GENERAL INFO

Title: /Principal_dataset/3a 3a-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328913
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H15ClN6O2S2
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 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647622
S2 C20 1.648662
Cl3 C11 1.730909
N4 C23 1.440934
N4 H41 1.028550
N4 H27 1.025234
N4 H28 1.063072
N5 H29 1.071409
N5 H40 1.028413
N5 H30 1.025809
N5 C17 1.437167
O6 C26 1.231099
O7 C16 1.231098
C8 C15 1.508195
C8 H31 1.092564
C8 C12 1.517871
C8 C25 1.504239
C9 C10 1.386204
C9 H32 1.082930
C9 C11 1.383339
C10 H33 1.083219
C10 C12 1.388225
C11 C13 1.385296
C12 C14 1.393058
C13 C14 1.383996
C13 H34 1.082818
C14 H35 1.085132
C15 C16 1.447666
C15 C17 1.348809
C16 N18 1.369502
C17 N19 1.351395
N18 C20 1.359488
N18 H39 1.014600
N19 C20 1.361067
N19 H38 1.015732
N21 C23 1.348910
N21 H37 1.015600
N21 C22 1.362718
C22 N24 1.359527
C23 C25 1.350111
N24 H36 1.014699
N24 C26 1.370188
C25 C26 1.444232

Solvation input

CPCM Dielectric -0.37944074Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
Cl 2.3800
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2314.53183079 Eh
Nuclear Repulsion 2849.22543177 Eh
Electronic Energy -5163.75726255 Eh
One Electron Energy -8787.59297799 Eh
Two Electron Energy 3623.83571543 Eh
Potential Energy -4621.29100967 Eh
Kinetic Energy 2306.75917889 Eh
Virial Ratio 2.00336951

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.69161 2.08717 -0.60445
y -5.68719 3.08013 -2.60706
z -4.50610 3.62094 -0.88516
μ [Debye] 7.16482

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 -85.058683 0.00 0 0.0000
1 singlet -84.923363 3.68 29699 336.713 1.60E-04 2.50E-02 -4.10E-03 -3.36E-02 4.21E-02
2 singlet -84.922764 3.70 29831 335.228 8.97E-05 2.88E-02 -4.76E-03 1.15E-02 3.14E-02
3 singlet -84.912749 3.97 32029 312.223 2.78E-01 -1.41 8.27E-01 4.11E-01 1.69
4 singlet -84.908105 4.10 33048 302.593 4.62E-02 1.43E-01 -1.60E-01 -6.43E-01 6.79E-01
5 singlet -84.905822 4.16 33549 298.075 4.47E-03 1.48E-01 -1.19E-01 8.74E-02 2.09E-01
6 singlet -84.904660 4.19 33804 295.826 1.61E-03 -4.64E-02 1.12E-01 3.05E-02 1.25E-01
7 singlet -84.904411 4.20 33859 295.348 1.91E-03 3.21E-02 -6.64E-02 -1.14E-01 1.36E-01
8 singlet -84.898975 4.35 35052 285.295 1.54E-02 -3.79E-01 -1.88E-02 2.36E-02 3.80E-01
9 singlet -84.896255 4.42 35649 280.518 1.76E-02 2.33E-01 3.53E-02 -3.26E-01 4.03E-01
10 singlet -84.893909 4.48 36164 276.523 2.89E-03 1.40E-01 -2.76E-02 -7.63E-02 1.62E-01
11 singlet -84.891935 4.54 36597 273.250 2.84E-02 -4.95E-01 6.84E-02 7.53E-02 5.06E-01
12 singlet -84.890577 4.57 36895 271.042 1.11E-01 9.79E-01 -1.04E-01 -1.60E-01 9.97E-01
13 singlet -84.884029 4.75 38332 260.882 1.76E-01 -1.15 1.81E-01 3.79E-01 1.22
14 singlet -84.883684 4.76 38408 260.366 1.83E-01 -1.23 1.69E-01 1.47E-01 1.25
15 singlet -84.879372 4.88 39354 254.105 2.33E-01 -1.34 3.24E-01 1.65E-01 1.39
16 singlet -84.876839 4.95 39910 250.566 3.06E-01 4.35E-01 -1.05E-01 1.52 1.59
17 singlet -84.873926 5.03 40549 246.615 5.13E-04 -7.17E-03 -2.72E-02 -5.81E-02 6.45E-02
18 singlet -84.873464 5.04 40651 246.000 2.70E-02 -1.86E-01 1.08E-01 4.15E-01 4.67E-01
19 singlet -84.873130 5.05 40724 245.558 1.03E-01 4.51E-01 -4.81E-02 -7.91E-01 9.12E-01
20 singlet -84.871299 5.10 41126 243.159 2.03E-02 2.89E-01 -5.51E-02 2.75E-01 4.03E-01
21 singlet -84.869476 5.15 41526 240.816 2.44E-01 5.99E-02 1.93E-02 -1.39 1.39
22 singlet -84.866573 5.23 42163 237.176 3.45E-02 -4.96E-01 1.39E-01 6.24E-02 5.19E-01
23 singlet -84.865686 5.25 42358 236.086 1.56E-01 -9.99E-01 4.63E-01 -7.45E-02 1.10
24 singlet -84.857488 5.47 44157 226.466 1.14E-02 -1.86E-01 -2.22E-01 2.82E-02 2.92E-01
25 singlet -84.856438 5.50 44387 225.291 3.79E-03 2.35E-02 -1.15E-01 -1.19E-01 1.67E-01
26 singlet -84.855950 5.52 44495 224.748 6.71E-04 5.21E-02 -2.54E-02 -4.00E-02 7.04E-02
27 singlet -84.854297 5.56 44857 222.931 2.07E-03 9.05E-03 -2.77E-02 -1.19E-01 1.23E-01
28 singlet -84.853158 5.59 45107 221.695 1.32E-02 4.14E-02 9.72E-02 2.92E-01 3.11E-01
29 singlet -84.852563 5.61 45238 221.055 1.84E-02 -1.22E-01 -1.49E-01 -3.10E-01 3.65E-01
30 singlet -84.850578 5.66 45674 218.947 4.05E-03 1.21E-01 -8.34E-02 -8.63E-02 1.71E-01
31 singlet -84.849356 5.70 45942 217.669 1.08E-02 6.70E-02 -1.43E-01 -2.30E-01 2.79E-01
32 singlet -84.848188 5.73 46198 216.461 1.80E-02 -1.60E-01 -3.09E-02 -3.19E-01 3.58E-01
33 singlet -84.847717 5.74 46302 215.978 3.31E-02 -1.83E-02 -1.85E-01 -4.48E-01 4.85E-01
34 singlet -84.846469 5.77 46575 214.708 4.32E-04 2.53E-02 4.59E-02 1.73E-02 5.53E-02
35 singlet -84.845375 5.80 46816 213.606 1.74E-02 -7.56E-02 8.11E-02 -3.32E-01 3.50E-01
36 singlet -84.842697 5.88 47403 210.958 1.18E-02 1.76E-01 -9.31E-02 -2.06E-01 2.87E-01
37 singlet -84.842359 5.89 47477 210.628 7.08E-03 -9.47E-02 1.70E-01 1.05E-01 2.21E-01
38 singlet -84.841907 5.90 47577 210.189 5.31E-02 -2.81E-01 -5.36E-01 1.33E-02 6.06E-01
39 singlet -84.840900 5.93 47798 209.217 3.39E-02 -4.13E-02 -3.17E-01 -3.62E-01 4.83E-01
40 singlet -84.840846 5.93 47810 209.165 7.38E-02 3.34E-01 6.80E-02 6.25E-01 7.12E-01
41 singlet -84.839755 5.96 48049 208.123 1.26E-02 -1.44E-01 -2.45E-01 -7.37E-02 2.94E-01
42 singlet -84.839318 5.97 48145 207.708 8.09E-03 -1.92E-01 -1.31E-01 -3.60E-02 2.35E-01
43 singlet -84.838860 5.98 48245 207.276 3.53E-02 1.29E-01 4.72E-01 3.59E-02 4.91E-01
44 singlet -84.837024 6.03 48648 205.558 2.58E-02 -1.43E-01 1.15E-01 -3.75E-01 4.18E-01
45 singlet -84.834478 6.10 49207 203.224 2.01E-02 2.75E-01 -2.33E-01 -6.57E-02 3.67E-01
46 singlet -84.832658 6.15 49607 201.588 2.55E-03 1.88E-02 -1.27E-01 1.63E-02 1.30E-01
47 singlet -84.832210 6.16 49705 201.190 5.13E-02 -3.94E-01 3.03E-01 3.03E-01 5.83E-01
48 singlet -84.828159 6.27 50594 197.654 8.09E-02 -2.09E-01 5.29E-01 4.50E-01 7.25E-01
49 singlet -84.827742 6.28 50685 197.297 1.25E-03 2.69E-03 1.27E-02 8.91E-02 9.01E-02
50 singlet -84.826576 6.32 50942 196.305 1.43E-01 -2.46E-01 9.24E-01 1.07E-01 9.62E-01
51 singlet -84.824567 6.37 51382 194.621 3.45E-03 1.04E-01 2.36E-02 -1.02E-01 1.48E-01
52 singlet -84.822911 6.42 51746 193.255 7.33E-02 -1.80E-01 5.22E-01 4.00E-01 6.82E-01
53 singlet -84.822511 6.43 51834 192.927 2.41E-02 -3.65E-01 2.20E-02 1.37E-01 3.91E-01
54 singlet -84.821543 6.45 52046 192.140 6.96E-03 2.08E-01 2.77E-03 2.26E-02 2.09E-01
55 singlet -84.820810 6.47 52207 191.547 3.31E-02 -1.98E-01 3.54E-01 2.10E-01 4.57E-01
56 singlet -84.820136 6.49 52355 191.006 7.00E-02 -1.67E-01 5.79E-01 2.78E-01 6.63E-01
57 singlet -84.819577 6.51 52478 190.559 2.81E-03 7.21E-02 -1.11E-01 -6.68E-03 1.32E-01
58 singlet -84.819507 6.51 52493 190.504 5.07E-03 1.65E-01 3.00E-02 -5.94E-02 1.78E-01
59 singlet -84.818794 6.53 52649 189.938 2.61E-01 1.95E-01 -1.15 -5.10E-01 1.27
60 singlet -84.818341 6.54 52749 189.580 6.52E-02 -3.80E-01 5.11E-01 -3.02E-02 6.38E-01
61 singlet -84.817659 6.56 52899 189.043 4.67E-02 -5.31E-01 -2.41E-02 8.94E-02 5.39E-01
62 singlet -84.817122 6.57 53016 188.623 3.16E-02 4.36E-01 6.23E-02 4.02E-02 4.43E-01
63 singlet -84.816127 6.60 53235 187.849 3.60E-01 1.47 2.48E-01 2.92E-02 1.49
64 singlet -84.815195 6.63 53439 187.130 3.74E-02 1.19E-01 -3.54E-01 -3.01E-01 4.80E-01
65 singlet -84.814865 6.63 53512 186.877 8.20E-02 -2.69E-01 6.29E-01 1.90E-01 7.10E-01
66 singlet -84.814224 6.65 53652 186.387 3.47E-03 6.37E-02 -1.41E-02 1.30E-01 1.46E-01
67 singlet -84.813406 6.67 53832 185.766 2.05E-02 1.56E-01 -5.30E-03 3.17E-01 3.54E-01
68 singlet -84.813215 6.68 53874 185.620 1.66E-02 4.44E-02 -8.85E-02 -3.03E-01 3.19E-01
69 singlet -84.812219 6.71 54092 184.871 1.72E-02 1.25E-02 1.10E-01 3.04E-01 3.23E-01
70 singlet -84.811881 6.72 54167 184.618 7.79E-03 7.03E-02 1.65E-01 1.23E-01 2.17E-01
71 singlet -84.811735 6.72 54199 184.508 3.62E-03 6.64E-02 -1.27E-01 -3.74E-02 1.48E-01
72 singlet -84.810914 6.74 54379 183.897 1.17E-03 -7.84E-02 -1.93E-02 -2.46E-02 8.44E-02
73 singlet -84.810665 6.75 54434 183.712 3.03E-02 -2.26E-01 -2.22E-01 -2.87E-01 4.28E-01
74 singlet -84.809530 6.78 54683 182.875 5.16E-03 -1.04E-01 -1.08E-01 9.18E-02 1.76E-01
75 singlet -84.809162 6.79 54763 182.605 3.38E-02 1.32E-02 1.02E-01 -4.39E-01 4.51E-01
76 singlet -84.809085 6.79 54780 182.549 2.27E-03 -8.75E-02 5.88E-02 5.03E-02 1.16E-01
77 singlet -84.807717 6.83 55081 181.554 1.74E-02 2.94E-01 -1.31E-01 1.48E-02 3.23E-01
78 singlet -84.805902 6.88 55479 180.250 1.99E-01 -3.22E-01 -2.86E-01 -9.99E-01 1.08
79 singlet -84.805670 6.88 55530 180.085 1.38E-01 2.64E-01 2.37E-01 8.31E-01 9.04E-01
80 singlet -84.804870 6.91 55705 179.518 5.09E-01 -4.61E-01 -5.07E-01 -1.59 1.73
81 singlet -84.803105 6.95 56093 178.278 1.56E-02 1.99E-02 1.02E-01 2.84E-01 3.03E-01
82 singlet -84.802871 6.96 56144 178.115 7.15E-02 -3.09E-01 -9.07E-02 -5.61E-01 6.47E-01
83 singlet -84.802775 6.96 56165 178.048 1.26E-02 1.85E-02 6.91E-02 2.63E-01 2.72E-01
84 singlet -84.802260 6.98 56278 177.690 9.80E-03 5.19E-02 1.36E-01 1.89E-01 2.39E-01
85 singlet -84.801584 7.00 56426 177.224 1.73E-02 6.10E-02 2.30E-01 2.10E-01 3.18E-01
86 singlet -84.801341 7.00 56480 177.056 6.30E-03 1.79E-01 -6.11E-02 2.64E-02 1.91E-01
87 singlet -84.801239 7.01 56502 176.986 6.64E-03 1.62E-01 -8.36E-02 7.27E-02 1.96E-01
88 singlet -84.800632 7.02 56636 176.569 2.13E-03 -8.59E-02 -6.96E-02 -1.26E-02 1.11E-01
89 singlet -84.800381 7.03 56691 176.398 7.13E-03 -7.22E-02 -6.87E-02 -1.77E-01 2.03E-01
90 singlet -84.799544 7.05 56874 175.828 7.94E-04 6.11E-02 -2.48E-02 1.53E-02 6.78E-02
91 singlet -84.799314 7.06 56925 175.672 2.69E-03 -1.99E-02 1.23E-01 7.29E-04 1.24E-01
92 singlet -84.799153 7.06 56960 175.563 2.46E-02 -3.54E-01 -7.74E-02 -1.03E-01 3.77E-01
93 singlet -84.798726 7.07 57054 175.275 3.78E-03 1.29E-01 3.96E-02 5.87E-02 1.47E-01
94 singlet -84.798546 7.08 57093 175.154 5.11E-03 -5.49E-02 1.62E-01 1.19E-02 1.71E-01
95 singlet -84.798462 7.08 57112 175.097 1.12E-02 9.88E-02 7.44E-02 2.22E-01 2.55E-01
96 singlet -84.797509 7.11 57321 174.458 7.02E-04 -7.32E-03 6.91E-03 6.27E-02 6.35E-02
97 singlet -84.797315 7.11 57364 174.329 1.10E-02 -2.71E-02 2.22E-01 1.15E-01 2.51E-01
98 singlet -84.797196 7.12 57390 174.250 2.63E-02 -1.12E-01 -3.32E-01 -1.65E-01 3.88E-01
99 singlet -84.796997 7.12 57433 174.117 4.21E-04 -1.98E-02 -2.77E-02 3.53E-02 4.90E-02
100 singlet -84.796979 7.12 57437 174.105 1.08E-03 6.75E-02 -3.80E-02 -1.50E-02 7.89E-02
101 singlet -84.795754 7.15 57706 173.294 4.33E-02 -1.93E-01 -3.08E-01 3.39E-01 4.97E-01
102 singlet -84.794877 7.18 57899 172.718 1.52E-02 -5.91E-02 7.88E-02 -2.77E-01 2.94E-01
103 singlet -84.793651 7.21 58168 171.919 1.02E-02 1.76E-01 8.68E-02 1.39E-01 2.41E-01
104 singlet -84.793424 7.22 58218 171.771 1.32E-02 6.16E-02 -3.02E-02 -2.65E-01 2.73E-01
105 singlet -84.793234 7.22 58259 171.649 1.82E-02 -2.00E-01 -2.18E-01 -1.24E-01 3.21E-01
106 singlet -84.792917 7.23 58329 171.444 5.14E-03 -7.46E-02 -1.29E-01 8.19E-02 1.70E-01
107 singlet -84.792549 7.24 58410 171.207 7.02E-03 -1.01E-01 5.96E-02 1.60E-01 1.98E-01
108 singlet -84.792207 7.25 58485 170.987 5.39E-03 -9.75E-02 1.44E-01 -5.66E-03 1.74E-01
109 singlet -84.792140 7.25 58499 170.944 1.43E-02 -1.17E-01 2.06E-01 1.56E-01 2.84E-01
110 singlet -84.791960 7.26 58539 170.829 7.25E-03 4.42E-02 3.49E-02 1.94E-01 2.02E-01
111 singlet -84.791708 7.26 58594 170.668 4.51E-03 -1.59E-03 1.08E-01 1.16E-01 1.59E-01
112 singlet -84.790537 7.30 58851 169.922 1.37E-03 7.23E-02 2.89E-02 -4.03E-02 8.77E-02
113 singlet -84.790324 7.30 58898 169.787 1.80E-02 -1.37E-01 -2.37E-01 1.60E-01 3.17E-01
114 singlet -84.790126 7.31 58941 169.662 1.46E-03 -7.72E-02 4.02E-02 2.40E-02 9.03E-02
115 singlet -84.788820 7.34 59228 168.841 8.10E-03 2.07E-01 -3.87E-02 1.97E-02 2.12E-01
116 singlet -84.788601 7.35 59276 168.704 3.14E-03 -7.86E-02 3.41E-02 1.00E-01 1.32E-01
117 singlet -84.788486 7.35 59301 168.633 6.68E-03 1.60E-01 -6.15E-03 1.06E-01 1.92E-01
118 singlet -84.787945 7.37 59420 168.295 9.67E-03 2.26E-01 -4.99E-02 8.30E-04 2.31E-01
119 singlet -84.787569 7.38 59502 168.062 2.93E-03 -8.71E-02 4.75E-02 7.99E-02 1.27E-01
120 singlet -84.787154 7.39 59594 167.805 1.36E-02 -8.64E-02 3.16E-02 -2.58E-01 2.74E-01
121 singlet -84.786904 7.40 59648 167.651 3.63E-03 -4.38E-03 -1.41E-01 9.40E-03 1.41E-01
122 singlet -84.786750 7.40 59682 167.556 5.09E-03 1.25E-01 -7.99E-02 -7.78E-02 1.67E-01
123 singlet -84.785217 7.44 60019 166.617 1.78E-03 6.57E-02 -1.49E-04 -7.41E-02 9.90E-02
124 singlet -84.784880 7.45 60093 166.411 1.38E-03 -7.64E-02 2.15E-02 -3.57E-02 8.70E-02
125 singlet -84.784732 7.45 60125 166.321 1.73E-03 -2.50E-02 -7.24E-02 6.00E-02 9.74E-02
126 singlet -84.783696 7.48 60352 165.695 4.79E-03 4.09E-02 4.94E-02 1.48E-01 1.61E-01
127 singlet -84.783585 7.49 60377 165.628 1.39E-02 -1.93E-01 -1.88E-01 -5.19E-02 2.75E-01
128 singlet -84.783030 7.50 60499 165.295 1.75E-02 1.66E-01 1.83E-01 1.84E-01 3.09E-01
129 singlet -84.782831 7.51 60542 165.175 4.23E-02 8.82E-02 -4.61E-01 -9.91E-02 4.79E-01
130 singlet -84.782233 7.52 60674 164.818 5.09E-03 5.97E-02 -3.46E-03 1.55E-01 1.66E-01
131 singlet -84.781961 7.53 60733 164.656 9.37E-03 -1.56E-01 1.40E-01 -8.06E-02 2.25E-01
132 singlet -84.781137 7.55 60914 164.167 1.44E-02 1.51E-01 7.81E-02 -2.21E-01 2.79E-01
133 singlet -84.780685 7.56 61013 163.901 1.47E-02 -2.32E-01 1.50E-01 5.44E-02 2.82E-01
134 singlet -84.780543 7.57 61044 163.817 1.05E-02 1.74E-01 1.11E-01 -1.18E-01 2.38E-01
135 singlet -84.780176 7.58 61125 163.600 2.32E-02 3.30E-02 -3.52E-01 -9.96E-03 3.54E-01
136 singlet -84.779807 7.59 61206 163.384 4.72E-04 -1.80E-02 -3.43E-02 -3.21E-02 5.03E-02
137 singlet -84.779604 7.59 61251 163.265 4.44E-04 -3.33E-02 2.22E-02 -2.79E-02 4.88E-02
138 singlet -84.779391 7.60 61297 163.141 1.06E-02 2.03E-01 -1.12E-01 5.76E-02 2.39E-01
139 singlet -84.778841 7.61 61418 162.820 3.45E-03 -7.60E-02 5.49E-02 -9.86E-02 1.36E-01
140 singlet -84.778781 7.62 61431 162.786 2.55E-02 -2.81E-01 2.27E-01 -7.82E-02 3.70E-01
141 singlet -84.778169 7.63 61566 162.430 7.10E-04 -5.55E-02 6.49E-03 -2.59E-02 6.16E-02
142 singlet -84.778036 7.64 61595 162.353 5.00E-03 -4.28E-02 -1.51E-01 -4.36E-02 1.63E-01
143 singlet -84.777642 7.65 61681 162.126 1.78E-02 -2.80E-01 5.58E-02 -1.15E-01 3.08E-01
144 singlet -84.777469 7.65 61719 162.026 1.99E-02 2.02E-01 2.56E-01 -2.71E-03 3.26E-01
145 singlet -84.777347 7.66 61746 161.956 1.33E-02 -8.21E-02 2.53E-01 -8.85E-03 2.66E-01
146 singlet -84.777006 7.66 61821 161.759 1.44E-02 1.36E-01 2.14E-01 -1.11E-01 2.77E-01
147 singlet -84.776492 7.68 61934 161.465 1.32E-02 -1.23E-01 -1.65E-01 1.66E-01 2.65E-01
148 singlet -84.776115 7.69 62016 161.249 5.17E-03 4.23E-03 -3.92E-02 -1.61E-01 1.65E-01
149 singlet -84.775631 7.70 62123 160.974 9.62E-03 8.10E-02 -1.17E-01 1.74E-01 2.25E-01
150 singlet -84.775477 7.71 62156 160.886 6.12E-03 4.75E-02 -1.73E-01 -8.59E-04 1.80E-01
151 singlet -84.774912 7.72 62280 160.566 1.67E-02 -2.65E-01 -1.16E-01 6.52E-02 2.97E-01
152 singlet -84.774488 7.73 62373 160.327 2.44E-03 -5.19E-02 9.91E-03 -1.00E-01 1.13E-01
153 singlet -84.774297 7.74 62415 160.219 6.98E-03 1.58E-01 -4.95E-02 -9.68E-02 1.91E-01
154 singlet -84.773802 7.75 62524 159.940 3.70E-02 -2.60E-01 -1.14E-01 -3.37E-01 4.41E-01
155 singlet -84.773532 7.76 62583 159.789 2.53E-02 -2.09E-01 2.89E-01 7.33E-02 3.65E-01
156 singlet -84.773440 7.76 62603 159.738 2.08E-03 -2.35E-03 -9.59E-02 -4.19E-02 1.04E-01
157 singlet -84.773049 7.77 62689 159.519 3.55E-03 -1.09E-01 -1.84E-02 8.02E-02 1.36E-01
158 singlet -84.772477 7.79 62815 159.200 2.89E-02 -3.87E-01 4.11E-02 -6.40E-03 3.89E-01
159 singlet -84.772078 7.80 62902 158.978 1.64E-02 -2.73E-01 -2.78E-03 -1.04E-01 2.93E-01
160 singlet -84.771631 7.81 63000 158.731 6.31E-02 3.86E-01 -1.15E-01 -4.09E-01 5.74E-01
161 singlet -84.771294 7.82 63074 158.545 1.54E-02 1.94E-01 -1.32E-01 -1.58E-01 2.83E-01
162 singlet -84.770834 7.83 63175 158.291 6.60E-04 4.05E-02 -4.02E-02 -1.34E-02 5.86E-02
163 singlet -84.770599 7.84 63227 158.162 7.46E-03 1.19E-02 1.96E-01 5.23E-03 1.97E-01
164 singlet -84.770510 7.84 63246 158.113 7.79E-03 2.00E-01 2.09E-02 -3.40E-03 2.01E-01
165 singlet -84.769887 7.86 63383 157.772 2.39E-02 3.48E-01 -8.47E-03 -5.12E-02 3.52E-01
166 singlet -84.769627 7.87 63440 157.630 7.42E-04 -5.47E-02 1.81E-02 2.28E-02 6.20E-02
167 singlet -84.769463 7.87 63476 157.541 4.01E-03 7.63E-02 -8.48E-02 -8.83E-02 1.44E-01
168 singlet -84.769099 7.88 63556 157.343 4.77E-02 3.42E-01 3.24E-01 -1.55E-01 4.97E-01
169 singlet -84.768967 7.88 63585 157.271 3.55E-02 -3.74E-01 2.07E-01 -2.67E-02 4.29E-01
170 singlet -84.768440 7.90 63701 156.985 2.57E-02 -2.89E-01 -2.07E-01 7.98E-02 3.64E-01
171 singlet -84.767830 7.91 63835 156.656 8.23E-03 -1.68E-01 -1.18E-01 1.35E-02 2.06E-01
172 singlet -84.767534 7.92 63900 156.497 1.00E-02 1.46E-01 -1.71E-01 -3.15E-02 2.28E-01
173 singlet -84.767225 7.93 63967 156.331 4.77E-03 9.48E-02 -1.74E-02 1.23E-01 1.56E-01
174 singlet -84.767023 7.94 64012 156.223 1.08E-02 1.92E-01 1.00E-02 1.37E-01 2.36E-01
175 singlet -84.766683 7.95 64086 156.041 2.88E-03 7.68E-03 -7.57E-02 9.50E-02 1.21E-01
176 singlet -84.766228 7.96 64186 155.798 1.74E-02 6.83E-02 1.57E-01 -2.45E-01 2.99E-01
177 singlet -84.765896 7.97 64259 155.622 2.93E-02 6.38E-02 -1.81E-01 -3.36E-01 3.87E-01
178 singlet -84.765645 7.97 64314 155.488 6.33E-03 -8.69E-02 1.45E-01 -6.08E-02 1.80E-01
179 singlet -84.765290 7.98 64392 155.300 9.29E-03 -2.00E-02 7.35E-02 2.04E-01 2.17E-01
180 singlet -84.765011 7.99 64453 155.152 4.75E-02 -3.52E-02 1.75E-01 4.58E-01 4.92E-01
181 singlet -84.764366 8.01 64595 154.812 1.83E-03 9.60E-02 -8.39E-03 6.83E-03 9.66E-02
182 singlet -84.764014 8.02 64672 154.627 8.37E-02 4.40E-01 -4.23E-01 -2.29E-01 6.53E-01
183 singlet -84.763644 8.03 64753 154.434 5.24E-02 1.06E-01 -4.93E-01 -1.07E-01 5.16E-01
184 singlet -84.763143 8.04 64863 154.172 4.91E-02 -1.04E-01 -4.42E-01 -2.06E-01 4.99E-01
185 singlet -84.762793 8.05 64940 153.989 1.23E-02 -1.70E-01 1.24E-01 1.33E-01 2.50E-01
186 singlet -84.762662 8.06 64969 153.921 1.22E-02 -2.03E-01 1.11E-01 9.07E-02 2.48E-01
187 singlet -84.762567 8.06 64990 153.872 1.57E-03 -2.82E-02 7.25E-02 -4.37E-02 8.92E-02
188 singlet -84.762208 8.07 65069 153.686 8.23E-03 -8.21E-02 1.22E-01 1.41E-01 2.04E-01
189 singlet -84.761758 8.08 65167 153.453 1.83E-02 -1.53E-01 9.85E-02 2.43E-01 3.04E-01
190 singlet -84.761591 8.08 65204 153.367 9.26E-03 -4.73E-02 -1.03E-01 -1.84E-01 2.16E-01
191 singlet -84.761339 8.09 65259 153.237 1.05E-02 -2.22E-01 -2.58E-02 -5.48E-02 2.30E-01
192 singlet -84.761180 8.10 65294 153.154 1.87E-02 2.62E-01 -1.59E-01 2.23E-03 3.07E-01
193 singlet -84.760730 8.11 65393 152.923 9.84E-03 -1.88E-01 -1.51E-02 -1.17E-01 2.22E-01
194 singlet -84.760333 8.12 65480 152.720 4.73E-02 -3.05E-01 -2.53E-01 -2.83E-01 4.88E-01
195 singlet -84.760234 8.12 65502 152.669 8.04E-03 1.89E-01 4.23E-03 -6.57E-02 2.01E-01
196 singlet -84.759849 8.13 65586 152.473 3.04E-02 -1.13E-01 2.47E-01 2.80E-01 3.91E-01
197 singlet -84.759533 8.14 65656 152.312 2.93E-02 5.51E-03 -3.75E-01 7.65E-02 3.83E-01
198 singlet -84.759126 8.15 65745 152.105 1.56E-02 1.83E-01 -1.89E-01 9.14E-02 2.79E-01
199 singlet -84.758714 8.16 65835 151.895 4.72E-02 -1.61E-01 -3.81E-01 -2.55E-01 4.86E-01
200 singlet -84.758494 8.17 65884 151.784 1.12E-02 9.05E-02 1.85E-01 -1.17E-01 2.37E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.68Osc. strength : 1.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2808 105a -2.4014 3.01
101a -7.2808 107a -1.7319 1.31
102a -7.2295 105a -2.4014 45.22
102a -7.2295 106a -2.0993 6.36
102a -7.2295 107a -1.7319 16.72
102a -7.2295 108a -1.6447 10.67
103a -7.2034 105a -2.4014 10.91
103a -7.2034 107a -1.7319 2.43
104a -7.1062 105a -2.4014 1.04

2 singlet∆E (eV): 3.70Osc. strength : 8.97E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2295 105a -2.4014 10.62
102a -7.2295 107a -1.7319 1.75
103a -7.2034 105a -2.4014 44.4
103a -7.2034 106a -2.0993 11.74
103a -7.2034 107a -1.7319 3.1
103a -7.2034 108a -1.6447 26.07

3 singlet∆E (eV): 3.97Osc. strength : 2.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 106a -2.0993 2.6
101a -7.2808 106a -2.0993 2
102a -7.2295 105a -2.4014 1.18
104a -7.1062 105a -2.4014 88.41
104a -7.1062 107a -1.7319 1.67

4 singlet∆E (eV): 4.10Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2808 105a -2.4014 67.46
101a -7.2808 106a -2.0993 2.03
101a -7.2808 107a -1.7319 2.17
102a -7.2295 105a -2.4014 5.51
102a -7.2295 106a -2.0993 1.1
102a -7.2295 107a -1.7319 1.87
103a -7.2034 105a -2.4014 1.6
104a -7.1062 106a -2.0993 11.69

5 singlet∆E (eV): 4.16Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 105a -2.4014 6.89
101a -7.2808 107a -1.7319 2.91
102a -7.2295 105a -2.4014 9.85
102a -7.2295 106a -2.0993 8.67
102a -7.2295 107a -1.7319 25.47
102a -7.2295 108a -1.6447 5.01
103a -7.2034 105a -2.4014 1.25
103a -7.2034 107a -1.7319 2.72
104a -7.1062 106a -2.0993 31.4
104a -7.1062 108a -1.6447 1.09

6 singlet∆E (eV): 4.19Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 105a -2.4014 8.48
101a -7.2808 105a -2.4014 9.94
102a -7.2295 105a -2.4014 3.26
102a -7.2295 106a -2.0993 4.53
102a -7.2295 107a -1.7319 15.91
103a -7.2034 105a -2.4014 2.24
103a -7.2034 106a -2.0993 14.02
103a -7.2034 107a -1.7319 2.03
103a -7.2034 108a -1.6447 15.07
104a -7.1062 106a -2.0993 20.09

7 singlet∆E (eV): 4.20Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 105a -2.4014 3.85
101a -7.2808 105a -2.4014 7.97
102a -7.2295 106a -2.0993 8.22
102a -7.2295 107a -1.7319 1.12
102a -7.2295 108a -1.6447 5.98
103a -7.2034 105a -2.4014 7.5
103a -7.2034 106a -2.0993 13.72
103a -7.2034 107a -1.7319 17.3
103a -7.2034 108a -1.6447 22.15
104a -7.1062 106a -2.0993 9.41

8 singlet∆E (eV): 4.35Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 105a -2.4014 30.62
101a -7.2808 106a -2.0993 44.54
102a -7.2295 105a -2.4014 1.66
102a -7.2295 106a -2.0993 3.99
104a -7.1062 105a -2.4014 2.13
104a -7.1062 106a -2.0993 12.08

9 singlet∆E (eV): 4.42Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 105a -2.4014 41.58
101a -7.2808 105a -2.4014 3.35
101a -7.2808 106a -2.0993 36.22
102a -7.2295 106a -2.0993 2.46
103a -7.2034 106a -2.0993 1.24
104a -7.1062 106a -2.0993 10.25

10 singlet∆E (eV): 4.48Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2295 105a -2.4014 3.63
102a -7.2295 106a -2.0993 4.55
103a -7.2034 105a -2.4014 29.05
103a -7.2034 106a -2.0993 53.68
103a -7.2034 107a -1.7319 1.52
103a -7.2034 108a -1.6447 5.38

11 singlet∆E (eV): 4.54Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 105a -2.4014 1.31
100a -7.4775 106a -2.0993 9.4
101a -7.2808 105a -2.4014 2.97
101a -7.2808 106a -2.0993 5.02
102a -7.2295 105a -2.4014 14.09
102a -7.2295 106a -2.0993 53.02
102a -7.2295 107a -1.7319 4.69
102a -7.2295 108a -1.6447 1.1
103a -7.2034 105a -2.4014 1.66
103a -7.2034 106a -2.0993 2.48

12 singlet∆E (eV): 4.57Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 106a -2.0993 67.68
101a -7.2808 106a -2.0993 4.62
102a -7.2295 105a -2.4014 3.54
102a -7.2295 106a -2.0993 5.84
104a -7.1062 105a -2.4014 2.12
104a -7.1062 107a -1.7319 10.49

13 singlet∆E (eV): 4.75Osc. strength : 1.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 105a -2.4014 57.19
100a -7.4775 106a -2.0993 4.86
104a -7.1062 107a -1.7319 34.4

14 singlet∆E (eV): 4.76Osc. strength : 1.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 105a -2.4014 40.83
100a -7.4775 106a -2.0993 10.1
104a -7.1062 107a -1.7319 44.23

15 singlet∆E (eV): 4.88Osc. strength : 2.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 106a -2.0993 1.42
101a -7.2808 107a -1.7319 47.33
101a -7.2808 108a -1.6447 2.48
102a -7.2295 107a -1.7319 1.67
103a -7.2034 107a -1.7319 1.09
104a -7.1062 107a -1.7319 1.27
104a -7.1062 108a -1.6447 40.1

16 singlet∆E (eV): 4.95Osc. strength : 3.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 107a -1.7319 3.12
101a -7.2808 105a -2.4014 1.4
101a -7.2808 107a -1.7319 31.88
101a -7.2808 108a -1.6447 9.91
102a -7.2295 107a -1.7319 4.39
102a -7.2295 108a -1.6447 1.51
103a -7.2034 107a -1.7319 1
104a -7.1062 107a -1.7319 1.3
104a -7.1062 108a -1.6447 37.79

17 singlet∆E (eV): 5.03Osc. strength : 5.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2808 108a -1.6447 1.12
102a -7.2295 107a -1.7319 6.84
102a -7.2295 108a -1.6447 1.03
103a -7.2034 107a -1.7319 64.23
103a -7.2034 108a -1.6447 24.16

18 singlet∆E (eV): 5.04Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 106a -2.0993 75.76
101a -7.2808 108a -1.6447 15.57
102a -7.2295 108a -1.6447 3.31
104a -7.1062 108a -1.6447 2.56

19 singlet∆E (eV): 5.05Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 106a -2.0993 22.32
100a -7.4775 107a -1.7319 2.39
101a -7.2808 107a -1.7319 1.94
101a -7.2808 108a -1.6447 50.04
102a -7.2295 108a -1.6447 11.03
104a -7.1062 108a -1.6447 7.95

20 singlet∆E (eV): 5.10Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 107a -1.7319 1.87
101a -7.2808 107a -1.7319 3.71
101a -7.2808 108a -1.6447 13.82
102a -7.2295 107a -1.7319 16.87
102a -7.2295 108a -1.6447 56.07
103a -7.2034 108a -1.6447 4.74

21 singlet∆E (eV): 5.15Osc. strength : 2.44E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 109a -0.9768 1.83
100a -7.4775 105a -2.4014 2.39
100a -7.4775 107a -1.7319 78.12
100a -7.4775 109a -0.9768 1.23
101a -7.2808 107a -1.7319 1.48
101a -7.2808 108a -1.6447 1.48
101a -7.2808 109a -0.9768 1.75
102a -7.2295 108a -1.6447 1.15
104a -7.1062 109a -0.9768 1.27

22 singlet∆E (eV): 5.23Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6469 105a -2.4014 1.39
99a -7.9159 107a -1.7319 1.06
99a -7.9159 109a -0.9768 14.99
99a -7.9159 110a -0.8080 7.05
100a -7.4775 107a -1.7319 5.32
100a -7.4775 108a -1.6447 16.17
100a -7.4775 109a -0.9768 5.73
100a -7.4775 110a -0.8080 5.86
101a -7.2808 109a -0.9768 8.14
101a -7.2808 110a -0.8080 13.73

23 singlet∆E (eV): 5.25Osc. strength : 1.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6469 105a -2.4014 2.74
99a -7.9159 109a -0.9768 2.71
99a -7.9159 110a -0.8080 1.61
100a -7.4775 107a -1.7319 1.38
100a -7.4775 108a -1.6447 74.01
100a -7.4775 109a -0.9768 1.07
100a -7.4775 110a -0.8080 1.74
101a -7.2808 110a -0.8080 4.34
104a -7.1062 109a -0.9768 1.16
104a -7.1062 110a -0.8080 2.02

24 singlet∆E (eV): 5.47Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 106a -2.0993 1.62
97a -8.8419 106a -2.0993 1.47
98a -8.6469 105a -2.4014 81.34
99a -7.9159 107a -1.7319 1.39
100a -7.4775 108a -1.6447 3.72

25 singlet∆E (eV): 5.50Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 109a -0.9768 1.25
100a -7.4775 109a -0.9768 2.25
101a -7.2808 109a -0.9768 3.38
102a -7.2295 109a -0.9768 1.53
104a -7.1062 109a -0.9768 85.4
104a -7.1062 110a -0.8080 2.03

26 singlet∆E (eV): 5.52Osc. strength : 6.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 105a -2.4014 2.94
94a -9.4394 106a -2.0993 2.32
94a -9.4394 107a -1.7319 1.36
97a -8.8419 105a -2.4014 2.62
99a -7.9159 107a -1.7319 85.16

27 singlet∆E (eV): 5.56Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 105a -2.4014 29.69
95a -9.3954 106a -2.0993 36.63
95a -9.3954 107a -1.7319 6.92
95a -9.3954 108a -1.6447 5.3
97a -8.8419 105a -2.4014 10.76
98a -8.6469 105a -2.4014 1.83
98a -8.6469 106a -2.0993 2.76

28 singlet∆E (eV): 5.59Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 105a -2.4014 1.39
94a -9.4394 105a -2.4014 27.4
94a -9.4394 106a -2.0993 19.93
94a -9.4394 107a -1.7319 7.63
95a -9.3954 105a -2.4014 1.54
95a -9.3954 106a -2.0993 3.24
97a -8.8419 105a -2.4014 30.12
99a -7.9159 107a -1.7319 1.18

29 singlet∆E (eV): 5.61Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 105a -2.4014 14.5
94a -9.4394 106a -2.0993 9.06
94a -9.4394 107a -1.7319 4.16
95a -9.3954 105a -2.4014 2.95
95a -9.3954 106a -2.0993 1.61
97a -8.8419 105a -2.4014 41.43
98a -8.6469 105a -2.4014 2.17
98a -8.6469 106a -2.0993 3.15
99a -7.9159 107a -1.7319 8.54
99a -7.9159 108a -1.6447 1.26

30 singlet∆E (eV): 5.66Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 105a -2.4014 1.39
99a -7.9159 108a -1.6447 92.22
104a -7.1062 110a -0.8080 3.02

31 singlet∆E (eV): 5.70Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 108a -1.6447 2.77
99a -7.9159 110a -0.8080 1.11
101a -7.2808 109a -0.9768 3.42
101a -7.2808 110a -0.8080 8.58
102a -7.2295 110a -0.8080 1.57
103a -7.2034 109a -0.9768 1.8
104a -7.1062 110a -0.8080 74.02
104a -7.1062 111a -0.4297 1.31

32 singlet∆E (eV): 5.73Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6469 106a -2.0993 2.53
100a -7.4775 109a -0.9768 2.02
101a -7.2808 109a -0.9768 5.56
101a -7.2808 110a -0.8080 3.1
103a -7.2034 109a -0.9768 81.95
104a -7.1062 110a -0.8080 1.22

33 singlet∆E (eV): 5.74Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6469 106a -2.0993 8.33
99a -7.9159 109a -0.9768 2.16
100a -7.4775 109a -0.9768 7.72
101a -7.2808 109a -0.9768 44.55
101a -7.2808 110a -0.8080 5.22
102a -7.2295 109a -0.9768 11.41
103a -7.2034 109a -0.9768 13.59

34 singlet∆E (eV): 5.77Osc. strength : 4.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2808 109a -0.9768 15.7
102a -7.2295 109a -0.9768 80.99
103a -7.2034 109a -0.9768 1.21

35 singlet∆E (eV): 5.80Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 105a -2.4014 3.89
97a -8.8419 107a -1.7319 1.98
98a -8.6469 106a -2.0993 70.46
98a -8.6469 108a -1.6447 1.69
100a -7.4775 109a -0.9768 6.46
101a -7.2808 109a -0.9768 3.87
102a -7.2295 109a -0.9768 2.86

36 singlet∆E (eV): 5.88Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 112a -0.1277 3.11
100a -7.4775 113a 0.0751 1.02
101a -7.2808 112a -0.1277 3.72
102a -7.2295 110a -0.8080 3.19
103a -7.2034 110a -0.8080 2.23
104a -7.1062 111a -0.4297 74.62
104a -7.1062 112a -0.1277 3.18
104a -7.1062 113a 0.0751 1.2

37 singlet∆E (eV): 5.89Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 109a -0.9768 1.3
101a -7.2808 110a -0.8080 1.3
102a -7.2295 110a -0.8080 1.68
102a -7.2295 112a -0.1277 4.03
103a -7.2034 110a -0.8080 54.7
103a -7.2034 111a -0.4297 17.72
103a -7.2034 112a -0.1277 6.7
103a -7.2034 113a 0.0751 2.61
103a -7.2034 114a 0.1040 1.08
104a -7.1062 111a -0.4297 2.62

38 singlet∆E (eV): 5.90Osc. strength : 5.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 109a -0.9768 1.06
101a -7.2808 110a -0.8080 1.79
102a -7.2295 110a -0.8080 49.5
102a -7.2295 111a -0.4297 21.73
102a -7.2295 112a -0.1277 3.35
102a -7.2295 114a 0.1040 3.98
103a -7.2034 110a -0.8080 2.81
103a -7.2034 111a -0.4297 1
103a -7.2034 112a -0.1277 6.57
103a -7.2034 113a 0.0751 1.36

39 singlet∆E (eV): 5.93Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 106a -2.0993 68.6
97a -8.8419 107a -1.7319 1.64
97a -8.8419 108a -1.6447 3.39
98a -8.6469 107a -1.7319 11.82
98a -8.6469 108a -1.6447 1.3
100a -7.4775 109a -0.9768 3.67
101a -7.2808 110a -0.8080 2.07

40 singlet∆E (eV): 5.93Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 106a -2.0993 5.82
98a -8.6469 106a -2.0993 1.47
99a -7.9159 109a -0.9768 1.81
99a -7.9159 110a -0.8080 5.31
100a -7.4775 109a -0.9768 39.72
100a -7.4775 110a -0.8080 2.86
101a -7.2808 110a -0.8080 26.03
101a -7.2808 111a -0.4297 4.09
104a -7.1062 110a -0.8080 1.03
104a -7.1062 112a -0.1277 1.83

41 singlet∆E (eV): 5.96Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 110a -0.8080 1.26
101a -7.2808 110a -0.8080 2.01
102a -7.2295 112a -0.1277 3.87
103a -7.2034 110a -0.8080 35.24
103a -7.2034 111a -0.4297 34.11
103a -7.2034 112a -0.1277 11.32
103a -7.2034 113a 0.0751 4.27
103a -7.2034 114a 0.1040 1.15

42 singlet∆E (eV): 5.97Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 109a -0.9768 3.36
100a -7.4775 109a -0.9768 9.99
100a -7.4775 110a -0.8080 21.33
100a -7.4775 111a -0.4297 3.18
101a -7.2808 110a -0.8080 2.66
101a -7.2808 111a -0.4297 13.31
102a -7.2295 110a -0.8080 5.35
102a -7.2295 111a -0.4297 13.48
102a -7.2295 112a -0.1277 1.99
102a -7.2295 114a 0.1040 1.72

43 singlet∆E (eV): 5.98Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 109a -0.9768 1.18
100a -7.4775 109a -0.9768 3.76
100a -7.4775 110a -0.8080 4.29
101a -7.2808 110a -0.8080 2.41
101a -7.2808 111a -0.4297 8.55
101a -7.2808 112a -0.1277 1.09
101a -7.2808 114a 0.1040 1.04
102a -7.2295 110a -0.8080 33.09
102a -7.2295 111a -0.4297 21.81
102a -7.2295 112a -0.1277 4.76

44 singlet∆E (eV): 6.03Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 109a -0.9768 2.07
100a -7.4775 109a -0.9768 1.64
100a -7.4775 110a -0.8080 38.64
100a -7.4775 111a -0.4297 3.45
100a -7.4775 114a 0.1040 1.02
101a -7.2808 110a -0.8080 9.41
101a -7.2808 111a -0.4297 23.44
101a -7.2808 112a -0.1277 1.09
102a -7.2295 111a -0.4297 1.29
104a -7.1062 112a -0.1277 10.8

45 singlet∆E (eV): 6.10Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 105a -2.4014 55.87
95a -9.3954 106a -2.0993 21.51
95a -9.3954 107a -1.7319 2.99
95a -9.3954 108a -1.6447 9.26
97a -8.8419 107a -1.7319 1.54
98a -8.6469 107a -1.7319 1.42
98a -8.6469 108a -1.6447 2.34

46 singlet∆E (eV): 6.15Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 105a -2.4014 6.97
94a -9.4394 106a -2.0993 4.52
94a -9.4394 107a -1.7319 2.15
97a -8.8419 107a -1.7319 1.09
98a -8.6469 107a -1.7319 1.63
100a -7.4775 111a -0.4297 23.42
100a -7.4775 112a -0.1277 2.11
101a -7.2808 111a -0.4297 18.22
101a -7.2808 113a 0.0751 3.1
101a -7.2808 114a 0.1040 2.54

47 singlet∆E (eV): 6.16Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 105a -2.4014 35.59
94a -9.4394 106a -2.0993 21.65
94a -9.4394 107a -1.7319 10.21
94a -9.4394 108a -1.6447 2.8
97a -8.8419 107a -1.7319 1.96
98a -8.6469 107a -1.7319 3.12
98a -8.6469 108a -1.6447 1.06
100a -7.4775 111a -0.4297 5.12
101a -7.2808 111a -0.4297 4.96
104a -7.1062 112a -0.1277 2.28

48 singlet∆E (eV): 6.27Osc. strength : 8.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 105a -2.4014 3.94
94a -9.4394 106a -2.0993 1.39
97a -8.8419 106a -2.0993 2.12
97a -8.8419 108a -1.6447 2.33
98a -8.6469 107a -1.7319 46.39
98a -8.6469 108a -1.6447 35.18

49 singlet∆E (eV): 6.28Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 105a -2.4014 97.62

50 singlet∆E (eV): 6.32Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 105a -2.4014 3.19
97a -8.8419 106a -2.0993 3.68
97a -8.8419 107a -1.7319 7.37
97a -8.8419 108a -1.6447 4.77
98a -8.6469 106a -2.0993 1.76
98a -8.6469 107a -1.7319 24.89
98a -8.6469 108a -1.6447 41.13
103a -7.2034 111a -0.4297 1.21
104a -7.1062 112a -0.1277 1.01

51 singlet∆E (eV): 6.37Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 111a -0.4297 14.49
100a -7.4775 112a -0.1277 1.13
100a -7.4775 113a 0.0751 1.84
101a -7.2808 112a -0.1277 14.26
101a -7.2808 114a 0.1040 4.82
102a -7.2295 114a 0.1040 1.02
104a -7.1062 111a -0.4297 7.44
104a -7.1062 112a -0.1277 26.61
104a -7.1062 113a 0.0751 1.7
104a -7.1062 114a 0.1040 11.72

52 singlet∆E (eV): 6.42Osc. strength : 7.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 105a -2.4014 1.23
95a -9.3954 106a -2.0993 2.69
95a -9.3954 107a -1.7319 1.17
95a -9.3954 108a -1.6447 2.23
97a -8.8419 106a -2.0993 1.29
97a -8.8419 107a -1.7319 49.98
97a -8.8419 108a -1.6447 4.27
98a -8.6469 108a -1.6447 6.95
102a -7.2295 112a -0.1277 1.34
103a -7.2034 111a -0.4297 10.03

53 singlet∆E (eV): 6.43Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 107a -1.7319 15.73
102a -7.2295 111a -0.4297 7.32
102a -7.2295 112a -0.1277 1.42
102a -7.2295 114a 0.1040 1.19
103a -7.2034 111a -0.4297 28.05
103a -7.2034 112a -0.1277 30.2
103a -7.2034 113a 0.0751 3.03
103a -7.2034 114a 0.1040 1.72
103a -7.2034 116a 0.4226 1.05
103a -7.2034 118a 0.5770 3.05

54 singlet∆E (eV): 6.45Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 111a -0.4297 6.53
100a -7.4775 112a -0.1277 4.28
100a -7.4775 114a 0.1040 1.93
101a -7.2808 111a -0.4297 16.05
101a -7.2808 112a -0.1277 3.67
101a -7.2808 113a 0.0751 4.24
101a -7.2808 114a 0.1040 5.65
101a -7.2808 116a 0.4226 1.79
101a -7.2808 117a 0.4910 2.34
104a -7.1062 112a -0.1277 15.95

55 singlet∆E (eV): 6.47Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 106a -2.0993 16.02
95a -9.3954 107a -1.7319 10.81
95a -9.3954 108a -1.6447 20.54
97a -8.8419 108a -1.6447 10.57
102a -7.2295 111a -0.4297 10
102a -7.2295 112a -0.1277 7.33
102a -7.2295 113a 0.0751 1.01
102a -7.2295 114a 0.1040 6.31
103a -7.2034 111a -0.4297 1.84
103a -7.2034 114a 0.1040 1.37

56 singlet∆E (eV): 6.49Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 106a -2.0993 8.6
95a -9.3954 107a -1.7319 7.16
95a -9.3954 108a -1.6447 13.91
97a -8.8419 107a -1.7319 8.33
102a -7.2295 111a -0.4297 17.07
102a -7.2295 112a -0.1277 14.91
102a -7.2295 114a 0.1040 9.26
102a -7.2295 116a 0.4226 1.54
102a -7.2295 117a 0.4910 2.16
103a -7.2034 112a -0.1277 1.64

57 singlet∆E (eV): 6.51Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 106a -2.0993 15.33
94a -9.4394 107a -1.7319 24.28
94a -9.4394 108a -1.6447 4.27
100a -7.4775 111a -0.4297 2.01
100a -7.4775 115a 0.3654 3.84
100a -7.4775 116a 0.4226 4.06
101a -7.2808 115a 0.3654 10.2
101a -7.2808 116a 0.4226 2.62
104a -7.1062 113a 0.0751 10
104a -7.1062 115a 0.3654 6.62

58 singlet∆E (eV): 6.51Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 106a -2.0993 17.09
94a -9.4394 107a -1.7319 27.15
94a -9.4394 108a -1.6447 4.73
100a -7.4775 111a -0.4297 2.25
100a -7.4775 115a 0.3654 2.87
100a -7.4775 116a 0.4226 3.49
101a -7.2808 115a 0.3654 9.25
101a -7.2808 116a 0.4226 1.97
104a -7.1062 113a 0.0751 9.59
104a -7.1062 114a 0.1040 1.01

59 singlet∆E (eV): 6.53Osc. strength : 2.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 106a -2.0993 1.54
95a -9.3954 107a -1.7319 2.84
95a -9.3954 108a -1.6447 5.76
97a -8.8419 106a -2.0993 3.52
97a -8.8419 108a -1.6447 51.66
98a -8.6469 105a -2.4014 1.21
100a -7.4775 115a 0.3654 1.26
101a -7.2808 112a -0.1277 4.83
102a -7.2295 112a -0.1277 1.33
103a -7.2034 112a -0.1277 2.05

60 singlet∆E (eV): 6.54Osc. strength : 6.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 108a -1.6447 9.62
100a -7.4775 111a -0.4297 3.53
100a -7.4775 114a 0.1040 1.38
100a -7.4775 115a 0.3654 5.47
101a -7.2808 112a -0.1277 10.84
101a -7.2808 113a 0.0751 1.9
101a -7.2808 114a 0.1040 1.14
101a -7.2808 115a 0.3654 1.28
101a -7.2808 116a 0.4226 2.3
103a -7.2034 112a -0.1277 1.15

61 singlet∆E (eV): 6.56Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 106a -2.0993 1.52
99a -7.9159 109a -0.9768 7.89
100a -7.4775 110a -0.8080 3.26
100a -7.4775 111a -0.4297 16.77
100a -7.4775 112a -0.1277 1.97
101a -7.2808 110a -0.8080 1.43
101a -7.2808 112a -0.1277 26.67
101a -7.2808 113a 0.0751 2.47
101a -7.2808 115a 0.3654 2.16
102a -7.2295 112a -0.1277 6.33

62 singlet∆E (eV): 6.57Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 106a -2.0993 85.95
99a -7.9159 109a -0.9768 2.42
100a -7.4775 111a -0.4297 1.63
101a -7.2808 112a -0.1277 1.5

63 singlet∆E (eV): 6.60Osc. strength : 3.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 110a -0.8080 1.5
96a -9.2084 106a -2.0993 9.84
99a -7.9159 109a -0.9768 29.52
99a -7.9159 110a -0.8080 8.38
99a -7.9159 112a -0.1277 2.14
100a -7.4775 109a -0.9768 1.2
100a -7.4775 110a -0.8080 9.81
100a -7.4775 111a -0.4297 4.18
101a -7.2808 110a -0.8080 6.83
101a -7.2808 112a -0.1277 3.79

64 singlet∆E (eV): 6.63Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 111a -0.4297 1.33
101a -7.2808 112a -0.1277 1.16
101a -7.2808 113a 0.0751 3.76
101a -7.2808 114a 0.1040 1.87
102a -7.2295 112a -0.1277 27.66
102a -7.2295 113a 0.0751 8.47
102a -7.2295 114a 0.1040 28.86
102a -7.2295 115a 0.3654 1.91
102a -7.2295 118a 0.5770 3.44
102a -7.2295 119a 0.6802 1.37

65 singlet∆E (eV): 6.63Osc. strength : 8.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 108a -1.6447 2.84
101a -7.2808 112a -0.1277 2.52
101a -7.2808 113a 0.0751 2.16
101a -7.2808 114a 0.1040 3.5
102a -7.2295 113a 0.0751 1.25
103a -7.2034 112a -0.1277 8.4
103a -7.2034 113a 0.0751 33.32
103a -7.2034 114a 0.1040 1.21
103a -7.2034 115a 0.3654 6.44
103a -7.2034 116a 0.4226 8.57

66 singlet∆E (eV): 6.65Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 111a -0.4297 2.53
100a -7.4775 113a 0.0751 6.08
101a -7.2808 111a -0.4297 1.19
101a -7.2808 112a -0.1277 4.11
101a -7.2808 114a 0.1040 31.61
102a -7.2295 112a -0.1277 1.73
102a -7.2295 113a 0.0751 3.55
103a -7.2034 113a 0.0751 2.29
103a -7.2034 116a 0.4226 1.16
103a -7.2034 120a 0.7516 1.85

67 singlet∆E (eV): 6.67Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 110a -0.8080 5.71
99a -7.9159 111a -0.4297 34.46
99a -7.9159 113a 0.0751 2.85
99a -7.9159 114a 0.1040 2.7
100a -7.4775 111a -0.4297 2.81
100a -7.4775 113a 0.0751 7.99
100a -7.4775 114a 0.1040 1.64
101a -7.2808 112a -0.1277 2.96
101a -7.2808 113a 0.0751 14.82
102a -7.2295 113a 0.0751 4.01

68 singlet∆E (eV): 6.68Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 110a -0.8080 2
99a -7.9159 111a -0.4297 29.03
99a -7.9159 113a 0.0751 3.58
99a -7.9159 114a 0.1040 2.46
100a -7.4775 112a -0.1277 7.85
100a -7.4775 114a 0.1040 1.93
101a -7.2808 112a -0.1277 4.94
101a -7.2808 113a 0.0751 19.86
101a -7.2808 115a 0.3654 1.67
101a -7.2808 117a 0.4910 1.15

69 singlet∆E (eV): 6.71Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 111a -0.4297 2.03
100a -7.4775 112a -0.1277 26.14
100a -7.4775 113a 0.0751 1
101a -7.2808 113a 0.0751 4.63
101a -7.2808 121a 0.7905 1
102a -7.2295 112a -0.1277 1.68
102a -7.2295 114a 0.1040 1.37
102a -7.2295 115a 0.3654 1.65
102a -7.2295 117a 0.4910 1.07
102a -7.2295 118a 0.5770 1.9

70 singlet∆E (eV): 6.72Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 111a -0.4297 1.12
100a -7.4775 112a -0.1277 17.7
101a -7.2808 113a 0.0751 1.11
101a -7.2808 114a 0.1040 1.01
101a -7.2808 119a 0.6802 2.86
101a -7.2808 120a 0.7516 1.26
102a -7.2295 112a -0.1277 1.26
102a -7.2295 114a 0.1040 2.19
102a -7.2295 119a 0.6802 19.7
102a -7.2295 120a 0.7516 5.5

71 singlet∆E (eV): 6.72Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 112a -0.1277 1.56
102a -7.2295 112a -0.1277 1.17
102a -7.2295 120a 0.7516 5.39
103a -7.2034 112a -0.1277 6.54
103a -7.2034 113a 0.0751 14.05
103a -7.2034 114a 0.1040 5.77
103a -7.2034 119a 0.6802 6.38
103a -7.2034 120a 0.7516 40.7
103a -7.2034 121a 0.7905 8.41
103a -7.2034 126a 1.3513 1.02

72 singlet∆E (eV): 6.74Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 105a -2.4014 88.48
94a -9.4394 105a -2.4014 2.15

73 singlet∆E (eV): 6.75Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 105a -2.4014 3.31
99a -7.9159 111a -0.4297 1.53
100a -7.4775 112a -0.1277 3.68
100a -7.4775 113a 0.0751 7.97
100a -7.4775 119a 0.6802 1.46
100a -7.4775 120a 0.7516 1.06
101a -7.2808 112a -0.1277 1.7
101a -7.2808 113a 0.0751 1.63
101a -7.2808 114a 0.1040 9.84
101a -7.2808 115a 0.3654 2.63

74 singlet∆E (eV): 6.78Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2808 113a 0.0751 1.19
102a -7.2295 113a 0.0751 1.06
102a -7.2295 114a 0.1040 3.33
102a -7.2295 120a 0.7516 1.12
103a -7.2034 112a -0.1277 4.03
103a -7.2034 114a 0.1040 58.71
103a -7.2034 115a 0.3654 4.88
103a -7.2034 117a 0.4910 1.8
103a -7.2034 118a 0.5770 3.21
103a -7.2034 120a 0.7516 4.82

75 singlet∆E (eV): 6.79Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 111a -0.4297 1.38
100a -7.4775 112a -0.1277 1.66
100a -7.4775 114a 0.1040 2.07
100a -7.4775 115a 0.3654 1.31
100a -7.4775 119a 0.6802 2.15
100a -7.4775 120a 0.7516 6.01
100a -7.4775 121a 0.7905 2.7
101a -7.2808 114a 0.1040 6.31
101a -7.2808 117a 0.4910 1.15
101a -7.2808 119a 0.6802 2.27

76 singlet∆E (eV): 6.79Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 112a -0.1277 5.85
100a -7.4775 120a 0.7516 1.3
101a -7.2808 113a 0.0751 7.36
102a -7.2295 112a -0.1277 1.6
102a -7.2295 113a 0.0751 35.98
102a -7.2295 114a 0.1040 12.32
102a -7.2295 115a 0.3654 3.82
102a -7.2295 116a 0.4226 1.52
102a -7.2295 117a 0.4910 3.32
102a -7.2295 121a 0.7905 2.64

77 singlet∆E (eV): 6.83Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 112a -0.1277 3.02
100a -7.4775 113a 0.0751 7.35
100a -7.4775 119a 0.6802 1.32
100a -7.4775 120a 0.7516 2.77
101a -7.2808 113a 0.0751 4.21
101a -7.2808 114a 0.1040 8.93
101a -7.2808 116a 0.4226 1.19
101a -7.2808 118a 0.5770 1.38
101a -7.2808 119a 0.6802 3.53
101a -7.2808 120a 0.7516 4.19

78 singlet∆E (eV): 6.88Osc. strength : 1.99E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 108a -1.6447 1.01
96a -9.2084 109a -0.9768 19.57
96a -9.2084 110a -0.8080 1.78
98a -8.6469 109a -0.9768 46.64
99a -7.9159 109a -0.9768 3.58
99a -7.9159 110a -0.8080 11.57
99a -7.9159 111a -0.4297 1.34
100a -7.4775 109a -0.9768 1.51
101a -7.2808 109a -0.9768 1.19

79 singlet∆E (eV): 6.88Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 109a -0.9768 5.99
98a -8.6469 109a -0.9768 6.36
99a -7.9159 110a -0.8080 6
99a -7.9159 111a -0.4297 1.63
100a -7.4775 113a 0.0751 1.25
100a -7.4775 114a 0.1040 22.52
101a -7.2808 113a 0.0751 4.77
101a -7.2808 114a 0.1040 3.19
101a -7.2808 117a 0.4910 1.49
101a -7.2808 121a 0.7905 1.16

80 singlet∆E (eV): 6.91Osc. strength : 5.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 109a -0.9768 1.18
96a -9.2084 107a -1.7319 1.1
96a -9.2084 108a -1.6447 1.59
96a -9.2084 109a -0.9768 12.65
96a -9.2084 110a -0.8080 1.27
98a -8.6469 109a -0.9768 1.81
98a -8.6469 110a -0.8080 1.17
99a -7.9159 109a -0.9768 7.01
99a -7.9159 110a -0.8080 27.6
99a -7.9159 111a -0.4297 1.85

81 singlet∆E (eV): 6.95Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 107a -1.7319 2.35
98a -8.6469 109a -0.9768 1.15
100a -7.4775 112a -0.1277 4.69
100a -7.4775 113a 0.0751 2.29
100a -7.4775 114a 0.1040 1.57
100a -7.4775 120a 0.7516 1.72
101a -7.2808 112a -0.1277 1.25
101a -7.2808 115a 0.3654 1.13
101a -7.2808 120a 0.7516 1.81
101a -7.2808 121a 0.7905 4.93

82 singlet∆E (eV): 6.96Osc. strength : 7.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 107a -1.7319 3.08
95a -9.3954 108a -1.6447 1.42
96a -9.2084 107a -1.7319 26.98
96a -9.2084 108a -1.6447 4.98
96a -9.2084 109a -0.9768 11.98
96a -9.2084 110a -0.8080 11.56
98a -8.6469 109a -0.9768 26.06
99a -7.9159 110a -0.8080 2.53

83 singlet∆E (eV): 6.96Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 107a -1.7319 58.13
95a -9.3954 108a -1.6447 32.43
96a -9.2084 107a -1.7319 1.93

84 singlet∆E (eV): 6.98Osc. strength : 9.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 107a -1.7319 1.12
98a -8.6469 109a -0.9768 1.05
100a -7.4775 113a 0.0751 14.63
100a -7.4775 114a 0.1040 16.75
100a -7.4775 116a 0.4226 1.67
101a -7.2808 116a 0.4226 4.96
101a -7.2808 117a 0.4910 4.15
101a -7.2808 118a 0.5770 1.79
101a -7.2808 119a 0.6802 2.68
104a -7.1062 114a 0.1040 2.52

85 singlet∆E (eV): 7.00Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 107a -1.7319 46.8
96a -9.2084 109a -0.9768 29.38
98a -8.6469 109a -0.9768 11.96
98a -8.6469 110a -0.8080 1.31
102a -7.2295 117a 0.4910 1.15

86 singlet∆E (eV): 7.00Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 107a -1.7319 2.02
96a -9.2084 109a -0.9768 1.48
101a -7.2808 113a 0.0751 3.3
101a -7.2808 115a 0.3654 2.9
102a -7.2295 112a -0.1277 3.12
102a -7.2295 113a 0.0751 7.97
102a -7.2295 114a 0.1040 1.48
102a -7.2295 115a 0.3654 10.69
102a -7.2295 116a 0.4226 4.69
102a -7.2295 117a 0.4910 22.93

87 singlet∆E (eV): 7.01Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2295 113a 0.0751 4.15
102a -7.2295 116a 0.4226 1.08
103a -7.2034 113a 0.0751 8.88
103a -7.2034 114a 0.1040 8.44
103a -7.2034 115a 0.3654 35.87
103a -7.2034 116a 0.4226 6.55
103a -7.2034 118a 0.5770 9.37
103a -7.2034 119a 0.6802 2.3
103a -7.2034 123a 0.9653 2.05
103a -7.2034 126a 1.3513 1.48

88 singlet∆E (eV): 7.02Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 106a -2.0993 86.69
94a -9.4394 106a -2.0993 2.6
94a -9.4394 108a -1.6447 2.09
95a -9.3954 106a -2.0993 1.13
97a -8.8419 109a -0.9768 1.4

89 singlet∆E (eV): 7.03Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 114a 0.1040 1.71
100a -7.4775 117a 0.4910 1.37
101a -7.2808 113a 0.0751 1.77
101a -7.2808 115a 0.3654 12.19
101a -7.2808 117a 0.4910 1.13
102a -7.2295 115a 0.3654 8.06
103a -7.2034 113a 0.0751 2.54
103a -7.2034 114a 0.1040 1.01
103a -7.2034 115a 0.3654 4.75
103a -7.2034 116a 0.4226 1.77

90 singlet∆E (eV): 7.05Osc. strength : 7.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 106a -2.0993 2.54
94a -9.4394 107a -1.7319 11.56
94a -9.4394 108a -1.6447 65.47
97a -8.8419 109a -0.9768 12.44

91 singlet∆E (eV): 7.06Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 109a -0.9768 1.79
100a -7.4775 113a 0.0751 1.8
100a -7.4775 114a 0.1040 10.58
100a -7.4775 115a 0.3654 1.66
100a -7.4775 116a 0.4226 5.19
101a -7.2808 115a 0.3654 2.99
101a -7.2808 116a 0.4226 23.91
101a -7.2808 117a 0.4910 8.3
101a -7.2808 118a 0.5770 3.94
102a -7.2295 115a 0.3654 5.2

92 singlet∆E (eV): 7.06Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 107a -1.7319 2.31
94a -9.4394 108a -1.6447 13.71
97a -8.8419 109a -0.9768 67.14
98a -8.6469 110a -0.8080 1.57
99a -7.9159 112a -0.1277 1.05
104a -7.1062 117a 0.4910 1.74

93 singlet∆E (eV): 7.07Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 109a -0.9768 5.12
100a -7.4775 113a 0.0751 24.96
100a -7.4775 114a 0.1040 2.06
100a -7.4775 117a 0.4910 1.03
101a -7.2808 113a 0.0751 2.28
101a -7.2808 114a 0.1040 1.67
101a -7.2808 118a 0.5770 2.88
102a -7.2295 118a 0.5770 1.36
104a -7.1062 115a 0.3654 1.82
104a -7.1062 116a 0.4226 4.35

94 singlet∆E (eV): 7.08Osc. strength : 5.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 105a -2.4014 1.1
98a -8.6469 110a -0.8080 1.29
100a -7.4775 114a 0.1040 1.22
101a -7.2808 116a 0.4226 1.21
102a -7.2295 116a 0.4226 1.12
102a -7.2295 117a 0.4910 2.1
102a -7.2295 118a 0.5770 2.56
103a -7.2034 112a -0.1277 3.87
103a -7.2034 113a 0.0751 1.14
103a -7.2034 115a 0.3654 6.17

95 singlet∆E (eV): 7.08Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 105a -2.4014 1.55
96a -9.2084 107a -1.7319 10.19
96a -9.2084 108a -1.6447 22.22
96a -9.2084 109a -0.9768 8.13
96a -9.2084 110a -0.8080 12.74
97a -8.8419 109a -0.9768 4.43
98a -8.6469 110a -0.8080 30.72
103a -7.2034 118a 0.5770 1.64

96 singlet∆E (eV): 7.11Osc. strength : 7.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 105a -2.4014 3.19
100a -7.4775 112a -0.1277 1.23
100a -7.4775 113a 0.0751 2.37
100a -7.4775 116a 0.4226 1.62
101a -7.2808 117a 0.4910 19.61
101a -7.2808 118a 0.5770 1.08
101a -7.2808 121a 0.7905 1.08
102a -7.2295 113a 0.0751 2.47
102a -7.2295 115a 0.3654 16.39
102a -7.2295 116a 0.4226 3.49

97 singlet∆E (eV): 7.11Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 105a -2.4014 56.6
96a -9.2084 108a -1.6447 6.35
96a -9.2084 109a -0.9768 1.42
98a -8.6469 110a -0.8080 1.97
99a -7.9159 112a -0.1277 4.48
101a -7.2808 117a 0.4910 1.23
102a -7.2295 115a 0.3654 2.32
102a -7.2295 116a 0.4226 1.59
102a -7.2295 118a 0.5770 1.5
103a -7.2034 113a 0.0751 1.52

98 singlet∆E (eV): 7.12Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 105a -2.4014 11.17
96a -9.2084 108a -1.6447 4.88
98a -8.6469 110a -0.8080 2.4
102a -7.2295 115a 0.3654 2.97
102a -7.2295 116a 0.4226 4.8
102a -7.2295 118a 0.5770 5.21
103a -7.2034 113a 0.0751 6.65
103a -7.2034 114a 0.1040 1.57
103a -7.2034 115a 0.3654 8.14
103a -7.2034 116a 0.4226 17.5

99 singlet∆E (eV): 7.12Osc. strength : 4.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 105a -2.4014 6.39
96a -9.2084 108a -1.6447 20.91
96a -9.2084 109a -0.9768 1.05
97a -8.8419 110a -0.8080 1.24
98a -8.6469 110a -0.8080 26.67
99a -7.9159 112a -0.1277 3.21
101a -7.2808 115a 0.3654 6.34
101a -7.2808 116a 0.4226 1.67
101a -7.2808 117a 0.4910 3.36
102a -7.2295 115a 0.3654 5.74

100 singlet∆E (eV): 7.12Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 105a -2.4014 3.9
96a -9.2084 108a -1.6447 14.19
96a -9.2084 109a -0.9768 1.16
98a -8.6469 110a -0.8080 13
100a -7.4775 112a -0.1277 1.19
100a -7.4775 116a 0.4226 1.72
100a -7.4775 117a 0.4910 1.08
101a -7.2808 115a 0.3654 11.58
101a -7.2808 116a 0.4226 3.13
101a -7.2808 117a 0.4910 9.43

101 singlet∆E (eV): 7.15Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 105a -2.4014 7.79
96a -9.2084 108a -1.6447 1
99a -7.9159 111a -0.4297 5.85
99a -7.9159 112a -0.1277 61.72
99a -7.9159 113a 0.0751 2.94
99a -7.9159 114a 0.1040 4.01
99a -7.9159 117a 0.4910 2.76

102 singlet∆E (eV): 7.18Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 115a 0.3654 2.39
100a -7.4775 114a 0.1040 1.03
100a -7.4775 115a 0.3654 15.33
100a -7.4775 116a 0.4226 8.1
100a -7.4775 117a 0.4910 2.34
100a -7.4775 118a 0.5770 4.38
101a -7.2808 115a 0.3654 8.11
101a -7.2808 118a 0.5770 6.79
101a -7.2808 119a 0.6802 1.13
101a -7.2808 123a 0.9653 5

103 singlet∆E (eV): 7.21Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 115a 0.3654 1.74
100a -7.4775 114a 0.1040 6.43
100a -7.4775 115a 0.3654 10.51
100a -7.4775 116a 0.4226 2.36
100a -7.4775 117a 0.4910 1.78
101a -7.2808 114a 0.1040 2
101a -7.2808 115a 0.3654 4.86
101a -7.2808 116a 0.4226 2.43
101a -7.2808 117a 0.4910 6.56
101a -7.2808 118a 0.5770 15.73

104 singlet∆E (eV): 7.22Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 107a -1.7319 1.3
96a -9.2084 108a -1.6447 6.29
96a -9.2084 110a -0.8080 19.47
97a -8.8419 110a -0.8080 4.53
98a -8.6469 110a -0.8080 1.61
99a -7.9159 113a 0.0751 2.38
99a -7.9159 115a 0.3654 1.57
100a -7.4775 115a 0.3654 1.84
101a -7.2808 114a 0.1040 1
101a -7.2808 116a 0.4226 2.36

105 singlet∆E (eV): 7.22Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 107a -1.7319 1.79
96a -9.2084 108a -1.6447 8.97
96a -9.2084 110a -0.8080 29.34
97a -8.8419 110a -0.8080 4.69
98a -8.6469 110a -0.8080 3.68
101a -7.2808 117a 0.4910 1.11
101a -7.2808 122a 0.8423 1.45
102a -7.2295 114a 0.1040 3.23
102a -7.2295 116a 0.4226 8.69
102a -7.2295 118a 0.5770 8.1

106 singlet∆E (eV): 7.23Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 110a -0.8080 3.06
99a -7.9159 111a -0.4297 4.11
99a -7.9159 112a -0.1277 1.87
99a -7.9159 113a 0.0751 11.32
99a -7.9159 115a 0.3654 28.45
99a -7.9159 116a 0.4226 1.78
99a -7.9159 118a 0.5770 2.74
99a -7.9159 119a 0.6802 3.53
99a -7.9159 121a 0.7905 1.13
99a -7.9159 123a 0.9653 1.79

107 singlet∆E (eV): 7.24Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 110a -0.8080 4.18
97a -8.8419 110a -0.8080 1.42
98a -8.6469 110a -0.8080 1.16
99a -7.9159 113a 0.0751 1.97
99a -7.9159 115a 0.3654 10.81
99a -7.9159 116a 0.4226 2.51
99a -7.9159 117a 0.4910 2.16
100a -7.4775 113a 0.0751 1.09
101a -7.2808 116a 0.4226 13.4
101a -7.2808 117a 0.4910 1.97

108 singlet∆E (eV): 7.25Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9159 113a 0.0751 1.34
102a -7.2295 115a 0.3654 1.28
102a -7.2295 116a 0.4226 3.75
102a -7.2295 117a 0.4910 3.48
102a -7.2295 118a 0.5770 3.03
103a -7.2034 113a 0.0751 1.08
103a -7.2034 114a 0.1040 1.88
103a -7.2034 115a 0.3654 15.09
103a -7.2034 116a 0.4226 13.08
103a -7.2034 117a 0.4910 30.81

109 singlet∆E (eV): 7.25Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 110a -0.8080 4.43
97a -8.8419 110a -0.8080 29.36
98a -8.6469 110a -0.8080 3.38
99a -7.9159 111a -0.4297 1.51
99a -7.9159 112a -0.1277 3.18
99a -7.9159 113a 0.0751 16.84
99a -7.9159 114a 0.1040 3.85
99a -7.9159 115a 0.3654 3.78
99a -7.9159 116a 0.4226 2.81
99a -7.9159 117a 0.4910 2.04

110 singlet∆E (eV): 7.26Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2084 110a -0.8080 1.11
97a -8.8419 110a -0.8080 18.78
98a -8.6469 110a -0.8080 1.95
99a -7.9159 111a -0.4297 2.85
99a -7.9159 112a -0.1277 3.44
99a -7.9159 113a 0.0751 26.18
99a -7.9159 114a 0.1040 3.37
99a -7.9159 116a 0.4226 1.27
100a -7.4775 117a 0.4910 1.89
101a -7.2808 118a 0.5770 10.22

111 singlet∆E (eV): 7.26Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 110a -0.8080 29.08
98a -8.6469 110a -0.8080 1.1
99a -7.9159 115a 0.3654 8.75
99a -7.9159 116a 0.4226 2.15
99a -7.9159 117a 0.4910 1.44
100a -7.4775 115a 0.3654 3.37
100a -7.4775 116a 0.4226 7.66
100a -7.4775 117a 0.4910 2.51
101a -7.2808 118a 0.5770 9.06
101a -7.2808 119a 0.6802 1.14

112 singlet∆E (eV): 7.30Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 1.13
90a -10.6299 105a -2.4014 2.28
91a -10.5498 105a -2.4014 27.37
92a -10.3072 106a -2.0993 2.23
101a -7.2808 118a 0.5770 1.62
102a -7.2295 113a 0.0751 1.7
102a -7.2295 116a 0.4226 5.8
102a -7.2295 117a 0.4910 1.85
102a -7.2295 119a 0.6802 5.84
102a -7.2295 121a 0.7905 5.3

113 singlet∆E (eV): 7.30Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 2.55
90a -10.6299 105a -2.4014 4.82
91a -10.5498 105a -2.4014 42.9
92a -10.3072 106a -2.0993 4.71
100a -7.4775 117a 0.4910 1.36
102a -7.2295 113a 0.0751 1.06
102a -7.2295 116a 0.4226 1.51
102a -7.2295 118a 0.5770 1.1
102a -7.2295 119a 0.6802 3.7
102a -7.2295 121a 0.7905 2.67

114 singlet∆E (eV): 7.31Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2808 115a 0.3654 1.08
101a -7.2808 116a 0.4226 3.41
101a -7.2808 117a 0.4910 5.09
101a -7.2808 118a 0.5770 1.38
102a -7.2295 115a 0.3654 6.04
102a -7.2295 116a 0.4226 25.28
102a -7.2295 117a 0.4910 29.93
102a -7.2295 118a 0.5770 6.58
102a -7.2295 122a 0.8423 4.28
103a -7.2034 116a 0.4226 2.67

115 singlet∆E (eV): 7.34Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 105a -2.4014 1.66
98a -8.6469 111a -0.4297 1.58
99a -7.9159 113a 0.0751 1.35
100a -7.4775 115a 0.3654 8.58
100a -7.4775 116a 0.4226 6.92
100a -7.4775 117a 0.4910 23.65
101a -7.2808 116a 0.4226 1.72
101a -7.2808 117a 0.4910 1.5
101a -7.2808 118a 0.5770 10.23
101a -7.2808 119a 0.6802 2.7

116 singlet∆E (eV): 7.35Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 113a 0.0751 2.67
100a -7.4775 115a 0.3654 8.74
100a -7.4775 116a 0.4226 2.74
100a -7.4775 121a 0.7905 1.19
101a -7.2808 116a 0.4226 2.06
101a -7.2808 118a 0.5770 2.59
101a -7.2808 119a 0.6802 18.31
101a -7.2808 121a 0.7905 9.87
101a -7.2808 122a 0.8423 2.87
102a -7.2295 119a 0.6802 1.52

117 singlet∆E (eV): 7.35Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 115a 0.3654 13.22
100a -7.4775 116a 0.4226 4.23
100a -7.4775 118a 0.5770 1.92
100a -7.4775 119a 0.6802 1.03
100a -7.4775 121a 0.7905 1.1
100a -7.4775 122a 0.8423 1.07
101a -7.2808 116a 0.4226 1.74
101a -7.2808 117a 0.4910 1.94
101a -7.2808 119a 0.6802 4.23
101a -7.2808 121a 0.7905 1.55

118 singlet∆E (eV): 7.37Osc. strength : 9.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6469 111a -0.4297 16.23
99a -7.9159 112a -0.1277 1.61
99a -7.9159 113a 0.0751 2.36
99a -7.9159 114a 0.1040 18.56
100a -7.4775 116a 0.4226 5.29
100a -7.4775 117a 0.4910 6.93
101a -7.2808 116a 0.4226 2.55
101a -7.2808 117a 0.4910 3
101a -7.2808 122a 0.8423 2.39
101a -7.2808 123a 0.9653 1.34

119 singlet∆E (eV): 7.38Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6469 111a -0.4297 16.78
99a -7.9159 113a 0.0751 4.67
99a -7.9159 114a 0.1040 19.5
100a -7.4775 116a 0.4226 1.88
100a -7.4775 117a 0.4910 16.55
101a -7.2808 116a 0.4226 1.25
101a -7.2808 117a 0.4910 1.44
101a -7.2808 118a 0.5770 4.16
101a -7.2808 123a 0.9653 1.02
101a -7.2808 124a 1.0353 1.06

120 singlet∆E (eV): 7.39Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 105a -2.4014 1.62
92a -10.3072 106a -2.0993 12.88
98a -8.6469 111a -0.4297 16.63
99a -7.9159 113a 0.0751 3.07
99a -7.9159 114a 0.1040 14.31
100a -7.4775 118a 0.5770 9.91
100a -7.4775 119a 0.6802 2.11
100a -7.4775 121a 0.7905 1.05
101a -7.2808 117a 0.4910 2.13
101a -7.2808 118a 0.5770 2.27

121 singlet∆E (eV): 7.40Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 1.09
91a -10.5498 105a -2.4014 5.69
92a -10.3072 106a -2.0993 71.72
98a -8.6469 111a -0.4297 1.01
99a -7.9159 114a 0.1040 1.38
100a -7.4775 118a 0.5770 4.02
104a -7.1062 123a 0.9653 3.63

122 singlet∆E (eV): 7.40Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 106a -2.0993 1.01
98a -8.6469 111a -0.4297 32.56
99a -7.9159 113a 0.0751 2.04
99a -7.9159 114a 0.1040 11.59
100a -7.4775 118a 0.5770 21.85
100a -7.4775 119a 0.6802 2.05
101a -7.2808 117a 0.4910 1.56
101a -7.2808 118a 0.5770 1.3
102a -7.2295 122a 0.8423 1.22
104a -7.1062 119a 0.6802 1.23

123 singlet∆E (eV): 7.44Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 116a 0.4226 6.28
101a -7.2808 122a 0.8423 8.28
102a -7.2295 115a 0.3654 3.21
102a -7.2295 119a 0.6802 17.85
102a -7.2295 120a 0.7516 1.04
102a -7.2295 121a 0.7905 9.78
102a -7.2295 122a 0.8423 11.11
102a -7.2295 123a 0.9653 7.95
102a -7.2295 124a 1.0353 1.7
102a -7.2295 127a 1.3551 1.58

124 singlet∆E (eV): 7.45Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 116a 0.4226 5.33
100a -7.4775 118a 0.5770 1.08
100a -7.4775 119a 0.6802 1.47
101a -7.2808 119a 0.6802 2.67
101a -7.2808 121a 0.7905 2
101a -7.2808 122a 0.8423 6.34
101a -7.2808 123a 0.9653 1.96
102a -7.2295 122a 0.8423 1.65
102a -7.2295 124a 1.0353 1.01
103a -7.2034 115a 0.3654 1.44

125 singlet∆E (eV): 7.45Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 116a 0.4226 7.36
100a -7.4775 118a 0.5770 1.88
100a -7.4775 119a 0.6802 2.17
101a -7.2808 115a 0.3654 1.02
101a -7.2808 119a 0.6802 3.68
101a -7.2808 121a 0.7905 2.66
101a -7.2808 122a 0.8423 12.26
101a -7.2808 123a 0.9653 3.14
102a -7.2295 115a 0.3654 2.14
102a -7.2295 118a 0.5770 1.31

126 singlet∆E (eV): 7.48Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 107a -1.7319 9.64
100a -7.4775 116a 0.4226 1.72
100a -7.4775 118a 0.5770 11.91
100a -7.4775 119a 0.6802 1.22
100a -7.4775 120a 0.7516 1.96
101a -7.2808 115a 0.3654 1.67
101a -7.2808 121a 0.7905 11.55
101a -7.2808 122a 0.8423 5.48
101a -7.2808 123a 0.9653 5.36
101a -7.2808 125a 1.1344 1.56

127 singlet∆E (eV): 7.49Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 105a -2.4014 15.22
93a -9.8728 107a -1.7319 3.53
100a -7.4775 118a 0.5770 1.17
100a -7.4775 119a 0.6802 3.47
101a -7.2808 119a 0.6802 12.05
101a -7.2808 120a 0.7516 5.2
101a -7.2808 121a 0.7905 5.02
101a -7.2808 123a 0.9653 1.28
104a -7.1062 118a 0.5770 1.39
104a -7.1062 119a 0.6802 11.77

128 singlet∆E (eV): 7.50Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 105a -2.4014 11.76
92a -10.3072 106a -2.0993 1.11
93a -9.8728 107a -1.7319 67.39
94a -9.4394 107a -1.7319 2.19
100a -7.4775 118a 0.5770 1.11
104a -7.1062 123a 0.9653 1.55
104a -7.1062 124a 1.0353 1.42

129 singlet∆E (eV): 7.51Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 105a -2.4014 40.05
90a -10.6299 106a -2.0993 3.26
91a -10.5498 105a -2.4014 2.85
91a -10.5498 106a -2.0993 6.66
93a -9.8728 107a -1.7319 7.44
94a -9.4394 109a -0.9768 1.44
100a -7.4775 118a 0.5770 2.71
100a -7.4775 119a 0.6802 1.87
101a -7.2808 119a 0.6802 4.59
101a -7.2808 123a 0.9653 1.04

130 singlet∆E (eV): 7.52Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 111a -0.4297 17.22
98a -8.6469 112a -0.1277 2.31
100a -7.4775 115a 0.3654 2.02
100a -7.4775 116a 0.4226 3.21
100a -7.4775 117a 0.4910 11.57
100a -7.4775 119a 0.6802 1.97
100a -7.4775 121a 0.7905 1.71
100a -7.4775 122a 0.8423 2.5
101a -7.2808 116a 0.4226 1.7
101a -7.2808 123a 0.9653 3.35

131 singlet∆E (eV): 7.53Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 105a -2.4014 2.79
91a -10.5498 106a -2.0993 3.73
97a -8.8419 111a -0.4297 50.55
98a -8.6469 112a -0.1277 7.8
98a -8.6469 113a 0.0751 1.54
100a -7.4775 115a 0.3654 1.57
100a -7.4775 117a 0.4910 2.1
101a -7.2808 122a 0.8423 1.2
101a -7.2808 123a 0.9653 2.23
101a -7.2808 124a 1.0353 1.22

132 singlet∆E (eV): 7.55Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 2.86
91a -10.5498 106a -2.0993 17.29
92a -10.3072 109a -0.9768 1.68
94a -9.4394 109a -0.9768 64.72
95a -9.3954 109a -0.9768 1.81

133 singlet∆E (eV): 7.56Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 106a -2.0993 1.03
94a -9.4394 109a -0.9768 1.16
100a -7.4775 116a 0.4226 1.2
100a -7.4775 118a 0.5770 10.54
100a -7.4775 119a 0.6802 1.64
100a -7.4775 121a 0.7905 1.24
100a -7.4775 122a 0.8423 1.7
101a -7.2808 120a 0.7516 5.17
101a -7.2808 121a 0.7905 7.38
101a -7.2808 122a 0.8423 7.49

134 singlet∆E (eV): 7.57Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 105a -2.4014 1.75
91a -10.5498 106a -2.0993 12.04
93a -9.8728 108a -1.6447 2.6
94a -9.4394 109a -0.9768 3.3
100a -7.4775 117a 0.4910 1.08
100a -7.4775 119a 0.6802 4.93
100a -7.4775 121a 0.7905 5.85
100a -7.4775 125a 1.1344 1.01
101a -7.2808 119a 0.6802 1.7
101a -7.2808 121a 0.7905 1.83

135 singlet∆E (eV): 7.58Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 1.81
90a -10.6299 105a -2.4014 5.55
91a -10.5498 106a -2.0993 44.28
94a -9.4394 109a -0.9768 14.36
101a -7.2808 122a 0.8423 1.22
102a -7.2295 120a 0.7516 2.54
102a -7.2295 123a 0.9653 1.22
104a -7.1062 123a 0.9653 3.28
104a -7.1062 125a 1.1344 4.1

136 singlet∆E (eV): 7.59Osc. strength : 4.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2295 119a 0.6802 2.48
102a -7.2295 121a 0.7905 2.91
102a -7.2295 124a 1.0353 1.06
103a -7.2034 115a 0.3654 1.23
103a -7.2034 117a 0.4910 2.4
103a -7.2034 118a 0.5770 2.3
103a -7.2034 119a 0.6802 23.98
103a -7.2034 120a 0.7516 15.16
103a -7.2034 121a 0.7905 25.65
103a -7.2034 122a 0.8423 1.12

137 singlet∆E (eV): 7.59Osc. strength : 4.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 119a 0.6802 2.31
100a -7.4775 121a 0.7905 2.76
101a -7.2808 119a 0.6802 1.78
101a -7.2808 120a 0.7516 20.28
101a -7.2808 121a 0.7905 6.17
101a -7.2808 123a 0.9653 8
101a -7.2808 124a 1.0353 1.18
101a -7.2808 125a 1.1344 2.82
102a -7.2295 118a 0.5770 3.15
102a -7.2295 121a 0.7905 3.24

138 singlet∆E (eV): 7.60Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 108a -1.6447 3.91
102a -7.2295 121a 0.7905 2.92
102a -7.2295 123a 0.9653 2.43
102a -7.2295 124a 1.0353 1.43
103a -7.2034 115a 0.3654 1.1
103a -7.2034 117a 0.4910 1.12
103a -7.2034 118a 0.5770 4.85
103a -7.2034 120a 0.7516 3.22
103a -7.2034 121a 0.7905 15.74
103a -7.2034 122a 0.8423 4.95

139 singlet∆E (eV): 7.61Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 108a -1.6447 36.23
94a -9.4394 109a -0.9768 2.23
95a -9.3954 109a -0.9768 5.74
100a -7.4775 122a 0.8423 2.42
101a -7.2808 120a 0.7516 5.34
101a -7.2808 123a 0.9653 1.11
102a -7.2295 120a 0.7516 7.24
102a -7.2295 121a 0.7905 1.69
103a -7.2034 120a 0.7516 1.18
103a -7.2034 123a 0.9653 3.89

140 singlet∆E (eV): 7.62Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 108a -1.6447 35.32
100a -7.4775 122a 0.8423 5.71
101a -7.2808 120a 0.7516 7.35
101a -7.2808 122a 0.8423 2.61
101a -7.2808 123a 0.9653 3.05
102a -7.2295 119a 0.6802 1.15
102a -7.2295 120a 0.7516 12.7
103a -7.2034 121a 0.7905 2.36
103a -7.2034 123a 0.9653 2.88
103a -7.2034 124a 1.0353 1.04

141 singlet∆E (eV): 7.63Osc. strength : 7.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 120a 0.7516 1.88
100a -7.4775 122a 0.8423 1.08
101a -7.2808 119a 0.6802 1.4
101a -7.2808 120a 0.7516 15.68
101a -7.2808 122a 0.8423 2.06
102a -7.2295 118a 0.5770 2.74
102a -7.2295 119a 0.6802 3.72
102a -7.2295 120a 0.7516 28
102a -7.2295 121a 0.7905 1.49
102a -7.2295 122a 0.8423 1.93

142 singlet∆E (eV): 7.64Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 4.93
94a -9.4394 109a -0.9768 1.06
95a -9.3954 109a -0.9768 5.92
99a -7.9159 115a 0.3654 3.34
99a -7.9159 116a 0.4226 38.26
99a -7.9159 117a 0.4910 5
99a -7.9159 121a 0.7905 2.12
101a -7.2808 120a 0.7516 5.3
101a -7.2808 123a 0.9653 3.16
101a -7.2808 124a 1.0353 2.73

143 singlet∆E (eV): 7.65Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 109a -0.9768 15.96
99a -7.9159 116a 0.4226 4.05
101a -7.2808 120a 0.7516 1.18
101a -7.2808 123a 0.9653 4.65
101a -7.2808 124a 1.0353 2.42
101a -7.2808 125a 1.1344 1.39
102a -7.2295 123a 0.9653 4.35
102a -7.2295 124a 1.0353 1.21
102a -7.2295 125a 1.1344 1.05
103a -7.2034 119a 0.6802 3.83

144 singlet∆E (eV): 7.65Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 19.62
91a -10.5498 105a -2.4014 1.02
95a -9.3954 109a -0.9768 2.38
99a -7.9159 116a 0.4226 2.3
100a -7.4775 118a 0.5770 2.24
100a -7.4775 119a 0.6802 3.33
100a -7.4775 120a 0.7516 2.33
100a -7.4775 121a 0.7905 7.51
100a -7.4775 122a 0.8423 2.7
100a -7.4775 125a 1.1344 2.08

145 singlet∆E (eV): 7.66Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 3.65
93a -9.8728 108a -1.6447 7.6
95a -9.3954 109a -0.9768 27.22
99a -7.9159 115a 0.3654 1.65
99a -7.9159 116a 0.4226 19.12
99a -7.9159 117a 0.4910 5.41
100a -7.4775 120a 0.7516 2.6
100a -7.4775 121a 0.7905 2.01
101a -7.2808 123a 0.9653 1.15
101a -7.2808 124a 1.0353 2.21

146 singlet∆E (eV): 7.66Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 22.25
90a -10.6299 106a -2.0993 6.33
91a -10.5498 105a -2.4014 1.27
95a -9.3954 109a -0.9768 21.2
100a -7.4775 124a 1.0353 1.05
101a -7.2808 124a 1.0353 2.35
102a -7.2295 123a 0.9653 1.81
103a -7.2034 123a 0.9653 10.75
103a -7.2034 124a 1.0353 1.82
103a -7.2034 125a 1.1344 1.67

147 singlet∆E (eV): 7.68Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 19.08
90a -10.6299 106a -2.0993 4.58
91a -10.5498 105a -2.4014 1.04
94a -9.4394 110a -0.8080 1.08
99a -7.9159 116a 0.4226 2.13
100a -7.4775 117a 0.4910 2.05
100a -7.4775 119a 0.6802 5.69
100a -7.4775 121a 0.7905 2.79
100a -7.4775 122a 0.8423 1.7
100a -7.4775 123a 0.9653 1.09

148 singlet∆E (eV): 7.69Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 107a -1.7319 1.46
93a -9.8728 108a -1.6447 1.6
94a -9.4394 110a -0.8080 3.09
100a -7.4775 119a 0.6802 2.31
100a -7.4775 120a 0.7516 2.41
100a -7.4775 122a 0.8423 32.01
100a -7.4775 123a 0.9653 1.37
100a -7.4775 125a 1.1344 2.19
101a -7.2808 120a 0.7516 3.17
101a -7.2808 123a 0.9653 11.83

149 singlet∆E (eV): 7.70Osc. strength : 9.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 106a -2.0993 1.15
94a -9.4394 110a -0.8080 6.81
95a -9.3954 109a -0.9768 4.53
99a -7.9159 112a -0.1277 2.81
99a -7.9159 113a 0.0751 1.78
99a -7.9159 114a 0.1040 1.05
99a -7.9159 115a 0.3654 4.19
99a -7.9159 116a 0.4226 2.6
99a -7.9159 117a 0.4910 28.73
99a -7.9159 118a 0.5770 5.43

150 singlet∆E (eV): 7.71Osc. strength : 6.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4394 110a -0.8080 7.34
99a -7.9159 112a -0.1277 1.2
99a -7.9159 117a 0.4910 12.26
99a -7.9159 118a 0.5770 2.6
100a -7.4775 118a 0.5770 2.17
100a -7.4775 119a 0.6802 8.08
100a -7.4775 120a 0.7516 13.09
100a -7.4775 121a 0.7905 5.25
100a -7.4775 122a 0.8423 9.45
101a -7.2808 120a 0.7516 1.63

151 singlet∆E (eV): 7.72Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 106a -2.0993 1.4
92a -10.3072 110a -0.8080 1.55
94a -9.4394 110a -0.8080 60.81
99a -7.9159 115a 0.3654 1.12
99a -7.9159 116a 0.4226 1.13
99a -7.9159 117a 0.4910 10.02
99a -7.9159 118a 0.5770 1.72
100a -7.4775 119a 0.6802 1.05
100a -7.4775 120a 0.7516 1.79
100a -7.4775 123a 0.9653 2.16

152 singlet∆E (eV): 7.73Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4775 117a 0.4910 2.08
100a -7.4775 118a 0.5770 3.09
100a -7.4775 119a 0.6802 8.02
100a -7.4775 120a 0.7516 6.61
100a -7.4775 122a 0.8423 6.32
100a -7.4775 123a 0.9653 2.69
100a -7.4775 124a 1.0353 3.93
101a -7.2808 121a 0.7905 1.75
101a -7.2808 122a 0.8423 3.04
101a -7.2808 123a 0.9653 1.7

153 singlet∆E (eV): 7.74Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 4.39
90a -10.6299 106a -2.0993 9.25
90a -10.6299 108a -1.6447 1.58
94a -9.4394 110a -0.8080 10.24
98a -8.6469 112a -0.1277 5.07
100a -7.4775 120a 0.7516 2.07
100a -7.4775 121a 0.7905 2.48
100a -7.4775 123a 0.9653 8.14
100a -7.4775 126a 1.3513 1.3
101a -7.2808 124a 1.0353 4.43

154 singlet∆E (eV): 7.75Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 1.9
90a -10.6299 106a -2.0993 48.42
91a -10.5498 106a -2.0993 1.28
95a -9.3954 109a -0.9768 1.06
98a -8.6469 112a -0.1277 3.6
100a -7.4775 119a 0.6802 2.6
100a -7.4775 123a 0.9653 1.02
101a -7.2808 124a 1.0353 2.79
101a -7.2808 125a 1.1344 1.36
102a -7.2295 124a 1.0353 1.06

155 singlet∆E (eV): 7.76Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 3.26
91a -10.5498 107a -1.7319 1.19
92a -10.3072 107a -1.7319 3.99
100a -7.4775 123a 0.9653 2.99
100a -7.4775 124a 1.0353 2.88
101a -7.2808 124a 1.0353 5.08
101a -7.2808 125a 1.1344 17.49
102a -7.2295 117a 0.4910 1.81
102a -7.2295 125a 1.1344 26.84
103a -7.2034 125a 1.1344 2.45

156 singlet∆E (eV): 7.76Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 107a -1.7319 1.24
100a -7.4775 119a 0.6802 7.28
100a -7.4775 120a 0.7516 31.26
100a -7.4775 121a 0.7905 21.56
100a -7.4775 122a 0.8423 1.05
100a -7.4775 123a 0.9653 4.49
101a -7.2808 119a 0.6802 1.63
101a -7.2808 120a 0.7516 2.73
101a -7.2808 124a 1.0353 3.22
104a -7.1062 119a 0.6802 1.49

157 singlet∆E (eV): 7.77Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 108a -1.6447 1.04
92a -10.3072 107a -1.7319 1.68
92a -10.3072 108a -1.6447 1.75
97a -8.8419 111a -0.4297 1.12
98a -8.6469 112a -0.1277 5.77
100a -7.4775 119a 0.6802 3.89
100a -7.4775 121a 0.7905 4.94
100a -7.4775 122a 0.8423 2.12
100a -7.4775 123a 0.9653 6.17
101a -7.2808 119a 0.6802 1.27

158 singlet∆E (eV): 7.79Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 1.13
92a -10.3072 107a -1.7319 3.14
102a -7.2295 126a 1.3513 2.84
103a -7.2034 120a 0.7516 2.33
103a -7.2034 124a 1.0353 14.78
103a -7.2034 125a 1.1344 3.89
103a -7.2034 126a 1.3513 40.5
103a -7.2034 128a 1.4820 2.03
103a -7.2034 129a 1.5300 6.23
103a -7.2034 134a 1.9172 2.08

159 singlet∆E (eV): 7.80Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 105a -2.4014 1.35
90a -10.6299 106a -2.0993 5.48
97a -8.8419 111a -0.4297 4.35
97a -8.8419 112a -0.1277 1.81
98a -8.6469 112a -0.1277 39.77
98a -8.6469 114a 0.1040 3.68
99a -7.9159 118a 0.5770 1.03
100a -7.4775 121a 0.7905 2.7
100a -7.4775 124a 1.0353 1.12
101a -7.2808 123a 0.9653 1.14

160 singlet∆E (eV): 7.81Osc. strength : 6.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 5.61
90a -10.6299 106a -2.0993 2.66
91a -10.5498 107a -1.7319 2.01
92a -10.3072 107a -1.7319 6.25
92a -10.3072 109a -0.9768 1.57
98a -8.6469 112a -0.1277 3.94
101a -7.2808 124a 1.0353 5.75
102a -7.2295 118a 0.5770 1.42
102a -7.2295 123a 0.9653 1.91
102a -7.2295 124a 1.0353 16.41

161 singlet∆E (eV): 7.82Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 12.26
89a -10.8062 107a -1.7319 1.15
91a -10.5498 107a -1.7319 3.42
92a -10.3072 107a -1.7319 12.41
92a -10.3072 110a -0.8080 1.55
95a -9.3954 110a -0.8080 2.63
98a -8.6469 112a -0.1277 5.24
100a -7.4775 123a 0.9653 11.01
100a -7.4775 125a 1.1344 1.06
101a -7.2808 124a 1.0353 1.59

162 singlet∆E (eV): 7.83Osc. strength : 6.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 1.18
90a -10.6299 109a -0.9768 5.13
91a -10.5498 109a -0.9768 4.27
92a -10.3072 108a -1.6447 3.51
92a -10.3072 109a -0.9768 60.41
94a -9.4394 109a -0.9768 3.28
95a -9.3954 109a -0.9768 2.37
96a -9.2084 109a -0.9768 1.36
99a -7.9159 118a 0.5770 1.18
104a -7.1062 127a 1.3551 1.55

163 singlet∆E (eV): 7.84Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 1.05
92a -10.3072 107a -1.7319 3.6
92a -10.3072 109a -0.9768 1.75
95a -9.3954 110a -0.8080 1.66
98a -8.6469 112a -0.1277 3.94
99a -7.9159 118a 0.5770 1.87
100a -7.4775 121a 0.7905 1.37
100a -7.4775 123a 0.9653 13.58
100a -7.4775 124a 1.0353 2.22
100a -7.4775 125a 1.1344 1.07

164 singlet∆E (eV): 7.84Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3954 110a -0.8080 2.79
102a -7.2295 125a 1.1344 4.8
103a -7.2034 121a 0.7905 5.3
103a -7.2034 122a 0.8423 1.81
103a -7.2034 123a 0.9653 7.46
103a -7.2034 124a 1.0353 6.5
103a -7.2034 125a 1.1344 35.85
103a -7.2034 126a 1.3513 10
103a -7.2034 127a 1.3551 8.63
103a -7.2034 129a 1.5300 1.63

165 singlet∆E (eV): 7.86Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 107a -1.7319 2.2
92a -10.3072 110a -0.8080 5.32
93a -9.8728 109a -0.9768 1.18
93a -9.8728 110a -0.8080 3.12
95a -9.3954 110a -0.8080 50.99
99a -7.9159 119a 0.6802 2.4
99a -7.9159 121a 0.7905 1.49
101a -7.2808 126a 1.3513 1.31
103a -7.2034 126a 1.3513 1.03
104a -7.1062 127a 1.3551 7.55

166 singlet∆E (eV): 7.87Osc. strength : 7.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 109a -0.9768 3.61
99a -7.9159 115a 0.3654 7.37
99a -7.9159 117a 0.4910 2.4
99a -7.9159 118a 0.5770 24.39
99a -7.9159 119a 0.6802 4.63
99a -7.9159 120a 0.7516 1.28
99a -7.9159 121a 0.7905 2.27
99a -7.9159 123a 0.9653 1.69
102a -7.2295 121a 0.7905 1.35
102a -7.2295 122a 0.8423 1.56

167 singlet∆E (eV): 7.87Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3072 109a -0.9768 2.45
99a -7.9159 115a 0.3654 4.51
99a -7.9159 117a 0.4910 1.71
99a -7.9159 118a 0.5770 16.22
99a -7.9159 119a 0.6802 2.68
99a -7.9159 121a 0.7905 1.29
102a -7.2295 121a 0.7905 2.56
102a -7.2295 122a 0.8423 2.85
102a -7.2295 124a 1.0353 1.62
102a -7.2295 126a 1.3513 8.09

168 singlet∆E (eV): 7.88Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 12.14
89a -10.8062 107a -1.7319 1
91a -10.5498 107a -1.7319 4.07
92a -10.3072 107a -1.7319 5.13
92a -10.3072 108a -1.6447 4.64
92a -10.3072 110a -0.8080 4.74
100a -7.4775 123a 0.9653 1.97
100a -7.4775 124a 1.0353 2.42
100a -7.4775 125a 1.1344 1.44
101a -7.2808 128a 1.4820 7.85

169 singlet∆E (eV): 7.88Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 1.01
89a -10.8062 107a -1.7319 1.14
90a -10.6299 106a -2.0993 1
91a -10.5498 107a -1.7319 3.79
92a -10.3072 107a -1.7319 12.56
92a -10.3072 108a -1.6447 3.37
92a -10.3072 110a -0.8080 1.89
95a -9.3954 110a -0.8080 16.1
99a -7.9159 118a 0.5770 2.69
100a -7.4775 123a 0.9653 2.04

170 singlet∆E (eV): 7.90Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 26.23
90a -10.6299 108a -1.6447 1.97
92a -10.3072 107a -1.7319 13.41
92a -10.3072 108a -1.6447 2.46
92a -10.3072 110a -0.8080 1.01
93a -9.8728 109a -0.9768 1.69
97a -8.8419 112a -0.1277 2.07
100a -7.4775 124a 1.0353 11.55
101a -7.2808 124a 1.0353 2.24
101a -7.2808 128a 1.4820 2.15

171 singlet∆E (eV): 7.91Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 108a -1.6447 1.26
92a -10.3072 107a -1.7319 3.93
92a -10.3072 108a -1.6447 3.99
100a -7.4775 124a 1.0353 10.04
101a -7.2808 124a 1.0353 10.71
101a -7.2808 128a 1.4820 3.94
102a -7.2295 124a 1.0353 13.74
102a -7.2295 125a 1.1344 1.07
102a -7.2295 127a 1.3551 16.7
102a -7.2295 128a 1.4820 2.79

172 singlet∆E (eV): 7.92Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 3.46
90a -10.6299 108a -1.6447 1.08
92a -10.3072 107a -1.7319 4.25
92a -10.3072 108a -1.6447 2.06
97a -8.8419 111a -0.4297 1.21
97a -8.8419 112a -0.1277 10.11
98a -8.6469 112a -0.1277 2.63
98a -8.6469 114a 0.1040 7.77
98a -8.6469 116a 0.4226 1.35
100a -7.4775 124a 1.0353 8.78

173 singlet∆E (eV): 7.93Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 112a -0.1277 5.7
98a -8.6469 114a 0.1040 4.17
99a -7.9159 117a 0.4910 1.03
99a -7.9159 118a 0.5770 8.83
99a -7.9159 119a 0.6802 6.35
99a -7.9159 121a 0.7905 4.12
100a -7.4775 124a 1.0353 9.72
100a -7.4775 125a 1.1344 1.57
100a -7.4775 126a 1.3513 1.23
101a -7.2808 127a 1.3551 18.07

174 singlet∆E (eV): 7.94Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 109a -0.9768 11.11
93a -9.8728 110a -0.8080 1.79
95a -9.3954 110a -0.8080 6
97a -8.8419 112a -0.1277 1.67
98a -8.6469 112a -0.1277 1.09
99a -7.9159 116a 0.4226 1.79
99a -7.9159 117a 0.4910 3.16
99a -7.9159 118a 0.5770 9.79
99a -7.9159 119a 0.6802 17.4
99a -7.9159 121a 0.7905 9.53

175 singlet∆E (eV): 7.95Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 112a -0.1277 1.8
102a -7.2295 125a 1.1344 2.3
102a -7.2295 128a 1.4820 1.05
102a -7.2295 129a 1.5300 2.13
103a -7.2034 122a 0.8423 1.31
103a -7.2034 123a 0.9653 4.21
103a -7.2034 125a 1.1344 22.04
103a -7.2034 126a 1.3513 3.08
103a -7.2034 127a 1.3551 3.74
103a -7.2034 128a 1.4820 13.21

176 singlet∆E (eV): 7.96Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.8728 109a -0.9768 1.02
99a -7.9159 119a 0.6802 1.33
100a -7.4775 121a 0.7905 5.29
100a -7.4775 122a 0.8423 2.44
100a -7.4775 123a 0.9653 10.62
100a -7.4775 124a 1.0353 2.18
100a -7.4775 125a 1.1344 2.58
101a -7.2808 127a 1.3551 9.22
101a -7.2808 128a 1.4820 12.09
101a -7.2808 129a 1.5300 2.35

177 singlet∆E (eV): 7.97Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 1.31
92a -10.3072 107a -1.7319 2.09
92a -10.3072 108a -1.6447 4.66
92a -10.3072 110a -0.8080 2.08
93a -9.8728 109a -0.9768 16.49
95a -9.3954 109a -0.9768 1.26
97a -8.8419 112a -0.1277 8.7
98a -8.6469 112a -0.1277 1.1
98a -8.6469 114a 0.1040 1.18
99a -7.9159 119a 0.6802 3.34

178 singlet∆E (eV): 7.97Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 107a -1.7319 1.46
90a -10.6299 108a -1.6447 1.15
91a -10.5498 107a -1.7319 1.24
92a -10.3072 110a -0.8080 1.95
93a -9.8728 109a -0.9768 9.97
97a -8.8419 112a -0.1277 3.72
99a -7.9159 118a 0.5770 1.32
99a -7.9159 119a 0.6802 2.84
100a -7.4775 121a 0.7905 1.45
100a -7.4775 124a 1.0353 1.63

179 singlet∆E (eV): 7.98Osc. strength : 9.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 110a -0.8080 1.51
92a -10.3072 107a -1.7319 4.99
92a -10.3072 108a -1.6447 10.4
92a -10.3072 110a -0.8080 13.54
93a -9.8728 109a -0.9768 3.62
95a -9.3954 110a -0.8080 1.83
97a -8.8419 112a -0.1277 14.13
98a -8.6469 113a 0.0751 1
100a -7.4775 125a 1.1344 2.18
101a -7.2808 124a 1.0353 1.64

180 singlet∆E (eV): 7.99Osc. strength : 4.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 107a -1.7319 1.94
90a -10.6299 108a -1.6447 1.35
90a -10.6299 110a -0.8080 1.31
91a -10.5498 107a -1.7319 7.64
91a -10.5498 109a -0.9768 1.24
92a -10.3072 107a -1.7319 3.76
92a -10.3072 108a -1.6447 8.06
92a -10.3072 109a -0.9768 1.09
92a -10.3072 110a -0.8080 9.74
93a -9.8728 109a -0.9768 13.84

181 singlet∆E (eV): 8.01Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8419 111a -0.4297 2.31
97a -8.8419 112a -0.1277 6.95
97a -8.8419 114a 0.1040 9.78
98a -8.6469 113a 0.0751 32.09
98a -8.6469 114a 0.1040 24.27
99a -7.9159 119a 0.6802 1.07
100a -7.4775 124a 1.0353 1.24
100a -7.4775 125a 1.1344 2.63
104a -7.1062 127a 1.3551 1.25

182 singlet∆E (eV): 8.02Osc. strength : 8.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 106a -2.0993 1.23
90a -10.6299 107a -1.7319 2.02
90a -10.6299 108a -1.6447 1.24
92a -10.3072 108a -1.6447 1.57
92a -10.3072 110a -0.8080 5.1
93a -9.8728 109a -0.9768 3.3
95a -9.3954 110a -0.8080 1.64
98a -8.6469 113a 0.0751 3.05
100a -7.4775 124a 1.0353 1.12
100a -7.4775 125a 1.1344 4.26

183 singlet∆E (eV): 8.03Osc. strength : 5.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 3.18
91a -10.5498 107a -1.7319 5.86
92a -10.3072 108a -1.6447 2.1
97a -8.8419 112a -0.1277 4.49
98a -8.6469 113a 0.0751 1.53
100a -7.4775 123a 0.9653 1.25
100a -7.4775 124a 1.0353 4.55
100a -7.4775 125a 1.1344 6.03
100a -7.4775 126a 1.3513 2.76
101a -7.2808 126a 1.3513 6.14

184 singlet∆E (eV): 8.04Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 3.18
91a -10.5498 107a -1.7319 13.42
91a -10.5498 108a -1.6447 2.12
91a -10.5498 109a -0.9768 1.27
91a -10.5498 110a -0.8080 1.22
92a -10.3072 108a -1.6447 12.67
92a -10.3072 110a -0.8080 4.36
95a -9.3954 111a -0.4297 12.43
95a -9.3954 113a 0.0751 1.2
100a -7.4775 126a 1.3513 1.85

185 singlet∆E (eV): 8.05Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6299 107a -1.7319 1.58
91a -10.5498 107a -1.7319 9.47
92a -10.3072 108a -1.6447 1.41
92a -10.3072 110a -0.8080 1.79
95a -9.3954 111a -0.4297 3.48
100a -7.4775 123a 0.9653 1.06
100a -7.4775 125a 1.1344 2.95
100a -7.4775 127a 1.3551 2.69
100a -7.4775 128a 1.4820 2.63
101a -7.2808 126a 1.3513 3.55

186 singlet∆E (eV): 8.06Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 107a -1.7319 2.65
95a -9.3954 111a -0.4297 6.43
96a -9.2084 111a -0.4297 3.39
97a -8.8419 112a -0.1277 2.72
98a -8.6469 113a 0.0751 6.4
98a -8.6469 114a 0.1040 1.42
100a -7.4775 123a 0.9653 1.09
100a -7.4775 125a 1.1344 2.41
101a -7.2808 126a 1.3513 4.43
101a -7.2808 128a 1.4820 2

187 singlet∆E (eV): 8.06Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 107a -1.7319 1.43
96a -9.2084 111a -0.4297 15.43
96a -9.2084 113a 0.0751 3.11
96a -9.2084 114a 0.1040 1.37
96a -9.2084 115a 0.3654 3.67
96a -9.2084 119a 0.6802 1.22
97a -8.8419 112a -0.1277 8.21
97a -8.8419 113a 0.0751 1.99
98a -8.6469 113a 0.0751 10.87
98a -8.6469 114a 0.1040 11.09

188 singlet∆E (eV): 8.07Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 1.12
91a -10.5498 107a -1.7319 3.01
93a -9.8728 110a -0.8080 4.35
95a -9.3954 111a -0.4297 24.57
95a -9.3954 113a 0.0751 1.82
96a -9.2084 111a -0.4297 6.02
96a -9.2084 113a 0.0751 1.27
96a -9.2084 115a 0.3654 2.24
99a -7.9159 122a 0.8423 2.74
99a -7.9159 123a 0.9653 1.23

189 singlet∆E (eV): 8.08Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 107a -1.7319 1.26
96a -9.2084 111a -0.4297 4.78
96a -9.2084 115a 0.3654 1.72
98a -8.6469 114a 0.1040 1.9
100a -7.4775 125a 1.1344 3.04
100a -7.4775 126a 1.3513 1
100a -7.4775 127a 1.3551 4.53
100a -7.4775 128a 1.4820 2.24
100a -7.4775 129a 1.5300 1.7
101a -7.2808 126a 1.3513 3.7

190 singlet∆E (eV): 8.08Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 109a -0.9768 1.5
93a -9.8728 109a -0.9768 1
95a -9.3954 111a -0.4297 7.25
96a -9.2084 111a -0.4297 13.36
96a -9.2084 113a 0.0751 1.87
96a -9.2084 114a 0.1040 1.06
96a -9.2084 115a 0.3654 6.28
96a -9.2084 116a 0.4226 2.44
96a -9.2084 119a 0.6802 1.52
97a -8.8419 112a -0.1277 6.57

191 singlet∆E (eV): 8.09Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 108a -1.6447 1.93
92a -10.3072 108a -1.6447 3.1
92a -10.3072 110a -0.8080 3.78
95a -9.3954 110a -0.8080 1.3
95a -9.3954 111a -0.4297 17.06
95a -9.3954 113a 0.0751 1.15
99a -7.9159 122a 0.8423 1.47
99a -7.9159 123a 0.9653 1.02
100a -7.4775 123a 0.9653 1.16
100a -7.4775 125a 1.1344 4.05

192 singlet∆E (eV): 8.10Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 108a -1.6447 2.93
91a -10.5498 109a -0.9768 1.15
92a -10.3072 108a -1.6447 1.48
92a -10.3072 110a -0.8080 1.12
101a -7.2808 129a 1.5300 3.4
102a -7.2295 127a 1.3551 2.21
102a -7.2295 128a 1.4820 3.9
103a -7.2034 125a 1.1344 4.6
103a -7.2034 126a 1.3513 1.53
103a -7.2034 127a 1.3551 18.85

193 singlet∆E (eV): 8.11Osc. strength : 9.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.6932 105a -2.4014 2.3
90a -10.6299 107a -1.7319 5.45
92a -10.3072 107a -1.7319 1.36
92a -10.3072 108a -1.6447 2.01
92a -10.3072 110a -0.8080 3.28
93a -9.8728 109a -0.9768 1.48
93a -9.8728 110a -0.8080 3.6
97a -8.8419 112a -0.1277 1.91
99a -7.9159 122a 0.8423 1.46
99a -7.9159 123a 0.9653 2.11

194 singlet∆E (eV): 8.12Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 108a -1.6447 1.21
91a -10.5498 109a -0.9768 1.02
91a -10.5498 110a -0.8080 1.5
93a -9.8728 109a -0.9768 3.53
93a -9.8728 110a -0.8080 15.94
95a -9.3954 110a -0.8080 1.53
95a -9.3954 111a -0.4297 1.57
96a -9.2084 111a -0.4297 2.25
98a -8.6469 114a 0.1040 1.32
99a -7.9159 118a 0.5770 1.07

195 singlet∆E (eV): 8.12Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.6932 105a -2.4014 1.29
91a -10.5498 107a -1.7319 6.22
92a -10.3072 108a -1.6447 7.1
92a -10.3072 110a -0.8080 3.21
93a -9.8728 110a -0.8080 1.02
95a -9.3954 111a -0.4297 2.06
98a -8.6469 114a 0.1040 1.48
100a -7.4775 126a 1.3513 1.61
100a -7.4775 127a 1.3551 4.28
100a -7.4775 128a 1.4820 1.23

196 singlet∆E (eV): 8.13Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 107a -1.7319 2.07
89a -10.8062 109a -0.9768 4.69
89a -10.8062 110a -0.8080 1.57
90a -10.6299 107a -1.7319 5.98
90a -10.6299 109a -0.9768 2.17
91a -10.5498 108a -1.6447 5.02
91a -10.5498 109a -0.9768 13.49
91a -10.5498 110a -0.8080 4.61
92a -10.3072 110a -0.8080 1.23
98a -8.6469 113a 0.0751 2.15

197 singlet∆E (eV): 8.14Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 106a -2.0993 1.08
89a -10.8062 109a -0.9768 6.11
90a -10.6299 107a -1.7319 2.72
90a -10.6299 108a -1.6447 2.17
90a -10.6299 109a -0.9768 3.66
91a -10.5498 108a -1.6447 1.11
91a -10.5498 109a -0.9768 18.65
94a -9.4394 111a -0.4297 2.93
97a -8.8419 113a 0.0751 3.94
97a -8.8419 114a 0.1040 7.2

198 singlet∆E (eV): 8.15Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 109a -0.9768 3.19
90a -10.6299 107a -1.7319 2.3
90a -10.6299 108a -1.6447 1.74
90a -10.6299 109a -0.9768 1.42
91a -10.5498 109a -0.9768 9.44
91a -10.5498 110a -0.8080 1.23
92a -10.3072 108a -1.6447 1.02
93a -9.8728 109a -0.9768 1.01
93a -9.8728 110a -0.8080 1.44
97a -8.8419 113a 0.0751 9.36

199 singlet∆E (eV): 8.16Osc. strength : 4.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8062 110a -0.8080 1.19
91a -10.5498 108a -1.6447 5.91
91a -10.5498 110a -0.8080 2.96
93a -9.8728 110a -0.8080 17.35
97a -8.8419 113a 0.0751 1.63
97a -8.8419 114a 0.1040 4.7
98a -8.6469 115a 0.3654 1.15
99a -7.9159 120a 0.7516 3.31
99a -7.9159 121a 0.7905 2.15
99a -7.9159 122a 0.8423 7.05

200 singlet∆E (eV): 8.17Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5498 108a -1.6447 1.19
94a -9.4394 111a -0.4297 21.21
96a -9.2084 116a 0.4226 1.35
99a -7.9159 119a 0.6802 5.56
99a -7.9159 120a 0.7516 1.3
99a -7.9159 121a 0.7905 15.78
99a -7.9159 122a 0.8423 12.19
99a -7.9159 123a 0.9653 4.62
100a -7.4775 126a 1.3513 1.47
101a -7.2808 128a 1.4820 1.08

Final results

Total Energy -2314.53183079 Eh
Final Single Point Energy -2314.45611652
CPCM Dielectric -0.37944074 Eh
Nuclear Repulsion 2849.22543177 Eh

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