GENERAL INFO

Title: /Principal_dataset/3j 3j-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328689
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H12N6O2S3
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C20 1.648267
S2 C18 1.647814
N3 C21 1.335339
N3 H28 1.028853
N3 H27 1.004658
N4 H29 1.027303
N4 H30 1.004948
N4 C15 1.343792
O5 C24 1.234066
O6 C14 1.230125
C7 C13 1.509266
C7 H33 1.094414
C7 C11 1.512603
C7 C23 1.509754
C8 S10 1.703748
C8 C9 1.361059
C8 H34 1.079139
C9 H35 1.082164
C9 C11 1.422144
S10 C12 1.703411
C11 C12 1.364233
C12 H36 1.078455
C13 C14 1.423762
C13 C15 1.379526
C14 N16 1.395646
C15 N17 1.371279
N16 C18 1.350428
N16 H32 1.009602
N17 C18 1.363235
N17 H26 1.008126
N19 C21 1.373063
N19 C20 1.362512
N19 H25 1.008189
C20 N22 1.351510
C21 C23 1.379681
N22 C24 1.392298
N22 H31 1.009385
C23 C24 1.421506

Total SCF energy

Value Units
Total Energy -2174.88928280 Eh
Nuclear Repulsion 2535.64550892 Eh
Electronic Energy -4710.53479171 Eh
One Electron Energy -8028.79270433 Eh
Two Electron Energy 3318.25791261 Eh
Potential Energy -4342.79804991 Eh
Kinetic Energy 2167.90876711 Eh
Virial Ratio 2.00321993

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.36529 2.25289 -0.11240
y 0.72617 -0.57370 0.15248
z 2.99414 -2.71663 0.27752
μ [Debye] 0.85406

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 -79.926841 0.00 0 0.0000
1 singlet -79.781275 3.96 31948 313.011 1.09E-04 -2.74E-02 1.93E-02 -2.47E-03 3.36E-02
2 singlet -79.780852 3.97 32041 312.106 1.22E-04 2.84E-02 4.40E-03 2.07E-02 3.54E-02
3 singlet -79.767428 4.34 34987 285.822 3.07E-01 -1.65 -3.12E-01 -2.31E-01 1.70
4 singlet -79.764636 4.41 35600 280.903 3.27E-02 -5.25E-01 -1.44E-01 -8.19E-02 5.50E-01
5 singlet -79.756636 4.63 37356 267.700 4.18E-02 -3.70E-01 -3.19E-01 -3.59E-01 6.07E-01
6 singlet -79.754866 4.68 37744 264.944 1.43E-02 -8.90E-02 3.07E-01 -1.48E-01 3.53E-01
7 singlet -79.752241 4.75 38320 260.962 4.01E-02 -2.26E-01 -2.28E-01 4.91E-01 5.87E-01
8 singlet -79.751360 4.78 38514 259.651 6.82E-02 3.33E-01 -6.55E-01 -2.07E-01 7.64E-01
9 singlet -79.749696 4.82 38879 257.212 9.45E-03 -2.02E-01 -1.48E-01 1.30E-01 2.82E-01
10 singlet -79.749231 4.83 38981 256.539 1.02E-03 -4.79E-02 7.09E-02 3.64E-02 9.31E-02
11 singlet -79.746619 4.90 39554 252.820 1.01E-02 2.79E-01 -2.56E-02 7.34E-02 2.90E-01
12 singlet -79.746239 4.91 39638 252.289 1.52E-02 -1.27E-01 -2.78E-01 -1.82E-01 3.56E-01
13 singlet -79.744859 4.95 39940 250.375 9.86E-02 7.05E-01 4.52E-01 3.32E-01 9.01E-01
14 singlet -79.743405 4.99 40260 248.391 1.32E-01 8.00E-01 -4.89E-01 -4.54E-01 1.04
15 singlet -79.741039 5.06 40779 245.228 3.51E-03 -1.45E-01 5.51E-02 6.36E-02 1.68E-01
16 singlet -79.740759 5.06 40840 244.859 2.93E-02 -1.64E-01 -3.07E-01 -3.38E-01 4.86E-01
17 singlet -79.739468 5.10 41124 243.172 1.08E-03 4.33E-02 -3.23E-02 7.60E-02 9.33E-02
18 singlet -79.738001 5.14 41445 241.283 1.09E-01 8.66E-01 2.95E-01 1.85E-01 9.33E-01
19 singlet -79.736827 5.17 41703 239.792 6.59E-03 1.89E-01 -1.15E-01 5.09E-02 2.28E-01
20 singlet -79.735338 5.21 42030 237.928 1.57E-02 -3.36E-01 -1.02E-01 -1.13E-02 3.51E-01
21 singlet -79.734685 5.23 42173 237.120 1.90E-02 -1.92E-01 1.61E-01 2.93E-01 3.86E-01
22 singlet -79.734113 5.24 42299 236.415 2.43E-03 1.27E-01 -5.04E-03 5.13E-02 1.37E-01
23 singlet -79.733206 5.27 42498 235.308 1.11E-04 -1.56E-02 5.30E-03 -2.42E-02 2.93E-02
24 singlet -79.731530 5.31 42866 233.289 1.67E-02 -7.42E-02 2.34E-01 -2.61E-01 3.58E-01
25 singlet -79.731048 5.33 42972 232.714 3.80E-02 -2.38E-01 3.60E-01 -3.23E-01 5.39E-01
26 singlet -79.729756 5.36 43255 231.189 1.05E-03 -5.66E-02 8.92E-03 -6.89E-02 8.96E-02
27 singlet -79.727834 5.42 43677 228.957 2.31E-02 -9.94E-02 -2.99E-01 -2.74E-01 4.18E-01
28 singlet -79.726554 5.45 43958 227.493 3.09E-02 3.34E-01 3.35E-01 8.51E-02 4.81E-01
29 singlet -79.726442 5.45 43982 227.366 4.58E-02 -5.70E-01 -6.50E-02 1.15E-01 5.85E-01
30 singlet -79.726000 5.47 44079 226.866 2.95E-01 -1.38 -5.27E-01 7.28E-02 1.48
31 singlet -79.722827 5.55 44776 223.337 1.61E-02 2.25E-01 2.23E-01 1.34E-01 3.44E-01
32 singlet -79.722258 5.57 44901 222.716 8.85E-03 -8.50E-02 1.99E-01 1.33E-01 2.54E-01
33 singlet -79.722072 5.57 44942 222.513 3.57E-03 5.39E-02 -1.22E-01 -9.07E-02 1.61E-01
34 singlet -79.720072 5.63 45380 220.361 6.84E-03 7.06E-02 1.72E-01 1.21E-01 2.22E-01
35 singlet -79.718560 5.67 45712 218.762 7.02E-02 -2.69E-01 3.32E-01 5.68E-01 7.11E-01
36 singlet -79.718036 5.68 45827 218.213 8.32E-03 1.15E-01 2.15E-01 5.06E-03 2.44E-01
37 singlet -79.716490 5.72 46167 216.609 6.83E-03 -1.71E-02 2.16E-01 4.05E-02 2.20E-01
38 singlet -79.715920 5.74 46292 216.023 3.18E-03 -1.28E-01 -6.14E-02 4.87E-02 1.50E-01
39 singlet -79.715783 5.74 46322 215.883 1.73E-02 -1.81E-01 -2.84E-01 -9.43E-02 3.50E-01
40 singlet -79.715266 5.76 46435 215.355 1.08E-02 1.20E-01 1.46E-01 2.01E-01 2.77E-01
41 singlet -79.714681 5.77 46564 214.762 1.32E-02 -1.36E-01 -2.54E-01 -1.01E-01 3.05E-01
42 singlet -79.713325 5.81 46861 213.398 2.40E-03 5.30E-03 1.29E-01 -1.32E-02 1.29E-01
43 singlet -79.712375 5.84 47070 212.452 5.26E-03 -1.65E-01 -6.86E-02 -6.79E-02 1.91E-01
44 singlet -79.711815 5.85 47193 211.899 6.34E-03 -3.04E-02 -1.98E-01 -6.44E-02 2.10E-01
45 singlet -79.711470 5.86 47268 211.560 8.91E-03 6.45E-02 1.15E-01 -2.11E-01 2.49E-01
46 singlet -79.710501 5.89 47481 210.612 1.19E-02 1.99E-01 1.90E-01 8.11E-02 2.87E-01
47 singlet -79.709595 5.91 47680 209.734 3.99E-02 4.63E-01 2.47E-01 -5.10E-03 5.25E-01
48 singlet -79.709114 5.92 47786 209.270 5.52E-03 -7.94E-02 1.72E-01 4.61E-02 1.95E-01
49 singlet -79.708796 5.93 47855 208.965 2.32E-03 -1.12E-01 5.67E-02 -7.45E-03 1.26E-01
50 singlet -79.708314 5.95 47961 208.505 3.79E-02 5.06E-01 -6.56E-02 1.70E-03 5.10E-01
51 singlet -79.708135 5.95 48000 208.334 1.42E-02 -2.76E-01 1.44E-01 -2.51E-02 3.12E-01
52 singlet -79.706681 5.99 48319 206.959 1.97E-02 -3.11E-01 2.73E-02 -1.91E-01 3.66E-01
53 singlet -79.706258 6.00 48412 206.561 1.51E-02 -8.14E-02 1.50E-01 -2.71E-01 3.20E-01
54 singlet -79.705604 6.02 48556 205.951 2.45E-02 -6.14E-02 3.39E-01 -2.16E-01 4.07E-01
55 singlet -79.705296 6.03 48623 205.664 1.04E-01 -3.86E-01 6.55E-01 -3.58E-01 8.40E-01
56 singlet -79.704055 6.06 48896 204.518 7.36E-03 -1.93E-01 1.04E-01 3.50E-02 2.22E-01
57 singlet -79.703198 6.09 49084 203.735 1.56E-02 -1.88E-01 2.47E-01 9.01E-02 3.23E-01
58 singlet -79.702675 6.10 49199 203.260 1.25E-02 1.28E-01 -1.08E-01 2.36E-01 2.89E-01
59 singlet -79.702435 6.11 49251 203.043 7.69E-02 -6.64E-01 2.67E-01 3.16E-02 7.17E-01
60 singlet -79.702047 6.12 49337 202.692 4.24E-02 -2.34E-01 -3.89E-02 -4.76E-01 5.32E-01
61 singlet -79.701695 6.13 49414 202.375 2.26E-03 5.31E-02 -2.46E-02 -1.07E-01 1.22E-01
62 singlet -79.700723 6.15 49627 201.505 2.85E-03 -1.70E-02 1.20E-01 6.49E-02 1.37E-01
63 singlet -79.700510 6.16 49674 201.316 2.47E-02 1.08E-01 -2.67E-01 2.84E-01 4.05E-01
64 singlet -79.699662 6.18 49860 200.564 1.14E-02 -4.90E-02 1.74E-01 -2.06E-01 2.74E-01
65 singlet -79.699252 6.19 49950 200.202 2.91E-03 -2.08E-02 7.28E-03 -1.36E-01 1.38E-01
66 singlet -79.697915 6.23 50243 199.033 6.70E-03 6.51E-02 -1.97E-01 -2.34E-02 2.09E-01
67 singlet -79.696752 6.26 50499 198.027 7.83E-03 -2.03E-02 -1.66E-01 -1.51E-01 2.26E-01
68 singlet -79.696154 6.28 50630 197.514 4.25E-03 1.40E-01 6.27E-02 -6.39E-02 1.66E-01
69 singlet -79.696060 6.28 50650 197.434 3.22E-03 1.14E-01 6.63E-02 5.91E-02 1.44E-01
70 singlet -79.693571 6.35 51197 195.327 5.24E-03 -1.32E-01 9.22E-02 -8.79E-02 1.83E-01
71 singlet -79.693096 6.36 51301 194.930 4.07E-03 -5.72E-03 1.12E-01 -1.15E-01 1.61E-01
72 singlet -79.692867 6.37 51351 194.740 7.57E-04 -4.83E-02 4.94E-02 -9.10E-03 6.97E-02
73 singlet -79.692231 6.38 51491 194.212 3.85E-03 -7.51E-02 1.32E-01 -3.94E-02 1.56E-01
74 singlet -79.691965 6.39 51549 193.992 7.57E-03 3.57E-02 1.93E-01 -9.81E-02 2.19E-01
75 singlet -79.691155 6.41 51727 193.324 3.29E-03 6.37E-02 8.89E-02 9.46E-02 1.44E-01
76 singlet -79.690752 6.42 51815 192.995 1.80E-02 -2.90E-01 -2.98E-02 -1.69E-01 3.38E-01
77 singlet -79.690243 6.44 51927 192.580 5.39E-03 8.92E-02 -5.73E-02 -1.51E-01 1.84E-01
78 singlet -79.689141 6.47 52169 191.687 1.43E-04 -2.57E-03 2.12E-02 2.11E-02 2.99E-02
79 singlet -79.688272 6.49 52360 190.988 3.88E-03 5.20E-02 -1.24E-01 7.90E-02 1.56E-01
80 singlet -79.687143 6.52 52607 190.089 1.69E-03 -7.49E-02 4.39E-02 5.51E-02 1.02E-01
81 singlet -79.687107 6.52 52615 190.060 5.38E-03 -2.29E-02 1.11E-01 1.43E-01 1.83E-01
82 singlet -79.686172 6.55 52821 189.322 2.16E-04 -2.44E-02 2.68E-02 5.34E-03 3.67E-02
83 singlet -79.686004 6.55 52858 189.190 5.46E-04 1.79E-02 -4.61E-02 -3.09E-02 5.83E-02
84 singlet -79.684869 6.58 53107 188.303 1.65E-02 -6.41E-02 3.00E-01 8.94E-02 3.20E-01
85 singlet -79.684654 6.59 53154 188.135 1.81E-02 1.43E-01 -1.83E-01 -2.40E-01 3.34E-01
86 singlet -79.684054 6.61 53286 187.670 5.06E-03 1.57E-01 -5.94E-02 -5.44E-02 1.76E-01
87 singlet -79.683995 6.61 53298 187.625 6.91E-03 1.64E-01 6.02E-02 -1.09E-01 2.06E-01
88 singlet -79.683453 6.62 53417 187.207 7.55E-03 -1.19E-01 -5.85E-02 -1.69E-01 2.15E-01
89 singlet -79.683007 6.63 53515 186.864 3.56E-04 2.88E-02 3.61E-02 -7.30E-03 4.67E-02
90 singlet -79.682729 6.64 53576 186.652 6.95E-03 2.31E-02 -1.34E-01 1.55E-01 2.06E-01
91 singlet -79.682550 6.65 53616 186.515 1.05E-02 -1.34E-01 -2.11E-01 -4.57E-02 2.54E-01
92 singlet -79.681971 6.66 53743 186.074 4.16E-03 1.21E-01 -8.61E-02 -5.70E-02 1.59E-01
93 singlet -79.681524 6.68 53841 185.735 6.96E-03 -1.72E-01 -1.11E-01 -2.05E-02 2.06E-01
94 singlet -79.681462 6.68 53854 185.688 1.07E-02 -1.57E-01 1.51E-01 1.33E-01 2.55E-01
95 singlet -79.681252 6.68 53900 185.529 1.48E-02 3.35E-02 2.98E-01 1.40E-02 3.00E-01
96 singlet -79.680913 6.69 53975 185.274 3.68E-03 6.29E-02 -9.90E-02 -9.32E-02 1.49E-01
97 singlet -79.680715 6.70 54018 185.124 2.53E-03 -2.46E-02 -3.86E-02 -1.15E-01 1.24E-01
98 singlet -79.679574 6.73 54269 184.270 7.79E-03 -6.13E-02 -2.02E-01 -4.84E-02 2.17E-01
99 singlet -79.678744 6.75 54451 183.653 1.93E-02 -3.22E-01 -9.05E-02 -6.95E-02 3.42E-01
100 singlet -79.678535 6.76 54497 183.499 1.11E-02 1.54E-03 -2.50E-01 6.50E-02 2.59E-01
101 singlet -79.678239 6.76 54562 183.280 2.03E-02 3.49E-01 2.26E-02 -1.50E-02 3.50E-01
102 singlet -79.677857 6.78 54646 182.999 1.56E-02 -1.04E-01 -2.34E-01 1.67E-01 3.06E-01
103 singlet -79.677627 6.78 54696 182.830 1.07E-02 -7.45E-02 2.13E-01 -1.17E-01 2.54E-01
104 singlet -79.677337 6.79 54760 182.618 1.21E-02 1.45E-01 2.12E-01 -8.33E-02 2.70E-01
105 singlet -79.677168 6.79 54797 182.494 3.29E-02 -2.50E-01 -3.26E-01 1.68E-01 4.44E-01
106 singlet -79.676939 6.80 54847 182.327 6.62E-02 4.68E-01 4.10E-01 -1.00E-01 6.30E-01
107 singlet -79.676607 6.81 54920 182.085 2.20E-02 3.01E-01 1.84E-01 8.37E-02 3.63E-01
108 singlet -79.676189 6.82 55012 181.781 2.37E-02 -3.54E-01 1.24E-01 -2.24E-02 3.76E-01
109 singlet -79.675537 6.84 55155 181.310 3.18E-02 2.34E-01 2.49E-01 -2.69E-01 4.35E-01
110 singlet -79.674833 6.86 55309 180.803 8.73E-03 -1.70E-01 -1.28E-01 8.10E-02 2.28E-01
111 singlet -79.674071 6.88 55476 180.259 9.72E-03 -8.02E-02 -2.23E-01 -3.71E-02 2.40E-01
112 singlet -79.673472 6.89 55608 179.832 8.28E-03 1.24E-01 8.13E-02 -1.64E-01 2.21E-01
113 singlet -79.672122 6.93 55904 178.879 6.07E-03 5.42E-03 7.32E-02 -1.74E-01 1.89E-01
114 singlet -79.671689 6.94 55999 178.576 1.70E-03 -5.64E-02 -6.27E-02 5.39E-02 1.00E-01
115 singlet -79.671516 6.95 56037 178.454 7.86E-03 1.19E-01 -1.63E-02 -1.78E-01 2.14E-01
116 singlet -79.670701 6.97 56216 177.887 1.38E-01 6.47E-02 4.92E-01 -7.51E-01 9.01E-01
117 singlet -79.669969 6.99 56377 177.380 1.59E-02 -1.22E-01 -9.90E-02 -2.61E-01 3.05E-01
118 singlet -79.669693 7.00 56437 177.189 1.62E-02 -1.41E-01 1.15E-01 -2.47E-01 3.08E-01
119 singlet -79.669056 7.01 56577 176.752 2.44E-02 -2.61E-01 2.65E-01 -5.46E-02 3.76E-01
120 singlet -79.668403 7.03 56721 176.305 8.84E-03 2.10E-01 -4.10E-02 -7.25E-02 2.26E-01
121 singlet -79.668024 7.04 56804 176.047 1.14E-01 1.88E-01 -2.95E-01 7.34E-01 8.14E-01
122 singlet -79.667651 7.05 56885 175.794 9.89E-02 4.19E-01 -5.68E-01 2.69E-01 7.56E-01
123 singlet -79.667392 7.06 56942 175.618 1.44E-02 -1.54E-01 1.68E-01 -1.77E-01 2.89E-01
124 singlet -79.667173 7.07 56990 175.470 1.05E-01 -7.02E-02 5.34E-01 -5.63E-01 7.80E-01
125 singlet -79.667007 7.07 57027 175.358 1.28E-02 1.34E-01 2.33E-01 3.83E-02 2.72E-01
126 singlet -79.666530 7.08 57132 175.036 2.63E-02 -5.64E-02 -2.24E-01 3.13E-01 3.89E-01
127 singlet -79.666141 7.09 57217 174.775 1.33E-03 -4.26E-02 -7.24E-02 -2.50E-02 8.76E-02
128 singlet -79.665705 7.11 57313 174.484 6.39E-03 1.38E-02 -1.08E-01 1.57E-01 1.91E-01
129 singlet -79.665493 7.11 57359 174.342 6.73E-02 2.89E-03 5.57E-01 -2.75E-01 6.21E-01
130 singlet -79.665119 7.12 57441 174.093 7.97E-02 7.30E-03 4.82E-01 -4.73E-01 6.76E-01
131 singlet -79.664932 7.13 57482 173.969 1.32E-01 1.07E-01 -5.79E-01 6.40E-01 8.70E-01
132 singlet -79.664593 7.14 57557 173.743 4.52E-03 8.40E-02 -6.86E-02 1.18E-01 1.60E-01
133 singlet -79.664135 7.15 57657 173.441 6.00E-02 2.57E-01 -5.14E-01 1.08E-01 5.85E-01
134 singlet -79.663866 7.16 57716 173.264 3.40E-02 3.25E-01 3.07E-02 2.95E-01 4.40E-01
135 singlet -79.662693 7.19 57974 172.494 4.71E-03 -7.04E-02 -1.35E-01 -5.81E-02 1.63E-01
136 singlet -79.662592 7.19 57996 172.428 1.74E-02 3.84E-02 -2.90E-01 -1.13E-01 3.14E-01
137 singlet -79.661991 7.21 58128 172.037 1.25E-02 7.61E-02 1.66E-01 1.92E-01 2.66E-01
138 singlet -79.661668 7.22 58199 171.827 2.08E-02 2.09E-01 2.00E-01 1.85E-01 3.43E-01
139 singlet -79.661158 7.23 58311 171.497 7.66E-03 9.59E-02 7.47E-02 -1.68E-01 2.07E-01
140 singlet -79.661028 7.23 58339 171.414 1.58E-03 8.05E-02 -3.28E-02 -3.74E-02 9.47E-02
141 singlet -79.660834 7.24 58382 171.288 6.38E-03 -8.99E-02 -1.58E-01 5.18E-02 1.89E-01
142 singlet -79.660527 7.25 58449 171.091 1.85E-02 -1.11E-01 2.44E-01 -1.80E-01 3.23E-01
143 singlet -79.660087 7.26 58546 170.809 3.58E-02 4.71E-02 -4.46E-01 -9.15E-03 4.48E-01
144 singlet -79.659976 7.26 58570 170.738 1.06E-02 -6.08E-02 -1.85E-01 -1.46E-01 2.44E-01
145 singlet -79.659761 7.27 58617 170.600 6.14E-03 4.75E-02 1.71E-01 5.37E-02 1.85E-01
146 singlet -79.659356 7.28 58706 170.342 3.43E-02 1.97E-01 -3.32E-01 2.07E-01 4.38E-01
147 singlet -79.659063 7.29 58770 170.156 5.98E-03 -1.36E-01 3.36E-02 1.17E-01 1.83E-01
148 singlet -79.658783 7.29 58832 169.978 2.07E-02 -4.41E-02 2.55E-01 -2.20E-01 3.40E-01
149 singlet -79.658432 7.30 58909 169.756 1.03E-02 -6.56E-02 1.08E-01 2.04E-01 2.40E-01
150 singlet -79.657432 7.33 59128 169.126 3.65E-03 -3.67E-02 -1.63E-02 -1.36E-01 1.42E-01
151 singlet -79.656973 7.34 59229 168.838 6.83E-03 1.69E-01 8.55E-02 4.30E-02 1.94E-01
152 singlet -79.656902 7.35 59245 168.793 1.82E-02 2.97E-01 1.13E-01 1.62E-02 3.18E-01
153 singlet -79.656676 7.35 59294 168.652 3.32E-02 4.34E-02 -4.25E-01 4.46E-02 4.29E-01
154 singlet -79.656502 7.36 59332 168.544 6.81E-03 -1.05E-01 -1.50E-01 -6.43E-02 1.94E-01
155 singlet -79.656170 7.37 59405 168.337 4.80E-02 -3.12E-01 -3.63E-01 -1.90E-01 5.15E-01
156 singlet -79.655971 7.37 59449 168.213 2.81E-02 -3.24E-01 2.21E-01 -3.47E-02 3.94E-01
157 singlet -79.655220 7.39 59614 167.748 3.54E-02 -1.93E-01 -3.61E-01 1.67E-01 4.42E-01
158 singlet -79.654891 7.40 59686 167.545 8.02E-02 2.30E-01 -6.23E-01 2.01E-02 6.65E-01
159 singlet -79.654683 7.41 59732 167.417 2.21E-02 -5.85E-02 3.43E-01 2.91E-02 3.49E-01
160 singlet -79.653706 7.43 59946 166.818 1.26E-03 3.35E-02 4.32E-02 6.29E-02 8.34E-02
161 singlet -79.653312 7.44 60033 166.578 3.84E-03 -8.46E-02 -1.08E-01 4.54E-02 1.45E-01
162 singlet -79.652836 7.46 60137 166.289 9.15E-02 2.30E-01 -6.66E-01 -6.59E-02 7.07E-01
163 singlet -79.652666 7.46 60174 166.185 7.28E-03 -1.32E-01 -1.35E-01 6.25E-02 1.99E-01
164 singlet -79.652382 7.47 60237 166.014 5.91E-03 1.51E-01 -9.58E-02 1.37E-02 1.79E-01
165 singlet -79.652158 7.47 60286 165.878 3.20E-02 -3.78E-01 1.60E-01 -7.45E-02 4.18E-01
166 singlet -79.652130 7.48 60292 165.861 2.07E-02 -3.88E-02 -3.28E-01 6.27E-02 3.36E-01
167 singlet -79.651743 7.49 60377 165.628 2.22E-03 -9.17E-02 2.27E-02 5.65E-02 1.10E-01
168 singlet -79.651120 7.50 60514 165.254 4.48E-02 -1.39E-02 3.89E-01 3.02E-01 4.93E-01
169 singlet -79.650699 7.51 60606 165.002 1.42E-02 -6.22E-02 2.63E-01 -6.47E-02 2.78E-01
170 singlet -79.650451 7.52 60661 164.854 4.42E-02 2.09E-01 -4.08E-01 -1.72E-01 4.90E-01
171 singlet -79.650232 7.53 60709 164.723 2.50E-02 -1.30E-01 -3.42E-01 -3.94E-02 3.68E-01
172 singlet -79.649591 7.54 60849 164.343 2.56E-02 -1.11E-01 3.03E-01 1.84E-01 3.72E-01
173 singlet -79.649430 7.55 60885 164.247 3.10E-02 -6.95E-02 2.91E-01 2.78E-01 4.09E-01
174 singlet -79.649134 7.56 60949 164.072 9.67E-03 -2.15E-01 1.60E-02 7.40E-02 2.28E-01
175 singlet -79.648243 7.58 61145 163.547 1.49E-02 -2.54E-01 1.21E-01 2.47E-02 2.83E-01
176 singlet -79.647667 7.60 61271 163.210 4.68E-03 -2.32E-02 -1.37E-01 -7.47E-02 1.58E-01
177 singlet -79.647536 7.60 61300 163.133 1.57E-02 -1.12E-01 2.42E-01 1.15E-01 2.91E-01
178 singlet -79.647264 7.61 61360 162.974 3.84E-03 -4.99E-02 1.33E-01 1.42E-02 1.43E-01
179 singlet -79.646832 7.62 61455 162.723 1.87E-03 5.00E-02 7.33E-02 4.62E-02 1.00E-01
180 singlet -79.646530 7.63 61521 162.548 1.94E-02 3.04E-01 9.32E-02 5.39E-02 3.22E-01
181 singlet -79.646391 7.63 61551 162.467 2.25E-02 2.60E-02 -3.38E-01 7.53E-02 3.47E-01
182 singlet -79.645922 7.64 61654 162.196 1.23E-02 1.31E-01 -1.62E-01 1.49E-01 2.56E-01
183 singlet -79.645725 7.65 61698 162.082 2.54E-02 -3.26E-02 -3.47E-01 -1.18E-01 3.68E-01
184 singlet -79.645477 7.66 61752 161.940 1.35E-02 4.40E-02 2.41E-01 1.08E-01 2.69E-01
185 singlet -79.644885 7.67 61882 161.599 6.72E-03 7.86E-02 1.44E-01 -9.38E-02 1.89E-01
186 singlet -79.644780 7.68 61905 161.539 1.45E-03 -5.16E-02 7.11E-02 1.29E-04 8.79E-02
187 singlet -79.644583 7.68 61948 161.426 5.02E-03 6.79E-03 7.55E-02 -1.44E-01 1.63E-01
188 singlet -79.644106 7.69 62053 161.154 2.76E-02 -4.77E-02 -3.66E-01 9.98E-02 3.83E-01
189 singlet -79.642984 7.72 62299 160.517 5.70E-03 -1.69E-01 -2.27E-02 2.91E-02 1.73E-01
190 singlet -79.642480 7.74 62410 160.233 3.69E-03 5.82E-02 9.90E-02 7.92E-02 1.39E-01
191 singlet -79.641874 7.75 62543 159.892 3.22E-02 3.18E-01 2.24E-01 1.33E-01 4.12E-01
192 singlet -79.641627 7.76 62597 159.753 1.86E-02 1.22E-01 2.73E-01 -9.16E-02 3.13E-01
193 singlet -79.641270 7.77 62675 159.554 3.50E-03 3.30E-02 1.28E-01 -2.79E-02 1.35E-01
194 singlet -79.640935 7.78 62749 159.367 2.95E-03 1.35E-02 -6.14E-02 -1.07E-01 1.24E-01
195 singlet -79.640782 7.78 62783 159.281 2.00E-02 4.85E-03 -2.91E-01 -1.42E-01 3.24E-01
196 singlet -79.640573 7.79 62828 159.165 6.08E-03 -8.22E-03 1.78E-01 7.93E-03 1.78E-01
197 singlet -79.640323 7.80 62883 159.026 3.83E-03 -3.77E-02 -5.40E-02 -1.25E-01 1.41E-01
198 singlet -79.640170 7.80 62917 158.941 8.71E-02 6.68E-01 5.23E-02 8.17E-02 6.75E-01
199 singlet -79.640005 7.81 62953 158.850 6.24E-02 -4.71E-01 -2.77E-01 -1.64E-01 5.71E-01
200 singlet -79.639709 7.81 63018 158.686 8.10E-03 -1.65E-01 -9.78E-02 7.36E-02 2.05E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.96Osc. strength : 1.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9276 98a -1.3753 6.03
93a -6.9276 99a -1.1896 1.18
93a -6.9276 100a -1.1264 2.07
94a -6.8583 98a -1.3753 46.93
94a -6.8583 99a -1.1896 9.73
94a -6.8583 100a -1.1264 15.7
95a -6.8239 98a -1.3753 3.1
96a -6.7459 98a -1.3753 10.03
96a -6.7459 99a -1.1896 1.04
96a -6.7459 100a -1.1264 2.26

2 singlet∆E (eV): 3.97Osc. strength : 1.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8583 98a -1.3753 4.73
95a -6.8239 98a -1.3753 39.72
95a -6.8239 99a -1.1896 28.93
95a -6.8239 100a -1.1264 19.88
96a -6.7459 99a -1.1896 1.64
96a -6.7459 100a -1.1264 1.42

3 singlet∆E (eV): 4.34Osc. strength : 3.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 98a -1.3753 2.03
97a -6.4057 98a -1.3753 90.28
97a -6.4057 99a -1.1896 2.28
97a -6.4057 100a -1.1264 2.55

4 singlet∆E (eV): 4.41Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.4057 98a -1.3753 4.75
97a -6.4057 99a -1.1896 50.68
97a -6.4057 100a -1.1264 38.56

5 singlet∆E (eV): 4.63Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8583 98a -1.3753 1.1
96a -6.7459 98a -1.3753 13.33
96a -6.7459 99a -1.1896 2.35
96a -6.7459 100a -1.1264 1.31
97a -6.4057 99a -1.1896 32.56
97a -6.4057 100a -1.1264 43.49

6 singlet∆E (eV): 4.68Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 101a -0.8268 1.22
94a -6.8583 101a -0.8268 1.46
96a -6.7459 99a -1.1896 47.06
96a -6.7459 100a -1.1264 35.31
96a -6.7459 101a -0.8268 1.34
97a -6.4057 99a -1.1896 1.56
97a -6.4057 100a -1.1264 3.41
97a -6.4057 101a -0.8268 3.53

7 singlet∆E (eV): 4.75Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 101a -0.8268 1.11
93a -6.9276 98a -1.3753 8.06
93a -6.9276 99a -1.1896 2.05
93a -6.9276 100a -1.1264 1.22
94a -6.8583 99a -1.1896 5.47
94a -6.8583 100a -1.1264 9.31
94a -6.8583 101a -0.8268 1.13
96a -6.7459 98a -1.3753 12.21
96a -6.7459 101a -0.8268 1.79
97a -6.4057 99a -1.1896 1.64

8 singlet∆E (eV): 4.78Osc. strength : 6.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9276 98a -1.3753 19.35
94a -6.8583 99a -1.1896 6.6
94a -6.8583 100a -1.1264 3.61
95a -6.8239 98a -1.3753 2.39
96a -6.7459 98a -1.3753 41.1
96a -6.7459 99a -1.1896 1.43
97a -6.4057 99a -1.1896 3.19
97a -6.4057 100a -1.1264 2.21
97a -6.4057 101a -0.8268 10.09

9 singlet∆E (eV): 4.82Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9276 99a -1.1896 1.78
93a -6.9276 100a -1.1264 2.14
94a -6.8583 98a -1.3753 2.39
94a -6.8583 99a -1.1896 25.38
94a -6.8583 100a -1.1264 25.26
94a -6.8583 101a -0.8268 7.49
95a -6.8239 101a -0.8268 1.19
96a -6.7459 99a -1.1896 7.37
96a -6.7459 101a -0.8268 2.17
97a -6.4057 101a -0.8268 20.05

10 singlet∆E (eV): 4.83Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.8239 99a -1.1896 38.41
95a -6.8239 100a -1.1264 31.56
95a -6.8239 101a -0.8268 21.66
96a -6.7459 101a -0.8268 3.1

11 singlet∆E (eV): 4.90Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9276 99a -1.1896 3.37
93a -6.9276 100a -1.1264 1.41
93a -6.9276 103a -0.5238 1.27
94a -6.8583 100a -1.1264 1.33
96a -6.7459 99a -1.1896 1.18
96a -6.7459 100a -1.1264 2.53
96a -6.7459 102a -0.6824 1.1
96a -6.7459 103a -0.5238 2.45
97a -6.4057 102a -0.6824 79.17

12 singlet∆E (eV): 4.91Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9276 98a -1.3753 10.32
93a -6.9276 99a -1.1896 41.7
93a -6.9276 100a -1.1264 13.15
96a -6.7459 98a -1.3753 1.39
96a -6.7459 99a -1.1896 4.97
96a -6.7459 100a -1.1264 8.57
96a -6.7459 101a -0.8268 2.29
97a -6.4057 101a -0.8268 8.74

13 singlet∆E (eV): 4.95Osc. strength : 9.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9276 98a -1.3753 11.64
93a -6.9276 99a -1.1896 9.82
93a -6.9276 100a -1.1264 16.02
94a -6.8583 98a -1.3753 1.83
94a -6.8583 101a -0.8268 2.47
96a -6.7459 98a -1.3753 1.79
96a -6.7459 99a -1.1896 17.33
96a -6.7459 100a -1.1264 15.78
96a -6.7459 101a -0.8268 6.13
97a -6.4057 102a -0.6824 6.42

14 singlet∆E (eV): 4.99Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 98a -1.3753 1.3
92a -7.2140 98a -1.3753 1.7
93a -6.9276 98a -1.3753 29.75
93a -6.9276 101a -0.8268 1.55
94a -6.8583 98a -1.3753 12.54
94a -6.8583 100a -1.1264 2.26
96a -6.7459 98a -1.3753 6.62
96a -6.7459 99a -1.1896 8.4
96a -6.7459 100a -1.1264 18.93
97a -6.4057 99a -1.1896 1.24

15 singlet∆E (eV): 5.06Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9276 102a -0.6824 2.91
94a -6.8583 102a -0.6824 3.64
96a -6.7459 102a -0.6824 10.42
97a -6.4057 103a -0.5238 74.46

16 singlet∆E (eV): 5.06Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 99a -1.1896 2.49
91a -7.4326 100a -1.1264 1.74
92a -7.2140 98a -1.3753 1
92a -7.2140 99a -1.1896 1.16
92a -7.2140 100a -1.1264 1.59
93a -6.9276 98a -1.3753 2.67
94a -6.8583 101a -0.8268 4.37
95a -6.8239 98a -1.3753 2.81
95a -6.8239 99a -1.1896 1.3
95a -6.8239 101a -0.8268 3.08

17 singlet∆E (eV): 5.10Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8583 98a -1.3753 1.01
94a -6.8583 99a -1.1896 1.41
94a -6.8583 100a -1.1264 1.03
95a -6.8239 98a -1.3753 47.25
95a -6.8239 99a -1.1896 21.09
95a -6.8239 100a -1.1264 18.4
95a -6.8239 101a -0.8268 3.62
96a -6.7459 98a -1.3753 1.57

18 singlet∆E (eV): 5.14Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2140 99a -1.1896 2.09
92a -7.2140 100a -1.1264 1.15
93a -6.9276 99a -1.1896 18.84
93a -6.9276 100a -1.1264 40.86
93a -6.9276 101a -0.8268 3.18
94a -6.8583 99a -1.1896 10.59
94a -6.8583 100a -1.1264 8.92
95a -6.8239 99a -1.1896 1.12
95a -6.8239 100a -1.1264 1.23

19 singlet∆E (eV): 5.17Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2140 98a -1.3753 8.07
93a -6.9276 98a -1.3753 3.78
93a -6.9276 99a -1.1896 8.15
93a -6.9276 100a -1.1264 4.38
93a -6.9276 101a -0.8268 1.9
94a -6.8583 98a -1.3753 19.86
94a -6.8583 99a -1.1896 29.36
94a -6.8583 100a -1.1264 12.51
94a -6.8583 102a -0.6824 3.8
94a -6.8583 103a -0.5238 1.02

20 singlet∆E (eV): 5.21Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 99a -1.1896 2.22
91a -7.4326 100a -1.1264 2.51
92a -7.2140 98a -1.3753 33.1
92a -7.2140 100a -1.1264 1.84
92a -7.2140 101a -0.8268 2.5
93a -6.9276 101a -0.8268 36.03
94a -6.8583 100a -1.1264 2.67
94a -6.8583 101a -0.8268 4.73
96a -6.7459 101a -0.8268 5.45
97a -6.4057 104a -0.3911 1.77

21 singlet∆E (eV): 5.23Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2140 98a -1.3753 43.68
92a -7.2140 99a -1.1896 4.71
93a -6.9276 98a -1.3753 2.29
93a -6.9276 99a -1.1896 5.6
93a -6.9276 100a -1.1264 3.35
93a -6.9276 101a -0.8268 11.19
94a -6.8583 99a -1.1896 2.49
94a -6.8583 101a -0.8268 3.76
96a -6.7459 98a -1.3753 1.53
96a -6.7459 101a -0.8268 1.41

22 singlet∆E (eV): 5.24Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 104a -0.3911 1.24
92a -7.2140 98a -1.3753 2.04
92a -7.2140 99a -1.1896 6.21
92a -7.2140 100a -1.1264 2.71
93a -6.9276 100a -1.1264 3.48
93a -6.9276 101a -0.8268 3.22
97a -6.4057 104a -0.3911 76.18

23 singlet∆E (eV): 5.27Osc. strength : 1.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 99a -1.1896 1.35
91a -7.4326 100a -1.1264 1.19
92a -7.2140 98a -1.3753 2.22
92a -7.2140 99a -1.1896 53.81
92a -7.2140 100a -1.1264 17.62
93a -6.9276 100a -1.1264 1.18
93a -6.9276 101a -0.8268 6.66
94a -6.8583 101a -0.8268 3.14
94a -6.8583 102a -0.6824 1.38
96a -6.7459 102a -0.6824 1.31

24 singlet∆E (eV): 5.31Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 98a -1.3753 1.03
91a -7.4326 98a -1.3753 2.84
92a -7.2140 98a -1.3753 1.31
92a -7.2140 100a -1.1264 2.01
93a -6.9276 100a -1.1264 1.18
93a -6.9276 102a -0.6824 3.59
93a -6.9276 103a -0.5238 1.41
94a -6.8583 98a -1.3753 2.79
94a -6.8583 99a -1.1896 1.64
94a -6.8583 101a -0.8268 1.18

25 singlet∆E (eV): 5.33Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 98a -1.3753 4.87
91a -7.4326 99a -1.1896 1.45
94a -6.8583 102a -0.6824 4.16
95a -6.8239 102a -0.6824 34.27
95a -6.8239 103a -0.5238 40.15
95a -6.8239 105a 0.0380 1.38
96a -6.7459 102a -0.6824 1.42
96a -6.7459 103a -0.5238 2.09

26 singlet∆E (eV): 5.36Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8583 100a -1.1264 1.4
95a -6.8239 99a -1.1896 4.06
95a -6.8239 100a -1.1264 23.74
95a -6.8239 101a -0.8268 65.42
96a -6.7459 101a -0.8268 1.07

27 singlet∆E (eV): 5.42Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 103a -0.5238 1.03
94a -6.8583 102a -0.6824 16.16
94a -6.8583 103a -0.5238 2.93
95a -6.8239 102a -0.6824 6.19
96a -6.7459 102a -0.6824 46.59
96a -6.7459 103a -0.5238 1.08
97a -6.4057 102a -0.6824 3.15
97a -6.4057 103a -0.5238 13.39
97a -6.4057 105a 0.0380 2.05

28 singlet∆E (eV): 5.45Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 98a -1.3753 17.07
92a -7.2140 99a -1.1896 12.01
92a -7.2140 100a -1.1264 27.3
93a -6.9276 100a -1.1264 2.56
93a -6.9276 101a -0.8268 5.32
94a -6.8583 100a -1.1264 3.43
94a -6.8583 101a -0.8268 24.77

29 singlet∆E (eV): 5.45Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 98a -1.3753 3.69
92a -7.2140 99a -1.1896 12.91
92a -7.2140 100a -1.1264 39.24
93a -6.9276 101a -0.8268 8.76
94a -6.8583 100a -1.1264 3.9
94a -6.8583 101a -0.8268 22.81
96a -6.7459 101a -0.8268 1.23

30 singlet∆E (eV): 5.47Osc. strength : 2.95E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 98a -1.3753 59.22
92a -7.2140 100a -1.1264 1.04
93a -6.9276 101a -0.8268 5.38
94a -6.8583 100a -1.1264 3.85
94a -6.8583 101a -0.8268 12.14
94a -6.8583 102a -0.6824 3.41
95a -6.8239 102a -0.6824 1.34
97a -6.4057 98a -1.3753 1.34

31 singlet∆E (eV): 5.55Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5409 100a -1.1264 1.55
91a -7.4326 99a -1.1896 45.5
91a -7.4326 100a -1.1264 8.31
92a -7.2140 101a -0.8268 21.04
93a -6.9276 101a -0.8268 9.78
94a -6.8583 101a -0.8268 2.55

32 singlet∆E (eV): 5.57Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 99a -1.1896 1.18
91a -7.4326 102a -0.6824 4.73
91a -7.4326 103a -0.5238 1.11
92a -7.2140 102a -0.6824 1.62
93a -6.9276 103a -0.5238 3.29
94a -6.8583 103a -0.5238 5.68
95a -6.8239 103a -0.5238 3.2
96a -6.7459 102a -0.6824 2.33
96a -6.7459 103a -0.5238 62.55
97a -6.4057 102a -0.6824 2.08

33 singlet∆E (eV): 5.57Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2140 101a -0.8268 2.02
93a -6.9276 102a -0.6824 61.02
93a -6.9276 103a -0.5238 5.89
93a -6.9276 106a 0.0801 1.83
94a -6.8583 102a -0.6824 3.56
94a -6.8583 103a -0.5238 2.26
96a -6.7459 102a -0.6824 4.45
96a -6.7459 103a -0.5238 2.13
96a -6.7459 104a -0.3911 1.21
97a -6.4057 103a -0.5238 2.42

34 singlet∆E (eV): 5.63Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 99a -1.1896 25.17
92a -7.2140 101a -0.8268 62.51
93a -6.9276 102a -0.6824 1.29
96a -6.7459 101a -0.8268 1.57

35 singlet∆E (eV): 5.67Osc. strength : 7.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 98a -1.3753 23.93
91a -7.4326 99a -1.1896 3.43
91a -7.4326 100a -1.1264 47.32
92a -7.2140 101a -0.8268 2.63
94a -6.8583 105a 0.0380 1.3
95a -6.8239 102a -0.6824 2
96a -6.7459 104a -0.3911 2.65

36 singlet∆E (eV): 5.68Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 104a -0.3911 1.38
91a -7.4326 100a -1.1264 2.34
93a -6.9276 104a -0.3911 6.57
94a -6.8583 104a -0.3911 5.58
95a -6.8239 104a -0.3911 1.16
96a -6.7459 102a -0.6824 1.24
96a -6.7459 104a -0.3911 41.42
97a -6.4057 105a 0.0380 25.71
97a -6.4057 106a 0.0801 1.94

37 singlet∆E (eV): 5.72Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9276 103a -0.5238 13.42
94a -6.8583 103a -0.5238 1.8
96a -6.7459 103a -0.5238 7.2
96a -6.7459 104a -0.3911 5.45
97a -6.4057 105a 0.0380 5.62
97a -6.4057 106a 0.0801 42.29
97a -6.4057 107a 0.1933 9.82

38 singlet∆E (eV): 5.74Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 98a -1.3753 31.66
90a -7.7675 99a -1.1896 2.1
91a -7.4326 99a -1.1896 2.93
91a -7.4326 100a -1.1264 9.23
91a -7.4326 102a -0.6824 1.94
93a -6.9276 103a -0.5238 5.44
93a -6.9276 104a -0.3911 1.25
96a -6.7459 104a -0.3911 3.08
96a -6.7459 105a 0.0380 1.82
97a -6.4057 105a 0.0380 14.11

39 singlet∆E (eV): 5.74Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 98a -1.3753 28.63
91a -7.4326 99a -1.1896 3.59
91a -7.4326 100a -1.1264 11.37
91a -7.4326 102a -0.6824 1.21
93a -6.9276 102a -0.6824 1.37
93a -6.9276 103a -0.5238 1.83
93a -6.9276 104a -0.3911 1.8
94a -6.8583 104a -0.3911 1.02
96a -6.7459 104a -0.3911 4.6
96a -6.7459 105a 0.0380 2.46

40 singlet∆E (eV): 5.76Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 98a -1.3753 1.7
91a -7.4326 102a -0.6824 1.76
92a -7.2140 102a -0.6824 1.56
93a -6.9276 102a -0.6824 14.88
93a -6.9276 103a -0.5238 28.12
94a -6.8583 103a -0.5238 4.12
95a -6.8239 102a -0.6824 2.04
95a -6.8239 103a -0.5238 1.06
96a -6.7459 103a -0.5238 8.56
96a -6.7459 104a -0.3911 10.06

41 singlet∆E (eV): 5.77Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 99a -1.1896 1.59
91a -7.4326 100a -1.1264 1.44
93a -6.9276 103a -0.5238 2.33
94a -6.8583 102a -0.6824 1.51
94a -6.8583 103a -0.5238 2.18
95a -6.8239 102a -0.6824 42.58
95a -6.8239 103a -0.5238 41.85

42 singlet∆E (eV): 5.81Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 99a -1.1896 10.82
88a -8.6019 100a -1.1264 23.35
88a -8.6019 101a -0.8268 12.03
89a -8.5409 99a -1.1896 8.17
89a -8.5409 100a -1.1264 14.28
89a -8.5409 101a -0.8268 5.44
90a -7.7675 99a -1.1896 7.12
91a -7.4326 101a -0.8268 3.93
96a -6.7459 101a -0.8268 1.67

43 singlet∆E (eV): 5.84Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 98a -1.3753 1.22
88a -8.6019 99a -1.1896 1.57
88a -8.6019 100a -1.1264 5.21
88a -8.6019 101a -0.8268 7.18
89a -8.5409 98a -1.3753 3.39
89a -8.5409 99a -1.1896 7.51
89a -8.5409 100a -1.1264 19.69
89a -8.5409 101a -0.8268 14.85
90a -7.7675 98a -1.3753 1.03
90a -7.7675 99a -1.1896 9.42

44 singlet∆E (eV): 5.85Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 99a -1.1896 2.43
88a -8.6019 100a -1.1264 6.41
89a -8.5409 98a -1.3753 1.66
89a -8.5409 99a -1.1896 1.21
89a -8.5409 100a -1.1264 3.34
89a -8.5409 101a -0.8268 9.03
90a -7.7675 99a -1.1896 13.63
91a -7.4326 101a -0.8268 2.02
91a -7.4326 102a -0.6824 1.22
92a -7.2140 102a -0.6824 10.33

45 singlet∆E (eV): 5.86Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 99a -1.1896 1.15
88a -8.6019 100a -1.1264 2.44
89a -8.5409 101a -0.8268 1.62
90a -7.7675 99a -1.1896 23.98
91a -7.4326 101a -0.8268 6.12
91a -7.4326 102a -0.6824 1.51
92a -7.2140 102a -0.6824 1.13
93a -6.9276 103a -0.5238 11.84
93a -6.9276 104a -0.3911 1.33
94a -6.8583 102a -0.6824 6.22

46 singlet∆E (eV): 5.89Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 99a -1.1896 3.11
92a -7.2140 102a -0.6824 37.25
92a -7.2140 103a -0.5238 2.24
92a -7.2140 104a -0.3911 6.56
93a -6.9276 103a -0.5238 11.26
93a -6.9276 104a -0.3911 5.02
94a -6.8583 102a -0.6824 3.37
94a -6.8583 103a -0.5238 9.98
94a -6.8583 104a -0.3911 3.82
96a -6.7459 103a -0.5238 1.79

47 singlet∆E (eV): 5.91Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 100a -1.1264 1.46
89a -8.5409 101a -0.8268 1.29
90a -7.7675 99a -1.1896 8.3
90a -7.7675 102a -0.6824 1.03
90a -7.7675 103a -0.5238 2.21
91a -7.4326 101a -0.8268 4.82
91a -7.4326 102a -0.6824 15.74
92a -7.2140 103a -0.5238 1.01
92a -7.2140 104a -0.3911 3.09
93a -6.9276 103a -0.5238 2.6

48 singlet∆E (eV): 5.92Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 100a -1.1264 1.35
91a -7.4326 102a -0.6824 2.13
92a -7.2140 102a -0.6824 2.64
92a -7.2140 103a -0.5238 1.17
94a -6.8583 104a -0.3911 2.63
95a -6.8239 103a -0.5238 1.26
95a -6.8239 104a -0.3911 73.67
96a -6.7459 104a -0.3911 5.55
96a -6.7459 105a 0.0380 1.02

49 singlet∆E (eV): 5.93Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 100a -1.1264 1.86
90a -7.7675 102a -0.6824 2.55
91a -7.4326 101a -0.8268 1.01
91a -7.4326 102a -0.6824 3.22
91a -7.4326 103a -0.5238 1.6
92a -7.2140 102a -0.6824 5.97
92a -7.2140 104a -0.3911 3.32
93a -6.9276 102a -0.6824 1.6
93a -6.9276 107a 0.1933 1.41
94a -6.8583 103a -0.5238 1.29

50 singlet∆E (eV): 5.95Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 99a -1.1896 5.37
90a -7.7675 100a -1.1264 58.3
91a -7.4326 98a -1.3753 1.8
91a -7.4326 101a -0.8268 13.44
92a -7.2140 102a -0.6824 3.55
94a -6.8583 104a -0.3911 1.65
95a -6.8239 104a -0.3911 2.35
96a -6.7459 105a 0.0380 1.62

51 singlet∆E (eV): 5.95Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 101a -0.8268 4.33
91a -7.4326 102a -0.6824 3.05
92a -7.2140 102a -0.6824 5.99
92a -7.2140 103a -0.5238 2.86
93a -6.9276 107a 0.1933 1.15
94a -6.8583 104a -0.3911 42.92
95a -6.8239 104a -0.3911 10.91
96a -6.7459 104a -0.3911 3.84
96a -6.7459 105a 0.0380 4.91
96a -6.7459 107a 0.1933 1.44

52 singlet∆E (eV): 5.99Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 100a -1.1264 1.33
90a -7.7675 102a -0.6824 6.7
91a -7.4326 101a -0.8268 4.57
91a -7.4326 103a -0.5238 14.45
92a -7.2140 102a -0.6824 2.16
92a -7.2140 103a -0.5238 1.97
92a -7.2140 104a -0.3911 5.87
93a -6.9276 102a -0.6824 1.51
93a -6.9276 104a -0.3911 10.63
93a -6.9276 107a 0.1933 1.11

53 singlet∆E (eV): 6.00Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 99a -1.1896 3.17
90a -7.7675 102a -0.6824 2.26
91a -7.4326 101a -0.8268 8.01
91a -7.4326 102a -0.6824 3.25
91a -7.4326 103a -0.5238 1.41
92a -7.2140 102a -0.6824 2.57
92a -7.2140 103a -0.5238 11.26
92a -7.2140 104a -0.3911 7.21
93a -6.9276 104a -0.3911 4.51
93a -6.9276 105a 0.0380 1.84

54 singlet∆E (eV): 6.02Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 100a -1.1264 1.04
90a -7.7675 102a -0.6824 3.65
90a -7.7675 103a -0.5238 1.28
91a -7.4326 101a -0.8268 3.17
91a -7.4326 102a -0.6824 3.56
91a -7.4326 103a -0.5238 10.97
92a -7.2140 103a -0.5238 7.26
92a -7.2140 104a -0.3911 13.04
93a -6.9276 103a -0.5238 3.01
93a -6.9276 104a -0.3911 5.08

55 singlet∆E (eV): 6.03Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 5.35
87a -8.7798 99a -1.1896 3.97
87a -8.7798 100a -1.1264 2.9
89a -8.5409 98a -1.3753 5.7
90a -7.7675 99a -1.1896 5.18
90a -7.7675 100a -1.1264 6.93
90a -7.7675 102a -0.6824 1.16
90a -7.7675 103a -0.5238 1.03
91a -7.4326 101a -0.8268 19.26
91a -7.4326 102a -0.6824 8.55

56 singlet∆E (eV): 6.06Osc. strength : 7.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 102a -0.6824 1.43
91a -7.4326 103a -0.5238 1.67
92a -7.2140 103a -0.5238 2.31
93a -6.9276 106a 0.0801 9.62
93a -6.9276 107a 0.1933 5.99
94a -6.8583 105a 0.0380 1.16
96a -6.7459 102a -0.6824 1.08
96a -6.7459 105a 0.0380 7.6
96a -6.7459 106a 0.0801 38.6
96a -6.7459 107a 0.1933 1.86

57 singlet∆E (eV): 6.09Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 102a -0.6824 1.08
91a -7.4326 102a -0.6824 11.01
92a -7.2140 103a -0.5238 6.05
93a -6.9276 104a -0.3911 3.62
93a -6.9276 106a 0.0801 6.08
94a -6.8583 105a 0.0380 8.53
95a -6.8239 105a 0.0380 5.72
95a -6.8239 106a 0.0801 1.73
95a -6.8239 107a 0.1933 2.46
96a -6.7459 107a 0.1933 2.58

58 singlet∆E (eV): 6.10Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5409 98a -1.3753 1.1
90a -7.7675 100a -1.1264 1.34
90a -7.7675 101a -0.8268 4.11
92a -7.2140 102a -0.6824 1.33
92a -7.2140 103a -0.5238 4.61
93a -6.9276 105a 0.0380 3.56
93a -6.9276 107a 0.1933 2
94a -6.8583 102a -0.6824 1.24
94a -6.8583 105a 0.0380 35.99
94a -6.8583 106a 0.0801 4.46

59 singlet∆E (eV): 6.11Osc. strength : 7.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 102a -0.6824 5.87
92a -7.2140 103a -0.5238 2.36
92a -7.2140 104a -0.3911 5.77
93a -6.9276 104a -0.3911 24.56
93a -6.9276 105a 0.0380 2.24
93a -6.9276 106a 0.0801 3.06
93a -6.9276 108a 0.3763 1.19
94a -6.8583 104a -0.3911 1.07
94a -6.8583 105a 0.0380 1.15
96a -6.7459 104a -0.3911 4.49

60 singlet∆E (eV): 6.12Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 98a -1.3753 2.57
89a -8.5409 98a -1.3753 6.4
90a -7.7675 100a -1.1264 1.59
92a -7.2140 103a -0.5238 1.73
92a -7.2140 104a -0.3911 1.59
93a -6.9276 104a -0.3911 3.71
93a -6.9276 106a 0.0801 1.32
94a -6.8583 106a 0.0801 1.75
95a -6.8239 102a -0.6824 1.13
95a -6.8239 104a -0.3911 2.48

61 singlet∆E (eV): 6.13Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 101a -0.8268 5.58
90a -7.7675 102a -0.6824 6.49
91a -7.4326 102a -0.6824 9.7
91a -7.4326 103a -0.5238 10.39
92a -7.2140 102a -0.6824 6.75
92a -7.2140 103a -0.5238 34.7
92a -7.2140 107a 0.1933 3.11
92a -7.2140 108a 0.3763 1.42
93a -6.9276 104a -0.3911 1.74
93a -6.9276 106a 0.0801 1.37

62 singlet∆E (eV): 6.15Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 5.93
88a -8.6019 98a -1.3753 16.26
89a -8.5409 99a -1.1896 10.63
89a -8.5409 100a -1.1264 2.32
90a -7.7675 101a -0.8268 27.71
90a -7.7675 102a -0.6824 2.56
91a -7.4326 103a -0.5238 3.79
92a -7.2140 103a -0.5238 4.94
92a -7.2140 104a -0.3911 2.92
93a -6.9276 104a -0.3911 1.68

63 singlet∆E (eV): 6.16Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 1.69
88a -8.6019 98a -1.3753 13.24
88a -8.6019 99a -1.1896 8.54
88a -8.6019 100a -1.1264 1.8
89a -8.5409 98a -1.3753 22.53
91a -7.4326 101a -0.8268 1.21
91a -7.4326 103a -0.5238 1.04
92a -7.2140 104a -0.3911 4.03
93a -6.9276 104a -0.3911 2.35
93a -6.9276 105a 0.0380 1.12

64 singlet∆E (eV): 6.18Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 5.19
87a -8.7798 98a -1.3753 1.54
88a -8.6019 99a -1.1896 8.48
88a -8.6019 100a -1.1264 1.05
89a -8.5409 98a -1.3753 18.63
89a -8.5409 99a -1.1896 4.32
90a -7.7675 100a -1.1264 3.2
90a -7.7675 101a -0.8268 12.2
91a -7.4326 101a -0.8268 2.6
92a -7.2140 104a -0.3911 4.11

65 singlet∆E (eV): 6.19Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 1.57
86a -8.9992 100a -1.1264 1.62
87a -8.7798 98a -1.3753 2.73
88a -8.6019 98a -1.3753 31.69
88a -8.6019 99a -1.1896 1.36
89a -8.5409 98a -1.3753 6.95
89a -8.5409 99a -1.1896 18.69
89a -8.5409 100a -1.1264 2.09
90a -7.7675 101a -0.8268 27

66 singlet∆E (eV): 6.23Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 103a -0.5238 2.7
92a -7.2140 104a -0.3911 2.5
93a -6.9276 105a 0.0380 1.16
93a -6.9276 107a 0.1933 1.56
94a -6.8583 105a 0.0380 5.6
95a -6.8239 105a 0.0380 3.19
96a -6.7459 105a 0.0380 28.73
96a -6.7459 106a 0.0801 5.37
96a -6.7459 107a 0.1933 3.66
96a -6.7459 108a 0.3763 2.93

67 singlet∆E (eV): 6.26Osc. strength : 7.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 102a -0.6824 1.62
91a -7.4326 105a 0.0380 2.26
92a -7.2140 106a 0.0801 1.57
92a -7.2140 107a 0.1933 1.98
93a -6.9276 105a 0.0380 1.66
93a -6.9276 106a 0.0801 22.46
93a -6.9276 107a 0.1933 3.7
94a -6.8583 106a 0.0801 7.56
94a -6.8583 107a 0.1933 1.66
96a -6.7459 106a 0.0801 12.11

68 singlet∆E (eV): 6.28Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 107a 0.1933 1.21
92a -7.2140 103a -0.5238 5.37
92a -7.2140 105a 0.0380 2.54
92a -7.2140 106a 0.0801 2.8
92a -7.2140 107a 0.1933 13.63
92a -7.2140 108a 0.3763 5.14
92a -7.2140 109a 0.5016 1.49
92a -7.2140 112a 0.7586 2.01
92a -7.2140 118a 1.3555 1.29
93a -6.9276 105a 0.0380 21.65

69 singlet∆E (eV): 6.28Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2140 103a -0.5238 1.13
92a -7.2140 105a 0.0380 2.82
92a -7.2140 107a 0.1933 7.61
92a -7.2140 108a 0.3763 2.36
92a -7.2140 109a 0.5016 1.25
92a -7.2140 112a 0.7586 1.14
93a -6.9276 105a 0.0380 2.57
93a -6.9276 107a 0.1933 5.57
93a -6.9276 108a 0.3763 1.17
94a -6.8583 107a 0.1933 1.9

70 singlet∆E (eV): 6.35Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 102a -0.6824 5.82
91a -7.4326 103a -0.5238 6.1
91a -7.4326 105a 0.0380 2.03
92a -7.2140 102a -0.6824 1.51
92a -7.2140 105a 0.0380 3.72
92a -7.2140 106a 0.0801 3.88
93a -6.9276 106a 0.0801 6.28
93a -6.9276 108a 0.3763 1.95
94a -6.8583 106a 0.0801 3.51
94a -6.8583 108a 0.3763 2.51

71 singlet∆E (eV): 6.36Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9276 105a 0.0380 2.92
94a -6.8583 105a 0.0380 3.34
94a -6.8583 107a 0.1933 1.76
95a -6.8239 103a -0.5238 1.45
95a -6.8239 105a 0.0380 8.25
95a -6.8239 106a 0.0801 51.68
95a -6.8239 107a 0.1933 4.84
95a -6.8239 109a 0.5016 1.16
95a -6.8239 110a 0.6393 7.29
95a -6.8239 111a 0.7233 1.96

72 singlet∆E (eV): 6.37Osc. strength : 7.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 103a -0.5238 2.1
92a -7.2140 107a 0.1933 3.33
93a -6.9276 105a 0.0380 28.99
93a -6.9276 107a 0.1933 4.93
94a -6.8583 105a 0.0380 4.05
94a -6.8583 106a 0.0801 2.15
94a -6.8583 107a 0.1933 1.41
95a -6.8239 105a 0.0380 1.49
95a -6.8239 106a 0.0801 7.35
95a -6.8239 107a 0.1933 1.19

73 singlet∆E (eV): 6.38Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 102a -0.6824 6.62
90a -7.7675 103a -0.5238 1.73
91a -7.4326 102a -0.6824 3.2
91a -7.4326 103a -0.5238 3.64
91a -7.4326 104a -0.3911 20.24
92a -7.2140 102a -0.6824 1.14
92a -7.2140 106a 0.0801 8.46
92a -7.2140 108a 0.3763 1.6
93a -6.9276 106a 0.0801 7.07
94a -6.8583 106a 0.0801 14.26

74 singlet∆E (eV): 6.39Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 102a -0.6824 7.1
90a -7.7675 103a -0.5238 1.71
91a -7.4326 102a -0.6824 2.22
91a -7.4326 103a -0.5238 2.34
91a -7.4326 104a -0.3911 26.07
93a -6.9276 105a 0.0380 2.7
93a -6.9276 106a 0.0801 3.75
93a -6.9276 107a 0.1933 1.54
93a -6.9276 108a 0.3763 1.6
94a -6.8583 105a 0.0380 1.04

75 singlet∆E (eV): 6.41Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 102a -0.6824 15.41
90a -7.7675 103a -0.5238 1.38
91a -7.4326 102a -0.6824 2.62
91a -7.4326 103a -0.5238 9.91
91a -7.4326 104a -0.3911 33.54
93a -6.9276 105a 0.0380 2.19
96a -6.7459 107a 0.1933 4.62
96a -6.7459 109a 0.5016 2
97a -6.4057 111a 0.7233 13.1
97a -6.4057 112a 0.7586 3.61

76 singlet∆E (eV): 6.42Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 1.29
90a -7.7675 102a -0.6824 4.99
91a -7.4326 103a -0.5238 2.79
91a -7.4326 104a -0.3911 8.35
92a -7.2140 106a 0.0801 7.09
93a -6.9276 107a 0.1933 2.39
94a -6.8583 106a 0.0801 2.12
97a -6.4057 111a 0.7233 26.64
97a -6.4057 112a 0.7586 26.49

77 singlet∆E (eV): 6.44Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 102a -0.6824 12.7
91a -7.4326 103a -0.5238 1.3
91a -7.4326 104a -0.3911 1.5
92a -7.2140 106a 0.0801 16.58
92a -7.2140 108a 0.3763 1.94
93a -6.9276 105a 0.0380 2.93
93a -6.9276 107a 0.1933 2.36
94a -6.8583 106a 0.0801 1.44
96a -6.7459 108a 0.3763 3.41
96a -6.7459 109a 0.5016 3.84

78 singlet∆E (eV): 6.47Osc. strength : 1.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2140 106a 0.0801 1.09
94a -6.8583 105a 0.0380 1.05
95a -6.8239 105a 0.0380 26.78
95a -6.8239 107a 0.1933 49.23
95a -6.8239 108a 0.3763 2.03
95a -6.8239 109a 0.5016 7
95a -6.8239 111a 0.7233 2.69

79 singlet∆E (eV): 6.49Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 4.35
88a -8.6019 98a -1.3753 1.57
89a -8.5409 99a -1.1896 2.03
90a -7.7675 102a -0.6824 1.63
92a -7.2140 106a 0.0801 2.11
93a -6.9276 105a 0.0380 4.36
93a -6.9276 107a 0.1933 2.06
93a -6.9276 108a 0.3763 2.59
94a -6.8583 107a 0.1933 2.63
94a -6.8583 109a 0.5016 1.65

80 singlet∆E (eV): 6.52Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 9.01
88a -8.6019 98a -1.3753 11.45
88a -8.6019 101a -0.8268 5.43
89a -8.5409 98a -1.3753 3
89a -8.5409 99a -1.1896 17.82
89a -8.5409 100a -1.1264 3.78
89a -8.5409 101a -0.8268 1.5
90a -7.7675 101a -0.8268 4.12
91a -7.4326 105a 0.0380 1.34
93a -6.9276 106a 0.0801 1.47

81 singlet∆E (eV): 6.52Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 1.15
88a -8.6019 98a -1.3753 1.39
89a -8.5409 99a -1.1896 2.79
91a -7.4326 105a 0.0380 1.98
92a -7.2140 105a 0.0380 3.33
92a -7.2140 106a 0.0801 18.78
92a -7.2140 107a 0.1933 3.21
93a -6.9276 106a 0.0801 4.98
93a -6.9276 107a 0.1933 1.34
93a -6.9276 108a 0.3763 1.37

82 singlet∆E (eV): 6.55Osc. strength : 2.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 98a -1.3753 1.23
89a -8.5409 99a -1.1896 2.37
90a -7.7675 102a -0.6824 2.69
90a -7.7675 103a -0.5238 41.64
90a -7.7675 105a 0.0380 1.03
91a -7.4326 102a -0.6824 2.3
91a -7.4326 103a -0.5238 2.38
91a -7.4326 106a 0.0801 2.06
91a -7.4326 107a 0.1933 1.61
93a -6.9276 108a 0.3763 1.19

83 singlet∆E (eV): 6.55Osc. strength : 5.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 98a -1.3753 1.8
89a -8.5409 99a -1.1896 3.39
90a -7.7675 103a -0.5238 18.95
91a -7.4326 103a -0.5238 1.85
91a -7.4326 106a 0.0801 1.6
92a -7.2140 106a 0.0801 5.53
93a -6.9276 109a 0.5016 1.26
94a -6.8583 105a 0.0380 1.89
94a -6.8583 106a 0.0801 2.97
94a -6.8583 107a 0.1933 20.9

84 singlet∆E (eV): 6.58Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 5.15
88a -8.6019 99a -1.1896 11.34
89a -8.5409 98a -1.3753 6.34
89a -8.5409 99a -1.1896 3.61
89a -8.5409 101a -0.8268 5.4
90a -7.7675 103a -0.5238 1.28
91a -7.4326 105a 0.0380 1.55
92a -7.2140 105a 0.0380 4.58
92a -7.2140 106a 0.0801 1.42
93a -6.9276 107a 0.1933 11.66

85 singlet∆E (eV): 6.59Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 1.26
88a -8.6019 99a -1.1896 2.54
89a -8.5409 98a -1.3753 1.26
89a -8.5409 101a -0.8268 1.34
90a -7.7675 103a -0.5238 1.36
90a -7.7675 104a -0.3911 1.08
91a -7.4326 103a -0.5238 1.2
92a -7.2140 105a 0.0380 1.55
93a -6.9276 109a 0.5016 1.97
93a -6.9276 110a 0.6393 2.63

86 singlet∆E (eV): 6.61Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 3.77
88a -8.6019 99a -1.1896 10.46
89a -8.5409 98a -1.3753 3.59
89a -8.5409 101a -0.8268 3.95
90a -7.7675 104a -0.3911 8.36
91a -7.4326 105a 0.0380 2.4
92a -7.2140 105a 0.0380 8.74
92a -7.2140 106a 0.0801 8.74
93a -6.9276 106a 0.0801 2.64
93a -6.9276 107a 0.1933 2.27

87 singlet∆E (eV): 6.61Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 2.72
88a -8.6019 99a -1.1896 13.96
88a -8.6019 100a -1.1264 1.26
89a -8.5409 98a -1.3753 3.15
89a -8.5409 101a -0.8268 3.72
90a -7.7675 103a -0.5238 4.45
90a -7.7675 104a -0.3911 9.97
92a -7.2140 105a 0.0380 3.17
93a -6.9276 107a 0.1933 5.31
93a -6.9276 108a 0.3763 13.26

88 singlet∆E (eV): 6.62Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 103a -0.5238 2.16
90a -7.7675 104a -0.3911 34.67
91a -7.4326 105a 0.0380 1.06
91a -7.4326 106a 0.0801 1.32
92a -7.2140 105a 0.0380 7.01
92a -7.2140 106a 0.0801 2.1
93a -6.9276 107a 0.1933 5.06
93a -6.9276 108a 0.3763 3.66
93a -6.9276 109a 0.5016 1.83
93a -6.9276 112a 0.7586 2.68

89 singlet∆E (eV): 6.63Osc. strength : 3.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 1.93
88a -8.6019 98a -1.3753 1.01
88a -8.6019 99a -1.1896 1.82
89a -8.5409 99a -1.1896 1.83
90a -7.7675 104a -0.3911 1.39
92a -7.2140 105a 0.0380 28.21
92a -7.2140 107a 0.1933 5.39
92a -7.2140 110a 0.6393 2.69
92a -7.2140 111a 0.7233 1.35
94a -6.8583 110a 0.6393 1.52

90 singlet∆E (eV): 6.64Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 104a -0.3911 20.54
92a -7.2140 105a 0.0380 9.69
92a -7.2140 107a 0.1933 1.99
92a -7.2140 110a 0.6393 1.03
93a -6.9276 107a 0.1933 2.43
93a -6.9276 109a 0.5016 6.02
93a -6.9276 111a 0.7233 1.56
93a -6.9276 112a 0.7586 2.03
94a -6.8583 108a 0.3763 2.2
95a -6.8239 105a 0.0380 1.09

91 singlet∆E (eV): 6.65Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 1.21
88a -8.6019 98a -1.3753 1.13
88a -8.6019 99a -1.1896 4.45
89a -8.5409 99a -1.1896 1.25
89a -8.5409 101a -0.8268 1.05
90a -7.7675 104a -0.3911 8.16
92a -7.2140 105a 0.0380 1.43
93a -6.9276 108a 0.3763 1.33
93a -6.9276 109a 0.5016 5.22
93a -6.9276 112a 0.7586 2.05

92 singlet∆E (eV): 6.66Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 10.05
88a -8.6019 98a -1.3753 1.6
88a -8.6019 99a -1.1896 6
88a -8.6019 101a -0.8268 1.57
89a -8.5409 99a -1.1896 2.58
90a -7.7675 101a -0.8268 1.04
93a -6.9276 107a 0.1933 3.34
94a -6.8583 105a 0.0380 2.83
94a -6.8583 106a 0.0801 5.93
94a -6.8583 107a 0.1933 1.57

93 singlet∆E (eV): 6.68Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 3.97
88a -8.6019 99a -1.1896 1.06
91a -7.4326 106a 0.0801 1.04
91a -7.4326 107a 0.1933 1.26
91a -7.4326 115a 1.0707 1.16
93a -6.9276 106a 0.0801 1.07
93a -6.9276 108a 0.3763 8.82
93a -6.9276 115a 1.0707 3.33
94a -6.8583 115a 1.0707 1.65
96a -6.7459 107a 0.1933 2.11

94 singlet∆E (eV): 6.68Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 3.59
88a -8.6019 99a -1.1896 1.03
90a -7.7675 104a -0.3911 1.76
91a -7.4326 105a 0.0380 3.02
93a -6.9276 106a 0.0801 2.57
93a -6.9276 107a 0.1933 1.53
93a -6.9276 108a 0.3763 1.75
94a -6.8583 105a 0.0380 1.93
94a -6.8583 106a 0.0801 5.37
94a -6.8583 107a 0.1933 8.06

95 singlet∆E (eV): 6.68Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 10.03
88a -8.6019 99a -1.1896 2.56
89a -8.5409 99a -1.1896 1.6
90a -7.7675 101a -0.8268 1.21
90a -7.7675 104a -0.3911 1.22
91a -7.4326 105a 0.0380 2.29
92a -7.2140 105a 0.0380 2.34
93a -6.9276 107a 0.1933 3.13
93a -6.9276 108a 0.3763 5.87
93a -6.9276 109a 0.5016 2.72

96 singlet∆E (eV): 6.69Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 1.44
94a -6.8583 106a 0.0801 1.36
94a -6.8583 109a 0.5016 6.26
94a -6.8583 111a 0.7233 3.46
94a -6.8583 113a 0.9191 3.04
94a -6.8583 114a 1.0207 9.26
94a -6.8583 116a 1.1050 4.07
95a -6.8239 105a 0.0380 4.84
95a -6.8239 106a 0.0801 1.71
95a -6.8239 109a 0.5016 6.61

97 singlet∆E (eV): 6.70Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 5.84
93a -6.9276 108a 0.3763 1.42
94a -6.8583 109a 0.5016 4.19
94a -6.8583 110a 0.6393 1.22
94a -6.8583 111a 0.7233 4.51
94a -6.8583 112a 0.7586 1.61
94a -6.8583 113a 0.9191 3.1
94a -6.8583 114a 1.0207 11.43
94a -6.8583 116a 1.1050 9.2
95a -6.8239 105a 0.0380 3.15

98 singlet∆E (eV): 6.73Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 104a -0.3911 1.01
91a -7.4326 105a 0.0380 9.48
92a -7.2140 107a 0.1933 2.11
93a -6.9276 108a 0.3763 7.49
93a -6.9276 110a 0.6393 11.68
93a -6.9276 111a 0.7233 6.85
94a -6.8583 107a 0.1933 2.46
94a -6.8583 109a 0.5016 3.27
94a -6.8583 110a 0.6393 3.02
94a -6.8583 114a 1.0207 1.07

99 singlet∆E (eV): 6.75Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 1.3
88a -8.6019 100a -1.1264 1.02
94a -6.8583 108a 0.3763 2.27
94a -6.8583 109a 0.5016 3.35
94a -6.8583 110a 0.6393 1.01
95a -6.8239 107a 0.1933 8.75
95a -6.8239 108a 0.3763 43.72
95a -6.8239 109a 0.5016 14.57
95a -6.8239 113a 0.9191 1.58
95a -6.8239 115a 1.0707 3.19

100 singlet∆E (eV): 6.76Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 98a -1.3753 2.29
87a -8.7798 99a -1.1896 3.12
88a -8.6019 100a -1.1264 1
91a -7.4326 105a 0.0380 1.95
91a -7.4326 106a 0.0801 1.08
93a -6.9276 109a 0.5016 2.43
94a -6.8583 107a 0.1933 7.65
94a -6.8583 109a 0.5016 17.79
94a -6.8583 110a 0.6393 1.23
94a -6.8583 114a 1.0207 2.53

101 singlet∆E (eV): 6.76Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 5.07
87a -8.7798 100a -1.1264 1.05
88a -8.6019 100a -1.1264 25.24
88a -8.6019 101a -0.8268 6.03
89a -8.5409 98a -1.3753 5.44
89a -8.5409 100a -1.1264 18.31
89a -8.5409 101a -0.8268 24.1
95a -6.8239 108a 0.3763 3.47
95a -6.8239 115a 1.0707 2.47

102 singlet∆E (eV): 6.78Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 2.6
87a -8.7798 100a -1.1264 1.33
88a -8.6019 101a -0.8268 1.71
89a -8.5409 100a -1.1264 2.94
89a -8.5409 101a -0.8268 1.11
90a -7.7675 105a 0.0380 2.25
91a -7.4326 105a 0.0380 1.41
91a -7.4326 106a 0.0801 13.41
91a -7.4326 107a 0.1933 3.06
93a -6.9276 109a 0.5016 3.37

103 singlet∆E (eV): 6.78Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 103a -0.5238 1.21
90a -7.7675 105a 0.0380 3.02
91a -7.4326 106a 0.0801 6.83
91a -7.4326 107a 0.1933 2.49
92a -7.2140 105a 0.0380 1.11
92a -7.2140 108a 0.3763 1.77
93a -6.9276 107a 0.1933 2.37
93a -6.9276 109a 0.5016 7.66
93a -6.9276 110a 0.6393 1.61
93a -6.9276 111a 0.7233 2.36

104 singlet∆E (eV): 6.79Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 1.39
90a -7.7675 103a -0.5238 1.6
90a -7.7675 105a 0.0380 2.9
91a -7.4326 105a 0.0380 2.27
91a -7.4326 106a 0.0801 11.26
91a -7.4326 107a 0.1933 6.83
92a -7.2140 107a 0.1933 2.57
94a -6.8583 109a 0.5016 1.64
95a -6.8239 107a 0.1933 1.18
95a -6.8239 110a 0.6393 10.96

105 singlet∆E (eV): 6.79Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 7.85
87a -8.7798 100a -1.1264 3.94
88a -8.6019 101a -0.8268 4.6
89a -8.5409 100a -1.1264 5.1
91a -7.4326 105a 0.0380 2.29
91a -7.4326 106a 0.0801 1.31
92a -7.2140 108a 0.3763 1.25
93a -6.9276 110a 0.6393 1.85
93a -6.9276 112a 0.7586 3.73
93a -6.9276 114a 1.0207 1.19

106 singlet∆E (eV): 6.80Osc. strength : 6.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 14.61
87a -8.7798 100a -1.1264 3.22
88a -8.6019 101a -0.8268 1.75
89a -8.5409 100a -1.1264 1.46
90a -7.7675 105a 0.0380 1.46
91a -7.4326 105a 0.0380 4.3
92a -7.2140 108a 0.3763 3.02
93a -6.9276 109a 0.5016 16.08
95a -6.8239 109a 0.5016 3.67
95a -6.8239 110a 0.6393 9.41

107 singlet∆E (eV): 6.81Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 4.79
87a -8.7798 100a -1.1264 3.2
88a -8.6019 101a -0.8268 2.28
89a -8.5409 100a -1.1264 1.79
90a -7.7675 105a 0.0380 2.64
90a -7.7675 106a 0.0801 1.1
91a -7.4326 105a 0.0380 23.42
91a -7.4326 106a 0.0801 1.51
92a -7.2140 108a 0.3763 1.69
93a -6.9276 110a 0.6393 1.34

108 singlet∆E (eV): 6.82Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 6.14
87a -8.7798 100a -1.1264 1.94
88a -8.6019 100a -1.1264 1.44
88a -8.6019 101a -0.8268 5.47
89a -8.5409 100a -1.1264 3.14
91a -7.4326 106a 0.0801 2.91
92a -7.2140 108a 0.3763 3.78
93a -6.9276 109a 0.5016 16.65
93a -6.9276 116a 1.1050 1.03
94a -6.8583 110a 0.6393 2.62

109 singlet∆E (eV): 6.84Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 6
87a -8.7798 100a -1.1264 4.61
88a -8.6019 98a -1.3753 1.74
88a -8.6019 99a -1.1896 1.01
88a -8.6019 100a -1.1264 15.28
88a -8.6019 101a -0.8268 30.77
89a -8.5409 98a -1.3753 1.24
89a -8.5409 100a -1.1264 7.11
89a -8.5409 101a -0.8268 10.34
92a -7.2140 107a 0.1933 1.58

110 singlet∆E (eV): 6.86Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 5.38
87a -8.7798 100a -1.1264 2.33
88a -8.6019 100a -1.1264 1.04
88a -8.6019 101a -0.8268 2.63
91a -7.4326 105a 0.0380 3.4
92a -7.2140 107a 0.1933 2.33
93a -6.9276 108a 0.3763 1.38
93a -6.9276 109a 0.5016 2.58
94a -6.8583 109a 0.5016 1.48
94a -6.8583 110a 0.6393 23.1

111 singlet∆E (eV): 6.88Osc. strength : 9.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 1.41
87a -8.7798 100a -1.1264 2.45
90a -7.7675 105a 0.0380 2.04
91a -7.4326 106a 0.0801 3.57
91a -7.4326 108a 0.3763 1.53
91a -7.4326 110a 0.6393 1.58
92a -7.2140 107a 0.1933 5.58
92a -7.2140 108a 0.3763 1.74
92a -7.2140 110a 0.6393 1.16
93a -6.9276 110a 0.6393 14.76

112 singlet∆E (eV): 6.89Osc. strength : 8.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 105a 0.0380 3.04
91a -7.4326 106a 0.0801 3.02
92a -7.2140 105a 0.0380 1.45
92a -7.2140 106a 0.0801 3.36
92a -7.2140 107a 0.1933 12.48
92a -7.2140 108a 0.3763 45.72
92a -7.2140 110a 0.6393 2.29
92a -7.2140 112a 0.7586 1.03
93a -6.9276 109a 0.5016 3.6
96a -6.7459 113a 0.9191 3.11

113 singlet∆E (eV): 6.93Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 2.07
91a -7.4326 107a 0.1933 1.85
91a -7.4326 108a 0.3763 1.17
92a -7.2140 107a 0.1933 1.06
93a -6.9276 109a 0.5016 2.33
93a -6.9276 111a 0.7233 2.47
93a -6.9276 112a 0.7586 10.39
94a -6.8583 111a 0.7233 1.37
94a -6.8583 112a 0.7586 3.02
95a -6.8239 106a 0.0801 2.55

114 singlet∆E (eV): 6.94Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 99a -1.1896 1.15
90a -7.7675 105a 0.0380 1.57
91a -7.4326 105a 0.0380 1.04
91a -7.4326 106a 0.0801 1.1
91a -7.4326 108a 0.3763 1.5
92a -7.2140 105a 0.0380 1.39
92a -7.2140 107a 0.1933 2.56
92a -7.2140 108a 0.3763 1.26
93a -6.9276 109a 0.5016 1.36
93a -6.9276 110a 0.6393 5.2

115 singlet∆E (eV): 6.95Osc. strength : 7.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 1.41
90a -7.7675 105a 0.0380 1.33
93a -6.9276 109a 0.5016 1.31
93a -6.9276 111a 0.7233 5.04
93a -6.9276 112a 0.7586 1.15
95a -6.8239 106a 0.0801 1.06
95a -6.8239 111a 0.7233 21.38
95a -6.8239 112a 0.7586 2.76
95a -6.8239 113a 0.9191 1.24
96a -6.7459 112a 0.7586 1.06

116 singlet∆E (eV): 6.97Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 39.6
86a -8.9992 99a -1.1896 4.42
86a -8.9992 100a -1.1264 1.16
87a -8.7798 99a -1.1896 3.02
90a -7.7675 105a 0.0380 1.99
91a -7.4326 106a 0.0801 2.18
91a -7.4326 107a 0.1933 1.27
91a -7.4326 109a 0.5016 1.88
92a -7.2140 107a 0.1933 3.18
92a -7.2140 109a 0.5016 3.99

117 singlet∆E (eV): 6.99Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 7.87
86a -8.9992 99a -1.1896 3.05
87a -8.7798 98a -1.3753 2.04
87a -8.7798 99a -1.1896 2.77
87a -8.7798 100a -1.1264 17.18
89a -8.5409 102a -0.6824 1.1
91a -7.4326 106a 0.0801 5.68
91a -7.4326 108a 0.3763 1.33
92a -7.2140 107a 0.1933 2.14
92a -7.2140 110a 0.6393 2.35

118 singlet∆E (eV): 7.00Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 105a 0.0380 2.94
91a -7.4326 106a 0.0801 7.98
91a -7.4326 107a 0.1933 11.87
91a -7.4326 108a 0.3763 1.87
91a -7.4326 110a 0.6393 2.49
92a -7.2140 106a 0.0801 1.45
92a -7.2140 107a 0.1933 5.34
92a -7.2140 108a 0.3763 1.55
92a -7.2140 109a 0.5016 4.73
92a -7.2140 110a 0.6393 5.87

119 singlet∆E (eV): 7.01Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 2.19
87a -8.7798 100a -1.1264 6.97
90a -7.7675 106a 0.0801 1.4
91a -7.4326 106a 0.0801 5.96
91a -7.4326 107a 0.1933 4.1
92a -7.2140 107a 0.1933 2.33
92a -7.2140 109a 0.5016 9.98
92a -7.2140 111a 0.7233 1.61
92a -7.2140 112a 0.7586 1.24
93a -6.9276 110a 0.6393 4.85

120 singlet∆E (eV): 7.03Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 2.23
87a -8.7798 100a -1.1264 1.91
90a -7.7675 105a 0.0380 9.7
90a -7.7675 106a 0.0801 2.48
91a -7.4326 106a 0.0801 1.07
91a -7.4326 108a 0.3763 8.8
91a -7.4326 109a 0.5016 9.34
92a -7.2140 105a 0.0380 1.03
92a -7.2140 108a 0.3763 1.34
92a -7.2140 112a 0.7586 8.22

121 singlet∆E (eV): 7.04Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 29.09
86a -8.9992 100a -1.1264 7.97
87a -8.7798 99a -1.1896 6.35
87a -8.7798 100a -1.1264 14.87
89a -8.5409 102a -0.6824 3.49
90a -7.7675 105a 0.0380 1.13
90a -7.7675 106a 0.0801 1.46
91a -7.4326 106a 0.0801 2.81
91a -7.4326 107a 0.1933 7.77
92a -7.2140 108a 0.3763 1.26

122 singlet∆E (eV): 7.05Osc. strength : 9.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 4.79
86a -8.9992 99a -1.1896 14.26
86a -8.9992 100a -1.1264 2.35
89a -8.5409 102a -0.6824 5.73
91a -7.4326 106a 0.0801 1.89
91a -7.4326 110a 0.6393 1.07
92a -7.2140 109a 0.5016 11.98
92a -7.2140 110a 0.6393 1.6
92a -7.2140 111a 0.7233 2.88
92a -7.2140 112a 0.7586 1.25

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 2.15
86a -8.9992 99a -1.1896 9.43
90a -7.7675 106a 0.0801 2.3
92a -7.2140 109a 0.5016 3.76
92a -7.2140 110a 0.6393 1.61
92a -7.2140 111a 0.7233 3.02
93a -6.9276 111a 0.7233 2.6
93a -6.9276 114a 1.0207 1.67
93a -6.9276 116a 1.1050 1.53
94a -6.8583 108a 0.3763 1.33

124 singlet∆E (eV): 7.07Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 1.96
86a -8.9992 99a -1.1896 2.7
87a -8.7798 100a -1.1264 3.98
90a -7.7675 105a 0.0380 4.28
90a -7.7675 106a 0.0801 3.85
90a -7.7675 107a 0.1933 1.28
91a -7.4326 105a 0.0380 2.09
91a -7.4326 108a 0.3763 1.3
91a -7.4326 110a 0.6393 1.65
93a -6.9276 111a 0.7233 1.19

125 singlet∆E (eV): 7.07Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 1.33
86a -8.9992 99a -1.1896 2.96
86a -8.9992 100a -1.1264 1.27
87a -8.7798 100a -1.1264 2.12
88a -8.6019 102a -0.6824 2.13
89a -8.5409 102a -0.6824 24.17
90a -7.7675 105a 0.0380 2.8
91a -7.4326 105a 0.0380 1.05
91a -7.4326 107a 0.1933 14.46
91a -7.4326 109a 0.5016 1.93

126 singlet∆E (eV): 7.08Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 1.46
88a -8.6019 105a 0.0380 1.06
89a -8.5409 102a -0.6824 40.15
90a -7.7675 106a 0.0801 3.81
91a -7.4326 107a 0.1933 3.27
91a -7.4326 108a 0.3763 2.07
91a -7.4326 109a 0.5016 1.27
91a -7.4326 111a 0.7233 1.17
92a -7.2140 109a 0.5016 5.76
92a -7.2140 110a 0.6393 3.49

127 singlet∆E (eV): 7.09Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 1.16
90a -7.7675 105a 0.0380 2.83
90a -7.7675 106a 0.0801 10.28
90a -7.7675 107a 0.1933 1.73
91a -7.4326 105a 0.0380 2.47
91a -7.4326 108a 0.3763 2.99
91a -7.4326 109a 0.5016 1.25
92a -7.2140 109a 0.5016 1.88
92a -7.2140 110a 0.6393 3.82
92a -7.2140 111a 0.7233 2.49

128 singlet∆E (eV): 7.11Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 100a -1.1264 1.86
87a -8.7798 102a -0.6824 1.33
88a -8.6019 102a -0.6824 3.63
89a -8.5409 102a -0.6824 2.49
91a -7.4326 105a 0.0380 1.07
92a -7.2140 109a 0.5016 3.42
92a -7.2140 110a 0.6393 2.85
92a -7.2140 111a 0.7233 1.05
92a -7.2140 112a 0.7586 1.57
93a -6.9276 110a 0.6393 3.33

129 singlet∆E (eV): 7.11Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 100a -1.1264 3.58
87a -8.7798 102a -0.6824 1.28
88a -8.6019 102a -0.6824 3.02
89a -8.5409 102a -0.6824 1.48
91a -7.4326 107a 0.1933 2.01
92a -7.2140 109a 0.5016 1.04
92a -7.2140 110a 0.6393 1.58
92a -7.2140 111a 0.7233 1.1
92a -7.2140 112a 0.7586 1.65
94a -6.8583 111a 0.7233 1.02

130 singlet∆E (eV): 7.12Osc. strength : 7.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 1.14
89a -8.5409 102a -0.6824 4.12
92a -7.2140 112a 0.7586 1.39
93a -6.9276 112a 0.7586 3.08
93a -6.9276 118a 1.3555 1.06
94a -6.8583 108a 0.3763 1.47
94a -6.8583 110a 0.6393 22.19
94a -6.8583 111a 0.7233 21.01
94a -6.8583 112a 0.7586 12.46
94a -6.8583 114a 1.0207 1.76

131 singlet∆E (eV): 7.13Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 98a -1.3753 3.14
86a -8.9992 99a -1.1896 2.38
86a -8.9992 100a -1.1264 4.26
87a -8.7798 100a -1.1264 1.75
88a -8.6019 102a -0.6824 2.24
90a -7.7675 106a 0.0801 11.94
90a -7.7675 107a 0.1933 1.41
91a -7.4326 108a 0.3763 9.4
91a -7.4326 110a 0.6393 2.8
92a -7.2140 109a 0.5016 3.31

132 singlet∆E (eV): 7.14Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 1.11
86a -8.9992 100a -1.1264 7.1
86a -8.9992 102a -0.6824 1.68
86a -8.9992 103a -0.5238 3.75
87a -8.7798 101a -0.8268 3.82
87a -8.7798 102a -0.6824 11.27
88a -8.6019 102a -0.6824 20.78
89a -8.5409 102a -0.6824 1.44
89a -8.5409 103a -0.5238 1.67
91a -7.4326 105a 0.0380 1.43

133 singlet∆E (eV): 7.15Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 1.86
86a -8.9992 100a -1.1264 36.85
87a -8.7798 98a -1.3753 2.39
87a -8.7798 99a -1.1896 1.38
88a -8.6019 102a -0.6824 34.71
88a -8.6019 103a -0.5238 1.03
89a -8.5409 103a -0.5238 1.59
96a -6.7459 114a 1.0207 1.07

134 singlet∆E (eV): 7.16Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 102a -0.6824 1.76
90a -7.7675 105a 0.0380 2.45
91a -7.4326 107a 0.1933 3.02
91a -7.4326 109a 0.5016 4.04
92a -7.2140 109a 0.5016 24.22
92a -7.2140 110a 0.6393 3.52
92a -7.2140 111a 0.7233 2.25
92a -7.2140 112a 0.7586 8.16
93a -6.9276 111a 0.7233 5.42
93a -6.9276 117a 1.2563 1.51

135 singlet∆E (eV): 7.19Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 100a -1.1264 2.07
89a -8.5409 102a -0.6824 1.19
90a -7.7675 105a 0.0380 1.48
90a -7.7675 106a 0.0801 1.62
92a -7.2140 105a 0.0380 1.07
92a -7.2140 109a 0.5016 6.51
92a -7.2140 110a 0.6393 9.77
92a -7.2140 112a 0.7586 17.3
92a -7.2140 116a 1.1050 1.94
93a -6.9276 110a 0.6393 2.89

136 singlet∆E (eV): 7.19Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 103a -0.5238 1.44
87a -8.7798 101a -0.8268 32.31
87a -8.7798 102a -0.6824 10.41
88a -8.6019 101a -0.8268 1.07
88a -8.6019 102a -0.6824 3.75
89a -8.5409 103a -0.5238 1.74
89a -8.5409 105a 0.0380 1.05
90a -7.7675 107a 0.1933 2.2
91a -7.4326 108a 0.3763 2.24
91a -7.4326 110a 0.6393 2.62

137 singlet∆E (eV): 7.21Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 101a -0.8268 19.92
87a -8.7798 102a -0.6824 3.02
89a -8.5409 103a -0.5238 1.7
91a -7.4326 109a 0.5016 1.96
92a -7.2140 110a 0.6393 1.02
93a -6.9276 113a 0.9191 3.39
94a -6.8583 110a 0.6393 4.22
94a -6.8583 113a 0.9191 25.33
94a -6.8583 114a 1.0207 3.14
95a -6.8239 113a 0.9191 6.72

138 singlet∆E (eV): 7.22Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 4.53
86a -8.9992 100a -1.1264 9.02
86a -8.9992 103a -0.5238 2.76
87a -8.7798 101a -0.8268 14.43
87a -8.7798 102a -0.6824 16.08
87a -8.7798 103a -0.5238 1.08
88a -8.6019 102a -0.6824 5.37
88a -8.6019 104a -0.3911 1.15
91a -7.4326 105a 0.0380 1.75
91a -7.4326 107a 0.1933 1.68

139 singlet∆E (eV): 7.23Osc. strength : 7.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 99a -1.1896 1.27
86a -8.9992 100a -1.1264 2.37
87a -8.7798 101a -0.8268 3.6
87a -8.7798 102a -0.6824 6.56
87a -8.7798 103a -0.5238 2.84
88a -8.6019 102a -0.6824 3
90a -7.7675 105a 0.0380 4.13
90a -7.7675 106a 0.0801 4.54
90a -7.7675 107a 0.1933 1.29
91a -7.4326 107a 0.1933 1.02

140 singlet∆E (eV): 7.23Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 101a -0.8268 3.38
87a -8.7798 102a -0.6824 2.45
88a -8.6019 102a -0.6824 1.01
90a -7.7675 105a 0.0380 10.52
90a -7.7675 106a 0.0801 1.84
91a -7.4326 108a 0.3763 7.88
91a -7.4326 109a 0.5016 9.41
93a -6.9276 113a 0.9191 4.83
93a -6.9276 118a 1.3555 1.05
95a -6.8239 109a 0.5016 1.44

141 singlet∆E (eV): 7.24Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 101a -0.8268 2.8
87a -8.7798 102a -0.6824 1.7
90a -7.7675 105a 0.0380 4.81
91a -7.4326 108a 0.3763 2.32
91a -7.4326 109a 0.5016 8.08
93a -6.9276 113a 0.9191 5.38
93a -6.9276 114a 1.0207 1.52
94a -6.8583 113a 0.9191 5.52
95a -6.8239 109a 0.5016 1.53
95a -6.8239 110a 0.6393 1.41

142 singlet∆E (eV): 7.25Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 105a 0.0380 9.5
90a -7.7675 106a 0.0801 6.04
91a -7.4326 108a 0.3763 6.67
91a -7.4326 110a 0.6393 1.63
92a -7.2140 110a 0.6393 1.04
92a -7.2140 111a 0.7233 4.21
92a -7.2140 112a 0.7586 1.5
93a -6.9276 113a 0.9191 31.98
93a -6.9276 120a 1.6341 1.12
94a -6.8583 110a 0.6393 1.29

143 singlet∆E (eV): 7.26Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 107a 0.1933 2.45
91a -7.4326 105a 0.0380 1.28
91a -7.4326 109a 0.5016 1.01
91a -7.4326 110a 0.6393 3.93
92a -7.2140 111a 0.7233 1.03
92a -7.2140 112a 0.7586 5.19
93a -6.9276 112a 0.7586 3.08
93a -6.9276 114a 1.0207 4.89
93a -6.9276 116a 1.1050 5.28
93a -6.9276 117a 1.2563 1.97

144 singlet∆E (eV): 7.26Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 102a -0.6824 5.99
87a -8.7798 103a -0.5238 9.13
88a -8.6019 103a -0.5238 1.8
90a -7.7675 106a 0.0801 2.82
90a -7.7675 107a 0.1933 2.3
91a -7.4326 107a 0.1933 6.34
91a -7.4326 108a 0.3763 9.15
91a -7.4326 109a 0.5016 6.79
91a -7.4326 110a 0.6393 1.53
92a -7.2140 111a 0.7233 4.47

145 singlet∆E (eV): 7.27Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 101a -0.8268 1.41
86a -8.9992 102a -0.6824 10.79
87a -8.7798 102a -0.6824 4.24
87a -8.7798 103a -0.5238 9.28
88a -8.6019 103a -0.5238 2.87
90a -7.7675 105a 0.0380 4.36
90a -7.7675 106a 0.0801 2.16
90a -7.7675 107a 0.1933 3.52
91a -7.4326 108a 0.3763 6.71
91a -7.4326 109a 0.5016 7.93

146 singlet∆E (eV): 7.28Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 102a -0.6824 12.63
87a -8.7798 103a -0.5238 12.45
88a -8.6019 103a -0.5238 3.83
88a -8.6019 104a -0.3911 4
89a -8.5409 104a -0.3911 5.23
91a -7.4326 108a 0.3763 1.81
91a -7.4326 109a 0.5016 2.2
92a -7.2140 111a 0.7233 1.37
92a -7.2140 112a 0.7586 2.4
93a -6.9276 113a 0.9191 3.3

147 singlet∆E (eV): 7.29Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 104a -0.3911 10.6
89a -8.5409 104a -0.3911 8.29
91a -7.4326 108a 0.3763 1.1
92a -7.2140 110a 0.6393 10.88
92a -7.2140 111a 0.7233 29.73
92a -7.2140 114a 1.0207 2.31
92a -7.2140 116a 1.1050 1.18
93a -6.9276 113a 0.9191 2.24
94a -6.8583 113a 0.9191 1.5
94a -6.8583 116a 1.1050 1.37

148 singlet∆E (eV): 7.29Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5409 103a -0.5238 2.66
90a -7.7675 107a 0.1933 3.23
90a -7.7675 108a 0.3763 1.54
91a -7.4326 108a 0.3763 2.25
91a -7.4326 109a 0.5016 6.04
91a -7.4326 115a 1.0707 1.87
92a -7.2140 110a 0.6393 6.13
92a -7.2140 111a 0.7233 1.63
93a -6.9276 113a 0.9191 1.13
93a -6.9276 114a 1.0207 5.57

149 singlet∆E (eV): 7.30Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 102a -0.6824 1.5
87a -8.7798 103a -0.5238 2.37
88a -8.6019 102a -0.6824 1.32
88a -8.6019 104a -0.3911 26.68
89a -8.5409 104a -0.3911 22.03
92a -7.2140 110a 0.6393 4.93
92a -7.2140 111a 0.7233 9.9
93a -6.9276 113a 0.9191 1.76
93a -6.9276 115a 1.0707 1.77
94a -6.8583 115a 1.0707 2.87

150 singlet∆E (eV): 7.33Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 102a -0.6824 1.24
88a -8.6019 104a -0.3911 2.37
89a -8.5409 103a -0.5238 15.31
89a -8.5409 104a -0.3911 4.16
93a -6.9276 113a 0.9191 2.76
93a -6.9276 114a 1.0207 1.11
93a -6.9276 116a 1.1050 2.23
94a -6.8583 109a 0.5016 1.7
94a -6.8583 111a 0.7233 4.64
94a -6.8583 113a 0.9191 7.81

151 singlet∆E (eV): 7.34Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 102a -0.6824 1.19
89a -8.5409 103a -0.5238 27.01
90a -7.7675 106a 0.0801 2.75
90a -7.7675 107a 0.1933 11.06
90a -7.7675 109a 0.5016 2.74
91a -7.4326 107a 0.1933 2.08
91a -7.4326 109a 0.5016 4.66
91a -7.4326 110a 0.6393 2.12
93a -6.9276 115a 1.0707 1.27
93a -6.9276 116a 1.1050 1.29

152 singlet∆E (eV): 7.35Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 101a -0.8268 7.29
89a -8.5409 103a -0.5238 21.46
89a -8.5409 104a -0.3911 1.15
91a -7.4326 108a 0.3763 1.52
93a -6.9276 113a 0.9191 11.93
93a -6.9276 117a 1.2563 1.08
94a -6.8583 116a 1.1050 2.96
95a -6.8239 114a 1.0207 1.26
96a -6.7459 115a 1.0707 9.16
96a -6.7459 116a 1.1050 1.51

153 singlet∆E (eV): 7.35Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 101a -0.8268 1.47
87a -8.7798 102a -0.6824 2.54
89a -8.5409 103a -0.5238 12.44
90a -7.7675 106a 0.0801 9.73
90a -7.7675 107a 0.1933 25.97
90a -7.7675 108a 0.3763 4.31
90a -7.7675 109a 0.5016 5.2
91a -7.4326 107a 0.1933 1.62
91a -7.4326 109a 0.5016 5.04
94a -6.8583 113a 0.9191 2.56

154 singlet∆E (eV): 7.36Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 101a -0.8268 3.87
89a -8.5409 103a -0.5238 4.6
94a -6.8583 114a 1.0207 2.83
94a -6.8583 115a 1.0707 1.01
94a -6.8583 116a 1.1050 1.67
95a -6.8239 110a 0.6393 1.79
95a -6.8239 111a 0.7233 2.66
95a -6.8239 112a 0.7586 3.1
95a -6.8239 114a 1.0207 46.13
95a -6.8239 116a 1.1050 2.85

155 singlet∆E (eV): 7.37Osc. strength : 4.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 101a -0.8268 36.95
88a -8.6019 103a -0.5238 1.16
90a -7.7675 108a 0.3763 2.51
90a -7.7675 110a 0.6393 1.26
91a -7.4326 110a 0.6393 9.92
91a -7.4326 112a 0.7586 1.17
93a -6.9276 115a 1.0707 2.92
95a -6.8239 114a 1.0207 2.03
96a -6.7459 117a 1.2563 2.37
96a -6.7459 118a 1.3555 2.12

156 singlet∆E (eV): 7.37Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 101a -0.8268 23.43
88a -8.6019 104a -0.3911 1.7
89a -8.5409 103a -0.5238 1.77
90a -7.7675 105a 0.0380 1.15
90a -7.7675 108a 0.3763 2.25
90a -7.7675 110a 0.6393 1.06
91a -7.4326 109a 0.5016 3.5
91a -7.4326 110a 0.6393 22.25
91a -7.4326 111a 0.7233 2.08
92a -7.2140 111a 0.7233 2.6

157 singlet∆E (eV): 7.39Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 103a -0.5238 1.51
88a -8.6019 103a -0.5238 9.3
91a -7.4326 111a 0.7233 1.44
92a -7.2140 112a 0.7586 1.61
92a -7.2140 114a 1.0207 2.65
92a -7.2140 116a 1.1050 1.43
93a -6.9276 114a 1.0207 1.11
93a -6.9276 115a 1.0707 1.68
93a -6.9276 117a 1.2563 1.78
93a -6.9276 118a 1.3555 1.88

158 singlet∆E (eV): 7.40Osc. strength : 8.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 101a -0.8268 2.67
86a -8.9992 102a -0.6824 1.3
87a -8.7798 103a -0.5238 3.08
88a -8.6019 103a -0.5238 21.08
89a -8.5409 104a -0.3911 1.1
90a -7.7675 107a 0.1933 1.3
91a -7.4326 110a 0.6393 3.71
91a -7.4326 115a 1.0707 1.34
93a -6.9276 113a 0.9191 3.43
93a -6.9276 115a 1.0707 5.29

159 singlet∆E (eV): 7.41Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 101a -0.8268 5.03
87a -8.7798 103a -0.5238 3.8
88a -8.6019 103a -0.5238 49.07
88a -8.6019 104a -0.3911 1.26
91a -7.4326 110a 0.6393 3.66
92a -7.2140 114a 1.0207 1.13
93a -6.9276 117a 1.2563 2.63
94a -6.8583 117a 1.2563 1.2
96a -6.7459 117a 1.2563 8.91

160 singlet∆E (eV): 7.43Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 106a 0.0801 2.74
90a -7.7675 108a 0.3763 8.57
90a -7.7675 109a 0.5016 8.5
91a -7.4326 110a 0.6393 3.64
91a -7.4326 113a 0.9191 1.71
92a -7.2140 113a 0.9191 1.92
93a -6.9276 113a 0.9191 1.09
93a -6.9276 114a 1.0207 4.54
93a -6.9276 115a 1.0707 4.38
93a -6.9276 117a 1.2563 1.2

161 singlet∆E (eV): 7.44Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 102a -0.6824 1.03
90a -7.7675 106a 0.0801 4.89
90a -7.7675 107a 0.1933 1.03
90a -7.7675 108a 0.3763 35.16
90a -7.7675 109a 0.5016 5.69
91a -7.4326 112a 0.7586 4.1
92a -7.2140 110a 0.6393 1.06
93a -6.9276 114a 1.0207 1.45
93a -6.9276 115a 1.0707 4.26
93a -6.9276 118a 1.3555 1.19

162 singlet∆E (eV): 7.46Osc. strength : 9.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 104a -0.3911 5.72
89a -8.5409 104a -0.3911 9.89
90a -7.7675 106a 0.0801 1.28
90a -7.7675 109a 0.5016 1.42
90a -7.7675 110a 0.6393 3.1
91a -7.4326 110a 0.6393 1.21
91a -7.4326 111a 0.7233 7.87
91a -7.4326 113a 0.9191 1.6
92a -7.2140 111a 0.7233 1.03
92a -7.2140 113a 0.9191 5.32

163 singlet∆E (eV): 7.46Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 104a -0.3911 10.73
89a -8.5409 104a -0.3911 16.2
92a -7.2140 108a 0.3763 1.65
92a -7.2140 111a 0.7233 4.89
92a -7.2140 112a 0.7586 2.13
92a -7.2140 113a 0.9191 2.63
92a -7.2140 114a 1.0207 15.99
92a -7.2140 115a 1.0707 2.42
92a -7.2140 116a 1.1050 9.01
92a -7.2140 118a 1.3555 3.89

164 singlet∆E (eV): 7.47Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4326 111a 0.7233 1.73
93a -6.9276 113a 0.9191 3.36
93a -6.9276 114a 1.0207 4.95
93a -6.9276 115a 1.0707 9.18
93a -6.9276 117a 1.2563 1.2
93a -6.9276 119a 1.4482 1.19
94a -6.8583 111a 0.7233 2.49
94a -6.8583 114a 1.0207 4.52
94a -6.8583 115a 1.0707 9.21
94a -6.8583 116a 1.1050 1.78

165 singlet∆E (eV): 7.47Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 101a -0.8268 1.61
88a -8.6019 104a -0.3911 12.66
89a -8.5409 104a -0.3911 14.87
90a -7.7675 106a 0.0801 1.15
90a -7.7675 110a 0.6393 1
91a -7.4326 111a 0.7233 4.49
92a -7.2140 110a 0.6393 1.04
92a -7.2140 111a 0.7233 1.31
92a -7.2140 112a 0.7586 1.01
92a -7.2140 114a 1.0207 5.13

166 singlet∆E (eV): 7.48Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 104a -0.3911 1.53
89a -8.5409 104a -0.3911 1.69
90a -7.7675 106a 0.0801 1.31
90a -7.7675 107a 0.1933 1.42
90a -7.7675 109a 0.5016 1.77
91a -7.4326 111a 0.7233 7.58
92a -7.2140 110a 0.6393 1.42
92a -7.2140 114a 1.0207 2.5
92a -7.2140 116a 1.1050 1.89
93a -6.9276 117a 1.2563 2.22

167 singlet∆E (eV): 7.49Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 110a 0.6393 1.23
91a -7.4326 110a 0.6393 1.14
91a -7.4326 111a 0.7233 4.82
92a -7.2140 114a 1.0207 1.51
93a -6.9276 115a 1.0707 2.25
93a -6.9276 117a 1.2563 1.08
93a -6.9276 119a 1.4482 1.03
94a -6.8583 115a 1.0707 1.23
94a -6.8583 117a 1.2563 1.24
95a -6.8239 114a 1.0207 1.85

168 singlet∆E (eV): 7.50Osc. strength : 4.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 104a -0.3911 2.73
89a -8.5409 104a -0.3911 2.48
90a -7.7675 109a 0.5016 8.84
92a -7.2140 110a 0.6393 1.32
92a -7.2140 114a 1.0207 2.02
92a -7.2140 118a 1.3555 1.67
93a -6.9276 114a 1.0207 12.34
93a -6.9276 116a 1.1050 7.6
93a -6.9276 118a 1.3555 1.86
94a -6.8583 115a 1.0707 1.83

169 singlet∆E (eV): 7.51Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 107a 0.1933 10.06
90a -7.7675 108a 0.3763 5.3
90a -7.7675 109a 0.5016 13.53
91a -7.4326 110a 0.6393 1.49
91a -7.4326 111a 0.7233 9.75
91a -7.4326 112a 0.7586 19.84
91a -7.4326 113a 0.9191 4.85
92a -7.2140 113a 0.9191 1.72
92a -7.2140 117a 1.2563 2.04
93a -6.9276 118a 1.3555 1.02

170 singlet∆E (eV): 7.52Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 107a 0.1933 1.3
90a -7.7675 109a 0.5016 4.04
92a -7.2140 110a 0.6393 1.59
92a -7.2140 113a 0.9191 2.25
92a -7.2140 114a 1.0207 1.05
92a -7.2140 116a 1.1050 2.61
92a -7.2140 118a 1.3555 2.69
93a -6.9276 112a 0.7586 1.19
93a -6.9276 114a 1.0207 3.48
93a -6.9276 115a 1.0707 5.22

171 singlet∆E (eV): 7.53Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 110a 0.6393 1.76
91a -7.4326 111a 0.7233 4.14
92a -7.2140 113a 0.9191 6.06
92a -7.2140 115a 1.0707 2.51
92a -7.2140 117a 1.2563 2.59
92a -7.2140 118a 1.3555 5.79
93a -6.9276 114a 1.0207 6.72
93a -6.9276 116a 1.1050 11.83
93a -6.9276 117a 1.2563 1.71
93a -6.9276 119a 1.4482 3.12

172 singlet∆E (eV): 7.54Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 104a -0.3911 1.64
90a -7.7675 109a 0.5016 2.2
91a -7.4326 112a 0.7586 1.13
93a -6.9276 115a 1.0707 1.02
93a -6.9276 117a 1.2563 3.6
94a -6.8583 117a 1.2563 1.57
94a -6.8583 118a 1.3555 1.69
95a -6.8239 110a 0.6393 1.05
95a -6.8239 111a 0.7233 1.39
95a -6.8239 114a 1.0207 2.1

173 singlet∆E (eV): 7.55Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.6019 104a -0.3911 1.38
90a -7.7675 107a 0.1933 1.25
90a -7.7675 109a 0.5016 8.51
90a -7.7675 110a 0.6393 2.78
90a -7.7675 111a 0.7233 1.19
92a -7.2140 113a 0.9191 2.67
92a -7.2140 116a 1.1050 1.14
92a -7.2140 117a 1.2563 4.97
92a -7.2140 118a 1.3555 1.67
93a -6.9276 114a 1.0207 1.43

174 singlet∆E (eV): 7.56Osc. strength : 9.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 108a 0.3763 1.4
90a -7.7675 109a 0.5016 1.43
91a -7.4326 111a 0.7233 3.24
91a -7.4326 112a 0.7586 3.6
92a -7.2140 113a 0.9191 1.92
93a -6.9276 115a 1.0707 2.72
93a -6.9276 118a 1.3555 1.93
94a -6.8583 119a 1.4482 1.06
96a -6.7459 119a 1.4482 5.07
96a -6.7459 120a 1.6341 1.44

175 singlet∆E (eV): 7.58Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 107a 0.1933 4.68
90a -7.7675 108a 0.3763 10.31
90a -7.7675 109a 0.5016 8.9
90a -7.7675 110a 0.6393 6.18
90a -7.7675 111a 0.7233 2.36
91a -7.4326 110a 0.6393 1.52
91a -7.4326 112a 0.7586 25.57
91a -7.4326 113a 0.9191 1.59
92a -7.2140 114a 1.0207 1.16
92a -7.2140 116a 1.1050 1.27

176 singlet∆E (eV): 7.60Osc. strength : 4.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 104a -0.3911 1.15
90a -7.7675 108a 0.3763 1.41
90a -7.7675 109a 0.5016 1.87
91a -7.4326 111a 0.7233 8.05
91a -7.4326 112a 0.7586 1.31
92a -7.2140 113a 0.9191 42.54
92a -7.2140 115a 1.0707 4.01
92a -7.2140 116a 1.1050 2.19
92a -7.2140 118a 1.3555 1.35
92a -7.2140 120a 1.6341 2.12

177 singlet∆E (eV): 7.60Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 104a -0.3911 1.06
90a -7.7675 108a 0.3763 1.25
91a -7.4326 111a 0.7233 4.66
91a -7.4326 112a 0.7586 8.76
92a -7.2140 114a 1.0207 1.34
92a -7.2140 116a 1.1050 1.14
92a -7.2140 117a 1.2563 3.02
93a -6.9276 115a 1.0707 2.62
93a -6.9276 116a 1.1050 2.1
93a -6.9276 117a 1.2563 2.04

178 singlet∆E (eV): 7.61Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.8239 111a 0.7233 1.18
95a -6.8239 114a 1.0207 8.32
95a -6.8239 116a 1.1050 21.78
95a -6.8239 117a 1.2563 3.43
95a -6.8239 118a 1.3555 37.36
95a -6.8239 119a 1.4482 4.85
95a -6.8239 120a 1.6341 3.85
95a -6.8239 122a 1.7556 2.76
95a -6.8239 126a 2.1467 1.62
97a -6.4057 125a 1.9619 1.65

179 singlet∆E (eV): 7.62Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 104a -0.3911 3.52
90a -7.7675 108a 0.3763 2.87
90a -7.7675 110a 0.6393 1.08
90a -7.7675 111a 0.7233 2.11
91a -7.4326 111a 0.7233 3.99
91a -7.4326 112a 0.7586 9.24
91a -7.4326 113a 0.9191 6.03
93a -6.9276 115a 1.0707 1.02
93a -6.9276 116a 1.1050 2.5
93a -6.9276 121a 1.6871 1.52

180 singlet∆E (eV): 7.63Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 104a -0.3911 7.98
90a -7.7675 111a 0.7233 1.38
91a -7.4326 111a 0.7233 1.46
91a -7.4326 112a 0.7586 2.49
91a -7.4326 113a 0.9191 2.04
93a -6.9276 116a 1.1050 1.08
93a -6.9276 117a 1.2563 1.58
93a -6.9276 120a 1.6341 3.06
94a -6.8583 115a 1.0707 6.59
94a -6.8583 117a 1.2563 8.36

181 singlet∆E (eV): 7.63Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 108a 0.3763 1
90a -7.7675 110a 0.6393 3.14
90a -7.7675 111a 0.7233 5.45
91a -7.4326 111a 0.7233 2.54
91a -7.4326 113a 0.9191 9.21
92a -7.2140 115a 1.0707 1.56
92a -7.2140 120a 1.6341 1.04
93a -6.9276 117a 1.2563 3.9
93a -6.9276 118a 1.3555 2.66
93a -6.9276 121a 1.6871 1.68

182 singlet∆E (eV): 7.64Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 102a -0.6824 11.75
86a -8.9992 103a -0.5238 5.32
87a -8.7798 102a -0.6824 6.92
87a -8.7798 103a -0.5238 6.79
87a -8.7798 104a -0.3911 43.1
93a -6.9276 116a 1.1050 1.05
94a -6.8583 115a 1.0707 1.56
96a -6.7459 119a 1.4482 1.47
96a -6.7459 121a 1.6871 2.86
97a -6.4057 124a 1.8950 1.08

183 singlet∆E (eV): 7.65Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7675 110a 0.6393 1.49
90a -7.7675 111a 0.7233 1.51
91a -7.4326 113a 0.9191 3.19
92a -7.2140 115a 1.0707 3.02
92a -7.2140 117a 1.2563 7.53
93a -6.9276 115a 1.0707 3.53
93a -6.9276 117a 1.2563 4.59
93a -6.9276 121a 1.6871 4.7
94a -6.8583 115a 1.0707 1.38
94a -6.8583 117a 1.2563 2.65

184 singlet∆E (eV): 7.66Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 103a -0.5238 1.05
93a -6.9276 115a 1.0707 2.19
93a -6.9276 117a 1.2563 1.32
93a -6.9276 120a 1.6341 1.58
93a -6.9276 121a 1.6871 1.64
94a -6.8583 115a 1.0707 20.5
94a -6.8583 116a 1.1050 1.44
94a -6.8583 117a 1.2563 6.5
94a -6.8583 119a 1.4482 12.7
96a -6.7459 120a 1.6341 1.15

185 singlet∆E (eV): 7.67Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 102a -0.6824 16.11
86a -8.9992 103a -0.5238 1.29
87a -8.7798 102a -0.6824 3.13
87a -8.7798 103a -0.5238 13.55
87a -8.7798 104a -0.3911 15.87
88a -8.6019 105a 0.0380 1.38
92a -7.2140 117a 1.2563 2.14
93a -6.9276 115a 1.0707 2.12
94a -6.8583 119a 1.4482 2.96
95a -6.8239 114a 1.0207 1.67

186 singlet∆E (eV): 7.68Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 102a -0.6824 9.14
87a -8.7798 102a -0.6824 1.64
87a -8.7798 103a -0.5238 7.56
87a -8.7798 104a -0.3911 9.13
90a -7.7675 110a 0.6393 1.44
91a -7.4326 113a 0.9191 4.05
92a -7.2140 113a 0.9191 3.68
92a -7.2140 117a 1.2563 2.37
92a -7.2140 118a 1.3555 1
93a -6.9276 115a 1.0707 4.26

187 singlet∆E (eV): 7.68Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 102a -0.6824 1.49
87a -8.7798 103a -0.5238 1.19
87a -8.7798 104a -0.3911 1.81
92a -7.2140 113a 0.9191 1.45
92a -7.2140 114a 1.0207 1.1
92a -7.2140 115a 1.0707 1.44
92a -7.2140 117a 1.2563 4.25
93a -6.9276 115a 1.0707 1.48
93a -6.9276 117a 1.2563 4.02
93a -6.9276 121a 1.6871 1.47

188 singlet∆E (eV): 7.69Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7798 104a -0.3911 3.52
90a -7.7675 110a 0.6393 1.3
91a -7.4326 110a 0.6393 1.72
91a -7.4326 111a 0.7233 1.48
91a -7.4326 112a 0.7586 1.08
92a -7.2140 110a 0.6393 1.05
92a -7.2140 113a 0.9191 4.01
92a -7.2140 114a 1.0207 3.38
92a -7.2140 115a 1.0707 5.26
92a -7.2140 117a 1.2563 9.82

189 singlet∆E (eV): 7.72Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 1.65
85a -9.8159 104a -0.3911 2.97
91a -7.4326 114a 1.0207 1.06
92a -7.2140 113a 0.9191 3.14
92a -7.2140 118a 1.3555 25.35
92a -7.2140 120a 1.6341 2.05
93a -6.9276 117a 1.2563 4.19
93a -6.9276 118a 1.3555 5.28
93a -6.9276 119a 1.4482 3.22
93a -6.9276 120a 1.6341 6.29

190 singlet∆E (eV): 7.74Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 102a -0.6824 1.34
86a -8.9992 103a -0.5238 1.96
88a -8.6019 105a 0.0380 1.06
90a -7.7675 110a 0.6393 1.28
90a -7.7675 111a 0.7233 5.12
90a -7.7675 112a 0.7586 9.83
90a -7.7675 114a 1.0207 1.31
91a -7.4326 113a 0.9191 4.44
91a -7.4326 114a 1.0207 26.33
92a -7.2140 114a 1.0207 3.79

191 singlet∆E (eV): 7.75Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 17.23
85a -9.8159 104a -0.3911 5.4
86a -8.9992 103a -0.5238 1.03
86a -8.9992 104a -0.3911 1.45
87a -8.7798 104a -0.3911 1.25
88a -8.6019 105a 0.0380 1.18
89a -8.5409 106a 0.0801 1.29
90a -7.7675 110a 0.6393 2.06
92a -7.2140 113a 0.9191 1.43
92a -7.2140 114a 1.0207 4.53

192 singlet∆E (eV): 7.76Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 5.39
85a -9.8159 104a -0.3911 1.27
89a -8.5409 105a 0.0380 1.91
89a -8.5409 106a 0.0801 1.77
90a -7.7675 112a 0.7586 2.57
92a -7.2140 115a 1.0707 1.22
92a -7.2140 116a 1.1050 1.97
92a -7.2140 117a 1.2563 3.14
92a -7.2140 118a 1.3555 2.7
93a -6.9276 114a 1.0207 1.2

193 singlet∆E (eV): 7.77Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 3.54
85a -9.8159 104a -0.3911 1.27
88a -8.6019 102a -0.6824 1.17
88a -8.6019 105a 0.0380 6.5
88a -8.6019 106a 0.0801 3.3
88a -8.6019 107a 0.1933 1.3
89a -8.5409 102a -0.6824 2.23
89a -8.5409 105a 0.0380 19.59
89a -8.5409 106a 0.0801 15.98
89a -8.5409 107a 0.1933 5.69

194 singlet∆E (eV): 7.78Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9992 103a -0.5238 1.1
88a -8.6019 102a -0.6824 1.26
88a -8.6019 105a 0.0380 3.3
88a -8.6019 106a 0.0801 2.14
89a -8.5409 105a 0.0380 11.99
90a -7.7675 109a 0.5016 2.2
90a -7.7675 110a 0.6393 3.11
90a -7.7675 112a 0.7586 11.71
90a -7.7675 114a 1.0207 1.42
91a -7.4326 111a 0.7233 1.42

195 singlet∆E (eV): 7.78Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 5.31
86a -8.9992 103a -0.5238 1.04
90a -7.7675 110a 0.6393 2.62
90a -7.7675 112a 0.7586 4.05
92a -7.2140 114a 1.0207 1.25
92a -7.2140 115a 1.0707 3.28
92a -7.2140 117a 1.2563 2.45
92a -7.2140 118a 1.3555 6.94
93a -6.9276 116a 1.1050 1.43
93a -6.9276 119a 1.4482 6.09

196 singlet∆E (eV): 7.79Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 1.41
86a -8.9992 102a -0.6824 1.62
86a -8.9992 103a -0.5238 15.05
86a -8.9992 104a -0.3911 1.65
87a -8.7798 102a -0.6824 2.3
87a -8.7798 103a -0.5238 1.22
88a -8.6019 105a 0.0380 2.03
88a -8.6019 106a 0.0801 2.11
89a -8.5409 105a 0.0380 4.74
90a -7.7675 111a 0.7233 1.45

197 singlet∆E (eV): 7.80Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 7.61
86a -8.9992 103a -0.5238 2.56
87a -8.7798 102a -0.6824 1.01
88a -8.6019 105a 0.0380 10.08
88a -8.6019 106a 0.0801 1.45
89a -8.5409 105a 0.0380 6.28
89a -8.5409 106a 0.0801 1.52
90a -7.7675 109a 0.5016 1.55
90a -7.7675 110a 0.6393 6.1
91a -7.4326 113a 0.9191 7.02

198 singlet∆E (eV): 7.80Osc. strength : 8.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 5.27
85a -9.8159 104a -0.3911 1.73
86a -8.9992 102a -0.6824 1.18
86a -8.9992 103a -0.5238 16.78
87a -8.7798 102a -0.6824 1.77
87a -8.7798 103a -0.5238 1.5
88a -8.6019 105a 0.0380 4.26
89a -8.5409 106a 0.0801 2
90a -7.7675 112a 0.7586 7.62
91a -7.4326 115a 1.0707 1.56

199 singlet∆E (eV): 7.81Osc. strength : 6.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 2.55
86a -8.9992 103a -0.5238 3.44
88a -8.6019 105a 0.0380 3.45
89a -8.5409 106a 0.0801 1.94
90a -7.7675 109a 0.5016 3.78
90a -7.7675 110a 0.6393 10.32
90a -7.7675 111a 0.7233 1.69
90a -7.7675 112a 0.7586 1.06
91a -7.4326 111a 0.7233 2.62
91a -7.4326 113a 0.9191 16.7

200 singlet∆E (eV): 7.81Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.8159 98a -1.3753 21.26
86a -8.9992 103a -0.5238 8.77
86a -8.9992 104a -0.3911 1.07
87a -8.7798 102a -0.6824 1.01
88a -8.6019 105a 0.0380 1.47
89a -8.5409 106a 0.0801 2.03
90a -7.7675 111a 0.7233 1.9
90a -7.7675 112a 0.7586 1.73
91a -7.4326 114a 1.0207 1.46
91a -7.4326 115a 1.0707 4.27

Final results

Total Energy -2174.8892828 Eh
Final Single Point Energy -2174.79890227
Nuclear Repulsion 2535.64550892 Eh

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