GENERAL INFO

Title: /Principal_dataset/3h 3h-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328747
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H12Cl2N6O2S2
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 1.667788
S2 C20 1.667956
Cl3 C11 1.731072
N4 H30 1.023014
N4 C23 1.327334
N4 H29 1.008023
N5 C17 1.331851
N5 H32 1.008612
N5 H31 1.017137
O6 C26 1.235683
O7 C16 1.236760
C8 C15 1.512755
C8 H35 1.096182
C8 C12 1.518624
C8 C25 1.507127
C9 H36 1.082689
C9 C11 1.381874
C9 C10 1.384292
C10 H37 1.081402
C10 C12 1.390543
C11 C13 1.382206
C12 C14 1.395857
C13 H38 1.082017
C13 C14 1.384819
C14 Cl39 1.733365
C15 C16 1.412926
C15 C17 1.384089
C16 N18 1.396119
C17 N19 1.369504
N18 H34 1.011533
N18 C20 1.343144
N19 H28 1.012029
N19 C20 1.351365
N21 C23 1.372001
N21 H27 1.012441
N21 C22 1.351188
C22 N24 1.344409
C23 C25 1.384735
N24 C26 1.395089
N24 H33 1.011707
C25 C26 1.417944

Solvation input

CPCM Dielectric -0.06043555Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2773.14776463 Eh
Nuclear Repulsion 3184.85926652 Eh
Electronic Energy -5958.00703115 Eh
One Electron Energy -10146.71267530 Eh
Two Electron Energy 4188.70564415 Eh
Potential Energy -5537.98686464 Eh
Kinetic Energy 2764.83910001 Eh
Virial Ratio 2.00300512

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.97799 2.65135 -0.32664
y -12.60823 11.85867 -0.74956
z -8.85123 8.37243 -0.47880
μ [Debye] 2.40839

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 -101.912747 0.00 0 0.0000
1 singlet -101.761478 4.12 33200 301.212 1.25E-02 3.40E-01 8.92E-02 2.08E-02 3.52E-01
2 singlet -101.761110 4.13 33280 300.481 4.07E-03 1.90E-01 6.26E-02 8.98E-03 2.00E-01
3 singlet -101.758267 4.20 33904 294.950 4.40E-01 -2.02 -4.15E-01 -9.78E-02 2.06
4 singlet -101.749317 4.45 35869 278.799 9.58E-02 3.00E-01 -5.93E-01 -6.61E-01 9.38E-01
5 singlet -101.744702 4.57 36881 271.142 7.99E-03 1.71E-01 6.00E-02 -1.95E-01 2.67E-01
6 singlet -101.742006 4.65 37473 266.860 3.13E-02 -1.91E-01 3.18E-01 3.69E-01 5.24E-01
7 singlet -101.738235 4.75 38301 261.093 3.04E-02 -1.06E-01 5.00E-01 -1.89E-02 5.11E-01
8 singlet -101.737426 4.77 38478 259.888 1.17E-01 4.99E-01 7.22E-01 -4.78E-01 1.00
9 singlet -101.735860 4.81 38822 257.588 2.91E-01 -4.47E-01 1.15 9.70E-01 1.57
10 singlet -101.732058 4.92 39657 252.168 1.70E-01 1.04 8.70E-02 5.58E-01 1.18
11 singlet -101.727324 5.05 40696 245.730 3.94E-03 -3.75E-02 3.88E-02 -1.70E-01 1.78E-01
12 singlet -101.726386 5.07 40901 244.493 3.49E-02 4.92E-01 1.28E-01 -1.48E-01 5.30E-01
13 singlet -101.725757 5.09 41039 243.671 2.75E-02 3.34E-01 3.19E-01 -8.27E-02 4.70E-01
14 singlet -101.725084 5.11 41187 242.797 6.10E-03 -1.14E-01 -1.64E-01 9.29E-02 2.20E-01
15 singlet -101.724647 5.12 41283 242.232 1.15E-02 -2.62E-01 -6.50E-02 -1.37E-01 3.03E-01
16 singlet -101.723308 5.15 41577 240.520 8.96E-03 2.39E-01 9.37E-02 -6.76E-02 2.66E-01
17 singlet -101.722438 5.18 41768 239.421 4.99E-04 4.99E-02 2.63E-02 2.73E-02 6.27E-02
18 singlet -101.721809 5.20 41906 238.632 1.13E-02 2.56E-01 1.51E-01 1.54E-02 2.98E-01
19 singlet -101.720144 5.24 42271 236.569 3.04E-02 4.64E-01 -9.89E-02 -1.06E-01 4.86E-01
20 singlet -101.719757 5.25 42356 236.094 2.23E-02 -3.76E-01 -1.35E-01 1.16E-01 4.16E-01
21 singlet -101.718694 5.28 42590 234.802 6.38E-02 4.36E-01 4.93E-01 2.43E-01 7.02E-01
22 singlet -101.717119 5.32 42935 232.911 6.27E-02 6.74E-01 3.26E-02 -1.56E-01 6.93E-01
23 singlet -101.716042 5.35 43172 231.636 2.26E-01 -1.22 -4.75E-01 -9.13E-02 1.31
24 singlet -101.713983 5.41 43624 229.236 4.95E-02 1.29E-01 4.35E-01 4.09E-01 6.11E-01
25 singlet -101.712478 5.45 43954 227.514 7.81E-02 2.03E-01 -3.84E-01 -6.29E-01 7.64E-01
26 singlet -101.711728 5.47 44118 226.665 1.70E-02 1.31E-01 -2.93E-01 -1.54E-01 3.56E-01
27 singlet -101.711512 5.48 44166 226.422 9.72E-03 5.69E-02 2.54E-01 -6.83E-02 2.69E-01
28 singlet -101.710391 5.51 44412 225.167 2.74E-03 9.56E-02 -6.94E-02 8.00E-02 1.42E-01
29 singlet -101.708523 5.56 44822 223.108 4.43E-03 -6.86E-02 1.54E-01 6.27E-02 1.80E-01
30 singlet -101.707333 5.59 45083 221.816 2.82E-02 3.49E-02 1.86E-01 -4.12E-01 4.54E-01
31 singlet -101.706965 5.60 45164 221.419 1.83E-03 -1.55E-02 -7.15E-02 -8.93E-02 1.15E-01
32 singlet -101.706684 5.61 45226 221.116 7.37E-02 -7.49E-02 5.74E-01 -4.48E-01 7.32E-01
33 singlet -101.706176 5.62 45337 220.573 6.43E-03 1.57E-01 1.09E-01 -9.99E-02 2.16E-01
34 singlet -101.705758 5.63 45429 220.128 6.75E-03 1.39E-01 1.62E-01 -5.61E-02 2.21E-01
35 singlet -101.705103 5.65 45572 219.433 7.27E-03 -6.39E-02 1.51E-01 -1.60E-01 2.29E-01
36 singlet -101.703933 5.68 45829 218.203 4.79E-03 -4.17E-02 -9.32E-03 -1.80E-01 1.85E-01
37 singlet -101.703457 5.69 45934 217.708 1.18E-02 -1.75E-01 2.18E-01 7.87E-02 2.91E-01
38 singlet -101.703239 5.70 45982 217.481 1.29E-02 1.82E-01 2.08E-01 -1.25E-01 3.04E-01
39 singlet -101.702576 5.72 46127 216.794 3.08E-02 -3.22E-01 -2.19E-01 -2.61E-01 4.69E-01
40 singlet -101.702328 5.73 46181 216.539 3.32E-02 -3.50E-01 -3.36E-01 -1.16E-02 4.86E-01
41 singlet -101.701717 5.74 46316 215.912 9.68E-03 2.13E-01 1.00E-01 -1.13E-01 2.62E-01
42 singlet -101.700352 5.78 46615 214.525 5.12E-02 1.31E-01 5.01E-01 3.05E-01 6.01E-01
43 singlet -101.699614 5.80 46777 213.782 8.83E-04 2.44E-02 -5.41E-02 -5.18E-02 7.88E-02
44 singlet -101.699324 5.81 46841 213.491 3.60E-02 4.03E-01 -2.21E-01 -2.04E-01 5.03E-01
45 singlet -101.697931 5.85 47146 212.107 2.92E-03 -2.78E-02 -1.39E-01 -5.29E-03 1.42E-01
46 singlet -101.697707 5.85 47196 211.886 7.33E-03 3.83E-02 -3.53E-02 -2.20E-01 2.26E-01
47 singlet -101.696924 5.87 47368 211.117 4.20E-02 2.31E-01 1.83E-01 4.53E-01 5.40E-01
48 singlet -101.695134 5.92 47760 209.381 5.05E-03 1.68E-01 6.19E-02 5.24E-02 1.86E-01
49 singlet -101.694769 5.93 47841 209.030 1.26E-01 -4.03E-01 7.42E-01 -3.99E-01 9.34E-01
50 singlet -101.694207 5.95 47964 208.493 2.68E-02 -1.15E-02 3.21E-01 -2.84E-01 4.29E-01
51 singlet -101.693534 5.97 48112 207.852 2.05E-03 6.80E-02 6.51E-02 -7.19E-02 1.18E-01
52 singlet -101.692508 5.99 48337 206.884 1.20E-02 2.41E-01 -1.39E-01 6.32E-02 2.86E-01
53 singlet -101.692154 6.00 48414 206.552 8.54E-03 -1.42E-01 -7.04E-02 -1.80E-01 2.41E-01
54 singlet -101.692030 6.01 48442 206.436 2.61E-02 -5.31E-02 -4.16E-01 3.56E-02 4.21E-01
55 singlet -101.691561 6.02 48545 205.998 1.71E-02 9.05E-02 3.16E-01 8.88E-02 3.41E-01
56 singlet -101.690464 6.05 48785 204.982 1.04E-02 1.82E-01 1.46E-01 -1.24E-01 2.65E-01
57 singlet -101.689693 6.07 48954 204.274 2.51E-02 2.10E-01 -3.51E-01 2.66E-02 4.11E-01
58 singlet -101.689206 6.08 49061 203.829 1.16E-03 2.45E-02 -1.67E-02 8.33E-02 8.85E-02
59 singlet -101.689032 6.09 49100 203.670 8.93E-03 -3.46E-02 3.10E-02 2.40E-01 2.44E-01
60 singlet -101.688086 6.11 49307 202.812 5.82E-03 -1.53E-01 6.90E-02 1.02E-01 1.97E-01
61 singlet -101.687461 6.13 49444 202.249 1.68E-02 -4.97E-02 2.04E-01 -2.60E-01 3.34E-01
62 singlet -101.686952 6.14 49556 201.793 4.41E-03 1.36E-01 -3.15E-02 9.86E-02 1.71E-01
63 singlet -101.686113 6.17 49740 201.046 3.22E-03 3.06E-02 -5.56E-02 -1.31E-01 1.46E-01
64 singlet -101.685587 6.18 49856 200.581 3.24E-02 -7.03E-02 -2.97E-01 -3.47E-01 4.63E-01
65 singlet -101.685319 6.19 49914 200.345 1.99E-02 -2.90E-01 -7.43E-02 -2.03E-01 3.62E-01
66 singlet -101.685097 6.19 49963 200.149 1.41E-02 1.78E-02 -2.64E-01 1.50E-01 3.04E-01
67 singlet -101.684796 6.20 50029 199.885 2.59E-03 7.53E-02 8.97E-02 5.74E-02 1.30E-01
68 singlet -101.683657 6.23 50279 198.891 5.82E-03 -1.24E-01 9.13E-02 1.20E-01 1.95E-01
69 singlet -101.683433 6.24 50329 198.696 4.20E-02 -2.18E-01 4.76E-01 -1.39E-03 5.24E-01
70 singlet -101.683377 6.24 50341 198.648 6.01E-03 8.17E-02 -4.44E-02 -1.75E-01 1.98E-01
71 singlet -101.682910 6.25 50443 198.244 1.78E-02 1.90E-01 9.34E-02 2.67E-01 3.41E-01
72 singlet -101.682095 6.28 50622 197.544 1.66E-02 2.11E-01 -1.56E-01 -1.96E-01 3.28E-01
73 singlet -101.681703 6.29 50708 197.209 1.09E-02 -1.83E-01 1.58E-01 -1.11E-01 2.66E-01
74 singlet -101.680890 6.31 50887 196.517 6.07E-03 1.58E-03 8.20E-02 1.80E-01 1.98E-01
75 singlet -101.680620 6.32 50946 196.289 3.83E-03 -6.46E-02 9.83E-02 -1.04E-01 1.57E-01
76 singlet -101.680017 6.33 51078 195.780 2.20E-03 -1.07E-01 6.99E-05 -5.20E-02 1.19E-01
77 singlet -101.679149 6.36 51269 195.053 1.09E-02 6.78E-02 2.49E-01 -6.25E-02 2.65E-01
78 singlet -101.679041 6.36 51292 194.962 3.08E-02 3.85E-01 -2.22E-01 -1.87E-02 4.44E-01
79 singlet -101.678570 6.37 51396 194.571 2.02E-01 -6.75E-01 8.94E-01 1.96E-01 1.13
80 singlet -101.677741 6.39 51578 193.884 8.77E-03 -8.58E-02 1.87E-01 -1.16E-01 2.36E-01
81 singlet -101.677447 6.40 51642 193.642 1.19E-02 2.34E-02 2.68E-01 5.94E-02 2.76E-01
82 singlet -101.676888 6.42 51765 193.183 9.73E-02 4.10E-01 5.26E-01 4.16E-01 7.86E-01
83 singlet -101.676551 6.43 51839 192.907 7.69E-02 5.16E-02 6.51E-01 2.47E-01 6.99E-01
84 singlet -101.675884 6.45 51985 192.364 2.54E-02 -3.39E-01 2.13E-01 4.47E-03 4.01E-01
85 singlet -101.675420 6.46 52087 191.988 6.53E-02 4.99E-01 -3.90E-01 1.05E-01 6.42E-01
86 singlet -101.675380 6.46 52096 191.955 2.90E-01 8.15E-01 -1.08 2.14E-02 1.35
87 singlet -101.674990 6.47 52182 191.641 3.90E-03 -3.52E-02 7.93E-02 1.30E-01 1.56E-01
88 singlet -101.674146 6.49 52367 190.963 7.72E-02 -4.45E-01 5.28E-01 8.87E-02 6.96E-01
89 singlet -101.673587 6.51 52489 190.517 6.03E-02 -4.75E-01 3.89E-01 -1.81E-02 6.15E-01
90 singlet -101.672522 6.54 52723 189.672 1.37E-02 1.84E-01 1.83E-01 1.36E-01 2.93E-01
91 singlet -101.672326 6.54 52766 189.517 1.46E-01 7.34E-02 -7.65E-01 -5.68E-01 9.56E-01
92 singlet -101.671943 6.55 52850 189.216 4.94E-03 1.20E-01 -1.27E-01 2.78E-03 1.75E-01
93 singlet -101.671249 6.57 53002 188.672 9.52E-03 4.39E-02 -1.90E-02 -2.38E-01 2.43E-01
94 singlet -101.669936 6.61 53291 187.652 2.15E-03 -8.07E-02 -4.87E-02 -6.64E-02 1.15E-01
95 singlet -101.669119 6.63 53470 187.023 6.54E-02 1.02E-01 2.67E-01 -5.66E-01 6.34E-01
96 singlet -101.668396 6.65 53629 186.469 1.33E-01 4.27E-02 -7.78E-01 4.60E-01 9.05E-01
97 singlet -101.668211 6.65 53669 186.328 1.09E-02 -7.99E-03 1.46E-01 -2.13E-01 2.59E-01
98 singlet -101.668033 6.66 53708 186.192 2.45E-01 -1.03 -6.52E-01 3.33E-02 1.22
99 singlet -101.667756 6.67 53769 185.982 2.23E-02 -2.60E-01 -2.60E-01 3.81E-02 3.69E-01
100 singlet -101.667104 6.68 53912 185.489 1.36E-01 1.31E-02 -6.35E-01 6.55E-01 9.12E-01
101 singlet -101.666278 6.71 54093 184.867 1.29E-02 -2.71E-02 2.28E-02 2.78E-01 2.80E-01
102 singlet -101.665897 6.72 54177 184.582 9.87E-03 -8.34E-02 1.12E-02 2.30E-01 2.44E-01
103 singlet -101.665338 6.73 54300 184.164 1.31E-02 -1.38E-01 2.12E-01 1.25E-01 2.82E-01
104 singlet -101.664998 6.74 54375 183.911 7.72E-02 1.34E-02 2.36E-02 -6.83E-01 6.84E-01
105 singlet -101.664834 6.75 54410 183.790 5.21E-02 1.02E-01 4.53E-01 -3.15E-01 5.61E-01
106 singlet -101.664337 6.76 54519 183.423 1.07E-02 -2.35E-01 9.49E-02 2.41E-02 2.55E-01
107 singlet -101.664115 6.77 54568 183.259 1.22E-02 2.52E-01 -9.41E-02 3.32E-02 2.71E-01
108 singlet -101.663956 6.77 54603 183.142 1.86E-02 -1.23E-02 -3.28E-01 6.66E-02 3.34E-01
109 singlet -101.663768 6.77 54644 183.003 4.88E-03 -1.52E-01 -8.29E-03 7.77E-02 1.71E-01
110 singlet -101.663219 6.79 54765 182.601 1.35E-01 4.64E-02 -8.46E-01 3.08E-01 9.02E-01
111 singlet -101.662936 6.80 54827 182.394 2.71E-01 -9.40E-02 1.13 -5.78E-01 1.27
112 singlet -101.662564 6.81 54909 182.123 2.99E-02 1.08E-01 -3.76E-01 1.60E-01 4.23E-01
113 singlet -101.662392 6.81 54946 181.997 3.16E-02 -2.40E-02 4.04E-01 -1.58E-01 4.35E-01
114 singlet -101.662014 6.82 55029 181.723 3.21E-02 -2.38E-01 3.43E-01 -1.33E-01 4.38E-01
115 singlet -101.661676 6.83 55104 181.478 2.31E-02 -1.30E-02 -2.68E-01 2.56E-01 3.71E-01
116 singlet -101.661507 6.84 55141 181.357 1.61E-02 5.32E-03 -7.32E-02 3.01E-01 3.10E-01
117 singlet -101.661320 6.84 55182 181.221 2.45E-02 1.14E-01 -3.31E-01 1.51E-01 3.82E-01
118 singlet -101.660853 6.85 55284 180.886 3.67E-02 -1.32E-01 3.77E-01 -2.42E-01 4.67E-01
119 singlet -101.660474 6.86 55367 180.613 1.71E-02 -2.14E-01 1.63E-01 -1.70E-01 3.19E-01
120 singlet -101.660220 6.87 55423 180.432 2.06E-02 2.72E-01 1.57E-01 -1.54E-01 3.50E-01
121 singlet -101.659997 6.88 55472 180.273 1.23E-02 2.66E-01 3.54E-02 -2.84E-02 2.70E-01
122 singlet -101.659710 6.89 55535 180.068 2.66E-02 3.43E-01 1.96E-01 -3.92E-02 3.97E-01
123 singlet -101.659308 6.90 55623 179.783 2.23E-02 -1.20E-01 -1.77E-01 2.93E-01 3.63E-01
124 singlet -101.659030 6.90 55684 179.586 1.77E-02 2.59E-01 1.50E-01 1.22E-01 3.23E-01
125 singlet -101.658278 6.92 55849 179.055 5.40E-02 1.97E-01 -3.53E-01 3.92E-01 5.64E-01
126 singlet -101.658220 6.93 55862 179.015 1.82E-02 -2.78E-01 1.55E-01 -7.58E-02 3.27E-01
127 singlet -101.657914 6.93 55929 178.799 2.06E-02 -4.79E-03 -3.42E-01 6.75E-02 3.48E-01
128 singlet -101.657649 6.94 55987 178.614 2.16E-02 -1.63E-01 3.16E-01 -9.37E-03 3.56E-01
129 singlet -101.657252 6.95 56075 178.336 3.93E-03 1.30E-01 2.86E-02 -7.26E-02 1.52E-01
130 singlet -101.656954 6.96 56140 178.128 3.15E-02 -5.32E-02 3.68E-01 -2.14E-01 4.29E-01
131 singlet -101.656850 6.96 56163 178.056 8.90E-03 1.51E-01 -1.70E-01 -9.46E-03 2.28E-01
132 singlet -101.656159 6.98 56314 177.576 1.04E-02 -1.58E-01 1.82E-01 5.17E-02 2.47E-01
133 singlet -101.656040 6.99 56340 177.494 8.90E-02 5.44E-01 -4.46E-01 1.55E-01 7.21E-01
134 singlet -101.655629 7.00 56431 177.210 1.39E-01 4.61E-01 -4.37E-01 6.39E-01 9.01E-01
135 singlet -101.655016 7.01 56565 176.789 3.98E-03 7.68E-02 -1.31E-01 -9.57E-03 1.52E-01
136 singlet -101.654740 7.02 56626 176.600 8.86E-04 3.07E-02 -6.21E-02 -1.85E-02 7.18E-02
137 singlet -101.654272 7.03 56729 176.280 1.49E-02 1.38E-01 -1.85E-01 1.82E-01 2.95E-01
138 singlet -101.653707 7.05 56852 175.896 9.96E-03 5.07E-02 3.42E-02 -2.32E-01 2.40E-01
139 singlet -101.653486 7.05 56901 175.746 3.91E-02 -3.62E-01 9.56E-02 2.92E-01 4.75E-01
140 singlet -101.653017 7.07 57004 175.428 2.49E-02 -2.44E-01 2.88E-01 3.76E-02 3.79E-01
141 singlet -101.652905 7.07 57029 175.353 3.89E-02 -4.01E-02 6.16E-02 4.68E-01 4.74E-01
142 singlet -101.652329 7.09 57155 174.965 2.04E-02 -1.22E-01 -3.12E-01 7.14E-02 3.43E-01
143 singlet -101.652033 7.09 57220 174.766 6.43E-03 -7.73E-02 -1.54E-01 8.47E-02 1.92E-01
144 singlet -101.651858 7.10 57258 174.649 4.33E-02 2.41E-01 4.28E-01 8.87E-02 4.99E-01
145 singlet -101.651319 7.11 57377 174.289 1.66E-02 1.70E-01 -2.55E-01 3.15E-02 3.08E-01
146 singlet -101.651256 7.12 57391 174.247 1.15E-02 -1.30E-01 -1.44E-01 1.68E-01 2.57E-01
147 singlet -101.650444 7.14 57569 173.707 2.59E-02 2.04E-01 2.05E-01 -2.54E-01 3.85E-01
148 singlet -101.650156 7.15 57632 173.517 3.19E-03 -1.04E-01 8.45E-02 -1.45E-02 1.34E-01
149 singlet -101.649383 7.17 57802 173.008 1.79E-02 -8.77E-03 -2.75E-01 -1.61E-01 3.19E-01
150 singlet -101.648982 7.18 57890 172.744 4.30E-02 4.43E-01 1.69E-01 1.39E-01 4.94E-01
151 singlet -101.648685 7.19 57955 172.550 4.03E-02 4.65E-01 1.02E-01 3.92E-02 4.78E-01
152 singlet -101.648077 7.20 58088 172.154 6.52E-03 -1.39E-01 2.50E-02 -1.29E-01 1.92E-01
153 singlet -101.647734 7.21 58163 171.931 1.07E-02 -8.07E-02 -1.15E-01 2.01E-01 2.46E-01
154 singlet -101.647633 7.21 58186 171.865 5.52E-03 4.57E-02 1.61E-01 -5.47E-02 1.76E-01
155 singlet -101.647418 7.22 58233 171.726 7.00E-03 -3.23E-02 -1.89E-01 -5.17E-02 1.98E-01
156 singlet -101.647008 7.23 58323 171.461 9.20E-03 -8.68E-02 9.35E-02 1.88E-01 2.27E-01
157 singlet -101.646672 7.24 58397 171.244 1.30E-02 -2.15E-01 1.62E-01 2.93E-02 2.71E-01
158 singlet -101.646444 7.25 58447 171.098 2.58E-03 1.04E-01 4.10E-02 4.43E-02 1.20E-01
159 singlet -101.645975 7.26 58550 170.797 1.09E-02 -1.91E-01 1.52E-01 3.94E-02 2.48E-01
160 singlet -101.645785 7.26 58591 170.676 9.69E-03 1.08E-01 -3.14E-02 2.04E-01 2.33E-01
161 singlet -101.645530 7.27 58647 170.513 7.32E-03 1.59E-01 5.77E-02 1.11E-01 2.02E-01
162 singlet -101.645408 7.27 58674 170.435 5.92E-03 -1.73E-01 2.79E-02 -4.79E-02 1.82E-01
163 singlet -101.645178 7.28 58724 170.289 2.53E-03 4.53E-03 -6.10E-02 1.02E-01 1.19E-01
164 singlet -101.645059 7.28 58751 170.213 1.09E-02 -1.34E-01 -1.18E-01 1.71E-01 2.47E-01
165 singlet -101.644858 7.29 58795 170.085 1.96E-02 4.81E-02 3.06E-01 -1.18E-01 3.32E-01
166 singlet -101.644573 7.30 58857 169.904 8.99E-03 -5.29E-02 -6.97E-02 2.06E-01 2.24E-01
167 singlet -101.644207 7.31 58938 169.673 7.88E-03 -1.49E-02 2.42E-02 -2.07E-01 2.09E-01
168 singlet -101.643858 7.32 59014 169.453 6.53E-04 3.28E-02 3.84E-02 3.29E-02 6.04E-02
169 singlet -101.643751 7.32 59038 169.385 5.84E-03 7.43E-02 2.69E-02 -1.62E-01 1.80E-01
170 singlet -101.643397 7.33 59115 169.163 4.77E-03 -2.46E-03 1.72E-02 -1.62E-01 1.63E-01
171 singlet -101.643149 7.34 59170 169.007 1.92E-02 2.31E-01 -2.79E-03 2.31E-01 3.27E-01
172 singlet -101.642729 7.35 59262 168.744 1.29E-02 1.99E-01 1.28E-01 -1.24E-01 2.67E-01
173 singlet -101.642230 7.36 59371 168.433 1.91E-03 6.85E-02 -6.83E-02 3.56E-02 1.03E-01
174 singlet -101.641905 7.37 59443 168.231 1.12E-02 1.20E-01 2.15E-01 4.28E-02 2.5E-01
175 singlet -101.641681 7.38 59492 168.092 2.95E-03 -6.32E-02 8.66E-02 6.96E-02 1.27E-01
176 singlet -101.641211 7.39 59595 167.801 1.69E-03 -2.92E-02 4.82E-02 -7.85E-02 9.67E-02
177 singlet -101.640986 7.39 59645 167.662 8.34E-03 6.97E-02 -1.72E-01 1.07E-01 2.14E-01
178 singlet -101.640032 7.42 59854 167.075 5.20E-03 -1.58E-01 2.03E-02 5.45E-02 1.69E-01
179 singlet -101.639843 7.43 59895 166.960 6.80E-03 -9.64E-02 -1.62E-02 -1.66E-01 1.93E-01
180 singlet -101.639684 7.43 59930 166.863 4.85E-04 2.00E-02 4.55E-02 1.38E-02 5.16E-02
181 singlet -101.639500 7.44 59971 166.750 4.39E-04 2.20E-02 -4.96E-03 4.35E-02 4.90E-02
182 singlet -101.639145 7.44 60048 166.534 1.21E-02 9.95E-02 2.30E-01 -5.83E-02 2.57E-01
183 singlet -101.639024 7.45 60075 166.460 1.31E-03 7.42E-02 -1.26E-02 3.92E-02 8.49E-02
184 singlet -101.638832 7.45 60117 166.343 1.04E-02 -6.59E-02 2.25E-01 -4.44E-02 2.39E-01
185 singlet -101.638601 7.46 60168 166.203 1.44E-03 7.45E-02 9.70E-03 4.75E-02 8.89E-02
186 singlet -101.638410 7.46 60210 166.088 1.02E-03 3.33E-02 -3.17E-02 5.90E-02 7.48E-02
187 singlet -101.638018 7.48 60296 165.850 2.99E-03 -3.35E-02 4.87E-02 1.13E-01 1.27E-01
188 singlet -101.637675 7.48 60371 165.644 3.27E-03 -1.17E-01 -4.12E-02 -4.93E-02 1.33E-01
189 singlet -101.637583 7.49 60391 165.588 5.12E-03 -2.21E-02 -9.54E-02 1.35E-01 1.67E-01
190 singlet -101.636803 7.51 60563 165.120 8.40E-03 9.55E-02 -4.21E-02 -1.86E-01 2.13E-01
191 singlet -101.636626 7.51 60601 165.014 4.77E-03 4.02E-02 -1.40E-01 -6.72E-02 1.61E-01
192 singlet -101.636620 7.51 60603 165.011 9.53E-03 2.12E-01 8.10E-02 -1.28E-02 2.27E-01
193 singlet -101.636276 7.52 60678 164.805 2.92E-03 -1.44E-03 -1.14E-01 5.18E-02 1.25E-01
194 singlet -101.635975 7.53 60744 164.627 2.61E-03 9.98E-02 1.03E-02 6.39E-02 1.18E-01
195 singlet -101.635720 7.54 60800 164.475 2.74E-03 7.76E-02 7.01E-02 6.24E-02 1.21E-01
196 singlet -101.635237 7.55 60906 164.188 7.60E-03 -2.03E-02 5.53E-02 -1.94E-01 2.02E-01
197 singlet -101.635112 7.55 60934 164.114 2.80E-02 2.65E-01 2.34E-01 1.62E-01 3.89E-01
198 singlet -101.634443 7.57 61081 163.720 7.17E-03 -1.87E-01 3.90E-02 4.53E-02 1.96E-01
199 singlet -101.634198 7.58 61134 163.576 1.62E-03 -8.60E-02 -5.40E-04 3.63E-02 9.34E-02
200 singlet -101.633820 7.59 61217 163.354 1.66E-02 -1.62E-01 -2.48E-01 3.60E-02 2.99E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.6947 113a -1.1008 42.01
109a -6.6947 114a -0.9139 33.37
109a -6.6947 116a -0.6204 3.03
110a -6.6699 113a -1.1008 9.68
110a -6.6699 114a -0.9139 3.89
111a -6.5609 113a -1.1008 1.12
112a -6.0613 113a -1.1008 3.95

2 singlet∆E (eV): 4.13Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.6947 113a -1.1008 9.87
109a -6.6947 114a -0.9139 3.02
110a -6.6699 113a -1.1008 46.17
110a -6.6699 114a -0.9139 25.74
110a -6.6699 116a -0.6204 6.84
111a -6.5609 113a -1.1008 1.45
112a -6.0613 113a -1.1008 1.2

3 singlet∆E (eV): 4.20Osc. strength : 4.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.6947 113a -1.1008 2.88
112a -6.0613 113a -1.1008 91.55

4 singlet∆E (eV): 4.45Osc. strength : 9.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -6.0613 114a -0.9139 84.31
112a -6.0613 115a -0.7097 1.25
112a -6.0613 116a -0.6204 10.06

5 singlet∆E (eV): 4.57Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -6.0613 115a -0.7097 93.86

6 singlet∆E (eV): 4.65Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -6.0613 114a -0.9139 10.29
112a -6.0613 115a -0.7097 1.03
112a -6.0613 116a -0.6204 75.5
112a -6.0613 117a -0.5083 5.03
112a -6.0613 118a -0.4789 2.33

7 singlet∆E (eV): 4.75Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -6.0613 115a -0.7097 1.06
112a -6.0613 116a -0.6204 6.49
112a -6.0613 117a -0.5083 86

8 singlet∆E (eV): 4.77Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.02
106a -7.3051 116a -0.6204 1.27
111a -6.5609 114a -0.9139 4.22
112a -6.0613 116a -0.6204 1.79
112a -6.0613 118a -0.4789 84.81

9 singlet∆E (eV): 4.81Osc. strength : 2.91E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 113a -1.1008 1.62
110a -6.6699 113a -1.1008 2.16
111a -6.5609 113a -1.1008 86.55
111a -6.5609 114a -0.9139 1.9

10 singlet∆E (eV): 4.92Osc. strength : 1.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.1347 118a -0.4789 1.04
110a -6.6699 114a -0.9139 1.43
111a -6.5609 113a -1.1008 2.23
111a -6.5609 114a -0.9139 77.54
111a -6.5609 116a -0.6204 5.57
112a -6.0613 118a -0.4789 2.64

11 singlet∆E (eV): 5.05Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 114a -0.9139 1.4
105a -7.4755 115a -0.7097 3.19
105a -7.4755 116a -0.6204 1.4
105a -7.4755 117a -0.5083 1.5
108a -6.9725 113a -1.1008 4.38
108a -6.9725 114a -0.9139 1.84
108a -6.9725 115a -0.7097 7.39
108a -6.9725 116a -0.6204 1.77
109a -6.6947 116a -0.6204 1.51
109a -6.6947 117a -0.5083 1.21

12 singlet∆E (eV): 5.07Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 114a -0.9139 1.6
105a -7.4755 115a -0.7097 2.53
105a -7.4755 116a -0.6204 2.28
105a -7.4755 118a -0.4789 1.49
107a -7.1347 115a -0.7097 1.79
108a -6.9725 113a -1.1008 17.46
108a -6.9725 114a -0.9139 2.25
108a -6.9725 115a -0.7097 11.22
108a -6.9725 117a -0.5083 3.48
109a -6.6947 118a -0.4789 1.48

13 singlet∆E (eV): 5.09Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.1347 118a -0.4789 1.4
108a -6.9725 113a -1.1008 6.1
108a -6.9725 115a -0.7097 4.72
109a -6.6947 114a -0.9139 1.95
109a -6.6947 116a -0.6204 2.61
109a -6.6947 118a -0.4789 5.27
110a -6.6699 115a -0.7097 1.87
111a -6.5609 114a -0.9139 3.28
111a -6.5609 115a -0.7097 12.05
111a -6.5609 116a -0.6204 20.13

14 singlet∆E (eV): 5.11Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 115a -0.7097 1.17
109a -6.6947 116a -0.6204 3.82
109a -6.6947 117a -0.5083 2.71
110a -6.6699 114a -0.9139 2.31
110a -6.6699 115a -0.7097 7.43
110a -6.6699 116a -0.6204 16.3
110a -6.6699 117a -0.5083 21.42
110a -6.6699 118a -0.4789 3.72
111a -6.5609 115a -0.7097 24.8
111a -6.5609 116a -0.6204 2.83

15 singlet∆E (eV): 5.12Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -6.5609 117a -0.5083 1.1
111a -6.5609 120a 0.0441 3.06
112a -6.0613 119a -0.1517 87.01

16 singlet∆E (eV): 5.15Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -6.9725 113a -1.1008 1.27
109a -6.6947 113a -1.1008 4.09
109a -6.6947 114a -0.9139 7.71
109a -6.6947 116a -0.6204 12.91
109a -6.6947 118a -0.4789 18.3
110a -6.6699 114a -0.9139 6.25
110a -6.6699 116a -0.6204 8.95
110a -6.6699 117a -0.5083 1.3
110a -6.6699 118a -0.4789 2.36
111a -6.5609 114a -0.9139 2.27

17 singlet∆E (eV): 5.18Osc. strength : 4.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.1347 116a -0.6204 1.1
108a -6.9725 113a -1.1008 7.36
109a -6.6947 114a -0.9139 11.03
109a -6.6947 116a -0.6204 6.14
109a -6.6947 118a -0.4789 6.63
110a -6.6699 113a -1.1008 4.28
110a -6.6699 117a -0.5083 2.93
110a -6.6699 118a -0.4789 4.64
111a -6.5609 115a -0.7097 6.75
111a -6.5609 117a -0.5083 19.46

18 singlet∆E (eV): 5.20Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 115a -0.7097 1.34
108a -6.9725 113a -1.1008 22.16
108a -6.9725 115a -0.7097 11.16
108a -6.9725 116a -0.6204 2.69
108a -6.9725 117a -0.5083 2
109a -6.6947 113a -1.1008 2.85
109a -6.6947 114a -0.9139 1.07
109a -6.6947 116a -0.6204 1.05
110a -6.6699 113a -1.1008 12.59
110a -6.6699 114a -0.9139 15.12

19 singlet∆E (eV): 5.24Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 114a -0.9139 1.19
107a -7.1347 113a -1.1008 1.88
108a -6.9725 113a -1.1008 20.43
108a -6.9725 114a -0.9139 4.1
108a -6.9725 115a -0.7097 1.69
109a -6.6947 114a -0.9139 8.86
110a -6.6699 113a -1.1008 11.73
110a -6.6699 114a -0.9139 21.63
110a -6.6699 115a -0.7097 2
111a -6.5609 116a -0.6204 2.23

20 singlet∆E (eV): 5.25Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.1347 113a -1.1008 1.43
109a -6.6947 113a -1.1008 34.11
109a -6.6947 114a -0.9139 22.95
109a -6.6947 115a -0.7097 1.43
109a -6.6947 116a -0.6204 8.47
109a -6.6947 118a -0.4789 10.55
110a -6.6699 113a -1.1008 2.12
110a -6.6699 114a -0.9139 10.29
110a -6.6699 116a -0.6204 2.25
110a -6.6699 118a -0.4789 1.97

21 singlet∆E (eV): 5.28Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.1347 113a -1.1008 4.4
108a -6.9725 113a -1.1008 10.29
108a -6.9725 114a -0.9139 1.58
108a -6.9725 115a -0.7097 3.08
108a -6.9725 116a -0.6204 1.54
108a -6.9725 117a -0.5083 1.17
109a -6.6947 114a -0.9139 3.71
110a -6.6699 113a -1.1008 2.69
110a -6.6699 114a -0.9139 3.61
110a -6.6699 115a -0.7097 1.38

22 singlet∆E (eV): 5.32Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 114a -0.9139 1.51
107a -7.1347 113a -1.1008 7.8
108a -6.9725 114a -0.9139 1.65
111a -6.5609 116a -0.6204 1.42
111a -6.5609 117a -0.5083 2.52
111a -6.5609 118a -0.4789 1.14
111a -6.5609 119a -0.1517 12.78
112a -6.0613 120a 0.0441 63.24

23 singlet∆E (eV): 5.35Osc. strength : 2.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 114a -0.9139 5.94
106a -7.3051 116a -0.6204 1.97
107a -7.1347 113a -1.1008 65.4
111a -6.5609 116a -0.6204 3
111a -6.5609 117a -0.5083 7.47
111a -6.5609 118a -0.4789 3.48
112a -6.0613 120a 0.0441 3.28

24 singlet∆E (eV): 5.41Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 113a -1.1008 1.44
108a -6.9725 113a -1.1008 2.01
108a -6.9725 114a -0.9139 71.41
108a -6.9725 115a -0.7097 1.09
108a -6.9725 117a -0.5083 5.78
108a -6.9725 118a -0.4789 1.28
110a -6.6699 113a -1.1008 2.02
110a -6.6699 115a -0.7097 2.92
111a -6.5609 116a -0.6204 1.35
111a -6.5609 117a -0.5083 1.67

25 singlet∆E (eV): 5.45Osc. strength : 7.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 113a -1.1008 43.91
107a -7.1347 114a -0.9139 29.12
108a -6.9725 116a -0.6204 2.94
108a -6.9725 117a -0.5083 3.88
110a -6.6699 115a -0.7097 8.24

26 singlet∆E (eV): 5.47Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 113a -1.1008 5.73
107a -7.1347 114a -0.9139 4.49
108a -6.9725 114a -0.9139 5.24
108a -6.9725 115a -0.7097 4.1
108a -6.9725 116a -0.6204 4.99
109a -6.6947 115a -0.7097 2.36
109a -6.6947 116a -0.6204 1.36
110a -6.6699 115a -0.7097 49.48
110a -6.6699 116a -0.6204 8.83
110a -6.6699 119a -0.1517 2.28

27 singlet∆E (eV): 5.48Osc. strength : 9.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 115a -0.7097 1.32
103a -8.1985 116a -0.6204 2.16
103a -8.1985 117a -0.5083 4.54
106a -7.3051 113a -1.1008 1.84
108a -6.9725 114a -0.9139 1.2
108a -6.9725 115a -0.7097 2.13
108a -6.9725 116a -0.6204 14.4
108a -6.9725 117a -0.5083 34.43
108a -6.9725 118a -0.4789 4.42
109a -6.6947 115a -0.7097 2.47

28 singlet∆E (eV): 5.51Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.6947 115a -0.7097 83.57
110a -6.6699 115a -0.7097 5.12
110a -6.6699 116a -0.6204 4.67

29 singlet∆E (eV): 5.56Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -6.9725 114a -0.9139 1.85
108a -6.9725 115a -0.7097 1.82
108a -6.9725 116a -0.6204 8.91
108a -6.9725 117a -0.5083 2.77
108a -6.9725 118a -0.4789 1.08
109a -6.6947 115a -0.7097 5.83
109a -6.6947 116a -0.6204 3.86
109a -6.6947 117a -0.5083 2.24
109a -6.6947 118a -0.4789 2.62
110a -6.6699 115a -0.7097 8.8

30 singlet∆E (eV): 5.59Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -6.9725 118a -0.4789 1.51
109a -6.6947 116a -0.6204 9.88
109a -6.6947 117a -0.5083 6.28
109a -6.6947 118a -0.4789 3.4
109a -6.6947 119a -0.1517 20.32
109a -6.6947 120a 0.0441 16.76
109a -6.6947 121a 0.2114 4.34
109a -6.6947 122a 0.3049 1.16
109a -6.6947 124a 0.6134 1.08
110a -6.6699 117a -0.5083 2.02

31 singlet∆E (eV): 5.60Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 113a -1.1008 5.35
107a -7.1347 114a -0.9139 2.58
107a -7.1347 120a 0.0441 1.49
109a -6.6947 116a -0.6204 1.92
110a -6.6699 118a -0.4789 1.65
111a -6.5609 119a -0.1517 11.11
112a -6.0613 120a 0.0441 6.61
112a -6.0613 121a 0.2114 27.13
112a -6.0613 122a 0.3049 34.03

32 singlet∆E (eV): 5.61Osc. strength : 7.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.1347 114a -0.9139 1.62
108a -6.9725 116a -0.6204 5.34
108a -6.9725 118a -0.4789 5.11
109a -6.6947 117a -0.5083 4.74
109a -6.6947 118a -0.4789 2.99
109a -6.6947 119a -0.1517 17.27
109a -6.6947 121a 0.2114 1.01
110a -6.6699 115a -0.7097 1.51
110a -6.6699 118a -0.4789 9.87
110a -6.6699 119a -0.1517 13.92

33 singlet∆E (eV): 5.62Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 113a -1.1008 8.74
106a -7.3051 114a -0.9139 1.33
107a -7.1347 114a -0.9139 19.76
107a -7.1347 116a -0.6204 2.46
109a -6.6947 116a -0.6204 10.12
109a -6.6947 117a -0.5083 5.77
109a -6.6947 118a -0.4789 6.47
109a -6.6947 120a 0.0441 3.31
110a -6.6699 116a -0.6204 3.73
110a -6.6699 118a -0.4789 3.44

34 singlet∆E (eV): 5.63Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 113a -1.1008 19.8
106a -7.3051 114a -0.9139 1.98
107a -7.1347 114a -0.9139 26.19
108a -6.9725 118a -0.4789 1.26
109a -6.6947 116a -0.6204 11.09
109a -6.6947 117a -0.5083 7.66
109a -6.6947 118a -0.4789 6.58
109a -6.6947 120a 0.0441 1.18
110a -6.6699 116a -0.6204 4.7
110a -6.6699 118a -0.4789 5.91

35 singlet∆E (eV): 5.65Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -6.9725 116a -0.6204 1.65
108a -6.9725 117a -0.5083 2.15
108a -6.9725 118a -0.4789 12.14
109a -6.6947 116a -0.6204 10.2
109a -6.6947 117a -0.5083 1.58
109a -6.6947 118a -0.4789 22.26
109a -6.6947 119a -0.1517 1.9
110a -6.6699 117a -0.5083 17.08
110a -6.6699 118a -0.4789 9.66
110a -6.6699 119a -0.1517 8.54

36 singlet∆E (eV): 5.68Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 113a -1.1008 7.38
106a -7.3051 113a -1.1008 1.64
106a -7.3051 114a -0.9139 21.86
107a -7.1347 113a -1.1008 3.56
107a -7.1347 114a -0.9139 3.13
107a -7.1347 115a -0.7097 2.69
107a -7.1347 119a -0.1517 1.47
108a -6.9725 115a -0.7097 2.23
108a -6.9725 116a -0.6204 6.4
108a -6.9725 117a -0.5083 1.74

37 singlet∆E (eV): 5.69Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 113a -1.1008 7.69
105a -7.4755 115a -0.7097 1.27
107a -7.1347 115a -0.7097 1.07
107a -7.1347 119a -0.1517 1.17
108a -6.9725 115a -0.7097 4.14
108a -6.9725 116a -0.6204 12.67
108a -6.9725 117a -0.5083 3.68
108a -6.9725 118a -0.4789 2.35
110a -6.6699 116a -0.6204 2.4
110a -6.6699 118a -0.4789 9.48

38 singlet∆E (eV): 5.70Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 113a -1.1008 1.63
109a -6.6947 116a -0.6204 3.84
109a -6.6947 117a -0.5083 60.47
109a -6.6947 118a -0.4789 2.7
109a -6.6947 119a -0.1517 8.61
109a -6.6947 120a 0.0441 3.22
109a -6.6947 121a 0.2114 1
110a -6.6699 117a -0.5083 5.29
111a -6.5609 119a -0.1517 2.34
111a -6.5609 120a 0.0441 1.13

39 singlet∆E (eV): 5.72Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 113a -1.1008 7.78
106a -7.3051 114a -0.9139 10.02
107a -7.1347 113a -1.1008 1.81
108a -6.9725 115a -0.7097 2.41
108a -6.9725 116a -0.6204 4.52
108a -6.9725 118a -0.4789 4.61
109a -6.6947 117a -0.5083 3.26
109a -6.6947 118a -0.4789 3.09
109a -6.6947 119a -0.1517 1.42
109a -6.6947 120a 0.0441 1.07

40 singlet∆E (eV): 5.73Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 113a -1.1008 5.36
106a -7.3051 114a -0.9139 17.19
107a -7.1347 113a -1.1008 1.45
107a -7.1347 114a -0.9139 1.52
108a -6.9725 115a -0.7097 1.03
108a -6.9725 116a -0.6204 3.05
108a -6.9725 118a -0.4789 3.52
110a -6.6699 118a -0.4789 5.45
110a -6.6699 119a -0.1517 1.08
111a -6.5609 119a -0.1517 13.33

41 singlet∆E (eV): 5.74Osc. strength : 9.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 113a -1.1008 60.46
106a -7.3051 114a -0.9139 24.55
107a -7.1347 113a -1.1008 1.55
107a -7.1347 115a -0.7097 1.5
112a -6.0613 122a 0.3049 1.99

42 singlet∆E (eV): 5.78Osc. strength : 5.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 113a -1.1008 1.51
104a -8.1426 116a -0.6204 1.82
104a -8.1426 118a -0.4789 2.64
105a -7.4755 115a -0.7097 2.68
106a -7.3051 114a -0.9139 2.45
106a -7.3051 115a -0.7097 1.44
106a -7.3051 118a -0.4789 1.17
107a -7.1347 115a -0.7097 18.04
107a -7.1347 116a -0.6204 9.38
108a -6.9725 115a -0.7097 7.86

43 singlet∆E (eV): 5.80Osc. strength : 8.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.1347 116a -0.6204 4.64
110a -6.6699 119a -0.1517 2.08
111a -6.5609 119a -0.1517 30.37
112a -6.0613 120a 0.0441 5.15
112a -6.0613 122a 0.3049 11.93
112a -6.0613 123a 0.3862 34.36

44 singlet∆E (eV): 5.81Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 113a -1.1008 1.11
104a -8.1426 113a -1.1008 1.55
104a -8.1426 116a -0.6204 3.07
104a -8.1426 118a -0.4789 4.72
106a -7.3051 113a -1.1008 2.15
106a -7.3051 117a -0.5083 1.14
106a -7.3051 118a -0.4789 2.77
107a -7.1347 115a -0.7097 4.31
107a -7.1347 116a -0.6204 44.57
107a -7.1347 117a -0.5083 2.32

45 singlet∆E (eV): 5.85Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.1347 117a -0.5083 2.77
107a -7.1347 119a -0.1517 7.4
110a -6.6699 120a 0.0441 1.12
111a -6.5609 119a -0.1517 2.46
111a -6.5609 120a 0.0441 39.38
111a -6.5609 122a 0.3049 1.47
112a -6.0613 121a 0.2114 2.44
112a -6.0613 122a 0.3049 3.76
112a -6.0613 123a 0.3862 4.34
112a -6.0613 124a 0.6134 3.18

46 singlet∆E (eV): 5.85Osc. strength : 7.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 113a -1.1008 17.76
104a -8.1426 114a -0.9139 1.81
104a -8.1426 116a -0.6204 15.68
104a -8.1426 118a -0.4789 22.46
106a -7.3051 114a -0.9139 1.91
106a -7.3051 116a -0.6204 1.98
106a -7.3051 118a -0.4789 3.67
107a -7.1347 115a -0.7097 12.81
107a -7.1347 116a -0.6204 2.34
108a -6.9725 116a -0.6204 1.47

47 singlet∆E (eV): 5.87Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 116a -0.6204 1.29
104a -8.1426 118a -0.4789 1.68
105a -7.4755 115a -0.7097 9.91
107a -7.1347 115a -0.7097 45.77
107a -7.1347 117a -0.5083 1.29
108a -6.9725 115a -0.7097 1.21
108a -6.9725 116a -0.6204 2
108a -6.9725 117a -0.5083 3.99
108a -6.9725 118a -0.4789 15.01
108a -6.9725 120a 0.0441 1.02

48 singlet∆E (eV): 5.92Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 113a -1.1008 1.2
105a -7.4755 114a -0.9139 35.72
105a -7.4755 117a -0.5083 1.1
106a -7.3051 115a -0.7097 49.27
107a -7.1347 117a -0.5083 1.79
111a -6.5609 115a -0.7097 2.79

49 singlet∆E (eV): 5.93Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 4.01
102a -8.3527 114a -0.9139 2.61
103a -8.1985 116a -0.6204 1.28
104a -8.1426 113a -1.1008 1.11
104a -8.1426 114a -0.9139 1.1
105a -7.4755 114a -0.9139 12.23
105a -7.4755 115a -0.7097 2.62
105a -7.4755 117a -0.5083 2.31
106a -7.3051 115a -0.7097 14.3
106a -7.3051 116a -0.6204 16.27

50 singlet∆E (eV): 5.95Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 113a -1.1008 2.51
103a -8.1985 114a -0.9139 1.45
104a -8.1426 113a -1.1008 1.66
104a -8.1426 114a -0.9139 1.51
104a -8.1426 116a -0.6204 1.02
104a -8.1426 118a -0.4789 1.46
105a -7.4755 114a -0.9139 27.77
105a -7.4755 118a -0.4789 2.05
106a -7.3051 115a -0.7097 19.36
106a -7.3051 116a -0.6204 6.99

51 singlet∆E (eV): 5.97Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 114a -0.9139 1.49
106a -7.3051 120a 0.0441 1.37
107a -7.1347 117a -0.5083 4.95
108a -6.9725 120a 0.0441 15.23
108a -6.9725 121a 0.2114 2.85
108a -6.9725 122a 0.3049 5.56
108a -6.9725 123a 0.3862 9.42
111a -6.5609 120a 0.0441 10.6
111a -6.5609 121a 0.2114 7.65
111a -6.5609 122a 0.3049 6.96

52 singlet∆E (eV): 5.99Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.05
103a -8.1985 113a -1.1008 1.23
103a -8.1985 115a -0.7097 1.17
103a -8.1985 116a -0.6204 3.19
103a -8.1985 117a -0.5083 4.35
105a -7.4755 114a -0.9139 2.08
105a -7.4755 116a -0.6204 5.93
105a -7.4755 117a -0.5083 1.97
105a -7.4755 118a -0.4789 1.12
106a -7.3051 116a -0.6204 36.58

53 singlet∆E (eV): 6.00Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 113a -1.1008 2.72
104a -8.1426 114a -0.9139 2.16
105a -7.4755 115a -0.7097 1.93
106a -7.3051 116a -0.6204 1.62
106a -7.3051 117a -0.5083 1.65
107a -7.1347 116a -0.6204 2.41
107a -7.1347 117a -0.5083 2.75
107a -7.1347 118a -0.4789 7.95
108a -6.9725 120a 0.0441 10.37
108a -6.9725 121a 0.2114 1.64

54 singlet∆E (eV): 6.01Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 113a -1.1008 5.11
103a -8.1985 115a -0.7097 3.51
103a -8.1985 116a -0.6204 8.71
103a -8.1985 117a -0.5083 13.96
103a -8.1985 118a -0.4789 2.03
104a -8.1426 113a -1.1008 1.05
105a -7.4755 115a -0.7097 1.06
105a -7.4755 116a -0.6204 5.31
105a -7.4755 117a -0.5083 8.27
106a -7.3051 116a -0.6204 4.52

55 singlet∆E (eV): 6.02Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 114a -0.9139 1.57
105a -7.4755 117a -0.5083 3.97
106a -7.3051 115a -0.7097 3.99
106a -7.3051 116a -0.6204 8.65
106a -7.3051 117a -0.5083 10.54
106a -7.3051 118a -0.4789 4.21
107a -7.1347 116a -0.6204 11.01
107a -7.1347 117a -0.5083 7.23
107a -7.1347 118a -0.4789 17.42
108a -6.9725 120a 0.0441 5.65

56 singlet∆E (eV): 6.05Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 113a -1.1008 30.81
104a -8.1426 114a -0.9139 24.73
104a -8.1426 116a -0.6204 2.19
104a -8.1426 118a -0.4789 10.22
105a -7.4755 114a -0.9139 1.04
106a -7.3051 116a -0.6204 2.51
106a -7.3051 117a -0.5083 7.12
106a -7.3051 118a -0.4789 5.78
107a -7.1347 117a -0.5083 1.69
107a -7.1347 118a -0.4789 2.1

57 singlet∆E (eV): 6.07Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.07
104a -8.1426 113a -1.1008 1.29
104a -8.1426 114a -0.9139 2.22
104a -8.1426 116a -0.6204 1.33
104a -8.1426 118a -0.4789 3.07
106a -7.3051 116a -0.6204 2.98
106a -7.3051 117a -0.5083 32.99
106a -7.3051 118a -0.4789 6.15
106a -7.3051 119a -0.1517 3.58
107a -7.1347 117a -0.5083 3.81

58 singlet∆E (eV): 6.08Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 118a -0.4789 5.47
106a -7.3051 119a -0.1517 1.69
107a -7.1347 117a -0.5083 1.23
107a -7.1347 118a -0.4789 3.89
107a -7.1347 120a 0.0441 1.26
108a -6.9725 119a -0.1517 32.31
108a -6.9725 120a 0.0441 1.14
108a -6.9725 121a 0.2114 5.62
108a -6.9725 122a 0.3049 2.65
110a -6.6699 119a -0.1517 4.3

59 singlet∆E (eV): 6.09Osc. strength : 8.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 114a -0.9139 1.45
104a -8.1426 118a -0.4789 1.84
106a -7.3051 118a -0.4789 7.07
106a -7.3051 119a -0.1517 3.86
107a -7.1347 118a -0.4789 4.6
107a -7.1347 120a 0.0441 2.49
108a -6.9725 119a -0.1517 22.35
108a -6.9725 121a 0.2114 3.16
110a -6.6699 119a -0.1517 2.31
111a -6.5609 120a 0.0441 3.33

60 singlet∆E (eV): 6.11Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 118a -0.4789 1.69
106a -7.3051 119a -0.1517 1.29
106a -7.3051 120a 0.0441 1.32
107a -7.1347 118a -0.4789 1.1
107a -7.1347 119a -0.1517 4.07
107a -7.1347 120a 0.0441 1.63
108a -6.9725 119a -0.1517 3.31
108a -6.9725 121a 0.2114 1
111a -6.5609 120a 0.0441 7.5
111a -6.5609 123a 0.3862 2.99

61 singlet∆E (eV): 6.13Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.69
102a -8.3527 114a -0.9139 1.74
103a -8.1985 113a -1.1008 6.62
103a -8.1985 114a -0.9139 1.75
105a -7.4755 117a -0.5083 1.75
106a -7.3051 117a -0.5083 23.51
106a -7.3051 118a -0.4789 35.78
111a -6.5609 117a -0.5083 1.1
111a -6.5609 118a -0.4789 1.3
111a -6.5609 121a 0.2114 1.24

62 singlet∆E (eV): 6.14Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 113a -1.1008 1.42
103a -8.1985 113a -1.1008 39.35
103a -8.1985 114a -0.9139 13.48
105a -7.4755 114a -0.9139 3.83
105a -7.4755 116a -0.6204 5.86
105a -7.4755 117a -0.5083 1.06
105a -7.4755 118a -0.4789 1.44
106a -7.3051 116a -0.6204 1.09
106a -7.3051 117a -0.5083 1.44
106a -7.3051 118a -0.4789 10.89

63 singlet∆E (eV): 6.17Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 113a -1.1008 6.02
103a -8.1985 114a -0.9139 1.83
105a -7.4755 116a -0.6204 1.41
105a -7.4755 117a -0.5083 1.62
111a -6.5609 122a 0.3049 8.54
111a -6.5609 123a 0.3862 1.58
111a -6.5609 128a 0.8968 3.47
112a -6.0613 124a 0.6134 7.97
112a -6.0613 127a 0.7681 36.53
112a -6.0613 128a 0.8968 8.56

64 singlet∆E (eV): 6.18Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 119a -0.1517 2.31
106a -7.3051 120a 0.0441 2.3
107a -7.1347 119a -0.1517 8.52
109a -6.6947 119a -0.1517 2.23
109a -6.6947 120a 0.0441 15.63
110a -6.6699 119a -0.1517 12.07
110a -6.6699 120a 0.0441 2.59
111a -6.5609 121a 0.2114 3.91
111a -6.5609 122a 0.3049 2.2
111a -6.5609 123a 0.3862 2.19

65 singlet∆E (eV): 6.19Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 113a -1.1008 1.28
103a -8.1985 114a -0.9139 2.82
103a -8.1985 115a -0.7097 1.59
103a -8.1985 116a -0.6204 4.96
103a -8.1985 117a -0.5083 9.47
103a -8.1985 118a -0.4789 2.01
105a -7.4755 116a -0.6204 45.98
105a -7.4755 117a -0.5083 6.33
105a -7.4755 118a -0.4789 6.81
108a -6.9725 117a -0.5083 1.08

66 singlet∆E (eV): 6.19Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -6.9725 119a -0.1517 1.79
108a -6.9725 121a 0.2114 1.26
109a -6.6947 119a -0.1517 33.02
109a -6.6947 120a 0.0441 7.78
109a -6.6947 124a 0.6134 1.77
109a -6.6947 125a 0.6711 2.4
109a -6.6947 127a 0.7681 1.53
110a -6.6699 119a -0.1517 2.41
110a -6.6699 120a 0.0441 29.99
111a -6.5609 120a 0.0441 1.17

67 singlet∆E (eV): 6.20Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 116a -0.6204 2.6
106a -7.3051 120a 0.0441 1.37
107a -7.1347 119a -0.1517 6.59
108a -6.9725 119a -0.1517 5.92
108a -6.9725 121a 0.2114 3.32
109a -6.6947 119a -0.1517 1.24
109a -6.6947 120a 0.0441 11.76
110a -6.6699 119a -0.1517 13.24
110a -6.6699 120a 0.0441 6.81
110a -6.6699 125a 0.6711 2.64

68 singlet∆E (eV): 6.23Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 118a -0.4789 1.99
106a -7.3051 120a 0.0441 1.85
107a -7.1347 119a -0.1517 8.55
109a -6.6947 119a -0.1517 1.27
111a -6.5609 122a 0.3049 9.61
111a -6.5609 123a 0.3862 1.41
111a -6.5609 127a 0.7681 1.81
111a -6.5609 129a 0.9922 3.67
112a -6.0613 124a 0.6134 1.05
112a -6.0613 125a 0.6711 11.96

69 singlet∆E (eV): 6.24Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.05
102a -8.3527 114a -0.9139 1.01
103a -8.1985 114a -0.9139 1.45
103a -8.1985 116a -0.6204 4.21
103a -8.1985 117a -0.5083 3.07
105a -7.4755 115a -0.7097 8.23
105a -7.4755 116a -0.6204 1.66
105a -7.4755 117a -0.5083 12.21
105a -7.4755 118a -0.4789 41.89
106a -7.3051 117a -0.5083 1.28

70 singlet∆E (eV): 6.24Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 117a -0.5083 1.35
105a -7.4755 118a -0.4789 6.41
106a -7.3051 119a -0.1517 5.11
107a -7.1347 120a 0.0441 2.55
109a -6.6947 120a 0.0441 1.21
110a -6.6699 120a 0.0441 1.99
111a -6.5609 120a 0.0441 1.88
111a -6.5609 121a 0.2114 3.35
111a -6.5609 123a 0.3862 3.98
111a -6.5609 128a 0.8968 3.34

71 singlet∆E (eV): 6.25Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 119a -0.1517 9.93
107a -7.1347 120a 0.0441 5.31
109a -6.6947 120a 0.0441 1.59
110a -6.6699 122a 0.3049 1.03
111a -6.5609 120a 0.0441 1.39
111a -6.5609 121a 0.2114 14.53
111a -6.5609 129a 0.9922 1.38
112a -6.0613 122a 0.3049 1.91
112a -6.0613 124a 0.6134 8.17
112a -6.0613 126a 0.7426 26.17

72 singlet∆E (eV): 6.28Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 119a -0.1517 8.6
106a -7.3051 120a 0.0441 1.48
107a -7.1347 119a -0.1517 9.62
107a -7.1347 120a 0.0441 6.61
108a -6.9725 119a -0.1517 3.14
110a -6.6699 120a 0.0441 1.99
111a -6.5609 121a 0.2114 28.29
111a -6.5609 122a 0.3049 1.36
111a -6.5609 123a 0.3862 4.45
112a -6.0613 126a 0.7426 6.1

73 singlet∆E (eV): 6.29Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 119a -0.1517 1.24
108a -6.9725 122a 0.3049 1.22
109a -6.6947 120a 0.0441 1.65
109a -6.6947 122a 0.3049 3.58
109a -6.6947 125a 0.6711 1.12
109a -6.6947 128a 0.8968 1.24
110a -6.6699 120a 0.0441 10.07
110a -6.6699 121a 0.2114 6.79
110a -6.6699 122a 0.3049 26.52
110a -6.6699 123a 0.3862 1.88

74 singlet∆E (eV): 6.31Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 119a -0.1517 1.06
107a -7.1347 119a -0.1517 5.95
109a -6.6947 120a 0.0441 7.54
109a -6.6947 121a 0.2114 12.84
109a -6.6947 122a 0.3049 7.21
109a -6.6947 123a 0.3862 1.12
109a -6.6947 124a 0.6134 4.88
109a -6.6947 125a 0.6711 4.1
109a -6.6947 126a 0.7426 1.04
109a -6.6947 128a 0.8968 5.68

75 singlet∆E (eV): 6.32Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 113a -1.1008 1.49
107a -7.1347 119a -0.1517 4.06
109a -6.6947 120a 0.0441 7.17
109a -6.6947 121a 0.2114 7.02
109a -6.6947 122a 0.3049 2.35
109a -6.6947 124a 0.6134 3.34
109a -6.6947 125a 0.6711 2.27
109a -6.6947 128a 0.8968 2.84
109a -6.6947 129a 0.9922 3
110a -6.6699 120a 0.0441 1.38

76 singlet∆E (eV): 6.33Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 119a -0.1517 7.01
106a -7.3051 120a 0.0441 1.46
106a -7.3051 122a 0.3049 1.42
107a -7.1347 119a -0.1517 14.34
107a -7.1347 120a 0.0441 4.07
109a -6.6947 120a 0.0441 1.09
110a -6.6699 121a 0.2114 1.19
110a -6.6699 122a 0.3049 1.7
111a -6.5609 121a 0.2114 4.81
111a -6.5609 122a 0.3049 38.19

77 singlet∆E (eV): 6.36Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 113a -1.1008 1.01
105a -7.4755 117a -0.5083 1.13
108a -6.9725 119a -0.1517 2.49
109a -6.6947 121a 0.2114 3.2
109a -6.6947 123a 0.3862 1.76
109a -6.6947 128a 0.8968 1.38
110a -6.6699 121a 0.2114 31.23
110a -6.6699 123a 0.3862 3.81
110a -6.6699 124a 0.6134 3.6
110a -6.6699 125a 0.6711 3.44

78 singlet∆E (eV): 6.36Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 115a -0.7097 1.08
105a -7.4755 116a -0.6204 1.07
105a -7.4755 117a -0.5083 2.86
105a -7.4755 118a -0.4789 5.07
107a -7.1347 119a -0.1517 1.94
108a -6.9725 115a -0.7097 1.5
110a -6.6699 121a 0.2114 6.81
110a -6.6699 125a 0.6711 1.07
110a -6.6699 128a 0.8968 3.22
111a -6.5609 123a 0.3862 24.48

79 singlet∆E (eV): 6.37Osc. strength : 2.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 1.66
102a -8.3527 113a -1.1008 15.21
103a -8.1985 117a -0.5083 1.53
105a -7.4755 115a -0.7097 6.75
105a -7.4755 118a -0.4789 6.34
105a -7.4755 120a 0.0441 11.2
105a -7.4755 121a 0.2114 2.82
105a -7.4755 122a 0.3049 4.95
105a -7.4755 123a 0.3862 7.97
107a -7.1347 120a 0.0441 2.25

80 singlet∆E (eV): 6.39Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 3.87
102a -8.3527 113a -1.1008 36.6
103a -8.1985 113a -1.1008 1.15
105a -7.4755 120a 0.0441 5.63
105a -7.4755 122a 0.3049 2.77
105a -7.4755 123a 0.3862 3.2
106a -7.3051 118a -0.4789 1.58
108a -6.9725 120a 0.0441 1.43
109a -6.6947 128a 0.8968 2.26
110a -6.6699 122a 0.3049 2.62

81 singlet∆E (eV): 6.40Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.6947 119a -0.1517 1.71
109a -6.6947 121a 0.2114 10.81
109a -6.6947 122a 0.3049 9.14
109a -6.6947 123a 0.3862 11.57
109a -6.6947 126a 0.7426 4.44
109a -6.6947 127a 0.7681 9.03
109a -6.6947 128a 0.8968 8.96
109a -6.6947 129a 0.9922 18.22
110a -6.6699 122a 0.3049 2.06
110a -6.6699 123a 0.3862 2

82 singlet∆E (eV): 6.42Osc. strength : 9.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 113a -1.1008 2.12
103a -8.1985 114a -0.9139 3.09
103a -8.1985 115a -0.7097 13.47
105a -7.4755 115a -0.7097 5.02
105a -7.4755 116a -0.6204 2.68
105a -7.4755 117a -0.5083 17.17
105a -7.4755 118a -0.4789 1.5
105a -7.4755 120a 0.0441 1.58
105a -7.4755 123a 0.3862 1.37
108a -6.9725 115a -0.7097 3.26

83 singlet∆E (eV): 6.43Osc. strength : 7.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 113a -1.1008 3.76
103a -8.1985 113a -1.1008 1.67
103a -8.1985 114a -0.9139 4.47
103a -8.1985 115a -0.7097 4.22
105a -7.4755 115a -0.7097 5.82
105a -7.4755 117a -0.5083 6.76
108a -6.9725 119a -0.1517 4.56
108a -6.9725 121a 0.2114 1.67
109a -6.6947 122a 0.3049 2.54
109a -6.6947 128a 0.8968 1.72

84 singlet∆E (eV): 6.45Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 113a -1.1008 1.36
104a -8.1426 114a -0.9139 2.29
109a -6.6947 119a -0.1517 1.42
109a -6.6947 120a 0.0441 2.81
109a -6.6947 121a 0.2114 23.54
109a -6.6947 122a 0.3049 9.76
109a -6.6947 123a 0.3862 16.28
109a -6.6947 125a 0.6711 3.96
109a -6.6947 126a 0.7426 4.36
109a -6.6947 128a 0.8968 2.91

85 singlet∆E (eV): 6.46Osc. strength : 6.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 113a -1.1008 1.25
103a -8.1985 115a -0.7097 1.5
105a -7.4755 115a -0.7097 1.08
105a -7.4755 116a -0.6204 1.05
105a -7.4755 118a -0.4789 1.3
105a -7.4755 120a 0.0441 2.19
105a -7.4755 122a 0.3049 1.05
107a -7.1347 120a 0.0441 1.16
108a -6.9725 115a -0.7097 1.13
108a -6.9725 119a -0.1517 7.12

86 singlet∆E (eV): 6.46Osc. strength : 2.90E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 113a -1.1008 1.46
103a -8.1985 114a -0.9139 3.65
103a -8.1985 116a -0.6204 1.74
103a -8.1985 117a -0.5083 3.44
105a -7.4755 115a -0.7097 8.6
105a -7.4755 116a -0.6204 2.19
105a -7.4755 118a -0.4789 4.1
105a -7.4755 120a 0.0441 2.21
105a -7.4755 123a 0.3862 1.14
107a -7.1347 122a 0.3049 1.59

87 singlet∆E (eV): 6.47Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 113a -1.1008 1.79
103a -8.1985 115a -0.7097 1.5
104a -8.1426 113a -1.1008 26.17
104a -8.1426 114a -0.9139 52.17
104a -8.1426 115a -0.7097 1.35
104a -8.1426 117a -0.5083 1.56
104a -8.1426 118a -0.4789 4.77
112a -6.0613 131a 1.1235 1.43

88 singlet∆E (eV): 6.49Osc. strength : 7.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 114a -0.9139 1.01
105a -7.4755 120a 0.0441 4.48
105a -7.4755 122a 0.3049 2.27
105a -7.4755 123a 0.3862 1.6
106a -7.3051 119a -0.1517 3.33
107a -7.1347 123a 0.3862 3.58
108a -6.9725 122a 0.3049 1.02
111a -6.5609 123a 0.3862 2.51
111a -6.5609 124a 0.6134 7.57
111a -6.5609 125a 0.6711 1.95

89 singlet∆E (eV): 6.51Osc. strength : 6.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 113a -1.1008 2.05
103a -8.1985 114a -0.9139 1.45
103a -8.1985 115a -0.7097 2.91
105a -7.4755 118a -0.4789 1.22
105a -7.4755 119a -0.1517 3.91
105a -7.4755 120a 0.0441 1.65
105a -7.4755 121a 0.2114 2.31
105a -7.4755 123a 0.3862 1.35
107a -7.1347 120a 0.0441 1.16
107a -7.1347 121a 0.2114 4.74

90 singlet∆E (eV): 6.54Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 113a -1.1008 2.24
103a -8.1985 114a -0.9139 6.39
105a -7.4755 120a 0.0441 1.01
108a -6.9725 120a 0.0441 6.9
108a -6.9725 121a 0.2114 3.01
108a -6.9725 122a 0.3049 1.81
108a -6.9725 123a 0.3862 6.3
109a -6.6947 123a 0.3862 2.22
110a -6.6699 121a 0.2114 1.89
110a -6.6699 123a 0.3862 13.65

91 singlet∆E (eV): 6.54Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 113a -1.1008 1.38
103a -8.1985 113a -1.1008 10.19
103a -8.1985 114a -0.9139 40.19
103a -8.1985 115a -0.7097 1.08
103a -8.1985 118a -0.4789 2.21
105a -7.4755 115a -0.7097 9.42
105a -7.4755 117a -0.5083 5.36
105a -7.4755 119a -0.1517 1.13
106a -7.3051 117a -0.5083 1.01
108a -6.9725 116a -0.6204 1.36

92 singlet∆E (eV): 6.55Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 115a -0.7097 2.43
105a -7.4755 119a -0.1517 5.89
105a -7.4755 121a 0.2114 2.02
108a -6.9725 119a -0.1517 1.14
108a -6.9725 120a 0.0441 4.99
108a -6.9725 121a 0.2114 7.43
108a -6.9725 123a 0.3862 7.75
109a -6.6947 121a 0.2114 3.62
109a -6.6947 123a 0.3862 3.65
110a -6.6699 121a 0.2114 10.66

93 singlet∆E (eV): 6.57Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 113a -1.1008 1.03
103a -8.1985 114a -0.9139 3.5
105a -7.4755 119a -0.1517 36.29
105a -7.4755 121a 0.2114 9.03
105a -7.4755 122a 0.3049 2.05
106a -7.3051 119a -0.1517 1.73
106a -7.3051 120a 0.0441 3.16
107a -7.1347 119a -0.1517 3.18
107a -7.1347 120a 0.0441 3.05
107a -7.1347 121a 0.2114 4.45

94 singlet∆E (eV): 6.61Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.6947 120a 0.0441 2.31
109a -6.6947 121a 0.2114 5.22
109a -6.6947 122a 0.3049 41.57
109a -6.6947 123a 0.3862 30.8
109a -6.6947 129a 0.9922 1.35
109a -6.6947 130a 1.0604 1.13
110a -6.6699 121a 0.2114 1.19
110a -6.6699 122a 0.3049 5.13
110a -6.6699 123a 0.3862 2.61

95 singlet∆E (eV): 6.63Osc. strength : 6.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 2.34
102a -8.3527 114a -0.9139 1.71
106a -7.3051 119a -0.1517 20
106a -7.3051 120a 0.0441 1.56
107a -7.1347 120a 0.0441 4.96
108a -6.9725 122a 0.3049 2.93
109a -6.6947 123a 0.3862 1.64
111a -6.5609 125a 0.6711 30.05
111a -6.5609 127a 0.7681 8.24
111a -6.5609 129a 0.9922 3.64

96 singlet∆E (eV): 6.65Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 5.22
102a -8.3527 114a -0.9139 5.63
103a -8.1985 114a -0.9139 1.19
103a -8.1985 116a -0.6204 1.19
104a -8.1426 115a -0.7097 2.43
105a -7.4755 119a -0.1517 3.43
105a -7.4755 120a 0.0441 1.69
105a -7.4755 122a 0.3049 1.31
106a -7.3051 119a -0.1517 12.34
106a -7.3051 120a 0.0441 2.38

97 singlet∆E (eV): 6.65Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 115a -0.7097 5.93
103a -8.1985 117a -0.5083 1.53
104a -8.1426 115a -0.7097 1.02
105a -7.4755 119a -0.1517 2.28
106a -7.3051 119a -0.1517 1.16
108a -6.9725 121a 0.2114 2.14
108a -6.9725 122a 0.3049 28.36
108a -6.9725 123a 0.3862 20.34
108a -6.9725 125a 0.6711 1.21
108a -6.9725 127a 0.7681 1.46

98 singlet∆E (eV): 6.66Osc. strength : 2.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.15
102a -8.3527 114a -0.9139 3.83
103a -8.1985 114a -0.9139 1.7
103a -8.1985 115a -0.7097 34.65
103a -8.1985 117a -0.5083 2.85
103a -8.1985 118a -0.4789 1.41
105a -7.4755 116a -0.6204 1.86
105a -7.4755 117a -0.5083 4.7
105a -7.4755 118a -0.4789 3.25
108a -6.9725 115a -0.7097 1.74

99 singlet∆E (eV): 6.67Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 114a -0.9139 1.29
103a -8.1985 115a -0.7097 7.42
105a -7.4755 119a -0.1517 1.48
105a -7.4755 121a 0.2114 1.28
106a -7.3051 119a -0.1517 1.01
106a -7.3051 120a 0.0441 4.33
107a -7.1347 119a -0.1517 1.69
107a -7.1347 120a 0.0441 7.98
111a -6.5609 124a 0.6134 13.13
111a -6.5609 125a 0.6711 6.58

100 singlet∆E (eV): 6.68Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 5.94
102a -8.3527 114a -0.9139 4.17
103a -8.1985 114a -0.9139 1.13
103a -8.1985 115a -0.7097 2.16
103a -8.1985 116a -0.6204 3.48
104a -8.1426 115a -0.7097 20.87
104a -8.1426 117a -0.5083 1.68
105a -7.4755 117a -0.5083 1.05
105a -7.4755 119a -0.1517 2.24
106a -7.3051 120a 0.0441 3.3

101 singlet∆E (eV): 6.71Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 4.08
104a -8.1426 115a -0.7097 22.99
104a -8.1426 117a -0.5083 1.77
106a -7.3051 120a 0.0441 20.19
107a -7.1347 119a -0.1517 2.32
107a -7.1347 127a 0.7681 1.01
108a -6.9725 123a 0.3862 1.58
109a -6.6947 124a 0.6134 1.09
110a -6.6699 123a 0.3862 1.56
111a -6.5609 124a 0.6134 2.52

102 singlet∆E (eV): 6.72Osc. strength : 9.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 114a -0.9139 2.11
106a -7.3051 120a 0.0441 16.52
107a -7.1347 119a -0.1517 2.4
107a -7.1347 120a 0.0441 1.16
108a -6.9725 123a 0.3862 3.57
109a -6.6947 124a 0.6134 1.6
110a -6.6699 124a 0.6134 1.35
111a -6.5609 124a 0.6134 18.25
111a -6.5609 125a 0.6711 6.11
111a -6.5609 130a 1.0604 3.8

103 singlet∆E (eV): 6.73Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 116a -0.6204 1.37
103a -8.1985 117a -0.5083 1.4
106a -7.3051 119a -0.1517 1.2
107a -7.1347 120a 0.0441 2.16
107a -7.1347 122a 0.3049 1.12
109a -6.6947 121a 0.2114 2.1
109a -6.6947 122a 0.3049 1.86
109a -6.6947 123a 0.3862 4.25
109a -6.6947 132a 1.2557 1.05
110a -6.6699 121a 0.2114 1.64

104 singlet∆E (eV): 6.74Osc. strength : 7.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 13.97
103a -8.1985 113a -1.1008 1.32
103a -8.1985 116a -0.6204 11.14
103a -8.1985 117a -0.5083 8.54
104a -8.1426 115a -0.7097 33.07
104a -8.1426 116a -0.6204 4.81
105a -7.4755 115a -0.7097 1.34
111a -6.5609 127a 0.7681 1.65

105 singlet∆E (eV): 6.75Osc. strength : 5.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 12.91
102a -8.3527 114a -0.9139 46.75
102a -8.3527 116a -0.6204 5.49
103a -8.1985 115a -0.7097 1.34
104a -8.1426 115a -0.7097 2.8
105a -7.4755 119a -0.1517 2.48
106a -7.3051 120a 0.0441 8.63
107a -7.1347 119a -0.1517 1.47
112a -6.0613 132a 1.2557 1.75
112a -6.0613 133a 1.3441 2.08

106 singlet∆E (eV): 6.76Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.42
102a -8.3527 114a -0.9139 4.63
106a -7.3051 120a 0.0441 2.52
106a -7.3051 122a 0.3049 1.86
108a -6.9725 121a 0.2114 1.08
108a -6.9725 123a 0.3862 4.03
109a -6.6947 122a 0.3049 2.09
109a -6.6947 124a 0.6134 14.97
109a -6.6947 125a 0.6711 4.69
109a -6.6947 126a 0.7426 1.06

107 singlet∆E (eV): 6.77Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 120a 0.0441 1.12
106a -7.3051 122a 0.3049 1.06
106a -7.3051 123a 0.3862 1.26
107a -7.1347 121a 0.2114 1.14
107a -7.1347 122a 0.3049 4.96
107a -7.1347 123a 0.3862 2.47
109a -6.6947 121a 0.2114 2.49
109a -6.6947 122a 0.3049 2.83
109a -6.6947 124a 0.6134 3.08
109a -6.6947 125a 0.6711 3.49

108 singlet∆E (eV): 6.77Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 120a 0.0441 5.74
107a -7.1347 129a 0.9922 1.21
109a -6.6947 122a 0.3049 1.07
109a -6.6947 124a 0.6134 3.99
109a -6.6947 125a 0.6711 2.43
111a -6.5609 122a 0.3049 1.54
111a -6.5609 126a 0.7426 38.18
111a -6.5609 128a 0.8968 3.33
111a -6.5609 129a 0.9922 1.47
111a -6.5609 130a 1.0604 2.85

109 singlet∆E (eV): 6.77Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 114a -0.9139 1.07
106a -7.3051 120a 0.0441 1.64
106a -7.3051 121a 0.2114 2.39
106a -7.3051 122a 0.3049 2.31
107a -7.1347 120a 0.0441 1.51
107a -7.1347 121a 0.2114 5.88
107a -7.1347 122a 0.3049 1.28
107a -7.1347 124a 0.6134 1.4
107a -7.1347 125a 0.6711 1.26
107a -7.1347 128a 0.8968 2.4

110 singlet∆E (eV): 6.79Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 3.74
101a -8.4957 114a -0.9139 1.32
102a -8.3527 116a -0.6204 1.08
103a -8.1985 116a -0.6204 6.81
103a -8.1985 117a -0.5083 6.79
104a -8.1426 115a -0.7097 1.88
104a -8.1426 116a -0.6204 3.06
104a -8.1426 118a -0.4789 1.57
106a -7.3051 124a 0.6134 1.49
106a -7.3051 125a 0.6711 1.34

111 singlet∆E (eV): 6.80Osc. strength : 2.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 12.85
102a -8.3527 115a -0.7097 1.32
102a -8.3527 116a -0.6204 1.9
103a -8.1985 116a -0.6204 7.18
103a -8.1985 117a -0.5083 10.86
104a -8.1426 115a -0.7097 4.23
104a -8.1426 116a -0.6204 1.69
104a -8.1426 118a -0.4789 1.06
105a -7.4755 119a -0.1517 4.34
106a -7.3051 124a 0.6134 1.34

112 singlet∆E (eV): 6.81Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.3
101a -8.4957 114a -0.9139 1.25
102a -8.3527 115a -0.7097 1.32
103a -8.1985 116a -0.6204 4.77
104a -8.1426 113a -1.1008 1.62
104a -8.1426 115a -0.7097 1.25
104a -8.1426 116a -0.6204 32.24
104a -8.1426 117a -0.5083 20.58
104a -8.1426 118a -0.4789 15.43
106a -7.3051 122a 0.3049 1.7

113 singlet∆E (eV): 6.81Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 1.72
103a -8.1985 116a -0.6204 1.16
104a -8.1426 116a -0.6204 4.02
104a -8.1426 117a -0.5083 2.33
104a -8.1426 118a -0.4789 2.01
106a -7.3051 121a 0.2114 5.05
106a -7.3051 122a 0.3049 8.97
106a -7.3051 123a 0.3862 3.38
107a -7.1347 124a 0.6134 2.81
107a -7.1347 125a 0.6711 2.15

114 singlet∆E (eV): 6.82Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.04
101a -8.4957 114a -0.9139 5.56
102a -8.3527 113a -1.1008 1.2
106a -7.3051 121a 0.2114 2.27
107a -7.1347 121a 0.2114 2.43
107a -7.1347 124a 0.6134 1.07
109a -6.6947 120a 0.0441 1.07
109a -6.6947 121a 0.2114 1.51
109a -6.6947 124a 0.6134 6.73
109a -6.6947 125a 0.6711 2.78

115 singlet∆E (eV): 6.83Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 121a 0.2114 2.12
106a -7.3051 122a 0.3049 2.95
109a -6.6947 123a 0.3862 1.65
109a -6.6947 124a 0.6134 1.15
109a -6.6947 125a 0.6711 8.36
109a -6.6947 126a 0.7426 1.3
109a -6.6947 127a 0.7681 7.03
109a -6.6947 128a 0.8968 1.33
109a -6.6947 129a 0.9922 2.06
109a -6.6947 131a 1.1235 2.54

116 singlet∆E (eV): 6.84Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 10.68
102a -8.3527 113a -1.1008 1.86
106a -7.3051 120a 0.0441 2.06
106a -7.3051 122a 0.3049 1.67
107a -7.1347 122a 0.3049 1.51
107a -7.1347 123a 0.3862 3
109a -6.6947 125a 0.6711 5.42
109a -6.6947 126a 0.7426 3.21
109a -6.6947 127a 0.7681 6.83
109a -6.6947 129a 0.9922 2.2

117 singlet∆E (eV): 6.84Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.27
101a -8.4957 114a -0.9139 9.15
105a -7.4755 119a -0.1517 3.7
105a -7.4755 121a 0.2114 2.29
106a -7.3051 121a 0.2114 1.28
106a -7.3051 123a 0.3862 1.09
106a -7.3051 125a 0.6711 1.03
107a -7.1347 121a 0.2114 4.15
107a -7.1347 122a 0.3049 9.8
107a -7.1347 123a 0.3862 1.39

118 singlet∆E (eV): 6.85Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 37.93
102a -8.3527 113a -1.1008 3.58
102a -8.3527 114a -0.9139 1.51
102a -8.3527 115a -0.7097 2.15
103a -8.1985 116a -0.6204 3.05
103a -8.1985 118a -0.4789 2.32
104a -8.1426 116a -0.6204 1.22
105a -7.4755 119a -0.1517 1.5
106a -7.3051 121a 0.2114 1.09
106a -7.3051 122a 0.3049 2.42

119 singlet∆E (eV): 6.86Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 1.92
104a -8.1426 115a -0.7097 1.01
104a -8.1426 116a -0.6204 2.19
104a -8.1426 117a -0.5083 15.25
104a -8.1426 118a -0.4789 1.12
105a -7.4755 119a -0.1517 2.66
105a -7.4755 120a 0.0441 1.65
106a -7.3051 121a 0.2114 7.15
106a -7.3051 122a 0.3049 1.3
107a -7.1347 121a 0.2114 13.95

120 singlet∆E (eV): 6.87Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 113a -1.1008 1.04
102a -8.3527 116a -0.6204 1.27
103a -8.1985 116a -0.6204 5.94
103a -8.1985 118a -0.4789 11.03
104a -8.1426 116a -0.6204 6.54
104a -8.1426 117a -0.5083 33.23
104a -8.1426 118a -0.4789 4.37
105a -7.4755 119a -0.1517 1.17
107a -7.1347 121a 0.2114 2.71
107a -7.1347 122a 0.3049 2.83

121 singlet∆E (eV): 6.88Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 121a 0.2114 3.62
106a -7.3051 122a 0.3049 1.35
107a -7.1347 121a 0.2114 1.01
107a -7.1347 122a 0.3049 3.16
107a -7.1347 123a 0.3862 4.99
108a -6.9725 122a 0.3049 1.12
108a -6.9725 124a 0.6134 15.65
108a -6.9725 126a 0.7426 7.5
108a -6.9725 127a 0.7681 9.58
108a -6.9725 128a 0.8968 2.05

122 singlet∆E (eV): 6.89Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 116a -0.6204 1.16
103a -8.1985 118a -0.4789 4.48
104a -8.1426 117a -0.5083 2.92
105a -7.4755 119a -0.1517 1.05
105a -7.4755 120a 0.0441 1.21
106a -7.3051 121a 0.2114 5.51
107a -7.1347 121a 0.2114 1.54
107a -7.1347 123a 0.3862 4.77
107a -7.1347 124a 0.6134 1.05
109a -6.6947 126a 0.7426 1.18

123 singlet∆E (eV): 6.90Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 2.81
103a -8.1985 116a -0.6204 6.81
103a -8.1985 117a -0.5083 2.3
103a -8.1985 118a -0.4789 49.45
104a -8.1426 116a -0.6204 4.85
104a -8.1426 117a -0.5083 9.5
104a -8.1426 118a -0.4789 1.5
112a -6.0613 135a 1.5702 3.77

124 singlet∆E (eV): 6.90Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 118a -0.4789 2.77
105a -7.4755 120a 0.0441 3.2
106a -7.3051 121a 0.2114 3.19
106a -7.3051 122a 0.3049 3.51
106a -7.3051 126a 0.7426 1.56
107a -7.1347 122a 0.3049 2.68
107a -7.1347 123a 0.3862 8.29
108a -6.9725 125a 0.6711 1.23
108a -6.9725 126a 0.7426 1.13
108a -6.9725 127a 0.7681 1.6

125 singlet∆E (eV): 6.92Osc. strength : 5.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 115a -0.7097 1.72
105a -7.4755 119a -0.1517 1.8
105a -7.4755 120a 0.0441 2.03
105a -7.4755 121a 0.2114 3.17
106a -7.3051 122a 0.3049 2.55
107a -7.1347 123a 0.3862 1.31
108a -6.9725 124a 0.6134 1
109a -6.6947 123a 0.3862 4.8
109a -6.6947 124a 0.6134 14.23
109a -6.6947 125a 0.6711 4.83

126 singlet∆E (eV): 6.93Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 2.71
102a -8.3527 115a -0.7097 33.38
102a -8.3527 117a -0.5083 1.52
103a -8.1985 118a -0.4789 1.42
105a -7.4755 119a -0.1517 1.82
105a -7.4755 120a 0.0441 1.02
105a -7.4755 121a 0.2114 5.36
108a -6.9725 124a 0.6134 8.65
108a -6.9725 125a 0.6711 6.52
108a -6.9725 127a 0.7681 1.6

127 singlet∆E (eV): 6.93Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 1.05
102a -8.3527 115a -0.7097 47.06
102a -8.3527 116a -0.6204 3.67
105a -7.4755 120a 0.0441 1.02
105a -7.4755 121a 0.2114 1.24
107a -7.1347 123a 0.3862 2.15
108a -6.9725 124a 0.6134 2.75
108a -6.9725 125a 0.6711 2.34
109a -6.6947 124a 0.6134 2.49
109a -6.6947 125a 0.6711 1.74

128 singlet∆E (eV): 6.94Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 115a -0.7097 1.38
106a -7.3051 121a 0.2114 1.13
107a -7.1347 121a 0.2114 1.64
108a -6.9725 123a 0.3862 1.86
108a -6.9725 124a 0.6134 13.69
108a -6.9725 125a 0.6711 8.64
109a -6.6947 124a 0.6134 3.95
109a -6.6947 125a 0.6711 10.82
109a -6.6947 126a 0.7426 12.65
109a -6.6947 129a 0.9922 1.05

129 singlet∆E (eV): 6.95Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 121a 0.2114 1.24
106a -7.3051 121a 0.2114 7.32
107a -7.1347 124a 0.6134 1.14
108a -6.9725 124a 0.6134 5.62
108a -6.9725 125a 0.6711 3.83
108a -6.9725 127a 0.7681 1.42
109a -6.6947 123a 0.3862 1.2
109a -6.6947 124a 0.6134 2.65
109a -6.6947 125a 0.6711 3.94
109a -6.6947 126a 0.7426 15.26

130 singlet∆E (eV): 6.96Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 114a -0.9139 1.44
105a -7.4755 119a -0.1517 1.51
105a -7.4755 121a 0.2114 6.49
107a -7.1347 121a 0.2114 1.5
107a -7.1347 123a 0.3862 9.26
108a -6.9725 127a 0.7681 1.45
109a -6.6947 124a 0.6134 1.03
109a -6.6947 125a 0.6711 5.45
109a -6.6947 126a 0.7426 6.64
109a -6.6947 127a 0.7681 1.59

131 singlet∆E (eV): 6.96Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 116a -0.6204 2.81
103a -8.1985 118a -0.4789 1.58
105a -7.4755 119a -0.1517 2.8
105a -7.4755 120a 0.0441 2.94
105a -7.4755 121a 0.2114 19.8
105a -7.4755 122a 0.3049 1.19
105a -7.4755 123a 0.3862 1.49
106a -7.3051 123a 0.3862 6.63
107a -7.1347 121a 0.2114 1.8
107a -7.1347 126a 0.7426 2.88

132 singlet∆E (eV): 6.98Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 119a -0.1517 3.6
105a -7.4755 120a 0.0441 4.84
105a -7.4755 121a 0.2114 10.36
105a -7.4755 122a 0.3049 2.54
105a -7.4755 123a 0.3862 1.08
106a -7.3051 121a 0.2114 1.78
106a -7.3051 122a 0.3049 4.46
107a -7.1347 123a 0.3862 8.82
108a -6.9725 124a 0.6134 3.2
108a -6.9725 127a 0.7681 3.18

133 singlet∆E (eV): 6.99Osc. strength : 8.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 115a -0.7097 1.02
102a -8.3527 114a -0.9139 1.47
102a -8.3527 116a -0.6204 22.38
102a -8.3527 117a -0.5083 4.65
103a -8.1985 118a -0.4789 1.12
105a -7.4755 120a 0.0441 9.38
105a -7.4755 122a 0.3049 2.69
105a -7.4755 123a 0.3862 3.55
105a -7.4755 124a 0.6134 1.52
106a -7.3051 121a 0.2114 2.22

134 singlet∆E (eV): 7.00Osc. strength : 1.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 116a -0.6204 1.16
102a -8.3527 114a -0.9139 2.69
102a -8.3527 116a -0.6204 21
102a -8.3527 117a -0.5083 2.4
102a -8.3527 118a -0.4789 5.48
105a -7.4755 120a 0.0441 6.95
105a -7.4755 123a 0.3862 2.6
105a -7.4755 124a 0.6134 1.03
106a -7.3051 121a 0.2114 2.07
106a -7.3051 122a 0.3049 4.73

135 singlet∆E (eV): 7.01Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 122a 0.3049 1.67
108a -6.9725 126a 0.7426 4.28
109a -6.6947 124a 0.6134 3.87
109a -6.6947 130a 1.0604 20.65
109a -6.6947 133a 1.3441 3.32
109a -6.6947 134a 1.4602 1.7
109a -6.6947 139a 1.9415 1.95
110a -6.6699 126a 0.7426 2.6
110a -6.6699 130a 1.0604 27.28
111a -6.5609 128a 0.8968 1.33

136 singlet∆E (eV): 7.02Osc. strength : 8.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 120a 0.0441 7.35
105a -7.4755 122a 0.3049 3.19
105a -7.4755 123a 0.3862 3.24
105a -7.4755 124a 0.6134 1.1
106a -7.3051 121a 0.2114 16.78
106a -7.3051 122a 0.3049 1.18
106a -7.3051 123a 0.3862 23.04
107a -7.1347 121a 0.2114 1.54
107a -7.1347 123a 0.3862 6.43
107a -7.1347 124a 0.6134 2.07

137 singlet∆E (eV): 7.03Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -6.9725 125a 0.6711 1.16
108a -6.9725 126a 0.7426 6.51
108a -6.9725 127a 0.7681 1.26
108a -6.9725 129a 0.9922 2.07
108a -6.9725 131a 1.1235 1.78
109a -6.6947 124a 0.6134 1.85
109a -6.6947 126a 0.7426 1.4
109a -6.6947 127a 0.7681 1.32
109a -6.6947 130a 1.0604 39.88
110a -6.6699 125a 0.6711 2.26

138 singlet∆E (eV): 7.05Osc. strength : 9.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 115a -0.7097 2.52
105a -7.4755 120a 0.0441 1.32
106a -7.3051 122a 0.3049 2.78
106a -7.3051 123a 0.3862 1.96
108a -6.9725 124a 0.6134 9.55
108a -6.9725 125a 0.6711 2.73
108a -6.9725 126a 0.7426 13.47
108a -6.9725 127a 0.7681 1.28
108a -6.9725 129a 0.9922 3.64
109a -6.6947 124a 0.6134 1.16

139 singlet∆E (eV): 7.05Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 115a -0.7097 2.3
100a -9.0542 115a -0.7097 1.36
101a -8.4957 115a -0.7097 50.02
101a -8.4957 116a -0.6204 1.32
101a -8.4957 117a -0.5083 2.64
102a -8.3527 116a -0.6204 4.26
102a -8.3527 117a -0.5083 9.84
106a -7.3051 121a 0.2114 2.64
106a -7.3051 122a 0.3049 3.3
111a -6.5609 131a 1.1235 5.69

140 singlet∆E (eV): 7.07Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0542 115a -0.7097 2.24
101a -8.4957 115a -0.7097 19.98
102a -8.3527 117a -0.5083 10.44
102a -8.3527 118a -0.4789 2.38
106a -7.3051 121a 0.2114 3.3
106a -7.3051 122a 0.3049 2.81
106a -7.3051 123a 0.3862 1.09
108a -6.9725 125a 0.6711 1.3
108a -6.9725 126a 0.7426 7.79
108a -6.9725 127a 0.7681 5.12

141 singlet∆E (eV): 7.07Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 115a -0.7097 1.86
100a -9.0542 113a -1.1008 2.71
100a -9.0542 115a -0.7097 7.58
101a -8.4957 115a -0.7097 3.41
101a -8.4957 116a -0.6204 4.07
102a -8.3527 117a -0.5083 21.88
102a -8.3527 118a -0.4789 10.88
104a -8.1426 119a -0.1517 1.02
105a -7.4755 123a 0.3862 1.87
106a -7.3051 122a 0.3049 1.23

142 singlet∆E (eV): 7.09Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0542 113a -1.1008 1.24
100a -9.0542 114a -0.9139 1.84
100a -9.0542 116a -0.6204 1.94
100a -9.0542 117a -0.5083 1.37
101a -8.4957 116a -0.6204 2.93
101a -8.4957 118a -0.4789 1.14
102a -8.3527 116a -0.6204 7.29
102a -8.3527 117a -0.5083 7.85
102a -8.3527 118a -0.4789 5.2
105a -7.4755 120a 0.0441 1.4

143 singlet∆E (eV): 7.09Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 115a -0.7097 4.35
100a -9.0542 114a -0.9139 5.04
100a -9.0542 115a -0.7097 52.25
100a -9.0542 116a -0.6204 5.16
100a -9.0542 118a -0.4789 3.8
101a -8.4957 115a -0.7097 8.43
102a -8.3527 117a -0.5083 5.54
102a -8.3527 118a -0.4789 1.3
106a -7.3051 122a 0.3049 1.43

144 singlet∆E (eV): 7.10Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 115a -0.7097 2.53
100a -9.0542 113a -1.1008 1.61
100a -9.0542 115a -0.7097 11.77
100a -9.0542 117a -0.5083 1.48
101a -8.4957 116a -0.6204 8.52
101a -8.4957 118a -0.4789 1.63
102a -8.3527 116a -0.6204 2.74
102a -8.3527 117a -0.5083 2.99
102a -8.3527 118a -0.4789 22.71
104a -8.1426 119a -0.1517 1.27

145 singlet∆E (eV): 7.11Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 115a -0.7097 1.42
100a -9.0542 113a -1.1008 3.03
100a -9.0542 114a -0.9139 3.57
100a -9.0542 116a -0.6204 2.57
100a -9.0542 117a -0.5083 2.84
100a -9.0542 118a -0.4789 1
101a -8.4957 116a -0.6204 51.57
101a -8.4957 117a -0.5083 3.69
102a -8.3527 113a -1.1008 1.19
102a -8.3527 117a -0.5083 8.36

146 singlet∆E (eV): 7.12Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 118a -0.4789 1.17
104a -8.1426 119a -0.1517 1.12
105a -7.4755 122a 0.3049 1.69
106a -7.3051 121a 0.2114 4.15
106a -7.3051 123a 0.3862 9.45
107a -7.1347 124a 0.6134 3.59
107a -7.1347 125a 0.6711 1.99
108a -6.9725 124a 0.6134 13.32
108a -6.9725 125a 0.6711 25.53
108a -6.9725 126a 0.7426 14.04

147 singlet∆E (eV): 7.14Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.0542 113a -1.1008 12.19
100a -9.0542 114a -0.9139 13.63
100a -9.0542 116a -0.6204 10.33
100a -9.0542 117a -0.5083 9.08
100a -9.0542 118a -0.4789 4.3
101a -8.4957 115a -0.7097 1.62
101a -8.4957 116a -0.6204 7.89
101a -8.4957 117a -0.5083 1.58
102a -8.3527 116a -0.6204 5.08
102a -8.3527 117a -0.5083 8.73

148 singlet∆E (eV): 7.15Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 121a 0.2114 2.15
106a -7.3051 122a 0.3049 1.36
106a -7.3051 123a 0.3862 11.92
107a -7.1347 124a 0.6134 7.63
107a -7.1347 125a 0.6711 5.94
108a -6.9725 124a 0.6134 3.73
108a -6.9725 125a 0.6711 13.94
108a -6.9725 126a 0.7426 4.83
111a -6.5609 132a 1.2557 17.58
111a -6.5609 133a 1.3441 2.78

149 singlet∆E (eV): 7.17Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 115a -0.7097 1.17
101a -8.4957 117a -0.5083 5.99
101a -8.4957 118a -0.4789 9.91
102a -8.3527 116a -0.6204 1.62
102a -8.3527 118a -0.4789 3.41
103a -8.1985 119a -0.1517 1.54
104a -8.1426 119a -0.1517 33.71
104a -8.1426 120a 0.0441 1.32
104a -8.1426 121a 0.2114 1.62
104a -8.1426 122a 0.3049 2.5

150 singlet∆E (eV): 7.18Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 115a -0.7097 2.12
101a -8.4957 116a -0.6204 2.3
101a -8.4957 117a -0.5083 17.2
101a -8.4957 118a -0.4789 13.12
102a -8.3527 117a -0.5083 2.01
104a -8.1426 119a -0.1517 15.2
104a -8.1426 122a 0.3049 1.02
105a -7.4755 121a 0.2114 1
105a -7.4755 122a 0.3049 2.7
105a -7.4755 123a 0.3862 2.41

151 singlet∆E (eV): 7.19Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 117a -0.5083 11.88
101a -8.4957 118a -0.4789 16.51
102a -8.3527 118a -0.4789 1.35
103a -8.1985 119a -0.1517 1.31
105a -7.4755 120a 0.0441 1.11
105a -7.4755 121a 0.2114 1.19
105a -7.4755 122a 0.3049 18.96
105a -7.4755 123a 0.3862 10.21
105a -7.4755 127a 0.7681 1.38
106a -7.3051 124a 0.6134 1.83

152 singlet∆E (eV): 7.20Osc. strength : 6.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 119a -0.1517 2.61
104a -8.1426 119a -0.1517 3.59
105a -7.4755 121a 0.2114 1.21
105a -7.4755 122a 0.3049 2.4
105a -7.4755 123a 0.3862 1.88
106a -7.3051 122a 0.3049 1.94
106a -7.3051 124a 0.6134 1.58
106a -7.3051 128a 0.8968 2.61
107a -7.1347 124a 0.6134 5.93
107a -7.1347 125a 0.6711 21.58

153 singlet∆E (eV): 7.21Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 117a -0.5083 1.09
105a -7.4755 122a 0.3049 3.86
106a -7.3051 128a 0.8968 1.5
107a -7.1347 124a 0.6134 3.71
107a -7.1347 125a 0.6711 1.75
107a -7.1347 127a 0.7681 2.2
108a -6.9725 122a 0.3049 1.46
108a -6.9725 127a 0.7681 11.35
108a -6.9725 128a 0.8968 7.46
108a -6.9725 130a 1.0604 1.99

154 singlet∆E (eV): 7.21Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 119a -0.1517 9.27
106a -7.3051 125a 0.6711 1.53
107a -7.1347 128a 0.8968 2.88
108a -6.9725 127a 0.7681 1.67
108a -6.9725 128a 0.8968 1.14
109a -6.6947 125a 0.6711 3.2
109a -6.6947 128a 0.8968 28.06
109a -6.6947 129a 0.9922 11.48
109a -6.6947 133a 1.3441 1.43
110a -6.6699 128a 0.8968 1.78

155 singlet∆E (eV): 7.22Osc. strength : 7.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 117a -0.5083 2.48
101a -8.4957 118a -0.4789 3.29
104a -8.1426 119a -0.1517 2.14
107a -7.1347 124a 0.6134 2.31
107a -7.1347 125a 0.6711 1.02
107a -7.1347 127a 0.7681 2.21
108a -6.9725 127a 0.7681 2
108a -6.9725 128a 0.8968 1.66
108a -6.9725 130a 1.0604 1.13
108a -6.9725 131a 1.1235 1.41

156 singlet∆E (eV): 7.23Osc. strength : 9.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 119a -0.1517 1.6
105a -7.4755 122a 0.3049 1.49
106a -7.3051 123a 0.3862 1.29
106a -7.3051 127a 0.7681 2.09
107a -7.1347 128a 0.8968 2.21
109a -6.6947 125a 0.6711 1.14
109a -6.6947 128a 0.8968 2.3
109a -6.6947 129a 0.9922 6.79
109a -6.6947 131a 1.1235 4.24
109a -6.6947 132a 1.2557 1.41

157 singlet∆E (eV): 7.24Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 113a -1.1008 7.79
99a -9.2338 114a -0.9139 12.39
99a -9.2338 115a -0.7097 12.15
99a -9.2338 116a -0.6204 6.2
99a -9.2338 117a -0.5083 1.31
99a -9.2338 118a -0.4789 3.57
100a -9.0542 113a -1.1008 8.88
100a -9.0542 114a -0.9139 1.26
101a -8.4957 115a -0.7097 1.77
101a -8.4957 116a -0.6204 1.55

158 singlet∆E (eV): 7.25Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.1347 124a 0.6134 4.17
107a -7.1347 125a 0.6711 1.2
107a -7.1347 129a 0.9922 1.94
109a -6.6947 127a 0.7681 1.23
109a -6.6947 128a 0.8968 3.77
109a -6.6947 129a 0.9922 5.05
110a -6.6699 127a 0.7681 4.9
110a -6.6699 128a 0.8968 17.18
110a -6.6699 129a 0.9922 33.35
111a -6.5609 128a 0.8968 1.16

159 singlet∆E (eV): 7.26Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 118a -0.4789 3.82
103a -8.1985 119a -0.1517 3.17
107a -7.1347 124a 0.6134 5.94
107a -7.1347 127a 0.7681 2.15
107a -7.1347 128a 0.8968 1.03
108a -6.9725 128a 0.8968 3.3
108a -6.9725 129a 0.9922 1.38
108a -6.9725 130a 1.0604 1.44
108a -6.9725 131a 1.1235 1.31
109a -6.6947 128a 0.8968 1.13

160 singlet∆E (eV): 7.26Osc. strength : 9.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 118a -0.4789 1.13
103a -8.1985 119a -0.1517 2.54
105a -7.4755 123a 0.3862 3.97
106a -7.3051 121a 0.2114 1.64
106a -7.3051 124a 0.6134 1.56
107a -7.1347 123a 0.3862 1.49
107a -7.1347 124a 0.6134 19.63
107a -7.1347 125a 0.6711 5.6
107a -7.1347 127a 0.7681 1.39
108a -6.9725 128a 0.8968 1.22

161 singlet∆E (eV): 7.27Osc. strength : 7.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 115a -0.7097 2.19
105a -7.4755 121a 0.2114 1.96
105a -7.4755 122a 0.3049 2.71
106a -7.3051 123a 0.3862 3.05
106a -7.3051 124a 0.6134 10.17
106a -7.3051 125a 0.6711 1.89
106a -7.3051 128a 0.8968 1.55
107a -7.1347 124a 0.6134 1.93
107a -7.1347 126a 0.7426 5.94
107a -7.1347 127a 0.7681 14.26

162 singlet∆E (eV): 7.27Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 114a -0.9139 3.52
99a -9.2338 115a -0.7097 22.57
99a -9.2338 116a -0.6204 1.79
99a -9.2338 118a -0.4789 1.6
100a -9.0542 113a -1.1008 3.12
100a -9.0542 115a -0.7097 2.23
101a -8.4957 116a -0.6204 3.79
101a -8.4957 117a -0.5083 15.96
101a -8.4957 118a -0.4789 14.44
103a -8.1985 119a -0.1517 2.99

163 singlet∆E (eV): 7.28Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 115a -0.7097 1.44
101a -8.4957 118a -0.4789 5.38
104a -8.1426 119a -0.1517 1.86
106a -7.3051 123a 0.3862 1.02
106a -7.3051 124a 0.6134 1.61
107a -7.1347 124a 0.6134 1.21
107a -7.1347 125a 0.6711 1.07
107a -7.1347 127a 0.7681 4
109a -6.6947 127a 0.7681 8.6
109a -6.6947 128a 0.8968 2.24

164 singlet∆E (eV): 7.28Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 117a -0.5083 1.6
103a -8.1985 119a -0.1517 28.4
103a -8.1985 120a 0.0441 1.04
105a -7.4755 122a 0.3049 1.67
106a -7.3051 125a 0.6711 2.94
106a -7.3051 127a 0.7681 2.73
106a -7.3051 129a 0.9922 1.21
107a -7.1347 124a 0.6134 1.04
107a -7.1347 125a 0.6711 2.43
107a -7.1347 126a 0.7426 1.48

165 singlet∆E (eV): 7.29Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 117a -0.5083 1.39
103a -8.1985 119a -0.1517 5.88
105a -7.4755 123a 0.3862 2.46
106a -7.3051 124a 0.6134 2.41
106a -7.3051 125a 0.6711 4.24
106a -7.3051 129a 0.9922 1.72
107a -7.1347 124a 0.6134 1.02
107a -7.1347 125a 0.6711 4.64
107a -7.1347 126a 0.7426 4.93
107a -7.1347 128a 0.8968 5.34

166 singlet∆E (eV): 7.30Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 113a -1.1008 17.03
99a -9.2338 114a -0.9139 2.96
99a -9.2338 115a -0.7097 25.8
99a -9.2338 117a -0.5083 2.29
100a -9.0542 113a -1.1008 4.4
100a -9.0542 115a -0.7097 8.42
100a -9.0542 116a -0.6204 1.33
100a -9.0542 117a -0.5083 3.96
101a -8.4957 117a -0.5083 1.69
103a -8.1985 119a -0.1517 9.32

167 singlet∆E (eV): 7.31Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 119a -0.1517 3.33
103a -8.1985 119a -0.1517 6.01
105a -7.4755 122a 0.3049 1.63
106a -7.3051 126a 0.7426 1.01
106a -7.3051 127a 0.7681 1.89
106a -7.3051 128a 0.8968 3.86
107a -7.1347 129a 0.9922 14.69
109a -6.6947 131a 1.1235 2.97
110a -6.6699 128a 0.8968 3.29
110a -6.6699 129a 0.9922 1.56

168 singlet∆E (eV): 7.32Osc. strength : 6.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 113a -1.1008 4.22
99a -9.2338 114a -0.9139 1.44
99a -9.2338 115a -0.7097 3.4
100a -9.0542 113a -1.1008 1.21
100a -9.0542 115a -0.7097 1.05
101a -8.4957 117a -0.5083 4.92
103a -8.1985 119a -0.1517 6.87
106a -7.3051 125a 0.6711 1.04
107a -7.1347 128a 0.8968 3.35
108a -6.9725 128a 0.8968 3.43

169 singlet∆E (eV): 7.32Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 117a -0.5083 1.18
102a -8.3527 119a -0.1517 4.27
105a -7.4755 123a 0.3862 1.7
105a -7.4755 124a 0.6134 2.3
105a -7.4755 125a 0.6711 1.58
105a -7.4755 126a 0.7426 6.11
105a -7.4755 127a 0.7681 6.13
106a -7.3051 123a 0.3862 1.51
106a -7.3051 125a 0.6711 4.18
106a -7.3051 126a 0.7426 2.2

170 singlet∆E (eV): 7.33Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 119a -0.1517 4.16
105a -7.4755 123a 0.3862 4.35
105a -7.4755 125a 0.6711 1.24
105a -7.4755 126a 0.7426 2.19
105a -7.4755 127a 0.7681 3.45
105a -7.4755 131a 1.1235 1.81
106a -7.3051 123a 0.3862 1.63
107a -7.1347 124a 0.6134 1.31
107a -7.1347 125a 0.6711 5.85
107a -7.1347 127a 0.7681 19.59

171 singlet∆E (eV): 7.34Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 119a -0.1517 3.58
103a -8.1985 119a -0.1517 1.14
105a -7.4755 127a 0.7681 1.04
106a -7.3051 124a 0.6134 4.83
106a -7.3051 127a 0.7681 3.33
107a -7.1347 124a 0.6134 1.27
107a -7.1347 125a 0.6711 1.33
107a -7.1347 127a 0.7681 1.85
107a -7.1347 128a 0.8968 5.5
107a -7.1347 131a 1.1235 1.18

172 singlet∆E (eV): 7.35Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 120a 0.0441 1.7
102a -8.3527 119a -0.1517 8.07
106a -7.3051 124a 0.6134 5.9
106a -7.3051 125a 0.6711 1.44
106a -7.3051 127a 0.7681 1.02
106a -7.3051 128a 0.8968 3.31
107a -7.1347 125a 0.6711 1.2
107a -7.1347 127a 0.7681 1.11
107a -7.1347 128a 0.8968 3.4
107a -7.1347 129a 0.9922 5.02

173 singlet∆E (eV): 7.36Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 119a -0.1517 1.06
105a -7.4755 123a 0.3862 1.09
105a -7.4755 124a 0.6134 1.87
106a -7.3051 124a 0.6134 2
106a -7.3051 125a 0.6711 17.12
106a -7.3051 127a 0.7681 1.65
106a -7.3051 129a 0.9922 3.73
106a -7.3051 131a 1.1235 1.04
107a -7.1347 124a 0.6134 2.37
107a -7.1347 125a 0.6711 1.18

174 singlet∆E (eV): 7.37Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 119a -0.1517 1.23
105a -7.4755 124a 0.6134 1.17
106a -7.3051 124a 0.6134 2.4
106a -7.3051 125a 0.6711 2.41
107a -7.1347 130a 1.0604 4.95
107a -7.1347 131a 1.1235 1.88
109a -6.6947 126a 0.7426 1.52
109a -6.6947 128a 0.8968 1.61
109a -6.6947 132a 1.2557 21.2
109a -6.6947 134a 1.4602 3.54

175 singlet∆E (eV): 7.38Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 120a 0.0441 5.24
102a -8.3527 119a -0.1517 45.69
105a -7.4755 125a 0.6711 1.16
105a -7.4755 127a 0.7681 1.57
106a -7.3051 124a 0.6134 12.27
106a -7.3051 126a 0.7426 2.04
106a -7.3051 127a 0.7681 1.44
107a -7.1347 126a 0.7426 1.13
107a -7.1347 127a 0.7681 1.08
107a -7.1347 132a 1.2557 2.22

176 singlet∆E (eV): 7.39Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 125a 0.6711 4.37
106a -7.3051 127a 0.7681 3.02
106a -7.3051 129a 0.9922 3.07
107a -7.1347 126a 0.7426 3.43
107a -7.1347 128a 0.8968 1.29
108a -6.9725 127a 0.7681 1.67
108a -6.9725 128a 0.8968 5.88
108a -6.9725 130a 1.0604 3.31
108a -6.9725 131a 1.1235 7.78
108a -6.9725 133a 1.3441 1.37

177 singlet∆E (eV): 7.39Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.3527 119a -0.1517 1.17
105a -7.4755 124a 0.6134 3.78
105a -7.4755 126a 0.7426 4.18
105a -7.4755 127a 0.7681 3.89
106a -7.3051 125a 0.6711 7.03
106a -7.3051 126a 0.7426 2.9
106a -7.3051 131a 1.1235 1.49
107a -7.1347 126a 0.7426 4.72
107a -7.1347 127a 0.7681 1.55
107a -7.1347 128a 0.8968 2.11

178 singlet∆E (eV): 7.42Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 124a 0.6134 3.95
105a -7.4755 126a 0.7426 4.39
105a -7.4755 127a 0.7681 6.55
106a -7.3051 125a 0.6711 5.41
106a -7.3051 127a 0.7681 5.06
106a -7.3051 129a 0.9922 1.02
106a -7.3051 131a 1.1235 1.53
107a -7.1347 126a 0.7426 3.39
107a -7.1347 127a 0.7681 6.33
107a -7.1347 129a 0.9922 1.66

179 singlet∆E (eV): 7.43Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 119a -0.1517 16.15
102a -8.3527 120a 0.0441 8.41
103a -8.1985 120a 0.0441 1.25
105a -7.4755 124a 0.6134 1.27
106a -7.3051 123a 0.3862 1.22
106a -7.3051 124a 0.6134 4.99
106a -7.3051 126a 0.7426 1.42
106a -7.3051 127a 0.7681 11.41
107a -7.1347 125a 0.6711 1.51
107a -7.1347 126a 0.7426 4.97

180 singlet∆E (eV): 7.43Osc. strength : 4.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 119a -0.1517 14.2
102a -8.3527 120a 0.0441 6.62
105a -7.4755 124a 0.6134 11.24
105a -7.4755 125a 0.6711 2.01
105a -7.4755 126a 0.7426 1.51
105a -7.4755 127a 0.7681 1.01
106a -7.3051 124a 0.6134 6.39
106a -7.3051 126a 0.7426 3.54
107a -7.1347 125a 0.6711 1.63
107a -7.1347 129a 0.9922 3.2

181 singlet∆E (eV): 7.44Osc. strength : 4.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 119a -0.1517 4.46
102a -8.3527 120a 0.0441 2.26
105a -7.4755 124a 0.6134 3.04
105a -7.4755 127a 0.7681 2.34
106a -7.3051 124a 0.6134 1.91
106a -7.3051 125a 0.6711 3.66
106a -7.3051 126a 0.7426 1.61
106a -7.3051 129a 0.9922 2.59
107a -7.1347 126a 0.7426 3.23
107a -7.1347 128a 0.8968 1.03

182 singlet∆E (eV): 7.44Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 114a -0.9139 2.53
99a -9.2338 116a -0.6204 3.55
99a -9.2338 117a -0.5083 2.38
100a -9.0542 113a -1.1008 8.77
100a -9.0542 114a -0.9139 1.95
100a -9.0542 116a -0.6204 2.57
100a -9.0542 117a -0.5083 1.12
101a -8.4957 119a -0.1517 6.91
102a -8.3527 120a 0.0441 2.88
105a -7.4755 120a 0.0441 1.4

183 singlet∆E (eV): 7.45Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 114a -0.9139 3.89
99a -9.2338 115a -0.7097 1.3
99a -9.2338 116a -0.6204 5.68
99a -9.2338 117a -0.5083 2.75
99a -9.2338 118a -0.4789 1.19
100a -9.0542 113a -1.1008 13.01
100a -9.0542 114a -0.9139 2.86
100a -9.0542 116a -0.6204 3.84
101a -8.4957 119a -0.1517 3
102a -8.3527 120a 0.0441 1.39

184 singlet∆E (eV): 7.45Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.2338 114a -0.9139 2.94
99a -9.2338 116a -0.6204 3.85
99a -9.2338 117a -0.5083 2.38
100a -9.0542 113a -1.1008 10.12
100a -9.0542 114a -0.9139 2.13
100a -9.0542 116a -0.6204 2.47
101a -8.4957 119a -0.1517 1.94
105a -7.4755 124a 0.6134 5.05
105a -7.4755 125a 0.6711 2.32
105a -7.4755 127a 0.7681 2.27

185 singlet∆E (eV): 7.46Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 119a -0.1517 2.68
105a -7.4755 123a 0.3862 1.02
105a -7.4755 124a 0.6134 4.73
105a -7.4755 125a 0.6711 3.58
105a -7.4755 127a 0.7681 1.23
106a -7.3051 127a 0.7681 6.28
106a -7.3051 129a 0.9922 1.75
107a -7.1347 128a 0.8968 1.9
108a -6.9725 125a 0.6711 1.27
108a -6.9725 126a 0.7426 2.45

186 singlet∆E (eV): 7.46Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 125a 0.6711 1.02
106a -7.3051 126a 0.7426 3.5
107a -7.1347 130a 1.0604 3.09
108a -6.9725 128a 0.8968 1.38
108a -6.9725 129a 0.9922 10.74
108a -6.9725 133a 1.3441 2.08
108a -6.9725 134a 1.4602 1.14
109a -6.6947 128a 0.8968 1.21
109a -6.6947 130a 1.0604 6.39
109a -6.6947 131a 1.1235 4.22

187 singlet∆E (eV): 7.48Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 125a 0.6711 1.34
106a -7.3051 124a 0.6134 1.78
107a -7.1347 131a 1.1235 1.02
108a -6.9725 128a 0.8968 5.96
108a -6.9725 129a 0.9922 1.42
108a -6.9725 131a 1.1235 7.86
109a -6.6947 133a 1.3441 4.12
109a -6.6947 135a 1.5702 3.2
109a -6.6947 137a 1.8702 1.2
110a -6.6699 129a 0.9922 4.1

188 singlet∆E (eV): 7.48Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -8.4957 119a -0.1517 1.4
105a -7.4755 124a 0.6134 4.19
105a -7.4755 126a 0.7426 1.81
106a -7.3051 125a 0.6711 1.68
106a -7.3051 126a 0.7426 2.41
106a -7.3051 127a 0.7681 6.5
106a -7.3051 130a 1.0604 1.13
107a -7.1347 124a 0.6134 2.64
107a -7.1347 126a 0.7426 1.18
107a -7.1347 128a 0.8968 1.89

189 singlet∆E (eV): 7.49Osc. strength : 5.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 124a 0.6134 1.2
106a -7.3051 124a 0.6134 1.66
106a -7.3051 125a 0.6711 2.28
106a -7.3051 126a 0.7426 3.66
106a -7.3051 127a 0.7681 6.02
107a -7.1347 128a 0.8968 1.41
107a -7.1347 130a 1.0604 6.46
108a -6.9725 128a 0.8968 2.75
108a -6.9725 130a 1.0604 2
108a -6.9725 131a 1.1235 1.05

190 singlet∆E (eV): 7.51Osc. strength : 8.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.4755 124a 0.6134 1.32
105a -7.4755 125a 0.6711 1.68
106a -7.3051 125a 0.6711 1.06
106a -7.3051 126a 0.7426 13.28
106a -7.3051 127a 0.7681 5.49
107a -7.1347 126a 0.7426 1.07
107a -7.1347 128a 0.8968 2.01
108a -6.9725 128a 0.8968 1.07
108a -6.9725 129a 0.9922 1.02
108a -6.9725 130a 1.0604 3

191 singlet∆E (eV): 7.51Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 126a 0.7426 8.67
106a -7.3051 127a 0.7681 3.85
106a -7.3051 130a 1.0604 2.35
108a -6.9725 130a 1.0604 2.02
108a -6.9725 133a 1.3441 1.2
110a -6.6699 133a 1.3441 3.95
110a -6.6699 134a 1.4602 3.43
110a -6.6699 135a 1.5702 1.05
111a -6.5609 134a 1.4602 11.63
111a -6.5609 135a 1.5702 16.34

192 singlet∆E (eV): 7.51Osc. strength : 9.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.1426 120a 0.0441 4.74
106a -7.3051 124a 0.6134 2.67
106a -7.3051 126a 0.7426 13.73
106a -7.3051 128a 0.8968 3.13
107a -7.1347 129a 0.9922 1.59
107a -7.1347 130a 1.0604 4.89
110a -6.6699 135a 1.5702 2.84
111a -6.5609 134a 1.4602 4.03
111a -6.5609 135a 1.5702 6.15
111a -6.5609 139a 1.9415 1.23

193 singlet∆E (eV): 7.52Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3077 113a -1.1008 1.52
103a -8.1985 120a 0.0441 1.09
104a -8.1426 120a 0.0441 5.43
105a -7.4755 125a 0.6711 3.14
105a -7.4755 126a 0.7426 1.69
106a -7.3051 124a 0.6134 5.48
106a -7.3051 126a 0.7426 14.99
106a -7.3051 127a 0.7681 1.59
106a -7.3051 128a 0.8968 1.95
106a -7.3051 130a 1.0604 4.29

194 singlet∆E (eV): 7.53Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3077 113a -1.1008 7.61
98a -9.3077 114a -0.9139 1.05
103a -8.1985 120a 0.0441 17.66
103a -8.1985 121a 0.2114 1.94
103a -8.1985 122a 0.3049 1.11
104a -8.1426 120a 0.0441 6.6
105a -7.4755 122a 0.3049 1.05
105a -7.4755 124a 0.6134 1.01
105a -7.4755 125a 0.6711 4.66
105a -7.4755 126a 0.7426 10.32

195 singlet∆E (eV): 7.54Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 120a 0.0441 2.06
104a -8.1426 119a -0.1517 1.39
104a -8.1426 120a 0.0441 63.29
105a -7.4755 125a 0.6711 1.12
105a -7.4755 126a 0.7426 3.34
108a -6.9725 132a 1.2557 1.67
111a -6.5609 135a 1.5702 2.48
112a -6.0613 140a 2.0854 1.22
112a -6.0613 142a 2.2424 1.61

196 singlet∆E (eV): 7.55Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3077 113a -1.1008 4.87
103a -8.1985 119a -0.1517 1.69
103a -8.1985 120a 0.0441 27.74
103a -8.1985 122a 0.3049 1.07
103a -8.1985 123a 0.3862 1.25
105a -7.4755 125a 0.6711 6.06
105a -7.4755 126a 0.7426 18.07
105a -7.4755 127a 0.7681 4.55
105a -7.4755 129a 0.9922 6.38
105a -7.4755 131a 1.1235 2.11

197 singlet∆E (eV): 7.55Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3077 113a -1.1008 50.53
98a -9.3077 114a -0.9139 6.08
98a -9.3077 116a -0.6204 1.92
98a -9.3077 117a -0.5083 1.16
99a -9.2338 113a -1.1008 3.76
103a -8.1985 120a 0.0441 13.85
105a -7.4755 124a 0.6134 2.46
110a -6.6699 135a 1.5702 1.03
111a -6.5609 135a 1.5702 2.24

198 singlet∆E (eV): 7.57Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.1985 120a 0.0441 1.64
104a -8.1426 120a 0.0441 4.8
106a -7.3051 130a 1.0604 10.79
108a -6.9725 129a 0.9922 7.48
108a -6.9725 131a 1.1235 5.78
108a -6.9725 132a 1.2557 20.52
108a -6.9725 133a 1.3441 1.49
108a -6.9725 134a 1.4602 5.85
108a -6.9725 135a 1.5702 1.74
109a -6.6947 133a 1.3441 1.15

199 singlet∆E (eV): 7.58Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.3051 130a 1.0604 6.28
107a -7.1347 130a 1.0604 2.01
108a -6.9725 129a 0.9922 1.93
108a -6.9725 131a 1.1235 2.03
108a -6.9725 132a 1.2557 3.61
108a -6.9725 134a 1.4602 1.94
108a -6.9725 135a 1.5702 2.45
109a -6.6947 129a 0.9922 1.93
109a -6.6947 130a 1.0604 3.92
109a -6.6947 132a 1.2557 8.98

200 singlet∆E (eV): 7.59Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.3077 113a -1.1008 1.65
103a -8.1985 120a 0.0441 4.09
103a -8.1985 122a 0.3049 1.27
106a -7.3051 125a 0.6711 1.2
106a -7.3051 130a 1.0604 6.68
107a -7.1347 130a 1.0604 2.46
107a -7.1347 133a 1.3441 1.18
108a -6.9725 129a 0.9922 3.15
108a -6.9725 131a 1.1235 3.92
108a -6.9725 132a 1.2557 1.49

Final results

Total Energy -2773.14776463 Eh
Final Single Point Energy -2773.06072957
CPCM Dielectric -0.06043555 Eh
Nuclear Repulsion 3184.85926652 Eh

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