GENERAL INFO

Title: /Principal_dataset/3b 3b-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328887
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H10N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.747855
S2 C20 1.747805
H3 C11 1.084392
N4 C23 1.371244
N4 H27 1.007152
N4 H28 1.018720
N5 H29 1.025295
N5 C17 1.361735
N5 H30 1.006840
O6 C26 1.284771
O7 C16 1.287681
C8 C15 1.511682
C8 H31 1.095531
C8 C25 1.517354
C8 C12 1.518334
C9 C10 1.384987
C9 H32 1.085004
C9 C11 1.390297
C10 C12 1.395386
C10 H33 1.085297
C11 C13 1.386320
C12 C14 1.390450
C13 C14 1.390168
C13 H34 1.084990
C14 H35 1.084129
C15 C16 1.418730
C15 C17 1.393394
C16 N18 1.358256
C17 N19 1.346452
N18 C20 1.338305
N19 C20 1.342387
N21 C23 1.343341
N21 C22 1.343433
C22 N24 1.337128
C23 C25 1.394035
N24 C26 1.359333
C25 C26 1.417855

Solvation input

CPCM Dielectric -0.91295165Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1852.29467256 Eh
Nuclear Repulsion 2401.73585331 Eh
Electronic Energy -4254.03052587 Eh
One Electron Energy -7408.26636391 Eh
Two Electron Energy 3154.23583804 Eh
Potential Energy -3697.58161588 Eh
Kinetic Energy 1845.28694332 Eh
Virial Ratio 2.00379764

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.37209 -2.49345 2.87863
y 0.76297 -0.43479 0.32818
z 15.98097 -7.84922 8.13175
μ [Debye] 21.94201

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -68.071540 0.00 0 0.0000
1 singlet -67.927900 3.91 31525 317.210 6.98E-03 -1.02E-01 9.65E-02 -2.30E-01 2.70E-01
2 singlet -67.925888 3.96 31967 312.828 1.05E-02 -2.39E-01 1.27E-01 1.86E-01 3.28E-01
3 singlet -67.922931 4.04 32616 306.603 6.31E-02 -7.12E-01 2.09E-01 2.93E-01 7.98E-01
4 singlet -67.919773 4.13 33309 300.223 7.36E-02 1.32E-01 -7.79E-02 8.39E-01 8.53E-01
5 singlet -67.916715 4.21 33980 294.294 3.74E-02 -1.51E-01 -5.61E-01 1.58E-01 6.02E-01
6 singlet -67.916400 4.22 34049 293.697 4.10E-02 1.51E-01 5.88E-01 1.65E-01 6.29E-01
7 singlet -67.914561 4.27 34453 290.256 8.38E-04 2.16E-02 -6.47E-02 5.78E-02 8.95E-02
8 singlet -67.913625 4.30 34658 288.535 2.72E-02 -4.82E-01 7.95E-02 1.41E-01 5.08E-01
9 singlet -67.913260 4.31 34738 287.870 2.26E-02 3.89E-01 -1.10E-01 -2.24E-01 4.63E-01
10 singlet -67.911279 4.36 35173 284.311 6.16E-01 -2.23 4.16E-01 7.72E-01 2.40
11 singlet -67.908978 4.42 35678 280.286 7.07E-02 -6.52E-01 2.36E-01 -4.13E-01 8.08E-01
12 singlet -67.908540 4.44 35774 279.534 4.47E-02 2.73E-01 2.29E-01 5.33E-01 6.41E-01
13 singlet -67.907577 4.46 35985 277.893 1.20E-03 -2.36E-02 -4.62E-02 9.11E-02 1.04E-01
14 singlet -67.907293 4.47 36048 277.412 3.39E-03 1.63E-01 -3.25E-02 5.74E-02 1.76E-01
15 singlet -67.904984 4.53 36555 273.565 1.29E-02 -1.22E-01 -1.24E-01 2.93E-01 3.41E-01
16 singlet -67.904581 4.54 36643 272.906 2.38E-02 5.14E-02 3.09E-04 4.59E-01 4.62E-01
17 singlet -67.903266 4.58 36932 270.773 1.96E-02 2.31E-01 -1.03E-02 3.48E-01 4.18E-01
18 singlet -67.902798 4.59 37034 270.022 9.15E-03 4.00E-02 -1.03E-01 2.62E-01 2.85E-01
19 singlet -67.901365 4.63 37349 267.748 5.48E-02 -2.76E-01 3.28E-02 -6.37E-01 6.95E-01
20 singlet -67.900944 4.64 37441 267.088 1.77E-02 9.29E-02 -7.74E-02 3.76E-01 3.95E-01
21 singlet -67.900037 4.67 37640 265.675 5.83E-02 9.27E-02 1.17E-01 6.98E-01 7.14E-01
22 singlet -67.899108 4.69 37844 264.243 2.29E-02 -1.50E-01 -3.94E-01 -1.47E-01 4.47E-01
23 singlet -67.898811 4.70 37910 263.788 1.26E-02 -3.52E-02 -1.41E-01 -2.98E-01 3.31E-01
24 singlet -67.897826 4.73 38126 262.294 6.08E-02 3.93E-02 5.94E-01 -4.12E-01 7.25E-01
25 singlet -67.895391 4.79 38660 258.668 4.16E-02 -2.92E-01 -5.18E-01 8.67E-03 5.95E-01
26 singlet -67.893787 4.84 39012 256.333 1.10E-02 2.59E-01 9.07E-02 1.35E-01 3.06E-01
27 singlet -67.893020 4.86 39180 255.232 8.78E-05 -3.21E-03 1.05E-02 2.48E-02 2.72E-02
28 singlet -67.892217 4.88 39357 254.089 2.10E-02 -6.09E-02 8.77E-03 -4.15E-01 4.20E-01
29 singlet -67.891585 4.90 39495 253.197 3.19E-03 -1.27E-01 2.49E-02 9.90E-02 1.63E-01
30 singlet -67.891369 4.90 39543 252.893 1.12E-02 -3.01E-01 4.49E-04 -5.65E-02 3.06E-01
31 singlet -67.890844 4.92 39658 252.159 7.05E-03 -2.11E-01 1.74E-02 -1.16E-01 2.42E-01
32 singlet -67.890626 4.92 39706 251.855 2.86E-03 -1.07E-01 6.98E-02 8.54E-02 1.54E-01
33 singlet -67.890050 4.94 39832 251.055 2.21E-03 4.58E-02 5.82E-02 -1.13E-01 1.35E-01
34 singlet -67.889818 4.94 39883 250.734 5.66E-03 -1.73E-01 -7.57E-02 -1.04E-01 2.16E-01
35 singlet -67.888355 4.98 40204 248.732 3.73E-03 9.61E-02 -1.05E-01 1.01E-01 1.74E-01
36 singlet -67.887869 5.00 40311 248.074 7.06E-04 -6.11E-02 -3.09E-02 -3.26E-02 7.59E-02
37 singlet -67.887829 5.00 40320 248.021 3.85E-03 2.42E-02 1.63E-01 -6.34E-02 1.77E-01
38 singlet -67.886751 5.03 40556 246.573 3.96E-02 4.53E-01 -2.39E-01 -2.41E-01 5.67E-01
39 singlet -67.886241 5.04 40668 245.894 1.13E-02 2.18E-01 -9.01E-02 -1.91E-01 3.03E-01
40 singlet -67.885735 5.06 40779 245.225 4.48E-03 1.30E-01 -1.08E-01 -8.46E-02 1.90E-01
41 singlet -67.885199 5.07 40897 244.519 4.69E-02 -5.04E-01 5.82E-02 3.46E-01 6.14E-01
42 singlet -67.884504 5.09 41050 243.610 1.29E-02 -1.82E-01 -1.09E-02 2.65E-01 3.21E-01
43 singlet -67.883376 5.12 41297 242.151 5.35E-02 -5.39E-01 1.40E-01 -3.40E-01 6.53E-01
44 singlet -67.883039 5.13 41371 241.717 2.98E-02 -4.66E-01 1.80E-03 -1.38E-01 4.86E-01
45 singlet -67.882001 5.16 41599 240.394 2.75E-02 1.07E-01 -5.58E-02 -4.50E-01 4.66E-01
46 singlet -67.880720 5.19 41880 238.780 3.05E-03 6.94E-02 8.44E-02 -1.09E-01 1.55E-01
47 singlet -67.880096 5.21 42017 238.002 1.49E-02 -5.58E-02 8.48E-02 -3.26E-01 3.41E-01
48 singlet -67.879182 5.23 42218 236.871 3.15E-03 -3.70E-02 -1.00E-02 1.52E-01 1.56E-01
49 singlet -67.879010 5.24 42255 236.659 3.00E-02 -1.74E-01 7.92E-02 4.44E-01 4.83E-01
50 singlet -67.878806 5.24 42300 236.409 1.47E-03 7.66E-02 -7.33E-02 -1.38E-02 1.07E-01
51 singlet -67.878784 5.25 42305 236.381 1.39E-03 1.02E-01 -1.85E-02 -9.56E-03 1.04E-01
52 singlet -67.878450 5.25 42378 235.972 3.87E-03 -6.62E-02 -3.22E-02 1.57E-01 1.73E-01
53 singlet -67.877921 5.27 42494 235.328 5.25E-02 -5.86E-01 2.14E-01 1.31E-01 6.38E-01
54 singlet -67.877279 5.29 42635 234.551 1.87E-02 -3.45E-01 8.17E-02 -1.37E-01 3.80E-01
55 singlet -67.877012 5.29 42694 234.229 2.80E-03 1.30E-01 -3.21E-02 5.91E-02 1.47E-01
56 singlet -67.876369 5.31 42835 233.457 1.12E-02 9.40E-02 7.43E-02 2.68E-01 2.94E-01
57 singlet -67.875991 5.32 42918 233.006 6.47E-04 -5.02E-02 2.49E-02 -4.25E-02 7.04E-02
58 singlet -67.874924 5.35 43152 231.742 1.15E-02 -2.80E-01 -9.48E-03 9.78E-02 2.97E-01
59 singlet -67.874639 5.36 43215 231.406 6.37E-03 9.48E-02 -1.98E-01 1.50E-02 2.20E-01
60 singlet -67.874399 5.36 43267 231.125 5.22E-03 -1.39E-01 -4.37E-02 -1.35E-01 1.99E-01
61 singlet -67.873718 5.38 43417 230.328 1.02E-02 -8.23E-02 -2.07E-01 -1.67E-01 2.79E-01
62 singlet -67.873435 5.39 43479 230.000 5.82E-03 6.06E-02 -1.92E-01 -5.75E-02 2.10E-01
63 singlet -67.872802 5.41 43618 229.267 8.11E-03 -1.52E-01 -1.02E-01 1.65E-01 2.47E-01
64 singlet -67.872520 5.42 43680 228.941 1.88E-02 5.88E-02 -2.00E-05 3.72E-01 3.77E-01
65 singlet -67.872068 5.43 43779 228.423 2.55E-02 4.07E-01 -1.40E-01 8.16E-02 4.38E-01
66 singlet -67.871791 5.44 43840 228.107 3.83E-03 7.62E-02 -1.19E-01 9.37E-02 1.69E-01
67 singlet -67.871406 5.45 43924 227.667 1.30E-03 6.60E-02 7.34E-02 2.82E-03 9.88E-02
68 singlet -67.871349 5.45 43937 227.603 2.43E-03 4.13E-02 -1.14E-01 5.83E-02 1.35E-01
69 singlet -67.870768 5.46 44064 226.944 6.86E-03 1.94E-01 -1.02E-01 5.55E-02 2.26E-01
70 singlet -67.870193 5.48 44190 226.296 1.38E-03 -1.43E-02 -6.57E-02 7.60E-02 1.01E-01
71 singlet -67.869863 5.49 44263 225.926 5.57E-03 2.13E-02 -1.65E-01 1.16E-01 2.03E-01
72 singlet -67.869173 5.51 44414 225.155 5.29E-03 -1.95E-01 -3.05E-02 9.53E-03 1.98E-01
73 singlet -67.869124 5.51 44425 225.101 8.51E-03 9.02E-03 7.40E-02 -2.39E-01 2.51E-01
74 singlet -67.868868 5.51 44481 224.817 1.50E-02 -1.94E-01 1.14E-01 2.45E-01 3.34E-01
75 singlet -67.868662 5.52 44526 224.588 6.63E-03 2.01E-01 8.39E-02 -3.45E-02 2.21E-01
76 singlet -67.868407 5.53 44582 224.306 6.52E-04 5.52E-02 1.86E-03 4.19E-02 6.94E-02
77 singlet -67.868131 5.53 44643 224.002 1.35E-02 -1.60E-01 -2.23E-01 1.56E-01 3.16E-01
78 singlet -67.867901 5.54 44693 223.749 9.40E-04 -7.67E-02 2.61E-02 1.88E-02 8.32E-02
79 singlet -67.867471 5.55 44788 223.277 1.81E-02 -1.47E-01 -1.30E-01 3.08E-01 3.65E-01
80 singlet -67.867128 5.56 44863 222.903 4.14E-04 -3.88E-02 -2.55E-03 3.91E-02 5.51E-02
81 singlet -67.866684 5.57 44961 222.419 1.66E-02 -1.09E-01 -2.11E-01 2.55E-01 3.48E-01
82 singlet -67.866404 5.58 45022 222.116 1.81E-02 -2.27E-01 -2.74E-01 7.59E-02 3.64E-01
83 singlet -67.865998 5.59 45111 221.677 7.13E-02 4.02E-01 3.33E-01 4.96E-01 7.21E-01
84 singlet -67.865417 5.61 45239 221.053 2.45E-02 7.15E-02 -1.25E-01 3.96E-01 4.22E-01
85 singlet -67.864251 5.64 45494 219.809 7.69E-04 3.51E-02 -6.55E-02 -5.89E-03 7.46E-02
86 singlet -67.864135 5.64 45520 219.686 4.80E-02 -2.20E-01 -2.92E-01 -4.61E-01 5.89E-01
87 singlet -67.863507 5.66 45658 219.023 2.01E-02 -3.28E-01 1.49E-02 1.92E-01 3.81E-01
88 singlet -67.862965 5.68 45777 218.454 7.96E-03 -1.23E-01 8.10E-02 -1.88E-01 2.39E-01
89 singlet -67.862589 5.69 45859 218.061 7.72E-03 -1.94E-01 -8.16E-02 1.04E-01 2.35E-01
90 singlet -67.862343 5.69 45913 217.805 6.50E-03 5.92E-02 1.80E-01 1.02E-01 2.16E-01
91 singlet -67.861811 5.71 46030 217.252 2.61E-03 -1.25E-01 4.62E-02 2.80E-02 1.36E-01
92 singlet -67.861560 5.71 46085 216.992 6.80E-03 2.04E-01 1.55E-02 -8.17E-02 2.20E-01
93 singlet -67.861058 5.73 46195 216.475 1.22E-02 -1.62E-01 7.53E-02 -2.34E-01 2.95E-01
94 singlet -67.860557 5.74 46305 215.960 5.08E-03 1.07E-02 -1.74E-01 -7.53E-02 1.90E-01
95 singlet -67.859944 5.76 46440 215.335 1.35E-02 7.69E-02 -1.23E-01 -2.74E-01 3.10E-01
96 singlet -67.859417 5.77 46555 214.800 2.01E-03 -5.83E-03 -4.17E-02 -1.11E-01 1.19E-01
97 singlet -67.859029 5.78 46641 214.408 4.68E-03 8.61E-02 1.57E-01 -2.93E-02 1.81E-01
98 singlet -67.858818 5.79 46687 214.195 2.38E-02 -2.52E-01 3.18E-01 5.13E-02 4.09E-01
99 singlet -67.858475 5.80 46762 213.851 4.84E-03 -1.00E-01 1.00E-01 -1.17E-01 1.84E-01
100 singlet -67.858379 5.80 46783 213.754 1.28E-02 -7.27E-02 1.26E-01 2.62E-01 3.00E-01
101 singlet -67.858098 5.81 46845 213.472 7.73E-03 1.53E-01 1.72E-01 3.18E-02 2.33E-01
102 singlet -67.857773 5.82 46916 213.148 1.93E-02 -3.53E-01 -9.05E-02 -5.09E-02 3.68E-01
103 singlet -67.857502 5.82 46976 212.878 4.63E-02 -5.19E-01 -6.27E-02 2.27E-01 5.70E-01
104 singlet -67.857205 5.83 47041 212.583 1.36E-02 5.08E-02 2.11E-01 -2.18E-01 3.08E-01
105 singlet -67.856803 5.84 47129 212.186 1.60E-02 3.00E-01 -2.42E-02 1.45E-01 3.34E-01
106 singlet -67.856580 5.85 47178 211.965 4.76E-02 3.17E-01 4.07E-01 2.56E-01 5.76E-01
107 singlet -67.856386 5.85 47221 211.774 1.71E-02 -2.94E-01 -3.58E-02 -1.77E-01 3.45E-01
108 singlet -67.855859 5.87 47336 211.257 1.65E-02 -2.17E-01 1.23E-01 2.29E-01 3.39E-01
109 singlet -67.855553 5.88 47404 210.957 6.15E-03 -1.51E-01 -7.14E-02 -1.21E-01 2.06E-01
110 singlet -67.854912 5.89 47544 210.333 4.64E-02 5.04E-01 1.38E-01 -2.18E-01 5.66E-01
111 singlet -67.854791 5.90 47571 210.215 1.27E-02 2.24E-01 1.84E-01 6.20E-02 2.97E-01
112 singlet -67.854573 5.90 47618 210.005 7.62E-03 -1.53E-01 1.69E-01 1.83E-02 2.29E-01
113 singlet -67.854454 5.91 47645 209.889 1.40E-03 -6.36E-02 -4.34E-02 -6.15E-02 9.86E-02
114 singlet -67.854103 5.92 47722 209.551 1.36E-02 2.29E-01 -8.87E-02 -1.83E-01 3.07E-01
115 singlet -67.853936 5.92 47758 209.389 1.96E-02 2.63E-01 -1.25E-01 2.24E-01 3.68E-01
116 singlet -67.853656 5.93 47820 209.120 4.29E-03 -8.30E-02 -1.30E-01 -7.43E-02 1.71E-01
117 singlet -67.853132 5.94 47935 208.619 3.58E-02 -4.27E-01 2.40E-01 -7.27E-02 4.95E-01
118 singlet -67.852907 5.95 47984 208.404 5.10E-02 -5.09E-01 -2.46E-01 1.71E-01 5.91E-01
119 singlet -67.852762 5.95 48016 208.266 8.20E-03 5.20E-02 2.06E-01 -1.05E-01 2.37E-01
120 singlet -67.852580 5.96 48056 208.093 2.03E-02 -2.13E-01 -9.35E-02 2.91E-01 3.73E-01
121 singlet -67.852167 5.97 48147 207.701 9.90E-03 -2.35E-01 -1.10E-01 1.00E-02 2.60E-01
122 singlet -67.851959 5.98 48192 207.504 8.03E-03 6.55E-02 9.06E-02 2.05E-01 2.34E-01
123 singlet -67.851927 5.98 48199 207.474 1.23E-02 -7.04E-02 1.24E-01 2.52E-01 2.89E-01
124 singlet -67.851697 5.98 48250 207.257 1.20E-02 1.32E-01 7.68E-02 2.42E-01 2.87E-01
125 singlet -67.851388 5.99 48318 206.966 4.27E-02 5.12E-01 -4.33E-02 1.61E-01 5.39E-01
126 singlet -67.851136 6.00 48373 206.730 1.43E-02 2.46E-01 -1.71E-01 8.72E-02 3.12E-01
127 singlet -67.850915 6.00 48421 206.522 4.17E-03 4.28E-02 -1.31E-01 -9.61E-02 1.68E-01
128 singlet -67.850797 6.01 48447 206.412 3.57E-02 4.21E-01 -7.66E-02 -2.43E-01 4.92E-01
129 singlet -67.850442 6.02 48525 206.080 4.00E-02 4.31E-01 -2.73E-01 -1.02E-01 5.21E-01
130 singlet -67.849710 6.04 48686 205.401 4.77E-02 5.62E-01 -5.09E-02 -5.68E-02 5.67E-01
131 singlet -67.849401 6.04 48754 205.115 3.43E-03 5.53E-02 4.73E-02 -1.33E-01 1.52E-01
132 singlet -67.849096 6.05 48821 204.833 1.78E-02 2.75E-02 -8.40E-02 -3.35E-01 3.46E-01
133 singlet -67.848884 6.06 48867 204.639 4.01E-02 -1.95E-01 3.36E-01 3.44E-01 5.20E-01
134 singlet -67.848321 6.07 48991 204.122 3.42E-03 -1.41E-01 -5.07E-02 1.98E-02 1.51E-01
135 singlet -67.847916 6.09 49080 203.753 1.45E-03 -3.71E-02 8.08E-02 4.30E-02 9.88E-02
136 singlet -67.847646 6.09 49139 203.507 1.13E-03 -2.66E-02 -6.59E-02 -5.03E-02 8.71E-02
137 singlet -67.847222 6.10 49232 203.123 7.50E-02 1.33E-01 4.18E-01 -5.55E-01 7.08E-01
138 singlet -67.846878 6.11 49307 202.811 2.59E-02 2.00E-01 -3.59E-02 -3.62E-01 4.16E-01
139 singlet -67.846728 6.12 49340 202.676 1.80E-02 -2.36E-01 -2.53E-01 1.00E-02 3.46E-01
140 singlet -67.846398 6.13 49413 202.379 7.91E-03 -2.23E-01 5.22E-02 9.39E-04 2.29E-01
141 singlet -67.846032 6.14 49493 202.050 2.48E-02 2.22E-01 -6.94E-02 3.32E-01 4.06E-01
142 singlet -67.845780 6.14 49548 201.825 4.80E-02 1.14E-01 5.04E-01 -2.26E-01 5.64E-01
143 singlet -67.845379 6.15 49636 201.467 1.48E-02 1.80E-01 1.27E-01 2.23E-01 3.13E-01
144 singlet -67.844483 6.18 49833 200.672 4.25E-02 1.91E-01 4.87E-01 -8.23E-02 5.30E-01
145 singlet -67.844259 6.18 49882 200.474 8.97E-03 1.95E-02 1.04E-01 -2.18E-01 2.43E-01
146 singlet -67.844035 6.19 49931 200.277 2.45E-02 -2.71E-01 -2.91E-01 -5.54E-02 4.02E-01
147 singlet -67.843730 6.20 49998 200.009 2.60E-03 1.26E-01 2.36E-02 -2.21E-02 1.30E-01
148 singlet -67.843488 6.21 50051 199.796 4.27E-02 -4.10E-01 -2.73E-01 1.93E-01 5.30E-01
149 singlet -67.843063 6.22 50145 199.425 5.66E-02 -1.32E-01 -5.57E-01 -2.10E-01 6.10E-01
150 singlet -67.842890 6.22 50183 199.274 6.75E-03 -1.12E-01 1.95E-02 1.76E-01 2.10E-01
151 singlet -67.842508 6.23 50266 198.942 1.26E-02 2.60E-01 -1.22E-01 -2.03E-03 2.88E-01
152 singlet -67.842329 6.24 50306 198.786 2.72E-03 1.03E-01 4.05E-02 7.43E-02 1.33E-01
153 singlet -67.842258 6.24 50321 198.725 7.34E-03 3.87E-03 -1.71E-01 -1.35E-01 2.19E-01
154 singlet -67.841988 6.25 50381 198.491 4.89E-03 4.19E-02 -8.36E-02 1.52E-01 1.78E-01
155 singlet -67.841650 6.26 50455 198.199 1.27E-02 -1.78E-01 -2.24E-01 -2.63E-02 2.88E-01
156 singlet -67.841319 6.26 50527 197.914 1.30E-02 1.59E-01 2.41E-01 3.59E-02 2.91E-01
157 singlet -67.840904 6.28 50618 197.558 7.37E-03 1.56E-01 -1.26E-01 -8.62E-02 2.18E-01
158 singlet -67.840847 6.28 50631 197.509 8.79E-03 -2.36E-01 1.51E-02 -2.83E-02 2.39E-01
159 singlet -67.840676 6.28 50669 197.363 3.23E-02 -1.73E-01 -3.70E-01 -2.06E-01 4.58E-01
160 singlet -67.840484 6.29 50711 197.199 1.54E-02 -1.33E-01 -2.85E-01 3.43E-02 3.17E-01
161 singlet -67.840119 6.30 50791 196.888 2.85E-03 -6.57E-02 -4.84E-02 -1.08E-01 1.35E-01
162 singlet -67.840005 6.30 50816 196.791 1.18E-02 -1.03E-01 -2.49E-01 5.94E-02 2.76E-01
163 singlet -67.839534 6.31 50919 196.391 4.51E-02 1.28E-01 5.20E-01 7.09E-02 5.40E-01
164 singlet -67.839112 6.32 51012 196.035 2.94E-03 7.77E-02 -1.11E-01 -2.32E-02 1.37E-01
165 singlet -67.838966 6.33 51044 195.912 8.62E-03 -1.56E-01 4.86E-02 1.69E-01 2.35E-01
166 singlet -67.838854 6.33 51068 195.818 1.46E-03 -7.37E-02 -5.80E-02 -2.53E-02 9.72E-02
167 singlet -67.838371 6.34 51175 195.412 1.82E-02 2.00E-02 -3.26E-01 -1.04E-01 3.43E-01
168 singlet -67.838090 6.35 51236 195.177 1.95E-02 2.94E-01 1.34E-01 -1.43E-01 3.54E-01
169 singlet -67.837489 6.37 51368 194.676 8.53E-02 -1.22E-01 -7.05E-01 -1.86E-01 7.39E-01
170 singlet -67.837273 6.37 51415 194.496 3.17E-02 -3.16E-01 3.21E-01 -1.20E-02 4.50E-01
171 singlet -67.837150 6.38 51443 194.394 4.42E-03 1.24E-01 -8.49E-02 -7.43E-02 1.68E-01
172 singlet -67.836862 6.39 51506 194.155 2.64E-02 8.90E-02 3.35E-01 2.19E-01 4.10E-01
173 singlet -67.836777 6.39 51524 194.085 1.04E-02 9.24E-02 2.37E-01 4.42E-02 2.58E-01
174 singlet -67.836292 6.40 51631 193.685 2.04E-02 3.42E-02 3.57E-01 4.32E-02 3.61E-01
175 singlet -67.836123 6.41 51668 193.546 9.93E-03 1.12E-01 -1.94E-01 -1.13E-01 2.51E-01
176 singlet -67.836010 6.41 51693 193.453 1.40E-02 -4.47E-02 1.68E-01 -2.43E-01 2.99E-01
177 singlet -67.835478 6.42 51809 193.017 9.29E-03 -3.78E-02 6.88E-02 2.30E-01 2.43E-01
178 singlet -67.835415 6.43 51823 192.966 5.19E-02 -4.83E-02 4.30E-01 3.76E-01 5.74E-01
179 singlet -67.835004 6.44 51913 192.631 5.84E-02 -2.52E-01 -5.28E-01 1.66E-01 6.08E-01
180 singlet -67.835001 6.44 51914 192.628 2.30E-02 -2.13E-01 -2.41E-01 2.06E-01 3.82E-01
181 singlet -67.834352 6.45 52056 192.101 5.38E-03 -1.82E-01 -5.74E-03 2.49E-02 1.84E-01
182 singlet -67.834146 6.46 52102 191.934 2.02E-02 3.23E-01 -6.17E-02 1.38E-01 3.57E-01
183 singlet -67.834041 6.46 52125 191.849 2.12E-03 2.89E-02 -1.06E-01 3.48E-02 1.15E-01
184 singlet -67.833905 6.47 52155 191.739 9.57E-04 1.20E-02 6.39E-02 4.25E-02 7.77E-02
185 singlet -67.833407 6.48 52264 191.338 8.97E-02 1.72E-02 7.45E-01 9.66E-02 7.51E-01
186 singlet -67.833349 6.48 52277 191.292 5.93E-03 -4.45E-02 8.91E-02 1.65E-01 1.93E-01
187 singlet -67.833151 6.49 52320 191.133 2.88E-03 2.26E-02 -6.06E-02 1.18E-01 1.34E-01
188 singlet -67.833096 6.49 52332 191.089 3.42E-02 1.05E-01 4.07E-01 1.96E-01 4.64E-01
189 singlet -67.832894 6.49 52377 190.927 1.04E-02 -1.97E-01 -1.25E-01 -1.05E-01 2.56E-01
190 singlet -67.832530 6.50 52456 190.637 2.17E-02 -1.65E-01 -3.30E-01 -1.51E-02 3.69E-01
191 singlet -67.832228 6.51 52523 190.396 1.69E-02 -2.87E-01 -8.88E-02 1.25E-01 3.26E-01
192 singlet -67.832035 6.52 52565 190.243 2.49E-02 4.83E-02 -3.79E-01 -9.65E-02 3.95E-01
193 singlet -67.831448 6.53 52694 189.777 3.95E-02 -2.50E-01 4.13E-01 -1.14E-01 4.97E-01
194 singlet -67.831118 6.54 52766 189.517 1.04E-02 1.25E-01 2.01E-01 9.37E-02 2.54E-01
195 singlet -67.830924 6.55 52809 189.364 1.93E-02 -2.58E-01 -1.39E-01 1.85E-01 3.47E-01
196 singlet -67.830540 6.56 52893 189.062 1.40E-03 -5.99E-02 -5.80E-02 4.23E-02 9.35E-02
197 singlet -67.830473 6.56 52908 189.010 7.57E-03 -1.51E-01 5.36E-02 1.46E-01 2.17E-01
198 singlet -67.830084 6.57 52993 188.705 5.33E-02 2.21E-01 2.94E-01 4.42E-01 5.75E-01
199 singlet -67.829916 6.57 53030 188.574 3.78E-02 -2.68E-01 -4.02E-01 -2.67E-02 4.84E-01
200 singlet -67.829519 6.59 53117 188.265 3.80E-02 9.01E-02 4.75E-01 -3.86E-02 4.85E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.91Osc. strength : 6.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 97a 0.0254 2.14
96a -4.5928 97a 0.0254 95.01
96a -4.5928 98a 0.1187 1.21

2 singlet∆E (eV): 3.96Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 100a 0.4190 1.1
95a -4.9179 100a 0.4190 5.35
96a -4.5928 97a 0.0254 1.31
96a -4.5928 98a 0.1187 77.96
96a -4.5928 99a 0.1716 5.74
96a -4.5928 101a 0.4446 5.04

3 singlet∆E (eV): 4.04Osc. strength : 6.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 99a 0.1716 1.58
96a -4.5928 98a 0.1187 8.42
96a -4.5928 99a 0.1716 86.07

4 singlet∆E (eV): 4.13Osc. strength : 7.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 98a 0.1187 4.15
93a -4.9377 99a 0.1716 1
95a -4.9179 97a 0.0254 1.75
95a -4.9179 98a 0.1187 22.62
95a -4.9179 99a 0.1716 5.82
95a -4.9179 101a 0.4446 4.01
95a -4.9179 105a 0.8543 1.14
96a -4.5928 100a 0.4190 49.73
96a -4.5928 101a 0.4446 2.38

5 singlet∆E (eV): 4.21Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 98a 0.1187 1.31
94a -4.9268 98a 0.1187 38.25
94a -4.9268 99a 0.1716 9.19
94a -4.9268 100a 0.4190 21.33
94a -4.9268 101a 0.4446 17.01
94a -4.9268 104a 0.8000 4.07
94a -4.9268 105a 0.8543 2.26

6 singlet∆E (eV): 4.22Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 97a 0.0254 4.71
93a -4.9377 98a 0.1187 28.58
93a -4.9377 99a 0.1716 4.7
93a -4.9377 100a 0.4190 29.22
93a -4.9377 101a 0.4446 1.84
93a -4.9377 103a 0.6422 3.69
93a -4.9377 105a 0.8543 4.03
94a -4.9268 98a 0.1187 2.02
95a -4.9179 97a 0.0254 1.95
95a -4.9179 98a 0.1187 5.23

7 singlet∆E (eV): 4.27Osc. strength : 8.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 97a 0.0254 1.72
93a -4.9377 99a 0.1716 17.01
93a -4.9377 102a 0.6100 33.46
93a -4.9377 104a 0.8000 2.92
93a -4.9377 106a 0.9008 9.2
93a -4.9377 107a 0.9855 1.56
93a -4.9377 108a 1.0108 7.59
94a -4.9268 102a 0.6100 2.46
95a -4.9179 97a 0.0254 1.89
95a -4.9179 99a 0.1716 4.41

8 singlet∆E (eV): 4.30Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 102a 0.6100 2.32
94a -4.9268 98a 0.1187 1.19
94a -4.9268 99a 0.1716 2.47
94a -4.9268 102a 0.6100 51.84
94a -4.9268 103a 0.6422 2.52
94a -4.9268 104a 0.8000 6.82
94a -4.9268 106a 0.9008 9.71
94a -4.9268 107a 0.9855 5.93
94a -4.9268 108a 1.0108 4.4
95a -4.9179 97a 0.0254 1.71

9 singlet∆E (eV): 4.31Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 97a 0.0254 1.74
93a -4.9377 97a 0.0254 11.5
94a -4.9268 102a 0.6100 1.5
95a -4.9179 97a 0.0254 75.53
95a -4.9179 98a 0.1187 1.09
95a -4.9179 99a 0.1716 1.34
96a -4.5928 102a 0.6100 1.51

10 singlet∆E (eV): 4.36Osc. strength : 6.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9268 102a 0.6100 2.88
95a -4.9179 97a 0.0254 2.66
95a -4.9179 99a 0.1716 3.62
95a -4.9179 104a 0.8000 1.8
95a -4.9179 106a 0.9008 1.93
95a -4.9179 108a 1.0108 1.15
96a -4.5928 102a 0.6100 76.66

11 singlet∆E (eV): 4.42Osc. strength : 7.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 98a 0.1187 1.46
93a -4.9377 99a 0.1716 3.18
93a -4.9377 100a 0.4190 1.2
95a -4.9179 98a 0.1187 7.77
95a -4.9179 99a 0.1716 17.17
95a -4.9179 100a 0.4190 7.36
95a -4.9179 104a 0.8000 1.28
96a -4.5928 98a 0.1187 4.25
96a -4.5928 99a 0.1716 2.7
96a -4.5928 101a 0.4446 31.96

12 singlet∆E (eV): 4.44Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 98a 0.1187 2.46
93a -4.9377 99a 0.1716 4.38
95a -4.9179 98a 0.1187 21.07
95a -4.9179 99a 0.1716 28.82
95a -4.9179 100a 0.4190 3.19
95a -4.9179 104a 0.8000 1.27
96a -4.5928 98a 0.1187 3.31
96a -4.5928 100a 0.4190 4.68
96a -4.5928 101a 0.4446 14.12
96a -4.5928 102a 0.6100 2.71

13 singlet∆E (eV): 4.46Osc. strength : 1.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 97a 0.0254 34.74
93a -4.9377 98a 0.1187 2.93
93a -4.9377 102a 0.6100 1.04
94a -4.9268 97a 0.0254 50.86
94a -4.9268 98a 0.1187 1.07
95a -4.9179 97a 0.0254 5.18

14 singlet∆E (eV): 4.47Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 97a 0.0254 43.35
93a -4.9377 98a 0.1187 2.46
94a -4.9268 97a 0.0254 45.86
95a -4.9179 97a 0.0254 4.82

15 singlet∆E (eV): 4.53Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 99a 0.1716 1.44
93a -4.9377 100a 0.4190 1.27
95a -4.9179 98a 0.1187 2.09
95a -4.9179 99a 0.1716 4.48
95a -4.9179 100a 0.4190 6.41
96a -4.5928 100a 0.4190 15.96
96a -4.5928 101a 0.4446 13.72
96a -4.5928 103a 0.6422 42.29
96a -4.5928 105a 0.8543 3.62
96a -4.5928 107a 0.9855 1.2

16 singlet∆E (eV): 4.54Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 98a 0.1187 6.41
93a -4.9377 99a 0.1716 2.26
95a -4.9179 98a 0.1187 24.04
95a -4.9179 99a 0.1716 17.22
95a -4.9179 105a 0.8543 2.22
96a -4.5928 100a 0.4190 19.15
96a -4.5928 101a 0.4446 11.12
96a -4.5928 103a 0.6422 9.1

17 singlet∆E (eV): 4.58Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 98a 0.1187 1.3
93a -4.9377 100a 0.4190 2.6
95a -4.9179 100a 0.4190 12.54
95a -4.9179 101a 0.4446 1.04
96a -4.5928 101a 0.4446 7.99
96a -4.5928 103a 0.6422 21.15
96a -4.5928 104a 0.8000 2.71
96a -4.5928 105a 0.8543 22.21
96a -4.5928 106a 0.9008 11.48
96a -4.5928 108a 1.0108 2.83

18 singlet∆E (eV): 4.59Osc. strength : 9.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 99a 0.1716 1.03
94a -4.9268 98a 0.1187 28.74
94a -4.9268 99a 0.1716 59.6
94a -4.9268 102a 0.6100 3.46
94a -4.9268 104a 0.8000 1.26

19 singlet∆E (eV): 4.63Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9547 102a 0.6100 1.06
93a -4.9377 98a 0.1187 1.51
94a -4.9268 99a 0.1716 2.15
95a -4.9179 98a 0.1187 2.68
95a -4.9179 101a 0.4446 6.3
95a -4.9179 102a 0.6100 9.03
95a -4.9179 105a 0.8543 2.31
95a -4.9179 107a 0.9855 1.18
95a -4.9179 109a 1.1011 1.68
96a -4.5928 101a 0.4446 2.85

20 singlet∆E (eV): 4.64Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 98a 0.1187 24.14
93a -4.9377 99a 0.1716 33.3
93a -4.9377 100a 0.4190 2.31
93a -4.9377 102a 0.6100 13.72
93a -4.9377 103a 0.6422 1.74
93a -4.9377 105a 0.8543 2.53
93a -4.9377 108a 1.0108 1.26
95a -4.9179 98a 0.1187 2.9
95a -4.9179 99a 0.1716 2.47
96a -4.5928 103a 0.6422 1.33

21 singlet∆E (eV): 4.67Osc. strength : 5.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 99a 0.1716 5.33
95a -4.9179 99a 0.1716 4.14
95a -4.9179 100a 0.4190 2.91
95a -4.9179 102a 0.6100 13.75
96a -4.5928 103a 0.6422 9.06
96a -4.5928 104a 0.8000 11.78
96a -4.5928 105a 0.8543 2.06
96a -4.5928 106a 0.9008 31.83
96a -4.5928 107a 0.9855 3.09
96a -4.5928 109a 1.1011 1.25

22 singlet∆E (eV): 4.69Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 98a 0.1187 1.71
93a -4.9377 99a 0.1716 1.93
93a -4.9377 100a 0.4190 4.95
93a -4.9377 102a 0.6100 1.25
93a -4.9377 105a 0.8543 1.26
94a -4.9268 98a 0.1187 19.28
94a -4.9268 99a 0.1716 17.65
94a -4.9268 100a 0.4190 7.12
94a -4.9268 101a 0.4446 7.63
94a -4.9268 104a 0.8000 9.34

23 singlet∆E (eV): 4.70Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 98a 0.1187 16.08
93a -4.9377 99a 0.1716 17.17
93a -4.9377 100a 0.4190 8.59
93a -4.9377 101a 0.4446 1.25
93a -4.9377 102a 0.6100 3.05
93a -4.9377 103a 0.6422 3.23
93a -4.9377 105a 0.8543 10.77
93a -4.9377 107a 0.9855 1.59
93a -4.9377 108a 1.0108 1.86
93a -4.9377 110a 1.1941 1.24

24 singlet∆E (eV): 4.73Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1324 102a 0.6100 1.1
92a -5.6486 100a 0.4190 1.28
93a -4.9377 101a 0.4446 1.93
93a -4.9377 102a 0.6100 1.22
93a -4.9377 106a 0.9008 1.11
94a -4.9268 99a 0.1716 1.38
94a -4.9268 103a 0.6422 1.04
95a -4.9179 100a 0.4190 1.28
95a -4.9179 101a 0.4446 7.02
95a -4.9179 102a 0.6100 15.57

25 singlet∆E (eV): 4.79Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1324 102a 0.6100 1.6
92a -5.6486 100a 0.4190 1.23
93a -4.9377 105a 0.8543 1.28
95a -4.9179 101a 0.4446 3.62
95a -4.9179 103a 0.6422 1.67
95a -4.9179 105a 0.8543 5.44
95a -4.9179 106a 0.9008 4.95
95a -4.9179 107a 0.9855 1.03
95a -4.9179 108a 1.0108 1.89
95a -4.9179 110a 1.1941 1.16

26 singlet∆E (eV): 4.84Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 100a 0.4190 6.01
93a -4.9377 103a 0.6422 1.66
95a -4.9179 100a 0.4190 30.44
95a -4.9179 101a 0.4446 1.36
95a -4.9179 103a 0.6422 16.17
95a -4.9179 107a 0.9855 1.87
95a -4.9179 111a 1.2744 1.48
96a -4.5928 98a 0.1187 1.06
96a -4.5928 104a 0.8000 1.33
96a -4.5928 105a 0.8543 18.61

27 singlet∆E (eV): 4.86Osc. strength : 8.78E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 100a 0.4190 1.22
94a -4.9268 100a 0.4190 35.92
94a -4.9268 101a 0.4446 27.86
94a -4.9268 104a 0.8000 3.71
94a -4.9268 105a 0.8543 2.77
94a -4.9268 106a 0.9008 7.47
94a -4.9268 107a 0.9855 1.78
94a -4.9268 108a 1.0108 7.18
94a -4.9268 109a 1.1011 4.31

28 singlet∆E (eV): 4.88Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 103a 0.6422 1.83
95a -4.9179 100a 0.4190 1.86
95a -4.9179 101a 0.4446 35.76
95a -4.9179 102a 0.6100 3.66
95a -4.9179 103a 0.6422 7.72
95a -4.9179 104a 0.8000 3.75
95a -4.9179 105a 0.8543 2.27
95a -4.9179 107a 0.9855 1.03
95a -4.9179 109a 1.1011 1.22
95a -4.9179 111a 1.2744 1.64

29 singlet∆E (eV): 4.90Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 100a 0.4190 3.59
93a -4.9377 101a 0.4446 43.53
93a -4.9377 103a 0.6422 2.13
93a -4.9377 104a 0.8000 3.77
93a -4.9377 108a 1.0108 2.76
94a -4.9268 101a 0.4446 2.57
95a -4.9179 101a 0.4446 15.19
95a -4.9179 102a 0.6100 1.98
95a -4.9179 103a 0.6422 5.44
95a -4.9179 106a 0.9008 2.49

30 singlet∆E (eV): 4.90Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 101a 0.4446 22.58
93a -4.9377 107a 0.9855 4.38
93a -4.9377 109a 1.1011 1.33
94a -4.9268 103a 0.6422 1.85
95a -4.9179 100a 0.4190 1.95
95a -4.9179 101a 0.4446 3.49
95a -4.9179 103a 0.6422 22.38
95a -4.9179 105a 0.8543 4.96
95a -4.9179 106a 0.9008 7.68
96a -4.5928 104a 0.8000 3.5

31 singlet∆E (eV): 4.92Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 101a 0.4446 4.97
93a -4.9377 102a 0.6100 6.15
95a -4.9179 101a 0.4446 4.72
95a -4.9179 102a 0.6100 27.64
95a -4.9179 103a 0.6422 4.35
95a -4.9179 107a 0.9855 1.01
96a -4.5928 104a 0.8000 16.01
96a -4.5928 106a 0.9008 7.08
96a -4.5928 107a 0.9855 9.12
96a -4.5928 108a 1.0108 7.71

32 singlet∆E (eV): 4.92Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 101a 0.4446 1.33
93a -4.9377 103a 0.6422 5.91
93a -4.9377 105a 0.8543 4.29
93a -4.9377 106a 0.9008 26.74
93a -4.9377 107a 0.9855 11.16
93a -4.9377 108a 1.0108 7.36
93a -4.9377 109a 1.1011 9.2
93a -4.9377 112a 1.3003 4.57
94a -4.9268 106a 0.9008 1.06
95a -4.9179 101a 0.4446 1.02

33 singlet∆E (eV): 4.94Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 100a 0.4190 3.05
93a -4.9377 103a 0.6422 5.15
94a -4.9268 100a 0.4190 6.99
94a -4.9268 101a 0.4446 3.98
94a -4.9268 103a 0.6422 34.81
94a -4.9268 105a 0.8543 6.54
94a -4.9268 106a 0.9008 6.36
94a -4.9268 107a 0.9855 1.4
94a -4.9268 108a 1.0108 4.26
94a -4.9268 109a 1.1011 6.15

34 singlet∆E (eV): 4.94Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 98a 0.1187 2.13
93a -4.9377 100a 0.4190 20.75
93a -4.9377 103a 0.6422 26.14
93a -4.9377 105a 0.8543 6.88
93a -4.9377 106a 0.9008 1.61
93a -4.9377 109a 1.1011 2.64
93a -4.9377 110a 1.1941 5.16
93a -4.9377 111a 1.2744 1.08
94a -4.9268 100a 0.4190 2.65
94a -4.9268 103a 0.6422 5.38

35 singlet∆E (eV): 4.98Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 97a 0.0254 10.32
92a -5.6486 98a 0.1187 2.9
92a -5.6486 102a 0.6100 2.51
93a -4.9377 104a 0.8000 2.21
93a -4.9377 106a 0.9008 1.03
95a -4.9179 101a 0.4446 1.17
95a -4.9179 104a 0.8000 12.82
95a -4.9179 106a 0.9008 4.94
96a -4.5928 101a 0.4446 2.99
96a -4.5928 104a 0.8000 2.88

36 singlet∆E (eV): 5.00Osc. strength : 7.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9547 97a 0.0254 1.31
92a -5.6486 97a 0.0254 54.17
94a -4.9268 98a 0.1187 1.53
94a -4.9268 100a 0.4190 1.77
94a -4.9268 101a 0.4446 8.8
94a -4.9268 104a 0.8000 4.53
94a -4.9268 105a 0.8543 3.79
94a -4.9268 106a 0.9008 3.21
94a -4.9268 111a 1.2744 5.65
96a -4.5928 97a 0.0254 1.41

37 singlet∆E (eV): 5.00Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 97a 0.0254 26.18
94a -4.9268 98a 0.1187 2.66
94a -4.9268 99a 0.1716 1.6
94a -4.9268 100a 0.4190 3.38
94a -4.9268 101a 0.4446 15.53
94a -4.9268 104a 0.8000 8.75
94a -4.9268 105a 0.8543 7.83
94a -4.9268 106a 0.9008 5.07
94a -4.9268 109a 1.1011 1.61
94a -4.9268 111a 1.2744 10.22

38 singlet∆E (eV): 5.03Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 99a 0.1716 2
92a -5.6486 102a 0.6100 2.3
93a -4.9377 100a 0.4190 1.04
93a -4.9377 103a 0.6422 2.82
93a -4.9377 105a 0.8543 3.54
93a -4.9377 106a 0.9008 1.73
93a -4.9377 107a 0.9855 1.82
93a -4.9377 108a 1.0108 1.96
93a -4.9377 111a 1.2744 1.04
94a -4.9268 100a 0.4190 1.28

39 singlet∆E (eV): 5.04Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 98a 0.1187 1.66
93a -4.9377 100a 0.4190 1.15
93a -4.9377 101a 0.4446 1.18
93a -4.9377 103a 0.6422 4.26
93a -4.9377 105a 0.8543 3.7
93a -4.9377 107a 0.9855 1.15
93a -4.9377 108a 1.0108 1.23
93a -4.9377 109a 1.1011 1.5
93a -4.9377 110a 1.1941 1.23
93a -4.9377 111a 1.2744 1.38

40 singlet∆E (eV): 5.06Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 98a 0.1187 11.33
92a -5.6486 99a 0.1716 2.32
92a -5.6486 105a 0.8543 1.86
93a -4.9377 104a 0.8000 1.94
94a -4.9268 103a 0.6422 1.18
94a -4.9268 109a 1.1011 1.27
95a -4.9179 100a 0.4190 1.9
95a -4.9179 104a 0.8000 8.01
95a -4.9179 106a 0.9008 1.19
95a -4.9179 109a 1.1011 2.58

41 singlet∆E (eV): 5.07Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 98a 0.1187 10.5
92a -5.6486 99a 0.1716 3.2
92a -5.6486 102a 0.6100 1.11
93a -4.9377 103a 0.6422 21.56
93a -4.9377 104a 0.8000 2.28
93a -4.9377 105a 0.8543 7.4
93a -4.9377 106a 0.9008 3.99
93a -4.9377 107a 0.9855 2.01
93a -4.9377 110a 1.1941 1.04
94a -4.9268 109a 1.1011 1.39

42 singlet∆E (eV): 5.09Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 98a 0.1187 52.72
92a -5.6486 99a 0.1716 1
92a -5.6486 101a 0.4446 1.09
92a -5.6486 102a 0.6100 1.08
93a -4.9377 103a 0.6422 3.06
93a -4.9377 105a 0.8543 2
95a -4.9179 100a 0.4190 1.97
95a -4.9179 104a 0.8000 1.19
95a -4.9179 105a 0.8543 1.85
95a -4.9179 107a 0.9855 1.44

43 singlet∆E (eV): 5.12Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 99a 0.1716 19.62
93a -4.9377 105a 0.8543 2.01
94a -4.9268 103a 0.6422 3.61
95a -4.9179 104a 0.8000 1.46
95a -4.9179 105a 0.8543 10.73
95a -4.9179 107a 0.9855 1.63
95a -4.9179 108a 1.0108 2.64
95a -4.9179 109a 1.1011 1.4
96a -4.5928 104a 0.8000 6.49
96a -4.5928 105a 0.8543 1.02

44 singlet∆E (eV): 5.13Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9547 99a 0.1716 1.26
92a -5.6486 98a 0.1187 2.27
92a -5.6486 99a 0.1716 54.22
92a -5.6486 102a 0.6100 1.26
95a -4.9179 100a 0.4190 1.16
95a -4.9179 104a 0.8000 4.45
95a -4.9179 107a 0.9855 2.48
95a -4.9179 108a 1.0108 3.49
96a -4.5928 99a 0.1716 1.42
96a -4.5928 104a 0.8000 2.18

45 singlet∆E (eV): 5.16Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.6486 98a 0.1187 1.19
92a -5.6486 100a 0.4190 1.33
93a -4.9377 105a 0.8543 2.29
93a -4.9377 106a 0.9008 2.31
93a -4.9377 107a 0.9855 1.57
93a -4.9377 108a 1.0108 2.4
95a -4.9179 103a 0.6422 4.89
95a -4.9179 105a 0.8543 8.54
95a -4.9179 106a 0.9008 8.89
95a -4.9179 107a 0.9855 8.77

46 singlet∆E (eV): 5.19Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9547 97a 0.0254 1.91
91a -5.9547 98a 0.1187 1.84
93a -4.9377 104a 0.8000 1.45
93a -4.9377 109a 1.1011 2
95a -4.9179 101a 0.4446 1.23
95a -4.9179 103a 0.6422 3.33
95a -4.9179 104a 0.8000 5.46
95a -4.9179 106a 0.9008 3.49
95a -4.9179 108a 1.0108 3.18
95a -4.9179 109a 1.1011 12.03

47 singlet∆E (eV): 5.21Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 98a 0.1187 1.66
92a -5.6486 100a 0.4190 2.39
92a -5.6486 102a 0.6100 1.2
92a -5.6486 106a 0.9008 1.07
93a -4.9377 107a 0.9855 4.44
93a -4.9377 109a 1.1011 3.57
95a -4.9179 103a 0.6422 4.49
95a -4.9179 104a 0.8000 2.71
95a -4.9179 105a 0.8543 1.19
95a -4.9179 107a 0.9855 7.56

48 singlet∆E (eV): 5.23Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 97a 0.0254 15.05
91a -5.9547 97a 0.0254 43.95
91a -5.9547 98a 0.1187 8.89
92a -5.6486 100a 0.4190 3.79
95a -4.9179 97a 0.0254 1.16
95a -4.9179 103a 0.6422 1.1
96a -4.5928 110a 1.1941 1.02
96a -4.5928 111a 1.2744 4.38
96a -4.5928 112a 1.3003 5.37

49 singlet∆E (eV): 5.24Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 98a 0.1187 6.36
91a -5.9547 97a 0.0254 22.47
91a -5.9547 98a 0.1187 3.62
92a -5.6486 100a 0.4190 6.45
93a -4.9377 103a 0.6422 1.79
93a -4.9377 104a 0.8000 3.38
95a -4.9179 103a 0.6422 1.62
95a -4.9179 104a 0.8000 3.06
95a -4.9179 106a 0.9008 3.26
95a -4.9179 108a 1.0108 1.12

50 singlet∆E (eV): 5.24Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 104a 0.8000 4.79
93a -4.9377 106a 0.9008 1.75
94a -4.9268 101a 0.4446 1.2
94a -4.9268 102a 0.6100 20.59
94a -4.9268 104a 0.8000 24.35
94a -4.9268 105a 0.8543 11.81
94a -4.9268 106a 0.9008 19.47
94a -4.9268 108a 1.0108 5.8
96a -4.5928 113a 1.4074 1.07

51 singlet∆E (eV): 5.25Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 97a 0.0254 1.39
90a -6.0188 97a 0.0254 8.98
91a -5.9547 97a 0.0254 2.14
91a -5.9547 98a 0.1187 10.99
91a -5.9547 99a 0.1716 1.65
92a -5.6486 100a 0.4190 1.04
92a -5.6486 103a 0.6422 1.78
93a -4.9377 101a 0.4446 1.3
93a -4.9377 102a 0.6100 11.77
93a -4.9377 104a 0.8000 16.93

52 singlet∆E (eV): 5.25Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 97a 0.0254 5.55
88a -6.2220 98a 0.1187 1.24
89a -6.1324 100a 0.4190 1.46
90a -6.0188 97a 0.0254 18.66
90a -6.0188 98a 0.1187 3.34
91a -5.9547 98a 0.1187 11.79
91a -5.9547 99a 0.1716 1.31
92a -5.6486 103a 0.6422 2.28
93a -4.9377 101a 0.4446 1
93a -4.9377 102a 0.6100 6.81

53 singlet∆E (eV): 5.27Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 1.79
84a -7.0152 97a 0.0254 1.96
86a -6.4955 97a 0.0254 1.12
88a -6.2220 97a 0.0254 6.93
88a -6.2220 98a 0.1187 1.43
88a -6.2220 99a 0.1716 1.94
90a -6.0188 97a 0.0254 12.99
90a -6.0188 99a 0.1716 1.46
91a -5.9547 97a 0.0254 5.8
91a -5.9547 98a 0.1187 4.91

54 singlet∆E (eV): 5.29Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 1.01
84a -7.0152 97a 0.0254 1.09
88a -6.2220 97a 0.0254 4.62
88a -6.2220 98a 0.1187 1.26
89a -6.1324 97a 0.0254 1.37
89a -6.1324 100a 0.4190 1.47
90a -6.0188 98a 0.1187 11.54
90a -6.0188 99a 0.1716 8.38
90a -6.0188 101a 0.4446 1.27
91a -5.9547 98a 0.1187 11.18

55 singlet∆E (eV): 5.29Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 98a 0.1187 1.26
91a -5.9547 98a 0.1187 1.6
93a -4.9377 100a 0.4190 1.3
93a -4.9377 101a 0.4446 5.37
93a -4.9377 102a 0.6100 7.97
93a -4.9377 104a 0.8000 9.93
93a -4.9377 105a 0.8543 10.34
93a -4.9377 106a 0.9008 11.64
93a -4.9377 107a 0.9855 1.08
93a -4.9377 108a 1.0108 13.8

56 singlet∆E (eV): 5.31Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 97a 0.0254 1.13
89a -6.1324 97a 0.0254 1.09
90a -6.0188 98a 0.1187 4.13
91a -5.9547 98a 0.1187 9.89
92a -5.6486 100a 0.4190 3.76
93a -4.9377 104a 0.8000 1.54
93a -4.9377 107a 0.9855 2.63
93a -4.9377 108a 1.0108 1.91
94a -4.9268 103a 0.6422 1.32
94a -4.9268 105a 0.8543 2.51

57 singlet∆E (eV): 5.32Osc. strength : 6.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9268 100a 0.4190 4.83
94a -4.9268 101a 0.4446 1.86
94a -4.9268 102a 0.6100 6.55
94a -4.9268 103a 0.6422 4.29
94a -4.9268 105a 0.8543 26.77
94a -4.9268 106a 0.9008 6.51
94a -4.9268 107a 0.9855 17.68
94a -4.9268 109a 1.1011 4.13
94a -4.9268 110a 1.1941 5.89
94a -4.9268 113a 1.4074 3.13

58 singlet∆E (eV): 5.35Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 2.05
84a -7.0152 97a 0.0254 3.06
84a -7.0152 99a 0.1716 1.1
86a -6.4955 97a 0.0254 1.63
88a -6.2220 97a 0.0254 13.29
88a -6.2220 98a 0.1187 1.52
88a -6.2220 99a 0.1716 1.1
89a -6.1324 97a 0.0254 3.78
89a -6.1324 98a 0.1187 2.36
90a -6.0188 97a 0.0254 28.51

59 singlet∆E (eV): 5.36Osc. strength : 6.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 97a 0.0254 2.09
88a -6.2220 99a 0.1716 1.87
89a -6.1324 97a 0.0254 1.53
89a -6.1324 98a 0.1187 5.56
89a -6.1324 99a 0.1716 3.05
90a -6.0188 98a 0.1187 3.12
90a -6.0188 99a 0.1716 7.15
91a -5.9547 97a 0.0254 1.66
91a -5.9547 98a 0.1187 1.07
91a -5.9547 99a 0.1716 11.6

60 singlet∆E (eV): 5.36Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 97a 0.0254 1.02
88a -6.2220 98a 0.1187 1.02
88a -6.2220 99a 0.1716 1.61
89a -6.1324 97a 0.0254 1.23
90a -6.0188 98a 0.1187 14.89
90a -6.0188 99a 0.1716 8.61
91a -5.9547 98a 0.1187 2.74
91a -5.9547 99a 0.1716 31.08
92a -5.6486 99a 0.1716 1.19
92a -5.6486 102a 0.6100 1.75

61 singlet∆E (eV): 5.38Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1324 97a 0.0254 2.59
89a -6.1324 98a 0.1187 5.49
90a -6.0188 97a 0.0254 3.28
90a -6.0188 99a 0.1716 1.43
91a -5.9547 97a 0.0254 1.14
91a -5.9547 98a 0.1187 1.16
91a -5.9547 100a 0.4190 1.04
94a -4.9268 101a 0.4446 2.3
94a -4.9268 102a 0.6100 1.27
94a -4.9268 103a 0.6422 1.16

62 singlet∆E (eV): 5.39Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 97a 0.0254 2.03
89a -6.1324 97a 0.0254 7.91
89a -6.1324 98a 0.1187 16.27
89a -6.1324 100a 0.4190 1.34
90a -6.0188 97a 0.0254 4.24
90a -6.0188 100a 0.4190 1.26
91a -5.9547 97a 0.0254 2.17
91a -5.9547 98a 0.1187 1.08
91a -5.9547 99a 0.1716 2.54
91a -5.9547 100a 0.4190 3.3

63 singlet∆E (eV): 5.41Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1324 97a 0.0254 7.64
89a -6.1324 98a 0.1187 6.89
90a -6.0188 98a 0.1187 2.03
90a -6.0188 100a 0.4190 1.14
91a -5.9547 99a 0.1716 2.83
92a -5.6486 100a 0.4190 1.21
93a -4.9377 105a 0.8543 1.27
93a -4.9377 107a 0.9855 1.79
93a -4.9377 109a 1.1011 5.21
93a -4.9377 110a 1.1941 3.08

64 singlet∆E (eV): 5.42Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 98a 0.1187 2.27
90a -6.0188 99a 0.1716 1.14
91a -5.9547 98a 0.1187 2.43
92a -5.6486 103a 0.6422 3.73
93a -4.9377 105a 0.8543 2.96
93a -4.9377 107a 0.9855 2.16
93a -4.9377 108a 1.0108 2.24
93a -4.9377 112a 1.3003 1.71
94a -4.9268 107a 0.9855 1.29
95a -4.9179 108a 1.0108 1.56

65 singlet∆E (eV): 5.43Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1324 98a 0.1187 3.36
90a -6.0188 98a 0.1187 7.19
90a -6.0188 99a 0.1716 28.01
91a -5.9547 99a 0.1716 15.79
92a -5.6486 101a 0.4446 1.41
92a -5.6486 102a 0.6100 4.25
93a -4.9377 104a 0.8000 1.49
93a -4.9377 106a 0.9008 2.13
93a -4.9377 107a 0.9855 1.34
94a -4.9268 107a 0.9855 1.13

66 singlet∆E (eV): 5.44Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1324 98a 0.1187 1.76
90a -6.0188 99a 0.1716 2.57
93a -4.9377 100a 0.4190 1.22
93a -4.9377 104a 0.8000 6.91
93a -4.9377 106a 0.9008 11.69
93a -4.9377 107a 0.9855 8.33
93a -4.9377 108a 1.0108 10.91
93a -4.9377 109a 1.1011 19.65
93a -4.9377 110a 1.1941 3.28
93a -4.9377 111a 1.2744 2.11

67 singlet∆E (eV): 5.45Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 99a 0.1716 1.37
91a -5.9547 99a 0.1716 1.02
93a -4.9377 104a 0.8000 3.82
93a -4.9377 105a 0.8543 8.85
93a -4.9377 107a 0.9855 6.08
93a -4.9377 108a 1.0108 6.47
93a -4.9377 109a 1.1011 2.61
93a -4.9377 110a 1.1941 9.99
93a -4.9377 114a 1.5582 2.41
94a -4.9268 104a 0.8000 2.43

68 singlet∆E (eV): 5.45Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 105a 0.8543 2.07
93a -4.9377 107a 0.9855 3.02
93a -4.9377 108a 1.0108 5.4
93a -4.9377 110a 1.1941 2.16
94a -4.9268 104a 0.8000 17.05
94a -4.9268 105a 0.8543 1.07
94a -4.9268 106a 0.9008 7.96
94a -4.9268 107a 0.9855 2.01
94a -4.9268 108a 1.0108 23.02
94a -4.9268 111a 1.2744 10.38

69 singlet∆E (eV): 5.46Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 102a 0.6100 1.26
88a -6.2220 102a 0.6100 1.24
89a -6.1324 97a 0.0254 2.35
89a -6.1324 99a 0.1716 3.54
90a -6.0188 98a 0.1187 1.74
90a -6.0188 99a 0.1716 7.01
91a -5.9547 98a 0.1187 1.98
91a -5.9547 99a 0.1716 4.92
91a -5.9547 102a 0.6100 1.4
92a -5.6486 99a 0.1716 1.35

70 singlet∆E (eV): 5.48Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 102a 0.6100 1.56
88a -6.2220 97a 0.0254 1.53
89a -6.1324 97a 0.0254 51.26
89a -6.1324 98a 0.1187 10.59
89a -6.1324 99a 0.1716 7.11
89a -6.1324 100a 0.4190 1.06
90a -6.0188 99a 0.1716 1.46
90a -6.0188 100a 0.4190 1.11
91a -5.9547 100a 0.4190 2.03
92a -5.6486 100a 0.4190 1.19

71 singlet∆E (eV): 5.49Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 102a 0.6100 10.89
87a -6.4103 99a 0.1716 1.52
87a -6.4103 104a 0.8000 2.6
87a -6.4103 106a 0.9008 6.83
87a -6.4103 107a 0.9855 1.7
87a -6.4103 108a 1.0108 4.09
88a -6.2220 98a 0.1187 4.7
88a -6.2220 99a 0.1716 5.14
88a -6.2220 102a 0.6100 20.73
89a -6.1324 97a 0.0254 5.41

72 singlet∆E (eV): 5.51Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 102a 0.6100 3.25
88a -6.2220 97a 0.0254 1.04
89a -6.1324 97a 0.0254 4.37
89a -6.1324 98a 0.1187 2.87
90a -6.0188 98a 0.1187 3.65
92a -5.6486 100a 0.4190 1.93
92a -5.6486 101a 0.4446 1.53
92a -5.6486 102a 0.6100 19.47
93a -4.9377 110a 1.1941 2.17
93a -4.9377 111a 1.2744 1.63

73 singlet∆E (eV): 5.51Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 104a 0.8000 1.28
86a -6.4955 106a 0.9008 2.96
86a -6.4955 108a 1.0108 1.34
87a -6.4103 99a 0.1716 4.17
87a -6.4103 102a 0.6100 23.47
88a -6.2220 99a 0.1716 1.63
88a -6.2220 102a 0.6100 1.48
88a -6.2220 104a 0.8000 1.37
88a -6.2220 106a 0.9008 3.44
88a -6.2220 107a 0.9855 1.42

74 singlet∆E (eV): 5.51Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 99a 0.1716 1.88
92a -5.6486 101a 0.4446 13.64
92a -5.6486 102a 0.6100 22.98
92a -5.6486 107a 0.9855 1.06
93a -4.9377 105a 0.8543 1.04
93a -4.9377 108a 1.0108 1.29
93a -4.9377 110a 1.1941 2.19
93a -4.9377 112a 1.3003 3.59
93a -4.9377 113a 1.4074 1.11
94a -4.9268 110a 1.1941 4.94

75 singlet∆E (eV): 5.52Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 98a 0.1187 1.35
92a -5.6486 100a 0.4190 3.42
93a -4.9377 109a 1.1011 2.5
93a -4.9377 111a 1.2744 1.86
94a -4.9268 105a 0.8543 1.63
94a -4.9268 106a 0.9008 5.04
94a -4.9268 108a 1.0108 15.55
94a -4.9268 109a 1.1011 14.92
94a -4.9268 110a 1.1941 2.59
94a -4.9268 111a 1.2744 17.09

76 singlet∆E (eV): 5.53Osc. strength : 6.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 99a 0.1716 1.37
87a -6.4103 102a 0.6100 6.49
88a -6.2220 102a 0.6100 1.71
88a -6.2220 106a 0.9008 1.18
90a -6.0188 98a 0.1187 6.49
90a -6.0188 99a 0.1716 2.02
91a -5.9547 98a 0.1187 1.48
92a -5.6486 100a 0.4190 16.74
92a -5.6486 101a 0.4446 3.61
92a -5.6486 102a 0.6100 3.66

77 singlet∆E (eV): 5.53Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 102a 0.6100 3.35
88a -6.2220 97a 0.0254 1.15
88a -6.2220 98a 0.1187 4.6
90a -6.0188 98a 0.1187 4.39
90a -6.0188 99a 0.1716 2.6
91a -5.9547 98a 0.1187 2.73
91a -5.9547 99a 0.1716 1.2
92a -5.6486 100a 0.4190 10.04
92a -5.6486 102a 0.6100 4.22
93a -4.9377 103a 0.6422 1.41

78 singlet∆E (eV): 5.54Osc. strength : 9.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 97a 0.0254 1.4
92a -5.6486 101a 0.4446 4.61
92a -5.6486 102a 0.6100 7.03
93a -4.9377 108a 1.0108 2.91
93a -4.9377 109a 1.1011 3.88
93a -4.9377 110a 1.1941 1
93a -4.9377 112a 1.3003 3.17
93a -4.9377 113a 1.4074 1.02
94a -4.9268 103a 0.6422 1.66
94a -4.9268 108a 1.0108 1.01

79 singlet∆E (eV): 5.55Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 98a 0.1187 3.03
90a -6.0188 98a 0.1187 2.6
90a -6.0188 99a 0.1716 1.25
91a -5.9547 98a 0.1187 1.46
91a -5.9547 99a 0.1716 1.65
92a -5.6486 98a 0.1187 1.03
92a -5.6486 100a 0.4190 3.06
92a -5.6486 101a 0.4446 28.14
92a -5.6486 102a 0.6100 2.08
93a -4.9377 107a 0.9855 6.39

80 singlet∆E (eV): 5.56Osc. strength : 4.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 98a 0.1187 1.84
89a -6.1324 99a 0.1716 1.03
90a -6.0188 98a 0.1187 1.09
90a -6.0188 99a 0.1716 1.02
91a -5.9547 102a 0.6100 4.48
92a -5.6486 101a 0.4446 13.34
92a -5.6486 103a 0.6422 3.68
92a -5.6486 106a 0.9008 3.04
93a -4.9377 104a 0.8000 1.69
93a -4.9377 107a 0.9855 7.58

81 singlet∆E (eV): 5.57Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 97a 0.0254 5.22
88a -6.2220 98a 0.1187 21.38
91a -5.9547 102a 0.6100 4.51
92a -5.6486 100a 0.4190 2.44
92a -5.6486 101a 0.4446 2.66
92a -5.6486 103a 0.6422 1.98
93a -4.9377 105a 0.8543 1.53
93a -4.9377 107a 0.9855 1.43
93a -4.9377 110a 1.1941 6.78
93a -4.9377 112a 1.3003 14.04

82 singlet∆E (eV): 5.58Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 97a 0.0254 1.32
88a -6.2220 98a 0.1187 12.09
89a -6.1324 98a 0.1187 1.2
89a -6.1324 99a 0.1716 4.94
91a -5.9547 100a 0.4190 1.1
92a -5.6486 100a 0.4190 11.6
92a -5.6486 102a 0.6100 1.83
92a -5.6486 104a 0.8000 1.27
93a -4.9377 112a 1.3003 2.9
95a -4.9179 107a 0.9855 2.26

83 singlet∆E (eV): 5.59Osc. strength : 7.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 97a 0.0254 4.42
86a -6.4955 98a 0.1187 1.27
88a -6.2220 97a 0.0254 18.19
88a -6.2220 99a 0.1716 11.98
89a -6.1324 98a 0.1187 7.7
89a -6.1324 99a 0.1716 24.7
90a -6.0188 99a 0.1716 4.91
91a -5.9547 100a 0.4190 1.03
91a -5.9547 102a 0.6100 2.69
92a -5.6486 101a 0.4446 1.24

84 singlet∆E (eV): 5.61Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 99a 0.1716 1.07
87a -6.4103 98a 0.1187 1.35
87a -6.4103 99a 0.1716 1.58
88a -6.2220 97a 0.0254 2.84
88a -6.2220 98a 0.1187 8.97
88a -6.2220 102a 0.6100 1.23
89a -6.1324 98a 0.1187 3.52
89a -6.1324 99a 0.1716 10.4
90a -6.0188 102a 0.6100 1.63
91a -5.9547 102a 0.6100 8.97

85 singlet∆E (eV): 5.64Osc. strength : 7.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 99a 0.1716 1.03
93a -4.9377 108a 1.0108 2.99
93a -4.9377 110a 1.1941 2.22
93a -4.9377 111a 1.2744 40.86
93a -4.9377 113a 1.4074 21.94
93a -4.9377 115a 1.7026 5.75
93a -4.9377 118a 1.9729 2.1
93a -4.9377 122a 2.4082 1.05
94a -4.9268 111a 1.2744 1.53
95a -4.9179 111a 1.2744 6.71

86 singlet∆E (eV): 5.64Osc. strength : 4.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 97a 0.0254 2.43
86a -6.4955 98a 0.1187 1.64
86a -6.4955 99a 0.1716 1.08
87a -6.4103 97a 0.0254 2.58
87a -6.4103 100a 0.4190 1.81
87a -6.4103 102a 0.6100 1.34
88a -6.2220 97a 0.0254 3.39
88a -6.2220 98a 0.1187 6.13
88a -6.2220 99a 0.1716 27.09
89a -6.1324 98a 0.1187 3.15

87 singlet∆E (eV): 5.66Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 97a 0.0254 1.12
87a -6.4103 98a 0.1187 4.25
88a -6.2220 99a 0.1716 1.5
89a -6.1324 100a 0.4190 1.35
90a -6.0188 102a 0.6100 1.98
91a -5.9547 98a 0.1187 1.29
91a -5.9547 101a 0.4446 1.25
91a -5.9547 102a 0.6100 6.65
91a -5.9547 106a 0.9008 1.79
92a -5.6486 103a 0.6422 37.03

88 singlet∆E (eV): 5.68Osc. strength : 7.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.9377 110a 1.1941 4.4
94a -4.9268 105a 0.8543 2.99
94a -4.9268 108a 1.0108 2.89
94a -4.9268 110a 1.1941 18.23
94a -4.9268 111a 1.2744 4.45
94a -4.9268 112a 1.3003 15.73
94a -4.9268 113a 1.4074 8.15
94a -4.9268 114a 1.5582 6.11
94a -4.9268 115a 1.7026 3.84
94a -4.9268 118a 1.9729 1.06

89 singlet∆E (eV): 5.69Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 97a 0.0254 1.47
87a -6.4103 98a 0.1187 7.48
87a -6.4103 99a 0.1716 1.87
87a -6.4103 100a 0.4190 2.02
89a -6.1324 99a 0.1716 3.85
89a -6.1324 100a 0.4190 1.36
89a -6.1324 102a 0.6100 5.72
91a -5.9547 100a 0.4190 1.35
91a -5.9547 103a 0.6422 1.03
91a -5.9547 106a 0.9008 2.15

90 singlet∆E (eV): 5.69Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 98a 0.1187 3.78
86a -6.4955 99a 0.1716 2.18
87a -6.4103 100a 0.4190 1.11
88a -6.2220 98a 0.1187 3.65
88a -6.2220 99a 0.1716 3.49
88a -6.2220 101a 0.4446 1.4
89a -6.1324 99a 0.1716 2.27
89a -6.1324 102a 0.6100 3.34
90a -6.0188 102a 0.6100 2
90a -6.0188 108a 1.0108 1.05

91 singlet∆E (eV): 5.71Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 100a 0.4190 2.09
91a -5.9547 100a 0.4190 1.48
91a -5.9547 102a 0.6100 1.15
92a -5.6486 103a 0.6422 2.86
92a -5.6486 105a 0.8543 2.24
92a -5.6486 106a 0.9008 1.5
92a -5.6486 108a 1.0108 1.24
93a -4.9377 112a 1.3003 2.13
94a -4.9268 105a 0.8543 1.47
94a -4.9268 107a 0.9855 2.07

92 singlet∆E (eV): 5.71Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.9268 105a 0.8543 1.29
94a -4.9268 107a 0.9855 1.51
94a -4.9268 109a 1.1011 4.17
94a -4.9268 110a 1.1941 1.1
94a -4.9268 111a 1.2744 1.98
94a -4.9268 112a 1.3003 4.79
94a -4.9268 113a 1.4074 15.51
95a -4.9179 111a 1.2744 6.72
95a -4.9179 112a 1.3003 8.73
95a -4.9179 115a 1.7026 2.89

93 singlet∆E (eV): 5.73Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 98a 0.1187 1.15
87a -6.4103 97a 0.0254 4.01
87a -6.4103 98a 0.1187 9.29
87a -6.4103 99a 0.1716 4.38
88a -6.2220 100a 0.4190 2.36
89a -6.1324 99a 0.1716 1.15
89a -6.1324 100a 0.4190 1.61
90a -6.0188 100a 0.4190 13.17
91a -5.9547 100a 0.4190 15.98
91a -5.9547 102a 0.6100 1.33

94 singlet∆E (eV): 5.74Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 97a 0.0254 2.2
87a -6.4103 97a 0.0254 15.1
87a -6.4103 98a 0.1187 4.95
87a -6.4103 99a 0.1716 2.48
88a -6.2220 100a 0.4190 2.12
90a -6.0188 100a 0.4190 3.61
90a -6.0188 102a 0.6100 1.51
91a -5.9547 100a 0.4190 15.23
91a -5.9547 102a 0.6100 2.71
92a -5.6486 103a 0.6422 3.32

95 singlet∆E (eV): 5.76Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 97a 0.0254 4.96
86a -6.4955 98a 0.1187 7.33
86a -6.4955 99a 0.1716 1.41
87a -6.4103 97a 0.0254 8.14
87a -6.4103 98a 0.1187 2.19
88a -6.2220 101a 0.4446 3.17
89a -6.1324 98a 0.1187 4.9
89a -6.1324 100a 0.4190 1.36
89a -6.1324 102a 0.6100 2.9
90a -6.0188 100a 0.4190 2.78

96 singlet∆E (eV): 5.77Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 97a 0.0254 4.75
87a -6.4103 97a 0.0254 31.18
87a -6.4103 98a 0.1187 8.79
88a -6.2220 100a 0.4190 1.33
89a -6.1324 100a 0.4190 1.53
90a -6.0188 101a 0.4446 1.17
91a -5.9547 100a 0.4190 5.73
92a -5.6486 106a 0.9008 5.82
93a -4.9377 113a 1.4074 1.46
95a -4.9179 110a 1.1941 1.92

97 singlet∆E (eV): 5.78Osc. strength : 4.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1324 102a 0.6100 2.65
90a -6.0188 102a 0.6100 19.82
91a -5.9547 100a 0.4190 1.61
91a -5.9547 101a 0.4446 5.6
91a -5.9547 102a 0.6100 6.56
92a -5.6486 104a 0.8000 13.88
92a -5.6486 105a 0.8543 1.04
92a -5.6486 107a 0.9855 10.17
92a -5.6486 108a 1.0108 10.22
93a -4.9377 114a 1.5582 2.28

98 singlet∆E (eV): 5.79Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 98a 0.1187 5.1
87a -6.4103 97a 0.0254 1.77
88a -6.2220 101a 0.4446 1.54
89a -6.1324 98a 0.1187 1.04
90a -6.0188 100a 0.4190 5.12
90a -6.0188 101a 0.4446 7.42
90a -6.0188 102a 0.6100 1.45
90a -6.0188 103a 0.6422 1.38
91a -5.9547 100a 0.4190 4.26
91a -5.9547 101a 0.4446 4.54

99 singlet∆E (eV): 5.80Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 97a 0.0254 2.52
86a -6.4955 98a 0.1187 1.07
87a -6.4103 98a 0.1187 1.41
88a -6.2220 98a 0.1187 1.42
89a -6.1324 102a 0.6100 2.74
91a -5.9547 98a 0.1187 1.15
91a -5.9547 101a 0.4446 36.85
91a -5.9547 103a 0.6422 12.39
92a -5.6486 104a 0.8000 1.3
92a -5.6486 105a 0.8543 1.49

100 singlet∆E (eV): 5.80Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 2.09
85a -6.6546 97a 0.0254 1.03
86a -6.4955 97a 0.0254 37.89
87a -6.4103 97a 0.0254 6.37
88a -6.2220 97a 0.0254 4.7
88a -6.2220 99a 0.1716 3.48
88a -6.2220 108a 1.0108 1.75
90a -6.0188 100a 0.4190 2.34
90a -6.0188 101a 0.4446 2.68
91a -5.9547 103a 0.6422 1.27

101 singlet∆E (eV): 5.81Osc. strength : 7.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 97a 0.0254 6.96
86a -6.4955 98a 0.1187 2.66
87a -6.4103 97a 0.0254 7.29
90a -6.0188 100a 0.4190 7.06
90a -6.0188 101a 0.4446 1.2
90a -6.0188 102a 0.6100 1.1
90a -6.0188 103a 0.6422 1.02
92a -5.6486 104a 0.8000 3.19
93a -4.9377 110a 1.1941 1.07
93a -4.9377 111a 1.2744 4.62

102 singlet∆E (eV): 5.82Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 1.14
86a -6.4955 97a 0.0254 2.17
86a -6.4955 98a 0.1187 2.15
86a -6.4955 99a 0.1716 1.97
90a -6.0188 100a 0.4190 1.64
90a -6.0188 101a 0.4446 23.19
90a -6.0188 102a 0.6100 7.02
90a -6.0188 103a 0.6422 1.04
91a -5.9547 101a 0.4446 7.2
91a -5.9547 103a 0.6422 1.31

103 singlet∆E (eV): 5.82Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 98a 0.1187 2.24
88a -6.2220 101a 0.4446 1.03
89a -6.1324 102a 0.6100 2.5
90a -6.0188 100a 0.4190 4.45
90a -6.0188 103a 0.6422 6.95
91a -5.9547 100a 0.4190 2.15
91a -5.9547 103a 0.6422 9.27
92a -5.6486 105a 0.8543 6.37
93a -4.9377 109a 1.1011 1.11
93a -4.9377 112a 1.3003 2.61

104 singlet∆E (eV): 5.83Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 97a 0.0254 1.77
85a -6.6546 97a 0.0254 6.47
86a -6.4955 98a 0.1187 5.87
87a -6.4103 98a 0.1187 2.88
87a -6.4103 100a 0.4190 1.15
88a -6.2220 99a 0.1716 4.28
88a -6.2220 101a 0.4446 1.83
88a -6.2220 102a 0.6100 2.9
88a -6.2220 106a 0.9008 1.63
88a -6.2220 107a 0.9855 1.21

105 singlet∆E (eV): 5.84Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 97a 0.0254 2.05
90a -6.0188 101a 0.4446 9.78
90a -6.0188 102a 0.6100 1.95
90a -6.0188 103a 0.6422 11.2
90a -6.0188 105a 0.8543 1.01
91a -5.9547 101a 0.4446 1.73
92a -5.6486 105a 0.8543 4
92a -5.6486 109a 1.1011 1.5
92a -5.6486 112a 1.3003 1.24
93a -4.9377 112a 1.3003 5.98

106 singlet∆E (eV): 5.85Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 3.66
86a -6.4955 98a 0.1187 10.71
86a -6.4955 99a 0.1716 2.62
87a -6.4103 97a 0.0254 1.1
87a -6.4103 99a 0.1716 1.06
87a -6.4103 100a 0.4190 3.31
88a -6.2220 101a 0.4446 3.21
88a -6.2220 102a 0.6100 1.11
89a -6.1324 98a 0.1187 1.98
89a -6.1324 99a 0.1716 1.06

107 singlet∆E (eV): 5.85Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 97a 0.0254 2.02
85a -6.6546 97a 0.0254 5.44
86a -6.4955 99a 0.1716 2.94
88a -6.2220 98a 0.1187 1.98
88a -6.2220 99a 0.1716 3.03
88a -6.2220 106a 0.9008 1.85
88a -6.2220 107a 0.9855 1.04
88a -6.2220 108a 1.0108 1.82
89a -6.1324 100a 0.4190 1.13
90a -6.0188 100a 0.4190 2.56

108 singlet∆E (eV): 5.87Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 1.28
86a -6.4955 102a 0.6100 2.22
87a -6.4103 98a 0.1187 2.04
88a -6.2220 106a 0.9008 1.25
89a -6.1324 102a 0.6100 2.32
90a -6.0188 101a 0.4446 5.17
91a -5.9547 102a 0.6100 10.78
91a -5.9547 106a 0.9008 3.45
92a -5.6486 104a 0.8000 6.58
92a -5.6486 106a 0.9008 9.67

109 singlet∆E (eV): 5.88Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 1.23
84a -7.0152 97a 0.0254 2.37
85a -6.6546 97a 0.0254 8.28
86a -6.4955 102a 0.6100 1.36
87a -6.4103 98a 0.1187 1.46
87a -6.4103 99a 0.1716 1.35
87a -6.4103 106a 0.9008 3.11
87a -6.4103 108a 1.0108 1.37
88a -6.2220 102a 0.6100 1.64
88a -6.2220 106a 0.9008 1.58

110 singlet∆E (eV): 5.89Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 1.05
85a -6.6546 98a 0.1187 2.38
87a -6.4103 97a 0.0254 1.18
88a -6.2220 100a 0.4190 1.64
89a -6.1324 100a 0.4190 3.86
90a -6.0188 101a 0.4446 2.28
90a -6.0188 103a 0.6422 9.5
91a -5.9547 103a 0.6422 2.35
92a -5.6486 108a 1.0108 1.06
92a -5.6486 109a 1.1011 1.53

111 singlet∆E (eV): 5.90Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 4.67
85a -6.6546 98a 0.1187 4.15
88a -6.2220 100a 0.4190 1.76
89a -6.1324 100a 0.4190 3.08
91a -5.9547 102a 0.6100 1.5
92a -5.6486 106a 0.9008 4.38
92a -5.6486 107a 0.9855 1.01
92a -5.6486 111a 1.2744 1.53
93a -4.9377 114a 1.5582 2.14
94a -4.9268 110a 1.1941 1.68

112 singlet∆E (eV): 5.90Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 1.11
84a -7.0152 97a 0.0254 2.07
85a -6.6546 97a 0.0254 1.43
85a -6.6546 98a 0.1187 1.66
85a -6.6546 99a 0.1716 1.05
85a -6.6546 102a 0.6100 1.42
86a -6.4955 98a 0.1187 3.91
86a -6.4955 99a 0.1716 4.26
86a -6.4955 109a 1.1011 2.45
87a -6.4103 98a 0.1187 4.69

113 singlet∆E (eV): 5.91Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 7.23
86a -6.4955 99a 0.1716 2.53
87a -6.4103 97a 0.0254 1.28
88a -6.2220 102a 0.6100 1.43
89a -6.1324 100a 0.4190 1.88
90a -6.0188 101a 0.4446 2.55
90a -6.0188 102a 0.6100 1.97
93a -4.9377 111a 1.2744 2.65
93a -4.9377 113a 1.4074 2.47
93a -4.9377 114a 1.5582 4.29

114 singlet∆E (eV): 5.92Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 13.94
85a -6.6546 98a 0.1187 1.29
86a -6.4955 99a 0.1716 3.08
87a -6.4103 97a 0.0254 2.89
87a -6.4103 98a 0.1187 1.59
87a -6.4103 106a 0.9008 1.08
87a -6.4103 107a 0.9855 1.62
87a -6.4103 108a 1.0108 1.09
87a -6.4103 109a 1.1011 2.23
88a -6.2220 108a 1.0108 1.07

115 singlet∆E (eV): 5.92Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 1.2
86a -6.4955 99a 0.1716 2.64
88a -6.2220 99a 0.1716 1.74
88a -6.2220 100a 0.4190 2.79
88a -6.2220 102a 0.6100 1.33
89a -6.1324 99a 0.1716 1.11
89a -6.1324 100a 0.4190 27.94
89a -6.1324 102a 0.6100 2.37
89a -6.1324 103a 0.6422 6.03
89a -6.1324 106a 0.9008 1.07

116 singlet∆E (eV): 5.93Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 97a 0.0254 1.6
85a -6.6546 97a 0.0254 3.34
85a -6.6546 102a 0.6100 1.31
86a -6.4955 97a 0.0254 4.66
86a -6.4955 98a 0.1187 1.03
87a -6.4103 97a 0.0254 1.06
88a -6.2220 100a 0.4190 3.13
88a -6.2220 106a 0.9008 1.45
88a -6.2220 108a 1.0108 1.94
88a -6.2220 109a 1.1011 1.31

117 singlet∆E (eV): 5.94Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 97a 0.0254 1.74
85a -6.6546 97a 0.0254 2.17
85a -6.6546 98a 0.1187 1.03
86a -6.4955 97a 0.0254 3.03
86a -6.4955 99a 0.1716 6.41
87a -6.4103 98a 0.1187 1.3
87a -6.4103 99a 0.1716 2.35
88a -6.2220 101a 0.4446 4.35
88a -6.2220 102a 0.6100 1.25
88a -6.2220 106a 0.9008 1.43

118 singlet∆E (eV): 5.95Osc. strength : 5.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 2.36
84a -7.0152 97a 0.0254 4.27
85a -6.6546 99a 0.1716 3.48
85a -6.6546 102a 0.6100 2.01
86a -6.4955 97a 0.0254 5.05
86a -6.4955 99a 0.1716 1.51
86a -6.4955 102a 0.6100 2.49
87a -6.4103 98a 0.1187 5.13
87a -6.4103 99a 0.1716 3.01
87a -6.4103 102a 0.6100 1.59

119 singlet∆E (eV): 5.95Osc. strength : 8.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 9.73
85a -6.6546 98a 0.1187 4.97
85a -6.6546 99a 0.1716 1.69
85a -6.6546 102a 0.6100 2.8
86a -6.4955 99a 0.1716 8.1
88a -6.2220 102a 0.6100 3.98
89a -6.1324 101a 0.4446 2.46
90a -6.0188 101a 0.4446 4.24
90a -6.0188 102a 0.6100 5.88
91a -5.9547 103a 0.6422 6.62

120 singlet∆E (eV): 5.96Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 98a 0.1187 24.5
85a -6.6546 101a 0.4446 1.4
85a -6.6546 102a 0.6100 1.96
86a -6.4955 99a 0.1716 5.61
86a -6.4955 106a 0.9008 1.45
86a -6.4955 108a 1.0108 2.05
88a -6.2220 100a 0.4190 1.27
88a -6.2220 101a 0.4446 1.27
88a -6.2220 109a 1.1011 2.13
89a -6.1324 101a 0.4446 1.99

121 singlet∆E (eV): 5.97Osc. strength : 9.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 99a 0.1716 3.74
89a -6.1324 98a 0.1187 1.35
89a -6.1324 100a 0.4190 3.14
89a -6.1324 101a 0.4446 15.95
89a -6.1324 103a 0.6422 11.52
89a -6.1324 107a 0.9855 1.81
90a -6.0188 100a 0.4190 1.37
90a -6.0188 104a 0.8000 1.09
92a -5.6486 105a 0.8543 3.2
92a -5.6486 107a 0.9855 2.77

122 singlet∆E (eV): 5.98Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 98a 0.1187 5.38
86a -6.4955 99a 0.1716 2.54
88a -6.2220 100a 0.4190 1.41
88a -6.2220 101a 0.4446 1.6
88a -6.2220 103a 0.6422 1.31
88a -6.2220 109a 1.1011 1.01
89a -6.1324 100a 0.4190 2.16
89a -6.1324 103a 0.6422 1.18
90a -6.0188 100a 0.4190 1.03
92a -5.6486 107a 0.9855 1.66

123 singlet∆E (eV): 5.98Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 2.36
85a -6.6546 99a 0.1716 5.1
86a -6.4955 98a 0.1187 6.34
86a -6.4955 99a 0.1716 2.98
87a -6.4103 99a 0.1716 1.36
88a -6.2220 101a 0.4446 1.02
88a -6.2220 102a 0.6100 3.32
88a -6.2220 106a 0.9008 4.54
89a -6.1324 100a 0.4190 1.12
89a -6.1324 103a 0.6422 1.54

124 singlet∆E (eV): 5.98Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 1.26
84a -7.0152 97a 0.0254 1.66
85a -6.6546 97a 0.0254 2.93
85a -6.6546 99a 0.1716 4.7
85a -6.6546 102a 0.6100 1.57
85a -6.6546 108a 1.0108 1.43
86a -6.4955 98a 0.1187 3.66
87a -6.4103 98a 0.1187 2.62
87a -6.4103 99a 0.1716 9.46
87a -6.4103 106a 0.9008 2.42

125 singlet∆E (eV): 5.99Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 98a 0.1187 7.1
85a -6.6546 99a 0.1716 2.23
85a -6.6546 106a 0.9008 1.23
85a -6.6546 108a 1.0108 1.09
86a -6.4955 102a 0.6100 1.12
87a -6.4103 98a 0.1187 3.52
87a -6.4103 99a 0.1716 19.11
87a -6.4103 102a 0.6100 2.41
87a -6.4103 106a 0.9008 2.73
88a -6.2220 101a 0.4446 1.84

126 singlet∆E (eV): 6.00Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 1.42
85a -6.6546 97a 0.0254 2.28
85a -6.6546 98a 0.1187 1.71
85a -6.6546 102a 0.6100 1.58
86a -6.4955 99a 0.1716 1.51
87a -6.4103 98a 0.1187 2.82
87a -6.4103 99a 0.1716 1.12
87a -6.4103 106a 0.9008 2.02
88a -6.2220 100a 0.4190 8.38
89a -6.1324 101a 0.4446 5.78

127 singlet∆E (eV): 6.00Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 98a 0.1187 4.42
85a -6.6546 102a 0.6100 1.17
86a -6.4955 99a 0.1716 1.65
88a -6.2220 100a 0.4190 2.25
88a -6.2220 101a 0.4446 5.14
89a -6.1324 101a 0.4446 2
89a -6.1324 103a 0.6422 5.03
90a -6.0188 101a 0.4446 1.19
90a -6.0188 103a 0.6422 5.26
90a -6.0188 106a 0.9008 1.29

128 singlet∆E (eV): 6.01Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 1.59
84a -7.0152 97a 0.0254 2.02
85a -6.6546 102a 0.6100 1.19
85a -6.6546 108a 1.0108 1.18
86a -6.4955 97a 0.0254 2.12
86a -6.4955 102a 0.6100 2.94
87a -6.4103 99a 0.1716 2.99
88a -6.2220 100a 0.4190 9.51
88a -6.2220 101a 0.4446 5.42
88a -6.2220 102a 0.6100 2.19

129 singlet∆E (eV): 6.02Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 1.32
84a -7.0152 97a 0.0254 1.11
85a -6.6546 97a 0.0254 2.09
85a -6.6546 98a 0.1187 3.07
86a -6.4955 99a 0.1716 2.61
88a -6.2220 100a 0.4190 3.83
88a -6.2220 101a 0.4446 1.43
88a -6.2220 102a 0.6100 2.65
88a -6.2220 103a 0.6422 1.71
89a -6.1324 101a 0.4446 1.22

130 singlet∆E (eV): 6.04Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 2.92
85a -6.6546 99a 0.1716 3.56
85a -6.6546 102a 0.6100 2.53
85a -6.6546 109a 1.1011 1.47
86a -6.4955 102a 0.6100 1.93
88a -6.2220 100a 0.4190 1.1
88a -6.2220 101a 0.4446 1.67
88a -6.2220 102a 0.6100 1.46
88a -6.2220 103a 0.6422 1.73
89a -6.1324 101a 0.4446 3.01

131 singlet∆E (eV): 6.04Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 1.1
85a -6.6546 97a 0.0254 1.43
85a -6.6546 98a 0.1187 3.44
85a -6.6546 99a 0.1716 1.53
87a -6.4103 98a 0.1187 1.32
88a -6.2220 100a 0.4190 10.11
88a -6.2220 101a 0.4446 2.46
88a -6.2220 102a 0.6100 1.35
89a -6.1324 101a 0.4446 6.42
89a -6.1324 103a 0.6422 23.14

132 singlet∆E (eV): 6.05Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 100a 0.4190 2.17
88a -6.2220 101a 0.4446 3.21
89a -6.1324 101a 0.4446 1.68
89a -6.1324 103a 0.6422 4.54
91a -5.9547 106a 0.9008 1.16
93a -4.9377 110a 1.1941 4.1
93a -4.9377 111a 1.2744 3.32
93a -4.9377 114a 1.5582 1.7
93a -4.9377 115a 1.7026 8.75
93a -4.9377 116a 1.7192 16.16

133 singlet∆E (eV): 6.06Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 97a 0.0254 1.44
85a -6.6546 99a 0.1716 6.29
85a -6.6546 102a 0.6100 1.95
86a -6.4955 103a 0.6422 1.03
86a -6.4955 106a 0.9008 1.22
88a -6.2220 103a 0.6422 1.59
88a -6.2220 106a 0.9008 4.16
89a -6.1324 101a 0.4446 1.22
89a -6.1324 105a 0.8543 1.06
89a -6.1324 106a 0.9008 1.55

134 singlet∆E (eV): 6.07Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 99a 0.1716 2.05
85a -6.6546 102a 0.6100 2.54
88a -6.2220 100a 0.4190 1.06
88a -6.2220 103a 0.6422 1.91
90a -6.0188 102a 0.6100 1.19
91a -5.9547 106a 0.9008 7.53
92a -5.6486 108a 1.0108 3.24
92a -5.6486 109a 1.1011 1.79
92a -5.6486 110a 1.1941 1.24
93a -4.9377 116a 1.7192 4.17

135 singlet∆E (eV): 6.09Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.2220 100a 0.4190 5.47
88a -6.2220 101a 0.4446 2.39
93a -4.9377 115a 1.7026 2.1
94a -4.9268 110a 1.1941 1.36
94a -4.9268 112a 1.3003 2.5
94a -4.9268 113a 1.4074 10.22
94a -4.9268 114a 1.5582 4.7
94a -4.9268 115a 1.7026 41.81
94a -4.9268 117a 1.8417 3.62
94a -4.9268 118a 1.9729 3.55

136 singlet∆E (eV): 6.09Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 97a 0.0254 1.33
85a -6.6546 98a 0.1187 6.04
86a -6.4955 98a 0.1187 3.32
86a -6.4955 99a 0.1716 6.72
86a -6.4955 101a 0.4446 1.25
87a -6.4103 98a 0.1187 2.56
87a -6.4103 99a 0.1716 1.92
88a -6.2220 100a 0.4190 16.36
88a -6.2220 101a 0.4446 19.82
88a -6.2220 103a 0.6422 1.62

137 singlet∆E (eV): 6.10Osc. strength : 7.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 97a 0.0254 2.26
83a -7.0262 98a 0.1187 2.97
83a -7.0262 99a 0.1716 2.33
84a -7.0152 97a 0.0254 4.23
85a -6.6546 97a 0.0254 1.43
85a -6.6546 99a 0.1716 13.96
86a -6.4955 98a 0.1187 1.56
86a -6.4955 99a 0.1716 3.72
88a -6.2220 100a 0.4190 1.24
88a -6.2220 102a 0.6100 1.49

138 singlet∆E (eV): 6.11Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 1.02
85a -6.6546 99a 0.1716 17.97
85a -6.6546 102a 0.6100 2.26
88a -6.2220 102a 0.6100 1.8
88a -6.2220 103a 0.6422 3.91
89a -6.1324 102a 0.6100 2.97
89a -6.1324 103a 0.6422 2.09
90a -6.0188 106a 0.9008 1.49
90a -6.0188 107a 0.9855 2.68
90a -6.0188 108a 1.0108 2

139 singlet∆E (eV): 6.12Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 98a 0.1187 1.8
86a -6.4955 99a 0.1716 1.11
88a -6.2220 102a 0.6100 2.01
88a -6.2220 103a 0.6422 1.07
90a -6.0188 101a 0.4446 1.23
90a -6.0188 103a 0.6422 1.67
91a -5.9547 104a 0.8000 6.76
92a -5.6486 107a 0.9855 3.43
92a -5.6486 108a 1.0108 3.46
92a -5.6486 109a 1.1011 9.28

140 singlet∆E (eV): 6.13Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.9547 105a 0.8543 1.17
92a -5.6486 107a 0.9855 4.45
92a -5.6486 108a 1.0108 6.03
92a -5.6486 109a 1.1011 5.39
93a -4.9377 118a 1.9729 1.61
94a -4.9268 111a 1.2744 7.5
94a -4.9268 114a 1.5582 2.88
94a -4.9268 115a 1.7026 2.89
94a -4.9268 116a 1.7192 5.9
94a -4.9268 117a 1.8417 8.5

141 singlet∆E (eV): 6.14Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 99a 0.1716 11.14
85a -6.6546 106a 0.9008 1.62
85a -6.6546 109a 1.1011 1.16
86a -6.4955 99a 0.1716 1.47
86a -6.4955 101a 0.4446 2.1
88a -6.2220 100a 0.4190 1.17
88a -6.2220 106a 0.9008 2.98
89a -6.1324 102a 0.6100 1.56
89a -6.1324 106a 0.9008 1.71
90a -6.0188 101a 0.4446 2.11

142 singlet∆E (eV): 6.14Osc. strength : 4.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 99a 0.1716 1.12
85a -6.6546 106a 0.9008 3.22
86a -6.4955 99a 0.1716 1.27
86a -6.4955 102a 0.6100 2.39
88a -6.2220 102a 0.6100 2.44
88a -6.2220 103a 0.6422 1.08
88a -6.2220 106a 0.9008 1.01
88a -6.2220 109a 1.1011 1.32
90a -6.0188 104a 0.8000 2.75
90a -6.0188 106a 0.9008 6.56

143 singlet∆E (eV): 6.15Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 98a 0.1187 1.37
85a -6.6546 99a 0.1716 2.5
88a -6.2220 103a 0.6422 4.02
90a -6.0188 104a 0.8000 3.32
90a -6.0188 108a 1.0108 1.14
91a -5.9547 106a 0.9008 1.74
92a -5.6486 107a 0.9855 3.49
92a -5.6486 108a 1.0108 4.1
92a -5.6486 110a 1.1941 2.51
92a -5.6486 111a 1.2744 3.09

144 singlet∆E (eV): 6.18Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 106a 0.9008 5.72
85a -6.6546 109a 1.1011 2.63
86a -6.4955 102a 0.6100 3.26
87a -6.4103 106a 0.9008 1.02
88a -6.2220 102a 0.6100 1.3
89a -6.1324 102a 0.6100 2.71
89a -6.1324 106a 0.9008 2.9
90a -6.0188 103a 0.6422 1.27
90a -6.0188 107a 0.9855 5.22
90a -6.0188 108a 1.0108 2.29

145 singlet∆E (eV): 6.18Osc. strength : 8.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 98a 0.1187 1.48
85a -6.6546 99a 0.1716 1.02
86a -6.4955 100a 0.4190 3.97
87a -6.4103 100a 0.4190 1.91
88a -6.2220 103a 0.6422 8.06
88a -6.2220 104a 0.8000 1.15
89a -6.1324 100a 0.4190 2.25
89a -6.1324 107a 0.9855 1.12
90a -6.0188 109a 1.1011 2.28
91a -5.9547 104a 0.8000 6.3

146 singlet∆E (eV): 6.19Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 98a 0.1187 2.63
86a -6.4955 99a 0.1716 1.57
86a -6.4955 105a 0.8543 1.1
87a -6.4103 98a 0.1187 3.48
87a -6.4103 99a 0.1716 2.35
87a -6.4103 100a 0.4190 31.67
87a -6.4103 102a 0.6100 1.31
88a -6.2220 98a 0.1187 1.12
88a -6.2220 103a 0.6422 11.68
88a -6.2220 105a 0.8543 1.05

147 singlet∆E (eV): 6.20Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 98a 0.1187 1.3
85a -6.6546 102a 0.6100 11.08
85a -6.6546 106a 0.9008 1.71
86a -6.4955 98a 0.1187 2.97
86a -6.4955 106a 0.9008 3.02
87a -6.4103 100a 0.4190 12.31
88a -6.2220 103a 0.6422 2.26
88a -6.2220 104a 0.8000 1.81
88a -6.2220 106a 0.9008 1.34
89a -6.1324 101a 0.4446 1.39

148 singlet∆E (eV): 6.21Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 99a 0.1716 1.49
85a -6.6546 102a 0.6100 1.77
86a -6.4955 102a 0.6100 2.06
89a -6.1324 102a 0.6100 6.74
89a -6.1324 106a 0.9008 1.98
90a -6.0188 104a 0.8000 13.91
90a -6.0188 105a 0.8543 8.35
90a -6.0188 107a 0.9855 2.43
90a -6.0188 108a 1.0108 1.97
91a -5.9547 106a 0.9008 3.79

149 singlet∆E (eV): 6.22Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 102a 0.6100 5.26
86a -6.4955 100a 0.4190 1.19
88a -6.2220 103a 0.6422 3.31
88a -6.2220 106a 0.9008 4.81
89a -6.1324 104a 0.8000 1.16
89a -6.1324 106a 0.9008 1.92
90a -6.0188 103a 0.6422 1.15
90a -6.0188 104a 0.8000 13.21
90a -6.0188 106a 0.9008 6.51
90a -6.0188 108a 1.0108 2.94

150 singlet∆E (eV): 6.22Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 100a 0.4190 1.21
88a -6.2220 103a 0.6422 1.84
90a -6.0188 105a 0.8543 1.1
91a -5.9547 105a 0.8543 2.71
92a -5.6486 112a 1.3003 2.12
93a -4.9377 116a 1.7192 3.29
93a -4.9377 117a 1.8417 5.24
94a -4.9268 117a 1.8417 1.8
95a -4.9179 114a 1.5582 1.28
95a -4.9179 115a 1.7026 2.11

151 singlet∆E (eV): 6.23Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 97a 0.0254 1.16
83a -7.0262 98a 0.1187 1.57
85a -6.6546 99a 0.1716 1.13
86a -6.4955 98a 0.1187 2.05
86a -6.4955 99a 0.1716 2.05
86a -6.4955 100a 0.4190 2.62
86a -6.4955 101a 0.4446 1.62
86a -6.4955 102a 0.6100 1.2
86a -6.4955 103a 0.6422 1.78
87a -6.4103 100a 0.4190 5.03

152 singlet∆E (eV): 6.24Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 100a 0.4190 1.06
91a -5.9547 104a 0.8000 1.33
93a -4.9377 114a 1.5582 2.08
93a -4.9377 117a 1.8417 9.25
93a -4.9377 119a 2.1054 1.18
93a -4.9377 120a 2.2368 1.27
93a -4.9377 123a 2.4932 1.38
94a -4.9268 114a 1.5582 10.23
94a -4.9268 115a 1.7026 3.17
94a -4.9268 116a 1.7192 9.98

153 singlet∆E (eV): 6.24Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -6.0188 105a 0.8543 4.92
92a -5.6486 110a 1.1941 1.96
93a -4.9377 114a 1.5582 10.62
93a -4.9377 115a 1.7026 1.25
93a -4.9377 117a 1.8417 12.17
93a -4.9377 118a 1.9729 6.41
93a -4.9377 119a 2.1054 1.41
93a -4.9377 120a 2.2368 4.6
93a -4.9377 122a 2.4082 3.53
93a -4.9377 123a 2.4932 1.33

154 singlet∆E (eV): 6.25Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 101a 0.4446 1.12
89a -6.1324 102a 0.6100 1.05
89a -6.1324 103a 0.6422 2.89
89a -6.1324 105a 0.8543 3.55
90a -6.0188 103a 0.6422 2.04
90a -6.0188 104a 0.8000 7.2
90a -6.0188 105a 0.8543 22.6
90a -6.0188 106a 0.9008 2.23
90a -6.0188 108a 1.0108 2.71
91a -5.9547 106a 0.9008 2.1

155 singlet∆E (eV): 6.26Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 1.46
85a -6.6546 99a 0.1716 1.03
86a -6.4955 100a 0.4190 18.34
87a -6.4103 98a 0.1187 3.36
87a -6.4103 99a 0.1716 1.58
87a -6.4103 101a 0.4446 18.26
87a -6.4103 105a 0.8543 1.3
88a -6.2220 103a 0.6422 1.34
88a -6.2220 104a 0.8000 7.33
89a -6.1324 102a 0.6100 1.06

156 singlet∆E (eV): 6.26Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 109a 1.1011 1.03
86a -6.4955 100a 0.4190 5.17
87a -6.4103 100a 0.4190 1.31
88a -6.2220 104a 0.8000 1.58
89a -6.1324 102a 0.6100 3.17
89a -6.1324 107a 0.9855 1.79
90a -6.0188 103a 0.6422 1.03
90a -6.0188 104a 0.8000 3.42
90a -6.0188 105a 0.8543 2.43
90a -6.0188 107a 0.9855 1.23

157 singlet∆E (eV): 6.28Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 102a 0.6100 2.73
85a -6.6546 106a 0.9008 1.04
87a -6.4103 100a 0.4190 1.53
89a -6.1324 104a 0.8000 3.15
89a -6.1324 106a 0.9008 2.66
90a -6.0188 102a 0.6100 1.2
90a -6.0188 105a 0.8543 4.29
90a -6.0188 107a 0.9855 3.04
90a -6.0188 108a 1.0108 1.05
90a -6.0188 110a 1.1941 1.07

158 singlet∆E (eV): 6.28Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1324 104a 0.8000 1.31
89a -6.1324 105a 0.8543 2.31
90a -6.0188 109a 1.1011 3.04
91a -5.9547 104a 0.8000 3.37
91a -5.9547 105a 0.8543 2.53
91a -5.9547 106a 0.9008 2.62
91a -5.9547 107a 0.9855 2.69
91a -5.9547 108a 1.0108 1.72
92a -5.6486 108a 1.0108 2.65
92a -5.6486 111a 1.2744 1.43

159 singlet∆E (eV): 6.28Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 97a 0.0254 1.49
85a -6.6546 102a 0.6100 1.7
86a -6.4955 100a 0.4190 2.64
86a -6.4955 101a 0.4446 2.59
89a -6.1324 102a 0.6100 1.08
89a -6.1324 104a 0.8000 2.4
89a -6.1324 105a 0.8543 1.69
90a -6.0188 105a 0.8543 1.53
90a -6.0188 107a 0.9855 5
90a -6.0188 109a 1.1011 2.55

160 singlet∆E (eV): 6.29Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 97a 0.0254 2.44
83a -7.0262 98a 0.1187 1.25
84a -7.0152 98a 0.1187 7.26
84a -7.0152 99a 0.1716 5.28
84a -7.0152 101a 0.4446 2.92
86a -6.4955 100a 0.4190 17.59
87a -6.4103 101a 0.4446 30.09
87a -6.4103 102a 0.6100 1.07
87a -6.4103 107a 0.9855 1.78
90a -6.0188 107a 0.9855 2.74

161 singlet∆E (eV): 6.30Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 4.94
83a -7.0262 99a 0.1716 3.67
83a -7.0262 101a 0.4446 1.62
84a -7.0152 98a 0.1187 2.78
86a -6.4955 101a 0.4446 12.62
87a -6.4103 100a 0.4190 1.1
87a -6.4103 101a 0.4446 1.34
88a -6.2220 107a 0.9855 1.87
89a -6.1324 104a 0.8000 14.21
89a -6.1324 106a 0.9008 4.11

162 singlet∆E (eV): 6.30Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 103a 0.6422 1.34
85a -6.6546 106a 0.9008 2.75
86a -6.4955 100a 0.4190 4.23
86a -6.4955 106a 0.9008 1.4
88a -6.2220 104a 0.8000 1.74
89a -6.1324 102a 0.6100 2.79
89a -6.1324 104a 0.8000 1.63
89a -6.1324 105a 0.8543 1.1
89a -6.1324 107a 0.9855 1.44
90a -6.0188 101a 0.4446 1.01

163 singlet∆E (eV): 6.31Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 97a 0.0254 5.28
84a -7.0152 98a 0.1187 2.31
84a -7.0152 99a 0.1716 1.44
86a -6.4955 101a 0.4446 6.64
87a -6.4103 100a 0.4190 2.26
87a -6.4103 103a 0.6422 3.12
89a -6.1324 106a 0.9008 1.7
90a -6.0188 106a 0.9008 2.38
90a -6.0188 107a 0.9855 1.51
90a -6.0188 108a 1.0108 2.09

164 singlet∆E (eV): 6.32Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 97a 0.0254 3.1
83a -7.0262 98a 0.1187 5.17
83a -7.0262 101a 0.4446 2.04
84a -7.0152 98a 0.1187 15.68
84a -7.0152 99a 0.1716 9.24
84a -7.0152 101a 0.4446 6.07
86a -6.4955 100a 0.4190 2.45
86a -6.4955 101a 0.4446 9.86
87a -6.4103 101a 0.4446 9.52
87a -6.4103 104a 0.8000 1.73

165 singlet∆E (eV): 6.33Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 97a 0.0254 27.12
83a -7.0262 99a 0.1716 3.58
84a -7.0152 98a 0.1187 9.56
84a -7.0152 99a 0.1716 10.82
85a -6.6546 99a 0.1716 1.59
86a -6.4955 103a 0.6422 1.01
88a -6.2220 103a 0.6422 1.87
88a -6.2220 105a 0.8543 1.57
89a -6.1324 104a 0.8000 3.54
89a -6.1324 105a 0.8543 2.58

166 singlet∆E (eV): 6.33Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 3.38
83a -7.0262 99a 0.1716 2.33
83a -7.0262 101a 0.4446 1.58
84a -7.0152 98a 0.1187 3.57
86a -6.4955 100a 0.4190 2.91
86a -6.4955 101a 0.4446 8.29
87a -6.4103 100a 0.4190 1.47
87a -6.4103 101a 0.4446 1.57
87a -6.4103 103a 0.6422 2.08
88a -6.2220 104a 0.8000 1.81

167 singlet∆E (eV): 6.34Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 98a 0.1187 3.49
87a -6.4103 103a 0.6422 2.2
89a -6.1324 104a 0.8000 4.18
89a -6.1324 105a 0.8543 7.72
89a -6.1324 106a 0.9008 4.4
89a -6.1324 107a 0.9855 1.29
89a -6.1324 108a 1.0108 1.11
90a -6.0188 104a 0.8000 1.54
90a -6.0188 106a 0.9008 1.78
90a -6.0188 110a 1.1941 1.54

168 singlet∆E (eV): 6.35Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 98a 0.1187 4.79
87a -6.4103 101a 0.4446 1.22
87a -6.4103 103a 0.6422 11.94
88a -6.2220 103a 0.6422 1.49
88a -6.2220 105a 0.8543 2
89a -6.1324 106a 0.9008 1.4
90a -6.0188 104a 0.8000 3.89
90a -6.0188 106a 0.9008 1.9
90a -6.0188 108a 1.0108 1.16
90a -6.0188 109a 1.1011 2.31

169 singlet∆E (eV): 6.37Osc. strength : 8.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.1324 101a 0.4446 2.41
89a -6.1324 102a 0.6100 2.01
89a -6.1324 104a 0.8000 8.5
89a -6.1324 105a 0.8543 8.84
89a -6.1324 106a 0.9008 3.65
89a -6.1324 107a 0.9855 10
90a -6.0188 104a 0.8000 2.97
90a -6.0188 105a 0.8543 3.1
90a -6.0188 106a 0.9008 1.61
90a -6.0188 107a 0.9855 1.4

170 singlet∆E (eV): 6.37Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 2.8
83a -7.0262 99a 0.1716 1.21
86a -6.4955 103a 0.6422 1.15
89a -6.1324 106a 0.9008 1.12
89a -6.1324 109a 1.1011 1.32
90a -6.0188 107a 0.9855 7.57
90a -6.0188 109a 1.1011 1.69
91a -5.9547 109a 1.1011 1.93
92a -5.6486 113a 1.4074 6.66
93a -4.9377 116a 1.7192 1.46

171 singlet∆E (eV): 6.38Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 1.26
86a -6.4955 100a 0.4190 1.04
86a -6.4955 101a 0.4446 2.21
86a -6.4955 103a 0.6422 1.34
87a -6.4103 103a 0.6422 20.22
88a -6.2220 106a 0.9008 1.33
88a -6.2220 109a 1.1011 1.38
89a -6.1324 106a 0.9008 5.44
90a -6.0188 108a 1.0108 1.97
90a -6.0188 110a 1.1941 1.9

172 singlet∆E (eV): 6.39Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.4103 103a 0.6422 1.29
89a -6.1324 105a 0.8543 1.58
89a -6.1324 106a 0.9008 1.37
90a -6.0188 107a 0.9855 5.45
90a -6.0188 108a 1.0108 1.54
90a -6.0188 109a 1.1011 1.2
92a -5.6486 113a 1.4074 3
93a -4.9377 113a 1.4074 1.19
93a -4.9377 115a 1.7026 1.29
93a -4.9377 116a 1.7192 2.39

173 singlet∆E (eV): 6.39Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 101a 0.4446 1.99
86a -6.4955 103a 0.6422 1.05
89a -6.1324 105a 0.8543 5.25
89a -6.1324 106a 0.9008 1.02
89a -6.1324 108a 1.0108 1.62
89a -6.1324 109a 1.1011 2.27
90a -6.0188 106a 0.9008 1.55
90a -6.0188 107a 0.9855 5.05
90a -6.0188 108a 1.0108 3.19
90a -6.0188 109a 1.1011 1.35

174 singlet∆E (eV): 6.40Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 6.15
83a -7.0262 99a 0.1716 3.21
84a -7.0152 99a 0.1716 1.11
85a -6.6546 101a 0.4446 5.47
85a -6.6546 102a 0.6100 1.57
85a -6.6546 103a 0.6422 2.16
85a -6.6546 106a 0.9008 1.13
85a -6.6546 109a 1.1011 1.03
86a -6.4955 100a 0.4190 1.51
86a -6.4955 101a 0.4446 4.58

175 singlet∆E (eV): 6.41Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 1.29
84a -7.0152 98a 0.1187 2.01
85a -6.6546 100a 0.4190 7.61
86a -6.4955 103a 0.6422 1.07
87a -6.4103 103a 0.6422 13.3
88a -6.2220 103a 0.6422 1.19
88a -6.2220 106a 0.9008 1.2
89a -6.1324 104a 0.8000 2.76
90a -6.0188 104a 0.8000 6.22
90a -6.0188 106a 0.9008 1.05

176 singlet∆E (eV): 6.41Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 1.88
83a -7.0262 99a 0.1716 1.65
84a -7.0152 99a 0.1716 1.77
85a -6.6546 100a 0.4190 2.74
86a -6.4955 100a 0.4190 1.21
89a -6.1324 104a 0.8000 7.17
89a -6.1324 105a 0.8543 5.53
89a -6.1324 109a 1.1011 1.26
90a -6.0188 107a 0.9855 1.52
90a -6.0188 108a 1.0108 2.43

177 singlet∆E (eV): 6.42Osc. strength : 9.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 8.44
86a -6.4955 100a 0.4190 1.46
86a -6.4955 103a 0.6422 2.51
88a -6.2220 105a 0.8543 5.18
89a -6.1324 106a 0.9008 1.77
89a -6.1324 107a 0.9855 3.43
90a -6.0188 104a 0.8000 1.17
90a -6.0188 105a 0.8543 5.78
90a -6.0188 107a 0.9855 3.54
90a -6.0188 108a 1.0108 2.04

178 singlet∆E (eV): 6.43Osc. strength : 5.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 13.2
85a -6.6546 101a 0.4446 1.2
86a -6.4955 101a 0.4446 2.5
86a -6.4955 103a 0.6422 2.04
87a -6.4103 103a 0.6422 2.57
88a -6.2220 105a 0.8543 3.47
89a -6.1324 105a 0.8543 2.09
91a -5.9547 108a 1.0108 6.14
92a -5.6486 112a 1.3003 1.95
92a -5.6486 113a 1.4074 2.81

179 singlet∆E (eV): 6.44Osc. strength : 5.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 2
87a -6.4103 103a 0.6422 4.22
88a -6.2220 105a 0.8543 1.15
89a -6.1324 104a 0.8000 3.1
89a -6.1324 107a 0.9855 15.87
89a -6.1324 108a 1.0108 1.6
89a -6.1324 109a 1.1011 3.81
89a -6.1324 110a 1.1941 1.99
90a -6.0188 109a 1.1011 3.74
91a -5.9547 108a 1.0108 11.82

180 singlet∆E (eV): 6.44Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 16.99
85a -6.6546 103a 0.6422 1.48
86a -6.4955 103a 0.6422 1.23
88a -6.2220 105a 0.8543 3.12
89a -6.1324 104a 0.8000 1.62
90a -6.0188 107a 0.9855 3.28
91a -5.9547 108a 1.0108 3.32
91a -5.9547 110a 1.1941 1.16
92a -5.6486 113a 1.4074 1.56
93a -4.9377 115a 1.7026 1.31

181 singlet∆E (eV): 6.45Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 2.8
83a -7.0262 99a 0.1716 1.8
84a -7.0152 99a 0.1716 2.47
85a -6.6546 102a 0.6100 1.84
85a -6.6546 103a 0.6422 8.46
85a -6.6546 107a 0.9855 1.45
86a -6.4955 101a 0.4446 3.68
86a -6.4955 102a 0.6100 3.76
87a -6.4103 102a 0.6100 2.21
87a -6.4103 103a 0.6422 4.39

182 singlet∆E (eV): 6.46Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 103a 0.6422 9.43
88a -6.2220 104a 0.8000 1.99
89a -6.1324 106a 0.9008 1.53
89a -6.1324 109a 1.1011 3.28
91a -5.9547 110a 1.1941 3.93
92a -5.6486 113a 1.4074 2.5
93a -4.9377 117a 1.8417 4.7
93a -4.9377 118a 1.9729 1.38
93a -4.9377 119a 2.1054 6.12
93a -4.9377 123a 2.4932 2.02

183 singlet∆E (eV): 6.46Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 103a 0.6422 9.84
89a -6.1324 106a 0.9008 1.16
89a -6.1324 109a 1.1011 2.11
90a -6.0188 107a 0.9855 1.55
90a -6.0188 108a 1.0108 2.07
91a -5.9547 110a 1.1941 4.96
91a -5.9547 111a 1.2744 1.2
93a -4.9377 116a 1.7192 5.35
93a -4.9377 118a 1.9729 15.1
93a -4.9377 120a 2.2368 4.54

184 singlet∆E (eV): 6.47Osc. strength : 9.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 1.47
85a -6.6546 101a 0.4446 1.04
85a -6.6546 103a 0.6422 1.92
86a -6.4955 102a 0.6100 1.49
86a -6.4955 103a 0.6422 5.28
88a -6.2220 104a 0.8000 1.58
88a -6.2220 105a 0.8543 1.05
89a -6.1324 106a 0.9008 1.5
89a -6.1324 108a 1.0108 6.2
89a -6.1324 109a 1.1011 5.66

185 singlet∆E (eV): 6.48Osc. strength : 8.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 1.06
85a -6.6546 101a 0.4446 1.37
86a -6.4955 101a 0.4446 3.15
87a -6.4103 105a 0.8543 1.77
88a -6.2220 104a 0.8000 6.18
88a -6.2220 105a 0.8543 4.9
88a -6.2220 106a 0.9008 1.61
88a -6.2220 107a 0.9855 2.57
89a -6.1324 104a 0.8000 2.13
89a -6.1324 105a 0.8543 2.15

186 singlet∆E (eV): 6.48Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 3.25
85a -6.6546 101a 0.4446 2.41
86a -6.4955 103a 0.6422 4.25
87a -6.4103 100a 0.4190 1.67
87a -6.4103 104a 0.8000 1.08
88a -6.2220 105a 0.8543 12.83
88a -6.2220 109a 1.1011 2.42
89a -6.1324 104a 0.8000 1.77
89a -6.1324 105a 0.8543 1.95
89a -6.1324 106a 0.9008 3.47

187 singlet∆E (eV): 6.49Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 101a 0.4446 1.17
86a -6.4955 103a 0.6422 8.67
88a -6.2220 104a 0.8000 3.56
89a -6.1324 106a 0.9008 2.13
89a -6.1324 107a 0.9855 1.36
89a -6.1324 108a 1.0108 2.57
89a -6.1324 109a 1.1011 2.78
90a -6.0188 107a 0.9855 1.74
90a -6.0188 109a 1.1011 1.53
91a -5.9547 110a 1.1941 1.06

188 singlet∆E (eV): 6.49Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 5.49
85a -6.6546 103a 0.6422 1.58
86a -6.4955 100a 0.4190 5.28
86a -6.4955 105a 0.8543 1.08
87a -6.4103 101a 0.4446 1.25
87a -6.4103 103a 0.6422 1.74
87a -6.4103 105a 0.8543 1.14
88a -6.2220 104a 0.8000 19.76
88a -6.2220 106a 0.9008 3.77
88a -6.2220 108a 1.0108 1.82

189 singlet∆E (eV): 6.49Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 4.15
85a -6.6546 106a 0.9008 1.17
85a -6.6546 107a 0.9855 1.19
86a -6.4955 102a 0.6100 2.25
86a -6.4955 103a 0.6422 10.16
86a -6.4955 106a 0.9008 1.43
86a -6.4955 109a 1.1011 1.15
87a -6.4103 102a 0.6100 2.28
87a -6.4103 106a 0.9008 1.77
87a -6.4103 109a 1.1011 1.04

190 singlet∆E (eV): 6.50Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 100a 0.4190 2.03
85a -6.6546 101a 0.4446 8.28
85a -6.6546 102a 0.6100 1.18
86a -6.4955 103a 0.6422 2.16
88a -6.2220 107a 0.9855 3.6
89a -6.1324 108a 1.0108 8.04
90a -6.0188 107a 0.9855 1.26
90a -6.0188 108a 1.0108 2.59
90a -6.0188 109a 1.1011 2.87
90a -6.0188 110a 1.1941 4.69

191 singlet∆E (eV): 6.51Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 99a 0.1716 1.04
88a -6.2220 105a 0.8543 1.94
88a -6.2220 106a 0.9008 1.53
89a -6.1324 108a 1.0108 5.7
90a -6.0188 109a 1.1011 2.93
91a -5.9547 112a 1.3003 4.32
93a -4.9377 121a 2.3405 6.81
94a -4.9268 115a 1.7026 1.18
94a -4.9268 119a 2.1054 4.1
94a -4.9268 121a 2.3405 1.48

192 singlet∆E (eV): 6.52Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 101a 0.4446 9.8
86a -6.4955 103a 0.6422 1.77
88a -6.2220 107a 0.9855 1.04
89a -6.1324 108a 1.0108 1.4
90a -6.0188 109a 1.1011 2.43
93a -4.9377 121a 2.3405 1.54
94a -4.9268 119a 2.1054 2.63
94a -4.9268 122a 2.4082 1.05
95a -4.9179 117a 1.8417 1.86
95a -4.9179 119a 2.1054 2.32

193 singlet∆E (eV): 6.53Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 101a 0.4446 25.46
85a -6.6546 102a 0.6100 1.68
85a -6.6546 103a 0.6422 1.26
85a -6.6546 106a 0.9008 1.11
85a -6.6546 107a 0.9855 1.22
88a -6.2220 109a 1.1011 1.05
89a -6.1324 104a 0.8000 1.19
89a -6.1324 107a 0.9855 5.26
89a -6.1324 109a 1.1011 7.5
89a -6.1324 110a 1.1941 1

194 singlet∆E (eV): 6.54Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 6.52
83a -7.0262 99a 0.1716 2.29
84a -7.0152 98a 0.1187 3.47
84a -7.0152 99a 0.1716 2.17
85a -6.6546 100a 0.4190 6.24
85a -6.6546 101a 0.4446 8.36
85a -6.6546 103a 0.6422 2.18
88a -6.2220 104a 0.8000 1.22
88a -6.2220 105a 0.8543 2.73
88a -6.2220 109a 1.1011 1.74

195 singlet∆E (eV): 6.55Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 101a 0.4446 4.8
85a -6.6546 102a 0.6100 1.19
86a -6.4955 103a 0.6422 3.23
88a -6.2220 104a 0.8000 1.71
88a -6.2220 107a 0.9855 2.72
88a -6.2220 108a 1.0108 6.17
89a -6.1324 105a 0.8543 1.87
89a -6.1324 107a 0.9855 3.98
89a -6.1324 108a 1.0108 11.04
89a -6.1324 109a 1.1011 8.03

196 singlet∆E (eV): 6.56Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -7.0262 98a 0.1187 1.89
83a -7.0262 99a 0.1716 1.16
85a -6.6546 103a 0.6422 4
86a -6.4955 108a 1.0108 1.32
87a -6.4103 105a 0.8543 1.42
88a -6.2220 102a 0.6100 1.17
88a -6.2220 107a 0.9855 12.99
88a -6.2220 108a 1.0108 3.88
89a -6.1324 107a 0.9855 2.52
89a -6.1324 108a 1.0108 1.5

197 singlet∆E (eV): 6.56Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4955 108a 1.0108 1.5
88a -6.2220 102a 0.6100 1.39
88a -6.2220 107a 0.9855 14.59
88a -6.2220 108a 1.0108 7.8
89a -6.1324 105a 0.8543 1.02
89a -6.1324 108a 1.0108 2.42
89a -6.1324 109a 1.1011 1.13
90a -6.0188 109a 1.1011 2.33
90a -6.0188 110a 1.1941 18.14
90a -6.0188 111a 1.2744 3.26

198 singlet∆E (eV): 6.57Osc. strength : 5.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -7.0152 98a 0.1187 1.69
85a -6.6546 102a 0.6100 1.22
85a -6.6546 103a 0.6422 6.85
86a -6.4955 104a 0.8000 3.13
86a -6.4955 106a 0.9008 1.21
87a -6.4103 102a 0.6100 3.04
88a -6.2220 106a 0.9008 1.97
88a -6.2220 108a 1.0108 2.18
89a -6.1324 108a 1.0108 8.51
89a -6.1324 109a 1.1011 1.03

199 singlet∆E (eV): 6.57Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 103a 0.6422 8.04
86a -6.4955 102a 0.6100 1.86
86a -6.4955 106a 0.9008 2.86
87a -6.4103 104a 0.8000 1.49
87a -6.4103 105a 0.8543 3.42
87a -6.4103 106a 0.9008 3.15
88a -6.2220 102a 0.6100 1.3
88a -6.2220 104a 0.8000 1.02
89a -6.1324 104a 0.8000 2.34
89a -6.1324 107a 0.9855 2.28

200 singlet∆E (eV): 6.59Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6546 102a 0.6100 1.48
85a -6.6546 106a 0.9008 3.95
86a -6.4955 102a 0.6100 1.88
86a -6.4955 106a 0.9008 2.91
87a -6.4103 104a 0.8000 1.64
87a -6.4103 105a 0.8543 7.65
87a -6.4103 106a 0.9008 2.16
88a -6.2220 102a 0.6100 1.19
88a -6.2220 105a 0.8543 1.39
88a -6.2220 108a 1.0108 4.39

Final results

Total Energy -1852.29467256 Eh
Final Single Point Energy -1852.21081374
CPCM Dielectric -0.91295165 Eh
Nuclear Repulsion 2401.73585331 Eh

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