GENERAL INFO

Title: /Principal_dataset/3m 3m-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328604
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H18N6O2S2
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 2

Bond distances

Atom1 Atom2 Distance
S1 C15 1.610827
S2 C13 1.608958
N3 H30 1.007721
N3 H20 1.008638
N3 C16 1.333500
N4 C10 1.350108
N4 H29 1.021600
N4 H23 1.011326
O5 C19 1.308786
O5 H22 0.975914
O6 C9 1.309169
O6 H21 0.964792
C7 H24 1.099919
C7 C8 1.523963
C7 C18 1.518609
C7 C43 1.519614
C8 C10 1.400344
C8 C9 1.392569
C9 N11 1.339175
C10 N12 1.343359
N11 H28 1.014773
N11 C13 1.382561
N12 C13 1.389567
N12 H27 1.013239
N14 H26 1.012914
N14 C15 1.388453
N14 C16 1.346532
C15 N17 1.380634
C16 C18 1.410097
N17 H25 1.014029
N17 C19 1.343990
C18 C19 1.388755
C31 H38 1.085216
C31 C32 1.383748
C31 C33 1.398472
C32 C36 1.386254
C32 H39 1.083012
C33 C34 1.400993
C33 C37 1.447842
C34 C35 1.379378
C34 H42 1.084550
C35 H41 1.083244
C35 C36 1.392490
C36 H40 1.083465
C37 H44 1.091470
C37 C43 1.343548
C43 H45 1.086790

Total SCF energy

Value Units
Total Energy -1932.08641854 Eh
Nuclear Repulsion 2745.72707241 Eh
Electronic Energy -4677.81349095 Eh
One Electron Energy -8054.56029140 Eh
Two Electron Energy 3376.74680045 Eh
Potential Energy -3857.17764161 Eh
Kinetic Energy 1925.09122308 Eh
Virial Ratio 2.00363370

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 9.78043 -9.27690 0.50353
y -1.52394 0.68894 -0.83501
z 22.15254 -21.85071 0.30183
μ [Debye] 2.59447

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 -71.003874 0.00 0 0.0000
1 singlet -70.894684 2.97 23964 417.290 2.97E-03 -8.06E-02 1.09E-01 -1.49E-01 2.01E-01
2 singlet -70.880736 3.35 27026 370.024 2.12E-02 -1.45E-01 9.65E-03 -4.87E-01 5.08E-01
3 singlet -70.878485 3.41 27520 363.381 6.05E-04 8.55E-03 -2.42E-02 8.11E-02 8.51E-02
4 singlet -70.877832 3.43 27663 361.498 8.23E-05 -8.60E-03 -2.16E-02 2.08E-02 3.13E-02
5 singlet -70.876802 3.46 27889 358.568 6.44E-05 2.52E-02 -1.01E-02 4.46E-03 2.75E-02
6 singlet -70.876355 3.47 27987 357.311 7.31E-05 -2.43E-02 -3.95E-03 1.58E-02 2.93E-02
7 singlet -70.874030 3.53 28497 350.913 1.25E-04 -2.58E-02 -2.71E-02 -6.76E-03 3.80E-02
8 singlet -70.868557 3.68 29699 336.720 1.83E-02 -8.12E-02 -4.11E-01 -1.64E-01 4.50E-01
9 singlet -70.866132 3.75 30231 330.792 1.81E-02 3.74E-01 -1.54E-01 -1.82E-01 4.44E-01
10 singlet -70.865316 3.77 30410 328.843 2.03E-03 3.70E-03 -9.40E-02 1.14E-01 1.48E-01
11 singlet -70.864975 3.78 30485 328.037 1.05E-02 -2.35E-01 2.11E-01 -1.18E-01 3.37E-01
12 singlet -70.862973 3.83 30924 323.376 2.31E-04 4.53E-02 2.00E-02 4.60E-04 4.95E-02
13 singlet -70.857005 4.00 32234 310.236 4.14E-03 7.40E-02 1.12E-01 -1.55E-01 2.05E-01
14 singlet -70.855959 4.02 32464 308.041 1.31E-01 -3.30E-01 -9.54E-02 -1.10 1.15
15 singlet -70.852125 4.13 33305 300.259 2.05E-03 1.10E-01 3.28E-02 -8.37E-02 1.42E-01
16 singlet -70.848633 4.22 34071 293.505 1.88E-02 -3.79E-01 -1.63E-01 -1.06E-01 4.26E-01
17 singlet -70.848415 4.23 34119 293.093 1.97E-05 5.81E-03 -1.25E-02 -4.69E-04 1.37E-02
18 singlet -70.843388 4.37 35223 283.912 3.14E-01 6.61E-01 1.32E-01 1.57 1.71
19 singlet -70.842830 4.38 35345 282.928 3.71E-01 -5.04E-01 -1.80E-01 -1.78 1.86
20 singlet -70.839522 4.47 36071 277.234 4.96E-02 1.06E-01 9.53E-03 6.64E-01 6.72E-01
21 singlet -70.837720 4.52 36466 274.227 4.09E-04 -5.13E-02 3.21E-02 5.10E-03 6.07E-02
22 singlet -70.832719 4.66 37564 266.215 1.41E-01 -9.90E-01 2.82E-01 4.24E-01 1.11
23 singlet -70.827351 4.80 38742 258.119 2.55E-04 -2.12E-02 3.43E-02 2.33E-02 4.65E-02
24 singlet -70.824718 4.88 39320 254.325 2.44E-02 -1.31E-01 9.63E-02 4.22E-01 4.52E-01
25 singlet -70.824694 4.88 39325 254.292 6.78E-02 -4.86E-01 3.17E-02 -5.74E-01 7.53E-01
26 singlet -70.823971 4.90 39484 253.269 1.50E-01 -9.83E-01 2.93E-01 4.45E-01 1.11
27 singlet -70.820242 5.00 40302 248.127 3.91E-02 4.41E-01 -1.90E-01 -2.97E-01 5.65E-01
28 singlet -70.818661 5.04 40649 246.009 3.57E-04 -2.55E-02 -4.70E-02 -5.44E-03 5.38E-02
29 singlet -70.814636 5.15 41533 240.776 3.05E-01 1.20 -3.95E-01 -8.96E-01 1.55
30 singlet -70.810845 5.25 42365 236.047 5.14E-03 -1.64E-01 1.11E-01 -2.32E-02 1.99E-01
31 singlet -70.809883 5.28 42576 234.877 4.95E-04 6.05E-02 1.00E-02 8.14E-03 6.18E-02
32 singlet -70.809688 5.28 42619 234.640 3.91E-01 -1.50 4.80E-01 7.21E-01 1.73
33 singlet -70.806213 5.38 43381 230.516 2.41E-01 5.78E-01 -3.52E-01 1.17 1.35
34 singlet -70.803851 5.44 43900 227.794 1.29E-03 3.51E-02 -7.83E-02 -4.80E-02 9.84E-02
35 singlet -70.803559 5.45 43964 227.462 1.56E-02 -2.61E-01 1.80E-01 -1.27E-01 3.42E-01
36 singlet -70.802086 5.49 44287 225.801 7.91E-02 2.58E-02 -2.38E-01 7.28E-01 7.66E-01
37 singlet -70.799048 5.57 44954 222.452 1.00E-03 -8.51E-03 3.88E-03 -8.50E-02 8.56E-02
38 singlet -70.796042 5.66 45614 219.234 7.74E-04 6.38E-02 -2.18E-02 -3.21E-02 7.47E-02
39 singlet -70.795479 5.67 45737 218.642 1.16E-03 -7.67E-02 -3.71E-02 -3.31E-02 9.14E-02
40 singlet -70.794783 5.69 45890 217.914 2.30E-02 -3.27E-01 2.29E-01 -7.19E-02 4.06E-01
41 singlet -70.792248 5.76 46446 215.304 2.22E-02 -4.81E-02 -1.53E-01 3.62E-01 3.96E-01
42 singlet -70.789909 5.82 46960 212.950 5.47E-04 -3.11E-02 2.48E-02 -4.74E-02 6.19E-02
43 singlet -70.788799 5.85 47203 211.852 4.95E-02 -5.07E-01 5.40E-03 -2.96E-01 5.87E-01
44 singlet -70.788450 5.86 47280 211.508 2.02E-03 7.41E-02 5.92E-02 -7.11E-02 1.18E-01
45 singlet -70.788236 5.87 47327 211.299 8.21E-03 1.21E-01 -4.29E-02 2.01E-01 2.39E-01
46 singlet -70.785208 5.95 47992 208.372 1.47E-02 1.05E-01 -2.98E-01 -2.73E-02 3.18E-01
47 singlet -70.784715 5.96 48100 207.904 9.60E-03 -1.50E-01 -1.60E-01 -1.31E-01 2.56E-01
48 singlet -70.784334 5.97 48183 207.543 9.86E-02 -2.13E-02 -1.44E-01 -8.07E-01 8.20E-01
49 singlet -70.783373 6.00 48394 206.639 9.58E-02 -1.76E-01 7.70E-01 -1.63E-01 8.07E-01
50 singlet -70.782356 6.03 48617 205.690 1.89E-02 1.77E-01 3.09E-01 2.34E-02 3.57E-01
51 singlet -70.781389 6.05 48830 204.796 4.13E-02 -5.07E-01 2.69E-02 -1.42E-01 5.27E-01
52 singlet -70.779717 6.10 49197 203.268 7.68E-02 -3.90E-01 -5.41E-01 -2.60E-01 7.17E-01
53 singlet -70.779348 6.11 49278 202.934 2.91E-02 -2.68E-01 -3.48E-01 -2.91E-02 4.41E-01
54 singlet -70.778508 6.13 49462 202.178 2.88E-02 9.95E-02 2.93E-01 3.10E-01 4.38E-01
55 singlet -70.777978 6.15 49578 201.703 8.21E-03 1.91E-01 1.28E-01 3.65E-02 2.33E-01
56 singlet -70.776795 6.18 49838 200.652 1.19E-02 2.85E-02 -5.23E-02 2.74E-01 2.80E-01
57 singlet -70.776493 6.19 49904 200.386 5.40E-02 -1.19E-01 5.12E-01 -2.82E-01 5.97E-01
58 singlet -70.775791 6.21 50058 199.769 8.72E-03 9.57E-02 1.47E-01 -1.62E-01 2.39E-01
59 singlet -70.774654 6.24 50308 198.778 2.08E-02 -1.34E-01 -2.15E-01 2.68E-01 3.69E-01
60 singlet -70.774443 6.24 50354 198.596 2.24E-02 9.98E-02 -3.09E-01 -2.02E-01 3.83E-01
61 singlet -70.772874 6.29 50699 197.246 3.38E-03 3.60E-03 -8.91E-02 -1.18E-01 1.48E-01
62 singlet -70.772298 6.30 50825 196.756 6.21E-03 -6.55E-02 -1.00E-01 1.60E-01 2.00E-01
63 singlet -70.771323 6.33 51039 195.931 5.25E-02 1.61E-01 6.06E-03 5.59E-01 5.82E-01
64 singlet -70.770729 6.34 51169 195.432 1.77E-02 1.11E-01 2.08E-01 -2.41E-01 3.37E-01
65 singlet -70.769157 6.39 51514 194.123 6.11E-03 -1.28E-01 -1.31E-01 -7.15E-02 1.97E-01
66 singlet -70.768755 6.40 51602 193.791 1.20E-02 2.43E-01 1.08E-01 -7.66E-02 2.77E-01
67 singlet -70.767836 6.42 51804 193.037 1.23E-03 1.72E-02 6.42E-02 5.84E-02 8.86E-02
68 singlet -70.767650 6.43 51845 192.884 2.40E-02 5.08E-02 -3.85E-01 3.83E-02 3.90E-01
69 singlet -70.767114 6.44 51963 192.448 2.01E-02 -3.28E-01 -9.31E-02 -1.03E-01 3.56E-01
70 singlet -70.766882 6.45 52014 192.259 4.26E-02 3.14E-01 1.29E-01 -3.92E-01 5.19E-01
71 singlet -70.766415 6.46 52116 191.881 3.90E-02 -9.49E-02 2.93E-01 -3.89E-01 4.96E-01
72 singlet -70.765914 6.48 52226 191.478 5.49E-02 3.24E-01 8.17E-02 4.84E-01 5.88E-01
73 singlet -70.764646 6.51 52504 190.462 1.32E-01 3.60E-01 8.80E-02 8.32E-01 9.11E-01
74 singlet -70.763833 6.53 52683 189.817 6.37E-03 1.30E-01 1.41E-01 -5.17E-02 1.99E-01
75 singlet -70.762532 6.57 52968 188.794 7.38E-03 -4.58E-02 -9.56E-02 1.86E-01 2.14E-01
76 singlet -70.761238 6.60 53252 187.787 1.71E-02 1.18E-01 1.49E-01 2.63E-01 3.25E-01
77 singlet -70.760126 6.63 53496 186.931 3.16E-02 -1.56E-01 3.60E-01 2.01E-01 4.41E-01
78 singlet -70.759369 6.65 53663 186.352 9.20E-03 -7.54E-02 -1.25E-01 1.87E-01 2.37E-01
79 singlet -70.758302 6.68 53897 185.543 7.38E-03 7.35E-02 -5.80E-02 1.90E-01 2.12E-01
80 singlet -70.758219 6.68 53915 185.479 3.44E-02 -3.55E-01 1.32E-01 -2.57E-01 4.58E-01
81 singlet -70.757584 6.70 54054 185.001 8.78E-03 -5.36E-02 -3.32E-02 2.22E-01 2.31E-01
82 singlet -70.756937 6.72 54196 184.517 1.96E-03 -9.26E-02 -1.11E-03 -5.76E-02 1.09E-01
83 singlet -70.756735 6.72 54241 184.365 2.00E-02 1.45E-01 -6.12E-02 -3.11E-01 3.48E-01
84 singlet -70.756232 6.74 54351 183.992 8.54E-03 -1.20E-01 -1.67E-01 -9.53E-02 2.27E-01
85 singlet -70.755124 6.77 54594 183.172 4.46E-03 3.71E-02 1.46E-01 6.31E-02 1.64E-01
86 singlet -70.754793 6.78 54667 182.928 1.32E-03 -1.43E-02 -8.03E-02 -3.63E-02 8.93E-02
87 singlet -70.754037 6.80 54833 182.375 6.15E-03 3.02E-03 1.49E-01 1.20E-01 1.92E-01
88 singlet -70.753252 6.82 55005 181.803 1.86E-03 -1.58E-02 -8.68E-02 -5.81E-02 1.05E-01
89 singlet -70.752828 6.83 55098 181.496 9.00E-03 1.41E-01 -1.58E-01 9.22E-02 2.32E-01
90 singlet -70.752524 6.84 55165 181.277 3.33E-02 2.91E-01 -5.68E-02 -3.32E-01 4.46E-01
91 singlet -70.752113 6.85 55255 180.981 1.28E-02 1.07E-01 9.57E-02 -2.35E-01 2.76E-01
92 singlet -70.751269 6.87 55440 180.377 9.99E-03 -1.87E-01 -1.20E-01 -9.78E-02 2.43E-01
93 singlet -70.749709 6.92 55783 179.269 1.61E-02 8.58E-02 1.21E-01 2.69E-01 3.08E-01
94 singlet -70.748767 6.94 55989 178.608 4.84E-02 5.33E-01 1.62E-02 2.46E-02 5.33E-01
95 singlet -70.747923 6.96 56175 178.018 2.02E-02 3.15E-01 -1.21E-01 6.73E-02 3.44E-01
96 singlet -70.747671 6.97 56230 177.843 3.15E-03 -1.08E-02 1.35E-01 1.66E-03 1.35E-01
97 singlet -70.747203 6.98 56333 177.519 1.18E-02 -1.65E-01 1.01E-01 -1.77E-01 2.63E-01
98 singlet -70.746799 7.00 56421 177.240 4.97E-03 4.42E-02 -9.11E-02 1.36E-01 1.70E-01
99 singlet -70.746243 7.01 56543 176.857 2.53E-02 -3.54E-01 9.89E-02 -1.10E-01 3.84E-01
100 singlet -70.745506 7.03 56705 176.353 2.63E-02 -8.43E-02 -7.73E-02 3.73E-01 3.90E-01
101 singlet -70.745424 7.03 56723 176.297 4.46E-02 -4.40E-02 1.44E-02 -5.06E-01 5.08E-01
102 singlet -70.745114 7.04 56791 176.086 3.25E-02 -3.33E-01 -7.08E-02 2.69E-01 4.34E-01
103 singlet -70.744961 7.05 56825 175.981 3.58E-02 -3.21E-01 -1.51E-02 3.22E-01 4.55E-01
104 singlet -70.743787 7.08 57082 175.187 3.76E-02 3.89E-01 -2.00E-01 -1.57E-01 4.65E-01
105 singlet -70.742782 7.10 57303 174.513 3.34E-02 -4.12E-01 4.08E-02 -1.42E-01 4.38E-01
106 singlet -70.742577 7.11 57348 174.376 9.62E-02 1.33E-01 -1.53E-02 -7.31E-01 7.43E-01
107 singlet -70.741487 7.14 57587 173.652 3.94E-03 8.94E-02 -9.73E-02 -7.14E-02 1.50E-01
108 singlet -70.741411 7.14 57604 173.601 1.56E-02 1.68E-01 1.33E-01 -2.08E-01 2.99E-01
109 singlet -70.741233 7.15 57643 173.484 9.82E-03 -1.18E-01 4.32E-03 2.05E-01 2.36E-01
110 singlet -70.741038 7.15 57686 173.355 1.73E-02 7.52E-02 8.58E-02 2.93E-01 3.14E-01
111 singlet -70.740274 7.17 57853 172.853 4.25E-03 -7.11E-02 5.79E-02 1.25E-01 1.55E-01
112 singlet -70.740069 7.18 57898 172.718 8.93E-04 -3.73E-02 -4.76E-02 3.75E-02 7.12E-02
113 singlet -70.739547 7.19 58013 172.377 6.94E-03 -1.25E-02 -4.30E-02 -1.93E-01 1.98E-01
114 singlet -70.738116 7.23 58327 171.449 1.96E-02 1.71E-01 -1.77E-01 -2.23E-01 3.32E-01
115 singlet -70.737981 7.24 58357 171.362 2.84E-02 -1.29E-01 -5.96E-02 3.74E-01 4.00E-01
116 singlet -70.736946 7.26 58584 170.698 2.92E-02 -2.09E-01 1.52E-01 -3.12E-01 4.05E-01
117 singlet -70.736515 7.28 58678 170.422 8.05E-03 -1.22E-01 1.58E-01 -7.18E-02 2.12E-01
118 singlet -70.735893 7.29 58815 170.027 2.04E-02 1.31E-01 -5.67E-02 -3.06E-01 3.38E-01
119 singlet -70.735138 7.31 58980 169.549 1.59E-02 1.37E-02 -7.81E-02 2.87E-01 2.98E-01
120 singlet -70.734768 7.32 59062 169.316 5.12E-02 -1.66E-01 4.32E-01 -2.66E-01 5.34E-01
121 singlet -70.733424 7.36 59357 168.475 1.96E-02 -1.38E-01 6.77E-02 -2.92E-01 3.30E-01
122 singlet -70.733140 7.37 59419 168.298 5.99E-03 1.74E-01 5.15E-02 6.89E-03 1.82E-01
123 singlet -70.732700 7.38 59516 168.025 1.74E-03 1.82E-02 8.42E-02 -4.72E-02 9.83E-02
124 singlet -70.731674 7.41 59741 167.391 2.54E-02 -2.67E-01 -1.85E-01 -1.85E-01 3.74E-01
125 singlet -70.731514 7.41 59776 167.293 5.88E-03 3.14E-02 -9.01E-02 1.52E-01 1.79E-01
126 singlet -70.730935 7.43 59903 166.938 2.55E-03 1.28E-02 -3.67E-02 -1.11E-01 1.18E-01
127 singlet -70.730264 7.45 60050 166.529 2.42E-02 5.95E-02 3.54E-01 -5.86E-02 3.64E-01
128 singlet -70.729994 7.45 60110 166.365 7.88E-03 1.36E-01 -1.18E-01 1.01E-01 2.07E-01
129 singlet -70.729699 7.46 60174 166.186 6.66E-03 1.43E-01 1.21E-01 3.14E-02 1.90E-01
130 singlet -70.729621 7.46 60191 166.139 7.70E-02 1.35E-02 -6.40E-01 -1.06E-01 6.49E-01
131 singlet -70.729302 7.47 60261 165.946 2.76E-02 -9.91E-02 3.24E-01 1.89E-01 3.88E-01
132 singlet -70.729130 7.48 60299 165.842 2.10E-02 -9.79E-02 3.01E-01 1.21E-01 3.39E-01
133 singlet -70.728790 7.49 60374 165.636 5.74E-03 -1.27E-02 1.48E-01 9.61E-02 1.77E-01
134 singlet -70.727836 7.51 60583 165.064 6.31E-02 2.58E-01 -5.14E-01 -1.05E-01 5.85E-01
135 singlet -70.727352 7.52 60689 164.775 3.72E-02 3.45E-01 1.24E-01 2.59E-01 4.49E-01
136 singlet -70.726687 7.54 60835 164.380 9.40E-03 9.47E-02 9.87E-02 1.79E-01 2.25E-01
137 singlet -70.726135 7.56 60956 164.053 5.58E-03 -4.68E-02 -1.58E-01 -5.19E-02 1.73E-01
138 singlet -70.725778 7.57 61035 163.843 3.25E-02 2.84E-01 1.40E-01 -2.73E-01 4.18E-01
139 singlet -70.724951 7.59 61216 163.357 1.69E-01 -2.81E-01 3.56E-01 8.38E-01 9.53E-01
140 singlet -70.724847 7.59 61239 163.296 4.88E-02 -3.95E-01 3.24E-01 -3.09E-02 5.12E-01
141 singlet -70.724712 7.60 61269 163.217 1.23E-01 2.59E-01 5.51E-01 -5.38E-01 8.13E-01
142 singlet -70.724231 7.61 61374 162.936 4.30E-02 1.28E-01 2.64E-02 -4.62E-01 4.80E-01
143 singlet -70.723748 7.62 61480 162.656 1.35E-01 7.77E-01 2.54E-01 2.34E-01 8.51E-01
144 singlet -70.723334 7.63 61571 162.415 2.33E-02 1.19E-01 2.13E-01 2.55E-01 3.53E-01
145 singlet -70.722397 7.66 61777 161.874 1.89E-03 8.04E-02 4.86E-02 -3.55E-02 1.00E-01
146 singlet -70.721979 7.67 61869 161.634 3.31E-02 -3.97E-01 9.14E-02 9.90E-02 4.19E-01
147 singlet -70.720758 7.70 62137 160.937 4.10E-03 1.41E-01 -2.61E-02 3.06E-02 1.47E-01
148 singlet -70.719358 7.74 62444 160.146 2.00E-02 2.14E-01 1.02E-01 -2.21E-01 3.24E-01
149 singlet -70.719266 7.74 62464 160.094 7.49E-03 5.79E-03 1.14E-01 -1.62E-01 1.98E-01
150 singlet -70.718985 7.75 62526 159.936 8.42E-04 -2.76E-02 1.34E-02 -5.90E-02 6.66E-02
151 singlet -70.718590 7.76 62612 159.714 4.27E-02 1.86E-01 -1.78E-01 -3.97E-01 4.74E-01
152 singlet -70.718413 7.77 62651 159.615 1.52E-02 9.40E-02 -2.64E-01 -3.88E-02 2.83E-01
153 singlet -70.717795 7.78 62787 159.271 3.30E-03 9.24E-02 9.17E-02 -1.83E-02 1.31E-01
154 singlet -70.717446 7.79 62864 159.076 3.27E-02 -5.16E-02 1.59E-01 3.78E-01 4.14E-01
155 singlet -70.717344 7.80 62886 159.020 5.35E-03 2.50E-03 -1.35E-01 9.87E-02 1.67E-01
156 singlet -70.717133 7.80 62932 158.903 3.81E-02 -1.16E-02 -4.28E-01 1.25E-01 4.46E-01
157 singlet -70.716744 7.81 63018 158.688 1.64E-03 -4.86E-02 7.88E-02 -5.21E-03 9.28E-02
158 singlet -70.716416 7.82 63090 158.507 2.19E-02 2.98E-01 7.81E-02 -1.38E-01 3.38E-01
159 singlet -70.716142 7.83 63150 158.356 9.45E-03 2.62E-02 -7.59E-02 2.06E-01 2.21E-01
160 singlet -70.715716 7.84 63243 158.122 1.77E-02 5.17E-02 -1.31E-01 -2.68E-01 3.03E-01
161 singlet -70.715671 7.84 63253 158.097 4.71E-03 -9.94E-02 1.12E-01 4.56E-02 1.56E-01
162 singlet -70.715217 7.85 63353 157.848 1.43E-02 2.03E-01 1.67E-01 -7.22E-02 2.73E-01
163 singlet -70.715040 7.86 63391 157.752 8.78E-02 1.35E-01 3.00E-01 5.89E-01 6.75E-01
164 singlet -70.714673 7.87 63472 157.551 1.21E-02 2.35E-01 -3.57E-02 7.77E-02 2.50E-01
165 singlet -70.714212 7.88 63573 157.301 2.11E-02 2.07E-01 -2.45E-01 -8.08E-02 3.30E-01
166 singlet -70.713786 7.89 63667 157.069 1.41E-02 -1.98E-01 1.45E-01 -1.12E-01 2.70E-01
167 singlet -70.713334 7.91 63766 156.825 7.34E-04 2.66E-02 4.10E-02 3.72E-02 6.15E-02
168 singlet -70.712980 7.92 63844 156.634 8.40E-03 4.36E-02 1.96E-01 5.47E-02 2.08E-01
169 singlet -70.712744 7.92 63895 156.508 2.86E-02 2.84E-01 -2.21E-01 1.32E-01 3.84E-01
170 singlet -70.712307 7.93 63991 156.273 1.19E-02 -2.45E-01 3.37E-02 -7.38E-03 2.47E-01
171 singlet -70.711798 7.95 64103 156.000 1.78E-02 -2.56E-01 -4.99E-02 -1.53E-01 3.03E-01
172 singlet -70.711719 7.95 64120 155.958 5.10E-03 -3.26E-02 -1.56E-01 2.72E-02 1.61E-01
173 singlet -70.711283 7.96 64216 155.726 5.69E-03 -1.39E-01 -9.72E-02 1.99E-02 1.70E-01
174 singlet -70.711111 7.97 64254 155.634 2.38E-02 3.42E-01 -3.95E-02 5.84E-02 3.49E-01
175 singlet -70.710891 7.97 64302 155.517 3.13E-03 -8.21E-02 8.28E-02 -4.93E-02 1.26E-01
176 singlet -70.710763 7.98 64330 155.450 9.83E-03 -1.90E-01 5.44E-02 -1.05E-01 2.24E-01
177 singlet -70.710742 7.98 64335 155.439 9.01E-03 5.00E-03 1.11E-02 2.14E-01 2.14E-01
178 singlet -70.710119 7.99 64472 155.109 3.07E-02 -1.02E-01 -7.02E-02 -3.75E-01 3.95E-01
179 singlet -70.709883 8.00 64523 154.984 3.96E-03 2.17E-02 1.20E-01 -7.25E-02 1.42E-01
180 singlet -70.708655 8.03 64793 154.340 1.26E-02 -1.47E-01 -1.72E-02 2.05E-01 2.53E-01
181 singlet -70.707867 8.05 64966 153.929 7.08E-03 1.83E-01 3.78E-02 -2.85E-02 1.89E-01
182 singlet -70.707163 8.07 65120 153.563 1.61E-02 4.41E-02 -8.60E-02 2.68E-01 2.85E-01
183 singlet -70.706828 8.08 65194 153.391 5.89E-03 8.51E-03 8.87E-02 -1.47E-01 1.72E-01
184 singlet -70.706562 8.09 65252 153.253 3.25E-03 2.64E-02 1.14E-01 5.06E-02 1.28E-01
185 singlet -70.706258 8.10 65319 153.097 4.03E-03 2.58E-02 5.19E-02 -1.30E-01 1.42E-01
186 singlet -70.705845 8.11 65410 152.884 1.01E-03 -1.67E-02 -5.34E-03 6.94E-02 7.16E-02
187 singlet -70.705296 8.12 65530 152.603 2.02E-03 -3.53E-03 -1.00E-01 5.27E-03 1.00E-01
188 singlet -70.704907 8.14 65616 152.404 1.61E-02 -2.59E-01 1.03E-01 -5.39E-02 2.84E-01
189 singlet -70.704646 8.14 65673 152.272 4.14E-03 9.59E-02 6.47E-02 8.58E-02 1.44E-01
190 singlet -70.704401 8.15 65727 152.147 3.34E-02 2.49E-01 3.02E-01 1.18E-01 4.09E-01
191 singlet -70.704231 8.15 65764 152.061 1.22E-02 1.81E-01 -1.33E-01 -1.01E-01 2.47E-01
192 singlet -70.704118 8.16 65789 152.004 3.14E-02 -2.49E-03 -3.87E-01 -8.74E-02 3.96E-01
193 singlet -70.703757 8.17 65868 151.821 6.09E-03 -1.42E-01 1.00E-02 -9.98E-02 1.74E-01
194 singlet -70.703514 8.17 65921 151.698 7.41E-02 1.57E-01 5.87E-01 -1.16E-02 6.08E-01
195 singlet -70.703008 8.19 66032 151.443 7.20E-03 8.43E-02 9.44E-02 -1.40E-01 1.89E-01
196 singlet -70.702643 8.20 66112 151.259 6.98E-03 -1.49E-01 -2.44E-02 -1.08E-01 1.86E-01
197 singlet -70.702390 8.20 66168 151.132 4.62E-03 -9.86E-02 -1.08E-01 -3.86E-02 1.51E-01
198 singlet -70.702124 8.21 66226 150.999 2.02E-03 -4.74E-02 4.67E-02 -7.51E-02 1.00E-01
199 singlet -70.701708 8.22 66317 150.791 1.36E-02 2.58E-01 9.56E-03 -3.15E-02 2.60E-01
200 singlet -70.701343 8.23 66398 150.609 3.08E-02 3.65E-01 -1.39E-01 -7.00E-03 3.90E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.97Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -12.1393 104a -8.4689 98.75

2 singlet∆E (eV): 3.35Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -12.1393 105a -8.1502 97.94

3 singlet∆E (eV): 3.41Osc. strength : 6.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -12.4370 104a -8.4689 98.34

4 singlet∆E (eV): 3.43Osc. strength : 8.23E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 104a -8.4689 81.8
100a -12.8948 105a -8.1502 1.52
100a -12.8948 106a -7.8296 12.24
100a -12.8948 107a -7.5941 2.79

5 singlet∆E (eV): 3.46Osc. strength : 6.44E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 104a -8.4689 1.31
101a -12.7379 105a -8.1502 9.41
101a -12.7379 106a -7.8296 28.11
101a -12.7379 107a -7.5941 51.12
101a -12.7379 108a -7.3460 8.53

6 singlet∆E (eV): 3.47Osc. strength : 7.31E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 104a -8.4689 13.1
100a -12.8948 105a -8.1502 4.87
100a -12.8948 106a -7.8296 66.84
100a -12.8948 107a -7.5941 13.26

7 singlet∆E (eV): 3.53Osc. strength : 1.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 104a -8.4689 37.3
101a -12.7379 105a -8.1502 52.29
101a -12.7379 106a -7.8296 1.63
101a -12.7379 107a -7.5941 8.27

8 singlet∆E (eV): 3.68Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 104a -8.4689 42.53
98a -13.2279 105a -8.1502 3.74
99a -12.9926 104a -8.4689 50.01

9 singlet∆E (eV): 3.75Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 104a -8.4689 1.76
103a -12.1393 106a -7.8296 95.74

10 singlet∆E (eV): 3.77Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 104a -8.4689 2.88
99a -12.9926 104a -8.4689 1.4
99a -12.9926 105a -8.1502 5.04
102a -12.4370 105a -8.1502 89.52

11 singlet∆E (eV): 3.78Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 104a -8.4689 25.43
98a -13.2279 105a -8.1502 1.95
99a -12.9926 104a -8.4689 13.89
99a -12.9926 105a -8.1502 44.66
102a -12.4370 105a -8.1502 9.64
103a -12.1393 106a -7.8296 1.96

12 singlet∆E (eV): 3.83Osc. strength : 2.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 104a -8.4689 61.23
101a -12.7379 105a -8.1502 37.44
101a -12.7379 107a -7.5941 1.02

13 singlet∆E (eV): 4.00Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 104a -8.4689 22.78
98a -13.2279 105a -8.1502 4.59
99a -12.9926 104a -8.4689 32.54
99a -12.9926 105a -8.1502 38.42

14 singlet∆E (eV): 4.02Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -12.1393 107a -7.5941 96.05
103a -12.1393 108a -7.3460 1.78

15 singlet∆E (eV): 4.13Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -12.4370 106a -7.8296 93.7
102a -12.4370 108a -7.3460 3.82

16 singlet∆E (eV): 4.22Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -12.4370 106a -7.8296 5.31
102a -12.4370 107a -7.5941 41.05
102a -12.4370 108a -7.3460 40.27
103a -12.1393 108a -7.3460 7.5
103a -12.1393 114a -5.2910 2.75

17 singlet∆E (eV): 4.23Osc. strength : 1.97E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 104a -8.4689 3.97
100a -12.8948 105a -8.1502 93.14
100a -12.8948 106a -7.8296 2.41

18 singlet∆E (eV): 4.37Osc. strength : 3.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 104a -8.4689 1.49
98a -13.2279 105a -8.1502 48.61
99a -12.9926 105a -8.1502 3.71
102a -12.4370 107a -7.5941 4.21
103a -12.1393 108a -7.3460 35.9

19 singlet∆E (eV): 4.38Osc. strength : 3.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 104a -8.4689 1.12
98a -13.2279 105a -8.1502 38.86
98a -13.2279 106a -7.8296 1.92
99a -12.9926 105a -8.1502 3.65
102a -12.4370 107a -7.5941 6.19
103a -12.1393 108a -7.3460 41.54

20 singlet∆E (eV): 4.47Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -12.4370 107a -7.5941 46.39
102a -12.4370 108a -7.3460 47.63
103a -12.1393 108a -7.3460 2.65
103a -12.1393 114a -5.2910 1.08

21 singlet∆E (eV): 4.52Osc. strength : 4.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 106a -7.8296 69.18
101a -12.7379 107a -7.5941 28.82
101a -12.7379 108a -7.3460 1.34

22 singlet∆E (eV): 4.66Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 106a -7.8296 2.68
98a -13.2279 107a -7.5941 1.18
99a -12.9926 106a -7.8296 87.69
99a -12.9926 107a -7.5941 5.12

23 singlet∆E (eV): 4.80Osc. strength : 2.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 106a -7.8296 16.22
100a -12.8948 107a -7.5941 82.76

24 singlet∆E (eV): 4.88Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.9926 107a -7.5941 3.93
101a -12.7379 107a -7.5941 7.21
101a -12.7379 108a -7.3460 66.1
103a -12.1393 109a -6.5912 19.77

25 singlet∆E (eV): 4.88Osc. strength : 6.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 106a -7.8296 4.75
99a -12.9926 107a -7.5941 1.38
101a -12.7379 107a -7.5941 1.53
101a -12.7379 108a -7.3460 14.46
103a -12.1393 109a -6.5912 72.31

26 singlet∆E (eV): 4.90Osc. strength : 1.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 106a -7.8296 19.69
98a -13.2279 107a -7.5941 7.71
99a -12.9926 106a -7.8296 2.35
99a -12.9926 107a -7.5941 38.99
99a -12.9926 108a -7.3460 17.32
101a -12.7379 108a -7.3460 8.51
103a -12.1393 109a -6.5912 2.03

27 singlet∆E (eV): 5.00Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 106a -7.8296 15.61
98a -13.2279 107a -7.5941 20.35
99a -12.9926 108a -7.3460 57.62
100a -12.8948 108a -7.3460 1.97

28 singlet∆E (eV): 5.04Osc. strength : 3.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.9926 108a -7.3460 1.41
100a -12.8948 108a -7.3460 96.47

29 singlet∆E (eV): 5.15Osc. strength : 3.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 106a -7.8296 2.38
98a -13.2279 107a -7.5941 28.83
98a -13.2279 108a -7.3460 44.53
99a -12.9926 106a -7.8296 2.39
99a -12.9926 107a -7.5941 7.77
99a -12.9926 108a -7.3460 8.81

30 singlet∆E (eV): 5.25Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.5071 104a -8.4689 95.18

31 singlet∆E (eV): 5.28Osc. strength : 4.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -12.4370 109a -6.5912 95.54
103a -12.1393 114a -5.2910 1.27

32 singlet∆E (eV): 5.28Osc. strength : 3.91E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 106a -7.8296 3.94
98a -13.2279 107a -7.5941 33.88
98a -13.2279 108a -7.3460 48.56
99a -12.9926 106a -7.8296 1.72
99a -12.9926 108a -7.3460 1.61

33 singlet∆E (eV): 5.38Osc. strength : 2.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 106a -7.8296 30.32
98a -13.2279 107a -7.5941 1.39
98a -13.2279 108a -7.3460 1.75
99a -12.9926 107a -7.5941 23.46
99a -12.9926 108a -7.3460 5.42
100a -12.8948 109a -6.5912 1.5
101a -12.7379 109a -6.5912 8.13
103a -12.1393 108a -7.3460 1.18
103a -12.1393 110a -6.0059 11.52

34 singlet∆E (eV): 5.44Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -14.7268 104a -8.4689 25.04
96a -14.6661 104a -8.4689 60.7
103a -12.1393 110a -6.0059 6.72

35 singlet∆E (eV): 5.45Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -14.7268 104a -8.4689 1.63
96a -14.6661 104a -8.4689 5.06
98a -13.2279 106a -7.8296 1.79
99a -12.9926 107a -7.5941 1.17
101a -12.7379 109a -6.5912 11.9
103a -12.1393 110a -6.0059 70.03
103a -12.1393 111a -5.7056 2.19

36 singlet∆E (eV): 5.49Osc. strength : 7.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -14.6661 104a -8.4689 1.39
98a -13.2279 106a -7.8296 3.54
99a -12.9926 107a -7.5941 5.55
99a -12.9926 108a -7.3460 1.48
101a -12.7379 109a -6.5912 74.1
101a -12.7379 112a -5.5316 1.56
103a -12.1393 110a -6.0059 4.34

37 singlet∆E (eV): 5.57Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.9926 109a -6.5912 92.73
100a -12.8948 109a -6.5912 1.21

38 singlet∆E (eV): 5.66Osc. strength : 7.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -14.7268 104a -8.4689 3.81
96a -14.6661 104a -8.4689 1.96
97a -14.5071 105a -8.1502 90.77

39 singlet∆E (eV): 5.67Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -14.7268 104a -8.4689 63.78
96a -14.6661 104a -8.4689 26.59
97a -14.5071 105a -8.1502 5.8
100a -12.8948 109a -6.5912 1.36

40 singlet∆E (eV): 5.69Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 109a -6.5912 84.86
100a -12.8948 110a -6.0059 6.27
100a -12.8948 111a -5.7056 1.43

41 singlet∆E (eV): 5.76Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 109a -6.5912 2.77
103a -12.1393 110a -6.0059 3.78
103a -12.1393 111a -5.7056 75.22
103a -12.1393 113a -5.4227 8.72
103a -12.1393 116a -4.9940 1.57

42 singlet∆E (eV): 5.82Osc. strength : 5.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -12.4370 110a -6.0059 93.58
102a -12.4370 111a -5.7056 1.37

43 singlet∆E (eV): 5.85Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 14.65
93a -15.0510 105a -8.1502 4.16
94a -14.9660 104a -8.4689 14.77
95a -14.7268 105a -8.1502 1.58
96a -14.6661 105a -8.1502 13.87
98a -13.2279 109a -6.5912 38.38
100a -12.8948 110a -6.0059 1.36

44 singlet∆E (eV): 5.86Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 2.17
94a -14.9660 104a -8.4689 2.67
96a -14.6661 105a -8.1502 1.84
98a -13.2279 109a -6.5912 14.25
103a -12.1393 112a -5.5316 68.07
103a -12.1393 115a -5.1801 1.56
103a -12.1393 116a -4.9940 1.2

45 singlet∆E (eV): 5.87Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 4.42
93a -15.0510 105a -8.1502 3.09
94a -14.9660 104a -8.4689 7.79
95a -14.7268 105a -8.1502 1.99
96a -14.6661 105a -8.1502 12.84
98a -13.2279 109a -6.5912 34.49
99a -12.9926 109a -6.5912 1.11
103a -12.1393 111a -5.7056 1.76
103a -12.1393 112a -5.5316 22.04

46 singlet∆E (eV): 5.95Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 9.95
94a -14.9660 104a -8.4689 57.39
95a -14.7268 105a -8.1502 3
95a -14.7268 108a -7.3460 4.08
96a -14.6661 105a -8.1502 16.93
96a -14.6661 107a -7.5941 1.25
96a -14.6661 108a -7.3460 1.4

47 singlet∆E (eV): 5.96Osc. strength : 9.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 18.28
94a -14.9660 104a -8.4689 8.78
95a -14.7268 105a -8.1502 26.12
95a -14.7268 107a -7.5941 2.82
95a -14.7268 108a -7.3460 8.57
96a -14.6661 105a -8.1502 12.21
96a -14.6661 107a -7.5941 2.76
96a -14.6661 108a -7.3460 10.57
97a -14.5071 106a -7.8296 1.76
100a -12.8948 110a -6.0059 1.46

48 singlet∆E (eV): 5.97Osc. strength : 9.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 1.14
100a -12.8948 110a -6.0059 1.55
102a -12.4370 108a -7.3460 2.56
102a -12.4370 109a -6.5912 1.99
102a -12.4370 111a -5.7056 3.76
102a -12.4370 112a -5.5316 3.07
102a -12.4370 117a -4.8924 8.88
102a -12.4370 119a -4.5919 1.91
102a -12.4370 122a -4.3677 5.73
103a -12.1393 111a -5.7056 5.6

49 singlet∆E (eV): 6.00Osc. strength : 9.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 106a -7.8296 1.48
92a -15.9451 107a -7.5941 3.13
93a -15.0510 104a -8.4689 10.97
93a -15.0510 105a -8.1502 6.83
94a -14.9660 105a -8.1502 2.21
95a -14.7268 105a -8.1502 29.39
95a -14.7268 106a -7.8296 1.01
95a -14.7268 107a -7.5941 2.55
96a -14.6661 105a -8.1502 13.15
96a -14.6661 108a -7.3460 1.31

50 singlet∆E (eV): 6.03Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 1.61
93a -15.0510 105a -8.1502 16.62
94a -14.9660 105a -8.1502 5.55
96a -14.6661 105a -8.1502 1.75
97a -14.5071 106a -7.8296 32.45
100a -12.8948 109a -6.5912 1.62
100a -12.8948 110a -6.0059 28.12
100a -12.8948 113a -5.4227 1.88

51 singlet∆E (eV): 6.05Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 106a -7.8296 1.16
97a -14.5071 106a -7.8296 47.15
100a -12.8948 109a -6.5912 3.07
100a -12.8948 110a -6.0059 32.19
100a -12.8948 113a -5.4227 2.54
100a -12.8948 116a -4.9940 1.05
103a -12.1393 113a -5.4227 1.32
103a -12.1393 114a -5.2910 1.92

52 singlet∆E (eV): 6.10Osc. strength : 7.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 106a -7.8296 1.08
93a -15.0510 104a -8.4689 8.52
93a -15.0510 105a -8.1502 15.47
94a -14.9660 105a -8.1502 8.15
95a -14.7268 108a -7.3460 2.79
96a -14.6661 105a -8.1502 2.06
96a -14.6661 106a -7.8296 2.11
96a -14.6661 107a -7.5941 1.12
96a -14.6661 108a -7.3460 1.93
100a -12.8948 110a -6.0059 6.36

53 singlet∆E (eV): 6.11Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 6.32
93a -15.0510 105a -8.1502 5.98
94a -14.9660 105a -8.1502 4.3
95a -14.7268 105a -8.1502 2.61
95a -14.7268 107a -7.5941 1.4
95a -14.7268 108a -7.3460 4.95
96a -14.6661 105a -8.1502 4.84
96a -14.6661 106a -7.8296 1.88
96a -14.6661 107a -7.5941 1.85
96a -14.6661 108a -7.3460 3.72

54 singlet∆E (eV): 6.13Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 3.39
93a -15.0510 105a -8.1502 8.94
94a -14.9660 105a -8.1502 7.9
94a -14.9660 108a -7.3460 1.07
95a -14.7268 105a -8.1502 8.27
95a -14.7268 106a -7.8296 5.81
95a -14.7268 108a -7.3460 1.66
96a -14.6661 105a -8.1502 5.1
96a -14.6661 106a -7.8296 22.45
96a -14.6661 107a -7.5941 8.27

55 singlet∆E (eV): 6.15Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 105a -8.1502 2.08
94a -14.9660 105a -8.1502 1.01
95a -14.7268 105a -8.1502 14.73
95a -14.7268 106a -7.8296 13.43
95a -14.7268 107a -7.5941 6.64
95a -14.7268 108a -7.3460 10.09
96a -14.6661 105a -8.1502 2.64
96a -14.6661 106a -7.8296 15.7
96a -14.6661 108a -7.3460 6.43
101a -12.7379 110a -6.0059 2.03

56 singlet∆E (eV): 6.18Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 110a -6.0059 1.45
99a -12.9926 110a -6.0059 1.36
101a -12.7379 111a -5.7056 2.54
102a -12.4370 110a -6.0059 1.08
102a -12.4370 111a -5.7056 73.82
102a -12.4370 113a -5.4227 4.65
102a -12.4370 115a -5.1801 1.25
102a -12.4370 116a -4.9940 1.95
102a -12.4370 117a -4.8924 1.01
103a -12.1393 114a -5.2910 2.78

57 singlet∆E (eV): 6.19Osc. strength : 5.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -14.7268 105a -8.1502 1.89
95a -14.7268 106a -7.8296 6.31
96a -14.6661 106a -7.8296 14.69
98a -13.2279 110a -6.0059 1.13
99a -12.9926 110a -6.0059 1.17
101a -12.7379 109a -6.5912 1.62
101a -12.7379 111a -5.7056 47.31
101a -12.7379 112a -5.5316 5.42
101a -12.7379 113a -5.4227 7.41
101a -12.7379 115a -5.1801 1.84

58 singlet∆E (eV): 6.21Osc. strength : 8.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 109a -6.5912 2.21
98a -13.2279 110a -6.0059 36.9
98a -13.2279 113a -5.4227 2.53
99a -12.9926 110a -6.0059 40.9
102a -12.4370 111a -5.7056 2.29
103a -12.1393 113a -5.4227 1.54
103a -12.1393 114a -5.2910 2.21
103a -12.1393 115a -5.1801 1.9

59 singlet∆E (eV): 6.24Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 105a -8.1502 10.82
93a -15.0510 108a -7.3460 1.1
94a -14.9660 105a -8.1502 16.55
94a -14.9660 107a -7.5941 4.18
94a -14.9660 108a -7.3460 11.16
95a -14.7268 108a -7.3460 6
96a -14.6661 108a -7.3460 4.21
101a -12.7379 110a -6.0059 36.71
101a -12.7379 113a -5.4227 1.04

60 singlet∆E (eV): 6.24Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 104a -8.4689 1.01
93a -15.0510 105a -8.1502 7.76
94a -14.9660 105a -8.1502 9.45
94a -14.9660 107a -7.5941 2.37
94a -14.9660 108a -7.3460 7.05
95a -14.7268 107a -7.5941 1.01
95a -14.7268 108a -7.3460 2.47
96a -14.6661 106a -7.8296 2.65
96a -14.6661 107a -7.5941 1.1
96a -14.6661 108a -7.3460 1.9

61 singlet∆E (eV): 6.29Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.5071 107a -7.5941 1.52
99a -12.9926 111a -5.7056 1.82
102a -12.4370 112a -5.5316 2.98
102a -12.4370 114a -5.2910 1.4
103a -12.1393 111a -5.7056 1.25
103a -12.1393 112a -5.5316 2.26
103a -12.1393 113a -5.4227 2.29
103a -12.1393 114a -5.2910 1.86
103a -12.1393 115a -5.1801 72.64
103a -12.1393 116a -4.9940 1.86

62 singlet∆E (eV): 6.30Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -12.4370 112a -5.5316 85.37
102a -12.4370 115a -5.1801 3.3
102a -12.4370 116a -4.9940 1.17
102a -12.4370 119a -4.5919 1.5
103a -12.1393 114a -5.2910 2.76
103a -12.1393 115a -5.1801 2.69

63 singlet∆E (eV): 6.33Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.5071 107a -7.5941 84.95
102a -12.4370 114a -5.2910 1.43
103a -12.1393 115a -5.1801 1.05
103a -12.1393 117a -4.8924 2.71

64 singlet∆E (eV): 6.34Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 105a -8.1502 6.81
94a -14.9660 105a -8.1502 20.88
94a -14.9660 108a -7.3460 2.94
95a -14.7268 105a -8.1502 1.44
95a -14.7268 107a -7.5941 15.49
95a -14.7268 108a -7.3460 5.24
96a -14.6661 106a -7.8296 7.25
96a -14.6661 107a -7.5941 26.86
96a -14.6661 108a -7.3460 3.8
101a -12.7379 112a -5.5316 1.23

65 singlet∆E (eV): 6.39Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 106a -7.8296 1.5
94a -14.9660 105a -8.1502 2.62
94a -14.9660 106a -7.8296 1.05
94a -14.9660 108a -7.3460 1.47
95a -14.7268 106a -7.8296 3.63
96a -14.6661 106a -7.8296 4.52
98a -13.2279 111a -5.7056 2.86
99a -12.9926 110a -6.0059 2.73
99a -12.9926 111a -5.7056 51.02
99a -12.9926 112a -5.5316 3.41

66 singlet∆E (eV): 6.40Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 106a -7.8296 9.2
94a -14.9660 105a -8.1502 1.83
94a -14.9660 106a -7.8296 4.02
95a -14.7268 106a -7.8296 46.22
95a -14.7268 107a -7.5941 1.79
96a -14.6661 106a -7.8296 15.47
99a -12.9926 110a -6.0059 1.09
99a -12.9926 111a -5.7056 8.51
99a -12.9926 112a -5.5316 1.44
103a -12.1393 116a -4.9940 1.01

67 singlet∆E (eV): 6.42Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 110a -6.0059 35.61
99a -12.9926 110a -6.0059 36.68
99a -12.9926 111a -5.7056 1.82
99a -12.9926 113a -5.4227 11.32
99a -12.9926 114a -5.2910 2.17
101a -12.7379 112a -5.5316 3.37

68 singlet∆E (eV): 6.43Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 105a -8.1502 1.01
93a -15.0510 106a -7.8296 1.27
94a -14.9660 105a -8.1502 4.86
94a -14.9660 106a -7.8296 1.05
94a -14.9660 107a -7.5941 1.14
94a -14.9660 108a -7.3460 2.32
95a -14.7268 106a -7.8296 5.55
95a -14.7268 107a -7.5941 1.93
96a -14.6661 107a -7.5941 2.54
96a -14.6661 108a -7.3460 2.39

69 singlet∆E (eV): 6.44Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 106a -7.8296 15.11
94a -14.9660 106a -7.8296 5.29
95a -14.7268 106a -7.8296 5.97
96a -14.6661 106a -7.8296 2.03
97a -14.5071 107a -7.5941 1.02
97a -14.5071 108a -7.3460 10.92
98a -13.2279 110a -6.0059 1.82
101a -12.7379 111a -5.7056 2.04
101a -12.7379 112a -5.5316 6.68
103a -12.1393 116a -4.9940 33.81

70 singlet∆E (eV): 6.45Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 106a -7.8296 19.65
94a -14.9660 106a -7.8296 8.61
94a -14.9660 108a -7.3460 1.43
95a -14.7268 106a -7.8296 5.74
95a -14.7268 107a -7.5941 1.14
96a -14.6661 106a -7.8296 3.14
97a -14.5071 108a -7.3460 8.53
99a -12.9926 111a -5.7056 4.47
101a -12.7379 111a -5.7056 1.43
101a -12.7379 112a -5.5316 3.23

71 singlet∆E (eV): 6.46Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 105a -8.1502 2.18
93a -15.0510 106a -7.8296 13.8
93a -15.0510 107a -7.5941 1.48
93a -15.0510 108a -7.3460 2.84
94a -14.9660 105a -8.1502 8.41
94a -14.9660 107a -7.5941 8.17
94a -14.9660 108a -7.3460 10.8
95a -14.7268 107a -7.5941 7.76
96a -14.6661 107a -7.5941 18.13
96a -14.6661 108a -7.3460 2.42

72 singlet∆E (eV): 6.48Osc. strength : 5.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.5071 108a -7.3460 3.58
102a -12.4370 111a -5.7056 4.88
102a -12.4370 113a -5.4227 68.1
102a -12.4370 115a -5.1801 1.05
103a -12.1393 115a -5.1801 1.67
103a -12.1393 116a -4.9940 3.72
103a -12.1393 117a -4.8924 9.53

73 singlet∆E (eV): 6.51Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.5071 108a -7.3460 47.78
102a -12.4370 113a -5.4227 4.2
102a -12.4370 114a -5.2910 16.97
103a -12.1393 116a -4.9940 15.73
103a -12.1393 117a -4.8924 1.34

74 singlet∆E (eV): 6.53Osc. strength : 6.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.5071 107a -7.5941 1.06
97a -14.5071 108a -7.3460 1.67
102a -12.4370 113a -5.4227 5.45
102a -12.4370 114a -5.2910 23.68
103a -12.1393 114a -5.2910 1.24
103a -12.1393 115a -5.1801 1.86
103a -12.1393 116a -4.9940 1.99
103a -12.1393 117a -4.8924 51.05
103a -12.1393 119a -4.5919 1.92

75 singlet∆E (eV): 6.57Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 108a -7.3460 3.61
94a -14.9660 106a -7.8296 1.15
94a -14.9660 107a -7.5941 5.32
94a -14.9660 108a -7.3460 16.88
95a -14.7268 108a -7.3460 20.79
96a -14.6661 107a -7.5941 3.43
96a -14.6661 108a -7.3460 35.94
97a -14.5071 108a -7.3460 1.02
99a -12.9926 112a -5.5316 3

76 singlet∆E (eV): 6.60Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 104a -8.4689 2.99
96a -14.6661 108a -7.3460 1.26
98a -13.2279 112a -5.5316 2.3
99a -12.9926 111a -5.7056 8.86
99a -12.9926 112a -5.5316 64.57
99a -12.9926 113a -5.4227 1.83
101a -12.7379 113a -5.4227 1.75
103a -12.1393 118a -4.6685 1.01

77 singlet∆E (eV): 6.63Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 107a -7.5941 1.07
100a -12.8948 110a -6.0059 8.15
100a -12.8948 111a -5.7056 55.66
100a -12.8948 113a -5.4227 15.35
100a -12.8948 115a -5.1801 6.34
100a -12.8948 116a -4.9940 5.72

78 singlet∆E (eV): 6.65Osc. strength : 9.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.9926 112a -5.5316 1.34
101a -12.7379 110a -6.0059 4.05
101a -12.7379 111a -5.7056 6.65
101a -12.7379 112a -5.5316 12.52
101a -12.7379 113a -5.4227 53.83
101a -12.7379 114a -5.2910 10.16
101a -12.7379 116a -4.9940 4.84

79 singlet∆E (eV): 6.68Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 106a -7.8296 17.63
93a -15.0510 107a -7.5941 8.38
93a -15.0510 108a -7.3460 2.53
94a -14.9660 106a -7.8296 56.34
94a -14.9660 107a -7.5941 8.02
94a -14.9660 108a -7.3460 2.26
95a -14.7268 107a -7.5941 1.39

80 singlet∆E (eV): 6.68Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 106a -7.8296 3.72
93a -15.0510 107a -7.5941 42.44
93a -15.0510 108a -7.3460 7.67
94a -14.9660 106a -7.8296 12.65
94a -14.9660 107a -7.5941 4.87
95a -14.7268 107a -7.5941 9.75
95a -14.7268 108a -7.3460 3.32
96a -14.6661 107a -7.5941 1.96
102a -12.4370 115a -5.1801 2.65

81 singlet∆E (eV): 6.70Osc. strength : 8.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 107a -7.5941 1.26
95a -14.7268 107a -7.5941 1.5
102a -12.4370 111a -5.7056 1.03
102a -12.4370 112a -5.5316 2.72
102a -12.4370 113a -5.4227 1.53
102a -12.4370 114a -5.2910 2.31
102a -12.4370 115a -5.1801 76.86
102a -12.4370 117a -4.8924 1.11
102a -12.4370 121a -4.4228 1.48
103a -12.1393 117a -4.8924 1.59

82 singlet∆E (eV): 6.72Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 104a -8.4689 2.49
93a -15.0510 107a -7.5941 10.23
93a -15.0510 108a -7.3460 5.08
94a -14.9660 107a -7.5941 1.24
95a -14.7268 107a -7.5941 35.17
95a -14.7268 108a -7.3460 16.75
96a -14.6661 107a -7.5941 19.24
96a -14.6661 108a -7.3460 4.93

83 singlet∆E (eV): 6.72Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 104a -8.4689 84.96
95a -14.7268 107a -7.5941 1.01
99a -12.9926 112a -5.5316 3.87
99a -12.9926 113a -5.4227 1.59

84 singlet∆E (eV): 6.74Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 110a -6.0059 1.93
98a -13.2279 111a -5.7056 1.88
99a -12.9926 110a -6.0059 1.17
99a -12.9926 111a -5.7056 1.1
99a -12.9926 112a -5.5316 3.11
99a -12.9926 113a -5.4227 4.47
102a -12.4370 114a -5.2910 2.71
102a -12.4370 115a -5.1801 2.3
103a -12.1393 118a -4.6685 55.2
103a -12.1393 120a -4.5624 6.49

85 singlet∆E (eV): 6.77Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 110a -6.0059 2.26
100a -12.8948 111a -5.7056 12.65
100a -12.8948 112a -5.5316 16.46
100a -12.8948 113a -5.4227 35.29
100a -12.8948 114a -5.2910 7.92
100a -12.8948 115a -5.1801 14.67
100a -12.8948 116a -4.9940 4.89
100a -12.8948 117a -4.8924 1.11

86 singlet∆E (eV): 6.78Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 104a -8.4689 2.55
93a -15.0510 107a -7.5941 1.07
98a -13.2279 110a -6.0059 7.51
98a -13.2279 111a -5.7056 10.34
98a -13.2279 113a -5.4227 1.19
98a -13.2279 116a -4.9940 2.86
99a -12.9926 110a -6.0059 1.62
99a -12.9926 111a -5.7056 6.28
99a -12.9926 112a -5.5316 2.87
99a -12.9926 113a -5.4227 30.33

87 singlet∆E (eV): 6.80Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.5071 108a -7.3460 1.34
98a -13.2279 111a -5.7056 1.75
99a -12.9926 113a -5.4227 1.71
102a -12.4370 114a -5.2910 4.73
102a -12.4370 115a -5.1801 1.76
103a -12.1393 117a -4.8924 10.61
103a -12.1393 118a -4.6685 2.07
103a -12.1393 119a -4.5919 30.73
103a -12.1393 120a -4.5624 29.04
103a -12.1393 122a -4.3677 4.25

88 singlet∆E (eV): 6.82Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 111a -5.7056 1.26
100a -12.8948 112a -5.5316 76.97
100a -12.8948 113a -5.4227 6.64
100a -12.8948 114a -5.2910 3.44
100a -12.8948 115a -5.1801 3.9
100a -12.8948 116a -4.9940 1.02
100a -12.8948 117a -4.8924 2.55
100a -12.8948 118a -4.6685 1.41

89 singlet∆E (eV): 6.83Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.1389 104a -8.4689 1.46
93a -15.0510 106a -7.8296 1.32
93a -15.0510 107a -7.5941 3.84
93a -15.0510 108a -7.3460 29.64
94a -14.9660 107a -7.5941 4.27
94a -14.9660 108a -7.3460 7.99
98a -13.2279 111a -5.7056 3.28
99a -12.9926 113a -5.4227 3.21
102a -12.4370 116a -4.9940 31.38

90 singlet∆E (eV): 6.84Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 106a -7.8296 1
93a -15.0510 107a -7.5941 3.05
93a -15.0510 108a -7.3460 23.01
94a -14.9660 107a -7.5941 3.9
94a -14.9660 108a -7.3460 6.99
102a -12.4370 116a -4.9940 49.86
103a -12.1393 119a -4.5919 1.01

91 singlet∆E (eV): 6.85Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 105a -8.1502 1.58
93a -15.0510 108a -7.3460 3.18
94a -14.9660 108a -7.3460 1.03
98a -13.2279 111a -5.7056 38.56
98a -13.2279 113a -5.4227 11.47
98a -13.2279 115a -5.1801 5.28
99a -12.9926 110a -6.0059 2.68
99a -12.9926 113a -5.4227 7.81
99a -12.9926 114a -5.2910 4.8
99a -12.9926 115a -5.1801 2.06

92 singlet∆E (eV): 6.87Osc. strength : 9.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 111a -5.7056 22.37
100a -12.8948 113a -5.4227 3.08
100a -12.8948 114a -5.2910 3.23
100a -12.8948 115a -5.1801 54.64
100a -12.8948 116a -4.9940 10.88
100a -12.8948 121a -4.4228 1.4

93 singlet∆E (eV): 6.92Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.1389 104a -8.4689 3.44
93a -15.0510 108a -7.3460 1.15
97a -14.5071 109a -6.5912 1.24
98a -13.2279 111a -5.7056 1.76
98a -13.2279 112a -5.5316 4.98
98a -13.2279 113a -5.4227 13.24
98a -13.2279 114a -5.2910 2.92
98a -13.2279 115a -5.1801 5.12
98a -13.2279 116a -4.9940 1.18
99a -12.9926 115a -5.1801 5.44

94 singlet∆E (eV): 6.94Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 104a -8.4689 2.82
91a -16.1389 104a -8.4689 14.33
98a -13.2279 112a -5.5316 2.33
98a -13.2279 113a -5.4227 12.4
98a -13.2279 114a -5.2910 5.05
98a -13.2279 115a -5.1801 4.49
98a -13.2279 117a -4.8924 1.69
99a -12.9926 111a -5.7056 1.15
99a -12.9926 115a -5.1801 5.96
99a -12.9926 116a -4.9940 2.99

95 singlet∆E (eV): 6.96Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 104a -8.4689 1.24
91a -16.1389 104a -8.4689 19.35
98a -13.2279 111a -5.7056 3.32
98a -13.2279 112a -5.5316 24.7
98a -13.2279 113a -5.4227 4.47
98a -13.2279 116a -4.9940 1.9
99a -12.9926 112a -5.5316 1.61
99a -12.9926 116a -4.9940 1.4
102a -12.4370 117a -4.8924 1.68
103a -12.1393 119a -4.5919 16.54

96 singlet∆E (eV): 6.97Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 111a -5.7056 2.31
101a -12.7379 112a -5.5316 1.31
101a -12.7379 113a -5.4227 4.85
101a -12.7379 115a -5.1801 44.44
101a -12.7379 116a -4.9940 14.63
101a -12.7379 117a -4.8924 12.04
101a -12.7379 118a -4.6685 1.18
101a -12.7379 119a -4.5919 1.82
101a -12.7379 120a -4.5624 7.62
101a -12.7379 121a -4.4228 2.09

97 singlet∆E (eV): 6.98Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.1389 104a -8.4689 5.92
93a -15.0510 107a -7.5941 2.25
94a -14.9660 107a -7.5941 7.66
94a -14.9660 108a -7.3460 2.85
98a -13.2279 111a -5.7056 3.05
98a -13.2279 112a -5.5316 3.54
99a -12.9926 116a -4.9940 1.43
102a -12.4370 117a -4.8924 1.14
103a -12.1393 118a -4.6685 7.25
103a -12.1393 119a -4.5919 16.34

98 singlet∆E (eV): 7.00Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 107a -7.5941 13.25
93a -15.0510 108a -7.3460 7.52
94a -14.9660 107a -7.5941 39.92
94a -14.9660 108a -7.3460 13.33
98a -13.2279 112a -5.5316 8.46
103a -12.1393 118a -4.6685 1.53
103a -12.1393 119a -4.5919 2.04
103a -12.1393 120a -4.5624 6.22

99 singlet∆E (eV): 7.01Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 104a -8.4689 1.29
91a -16.1389 104a -8.4689 30
93a -15.0510 107a -7.5941 2.28
93a -15.0510 108a -7.3460 2.64
94a -14.9660 107a -7.5941 1.68
95a -14.7268 109a -6.5912 1.58
96a -14.6661 109a -6.5912 2.71
98a -13.2279 111a -5.7056 1.12
98a -13.2279 112a -5.5316 36.09
98a -13.2279 113a -5.4227 1.93

100 singlet∆E (eV): 7.03Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 113a -5.4227 13
101a -12.7379 114a -5.2910 53.54
101a -12.7379 115a -5.1801 7.15
101a -12.7379 116a -4.9940 2.68
102a -12.4370 117a -4.8924 7.56
102a -12.4370 118a -4.6685 4.19
103a -12.1393 122a -4.3677 1.52

101 singlet∆E (eV): 7.03Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 104a -8.4689 1.06
96a -14.6661 109a -6.5912 1.28
98a -13.2279 111a -5.7056 1.04
98a -13.2279 112a -5.5316 2.13
101a -12.7379 113a -5.4227 2.7
101a -12.7379 114a -5.2910 11.14
101a -12.7379 115a -5.1801 1.7
102a -12.4370 114a -5.2910 2.17
102a -12.4370 116a -4.9940 1.79
102a -12.4370 117a -4.8924 27.98

102 singlet∆E (eV): 7.04Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 104a -8.4689 1.82
91a -16.1389 104a -8.4689 2.74
92a -15.9451 105a -8.1502 7.28
92a -15.9451 106a -7.8296 1.12
94a -14.9660 109a -6.5912 2.47
95a -14.7268 109a -6.5912 22.72
96a -14.6661 109a -6.5912 41.13
97a -14.5071 109a -6.5912 1.05
98a -13.2279 111a -5.7056 1.17
98a -13.2279 115a -5.1801 1.78

103 singlet∆E (eV): 7.05Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 104a -8.4689 17.59
91a -16.1389 104a -8.4689 8.21
92a -15.9451 105a -8.1502 1.84
98a -13.2279 111a -5.7056 15.11
98a -13.2279 112a -5.5316 3.56
98a -13.2279 113a -5.4227 1.72
98a -13.2279 115a -5.1801 9.06
98a -13.2279 116a -4.9940 4.9
99a -12.9926 113a -5.4227 1.38
99a -12.9926 114a -5.2910 1.24

104 singlet∆E (eV): 7.08Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 104a -8.4689 1.33
90a -16.2750 104a -8.4689 42.68
98a -13.2279 111a -5.7056 1.1
98a -13.2279 115a -5.1801 1.61
98a -13.2279 117a -4.8924 1.38
98a -13.2279 120a -4.5624 2.01
99a -12.9926 115a -5.1801 7.26
99a -12.9926 117a -4.8924 3.16
102a -12.4370 118a -4.6685 2.03
103a -12.1393 119a -4.5919 1.26

105 singlet∆E (eV): 7.10Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 104a -8.4689 7.69
92a -15.9451 105a -8.1502 6.29
97a -14.5071 109a -6.5912 1.35
98a -13.2279 111a -5.7056 2.7
98a -13.2279 115a -5.1801 9.24
99a -12.9926 113a -5.4227 1.53
99a -12.9926 114a -5.2910 5.66
99a -12.9926 115a -5.1801 6.35
99a -12.9926 116a -4.9940 1.82
102a -12.4370 118a -4.6685 11.73

106 singlet∆E (eV): 7.11Osc. strength : 9.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 104a -8.4689 1.59
92a -15.9451 105a -8.1502 41.99
92a -15.9451 107a -7.5941 1.27
95a -14.7268 109a -6.5912 3.64
96a -14.6661 109a -6.5912 6.07
97a -14.5071 109a -6.5912 1.5
98a -13.2279 115a -5.1801 2.63
99a -12.9926 115a -5.1801 2.55
99a -12.9926 116a -4.9940 3.95
99a -12.9926 117a -4.8924 1.45

107 singlet∆E (eV): 7.14Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 105a -8.1502 1.45
101a -12.7379 114a -5.2910 9.23
101a -12.7379 115a -5.1801 31.19
101a -12.7379 116a -4.9940 7.71
101a -12.7379 117a -4.8924 23.38
101a -12.7379 118a -4.6685 7.48
101a -12.7379 119a -4.5919 8.19
101a -12.7379 120a -4.5624 1.06
101a -12.7379 123a -4.1179 1.19

108 singlet∆E (eV): 7.14Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.9926 114a -5.2910 1.62
99a -12.9926 115a -5.1801 1.47
100a -12.8948 113a -5.4227 3.49
100a -12.8948 114a -5.2910 13.48
100a -12.8948 115a -5.1801 1.74
100a -12.8948 117a -4.8924 7.36
100a -12.8948 120a -4.5624 2.67
102a -12.4370 117a -4.8924 15.06
102a -12.4370 118a -4.6685 13.16
102a -12.4370 119a -4.5919 4.18

109 singlet∆E (eV): 7.15Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 104a -8.4689 1.55
100a -12.8948 112a -5.5316 1.34
100a -12.8948 113a -5.4227 6.33
100a -12.8948 114a -5.2910 26.28
100a -12.8948 115a -5.1801 3.19
100a -12.8948 117a -4.8924 18.26
100a -12.8948 118a -4.6685 1.49
100a -12.8948 120a -4.5624 7.29
102a -12.4370 117a -4.8924 8.95
102a -12.4370 118a -4.6685 6.78

110 singlet∆E (eV): 7.15Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -14.6661 109a -6.5912 2.09
97a -14.5071 109a -6.5912 81.31
103a -12.1393 122a -4.3677 5.41

111 singlet∆E (eV): 7.17Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 104a -8.4689 58.09
100a -12.8948 113a -5.4227 5.88
100a -12.8948 114a -5.2910 8.96
100a -12.8948 116a -4.9940 10.9
100a -12.8948 117a -4.8924 3.59
100a -12.8948 120a -4.5624 2.42

112 singlet∆E (eV): 7.18Osc. strength : 8.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 104a -8.4689 26.84
100a -12.8948 113a -5.4227 8.52
100a -12.8948 114a -5.2910 7.89
100a -12.8948 116a -4.9940 22.76
100a -12.8948 117a -4.8924 12.09
100a -12.8948 118a -4.6685 1.88
100a -12.8948 120a -4.5624 7.66

113 singlet∆E (eV): 7.19Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 104a -8.4689 3.04
92a -15.9451 105a -8.1502 4.33
98a -13.2279 113a -5.4227 2.15
98a -13.2279 116a -4.9940 3.15
99a -12.9926 113a -5.4227 17.11
99a -12.9926 114a -5.2910 35.02
99a -12.9926 115a -5.1801 2.79
99a -12.9926 116a -4.9940 3.06
99a -12.9926 117a -4.8924 4.67
99a -12.9926 119a -4.5919 1.32

114 singlet∆E (eV): 7.23Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 104a -8.4689 1
90a -16.2750 104a -8.4689 1.22
90a -16.2750 105a -8.1502 4.79
91a -16.1389 105a -8.1502 11.49
92a -15.9451 105a -8.1502 6.96
98a -13.2279 113a -5.4227 1.35
98a -13.2279 114a -5.2910 1.06
98a -13.2279 115a -5.1801 17.73
99a -12.9926 114a -5.2910 16.94
99a -12.9926 115a -5.1801 9.57

115 singlet∆E (eV): 7.24Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 112a -5.5316 1.61
101a -12.7379 114a -5.2910 3.58
101a -12.7379 115a -5.1801 2.42
101a -12.7379 116a -4.9940 53.58
101a -12.7379 117a -4.8924 7.75
101a -12.7379 118a -4.6685 5.93
101a -12.7379 119a -4.5919 18.44

116 singlet∆E (eV): 7.26Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 105a -8.1502 13.14
90a -16.2750 106a -7.8296 1.45
91a -16.1389 105a -8.1502 46.69
91a -16.1389 106a -7.8296 2.28
92a -15.9451 105a -8.1502 2.41
92a -15.9451 106a -7.8296 2.16
98a -13.2279 115a -5.1801 5.25
98a -13.2279 117a -4.8924 1.86
99a -12.9926 114a -5.2910 3.13
99a -12.9926 115a -5.1801 1.41

117 singlet∆E (eV): 7.28Osc. strength : 8.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.1389 105a -8.1502 3.31
100a -12.8948 113a -5.4227 4.66
100a -12.8948 114a -5.2910 23.32
100a -12.8948 115a -5.1801 7.77
100a -12.8948 116a -4.9940 26.75
100a -12.8948 117a -4.8924 20.52
100a -12.8948 120a -4.5624 2.07
100a -12.8948 121a -4.4228 2.09

118 singlet∆E (eV): 7.29Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 113a -5.4227 2.4
98a -13.2279 114a -5.2910 4.52
98a -13.2279 115a -5.1801 5.1
99a -12.9926 115a -5.1801 12.05
99a -12.9926 116a -4.9940 4.57
99a -12.9926 117a -4.8924 8.86
99a -12.9926 118a -4.6685 2.25
99a -12.9926 119a -4.5919 1.58
102a -12.4370 118a -4.6685 6.31
102a -12.4370 119a -4.5919 29.38

119 singlet∆E (eV): 7.31Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 115a -5.1801 4.42
99a -12.9926 114a -5.2910 7.56
99a -12.9926 115a -5.1801 11.8
99a -12.9926 116a -4.9940 1.33
99a -12.9926 117a -4.8924 14.98
99a -12.9926 118a -4.6685 2.9
99a -12.9926 119a -4.5919 1.69
102a -12.4370 118a -4.6685 5.13
102a -12.4370 119a -4.5919 21.9
102a -12.4370 120a -4.5624 1.68

120 singlet∆E (eV): 7.32Osc. strength : 5.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 2
90a -16.2750 104a -8.4689 1.25
90a -16.2750 106a -7.8296 1.17
91a -16.1389 105a -8.1502 8.52
91a -16.1389 106a -7.8296 4.26
92a -15.9451 105a -8.1502 2.81
92a -15.9451 106a -7.8296 41.21
92a -15.9451 107a -7.5941 13.79
95a -14.7268 105a -8.1502 1.07
96a -14.6661 105a -8.1502 1.57

121 singlet∆E (eV): 7.36Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 113a -5.4227 13.92
98a -13.2279 114a -5.2910 4.47
98a -13.2279 116a -4.9940 1.85
99a -12.9926 116a -4.9940 15.4
99a -12.9926 117a -4.8924 6.95
99a -12.9926 118a -4.6685 1.4
102a -12.4370 118a -4.6685 3.3
102a -12.4370 119a -4.5919 13.12
102a -12.4370 120a -4.5624 25.33
102a -12.4370 122a -4.3677 2.22

122 singlet∆E (eV): 7.37Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -13.2279 113a -5.4227 11.76
98a -13.2279 114a -5.2910 2.74
98a -13.2279 116a -4.9940 2.35
99a -12.9926 116a -4.9940 13.63
99a -12.9926 117a -4.8924 5.92
99a -12.9926 118a -4.6685 1.23
102a -12.4370 118a -4.6685 9.54
102a -12.4370 119a -4.5919 7.72
102a -12.4370 120a -4.5624 35.81

123 singlet∆E (eV): 7.38Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 114a -5.2910 1.38
101a -12.7379 116a -4.9940 6.31
101a -12.7379 117a -4.8924 25.33
101a -12.7379 119a -4.5919 45.45
101a -12.7379 120a -4.5624 4.86
101a -12.7379 122a -4.3677 9.02

124 singlet∆E (eV): 7.41Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 105a -8.1502 2.16
99a -12.9926 117a -4.8924 1.16
99a -12.9926 118a -4.6685 1.32
99a -12.9926 119a -4.5919 1.98
101a -12.7379 120a -4.5624 1.61
102a -12.4370 114a -5.2910 1.97
102a -12.4370 120a -4.5624 1.19
102a -12.4370 121a -4.4228 2.29
103a -12.1393 122a -4.3677 7.08
103a -12.1393 123a -4.1179 54.83

125 singlet∆E (eV): 7.41Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 115a -5.1801 1.32
101a -12.7379 117a -4.8924 22.65
101a -12.7379 118a -4.6685 15.39
101a -12.7379 120a -4.5624 40
101a -12.7379 121a -4.4228 4
101a -12.7379 122a -4.3677 6.13
101a -12.7379 123a -4.1179 1.49
103a -12.1393 123a -4.1179 2.43

126 singlet∆E (eV): 7.43Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 9.38
89a -16.4781 108a -7.3460 3.96
90a -16.2750 105a -8.1502 50.91
91a -16.1389 105a -8.1502 11.38
91a -16.1389 106a -7.8296 1.35
92a -15.9451 106a -7.8296 1.54
93a -15.0510 109a -6.5912 1.36
98a -13.2279 114a -5.2910 2.53
102a -12.4370 121a -4.4228 1.74
103a -12.1393 123a -4.1179 2.89

127 singlet∆E (eV): 7.45Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 2.2
89a -16.4781 108a -7.3460 1.45
90a -16.2750 104a -8.4689 1.04
90a -16.2750 105a -8.1502 2.2
90a -16.2750 106a -7.8296 1.49
91a -16.1389 106a -7.8296 2.53
98a -13.2279 114a -5.2910 39.74
98a -13.2279 115a -5.1801 4.87
99a -12.9926 114a -5.2910 2.27
99a -12.9926 116a -4.9940 12.96

128 singlet∆E (eV): 7.45Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 109a -6.5912 1.02
98a -13.2279 113a -5.4227 1.7
98a -13.2279 116a -4.9940 16.02
98a -13.2279 117a -4.8924 3.22
99a -12.9926 116a -4.9940 3.89
99a -12.9926 117a -4.8924 1.04
99a -12.9926 118a -4.6685 4.87
99a -12.9926 119a -4.5919 10.25
101a -12.7379 118a -4.6685 1.19
102a -12.4370 121a -4.4228 27.46

129 singlet∆E (eV): 7.46Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 105a -8.1502 1.73
93a -15.0510 109a -6.5912 31.51
94a -14.9660 109a -6.5912 9.85
95a -14.7268 109a -6.5912 4.41
96a -14.6661 109a -6.5912 3.26
98a -13.2279 114a -5.2910 9.34
98a -13.2279 115a -5.1801 1.4
98a -13.2279 116a -4.9940 4.3
98a -13.2279 117a -4.8924 1.64
99a -12.9926 119a -4.5919 1.39

130 singlet∆E (eV): 7.46Osc. strength : 7.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 1.07
90a -16.2750 104a -8.4689 2.11
90a -16.2750 106a -7.8296 10
91a -16.1389 105a -8.1502 2.81
91a -16.1389 106a -7.8296 15.95
92a -15.9451 106a -7.8296 1.08
93a -15.0510 104a -8.4689 1.25
93a -15.0510 109a -6.5912 4.08
94a -14.9660 109a -6.5912 1.09
95a -14.7268 109a -6.5912 1.47

131 singlet∆E (eV): 7.47Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 1.36
90a -16.2750 105a -8.1502 2.44
90a -16.2750 106a -7.8296 2.27
91a -16.1389 105a -8.1502 2.67
91a -16.1389 106a -7.8296 3.52
92a -15.9451 106a -7.8296 2.48
99a -12.9926 119a -4.5919 1.26
101a -12.7379 118a -4.6685 43
101a -12.7379 119a -4.5919 7.62
101a -12.7379 120a -4.5624 9.56

132 singlet∆E (eV): 7.48Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 109a -6.5912 17.5
94a -14.9660 109a -6.5912 5.28
95a -14.7268 109a -6.5912 3.39
96a -14.6661 109a -6.5912 2.64
98a -13.2279 113a -5.4227 1
98a -13.2279 114a -5.2910 5.36
98a -13.2279 115a -5.1801 2.51
98a -13.2279 116a -4.9940 8.64
99a -12.9926 118a -4.6685 2.08
99a -12.9926 119a -4.5919 5

133 singlet∆E (eV): 7.49Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 9.31
89a -16.4781 107a -7.5941 1.6
89a -16.4781 108a -7.3460 6.06
90a -16.2750 105a -8.1502 7.3
91a -16.1389 105a -8.1502 4.05
91a -16.1389 106a -7.8296 1.36
92a -15.9451 108a -7.3460 1.07
98a -13.2279 116a -4.9940 6.04
99a -12.9926 116a -4.9940 1.75
99a -12.9926 117a -4.8924 1.69

134 singlet∆E (eV): 7.51Osc. strength : 6.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 22.45
89a -16.4781 107a -7.5941 2.89
89a -16.4781 108a -7.3460 11.1
90a -16.2750 105a -8.1502 8.01
90a -16.2750 106a -7.8296 2.89
91a -16.1389 105a -8.1502 1.56
91a -16.1389 106a -7.8296 3.4
92a -15.9451 106a -7.8296 12.31
92a -15.9451 107a -7.5941 2.69
98a -13.2279 116a -4.9940 2.66

135 singlet∆E (eV): 7.52Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 106a -7.8296 1.67
91a -16.1389 106a -7.8296 1.97
92a -15.9451 106a -7.8296 3.24
92a -15.9451 107a -7.5941 1.52
98a -13.2279 113a -5.4227 1.47
98a -13.2279 116a -4.9940 14.79
98a -13.2279 119a -4.5919 1.84
99a -12.9926 116a -4.9940 1.08
99a -12.9926 117a -4.8924 24.58
99a -12.9926 118a -4.6685 3.98

136 singlet∆E (eV): 7.54Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0510 109a -6.5912 11.75
94a -14.9660 109a -6.5912 3.12
95a -14.7268 109a -6.5912 51.41
96a -14.6661 109a -6.5912 27.12

137 singlet∆E (eV): 7.56Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 116a -4.9940 1.31
100a -12.8948 118a -4.6685 48.46
100a -12.8948 119a -4.5919 7.47
100a -12.8948 120a -4.5624 12.2
100a -12.8948 121a -4.4228 13.24
100a -12.8948 124a -3.8876 1.87
100a -12.8948 125a -3.8636 2.27
103a -12.1393 126a -3.7998 1.96

138 singlet∆E (eV): 7.57Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 106a -7.8296 2.21
92a -15.9451 107a -7.5941 3.42
98a -13.2279 114a -5.2910 1.66
99a -12.9926 118a -4.6685 1.14
102a -12.4370 122a -4.3677 8.23
103a -12.1393 123a -4.1179 4.4
103a -12.1393 124a -3.8876 18.53
103a -12.1393 125a -3.8636 15.42
103a -12.1393 126a -3.7998 29.09
103a -12.1393 128a -3.5764 1.78

139 singlet∆E (eV): 7.59Osc. strength : 1.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 2.28
92a -15.9451 106a -7.8296 5.32
92a -15.9451 107a -7.5941 17.15
97a -14.5071 114a -5.2910 1.98
98a -13.2279 114a -5.2910 2.89
99a -12.9926 120a -4.5624 1.15
102a -12.4370 119a -4.5919 1.32
102a -12.4370 122a -4.3677 19.09
103a -12.1393 114a -5.2910 2.12
103a -12.1393 124a -3.8876 17.96

140 singlet∆E (eV): 7.59Osc. strength : 4.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 106a -7.8296 3.24
92a -15.9451 107a -7.5941 5.95
98a -13.2279 117a -4.8924 5.28
99a -12.9926 118a -4.6685 31.73
99a -12.9926 119a -4.5919 21.48
99a -12.9926 121a -4.4228 1.35
99a -12.9926 122a -4.3677 1.91
103a -12.1393 124a -3.8876 8.91
103a -12.1393 125a -3.8636 4.39

141 singlet∆E (eV): 7.60Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 3.03
90a -16.2750 106a -7.8296 1.34
91a -16.1389 106a -7.8296 2.34
92a -15.9451 106a -7.8296 7.34
92a -15.9451 107a -7.5941 23.59
98a -13.2279 117a -4.8924 1.89
99a -12.9926 117a -4.8924 1.18
99a -12.9926 118a -4.6685 8.7
99a -12.9926 119a -4.5919 1.35
102a -12.4370 122a -4.3677 5.35

142 singlet∆E (eV): 7.61Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 2.28
98a -13.2279 114a -5.2910 2.05
98a -13.2279 116a -4.9940 1.64
98a -13.2279 117a -4.8924 1.61
99a -12.9926 119a -4.5919 3.88
102a -12.4370 122a -4.3677 8.26
103a -12.1393 114a -5.2910 1.32
103a -12.1393 121a -4.4228 2.82
103a -12.1393 123a -4.1179 1.73
103a -12.1393 124a -3.8876 21.03

143 singlet∆E (eV): 7.62Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 1.58
89a -16.4781 108a -7.3460 2.01
97a -14.5071 108a -7.3460 2.18
97a -14.5071 109a -6.5912 1.18
98a -13.2279 114a -5.2910 1.02
98a -13.2279 116a -4.9940 1.12
98a -13.2279 117a -4.8924 2.98
99a -12.9926 117a -4.8924 2.05
99a -12.9926 118a -4.6685 5.55
102a -12.4370 114a -5.2910 5.34

144 singlet∆E (eV): 7.63Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 105a -8.1502 32.91
89a -16.4781 106a -7.8296 1.26
89a -16.4781 107a -7.5941 9.46
89a -16.4781 108a -7.3460 25.83
90a -16.2750 107a -7.5941 1
90a -16.2750 108a -7.3460 2.15
92a -15.9451 108a -7.3460 7.17
99a -12.9926 120a -4.5624 1.03
103a -12.1393 127a -3.7658 2.71

145 singlet∆E (eV): 7.66Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 115a -5.1801 1.47
100a -12.8948 117a -4.8924 23.51
100a -12.8948 118a -4.6685 25.04
100a -12.8948 120a -4.5624 29.8
100a -12.8948 121a -4.4228 10.67
103a -12.1393 127a -3.7658 1.16

146 singlet∆E (eV): 7.67Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 104a -8.4689 1.64
90a -16.2750 104a -8.4689 1.68
98a -13.2279 115a -5.1801 1.22
98a -13.2279 116a -4.9940 3.07
98a -13.2279 117a -4.8924 42.28
98a -13.2279 118a -4.6685 3.04
98a -13.2279 121a -4.4228 3.16
99a -12.9926 118a -4.6685 12.43
99a -12.9926 120a -4.5624 4.9
103a -12.1393 127a -3.7658 1.84

147 singlet∆E (eV): 7.70Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.8948 116a -4.9940 4.72
100a -12.8948 117a -4.8924 3.4
100a -12.8948 118a -4.6685 4.6
100a -12.8948 119a -4.5919 5.46
100a -12.8948 120a -4.5624 21.58
100a -12.8948 121a -4.4228 44.78
100a -12.8948 122a -4.3677 4.3
100a -12.8948 124a -3.8876 1.15
100a -12.8948 125a -3.8636 1.08
100a -12.8948 128a -3.5764 1.07

148 singlet∆E (eV): 7.74Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.9451 107a -7.5941 1.33
92a -15.9451 108a -7.3460 2.73
95a -14.7268 114a -5.2910 3.43
96a -14.6661 113a -5.4227 1.41
96a -14.6661 114a -5.2910 2.73
98a -13.2279 117a -4.8924 6.7
98a -13.2279 118a -4.6685 2.42
98a -13.2279 121a -4.4228 1.31
99a -12.9926 119a -4.5919 2.34
99a -12.9926 120a -4.5624 48.31

149 singlet∆E (eV): 7.74Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -14.7268 113a -5.4227 5.87
95a -14.7268 114a -5.2910 15.48
96a -14.6661 113a -5.4227 4.87
96a -14.6661 114a -5.2910 13.91
97a -14.5071 110a -6.0059 1.84
98a -13.2279 117a -4.8924 1.51
99a -12.9926 120a -4.5624 7.55
102a -12.4370 118a -4.6685 1.45
102a -12.4370 123a -4.1179 7.81
102a -12.4370 124a -3.8876 2.05

150 singlet∆E (eV): 7.75Osc. strength : 8.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -14.7268 113a -5.4227 4.52
95a -14.7268 114a -5.2910 12.36
96a -14.6661 113a -5.4227 3.92
96a -14.6661 114a -5.2910 10.63
102a -12.4370 118a -4.6685 2.92
102a -12.4370 120a -4.5624 1.13
102a -12.4370 123a -4.1179 2.91
102a -12.4370 125a -3.8636 18.04
102a -12.4370 126a -3.7998 27.17
102a -12.4370 127a -3.7658 1.59

151 singlet∆E (eV): 7.76Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.1389 106a -7.8296 1.32
95a -14.7268 114a -5.2910 1.36
96a -14.6661 114a -5.2910 1.28
97a -14.5071 110a -6.0059 40.32
98a -13.2279 118a -4.6685 3.89
98a -13.2279 120a -4.5624 1.27
98a -13.2279 121a -4.4228 2.45
99a -12.9926 120a -4.5624 3.99
99a -12.9926 121a -4.4228 4.49
101a -12.7379 120a -4.5624 1.64

152 singlet∆E (eV): 7.77Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.1389 106a -7.8296 1.22
97a -14.5071 110a -6.0059 7.77
98a -13.2279 118a -4.6685 2.35
98a -13.2279 120a -4.5624 1.51
98a -13.2279 121a -4.4228 2.11
99a -12.9926 121a -4.4228 3.06
101a -12.7379 119a -4.5919 1.56
101a -12.7379 120a -4.5624 6.54
101a -12.7379 121a -4.4228 44.77
101a -12.7379 123a -4.1179 9.53

153 singlet∆E (eV): 7.78Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -14.7268 114a -5.2910 1.18
97a -14.5071 110a -6.0059 3.92
98a -13.2279 116a -4.9940 2.13
98a -13.2279 118a -4.6685 7.9
98a -13.2279 119a -4.5919 3.27
98a -13.2279 120a -4.5624 1.24
98a -13.2279 121a -4.4228 8.95
99a -12.9926 121a -4.4228 10.98
102a -12.4370 123a -4.1179 28.56
102a -12.4370 124a -3.8876 1.44

154 singlet∆E (eV): 7.79Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 106a -7.8296 35.11
90a -16.2750 107a -7.5941 1.19
91a -16.1389 106a -7.8296 33.63
91a -16.1389 107a -7.5941 1.68
94a -14.9660 109a -6.5912 2.87
97a -14.5071 110a -6.0059 1.83
98a -13.2279 118a -4.6685 2.07
102a -12.4370 123a -4.1179 4.5
102a -12.4370 126a -3.7998 1.75
103a -12.1393 127a -3.7658 2.28

155 singlet∆E (eV): 7.80Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 106a -7.8296 7.36
91a -16.1389 106a -7.8296 3.8
92a -15.9451 108a -7.3460 1.11
93a -15.0510 109a -6.5912 15.16
94a -14.9660 109a -6.5912 49.87
95a -14.7268 109a -6.5912 1.2
96a -14.6661 109a -6.5912 2.08
97a -14.5071 110a -6.0059 3.19
102a -12.4370 123a -4.1179 3.47
103a -12.1393 127a -3.7658 1.76

156 singlet∆E (eV): 7.80Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 104a -8.4689 2.36
87a -17.1567 104a -8.4689 1.49
87a -17.1567 105a -8.1502 2.21
90a -16.2750 106a -7.8296 5.24
91a -16.1389 106a -7.8296 1.05
93a -15.0510 109a -6.5912 3.77
94a -14.9660 109a -6.5912 11.51
97a -14.5071 110a -6.0059 20.37
98a -13.2279 116a -4.9940 1.01
98a -13.2279 118a -4.6685 1.61

157 singlet∆E (eV): 7.81Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.7379 117a -4.8924 1.56
101a -12.7379 118a -4.6685 1.66
101a -12.7379 119a -4.5919 4.3
101a -12.7379 120a -4.5624 5.19
101a -12.7379 121a -4.4228 6.14
101a -12.7379 122a -4.3677 69.96
101a -12.7379 123a -4.1179 1.76
101a -12.7379 127a -3.7658 1.92

158 singlet∆E (eV): 7.82Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 104a -8.4689 62.05
85a -17.3685 105a -8.1502 3.26
87a -17.1567 104a -8.4689 7.05
87a -17.1567 105a -8.1502 2.44
88a -16.9494 104a -8.4689 1.89
90a -16.2750 106a -7.8296 1.17
92a -15.9451 108a -7.3460 1.16
97a -14.5071 110a -6.0059 2.19
98a -13.2279 118a -4.6685 1.81
99a -12.9926 120a -4.5624 1.41

159 singlet∆E (eV): 7.83Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 104a -8.4689 5.7
101a -12.7379 119a -4.5919 1.19
101a -12.7379 120a -4.5624 10.47
101a -12.7379 121a -4.4228 11.87
101a -12.7379 122a -4.3677 3.93
101a -12.7379 123a -4.1179 51.97
101a -12.7379 127a -3.7658 2.27
103a -12.1393 128a -3.5764 1.07

160 singlet∆E (eV): 7.84Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 104a -8.4689 7.13
87a -17.1567 104a -8.4689 7.22
87a -17.1567 105a -8.1502 18.95
89a -16.4781 108a -7.3460 2.02
90a -16.2750 106a -7.8296 1.01
92a -15.9451 107a -7.5941 1.76
92a -15.9451 108a -7.3460 23.52
94a -14.9660 109a -6.5912 1.84
98a -13.2279 118a -4.6685 4.49
99a -12.9926 120a -4.5624 1.09

161 singlet∆E (eV): 7.84Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 104a -8.4689 1.96
87a -17.1567 105a -8.1502 2.82
92a -15.9451 108a -7.3460 1.55
100a -12.8948 118a -4.6685 3.34
100a -12.8948 119a -4.5919 72.46
100a -12.8948 121a -4.4228 9.84
100a -12.8948 122a -4.3677 2.53

162 singlet∆E (eV): 7.85Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 104a -8.4689 2.78
87a -17.1567 104a -8.4689 3.89
87a -17.1567 105a -8.1502 7.66
98a -13.2279 117a -4.8924 3.27
98a -13.2279 118a -4.6685 22.01
98a -13.2279 120a -4.5624 2.37
98a -13.2279 121a -4.4228 3.67
99a -12.9926 121a -4.4228 3.31
101a -12.7379 123a -4.1179 1.4
102a -12.4370 123a -4.1179 1.34

163 singlet∆E (eV): 7.86Osc. strength : 8.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 104a -8.4689 1.68
87a -17.1567 104a -8.4689 1.11
87a -17.1567 105a -8.1502 2.3
90a -16.2750 106a -7.8296 1.46
91a -16.1389 107a -7.5941 12.74
91a -16.1389 108a -7.3460 6.97
93a -15.0510 110a -6.0059 4.84
97a -14.5071 110a -6.0059 1.79
97a -14.5071 114a -5.2910 1.15
98a -13.2279 117a -4.8924 2.26

164 singlet∆E (eV): 7.87Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1567 104a -8.4689 2.42
87a -17.1567 105a -8.1502 4.91
91a -16.1389 107a -7.5941 5.71
91a -16.1389 108a -7.3460 1.09
92a -15.9451 108a -7.3460 4.48
98a -13.2279 118a -4.6685 9.97
98a -13.2279 121a -4.4228 3.23
99a -12.9926 121a -4.4228 3.18
103a -12.1393 124a -3.8876 3.19
103a -12.1393 125a -3.8636 1

165 singlet∆E (eV): 7.88Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1567 104a -8.4689 4.11
87a -17.1567 105a -8.1502 6.65
89a -16.4781 105a -8.1502 1.21
89a -16.4781 107a -7.5941 1.14
89a -16.4781 108a -7.3460 2.09
90a -16.2750 106a -7.8296 3.44
91a -16.1389 107a -7.5941 8.18
91a -16.1389 108a -7.3460 1.35
92a -15.9451 108a -7.3460 29.69
95a -14.7268 110a -6.0059 1.72

166 singlet∆E (eV): 7.89Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 106a -7.8296 1.21
90a -16.2750 107a -7.5941 11.38
90a -16.2750 108a -7.3460 2.33
91a -16.1389 107a -7.5941 27.75
91a -16.1389 108a -7.3460 1.89
92a -15.9451 108a -7.3460 3.33
93a -15.0510 110a -6.0059 2.54
96a -14.6661 110a -6.0059 2.26
99a -12.9926 121a -4.4228 2.23
102a -12.4370 124a -3.8876 1.62

167 singlet∆E (eV): 7.91Osc. strength : 7.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1567 104a -8.4689 1.4
87a -17.1567 105a -8.1502 2.84
88a -16.9494 104a -8.4689 78.49
88a -16.9494 108a -7.3460 1.74
94a -14.9660 113a -5.4227 1.77
94a -14.9660 114a -5.2910 5.16

168 singlet∆E (eV): 7.92Osc. strength : 8.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.9494 104a -8.4689 1.71
89a -16.4781 108a -7.3460 1.29
90a -16.2750 108a -7.3460 1.45
91a -16.1389 107a -7.5941 5.15
92a -15.9451 108a -7.3460 6.7
93a -15.0510 110a -6.0059 23.81
94a -14.9660 110a -6.0059 3.48
95a -14.7268 110a -6.0059 2.49
95a -14.7268 111a -5.7056 1.81
96a -14.6661 110a -6.0059 22.59

169 singlet∆E (eV): 7.92Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -12.4370 123a -4.1179 8.77
102a -12.4370 124a -3.8876 66.45
102a -12.4370 128a -3.5764 5.34
102a -12.4370 131a -3.2644 2.64
103a -12.1393 127a -3.7658 1.61

170 singlet∆E (eV): 7.93Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.9494 104a -8.4689 2.66
90a -16.2750 107a -7.5941 2.26
91a -16.1389 108a -7.3460 1.75
92a -15.9451 108a -7.3460 2.33
93a -15.0510 110a -6.0059 2.98
94a -14.9660 110a -6.0059 1.97
94a -14.9660 114a -5.2910 2.46
95a -14.7268 110a -6.0059 7.9
95a -14.7268 113a -5.4227 1.22
96a -14.6661 110a -6.0059 14.88

171 singlet∆E (eV): 7.95Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.9494 104a -8.4689 3.1
90a -16.2750 107a -7.5941 1.99
91a -16.1389 108a -7.3460 3.13
92a -15.9451 109a -6.5912 1.03
93a -15.0510 110a -6.0059 7.11
93a -15.0510 114a -5.2910 2.24
94a -14.9660 110a -6.0059 2.47
94a -14.9660 111a -5.7056 1.63
94a -14.9660 113a -5.4227 3.56
94a -14.9660 114a -5.2910 13.16

172 singlet∆E (eV): 7.95Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.9494 104a -8.4689 6.35
89a -16.4781 106a -7.8296 1.23
92a -15.9451 108a -7.3460 1.7
93a -15.0510 110a -6.0059 1.06
93a -15.0510 113a -5.4227 1.63
93a -15.0510 114a -5.2910 3.18
94a -14.9660 109a -6.5912 1.42
94a -14.9660 110a -6.0059 1.29
94a -14.9660 113a -5.4227 10.17
94a -14.9660 114a -5.2910 21.55

173 singlet∆E (eV): 7.96Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 106a -7.8296 1.53
90a -16.2750 107a -7.5941 1.39
91a -16.1389 107a -7.5941 1.59
91a -16.1389 108a -7.3460 2.73
93a -15.0510 110a -6.0059 17.33
94a -14.9660 110a -6.0059 5.09
94a -14.9660 111a -5.7056 1.58
95a -14.7268 110a -6.0059 2.18
95a -14.7268 111a -5.7056 9.13
96a -14.6661 111a -5.7056 16.17

174 singlet∆E (eV): 7.97Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 106a -7.8296 2
90a -16.2750 107a -7.5941 1.54
91a -16.1389 108a -7.3460 3.68
93a -15.0510 110a -6.0059 1.96
96a -14.6661 111a -5.7056 1.44
98a -13.2279 119a -4.5919 3.78
98a -13.2279 120a -4.5624 16
98a -13.2279 121a -4.4228 3.65
99a -12.9926 122a -4.3677 3.27
99a -12.9926 123a -4.1179 5.73

175 singlet∆E (eV): 7.97Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 106a -7.8296 2.65
95a -14.7268 111a -5.7056 1.82
96a -14.6661 111a -5.7056 3.01
99a -12.9926 122a -4.3677 4.37
100a -12.8948 117a -4.8924 1.24
100a -12.8948 119a -4.5919 1.34
100a -12.8948 120a -4.5624 4.18
100a -12.8948 121a -4.4228 2.37
100a -12.8948 122a -4.3677 59.7
100a -12.8948 123a -4.1179 1.13

176 singlet∆E (eV): 7.98Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 106a -7.8296 3.33
91a -16.1389 107a -7.5941 1.05
95a -14.7268 111a -5.7056 1.86
96a -14.6661 110a -6.0059 2.63
96a -14.6661 111a -5.7056 3.26
96a -14.6661 112a -5.5316 2.07
98a -13.2279 120a -4.5624 13.23
98a -13.2279 121a -4.4228 7.69
98a -13.2279 123a -4.1179 1.28
99a -12.9926 120a -4.5624 3.57

177 singlet∆E (eV): 7.98Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 106a -7.8296 73.64
89a -16.4781 107a -7.5941 3.12
89a -16.4781 108a -7.3460 1.84
90a -16.2750 107a -7.5941 1.62
91a -16.1389 106a -7.8296 1.11
91a -16.1389 108a -7.3460 2.07
100a -12.8948 122a -4.3677 1.86
102a -12.4370 125a -3.8636 2.18
102a -12.4370 126a -3.7998 1.27
103a -12.1393 129a -3.5136 1.06

178 singlet∆E (eV): 7.99Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.4781 106a -7.8296 4.44
90a -16.2750 107a -7.5941 7.04
90a -16.2750 108a -7.3460 1.31
91a -16.1389 108a -7.3460 3.15
98a -13.2279 119a -4.5919 7.47
98a -13.2279 120a -4.5624 11.95
98a -13.2279 121a -4.4228 1.24
99a -12.9926 122a -4.3677 20.29
99a -12.9926 123a -4.1179 3.56
102a -12.4370 114a -5.2910 1.22

179 singlet∆E (eV): 8.00Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1567 104a -8.4689 1.58
95a -14.7268 111a -5.7056 1.76
96a -14.6661 111a -5.7056 2.86
98a -13.2279 120a -4.5624 10.98
99a -12.9926 121a -4.4228 4.48
99a -12.9926 122a -4.3677 36.8
99a -12.9926 123a -4.1179 3.88
100a -12.8948 122a -4.3677 7.74
103a -12.1393 129a -3.5136 5.59

180 singlet∆E (eV): 8.03Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.1389 108a -7.3460 1.84
98a -13.2279 118a -4.6685 2.63
98a -13.2279 119a -4.5919 58.77
98a -13.2279 120a -4.5624 3.23
98a -13.2279 121a -4.4228 1.02
98a -13.2279 122a -4.3677 1.37
99a -12.9926 119a -4.5919 2.42
99a -12.9926 121a -4.4228 10.08
99a -12.9926 122a -4.3677 2.55
99a -12.9926 123a -4.1179 6.1

181 singlet∆E (eV): 8.05Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1567 106a -7.8296 1.26
87a -17.1567 107a -7.5941 1.71
90a -16.2750 107a -7.5941 6.74
90a -16.2750 108a -7.3460 3.68
91a -16.1389 108a -7.3460 29.55
93a -15.0510 110a -6.0059 1.45
97a -14.5071 111a -5.7056 3.02
98a -13.2279 119a -4.5919 3.55
98a -13.2279 122a -4.3677 1.22
99a -12.9926 123a -4.1179 2.27

182 singlet∆E (eV): 8.07Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2570 104a -8.4689 15.29
87a -17.1567 104a -8.4689 4.89
87a -17.1567 105a -8.1502 1.97
96a -14.6661 111a -5.7056 1.17
97a -14.5071 111a -5.7056 22.29
97a -14.5071 113a -5.4227 2.33
98a -13.2279 121a -4.4228 9.33
99a -12.9926 121a -4.4228 7.18
99a -12.9926 123a -4.1179 4.19
102a -12.4370 127a -3.7658 2.51

183 singlet∆E (eV): 8.08Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2570 104a -8.4689 4.16
87a -17.1567 104a -8.4689 1.81
89a -16.4781 108a -7.3460 1.27
90a -16.2750 107a -7.5941 25.04
90a -16.2750 108a -7.3460 5.29
91a -16.1389 107a -7.5941 12.69
91a -16.1389 108a -7.3460 9.74
97a -14.5071 111a -5.7056 1.7
97a -14.5071 112a -5.5316 1.89
97a -14.5071 113a -5.4227 1.05

184 singlet∆E (eV): 8.09Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2570 104a -8.4689 10.31
87a -17.1567 104a -8.4689 1.96
87a -17.1567 105a -8.1502 1.37
90a -16.2750 107a -7.5941 3.46
90a -16.2750 108a -7.3460 1.92
91a -16.1389 107a -7.5941 2.95
91a -16.1389 108a -7.3460 7.83
93a -15.0510 110a -6.0059 2.19
95a -14.7268 110a -6.0059 2.39
95a -14.7268 112a -5.5316 1.04

185 singlet∆E (eV): 8.10Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2570 104a -8.4689 37.21
87a -17.1567 104a -8.4689 2.95
95a -14.7268 110a -6.0059 2.01
95a -14.7268 112a -5.5316 1.56
96a -14.6661 110a -6.0059 2.19
96a -14.6661 112a -5.5316 2.61
98a -13.2279 120a -4.5624 2.12
98a -13.2279 121a -4.4228 12.48
99a -12.9926 121a -4.4228 5
99a -12.9926 122a -4.3677 1.9

186 singlet∆E (eV): 8.11Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2570 104a -8.4689 3
93a -15.0510 110a -6.0059 3.59
95a -14.7268 110a -6.0059 57.92
96a -14.6661 110a -6.0059 24.57

187 singlet∆E (eV): 8.12Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.6611 104a -8.4689 1.16
86a -17.2570 104a -8.4689 7.63
87a -17.1567 104a -8.4689 4.09
87a -17.1567 105a -8.1502 1.66
87a -17.1567 106a -7.8296 2.87
87a -17.1567 107a -7.5941 5.48
90a -16.2750 108a -7.3460 1.57
91a -16.1389 107a -7.5941 2.06
91a -16.1389 108a -7.3460 1.91
97a -14.5071 112a -5.5316 1.45

188 singlet∆E (eV): 8.14Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 106a -7.8296 1.09
87a -17.1567 105a -8.1502 1.1
90a -16.2750 107a -7.5941 7.41
90a -16.2750 108a -7.3460 3.05
91a -16.1389 107a -7.5941 2.08
98a -13.2279 121a -4.4228 1.06
98a -13.2279 122a -4.3677 4.69
100a -12.8948 123a -4.1179 1.29
100a -12.8948 129a -3.5136 1.45
101a -12.7379 123a -4.1179 1.7

189 singlet∆E (eV): 8.14Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1567 107a -7.5941 1.12
90a -16.2750 108a -7.3460 1.41
95a -14.7268 112a -5.5316 4
96a -14.6661 112a -5.5316 6.05
97a -14.5071 112a -5.5316 19.18
98a -13.2279 121a -4.4228 1.74
99a -12.9926 123a -4.1179 2.72
100a -12.8948 122a -4.3677 1.6
100a -12.8948 123a -4.1179 7.27
100a -12.8948 124a -3.8876 3.98

190 singlet∆E (eV): 8.15Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.6611 104a -8.4689 3.6
86a -17.2570 104a -8.4689 4.51
87a -17.1567 104a -8.4689 14.63
87a -17.1567 105a -8.1502 8.11
87a -17.1567 106a -7.8296 2.79
87a -17.1567 107a -7.5941 4.75
88a -16.9494 105a -8.1502 1.13
90a -16.2750 107a -7.5941 3.64
90a -16.2750 108a -7.3460 3.26
95a -14.7268 112a -5.5316 2.17

191 singlet∆E (eV): 8.15Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1567 104a -8.4689 1.05
90a -16.2750 108a -7.3460 1.08
97a -14.5071 111a -5.7056 22.14
97a -14.5071 112a -5.5316 1.73
101a -12.7379 124a -3.8876 1.06
102a -12.4370 127a -3.7658 1.11
103a -12.1393 126a -3.7998 1.1
103a -12.1393 130a -3.3195 14.48
103a -12.1393 131a -3.2644 2.5
103a -12.1393 132a -3.2298 27.94

192 singlet∆E (eV): 8.16Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.2750 107a -7.5941 2.6
95a -14.7268 112a -5.5316 1.99
96a -14.6661 112a -5.5316 2.64
97a -14.5071 111a -5.7056 2.23
97a -14.5071 112a -5.5316 12.72
98a -13.2279 122a -4.3677 4.56
100a -12.8948 122a -4.3677 1.49
100a -12.8948 123a -4.1179 11.65
100a -12.8948 124a -3.8876 5.31
100a -12.8948 125a -3.8636 3.33

193 singlet∆E (eV): 8.17Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.6611 104a -8.4689 2.05
86a -17.2570 104a -8.4689 2.62
87a -17.1567 104a -8.4689 8.13
87a -17.1567 105a -8.1502 4.43
95a -14.7268 112a -5.5316 7.61
96a -14.6661 112a -5.5316 17.8
96a -14.6661 113a -5.4227 1.06
97a -14.5071 112a -5.5316 18.35
98a -13.2279 122a -4.3677 1.05
99a -12.9926 123a -4.1179 2.56

194 singlet∆E (eV): 8.17Osc. strength : 7.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.5071 111a -5.7056 2.05
97a -14.5071 112a -5.5316 5.73
98a -13.2279 122a -4.3677 1.91
99a -12.9926 123a -4.1179 1.06
100a -12.8948 123a -4.1179 3.97
100a -12.8948 124a -3.8876 1.16
100a -12.8948 129a -3.5136 1.83
102a -12.4370 128a -3.5764 6.07
103a -12.1393 129a -3.5136 2.51
103a -12.1393 130a -3.3195 21.32

195 singlet∆E (eV): 8.19Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 105a -8.1502 1.23
85a -17.3685 106a -7.8296 27.32
85a -17.3685 107a -7.5941 6.43
87a -17.1567 106a -7.8296 8.64
87a -17.1567 107a -7.5941 7.37
89a -16.4781 106a -7.8296 1.03
90a -16.2750 108a -7.3460 1.47
91a -16.1389 107a -7.5941 1.71
91a -16.1389 108a -7.3460 1.04
95a -14.7268 112a -5.5316 2.64

196 singlet∆E (eV): 8.20Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.6611 104a -8.4689 2.24
85a -17.3685 105a -8.1502 1.27
85a -17.3685 106a -7.8296 24.76
85a -17.3685 107a -7.5941 3.15
86a -17.2570 104a -8.4689 1.1
87a -17.1567 104a -8.4689 3.4
87a -17.1567 105a -8.1502 3.31
87a -17.1567 106a -7.8296 3.96
87a -17.1567 107a -7.5941 13.93
87a -17.1567 108a -7.3460 1.25

197 singlet∆E (eV): 8.20Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.5071 114a -5.2910 2.53
102a -12.4370 123a -4.1179 2.63
102a -12.4370 124a -3.8876 8.25
102a -12.4370 126a -3.7998 1.17
102a -12.4370 128a -3.5764 55.88
102a -12.4370 133a -3.1800 1.45
102a -12.4370 135a -3.0500 2.35
103a -12.1393 130a -3.3195 6.99
103a -12.1393 132a -3.2298 2.25
103a -12.1393 133a -3.1800 1.04

198 singlet∆E (eV): 8.21Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1567 107a -7.5941 2.12
88a -16.9494 105a -8.1502 3.98
88a -16.9494 108a -7.3460 1.29
89a -16.4781 107a -7.5941 6.37
90a -16.2750 107a -7.5941 3.66
90a -16.2750 108a -7.3460 34.77
97a -14.5071 111a -5.7056 1.84
102a -12.4370 128a -3.5764 3.2
103a -12.1393 127a -3.7658 1.8
103a -12.1393 130a -3.3195 1.53

199 singlet∆E (eV): 8.22Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3685 106a -7.8296 2.92
88a -16.9494 105a -8.1502 42.5
88a -16.9494 107a -7.5941 2.97
88a -16.9494 108a -7.3460 10.51
98a -13.2279 122a -4.3677 12.84
103a -12.1393 131a -3.2644 5.75
103a -12.1393 132a -3.2298 1.91
103a -12.1393 135a -3.0500 1.29

200 singlet∆E (eV): 8.23Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.6611 104a -8.4689 1.3
85a -17.3685 106a -7.8296 3.22
87a -17.1567 104a -8.4689 4.13
87a -17.1567 105a -8.1502 3.56
88a -16.9494 105a -8.1502 21.09
88a -16.9494 107a -7.5941 1.57
88a -16.9494 108a -7.3460 4.95
90a -16.2750 108a -7.3460 2.47
98a -13.2279 122a -4.3677 24.32
100a -12.8948 123a -4.1179 1.52

Final results

Total Energy -1932.08641854 Eh
Final Single Point Energy -1932.03561219
Nuclear Repulsion 2745.72707241 Eh

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