GENERAL INFO

Title: /Principal_dataset/3e 3e-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328817
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H16N6O2S2
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 1.668880
S2 C20 1.668760
C3 H42 1.094308
C3 H41 1.093833
C3 H40 1.091538
C3 C11 1.496758
N4 H30 1.025766
N4 H29 1.008178
N4 C23 1.328489
N5 C17 1.334446
N5 H32 1.008973
N5 H31 1.020661
O6 C26 1.237119
O7 C16 1.235381
C8 C12 1.522565
C8 H35 1.094977
C8 C15 1.511097
C8 C25 1.506747
C9 C10 1.389885
C9 H36 1.085764
C9 C11 1.389168
C10 H37 1.083775
C10 C12 1.387458
C11 C13 1.395069
C12 C14 1.393613
C13 H38 1.086143
C13 C14 1.383264
C14 H39 1.084992
C15 C17 1.384534
C15 C16 1.416484
C16 N18 1.396880
C17 N19 1.370659
N18 H34 1.011674
N18 C20 1.342599
N19 C20 1.350844
N19 H28 1.011889
N21 H27 1.012458
N21 C23 1.372675
N21 C22 1.350382
C22 N24 1.343880
C23 C25 1.384169
N24 C26 1.395021
N24 H33 1.011723
C25 C26 1.416977

Solvation input

CPCM Dielectric -0.05892281Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1893.50133911 Eh
Nuclear Repulsion 2653.22608141 Eh
Electronic Energy -4546.72742052 Eh
One Electron Energy -7868.33535277 Eh
Two Electron Energy 3321.60793226 Eh
Potential Energy -3779.96172998 Eh
Kinetic Energy 1886.46039087 Eh
Virial Ratio 2.00373236

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.10712 5.18344 0.07632
y 18.25725 -17.88950 0.36775
z 11.70547 -11.23428 0.47118
μ [Debye] 1.53159

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 -69.585878 0.00 0 0.0000
1 singlet -69.433815 4.14 33374 299.638 4.54E-03 -2.11E-01 -1.37E-02 -4.87E-03 2.11E-01
2 singlet -69.433639 4.14 33412 299.293 1.64E-03 -1.17E-01 -4.77E-02 -1.19E-02 1.27E-01
3 singlet -69.431947 4.19 33784 296.001 4.32E-01 -2.00 -4.00E-01 -2.20E-01 2.05
4 singlet -69.420797 4.49 36231 276.010 4.07E-02 -1.89E-01 4.13E-01 4.04E-01 6.08E-01
5 singlet -69.418154 4.56 36811 271.660 4.82E-02 -1.18E-01 4.07E-01 5.01E-01 6.57E-01
6 singlet -69.410646 4.77 38459 260.020 2.11E-01 3.98E-01 -9.16E-01 -9.00E-01 1.34
7 singlet -69.408280 4.83 38978 256.556 1.16E-01 -3.45E-01 -7.98E-01 4.72E-01 9.90E-01
8 singlet -69.406175 4.89 39440 253.551 1.78E-01 -1.14 1.90E-01 -3.76E-01 1.21
9 singlet -69.402908 4.98 40157 249.024 1.25E-01 9.19E-01 4.33E-01 2.02E-02 1.01
10 singlet -69.401641 5.01 40435 247.311 3.81E-02 -2.08E-01 2.16E-01 4.68E-01 5.56E-01
11 singlet -69.400504 5.04 40685 245.794 9.12E-03 2.36E-01 1.32E-01 -1.61E-02 2.71E-01
12 singlet -69.399087 5.08 40996 243.930 2.31E-02 9.86E-02 4.06E-01 -1.07E-01 4.31E-01
13 singlet -69.398109 5.11 41210 242.659 2.98E-03 8.07E-02 -1.18E-01 -5.65E-02 1.54E-01
14 singlet -69.397661 5.12 41309 242.081 7.87E-04 2.00E-02 7.37E-02 -2.09E-02 7.92E-02
15 singlet -69.396872 5.14 41482 241.071 2.19E-03 -7.54E-02 -6.68E-02 -8.50E-02 1.31E-01
16 singlet -69.394990 5.19 41895 238.694 2.28E-02 4.09E-01 5.44E-02 9.45E-02 4.23E-01
17 singlet -69.394369 5.21 42031 237.920 1.87E-02 3.45E-01 1.23E-01 1.08E-01 3.83E-01
18 singlet -69.392505 5.26 42440 235.627 7.26E-02 -7.31E-01 -1.58E-01 5.74E-02 7.50E-01
19 singlet -69.391768 5.28 42602 234.732 1.83E-03 -6.66E-02 -6.02E-03 9.86E-02 1.19E-01
20 singlet -69.391285 5.30 42708 234.150 1.89E-02 3.61E-01 -1.05E-01 6.29E-02 3.81E-01
21 singlet -69.390690 5.31 42839 233.435 4.32E-02 -2.44E-01 -4.04E-01 -3.29E-01 5.76E-01
22 singlet -69.390353 5.32 42913 233.033 7.39E-02 6.74E-01 3.29E-01 5.43E-02 7.52E-01
23 singlet -69.389928 5.33 43006 232.528 1.63E-01 1.03 4.07E-01 7.89E-02 1.11
24 singlet -69.385121 5.46 44061 226.961 1.08E-01 3.69E-01 -4.68E-01 -6.73E-01 8.99E-01
25 singlet -69.383874 5.50 44335 225.559 2.93E-03 1.33E-01 6.18E-02 -1.28E-02 1.47E-01
26 singlet -69.382701 5.53 44592 224.257 4.55E-02 -5.39E-01 -1.81E-01 -1.10E-01 5.79E-01
27 singlet -69.380601 5.59 45053 221.963 8.93E-03 1.12E-02 -2.28E-01 -1.13E-01 2.55E-01
28 singlet -69.380102 5.60 45163 221.425 1.32E-01 -1.07E-01 7.55E-01 -6.17E-01 9.81E-01
29 singlet -69.379202 5.62 45360 220.460 1.38E-02 -6.49E-03 -3.14E-01 -3.85E-02 3.16E-01
30 singlet -69.378646 5.64 45482 219.869 1.12E-02 1.00E-01 -7.58E-02 -2.56E-01 2.85E-01
31 singlet -69.378538 5.64 45506 219.754 9.79E-03 2.25E-01 3.72E-02 -1.35E-01 2.66E-01
32 singlet -69.377536 5.67 45726 218.698 2.10E-04 -1.03E-02 3.74E-02 -2.71E-03 3.89E-02
33 singlet -69.377149 5.68 45811 218.292 2.06E-02 -2.56E-01 -2.16E-01 -1.88E-01 3.84E-01
34 singlet -69.376683 5.69 45913 217.806 5.45E-03 -1.43E-01 1.21E-01 -6.29E-02 1.97E-01
35 singlet -69.376127 5.71 46035 217.228 8.59E-03 1.29E-04 2.47E-01 -1.03E-02 2.47E-01
36 singlet -69.375397 5.73 46195 216.475 9.04E-03 6.06E-02 -8.96E-02 -2.29E-01 2.53E-01
37 singlet -69.375061 5.74 46269 216.130 1.64E-03 7.27E-02 -3.35E-02 -7.25E-02 1.08E-01
38 singlet -69.374401 5.75 46414 215.455 4.79E-03 1.70E-01 6.90E-02 -1.50E-02 1.84E-01
39 singlet -69.372638 5.80 46801 213.674 7.34E-03 -1.44E-01 -1.56E-01 7.98E-02 2.27E-01
40 singlet -69.372377 5.81 46858 213.413 2.20E-02 3.69E-01 1.12E-01 -7.58E-02 3.93E-01
41 singlet -69.371316 5.84 47091 212.358 3.59E-03 1.58E-01 1.02E-02 -4.12E-03 1.58E-01
42 singlet -69.371028 5.85 47154 212.073 2.10E-02 8.74E-02 -3.48E-01 -1.32E-01 3.83E-01
43 singlet -69.370268 5.87 47321 211.325 4.53E-03 -8.34E-02 1.01E-01 -1.19E-01 1.77E-01
44 singlet -69.368193 5.92 47776 209.311 5.20E-02 -1.82E-01 5.50E-01 -1.49E-01 5.98E-01
45 singlet -69.367293 5.95 47974 208.449 3.01E-02 1.01E-01 -4.28E-01 -1.14E-01 4.54E-01
46 singlet -69.366457 5.97 48157 207.655 7.35E-02 -2.65E-01 2.64E-01 -6.01E-01 7.09E-01
47 singlet -69.365800 5.99 48301 207.036 4.84E-02 -1.31E-01 4.27E-01 -3.61E-01 5.74E-01
48 singlet -69.364941 6.01 48490 206.230 3.01E-02 -2.09E-01 3.98E-01 -4.73E-02 4.52E-01
49 singlet -69.364403 6.03 48608 205.730 1.99E-03 7.12E-02 -5.79E-02 -7.13E-02 1.16E-01
50 singlet -69.364148 6.03 48664 205.493 5.75E-03 9.83E-03 -3.68E-02 -1.93E-01 1.97E-01
51 singlet -69.363529 6.05 48800 204.921 3.79E-03 -1.53E-01 -2.27E-03 4.59E-02 1.60E-01
52 singlet -69.363169 6.06 48879 204.590 1.32E-02 -1.23E-01 -4.85E-02 2.67E-01 2.98E-01
53 singlet -69.363035 6.06 48908 204.466 1.66E-02 -2.49E-01 1.64E-01 1.50E-01 3.34E-01
54 singlet -69.362672 6.07 48988 204.133 1.21E-03 -2.94E-02 8.17E-02 -2.52E-02 9.04E-02
55 singlet -69.362403 6.08 49047 203.888 1.83E-03 3.91E-02 9.53E-02 -4.11E-02 1.10E-01
56 singlet -69.362010 6.09 49133 203.530 5.62E-03 1.17E-01 8.88E-02 1.26E-01 1.94E-01
57 singlet -69.361269 6.11 49296 202.859 4.21E-03 -2.19E-02 1.66E-01 3.02E-03 1.67E-01
58 singlet -69.360737 6.13 49413 202.379 8.34E-03 1.36E-01 1.52E-01 -1.17E-01 2.35E-01
59 singlet -69.360306 6.14 49507 201.993 4.30E-02 -1.44E-01 4.90E-01 -1.58E-01 5.35E-01
60 singlet -69.359297 6.17 49729 201.093 9.53E-03 1.33E-01 3.36E-02 2.10E-01 2.51E-01
61 singlet -69.358972 6.17 49800 200.805 2.30E-02 -1.26E-01 2.73E-01 2.47E-01 3.90E-01
62 singlet -69.358698 6.18 49860 200.563 1.77E-02 -3.29E-01 -2.75E-02 -8.76E-02 3.41E-01
63 singlet -69.358526 6.19 49898 200.411 1.26E-02 -5.93E-02 -1.14E-01 -2.58E-01 2.88E-01
64 singlet -69.358041 6.20 50004 199.985 5.25E-03 -3.20E-02 1.25E-01 -1.33E-01 1.85E-01
65 singlet -69.357494 6.21 50124 199.506 1.23E-02 1.00E-01 1.23E-01 -2.35E-01 2.84E-01
66 singlet -69.356994 6.23 50234 199.069 2.04E-02 9.19E-02 -3.09E-01 -1.72E-01 3.66E-01
67 singlet -69.356852 6.23 50265 198.946 2.05E-04 -1.03E-03 6.59E-04 3.67E-02 3.67E-02
68 singlet -69.356136 6.25 50423 198.326 1.24E-02 7.67E-02 -1.10E-01 -2.51E-01 2.84E-01
69 singlet -69.355499 6.27 50562 197.778 1.56E-02 -2.83E-01 8.70E-02 -1.18E-01 3.18E-01
70 singlet -69.354040 6.31 50882 196.533 3.23E-03 1.13E-01 -3.00E-02 8.50E-02 1.44E-01
71 singlet -69.353273 6.33 51051 195.886 1.14E-03 1.97E-02 4.92E-02 6.76E-02 8.59E-02
72 singlet -69.353103 6.33 51088 195.742 2.43E-03 -8.42E-02 2.32E-02 -8.97E-02 1.25E-01
73 singlet -69.352501 6.35 51220 195.238 7.81E-03 -3.52E-02 -2.05E-01 -8.22E-02 2.24E-01
74 singlet -69.352211 6.36 51284 194.995 4.16E-02 -2.94E-01 -4.05E-01 -1.25E-01 5.16E-01
75 singlet -69.351643 6.37 51409 194.522 3.15E-02 3.05E-01 -3.11E-01 -1.07E-01 4.49E-01
76 singlet -69.351534 6.38 51432 194.432 9.54E-03 1.42E-01 -1.95E-01 5.09E-02 2.47E-01
77 singlet -69.350908 6.39 51570 193.913 7.42E-04 6.81E-02 5.34E-03 -8.14E-03 6.88E-02
78 singlet -69.350647 6.40 51627 193.699 3.70E-03 -1.26E-01 3.99E-02 7.76E-02 1.53E-01
79 singlet -69.348839 6.45 52024 192.222 5.77E-03 -1.63E-01 7.64E-02 6.36E-02 1.91E-01
80 singlet -69.348670 6.45 52061 192.085 6.34E-04 -3.25E-02 -4.36E-02 3.24E-02 6.33E-02
81 singlet -69.348473 6.46 52104 191.925 3.26E-03 -1.35E-01 2.41E-02 4.08E-02 1.43E-01
82 singlet -69.347251 6.49 52373 190.942 4.59E-02 5.31E-01 6.41E-02 -4.38E-02 5.37E-01
83 singlet -69.346985 6.50 52431 190.729 2.53E-02 -3.65E-02 -3.89E-01 -7.89E-02 3.99E-01
84 singlet -69.346618 6.51 52511 190.437 8.76E-04 2.51E-02 5.93E-02 -3.65E-02 7.40E-02
85 singlet -69.346482 6.51 52541 190.329 1.58E-02 -2.35E-01 2.03E-02 -2.08E-01 3.15E-01
86 singlet -69.345930 6.53 52662 189.891 7.31E-04 5.28E-02 -4.20E-02 -3.12E-03 6.76E-02
87 singlet -69.345435 6.54 52771 189.500 2.87E-02 4.02E-01 1.31E-01 -6.61E-03 4.23E-01
88 singlet -69.345006 6.55 52865 189.162 1.87E-02 1.94E-02 -2.65E-01 -2.14E-01 3.41E-01
89 singlet -69.344483 6.57 52980 188.753 2.94E-02 -3.72E-01 7.91E-02 -1.93E-01 4.27E-01
90 singlet -69.344053 6.58 53074 188.417 9.79E-02 -7.26E-01 8.43E-02 -2.69E-01 7.79E-01
91 singlet -69.343905 6.58 53107 188.302 1.52E-01 -9.37E-01 -1.85E-01 -1.87E-01 9.73E-01
92 singlet -69.342620 6.62 53389 187.307 4.82E-02 1.55E-03 -5.45E-01 -6.06E-03 5.45E-01
93 singlet -69.342195 6.63 53482 186.980 2.83E-03 -1.08E-01 -6.88E-02 -3.03E-02 1.32E-01
94 singlet -69.340810 6.67 53786 185.923 8.96E-02 1.54E-01 6.33E-01 -3.51E-01 7.40E-01
95 singlet -69.340534 6.68 53847 185.714 1.96E-02 -3.13E-01 1.48E-01 -4.49E-03 3.46E-01
96 singlet -69.339995 6.69 53965 185.307 7.04E-02 1.82E-01 2.54E-01 -5.75E-01 6.55E-01
97 singlet -69.339713 6.70 54027 185.095 4.53E-01 -1.29E-01 -1.46 7.73E-01 1.66
98 singlet -69.339031 6.72 54177 184.583 7.46E-02 1.60E-01 6.34E-01 -1.57E-01 6.73E-01
99 singlet -69.338825 6.72 54222 184.429 5.61E-02 2.65E-01 -3.95E-01 3.37E-01 5.83E-01
100 singlet -69.338584 6.73 54275 184.250 2.20E-03 -3.84E-02 1.08E-01 8.38E-03 1.15E-01
101 singlet -69.338251 6.74 54348 184.002 1.55E-03 -2.35E-02 6.04E-02 7.23E-02 9.71E-02
102 singlet -69.338120 6.74 54376 183.905 1.59E-01 1.79E-01 8.42E-01 -4.72E-01 9.82E-01
103 singlet -69.337972 6.75 54409 183.795 9.05E-02 -1.25E-01 -5.96E-01 4.20E-01 7.40E-01
104 singlet -69.337111 6.77 54598 183.159 7.39E-02 4.01E-01 -5.09E-01 1.60E-01 6.67E-01
105 singlet -69.336961 6.77 54631 183.048 2.84E-02 3.59E-01 8.22E-02 1.89E-01 4.14E-01
106 singlet -69.336763 6.78 54674 182.903 3.01E-04 -2.91E-02 3.06E-02 -5.17E-03 4.25E-02
107 singlet -69.336546 6.78 54722 182.744 1.10E-02 2.25E-01 1.91E-02 1.24E-01 2.58E-01
108 singlet -69.336224 6.79 54793 182.508 7.22E-03 -1.72E-01 5.39E-02 1.03E-01 2.08E-01
109 singlet -69.335978 6.80 54847 182.329 2.23E-03 3.42E-02 -7.60E-02 8.02E-02 1.15E-01
110 singlet -69.335861 6.80 54872 182.243 5.83E-02 9.05E-02 -4.89E-01 3.20E-01 5.91E-01
111 singlet -69.335261 6.82 55004 181.807 5.24E-02 1.42E-01 -5.19E-01 1.53E-01 5.60E-01
112 singlet -69.334740 6.83 55118 181.430 3.06E-02 -3.85E-01 -1.71E-01 7.07E-02 4.27E-01
113 singlet -69.334537 6.84 55163 181.283 3.30E-02 2.16E-01 -7.14E-02 -3.81E-01 4.44E-01
114 singlet -69.334001 6.85 55280 180.898 1.14E-02 -1.28E-02 -1.17E-01 -2.32E-01 2.60E-01
115 singlet -69.333468 6.87 55397 180.516 2.75E-01 6.06E-01 -1.12 -6.63E-02 1.27
116 singlet -69.333219 6.88 55452 180.338 5.61E-02 -3.50E-02 2.84E-01 -5.01E-01 5.77E-01
117 singlet -69.332993 6.88 55502 180.176 2.32E-01 2.38E-01 -9.54E-01 -6.38E-01 1.17
118 singlet -69.332609 6.89 55586 179.903 1.11E-01 4.51E-01 -5.83E-01 3.42E-01 8.13E-01
119 singlet -69.332250 6.90 55665 179.649 4.06E-01 -3.04E-01 1.40 5.74E-01 1.55
120 singlet -69.331985 6.91 55723 179.461 9.96E-02 4.08E-01 1.32E-01 6.36E-01 7.67E-01
121 singlet -69.331621 6.92 55803 179.204 3.04E-02 -3.14E-02 -1.63E-01 -3.89E-01 4.23E-01
122 singlet -69.331339 6.93 55865 179.006 1.62E-02 -1.32E-01 2.26E-01 -1.63E-01 3.09E-01
123 singlet -69.331194 6.93 55897 178.903 7.28E-02 6.49E-02 -1.68E-02 6.51E-01 6.54E-01
124 singlet -69.330494 6.95 56050 178.413 3.23E-03 9.47E-02 -2.44E-02 -9.71E-02 1.37E-01
125 singlet -69.329980 6.96 56163 178.055 2.04E-02 6.29E-02 2.69E-02 -3.39E-01 3.46E-01
126 singlet -69.329572 6.97 56253 177.771 2.89E-02 2.17E-01 -1.61E-01 -3.10E-01 4.11E-01
127 singlet -69.328463 7.00 56496 177.006 3.64E-02 -2.98E-02 4.54E-01 7.20E-02 4.60E-01
128 singlet -69.328392 7.01 56511 176.957 3.69E-03 3.39E-02 1.38E-01 3.45E-02 1.46E-01
129 singlet -69.328007 7.02 56596 176.693 4.18E-03 6.23E-02 1.17E-01 8.20E-02 1.56E-01
130 singlet -69.326604 7.06 56904 175.737 3.88E-02 -4.57E-01 1.97E-02 -1.22E-01 4.74E-01
131 singlet -69.326303 7.06 56970 175.533 2.51E-02 -2.46E-01 -2.16E-01 1.95E-01 3.81E-01
132 singlet -69.325658 7.08 57112 175.097 1.11E-02 1.06E-01 2.26E-01 3.59E-02 2.53E-01
133 singlet -69.325398 7.09 57169 174.923 7.03E-03 -4.81E-02 -1.79E-01 -7.61E-02 2.01E-01
134 singlet -69.325113 7.10 57231 174.732 4.03E-03 2.03E-02 2.47E-02 -1.48E-01 1.52E-01
135 singlet -69.324710 7.11 57320 174.462 2.14E-03 9.06E-02 5.01E-02 3.95E-02 1.10E-01
136 singlet -69.324509 7.11 57364 174.328 9.45E-03 1.98E-02 1.58E-01 -1.69E-01 2.33E-01
137 singlet -69.324386 7.12 57391 174.246 1.86E-02 1.69E-01 5.31E-02 -2.74E-01 3.26E-01
138 singlet -69.323672 7.13 57547 173.772 1.69E-03 6.48E-02 4.23E-02 6.10E-02 9.85E-02
139 singlet -69.323328 7.14 57623 173.543 1.50E-02 1.03E-01 -1.04E-02 2.74E-01 2.93E-01
140 singlet -69.323194 7.15 57652 173.455 3.01E-02 -3.42E-01 -1.76E-01 1.52E-01 4.14E-01
141 singlet -69.323009 7.15 57693 173.333 3.83E-03 -9.03E-02 -2.77E-02 -1.13E-01 1.47E-01
142 singlet -69.322953 7.15 57705 173.296 1.13E-02 -6.48E-02 1.60E-01 -1.86E-01 2.54E-01
143 singlet -69.322173 7.18 57876 172.784 6.18E-02 -5.92E-01 1.04E-02 -3.25E-02 5.93E-01
144 singlet -69.321353 7.20 58056 172.248 1.08E-02 -1.01E-01 -2.22E-01 4.50E-02 2.48E-01
145 singlet -69.321007 7.21 58132 172.023 1.69E-02 3.34E-02 3.08E-01 -7.45E-03 3.10E-01
146 singlet -69.320970 7.21 58141 171.999 3.79E-02 7.15E-03 -4.50E-01 1.07E-01 4.63E-01
147 singlet -69.320896 7.21 58157 171.951 7.97E-02 5.95E-02 6.19E-01 2.51E-01 6.71E-01
148 singlet -69.320443 7.22 58256 171.657 2.69E-02 -8.21E-03 -3.74E-01 -1.08E-01 3.89E-01
149 singlet -69.320257 7.23 58297 171.537 1.20E-02 -1.14E-01 -2.32E-01 -2.50E-02 2.60E-01
150 singlet -69.319591 7.25 58443 171.109 1.05E-02 2.08E-01 1.20E-01 -3.62E-02 2.43E-01
151 singlet -69.319376 7.25 58490 170.970 5.92E-02 3.21E-01 -4.73E-01 -7.48E-02 5.77E-01
152 singlet -69.319316 7.25 58504 170.932 1.54E-02 1.12E-01 -2.72E-01 -2.10E-03 2.95E-01
153 singlet -69.318868 7.27 58602 170.645 3.00E-03 -4.28E-02 -1.21E-01 -1.64E-02 1.29E-01
154 singlet -69.318734 7.27 58631 170.559 1.88E-02 -2.59E-01 1.96E-01 6.68E-03 3.25E-01
155 singlet -69.318385 7.28 58708 170.337 3.47E-03 -8.31E-02 -9.80E-03 -1.11E-01 1.39E-01
156 singlet -69.318120 7.29 58766 170.168 4.86E-03 1.51E-01 -4.03E-02 5.23E-02 1.65E-01
157 singlet -69.318017 7.29 58789 170.103 3.17E-02 3.68E-01 6.15E-02 1.94E-01 4.21E-01
158 singlet -69.317785 7.30 58839 169.956 5.29E-03 1.01E-01 -4.59E-02 -1.31E-01 1.72E-01
159 singlet -69.317468 7.30 58909 169.755 1.30E-02 -1.67E-01 1.05E-01 -1.83E-01 2.69E-01
160 singlet -69.317318 7.31 58942 169.660 1.17E-02 -1.76E-01 1.85E-01 1.37E-02 2.56E-01
161 singlet -69.317224 7.31 58963 169.601 1.26E-02 -1.67E-01 5.15E-02 1.99E-01 2.65E-01
162 singlet -69.317067 7.31 58997 169.502 8.94E-03 1.39E-02 2.10E-01 -7.34E-02 2.23E-01
163 singlet -69.316736 7.32 59070 169.293 1.84E-02 -1.51E-01 2.77E-01 -5.18E-02 3.20E-01
164 singlet -69.316186 7.34 59190 168.948 1.88E-02 2.76E-01 -1.68E-01 5.83E-03 3.23E-01
165 singlet -69.315851 7.35 59264 168.739 6.90E-03 -1.35E-01 1.00E-02 -1.40E-01 1.95E-01
166 singlet -69.315530 7.36 59334 168.538 6.01E-03 -6.67E-02 -1.35E-01 -1.02E-01 1.82E-01
167 singlet -69.315350 7.36 59374 168.426 3.41E-02 -6.22E-02 -1.37E-01 -4.08E-01 4.35E-01
168 singlet -69.315164 7.37 59415 168.310 1.62E-02 -9.80E-02 2.77E-01 5.98E-02 3.00E-01
169 singlet -69.314875 7.37 59478 168.131 6.52E-03 -9.44E-02 1.64E-01 1.58E-02 1.90E-01
170 singlet -69.314505 7.38 59559 167.901 7.86E-04 -3.34E-02 2.08E-02 -5.28E-02 6.59E-02
171 singlet -69.314283 7.39 59608 167.764 8.06E-03 8.76E-02 5.62E-02 1.83E-01 2.10E-01
172 singlet -69.313552 7.41 59768 167.314 3.17E-03 -2.10E-02 -1.05E-01 -7.63E-02 1.32E-01
173 singlet -69.313185 7.42 59849 167.089 4.71E-03 5.81E-03 -9.11E-02 -1.32E-01 1.61E-01
174 singlet -69.313147 7.42 59857 167.065 1.52E-02 -2.88E-01 -2.20E-02 2.27E-02 2.89E-01
175 singlet -69.312788 7.43 59936 166.846 6.31E-03 -1.23E-01 -4.59E-02 -1.31E-01 1.86E-01
176 singlet -69.312659 7.43 59965 166.767 2.71E-02 1.28E-01 2.19E-01 -2.90E-01 3.85E-01
177 singlet -69.312240 7.45 60056 166.512 3.49E-03 1.08E-01 -8.26E-02 -2.26E-02 1.38E-01
178 singlet -69.311950 7.45 60120 166.335 1.13E-03 2.55E-02 4.78E-02 -5.73E-02 7.89E-02
179 singlet -69.311865 7.46 60139 166.284 5.11E-03 1.57E-01 5.59E-02 1.92E-03 1.67E-01
180 singlet -69.311552 7.46 60207 166.094 2.21E-04 3.24E-02 -4.25E-03 -1.17E-02 3.47E-02
181 singlet -69.311348 7.47 60252 165.971 4.96E-02 -1.48E-01 4.98E-01 -3.02E-02 5.20E-01
182 singlet -69.310723 7.49 60389 165.594 3.15E-02 -2.53E-01 -3.17E-01 8.63E-02 4.14E-01
183 singlet -69.310252 7.50 60493 165.311 4.46E-02 4.45E-01 2.05E-01 5.16E-02 4.92E-01
184 singlet -69.309973 7.51 60554 165.144 1.42E-02 -2.23E-01 1.12E-01 -1.20E-01 2.78E-01
185 singlet -69.309692 7.52 60616 164.975 7.52E-03 -1.86E-01 7.81E-02 8.51E-03 2.02E-01
186 singlet -69.309440 7.52 60671 164.825 3.85E-04 3.35E-02 -9.74E-03 2.94E-02 4.57E-02
187 singlet -69.308939 7.54 60781 164.527 1.83E-03 -7.10E-02 -4.92E-02 -4.94E-02 9.95E-02
188 singlet -69.308356 7.55 60909 164.181 3.42E-02 4.03E-01 1.34E-01 6.59E-02 4.30E-01
189 singlet -69.308249 7.55 60932 164.118 9.34E-03 -1.42E-01 -9.62E-02 -1.44E-01 2.24E-01
190 singlet -69.307950 7.56 60998 163.941 4.99E-02 -5.05E-01 1.72E-03 -1.17E-01 5.19E-01
191 singlet -69.307619 7.57 61071 163.746 1.88E-03 7.32E-02 6.85E-02 -1.10E-02 1.00E-01
192 singlet -69.307273 7.58 61147 163.543 2.21E-03 9.15E-02 -3.76E-03 5.94E-02 1.09E-01
193 singlet -69.307207 7.58 61161 163.504 2.86E-03 -9.36E-03 -1.41E-02 -1.23E-01 1.24E-01
194 singlet -69.306601 7.60 61294 163.149 3.51E-03 5.90E-02 1.16E-01 4.26E-02 1.37E-01
195 singlet -69.306373 7.61 61344 163.016 2.26E-03 -9.93E-03 8.64E-02 -6.76E-02 1.10E-01
196 singlet -69.306331 7.61 61353 162.992 1.53E-03 2.10E-04 -4.41E-02 7.93E-02 9.08E-02
197 singlet -69.306177 7.61 61387 162.902 3.53E-03 -1.30E-01 -1.12E-02 4.20E-02 1.37E-01
198 singlet -69.305204 7.64 61601 162.338 1.55E-03 6.99E-02 -4.94E-02 3.16E-02 9.12E-02
199 singlet -69.305149 7.64 61613 162.305 9.20E-03 2.06E-01 7.51E-02 -2.98E-02 2.21E-01
200 singlet -69.304775 7.65 61695 162.090 6.84E-03 -1.57E-01 -1.04E-01 -2.74E-02 1.91E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.14Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 101a -1.0561 5.74
96a -6.7451 102a -0.8397 4.66
97a -6.6670 102a -0.8397 30.03
97a -6.6670 103a -0.6273 1.5
98a -6.6504 101a -1.0561 49.78
98a -6.6504 102a -0.8397 1.51
99a -6.4605 101a -1.0561 3.12
100a -6.0145 101a -1.0561 1.2

2 singlet∆E (eV): 4.14Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 101a -1.0561 4.74
96a -6.7451 102a -0.8397 1.76
97a -6.6670 101a -1.0561 51.23
97a -6.6670 102a -0.8397 5.68
98a -6.6504 102a -0.8397 31.28
98a -6.6504 103a -0.6273 1.57
99a -6.4605 102a -0.8397 1.4

3 singlet∆E (eV): 4.19Osc. strength : 4.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.0145 101a -1.0561 95.13

4 singlet∆E (eV): 4.49Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.4605 101a -1.0561 1.2
100a -6.0145 102a -0.8397 61.98
100a -6.0145 103a -0.6273 32.54

5 singlet∆E (eV): 4.56Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.0145 102a -0.8397 33.95
100a -6.0145 103a -0.6273 61.78

6 singlet∆E (eV): 4.77Osc. strength : 2.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 101a -1.0561 1.89
98a -6.6504 101a -1.0561 1.63
99a -6.4605 101a -1.0561 90.4

7 singlet∆E (eV): 4.83Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 1.37
90a -8.2879 102a -0.8397 1.12
93a -7.3301 103a -0.6273 2.85
99a -6.4605 102a -0.8397 5.74
100a -6.0145 104a -0.3785 84.16

8 singlet∆E (eV): 4.89Osc. strength : 1.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0509 104a -0.3785 1.18
96a -6.7451 101a -1.0561 1.12
99a -6.4605 102a -0.8397 59.93
99a -6.4605 103a -0.6273 27.64
100a -6.0145 104a -0.3785 2.32

9 singlet∆E (eV): 4.98Osc. strength : 1.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6504 102a -0.8397 1.55
99a -6.4605 102a -0.8397 25.02
99a -6.4605 103a -0.6273 59.83
100a -6.0145 104a -0.3785 3.08

10 singlet∆E (eV): 5.01Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 1.01
96a -6.7451 101a -1.0561 70.12
97a -6.6670 101a -1.0561 8.33
98a -6.6504 101a -1.0561 13.74
99a -6.4605 103a -0.6273 1.47

11 singlet∆E (eV): 5.04Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.4605 108a 0.1046 1.63
100a -6.0145 105a -0.1686 92.12

12 singlet∆E (eV): 5.08Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 103a -0.6273 1.12
96a -6.7451 103a -0.6273 1.6
97a -6.6670 102a -0.8397 1.18
97a -6.6670 103a -0.6273 11.11
97a -6.6670 104a -0.3785 1.59
98a -6.6504 102a -0.8397 2.63
98a -6.6504 103a -0.6273 26.16
98a -6.6504 104a -0.3785 3.22
99a -6.4605 104a -0.3785 6.12
100a -6.0145 105a -0.1686 1.51

13 singlet∆E (eV): 5.11Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.6670 102a -0.8397 1.23
97a -6.6670 103a -0.6273 11.26
98a -6.6504 102a -0.8397 1.22
98a -6.6504 103a -0.6273 13.24
98a -6.6504 104a -0.3785 3.42
99a -6.4605 103a -0.6273 2.12
99a -6.4605 104a -0.3785 4.19
100a -6.0145 106a -0.1208 56.53

14 singlet∆E (eV): 5.12Osc. strength : 7.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 102a -0.8397 1.53
98a -6.6504 102a -0.8397 1.25
98a -6.6504 103a -0.6273 3.88
99a -6.4605 104a -0.3785 5.85
99a -6.4605 106a -0.1208 1.02
99a -6.4605 108a 0.1046 1.21
100a -6.0145 106a -0.1208 3.48
100a -6.0145 107a -0.0775 71.67

15 singlet∆E (eV): 5.14Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1127 103a -0.6273 1.3
95a -7.0509 103a -0.6273 1.71
96a -6.7451 102a -0.8397 1.19
96a -6.7451 103a -0.6273 1.68
97a -6.6670 103a -0.6273 12.8
97a -6.6670 104a -0.3785 10.64
98a -6.6504 102a -0.8397 3.4
98a -6.6504 103a -0.6273 18.25
98a -6.6504 104a -0.3785 2
99a -6.4605 104a -0.3785 28.54

16 singlet∆E (eV): 5.19Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0509 103a -0.6273 2.01
96a -6.7451 102a -0.8397 10.21
96a -6.7451 103a -0.6273 1.91
97a -6.6670 102a -0.8397 10.35
97a -6.6670 103a -0.6273 19.05
97a -6.6670 104a -0.3785 6.85
98a -6.6504 103a -0.6273 6.74
98a -6.6504 104a -0.3785 6.6
99a -6.4605 104a -0.3785 26.34
100a -6.0145 107a -0.0775 2.48

17 singlet∆E (eV): 5.21Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0509 103a -0.6273 1.18
96a -6.7451 102a -0.8397 35.12
96a -6.7451 103a -0.6273 14.61
97a -6.6670 102a -0.8397 2.74
97a -6.6670 103a -0.6273 6.13
98a -6.6504 102a -0.8397 9.94
98a -6.6504 103a -0.6273 2.92
98a -6.6504 104a -0.3785 7.08
99a -6.4605 104a -0.3785 10.19

18 singlet∆E (eV): 5.26Osc. strength : 7.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 105a -0.1686 2.05
94a -7.2214 107a -0.0775 4.01
95a -7.0509 101a -1.0561 9.88
95a -7.0509 103a -0.6273 1.03
95a -7.0509 107a -0.0775 1.13
96a -6.7451 101a -1.0561 1
96a -6.7451 102a -0.8397 1.04
96a -6.7451 103a -0.6273 23.36
96a -6.7451 104a -0.3785 7.76
96a -6.7451 106a -0.1208 3.99

19 singlet∆E (eV): 5.28Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 103a -0.6273 1.76
97a -6.6670 101a -1.0561 24.19
97a -6.6670 102a -0.8397 37.96
97a -6.6670 103a -0.6273 3.81
97a -6.6670 104a -0.3785 1.38
98a -6.6504 101a -1.0561 16.56
98a -6.6504 102a -0.8397 8.17
98a -6.6504 103a -0.6273 1.11
98a -6.6504 104a -0.3785 1.35

20 singlet∆E (eV): 5.30Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 105a -0.1686 1.47
94a -7.2214 107a -0.0775 2.47
95a -7.0509 101a -1.0561 8.93
95a -7.0509 107a -0.0775 1.08
96a -6.7451 101a -1.0561 1.7
96a -6.7451 103a -0.6273 25.6
96a -6.7451 104a -0.3785 1.6
96a -6.7451 106a -0.1208 5.13
97a -6.6670 101a -1.0561 3.52
97a -6.6670 102a -0.8397 3.98

21 singlet∆E (eV): 5.31Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0509 101a -1.0561 5.24
96a -6.7451 105a -0.1686 1.51
98a -6.6504 105a -0.1686 1.04
99a -6.4605 105a -0.1686 12.67
99a -6.4605 106a -0.1208 3.79
99a -6.4605 107a -0.0775 2.97
100a -6.0145 108a 0.1046 64.01

22 singlet∆E (eV): 5.32Osc. strength : 7.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 102a -0.8397 2.88
95a -7.0509 101a -1.0561 26.31
96a -6.7451 101a -1.0561 5.38
96a -6.7451 102a -0.8397 26.95
96a -6.7451 103a -0.6273 8.84
96a -6.7451 104a -0.3785 2.1
97a -6.6670 101a -1.0561 2.66
97a -6.6670 102a -0.8397 2.19
98a -6.6504 101a -1.0561 7.28
98a -6.6504 102a -0.8397 3.95

23 singlet∆E (eV): 5.33Osc. strength : 1.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 102a -0.8397 2.5
94a -7.2214 101a -1.0561 5.14
94a -7.2214 107a -0.0775 1.73
95a -7.0509 101a -1.0561 32.01
96a -6.7451 101a -1.0561 3.37
96a -6.7451 102a -0.8397 11.33
96a -6.7451 103a -0.6273 9.99
96a -6.7451 106a -0.1208 2.5
97a -6.6670 101a -1.0561 2.38
98a -6.6504 101a -1.0561 3.1

24 singlet∆E (eV): 5.46Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 34.55
94a -7.2214 101a -1.0561 11.64
94a -7.2214 102a -0.8397 2.66
95a -7.0509 102a -0.8397 41.85

25 singlet∆E (eV): 5.50Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 104a -0.3785 1.46
92a -8.1127 103a -0.6273 1.32
94a -7.2214 101a -1.0561 5.34
94a -7.2214 103a -0.6273 1.83
95a -7.0509 103a -0.6273 2.53
96a -6.7451 104a -0.3785 41.15
96a -6.7451 106a -0.1208 4.18
97a -6.6670 103a -0.6273 4.26
97a -6.6670 104a -0.3785 7.21
98a -6.6504 103a -0.6273 1.52

26 singlet∆E (eV): 5.53Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 6.74
93a -7.3301 102a -0.8397 2.17
94a -7.2214 101a -1.0561 66.32
95a -7.0509 101a -1.0561 4.88
95a -7.0509 102a -0.8397 5.48
99a -6.4605 106a -0.1208 4.97

27 singlet∆E (eV): 5.59Osc. strength : 8.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 105a -0.1686 1.25
96a -6.7451 108a 0.1046 2.58
97a -6.6670 105a -0.1686 1.12
97a -6.6670 108a 0.1046 22.65
98a -6.6504 105a -0.1686 25.61
98a -6.6504 106a -0.1208 2.14
98a -6.6504 107a -0.0775 9.77
98a -6.6504 109a 0.2187 1.57
98a -6.6504 112a 0.6705 1.16
99a -6.4605 105a -0.1686 17.13

28 singlet∆E (eV): 5.60Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 105a -0.1686 2.29
96a -6.7451 108a 0.1046 2.03
97a -6.6670 105a -0.1686 34.39
97a -6.6670 106a -0.1208 2
97a -6.6670 107a -0.0775 11.32
97a -6.6670 108a 0.1046 2.8
97a -6.6670 109a 0.2187 2.62
97a -6.6670 111a 0.6307 1.02
97a -6.6670 112a 0.6705 1.17
98a -6.6504 108a 0.1046 27.4

29 singlet∆E (eV): 5.62Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 4.24
93a -7.3301 107a -0.0775 1.1
95a -7.0509 102a -0.8397 3.98
95a -7.0509 103a -0.6273 1.71
96a -6.7451 107a -0.0775 3.05
97a -6.6670 108a 0.1046 3.66
98a -6.6504 105a -0.1686 8.75
98a -6.6504 106a -0.1208 1.11
99a -6.4605 104a -0.3785 1.21
99a -6.4605 105a -0.1686 32.86

30 singlet∆E (eV): 5.64Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 20.53
94a -7.2214 102a -0.8397 7.81
94a -7.2214 103a -0.6273 1.16
95a -7.0509 102a -0.8397 21.72
95a -7.0509 103a -0.6273 17.62
96a -6.7451 104a -0.3785 1.77
97a -6.6670 104a -0.3785 1.07
99a -6.4605 104a -0.3785 1.68
99a -6.4605 105a -0.1686 11.24
99a -6.4605 107a -0.0775 2.53

31 singlet∆E (eV): 5.64Osc. strength : 9.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 106a -0.1208 1.11
99a -6.4605 107a -0.0775 6.66
100a -6.0145 109a 0.2187 53.83
100a -6.0145 110a 0.3894 26.32
100a -6.0145 112a 0.6705 1.18

32 singlet∆E (eV): 5.67Osc. strength : 2.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 3.68
95a -7.0509 102a -0.8397 2.46
96a -6.7451 106a -0.1208 1.17
97a -6.6670 103a -0.6273 21.32
97a -6.6670 104a -0.3785 35.93
98a -6.6504 103a -0.6273 6.69
98a -6.6504 104a -0.3785 17.32
98a -6.6504 106a -0.1208 1.37
99a -6.4605 106a -0.1208 2.86

33 singlet∆E (eV): 5.68Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 3.03
93a -7.3301 106a -0.1208 1.14
95a -7.0509 102a -0.8397 3.25
96a -6.7451 105a -0.1686 1.41
96a -6.7451 106a -0.1208 6.74
97a -6.6670 103a -0.6273 1.83
97a -6.6670 104a -0.3785 5.3
97a -6.6670 106a -0.1208 1.88
98a -6.6504 103a -0.6273 1.41
98a -6.6504 104a -0.3785 1.82

34 singlet∆E (eV): 5.69Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 1.41
93a -7.3301 106a -0.1208 1.31
94a -7.2214 107a -0.0775 1.59
95a -7.0509 102a -0.8397 1.71
95a -7.0509 103a -0.6273 1.65
95a -7.0509 105a -0.1686 2.26
96a -6.7451 106a -0.1208 13.76
97a -6.6670 104a -0.3785 1.28
97a -6.6670 106a -0.1208 3.15
98a -6.6504 106a -0.1208 4.14

35 singlet∆E (eV): 5.71Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0509 102a -0.8397 2.09
95a -7.0509 103a -0.6273 6
96a -6.7451 105a -0.1686 3.15
98a -6.6504 107a -0.0775 2.09
99a -6.4605 105a -0.1686 6.43
99a -6.4605 106a -0.1208 5.96
99a -6.4605 107a -0.0775 45.74
100a -6.0145 108a 0.1046 10.59
100a -6.0145 109a 0.2187 3.52

36 singlet∆E (eV): 5.73Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 12.89
94a -7.2214 102a -0.8397 1.05
94a -7.2214 103a -0.6273 5.01
95a -7.0509 102a -0.8397 8.46
95a -7.0509 103a -0.6273 47.4
96a -6.7451 104a -0.3785 1.44
96a -6.7451 105a -0.1686 1.79
96a -6.7451 106a -0.1208 3.51
98a -6.6504 106a -0.1208 1.16
99a -6.4605 106a -0.1208 5.57

37 singlet∆E (eV): 5.74Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 102a -0.8397 3.62
94a -7.2214 103a -0.6273 1.06
95a -7.0509 103a -0.6273 2.92
96a -6.7451 103a -0.6273 4.25
96a -6.7451 104a -0.3785 24.27
96a -6.7451 106a -0.1208 1.18
97a -6.6670 103a -0.6273 2.73
97a -6.6670 104a -0.3785 17.79
98a -6.6504 103a -0.6273 8.4
98a -6.6504 104a -0.3785 30.02

38 singlet∆E (eV): 5.75Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 101a -1.0561 5.93
93a -7.3301 103a -0.6273 1.02
94a -7.2214 102a -0.8397 67.26
94a -7.2214 103a -0.6273 5.55
95a -7.0509 103a -0.6273 3.76
96a -6.7451 104a -0.3785 6.46

39 singlet∆E (eV): 5.80Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 102a -0.8397 19.78
94a -7.2214 105a -0.1686 1.24
95a -7.0509 105a -0.1686 4.35
95a -7.0509 107a -0.0775 2.25
98a -6.6504 108a 0.1046 2.28
99a -6.4605 108a 0.1046 24.55
99a -6.4605 109a 0.2187 1.38
100a -6.0145 109a 0.2187 6.39
100a -6.0145 110a 0.3894 8.36
100a -6.0145 111a 0.6307 8.27

40 singlet∆E (eV): 5.81Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 102a -0.8397 56.61
94a -7.2214 101a -1.0561 4.35
95a -7.0509 101a -1.0561 4.65
95a -7.0509 105a -0.1686 1.51
96a -6.7451 105a -0.1686 1.25
99a -6.4605 108a 0.1046 11.68
100a -6.0145 110a 0.3894 1.27
100a -6.0145 111a 0.6307 2.63
100a -6.0145 112a 0.6705 1.5
100a -6.0145 113a 0.7101 1.91

41 singlet∆E (eV): 5.84Osc. strength : 3.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 102a -0.8397 3.44
94a -7.2214 103a -0.6273 4.78
96a -6.7451 105a -0.1686 33.3
96a -6.7451 106a -0.1208 3.21
96a -6.7451 107a -0.0775 2.93
96a -6.7451 109a 0.2187 4.2
97a -6.6670 105a -0.1686 3.58
98a -6.6504 105a -0.1686 5.92
99a -6.4605 109a 0.2187 15.4
100a -6.0145 108a 0.1046 4.72

42 singlet∆E (eV): 5.85Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 101a -1.0561 1.98
91a -8.1768 103a -0.6273 2.16
91a -8.1768 104a -0.3785 1.1
92a -8.1127 103a -0.6273 1.87
93a -7.3301 102a -0.8397 1.79
93a -7.3301 104a -0.3785 1.07
94a -7.2214 102a -0.8397 9.09
94a -7.2214 103a -0.6273 62.55
96a -6.7451 104a -0.3785 2.56
96a -6.7451 105a -0.1686 2.68

43 singlet∆E (eV): 5.87Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 103a -0.6273 4.11
91a -8.1768 104a -0.3785 1.06
92a -8.1127 101a -1.0561 20.89
92a -8.1127 102a -0.8397 1.98
92a -8.1127 103a -0.6273 28.83
92a -8.1127 104a -0.3785 21.87
92a -8.1127 106a -0.1208 1.03
93a -7.3301 102a -0.8397 1.21
93a -7.3301 103a -0.6273 2.02
94a -7.2214 103a -0.6273 2.35

44 singlet∆E (eV): 5.92Osc. strength : 5.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 1.69
91a -8.1768 101a -1.0561 8.23
91a -8.1768 103a -0.6273 29.29
91a -8.1768 104a -0.3785 8.86
91a -8.1768 106a -0.1208 1.14
92a -8.1127 103a -0.6273 3.65
92a -8.1127 104a -0.3785 1.38
93a -7.3301 103a -0.6273 4.32
94a -7.2214 103a -0.6273 7.58
94a -7.2214 104a -0.3785 2.22

45 singlet∆E (eV): 5.95Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 101a -1.0561 4
91a -8.1768 103a -0.6273 9.54
91a -8.1768 104a -0.3785 3
92a -8.1127 101a -1.0561 2.28
92a -8.1127 103a -0.6273 1.4
94a -7.2214 104a -0.3785 4.86
94a -7.2214 106a -0.1208 2.06
95a -7.0509 104a -0.3785 11.82
95a -7.0509 106a -0.1208 1.25
96a -6.7451 105a -0.1686 2.77

46 singlet∆E (eV): 5.97Osc. strength : 7.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 2.23
90a -8.2879 102a -0.8397 2.25
91a -8.1768 101a -1.0561 1.84
92a -8.1127 103a -0.6273 2.59
92a -8.1127 104a -0.3785 1.33
93a -7.3301 103a -0.6273 22.36
94a -7.2214 106a -0.1208 1.14
95a -7.0509 104a -0.3785 4.93
95a -7.0509 106a -0.1208 1.92
96a -6.7451 107a -0.0775 4.3

47 singlet∆E (eV): 5.99Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 3.13
90a -8.2879 102a -0.8397 3.34
91a -8.1768 101a -1.0561 2.03
92a -8.1127 101a -1.0561 2.11
92a -8.1127 103a -0.6273 1.46
93a -7.3301 103a -0.6273 11.01
95a -7.0509 104a -0.3785 14.52
95a -7.0509 106a -0.1208 1.14
96a -6.7451 105a -0.1686 1.09
99a -6.4605 108a 0.1046 7.36

48 singlet∆E (eV): 6.01Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 103a -0.6273 32.84
94a -7.2214 104a -0.3785 2.82
94a -7.2214 106a -0.1208 1.35
95a -7.0509 103a -0.6273 1.77
95a -7.0509 104a -0.3785 35.26
95a -7.0509 106a -0.1208 1.32
98a -6.6504 105a -0.1686 4.39
98a -6.6504 107a -0.0775 7.87
100a -6.0145 111a 0.6307 1.2

49 singlet∆E (eV): 6.03Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 106a -0.1208 8.5
97a -6.6670 106a -0.1208 1.45
97a -6.6670 107a -0.0775 2.72
98a -6.6504 104a -0.3785 1.3
98a -6.6504 105a -0.1686 4.01
98a -6.6504 106a -0.1208 61.95
98a -6.6504 107a -0.0775 2.64
99a -6.4605 106a -0.1208 1.55
100a -6.0145 112a 0.6705 2.83
100a -6.0145 113a 0.7101 2.63

50 singlet∆E (eV): 6.03Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 2.9
93a -7.3301 107a -0.0775 1.11
95a -7.0509 104a -0.3785 1.5
95a -7.0509 108a 0.1046 3.38
96a -6.7451 105a -0.1686 4.08
96a -6.7451 107a -0.0775 1.08
98a -6.6504 106a -0.1208 11.7
98a -6.6504 107a -0.0775 1.45
99a -6.4605 108a 0.1046 3.09
99a -6.4605 109a 0.2187 5.5

51 singlet∆E (eV): 6.05Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7451 106a -0.1208 7.14
96a -6.7451 107a -0.0775 2.79
97a -6.6670 105a -0.1686 14.41
97a -6.6670 106a -0.1208 52.89
97a -6.6670 107a -0.0775 3.57
98a -6.6504 105a -0.1686 3.41
98a -6.6504 107a -0.0775 8.13

52 singlet∆E (eV): 6.06Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 101a -1.0561 3.75
91a -8.1768 103a -0.6273 1.42
92a -8.1127 101a -1.0561 22.53
92a -8.1127 102a -0.8397 18.67
92a -8.1127 103a -0.6273 4.24
92a -8.1127 104a -0.3785 5.52
93a -7.3301 103a -0.6273 1.84
94a -7.2214 104a -0.3785 1.1
96a -6.7451 106a -0.1208 1.24
97a -6.6670 105a -0.1686 1.02

53 singlet∆E (eV): 6.06Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1127 101a -1.0561 1.03
92a -8.1127 102a -0.8397 1.07
93a -7.3301 103a -0.6273 2.05
94a -7.2214 104a -0.3785 1.42
96a -6.7451 105a -0.1686 7.98
96a -6.7451 107a -0.0775 5.1
97a -6.6670 106a -0.1208 7.51
98a -6.6504 105a -0.1686 8.57
98a -6.6504 107a -0.0775 13.19
99a -6.4605 108a 0.1046 8.2

54 singlet∆E (eV): 6.07Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 102a -0.8397 1.26
91a -8.1768 103a -0.6273 1.31
92a -8.1127 101a -1.0561 9.99
92a -8.1127 102a -0.8397 6.31
92a -8.1127 103a -0.6273 2.22
92a -8.1127 104a -0.3785 3.08
95a -7.0509 104a -0.3785 1.97
95a -7.0509 106a -0.1208 1.35
96a -6.7451 105a -0.1686 1.98
96a -6.7451 106a -0.1208 1.63

55 singlet∆E (eV): 6.08Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 101a -1.0561 1.48
92a -8.1127 102a -0.8397 1.29
94a -7.2214 104a -0.3785 3.12
96a -6.7451 105a -0.1686 3.62
96a -6.7451 107a -0.0775 12.36
97a -6.6670 105a -0.1686 19.7
97a -6.6670 106a -0.1208 7.79
97a -6.6670 107a -0.0775 35.98
98a -6.6504 106a -0.1208 1.4
98a -6.6504 108a 0.1046 1.77

56 singlet∆E (eV): 6.09Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 101a -1.0561 1.25
95a -7.0509 108a 0.1046 1.01
96a -6.7451 105a -0.1686 3.89
96a -6.7451 107a -0.0775 2.18
96a -6.7451 109a 0.2187 5.08
97a -6.6670 107a -0.0775 1.1
98a -6.6504 107a -0.0775 1.88
99a -6.4605 108a 0.1046 1.64
99a -6.4605 109a 0.2187 17.15
99a -6.4605 110a 0.3894 3.65

57 singlet∆E (eV): 6.11Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 101a -1.0561 21.01
91a -8.1768 102a -0.8397 9.06
91a -8.1768 103a -0.6273 3.99
91a -8.1768 104a -0.3785 2.23
92a -8.1127 101a -1.0561 1.19
92a -8.1127 102a -0.8397 2.84
92a -8.1127 103a -0.6273 1.03
96a -6.7451 105a -0.1686 1.38
96a -6.7451 106a -0.1208 1.1
96a -6.7451 107a -0.0775 4.52

58 singlet∆E (eV): 6.13Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 1.58
91a -8.1768 101a -1.0561 18.42
91a -8.1768 102a -0.8397 10.46
91a -8.1768 103a -0.6273 5.08
91a -8.1768 104a -0.3785 1.9
92a -8.1127 101a -1.0561 3.2
93a -7.3301 103a -0.6273 1.31
93a -7.3301 104a -0.3785 1.49
95a -7.0509 105a -0.1686 1.35
96a -6.7451 105a -0.1686 2.53

59 singlet∆E (eV): 6.14Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 2.39
90a -8.2879 102a -0.8397 1.54
93a -7.3301 103a -0.6273 1.44
94a -7.2214 104a -0.3785 69.35
94a -7.2214 106a -0.1208 4.24
95a -7.0509 104a -0.3785 4.16
95a -7.0509 106a -0.1208 2.2
96a -6.7451 105a -0.1686 1.06
96a -6.7451 107a -0.0775 3.78

60 singlet∆E (eV): 6.17Osc. strength : 9.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 104a -0.3785 1.48
93a -7.3301 108a 0.1046 2.11
94a -7.2214 104a -0.3785 1.77
95a -7.0509 105a -0.1686 16.23
95a -7.0509 107a -0.0775 4.27
96a -6.7451 108a 0.1046 8.02
97a -6.6670 107a -0.0775 2.76
97a -6.6670 108a 0.1046 3.26
98a -6.6504 107a -0.0775 1.14
98a -6.6504 108a 0.1046 9.68

61 singlet∆E (eV): 6.17Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 101a -1.0561 1.05
93a -7.3301 104a -0.3785 6.47
95a -7.0509 105a -0.1686 1.92
95a -7.0509 107a -0.0775 1.23
95a -7.0509 108a 0.1046 1.46
98a -6.6504 108a 0.1046 1.16
99a -6.4605 110a 0.3894 3.31
99a -6.4605 111a 0.6307 1.48
99a -6.4605 112a 0.6705 1.26
99a -6.4605 113a 0.7101 1.33

62 singlet∆E (eV): 6.18Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 101a -1.0561 1.15
91a -8.1768 101a -1.0561 1.64
93a -7.3301 104a -0.3785 2.78
93a -7.3301 108a 0.1046 1.03
95a -7.0509 105a -0.1686 5.09
95a -7.0509 107a -0.0775 1.52
96a -6.7451 108a 0.1046 1.39
99a -6.4605 115a 0.9165 4.3
100a -6.0145 109a 0.2187 1.19
100a -6.0145 112a 0.6705 2.38

63 singlet∆E (eV): 6.19Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 2.55
90a -8.2879 101a -1.0561 12.4
93a -7.3301 104a -0.3785 45.12
95a -7.0509 103a -0.6273 1.1
96a -6.7451 107a -0.0775 1.26
97a -6.6670 107a -0.0775 1.2
97a -6.6670 108a 0.1046 4.13
98a -6.6504 105a -0.1686 1.22
98a -6.6504 107a -0.0775 1.8
99a -6.4605 104a -0.3785 1.33

64 singlet∆E (eV): 6.20Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 104a -0.3785 9.93
97a -6.6670 105a -0.1686 6.92
97a -6.6670 106a -0.1208 1.21
97a -6.6670 107a -0.0775 11.75
97a -6.6670 108a 0.1046 24.64
97a -6.6670 111a 0.6307 3.37
97a -6.6670 112a 0.6705 1.51
97a -6.6670 115a 0.9165 1.5
98a -6.6504 105a -0.1686 5.19
98a -6.6504 106a -0.1208 1.05

65 singlet∆E (eV): 6.21Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 1.41
95a -7.0509 105a -0.1686 10.86
95a -7.0509 107a -0.0775 1.86
95a -7.0509 108a 0.1046 2.6
96a -6.7451 105a -0.1686 2.47
96a -6.7451 106a -0.1208 1.2
96a -6.7451 107a -0.0775 3.17
97a -6.6670 105a -0.1686 2.8
97a -6.6670 107a -0.0775 4.54
97a -6.6670 108a 0.1046 4.25

66 singlet∆E (eV): 6.23Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 7.56
93a -7.3301 107a -0.0775 1.77
94a -7.2214 105a -0.1686 5.9
94a -7.2214 108a 0.1046 1.55
95a -7.0509 108a 0.1046 6.99
96a -6.7451 105a -0.1686 1.39
96a -6.7451 107a -0.0775 2.1
96a -6.7451 108a 0.1046 14.67
97a -6.6670 105a -0.1686 2
97a -6.6670 107a -0.0775 2.39

67 singlet∆E (eV): 6.23Osc. strength : 2.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0509 105a -0.1686 1.93
96a -6.7451 107a -0.0775 1.42
96a -6.7451 108a 0.1046 2.42
98a -6.6504 108a 0.1046 1.18
99a -6.4605 115a 0.9165 2.46
100a -6.0145 115a 0.9165 2.47
100a -6.0145 116a 0.9697 54.69
100a -6.0145 117a 0.9831 10.31
100a -6.0145 118a 1.1377 1.54

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 1.68
95a -7.0509 105a -0.1686 3.53
95a -7.0509 106a -0.1208 1.37
95a -7.0509 108a 0.1046 1.09
96a -6.7451 108a 0.1046 23.74
96a -6.7451 109a 0.2187 4.24
99a -6.4605 109a 0.2187 3.01
99a -6.4605 110a 0.3894 23.48
99a -6.4605 111a 0.6307 1.84
100a -6.0145 111a 0.6307 1.14

69 singlet∆E (eV): 6.27Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 8.02
94a -7.2214 108a 0.1046 1.79
95a -7.0509 105a -0.1686 14.92
95a -7.0509 108a 0.1046 4.87
96a -6.7451 108a 0.1046 7.07
96a -6.7451 109a 0.2187 5.1
97a -6.6670 109a 0.2187 1.06
98a -6.6504 108a 0.1046 2.47
98a -6.6504 109a 0.2187 1.89
99a -6.4605 109a 0.2187 2.8

70 singlet∆E (eV): 6.31Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 5.08
93a -7.3301 107a -0.0775 1.12
93a -7.3301 108a 0.1046 1.37
94a -7.2214 105a -0.1686 22.42
94a -7.2214 107a -0.0775 3.69
94a -7.2214 109a 0.2187 5.98
95a -7.0509 108a 0.1046 2.83
95a -7.0509 109a 0.2187 6.4
96a -6.7451 108a 0.1046 5.53
96a -6.7451 109a 0.2187 9.41

71 singlet∆E (eV): 6.33Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 105a -0.1686 10.29
94a -7.2214 106a -0.1208 1.13
94a -7.2214 107a -0.0775 1.78
94a -7.2214 109a 0.2187 1.36
95a -7.0509 106a -0.1208 1.23
95a -7.0509 109a 0.2187 1.88
96a -6.7451 109a 0.2187 5.14
97a -6.6670 108a 0.1046 6.43
97a -6.6670 109a 0.2187 13.75
97a -6.6670 110a 0.3894 7.79

72 singlet∆E (eV): 6.33Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 105a -0.1686 6.97
96a -6.7451 109a 0.2187 1.5
97a -6.6670 108a 0.1046 2.93
97a -6.6670 111a 0.6307 8.5
97a -6.6670 112a 0.6705 3.18
97a -6.6670 115a 0.9165 2.6
97a -6.6670 116a 0.9697 1.44
97a -6.6670 117a 0.9831 8.95
98a -6.6504 108a 0.1046 6.05
98a -6.6504 109a 0.2187 14.79

73 singlet∆E (eV): 6.35Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 105a -0.1686 3.63
95a -7.0509 105a -0.1686 1.54
95a -7.0509 106a -0.1208 8.19
95a -7.0509 107a -0.0775 3.21
96a -6.7451 108a 0.1046 5.07
96a -6.7451 109a 0.2187 4.89
96a -6.7451 110a 0.3894 1.12
96a -6.7451 112a 0.6705 1.17
96a -6.7451 115a 0.9165 3.15
96a -6.7451 116a 0.9697 1.48

74 singlet∆E (eV): 6.36Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 106a -0.1208 1.67
94a -7.2214 106a -0.1208 7.66
95a -7.0509 105a -0.1686 10.63
95a -7.0509 106a -0.1208 27.25
95a -7.0509 107a -0.0775 21.49
95a -7.0509 110a 0.3894 1.33
96a -6.7451 106a -0.1208 1.26
96a -6.7451 107a -0.0775 1.12
96a -6.7451 108a 0.1046 2.69
96a -6.7451 109a 0.2187 1.52

75 singlet∆E (eV): 6.37Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 101a -1.0561 4.22
94a -7.2214 106a -0.1208 6.71
94a -7.2214 107a -0.0775 1.38
95a -7.0509 106a -0.1208 27.58
95a -7.0509 107a -0.0775 19.46
96a -6.7451 109a 0.2187 4.44
97a -6.6670 112a 0.6705 1.12
98a -6.6504 109a 0.2187 6.32
98a -6.6504 110a 0.3894 1.31
98a -6.6504 111a 0.6307 1.22

76 singlet∆E (eV): 6.38Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 105a -0.1686 1.14
94a -7.2214 106a -0.1208 3.19
94a -7.2214 107a -0.0775 1.61
95a -7.0509 106a -0.1208 6.07
95a -7.0509 107a -0.0775 16.99
96a -6.7451 108a 0.1046 1.54
96a -6.7451 109a 0.2187 10.22
97a -6.6670 112a 0.6705 1.63
97a -6.6670 114a 0.7732 2.24
97a -6.6670 116a 0.9697 1.06

77 singlet∆E (eV): 6.39Osc. strength : 7.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 101a -1.0561 5.08
96a -6.7451 109a 0.2187 5.8
97a -6.6670 109a 0.2187 12.45
97a -6.6670 110a 0.3894 23.08
97a -6.6670 114a 0.7732 7.02
97a -6.6670 115a 0.9165 6.3
97a -6.6670 117a 0.9831 6.76
98a -6.6504 110a 0.3894 2.01
98a -6.6504 111a 0.6307 1.04
98a -6.6504 114a 0.7732 5.27

78 singlet∆E (eV): 6.40Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 2.66
90a -8.2879 101a -1.0561 40.73
92a -8.1127 102a -0.8397 2.23
93a -7.3301 104a -0.3785 13.14
94a -7.2214 107a -0.0775 1.89
95a -7.0509 107a -0.0775 1.04
97a -6.6670 108a 0.1046 1.26
97a -6.6670 110a 0.3894 3.23
97a -6.6670 114a 0.7732 1.38
97a -6.6670 117a 0.9831 1.13

79 singlet∆E (eV): 6.45Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 3.17
94a -7.2214 107a -0.0775 1.4
95a -7.0509 107a -0.0775 6.09
95a -7.0509 110a 0.3894 2.91
96a -6.7451 110a 0.3894 2.5
97a -6.6670 109a 0.2187 3.15
98a -6.6504 109a 0.2187 2.91
98a -6.6504 110a 0.3894 9.52
98a -6.6504 114a 0.7732 1.05
99a -6.4605 111a 0.6307 12.92

80 singlet∆E (eV): 6.45Osc. strength : 6.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0509 110a 0.3894 1.12
96a -6.7451 109a 0.2187 1.18
97a -6.6670 108a 0.1046 2.15
97a -6.6670 109a 0.2187 6.5
97a -6.6670 110a 0.3894 1.59
97a -6.6670 113a 0.7101 1.98
97a -6.6670 114a 0.7732 1.4
97a -6.6670 115a 0.9165 1.59
98a -6.6504 109a 0.2187 23.41
98a -6.6504 110a 0.3894 22.8

81 singlet∆E (eV): 6.46Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 1.17
94a -7.2214 106a -0.1208 2.1
96a -6.7451 109a 0.2187 3.37
96a -6.7451 110a 0.3894 6.01
97a -6.6670 109a 0.2187 25.07
97a -6.6670 110a 0.3894 23.54
97a -6.6670 111a 0.6307 1.08
97a -6.6670 113a 0.7101 5.67
98a -6.6504 108a 0.1046 1.63
98a -6.6504 110a 0.3894 3.01

82 singlet∆E (eV): 6.49Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 106a -0.1208 13.03
94a -7.2214 105a -0.1686 4.89
94a -7.2214 106a -0.1208 5.71
94a -7.2214 107a -0.0775 2.28
96a -6.7451 110a 0.3894 28.53
96a -6.7451 113a 0.7101 1.34
97a -6.6670 109a 0.2187 3.76
97a -6.6670 110a 0.3894 1.33
98a -6.6504 109a 0.2187 2.2
98a -6.6504 114a 0.7732 1.96

83 singlet∆E (eV): 6.50Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 101a -1.0561 2.57
92a -8.1127 102a -0.8397 1.42
93a -7.3301 104a -0.3785 1.97
93a -7.3301 105a -0.1686 6.27
93a -7.3301 106a -0.1208 15.13
94a -7.2214 106a -0.1208 1.21
94a -7.2214 107a -0.0775 4.92
95a -7.0509 108a 0.1046 1.14
96a -6.7451 108a 0.1046 1.09
96a -6.7451 109a 0.2187 2.96

84 singlet∆E (eV): 6.51Osc. strength : 8.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 101a -1.0561 2.83
91a -8.1768 101a -1.0561 6.31
91a -8.1768 102a -0.8397 2.27
92a -8.1127 101a -1.0561 22.31
92a -8.1127 102a -0.8397 53.2
92a -8.1127 104a -0.3785 3.86
93a -7.3301 106a -0.1208 1.45
96a -6.7451 110a 0.3894 2.45

85 singlet∆E (eV): 6.51Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1127 102a -0.8397 1.4
93a -7.3301 106a -0.1208 34.16
93a -7.3301 107a -0.0775 6.04
94a -7.2214 106a -0.1208 1.23
95a -7.0509 108a 0.1046 1.18
96a -6.7451 109a 0.2187 2.71
96a -6.7451 110a 0.3894 8.95
96a -6.7451 112a 0.6705 1.06
97a -6.6670 109a 0.2187 1.25
98a -6.6504 109a 0.2187 1.01

86 singlet∆E (eV): 6.53Osc. strength : 7.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 25.09
93a -7.3301 107a -0.0775 41.75
94a -7.2214 107a -0.0775 5.08
95a -7.0509 108a 0.1046 2.88
99a -6.4605 107a -0.0775 1.93
99a -6.4605 110a 0.3894 1.03
99a -6.4605 111a 0.6307 3.51
99a -6.4605 112a 0.6705 5.49

87 singlet∆E (eV): 6.54Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 101a -1.0561 1.03
93a -7.3301 105a -0.1686 2.29
94a -7.2214 107a -0.0775 4.13
95a -7.0509 108a 0.1046 1.56
96a -6.7451 110a 0.3894 17.29
99a -6.4605 111a 0.6307 10
99a -6.4605 112a 0.6705 25.68
99a -6.4605 113a 0.7101 3.76
99a -6.4605 114a 0.7732 2.67
99a -6.4605 117a 0.9831 2.45

88 singlet∆E (eV): 6.55Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 1.28
93a -7.3301 107a -0.0775 2.12
96a -6.7451 108a 0.1046 2.16
96a -6.7451 110a 0.3894 1.53
96a -6.7451 113a 0.7101 1.33
97a -6.6670 110a 0.3894 3.08
99a -6.4605 111a 0.6307 1.18
99a -6.4605 112a 0.6705 6.92
99a -6.4605 113a 0.7101 50.34
99a -6.4605 114a 0.7732 3.84

89 singlet∆E (eV): 6.57Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 101a -1.0561 15.78
91a -8.1768 102a -0.8397 57.23
91a -8.1768 104a -0.3785 4.35
92a -8.1127 101a -1.0561 3.14
93a -7.3301 106a -0.1208 2.93
94a -7.2214 107a -0.0775 3.82
96a -6.7451 106a -0.1208 1.41

90 singlet∆E (eV): 6.58Osc. strength : 9.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 106a -0.1208 4.17
93a -7.3301 107a -0.0775 2.69
94a -7.2214 105a -0.1686 3.18
94a -7.2214 107a -0.0775 7.99
95a -7.0509 109a 0.2187 1.89
95a -7.0509 110a 0.3894 2.46
96a -6.7451 106a -0.1208 2.62
96a -6.7451 108a 0.1046 2.27
96a -6.7451 110a 0.3894 1.62
96a -6.7451 111a 0.6307 3.83

91 singlet∆E (eV): 6.58Osc. strength : 1.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 101a -1.0561 3.6
91a -8.1768 101a -1.0561 2.67
91a -8.1768 102a -0.8397 8.9
93a -7.3301 105a -0.1686 3
93a -7.3301 106a -0.1208 6.36
94a -7.2214 105a -0.1686 1.88
94a -7.2214 107a -0.0775 17.54
94a -7.2214 110a 0.3894 3.25
95a -7.0509 107a -0.0775 2.29
95a -7.0509 108a 0.1046 3.22

92 singlet∆E (eV): 6.62Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 107a -0.0775 1.33
94a -7.2214 108a 0.1046 1.41
96a -6.7451 112a 0.6705 8.73
96a -6.7451 113a 0.7101 2.39
97a -6.6670 112a 0.6705 1.42
98a -6.6504 112a 0.6705 2.56
99a -6.4605 112a 0.6705 1.18
99a -6.4605 113a 0.7101 7.02
99a -6.4605 116a 0.9697 12.66
100a -6.0145 117a 0.9831 1.08

93 singlet∆E (eV): 6.63Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 4.72
93a -7.3301 106a -0.1208 2.02
93a -7.3301 107a -0.0775 18.76
94a -7.2214 108a 0.1046 10.05
94a -7.2214 109a 0.2187 1.31
94a -7.2214 111a 0.6307 1.05
95a -7.0509 108a 0.1046 41.31
95a -7.0509 109a 0.2187 1.25
99a -6.4605 111a 0.6307 1.92
99a -6.4605 116a 0.9697 1.22

94 singlet∆E (eV): 6.67Osc. strength : 8.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 1.98
90a -8.2879 102a -0.8397 2.51
90a -8.2879 103a -0.6273 1.42
93a -7.3301 105a -0.1686 3.03
93a -7.3301 107a -0.0775 1.64
94a -7.2214 105a -0.1686 9.91
94a -7.2214 107a -0.0775 5.87
94a -7.2214 109a 0.2187 16.45
95a -7.0509 109a 0.2187 34.34
95a -7.0509 110a 0.3894 1.08

95 singlet∆E (eV): 6.68Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 108a 0.1046 1.15
94a -7.2214 108a 0.1046 2.91
94a -7.2214 109a 0.2187 3.32
96a -6.7451 110a 0.3894 2.36
97a -6.6670 109a 0.2187 1.06
97a -6.6670 110a 0.3894 1.9
98a -6.6504 109a 0.2187 1.17
98a -6.6504 111a 0.6307 2.67
98a -6.6504 112a 0.6705 1.1
99a -6.4605 111a 0.6307 3.28

96 singlet∆E (eV): 6.69Osc. strength : 7.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 2.26
90a -8.2879 102a -0.8397 3.23
90a -8.2879 103a -0.6273 1.28
93a -7.3301 105a -0.1686 1.55
94a -7.2214 105a -0.1686 1.13
94a -7.2214 108a 0.1046 6.01
94a -7.2214 109a 0.2187 1.45
96a -6.7451 109a 0.2187 1.86
96a -6.7451 112a 0.6705 1.79
96a -6.7451 113a 0.7101 1.56

97 singlet∆E (eV): 6.70Osc. strength : 4.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 10.36
90a -8.2879 102a -0.8397 10.17
90a -8.2879 103a -0.6273 4.41
93a -7.3301 103a -0.6273 2.4
93a -7.3301 108a 0.1046 1.2
94a -7.2214 105a -0.1686 1.06
94a -7.2214 109a 0.2187 2.82
95a -7.0509 108a 0.1046 1.59
95a -7.0509 109a 0.2187 1.48
96a -6.7451 111a 0.6307 1.29

98 singlet∆E (eV): 6.72Osc. strength : 7.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 4.96
93a -7.3301 106a -0.1208 1.28
93a -7.3301 107a -0.0775 4.35
94a -7.2214 108a 0.1046 24.33
94a -7.2214 109a 0.2187 5.17
94a -7.2214 111a 0.6307 1.02
95a -7.0509 112a 0.6705 1.9
96a -6.7451 113a 0.7101 6.9
97a -6.6670 111a 0.6307 6.83
98a -6.6504 109a 0.2187 1.91

99 singlet∆E (eV): 6.72Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 3.38
95a -7.0509 110a 0.3894 1.57
97a -6.6670 109a 0.2187 3.86
97a -6.6670 110a 0.3894 2
97a -6.6670 111a 0.6307 19.51
97a -6.6670 113a 0.7101 5.02
97a -6.6670 114a 0.7732 2.23
97a -6.6670 117a 0.9831 2.87
97a -6.6670 119a 1.2234 1.16
97a -6.6670 120a 1.2732 1.51

100 singlet∆E (eV): 6.73Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 105a -0.1686 1.9
93a -7.3301 107a -0.0775 1.26
93a -7.3301 108a 0.1046 6.93
94a -7.2214 108a 0.1046 18.16
94a -7.2214 109a 0.2187 1.92
95a -7.0509 108a 0.1046 1.06
95a -7.0509 111a 0.6307 4.05
96a -6.7451 111a 0.6307 2.16
96a -6.7451 112a 0.6705 2.06
96a -6.7451 113a 0.7101 3.4

101 singlet∆E (eV): 6.74Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 108a 0.1046 3.82
95a -7.0509 115a 0.9165 3.55
96a -6.7451 112a 0.6705 1.05
96a -6.7451 118a 1.1377 1.04
98a -6.6504 111a 0.6307 4.11
98a -6.6504 113a 0.7101 1.09
99a -6.4605 112a 0.6705 1.16
99a -6.4605 114a 0.7732 3.92
99a -6.4605 115a 0.9165 5.57
99a -6.4605 116a 0.9697 1.24

102 singlet∆E (eV): 6.74Osc. strength : 1.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 1.1
90a -8.2879 102a -0.8397 3.73
90a -8.2879 103a -0.6273 2.31
93a -7.3301 108a 0.1046 7.15
94a -7.2214 108a 0.1046 2.16
95a -7.0509 110a 0.3894 1.27
95a -7.0509 117a 0.9831 1.18
96a -6.7451 112a 0.6705 1.18
96a -6.7451 113a 0.7101 2.68
97a -6.6670 109a 0.2187 2.76

103 singlet∆E (eV): 6.75Osc. strength : 9.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 2.69
90a -8.2879 102a -0.8397 1.49
93a -7.3301 108a 0.1046 10.56
94a -7.2214 109a 0.2187 1.69
95a -7.0509 107a -0.0775 1.03
95a -7.0509 110a 0.3894 5.09
95a -7.0509 114a 0.7732 1.12
96a -6.7451 111a 0.6307 17.92
96a -6.7451 114a 0.7732 2.22
97a -6.6670 112a 0.6705 1.43

104 singlet∆E (eV): 6.77Osc. strength : 7.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 17.04
90a -8.2879 102a -0.8397 7.13
90a -8.2879 103a -0.6273 6.82
91a -8.1768 103a -0.6273 2.73
92a -8.1127 103a -0.6273 4.34
92a -8.1127 104a -0.3785 7.16
94a -7.2214 108a 0.1046 1.24
94a -7.2214 109a 0.2187 3.52
95a -7.0509 109a 0.2187 2.27
95a -7.0509 110a 0.3894 7.87

105 singlet∆E (eV): 6.77Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 5.85
90a -8.2879 102a -0.8397 9.34
90a -8.2879 103a -0.6273 6.82
92a -8.1127 103a -0.6273 1.04
92a -8.1127 104a -0.3785 2.2
93a -7.3301 108a 0.1046 2.6
95a -7.0509 110a 0.3894 2.93
96a -6.7451 112a 0.6705 12.76
96a -6.7451 113a 0.7101 1.12
97a -6.6670 110a 0.3894 1.3

106 singlet∆E (eV): 6.78Osc. strength : 3.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 102a -0.8397 1.27
93a -7.3301 108a 0.1046 1.43
96a -6.7451 112a 0.6705 1.87
97a -6.6670 108a 0.1046 2.1
97a -6.6670 109a 0.2187 1.71
97a -6.6670 110a 0.3894 4.52
97a -6.6670 111a 0.6307 4.8
97a -6.6670 112a 0.6705 8.31
97a -6.6670 113a 0.7101 29.68
97a -6.6670 117a 0.9831 5.81

107 singlet∆E (eV): 6.78Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 1.66
90a -8.2879 102a -0.8397 2.16
92a -8.1127 103a -0.6273 1.56
92a -8.1127 104a -0.3785 1.98
93a -7.3301 108a 0.1046 1.16
94a -7.2214 109a 0.2187 2.15
94a -7.2214 110a 0.3894 1.06
95a -7.0509 109a 0.2187 2.58
95a -7.0509 110a 0.3894 8.14
96a -6.7451 111a 0.6307 13.38

108 singlet∆E (eV): 6.79Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 108a 0.1046 2.85
93a -7.3301 111a 0.6307 1.99
94a -7.2214 109a 0.2187 5.93
94a -7.2214 110a 0.3894 1.52
95a -7.0509 109a 0.2187 8.14
95a -7.0509 110a 0.3894 15.01
96a -6.7451 111a 0.6307 8.58
98a -6.6504 111a 0.6307 3.73
98a -6.6504 112a 0.6705 3.9
98a -6.6504 117a 0.9831 2.8

109 singlet∆E (eV): 6.80Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 1.29
90a -8.2879 102a -0.8397 3.98
93a -7.3301 108a 0.1046 23.66
94a -7.2214 105a -0.1686 1.22
95a -7.0509 105a -0.1686 1.36
95a -7.0509 110a 0.3894 1.53
95a -7.0509 117a 0.9831 1.8
96a -6.7451 111a 0.6307 4.63
96a -6.7451 113a 0.7101 2.46
97a -6.6670 111a 0.6307 1.36

110 singlet∆E (eV): 6.80Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 17.74
90a -8.2879 102a -0.8397 7.2
91a -8.1768 103a -0.6273 3.56
91a -8.1768 104a -0.3785 3.16
92a -8.1127 102a -0.8397 1.03
92a -8.1127 103a -0.6273 27.77
92a -8.1127 104a -0.3785 28.4

111 singlet∆E (eV): 6.82Osc. strength : 5.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0509 110a 0.3894 1.53
96a -6.7451 108a 0.1046 1.3
96a -6.7451 111a 0.6307 1.91
96a -6.7451 112a 0.6705 7.68
96a -6.7451 114a 0.7732 2.79
96a -6.7451 117a 0.9831 2.55
97a -6.6670 110a 0.3894 1.65
97a -6.6670 111a 0.6307 1.3
97a -6.6670 113a 0.7101 3.5
97a -6.6670 114a 0.7732 6.16

112 singlet∆E (eV): 6.83Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 103a -0.6273 2.98
93a -7.3301 109a 0.2187 6.28
93a -7.3301 110a 0.3894 17.82
93a -7.3301 112a 0.6705 1.05
94a -7.2214 109a 0.2187 3.86
94a -7.2214 111a 0.6307 1.82
95a -7.0509 109a 0.2187 1.76
95a -7.0509 110a 0.3894 2.26
95a -7.0509 111a 0.6307 7.41
95a -7.0509 114a 0.7732 5

113 singlet∆E (eV): 6.84Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 108a 0.1046 4.04
93a -7.3301 110a 0.3894 1.22
94a -7.2214 109a 0.2187 2.55
96a -6.7451 110a 0.3894 2.91
96a -6.7451 111a 0.6307 1.46
96a -6.7451 112a 0.6705 4.11
96a -6.7451 113a 0.7101 5.11
97a -6.6670 110a 0.3894 2.78
97a -6.6670 111a 0.6307 1.63
97a -6.6670 112a 0.6705 1.73

114 singlet∆E (eV): 6.85Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 2.66
90a -8.2879 102a -0.8397 1.15
95a -7.0509 113a 0.7101 1.07
96a -6.7451 111a 0.6307 6.45
96a -6.7451 112a 0.6705 6.94
96a -6.7451 113a 0.7101 17.34
96a -6.7451 115a 0.9165 1.13
96a -6.7451 116a 0.9697 2.67
96a -6.7451 117a 0.9831 1.26
97a -6.6670 114a 0.7732 3.99

115 singlet∆E (eV): 6.87Osc. strength : 2.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 2.95
90a -8.2879 102a -0.8397 6.86
90a -8.2879 103a -0.6273 5.51
91a -8.1768 102a -0.8397 1.09
91a -8.1768 103a -0.6273 10.23
91a -8.1768 104a -0.3785 26.23
91a -8.1768 105a -0.1686 1.14
92a -8.1127 103a -0.6273 2.6
93a -7.3301 110a 0.3894 1.11
94a -7.2214 106a -0.1208 6.58

116 singlet∆E (eV): 6.88Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 103a -0.6273 2.94
91a -8.1768 104a -0.3785 6.74
93a -7.3301 109a 0.2187 1.36
96a -6.7451 113a 0.7101 5.28
96a -6.7451 114a 0.7732 4.6
97a -6.6670 110a 0.3894 2.72
97a -6.6670 112a 0.6705 2.7
97a -6.6670 113a 0.7101 1.34
97a -6.6670 114a 0.7732 18.06
97a -6.6670 116a 0.9697 1.48

117 singlet∆E (eV): 6.88Osc. strength : 2.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 103a -0.6273 1.25
91a -8.1768 103a -0.6273 8.29
91a -8.1768 104a -0.3785 24.18
92a -8.1127 103a -0.6273 1.47
92a -8.1127 104a -0.3785 1.26
93a -7.3301 110a 0.3894 1.17
94a -7.2214 106a -0.1208 11.65
94a -7.2214 108a 0.1046 1.2
95a -7.0509 106a -0.1208 1.82
96a -6.7451 107a -0.0775 1.51

118 singlet∆E (eV): 6.89Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 1.92
90a -8.2879 102a -0.8397 5.8
90a -8.2879 103a -0.6273 4.97
93a -7.3301 108a 0.1046 2.9
94a -7.2214 108a 0.1046 1.09
94a -7.2214 109a 0.2187 10.19
95a -7.0509 109a 0.2187 6.6
95a -7.0509 110a 0.3894 5.62
96a -6.7451 111a 0.6307 2.36
96a -6.7451 114a 0.7732 8.27

119 singlet∆E (eV): 6.90Osc. strength : 4.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 103a -0.6273 1.74
91a -8.1768 104a -0.3785 1.2
91a -8.1768 105a -0.1686 1.79
91a -8.1768 107a -0.0775 1.77
93a -7.3301 109a 0.2187 5.09
94a -7.2214 106a -0.1208 8.22
95a -7.0509 106a -0.1208 1.35
95a -7.0509 111a 0.6307 1.77
96a -6.7451 107a -0.0775 2.72
96a -6.7451 114a 0.7732 3.09

120 singlet∆E (eV): 6.91Osc. strength : 9.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 101a -1.0561 1.72
90a -8.2879 102a -0.8397 7.33
90a -8.2879 103a -0.6273 40.88
91a -8.1768 104a -0.3785 3.42
93a -7.3301 108a 0.1046 4.23
94a -7.2214 106a -0.1208 1.8
94a -7.2214 109a 0.2187 7.32
94a -7.2214 110a 0.3894 1.09
95a -7.0509 109a 0.2187 7.43
95a -7.0509 110a 0.3894 5.46

121 singlet∆E (eV): 6.92Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 54.65
89a -8.4782 103a -0.6273 2.2
90a -8.2879 101a -1.0561 5.84
94a -7.2214 106a -0.1208 1.39
96a -6.7451 114a 0.7732 2.34
97a -6.6670 114a 0.7732 1.95
98a -6.6504 114a 0.7732 2.01
98a -6.6504 116a 0.9697 4.49
98a -6.6504 117a 0.9831 1.6
98a -6.6504 118a 1.1377 1.16

122 singlet∆E (eV): 6.93Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 6.96
96a -6.7451 111a 0.6307 1.82
97a -6.6670 111a 0.6307 5.42
97a -6.6670 112a 0.6705 20.37
97a -6.6670 116a 0.9697 8.98
97a -6.6670 118a 1.1377 1.93
97a -6.6670 123a 1.6388 1.88
98a -6.6504 111a 0.6307 1.13
98a -6.6504 112a 0.6705 16.67
98a -6.6504 113a 0.7101 1.19

123 singlet∆E (eV): 6.93Osc. strength : 7.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 1.03
89a -8.4782 103a -0.6273 1.17
90a -8.2879 102a -0.8397 1.79
90a -8.2879 103a -0.6273 1.57
93a -7.3301 109a 0.2187 4.32
94a -7.2214 106a -0.1208 1.49
94a -7.2214 109a 0.2187 2.34
94a -7.2214 110a 0.3894 1.13
95a -7.0509 109a 0.2187 2.71
95a -7.0509 110a 0.3894 7.06

124 singlet∆E (eV): 6.95Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 2.5
96a -6.7451 111a 0.6307 1.72
96a -6.7451 112a 0.6705 6.13
96a -6.7451 116a 0.9697 2.13
97a -6.6670 111a 0.6307 3.95
97a -6.6670 112a 0.6705 19.22
97a -6.6670 113a 0.7101 1.29
97a -6.6670 114a 0.7732 1.09
97a -6.6670 116a 0.9697 4.52
97a -6.6670 118a 1.1377 1.29

125 singlet∆E (eV): 6.96Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 103a -0.6273 1.41
96a -6.7451 112a 0.6705 1.38
96a -6.7451 116a 0.9697 1.49
97a -6.6670 111a 0.6307 10.84
97a -6.6670 114a 0.7732 2.62
97a -6.6670 115a 0.9165 4.23
97a -6.6670 116a 0.9697 28.01
97a -6.6670 117a 0.9831 3.37
97a -6.6670 118a 1.1377 3.45
97a -6.6670 120a 1.2732 1.06

126 singlet∆E (eV): 6.97Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 1.19
89a -8.4782 103a -0.6273 2.53
96a -6.7451 114a 0.7732 4.66
97a -6.6670 111a 0.6307 1.58
97a -6.6670 112a 0.6705 2.04
97a -6.6670 114a 0.7732 3.19
97a -6.6670 115a 0.9165 1.29
97a -6.6670 116a 0.9697 5.06
98a -6.6504 111a 0.6307 2.41
98a -6.6504 114a 0.7732 3.82

127 singlet∆E (eV): 7.00Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 2.73
89a -8.4782 103a -0.6273 1.48
93a -7.3301 109a 0.2187 14.5
93a -7.3301 110a 0.3894 6.07
93a -7.3301 112a 0.6705 1.07
94a -7.2214 108a 0.1046 1.77
95a -7.0509 112a 0.6705 1.7
95a -7.0509 113a 0.7101 2.39
95a -7.0509 114a 0.7732 1.51
96a -6.7451 111a 0.6307 2.29

128 singlet∆E (eV): 7.01Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 109a 0.2187 9.58
93a -7.3301 110a 0.3894 5.55
95a -7.0509 112a 0.6705 1.34
95a -7.0509 114a 0.7732 1.18
96a -6.7451 113a 0.7101 15.85
96a -6.7451 115a 0.9165 2.13
96a -6.7451 116a 0.9697 2.53
97a -6.6670 111a 0.6307 1.26
97a -6.6670 113a 0.7101 5.81
98a -6.6504 111a 0.6307 1.39

129 singlet∆E (eV): 7.02Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 1.35
89a -8.4782 103a -0.6273 6.98
90a -8.2879 104a -0.3785 1.53
93a -7.3301 109a 0.2187 5.55
95a -7.0509 113a 0.7101 2.26
96a -6.7451 112a 0.6705 3.75
96a -6.7451 114a 0.7732 2.36
96a -6.7451 116a 0.9697 6.17
97a -6.6670 113a 0.7101 2.22
97a -6.6670 114a 0.7732 1.2

130 singlet∆E (eV): 7.06Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 106a -0.1208 10.98
91a -8.1768 107a -0.0775 2.9
94a -7.2214 110a 0.3894 47.89
95a -7.0509 110a 0.3894 4.42
96a -6.7451 106a -0.1208 1.97
96a -6.7451 116a 0.9697 1.9
99a -6.4605 118a 1.1377 1.66
99a -6.4605 120a 1.2732 4.91
100a -6.0145 123a 1.6388 2.58
100a -6.0145 125a 1.8613 1.38

131 singlet∆E (eV): 7.06Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 102a -0.8397 1.7
89a -8.4782 103a -0.6273 49.97
90a -8.2879 104a -0.3785 2.47
91a -8.1768 106a -0.1208 2.38
91a -8.1768 107a -0.0775 1.01
92a -8.1127 105a -0.1686 3.78
93a -7.3301 109a 0.2187 9.65
94a -7.2214 110a 0.3894 2.29
96a -6.7451 118a 1.1377 1.07
99a -6.4605 116a 0.9697 1.44

132 singlet∆E (eV): 7.08Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 103a -0.6273 1.32
92a -8.1127 105a -0.1686 1.22
95a -7.0509 114a 0.7732 1.95
95a -7.0509 115a 0.9165 2.03
96a -6.7451 112a 0.6705 2.71
96a -6.7451 114a 0.7732 6.67
96a -6.7451 116a 0.9697 23.61
97a -6.6670 116a 0.9697 1.34
98a -6.6504 116a 0.9697 2.39
98a -6.6504 117a 0.9831 1.57

133 singlet∆E (eV): 7.09Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 106a -0.1208 1.55
92a -8.1127 105a -0.1686 33.79
92a -8.1127 108a 0.1046 1.26
92a -8.1127 110a 0.3894 1.38
93a -7.3301 110a 0.3894 2.93
94a -7.2214 110a 0.3894 4.7
95a -7.0509 111a 0.6307 1.16
95a -7.0509 112a 0.6705 2.69
95a -7.0509 113a 0.7101 2.59
96a -6.7451 116a 0.9697 6.95

134 singlet∆E (eV): 7.10Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 108a 0.1046 2.13
93a -7.3301 109a 0.2187 5.99
94a -7.2214 108a 0.1046 3.24
94a -7.2214 111a 0.6307 5.4
94a -7.2214 112a 0.6705 2.46
94a -7.2214 113a 0.7101 2.02
95a -7.0509 111a 0.6307 23.49
95a -7.0509 112a 0.6705 2.43
95a -7.0509 113a 0.7101 5.03
95a -7.0509 116a 0.9697 1.02

135 singlet∆E (eV): 7.11Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 106a -0.1208 2.09
92a -8.1127 105a -0.1686 6.01
93a -7.3301 108a 0.1046 1.05
93a -7.3301 109a 0.2187 1.59
93a -7.3301 110a 0.3894 3.52
93a -7.3301 115a 0.9165 1.13
95a -7.0509 111a 0.6307 15.03
95a -7.0509 113a 0.7101 1.11
95a -7.0509 114a 0.7732 4.24
96a -6.7451 115a 0.9165 5.23

136 singlet∆E (eV): 7.11Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 103a -0.6273 10.37
90a -8.2879 104a -0.3785 6.67
91a -8.1768 106a -0.1208 4.32
92a -8.1127 105a -0.1686 16.23
93a -7.3301 110a 0.3894 10.96
94a -7.2214 111a 0.6307 1.12
94a -7.2214 112a 0.6705 1.36
95a -7.0509 112a 0.6705 2.48
96a -6.7451 115a 0.9165 6.82
96a -6.7451 116a 0.9697 1.34

137 singlet∆E (eV): 7.12Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 103a -0.6273 3.26
90a -8.2879 104a -0.3785 2.25
92a -8.1127 105a -0.1686 7.03
93a -7.3301 109a 0.2187 2.36
93a -7.3301 111a 0.6307 2.18
94a -7.2214 108a 0.1046 2.08
94a -7.2214 111a 0.6307 5.05
94a -7.2214 112a 0.6705 4.12
94a -7.2214 114a 0.7732 1.75
95a -7.0509 111a 0.6307 1.84

138 singlet∆E (eV): 7.13Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 103a -0.6273 1.93
90a -8.2879 104a -0.3785 15.8
91a -8.1768 107a -0.0775 1.76
93a -7.3301 109a 0.2187 2.33
94a -7.2214 110a 0.3894 1.03
94a -7.2214 112a 0.6705 4.15
95a -7.0509 112a 0.6705 6.01
95a -7.0509 113a 0.7101 4.43
96a -6.7451 115a 0.9165 16.06
96a -6.7451 117a 0.9831 3.91

139 singlet∆E (eV): 7.14Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 103a -0.6273 1.48
90a -8.2879 104a -0.3785 9.63
91a -8.1768 105a -0.1686 1.93
93a -7.3301 109a 0.2187 2.1
93a -7.3301 110a 0.3894 4.64
94a -7.2214 111a 0.6307 2.34
94a -7.2214 112a 0.6705 1.66
94a -7.2214 113a 0.7101 2.48
95a -7.0509 111a 0.6307 2.6
95a -7.0509 112a 0.6705 1.12

140 singlet∆E (eV): 7.15Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 104a -0.3785 18.88
91a -8.1768 106a -0.1208 5.41
92a -8.1127 105a -0.1686 6.67
92a -8.1127 106a -0.1208 1.67
94a -7.2214 110a 0.3894 5.26
94a -7.2214 111a 0.6307 3.48
94a -7.2214 113a 0.7101 7.15
95a -7.0509 110a 0.3894 1.76
95a -7.0509 113a 0.7101 15.19
95a -7.0509 117a 0.9831 1.16

141 singlet∆E (eV): 7.15Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 104a -0.3785 22.28
91a -8.1768 105a -0.1686 1.56
91a -8.1768 106a -0.1208 2.9
91a -8.1768 107a -0.0775 1.14
95a -7.0509 111a 0.6307 1.03
95a -7.0509 112a 0.6705 1.1
95a -7.0509 113a 0.7101 1.07
95a -7.0509 114a 0.7732 1.65
95a -7.0509 116a 0.9697 1.6
95a -7.0509 117a 0.9831 2.99

142 singlet∆E (eV): 7.15Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 104a -0.3785 1.74
91a -8.1768 105a -0.1686 1.34
91a -8.1768 106a -0.1208 13.45
91a -8.1768 107a -0.0775 2.7
92a -8.1127 105a -0.1686 2
92a -8.1127 106a -0.1208 4
92a -8.1127 107a -0.0775 1.08
93a -7.3301 108a 0.1046 1.65
93a -7.3301 109a 0.2187 3.21
94a -7.2214 110a 0.3894 2.73

143 singlet∆E (eV): 7.18Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 106a -0.1208 14.93
91a -8.1768 107a -0.0775 6.81
92a -8.1127 106a -0.1208 9.38
92a -8.1127 107a -0.0775 1.95
93a -7.3301 110a 0.3894 8.74
94a -7.2214 105a -0.1686 1.03
94a -7.2214 110a 0.3894 4.55
94a -7.2214 112a 0.6705 1.44
94a -7.2214 113a 0.7101 4.64
94a -7.2214 118a 1.1377 1.06

144 singlet∆E (eV): 7.20Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 105a -0.1686 1.34
91a -8.1768 107a -0.0775 1.22
92a -8.1127 105a -0.1686 1.21
94a -7.2214 113a 0.7101 1.5
95a -7.0509 114a 0.7732 1.43
97a -6.6670 112a 0.6705 2.34
97a -6.6670 113a 0.7101 3.25
97a -6.6670 115a 0.9165 21.03
97a -6.6670 116a 0.9697 2.28
97a -6.6670 117a 0.9831 10.41

145 singlet∆E (eV): 7.21Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 1.74
91a -8.1768 105a -0.1686 5.78
93a -7.3301 109a 0.2187 2.06
93a -7.3301 110a 0.3894 2.93
94a -7.2214 111a 0.6307 9.67
94a -7.2214 112a 0.6705 7.62
94a -7.2214 113a 0.7101 2.81
95a -7.0509 111a 0.6307 5.95
95a -7.0509 112a 0.6705 1.08
95a -7.0509 113a 0.7101 1.05

146 singlet∆E (eV): 7.21Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 105a -0.1686 3.82
91a -8.1768 107a -0.0775 4.86
92a -8.1127 107a -0.0775 2.19
93a -7.3301 111a 0.6307 2.64
94a -7.2214 112a 0.6705 1.34
94a -7.2214 113a 0.7101 1.23
95a -7.0509 113a 0.7101 1.42
95a -7.0509 114a 0.7732 6.47
95a -7.0509 115a 0.9165 1.34
96a -6.7451 119a 1.2234 1.08

147 singlet∆E (eV): 7.21Osc. strength : 7.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 6.36
90a -8.2879 103a -0.6273 1.25
91a -8.1768 105a -0.1686 4.09
91a -8.1768 106a -0.1208 3.22
91a -8.1768 107a -0.0775 10.07
92a -8.1127 106a -0.1208 1.56
92a -8.1127 107a -0.0775 10.69
96a -6.7451 116a 0.9697 2.77
97a -6.6670 115a 0.9165 1.29
98a -6.6504 117a 0.9831 1.81

148 singlet∆E (eV): 7.22Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 3.21
91a -8.1768 105a -0.1686 1.35
91a -8.1768 107a -0.0775 4.41
92a -8.1127 107a -0.0775 2.27
94a -7.2214 111a 0.6307 3.5
94a -7.2214 113a 0.7101 1.39
94a -7.2214 114a 0.7732 1.14
95a -7.0509 111a 0.6307 1.15
95a -7.0509 115a 0.9165 2.07
96a -6.7451 117a 0.9831 1.38

149 singlet∆E (eV): 7.23Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 2.78
91a -8.1768 107a -0.0775 1.08
93a -7.3301 111a 0.6307 3.02
93a -7.3301 113a 0.7101 1.1
94a -7.2214 111a 0.6307 5.27
94a -7.2214 112a 0.6705 16.39
94a -7.2214 114a 0.7732 3.42
94a -7.2214 117a 0.9831 3.39
95a -7.0509 114a 0.7732 3.71
95a -7.0509 116a 0.9697 11.66

150 singlet∆E (eV): 7.25Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 2.51
90a -8.2879 104a -0.3785 1.04
91a -8.1768 105a -0.1686 30.86
91a -8.1768 106a -0.1208 2.98
91a -8.1768 107a -0.0775 9.19
91a -8.1768 108a 0.1046 2.04
91a -8.1768 110a 0.3894 1.51
92a -8.1127 106a -0.1208 2.21
92a -8.1127 107a -0.0775 1.67
94a -7.2214 112a 0.6705 2.02

151 singlet∆E (eV): 7.25Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 2.9
91a -8.1768 105a -0.1686 16.14
93a -7.3301 111a 0.6307 1.74
93a -7.3301 112a 0.6705 2.22
93a -7.3301 115a 0.9165 1.32
94a -7.2214 111a 0.6307 1.05
94a -7.2214 116a 0.9697 1.44
95a -7.0509 114a 0.7732 1.12
95a -7.0509 115a 0.9165 1.15
95a -7.0509 116a 0.9697 1.71

152 singlet∆E (eV): 7.25Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 105a -0.1686 3.68
92a -8.1127 106a -0.1208 1.02
93a -7.3301 110a 0.3894 1.31
93a -7.3301 114a 0.7732 2.79
93a -7.3301 115a 0.9165 1.09
93a -7.3301 117a 0.9831 2.92
94a -7.2214 112a 0.6705 1.91
94a -7.2214 113a 0.7101 1.55
95a -7.0509 111a 0.6307 1.39
95a -7.0509 114a 0.7732 9.47

153 singlet∆E (eV): 7.27Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 105a -0.1686 1.23
91a -8.1768 107a -0.0775 1.55
94a -7.2214 111a 0.6307 2.35
94a -7.2214 117a 0.9831 1.01
96a -6.7451 114a 0.7732 4.39
96a -6.7451 115a 0.9165 1.9
96a -6.7451 117a 0.9831 12.01
96a -6.7451 118a 1.1377 2.24
96a -6.7451 121a 1.3228 1.08
97a -6.6670 114a 0.7732 1.63

154 singlet∆E (eV): 7.27Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 9.41
89a -8.4782 108a 0.1046 1.29
90a -8.2879 105a -0.1686 8.2
90a -8.2879 107a -0.0775 1.32
91a -8.1768 107a -0.0775 4.84
92a -8.1127 106a -0.1208 3.14
93a -7.3301 111a 0.6307 2.19
94a -7.2214 111a 0.6307 2.1
94a -7.2214 113a 0.7101 9.17
94a -7.2214 114a 0.7732 1.01

155 singlet∆E (eV): 7.28Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 3.82
91a -8.1768 106a -0.1208 2.77
91a -8.1768 107a -0.0775 1.83
92a -8.1127 104a -0.3785 1.08
92a -8.1127 106a -0.1208 17.94
93a -7.3301 109a 0.2187 1.82
93a -7.3301 110a 0.3894 3.03
93a -7.3301 111a 0.6307 1.32
93a -7.3301 112a 0.6705 1.74
93a -7.3301 115a 0.9165 1.1

156 singlet∆E (eV): 7.29Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 106a -0.1208 8
92a -8.1127 104a -0.3785 1.1
92a -8.1127 106a -0.1208 30.25
93a -7.3301 109a 0.2187 1.63
93a -7.3301 110a 0.3894 2.4
94a -7.2214 110a 0.3894 1.1
94a -7.2214 111a 0.6307 2.15
94a -7.2214 113a 0.7101 1.49
95a -7.0509 112a 0.6705 1.28
95a -7.0509 114a 0.7732 9.28

157 singlet∆E (eV): 7.29Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 5.06
90a -8.2879 104a -0.3785 1.52
90a -8.2879 105a -0.1686 2.1
91a -8.1768 106a -0.1208 5.79
91a -8.1768 107a -0.0775 2.32
92a -8.1127 106a -0.1208 10.77
93a -7.3301 113a 0.7101 1.53
94a -7.2214 111a 0.6307 3.75
94a -7.2214 112a 0.6705 3.21
95a -7.0509 114a 0.7732 5.21

158 singlet∆E (eV): 7.30Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 3.17
89a -8.4782 108a 0.1046 3.17
90a -8.2879 105a -0.1686 17.24
90a -8.2879 107a -0.0775 2.4
91a -8.1768 106a -0.1208 1.31
92a -8.1127 106a -0.1208 1.52
92a -8.1127 107a -0.0775 1.27
93a -7.3301 111a 0.6307 1.25
93a -7.3301 113a 0.7101 1.07
94a -7.2214 111a 0.6307 2.94

159 singlet∆E (eV): 7.30Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 1.76
89a -8.4782 108a 0.1046 2.01
90a -8.2879 105a -0.1686 14.68
90a -8.2879 106a -0.1208 1.36
90a -8.2879 107a -0.0775 1.53
93a -7.3301 113a 0.7101 1.79
94a -7.2214 110a 0.3894 1.74
94a -7.2214 111a 0.6307 1.31
94a -7.2214 112a 0.6705 1.95
94a -7.2214 113a 0.7101 3.56

160 singlet∆E (eV): 7.31Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 6.26
89a -8.4782 108a 0.1046 1.38
90a -8.2879 105a -0.1686 15.78
91a -8.1768 107a -0.0775 2.07
93a -7.3301 111a 0.6307 2.53
93a -7.3301 112a 0.6705 1.51
93a -7.3301 113a 0.7101 1.41
94a -7.2214 112a 0.6705 2.54
94a -7.2214 114a 0.7732 2.34
94a -7.2214 116a 0.9697 3.03

161 singlet∆E (eV): 7.31Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 20.97
91a -8.1768 107a -0.0775 3.05
93a -7.3301 113a 0.7101 1.41
94a -7.2214 112a 0.6705 1.24
94a -7.2214 116a 0.9697 1.3
95a -7.0509 114a 0.7732 1.23
95a -7.0509 116a 0.9697 3.78
96a -6.7451 117a 0.9831 1.36
96a -6.7451 118a 1.1377 3.49
96a -6.7451 119a 1.2234 1.44

162 singlet∆E (eV): 7.31Osc. strength : 8.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 2.53
90a -8.2879 105a -0.1686 1.65
91a -8.1768 105a -0.1686 1.01
92a -8.1127 107a -0.0775 1.56
94a -7.2214 113a 0.7101 1.53
95a -7.0509 117a 0.9831 1.02
95a -7.0509 118a 1.1377 1.31
96a -6.7451 115a 0.9165 9.19
96a -6.7451 117a 0.9831 3.11
96a -6.7451 118a 1.1377 4.89

163 singlet∆E (eV): 7.32Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.0509 114a 0.7732 2.27
96a -6.7451 115a 0.9165 1.57
96a -6.7451 117a 0.9831 2.17
96a -6.7451 118a 1.1377 18.03
96a -6.7451 119a 1.2234 1.31
97a -6.6670 114a 0.7732 1.01
97a -6.6670 115a 0.9165 2.52
97a -6.6670 118a 1.1377 2.69
97a -6.6670 120a 1.2732 2.78
98a -6.6504 115a 0.9165 1.44

164 singlet∆E (eV): 7.34Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 8.54
91a -8.1768 106a -0.1208 1.26
92a -8.1127 107a -0.0775 2.01
93a -7.3301 113a 0.7101 3.5
93a -7.3301 115a 0.9165 1.34
94a -7.2214 112a 0.6705 4.2
94a -7.2214 113a 0.7101 7.51
94a -7.2214 115a 0.9165 2.22
95a -7.0509 113a 0.7101 4.66
95a -7.0509 115a 0.9165 5.55

165 singlet∆E (eV): 7.35Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1127 107a -0.0775 1.46
95a -7.0509 117a 0.9831 1.26
95a -7.0509 118a 1.1377 1.51
96a -6.7451 116a 0.9697 1.14
96a -6.7451 117a 0.9831 2.94
96a -6.7451 119a 1.2234 39.46
96a -6.7451 122a 1.5356 1.3
97a -6.6670 118a 1.1377 5.16
97a -6.6670 119a 1.2234 4.85
98a -6.6504 115a 0.9165 1.74

166 singlet∆E (eV): 7.36Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 107a -0.0775 1.03
92a -8.1127 107a -0.0775 6.09
93a -7.3301 113a 0.7101 1.66
93a -7.3301 114a 0.7732 2.51
94a -7.2214 112a 0.6705 2.5
94a -7.2214 113a 0.7101 1.35
95a -7.0509 112a 0.6705 1.07
96a -6.7451 118a 1.1377 1.5
96a -6.7451 119a 1.2234 6.77
97a -6.6670 113a 0.7101 1.58

167 singlet∆E (eV): 7.36Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 3.1
89a -8.4782 105a -0.1686 1.36
90a -8.2879 108a 0.1046 1.02
91a -8.1768 107a -0.0775 5.97
92a -8.1127 107a -0.0775 32.97
93a -7.3301 111a 0.6307 1.94
93a -7.3301 114a 0.7732 1.93
96a -6.7451 118a 1.1377 1.47
96a -6.7451 119a 1.2234 2.08
97a -6.6670 115a 0.9165 1.08

168 singlet∆E (eV): 7.37Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.1768 107a -0.0775 5.08
92a -8.1127 107a -0.0775 6.43
93a -7.3301 111a 0.6307 3.51
93a -7.3301 112a 0.6705 2.25
93a -7.3301 114a 0.7732 8.74
93a -7.3301 117a 0.9831 1.83
94a -7.2214 114a 0.7732 2.35
95a -7.0509 114a 0.7732 1.55
95a -7.0509 116a 0.9697 3.35
95a -7.0509 118a 1.1377 1.22

169 singlet∆E (eV): 7.37Osc. strength : 6.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 105a -0.1686 3.11
91a -8.1768 107a -0.0775 1.49
92a -8.1127 107a -0.0775 1.71
93a -7.3301 111a 0.6307 15.6
93a -7.3301 112a 0.6705 13.53
93a -7.3301 113a 0.7101 4.45
93a -7.3301 115a 0.9165 1.67
93a -7.3301 117a 0.9831 5.78
93a -7.3301 118a 1.1377 2.51
94a -7.2214 111a 0.6307 1.53

170 singlet∆E (eV): 7.38Osc. strength : 7.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 108a 0.1046 1.02
93a -7.3301 110a 0.3894 1.12
93a -7.3301 111a 0.6307 4.73
93a -7.3301 112a 0.6705 3.4
93a -7.3301 114a 0.7732 1.57
94a -7.2214 111a 0.6307 3.94
94a -7.2214 112a 0.6705 6.46
94a -7.2214 114a 0.7732 9.79
94a -7.2214 115a 0.9165 1.46
94a -7.2214 116a 0.9697 1.07

171 singlet∆E (eV): 7.39Osc. strength : 8.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 105a -0.1686 1.15
90a -8.2879 108a 0.1046 1.33
92a -8.1127 107a -0.0775 2
93a -7.3301 112a 0.6705 5.89
93a -7.3301 113a 0.7101 1.4
93a -7.3301 114a 0.7732 2.84
93a -7.3301 117a 0.9831 2.18
94a -7.2214 111a 0.6307 1.4
94a -7.2214 114a 0.7732 3.02
96a -6.7451 118a 1.1377 1.27

172 singlet∆E (eV): 7.41Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 105a -0.1686 29.69
89a -8.4782 106a -0.1208 1.68
89a -8.4782 107a -0.0775 4.04
90a -8.2879 106a -0.1208 13.92
90a -8.2879 108a 0.1046 17.39
92a -8.1127 107a -0.0775 1.47
93a -7.3301 110a 0.3894 2.55
93a -7.3301 111a 0.6307 1.22
100a -6.0145 127a 2.1233 5.9

173 singlet∆E (eV): 7.42Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 105a -0.1686 5.55
89a -8.4782 107a -0.0775 1.17
90a -8.2879 106a -0.1208 1.21
90a -8.2879 107a -0.0775 2.42
90a -8.2879 108a 0.1046 3.44
93a -7.3301 111a 0.6307 6.48
94a -7.2214 111a 0.6307 8.42
94a -7.2214 113a 0.7101 2.63
94a -7.2214 114a 0.7732 23.7
94a -7.2214 115a 0.9165 1.31

174 singlet∆E (eV): 7.42Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2214 111a 0.6307 2.16
94a -7.2214 114a 0.7732 4.35
97a -6.6670 116a 0.9697 3.78
97a -6.6670 117a 0.9831 1.12
97a -6.6670 118a 1.1377 9.3
97a -6.6670 119a 1.2234 12.4
97a -6.6670 120a 1.2732 15.26
97a -6.6670 121a 1.3228 4.68
97a -6.6670 122a 1.5356 3.47
98a -6.6504 116a 0.9697 2.27

175 singlet∆E (eV): 7.43Osc. strength : 6.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 106a -0.1208 1.21
89a -8.4782 105a -0.1686 1.35
90a -8.2879 105a -0.1686 1.52
90a -8.2879 106a -0.1208 1.53
90a -8.2879 108a 0.1046 1.03
91a -8.1768 107a -0.0775 1.08
92a -8.1127 107a -0.0775 1.76
93a -7.3301 111a 0.6307 6.89
93a -7.3301 112a 0.6705 5.07
93a -7.3301 114a 0.7732 11.34

176 singlet∆E (eV): 7.43Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 101a -1.0561 7.29
88a -9.2378 105a -0.1686 2.8
88a -9.2378 106a -0.1208 6.32
88a -9.2378 107a -0.0775 1.27
90a -8.2879 105a -0.1686 2.85
90a -8.2879 106a -0.1208 18.64
90a -8.2879 107a -0.0775 3.88
93a -7.3301 111a 0.6307 1.77
93a -7.3301 112a 0.6705 2.43
93a -7.3301 113a 0.7101 1.84

177 singlet∆E (eV): 7.45Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 101a -1.0561 2.42
88a -9.2378 105a -0.1686 1.11
88a -9.2378 107a -0.0775 2.4
90a -8.2879 106a -0.1208 2.56
90a -8.2879 107a -0.0775 13.02
93a -7.3301 111a 0.6307 1.37
94a -7.2214 114a 0.7732 1.01
96a -6.7451 120a 1.2732 14.76
96a -6.7451 121a 1.3228 1.67
97a -6.6670 121a 1.3228 2.04

178 singlet∆E (eV): 7.45Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 101a -1.0561 1.5
88a -9.2378 107a -0.0775 1.01
90a -8.2879 107a -0.0775 5.92
93a -7.3301 114a 0.7732 6.82
94a -7.2214 114a 0.7732 1.18
95a -7.0509 115a 0.9165 2.51
96a -6.7451 117a 0.9831 1.19
96a -6.7451 120a 1.2732 3.62
96a -6.7451 121a 1.3228 37.92
97a -6.6670 121a 1.3228 2.12

179 singlet∆E (eV): 7.46Osc. strength : 5.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 101a -1.0561 23.89
88a -9.2378 105a -0.1686 6.23
88a -9.2378 106a -0.1208 5.04
88a -9.2378 107a -0.0775 5.85
90a -8.2879 106a -0.1208 6.4
90a -8.2879 107a -0.0775 1.15
93a -7.3301 111a 0.6307 3.52
93a -7.3301 112a 0.6705 6.86
93a -7.3301 114a 0.7732 3.63
95a -7.0509 111a 0.6307 1.23

180 singlet∆E (eV): 7.46Osc. strength : 2.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 101a -1.0561 10.74
88a -9.2378 104a -0.3785 2.16
88a -9.2378 105a -0.1686 1.97
88a -9.2378 106a -0.1208 8.44
90a -8.2879 105a -0.1686 7.16
90a -8.2879 106a -0.1208 3.65
90a -8.2879 107a -0.0775 28.97
93a -7.3301 111a 0.6307 2.03
93a -7.3301 112a 0.6705 7.26
93a -7.3301 114a 0.7732 2.01

181 singlet∆E (eV): 7.47Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 104a -0.3785 1.03
88a -9.2378 106a -0.1208 2.54
88a -9.2378 107a -0.0775 1.68
89a -8.4782 105a -0.1686 1.79
89a -8.4782 107a -0.0775 1.17
90a -8.2879 106a -0.1208 29.34
90a -8.2879 107a -0.0775 10.56
90a -8.2879 108a 0.1046 1.85
91a -8.1768 107a -0.0775 1.16
93a -7.3301 111a 0.6307 2.81

182 singlet∆E (eV): 7.49Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 113a 0.7101 1.5
97a -6.6670 115a 0.9165 1.39
97a -6.6670 116a 0.9697 4.86
97a -6.6670 119a 1.2234 3.16
97a -6.6670 121a 1.3228 12.35
97a -6.6670 122a 1.5356 14.73
97a -6.6670 123a 1.6388 5.57
97a -6.6670 125a 1.8613 2.22
97a -6.6670 133a 2.4839 1.3
98a -6.6504 119a 1.2234 1.92

183 singlet∆E (eV): 7.50Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 106a -0.1208 1
88a -9.2378 107a -0.0775 1.17
93a -7.3301 112a 0.6705 1.25
93a -7.3301 113a 0.7101 1.28
93a -7.3301 116a 0.9697 5.62
94a -7.2214 116a 0.9697 1.02
95a -7.0509 115a 0.9165 1.75
95a -7.0509 116a 0.9697 2.54
96a -6.7451 120a 1.2732 2.49
96a -6.7451 121a 1.3228 1.89

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 101a -1.0561 6.69
88a -9.2378 103a -0.6273 1.17
88a -9.2378 104a -0.3785 12.86
88a -9.2378 106a -0.1208 33.35
88a -9.2378 107a -0.0775 16.03
90a -8.2879 106a -0.1208 4.95
90a -8.2879 107a -0.0775 3.9
93a -7.3301 113a 0.7101 1.45
95a -7.0509 116a 0.9697 1.21
99a -6.4605 123a 1.6388 1.93

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 106a -0.1208 1.24
90a -8.2879 106a -0.1208 1.58
90a -8.2879 107a -0.0775 3.24
93a -7.3301 111a 0.6307 5.33
93a -7.3301 112a 0.6705 3.18
93a -7.3301 113a 0.7101 38.33
93a -7.3301 115a 0.9165 1.82
94a -7.2214 111a 0.6307 1.44
94a -7.2214 113a 0.7101 6.05
94a -7.2214 115a 0.9165 1.28

186 singlet∆E (eV): 7.52Osc. strength : 3.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 112a 0.6705 2.68
93a -7.3301 113a 0.7101 5.91
93a -7.3301 116a 0.9697 4.29
94a -7.2214 116a 0.9697 1.87
95a -7.0509 116a 0.9697 3.17
96a -6.7451 119a 1.2234 1.4
96a -6.7451 120a 1.2732 4.1
97a -6.6670 120a 1.2732 1.44
99a -6.4605 123a 1.6388 11.1
100a -6.0145 124a 1.8211 1.2

187 singlet∆E (eV): 7.54Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 111a 0.6307 2.01
93a -7.3301 112a 0.6705 2.33
93a -7.3301 116a 0.9697 18.99
93a -7.3301 117a 0.9831 1.03
93a -7.3301 118a 1.1377 2.84
94a -7.2214 116a 0.9697 7.31
94a -7.2214 117a 0.9831 1.96
95a -7.0509 115a 0.9165 1.44
95a -7.0509 123a 1.6388 1.33
97a -6.6670 121a 1.3228 1.1

188 singlet∆E (eV): 7.55Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 107a -0.0775 1.4
92a -8.1127 108a 0.1046 1.3
93a -7.3301 116a 0.9697 8.92
94a -7.2214 114a 0.7732 1.06
94a -7.2214 115a 0.9165 1.82
95a -7.0509 115a 0.9165 1.58
95a -7.0509 117a 0.9831 3.58
95a -7.0509 118a 1.1377 2.4
95a -7.0509 120a 1.2732 1.04
96a -6.7451 120a 1.2732 1.36

189 singlet∆E (eV): 7.55Osc. strength : 9.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 114a 0.7732 1.19
93a -7.3301 116a 0.9697 1.2
94a -7.2214 115a 0.9165 3.11
94a -7.2214 117a 0.9831 2.07
95a -7.0509 115a 0.9165 1.94
95a -7.0509 117a 0.9831 2.56
95a -7.0509 118a 1.1377 1.59
96a -6.7451 118a 1.1377 1.07
96a -6.7451 120a 1.2732 10.79
96a -6.7451 121a 1.3228 3.73

190 singlet∆E (eV): 7.56Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.2879 105a -0.1686 1.26
90a -8.2879 107a -0.0775 3.56
93a -7.3301 113a 0.7101 2.36
93a -7.3301 114a 0.7732 3.97
94a -7.2214 113a 0.7101 2
94a -7.2214 115a 0.9165 5.53
94a -7.2214 116a 0.9697 1.99
94a -7.2214 117a 0.9831 5.6
95a -7.0509 115a 0.9165 3.58
95a -7.0509 117a 0.9831 4.23

191 singlet∆E (eV): 7.57Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 106a -0.1208 1.41
93a -7.3301 114a 0.7732 3.43
94a -7.2214 113a 0.7101 1.1
94a -7.2214 114a 0.7732 2.44
94a -7.2214 116a 0.9697 1.15
95a -7.0509 112a 0.6705 1.12
95a -7.0509 115a 0.9165 1.16
95a -7.0509 116a 0.9697 3.34
99a -6.4605 123a 1.6388 4.88
100a -6.0145 128a 2.1585 2.66

192 singlet∆E (eV): 7.58Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1127 105a -0.1686 1.2
92a -8.1127 108a 0.1046 55.09
97a -6.6670 118a 1.1377 1.17
97a -6.6670 119a 1.2234 3.66
97a -6.6670 121a 1.3228 9.57
97a -6.6670 122a 1.5356 1.11
97a -6.6670 126a 1.9319 1.13
98a -6.6504 119a 1.2234 1.19
98a -6.6504 121a 1.3228 3.6
98a -6.6504 122a 1.5356 1.28

193 singlet∆E (eV): 7.58Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.1127 108a 0.1046 19
96a -6.7451 120a 1.2732 1.03
97a -6.6670 118a 1.1377 4.08
97a -6.6670 119a 1.2234 5.41
97a -6.6670 121a 1.3228 33.04
97a -6.6670 122a 1.5356 1.72
97a -6.6670 123a 1.6388 4.55
97a -6.6670 126a 1.9319 1.43
98a -6.6504 119a 1.2234 2.8
98a -6.6504 121a 1.3228 10.25

194 singlet∆E (eV): 7.60Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3301 115a 0.9165 3.27
93a -7.3301 116a 0.9697 6.44
93a -7.3301 118a 1.1377 1.14
94a -7.2214 112a 0.6705 5.24
94a -7.2214 114a 0.7732 5.17
94a -7.2214 116a 0.9697 35.25
94a -7.2214 121a 1.3228 1.22
95a -7.0509 114a 0.7732 1.59
95a -7.0509 116a 0.9697 4.74
95a -7.0509 119a 1.2234 1.45

195 singlet∆E (eV): 7.61Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 101a -1.0561 12.99
88a -9.2378 102a -0.8397 2.77
88a -9.2378 105a -0.1686 4.15
88a -9.2378 107a -0.0775 5.82
89a -8.4782 107a -0.0775 1.25
96a -6.7451 119a 1.2234 2.61
96a -6.7451 121a 1.3228 2.97
96a -6.7451 122a 1.5356 5.78
97a -6.6670 120a 1.2732 1.56
97a -6.6670 121a 1.3228 1.4

196 singlet∆E (eV): 7.61Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2378 101a -1.0561 8.18
88a -9.2378 102a -0.8397 2.06
88a -9.2378 105a -0.1686 2.61
88a -9.2378 107a -0.0775 3.42
91a -8.1768 108a 0.1046 1.79
92a -8.1127 108a 0.1046 2.21
94a -7.2214 116a 0.9697 3.9
96a -6.7451 119a 1.2234 1.15
96a -6.7451 120a 1.2732 1.83
96a -6.7451 121a 1.3228 2.42

197 singlet∆E (eV): 7.61Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4722 106a -0.1208 1.1
88a -9.2378 101a -1.0561 15.89
88a -9.2378 102a -0.8397 3.7
88a -9.2378 103a -0.6273 1.51
88a -9.2378 105a -0.1686 5.26
88a -9.2378 106a -0.1208 1.32
88a -9.2378 107a -0.0775 6.73
89a -8.4782 107a -0.0775 1.12
91a -8.1768 108a 0.1046 4.25
92a -8.1127 108a 0.1046 1.07

198 singlet∆E (eV): 7.64Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 106a -0.1208 1.12
91a -8.1768 108a 0.1046 16.71
93a -7.3301 114a 0.7732 4.14
94a -7.2214 116a 0.9697 1.24
94a -7.2214 117a 0.9831 1.65
95a -7.0509 120a 1.2732 1.5
96a -6.7451 120a 1.2732 3.33
96a -6.7451 122a 1.5356 1.71
96a -6.7451 123a 1.6388 6.26
98a -6.6504 119a 1.2234 1.31

199 singlet∆E (eV): 7.64Osc. strength : 9.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 104a -0.3785 1.33
89a -8.4782 105a -0.1686 6.41
89a -8.4782 106a -0.1208 76.2
94a -7.2214 115a 0.9165 1.83
99a -6.4605 124a 1.8211 1.5

200 singlet∆E (eV): 7.65Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.4782 106a -0.1208 1.85
91a -8.1768 108a 0.1046 8.56
94a -7.2214 114a 0.7732 1.11
94a -7.2214 117a 0.9831 1.53
96a -6.7451 120a 1.2732 3.86
96a -6.7451 122a 1.5356 1.27
96a -6.7451 123a 1.6388 5.15
97a -6.6670 123a 1.6388 1.31
99a -6.4605 124a 1.8211 27.83
99a -6.4605 125a 1.8613 1

Final results

Total Energy -1893.50133911 Eh
Final Single Point Energy -1893.40940432
CPCM Dielectric -0.05892281 Eh
Nuclear Repulsion 2653.22608141 Eh

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