GENERAL INFO

Title: /Principal_dataset/3d 3d-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328823
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H10N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.759165
S2 C20 1.758835
O3 H36 0.964621
O3 C11 1.361037
N4 C23 1.377700
N4 H27 1.009133
N4 H28 1.029395
N5 H29 1.034574
N5 C17 1.368231
N5 H30 1.008841
O6 C26 1.264965
O7 C16 1.268635
C8 C15 1.515415
C8 H31 1.095988
C8 C12 1.522026
C8 C25 1.516565
C9 H32 1.087068
C9 C11 1.389366
C9 C10 1.387018
C10 C12 1.391879
C10 H33 1.084257
C11 C13 1.387426
C12 C14 1.392528
C13 H34 1.084952
C13 C14 1.387464
C14 H35 1.084275
C15 C16 1.430419
C15 C17 1.390836
C16 N18 1.367544
C17 N19 1.349322
N18 C20 1.334332
N19 C20 1.340989
N21 C23 1.346970
N21 C22 1.342598
C22 N24 1.332436
C23 C25 1.391441
N24 C26 1.368100
C25 C26 1.429292

Solvation input

CPCM Dielectric -0.87357327Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1927.43383867 Eh
Nuclear Repulsion 2547.08333192 Eh
Electronic Energy -4474.51717059 Eh
One Electron Energy -7803.38179883 Eh
Two Electron Energy 3328.86462824 Eh
Potential Energy -3847.47105950 Eh
Kinetic Energy 1920.03722084 Eh
Virial Ratio 2.00385233

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.56306 -1.31949 4.24357
y 0.16944 0.30190 0.47134
z 14.56009 -4.25796 10.30213
μ [Debye] 28.34577

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -70.832893 0.00 0 0.0000
1 singlet -70.695905 3.73 30065 332.613 8.57E-03 1.31E-01 -9.17E-02 2.61E-01 3.06E-01
2 singlet -70.694586 3.76 30355 329.442 1.36E-02 3.29E-01 -6.60E-02 -1.86E-01 3.84E-01
3 singlet -70.687609 3.95 31886 313.621 6.23E-02 -1.60E-01 9.74E-02 -7.79E-01 8.02E-01
4 singlet -70.683664 4.06 32752 305.330 8.50E-02 -8.91E-01 2.17E-01 1.14E-01 9.24E-01
5 singlet -70.682515 4.09 33004 302.997 3.93E-02 1.69E-01 6.00E-01 -5.58E-02 6.26E-01
6 singlet -70.682214 4.10 33070 302.391 3.99E-02 1.19E-01 6.07E-01 1.21E-01 6.30E-01
7 singlet -70.680909 4.14 33356 299.795 4.51E-03 1.66E-01 -1.15E-01 -6.04E-02 2.10E-01
8 singlet -70.677942 4.22 34008 294.055 2.97E-03 1.58E-01 -4.45E-02 -4.31E-02 1.69E-01
9 singlet -70.675348 4.29 34577 289.214 4.68E-01 -1.93 4.19E-01 7.29E-01 2.11
10 singlet -70.674139 4.32 34842 287.011 1.94E-02 -3.66E-01 2.08E-01 7.64E-02 4.28E-01
11 singlet -70.673452 4.34 34993 285.775 4.47E-03 -1.09E-01 2.70E-02 1.70E-01 2.05E-01
12 singlet -70.673025 4.35 35087 285.011 6.41E-03 -5.93E-02 -1.26E-02 -2.37E-01 2.45E-01
13 singlet -70.672837 4.36 35128 284.676 1.03E-02 -2.94E-01 6.58E-02 7.46E-02 3.10E-01
14 singlet -70.671642 4.39 35390 282.567 1.97E-03 1.02E-01 -7.12E-02 -5.16E-02 1.35E-01
15 singlet -70.671264 4.40 35473 281.906 3.49E-03 1.44E-01 -1.06E-01 -1.55E-02 1.80E-01
16 singlet -70.670311 4.42 35682 280.253 4.90E-02 6.04E-01 -1.65E-01 2.43E-01 6.72E-01
17 singlet -70.669354 4.45 35892 278.613 8.93E-02 4.80E-02 9.64E-02 8.98E-01 9.05E-01
18 singlet -70.666625 4.52 36491 274.041 5.45E-02 -2.77E-01 -5.05E-02 -6.41E-01 7.01E-01
19 singlet -70.666109 4.54 36605 273.192 3.93E-02 2.20E-01 5.48E-01 6.58E-02 5.94E-01
20 singlet -70.665958 4.54 36638 272.946 1.32E-03 3.19E-02 4.48E-02 9.44E-02 1.09E-01
21 singlet -70.663958 4.60 37077 269.714 2.44E-02 -3.79E-01 2.12E-01 1.66E-01 4.65E-01
22 singlet -70.663716 4.60 37130 269.328 2.52E-02 -3.64E-01 2.68E-01 -1.38E-01 4.73E-01
23 singlet -70.663385 4.61 37202 268.803 3.74E-02 -8.90E-02 1.11E-01 -5.57E-01 5.75E-01
24 singlet -70.662146 4.65 37474 266.851 2.01E-02 3.70E-01 -1.48E-01 -1.32E-01 4.20E-01
25 singlet -70.661347 4.67 37650 265.609 3.40E-03 2.01E-02 1.71E-01 -3.96E-03 1.72E-01
26 singlet -70.660469 4.69 37842 264.256 4.29E-03 5.25E-03 1.93E-01 -4.76E-03 1.93E-01
27 singlet -70.660354 4.69 37868 264.080 3.94E-03 1.35E-01 -1.15E-01 4.92E-02 1.85E-01
28 singlet -70.659399 4.72 38077 262.626 3.33E-02 -1.12E-01 -1.45E-01 5.04E-01 5.36E-01
29 singlet -70.658649 4.74 38242 261.496 1.05E-02 5.56E-02 2.39E-01 -1.75E-01 3.01E-01
30 singlet -70.658532 4.74 38267 261.321 1.57E-03 -5.10E-04 -1.09E-01 -3.99E-02 1.16E-01
31 singlet -70.656980 4.79 38608 259.015 4.71E-03 -7.27E-03 -8.39E-02 -1.82E-01 2.00E-01
32 singlet -70.656309 4.81 38756 258.030 3.16E-02 -3.58E-01 1.20E-01 -3.54E-01 5.18E-01
33 singlet -70.656199 4.81 38780 257.870 1.09E-02 -2.38E-01 -1.84E-01 -4.71E-02 3.05E-01
34 singlet -70.656171 4.81 38786 257.830 8.22E-03 3.65E-02 -2.70E-04 2.61E-01 2.64E-01
35 singlet -70.655135 4.84 39013 256.326 7.65E-03 2.32E-02 2.43E-01 6.75E-02 2.54E-01
36 singlet -70.654362 4.86 39183 255.216 4.66E-02 4.73E-01 1.86E-01 3.63E-01 6.25E-01
37 singlet -70.654080 4.87 39245 254.815 3.59E-02 -2.80E-01 -3.30E-01 3.37E-01 5.49E-01
38 singlet -70.653524 4.88 39367 254.025 1.94E-02 2.29E-01 -1.82E-01 -2.76E-01 4.03E-01
39 singlet -70.652678 4.90 39552 252.832 1.01E-01 -8.26E-01 3.28E-01 2.25E-01 9.17E-01
40 singlet -70.652039 4.92 39693 251.939 2.70E-02 4.39E-01 -1.72E-01 -4.56E-02 4.74E-01
41 singlet -70.651684 4.93 39771 251.445 1.17E-02 2.09E-01 -1.73E-01 -1.52E-01 3.11E-01
42 singlet -70.651468 4.94 39818 251.146 1.62E-02 -5.93E-02 2.18E-01 2.87E-01 3.66E-01
43 singlet -70.650900 4.95 39943 250.361 1.34E-02 6.41E-02 -5.26E-02 -3.22E-01 3.33E-01
44 singlet -70.650565 4.96 40016 249.902 5.62E-03 8.53E-02 -7.34E-02 -1.83E-01 2.15E-01
45 singlet -70.649545 4.99 40240 248.511 6.04E-02 -3.68E-01 -1.60E-01 5.77E-01 7.02E-01
46 singlet -70.648768 5.01 40411 247.463 2.55E-03 1.19E-01 9.66E-03 7.97E-02 1.44E-01
47 singlet -70.648655 5.01 40435 247.311 4.13E-02 5.39E-01 -2.04E-01 5.94E-02 5.80E-01
48 singlet -70.648355 5.02 40501 246.910 3.49E-03 7.33E-02 -1.00E-02 1.51E-01 1.68E-01
49 singlet -70.647654 5.04 40655 245.975 1.57E-02 2.81E-01 -1.29E-01 -1.76E-01 3.57E-01
50 singlet -70.647145 5.05 40767 245.300 5.82E-02 6.64E-01 -8.44E-02 1.46E-01 6.86E-01
51 singlet -70.646806 5.06 40841 244.854 6.61E-03 2.24E-01 6.89E-03 5.38E-02 2.30E-01
52 singlet -70.645626 5.10 41100 243.311 3.38E-02 -9.85E-02 6.69E-02 5.06E-01 5.20E-01
53 singlet -70.644991 5.11 41239 242.489 9.14E-03 -3.33E-02 -1.91E-02 -2.67E-01 2.70E-01
54 singlet -70.644856 5.12 41269 242.314 1.98E-02 -9.75E-02 5.03E-02 3.82E-01 3.98E-01
55 singlet -70.644301 5.13 41391 241.602 4.32E-03 6.74E-02 -6.95E-02 -1.58E-01 1.85E-01
56 singlet -70.643846 5.14 41491 241.020 1.91E-02 -3.20E-01 2.21E-01 1.38E-02 3.89E-01
57 singlet -70.643778 5.15 41506 240.933 5.03E-03 1.78E-01 7.57E-02 -4.79E-02 1.99E-01
58 singlet -70.642860 5.17 41707 239.769 1.27E-02 6.68E-02 -3.01E-01 7.28E-02 3.17E-01
59 singlet -70.642387 5.18 41811 239.174 4.32E-04 5.00E-02 -3.81E-03 2.97E-02 5.83E-02
60 singlet -70.642150 5.19 41863 238.877 2.34E-03 -7.72E-02 -1.09E-01 -2.38E-02 1.35E-01
61 singlet -70.641847 5.20 41930 238.498 4.61E-04 -8.04E-03 5.96E-02 -2.91E-03 6.02E-02
62 singlet -70.641517 5.21 42002 238.087 4.11E-03 8.94E-03 -1.40E-01 1.12E-01 1.79E-01
63 singlet -70.641121 5.22 42089 237.595 8.35E-03 8.52E-02 -9.18E-02 2.22E-01 2.55E-01
64 singlet -70.640602 5.23 42203 236.954 1.96E-02 -1.24E-01 3.39E-01 1.47E-01 3.91E-01
65 singlet -70.640499 5.24 42225 236.828 3.63E-03 -1.19E-01 -1.11E-01 -3.96E-02 1.68E-01
66 singlet -70.640253 5.24 42279 236.524 9.37E-03 -6.50E-02 -2.61E-01 1.70E-02 2.70E-01
67 singlet -70.639454 5.26 42455 235.548 7.85E-03 1.10E-01 9.02E-02 -2.01E-01 2.46E-01
68 singlet -70.638901 5.28 42576 234.876 1.46E-02 -2.16E-01 -1.51E-01 2.07E-01 3.36E-01
69 singlet -70.638272 5.30 42714 234.117 6.75E-03 6.61E-03 -6.59E-02 -2.18E-01 2.28E-01
70 singlet -70.637896 5.31 42797 233.666 5.57E-03 -8.90E-02 1.64E-01 -8.85E-02 2.07E-01
71 singlet -70.637385 5.32 42909 233.055 4.59E-03 8.72E-02 6.87E-02 1.51E-01 1.87E-01
72 singlet -70.637206 5.32 42948 232.841 5.53E-03 1.48E-01 8.91E-02 -1.12E-01 2.06E-01
73 singlet -70.636698 5.34 43059 232.239 4.16E-03 4.92E-02 -9.57E-02 1.42E-01 1.78E-01
74 singlet -70.636528 5.34 43097 232.038 7.39E-03 -3.93E-02 -1.24E-01 1.98E-01 2.37E-01
75 singlet -70.636380 5.35 43129 231.864 1.48E-02 -1.26E-02 3.32E-01 5.06E-02 3.36E-01
76 singlet -70.636029 5.36 43206 231.450 2.91E-02 2.32E-01 4.09E-01 2.52E-02 4.71E-01
77 singlet -70.635710 5.37 43276 231.075 1.04E-03 -3.09E-02 -8.36E-02 5.15E-03 8.93E-02
78 singlet -70.635620 5.37 43296 230.970 3.38E-03 4.48E-02 1.51E-01 -2.57E-02 1.60E-01
79 singlet -70.635438 5.37 43336 230.757 5.25E-02 5.60E-01 2.87E-01 4.83E-02 6.31E-01
80 singlet -70.634858 5.39 43463 230.081 6.56E-03 8.29E-02 1.78E-01 1.05E-01 2.23E-01
81 singlet -70.634236 5.41 43600 229.360 2.78E-02 -2.93E-01 -3.20E-01 -1.45E-01 4.58E-01
82 singlet -70.634136 5.41 43622 229.245 1.56E-02 2.90E-01 9.06E-02 -1.58E-01 3.43E-01
83 singlet -70.633908 5.41 43672 228.983 5.35E-02 5.32E-01 1.39E-01 3.17E-01 6.35E-01
84 singlet -70.633586 5.42 43743 228.613 1.21E-02 7.56E-02 2.02E-01 -2.11E-01 3.01E-01
85 singlet -70.632780 5.45 43919 227.692 1.58E-02 -2.24E-01 9.69E-02 2.42E-01 3.44E-01
86 singlet -70.632448 5.45 43992 227.315 9.33E-03 1.70E-01 -5.21E-02 -1.95E-01 2.64E-01
87 singlet -70.632299 5.46 44025 227.146 8.88E-04 -7.20E-02 3.54E-02 1.39E-02 8.14E-02
88 singlet -70.631808 5.47 44133 226.591 7.26E-04 -3.42E-02 6.48E-02 -6.17E-03 7.36E-02
89 singlet -70.631526 5.48 44195 226.274 2.58E-03 7.03E-02 -9.46E-02 -7.33E-02 1.38E-01
90 singlet -70.631005 5.49 44309 225.690 2.51E-03 6.26E-02 -4.32E-02 -1.13E-01 1.36E-01
91 singlet -70.630710 5.50 44374 225.361 1.46E-02 3.44E-02 6.72E-02 3.20E-01 3.29E-01
92 singlet -70.630654 5.50 44386 225.298 1.06E-02 -3.21E-02 -2.56E-01 -1.09E-01 2.81E-01
93 singlet -70.629981 5.52 44534 224.552 1.29E-02 3.53E-02 1.94E-01 2.38E-01 3.09E-01
94 singlet -70.629666 5.53 44603 224.203 1.23E-02 2.79E-01 -1.05E-01 -3.79E-02 3.01E-01
95 singlet -70.629032 5.55 44742 223.506 9.52E-03 -1.42E-01 6.49E-02 2.13E-01 2.64E-01
96 singlet -70.628757 5.55 44802 223.205 5.77E-03 -1.44E-01 1.04E-01 -1.03E-01 2.05E-01
97 singlet -70.628466 5.56 44866 222.886 3.73E-03 -1.58E-01 7.91E-03 4.77E-02 1.65E-01
98 singlet -70.627922 5.58 44986 222.295 1.52E-02 1.58E-01 2.74E-01 -1.07E-01 3.34E-01
99 singlet -70.627660 5.58 45043 222.012 9.97E-03 -7.25E-02 1.02E-01 -2.39E-01 2.70E-01
100 singlet -70.627409 5.59 45098 221.740 6.16E-03 4.65E-02 -1.62E-01 -1.28E-01 2.12E-01
101 singlet -70.627259 5.60 45131 221.578 5.00E-02 5.91E-01 7.77E-02 -9.21E-02 6.04E-01
102 singlet -70.626978 5.60 45193 221.276 2.42E-02 4.09E-01 8.30E-02 -4.39E-02 4.19E-01
103 singlet -70.626839 5.61 45223 221.126 1.82E-02 1.41E-01 7.09E-02 3.27E-01 3.64E-01
104 singlet -70.626616 5.61 45272 220.888 1.97E-02 1.67E-01 -2.88E-01 -1.80E-01 3.79E-01
105 singlet -70.626060 5.63 45394 220.294 2.61E-02 3.80E-01 -1.88E-01 -9.90E-02 4.35E-01
106 singlet -70.625821 5.63 45447 220.039 1.54E-02 2.92E-01 1.60E-01 -2.00E-02 3.34E-01
107 singlet -70.625568 5.64 45502 219.772 7.07E-02 -6.99E-01 -1.33E-01 6.97E-02 7.15E-01
108 singlet -70.625462 5.64 45525 219.660 9.76E-03 9.42E-02 7.04E-02 2.38E-01 2.65E-01
109 singlet -70.625245 5.65 45573 219.430 5.41E-03 1.94E-01 -1.72E-02 3.27E-02 1.97E-01
110 singlet -70.624968 5.66 45634 219.137 1.09E-02 2.65E-01 6.30E-02 -6.61E-02 2.81E-01
111 singlet -70.624652 5.67 45703 218.805 9.76E-03 1.09E-01 -2.30E-01 -7.25E-02 2.65E-01
112 singlet -70.624362 5.67 45767 218.500 1.17E-02 -2.15E-01 -1.83E-01 6.88E-02 2.91E-01
113 singlet -70.624186 5.68 45806 218.316 6.29E-03 2.04E-01 2.50E-02 5.17E-02 2.12E-01
114 singlet -70.624031 5.68 45840 218.154 1.34E-04 6.74E-03 4.34E-03 3.00E-02 3.11E-02
115 singlet -70.623464 5.70 45964 217.563 3.65E-03 -4.10E-02 4.18E-02 -1.50E-01 1.61E-01
116 singlet -70.623393 5.70 45980 217.490 2.24E-02 -1.75E-01 1.69E-01 3.18E-01 4.00E-01
117 singlet -70.623234 5.71 46015 217.324 1.80E-02 2.73E-01 -2.00E-01 1.18E-01 3.59E-01
118 singlet -70.622943 5.71 46078 217.023 1.28E-03 1.04E-02 7.75E-02 -5.53E-02 9.58E-02
119 singlet -70.622687 5.72 46135 216.759 8.67E-03 3.00E-05 -1.05E-01 -2.25E-01 2.48E-01
120 singlet -70.622404 5.73 46197 216.468 4.01E-04 1.17E-02 -3.68E-02 3.70E-02 5.34E-02
121 singlet -70.622248 5.73 46231 216.307 2.91E-03 -1.03E-01 8.32E-02 -5.66E-02 1.44E-01
122 singlet -70.621924 5.74 46302 215.975 1.52E-02 -2.00E-01 -1.30E-01 2.25E-01 3.29E-01
123 singlet -70.621799 5.74 46330 215.847 5.32E-03 6.66E-02 -1.43E-01 -1.13E-01 1.94E-01
124 singlet -70.621477 5.75 46400 215.519 5.92E-03 1.16E-01 1.11E-01 -1.26E-01 2.05E-01
125 singlet -70.621006 5.77 46503 215.040 2.46E-03 1.24E-01 -3.95E-02 -1.76E-02 1.32E-01
126 singlet -70.620669 5.77 46577 214.698 3.48E-02 -2.03E-02 4.80E-01 1.21E-01 4.96E-01
127 singlet -70.620284 5.79 46662 214.310 5.62E-03 -5.02E-02 1.89E-01 -3.78E-02 1.99E-01
128 singlet -70.619942 5.79 46737 213.966 1.09E-02 -2.15E-01 1.20E-01 -1.26E-01 2.77E-01
129 singlet -70.619538 5.81 46826 213.560 9.54E-03 -1.71E-01 1.03E-01 -1.63E-01 2.59E-01
130 singlet -70.619450 5.81 46845 213.472 1.00E-02 -1.41E-01 6.46E-02 2.15E-01 2.65E-01
131 singlet -70.619168 5.82 46907 213.191 3.57E-02 -1.87E-01 -2.24E-01 4.06E-01 5.00E-01
132 singlet -70.618927 5.82 46960 212.950 4.22E-02 -4.41E-01 3.10E-01 -7.16E-02 5.44E-01
133 singlet -70.618499 5.83 47054 212.526 4.22E-02 4.36E-01 -1.29E-01 2.97E-01 5.43E-01
134 singlet -70.618422 5.84 47071 212.449 3.13E-03 7.91E-03 -1.34E-01 6.23E-02 1.48E-01
135 singlet -70.618278 5.84 47102 212.306 3.01E-04 1.69E-02 2.41E-02 3.51E-02 4.59E-02
136 singlet -70.618191 5.84 47121 212.221 6.11E-03 -1.25E-01 4.55E-02 -1.57E-01 2.06E-01
137 singlet -70.617826 5.85 47201 211.860 1.78E-02 2.74E-01 -7.84E-02 -2.07E-01 3.52E-01
138 singlet -70.617393 5.86 47297 211.434 1.08E-02 -7.49E-02 -1.07E-01 -2.41E-01 2.75E-01
139 singlet -70.616860 5.88 47413 210.913 6.55E-03 4.96E-02 1.52E-01 1.40E-01 2.13E-01
140 singlet -70.616817 5.88 47423 210.871 4.17E-02 5.12E-01 -5.53E-02 1.56E-01 5.38E-01
141 singlet -70.616531 5.89 47486 210.592 1.45E-02 2.03E-01 -2.03E-01 -1.34E-01 3.17E-01
142 singlet -70.616052 5.90 47591 210.127 6.73E-03 1.40E-01 -4.52E-02 1.57E-01 2.15E-01
143 singlet -70.615777 5.91 47651 209.860 5.75E-03 -2.12E-02 -3.31E-02 -1.95E-01 1.99E-01
144 singlet -70.615110 5.93 47798 209.218 3.72E-02 -1.98E-01 6.25E-02 4.61E-01 5.06E-01
145 singlet -70.614977 5.93 47827 209.090 4.96E-03 -1.00E-03 -8.37E-02 1.64E-01 1.84E-01
146 singlet -70.614753 5.94 47876 208.875 1.67E-02 -1.06E-01 -1.48E-01 -2.86E-01 3.39E-01
147 singlet -70.614354 5.95 47963 208.494 6.78E-03 1.45E-01 1.14E-01 1.10E-01 2.15E-01
148 singlet -70.614155 5.95 48007 208.305 3.09E-02 -1.43E-01 4.37E-01 -2.57E-03 4.60E-01
149 singlet -70.614041 5.96 48032 208.196 1.01E-02 -7.83E-03 -2.53E-01 -7.13E-02 2.63E-01
150 singlet -70.613796 5.96 48086 207.963 2.44E-03 -8.23E-02 4.38E-02 8.98E-02 1.29E-01
151 singlet -70.613447 5.97 48163 207.632 6.72E-03 1.73E-01 1.26E-01 2.50E-03 2.14E-01
152 singlet -70.613386 5.97 48176 207.575 3.65E-02 -6.76E-02 7.58E-02 4.89E-01 5.00E-01
153 singlet -70.613241 5.98 48208 207.438 1.16E-02 2.71E-01 -1.66E-02 -7.33E-02 2.81E-01
154 singlet -70.612960 5.98 48269 207.173 6.82E-03 1.90E-01 4.68E-02 -9.01E-02 2.15E-01
155 singlet -70.612892 5.99 48284 207.109 2.15E-02 3.49E-01 -2.52E-02 -1.54E-01 3.83E-01
156 singlet -70.612502 6.00 48370 206.742 1.63E-02 -2.21E-01 7.72E-02 -2.37E-01 3.33E-01
157 singlet -70.612441 6.00 48383 206.685 3.92E-03 -1.58E-01 2.84E-02 2.53E-02 1.63E-01
158 singlet -70.611917 6.01 48498 206.195 1.47E-02 -2.46E-01 1.88E-01 6.32E-02 3.16E-01
159 singlet -70.611751 6.02 48535 206.040 7.98E-03 -2.74E-02 -2.30E-01 -1.55E-02 2.32E-01
160 singlet -70.611356 6.03 48621 205.673 2.92E-02 1.13E-02 -4.43E-01 -3.68E-02 4.45E-01
161 singlet -70.611014 6.04 48697 205.355 4.87E-03 1.19E-01 -1.33E-01 2.72E-02 1.81E-01
162 singlet -70.610905 6.04 48720 205.255 9.46E-03 4.05E-02 2.42E-01 6.08E-02 2.52E-01
163 singlet -70.610737 6.05 48757 205.099 2.44E-02 3.39E-01 3.69E-02 -2.20E-01 4.06E-01
164 singlet -70.610124 6.06 48892 204.535 2.03E-02 -1.04E-02 -3.12E-01 1.98E-01 3.69E-01
165 singlet -70.609777 6.07 48968 204.217 7.99E-03 1.08E-01 9.93E-02 -1.79E-01 2.31E-01
166 singlet -70.609383 6.08 49055 203.857 4.91E-03 -1.09E-01 -1.01E-01 -1.03E-01 1.81E-01
167 singlet -70.609218 6.09 49091 203.706 2.60E-03 4.99E-02 1.26E-02 -1.21E-01 1.32E-01
168 singlet -70.608925 6.09 49155 203.440 3.60E-03 -1.14E-01 1.04E-01 1.20E-02 1.55E-01
169 singlet -70.608712 6.10 49202 203.247 9.82E-03 2.21E-01 1.26E-01 2.37E-02 2.56E-01
170 singlet -70.608558 6.10 49236 203.107 9.78E-03 -1.23E-01 -1.98E-01 -1.05E-01 2.55E-01
171 singlet -70.608460 6.11 49257 203.019 1.24E-02 1.08E-01 2.60E-01 -6.17E-02 2.88E-01
172 singlet -70.608232 6.11 49307 202.812 1.37E-02 2.38E-01 2.93E-02 -1.84E-01 3.03E-01
173 singlet -70.607969 6.12 49365 202.575 3.61E-03 -7.22E-02 -1.35E-01 2.36E-02 1.55E-01
174 singlet -70.607582 6.13 49450 202.228 4.72E-02 -4.24E-01 -3.60E-01 -6.23E-02 5.60E-01
175 singlet -70.607053 6.15 49566 201.754 3.93E-02 -2.24E-01 4.24E-01 -1.75E-01 5.11E-01
176 singlet -70.606877 6.15 49604 201.597 1.28E-02 -5.18E-02 2.11E-01 1.94E-01 2.91E-01
177 singlet -70.606799 6.15 49622 201.527 6.88E-03 1.77E-01 -4.29E-02 -1.10E-01 2.13E-01
178 singlet -70.606483 6.16 49691 201.246 1.09E-02 1.18E-01 2.18E-01 1.01E-01 2.68E-01
179 singlet -70.606302 6.17 49731 201.085 1.74E-02 -7.17E-02 1.32E-01 3.04E-01 3.39E-01
180 singlet -70.606272 6.17 49737 201.059 1.17E-02 -1.51E-01 1.57E-01 1.73E-01 2.78E-01
181 singlet -70.605849 6.18 49830 200.684 2.50E-02 -3.71E-01 1.62E-01 3.21E-02 4.06E-01
182 singlet -70.605493 6.19 49908 200.370 2.61E-02 -1.99E-01 -3.63E-01 -2.41E-02 4.14E-01
183 singlet -70.605065 6.20 50002 199.993 1.23E-02 -3.95E-02 -1.11E-01 2.59E-01 2.85E-01
184 singlet -70.604979 6.20 50021 199.917 2.32E-02 2.25E-01 3.07E-01 -8.77E-02 3.91E-01
185 singlet -70.604934 6.20 50031 199.878 8.60E-03 -2.11E-01 -1.07E-01 2.07E-02 2.37E-01
186 singlet -70.604696 6.21 50083 199.670 5.57E-02 4.42E-01 3.11E-01 2.70E-01 6.05E-01
187 singlet -70.604363 6.22 50156 199.379 7.75E-03 -1.13E-01 1.05E-01 1.63E-01 2.25E-01
188 singlet -70.604226 6.22 50186 199.260 5.64E-02 -2.27E-01 -5.56E-01 -9.56E-02 6.08E-01
189 singlet -70.603941 6.23 50249 199.011 1.72E-02 2.08E-01 -2.03E-01 -1.67E-01 3.35E-01
190 singlet -70.603796 6.23 50281 198.885 2.79E-02 -2.03E-01 2.99E-02 3.74E-01 4.27E-01
191 singlet -70.603569 6.24 50331 198.689 4.69E-02 -9.86E-02 -2.74E-01 -4.71E-01 5.54E-01
192 singlet -70.603542 6.24 50336 198.665 2.84E-03 7.48E-02 -8.95E-02 -7.04E-02 1.36E-01
193 singlet -70.603085 6.25 50437 198.270 1.21E-02 2.52E-01 8.97E-02 8.79E-02 2.82E-01
194 singlet -70.602870 6.26 50484 198.085 4.65E-02 1.64E-01 -3.75E-01 -3.67E-01 5.50E-01
195 singlet -70.602719 6.26 50517 197.955 2.64E-03 9.07E-02 9.44E-02 8.61E-03 1.31E-01
196 singlet -70.602572 6.27 50549 197.829 4.03E-02 1.69E-01 4.80E-01 5.90E-02 5.12E-01
197 singlet -70.602172 6.28 50637 197.486 2.98E-03 7.47E-02 -1.16E-01 1.45E-02 1.39E-01
198 singlet -70.601984 6.28 50678 197.325 2.60E-02 -2.73E-01 -3.05E-01 -3.38E-02 4.11E-01
199 singlet -70.601748 6.29 50730 197.123 1.94E-02 9.04E-02 3.13E-01 1.40E-01 3.55E-01
200 singlet -70.601538 6.30 50776 196.945 7.08E-04 -3.52E-02 -5.00E-02 2.90E-02 6.77E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.73Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 101a 0.1669 1.65
100a -4.2972 101a 0.1669 90.57
100a -4.2972 102a 0.1832 6.47

2 singlet∆E (eV): 3.76Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6951 104a 0.4633 4.28
100a -4.2972 101a 0.1669 3.67
100a -4.2972 102a 0.1832 70.97
100a -4.2972 103a 0.3892 16.71

3 singlet∆E (eV): 3.95Osc. strength : 6.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 102a 0.1832 1.06
99a -4.6951 101a 0.1669 3.56
99a -4.6951 102a 0.1832 15.4
99a -4.6951 103a 0.3892 7.73
99a -4.6951 105a 0.5202 1.08
100a -4.2972 104a 0.4633 59.7
100a -4.2972 105a 0.5202 3.56
100a -4.2972 108a 0.8331 1.23

4 singlet∆E (eV): 4.06Osc. strength : 8.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6951 102a 0.1832 1.41
100a -4.2972 103a 0.3892 1.39
100a -4.2972 104a 0.4633 8.93
100a -4.2972 105a 0.5202 80.79
100a -4.2972 106a 0.7760 1.55

5 singlet∆E (eV): 4.09Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7240 101a 0.1669 2.22
98a -4.7240 102a 0.1832 33
98a -4.7240 103a 0.3892 18.96
98a -4.7240 104a 0.4633 31.05
98a -4.7240 108a 0.8331 8.32
98a -4.7240 109a 0.9054 1.19

6 singlet∆E (eV): 4.10Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 101a 0.1669 10.09
97a -4.7356 102a 0.1832 24.81
97a -4.7356 103a 0.3892 12.7
97a -4.7356 104a 0.4633 20.29
97a -4.7356 105a 0.5202 12.5
97a -4.7356 106a 0.7760 1.07
97a -4.7356 107a 0.8245 1.33
97a -4.7356 109a 0.9054 4.61
99a -4.6951 101a 0.1669 1.61
99a -4.6951 102a 0.1832 2.5

7 singlet∆E (eV): 4.14Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6951 104a 0.4633 2.99
99a -4.6951 108a 0.8331 1.1
100a -4.2972 101a 0.1669 3.02
100a -4.2972 102a 0.1832 18.19
100a -4.2972 103a 0.3892 65.27
100a -4.2972 108a 0.8331 1.66
100a -4.2972 109a 0.9054 2.74

8 singlet∆E (eV): 4.22Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 101a 0.1669 1.5
97a -4.7356 101a 0.1669 3.44
98a -4.7240 101a 0.1669 1.17
99a -4.6951 101a 0.1669 77.97
99a -4.6951 102a 0.1832 10.82

9 singlet∆E (eV): 4.29Osc. strength : 4.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 111a 1.1296 1
99a -4.6951 111a 1.1296 2.38
100a -4.2972 104a 0.4633 1.34
100a -4.2972 106a 0.7760 45.8
100a -4.2972 107a 0.8245 28.7
100a -4.2972 109a 0.9054 1.37
100a -4.2972 110a 1.0118 9.51

10 singlet∆E (eV): 4.32Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 102a 0.1832 3.63
96a -5.2489 103a 0.3892 2.57
96a -5.2489 105a 0.5202 1.04
97a -4.7356 104a 0.4633 2.1
97a -4.7356 106a 0.7760 1.07
99a -4.6951 102a 0.1832 4.37
99a -4.6951 104a 0.4633 16.86
99a -4.6951 105a 0.5202 5.01
99a -4.6951 108a 0.8331 1.3
100a -4.2972 103a 0.3892 5.36

11 singlet∆E (eV): 4.34Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 101a 0.1669 1.36
97a -4.7356 102a 0.1832 1.11
97a -4.7356 105a 0.5202 11.49
97a -4.7356 106a 0.7760 14.45
97a -4.7356 107a 0.8245 15.64
97a -4.7356 108a 0.8331 1.92
97a -4.7356 109a 0.9054 4.16
97a -4.7356 110a 1.0118 6.23
97a -4.7356 111a 1.1296 15.7
97a -4.7356 113a 1.2052 5.66

12 singlet∆E (eV): 4.35Osc. strength : 6.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 102a 0.1832 1.54
98a -4.7240 105a 0.5202 1.44
98a -4.7240 106a 0.7760 4.36
98a -4.7240 107a 0.8245 4.2
98a -4.7240 110a 1.0118 4.68
98a -4.7240 111a 1.1296 4.01
98a -4.7240 113a 1.2052 1.38
99a -4.6951 101a 0.1669 3.75
99a -4.6951 102a 0.1832 31.12
99a -4.6951 103a 0.3892 4.47

13 singlet∆E (eV): 4.36Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7240 104a 0.4633 1.13
98a -4.7240 105a 0.5202 5.21
98a -4.7240 106a 0.7760 13.38
98a -4.7240 107a 0.8245 13.7
98a -4.7240 108a 0.8331 1.09
98a -4.7240 110a 1.0118 13.61
98a -4.7240 111a 1.1296 11.26
98a -4.7240 113a 1.2052 3.96
98a -4.7240 114a 1.2775 1.04
99a -4.6951 101a 0.1669 1.59

14 singlet∆E (eV): 4.39Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 101a 0.1669 29.56
97a -4.7356 102a 0.1832 5.73
98a -4.7240 101a 0.1669 48.72
98a -4.7240 102a 0.1832 6.49
99a -4.6951 101a 0.1669 3.71

15 singlet∆E (eV): 4.40Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 101a 0.1669 46.83
97a -4.7356 102a 0.1832 8.39
98a -4.7240 101a 0.1669 36.2
98a -4.7240 102a 0.1832 4.25

16 singlet∆E (eV): 4.42Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -4.6951 102a 0.1832 2.19
99a -4.6951 104a 0.4633 3
99a -4.6951 108a 0.8331 1.81
100a -4.2972 103a 0.3892 1.22
100a -4.2972 106a 0.7760 30.68
100a -4.2972 107a 0.8245 19.95
100a -4.2972 108a 0.8331 9.4
100a -4.2972 109a 0.9054 4.79
100a -4.2972 110a 1.0118 12.37

17 singlet∆E (eV): 4.45Osc. strength : 8.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 104a 0.4633 1.2
99a -4.6951 102a 0.1832 4.29
99a -4.6951 103a 0.3892 11.72
99a -4.6951 104a 0.4633 3.13
99a -4.6951 106a 0.7760 3.18
99a -4.6951 108a 0.8331 1.22
99a -4.6951 109a 0.9054 4.53
100a -4.2972 106a 0.7760 4.64
100a -4.2972 108a 0.8331 36.57
100a -4.2972 109a 0.9054 12.22

18 singlet∆E (eV): 4.52Osc. strength : 5.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 104a 0.4633 1.39
97a -4.7356 102a 0.1832 1.87
97a -4.7356 104a 0.4633 1.01
99a -4.6951 104a 0.4633 11.51
99a -4.6951 105a 0.5202 50.16
99a -4.6951 107a 0.8245 2.56
100a -4.2972 104a 0.4633 1.08
100a -4.2972 110a 1.0118 3.36
100a -4.2972 111a 1.1296 9.47
100a -4.2972 112a 1.1874 1.77

19 singlet∆E (eV): 4.54Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 101a 0.1669 1.11
97a -4.7356 102a 0.1832 13.65
97a -4.7356 103a 0.3892 1.22
97a -4.7356 104a 0.4633 4.04
97a -4.7356 105a 0.5202 3.46
97a -4.7356 109a 0.9054 4.56
98a -4.7240 101a 0.1669 5.56
98a -4.7240 102a 0.1832 31.7
98a -4.7240 103a 0.3892 1.98
98a -4.7240 104a 0.4633 7.01

20 singlet∆E (eV): 4.54Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 101a 0.1669 3.23
97a -4.7356 102a 0.1832 30.93
97a -4.7356 103a 0.3892 2.33
97a -4.7356 104a 0.4633 2.07
97a -4.7356 105a 0.5202 5.16
97a -4.7356 107a 0.8245 1.77
97a -4.7356 109a 0.9054 7.75
98a -4.7240 101a 0.1669 2.88
98a -4.7240 102a 0.1832 14.74
98a -4.7240 104a 0.4633 6.74

21 singlet∆E (eV): 4.60Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 102a 0.1832 1.19
97a -4.7356 103a 0.3892 1.11
99a -4.6951 103a 0.3892 4.72
99a -4.6951 104a 0.4633 2.75
99a -4.6951 105a 0.5202 3.27
99a -4.6951 112a 1.1874 1.01
100a -4.2972 108a 0.8331 6.75
100a -4.2972 109a 0.9054 6.66
100a -4.2972 110a 1.0118 6.04
100a -4.2972 111a 1.1296 27.77

22 singlet∆E (eV): 4.60Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7240 104a 0.4633 1.11
99a -4.6951 103a 0.3892 6.86
99a -4.6951 104a 0.4633 8.94
99a -4.6951 105a 0.5202 2.93
99a -4.6951 107a 0.8245 1.65
99a -4.6951 108a 0.8331 1.6
100a -4.2972 107a 0.8245 1.68
100a -4.2972 108a 0.8331 7.25
100a -4.2972 109a 0.9054 13.84
100a -4.2972 110a 1.0118 14.79

23 singlet∆E (eV): 4.61Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 102a 0.1832 1.33
97a -4.7356 103a 0.3892 2.64
97a -4.7356 104a 0.4633 1.65
98a -4.7240 103a 0.3892 1.51
99a -4.6951 102a 0.1832 3.98
99a -4.6951 103a 0.3892 32.1
99a -4.6951 104a 0.4633 5.04
99a -4.6951 106a 0.7760 8.56
99a -4.6951 107a 0.8245 1.86
99a -4.6951 110a 1.0118 1.23

24 singlet∆E (eV): 4.65Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 102a 0.1832 2
97a -4.7356 103a 0.3892 1.7
97a -4.7356 106a 0.7760 1.07
99a -4.6951 102a 0.1832 1.06
99a -4.6951 103a 0.3892 15.02
99a -4.6951 104a 0.4633 7.86
99a -4.6951 107a 0.8245 1.33
99a -4.6951 109a 0.9054 2.51
99a -4.6951 114a 1.2775 1.05
100a -4.2972 103a 0.3892 1.73

25 singlet∆E (eV): 4.67Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 102a 0.1832 1.49
96a -5.2489 104a 0.4633 1.16
97a -4.7356 105a 0.5202 3.27
98a -4.7240 103a 0.3892 3.49
98a -4.7240 104a 0.4633 1.5
98a -4.7240 105a 0.5202 3.25
99a -4.6951 103a 0.3892 1.07
99a -4.6951 104a 0.4633 3.25
99a -4.6951 105a 0.5202 16.34
99a -4.6951 107a 0.8245 10.59

26 singlet∆E (eV): 4.69Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 103a 0.3892 39.95
97a -4.7356 104a 0.4633 1.71
97a -4.7356 105a 0.5202 4.84
97a -4.7356 106a 0.7760 2.71
97a -4.7356 107a 0.8245 2.75
97a -4.7356 109a 0.9054 2.18
97a -4.7356 110a 1.0118 2.77
97a -4.7356 114a 1.2775 1.58
98a -4.7240 103a 0.3892 12.33
98a -4.7240 104a 0.4633 3.7

27 singlet∆E (eV): 4.69Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 103a 0.3892 18.42
97a -4.7356 105a 0.5202 3.23
97a -4.7356 106a 0.7760 1.35
97a -4.7356 110a 1.0118 1.03
98a -4.7240 103a 0.3892 34.42
98a -4.7240 104a 0.4633 21.96
98a -4.7240 105a 0.5202 3.95
98a -4.7240 110a 1.0118 1.33
98a -4.7240 112a 1.1874 1.03
100a -4.2972 110a 1.0118 2.44

28 singlet∆E (eV): 4.72Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 104a 0.4633 1.28
97a -4.7356 103a 0.3892 6.38
97a -4.7356 104a 0.4633 4.03
97a -4.7356 105a 0.5202 1.88
97a -4.7356 106a 0.7760 1.65
98a -4.7240 103a 0.3892 1.41
98a -4.7240 105a 0.5202 1.14
99a -4.6951 104a 0.4633 3.91
99a -4.6951 106a 0.7760 9.52
99a -4.6951 113a 1.2052 1.54

29 singlet∆E (eV): 4.74Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 104a 0.4633 24.4
97a -4.7356 105a 0.5202 12.83
97a -4.7356 106a 0.7760 1.55
97a -4.7356 107a 0.8245 1.22
97a -4.7356 112a 1.1874 1.29
98a -4.7240 103a 0.3892 4.34
98a -4.7240 105a 0.5202 20.85
98a -4.7240 106a 0.7760 1.33
98a -4.7240 107a 0.8245 2.9
99a -4.6951 105a 0.5202 1.27

30 singlet∆E (eV): 4.74Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 103a 0.3892 1.64
97a -4.7356 104a 0.4633 14.3
97a -4.7356 105a 0.5202 15.41
97a -4.7356 106a 0.7760 2.22
97a -4.7356 107a 0.8245 1.85
97a -4.7356 112a 1.1874 1.04
98a -4.7240 103a 0.3892 8.1
98a -4.7240 105a 0.5202 33.39
98a -4.7240 106a 0.7760 3.09
98a -4.7240 107a 0.8245 4.18

31 singlet∆E (eV): 4.79Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 101a 0.1669 6.12
96a -5.2489 101a 0.1669 78.46
96a -5.2489 102a 0.1832 5.1
100a -4.2972 101a 0.1669 1.62

32 singlet∆E (eV): 4.81Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 104a 0.4633 1.05
96a -5.2489 102a 0.1832 5.06
96a -5.2489 103a 0.3892 1.6
98a -4.7240 104a 0.4633 3.94
98a -4.7240 105a 0.5202 1.15
98a -4.7240 108a 0.8331 5.47
98a -4.7240 112a 1.1874 1.43
98a -4.7240 115a 1.3571 1.69
99a -4.6951 104a 0.4633 1.4
99a -4.6951 106a 0.7760 14.01

33 singlet∆E (eV): 4.81Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 102a 0.1832 13.8
96a -5.2489 103a 0.3892 2.61
98a -4.7240 102a 0.1832 3.58
98a -4.7240 103a 0.3892 1.93
98a -4.7240 104a 0.4633 11.86
98a -4.7240 105a 0.5202 12.15
98a -4.7240 108a 0.8331 22.6
98a -4.7240 109a 0.9054 1.99
98a -4.7240 112a 1.1874 4.12
98a -4.7240 113a 1.2052 1.18

34 singlet∆E (eV): 4.81Osc. strength : 8.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 102a 0.1832 1.5
95a -5.4537 103a 0.3892 1.31
95a -5.4537 105a 0.5202 1.21
96a -5.2489 101a 0.1669 2.31
96a -5.2489 102a 0.1832 37.69
96a -5.2489 103a 0.3892 4.59
96a -5.2489 109a 0.9054 1.33
98a -4.7240 105a 0.5202 1.98
98a -4.7240 108a 0.8331 3.97
98a -4.7240 115a 1.3571 1.32

35 singlet∆E (eV): 4.84Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 102a 0.1832 3.36
97a -4.7356 104a 0.4633 11.46
97a -4.7356 105a 0.5202 15.9
97a -4.7356 106a 0.7760 2.37
97a -4.7356 107a 0.8245 9.83
97a -4.7356 109a 0.9054 17.89
97a -4.7356 111a 1.1296 1.5
97a -4.7356 113a 1.2052 10.22
97a -4.7356 114a 1.2775 5.77
97a -4.7356 115a 1.3571 3.39

36 singlet∆E (eV): 4.86Osc. strength : 4.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 101a 0.1669 1.36
95a -5.4537 102a 0.1832 22.25
95a -5.4537 103a 0.3892 4.81
96a -5.2489 103a 0.3892 1.33
96a -5.2489 104a 0.4633 2.7
96a -5.2489 105a 0.5202 5.78
96a -5.2489 107a 0.8245 1.53
99a -4.6951 106a 0.7760 1.15
99a -4.6951 108a 0.8331 6.99
99a -4.6951 112a 1.1874 1.19

37 singlet∆E (eV): 4.87Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 102a 0.1832 8.85
95a -5.4537 103a 0.3892 2.19
96a -5.2489 101a 0.1669 1.36
96a -5.2489 102a 0.1832 4.69
96a -5.2489 104a 0.4633 2.34
96a -5.2489 106a 0.7760 1.87
99a -4.6951 106a 0.7760 17.64
99a -4.6951 107a 0.8245 6.56
99a -4.6951 109a 0.9054 6.8
99a -4.6951 110a 1.0118 4.35

38 singlet∆E (eV): 4.88Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 102a 0.1832 1.8
97a -4.7356 106a 0.7760 1.17
97a -4.7356 107a 0.8245 1.46
99a -4.6951 106a 0.7760 2.63
99a -4.6951 107a 0.8245 32.14
99a -4.6951 109a 0.9054 3.22
99a -4.6951 110a 1.0118 2.94
99a -4.6951 111a 1.1296 1.1
99a -4.6951 112a 1.1874 1.72
100a -4.2972 111a 1.1296 12.79

39 singlet∆E (eV): 4.90Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 105a 0.5202 2.41
94a -5.6333 101a 0.1669 33.14
94a -5.6333 102a 0.1832 4.78
95a -5.4537 101a 0.1669 26.97
96a -5.2489 101a 0.1669 1.01
96a -5.2489 106a 0.7760 1.72
99a -4.6951 108a 0.8331 2.75
99a -4.6951 110a 1.0118 1.24
99a -4.6951 111a 1.1296 5.86

40 singlet∆E (eV): 4.92Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.6333 101a 0.1669 1.34
95a -5.4537 101a 0.1669 16.19
95a -5.4537 102a 0.1832 18.86
96a -5.2489 101a 0.1669 1.68
96a -5.2489 106a 0.7760 2.35
96a -5.2489 107a 0.8245 2.22
96a -5.2489 110a 1.0118 1.06
98a -4.7240 106a 0.7760 5.31
98a -4.7240 107a 0.8245 1.4
98a -4.7240 110a 1.0118 1.6

41 singlet∆E (eV): 4.93Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.6333 101a 0.1669 1.03
95a -5.4537 101a 0.1669 4.42
97a -4.7356 106a 0.7760 1.26
97a -4.7356 107a 0.8245 2.3
98a -4.7240 105a 0.5202 2.19
98a -4.7240 106a 0.7760 28.64
98a -4.7240 107a 0.8245 7.06
98a -4.7240 109a 0.9054 2.54
98a -4.7240 110a 1.0118 10.03
98a -4.7240 111a 1.1296 5.3

42 singlet∆E (eV): 4.94Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 102a 0.1832 5.22
97a -4.7356 106a 0.7760 11.06
97a -4.7356 107a 0.8245 11.4
97a -4.7356 109a 0.9054 3.85
97a -4.7356 111a 1.1296 3.25
97a -4.7356 113a 1.2052 1.32
97a -4.7356 114a 1.2775 1.27
98a -4.7240 106a 0.7760 7.33
98a -4.7240 110a 1.0118 3.14
98a -4.7240 117a 1.6014 1.01

43 singlet∆E (eV): 4.95Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.6333 101a 0.1669 15.28
94a -5.6333 102a 0.1832 2.89
95a -5.4537 101a 0.1669 23.39
96a -5.2489 101a 0.1669 2.71
97a -4.7356 106a 0.7760 8.26
97a -4.7356 107a 0.8245 4.83
97a -4.7356 109a 0.9054 5.42
97a -4.7356 111a 1.1296 1.42
97a -4.7356 114a 1.2775 1.16
97a -4.7356 117a 1.6014 1.5

44 singlet∆E (eV): 4.96Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.6333 101a 0.1669 20.46
94a -5.6333 102a 0.1832 2.56
95a -5.4537 101a 0.1669 9.5
95a -5.4537 102a 0.1832 2.24
96a -5.2489 107a 0.8245 1.16
97a -4.7356 106a 0.7760 5.38
97a -4.7356 107a 0.8245 2.87
97a -4.7356 109a 0.9054 5.51
97a -4.7356 113a 1.2052 1.12
97a -4.7356 114a 1.2775 1.73

45 singlet∆E (eV): 4.99Osc. strength : 6.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 101a 0.1669 1.97
95a -5.4537 102a 0.1832 2.26
96a -5.2489 104a 0.4633 4.06
99a -4.6951 106a 0.7760 14.05
99a -4.6951 107a 0.8245 11.18
99a -4.6951 108a 0.8331 1.92
99a -4.6951 111a 1.1296 1.42
99a -4.6951 112a 1.1874 1.34
99a -4.6951 113a 1.2052 6.61
100a -4.2972 112a 1.1874 11.36

46 singlet∆E (eV): 5.01Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.6333 102a 0.1832 1.49
97a -4.7356 105a 0.5202 1.17
97a -4.7356 106a 0.7760 3.74
97a -4.7356 107a 0.8245 5.29
97a -4.7356 108a 0.8331 1.59
97a -4.7356 109a 0.9054 1.55
97a -4.7356 110a 1.0118 1.39
97a -4.7356 111a 1.1296 12.87
97a -4.7356 112a 1.1874 19.57
97a -4.7356 113a 1.2052 8.14

47 singlet∆E (eV): 5.01Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 105a 0.5202 1.27
97a -4.7356 112a 1.1874 1.18
98a -4.7240 103a 0.3892 4.2
98a -4.7240 106a 0.7760 1.01
98a -4.7240 107a 0.8245 4.26
98a -4.7240 108a 0.8331 6.12
98a -4.7240 109a 0.9054 1.22
98a -4.7240 110a 1.0118 6.12
98a -4.7240 111a 1.1296 4.66
98a -4.7240 112a 1.1874 1.66

48 singlet∆E (eV): 5.02Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.06
88a -6.2399 103a 0.3892 1.55
94a -5.6333 101a 0.1669 7.97
94a -5.6333 102a 0.1832 57.6
94a -5.6333 103a 0.3892 4.59
95a -5.4537 102a 0.1832 2.32
95a -5.4537 103a 0.3892 2.09
96a -5.2489 104a 0.4633 4.25
100a -4.2972 115a 1.3571 3.39

49 singlet∆E (eV): 5.04Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.7938 102a 0.1832 1.05
96a -5.2489 103a 0.3892 1.47
96a -5.2489 104a 0.4633 12.71
96a -5.2489 105a 0.5202 1.67
97a -4.7356 106a 0.7760 2.57
97a -4.7356 107a 0.8245 2.48
97a -4.7356 112a 1.1874 1.58
98a -4.7240 103a 0.3892 1.43
98a -4.7240 106a 0.7760 2.03
98a -4.7240 107a 0.8245 3.9

50 singlet∆E (eV): 5.05Osc. strength : 5.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.7938 102a 0.1832 2.54
94a -5.6333 102a 0.1832 2.05
94a -5.6333 103a 0.3892 1.17
95a -5.4537 104a 0.4633 1.83
96a -5.2489 102a 0.1832 1.7
96a -5.2489 103a 0.3892 5.47
96a -5.2489 104a 0.4633 9.53
96a -5.2489 106a 0.7760 2.68
96a -5.2489 107a 0.8245 1.21
98a -4.7240 103a 0.3892 1.15

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.7938 101a 0.1669 1.09
93a -5.7938 102a 0.1832 2.13
94a -5.6333 102a 0.1832 5.25
95a -5.4537 103a 0.3892 1.26
96a -5.2489 102a 0.1832 1.37
96a -5.2489 104a 0.4633 11.44
96a -5.2489 105a 0.5202 3.03
99a -4.6951 103a 0.3892 2.01
99a -4.6951 107a 0.8245 1.25
99a -4.6951 108a 0.8331 15.59

52 singlet∆E (eV): 5.10Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 102a 0.1832 1.51
96a -5.2489 103a 0.3892 4.85
97a -4.7356 104a 0.4633 1.29
97a -4.7356 107a 0.8245 1.88
97a -4.7356 110a 1.0118 5.41
98a -4.7240 107a 0.8245 1.22
99a -4.6951 106a 0.7760 1.4
99a -4.6951 107a 0.8245 2.29
99a -4.6951 110a 1.0118 43.35
99a -4.6951 111a 1.1296 5.64

53 singlet∆E (eV): 5.11Osc. strength : 9.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.7938 102a 0.1832 1.04
95a -5.4537 102a 0.1832 1.96
95a -5.4537 105a 0.5202 1.92
96a -5.2489 104a 0.4633 2.22
96a -5.2489 105a 0.5202 17.41
97a -4.7356 103a 0.3892 1.06
97a -4.7356 106a 0.7760 6.75
97a -4.7356 107a 0.8245 3.05
97a -4.7356 110a 1.0118 23.66
97a -4.7356 111a 1.1296 1.33

54 singlet∆E (eV): 5.12Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -5.2489 102a 0.1832 1.92
96a -5.2489 103a 0.3892 2.54
96a -5.2489 104a 0.4633 3.68
96a -5.2489 105a 0.5202 15.84
97a -4.7356 103a 0.3892 1.32
97a -4.7356 106a 0.7760 7.4
97a -4.7356 107a 0.8245 1.87
97a -4.7356 110a 1.0118 23.64
97a -4.7356 111a 1.1296 2.28
97a -4.7356 118a 1.6577 1.19

55 singlet∆E (eV): 5.13Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.7938 102a 0.1832 2.87
95a -5.4537 104a 0.4633 3.37
96a -5.2489 103a 0.3892 1.32
98a -4.7240 105a 0.5202 2.99
98a -4.7240 107a 0.8245 7.24
98a -4.7240 108a 0.8331 3.01
98a -4.7240 109a 0.9054 2.67
98a -4.7240 110a 1.0118 17.26
98a -4.7240 111a 1.1296 9.67
98a -4.7240 112a 1.1874 1.33

56 singlet∆E (eV): 5.14Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 101a 0.1669 1.14
92a -5.8589 102a 0.1832 1.87
92a -5.8589 103a 0.3892 1.26
93a -5.7938 102a 0.1832 13.63
93a -5.7938 103a 0.3892 2.21
93a -5.7938 104a 0.4633 2.9
94a -5.6333 103a 0.3892 1.31
95a -5.4537 103a 0.3892 3.26
95a -5.4537 104a 0.4633 10.03
95a -5.4537 105a 0.5202 1.89

57 singlet∆E (eV): 5.15Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 102a 0.1832 1.52
92a -5.8589 103a 0.3892 1.1
95a -5.4537 103a 0.3892 2.12
95a -5.4537 104a 0.4633 4.93
96a -5.2489 101a 0.1669 1.36
96a -5.2489 102a 0.1832 8.85
96a -5.2489 103a 0.3892 44.16
96a -5.2489 106a 0.7760 1.33
99a -4.6951 108a 0.8331 8.52
99a -4.6951 109a 0.9054 2.59

58 singlet∆E (eV): 5.17Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 101a 0.1669 2.42
92a -5.8589 102a 0.1832 5.58
92a -5.8589 103a 0.3892 2.62
92a -5.8589 104a 0.4633 1.23
95a -5.4537 102a 0.1832 2.8
95a -5.4537 104a 0.4633 11.64
96a -5.2489 103a 0.3892 1.58
96a -5.2489 104a 0.4633 3.73
96a -5.2489 105a 0.5202 18.84
99a -4.6951 109a 0.9054 9.01

59 singlet∆E (eV): 5.18Osc. strength : 4.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 101a 0.1669 1.24
92a -5.8589 102a 0.1832 1.06
93a -5.7938 102a 0.1832 1.21
95a -5.4537 105a 0.5202 1.98
96a -5.2489 103a 0.3892 1.04
96a -5.2489 104a 0.4633 1.7
97a -4.7356 108a 0.8331 4.52
97a -4.7356 112a 1.1874 1.39
97a -4.7356 113a 1.2052 1.03
98a -4.7240 107a 0.8245 4.48

60 singlet∆E (eV): 5.19Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.7938 101a 0.1669 2
95a -5.4537 105a 0.5202 1.33
97a -4.7356 108a 0.8331 1.18
97a -4.7356 112a 1.1874 1.23
98a -4.7240 104a 0.4633 1.37
98a -4.7240 107a 0.8245 24.08
98a -4.7240 108a 0.8331 9.44
98a -4.7240 111a 1.1296 10.19
98a -4.7240 112a 1.1874 14.79
98a -4.7240 113a 1.2052 1.44

61 singlet∆E (eV): 5.20Osc. strength : 4.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -4.7356 106a 0.7760 1.19
97a -4.7356 107a 0.8245 3.48
97a -4.7356 108a 0.8331 70.41
97a -4.7356 109a 0.9054 3.41
97a -4.7356 113a 1.2052 3.03
97a -4.7356 114a 1.2775 1.08
98a -4.7240 108a 0.8331 1.05
99a -4.6951 108a 0.8331 2.57
99a -4.6951 112a 1.1874 1.2
100a -4.2972 117a 1.6014 1.94

62 singlet∆E (eV): 5.21Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 101a 0.1669 2.43
93a -5.7938 101a 0.1669 63.41
93a -5.7938 102a 0.1832 8.13
95a -5.4537 104a 0.4633 1.75
95a -5.4537 105a 0.5202 2.65
96a -5.2489 105a 0.5202 1.17
97a -4.7356 108a 0.8331 1.17
99a -4.6951 111a 1.1296 1.16
99a -4.6951 113a 1.2052 1.56
100a -4.2972 117a 1.6014 4.55

63 singlet∆E (eV): 5.22Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 102a 0.1832 1.91
95a -5.4537 103a 0.3892 1.19
95a -5.4537 104a 0.4633 1.02
95a -5.4537 105a 0.5202 2.74
96a -5.2489 104a 0.4633 6.57
96a -5.2489 106a 0.7760 2.22
96a -5.2489 107a 0.8245 1.19
99a -4.6951 112a 1.1874 6.89
99a -4.6951 113a 1.2052 23.34
99a -4.6951 114a 1.2775 4.37

64 singlet∆E (eV): 5.23Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 102a 0.1832 3.95
92a -5.8589 103a 0.3892 1
93a -5.7938 101a 0.1669 10.47
93a -5.7938 102a 0.1832 2.6
95a -5.4537 104a 0.4633 7.38
95a -5.4537 105a 0.5202 30.1
96a -5.2489 107a 0.8245 1.28
97a -4.7356 108a 0.8331 1.67
98a -4.7240 109a 0.9054 1.46
99a -4.6951 108a 0.8331 1.07

65 singlet∆E (eV): 5.24Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -4.7240 106a 0.7760 6.57
98a -4.7240 107a 0.8245 3.32
98a -4.7240 108a 0.8331 1.34
98a -4.7240 109a 0.9054 58.22
98a -4.7240 110a 1.0118 1.79
98a -4.7240 111a 1.1296 2.1
98a -4.7240 112a 1.1874 11.32
98a -4.7240 113a 1.2052 1.21
98a -4.7240 114a 1.2775 3.06

66 singlet∆E (eV): 5.24Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 102a 0.1832 1.07
94a -5.6333 103a 0.3892 3.46
95a -5.4537 103a 0.3892 1.72
95a -5.4537 105a 0.5202 1.34
97a -4.7356 104a 0.4633 1.25
97a -4.7356 106a 0.7760 4.21
97a -4.7356 107a 0.8245 10.5
97a -4.7356 109a 0.9054 13.91
97a -4.7356 110a 1.0118 2.62
97a -4.7356 111a 1.1296 12.53

67 singlet∆E (eV): 5.26Osc. strength : 7.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 101a 0.1669 2.51
92a -5.8589 102a 0.1832 1.5
94a -5.6333 102a 0.1832 6.51
94a -5.6333 103a 0.3892 5.49
95a -5.4537 102a 0.1832 7.7
95a -5.4537 103a 0.3892 24.17
95a -5.4537 104a 0.4633 3.55
95a -5.4537 105a 0.5202 6.59
96a -5.2489 103a 0.3892 1.39
96a -5.2489 104a 0.4633 1.25

68 singlet∆E (eV): 5.28Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 101a 0.1669 3.76
92a -5.8589 102a 0.1832 3.97
92a -5.8589 103a 0.3892 1.77
92a -5.8589 104a 0.4633 1.07
94a -5.6333 103a 0.3892 4.3
95a -5.4537 105a 0.5202 4.34
96a -5.2489 105a 0.5202 4.18
96a -5.2489 107a 0.8245 2.22
96a -5.2489 109a 0.9054 2.46
96a -5.2489 110a 1.0118 1.37

69 singlet∆E (eV): 5.30Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -5.6333 103a 0.3892 11.6
96a -5.2489 106a 0.7760 2.04
96a -5.2489 108a 0.8331 1.56
97a -4.7356 111a 1.1296 2.79
97a -4.7356 112a 1.1874 3.4
99a -4.6951 112a 1.1874 5.34
99a -4.6951 114a 1.2775 16.73
99a -4.6951 115a 1.3571 6.15
99a -4.6951 116a 1.4577 3.75
99a -4.6951 121a 1.9608 1.04

70 singlet∆E (eV): 5.31Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 101a 0.1669 10.01
92a -5.8589 102a 0.1832 1.22
92a -5.8589 103a 0.3892 1.38
92a -5.8589 104a 0.4633 1.7
93a -5.7938 102a 0.1832 6.41
94a -5.6333 103a 0.3892 8.44
95a -5.4537 106a 0.7760 2.36
96a -5.2489 104a 0.4633 3.23
96a -5.2489 106a 0.7760 1.66
97a -4.7356 106a 0.7760 1.35

71 singlet∆E (eV): 5.32Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 101a 0.1669 2.88
93a -5.7938 102a 0.1832 5.42
94a -5.6333 105a 0.5202 2.54
95a -5.4537 102a 0.1832 1.02
95a -5.4537 103a 0.3892 16.67
95a -5.4537 106a 0.7760 1.96
95a -5.4537 110a 1.0118 2.15
96a -5.2489 104a 0.4633 3.97
97a -4.7356 106a 0.7760 1.57
97a -4.7356 111a 1.1296 4.3

72 singlet∆E (eV): 5.32Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 1.96
91a -5.9678 101a 0.1669 3.18
91a -5.9678 102a 0.1832 1.34
93a -5.7938 101a 0.1669 3.03
93a -5.7938 102a 0.1832 8.65
93a -5.7938 103a 0.3892 2.16
93a -5.7938 104a 0.4633 1.56
94a -5.6333 103a 0.3892 10.66
95a -5.4537 102a 0.1832 2.18
95a -5.4537 104a 0.4633 7.8

73 singlet∆E (eV): 5.34Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 4.15
91a -5.9678 101a 0.1669 5.56
92a -5.8589 101a 0.1669 37.21
92a -5.8589 102a 0.1832 3.41
93a -5.7938 101a 0.1669 1.29
95a -5.4537 103a 0.3892 2.64
95a -5.4537 105a 0.5202 3.23
96a -5.2489 107a 0.8245 1.54
99a -4.6951 110a 1.0118 1.16
99a -4.6951 115a 1.3571 1.14

74 singlet∆E (eV): 5.34Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 2.18
91a -5.9678 101a 0.1669 2.65
91a -5.9678 102a 0.1832 1.54
92a -5.8589 101a 0.1669 1.26
92a -5.8589 102a 0.1832 4.48
93a -5.7938 101a 0.1669 1.64
94a -5.6333 103a 0.3892 17.55
94a -5.6333 104a 0.4633 1.7
94a -5.6333 105a 0.5202 3.39
95a -5.4537 102a 0.1832 2.38

75 singlet∆E (eV): 5.35Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 102a 0.1832 2.17
92a -5.8589 101a 0.1669 3.07
92a -5.8589 102a 0.1832 2.16
95a -5.4537 106a 0.7760 3.76
96a -5.2489 107a 0.8245 1.71
98a -4.7240 106a 0.7760 3.88
98a -4.7240 109a 0.9054 5.2
98a -4.7240 110a 1.0118 7.36
98a -4.7240 111a 1.1296 16.47
98a -4.7240 112a 1.1874 11.52

76 singlet∆E (eV): 5.36Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 2.15
91a -5.9678 101a 0.1669 4.95
91a -5.9678 102a 0.1832 4.17
92a -5.8589 101a 0.1669 1.1
92a -5.8589 102a 0.1832 3.96
92a -5.8589 103a 0.3892 1.64
93a -5.7938 102a 0.1832 7.35
93a -5.7938 103a 0.3892 1.21
94a -5.6333 103a 0.3892 3.45
94a -5.6333 105a 0.5202 4.75

77 singlet∆E (eV): 5.37Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 101a 0.1669 1.49
91a -5.9678 102a 0.1832 1.33
92a -5.8589 101a 0.1669 2.05
92a -5.8589 102a 0.1832 6.93
92a -5.8589 103a 0.3892 1.16
94a -5.6333 105a 0.5202 2.93
95a -5.4537 103a 0.3892 4.68
95a -5.4537 104a 0.4633 1.19
95a -5.4537 105a 0.5202 9.07
95a -5.4537 107a 0.8245 1.6

78 singlet∆E (eV): 5.37Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 3.24
91a -5.9678 101a 0.1669 17.22
92a -5.8589 101a 0.1669 8.58
92a -5.8589 102a 0.1832 3.35
93a -5.7938 102a 0.1832 2.54
94a -5.6333 104a 0.4633 1.09
95a -5.4537 104a 0.4633 2.64
95a -5.4537 105a 0.5202 2.47
95a -5.4537 106a 0.7760 3.11
95a -5.4537 107a 0.8245 2.06

79 singlet∆E (eV): 5.37Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 102a 0.1832 8.4
91a -5.9678 103a 0.3892 1.99
92a -5.8589 101a 0.1669 2.14
92a -5.8589 102a 0.1832 3.45
92a -5.8589 104a 0.4633 1.35
94a -5.6333 105a 0.5202 6.79
95a -5.4537 104a 0.4633 2.79
96a -5.2489 106a 0.7760 9.71
97a -4.7356 108a 0.8331 1.29
97a -4.7356 110a 1.0118 4.94

80 singlet∆E (eV): 5.39Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 101a 0.1669 3.5
91a -5.9678 102a 0.1832 11.64
91a -5.9678 103a 0.3892 1.21
92a -5.8589 101a 0.1669 4.49
92a -5.8589 102a 0.1832 4.11
92a -5.8589 104a 0.4633 1.08
94a -5.6333 103a 0.3892 2.51
95a -5.4537 105a 0.5202 2.27
96a -5.2489 106a 0.7760 4.31
97a -4.7356 107a 0.8245 1.38

81 singlet∆E (eV): 5.41Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 1.53
90a -6.1057 102a 0.1832 1.49
91a -5.9678 101a 0.1669 17.04
91a -5.9678 102a 0.1832 3.64
91a -5.9678 103a 0.3892 3.3
91a -5.9678 104a 0.4633 1.71
92a -5.8589 102a 0.1832 6.4
92a -5.8589 103a 0.3892 1.05
94a -5.6333 103a 0.3892 1.12
95a -5.4537 104a 0.4633 1.14

82 singlet∆E (eV): 5.41Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 102a 0.1832 3.66
90a -6.1057 103a 0.3892 1.44
91a -5.9678 102a 0.1832 9.86
91a -5.9678 103a 0.3892 1.42
92a -5.8589 102a 0.1832 1.28
94a -5.6333 104a 0.4633 11.01
94a -5.6333 106a 0.7760 1.52
95a -5.4537 106a 0.7760 3.63
95a -5.4537 107a 0.8245 2.8
96a -5.2489 106a 0.7760 1.17

83 singlet∆E (eV): 5.41Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 101a 0.1669 8.06
91a -5.9678 102a 0.1832 3.37
91a -5.9678 103a 0.3892 1.85
94a -5.6333 103a 0.3892 1.66
94a -5.6333 104a 0.4633 1.95
94a -5.6333 105a 0.5202 6.18
95a -5.4537 106a 0.7760 1.53
96a -5.2489 107a 0.8245 1.18
96a -5.2489 111a 1.1296 1.66
97a -4.7356 111a 1.1296 1.05

84 singlet∆E (eV): 5.42Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 102a 0.1832 1.7
90a -6.1057 105a 0.5202 1.35
90a -6.1057 106a 0.7760 1.54
90a -6.1057 107a 0.8245 1.41
90a -6.1057 111a 1.1296 4.64
90a -6.1057 113a 1.2052 1.43
91a -5.9678 101a 0.1669 3.21
91a -5.9678 102a 0.1832 7.95
91a -5.9678 103a 0.3892 1.7
91a -5.9678 105a 0.5202 2.02

85 singlet∆E (eV): 5.45Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 106a 0.7760 1.65
96a -5.2489 106a 0.7760 9.6
96a -5.2489 107a 0.8245 14.85
96a -5.2489 110a 1.0118 3.81
96a -5.2489 113a 1.2052 1.1
97a -4.7356 112a 1.1874 1.67
97a -4.7356 116a 1.4577 2.39
99a -4.6951 111a 1.1296 1.14
99a -4.6951 112a 1.1874 2.36
99a -4.6951 114a 1.2775 1.5

86 singlet∆E (eV): 5.45Osc. strength : 9.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 102a 0.1832 3.08
90a -6.1057 111a 1.1296 1.59
91a -5.9678 107a 0.8245 1.02
93a -5.7938 105a 0.5202 1.84
94a -5.6333 104a 0.4633 33.03
94a -5.6333 108a 0.8331 1.82
95a -5.4537 106a 0.7760 2.65
96a -5.2489 106a 0.7760 2.5
96a -5.2489 107a 0.8245 7.82
97a -4.7356 110a 1.0118 1.08

87 singlet∆E (eV): 5.46Osc. strength : 8.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 102a 0.1832 1.28
93a -5.7938 105a 0.5202 1.18
94a -5.6333 104a 0.4633 2
94a -5.6333 105a 0.5202 2.32
96a -5.2489 106a 0.7760 2.35
98a -4.7240 109a 0.9054 1.64
98a -4.7240 110a 1.0118 2.85
98a -4.7240 112a 1.1874 2.49
98a -4.7240 113a 1.2052 4.36
98a -4.7240 114a 1.2775 21.03

88 singlet∆E (eV): 5.47Osc. strength : 7.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 111a 1.1296 1.77
90a -6.1057 101a 0.1669 1.46
90a -6.1057 102a 0.1832 2.56
90a -6.1057 103a 0.3892 1.44
90a -6.1057 105a 0.5202 1.25
90a -6.1057 106a 0.7760 3.88
90a -6.1057 107a 0.8245 3.23
90a -6.1057 110a 1.0118 2.65
90a -6.1057 111a 1.1296 1.27
91a -5.9678 102a 0.1832 3.12

89 singlet∆E (eV): 5.48Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 111a 1.1296 1.66
90a -6.1057 105a 0.5202 1.09
90a -6.1057 106a 0.7760 3.35
90a -6.1057 107a 0.8245 2.89
90a -6.1057 110a 1.0118 3.3
91a -5.9678 101a 0.1669 1.62
91a -5.9678 105a 0.5202 1
91a -5.9678 106a 0.7760 1.06
91a -5.9678 107a 0.8245 1.21
91a -5.9678 110a 1.0118 1.39

90 singlet∆E (eV): 5.49Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 111a 1.1296 1.01
90a -6.1057 106a 0.7760 1.91
90a -6.1057 107a 0.8245 2.3
90a -6.1057 110a 1.0118 1.98
91a -5.9678 106a 0.7760 1.11
91a -5.9678 110a 1.0118 1.19
93a -5.7938 105a 0.5202 1.15
94a -5.6333 104a 0.4633 9.81
94a -5.6333 105a 0.5202 2.3
94a -5.6333 108a 0.8331 1.32

91 singlet∆E (eV): 5.50Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.05
91a -5.9678 102a 0.1832 1.72
94a -5.6333 104a 0.4633 2.48
94a -5.6333 105a 0.5202 3.76
95a -5.4537 106a 0.7760 6.8
96a -5.2489 106a 0.7760 7.21
96a -5.2489 107a 0.8245 3.34
96a -5.2489 108a 0.8331 1.13
96a -5.2489 111a 1.1296 3.19
96a -5.2489 113a 1.2052 3.29

92 singlet∆E (eV): 5.50Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 106a 0.7760 1.27
91a -5.9678 110a 1.0118 1.41
92a -5.8589 105a 0.5202 1.77
92a -5.8589 107a 0.8245 1.35
94a -5.6333 105a 0.5202 1.87
95a -5.4537 108a 0.8331 1.38
96a -5.2489 108a 0.8331 11.08
96a -5.2489 109a 0.9054 4.23
97a -4.7356 114a 1.2775 1.04
97a -4.7356 115a 1.3571 6.59

93 singlet∆E (eV): 5.52Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.14
89a -6.2148 101a 0.1669 1.1
89a -6.2148 102a 0.1832 1.41
90a -6.1057 101a 0.1669 4.02
90a -6.1057 102a 0.1832 8.12
90a -6.1057 103a 0.3892 2.98
90a -6.1057 105a 0.5202 1.73
93a -5.7938 102a 0.1832 2.5
93a -5.7938 103a 0.3892 1.56
93a -5.7938 104a 0.4633 6.73

94 singlet∆E (eV): 5.53Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 1.87
89a -6.2148 102a 0.1832 3.11
90a -6.1057 104a 0.4633 1.13
91a -5.9678 101a 0.1669 1.24
92a -5.8589 104a 0.4633 1.35
93a -5.7938 103a 0.3892 2.8
93a -5.7938 104a 0.4633 4
93a -5.7938 105a 0.5202 1.63
93a -5.7938 106a 0.7760 1.14
94a -5.6333 105a 0.5202 1.54

95 singlet∆E (eV): 5.55Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 1.68
88a -6.2399 102a 0.1832 1.31
91a -5.9678 101a 0.1669 1.41
93a -5.7938 102a 0.1832 1.05
93a -5.7938 104a 0.4633 19.28
93a -5.7938 105a 0.5202 8.91
94a -5.6333 104a 0.4633 2.05
94a -5.6333 105a 0.5202 2.38
94a -5.6333 106a 0.7760 1.66
95a -5.4537 106a 0.7760 9.36

96 singlet∆E (eV): 5.55Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 9.59
90a -6.1057 101a 0.1669 2.03
90a -6.1057 102a 0.1832 4.04
90a -6.1057 103a 0.3892 1.24
91a -5.9678 101a 0.1669 3.73
91a -5.9678 104a 0.4633 1.04
93a -5.7938 105a 0.5202 9.88
94a -5.6333 104a 0.4633 1.33
94a -5.6333 105a 0.5202 2.77
95a -5.4537 107a 0.8245 5.49

97 singlet∆E (eV): 5.56Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 22.55
88a -6.2399 102a 0.1832 2.81
89a -6.2148 102a 0.1832 1.1
91a -5.9678 101a 0.1669 6.75
91a -5.9678 102a 0.1832 1.78
93a -5.7938 102a 0.1832 1.31
93a -5.7938 103a 0.3892 3.05
94a -5.6333 104a 0.4633 1.35
94a -5.6333 106a 0.7760 2.18
95a -5.4537 106a 0.7760 3.7

98 singlet∆E (eV): 5.58Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 3.01
88a -6.2399 102a 0.1832 1.26
89a -6.2148 102a 0.1832 2
90a -6.1057 102a 0.1832 3.95
90a -6.1057 103a 0.3892 1.27
91a -5.9678 104a 0.4633 1.58
91a -5.9678 105a 0.5202 1.09
92a -5.8589 104a 0.4633 2.01
92a -5.8589 105a 0.5202 1.14
93a -5.7938 103a 0.3892 1.29

99 singlet∆E (eV): 5.58Osc. strength : 9.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 7.99
91a -5.9678 101a 0.1669 3.02
93a -5.7938 102a 0.1832 1.83
93a -5.7938 103a 0.3892 3.62
93a -5.7938 104a 0.4633 2.05
93a -5.7938 105a 0.5202 8.22
93a -5.7938 106a 0.7760 1.01
94a -5.6333 105a 0.5202 2.51
95a -5.4537 106a 0.7760 3.57
95a -5.4537 107a 0.8245 6.14

100 singlet∆E (eV): 5.59Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 2.82
88a -6.2399 102a 0.1832 3.25
93a -5.7938 102a 0.1832 1.3
94a -5.6333 106a 0.7760 2.76
94a -5.6333 107a 0.8245 2.33
95a -5.4537 108a 0.8331 1.45
96a -5.2489 111a 1.1296 1.16
97a -4.7356 118a 1.6577 1.46
98a -4.7240 113a 1.2052 6.73
98a -4.7240 114a 1.2775 1.68

101 singlet∆E (eV): 5.60Osc. strength : 5.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 1.01
88a -6.2399 102a 0.1832 1.92
89a -6.2148 102a 0.1832 1.24
90a -6.1057 101a 0.1669 2.77
92a -5.8589 105a 0.5202 1.37
93a -5.7938 102a 0.1832 3.34
93a -5.7938 103a 0.3892 6.18
93a -5.7938 104a 0.4633 2.84
94a -5.6333 106a 0.7760 2.25
94a -5.6333 107a 0.8245 2.74

102 singlet∆E (eV): 5.60Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 1.67
88a -6.2399 102a 0.1832 1.41
94a -5.6333 106a 0.7760 1.97
94a -5.6333 107a 0.8245 1.64
96a -5.2489 111a 1.1296 2.29
98a -4.7240 111a 1.1296 1.08
98a -4.7240 112a 1.1874 2.49
98a -4.7240 113a 1.2052 5.75
98a -4.7240 116a 1.4577 7.24
98a -4.7240 117a 1.6014 4.94

103 singlet∆E (eV): 5.61Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.66
90a -6.1057 102a 0.1832 1.62
91a -5.9678 105a 0.5202 1.06
93a -5.7938 102a 0.1832 2.61
93a -5.7938 103a 0.3892 25.46
93a -5.7938 105a 0.5202 1.86
93a -5.7938 108a 0.8331 1.33
94a -5.6333 103a 0.3892 1.56
94a -5.6333 105a 0.5202 1.56
94a -5.6333 106a 0.7760 1.43

104 singlet∆E (eV): 5.61Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 101a 0.1669 2.73
89a -6.2148 102a 0.1832 11.1
89a -6.2148 103a 0.3892 3.72
90a -6.1057 101a 0.1669 17.82
90a -6.1057 102a 0.1832 3.08
90a -6.1057 104a 0.4633 3.19
91a -5.9678 101a 0.1669 1.11
92a -5.8589 104a 0.4633 3.18
93a -5.7938 102a 0.1832 1.43
93a -5.7938 104a 0.4633 1.41

105 singlet∆E (eV): 5.63Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 101a 0.1669 9.49
90a -6.1057 102a 0.1832 1.83
92a -5.8589 103a 0.3892 1.21
92a -5.8589 105a 0.5202 1.42
92a -5.8589 107a 0.8245 1.24
93a -5.7938 103a 0.3892 2.07
93a -5.7938 105a 0.5202 2.4
93a -5.7938 106a 0.7760 1.6
95a -5.4537 106a 0.7760 6.49
95a -5.4537 107a 0.8245 3.38

106 singlet∆E (eV): 5.63Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 1.38
90a -6.1057 101a 0.1669 21.75
90a -6.1057 102a 0.1832 4.99
91a -5.9678 105a 0.5202 1.98
93a -5.7938 105a 0.5202 2.69
93a -5.7938 107a 0.8245 1.02
94a -5.6333 106a 0.7760 1.63
95a -5.4537 106a 0.7760 1
95a -5.4537 111a 1.1296 1.82
96a -5.2489 109a 0.9054 1.04

107 singlet∆E (eV): 5.64Osc. strength : 7.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 102a 0.1832 1.04
91a -5.9678 105a 0.5202 6.33
91a -5.9678 106a 0.7760 1.52
92a -5.8589 104a 0.4633 1.3
92a -5.8589 105a 0.5202 8.73
93a -5.7938 103a 0.3892 3.07
94a -5.6333 104a 0.4633 1.19
94a -5.6333 113a 1.2052 1
95a -5.4537 111a 1.1296 3.89
95a -5.4537 113a 1.2052 1.66

108 singlet∆E (eV): 5.64Osc. strength : 9.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 102a 0.1832 3.78
90a -6.1057 101a 0.1669 19.49
90a -6.1057 102a 0.1832 1.62
90a -6.1057 104a 0.4633 1.34
91a -5.9678 102a 0.1832 1.01
91a -5.9678 105a 0.5202 2
92a -5.8589 104a 0.4633 1.09
92a -5.8589 105a 0.5202 2.23
93a -5.7938 105a 0.5202 2.96
94a -5.6333 113a 1.2052 1.45

109 singlet∆E (eV): 5.65Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.8589 105a 0.5202 26.8
93a -5.7938 103a 0.3892 2.17
93a -5.7938 104a 0.4633 1.4
93a -5.7938 105a 0.5202 1.34
93a -5.7938 106a 0.7760 9.24
93a -5.7938 107a 0.8245 1.6
95a -5.4537 106a 0.7760 3.1
95a -5.4537 111a 1.1296 1.08
95a -5.4537 112a 1.1874 1.46
96a -5.2489 110a 1.0118 1.84

110 singlet∆E (eV): 5.66Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 101a 0.1669 3.69
91a -5.9678 105a 0.5202 1.28
92a -5.8589 102a 0.1832 1.68
92a -5.8589 103a 0.3892 1.53
92a -5.8589 104a 0.4633 1.49
92a -5.8589 105a 0.5202 1.44
94a -5.6333 106a 0.7760 1.77
96a -5.2489 108a 0.8331 2.31
96a -5.2489 111a 1.1296 2.41
97a -4.7356 112a 1.1874 1.59

111 singlet∆E (eV): 5.67Osc. strength : 9.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 101a 0.1669 2.66
89a -6.2148 102a 0.1832 1.98
90a -6.1057 101a 0.1669 2.11
90a -6.1057 104a 0.4633 1.4
91a -5.9678 104a 0.4633 2.28
92a -5.8589 102a 0.1832 5.8
92a -5.8589 103a 0.3892 6.64
92a -5.8589 105a 0.5202 8.7
94a -5.6333 106a 0.7760 1.86
94a -5.6333 107a 0.8245 2.08

112 singlet∆E (eV): 5.67Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 6.38
89a -6.2148 101a 0.1669 11.72
89a -6.2148 102a 0.1832 4.96
89a -6.2148 106a 0.7760 1.41
89a -6.2148 107a 0.8245 1.01
91a -5.9678 102a 0.1832 1.18
92a -5.8589 105a 0.5202 2.06
93a -5.7938 104a 0.4633 1.96
94a -5.6333 111a 1.1296 1.23
94a -5.6333 112a 1.1874 1.7

113 singlet∆E (eV): 5.68Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 2.36
88a -6.2399 102a 0.1832 5.91
89a -6.2148 101a 0.1669 1.58
89a -6.2148 105a 0.5202 3.52
89a -6.2148 106a 0.7760 1.43
89a -6.2148 107a 0.8245 1.7
89a -6.2148 110a 1.0118 1
90a -6.1057 111a 1.1296 1.17
91a -5.9678 102a 0.1832 2.05
91a -5.9678 103a 0.3892 2.5

114 singlet∆E (eV): 5.68Osc. strength : 1.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 2.58
89a -6.2148 101a 0.1669 19.73
90a -6.1057 102a 0.1832 5.25
91a -5.9678 104a 0.4633 1.39
91a -5.9678 106a 0.7760 1.15
92a -5.8589 102a 0.1832 5.03
92a -5.8589 103a 0.3892 4.47
92a -5.8589 104a 0.4633 3.81
92a -5.8589 105a 0.5202 2.55
93a -5.7938 104a 0.4633 3.78

115 singlet∆E (eV): 5.70Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 101a 0.1669 30.96
89a -6.2148 102a 0.1832 2.92
90a -6.1057 102a 0.1832 2.31
92a -5.8589 105a 0.5202 1.89
93a -5.7938 103a 0.3892 1.01
93a -5.7938 104a 0.4633 10.02
93a -5.7938 105a 0.5202 4.99
95a -5.4537 108a 0.8331 1.02
95a -5.4537 109a 0.9054 1.28
95a -5.4537 110a 1.0118 1.64

116 singlet∆E (eV): 5.70Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 1.08
88a -6.2399 102a 0.1832 6.07
89a -6.2148 101a 0.1669 1.88
89a -6.2148 102a 0.1832 10.87
89a -6.2148 103a 0.3892 1.15
90a -6.1057 102a 0.1832 2.55
90a -6.1057 104a 0.4633 1.62
91a -5.9678 103a 0.3892 1.2
91a -5.9678 106a 0.7760 1.19
92a -5.8589 102a 0.1832 1.29

117 singlet∆E (eV): 5.71Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 101a 0.1669 1.8
88a -6.2399 102a 0.1832 10.89
88a -6.2399 103a 0.3892 1.71
89a -6.2148 101a 0.1669 1.54
89a -6.2148 102a 0.1832 1.94
91a -5.9678 102a 0.1832 1.46
91a -5.9678 106a 0.7760 1.44
92a -5.8589 102a 0.1832 2.47
92a -5.8589 103a 0.3892 6.19
92a -5.8589 104a 0.4633 1.37

118 singlet∆E (eV): 5.71Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.6
91a -5.9678 102a 0.1832 2.05
91a -5.9678 103a 0.3892 1.25
92a -5.8589 103a 0.3892 1.06
93a -5.7938 104a 0.4633 1.89
93a -5.7938 105a 0.5202 3.57
94a -5.6333 106a 0.7760 7.12
94a -5.6333 107a 0.8245 1.56
94a -5.6333 111a 1.1296 1.15
94a -5.6333 112a 1.1874 1.68

119 singlet∆E (eV): 5.72Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 101a 0.1669 3
91a -5.9678 103a 0.3892 1.93
91a -5.9678 104a 0.4633 1.71
91a -5.9678 105a 0.5202 4.09
93a -5.7938 103a 0.3892 10.73
93a -5.7938 104a 0.4633 1.21
94a -5.6333 106a 0.7760 2.54
94a -5.6333 110a 1.0118 1.63
94a -5.6333 111a 1.1296 2.1
95a -5.4537 108a 0.8331 14.44

120 singlet∆E (eV): 5.73Osc. strength : 4.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.7938 104a 0.4633 1.17
93a -5.7938 106a 0.7760 1.23
95a -5.4537 108a 0.8331 1.54
95a -5.4537 109a 0.9054 2.71
97a -4.7356 117a 1.6014 7.95
97a -4.7356 120a 1.7650 1.53
98a -4.7240 110a 1.0118 4.23
98a -4.7240 113a 1.2052 2.24
98a -4.7240 116a 1.4577 1.25
98a -4.7240 117a 1.6014 23.39

121 singlet∆E (eV): 5.73Osc. strength : 2.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 102a 0.1832 1.05
91a -5.9678 104a 0.4633 2.46
92a -5.8589 103a 0.3892 1.57
92a -5.8589 104a 0.4633 1
93a -5.7938 106a 0.7760 1.85
94a -5.6333 106a 0.7760 7.7
95a -5.4537 107a 0.8245 1.34
95a -5.4537 108a 0.8331 19.31
95a -5.4537 109a 0.9054 1.81
96a -5.2489 108a 0.8331 1.74

122 singlet∆E (eV): 5.74Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 105a 0.5202 1.15
92a -5.8589 103a 0.3892 7.72
92a -5.8589 104a 0.4633 7.24
92a -5.8589 106a 0.7760 1.51
93a -5.7938 104a 0.4633 4.58
93a -5.7938 105a 0.5202 3.43
94a -5.6333 106a 0.7760 3.41
95a -5.4537 107a 0.8245 5.21
95a -5.4537 109a 0.9054 5.9
95a -5.4537 110a 1.0118 1.84

123 singlet∆E (eV): 5.74Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.62
91a -5.9678 104a 0.4633 3.4
91a -5.9678 105a 0.5202 5.82
92a -5.8589 103a 0.3892 3.13
92a -5.8589 105a 0.5202 3.34
94a -5.6333 108a 0.8331 1.47
94a -5.6333 110a 1.0118 2.92
95a -5.4537 107a 0.8245 5.82
95a -5.4537 109a 0.9054 2.51
95a -5.4537 111a 1.1296 5.63

124 singlet∆E (eV): 5.75Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 102a 0.1832 1.79
90a -6.1057 104a 0.4633 1.07
92a -5.8589 104a 0.4633 1.14
95a -5.4537 109a 0.9054 1.01
96a -5.2489 110a 1.0118 2.46
97a -4.7356 110a 1.0118 2.33
97a -4.7356 116a 1.4577 1.7
97a -4.7356 117a 1.6014 2.03
97a -4.7356 118a 1.6577 28.66
97a -4.7356 119a 1.7286 7

125 singlet∆E (eV): 5.77Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 101a 0.1669 1.86
89a -6.2148 102a 0.1832 1.73
90a -6.1057 102a 0.1832 1.92
91a -5.9678 104a 0.4633 3.66
91a -5.9678 105a 0.5202 1.09
92a -5.8589 104a 0.4633 18.9
92a -5.8589 105a 0.5202 2.85
92a -5.8589 107a 0.8245 4.54
94a -5.6333 107a 0.8245 1.45
94a -5.6333 110a 1.0118 1.07

126 singlet∆E (eV): 5.77Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 105a 0.5202 1.34
91a -5.9678 104a 0.4633 2.99
91a -5.9678 105a 0.5202 4.58
91a -5.9678 106a 0.7760 1.81
91a -5.9678 107a 0.8245 1.58
92a -5.8589 103a 0.3892 2.35
92a -5.8589 104a 0.4633 4.86
93a -5.7938 103a 0.3892 1.08
94a -5.6333 106a 0.7760 1.69
94a -5.6333 108a 0.8331 4.28

127 singlet∆E (eV): 5.79Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 103a 0.3892 1.06
91a -5.9678 104a 0.4633 7.09
91a -5.9678 105a 0.5202 1.78
92a -5.8589 103a 0.3892 2.16
92a -5.8589 104a 0.4633 13.69
92a -5.8589 105a 0.5202 7.43
93a -5.7938 106a 0.7760 3.87
94a -5.6333 107a 0.8245 1.03
94a -5.6333 109a 0.9054 1.86
95a -5.4537 103a 0.3892 1.6

128 singlet∆E (eV): 5.79Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 103a 0.3892 1.13
91a -5.9678 104a 0.4633 7.25
91a -5.9678 106a 0.7760 1.14
91a -5.9678 107a 0.8245 1.19
91a -5.9678 110a 1.0118 2.04
92a -5.8589 103a 0.3892 2.52
93a -5.7938 106a 0.7760 1.89
94a -5.6333 107a 0.8245 4.36
94a -5.6333 111a 1.1296 1.38
95a -5.4537 109a 0.9054 4.65

129 singlet∆E (eV): 5.81Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 2.25
89a -6.2148 102a 0.1832 2.28
91a -5.9678 103a 0.3892 7.15
91a -5.9678 104a 0.4633 2.65
91a -5.9678 105a 0.5202 1.8
93a -5.7938 106a 0.7760 4.02
93a -5.7938 110a 1.0118 1.22
94a -5.6333 103a 0.3892 1.4
94a -5.6333 106a 0.7760 3.3
94a -5.6333 107a 0.8245 7.43

130 singlet∆E (eV): 5.81Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -5.4537 108a 0.8331 1.36
95a -5.4537 109a 0.9054 1.18
95a -5.4537 110a 1.0118 2.57
96a -5.2489 110a 1.0118 1.65
96a -5.2489 114a 1.2775 1.29
96a -5.2489 116a 1.4577 1.79
97a -4.7356 118a 1.6577 2.12
99a -4.6951 118a 1.6577 47.49
99a -4.6951 119a 1.7286 1.74
99a -4.6951 120a 1.7650 4.3

131 singlet∆E (eV): 5.82Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.59
91a -5.9678 101a 0.1669 1.6
91a -5.9678 102a 0.1832 5.39
91a -5.9678 103a 0.3892 22.93
91a -5.9678 105a 0.5202 2.92
91a -5.9678 108a 0.8331 1.38
91a -5.9678 110a 1.0118 1.46
91a -5.9678 117a 1.6014 1.18
92a -5.8589 104a 0.4633 1.44
92a -5.8589 105a 0.5202 2.12

132 singlet∆E (eV): 5.82Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 104a 0.4633 7.17
91a -5.9678 106a 0.7760 1.66
91a -5.9678 107a 0.8245 2.38
91a -5.9678 110a 1.0118 1.76
91a -5.9678 111a 1.1296 1.27
92a -5.8589 104a 0.4633 1.36
92a -5.8589 106a 0.7760 1.17
94a -5.6333 106a 0.7760 6.29
94a -5.6333 107a 0.8245 14.12
94a -5.6333 109a 0.9054 5.48

133 singlet∆E (eV): 5.83Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 105a 0.5202 2.27
90a -6.1057 105a 0.5202 1.04
91a -5.9678 103a 0.3892 2.67
91a -5.9678 104a 0.4633 2.02
91a -5.9678 105a 0.5202 4.41
93a -5.7938 106a 0.7760 14.28
93a -5.7938 109a 0.9054 1.06
93a -5.7938 110a 1.0118 3.36
94a -5.6333 106a 0.7760 1.85
94a -5.6333 107a 0.8245 1.24

134 singlet∆E (eV): 5.84Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.7
90a -6.1057 102a 0.1832 3.97
91a -5.9678 103a 0.3892 1.81
91a -5.9678 104a 0.4633 6.71
94a -5.6333 107a 0.8245 3.34
94a -5.6333 108a 0.8331 7.93
94a -5.6333 110a 1.0118 2.35
95a -5.4537 109a 0.9054 1.42
95a -5.4537 110a 1.0118 11.66
96a -5.2489 111a 1.1296 1.18

135 singlet∆E (eV): 5.84Osc. strength : 3.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 1.93
88a -6.2399 117a 1.6014 1.67
89a -6.2148 113a 1.2052 1.39
90a -6.1057 102a 0.1832 1.34
91a -5.9678 103a 0.3892 1.79
91a -5.9678 104a 0.4633 4.18
91a -5.9678 105a 0.5202 4.38
91a -5.9678 107a 0.8245 5.05
91a -5.9678 110a 1.0118 1.85
91a -5.9678 111a 1.1296 6.01

136 singlet∆E (eV): 5.84Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 2.77
89a -6.2148 105a 0.5202 1.1
91a -5.9678 104a 0.4633 1.35
91a -5.9678 105a 0.5202 2.16
91a -5.9678 111a 1.1296 1.01
92a -5.8589 103a 0.3892 2.08
92a -5.8589 106a 0.7760 1.26
92a -5.8589 111a 1.1296 1.22
93a -5.7938 106a 0.7760 10.16
93a -5.7938 107a 0.8245 1.6

137 singlet∆E (eV): 5.85Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 104a 0.4633 2.36
91a -5.9678 105a 0.5202 1.29
93a -5.7938 106a 0.7760 1.45
94a -5.6333 108a 0.8331 2.36
94a -5.6333 110a 1.0118 3.22
94a -5.6333 111a 1.1296 1.08
95a -5.4537 109a 0.9054 2.27
95a -5.4537 110a 1.0118 1.69
97a -4.7356 115a 1.3571 11.76
97a -4.7356 118a 1.6577 2.88

138 singlet∆E (eV): 5.86Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 102a 0.1832 1.03
91a -5.9678 104a 0.4633 4.7
92a -5.8589 103a 0.3892 1.06
92a -5.8589 106a 0.7760 1.45
93a -5.7938 106a 0.7760 1.39
93a -5.7938 107a 0.8245 1.24
94a -5.6333 108a 0.8331 2.01
94a -5.6333 109a 0.9054 3.16
95a -5.4537 112a 1.1874 2.27
95a -5.4537 113a 1.2052 1.11

139 singlet∆E (eV): 5.88Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 104a 0.4633 2.82
91a -5.9678 106a 0.7760 1.1
94a -5.6333 107a 0.8245 3.55
94a -5.6333 109a 0.9054 1.74
95a -5.4537 110a 1.0118 2.03
95a -5.4537 112a 1.1874 1.55
96a -5.2489 113a 1.2052 1.28
96a -5.2489 114a 1.2775 3.5
96a -5.2489 116a 1.4577 1.33
97a -4.7356 119a 1.7286 5.04

140 singlet∆E (eV): 5.88Osc. strength : 4.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 2.73
91a -5.9678 104a 0.4633 2.87
91a -5.9678 105a 0.5202 1.63
92a -5.8589 106a 0.7760 2
93a -5.7938 108a 0.8331 1.17
94a -5.6333 107a 0.8245 1.78
94a -5.6333 108a 0.8331 2.1
95a -5.4537 113a 1.2052 1.72
96a -5.2489 114a 1.2775 5.89
98a -4.7240 112a 1.1874 1.16

141 singlet∆E (eV): 5.89Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.34
88a -6.2399 103a 0.3892 1.15
88a -6.2399 104a 0.4633 7.19
88a -6.2399 105a 0.5202 2.1
90a -6.1057 103a 0.3892 1.18
91a -5.9678 104a 0.4633 3.69
91a -5.9678 105a 0.5202 5.64
91a -5.9678 107a 0.8245 3.15
91a -5.9678 111a 1.1296 1.21
91a -5.9678 113a 1.2052 1.02

142 singlet∆E (eV): 5.90Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 3.39
88a -6.2399 103a 0.3892 1.04
89a -6.2148 105a 0.5202 1.21
89a -6.2148 111a 1.1296 1.01
90a -6.1057 102a 0.1832 2.45
90a -6.1057 103a 0.3892 4.38
91a -5.9678 102a 0.1832 1.12
91a -5.9678 103a 0.3892 5.23
91a -5.9678 105a 0.5202 3.06
92a -5.8589 106a 0.7760 1.53

143 singlet∆E (eV): 5.91Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.55
89a -6.2148 104a 0.4633 1.74
90a -6.1057 102a 0.1832 2.06
90a -6.1057 103a 0.3892 2.82
91a -5.9678 103a 0.3892 3.61
92a -5.8589 106a 0.7760 16.56
92a -5.8589 107a 0.8245 8.91
94a -5.6333 106a 0.7760 1.22
94a -5.6333 107a 0.8245 1.5
94a -5.6333 109a 0.9054 1.27

144 singlet∆E (eV): 5.93Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 5.16
90a -6.1057 103a 0.3892 2.34
90a -6.1057 105a 0.5202 3.37
90a -6.1057 106a 0.7760 1.05
91a -5.9678 102a 0.1832 1.86
91a -5.9678 103a 0.3892 5.35
91a -5.9678 105a 0.5202 4.87
91a -5.9678 106a 0.7760 1.15
91a -5.9678 111a 1.1296 1.45
91a -5.9678 113a 1.2052 1.13

145 singlet∆E (eV): 5.93Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 102a 0.1832 1.5
88a -6.2399 103a 0.3892 1.29
89a -6.2148 102a 0.1832 2.77
89a -6.2148 104a 0.4633 4.65
89a -6.2148 105a 0.5202 1.94
90a -6.1057 104a 0.4633 6.46
91a -5.9678 106a 0.7760 1.14
92a -5.8589 106a 0.7760 1.69
92a -5.8589 111a 1.1296 1.01
92a -5.8589 112a 1.1874 1.52

146 singlet∆E (eV): 5.94Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 102a 0.1832 3.01
89a -6.2148 117a 1.6014 1.31
90a -6.1057 102a 0.1832 3.14
90a -6.1057 103a 0.3892 20.49
90a -6.1057 104a 0.4633 5.89
90a -6.1057 110a 1.0118 2.74
90a -6.1057 111a 1.1296 1.24
90a -6.1057 113a 1.2052 2.5
90a -6.1057 114a 1.2775 1.72
93a -5.7938 108a 0.8331 2.5

147 singlet∆E (eV): 5.95Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 105a 0.5202 2.66
90a -6.1057 102a 0.1832 1.14
90a -6.1057 103a 0.3892 4.87
91a -5.9678 103a 0.3892 1.72
91a -5.9678 106a 0.7760 1.08
91a -5.9678 111a 1.1296 2.17
92a -5.8589 107a 0.8245 1.32
92a -5.8589 108a 0.8331 1.04
92a -5.8589 112a 1.1874 1.57
93a -5.7938 113a 1.2052 1.71

148 singlet∆E (eV): 5.95Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 102a 0.1832 1.14
89a -6.2148 103a 0.3892 2.19
90a -6.1057 104a 0.4633 1.01
90a -6.1057 117a 1.6014 1.91
91a -5.9678 105a 0.5202 1.21
91a -5.9678 107a 0.8245 2.5
92a -5.8589 107a 0.8245 5.78
93a -5.7938 108a 0.8331 2.29
93a -5.7938 113a 1.2052 2.64
94a -5.6333 108a 0.8331 1.1

149 singlet∆E (eV): 5.96Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 3.72
89a -6.2148 103a 0.3892 1.02
89a -6.2148 104a 0.4633 4.01
90a -6.1057 104a 0.4633 7.47
90a -6.1057 105a 0.5202 3.91
91a -5.9678 106a 0.7760 2.15
91a -5.9678 107a 0.8245 2.08
92a -5.8589 103a 0.3892 1.39
92a -5.8589 107a 0.8245 7.08
92a -5.8589 113a 1.2052 1.12

150 singlet∆E (eV): 5.96Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 102a 0.1832 2.23
89a -6.2148 103a 0.3892 1.21
90a -6.1057 102a 0.1832 1.02
90a -6.1057 104a 0.4633 7.09
90a -6.1057 105a 0.5202 5.22
91a -5.9678 104a 0.4633 1.08
91a -5.9678 107a 0.8245 1.05
92a -5.8589 107a 0.8245 13.57
93a -5.7938 107a 0.8245 9.77
93a -5.7938 108a 0.8331 5.98

151 singlet∆E (eV): 5.97Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 105a 0.5202 2.14
89a -6.2148 101a 0.1669 1.33
89a -6.2148 102a 0.1832 6
89a -6.2148 103a 0.3892 6.04
89a -6.2148 104a 0.4633 1.54
89a -6.2148 105a 0.5202 1.55
90a -6.1057 104a 0.4633 7.48
90a -6.1057 105a 0.5202 3.53
91a -5.9678 107a 0.8245 1.93
92a -5.8589 106a 0.7760 3.38

152 singlet∆E (eV): 5.97Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 102a 0.1832 1.48
89a -6.2148 105a 0.5202 3.95
89a -6.2148 111a 1.1296 1.86
89a -6.2148 112a 1.1874 1.13
89a -6.2148 113a 1.2052 1.62
89a -6.2148 116a 1.4577 1.01
89a -6.2148 117a 1.6014 1.45
90a -6.1057 105a 0.5202 3.72
90a -6.1057 111a 1.1296 2.58
90a -6.1057 112a 1.1874 3.38

153 singlet∆E (eV): 5.98Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 105a 0.5202 4.8
90a -6.1057 103a 0.3892 5.94
90a -6.1057 104a 0.4633 4.34
91a -5.9678 107a 0.8245 1.26
93a -5.7938 107a 0.8245 4.52
98a -4.7240 115a 1.3571 7.09
98a -4.7240 117a 1.6014 1.6
98a -4.7240 119a 1.7286 9.62
98a -4.7240 120a 1.7650 20.07
98a -4.7240 121a 1.9608 3.68

154 singlet∆E (eV): 5.98Osc. strength : 6.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 104a 0.4633 3.35
88a -6.2399 105a 0.5202 1.27
89a -6.2148 102a 0.1832 1.02
89a -6.2148 105a 0.5202 1.52
90a -6.1057 102a 0.1832 2.17
90a -6.1057 103a 0.3892 1.78
90a -6.1057 105a 0.5202 21.68
91a -5.9678 106a 0.7760 1.1
92a -5.8589 111a 1.1296 1.97
93a -5.7938 106a 0.7760 1.05

155 singlet∆E (eV): 5.99Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 104a 0.4633 5.27
91a -5.9678 106a 0.7760 1.08
91a -5.9678 111a 1.1296 1.5
91a -5.9678 113a 1.2052 1.1
92a -5.8589 106a 0.7760 1.68
92a -5.8589 107a 0.8245 2.44
93a -5.7938 106a 0.7760 3.5
93a -5.7938 108a 0.8331 2.3
93a -5.7938 111a 1.1296 2.42
93a -5.7938 113a 1.2052 1.8

156 singlet∆E (eV): 6.00Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 101a 0.1669 1.01
88a -6.2399 103a 0.3892 2.3
88a -6.2399 104a 0.4633 2.46
88a -6.2399 105a 0.5202 4.79
89a -6.2148 106a 0.7760 1.04
89a -6.2148 113a 1.2052 1.1
90a -6.1057 103a 0.3892 1.14
90a -6.1057 105a 0.5202 1.29
90a -6.1057 112a 1.1874 1.37
91a -5.9678 106a 0.7760 2

157 singlet∆E (eV): 6.00Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 101a 0.1669 1.99
88a -6.2399 103a 0.3892 2.58
88a -6.2399 104a 0.4633 3.69
88a -6.2399 105a 0.5202 11.94
89a -6.2148 102a 0.1832 2.43
89a -6.2148 103a 0.3892 1.13
90a -6.1057 105a 0.5202 2.21
91a -5.9678 106a 0.7760 4.89
91a -5.9678 107a 0.8245 1.11
92a -5.8589 106a 0.7760 1.53

158 singlet∆E (eV): 6.01Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 14.74
89a -6.2148 103a 0.3892 2.23
89a -6.2148 105a 0.5202 1.65
90a -6.1057 105a 0.5202 5.93
90a -6.1057 106a 0.7760 1.47
90a -6.1057 111a 1.1296 1.73
91a -5.9678 105a 0.5202 1.24
91a -5.9678 107a 0.8245 2.19
91a -5.9678 117a 1.6014 1.03
92a -5.8589 107a 0.8245 1.91

159 singlet∆E (eV): 6.02Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 1.18
88a -6.2399 105a 0.5202 1.23
89a -6.2148 106a 0.7760 1.4
90a -6.1057 103a 0.3892 1.07
90a -6.1057 105a 0.5202 1.02
90a -6.1057 112a 1.1874 1.23
90a -6.1057 113a 1.2052 1.53
93a -5.7938 108a 0.8331 2.09
95a -5.4537 112a 1.1874 2.39
95a -5.4537 113a 1.2052 1.75

160 singlet∆E (eV): 6.03Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 1.69
88a -6.2399 105a 0.5202 1.22
89a -6.2148 104a 0.4633 1.51
90a -6.1057 103a 0.3892 6.78
90a -6.1057 105a 0.5202 2.85
90a -6.1057 112a 1.1874 1.03
90a -6.1057 113a 1.2052 1.05
92a -5.8589 106a 0.7760 1.83
92a -5.8589 107a 0.8245 3.33
93a -5.7938 107a 0.8245 3.46

161 singlet∆E (eV): 6.04Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 10.7
88a -6.2399 104a 0.4633 1.99
88a -6.2399 105a 0.5202 14.03
89a -6.2148 102a 0.1832 1.12
90a -6.1057 103a 0.3892 1.68
90a -6.1057 105a 0.5202 2.63
91a -5.9678 106a 0.7760 3.24
91a -5.9678 107a 0.8245 2.57
92a -5.8589 106a 0.7760 2.16
93a -5.7938 106a 0.7760 1.06

162 singlet∆E (eV): 6.04Osc. strength : 9.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 104a 0.4633 2.79
89a -6.2148 105a 0.5202 4.25
92a -5.8589 109a 0.9054 1.04
93a -5.7938 107a 0.8245 1.53
93a -5.7938 108a 0.8331 17.83
93a -5.7938 110a 1.0118 1.16
93a -5.7938 111a 1.1296 2.34
94a -5.6333 107a 0.8245 1.16
94a -5.6333 110a 1.0118 1.29
95a -5.4537 109a 0.9054 1.66

163 singlet∆E (eV): 6.05Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 103a 0.3892 1.88
89a -6.2148 104a 0.4633 3.7
90a -6.1057 103a 0.3892 4.76
90a -6.1057 105a 0.5202 3.08
90a -6.1057 112a 1.1874 1.06
92a -5.8589 109a 0.9054 1.01
93a -5.7938 107a 0.8245 1.98
94a -5.6333 109a 0.9054 1.02
95a -5.4537 114a 1.2775 14.64
96a -5.2489 114a 1.2775 3.04

164 singlet∆E (eV): 6.06Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 104a 0.4633 1.72
88a -6.2399 105a 0.5202 1.87
89a -6.2148 103a 0.3892 1.55
89a -6.2148 104a 0.4633 24.74
90a -6.1057 103a 0.3892 4.48
90a -6.1057 104a 0.4633 3.97
90a -6.1057 105a 0.5202 2.15
90a -6.1057 107a 0.8245 3.25
93a -5.7938 107a 0.8245 1.49
95a -5.4537 114a 1.2775 6.43

165 singlet∆E (eV): 6.07Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 104a 0.4633 1.28
89a -6.2148 103a 0.3892 13.84
89a -6.2148 104a 0.4633 7.29
90a -6.1057 104a 0.4633 2.21
90a -6.1057 107a 0.8245 1.02
93a -5.7938 108a 0.8331 2.22
93a -5.7938 110a 1.0118 1.99
96a -5.2489 115a 1.3571 5.41
96a -5.2489 116a 1.4577 6.77
97a -4.7356 118a 1.6577 1.25

166 singlet∆E (eV): 6.08Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 104a 0.4633 1.74
89a -6.2148 103a 0.3892 3.04
89a -6.2148 104a 0.4633 3.96
89a -6.2148 105a 0.5202 1.39
91a -5.9678 107a 0.8245 1.26
91a -5.9678 111a 1.1296 1.58
93a -5.7938 107a 0.8245 8.22
93a -5.7938 109a 0.9054 1.07
93a -5.7938 110a 1.0118 2.68
94a -5.6333 110a 1.0118 1.94

167 singlet∆E (eV): 6.09Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 105a 0.5202 1.17
89a -6.2148 103a 0.3892 7.38
89a -6.2148 104a 0.4633 1.3
89a -6.2148 105a 0.5202 14.52
90a -6.1057 103a 0.3892 1.09
90a -6.1057 104a 0.4633 3.6
90a -6.1057 105a 0.5202 2.21
90a -6.1057 106a 0.7760 1.06
91a -5.9678 106a 0.7760 3.18
91a -5.9678 111a 1.1296 1.93

168 singlet∆E (eV): 6.09Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 2.55
88a -6.2399 104a 0.4633 7.21
88a -6.2399 105a 0.5202 4.78
89a -6.2148 102a 0.1832 1.94
89a -6.2148 103a 0.3892 18.36
89a -6.2148 105a 0.5202 2.6
91a -5.9678 106a 0.7760 2.92
91a -5.9678 107a 0.8245 2.12
91a -5.9678 108a 0.8331 1.14
92a -5.8589 107a 0.8245 1.53

169 singlet∆E (eV): 6.10Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 3.74
88a -6.2399 104a 0.4633 9.86
88a -6.2399 105a 0.5202 1.03
89a -6.2148 105a 0.5202 6.9
91a -5.9678 107a 0.8245 3.31
91a -5.9678 108a 0.8331 1.13
92a -5.8589 106a 0.7760 1.89
93a -5.7938 109a 0.9054 3.11
93a -5.7938 111a 1.1296 3.13
94a -5.6333 108a 0.8331 1.4

170 singlet∆E (eV): 6.10Osc. strength : 9.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 5.46
88a -6.2399 104a 0.4633 3.36
88a -6.2399 105a 0.5202 1.05
89a -6.2148 104a 0.4633 5.09
89a -6.2148 105a 0.5202 2.83
90a -6.1057 103a 0.3892 1.16
90a -6.1057 107a 0.8245 1.67
91a -5.9678 106a 0.7760 3.96
91a -5.9678 107a 0.8245 3.66
91a -5.9678 113a 1.2052 1.03

171 singlet∆E (eV): 6.11Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 105a 0.5202 1.03
89a -6.2148 103a 0.3892 1.17
89a -6.2148 104a 0.4633 2.39
90a -6.1057 104a 0.4633 4.74
91a -5.9678 106a 0.7760 1.3
92a -5.8589 111a 1.1296 2.13
93a -5.7938 106a 0.7760 1.86
93a -5.7938 107a 0.8245 8.07
93a -5.7938 109a 0.9054 9.13
93a -5.7938 110a 1.0118 4.48

172 singlet∆E (eV): 6.11Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 6.34
88a -6.2399 104a 0.4633 4.84
89a -6.2148 103a 0.3892 1.56
89a -6.2148 104a 0.4633 2.32
89a -6.2148 110a 1.0118 1.11
91a -5.9678 106a 0.7760 4.78
91a -5.9678 107a 0.8245 1.2
91a -5.9678 110a 1.0118 1.99
92a -5.8589 109a 0.9054 1.65
93a -5.7938 106a 0.7760 2.23

173 singlet∆E (eV): 6.12Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 2.28
88a -6.2399 104a 0.4633 14.73
88a -6.2399 105a 0.5202 1.48
88a -6.2399 106a 0.7760 1.07
89a -6.2148 104a 0.4633 1.96
91a -5.9678 106a 0.7760 8.88
91a -5.9678 110a 1.0118 2.96
91a -5.9678 113a 1.2052 1.62
92a -5.8589 107a 0.8245 1.69
93a -5.7938 107a 0.8245 1.27

174 singlet∆E (eV): 6.13Osc. strength : 4.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 103a 0.3892 3.84
88a -6.2399 105a 0.5202 1.47
88a -6.2399 106a 0.7760 1.01
88a -6.2399 107a 0.8245 1.4
89a -6.2148 105a 0.5202 7.89
89a -6.2148 107a 0.8245 1.96
90a -6.1057 105a 0.5202 1.79
90a -6.1057 107a 0.8245 1.72
91a -5.9678 106a 0.7760 4.47
91a -5.9678 111a 1.1296 1.31

175 singlet∆E (eV): 6.15Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 104a 0.4633 1.16
88a -6.2399 106a 0.7760 2.44
88a -6.2399 107a 0.8245 1.73
89a -6.2148 111a 1.1296 2.45
91a -5.9678 108a 0.8331 4.41
91a -5.9678 111a 1.1296 4.13
92a -5.8589 108a 0.8331 2.01
92a -5.8589 109a 0.9054 6.15
92a -5.8589 110a 1.0118 2.38
92a -5.8589 111a 1.1296 1.54

176 singlet∆E (eV): 6.15Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 106a 0.7760 1.23
89a -6.2148 103a 0.3892 1.12
89a -6.2148 105a 0.5202 3.65
90a -6.1057 108a 0.8331 1.18
90a -6.1057 111a 1.1296 1.35
91a -5.9678 111a 1.1296 2.45
92a -5.8589 108a 0.8331 2.22
92a -5.8589 109a 0.9054 13.98
92a -5.8589 110a 1.0118 4.54
92a -5.8589 111a 1.1296 2.49

177 singlet∆E (eV): 6.15Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 106a 0.7760 2.12
89a -6.2148 105a 0.5202 3.67
89a -6.2148 106a 0.7760 1.35
89a -6.2148 107a 0.8245 3.08
89a -6.2148 110a 1.0118 1.27
90a -6.1057 111a 1.1296 2.2
91a -5.9678 106a 0.7760 1.13
91a -5.9678 108a 0.8331 1.07
91a -5.9678 111a 1.1296 2.25
93a -5.7938 106a 0.7760 1.75

178 singlet∆E (eV): 6.16Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 105a 0.5202 1.14
92a -5.8589 108a 0.8331 1.02
92a -5.8589 109a 0.9054 1.76
93a -5.7938 107a 0.8245 1.36
93a -5.7938 109a 0.9054 1.98
93a -5.7938 110a 1.0118 4.05
96a -5.2489 117a 1.6014 1.44
96a -5.2489 119a 1.7286 1.03
98a -4.7240 118a 1.6577 5.12
98a -4.7240 119a 1.7286 2.44

179 singlet∆E (eV): 6.17Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 103a 0.3892 1.97
89a -6.2148 107a 0.8245 1.32
90a -6.1057 104a 0.4633 1.16
90a -6.1057 105a 0.5202 1.58
90a -6.1057 107a 0.8245 2.54
91a -5.9678 107a 0.8245 2.36
92a -5.8589 103a 0.3892 1.12
92a -5.8589 106a 0.7760 4.94
92a -5.8589 107a 0.8245 7.65
92a -5.8589 108a 0.8331 13.07

180 singlet∆E (eV): 6.17Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 104a 0.4633 1.59
91a -5.9678 108a 0.8331 3.27
91a -5.9678 110a 1.0118 1.49
92a -5.8589 108a 0.8331 1.77
92a -5.8589 110a 1.0118 7.31
93a -5.7938 112a 1.1874 2.71
94a -5.6333 111a 1.1296 1.4
95a -5.4537 112a 1.1874 1.7
95a -5.4537 115a 1.3571 4.44
96a -5.2489 119a 1.7286 3.47

181 singlet∆E (eV): 6.18Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 104a 0.4633 4.55
88a -6.2399 105a 0.5202 1.4
90a -6.1057 107a 0.8245 1.08
91a -5.9678 106a 0.7760 1.02
91a -5.9678 107a 0.8245 2.11
91a -5.9678 108a 0.8331 9.84
91a -5.9678 110a 1.0118 1.91
91a -5.9678 111a 1.1296 2.2
92a -5.8589 108a 0.8331 6.91
93a -5.7938 107a 0.8245 2.29

182 singlet∆E (eV): 6.19Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 106a 0.7760 1.54
90a -6.1057 109a 0.9054 1.38
91a -5.9678 109a 0.9054 3.64
92a -5.8589 109a 0.9054 2.16
92a -5.8589 111a 1.1296 1.66
93a -5.7938 111a 1.1296 3.98
93a -5.7938 112a 1.1874 1.42
94a -5.6333 109a 0.9054 1.92
94a -5.6333 112a 1.1874 2.18
94a -5.6333 113a 1.2052 6.85

183 singlet∆E (eV): 6.20Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 102a 0.1832 1.01
89a -6.2148 106a 0.7760 2.03
90a -6.1057 106a 0.7760 1.01
90a -6.1057 107a 0.8245 2.88
92a -5.8589 108a 0.8331 6.54
92a -5.8589 110a 1.0118 15.51
93a -5.7938 109a 0.9054 1.81
93a -5.7938 112a 1.1874 1.14
94a -5.6333 111a 1.1296 2.3
97a -4.7356 119a 1.7286 1.38

184 singlet∆E (eV): 6.20Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 104a 0.4633 1.46
89a -6.2148 103a 0.3892 1.14
89a -6.2148 106a 0.7760 1.54
91a -5.9678 107a 0.8245 2.91
91a -5.9678 108a 0.8331 2.66
91a -5.9678 111a 1.1296 2.16
92a -5.8589 106a 0.7760 1.42
92a -5.8589 108a 0.8331 3.83
92a -5.8589 109a 0.9054 1.03
92a -5.8589 110a 1.0118 9.5

185 singlet∆E (eV): 6.20Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.1057 106a 0.7760 1.21
91a -5.9678 107a 0.8245 1.08
92a -5.8589 108a 0.8331 6.11
92a -5.8589 109a 0.9054 2.13
92a -5.8589 110a 1.0118 1.81
92a -5.8589 111a 1.1296 1.06
93a -5.7938 109a 0.9054 1.57
93a -5.7938 110a 1.0118 1.04
93a -5.7938 111a 1.1296 2.14
93a -5.7938 113a 1.2052 1.97

186 singlet∆E (eV): 6.21Osc. strength : 5.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 102a 0.1832 1.76
90a -6.1057 106a 0.7760 1.34
91a -5.9678 113a 1.2052 1.27
92a -5.8589 110a 1.0118 3.63
93a -5.7938 112a 1.1874 2.56
93a -5.7938 114a 1.2775 1.39
94a -5.6333 112a 1.1874 2.46
94a -5.6333 113a 1.2052 6.49
95a -5.4537 116a 1.4577 4.02
96a -5.2489 118a 1.6577 1

187 singlet∆E (eV): 6.22Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 101a 0.1669 1.59
87a -6.9016 102a 0.1832 7.17
87a -6.9016 103a 0.3892 1.17
89a -6.2148 106a 0.7760 1.44
89a -6.2148 107a 0.8245 1.33
90a -6.1057 107a 0.8245 1.33
91a -5.9678 108a 0.8331 2.02
91a -5.9678 109a 0.9054 3.5
91a -5.9678 110a 1.0118 1.77
92a -5.8589 108a 0.8331 6.37

188 singlet∆E (eV): 6.22Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 102a 0.1832 1.72
88a -6.2399 105a 0.5202 1.51
88a -6.2399 106a 0.7760 2.12
88a -6.2399 107a 0.8245 2.39
90a -6.1057 108a 0.8331 1.27
91a -5.9678 103a 0.3892 1.13
91a -5.9678 107a 0.8245 2.51
91a -5.9678 108a 0.8331 20
91a -5.9678 109a 0.9054 3.65
91a -5.9678 110a 1.0118 1.1

189 singlet∆E (eV): 6.23Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 101a 0.1669 7.65
87a -6.9016 102a 0.1832 41.77
87a -6.9016 103a 0.3892 6.02
91a -5.9678 108a 0.8331 1.62
92a -5.8589 108a 0.8331 1.93
92a -5.8589 109a 0.9054 2.31
95a -5.4537 115a 1.3571 4.63
96a -5.2489 116a 1.4577 1.69
100a -4.2972 127a 2.5799 2.63
100a -4.2972 128a 2.6062 2.98

190 singlet∆E (eV): 6.23Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 102a 0.1832 2.15
92a -5.8589 108a 0.8331 1.88
92a -5.8589 109a 0.9054 1.11
92a -5.8589 111a 1.1296 1.25
93a -5.7938 109a 0.9054 1.26
93a -5.7938 111a 1.1296 2.73
94a -5.6333 111a 1.1296 1.78
94a -5.6333 114a 1.2775 1.34
95a -5.4537 115a 1.3571 1.37
95a -5.4537 116a 1.4577 2.97

191 singlet∆E (eV): 6.24Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 112a 1.1874 1.07
90a -6.1057 106a 0.7760 8.64
90a -6.1057 107a 0.8245 4.1
92a -5.8589 108a 0.8331 3.45
92a -5.8589 113a 1.2052 1.07
93a -5.7938 109a 0.9054 1.5
93a -5.7938 110a 1.0118 1.5
93a -5.7938 111a 1.1296 10.07
93a -5.7938 113a 1.2052 2.57
94a -5.6333 112a 1.1874 11.98

192 singlet∆E (eV): 6.24Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.9016 102a 0.1832 8.25
88a -6.2399 104a 0.4633 1.35
88a -6.2399 107a 0.8245 1.53
90a -6.1057 106a 0.7760 1.76
90a -6.1057 107a 0.8245 1.3
91a -5.9678 110a 1.0118 1.87
92a -5.8589 108a 0.8331 3.11
92a -5.8589 109a 0.9054 4.02
92a -5.8589 110a 1.0118 1.76
93a -5.7938 112a 1.1874 3.8

193 singlet∆E (eV): 6.25Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 106a 0.7760 1.93
91a -5.9678 107a 0.8245 2.5
91a -5.9678 108a 0.8331 1.36
91a -5.9678 110a 1.0118 2.87
92a -5.8589 109a 0.9054 1.99
93a -5.7938 111a 1.1296 1.35
94a -5.6333 112a 1.1874 1.09
94a -5.6333 113a 1.2052 4.44
95a -5.4537 115a 1.3571 1.39
95a -5.4537 116a 1.4577 1.8

194 singlet∆E (eV): 6.26Osc. strength : 4.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 107a 0.8245 1.18
90a -6.1057 106a 0.7760 10.62
90a -6.1057 107a 0.8245 2.19
90a -6.1057 108a 0.8331 1.08
92a -5.8589 109a 0.9054 1.32
92a -5.8589 110a 1.0118 1.21
92a -5.8589 111a 1.1296 1.07
92a -5.8589 113a 1.2052 2.76
93a -5.7938 112a 1.1874 6.66
94a -5.6333 113a 1.2052 1.17

195 singlet∆E (eV): 6.26Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 106a 0.7760 1.13
91a -5.9678 108a 0.8331 3.01
91a -5.9678 109a 0.9054 5.3
93a -5.7938 111a 1.1296 1.42
94a -5.6333 112a 1.1874 5.71
94a -5.6333 113a 1.2052 4.09
94a -5.6333 116a 1.4577 1.48
95a -5.4537 115a 1.3571 2.7
95a -5.4537 116a 1.4577 1.17
98a -4.7240 119a 1.7286 2.86

196 singlet∆E (eV): 6.27Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 106a 0.7760 6.97
88a -6.2399 107a 0.8245 1
88a -6.2399 110a 1.0118 1.21
90a -6.1057 109a 0.9054 1.06
91a -5.9678 108a 0.8331 1.76
91a -5.9678 109a 0.9054 9.15
91a -5.9678 110a 1.0118 1.89
91a -5.9678 114a 1.2775 1.17
92a -5.8589 108a 0.8331 1.18
92a -5.8589 111a 1.1296 1.6

197 singlet∆E (eV): 6.28Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 106a 0.7760 2.73
88a -6.2399 110a 1.0118 1.65
88a -6.2399 113a 1.2052 1.22
90a -6.1057 106a 0.7760 3.97
91a -5.9678 107a 0.8245 1.96
91a -5.9678 109a 0.9054 1.78
91a -5.9678 112a 1.1874 2.89
91a -5.9678 117a 1.6014 2.06
92a -5.8589 112a 1.1874 1.72
94a -5.6333 112a 1.1874 17.79

198 singlet∆E (eV): 6.28Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2399 104a 0.4633 1.3
89a -6.2148 106a 0.7760 2.96
90a -6.1057 108a 0.8331 1.1
91a -5.9678 106a 0.7760 1.35
91a -5.9678 107a 0.8245 3.43
91a -5.9678 110a 1.0118 6.6
92a -5.8589 106a 0.7760 1.06
92a -5.8589 108a 0.8331 4.04
92a -5.8589 111a 1.1296 1.9
92a -5.8589 112a 1.1874 4.4

199 singlet∆E (eV): 6.29Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.2148 108a 0.8331 1.36
89a -6.2148 111a 1.1296 1.11
90a -6.1057 109a 0.9054 2.63
91a -5.9678 110a 1.0118 1.78
92a -5.8589 110a 1.0118 1.44
92a -5.8589 111a 1.1296 5.13
92a -5.8589 113a 1.2052 1.03
93a -5.7938 108a 0.8331 1.03
93a -5.7938 111a 1.1296 5.39
93a -5.7938 112a 1.1874 7.57

200 singlet∆E (eV): 6.30Osc. strength : 7.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9678 108a 0.8331 3.47
91a -5.9678 109a 0.9054 2.96
91a -5.9678 110a 1.0118 5.91
91a -5.9678 111a 1.1296 1.34
91a -5.9678 112a 1.1874 2.39
92a -5.8589 108a 0.8331 1.93
92a -5.8589 109a 0.9054 1.94
92a -5.8589 113a 1.2052 2.93
93a -5.7938 108a 0.8331 1.31
93a -5.7938 111a 1.1296 3.98

Final results

Total Energy -1927.43383867 Eh
Final Single Point Energy -1927.3574985
CPCM Dielectric -0.87357327 Eh
Nuclear Repulsion 2547.08333192 Eh

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