -0.1797 9.79
95a -7.3291 109a -0.0396 1.83

110 singlet∆E (eV): 6.78Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 102a -1.1581 7.47
90a -8.7512 103a -1.0932 1.31
91a -8.5135 101a -1.3470 2.61
91a -8.5135 104a -0.8067 26.83
92a -8.4988 103a -1.0932 27.17
92a -8.4988 104a -0.8067 9.55
94a -7.4893 109a -0.0396 1.52
95a -7.3291 110a 0.1053 7.53
95a -7.3291 111a 0.1848 1.17
100a -6.3614 117a 0.9519 2.05

111 singlet∆E (eV): 6.78Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 104a -0.8067 4.42
92a -8.4988 103a -1.0932 4.18
92a -8.4988 104a -0.8067 2.66
93a -7.7391 111a 0.1848 1.28
94a -7.4893 111a 0.1848 2.83
94a -7.4893 112a 0.4301 2.62
95a -7.3291 110a 0.1053 33.86
95a -7.3291 111a 0.1848 8.98
96a -6.8658 112a 0.4301 1.92
96a -6.8658 113a 0.4509 4.33

112 singlet∆E (eV): 6.80Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 113a 0.4509 1.73
97a -6.8274 112a 0.4301 11.49
97a -6.8274 114a 0.5452 1.67
97a -6.8274 115a 0.6841 1.44
97a -6.8274 118a 1.0517 1.52
97a -6.8274 119a 1.1010 3.69
97a -6.8274 122a 1.4849 1.14
98a -6.8070 111a 0.1848 2.23
98a -6.8070 112a 0.4301 23.66
98a -6.8070 113a 0.4509 1.65

113 singlet∆E (eV): 6.81Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 102a -1.1581 2.83
90a -8.7512 103a -1.0932 1.97
92a -8.4988 104a -0.8067 1.58
94a -7.4893 108a -0.1797 4.62
94a -7.4893 109a -0.0396 6.87
94a -7.4893 111a 0.1848 1.89
95a -7.3291 108a -0.1797 4.75
95a -7.3291 110a 0.1053 4.23
95a -7.3291 111a 0.1848 8
95a -7.3291 112a 0.4301 1.05

114 singlet∆E (eV): 6.82Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 102a -1.1581 6.06
90a -8.7512 103a -1.0932 1.11
94a -7.4893 109a -0.0396 10.84
94a -7.4893 110a 0.1053 2.91
95a -7.3291 110a 0.1053 1.92
95a -7.3291 113a 0.4509 1.15
96a -6.8658 111a 0.1848 1.3
96a -6.8658 112a 0.4301 4.54
96a -6.8658 115a 0.6841 5.1
97a -6.8274 115a 0.6841 3.09

115 singlet∆E (eV): 6.83Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 102a -1.1581 30.12
90a -8.7512 103a -1.0932 16.98
91a -8.5135 103a -1.0932 2.32
92a -8.4988 104a -0.8067 4.58
93a -7.7391 109a -0.0396 1.3
94a -7.4893 109a -0.0396 2.29
95a -7.3291 110a 0.1053 4.62
95a -7.3291 114a 0.5452 1.15
96a -6.8658 113a 0.4509 1.96
96a -6.8658 114a 0.5452 8.26

116 singlet∆E (eV): 6.83Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 102a -1.1581 4.74
90a -8.7512 103a -1.0932 1.12
94a -7.4893 110a 0.1053 9.79
94a -7.4893 111a 0.1848 6.82
94a -7.4893 112a 0.4301 1.1
95a -7.3291 111a 0.1848 1.94
95a -7.3291 112a 0.4301 3.85
96a -6.8658 114a 0.5452 1.07
97a -6.8274 112a 0.4301 1.88
97a -6.8274 113a 0.4509 1.45

117 singlet∆E (eV): 6.84Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 109a -0.0396 1.85
94a -7.4893 108a -0.1797 1.38
94a -7.4893 109a -0.0396 4.37
94a -7.4893 111a 0.1848 2.69
95a -7.3291 108a -0.1797 1.27
95a -7.3291 112a 0.4301 1.39
96a -6.8658 113a 0.4509 4.99
96a -6.8658 114a 0.5452 7.75
99a -6.4292 116a 0.9416 19.34
99a -6.4292 117a 0.9519 8.93

118 singlet∆E (eV): 6.85Osc. strength : 7.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 111a 0.1848 1.08
94a -7.4893 108a -0.1797 3.61
94a -7.4893 109a -0.0396 29.77
94a -7.4893 110a 0.1053 4.48
94a -7.4893 111a 0.1848 4.44
95a -7.3291 108a -0.1797 3.41
95a -7.3291 110a 0.1053 1.63
95a -7.3291 111a 0.1848 1.32
95a -7.3291 113a 0.4509 1.22
96a -6.8658 113a 0.4509 1.23

119 singlet∆E (eV): 6.87Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 109a -0.0396 3.08
93a -7.7391 110a 0.1053 2.1
94a -7.4893 108a -0.1797 1.41
94a -7.4893 110a 0.1053 16.08
94a -7.4893 111a 0.1848 12.69
95a -7.3291 108a -0.1797 1.09
95a -7.3291 112a 0.4301 5.7
96a -6.8658 112a 0.4301 1.85
96a -6.8658 113a 0.4509 3.97
96a -6.8658 114a 0.5452 2.38

120 singlet∆E (eV): 6.89Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 102a -1.1581 1.44
96a -6.8658 112a 0.4301 1.09
96a -6.8658 115a 0.6841 1.57
97a -6.8274 112a 0.4301 6.48
97a -6.8274 114a 0.5452 3.29
97a -6.8274 115a 0.6841 14.52
97a -6.8274 116a 0.9416 1.29
98a -6.8070 111a 0.1848 1.52
98a -6.8070 112a 0.4301 11.75
98a -6.8070 114a 0.5452 12.58

121 singlet∆E (eV): 6.92Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 108a -0.1797 1.19
93a -7.7391 109a -0.0396 5.34
93a -7.7391 111a 0.1848 1.35
94a -7.4893 110a 0.1053 7.88
94a -7.4893 111a 0.1848 2.17
94a -7.4893 112a 0.4301 1.07
96a -6.8658 113a 0.4509 2.34
96a -6.8658 115a 0.6841 46.12
97a -6.8274 115a 0.6841 1.36
99a -6.4292 119a 1.1010 1.32

122 singlet∆E (eV): 6.94Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 108a -0.1797 2.45
93a -7.7391 109a -0.0396 63.07
93a -7.7391 110a 0.1053 3.96
95a -7.3291 111a 0.1848 2.67
95a -7.3291 114a 0.5452 1.11
96a -6.8658 109a -0.0396 1.86
96a -6.8658 114a 0.5452 3.85
96a -6.8658 115a 0.6841 6.84
100a -6.3614 116a 0.9416 2.01

123 singlet∆E (eV): 6.95Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 114a 0.5452 1.39
97a -6.8274 112a 0.4301 2.18
97a -6.8274 113a 0.4509 23.49
97a -6.8274 114a 0.5452 40.68
97a -6.8274 115a 0.6841 1.16
98a -6.8070 112a 0.4301 1.62
98a -6.8070 113a 0.4509 10.26
98a -6.8070 114a 0.5452 15.69

124 singlet∆E (eV): 6.98Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 41.58
89a -8.9675 102a -1.1581 2.05
90a -8.7512 102a -1.1581 4.01
90a -8.7512 103a -1.0932 2.44
94a -7.4893 109a -0.0396 1.73
94a -7.4893 110a 0.1053 1.53
94a -7.4893 111a 0.1848 5.44
94a -7.4893 114a 0.5452 1.57
95a -7.3291 113a 0.4509 10.04
99a -6.4292 119a 1.1010 1.54

125 singlet∆E (eV): 6.99Osc. strength : 6.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 11.92
89a -8.9675 102a -1.1581 5.69
90a -8.7512 101a -1.3470 1.29
90a -8.7512 102a -1.1581 1.98
90a -8.7512 103a -1.0932 7.11
92a -8.4988 105a -0.6717 2.59
93a -7.7391 109a -0.0396 1.03
93a -7.7391 110a 0.1053 1.35
94a -7.4893 107a -0.3732 1.46
94a -7.4893 109a -0.0396 6.19

126 singlet∆E (eV): 7.01Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 3.1
89a -8.9675 102a -1.1581 1.16
90a -8.7512 103a -1.0932 1.99
94a -7.4893 110a 0.1053 1.1
94a -7.4893 111a 0.1848 1.97
94a -7.4893 113a 0.4509 1.02
95a -7.3291 110a 0.1053 1.36
95a -7.3291 113a 0.4509 1.1
96a -6.8658 116a 0.9416 1.25
99a -6.4292 116a 0.9416 3.85

127 singlet∆E (eV): 7.03Osc. strength : 2.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 5.17
89a -8.9675 105a -0.6717 1.57
90a -8.7512 102a -1.1581 1.53
90a -8.7512 103a -1.0932 4.45
90a -8.7512 106a -0.5310 1.99
91a -8.5135 105a -0.6717 4.19
92a -8.4988 105a -0.6717 15.04
93a -7.7391 102a -1.1581 1.25
93a -7.7391 103a -1.0932 1.09
93a -7.7391 108a -0.1797 2.49

128 singlet∆E (eV): 7.04Osc. strength : 6.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 3.09
89a -8.9675 102a -1.1581 48.97
89a -8.9675 103a -1.0932 9.44
90a -8.7512 101a -1.3470 1.03
91a -8.5135 105a -0.6717 3.12
93a -7.7391 108a -0.1797 11.13
93a -7.7391 109a -0.0396 2.37
93a -7.7391 110a 0.1053 1.27
93a -7.7391 111a 0.1848 1.1
93a -7.7391 112a 0.4301 1.22

129 singlet∆E (eV): 7.04Osc. strength : 1.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 1.07
89a -8.9675 102a -1.1581 2.05
90a -8.7512 102a -1.1581 5.22
90a -8.7512 103a -1.0932 22.2
91a -8.5135 105a -0.6717 1.71
93a -7.7391 110a 0.1053 11.83
93a -7.7391 111a 0.1848 2.46
94a -7.4893 112a 0.4301 1.12
94a -7.4893 113a 0.4509 1.29
95a -7.3291 112a 0.4301 3.07

130 singlet∆E (eV): 7.05Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 102a -1.1581 1.65
91a -8.5135 105a -0.6717 22.42
92a -8.4988 105a -0.6717 14.84
93a -7.7391 108a -0.1797 28.52
93a -7.7391 110a 0.1053 2.23
93a -7.7391 111a 0.1848 1.17
95a -7.3291 114a 0.5452 8.38
99a -6.4292 119a 1.1010 2.05

131 singlet∆E (eV): 7.07Osc. strength : 2.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 102a -1.1581 9.68
90a -8.7512 102a -1.1581 2.08
90a -8.7512 103a -1.0932 8.57
91a -8.5135 105a -0.6717 1.81
91a -8.5135 110a 0.1053 1.34
92a -8.4988 105a -0.6717 30.45
93a -7.7391 108a -0.1797 10
93a -7.7391 111a 0.1848 6.34
95a -7.3291 112a 0.4301 3.99
95a -7.3291 114a 0.5452 1.27

132 singlet∆E (eV): 7.08Osc. strength : 9.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 103a -1.0932 3.62
90a -8.7512 105a -0.6717 1.27
91a -8.5135 105a -0.6717 16.57
92a -8.4988 105a -0.6717 7.39
93a -7.7391 108a -0.1797 2.23
93a -7.7391 110a 0.1053 2.45
94a -7.4893 110a 0.1053 1.18
95a -7.3291 114a 0.5452 1.68
99a -6.4292 117a 0.9519 2.97
99a -6.4292 119a 1.1010 12.96

133 singlet∆E (eV): 7.08Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 102a -1.1581 2.57
89a -8.9675 103a -1.0932 3.92
90a -8.7512 103a -1.0932 1.05
91a -8.5135 105a -0.6717 17.45
92a -8.4988 105a -0.6717 6.26
93a -7.7391 108a -0.1797 6.04
94a -7.4893 107a -0.3732 4.04
94a -7.4893 112a 0.4301 1.02
95a -7.3291 107a -0.3732 1.06
95a -7.3291 110a 0.1053 1.72

134 singlet∆E (eV): 7.09Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 105a -0.6717 7.59
92a -8.4988 105a -0.6717 6.74
93a -7.7391 108a -0.1797 2.15
94a -7.4893 110a 0.1053 1.28
99a -6.4292 117a 0.9519 1.96
99a -6.4292 119a 1.1010 14.35
99a -6.4292 121a 1.3844 27.98
99a -6.4292 122a 1.4849 5.13
100a -6.3614 119a 1.1010 1.38
100a -6.3614 120a 1.1184 1.95

135 singlet∆E (eV): 7.11Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 103a -1.0932 5.81
89a -8.9675 106a -0.5310 1.51
90a -8.7512 105a -0.6717 5.13
91a -8.5135 105a -0.6717 2.65
92a -8.4988 105a -0.6717 1.86
93a -7.7391 108a -0.1797 2.09
94a -7.4893 107a -0.3732 1.3
94a -7.4893 110a 0.1053 1.05
94a -7.4893 113a 0.4509 1.06
95a -7.3291 114a 0.5452 1.13

136 singlet∆E (eV): 7.12Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 103a -1.0932 14.2
90a -8.7512 101a -1.3470 1.1
90a -8.7512 104a -0.8067 1.56
90a -8.7512 105a -0.6717 4.02
93a -7.7391 108a -0.1797 1.36
94a -7.4893 111a 0.1848 4.66
94a -7.4893 115a 0.6841 1.53
95a -7.3291 113a 0.4509 10.65
95a -7.3291 115a 0.6841 6.34
96a -6.8658 116a 0.9416 20.41

137 singlet∆E (eV): 7.13Osc. strength : 5.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 103a -1.0932 14.13
89a -8.9675 106a -0.5310 2.2
90a -8.7512 104a -0.8067 1.05
90a -8.7512 105a -0.6717 9.16
91a -8.5135 105a -0.6717 1.54
94a -7.4893 113a 0.4509 1.12
95a -7.3291 115a 0.6841 3.92
96a -6.8658 116a 0.9416 14.87
97a -6.8274 116a 0.9416 1.1
99a -6.4292 118a 1.0517 2.25

138 singlet∆E (eV): 7.16Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 103a -1.0932 1.12
89a -8.9675 106a -0.5310 2.3
90a -8.7512 104a -0.8067 6.47
90a -8.7512 105a -0.6717 9.45
91a -8.5135 105a -0.6717 4.35
93a -7.7391 111a 0.1848 5.32
94a -7.4893 107a -0.3732 5.15
95a -7.3291 107a -0.3732 1.65
95a -7.3291 110a 0.1053 2.3
95a -7.3291 112a 0.4301 3

139 singlet∆E (eV): 7.17Osc. strength : 8.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 1.88
89a -8.9675 103a -1.0932 5.75
90a -8.7512 104a -0.8067 6.05
93a -7.7391 108a -0.1797 11.12
93a -7.7391 109a -0.0396 1.1
93a -7.7391 110a 0.1053 1.72
93a -7.7391 111a 0.1848 11.43
93a -7.7391 114a 0.5452 1.02
93a -7.7391 115a 0.6841 1.28
94a -7.4893 112a 0.4301 1.39

140 singlet∆E (eV): 7.17Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 101a -1.3470 1.17
89a -8.9675 102a -1.1581 1.82
89a -8.9675 103a -1.0932 2.79
89a -8.9675 106a -0.5310 1.33
90a -8.7512 102a -1.1581 1.05
90a -8.7512 104a -0.8067 10.15
90a -8.7512 105a -0.6717 8.04
91a -8.5135 107a -0.3732 1.11
92a -8.4988 106a -0.5310 1.97
92a -8.4988 107a -0.3732 2.34

141 singlet∆E (eV): 7.18Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 103a -1.0932 3.67
90a -8.7512 104a -0.8067 7.97
93a -7.7391 108a -0.1797 5.12
93a -7.7391 111a 0.1848 2.23
94a -7.4893 110a 0.1053 1.77
94a -7.4893 111a 0.1848 5.77
94a -7.4893 113a 0.4509 3.37
95a -7.3291 111a 0.1848 1.75
95a -7.3291 112a 0.4301 5.47
95a -7.3291 113a 0.4509 11.46

142 singlet∆E (eV): 7.19Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 103a -1.0932 5.08
89a -8.9675 106a -0.5310 2
90a -8.7512 105a -0.6717 12.23
90a -8.7512 106a -0.5310 1.81
92a -8.4988 106a -0.5310 2.38
93a -7.7391 108a -0.1797 1.93
93a -7.7391 111a 0.1848 2.69
94a -7.4893 110a 0.1053 2.48
95a -7.3291 114a 0.5452 4.82
97a -6.8274 111a 0.1848 1.02

143 singlet∆E (eV): 7.20Osc. strength : 5.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 102a -1.1581 2.6
89a -8.9675 103a -1.0932 5.85
90a -8.7512 104a -0.8067 32.66
90a -8.7512 105a -0.6717 3.08
94a -7.4893 110a 0.1053 7.63
94a -7.4893 111a 0.1848 1.49
94a -7.4893 112a 0.4301 1.09
94a -7.4893 113a 0.4509 5.47
95a -7.3291 113a 0.4509 7.66
96a -6.8658 116a 0.9416 3.86

144 singlet∆E (eV): 7.21Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 103a -1.0932 1.2
90a -8.7512 104a -0.8067 3.02
91a -8.5135 107a -0.3732 3.32
92a -8.4988 106a -0.5310 2.36
92a -8.4988 107a -0.3732 6.59
93a -7.7391 110a 0.1053 3.02
94a -7.4893 107a -0.3732 5.16
94a -7.4893 113a 0.4509 1.33
95a -7.3291 107a -0.3732 1.82
95a -7.3291 112a 0.4301 2.17

145 singlet∆E (eV): 7.21Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 102a -1.1581 2.43
89a -8.9675 103a -1.0932 7.12
90a -8.7512 104a -0.8067 6.72
90a -8.7512 105a -0.6717 3.55
90a -8.7512 106a -0.5310 1.37
91a -8.5135 105a -0.6717 1.48
93a -7.7391 110a 0.1053 6.68
93a -7.7391 111a 0.1848 2.37
94a -7.4893 110a 0.1053 4.7
94a -7.4893 113a 0.4509 2.68

146 singlet∆E (eV): 7.23Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 103a -1.0932 1.47
89a -8.9675 105a -0.6717 16.92
90a -8.7512 106a -0.5310 16.26
91a -8.5135 106a -0.5310 4.16
92a -8.4988 105a -0.6717 2.03
92a -8.4988 106a -0.5310 1.56
93a -7.7391 110a 0.1053 4.53
94a -7.4893 111a 0.1848 1.41
94a -7.4893 112a 0.4301 2.51
94a -7.4893 113a 0.4509 3.28

147 singlet∆E (eV): 7.23Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 105a -0.6717 2.68
90a -8.7512 106a -0.5310 1.11
91a -8.5135 106a -0.5310 1.51
92a -8.4988 107a -0.3732 1.84
93a -7.7391 110a 0.1053 3.18
93a -7.7391 111a 0.1848 11.01
94a -7.4893 110a 0.1053 4.26
94a -7.4893 113a 0.4509 2.27
95a -7.3291 111a 0.1848 1.31
95a -7.3291 114a 0.5452 1.8

148 singlet∆E (eV): 7.24Osc. strength : 5.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 104a -0.8067 5.05
91a -8.5135 107a -0.3732 2.85
92a -8.4988 106a -0.5310 3.48
92a -8.4988 107a -0.3732 6.43
94a -7.4893 107a -0.3732 1.84
95a -7.3291 113a 0.4509 1.72
95a -7.3291 114a 0.5452 1.53
96a -6.8658 117a 0.9519 1.82
96a -6.8658 118a 1.0517 7.83
97a -6.8274 115a 0.6841 1.83

149 singlet∆E (eV): 7.24Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 105a -0.6717 1.21
91a -8.5135 107a -0.3732 4.25
92a -8.4988 107a -0.3732 11.71
93a -7.7391 111a 0.1848 1.88
95a -7.3291 112a 0.4301 1.53
95a -7.3291 114a 0.5452 1.39
96a -6.8658 119a 1.1010 1.9
97a -6.8274 116a 0.9416 13.13
97a -6.8274 119a 1.1010 1.93
98a -6.8070 115a 0.6841 3.24

150 singlet∆E (eV): 7.25Osc. strength : 5.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 105a -0.6717 1.53
91a -8.5135 106a -0.5310 2.72
91a -8.5135 107a -0.3732 9.94
92a -8.4988 106a -0.5310 3.62
92a -8.4988 107a -0.3732 22.84
92a -8.4988 109a -0.0396 1
93a -7.7391 110a 0.1053 5.26
94a -7.4893 107a -0.3732 1.9
97a -6.8274 115a 0.6841 1.07
97a -6.8274 116a 0.9416 9.47

151 singlet∆E (eV): 7.26Osc. strength : 1.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 105a -0.6717 1.23
90a -8.7512 106a -0.5310 1.8
91a -8.5135 106a -0.5310 2.77
91a -8.5135 107a -0.3732 3.22
92a -8.4988 107a -0.3732 9.55
94a -7.4893 107a -0.3732 4.58
94a -7.4893 111a 0.1848 1.68
94a -7.4893 112a 0.4301 2.31
94a -7.4893 113a 0.4509 8.16
95a -7.3291 107a -0.3732 1.84

152 singlet∆E (eV): 7.27Osc. strength : 5.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 105a -0.6717 3.42
90a -8.7512 103a -1.0932 1.11
90a -8.7512 106a -0.5310 4.82
91a -8.5135 106a -0.5310 2.01
92a -8.4988 106a -0.5310 4.82
93a -7.7391 110a 0.1053 10.23
94a -7.4893 113a 0.4509 5.71
96a -6.8658 116a 0.9416 7.75
96a -6.8658 117a 0.9519 2.88
96a -6.8658 118a 1.0517 1.23

153 singlet∆E (eV): 7.29Osc. strength : 4.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 105a -0.6717 1.98
90a -8.7512 106a -0.5310 2.53
93a -7.7391 110a 0.1053 1.61
93a -7.7391 111a 0.1848 1.28
94a -7.4893 107a -0.3732 1.99
94a -7.4893 112a 0.4301 3.85
94a -7.4893 114a 0.5452 1.84
95a -7.3291 115a 0.6841 2.39
96a -6.8658 118a 1.0517 4.36
96a -6.8658 120a 1.1184 1.42

154 singlet∆E (eV): 7.29Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 106a -0.5310 1.61
92a -8.4988 106a -0.5310 20.67
93a -7.7391 110a 0.1053 10.79
94a -7.4893 111a 0.1848 4.55
94a -7.4893 112a 0.4301 28.59
94a -7.4893 113a 0.4509 2.95
95a -7.3291 114a 0.5452 2.29
96a -6.8658 117a 0.9519 1.05
99a -6.4292 122a 1.4849 2.35

155 singlet∆E (eV): 7.30Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 106a -0.5310 2.52
92a -8.4988 106a -0.5310 6.85
93a -7.7391 111a 0.1848 13.36
93a -7.7391 112a 0.4301 1.28
93a -7.7391 113a 0.4509 2.02
94a -7.4893 107a -0.3732 1.22
94a -7.4893 112a 0.4301 6.11
94a -7.4893 113a 0.4509 9.42
94a -7.4893 114a 0.5452 1.41
95a -7.3291 114a 0.5452 5.92

156 singlet∆E (eV): 7.30Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 2.1
89a -8.9675 105a -0.6717 1.41
90a -8.7512 106a -0.5310 2.3
92a -8.4988 106a -0.5310 16.1
92a -8.4988 107a -0.3732 1.26
94a -7.4893 112a 0.4301 16.52
94a -7.4893 114a 0.5452 1.12
95a -7.3291 111a 0.1848 1.07
95a -7.3291 115a 0.6841 1.38
96a -6.8658 116a 0.9416 2.47

157 singlet∆E (eV): 7.31Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 1.09
90a -8.7512 105a -0.6717 4.55
90a -8.7512 106a -0.5310 1.11
91a -8.5135 106a -0.5310 3.1
92a -8.4988 106a -0.5310 18.92
93a -7.7391 113a 0.4509 1.02
94a -7.4893 111a 0.1848 1.94
94a -7.4893 113a 0.4509 9.78
94a -7.4893 114a 0.5452 2.51
95a -7.3291 114a 0.5452 3.99

158 singlet∆E (eV): 7.32Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 1.08
89a -8.9675 105a -0.6717 5.91
90a -8.7512 104a -0.8067 1.11
90a -8.7512 106a -0.5310 8.39
91a -8.5135 106a -0.5310 59.37
94a -7.4893 112a 0.4301 1.13
94a -7.4893 114a 0.5452 3.82
95a -7.3291 114a 0.5452 1.22
95a -7.3291 115a 0.6841 2.28
98a -6.8070 116a 0.9416 1.66

159 singlet∆E (eV): 7.33Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 1.01
91a -8.5135 106a -0.5310 1.01
92a -8.4988 106a -0.5310 3.37
94a -7.4893 113a 0.4509 4.57
95a -7.3291 114a 0.5452 1.45
96a -6.8658 120a 1.1184 1.79
97a -6.8274 117a 0.9519 18.76
97a -6.8274 119a 1.1010 1.8
97a -6.8274 121a 1.3844 1.92
98a -6.8070 115a 0.6841 1.42

160 singlet∆E (eV): 7.34Osc. strength : 5.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 5.38
91a -8.5135 106a -0.5310 11.37
94a -7.4893 107a -0.3732 2.45
94a -7.4893 113a 0.4509 6.99
94a -7.4893 114a 0.5452 8.78
95a -7.3291 114a 0.5452 4.05
95a -7.3291 115a 0.6841 4.68
96a -6.8658 118a 1.0517 1.94
96a -6.8658 120a 1.1184 2.52
97a -6.8274 117a 0.9519 5.77

161 singlet∆E (eV): 7.35Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 1.85
93a -7.7391 112a 0.4301 1.14
93a -7.7391 113a 0.4509 1.21
94a -7.4893 114a 0.5452 18.88
95a -7.3291 113a 0.4509 1.3
95a -7.3291 115a 0.6841 1.14
95a -7.3291 120a 1.1184 1.02
96a -6.8658 117a 0.9519 5.5
96a -6.8658 118a 1.0517 6.93
96a -6.8658 119a 1.1010 7.98

162 singlet∆E (eV): 7.36Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 64.01
92a -8.4988 106a -0.5310 1.27
94a -7.4893 113a 0.4509 1.89
94a -7.4893 114a 0.5452 3.96
96a -6.8658 120a 1.1184 1.94
98a -6.8070 118a 1.0517 1.44
99a -6.4292 122a 1.4849 5.26
100a -6.3614 123a 1.5983 1.41

163 singlet∆E (eV): 7.36Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.4893 114a 0.5452 1.83
97a -6.8274 118a 1.0517 1.8
97a -6.8274 120a 1.1184 1.01
97a -6.8274 121a 1.3844 1.75
98a -6.8070 117a 0.9519 2.23
98a -6.8070 118a 1.0517 37.07
98a -6.8070 119a 1.1010 6.53
98a -6.8070 120a 1.1184 12.41
98a -6.8070 121a 1.3844 1.04
100a -6.3614 124a 1.7166 16.12

164 singlet∆E (eV): 7.37Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 112a 0.4301 1.59
94a -7.4893 114a 0.5452 3.74
95a -7.3291 116a 0.9416 1.01
96a -6.8658 118a 1.0517 11.93
96a -6.8658 120a 1.1184 1.2
97a -6.8274 116a 0.9416 4.65
97a -6.8274 118a 1.0517 2
98a -6.8070 118a 1.0517 8.8
98a -6.8070 119a 1.1010 1.56
98a -6.8070 120a 1.1184 2.2

165 singlet∆E (eV): 7.37Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 1.74
93a -7.7391 110a 0.1053 1.24
93a -7.7391 112a 0.4301 1.08
94a -7.4893 112a 0.4301 1.9
94a -7.4893 114a 0.5452 2.35
95a -7.3291 115a 0.6841 3.43
96a -6.8658 116a 0.9416 1.5
96a -6.8658 117a 0.9519 1.07
96a -6.8658 118a 1.0517 2.07
96a -6.8658 120a 1.1184 13.47

166 singlet∆E (eV): 7.38Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 1.03
94a -7.4893 112a 0.4301 1.45
95a -7.3291 115a 0.6841 2.52
96a -6.8658 116a 0.9416 1.29
96a -6.8658 117a 0.9519 1.32
96a -6.8658 118a 1.0517 3.62
96a -6.8658 119a 1.1010 14.5
97a -6.8274 118a 1.0517 17.2
97a -6.8274 119a 1.1010 9.03
97a -6.8274 120a 1.1184 6.3

167 singlet∆E (eV): 7.39Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 112a 0.4301 1.47
94a -7.4893 114a 0.5452 3.99
95a -7.3291 115a 0.6841 6.4
96a -6.8658 116a 0.9416 1.89
96a -6.8658 119a 1.1010 9.51
97a -6.8274 117a 0.9519 3.28
97a -6.8274 118a 1.0517 25.35
97a -6.8274 119a 1.1010 3.42
97a -6.8274 120a 1.1184 7.45
98a -6.8070 121a 1.3844 2.05

168 singlet∆E (eV): 7.40Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 1.25
93a -7.7391 112a 0.4301 7.98
94a -7.4893 114a 0.5452 10.86
94a -7.4893 115a 0.6841 3.35
95a -7.3291 115a 0.6841 20.77
96a -6.8658 116a 0.9416 3.84
96a -6.8658 117a 0.9519 1.32
96a -6.8658 118a 1.0517 2.05
96a -6.8658 119a 1.1010 14.12
96a -6.8658 120a 1.1184 5.8

169 singlet∆E (eV): 7.42Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.9675 104a -0.8067 1.03
91a -8.5135 104a -0.8067 1.05
91a -8.5135 107a -0.3732 59.44
92a -8.4988 107a -0.3732 25.97
99a -6.4292 124a 1.7166 2.08
99a -6.4292 125a 1.8025 2.42

170 singlet∆E (eV): 7.45Osc. strength : 6.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 111a 0.1848 4.09
93a -7.7391 112a 0.4301 10.53
93a -7.7391 113a 0.4509 33.6
93a -7.7391 114a 0.5452 13.43
94a -7.4893 116a 0.9416 1.19
95a -7.3291 116a 0.9416 4.64
99a -6.4292 125a 1.8025 5.58
100a -6.3614 124a 1.7166 1.57
100a -6.3614 127a 1.8964 1.71

171 singlet∆E (eV): 7.46Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 107a -0.3732 2.04
96a -6.8658 118a 1.0517 3.04
96a -6.8658 119a 1.1010 1.73
98a -6.8070 122a 1.4849 1.02
99a -6.4292 121a 1.3844 1.11
99a -6.4292 124a 1.7166 28.29
99a -6.4292 126a 1.8207 17.49
99a -6.4292 127a 1.8964 10.86
99a -6.4292 128a 1.9231 1.05
99a -6.4292 130a 2.0930 1.51

172 singlet∆E (eV): 7.46Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.5135 107a -0.3732 2.37
93a -7.7391 113a 0.4509 2.42
93a -7.7391 114a 0.5452 1.32
96a -6.8658 118a 1.0517 2.24
96a -6.8658 120a 1.1184 7.72
97a -6.8274 119a 1.1010 1.4
97a -6.8274 121a 1.3844 1.07
97a -6.8274 122a 1.4849 1.42
98a -6.8070 119a 1.1010 1.13
98a -6.8070 122a 1.4849 1.96

173 singlet∆E (eV): 7.48Osc. strength : 6.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 112a 0.4301 1.35
93a -7.7391 113a 0.4509 1.56
96a -6.8658 118a 1.0517 1.54
97a -6.8274 118a 1.0517 10.49
97a -6.8274 119a 1.1010 6.36
97a -6.8274 121a 1.3844 5.23
97a -6.8274 122a 1.4849 9.16
98a -6.8070 118a 1.0517 4.75
98a -6.8070 119a 1.1010 4.26
98a -6.8070 121a 1.3844 1.87

174 singlet∆E (eV): 7.48Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 112a 0.4301 1.44
96a -6.8658 118a 1.0517 1.81
96a -6.8658 120a 1.1184 3.17
96a -6.8658 121a 1.3844 1.1
97a -6.8274 118a 1.0517 3.3
97a -6.8274 119a 1.1010 3.11
97a -6.8274 120a 1.1184 1.27
97a -6.8274 121a 1.3844 1.91
97a -6.8274 122a 1.4849 4.1
98a -6.8070 118a 1.0517 1.84

175 singlet∆E (eV): 7.50Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8274 119a 1.1010 8.38
97a -6.8274 120a 1.1184 5.05
97a -6.8274 122a 1.4849 14.78
98a -6.8070 115a 0.6841 1.11
98a -6.8070 116a 0.9416 1.03
98a -6.8070 119a 1.1010 11.88
98a -6.8070 120a 1.1184 11.98
98a -6.8070 121a 1.3844 2.52
98a -6.8070 122a 1.4849 25.62

176 singlet∆E (eV): 7.51Osc. strength : 5.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 111a 0.1848 3.56
93a -7.7391 112a 0.4301 39.7
93a -7.7391 113a 0.4509 5.97
93a -7.7391 114a 0.5452 8.23
93a -7.7391 115a 0.6841 1.29
93a -7.7391 117a 0.9519 1.17
94a -7.4893 114a 0.5452 5.41
94a -7.4893 115a 0.6841 3.25
95a -7.3291 112a 0.4301 2.4
95a -7.3291 115a 0.6841 6.31

177 singlet∆E (eV): 7.53Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 115a 0.6841 3.04
94a -7.4893 114a 0.5452 1.21
94a -7.4893 115a 0.6841 7.94
95a -7.3291 115a 0.6841 3.85
95a -7.3291 116a 0.9416 2.17
96a -6.8658 116a 0.9416 1.29
99a -6.4292 124a 1.7166 7.95
99a -6.4292 125a 1.8025 4.84
100a -6.3614 124a 1.7166 7.91
100a -6.3614 125a 1.8025 15.08

178 singlet∆E (eV): 7.55Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.7512 107a -0.3732 1.09
92a -8.4988 109a -0.0396 2.78
93a -7.7391 111a 0.1848 1.03
93a -7.7391 113a 0.4509 1.44
93a -7.7391 114a 0.5452 5.39
93a -7.7391 115a 0.6841 22.88
94a -7.4893 115a 0.6841 1.08
94a -7.4893 116a 0.9416 2.71
95a -7.3291 116a 0.9416 16.04
96a -6.8658 118a 1.0517 1.53

179 singlet∆E (eV): 7.55Osc. strength : 8.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6039 101a -1.3470 4.35
91a -8.5135 109a -0.0396 1.56
93a -7.7391 112a 0.4301 7.38
93a -7.7391 115a 0.6841 1.36
94a -7.4893 112a 0.4301 2.02
94a -7.4893 115a 0.6841 50.34
94a -7.4893 118a 1.0517 1.31
95a -7.3291 114a 0.5452 2.65
95a -7.3291 115a 0.6841 2
95a -7.3291 116a 0.9416 1.34

180 singlet∆E (eV): 7.57Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6039 101a -1.3470 56.74
90a -8.7512 107a -0.3732 2.18
92a -8.4988 109a -0.0396 1.88
93a -7.7391 115a 0.6841 1.07
96a -6.8658 119a 1.1010 1.39
96a -6.8658 121a 1.3844 1.41
96a -6.8658 122a 1.4849 1.46
99a -6.4292 125a 1.8025 1.83
99a -6.4292 127a 1.8964 1.22
99a -6.4292 129a 2.0592 1.71

181 singlet∆E (eV): 7.58Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6039 101a -1.3470 19.25
91a -8.5135 109a -0.0396 2.99
92a -8.4988 109a -0.0396 5.66
93a -7.7391 112a 0.4301 1.59
96a -6.8658 119a 1.1010 2.4
96a -6.8658 122a 1.4849 1.11
99a -6.4292 124a 1.7166 5.57
99a -6.4292 125a 1.8025 11.44
99a -6.4292 126a 1.8207 3.39
99a -6.4292 128a 1.9231 5.69

182 singlet∆E (eV): 7.59Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6039 101a -1.3470 4.21
88a -9.6039 102a -1.1581 1.47
94a -7.4893 115a 0.6841 1.61
96a -6.8658 121a 1.3844 3.87
96a -6.8658 122a 1.4849 3.72
99a -6.4292 124a 1.7166 19.43
99a -6.4292 125a 1.8025 5.59
99a -6.4292 126a 1.8207 18.37
99a -6.4292 127a 1.8964 7.63
99a -6.4292 130a 2.0930 2.05

183 singlet∆E (eV): 7.60Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4988 109a -0.0396 1.56
93a -7.7391 115a 0.6841 5.77
95a -7.3291 116a 0.9416 4.24
96a -6.8658 120a 1.1184 1.86
96a -6.8658 121a 1.3844 8.64
96a -6.8658 122a 1.4849 4.39
97a -6.8274 121a 1.3844 3.79
98a -6.8070 121a 1.3844 2.67
99a -6.4292 126a 1.8207 1.04
100a -6.3614 126a 1.8207 3.22

184 singlet∆E (eV): 7.61Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 101a -1.3470 1.25
87a -9.6602 104a -0.8067 1.03
87a -9.6602 107a -0.3732 3.42
90a -8.7512 107a -0.3732 7.54
91a -8.5135 109a -0.0396 3.95
92a -8.4988 109a -0.0396 17.74
92a -8.4988 110a 0.1053 1.07
93a -7.7391 115a 0.6841 1.12
97a -6.8274 119a 1.1010 3.54
97a -6.8274 121a 1.3844 7.09

185 singlet∆E (eV): 7.62Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 101a -1.3470 1.63
87a -9.6602 104a -0.8067 1.23
87a -9.6602 107a -0.3732 4.53
90a -8.7512 107a -0.3732 8.32
91a -8.5135 109a -0.0396 4.67
92a -8.4988 109a -0.0396 8.5
96a -6.8658 119a 1.1010 1.3
96a -6.8658 121a 1.3844 6.82
96a -6.8658 122a 1.4849 2.11
97a -6.8274 119a 1.1010 5.03

186 singlet∆E (eV): 7.62Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6039 102a -1.1581 2.17
95a -7.3291 116a 0.9416 1
96a -6.8658 122a 1.4849 1.76
97a -6.8274 120a 1.1184 1.76
97a -6.8274 121a 1.3844 2.77
97a -6.8274 122a 1.4849 4.74
98a -6.8070 117a 0.9519 1.47
98a -6.8070 120a 1.1184 8.47
98a -6.8070 121a 1.3844 2.22
98a -6.8070 122a 1.4849 2.82

187 singlet∆E (eV): 7.63Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.8658 120a 1.1184 1.1
97a -6.8274 118a 1.0517 6.3
97a -6.8274 119a 1.1010 8.3
97a -6.8274 120a 1.1184 19.59
97a -6.8274 121a 1.3844 2.65
97a -6.8274 122a 1.4849 6.93
97a -6.8274 124a 1.7166 1.2
98a -6.8070 117a 0.9519 1.08
98a -6.8070 118a 1.0517 2.53
98a -6.8070 119a 1.1010 9.21

188 singlet∆E (eV): 7.63Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.6039 102a -1.1581 5.99
88a -9.6039 103a -1.0932 1.61
96a -6.8658 121a 1.3844 1.66
96a -6.8658 122a 1.4849 2.58
97a -6.8274 117a 0.9519 2.13
97a -6.8274 119a 1.1010 2.47
97a -6.8274 120a 1.1184 3.72
97a -6.8274 121a 1.3844 4.55
97a -6.8274 122a 1.4849 8.8
98a -6.8070 117a 0.9519 3.79

189 singlet∆E (eV): 7.63Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 101a -1.3470 2.4
88a -9.6039 102a -1.1581 42.91
88a -9.6039 103a -1.0932 12.91
91a -8.5135 109a -0.0396 2.7
95a -7.3291 116a 0.9416 1.2
95a -7.3291 117a 0.9519 1.56
96a -6.8658 121a 1.3844 2.53
96a -6.8658 122a 1.4849 1.9
97a -6.8274 119a 1.1010 1.01
97a -6.8274 122a 1.4849 1.24

190 singlet∆E (eV): 7.64Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 101a -1.3470 2.41
88a -9.6039 102a -1.1581 13.08
88a -9.6039 103a -1.0932 5.61
89a -8.9675 105a -0.6717 3.21
90a -8.7512 106a -0.5310 2.94
94a -7.4893 114a 0.5452 1.26
94a -7.4893 115a 0.6841 1.51
94a -7.4893 117a 0.9519 2.37
95a -7.3291 116a 0.9416 1.28
95a -7.3291 117a 0.9519 10.79

191 singlet∆E (eV): 7.65Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 101a -1.3470 33.49
87a -9.6602 104a -0.8067 1.83
87a -9.6602 107a -0.3732 3.94
89a -8.9675 105a -0.6717 11.48
89a -8.9675 106a -0.5310 1.33
90a -8.7512 105a -0.6717 1.27
90a -8.7512 106a -0.5310 9.33
92a -8.4988 109a -0.0396 1.12
93a -7.7391 113a 0.4509 1.2
93a -7.7391 114a 0.5452 1.8

192 singlet∆E (eV): 7.65Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 101a -1.3470 45.25
88a -9.6039 102a -1.1581 1.15
89a -8.9675 105a -0.6717 13.93
89a -8.9675 106a -0.5310 2.28
90a -8.7512 105a -0.6717 2.03
90a -8.7512 106a -0.5310 10.33
90a -8.7512 107a -0.3732 3.87
93a -7.7391 113a 0.4509 1.6
93a -7.7391 114a 0.5452 2.44
95a -7.3291 117a 0.9519 1.35

193 singlet∆E (eV): 7.66Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 107a -0.3732 4.34
88a -9.6039 101a -1.3470 1.27
89a -8.9675 105a -0.6717 10.47
89a -8.9675 106a -0.5310 1.92
90a -8.7512 105a -0.6717 2.11
90a -8.7512 106a -0.5310 8.99
90a -8.7512 107a -0.3732 15.19
91a -8.5135 110a 0.1053 1.14
92a -8.4988 109a -0.0396 6.5
93a -7.7391 113a 0.4509 3.92

194 singlet∆E (eV): 7.67Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 104a -0.8067 1.93
87a -9.6602 107a -0.3732 11.5
89a -8.9675 105a -0.6717 2.69
90a -8.7512 106a -0.5310 1.47
90a -8.7512 107a -0.3732 8.25
91a -8.5135 108a -0.1797 1.18
91a -8.5135 109a -0.0396 5.78
91a -8.5135 111a 0.1848 1.97
92a -8.4988 109a -0.0396 21.36
93a -7.7391 113a 0.4509 5.22

195 singlet∆E (eV): 7.67Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 107a -0.3732 1.52
88a -9.6039 101a -1.3470 3.99
88a -9.6039 102a -1.1581 1.47
90a -8.7512 107a -0.3732 2.44
91a -8.5135 108a -0.1797 1.05
91a -8.5135 109a -0.0396 5.56
92a -8.4988 109a -0.0396 1.71
95a -7.3291 117a 0.9519 1.45
96a -6.8658 121a 1.3844 3.11
96a -6.8658 122a 1.4849 3.04

196 singlet∆E (eV): 7.69Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 104a -0.8067 2.28
87a -9.6602 107a -0.3732 11
90a -8.7512 107a -0.3732 35.64
91a -8.5135 109a -0.0396 14.55
92a -8.4988 111a 0.1848 1.72
95a -7.3291 117a 0.9519 2.71
96a -6.8658 121a 1.3844 4.53
99a -6.4292 127a 1.8964 1.33
100a -6.3614 129a 2.0592 2.19
100a -6.3614 130a 2.0930 3.24

197 singlet∆E (eV): 7.69Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 107a -0.3732 2.21
89a -8.9675 106a -0.5310 1.15
93a -7.7391 113a 0.4509 14.84
93a -7.7391 114a 0.5452 23.8
94a -7.4893 115a 0.6841 1.04
94a -7.4893 117a 0.9519 6.98
94a -7.4893 119a 1.1010 1.57
95a -7.3291 117a 0.9519 15.86
95a -7.3291 118a 1.0517 1.45
95a -7.3291 119a 1.1010 1.26

198 singlet∆E (eV): 7.70Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 101a -1.3470 3.18
87a -9.6602 104a -0.8067 6.27
87a -9.6602 107a -0.3732 33.55
90a -8.7512 107a -0.3732 2.6
91a -8.5135 109a -0.0396 18.79
92a -8.4988 107a -0.3732 1.69
92a -8.4988 109a -0.0396 1.8
99a -6.4292 126a 1.8207 2.86
99a -6.4292 127a 1.8964 7.49
99a -6.4292 129a 2.0592 2.78

199 singlet∆E (eV): 7.70Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.7391 113a 0.4509 1.97
93a -7.7391 114a 0.5452 2.35
94a -7.4893 113a 0.4509 1.74
94a -7.4893 115a 0.6841 1.17
95a -7.3291 116a 0.9416 1.41
95a -7.3291 118a 1.0517 9.99
96a -6.8658 121a 1.3844 1.24
96a -6.8658 122a 1.4849 21.76
96a -6.8658 123a 1.5983 2.18
99a -6.4292 127a 1.8964 4.04

200 singlet∆E (eV): 7.72Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6602 102a -1.1581 6.97
87a -9.6602 103a -1.0932 2.73
90a -8.7512 107a -0.3732 2.65
91a -8.5135 109a -0.0396 3.83
94a -7.4893 113a 0.4509 1.17
94a -7.4893 117a 0.9519 2.14
94a -7.4893 118a 1.0517 1.08
95a -7.3291 117a 0.9519 2.37
95a -7.3291 118a 1.0517 13.37
95a -7.3291 120a 1.1184 1.16

Final results

Total Energy -1929.33807214 Eh
Final Single Point Energy -1929.25074619
Nuclear Repulsion 2659.55728702 Eh

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