GENERAL INFO

Title: /Principal_dataset/3b 3b-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328868
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14N6O2S2
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 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.664960
S2 C20 1.664728
H3 C11 1.084152
N4 H30 1.022703
N4 C23 1.326366
N4 H29 1.007670
N5 C17 1.331746
N5 H31 1.017343
N5 H32 1.008543
O6 C26 1.243819
O7 C16 1.242839
C8 C15 1.511221
C8 H35 1.094768
C8 C12 1.521618
C8 C25 1.506477
C9 H36 1.084445
C9 C11 1.385790
C9 C10 1.389516
C10 C12 1.389268
C10 H37 1.083765
C11 C13 1.389545
C12 C14 1.393635
C13 C14 1.384836
C13 H38 1.084462
C14 H39 1.084998
C15 C16 1.410963
C15 C17 1.385978
C16 N18 1.392768
C17 N19 1.369838
N18 H34 1.011733
N18 C20 1.344026
N19 C20 1.351837
N19 H28 1.011825
N21 C23 1.371944
N21 C22 1.351432
N21 H27 1.012364
C22 N24 1.345469
C23 C25 1.385126
N24 C26 1.391688
N24 H33 1.011806
C25 C26 1.412185

Solvation input

CPCM Dielectric -0.07196637Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 1.5200
C 1.8500

Total SCF energy

Value Units
Total Energy -1854.22049622 Eh
Nuclear Repulsion 2508.75836463 Eh
Electronic Energy -4362.97886085 Eh
One Electron Energy -7527.37469610 Eh
Two Electron Energy 3164.39583524 Eh
Potential Energy -3701.64303797 Eh
Kinetic Energy 1847.42254175 Eh
Virial Ratio 2.00367970

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.68941 -2.91168 -0.22226
y 9.43692 -9.51835 -0.08143
z 7.28295 -7.11431 0.16864
μ [Debye] 0.73874

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 -68.142314 0.00 0 0.0000
1 singlet -67.990788 4.12 33256 300.701 7.35E-04 -8.50E-02 3.13E-03 -5.59E-03 8.53E-02
2 singlet -67.990659 4.13 33284 300.446 3.70E-04 -5.00E-02 3.33E-02 6.57E-03 6.04E-02
3 singlet -67.985602 4.26 34394 290.751 4.68E-01 2.06 -4.49E-01 -1.87E-01 2.11
4 singlet -67.975642 4.54 36580 273.376 2.82E-02 1.61E-01 3.62E-01 3.11E-01 5.04E-01
5 singlet -67.972566 4.62 37255 268.423 5.76E-02 1.48E-01 4.14E-01 5.61E-01 7.13E-01
6 singlet -67.966560 4.78 38573 259.249 1.12E-01 1.87E-01 -7.63E-01 5.85E-01 9.80E-01
7 singlet -67.964406 4.84 39046 256.111 2.53E-01 -4.99E-01 -9.86E-01 -9.57E-01 1.46
8 singlet -67.961269 4.93 39735 251.673 1.20E-01 -9.17E-01 -7.75E-02 3.83E-01 9.97E-01
9 singlet -67.958532 5.00 40335 247.925 1.71E-01 1.10 -4.09E-01 -3.74E-02 1.18
10 singlet -67.956692 5.05 40739 245.467 1.39E-02 1.19E-01 -3.09E-01 5.55E-02 3.36E-01
11 singlet -67.955925 5.07 40907 244.457 1.27E-02 3.11E-01 -7.48E-02 -1.44E-02 3.20E-01
12 singlet -67.955012 5.10 41108 243.266 4.17E-04 4.53E-03 -5.74E-02 -4.21E-03 5.77E-02
13 singlet -67.953096 5.15 41528 240.802 2.89E-03 -1.46E-01 3.74E-02 -2.04E-03 1.51E-01
14 singlet -67.952360 5.17 41690 239.870 8.05E-03 -2.10E-01 -1.36E-01 -2.65E-02 2.52E-01
15 singlet -67.950900 5.21 42010 238.040 5.23E-03 6.64E-02 2.03E-02 1.90E-01 2.02E-01
16 singlet -67.950552 5.22 42087 237.607 4.89E-03 -1.17E-01 1.34E-01 8.04E-02 1.95E-01
17 singlet -67.948618 5.27 42511 235.235 1.06E-02 2.60E-01 -6.19E-02 1.04E-01 2.87E-01
18 singlet -67.947721 5.30 42708 234.150 1.19E-02 -2.27E-01 1.99E-01 3.08E-02 3.04E-01
19 singlet -67.945645 5.35 43164 231.679 2.00E-01 1.15 -4.31E-01 -1.17E-01 1.23
20 singlet -67.944592 5.38 43395 230.445 9.18E-02 -7.59E-01 2.96E-01 1.80E-01 8.34E-01
21 singlet -67.943721 5.40 43586 229.435 2.73E-02 -4.15E-02 -3.52E-01 -2.83E-01 4.54E-01
22 singlet -67.943065 5.42 43730 228.679 7.59E-03 -2.06E-01 6.90E-02 -9.84E-02 2.39E-01
23 singlet -67.940939 5.48 44197 226.264 2.61E-02 4.27E-01 -1.09E-01 1.30E-02 4.41E-01
24 singlet -67.939943 5.51 44415 225.151 1.01E-01 -3.91E-01 -4.21E-01 -6.50E-01 8.68E-01
25 singlet -67.937935 5.56 44856 222.940 3.26E-03 9.67E-02 -1.19E-01 1.71E-02 1.54E-01
26 singlet -67.937702 5.57 44907 222.685 7.82E-03 1.05E-01 -1.67E-01 -1.35E-01 2.39E-01
27 singlet -67.937378 5.58 44978 222.333 3.23E-02 4.18E-01 -2.23E-01 -1.09E-01 4.86E-01
28 singlet -67.936809 5.59 45103 221.718 1.14E-02 -2.21E-01 -8.64E-02 1.64E-01 2.89E-01
29 singlet -67.934970 5.64 45507 219.751 3.28E-03 1.72E-02 3.69E-02 1.48E-01 1.54E-01
30 singlet -67.934728 5.65 45560 219.495 9.88E-02 -6.68E-02 -6.74E-01 5.04E-01 8.44E-01
31 singlet -67.934332 5.66 45647 219.077 2.28E-02 -1.32E-01 1.61E-01 -3.47E-01 4.05E-01
32 singlet -67.933035 5.69 45931 217.719 4.68E-03 4.42E-02 -1.72E-01 4.18E-02 1.83E-01
33 singlet -67.931601 5.73 46246 216.238 2.70E-02 5.51E-02 3.56E-01 2.50E-01 4.38E-01
34 singlet -67.931243 5.74 46325 215.870 4.17E-03 3.16E-02 1.69E-01 -8.49E-04 1.72E-01
35 singlet -67.930282 5.77 46535 214.892 3.25E-03 -1.16E-01 2.29E-02 -9.45E-02 1.51E-01
36 singlet -67.929874 5.78 46625 214.480 7.94E-03 5.00E-02 1.36E-01 -1.86E-01 2.36E-01
37 singlet -67.929489 5.79 46709 214.092 1.57E-02 -3.08E-01 6.64E-02 1.05E-01 3.32E-01
38 singlet -67.928818 5.81 46857 213.419 6.01E-04 5.76E-02 6.83E-03 -2.92E-02 6.50E-02
39 singlet -67.927967 5.83 47044 212.571 3.49E-02 4.91E-01 -4.21E-02 3.84E-02 4.94E-01
40 singlet -67.926665 5.87 47329 211.288 2.18E-02 8.53E-02 3.66E-01 1.00E-01 3.89E-01
41 singlet -67.925310 5.90 47627 209.969 3.32E-03 2.45E-02 -7.37E-02 1.30E-01 1.51E-01
42 singlet -67.924705 5.92 47759 209.385 6.87E-02 -6.64E-03 5.91E-01 -3.51E-01 6.88E-01
43 singlet -67.924080 5.94 47897 208.785 2.34E-02 1.81E-01 1.93E-01 -3.01E-01 4.01E-01
44 singlet -67.923385 5.96 48049 208.123 2.40E-02 -1.14E-01 -2.86E-01 2.63E-01 4.05E-01
45 singlet -67.922718 5.98 48195 207.491 1.96E-02 -7.21E-02 -2.88E-01 2.14E-01 3.66E-01
46 singlet -67.921816 6.00 48394 206.641 8.72E-02 2.76E-01 5.71E-01 -4.36E-01 7.70E-01
47 singlet -67.919713 6.06 48855 204.689 1.92E-02 8.09E-02 1.10E-01 -3.33E-01 3.60E-01
48 singlet -67.919310 6.07 48944 204.319 1.33E-02 6.07E-02 2.68E-01 -1.19E-01 2.99E-01
49 singlet -67.919038 6.08 49003 204.070 1.62E-02 5.30E-02 -2.48E-01 2.11E-01 3.30E-01
50 singlet -67.918784 6.08 49059 203.839 3.24E-03 -3.87E-02 -1.12E-01 8.69E-02 1.47E-01
51 singlet -67.918479 6.09 49126 203.561 2.61E-03 1.13E-01 1.07E-02 6.74E-02 1.32E-01
52 singlet -67.918069 6.10 49216 203.189 5.66E-03 7.76E-03 2.84E-02 1.92E-01 1.94E-01
53 singlet -67.917400 6.12 49363 202.584 7.83E-03 2.42E-02 1.08E-01 1.99E-01 2.28E-01
54 singlet -67.916641 6.14 49529 201.903 1.80E-02 2.28E-03 2.60E-01 2.28E-01 3.46E-01
55 singlet -67.915116 6.18 49864 200.548 1.78E-02 1.67E-01 2.02E-01 2.20E-01 3.43E-01
56 singlet -67.914548 6.20 49989 200.048 4.50E-03 -7.71E-02 1.50E-01 3.18E-02 1.72E-01
57 singlet -67.914145 6.21 50077 199.695 7.96E-03 7.19E-02 -2.03E-01 7.65E-02 2.28E-01
58 singlet -67.913278 6.23 50267 198.938 1.90E-02 7.91E-02 2.53E-01 2.31E-01 3.52E-01
59 singlet -67.912936 6.24 50342 198.642 6.89E-03 -1.11E-02 -9.28E-02 1.90E-01 2.12E-01
60 singlet -67.912449 6.25 50449 198.221 1.24E-02 -7.10E-02 -1.76E-01 2.13E-01 2.85E-01
61 singlet -67.912058 6.27 50535 197.884 1.34E-02 2.74E-01 -1.12E-01 -6.68E-03 2.96E-01
62 singlet -67.911434 6.28 50672 197.349 1.13E-02 2.42E-01 9.04E-02 8.15E-02 2.71E-01
63 singlet -67.910579 6.31 50860 196.622 7.81E-04 1.42E-02 -6.89E-04 6.96E-02 7.11E-02
64 singlet -67.910054 6.32 50975 196.177 6.39E-03 3.29E-02 -2.38E-03 -2.00E-01 2.03E-01
65 singlet -67.909751 6.33 51041 195.921 1.99E-03 6.44E-02 5.60E-02 7.45E-02 1.13E-01
66 singlet -67.909198 6.34 51163 195.457 2.88E-02 9.45E-02 3.74E-01 1.89E-01 4.30E-01
67 singlet -67.908714 6.36 51269 195.052 1.70E-03 3.43E-02 1.28E-02 9.80E-02 1.04E-01
68 singlet -67.908586 6.36 51297 194.945 5.79E-03 1.67E-01 -6.81E-02 -6.62E-02 1.92E-01
69 singlet -67.907908 6.38 51446 194.381 1.17E-02 -2.26E-01 -4.03E-02 1.50E-01 2.74E-01
70 singlet -67.907751 6.38 51480 194.251 6.63E-03 -3.61E-02 1.33E-01 1.52E-01 2.06E-01
71 singlet -67.907383 6.39 51561 193.947 1.50E-04 1.24E-02 2.75E-02 6.53E-03 3.09E-02
72 singlet -67.906662 6.41 51719 193.353 1.15E-03 -1.17E-02 -2.82E-03 -8.48E-02 8.57E-02
73 singlet -67.906331 6.42 51792 193.082 2.74E-03 -1.00E-01 7.67E-02 -3.69E-02 1.32E-01
74 singlet -67.905756 6.44 51918 192.613 3.05E-02 1.24E-01 -4.08E-01 -1.07E-01 4.40E-01
75 singlet -67.905570 6.44 51959 192.462 9.69E-03 -1.03E-01 -1.52E-01 -1.66E-01 2.47E-01
76 singlet -67.905340 6.45 52010 192.274 2.13E-03 3.25E-02 -1.04E-01 -4.00E-02 1.16E-01
77 singlet -67.905150 6.45 52051 192.120 8.82E-03 -7.95E-02 -1.43E-01 -1.69E-01 2.36E-01
78 singlet -67.903150 6.51 52490 190.514 1.22E-03 7.45E-02 2.32E-02 4.00E-02 8.77E-02
79 singlet -67.902924 6.51 52540 190.334 2.00E-03 -2.70E-02 -1.00E-01 -4.07E-02 1.12E-01
80 singlet -67.902364 6.53 52663 189.890 1.04E-02 1.47E-01 -3.72E-02 2.05E-01 2.55E-01
81 singlet -67.901176 6.56 52923 188.954 3.36E-03 -1.01E-02 1.23E-01 7.50E-02 1.44E-01
82 singlet -67.900972 6.57 52968 188.794 4.89E-03 6.20E-02 1.16E-01 1.13E-01 1.74E-01
83 singlet -67.900839 6.57 52997 188.690 1.26E-02 2.20E-01 -1.69E-01 -3.50E-02 2.80E-01
84 singlet -67.898460 6.64 53520 186.850 8.49E-02 3.88E-01 5.29E-01 -3.00E-01 7.22E-01
85 singlet -67.897760 6.65 53673 186.315 3.65E-02 -2.83E-01 1.83E-02 -3.78E-01 4.73E-01
86 singlet -67.897522 6.66 53725 186.134 1.60E-03 -2.67E-02 4.90E-02 -8.19E-02 9.92E-02
87 singlet -67.896141 6.70 54028 185.090 1.08E-01 -4.53E-01 6.40E-01 -2.08E-01 8.12E-01
88 singlet -67.895470 6.72 54176 184.587 4.98E-02 2.77E-01 -4.59E-01 1.22E-01 5.50E-01
89 singlet -67.894902 6.73 54300 184.162 1.34E-01 8.12E-03 8.71E-01 -2.35E-01 9.02E-01
90 singlet -67.894505 6.74 54387 183.868 3.56E-02 2.72E-01 -2.04E-01 3.15E-01 4.64E-01
91 singlet -67.894143 6.75 54467 183.600 2.69E-02 -2.30E-01 8.33E-02 -3.21E-01 4.03E-01
92 singlet -67.893725 6.76 54559 183.291 4.43E-01 -1.36E-01 1.25 -1.04 1.63
93 singlet -67.893239 6.78 54665 182.933 2.24E-01 -1.09 -5.65E-02 3.75E-01 1.16
94 singlet -67.892894 6.79 54741 182.680 5.08E-03 -6.67E-02 1.42E-02 1.60E-01 1.74E-01
95 singlet -67.892773 6.79 54768 182.591 1.60E-01 4.99E-01 7.15E-01 -4.48E-01 9.81E-01
96 singlet -67.892602 6.79 54805 182.466 4.41E-02 5.12E-01 -5.59E-02 2.90E-04 5.15E-01
97 singlet -67.891897 6.81 54960 181.953 3.62E-02 -7.94E-02 4.52E-01 -7.62E-02 4.65E-01
98 singlet -67.891604 6.82 55024 181.740 2.87E-02 3.01E-01 -2.79E-01 5.43E-02 4.14E-01
99 singlet -67.891481 6.83 55051 181.651 2.56E-02 -2.04E-01 3.22E-01 -8.73E-02 3.91E-01
100 singlet -67.891163 6.83 55121 181.421 6.00E-02 -2.18E-01 5.56E-01 -3.22E-02 5.98E-01
101 singlet -67.890764 6.84 55209 181.133 2.30E-02 -6.72E-02 2.98E-01 -2.09E-01 3.70E-01
102 singlet -67.890387 6.86 55291 180.862 9.89E-03 7.95E-02 -1.64E-01 1.59E-01 2.42E-01
103 singlet -67.890113 6.86 55351 180.666 1.08E-02 1.05E-01 -2.16E-01 7.88E-02 2.53E-01
104 singlet -67.890012 6.87 55374 180.594 2.38E-03 -3.05E-02 4.20E-02 -1.06E-01 1.18E-01
105 singlet -67.889752 6.87 55431 180.407 2.00E-02 -1.82E-01 -1.56E-01 2.47E-01 3.44E-01
106 singlet -67.889422 6.88 55503 180.172 5.45E-02 1.82E-01 -4.04E-01 3.55E-01 5.69E-01
107 singlet -67.889306 6.88 55529 180.089 2.16E-02 -3.08E-01 1.41E-01 1.14E-01 3.58E-01
108 singlet -67.888461 6.91 55714 179.490 5.32E-02 -4.97E-01 -1.90E-01 -1.73E-01 5.60E-01
109 singlet -67.888101 6.92 55793 179.236 1.11E-01 5.66E-01 2.29E-01 -5.33E-01 8.11E-01
110 singlet -67.887637 6.93 55895 178.909 7.32E-03 1.05E-01 -1.55E-01 8.93E-02 2.07E-01
111 singlet -67.887545 6.93 55915 178.845 9.78E-02 -3.64E-01 -6.36E-01 -1.95E-01 7.59E-01
112 singlet -67.887400 6.94 55947 178.743 3.31E-01 -5.75E-01 -1.12 5.91E-01 1.39
113 singlet -67.886570 6.96 56129 178.163 5.33E-03 -6.08E-03 8.15E-02 -1.56E-01 1.76E-01
114 singlet -67.886154 6.97 56220 177.873 4.92E-01 3.42E-01 1.23 1.11 1.69
115 singlet -67.885254 6.99 56418 177.251 3.93E-02 -1.46E-01 -4.54E-01 4.03E-02 4.78E-01
116 singlet -67.885130 7.00 56445 177.165 1.04E-01 -1.14E-01 -7.05E-01 -3.14E-01 7.80E-01
117 singlet -67.884867 7.01 56503 176.984 5.30E-03 -5.70E-02 -7.15E-02 1.50E-01 1.75E-01
118 singlet -67.884268 7.02 56634 176.574 4.67E-03 -1.45E-01 6.06E-03 7.70E-02 1.64E-01
119 singlet -67.883878 7.03 56720 176.307 2.03E-03 1.79E-02 6.94E-02 8.17E-02 1.08E-01
120 singlet -67.883258 7.05 56856 175.885 4.30E-02 7.71E-02 4.77E-01 1.22E-01 4.99E-01
121 singlet -67.883020 7.06 56908 175.723 1.66E-02 1.02E-01 -2.91E-01 2.56E-02 3.09E-01
122 singlet -67.882868 7.06 56941 175.621 1.35E-02 7.16E-02 8.65E-02 2.56E-01 2.79E-01
123 singlet -67.882205 7.08 57087 175.173 4.05E-03 9.00E-02 4.67E-02 1.14E-01 1.53E-01
124 singlet -67.881388 7.10 57266 174.624 1.32E-02 1.50E-01 -6.50E-02 -2.21E-01 2.75E-01
125 singlet -67.881104 7.11 57329 174.435 2.79E-02 -2.20E-01 2.92E-01 1.61E-01 4.00E-01
126 singlet -67.880575 7.12 57445 174.082 1.51E-02 2.90E-01 -4.66E-02 -1.06E-02 2.94E-01
127 singlet -67.879964 7.14 57579 173.677 4.28E-02 4.15E-01 2.61E-01 6.63E-02 4.95E-01
128 singlet -67.879494 7.15 57682 173.366 1.33E-02 -1.93E-01 -1.97E-01 -1.62E-02 2.76E-01
129 singlet -67.878779 7.17 57839 172.896 1.08E-02 -1.05E-01 2.24E-01 -2.21E-02 2.49E-01
130 singlet -67.878430 7.18 57916 172.667 1.11E-02 -1.13E-02 -1.08E-01 2.27E-01 2.51E-01
131 singlet -67.877940 7.19 58023 172.347 9.61E-03 1.50E-01 1.31E-01 1.21E-01 2.33E-01
132 singlet -67.877513 7.21 58117 172.069 1.21E-01 -6.64E-01 4.94E-01 1.12E-03 8.28E-01
133 singlet -67.877321 7.21 58159 171.944 2.21E-02 -3.32E-01 -5.76E-02 1.05E-01 3.53E-01
134 singlet -67.876986 7.22 58233 171.727 1.15E-02 -5.15E-02 1.14E-01 -2.23E-01 2.55E-01
135 singlet -67.876615 7.23 58314 171.488 1.08E-02 2.19E-01 7.64E-02 8.54E-02 2.47E-01
136 singlet -67.875939 7.25 58462 171.052 2.60E-02 2.23E-01 -2.95E-01 9.40E-02 3.82E-01
137 singlet -67.875477 7.26 58564 170.756 6.11E-02 -2.62E-01 5.02E-01 -1.50E-01 5.86E-01
138 singlet -67.875171 7.27 58631 170.560 5.61E-03 4.99E-02 5.92E-02 -1.59E-01 1.77E-01
139 singlet -67.874703 7.28 58734 170.262 4.08E-03 8.12E-02 -1.18E-01 4.75E-02 1.51E-01
140 singlet -67.874168 7.30 58851 169.923 1.04E-02 -8.97E-03 -7.90E-02 -2.27E-01 2.41E-01
141 singlet -67.873762 7.31 58940 169.666 6.91E-04 1.60E-02 -5.51E-02 2.36E-02 6.21E-02
142 singlet -67.873292 7.32 59043 169.369 7.33E-03 -1.39E-01 5.68E-02 1.35E-01 2.02E-01
143 singlet -67.872843 7.33 59142 169.087 1.24E-02 2.57E-02 -1.08E-01 -2.38E-01 2.63E-01
144 singlet -67.872705 7.34 59172 169.001 1.08E-02 1.02E-01 -1.97E-01 -1.03E-01 2.45E-01
145 singlet -67.872465 7.34 59225 168.850 8.37E-03 1.97E-01 8.38E-02 2.52E-02 2.15E-01
146 singlet -67.872216 7.35 59279 168.695 1.56E-02 7.13E-03 2.81E-01 8.74E-02 2.95E-01
147 singlet -67.871938 7.36 59340 168.521 1.45E-02 -7.80E-02 -1.08E-01 2.50E-01 2.84E-01
148 singlet -67.871553 7.37 59425 168.282 4.79E-02 4.75E-01 -1.20E-01 -1.58E-01 5.15E-01
149 singlet -67.871375 7.37 59464 168.171 2.73E-02 -9.55E-02 -3.56E-01 -1.22E-01 3.88E-01
150 singlet -67.871113 7.38 59521 168.008 3.03E-02 -1.08E-01 -3.84E-01 -9.01E-02 4.09E-01
151 singlet -67.870882 7.39 59572 167.866 1.32E-02 8.90E-02 -2.02E-01 -1.54E-01 2.70E-01
152 singlet -67.870707 7.39 59611 167.757 1.72E-02 1.58E-01 1.30E-03 -2.64E-01 3.08E-01
153 singlet -67.870397 7.40 59679 167.566 3.14E-02 3.75E-02 -4.14E-01 1.24E-02 4.16E-01
154 singlet -67.869747 7.42 59821 167.167 4.62E-02 3.70E-01 -1.42E-01 -3.10E-01 5.04E-01
155 singlet -67.869607 7.42 59852 167.080 6.48E-03 1.67E-01 -4.01E-02 -7.74E-02 1.88E-01
156 singlet -67.869207 7.43 59940 166.836 1.24E-02 3.21E-02 1.56E-01 2.07E-01 2.61E-01
157 singlet -67.869106 7.43 59962 166.774 4.91E-03 6.64E-02 1.50E-01 3.29E-03 1.64E-01
158 singlet -67.868648 7.45 60062 166.495 3.96E-02 -4.15E-01 -1.43E-01 1.54E-01 4.66E-01
159 singlet -67.868599 7.45 60073 166.465 2.32E-02 -2.38E-01 -2.65E-01 5.55E-03 3.57E-01
160 singlet -67.868181 7.46 60165 166.211 7.03E-03 8.01E-02 1.42E-02 -1.78E-01 1.96E-01
161 singlet -67.867862 7.47 60235 166.018 5.04E-03 -9.50E-02 -7.06E-02 1.16E-01 1.66E-01
162 singlet -67.867402 7.48 60336 165.740 2.27E-02 -1.24E-01 -3.26E-01 -4.35E-02 3.52E-01
163 singlet -67.866964 7.49 60432 165.477 8.99E-04 5.12E-02 7.60E-04 4.77E-02 6.99E-02
164 singlet -67.866785 7.50 60471 165.369 1.75E-03 -1.41E-02 3.23E-02 9.10E-02 9.76E-02
165 singlet -67.866599 7.50 60512 165.258 1.93E-03 -3.08E-02 1.43E-02 9.66E-02 1.02E-01
166 singlet -67.866369 7.51 60563 165.120 1.50E-02 -2.42E-01 -1.47E-01 3.14E-02 2.86E-01
167 singlet -67.866150 7.51 60611 164.989 2.11E-02 2.52E-01 2.25E-01 4.66E-03 3.38E-01
168 singlet -67.865960 7.52 60652 164.876 5.06E-03 9.57E-02 -1.06E-01 8.33E-02 1.65E-01
169 singlet -67.865861 7.52 60674 164.817 2.78E-02 -2.06E-01 -3.08E-01 -1.16E-01 3.88E-01
170 singlet -67.865798 7.52 60688 164.779 5.90E-03 7.38E-02 1.35E-01 9.04E-02 1.78E-01
171 singlet -67.865493 7.53 60755 164.597 1.63E-02 2.11E-01 2.07E-01 -1.88E-02 2.97E-01
172 singlet -67.865176 7.54 60825 164.409 3.01E-02 2.66E-01 2.93E-01 7.35E-02 4.03E-01
173 singlet -67.864738 7.55 60921 164.150 4.52E-02 -2.15E-01 4.36E-01 8.57E-02 4.94E-01
174 singlet -67.864440 7.56 60986 163.974 1.57E-02 8.87E-02 -1.66E-02 2.77E-01 2.91E-01
175 singlet -67.864062 7.57 61069 163.751 1.34E-02 2.31E-01 -1.33E-01 3.29E-02 2.68E-01
176 singlet -67.863821 7.58 61122 163.609 6.94E-03 -1.89E-01 3.30E-02 -1.90E-02 1.93E-01
177 singlet -67.863551 7.59 61181 163.451 3.07E-02 -3.64E-02 -3.92E-01 -1.00E-01 4.07E-01
178 singlet -67.863337 7.59 61228 163.325 3.32E-02 -4.21E-01 -2.98E-02 2.14E-02 4.22E-01
179 singlet -67.862778 7.61 61351 162.999 1.53E-02 -2.50E-01 1.39E-01 2.23E-02 2.87E-01
180 singlet -67.862679 7.61 61373 162.941 4.94E-03 -3.05E-02 8.44E-02 -1.35E-01 1.62E-01
181 singlet -67.862410 7.62 61432 162.784 1.77E-02 3.02E-01 5.79E-02 -3.05E-03 3.08E-01
182 singlet -67.861899 7.63 61544 162.488 1.52E-02 8.70E-02 2.70E-01 -2.04E-02 2.85E-01
183 singlet -67.861216 7.65 61694 162.093 2.93E-03 1.10E-01 -5.84E-02 -7.62E-03 1.25E-01
184 singlet -67.860860 7.66 61772 161.888 1.58E-02 -2.45E-01 1.34E-01 7.93E-02 2.90E-01
185 singlet -67.860584 7.67 61832 161.729 1.82E-02 2.14E-01 -2.20E-01 -5.32E-02 3.12E-01
186 singlet -67.860004 7.68 61960 161.397 2.66E-02 3.66E-01 3.13E-02 -8.10E-02 3.76E-01
187 singlet -67.859603 7.69 62048 161.168 1.19E-02 2.37E-01 -6.96E-02 4.30E-02 2.51E-01
188 singlet -67.859384 7.70 62096 161.043 9.41E-03 -8.49E-02 -6.84E-02 1.94E-01 2.23E-01
189 singlet -67.859318 7.70 62110 161.006 9.66E-03 2.24E-01 6.34E-03 -2.53E-02 2.26E-01
190 singlet -67.858776 7.72 62229 160.698 1.88E-02 1.55E-01 2.59E-01 -9.18E-02 3.16E-01
191 singlet -67.858594 7.72 62269 160.595 7.75E-03 1.64E-01 -1.08E-01 4.58E-02 2.02E-01
192 singlet -67.858570 7.72 62274 160.581 5.52E-03 1.66E-01 3.89E-02 9.30E-04 1.70E-01
193 singlet -67.858321 7.73 62329 160.441 7.46E-03 1.19E-01 9.31E-02 -1.28E-01 1.98E-01
194 singlet -67.857700 7.74 62465 160.091 1.01E-02 -1.95E-02 1.39E-01 -1.82E-01 2.30E-01
195 singlet -67.857555 7.75 62497 160.009 1.76E-03 7.11E-03 -5.99E-02 7.51E-02 9.63E-02
196 singlet -67.857412 7.75 62528 159.929 9.21E-03 3.37E-02 1.86E-01 1.12E-01 2.20E-01
197 singlet -67.856715 7.77 62681 159.538 7.79E-03 -2.02E-01 7.50E-04 4.57E-03 2.02E-01
198 singlet -67.856211 7.79 62792 159.258 4.85E-03 -1.34E-01 8.58E-02 7.11E-03 1.59E-01
199 singlet -67.855771 7.80 62889 159.013 2.10E-04 2.54E-02 -7.84E-03 1.99E-02 3.31E-02
200 singlet -67.855389 7.81 62972 158.802 2.08E-03 2.40E-02 8.39E-02 -5.71E-02 1.04E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 7.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7114 98a -0.8920 35.72
93a -6.7114 99a -0.7011 1.87
94a -6.6959 97a -1.1046 54.83
94a -6.6959 98a -0.8920 2.79
95a -6.5574 97a -1.1046 2.66

2 singlet∆E (eV): 4.13Osc. strength : 3.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7114 97a -1.1046 57.09
93a -6.7114 98a -0.8920 1.23
94a -6.6959 98a -0.8920 35.25
94a -6.6959 99a -0.7011 1.84
95a -6.5574 98a -0.8920 1.65

3 singlet∆E (eV): 4.26Osc. strength : 4.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.1207 97a -1.1046 96.14

4 singlet∆E (eV): 4.54Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.5574 97a -1.1046 1.12
96a -6.1207 98a -0.8920 39.47
96a -6.1207 99a -0.7011 54.14

5 singlet∆E (eV): 4.62Osc. strength : 5.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.1207 98a -0.8920 55.37
96a -6.1207 99a -0.7011 39.59

6 singlet∆E (eV): 4.78Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 1.66
87a -8.3923 98a -0.8920 1.29
89a -7.4044 99a -0.7011 2.53
95a -6.5574 99a -0.7011 1.26
96a -6.1207 100a -0.5273 87.99

7 singlet∆E (eV): 4.84Osc. strength : 2.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 1.16
94a -6.6959 97a -1.1046 2.29
95a -6.5574 97a -1.1046 89.09
96a -6.1207 98a -0.8920 1.24

8 singlet∆E (eV): 4.93Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1401 100a -0.5273 1.95
95a -6.5574 98a -0.8920 45.89
95a -6.5574 99a -0.7011 45.04

9 singlet∆E (eV): 5.00Osc. strength : 1.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7114 99a -0.7011 2.16
93a -6.7114 100a -0.5273 1.32
94a -6.6959 98a -0.8920 1.74
94a -6.6959 99a -0.7011 1.51
95a -6.5574 98a -0.8920 40.43
95a -6.5574 99a -0.7011 37.19
95a -6.5574 100a -0.5273 2.37
96a -6.1207 100a -0.5273 1.91
96a -6.1207 101a -0.2508 4.07

10 singlet∆E (eV): 5.05Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7114 99a -0.7011 12.99
93a -6.7114 100a -0.5273 2.55
94a -6.6959 99a -0.7011 9.5
94a -6.6959 100a -0.5273 1.76
95a -6.5574 100a -0.5273 5.94
96a -6.1207 101a -0.2508 59.66

11 singlet∆E (eV): 5.07Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7114 98a -0.8920 1.65
93a -6.7114 99a -0.7011 27.64
93a -6.7114 100a -0.5273 1.93
94a -6.6959 99a -0.7011 10.32
94a -6.6959 100a -0.5273 6.66
95a -6.5574 98a -0.8920 3.85
95a -6.5574 99a -0.7011 6.96
95a -6.5574 100a -0.5273 5.16
96a -6.1207 101a -0.2508 30.08

12 singlet∆E (eV): 5.10Osc. strength : 4.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1401 99a -0.7011 2.34
93a -6.7114 100a -0.5273 13.79
94a -6.6959 98a -0.8920 3.14
94a -6.6959 99a -0.7011 29.74
94a -6.6959 100a -0.5273 3.36
95a -6.5574 100a -0.5273 40.38

13 singlet∆E (eV): 5.15Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1401 99a -0.7011 2.11
93a -6.7114 98a -0.8920 2.48
93a -6.7114 99a -0.7011 17.07
93a -6.7114 100a -0.5273 4.18
94a -6.6959 98a -0.8920 1.49
94a -6.6959 99a -0.7011 9.64
94a -6.6959 100a -0.5273 23.05
95a -6.5574 100a -0.5273 31.64

14 singlet∆E (eV): 5.17Osc. strength : 8.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.5574 104a 0.1167 2.22
96a -6.1207 102a -0.1527 89.74
96a -6.1207 103a -0.1019 1.38

15 singlet∆E (eV): 5.21Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 97a -1.1046 72.99
93a -6.7114 97a -1.1046 5.61
93a -6.7114 98a -0.8920 6.22
94a -6.6959 97a -1.1046 6.49
94a -6.6959 98a -0.8920 2.52

16 singlet∆E (eV): 5.22Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.5574 104a 0.1167 1.81
96a -6.1207 102a -0.1527 2.17
96a -6.1207 103a -0.1019 91.11

17 singlet∆E (eV): 5.27Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7114 97a -1.1046 22.66
93a -6.7114 98a -0.8920 13.81
93a -6.7114 100a -0.5273 1.19
94a -6.6959 97a -1.1046 20.58
94a -6.6959 98a -0.8920 36.14
94a -6.6959 99a -0.7011 1.82
94a -6.6959 100a -0.5273 1.39

18 singlet∆E (eV): 5.30Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 97a -1.1046 18.99
92a -7.0238 98a -0.8920 2.2
93a -6.7114 97a -1.1046 11.27
93a -6.7114 98a -0.8920 35.4
94a -6.6959 97a -1.1046 13.35
94a -6.6959 98a -0.8920 13.58

19 singlet∆E (eV): 5.35Osc. strength : 2.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 98a -0.8920 4.11
90a -7.3130 101a -0.2508 3.03
91a -7.1401 97a -1.1046 62.68
92a -7.0238 98a -0.8920 2.54
92a -7.0238 99a -0.7011 5.23
92a -7.0238 100a -0.5273 2.63
92a -7.0238 101a -0.2508 1.45
92a -7.0238 102a -0.1527 2.63
92a -7.0238 103a -0.1019 1.07
95a -6.5574 102a -0.1527 2.43

20 singlet∆E (eV): 5.38Osc. strength : 9.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 98a -0.8920 1.09
90a -7.3130 97a -1.1046 4.19
90a -7.3130 101a -0.2508 3.57
91a -7.1401 97a -1.1046 18.58
91a -7.1401 98a -0.8920 1.31
91a -7.1401 101a -0.2508 1.25
92a -7.0238 98a -0.8920 8.92
92a -7.0238 99a -0.7011 35.51
92a -7.0238 100a -0.5273 5.28
92a -7.0238 101a -0.2508 1.12

21 singlet∆E (eV): 5.40Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 98a -0.8920 3.56
92a -7.0238 99a -0.7011 2.44
95a -6.5574 101a -0.2508 4.46
95a -6.5574 102a -0.1527 14.99
95a -6.5574 103a -0.1019 7.74
96a -6.1207 104a 0.1167 59.51

22 singlet∆E (eV): 5.42Osc. strength : 7.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 97a -1.1046 2.4
90a -7.3130 98a -0.8920 1.18
90a -7.3130 100a -0.5273 1.12
90a -7.3130 101a -0.2508 6.14
90a -7.3130 103a -0.1019 2.15
91a -7.1401 101a -0.2508 2.69
91a -7.1401 103a -0.1019 1.5
92a -7.0238 98a -0.8920 22.83
92a -7.0238 99a -0.7011 13.5
92a -7.0238 100a -0.5273 3.5

23 singlet∆E (eV): 5.48Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 99a -0.7011 2
90a -7.3130 97a -1.1046 7.85
92a -7.0238 98a -0.8920 48.15
92a -7.0238 99a -0.7011 26.98
92a -7.0238 100a -0.5273 3.01
95a -6.5574 101a -0.2508 1.7

24 singlet∆E (eV): 5.51Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 32.16
90a -7.3130 97a -1.1046 16.89
90a -7.3130 98a -0.8920 3.1
91a -7.1401 98a -0.8920 35.26
92a -7.0238 98a -0.8920 1.09

25 singlet∆E (eV): 5.56Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 101a -0.2508 2.72
92a -7.0238 98a -0.8920 2.82
92a -7.0238 99a -0.7011 1.4
92a -7.0238 100a -0.5273 6.84
93a -6.7114 99a -0.7011 5.15
93a -6.7114 100a -0.5273 1.38
94a -6.6959 100a -0.5273 7.96
95a -6.5574 101a -0.2508 61.46
95a -6.5574 102a -0.1527 1.02
95a -6.5574 103a -0.1019 2.34

26 singlet∆E (eV): 5.57Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1401 98a -0.8920 2.51
91a -7.1401 99a -0.7011 1.18
92a -7.0238 100a -0.5273 5.25
92a -7.0238 101a -0.2508 1.58
93a -6.7114 99a -0.7011 22.39
94a -6.6959 99a -0.7011 6.06
94a -6.6959 100a -0.5273 33.62
95a -6.5574 100a -0.5273 2.15
95a -6.5574 101a -0.2508 14.01
95a -6.5574 103a -0.1019 1.6

27 singlet∆E (eV): 5.58Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 8.74
89a -7.4044 98a -0.8920 2.67
90a -7.3130 97a -1.1046 54.3
91a -7.1401 97a -1.1046 5.39
91a -7.1401 98a -0.8920 6.99
92a -7.0238 98a -0.8920 2.85
92a -7.0238 100a -0.5273 1.43
93a -6.7114 100a -0.5273 4.73
94a -6.6959 99a -0.7011 2.58
95a -6.5574 102a -0.1527 1.45

28 singlet∆E (eV): 5.59Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 1.75
90a -7.3130 97a -1.1046 3.95
92a -7.0238 100a -0.5273 10.09
92a -7.0238 101a -0.2508 1.61
92a -7.0238 102a -0.1527 1.07
93a -6.7114 100a -0.5273 46.47
94a -6.6959 99a -0.7011 21.02
95a -6.5574 101a -0.2508 1.49
95a -6.5574 102a -0.1527 1.64
95a -6.5574 103a -0.1019 2.16

29 singlet∆E (eV): 5.64Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 100a -0.5273 1.27
93a -6.7114 104a 0.1167 29.22
94a -6.6959 101a -0.2508 6.88
94a -6.6959 102a -0.1527 23.41
94a -6.6959 103a -0.1019 20.29
94a -6.6959 104a 0.1167 1.12
94a -6.6959 105a 0.2729 2.7
94a -6.6959 107a 0.6520 1.3
95a -6.5574 102a -0.1527 1.95
95a -6.5574 103a -0.1019 2.82

30 singlet∆E (eV): 5.65Osc. strength : 9.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 2.83
91a -7.1401 98a -0.8920 3.03
91a -7.1401 99a -0.7011 1.67
92a -7.0238 100a -0.5273 1.84
93a -6.7114 101a -0.2508 6.18
93a -6.7114 102a -0.1527 21.48
93a -6.7114 103a -0.1019 19.27
93a -6.7114 105a 0.2729 2.25
93a -6.7114 108a 0.7021 1.05
94a -6.6959 100a -0.5273 1.07

31 singlet∆E (eV): 5.66Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 24.01
90a -7.3130 98a -0.8920 3.89
91a -7.1401 98a -0.8920 26.82
91a -7.1401 99a -0.7011 26
92a -7.0238 100a -0.5273 1.39
93a -6.7114 102a -0.1527 1.89
93a -6.7114 103a -0.1019 1.74
94a -6.6959 104a 0.1167 2.54
95a -6.5574 100a -0.5273 1.5

32 singlet∆E (eV): 5.69Osc. strength : 4.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 99a -0.7011 2.24
92a -7.0238 99a -0.7011 3.93
92a -7.0238 100a -0.5273 40.14
93a -6.7114 99a -0.7011 4.18
93a -6.7114 100a -0.5273 15.98
93a -6.7114 103a -0.1019 1.09
94a -6.6959 99a -0.7011 2.28
94a -6.6959 100a -0.5273 13.6
95a -6.5574 102a -0.1527 4.47
95a -6.5574 103a -0.1019 1.64

33 singlet∆E (eV): 5.73Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 14.33
89a -7.4044 100a -0.5273 1.12
91a -7.1401 98a -0.8920 13.84
91a -7.1401 99a -0.7011 41.91
91a -7.1401 100a -0.5273 1.45
92a -7.0238 101a -0.2508 1.62
92a -7.0238 102a -0.1527 1.89
94a -6.6959 100a -0.5273 1.11
95a -6.5574 100a -0.5273 1.56
95a -6.5574 102a -0.1527 6.46

34 singlet∆E (eV): 5.74Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 1.85
89a -7.4044 102a -0.1527 1.94
89a -7.4044 103a -0.1019 1.3
90a -7.3130 98a -0.8920 1.18
90a -7.3130 101a -0.2508 1.13
91a -7.1401 98a -0.8920 2.05
91a -7.1401 99a -0.7011 14.32
92a -7.0238 100a -0.5273 1.44
92a -7.0238 101a -0.2508 1.78
92a -7.0238 102a -0.1527 6.46

35 singlet∆E (eV): 5.77Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 102a -0.1527 1.85
95a -6.5574 102a -0.1527 1.21
95a -6.5574 103a -0.1019 8.11
96a -6.1207 104a 0.1167 1
96a -6.1207 105a 0.2729 45
96a -6.1207 106a 0.3885 34

36 singlet∆E (eV): 5.78Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 3.76
89a -7.4044 98a -0.8920 4.48
90a -7.3130 98a -0.8920 31.03
90a -7.3130 99a -0.7011 5.19
91a -7.1401 97a -1.1046 1.08
91a -7.1401 100a -0.5273 1.19
91a -7.1401 102a -0.1527 1.5
92a -7.0238 100a -0.5273 1.01
95a -6.5574 103a -0.1019 2.21
95a -6.5574 104a 0.1167 5.83

37 singlet∆E (eV): 5.79Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 2.29
89a -7.4044 98a -0.8920 2.14
89a -7.4044 99a -0.7011 1.14
90a -7.3130 98a -0.8920 34.11
90a -7.3130 99a -0.7011 6.19
91a -7.1401 103a -0.1019 1.43
92a -7.0238 100a -0.5273 1.13
95a -6.5574 103a -0.1019 1.23
95a -6.5574 104a 0.1167 7.1
96a -6.1207 105a 0.2729 11.65

38 singlet∆E (eV): 5.81Osc. strength : 6.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 98a -0.8920 5.81
94a -6.6959 103a -0.1019 1.98
95a -6.5574 101a -0.2508 1.12
95a -6.5574 102a -0.1527 11.66
95a -6.5574 103a -0.1019 42.67
96a -6.1207 104a 0.1167 21.16
96a -6.1207 105a 0.2729 3.68
96a -6.1207 106a 0.3885 3.67

39 singlet∆E (eV): 5.83Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 98a -0.8920 68.39
90a -7.3130 97a -1.1046 5.43
90a -7.3130 99a -0.7011 8.38
91a -7.1401 97a -1.1046 2.96
95a -6.5574 98a -0.8920 1.12
95a -6.5574 104a 0.1167 1.24
96a -6.1207 105a 0.2729 2.18
96a -6.1207 106a 0.3885 2.66

40 singlet∆E (eV): 5.87Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 97a -1.1046 1.61
89a -7.4044 98a -0.8920 6.57
89a -7.4044 100a -0.5273 1.25
90a -7.3130 98a -0.8920 11.96
90a -7.3130 99a -0.7011 63.16
90a -7.3130 100a -0.5273 2.17
91a -7.1401 100a -0.5273 4.65
92a -7.0238 100a -0.5273 1.33

41 singlet∆E (eV): 5.90Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1401 100a -0.5273 8.53
91a -7.1401 102a -0.1527 3.41
91a -7.1401 103a -0.1019 2.81
94a -6.6959 104a 0.1167 1.38
95a -6.5574 104a 0.1167 32.09
96a -6.1207 105a 0.2729 10.45
96a -6.1207 106a 0.3885 11.66
96a -6.1207 107a 0.6520 9.64
96a -6.1207 108a 0.7021 5.62
96a -6.1207 110a 0.8402 1.59

42 singlet∆E (eV): 5.92Osc. strength : 6.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 2.29
87a -8.3923 98a -0.8920 1.55
89a -7.4044 98a -0.8920 2.67
90a -7.3130 99a -0.7011 3.87
90a -7.3130 100a -0.5273 5.94
91a -7.1401 100a -0.5273 56.1
93a -6.7114 101a -0.2508 3.75
94a -6.6959 101a -0.2508 4.75
95a -6.5574 99a -0.7011 1.01
95a -6.5574 104a 0.1167 3.31

43 singlet∆E (eV): 5.94Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3109 97a -1.1046 1.13
88a -8.3109 99a -0.7011 1.32
88a -8.3109 100a -0.5273 1.31
89a -7.4044 99a -0.7011 1.2
90a -7.3130 99a -0.7011 1.21
91a -7.1401 99a -0.7011 1.06
91a -7.1401 100a -0.5273 6.48
93a -6.7114 101a -0.2508 12.7
94a -6.6959 101a -0.2508 56.16
94a -6.6959 102a -0.1527 2.53

44 singlet∆E (eV): 5.96Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 98a -0.8920 1.04
88a -8.3109 97a -1.1046 10.5
88a -8.3109 99a -0.7011 17.17
88a -8.3109 100a -0.5273 18.82
89a -7.4044 99a -0.7011 18.84
89a -7.4044 100a -0.5273 1.67
90a -7.3130 98a -0.8920 1.01
92a -7.0238 100a -0.5273 1.25
93a -6.7114 101a -0.2508 15.59

45 singlet∆E (eV): 5.98Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3109 97a -1.1046 1.4
88a -8.3109 99a -0.7011 1.07
88a -8.3109 100a -0.5273 1.15
89a -7.4044 99a -0.7011 6.99
93a -6.7114 101a -0.2508 54.97
93a -6.7114 102a -0.1527 2.47
93a -6.7114 103a -0.1019 1.71
94a -6.6959 101a -0.2508 23.75

46 singlet∆E (eV): 6.00Osc. strength : 8.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 4.03
87a -8.3923 98a -0.8920 2.47
88a -8.3109 97a -1.1046 2.63
88a -8.3109 99a -0.7011 9.44
88a -8.3109 100a -0.5273 11.29
89a -7.4044 99a -0.7011 51.79
89a -7.4044 100a -0.5273 2.16
90a -7.3130 98a -0.8920 1.01
90a -7.3130 100a -0.5273 1.4
93a -6.7114 101a -0.2508 1.06

47 singlet∆E (eV): 6.06Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 99a -0.7011 2.5
89a -7.4044 99a -0.7011 1.38
89a -7.4044 100a -0.5273 6.16
90a -7.3130 100a -0.5273 38.06
91a -7.1401 100a -0.5273 2.14
92a -7.0238 101a -0.2508 10.95
92a -7.0238 102a -0.1527 2.44
93a -6.7114 102a -0.1527 1.22
94a -6.6959 102a -0.1527 12.48
94a -6.6959 103a -0.1019 5.6

48 singlet∆E (eV): 6.07Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 99a -0.7011 1.48
90a -7.3130 100a -0.5273 16.45
94a -6.6959 102a -0.1527 38.21
94a -6.6959 103a -0.1019 34.4

49 singlet∆E (eV): 6.08Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 100a -0.5273 12.45
91a -7.1401 100a -0.5273 1.3
91a -7.1401 104a 0.1167 1.2
92a -7.0238 101a -0.2508 1.75
92a -7.0238 102a -0.1527 4.95
92a -7.0238 103a -0.1019 5.09
92a -7.0238 105a 0.2729 2.17
93a -6.7114 102a -0.1527 3.93
94a -6.6959 103a -0.1019 1.88
95a -6.5574 104a 0.1167 4.91

50 singlet∆E (eV): 6.08Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 97a -1.1046 7.95
86a -8.4113 99a -0.7011 30.69
86a -8.4113 100a -0.5273 9.19
87a -8.3923 97a -1.1046 1.04
87a -8.3923 99a -0.7011 4.08
87a -8.3923 100a -0.5273 1.21
88a -8.3109 97a -1.1046 2.38
88a -8.3109 99a -0.7011 3.35
88a -8.3109 100a -0.5273 1.06
89a -7.4044 100a -0.5273 1.23

51 singlet∆E (eV): 6.09Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 101a -0.2508 1.32
93a -6.7114 102a -0.1527 45.37
93a -6.7114 103a -0.1019 37.49
95a -6.5574 105a 0.2729 1.08
95a -6.5574 106a 0.3885 1.44
96a -6.1207 107a 0.6520 4.37

52 singlet∆E (eV): 6.10Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 97a -1.1046 1.01
86a -8.4113 99a -0.7011 6.15
86a -8.4113 100a -0.5273 1.75
91a -7.1401 104a 0.1167 1.65
92a -7.0238 101a -0.2508 4.88
92a -7.0238 102a -0.1527 6.83
92a -7.0238 103a -0.1019 3.84
92a -7.0238 105a 0.2729 3.26
93a -6.7114 102a -0.1527 1.99
93a -6.7114 103a -0.1019 4

53 singlet∆E (eV): 6.12Osc. strength : 7.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 98a -0.8920 1.34
86a -8.4113 97a -1.1046 1.94
86a -8.4113 99a -0.7011 1.43
86a -8.4113 100a -0.5273 1.31
87a -8.3923 97a -1.1046 3.72
88a -8.3109 99a -0.7011 2.98
88a -8.3109 100a -0.5273 1.07
89a -7.4044 100a -0.5273 62.74
90a -7.3130 99a -0.7011 1.83
90a -7.3130 100a -0.5273 5.31

54 singlet∆E (eV): 6.14Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 100a -0.5273 3.17
89a -7.4044 101a -0.2508 2.68
89a -7.4044 102a -0.1527 1.24
89a -7.4044 103a -0.1019 2.65
90a -7.3130 100a -0.5273 1.03
90a -7.3130 102a -0.1527 3.36
91a -7.1401 101a -0.2508 2.28
91a -7.1401 102a -0.1527 1.78
91a -7.1401 104a 0.1167 3.68
92a -7.0238 101a -0.2508 12.55

55 singlet∆E (eV): 6.18Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3109 97a -1.1046 3.83
88a -8.3109 98a -0.8920 2.64
95a -6.5574 104a 0.1167 13.59
95a -6.5574 105a 0.2729 1.35
95a -6.5574 106a 0.3885 2.76
95a -6.5574 107a 0.6520 2.04
95a -6.5574 111a 0.9357 2.59
96a -6.1207 107a 0.6520 1.87
96a -6.1207 108a 0.7021 28.9
96a -6.1207 109a 0.7806 21.31

56 singlet∆E (eV): 6.20Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3109 97a -1.1046 4.29
88a -8.3109 98a -0.8920 2.3
89a -7.4044 100a -0.5273 1.04
89a -7.4044 101a -0.2508 1.2
89a -7.4044 102a -0.1527 1.4
90a -7.3130 101a -0.2508 1.06
90a -7.3130 102a -0.1527 2.14
90a -7.3130 103a -0.1019 2.56
91a -7.1401 101a -0.2508 7.46
91a -7.1401 102a -0.1527 4.05

57 singlet∆E (eV): 6.21Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 1.23
86a -8.4113 97a -1.1046 1.68
86a -8.4113 98a -0.8920 1.5
88a -8.3109 97a -1.1046 36.33
88a -8.3109 98a -0.8920 24.29
88a -8.3109 99a -0.7011 3.57
88a -8.3109 100a -0.5273 8.37
91a -7.1401 101a -0.2508 1.03
92a -7.0238 101a -0.2508 1.71
92a -7.0238 103a -0.1019 1.81

58 singlet∆E (eV): 6.23Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 97a -1.1046 1.01
91a -7.1401 102a -0.1527 1.64
95a -6.5574 106a 0.3885 6.74
95a -6.5574 107a 0.6520 2.58
95a -6.5574 108a 0.7021 2.17
95a -6.5574 110a 0.8402 1.95
95a -6.5574 111a 0.9357 3.31
95a -6.5574 112a 0.9941 2.29
95a -6.5574 114a 1.2386 1.14
96a -6.1207 107a 0.6520 4.32

59 singlet∆E (eV): 6.24Osc. strength : 6.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.7114 102a -0.1527 3.74
93a -6.7114 103a -0.1019 8.29
93a -6.7114 104a 0.1167 18.36
93a -6.7114 107a 0.6520 2.76
93a -6.7114 109a 0.7806 1.19
93a -6.7114 111a 0.9357 1.06
94a -6.6959 102a -0.1527 8.01
94a -6.6959 103a -0.1019 17.43
94a -6.6959 104a 0.1167 16.83
94a -6.6959 105a 0.2729 1.08

60 singlet∆E (eV): 6.25Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1401 101a -0.2508 1.13
92a -7.0238 102a -0.1527 1.16
92a -7.0238 103a -0.1019 4.57
92a -7.0238 105a 0.2729 2.51
93a -6.7114 102a -0.1527 6.83
93a -6.7114 103a -0.1019 14.27
93a -6.7114 104a 0.1167 14.42
93a -6.7114 106a 0.3885 1.16
93a -6.7114 107a 0.6520 1.56
93a -6.7114 108a 0.7021 4.59

61 singlet∆E (eV): 6.27Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 104a 0.1167 2.93
90a -7.3130 101a -0.2508 1.67
90a -7.3130 105a 0.2729 1.15
91a -7.1401 101a -0.2508 16.83
91a -7.1401 102a -0.1527 14.73
91a -7.1401 103a -0.1019 10.22
91a -7.1401 104a 0.1167 1.18
92a -7.0238 102a -0.1527 2.97
92a -7.0238 103a -0.1019 1.54
94a -6.6959 104a 0.1167 1.84

62 singlet∆E (eV): 6.28Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 97a -1.1046 2.06
88a -8.3109 98a -0.8920 1.37
91a -7.1401 102a -0.1527 3.47
91a -7.1401 103a -0.1019 2.93
95a -6.5574 106a 0.3885 3.45
95a -6.5574 109a 0.7806 1.67
95a -6.5574 111a 0.9357 5.36
96a -6.1207 107a 0.6520 5.43
96a -6.1207 111a 0.9357 3.57
96a -6.1207 112a 0.9941 27.81

63 singlet∆E (eV): 6.31Osc. strength : 7.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 97a -1.1046 44.9
86a -8.4113 98a -0.8920 18.43
86a -8.4113 99a -0.7011 5.88
86a -8.4113 100a -0.5273 3.16
87a -8.3923 97a -1.1046 2.63
87a -8.3923 98a -0.8920 1.51
88a -8.3109 97a -1.1046 2.79
88a -8.3109 98a -0.8920 3.94
95a -6.5574 105a 0.2729 1.14
96a -6.1207 110a 0.8402 1.26

64 singlet∆E (eV): 6.32Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 101a -0.2508 1.99
89a -7.4044 102a -0.1527 5.21
89a -7.4044 103a -0.1019 4.01
90a -7.3130 101a -0.2508 18.63
90a -7.3130 103a -0.1019 1.41
90a -7.3130 104a 0.1167 1.38
91a -7.1401 101a -0.2508 20.13
91a -7.1401 102a -0.1527 2.28
91a -7.1401 103a -0.1019 3.17
91a -7.1401 104a 0.1167 7.78

65 singlet∆E (eV): 6.33Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 101a -0.2508 3.13
91a -7.1401 101a -0.2508 6.42
91a -7.1401 102a -0.1527 3.85
92a -7.0238 102a -0.1527 3.3
92a -7.0238 103a -0.1019 11.88
94a -6.6959 104a 0.1167 1.41
95a -6.5574 105a 0.2729 29.42
95a -6.5574 106a 0.3885 3.72
96a -6.1207 107a 0.6520 4.31
96a -6.1207 108a 0.7021 4.09

66 singlet∆E (eV): 6.34Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 101a -0.2508 4.08
89a -7.4044 102a -0.1527 3.36
89a -7.4044 103a -0.1019 1.62
89a -7.4044 104a 0.1167 1.7
90a -7.3130 101a -0.2508 3.63
90a -7.3130 102a -0.1527 4.63
90a -7.3130 103a -0.1019 3.07
90a -7.3130 104a 0.1167 1.98
91a -7.1401 101a -0.2508 16.61
91a -7.1401 102a -0.1527 6.35

67 singlet∆E (eV): 6.36Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.1401 102a -0.1527 4.16
91a -7.1401 103a -0.1019 2.71
92a -7.0238 102a -0.1527 1.9
92a -7.0238 103a -0.1019 1.38
95a -6.5574 104a 0.1167 1.02
95a -6.5574 105a 0.2729 7.35
96a -6.1207 109a 0.7806 2.36
96a -6.1207 110a 0.8402 2.49
96a -6.1207 112a 0.9941 28.72
96a -6.1207 113a 1.0372 32.98

68 singlet∆E (eV): 6.36Osc. strength : 5.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 97a -1.1046 1.82
90a -7.3130 102a -0.1527 1.39
90a -7.3130 103a -0.1019 2.42
90a -7.3130 105a 0.2729 1.51
91a -7.1401 103a -0.1019 1.69
91a -7.1401 105a 0.2729 2.12
93a -6.7114 107a 0.6520 1.4
94a -6.6959 104a 0.1167 1.6
94a -6.6959 105a 0.2729 1.7
94a -6.6959 106a 0.3885 4.05

69 singlet∆E (eV): 6.38Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 101a -0.2508 3.87
89a -7.4044 102a -0.1527 2.44
89a -7.4044 103a -0.1019 1.88
91a -7.1401 102a -0.1527 3.09
91a -7.1401 103a -0.1019 1.54
91a -7.1401 104a 0.1167 2.61
93a -6.7114 106a 0.3885 2.09
93a -6.7114 107a 0.6520 3.65
93a -6.7114 108a 0.7021 2.65
93a -6.7114 111a 0.9357 1.97

70 singlet∆E (eV): 6.38Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 102a -0.1527 1.11
93a -6.7114 104a 0.1167 9.34
93a -6.7114 105a 0.2729 3.98
93a -6.7114 106a 0.3885 5.3
93a -6.7114 107a 0.6520 2.37
93a -6.7114 109a 0.7806 3.51
93a -6.7114 111a 0.9357 10.46
93a -6.7114 112a 0.9941 2.91
94a -6.6959 103a -0.1019 1.1
94a -6.6959 104a 0.1167 2.98

71 singlet∆E (eV): 6.39Osc. strength : 1.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 97a -1.1046 1.37
89a -7.4044 101a -0.2508 3.07
89a -7.4044 102a -0.1527 1.8
91a -7.1401 104a 0.1167 1.36
92a -7.0238 102a -0.1527 1.52
92a -7.0238 103a -0.1019 1.3
93a -6.7114 104a 0.1167 3.06
93a -6.7114 106a 0.3885 4.35
93a -6.7114 107a 0.6520 1.27
93a -6.7114 108a 0.7021 2.68

72 singlet∆E (eV): 6.41Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 97a -1.1046 2.05
89a -7.4044 102a -0.1527 2.3
89a -7.4044 103a -0.1019 3.11
89a -7.4044 104a 0.1167 1.99
89a -7.4044 105a 0.2729 1.02
90a -7.3130 101a -0.2508 4.91
90a -7.3130 102a -0.1527 22.78
90a -7.3130 103a -0.1019 13.4
90a -7.3130 105a 0.2729 6.05
91a -7.1401 105a 0.2729 7.39

73 singlet∆E (eV): 6.42Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 97a -1.1046 2.25
93a -6.7114 104a 0.1167 1.42
93a -6.7114 105a 0.2729 21.28
93a -6.7114 106a 0.3885 6.97
93a -6.7114 107a 0.6520 2.76
93a -6.7114 108a 0.7021 5.86
93a -6.7114 109a 0.7806 1.08
93a -6.7114 111a 0.9357 3.78
93a -6.7114 112a 0.9941 2.25
94a -6.6959 105a 0.2729 21.95

74 singlet∆E (eV): 6.44Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 97a -1.1046 3.31
89a -7.4044 101a -0.2508 10.62
89a -7.4044 102a -0.1527 3.26
90a -7.3130 102a -0.1527 3.61
90a -7.3130 103a -0.1019 6.02
91a -7.1401 102a -0.1527 22.48
91a -7.1401 103a -0.1019 29.99
92a -7.0238 101a -0.2508 1.41
93a -6.7114 105a 0.2729 1.86
93a -6.7114 106a 0.3885 1.88

75 singlet∆E (eV): 6.44Osc. strength : 9.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 98a -0.8920 2.13
86a -8.4113 97a -1.1046 2.33
87a -8.3923 97a -1.1046 24.7
89a -7.4044 100a -0.5273 2.8
90a -7.3130 103a -0.1019 3.24
91a -7.1401 102a -0.1527 3.51
91a -7.1401 103a -0.1019 5.41
93a -6.7114 105a 0.2729 6.68
93a -6.7114 106a 0.3885 7.89
93a -6.7114 109a 0.7806 1.75

76 singlet∆E (eV): 6.45Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 97a -1.1046 1.68
89a -7.4044 100a -0.5273 1.22
89a -7.4044 101a -0.2508 47.23
89a -7.4044 102a -0.1527 1.7
89a -7.4044 103a -0.1019 4.36
90a -7.3130 101a -0.2508 6.73
90a -7.3130 102a -0.1527 6.91
91a -7.1401 101a -0.2508 1.11
91a -7.1401 102a -0.1527 3.3
91a -7.1401 103a -0.1019 4.1

77 singlet∆E (eV): 6.45Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 98a -0.8920 2.19
86a -8.4113 97a -1.1046 2.25
87a -8.3923 97a -1.1046 24.62
89a -7.4044 100a -0.5273 2.48
89a -7.4044 101a -0.2508 7.6
89a -7.4044 102a -0.1527 1.28
93a -6.7114 105a 0.2729 2.38
93a -6.7114 106a 0.3885 4.88
93a -6.7114 109a 0.7806 2.23
93a -6.7114 112a 0.9941 1.89

78 singlet∆E (eV): 6.51Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 104a 0.1167 2.47
93a -6.7114 104a 0.1167 2.83
93a -6.7114 105a 0.2729 3.22
93a -6.7114 109a 0.7806 2.35
93a -6.7114 111a 0.9357 4.19
94a -6.6959 105a 0.2729 36.11
94a -6.6959 106a 0.3885 30.63
94a -6.6959 108a 0.7021 2.58
94a -6.6959 110a 0.8402 2.76

79 singlet∆E (eV): 6.51Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 104a 0.1167 3.91
92a -7.0238 105a 0.2729 2.9
93a -6.7114 105a 0.2729 28.68
93a -6.7114 106a 0.3885 32.37
93a -6.7114 108a 0.7021 1.07
93a -6.7114 110a 0.8402 3.54
93a -6.7114 114a 1.2386 1.69
94a -6.6959 104a 0.1167 2.8
94a -6.6959 109a 0.7806 2.31
94a -6.6959 111a 0.9357 4.29

80 singlet∆E (eV): 6.53Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 103a -0.1019 1.89
92a -7.0238 104a 0.1167 45.36
92a -7.0238 105a 0.2729 17.58
92a -7.0238 108a 0.7021 1.8
94a -6.6959 105a 0.2729 1.06
95a -6.5574 107a 0.6520 8.45
95a -6.5574 108a 0.7021 4.04
95a -6.5574 109a 0.7806 1.38
96a -6.1207 108a 0.7021 1.22
96a -6.1207 116a 1.3191 1.07

81 singlet∆E (eV): 6.56Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 103a -0.1019 6.64
90a -7.3130 103a -0.1019 5.38
91a -7.1401 103a -0.1019 1.53
91a -7.1401 104a 0.1167 1.12
91a -7.1401 105a 0.2729 1.38
91a -7.1401 106a 0.3885 5.59
92a -7.0238 105a 0.2729 9.13
95a -6.5574 107a 0.6520 12.63
95a -6.5574 108a 0.7021 1.33
95a -6.5574 109a 0.7806 9.37

82 singlet∆E (eV): 6.57Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.0238 102a -0.1527 2.98
92a -7.0238 103a -0.1019 1.31
92a -7.0238 104a 0.1167 26.71
92a -7.0238 105a 0.2729 32.11
92a -7.0238 106a 0.3885 1.09
92a -7.0238 107a 0.6520 1.47
93a -6.7114 105a 0.2729 3.68
93a -6.7114 106a 0.3885 2.37
94a -6.6959 106a 0.3885 1.2
95a -6.5574 107a 0.6520 3.77

83 singlet∆E (eV): 6.57Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 97a -1.1046 1.03
89a -7.4044 102a -0.1527 40.67
89a -7.4044 103a -0.1019 24.53
90a -7.3130 102a -0.1527 5.8
90a -7.3130 103a -0.1019 7.64
92a -7.0238 105a 0.2729 1.82
95a -6.5574 102a -0.1527 2.34
95a -6.5574 103a -0.1019 1.42
95a -6.5574 107a 0.6520 2.94
95a -6.5574 109a 0.7806 1.04

84 singlet∆E (eV): 6.64Osc. strength : 8.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 2.87
87a -8.3923 97a -1.1046 1.23
87a -8.3923 98a -0.8920 1.24
89a -7.4044 103a -0.1019 1.38
91a -7.1401 103a -0.1019 1.07
91a -7.1401 104a 0.1167 1.52
92a -7.0238 104a 0.1167 2.99
92a -7.0238 105a 0.2729 6.05
94a -6.6959 106a 0.3885 1.09
95a -6.5574 107a 0.6520 13.8

85 singlet∆E (eV): 6.65Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 1.04
88a -8.3109 97a -1.1046 1.71
88a -8.3109 98a -0.8920 4.71
89a -7.4044 102a -0.1527 4.38
89a -7.4044 103a -0.1019 5.18
95a -6.5574 107a 0.6520 15.07
95a -6.5574 108a 0.7021 25.43
95a -6.5574 109a 0.7806 11.17
95a -6.5574 112a 0.9941 4.89
95a -6.5574 113a 1.0372 3.42

86 singlet∆E (eV): 6.66Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 97a -1.1046 4.21
86a -8.4113 98a -0.8920 1.08
87a -8.3923 97a -1.1046 2.11
88a -8.3109 97a -1.1046 22.06
88a -8.3109 98a -0.8920 51.85
88a -8.3109 100a -0.5273 5.04
95a -6.5574 108a 0.7021 4.29

87 singlet∆E (eV): 6.70Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 2.87
87a -8.3923 98a -0.8920 2.33
89a -7.4044 103a -0.1019 8.84
90a -7.3130 102a -0.1527 1.16
90a -7.3130 104a 0.1167 2.21
91a -7.1401 104a 0.1167 17.11
91a -7.1401 105a 0.2729 2.21
92a -7.0238 106a 0.3885 9.09
94a -6.6959 106a 0.3885 1.18
95a -6.5574 109a 0.7806 1.1

88 singlet∆E (eV): 6.72Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 102a -0.1527 5.88
89a -7.4044 103a -0.1019 3.95
90a -7.3130 104a 0.1167 3.47
91a -7.1401 103a -0.1019 1.97
91a -7.1401 104a 0.1167 31.97
92a -7.0238 106a 0.3885 6.04
95a -6.5574 107a 0.6520 2.03
95a -6.5574 108a 0.7021 3.59
95a -6.5574 109a 0.7806 1.29
95a -6.5574 110a 0.8402 5.31

89 singlet∆E (eV): 6.73Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 2.68
86a -8.4113 97a -1.1046 2.39
86a -8.4113 98a -0.8920 6.06
86a -8.4113 100a -0.5273 1.04
87a -8.3923 98a -0.8920 5.69
91a -7.1401 106a 0.3885 1
92a -7.0238 104a 0.1167 2.28
92a -7.0238 105a 0.2729 1
92a -7.0238 106a 0.3885 23.15
92a -7.0238 110a 0.8402 1.45

90 singlet∆E (eV): 6.74Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 97a -1.1046 10.77
86a -8.4113 98a -0.8920 31.73
86a -8.4113 100a -0.5273 4.04
87a -8.3923 97a -1.1046 1.17
87a -8.3923 98a -0.8920 10.64
88a -8.3109 100a -0.5273 1.05
92a -7.0238 106a 0.3885 3.14
93a -6.7114 105a 0.2729 1.42
94a -6.6959 107a 0.6520 1.43
95a -6.5574 107a 0.6520 2.08

91 singlet∆E (eV): 6.75Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 98a -0.8920 3.11
90a -7.3130 102a -0.1527 1.56
91a -7.1401 105a 0.2729 1.88
92a -7.0238 106a 0.3885 14.5
95a -6.5574 107a 0.6520 2.49
95a -6.5574 108a 0.7021 5.4
95a -6.5574 109a 0.7806 6.08
95a -6.5574 111a 0.9357 1.06
95a -6.5574 112a 0.9941 4.88
95a -6.5574 113a 1.0372 7.36

92 singlet∆E (eV): 6.76Osc. strength : 4.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 18.31
86a -8.4113 97a -1.1046 4
86a -8.4113 98a -0.8920 16.1
86a -8.4113 100a -0.5273 1.1
87a -8.3923 98a -0.8920 1.82
87a -8.3923 99a -0.7011 3.13
88a -8.3109 97a -1.1046 2.23
89a -7.4044 99a -0.7011 2.98
89a -7.4044 103a -0.1019 1.26
89a -7.4044 104a 0.1167 1.26

93 singlet∆E (eV): 6.78Osc. strength : 2.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 98a -0.8920 1.21
89a -7.4044 102a -0.1527 2.36
89a -7.4044 103a -0.1019 3.87
90a -7.3130 101a -0.2508 7.75
90a -7.3130 102a -0.1527 1.11
90a -7.3130 103a -0.1019 9.68
90a -7.3130 106a 0.3885 6.1
90a -7.3130 110a 0.8402 1.48
90a -7.3130 114a 1.2386 1.2
91a -7.1401 101a -0.2508 1.65

94 singlet∆E (eV): 6.79Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 2.33
87a -8.3923 99a -0.7011 1.07
89a -7.4044 103a -0.1019 2.24
89a -7.4044 104a 0.1167 2.14
90a -7.3130 102a -0.1527 4.18
90a -7.3130 103a -0.1019 4.28
90a -7.3130 104a 0.1167 4.5
90a -7.3130 105a 0.2729 9.82
90a -7.3130 106a 0.3885 1.3
91a -7.1401 104a 0.1167 1.25

95 singlet∆E (eV): 6.79Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 12.69
86a -8.4113 99a -0.7011 1.29
87a -8.3923 98a -0.8920 1.41
87a -8.3923 99a -0.7011 3
90a -7.3130 101a -0.2508 1.04
91a -7.1401 105a 0.2729 6.26
92a -7.0238 105a 0.2729 1.02
92a -7.0238 106a 0.3885 7.86
93a -6.7114 105a 0.2729 2.53
93a -6.7114 106a 0.3885 3.82

96 singlet∆E (eV): 6.79Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 3.29
86a -8.4113 98a -0.8920 1.25
86a -8.4113 99a -0.7011 1.37
87a -8.3923 98a -0.8920 4.41
87a -8.3923 99a -0.7011 6.83
89a -7.4044 105a 0.2729 1.56
90a -7.3130 102a -0.1527 4.27
90a -7.3130 103a -0.1019 3.96
90a -7.3130 104a 0.1167 3.53
90a -7.3130 105a 0.2729 7.03

97 singlet∆E (eV): 6.81Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 4.62
87a -8.3923 98a -0.8920 2.78
89a -7.4044 102a -0.1527 2
89a -7.4044 103a -0.1019 4.55
89a -7.4044 104a 0.1167 1.74
90a -7.3130 104a 0.1167 19.31
90a -7.3130 105a 0.2729 4.54
91a -7.1401 103a -0.1019 1.01
91a -7.1401 105a 0.2729 2.23
91a -7.1401 108a 0.7021 1.13

98 singlet∆E (eV): 6.82Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 8.44
86a -8.4113 98a -0.8920 4.36
86a -8.4113 99a -0.7011 1.79
87a -8.3923 98a -0.8920 16.33
87a -8.3923 99a -0.7011 9.51
89a -7.4044 103a -0.1019 2.03
89a -7.4044 104a 0.1167 1.19
90a -7.3130 104a 0.1167 11.56
90a -7.3130 105a 0.2729 1.52
91a -7.1401 105a 0.2729 1.43

99 singlet∆E (eV): 6.83Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 104a 0.1167 1.19
89a -7.4044 106a 0.3885 1.32
90a -7.3130 104a 0.1167 3.13
92a -7.0238 105a 0.2729 1.28
93a -6.7114 105a 0.2729 3.4
93a -6.7114 107a 0.6520 6.54
93a -6.7114 108a 0.7021 1.91
93a -6.7114 110a 0.8402 1.05
93a -6.7114 115a 1.2712 1.21
94a -6.6959 105a 0.2729 1.12

100 singlet∆E (eV): 6.83Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 103a -0.1019 3.23
89a -7.4044 104a 0.1167 6.2
90a -7.3130 104a 0.1167 13.91
90a -7.3130 105a 0.2729 1.62
91a -7.1401 107a 0.6520 2.27
92a -7.0238 101a -0.2508 1.03
92a -7.0238 105a 0.2729 2.28
94a -6.6959 108a 0.7021 1.1
94a -6.6959 112a 0.9941 1.01
95a -6.5574 105a 0.2729 1.2

101 singlet∆E (eV): 6.84Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 104a 0.1167 1.1
90a -7.3130 104a 0.1167 1.74
91a -7.1401 107a 0.6520 1.45
91a -7.1401 109a 0.7806 1.34
91a -7.1401 111a 0.9357 3.38
93a -6.7114 107a 0.6520 3.05
94a -6.6959 108a 0.7021 4.84
94a -6.6959 109a 0.7806 2.07
94a -6.6959 110a 0.8402 1.95
95a -6.5574 109a 0.7806 2.59

102 singlet∆E (eV): 6.86Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 98a -0.8920 4.54
89a -7.4044 104a 0.1167 22
90a -7.3130 103a -0.1019 1.82
91a -7.1401 102a -0.1527 1.16
91a -7.1401 106a 0.3885 1.34
91a -7.1401 107a 0.6520 1.51
93a -6.7114 105a 0.2729 1.32
93a -6.7114 106a 0.3885 1.19
93a -6.7114 108a 0.7021 9.49
93a -6.7114 109a 0.7806 1.02

103 singlet∆E (eV): 6.86Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 104a 0.1167 2.58
90a -7.3130 104a 0.1167 3.11
91a -7.1401 104a 0.1167 1.33
91a -7.1401 106a 0.3885 2.32
93a -6.7114 104a 0.1167 2.55
93a -6.7114 107a 0.6520 6.58
93a -6.7114 108a 0.7021 1.15
93a -6.7114 109a 0.7806 4.32
93a -6.7114 112a 0.9941 1.59
93a -6.7114 113a 1.0372 2.3

104 singlet∆E (eV): 6.87Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3109 99a -0.7011 4.4
88a -8.3109 100a -0.5273 2.77
90a -7.3130 104a 0.1167 2.34
93a -6.7114 108a 0.7021 8.4
94a -6.6959 107a 0.6520 1.75
94a -6.6959 108a 0.7021 3.89
94a -6.6959 110a 0.8402 2.45
95a -6.5574 110a 0.8402 5.28
95a -6.5574 111a 0.9357 15.05
95a -6.5574 113a 1.0372 8.44

105 singlet∆E (eV): 6.87Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3109 99a -0.7011 2.39
88a -8.3109 100a -0.5273 1.33
89a -7.4044 104a 0.1167 10.06
89a -7.4044 106a 0.3885 2.73
90a -7.3130 106a 0.3885 1.66
91a -7.1401 105a 0.2729 1.59
91a -7.1401 106a 0.3885 15.73
91a -7.1401 109a 0.7806 1.26
93a -6.7114 108a 0.7021 17.15
93a -6.7114 111a 0.9357 1.97

106 singlet∆E (eV): 6.88Osc. strength : 5.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 8.75
86a -8.4113 98a -0.8920 1.28
86a -8.4113 99a -0.7011 5.73
86a -8.4113 100a -0.5273 1.97
87a -8.3923 99a -0.7011 1.09
88a -8.3109 97a -1.1046 1.24
88a -8.3109 98a -0.8920 1.64
88a -8.3109 99a -0.7011 36.13
88a -8.3109 100a -0.5273 24.14
94a -6.6959 108a 0.7021 1.2

107 singlet∆E (eV): 6.88Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 104a 0.1167 12.21
89a -7.4044 107a 0.6520 1.05
90a -7.3130 103a -0.1019 2.64
90a -7.3130 105a 0.2729 6.55
90a -7.3130 106a 0.3885 1.97
91a -7.1401 102a -0.1527 1.05
91a -7.1401 105a 0.2729 8.39
91a -7.1401 106a 0.3885 11.37
91a -7.1401 112a 0.9941 1.14
93a -6.7114 108a 0.7021 2.58

108 singlet∆E (eV): 6.91Osc. strength : 5.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 98a -0.8920 2.75
85a -8.5518 99a -0.7011 1.86
87a -8.3923 99a -0.7011 2.47
89a -7.4044 104a 0.1167 2.37
89a -7.4044 106a 0.3885 2.13
90a -7.3130 105a 0.2729 3.83
90a -7.3130 106a 0.3885 3.93
91a -7.1401 105a 0.2729 1.72
91a -7.1401 106a 0.3885 4.84
93a -6.7114 106a 0.3885 4.59

109 singlet∆E (eV): 6.92Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 98a -0.8920 4.77
87a -8.3923 99a -0.7011 12
88a -8.3109 99a -0.7011 1.76
89a -7.4044 105a 0.2729 5.66
89a -7.4044 106a 0.3885 14.71
90a -7.3130 105a 0.2729 6.17
90a -7.3130 106a 0.3885 1.1
90a -7.3130 107a 0.6520 2.03
91a -7.1401 105a 0.2729 1.45
91a -7.1401 107a 0.6520 5.3

110 singlet∆E (eV): 6.93Osc. strength : 7.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 98a -0.8920 24.13
87a -8.3923 97a -1.1046 3.68
92a -7.0238 106a 0.3885 1.57
92a -7.0238 110a 0.8402 1.37
93a -6.7114 108a 0.7021 1.31
93a -6.7114 109a 0.7806 6.26
94a -6.6959 106a 0.3885 1.27
95a -6.5574 110a 0.8402 10.87
95a -6.5574 111a 0.9357 6.69
95a -6.5574 112a 0.9941 5.23

111 singlet∆E (eV): 6.93Osc. strength : 9.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 98a -0.8920 3.95
85a -8.5518 99a -0.7011 1.5
86a -8.4113 99a -0.7011 1.64
87a -8.3923 98a -0.8920 2.41
87a -8.3923 99a -0.7011 11.62
93a -6.7114 109a 0.7806 12.32
93a -6.7114 110a 0.8402 5.35
93a -6.7114 111a 0.9357 1.43
94a -6.6959 106a 0.3885 3.65
94a -6.6959 109a 0.7806 5.34

112 singlet∆E (eV): 6.94Osc. strength : 3.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 98a -0.8920 1.32
86a -8.4113 98a -0.8920 1.91
86a -8.4113 99a -0.7011 2.08
86a -8.4113 100a -0.5273 1.44
87a -8.3923 98a -0.8920 12.64
87a -8.3923 99a -0.7011 11.37
88a -8.3109 99a -0.7011 1.6
89a -7.4044 105a 0.2729 3.04
89a -7.4044 106a 0.3885 3.84
90a -7.3130 106a 0.3885 2.17

113 singlet∆E (eV): 6.96Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 97a -1.1046 1.38
85a -8.5518 98a -0.8920 41.56
85a -8.5518 99a -0.7011 2.41
87a -8.3923 97a -1.1046 2.51
87a -8.3923 99a -0.7011 1.23
90a -7.3130 105a 0.2729 1.56
91a -7.1401 105a 0.2729 1.18
93a -6.7114 109a 0.7806 3.95
94a -6.6959 106a 0.3885 1.03
94a -6.6959 109a 0.7806 5.02

114 singlet∆E (eV): 6.97Osc. strength : 4.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 99a -0.7011 8.1
86a -8.4113 100a -0.5273 3.26
86a -8.4113 101a -0.2508 5.26
86a -8.4113 103a -0.1019 1.27
87a -8.3923 98a -0.8920 1.98
87a -8.3923 99a -0.7011 7.91
87a -8.3923 100a -0.5273 6.02
89a -7.4044 101a -0.2508 1.34
89a -7.4044 102a -0.1527 2.29
89a -7.4044 104a 0.1167 1.18

115 singlet∆E (eV): 6.99Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 99a -0.7011 5.27
86a -8.4113 100a -0.5273 8.29
87a -8.3923 100a -0.5273 1.23
89a -7.4044 104a 0.1167 7.41
89a -7.4044 105a 0.2729 3.01
89a -7.4044 106a 0.3885 1.07
90a -7.3130 105a 0.2729 18.2
90a -7.3130 106a 0.3885 2.87
91a -7.1401 105a 0.2729 10.98
91a -7.1401 106a 0.3885 12.63

116 singlet∆E (eV): 7.00Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 99a -0.7011 2.05
86a -8.4113 97a -1.1046 1.34
86a -8.4113 98a -0.8920 2.19
86a -8.4113 99a -0.7011 14.3
86a -8.4113 100a -0.5273 41.73
87a -8.3923 99a -0.7011 4.68
87a -8.3923 100a -0.5273 1.34
88a -8.3109 99a -0.7011 1.22
88a -8.3109 100a -0.5273 2.3
89a -7.4044 104a 0.1167 1.22

117 singlet∆E (eV): 7.01Osc. strength : 5.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 105a 0.2729 1.25
91a -7.1401 105a 0.2729 1.26
93a -6.7114 109a 0.7806 4.62
93a -6.7114 112a 0.9941 1.03
93a -6.7114 113a 1.0372 4.33
93a -6.7114 117a 1.5965 1.18
93a -6.7114 118a 1.6385 2.86
94a -6.6959 105a 0.2729 1.67
94a -6.6959 108a 0.7021 3.78
94a -6.6959 109a 0.7806 4.47

118 singlet∆E (eV): 7.02Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 105a 0.2729 1.22
90a -7.3130 106a 0.3885 1.39
91a -7.1401 105a 0.2729 1.54
92a -7.0238 107a 0.6520 4.68
92a -7.0238 108a 0.7021 22.88
92a -7.0238 110a 0.8402 3.62
93a -6.7114 108a 0.7021 3.21
93a -6.7114 110a 0.8402 1.21
93a -6.7114 112a 0.9941 2.67
93a -6.7114 113a 1.0372 26.61

119 singlet∆E (eV): 7.03Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 105a 0.2729 1.12
91a -7.1401 105a 0.2729 2.1
92a -7.0238 104a 0.1167 1.99
92a -7.0238 107a 0.6520 30.3
92a -7.0238 108a 0.7021 8.12
92a -7.0238 109a 0.7806 3.92
92a -7.0238 111a 0.9357 1.35
93a -6.7114 107a 0.6520 1.02
93a -6.7114 108a 0.7021 1.29
93a -6.7114 109a 0.7806 1.83

120 singlet∆E (eV): 7.05Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 98a -0.8920 3.72
85a -8.5518 99a -0.7011 23.37
86a -8.4113 101a -0.2508 1.08
87a -8.3923 100a -0.5273 10.11
89a -7.4044 105a 0.2729 7.47
89a -7.4044 106a 0.3885 3.34
90a -7.3130 101a -0.2508 1.82
90a -7.3130 102a -0.1527 3.68
90a -7.3130 104a 0.1167 1.92
91a -7.1401 108a 0.7021 1.67

121 singlet∆E (eV): 7.06Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 99a -0.7011 2.31
89a -7.4044 105a 0.2729 2
89a -7.4044 106a 0.3885 1.1
93a -6.7114 107a 0.6520 7.09
93a -6.7114 108a 0.7021 8.79
93a -6.7114 110a 0.8402 9.41
93a -6.7114 113a 1.0372 3.11
94a -6.6959 107a 0.6520 4.96
94a -6.6959 108a 0.7021 7.06
94a -6.6959 109a 0.7806 1.64

122 singlet∆E (eV): 7.06Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 105a 0.2729 2.69
89a -7.4044 106a 0.3885 2.8
92a -7.0238 106a 0.3885 1.46
92a -7.0238 107a 0.6520 2.72
92a -7.0238 108a 0.7021 13.94
92a -7.0238 109a 0.7806 5.72
92a -7.0238 110a 0.8402 3.07
92a -7.0238 112a 0.9941 4.6
93a -6.7114 109a 0.7806 1.3
93a -6.7114 110a 0.8402 4.28

123 singlet∆E (eV): 7.08Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 99a -0.7011 28.87
89a -7.4044 105a 0.2729 10.3
90a -7.3130 105a 0.2729 1.1
91a -7.1401 107a 0.6520 1.64
92a -7.0238 108a 0.7021 3.24
92a -7.0238 109a 0.7806 3.41
92a -7.0238 110a 0.8402 1.75
93a -6.7114 109a 0.7806 1.17
93a -6.7114 110a 0.8402 1.16
94a -6.6959 109a 0.7806 1.16

124 singlet∆E (eV): 7.10Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 99a -0.7011 10.87
85a -8.5518 100a -0.5273 1.18
86a -8.4113 100a -0.5273 5.28
87a -8.3923 100a -0.5273 43.51
92a -7.0238 107a 0.6520 2.97
93a -6.7114 107a 0.6520 2.07
93a -6.7114 109a 0.7806 3.78
93a -6.7114 110a 0.8402 4.8
94a -6.6959 107a 0.6520 1.24
94a -6.6959 109a 0.7806 1.47

125 singlet∆E (eV): 7.11Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 99a -0.7011 1.69
86a -8.4113 100a -0.5273 2.59
86a -8.4113 101a -0.2508 1.54
87a -8.3923 100a -0.5273 15.77
89a -7.4044 105a 0.2729 1.09
92a -7.0238 107a 0.6520 11.16
92a -7.0238 108a 0.7021 2.03
92a -7.0238 109a 0.7806 4.44
92a -7.0238 112a 0.9941 3.7
93a -6.7114 107a 0.6520 4.07

126 singlet∆E (eV): 7.12Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 99a -0.7011 5.28
86a -8.4113 101a -0.2508 2.71
87a -8.3923 100a -0.5273 4.79
89a -7.4044 105a 0.2729 11.6
89a -7.4044 106a 0.3885 4.59
90a -7.3130 106a 0.3885 8.3
91a -7.1401 106a 0.3885 1.03
91a -7.1401 108a 0.7021 2.78
95a -6.5574 115a 1.2712 1.29
95a -6.5574 116a 1.3191 3.74

127 singlet∆E (eV): 7.14Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 2.87
86a -8.4113 102a -0.1527 1.76
89a -7.4044 105a 0.2729 2.7
89a -7.4044 106a 0.3885 1.45
90a -7.3130 101a -0.2508 1.01
90a -7.3130 106a 0.3885 8.04
91a -7.1401 106a 0.3885 1.28
92a -7.0238 102a -0.1527 1.28
92a -7.0238 107a 0.6520 5.01
94a -6.6959 113a 1.0372 1.03

128 singlet∆E (eV): 7.15Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 5.42
86a -8.4113 102a -0.1527 3.07
86a -8.4113 103a -0.1019 1.07
89a -7.4044 105a 0.2729 1.39
90a -7.3130 106a 0.3885 25.29
91a -7.1401 106a 0.3885 1.71
92a -7.0238 102a -0.1527 1.42
92a -7.0238 108a 0.7021 1.97
92a -7.0238 109a 0.7806 2.63
92a -7.0238 110a 0.8402 1.23

129 singlet∆E (eV): 7.17Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 2.01
88a -8.3109 101a -0.2508 3.37
89a -7.4044 105a 0.2729 3.12
89a -7.4044 106a 0.3885 7.6
91a -7.1401 108a 0.7021 2.46
92a -7.0238 107a 0.6520 1.01
92a -7.0238 108a 0.7021 5.1
92a -7.0238 109a 0.7806 3.37
92a -7.0238 110a 0.8402 25.88
92a -7.0238 111a 0.9357 3.81

130 singlet∆E (eV): 7.18Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 100a -0.5273 1.4
89a -7.4044 105a 0.2729 1.91
89a -7.4044 106a 0.3885 3.18
92a -7.0238 106a 0.3885 1.64
92a -7.0238 107a 0.6520 9.86
92a -7.0238 108a 0.7021 8.19
92a -7.0238 109a 0.7806 13.72
92a -7.0238 110a 0.8402 7.13
92a -7.0238 111a 0.9357 1.1
95a -6.5574 111a 0.9357 2.41

131 singlet∆E (eV): 7.19Osc. strength : 9.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 1.92
89a -7.4044 105a 0.2729 11.74
89a -7.4044 106a 0.3885 12.17
90a -7.3130 104a 0.1167 1.16
91a -7.1401 107a 0.6520 15.44
92a -7.0238 108a 0.7021 1.72
95a -6.5574 114a 1.2386 1.56
95a -6.5574 115a 1.2712 7.41
95a -6.5574 116a 1.3191 16.18
96a -6.1207 119a 1.7873 8.99

132 singlet∆E (eV): 7.21Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 100a -0.5273 62.97
87a -8.3923 99a -0.7011 2.32
87a -8.3923 100a -0.5273 2.08
88a -8.3109 101a -0.2508 3.96
89a -7.4044 104a 0.1167 1.25
89a -7.4044 106a 0.3885 1.58
90a -7.3130 106a 0.3885 1.31
91a -7.1401 107a 0.6520 3.69
92a -7.0238 110a 0.8402 1.86
95a -6.5574 115a 1.2712 1.25

133 singlet∆E (eV): 7.21Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 100a -0.5273 7.38
89a -7.4044 104a 0.1167 3.28
90a -7.3130 107a 0.6520 2.69
90a -7.3130 108a 0.7021 2.81
91a -7.1401 107a 0.6520 28.31
91a -7.1401 108a 0.7021 4.02
91a -7.1401 109a 0.7806 12.55
92a -7.0238 108a 0.7021 1.47
95a -6.5574 112a 0.9941 3.08
95a -6.5574 115a 1.2712 7.38

134 singlet∆E (eV): 7.22Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 1.99
89a -7.4044 105a 0.2729 1.56
89a -7.4044 106a 0.3885 5.85
89a -7.4044 107a 0.6520 1.17
90a -7.3130 104a 0.1167 3.85
90a -7.3130 107a 0.6520 7.09
90a -7.3130 108a 0.7021 8.43
90a -7.3130 109a 0.7806 1.12
91a -7.1401 104a 0.1167 1.53
91a -7.1401 108a 0.7021 45.24

135 singlet∆E (eV): 7.23Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 100a -0.5273 2.07
86a -8.4113 103a -0.1019 1.11
89a -7.4044 105a 0.2729 1.21
90a -7.3130 107a 0.6520 2.42
91a -7.1401 108a 0.7021 1.78
91a -7.1401 109a 0.7806 1.26
92a -7.0238 107a 0.6520 9.35
92a -7.0238 109a 0.7806 26.53
92a -7.0238 110a 0.8402 26.09
92a -7.0238 112a 0.9941 1.36

136 singlet∆E (eV): 7.25Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 100a -0.5273 3.16
86a -8.4113 101a -0.2508 1.11
88a -8.3109 101a -0.2508 9.5
88a -8.3109 102a -0.1527 3.33
93a -6.7114 108a 0.7021 4.27
93a -6.7114 110a 0.8402 1.44
93a -6.7114 111a 0.9357 9.22
93a -6.7114 112a 0.9941 8.08
94a -6.6959 108a 0.7021 5.38
94a -6.6959 109a 0.7806 1.61

137 singlet∆E (eV): 7.26Osc. strength : 6.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 101a -0.2508 1.03
85a -8.5518 100a -0.5273 4.79
86a -8.4113 101a -0.2508 4.02
88a -8.3109 101a -0.2508 41.07
88a -8.3109 102a -0.1527 4.63
89a -7.4044 106a 0.3885 1.58
90a -7.3130 106a 0.3885 2.59
92a -7.0238 108a 0.7021 1.07
93a -6.7114 111a 0.9357 3.8
93a -6.7114 112a 0.9941 1.8

138 singlet∆E (eV): 7.27Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 107a 0.6520 1.36
89a -7.4044 108a 0.7021 1.1
91a -7.1401 108a 0.7021 1.75
91a -7.1401 110a 0.8402 4.73
91a -7.1401 113a 1.0372 5.45
92a -7.0238 107a 0.6520 2.29
93a -6.7114 112a 0.9941 2.98
94a -6.6959 111a 0.9357 1.73
95a -6.5574 111a 0.9357 1.66
95a -6.5574 114a 1.2386 2.48

139 singlet∆E (eV): 7.28Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 1.91
88a -8.3109 102a -0.1527 1.44
89a -7.4044 107a 0.6520 1.24
89a -7.4044 109a 0.7806 1.2
90a -7.3130 107a 0.6520 2.95
90a -7.3130 109a 0.7806 2.76
91a -7.1401 109a 0.7806 2.55
91a -7.1401 111a 0.9357 4.31
91a -7.1401 112a 0.9941 9.85
92a -7.0238 109a 0.7806 1.22

140 singlet∆E (eV): 7.30Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 4.84
86a -8.4113 102a -0.1527 1.17
87a -8.3923 101a -0.2508 2.21
88a -8.3109 101a -0.2508 1.65
88a -8.3109 102a -0.1527 13.5
90a -7.3130 106a 0.3885 1.64
90a -7.3130 108a 0.7021 1.54
90a -7.3130 109a 0.7806 2.96
90a -7.3130 110a 0.8402 1.96
90a -7.3130 112a 0.9941 1.3

141 singlet∆E (eV): 7.31Osc. strength : 6.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 107a 0.6520 3.41
91a -7.1401 107a 0.6520 2.48
91a -7.1401 109a 0.7806 3.35
91a -7.1401 110a 0.8402 1.73
93a -6.7114 111a 0.9357 3.36
93a -6.7114 112a 0.9941 2.51
94a -6.6959 112a 0.9941 3.09
95a -6.5574 114a 1.2386 2.94
95a -6.5574 115a 1.2712 4.87
96a -6.1207 118a 1.6385 1.63

142 singlet∆E (eV): 7.32Osc. strength : 7.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 2.43
88a -8.3109 102a -0.1527 7.5
89a -7.4044 107a 0.6520 2.81
89a -7.4044 111a 0.9357 1.23
89a -7.4044 113a 1.0372 1.62
90a -7.3130 106a 0.3885 1.67
90a -7.3130 108a 0.7021 1.42
90a -7.3130 109a 0.7806 1.39
91a -7.1401 111a 0.9357 4.55
91a -7.1401 112a 0.9941 8.37

143 singlet∆E (eV): 7.33Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 102a -0.1527 1.21
88a -8.3109 102a -0.1527 1.77
89a -7.4044 105a 0.2729 3.78
89a -7.4044 106a 0.3885 2.43
89a -7.4044 107a 0.6520 2.03
89a -7.4044 108a 0.7021 2.2
90a -7.3130 106a 0.3885 1.82
90a -7.3130 107a 0.6520 2.28
90a -7.3130 108a 0.7021 19.65
91a -7.1401 107a 0.6520 4.74

144 singlet∆E (eV): 7.34Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 7.81
88a -8.3109 102a -0.1527 12.25
89a -7.4044 106a 0.3885 1.88
89a -7.4044 107a 0.6520 1.41
89a -7.4044 110a 0.8402 1.67
89a -7.4044 112a 0.9941 1.62
90a -7.3130 107a 0.6520 4.4
90a -7.3130 108a 0.7021 3.95
90a -7.3130 111a 0.9357 3.14
91a -7.1401 107a 0.6520 1.24

145 singlet∆E (eV): 7.34Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 107a 0.6520 1.09
89a -7.4044 109a 0.7806 1.76
89a -7.4044 111a 0.9357 4.26
90a -7.3130 112a 0.9941 1.51
90a -7.3130 113a 1.0372 1.19
91a -7.1401 109a 0.7806 4.65
91a -7.1401 110a 0.8402 2.16
91a -7.1401 112a 0.9941 7.98
91a -7.1401 113a 1.0372 8.41
93a -6.7114 111a 0.9357 2.99

146 singlet∆E (eV): 7.35Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 1.05
87a -8.3923 102a -0.1527 1.14
88a -8.3109 102a -0.1527 4.24
89a -7.4044 107a 0.6520 3.84
90a -7.3130 108a 0.7021 3.21
90a -7.3130 109a 0.7806 2.44
90a -7.3130 110a 0.8402 3.57
90a -7.3130 112a 0.9941 1.05
91a -7.1401 111a 0.9357 4.18
92a -7.0238 109a 0.7806 1.13

147 singlet∆E (eV): 7.36Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 101a -0.2508 1.24
87a -8.3923 103a -0.1019 1.09
89a -7.4044 106a 0.3885 1.66
89a -7.4044 107a 0.6520 2
90a -7.3130 109a 0.7806 1.98
90a -7.3130 110a 0.8402 2.44
91a -7.1401 109a 0.7806 4.74
91a -7.1401 110a 0.8402 4.67
91a -7.1401 111a 0.9357 3.13
91a -7.1401 113a 1.0372 3.99

148 singlet∆E (eV): 7.37Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 101a -0.2508 3.95
87a -8.3923 102a -0.1527 1.39
87a -8.3923 103a -0.1019 1.53
88a -8.3109 101a -0.2508 1.51
89a -7.4044 107a 0.6520 2.48
90a -7.3130 107a 0.6520 2.95
90a -7.3130 110a 0.8402 2.18
91a -7.1401 106a 0.3885 1.46
91a -7.1401 112a 0.9941 1.81
91a -7.1401 113a 1.0372 2.43

149 singlet∆E (eV): 7.37Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 1.06
86a -8.4113 102a -0.1527 3.46
86a -8.4113 103a -0.1019 2.29
87a -8.3923 101a -0.2508 13.98
87a -8.3923 102a -0.1527 1.46
88a -8.3109 101a -0.2508 4.7
88a -8.3109 102a -0.1527 9.39
89a -7.4044 107a 0.6520 3.71
90a -7.3130 107a 0.6520 3.57
90a -7.3130 108a 0.7021 3.47

150 singlet∆E (eV): 7.38Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 102a -0.1527 7.09
86a -8.4113 103a -0.1019 3.05
87a -8.3923 101a -0.2508 15.5
87a -8.3923 102a -0.1527 4.71
88a -8.3109 103a -0.1019 2.96
89a -7.4044 108a 0.7021 2.7
90a -7.3130 107a 0.6520 1.48
90a -7.3130 108a 0.7021 4.91
90a -7.3130 110a 0.8402 3.91
91a -7.1401 110a 0.8402 6.3

151 singlet∆E (eV): 7.39Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 104a 0.1167 1.94
86a -8.4113 101a -0.2508 13.85
87a -8.3923 101a -0.2508 20.12
87a -8.3923 102a -0.1527 7.24
87a -8.3923 103a -0.1019 2.12
88a -8.3109 101a -0.2508 5.98
88a -8.3109 102a -0.1527 4.4
90a -7.3130 106a 0.3885 1.13
90a -7.3130 108a 0.7021 2.53
91a -7.1401 110a 0.8402 1.41

152 singlet∆E (eV): 7.39Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 102a -0.1527 1.2
88a -8.3109 101a -0.2508 2.54
88a -8.3109 102a -0.1527 1.66
89a -7.4044 105a 0.2729 2.14
89a -7.4044 106a 0.3885 2.41
90a -7.3130 107a 0.6520 9.6
90a -7.3130 109a 0.7806 2.61
90a -7.3130 112a 0.9941 1.74
91a -7.1401 108a 0.7021 2.43
91a -7.1401 109a 0.7806 11.44

153 singlet∆E (eV): 7.40Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 104a 0.1167 1.87
86a -8.4113 101a -0.2508 1.26
86a -8.4113 102a -0.1527 7.36
87a -8.3923 101a -0.2508 2.14
87a -8.3923 102a -0.1527 4.35
87a -8.3923 103a -0.1019 2.84
88a -8.3109 102a -0.1527 1.4
88a -8.3109 103a -0.1019 3.63
89a -7.4044 107a 0.6520 1.6
89a -7.4044 109a 0.7806 2.98

154 singlet∆E (eV): 7.42Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 101a -0.2508 6.67
86a -8.4113 102a -0.1527 5.5
87a -8.3923 103a -0.1019 3.14
88a -8.3109 101a -0.2508 6.75
88a -8.3109 102a -0.1527 11.44
88a -8.3109 103a -0.1019 1.76
89a -7.4044 108a 0.7021 1.86
90a -7.3130 107a 0.6520 1.5
90a -7.3130 112a 0.9941 1.27
90a -7.3130 114a 1.2386 1.09

155 singlet∆E (eV): 7.42Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 102a -0.1527 2.44
87a -8.3923 103a -0.1019 2.4
88a -8.3109 101a -0.2508 1.02
89a -7.4044 107a 0.6520 1.83
89a -7.4044 108a 0.7021 1.31
90a -7.3130 107a 0.6520 4.04
90a -7.3130 110a 0.8402 2.2
90a -7.3130 112a 0.9941 1.28
91a -7.1401 108a 0.7021 1.92
91a -7.1401 109a 0.7806 5.2

156 singlet∆E (eV): 7.43Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 103a -0.1019 2.25
87a -8.3923 101a -0.2508 7.22
87a -8.3923 102a -0.1527 12.35
87a -8.3923 103a -0.1019 4.69
88a -8.3109 103a -0.1019 2.65
89a -7.4044 108a 0.7021 1.2
90a -7.3130 107a 0.6520 1.43
91a -7.1401 109a 0.7806 1.33
91a -7.1401 110a 0.8402 2.54
91a -7.1401 113a 1.0372 2.21

157 singlet∆E (eV): 7.43Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 102a -0.1527 1.51
89a -7.4044 107a 0.6520 1.31
89a -7.4044 116a 1.3191 1.06
90a -7.3130 108a 0.7021 10.9
90a -7.3130 110a 0.8402 2.06
90a -7.3130 112a 0.9941 2.77
90a -7.3130 113a 1.0372 1.15
91a -7.1401 108a 0.7021 1.3
91a -7.1401 112a 0.9941 1.33
91a -7.1401 113a 1.0372 6.69

158 singlet∆E (eV): 7.45Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 102a -0.1527 3.25
87a -8.3923 101a -0.2508 3.02
88a -8.3109 103a -0.1019 14.46
89a -7.4044 107a 0.6520 9.27
89a -7.4044 108a 0.7021 4.61
89a -7.4044 112a 0.9941 2.41
89a -7.4044 113a 1.0372 1.31
89a -7.4044 114a 1.2386 1.54
90a -7.3130 106a 0.3885 1.19
90a -7.3130 109a 0.7806 1.24

159 singlet∆E (eV): 7.45Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 101a -0.2508 1.16
84a -9.4372 103a -0.1019 1.02
85a -8.5518 101a -0.2508 1.62
85a -8.5518 102a -0.1527 1.04
85a -8.5518 104a 0.1167 1.03
86a -8.4113 101a -0.2508 1.65
86a -8.4113 102a -0.1527 1.56
86a -8.4113 103a -0.1019 4.15
87a -8.3923 101a -0.2508 11.81
87a -8.3923 102a -0.1527 9.09

160 singlet∆E (eV): 7.46Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 102a -0.1527 3.57
87a -8.3923 102a -0.1527 3.62
87a -8.3923 103a -0.1019 2.61
89a -7.4044 107a 0.6520 10.23
89a -7.4044 110a 0.8402 1.2
90a -7.3130 107a 0.6520 2.87
90a -7.3130 108a 0.7021 1.45
90a -7.3130 109a 0.7806 2.13
90a -7.3130 111a 0.9357 2.03
90a -7.3130 112a 0.9941 1.32

161 singlet∆E (eV): 7.47Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 102a -0.1527 2.15
89a -7.4044 107a 0.6520 1.54
89a -7.4044 108a 0.7021 22.95
89a -7.4044 109a 0.7806 9.05
89a -7.4044 110a 0.8402 4.21
89a -7.4044 112a 0.9941 8.31
90a -7.3130 108a 0.7021 1.24
90a -7.3130 109a 0.7806 6.67
90a -7.3130 116a 1.3191 1.28
91a -7.1401 107a 0.6520 1.34

162 singlet∆E (eV): 7.48Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 102a -0.1527 1.27
86a -8.4113 101a -0.2508 5.21
86a -8.4113 102a -0.1527 19.47
86a -8.4113 103a -0.1019 8.53
86a -8.4113 104a 0.1167 1
86a -8.4113 106a 0.3885 1.22
87a -8.3923 102a -0.1527 3.27
87a -8.3923 103a -0.1019 4.79
87a -8.3923 104a 0.1167 3.15
88a -8.3109 103a -0.1019 6.02

163 singlet∆E (eV): 7.49Osc. strength : 8.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 101a -0.2508 4.11
85a -8.5518 101a -0.2508 15.81
85a -8.5518 102a -0.1527 12.14
85a -8.5518 103a -0.1019 6.78
86a -8.4113 104a 0.1167 1.97
87a -8.3923 102a -0.1527 1.27
87a -8.3923 103a -0.1019 2.17
87a -8.3923 104a 0.1167 9.22
88a -8.3109 103a -0.1019 1.09
89a -7.4044 106a 0.3885 1.86

164 singlet∆E (eV): 7.50Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 101a -0.2508 1.2
85a -8.5518 101a -0.2508 5.02
85a -8.5518 102a -0.1527 3.08
85a -8.5518 103a -0.1019 1.55
87a -8.3923 104a 0.1167 1.94
88a -8.3109 103a -0.1019 4.72
89a -7.4044 109a 0.7806 1.57
90a -7.3130 110a 0.8402 2.7
91a -7.1401 113a 1.0372 1.25
93a -6.7114 112a 0.9941 2.97

165 singlet∆E (eV): 7.50Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 101a -0.2508 1.15
89a -7.4044 107a 0.6520 4.52
89a -7.4044 108a 0.7021 4.6
89a -7.4044 109a 0.7806 4.63
90a -7.3130 110a 0.8402 3.66
90a -7.3130 111a 0.9357 1.9
90a -7.3130 112a 0.9941 2.06
91a -7.1401 111a 0.9357 4.14
91a -7.1401 112a 0.9941 3.64
92a -7.0238 109a 0.7806 1.02

166 singlet∆E (eV): 7.51Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.4113 102a -0.1527 1.11
86a -8.4113 103a -0.1019 15.74
87a -8.3923 103a -0.1019 2.18
88a -8.3109 102a -0.1527 1.06
88a -8.3109 103a -0.1019 2.56
89a -7.4044 107a 0.6520 1.15
89a -7.4044 109a 0.7806 1.48
89a -7.4044 110a 0.8402 1.34
90a -7.3130 107a 0.6520 1.59
90a -7.3130 109a 0.7806 5.36

167 singlet∆E (eV): 7.51Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 1.84
84a -9.4372 101a -0.2508 8.8
84a -9.4372 103a -0.1019 1.29
85a -8.5518 101a -0.2508 1.92
86a -8.4113 103a -0.1019 7.55
87a -8.3923 101a -0.2508 1.62
87a -8.3923 102a -0.1527 2.5
88a -8.3109 103a -0.1019 1.91
90a -7.3130 107a 0.6520 1.73
90a -7.3130 109a 0.7806 5.98

168 singlet∆E (eV): 7.52Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 101a -0.2508 2.68
86a -8.4113 103a -0.1019 1.01
87a -8.3923 102a -0.1527 1.08
89a -7.4044 109a 0.7806 2.52
92a -7.0238 111a 0.9357 6.65
92a -7.0238 113a 1.0372 1.3
93a -6.7114 114a 1.2386 2.19
93a -6.7114 115a 1.2712 9.91
93a -6.7114 116a 1.3191 17.39
94a -6.6959 114a 1.2386 5.81

169 singlet∆E (eV): 7.52Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 1.26
84a -9.4372 101a -0.2508 5.79
85a -8.5518 102a -0.1527 2.99
85a -8.5518 103a -0.1019 2.2
86a -8.4113 103a -0.1019 4.31
87a -8.3923 101a -0.2508 1.11
87a -8.3923 104a 0.1167 1.37
88a -8.3109 103a -0.1019 1.54
89a -7.4044 109a 0.7806 1.23
90a -7.3130 107a 0.6520 10.09

170 singlet∆E (eV): 7.52Osc. strength : 5.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 101a -0.2508 3
86a -8.4113 103a -0.1019 6.67
87a -8.3923 102a -0.1527 3
87a -8.3923 103a -0.1019 1.98
89a -7.4044 108a 0.7021 5.34
89a -7.4044 109a 0.7806 4.49
89a -7.4044 110a 0.8402 1.72
89a -7.4044 113a 1.0372 1.37
90a -7.3130 107a 0.6520 1.17
90a -7.3130 109a 0.7806 3.19

171 singlet∆E (eV): 7.53Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 1.2
84a -9.4372 101a -0.2508 7.2
85a -8.5518 101a -0.2508 2.61
86a -8.4113 102a -0.1527 1.44
87a -8.3923 102a -0.1527 2.46
87a -8.3923 103a -0.1019 8.13
89a -7.4044 107a 0.6520 1.42
89a -7.4044 109a 0.7806 3.26
89a -7.4044 111a 0.9357 1.26
90a -7.3130 107a 0.6520 2.38

172 singlet∆E (eV): 7.54Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 3.88
84a -9.4372 100a -0.5273 2.19
84a -9.4372 101a -0.2508 16.25
84a -9.4372 103a -0.1019 1.27
85a -8.5518 102a -0.1527 4.63
85a -8.5518 103a -0.1019 2.6
86a -8.4113 102a -0.1527 2.17
86a -8.4113 103a -0.1019 10.32
87a -8.3923 104a 0.1167 2.35
88a -8.3109 101a -0.2508 1.17

173 singlet∆E (eV): 7.55Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 101a -0.2508 1.65
85a -8.5518 103a -0.1019 1.64
86a -8.4113 102a -0.1527 1.2
87a -8.3923 102a -0.1527 13.93
87a -8.3923 103a -0.1019 27.22
89a -7.4044 107a 0.6520 1.43
89a -7.4044 113a 1.0372 1.72
92a -7.0238 113a 1.0372 1.32
95a -6.5574 117a 1.5965 1.78
95a -6.5574 118a 1.6385 1.77

174 singlet∆E (eV): 7.56Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 101a -0.2508 1.14
86a -8.4113 103a -0.1019 3.22
87a -8.3923 102a -0.1527 3.23
87a -8.3923 103a -0.1019 3.68
88a -8.3109 103a -0.1019 3.24
89a -7.4044 107a 0.6520 8.68
89a -7.4044 108a 0.7021 5.47
90a -7.3130 109a 0.7806 6.95
91a -7.1401 109a 0.7806 1.56
91a -7.1401 110a 0.8402 2.41

175 singlet∆E (eV): 7.57Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 101a -0.2508 1.28
85a -8.5518 102a -0.1527 1.81
89a -7.4044 107a 0.6520 10.41
89a -7.4044 108a 0.7021 3.82
89a -7.4044 109a 0.7806 4.8
89a -7.4044 110a 0.8402 5.12
89a -7.4044 113a 1.0372 3.43
90a -7.3130 110a 0.8402 7.91
90a -7.3130 111a 0.9357 2.38
90a -7.3130 113a 1.0372 1.46

176 singlet∆E (eV): 7.58Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 4.73
84a -9.4372 101a -0.2508 1.88
84a -9.4372 103a -0.1019 1.15
85a -8.5518 101a -0.2508 15.28
85a -8.5518 102a -0.1527 3.06
85a -8.5518 103a -0.1019 2.21
88a -8.3109 103a -0.1019 1.76
89a -7.4044 109a 0.7806 1.35
89a -7.4044 113a 1.0372 3.11
90a -7.3130 107a 0.6520 1.29

177 singlet∆E (eV): 7.59Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 4.5
84a -9.4372 103a -0.1019 1.13
85a -8.5518 101a -0.2508 25.83
85a -8.5518 102a -0.1527 4.4
86a -8.4113 101a -0.2508 1.92
89a -7.4044 109a 0.7806 1.2
89a -7.4044 110a 0.8402 1.39
91a -7.1401 113a 1.0372 1.49
92a -7.0238 112a 0.9941 1.9
92a -7.0238 114a 1.2386 19.12

178 singlet∆E (eV): 7.59Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 1.6
85a -8.5518 101a -0.2508 7.85
85a -8.5518 102a -0.1527 1.27
85a -8.5518 103a -0.1019 1.13
89a -7.4044 108a 0.7021 1.15
89a -7.4044 109a 0.7806 2.69
89a -7.4044 110a 0.8402 1.27
91a -7.1401 113a 1.0372 2.54
92a -7.0238 112a 0.9941 2.23
92a -7.0238 115a 1.2712 1.82

179 singlet∆E (eV): 7.61Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 1.22
89a -7.4044 109a 0.7806 1.08
89a -7.4044 113a 1.0372 3.09
91a -7.1401 111a 0.9357 1.37
91a -7.1401 113a 1.0372 1.73
92a -7.0238 114a 1.2386 2.14
93a -6.7114 117a 1.5965 2.79
93a -6.7114 118a 1.6385 9.75
94a -6.6959 113a 1.0372 2.84
94a -6.6959 114a 1.2386 1.13

180 singlet∆E (eV): 7.61Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 21.87
84a -9.4372 99a -0.7011 1.44
84a -9.4372 100a -0.5273 8.2
84a -9.4372 101a -0.2508 8.9
84a -9.4372 102a -0.1527 22.51
84a -9.4372 103a -0.1019 9.29
85a -8.5518 101a -0.2508 5.22
85a -8.5518 103a -0.1019 2.9
87a -8.3923 102a -0.1527 1.14
88a -8.3109 102a -0.1527 1.12

181 singlet∆E (eV): 7.62Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 101a -0.2508 1.63
89a -7.4044 113a 1.0372 2.05
90a -7.3130 112a 0.9941 1.16
92a -7.0238 112a 0.9941 2.61
92a -7.0238 115a 1.2712 45.71
92a -7.0238 116a 1.3191 2.05
93a -6.7114 117a 1.5965 1.24
95a -6.5574 117a 1.5965 3.23
95a -6.5574 118a 1.6385 1.11
96a -6.1207 121a 2.0469 7.16

182 singlet∆E (eV): 7.63Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 101a -0.2508 2.23
87a -8.3923 103a -0.1019 1.2
89a -7.4044 109a 0.7806 1.86
91a -7.1401 110a 0.8402 1.11
91a -7.1401 115a 1.2712 1.03
92a -7.0238 115a 1.2712 2.53
92a -7.0238 118a 1.6385 1.08
94a -6.6959 118a 1.6385 2.3
95a -6.5574 117a 1.5965 32.84
95a -6.5574 118a 1.6385 26.34

183 singlet∆E (eV): 7.65Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 107a 0.6520 1.1
89a -7.4044 108a 0.7021 3.03
89a -7.4044 109a 0.7806 7.57
89a -7.4044 112a 0.9941 1.07
89a -7.4044 113a 1.0372 12.61
90a -7.3130 108a 0.7021 1.35
90a -7.3130 109a 0.7806 1.7
90a -7.3130 110a 0.8402 1.69
90a -7.3130 113a 1.0372 7.49
91a -7.1401 111a 0.9357 3.2

184 singlet∆E (eV): 7.66Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 109a 0.7806 3.82
89a -7.4044 112a 0.9941 2.14
89a -7.4044 113a 1.0372 11.26
90a -7.3130 108a 0.7021 1.01
90a -7.3130 113a 1.0372 4.56
95a -6.5574 119a 1.7873 12.14
96a -6.1207 121a 2.0469 2.15
96a -6.1207 122a 2.0762 2.74
96a -6.1207 123a 2.2022 1.54
96a -6.1207 124a 2.2415 31

185 singlet∆E (eV): 7.67Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.3923 103a -0.1019 1.12
89a -7.4044 107a 0.6520 1.62
89a -7.4044 109a 0.7806 5.68
89a -7.4044 110a 0.8402 31.54
89a -7.4044 113a 1.0372 3.01
90a -7.3130 108a 0.7021 1.47
90a -7.3130 110a 0.8402 11.69
90a -7.3130 112a 0.9941 2.37
90a -7.3130 113a 1.0372 1.3
91a -7.1401 107a 0.6520 1.19

186 singlet∆E (eV): 7.68Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.5518 102a -0.1527 7.24
85a -8.5518 103a -0.1019 10.9
86a -8.4113 102a -0.1527 1.03
89a -7.4044 110a 0.8402 11.36
89a -7.4044 111a 0.9357 2.4
90a -7.3130 111a 0.9357 7.45
90a -7.3130 112a 0.9941 5.04
90a -7.3130 113a 1.0372 1.46
91a -7.1401 108a 0.7021 2.68
91a -7.1401 111a 0.9357 3

187 singlet∆E (eV): 7.69Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 110a 0.8402 3.31
90a -7.3130 111a 0.9357 2.15
90a -7.3130 113a 1.0372 2.19
91a -7.1401 113a 1.0372 1.15
92a -7.0238 115a 1.2712 2.65
93a -6.7114 113a 1.0372 2.6
93a -6.7114 114a 1.2386 1.62
93a -6.7114 115a 1.2712 2.04
93a -6.7114 117a 1.5965 13.41
93a -6.7114 118a 1.6385 4.95

188 singlet∆E (eV): 7.70Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.5825 97a -1.1046 9.29
83a -9.5825 98a -0.8920 1.31
83a -9.5825 100a -0.5273 6.62
83a -9.5825 101a -0.2508 33.75
83a -9.5825 102a -0.1527 3.54
84a -9.4372 97a -1.1046 17.95
84a -9.4372 99a -0.7011 1.28
84a -9.4372 102a -0.1527 3.88
84a -9.4372 103a -0.1019 3.07
85a -8.5518 102a -0.1527 1.82

189 singlet∆E (eV): 7.70Osc. strength : 9.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.5825 97a -1.1046 1.28
83a -9.5825 101a -0.2508 3.11
85a -8.5518 103a -0.1019 1.62
89a -7.4044 110a 0.8402 1.27
89a -7.4044 113a 1.0372 1.64
90a -7.3130 109a 0.7806 1.05
92a -7.0238 116a 1.3191 1.02
93a -6.7114 117a 1.5965 2.29
93a -6.7114 120a 1.9076 1.51
94a -6.6959 117a 1.5965 1.43

190 singlet∆E (eV): 7.72Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.5825 100a -0.5273 1.86
83a -9.5825 101a -0.2508 7.52
83a -9.5825 102a -0.1527 1.38
84a -9.4372 97a -1.1046 1.28
85a -8.5518 102a -0.1527 28.1
85a -8.5518 103a -0.1019 29
89a -7.4044 110a 0.8402 2.1
90a -7.3130 111a 0.9357 2.83
90a -7.3130 112a 0.9941 1.7
91a -7.1401 111a 0.9357 3.02

191 singlet∆E (eV): 7.72Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.5825 97a -1.1046 2.79
83a -9.5825 102a -0.1527 1.26
84a -9.4372 97a -1.1046 2.98
88a -8.3109 104a 0.1167 2.54
89a -7.4044 109a 0.7806 2.25
89a -7.4044 113a 1.0372 2.56
90a -7.3130 112a 0.9941 1.05
90a -7.3130 113a 1.0372 1.21
91a -7.1401 113a 1.0372 1.69
92a -7.0238 112a 0.9941 4.23

192 singlet∆E (eV): 7.72Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.5825 97a -1.1046 31.74
83a -9.5825 102a -0.1527 4.96
83a -9.5825 103a -0.1019 5.28
84a -9.4372 97a -1.1046 7.2
84a -9.4372 98a -0.8920 2.22
84a -9.4372 99a -0.7011 1.01
84a -9.4372 102a -0.1527 1.58
84a -9.4372 103a -0.1019 1.36
89a -7.4044 109a 0.7806 1.19
90a -7.3130 109a 0.7806 2.11

193 singlet∆E (eV): 7.73Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.5825 97a -1.1046 17.24
83a -9.5825 102a -0.1527 2.41
83a -9.5825 103a -0.1019 2.36
84a -9.4372 97a -1.1046 3.07
89a -7.4044 108a 0.7021 2.03
89a -7.4044 112a 0.9941 1.53
89a -7.4044 113a 1.0372 1.32
90a -7.3130 108a 0.7021 2.43
90a -7.3130 109a 0.7806 4.48
90a -7.3130 112a 0.9941 6.15

194 singlet∆E (eV): 7.74Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.5825 97a -1.1046 3.34
83a -9.5825 100a -0.5273 1.86
83a -9.5825 101a -0.2508 3.58
83a -9.5825 102a -0.1527 2.62
84a -9.4372 97a -1.1046 4.57
84a -9.4372 98a -0.8920 1.73
84a -9.4372 102a -0.1527 3.57
84a -9.4372 103a -0.1019 4.02
85a -8.5518 102a -0.1527 3.25
85a -8.5518 103a -0.1019 3.17

195 singlet∆E (eV): 7.75Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4372 97a -1.1046 1.08
88a -8.3109 104a 0.1167 4.28
92a -7.0238 116a 1.3191 1.68
93a -6.7114 112a 0.9941 1.52
93a -6.7114 115a 1.2712 4.45
93a -6.7114 117a 1.5965 7.67
93a -6.7114 118a 1.6385 1.25
93a -6.7114 119a 1.7873 2.66
93a -6.7114 120a 1.9076 6.09
93a -6.7114 124a 2.2415 1.32

196 singlet∆E (eV): 7.75Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.5825 97a -1.1046 2.93
83a -9.5825 100a -0.5273 4.13
83a -9.5825 101a -0.2508 9.33
83a -9.5825 102a -0.1527 7.08
83a -9.5825 103a -0.1019 1.42
84a -9.4372 97a -1.1046 7.23
84a -9.4372 98a -0.8920 4.52
84a -9.4372 99a -0.7011 1.72
84a -9.4372 101a -0.2508 2.27
84a -9.4372 102a -0.1527 4.11

197 singlet∆E (eV): 7.77Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4044 109a 0.7806 3.86
89a -7.4044 112a 0.9941 6.24
89a -7.4044 113a 1.0372 3.03
90a -7.3130 109a 0.7806 3.19
90a -7.3130 111a 0.9357 22.53
90a -7.3130 112a 0.9941 3.39
90a -7.3130 113a 1.0372 8.88
90a -7.3130 116a 1.3191 1.24
91a -7.1401 111a 0.9357 10.15
91a -7.1401 112a 0.9941 1.24

198 singlet∆E (eV): 7.79Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.3130 111a 0.9357 1.71
90a -7.3130 113a 1.0372 5.65
91a -7.1401 114a 1.2386 1.69
92a -7.0238 114a 1.2386 3.55
92a -7.0238 115a 1.2712 3.28
92a -7.0238 116a 1.3191 10.66
94a -6.6959 117a 1.5965 1.71
95a -6.5574 118a 1.6385 2.34
95a -6.5574 119a 1.7873 8.73
95a -6.5574 120a 1.9076 9.2

199 singlet∆E (eV): 7.80Osc. strength : 2.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3109 102a -0.1527 1.53
88a -8.3109 103a -0.1019 1.1
88a -8.3109 104a 0.1167 74.4
88a -8.3109 106a 0.3885 1.26
88a -8.3109 107a 0.6520 1.38
93a -6.7114 117a 1.5965 1.3
94a -6.6959 117a 1.5965 2.08
95a -6.5574 120a 1.9076 1.75
96a -6.1207 126a 2.3419 1.83

200 singlet∆E (eV): 7.81Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.3109 104a 0.1167 1.05
89a -7.4044 109a 0.7806 1.45
89a -7.4044 112a 0.9941 2.8
89a -7.4044 113a 1.0372 1.96
90a -7.3130 112a 0.9941 5.41
90a -7.3130 113a 1.0372 11.31
90a -7.3130 114a 1.2386 1.26
91a -7.1401 112a 0.9941 1.22
91a -7.1401 114a 1.2386 8.45
91a -7.1401 115a 1.2712 2.01

Final results

Total Energy -1854.22049622 Eh
Final Single Point Energy -1854.12627789
CPCM Dielectric -0.07196637 Eh
Nuclear Repulsion 2508.75836463 Eh

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