GENERAL INFO

Title: /Principal_dataset/3m 3m-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328617
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H12N6O2S2
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 C15 1.748537
S2 C13 1.748034
N3 C16 1.369411
N3 H20 1.006790
N3 H21 1.017554
N4 H22 1.021186
N4 H23 1.006232
N4 C10 1.361074
O5 C19 1.285426
O6 C9 1.287682
C7 H24 1.098436
C7 C8 1.510452
C7 C18 1.517572
C7 C37 1.499516
C8 C9 1.417247
C8 C10 1.393990
C9 N11 1.358249
C10 N12 1.346513
N11 C13 1.338533
N12 C13 1.342570
N14 C16 1.343174
N14 C15 1.343972
C15 N17 1.337528
C16 C18 1.393492
N17 C19 1.359022
C18 C19 1.415402
C25 C26 1.386949
C25 H32 1.085570
C25 C27 1.398383
C26 H33 1.084654
C26 C30 1.387377
C27 C28 1.400335
C27 C31 1.461340
C28 H36 1.084220
C28 C29 1.383953
C29 H35 1.084745
C29 C30 1.390885
C30 H34 1.084102
C31 H38 1.087785
C31 C37 1.333556
C37 H39 1.087365

Solvation input

CPCM Dielectric -0.91377395Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1929.61294020 Eh
Nuclear Repulsion 2602.89058399 Eh
Electronic Energy -4532.50352420 Eh
One Electron Energy -7915.40259249 Eh
Two Electron Energy 3382.89906830 Eh
Potential Energy -3851.82877605 Eh
Kinetic Energy 1922.21583584 Eh
Virial Ratio 2.00384822

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.95048 -2.67669 3.27379
y 3.51212 -1.78584 1.72628
z 23.92798 -11.72043 12.20756
μ [Debye] 32.42384

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 -70.912974 0.00 0 0.0000
1 singlet -70.791075 3.32 26754 373.784 1.16E-02 -1.76E-01 4.82E-02 3.31E-01 3.78E-01
2 singlet -70.777798 3.68 29668 337.071 6.00E-02 1.64E-02 -1.55E-01 -8.01E-01 8.16E-01
3 singlet -70.773102 3.81 30698 325.754 2.69E-03 1.43E-02 4.56E-02 1.63E-01 1.70E-01
4 singlet -70.772548 3.82 30820 324.469 6.02E-03 -1.67E-02 -8.21E-02 -2.39E-01 2.53E-01
5 singlet -70.766562 3.98 32134 311.204 2.18E-02 3.63E-01 -1.93E-01 -2.33E-01 4.73E-01
6 singlet -70.764304 4.05 32629 306.477 6.49E-03 3.52E-02 -7.72E-02 -2.41E-01 2.56E-01
7 singlet -70.761083 4.13 33336 299.978 6.60E-02 -1.47E-01 1.77E-01 -7.74E-01 8.07E-01
8 singlet -70.758284 4.21 33950 294.551 3.92E-02 8.89E-02 5.97E-01 -1.25E-01 6.16E-01
9 singlet -70.757076 4.24 34216 292.267 3.57E-02 1.89E-01 5.24E-01 1.80E-01 5.86E-01
10 singlet -70.754847 4.30 34705 288.147 3.48E-02 -5.47E-01 5.49E-02 1.67E-01 5.75E-01
11 singlet -70.753776 4.33 34940 286.210 1.58E-02 3.00E-01 -8.38E-02 -2.28E-01 3.86E-01
12 singlet -70.752498 4.37 35220 283.930 5.73E-01 -2.23 2.20E-01 5.73E-01 2.31
13 singlet -70.752213 4.37 35283 283.426 6.18E-02 7.17E-01 -5.97E-02 -2.42E-01 7.59E-01
14 singlet -70.751519 4.39 35435 282.208 2.02E-02 -3.48E-01 1.49E-01 2.10E-01 4.33E-01
15 singlet -70.750214 4.43 35722 279.945 7.86E-03 -1.34E-01 2.22E-01 -7.16E-02 2.69E-01
16 singlet -70.749840 4.44 35804 279.305 1.51E-03 -3.47E-02 4.06E-02 1.05E-01 1.17E-01
17 singlet -70.747913 4.49 36227 276.043 8.03E-02 -8.63E-02 -1.35E-01 -8.39E-01 8.54E-01
18 singlet -70.747563 4.50 36303 275.459 3.58E-01 -3.16E-03 1.47E-01 1.79 1.80
19 singlet -70.746676 4.53 36498 273.990 2.69E-01 -5.62E-01 -4.04E-01 -1.39 1.55
20 singlet -70.746065 4.54 36632 272.986 2.57E-02 4.49E-02 2.15E-01 4.27E-01 4.81E-01
21 singlet -70.744684 4.58 36935 270.746 4.78E-02 1.93E-02 7.84E-02 6.47E-01 6.52E-01
22 singlet -70.744141 4.59 37054 269.876 7.09E-03 -1.38E-01 5.69E-02 2.01E-01 2.51E-01
23 singlet -70.742606 4.64 37391 267.445 4.11E-02 -1.23E-02 1.17E-01 5.90E-01 6.01E-01
24 singlet -70.741448 4.67 37646 265.638 5.40E-03 -8.48E-02 9.78E-02 -1.74E-01 2.17E-01
25 singlet -70.740522 4.69 37849 264.213 2.58E-02 1.61E-01 2.35E-01 3.78E-01 4.73E-01
26 singlet -70.740153 4.70 37930 263.649 4.88E-03 -7.38E-02 7.66E-02 -1.76E-01 2.05E-01
27 singlet -70.740084 4.70 37945 263.542 2.83E-02 -7.04E-02 3.02E-01 -3.86E-01 4.95E-01
28 singlet -70.739374 4.72 38101 262.465 4.97E-02 -9.65E-02 -6.43E-01 7.80E-02 6.55E-01
29 singlet -70.738401 4.75 38314 261.003 4.04E-02 -2.12E-01 -5.49E-01 1.38E-02 5.89E-01
30 singlet -70.736715 4.80 38684 258.506 1.34E-02 2.25E-01 1.11E-01 2.25E-01 3.38E-01
31 singlet -70.736350 4.81 38764 257.972 2.67E-02 -2.65E-01 -1.40E-01 -3.70E-01 4.77E-01
32 singlet -70.735180 4.84 39021 256.273 1.20E-02 1.49E-01 1.37E-01 -2.46E-01 3.18E-01
33 singlet -70.734664 4.85 39134 255.532 1.42E-01 -1.31E-01 5.54E-01 9.33E-01 1.09
34 singlet -70.734148 4.87 39248 254.794 8.25E-04 2.68E-02 5.61E-02 -5.53E-02 8.32E-02
35 singlet -70.734054 4.87 39268 254.661 3.61E-02 1.13E-01 -8.26E-02 -5.32E-01 5.50E-01
36 singlet -70.733484 4.88 39393 253.852 3.25E-03 -2.14E-02 -1.75E-02 -1.62E-01 1.64E-01
37 singlet -70.732828 4.90 39537 252.927 1.00E-02 2.78E-01 -6.28E-02 4.82E-02 2.89E-01
38 singlet -70.732658 4.91 39575 252.689 9.20E-04 -4.04E-03 7.94E-02 3.64E-02 8.75E-02
39 singlet -70.732244 4.92 39666 252.110 7.14E-03 2.43E-01 -5.00E-03 4.15E-03 2.43E-01
40 singlet -70.732075 4.92 39703 251.876 1.22E-03 4.79E-02 -3.15E-02 -8.26E-02 1.00E-01
41 singlet -70.731536 4.94 39821 251.127 9.03E-04 -4.86E-02 4.10E-02 5.84E-02 8.64E-02
42 singlet -70.730390 4.97 40072 249.551 4.53E-03 2.84E-02 1.86E-01 -3.86E-02 1.92E-01
43 singlet -70.729193 5.00 40335 247.926 2.85E-02 3.34E-01 -1.94E-01 -2.88E-01 4.82E-01
44 singlet -70.728806 5.01 40420 247.404 9.63E-03 -1.82E-01 1.43E-02 2.12E-01 2.80E-01
45 singlet -70.727949 5.03 40608 246.258 1.54E-02 -2.34E-01 -6.62E-02 2.55E-01 3.53E-01
46 singlet -70.726814 5.07 40857 244.756 5.38E-02 6.53E-01 -5.98E-02 5.52E-02 6.58E-01
47 singlet -70.726324 5.08 40965 244.115 2.06E-02 3.87E-01 9.23E-03 1.26E-01 4.07E-01
48 singlet -70.725536 5.10 41138 243.089 3.53E-03 7.62E-02 -1.13E-01 -9.73E-02 1.68E-01
49 singlet -70.724859 5.12 41286 242.214 1.12E-03 7.57E-02 -1.05E-02 5.62E-02 9.48E-02
50 singlet -70.723852 5.15 41507 240.924 3.96E-03 -4.04E-02 -1.05E-01 -1.37E-01 1.77E-01
51 singlet -70.723528 5.16 41578 240.512 4.29E-02 -4.43E-02 1.58E-01 5.59E-01 5.82E-01
52 singlet -70.723040 5.17 41686 239.894 5.88E-03 6.11E-02 5.10E-02 -2.00E-01 2.15E-01
53 singlet -70.722905 5.17 41715 239.723 7.21E-03 -9.36E-02 -9.94E-02 1.95E-01 2.38E-01
54 singlet -70.722270 5.19 41855 238.924 3.12E-02 4.44E-01 -1.00E-01 1.95E-01 4.96E-01
55 singlet -70.721980 5.20 41918 238.563 3.22E-03 -8.28E-02 7.99E-02 1.10E-01 1.59E-01
56 singlet -70.721844 5.20 41948 238.392 5.38E-03 1.55E-01 7.22E-02 -1.13E-01 2.05E-01
57 singlet -70.721674 5.21 41985 238.181 6.02E-03 -7.08E-02 -1.63E-01 1.24E-01 2.17E-01
58 singlet -70.721414 5.21 42042 237.858 1.03E-03 2.76E-02 -4.57E-02 7.23E-02 8.99E-02
59 singlet -70.720505 5.24 42242 236.734 4.34E-02 2.69E-01 -8.05E-02 5.09E-01 5.81E-01
60 singlet -70.719772 5.26 42403 235.836 3.97E-02 5.30E-01 -1.31E-01 -9.90E-02 5.55E-01
61 singlet -70.719535 5.26 42455 235.547 3.50E-03 -1.60E-01 3.74E-02 1.40E-02 1.64E-01
62 singlet -70.719404 5.27 42484 235.387 2.98E-04 -3.13E-02 1.86E-02 -3.13E-02 4.80E-02
63 singlet -70.718969 5.28 42579 234.860 1.17E-02 1.38E-01 1.19E-01 2.39E-01 3.01E-01
64 singlet -70.718463 5.29 42690 234.249 4.05E-04 3.90E-02 -1.49E-02 -3.71E-02 5.59E-02
65 singlet -70.717876 5.31 42819 233.544 7.08E-04 -3.34E-03 1.91E-02 7.11E-02 7.38E-02
66 singlet -70.717760 5.31 42844 233.405 1.65E-02 -3.17E-01 -1.42E-01 -7.93E-02 3.57E-01
67 singlet -70.717072 5.33 42995 232.585 3.53E-04 3.33E-03 4.55E-02 -2.48E-02 5.20E-02
68 singlet -70.716633 5.34 43092 232.065 3.50E-03 1.41E-01 7.34E-02 3.64E-02 1.63E-01
69 singlet -70.715981 5.36 43235 231.297 1.43E-04 -4.89E-03 -3.03E-02 1.21E-02 3.30E-02
70 singlet -70.715513 5.37 43338 230.749 7.05E-03 1.55E-01 -1.68E-01 -3.32E-02 2.31E-01
71 singlet -70.714994 5.39 43451 230.145 2.48E-03 1.26E-01 5.32E-02 -5.10E-03 1.37E-01
72 singlet -70.714565 5.40 43546 229.647 1.77E-02 -1.32E-01 -6.56E-02 3.34E-01 3.66E-01
73 singlet -70.714464 5.40 43568 229.529 1.90E-02 1.32E-01 -3.53E-01 3.39E-02 3.79E-01
74 singlet -70.714432 5.40 43575 229.492 1.07E-04 -4.55E-03 -1.70E-02 2.23E-02 2.84E-02
75 singlet -70.714298 5.41 43604 229.338 5.07E-03 1.57E-01 6.50E-02 -9.63E-02 1.95E-01
76 singlet -70.713599 5.43 43758 228.534 1.01E-02 2.05E-01 1.04E-01 1.52E-01 2.76E-01
77 singlet -70.711735 5.48 44167 226.417 4.86E-03 -1.55E-03 2.88E-02 1.88E-01 1.90E-01
78 singlet -70.711498 5.48 44219 226.151 2.26E-02 -2.48E-01 -2.16E-01 -2.44E-01 4.10E-01
79 singlet -70.711383 5.49 44244 226.021 9.33E-03 -2.55E-01 -4.30E-03 6.25E-02 2.63E-01
80 singlet -70.711045 5.49 44318 225.643 2.54E-02 3.81E-02 2.22E-01 3.71E-01 4.34E-01
81 singlet -70.710653 5.51 44404 225.206 1.94E-02 3.45E-01 -2.62E-02 -1.54E-01 3.79E-01
82 singlet -70.710444 5.51 44450 224.974 1.18E-02 2.62E-01 1.36E-01 1.70E-03 2.95E-01
83 singlet -70.709935 5.52 44562 224.410 5.31E-03 5.42E-03 -1.87E-01 -6.24E-02 1.98E-01
84 singlet -70.709714 5.53 44610 224.165 2.08E-02 5.68E-02 3.77E-01 -8.89E-02 3.91E-01
85 singlet -70.709469 5.54 44664 223.895 3.20E-03 1.22E-01 9.23E-02 3.58E-03 1.53E-01
86 singlet -70.708982 5.55 44771 223.362 3.77E-03 -5.44E-02 -5.29E-02 -1.48E-01 1.66E-01
87 singlet -70.708632 5.56 44848 222.979 2.33E-03 7.62E-03 4.36E-02 1.23E-01 1.30E-01
88 singlet -70.708364 5.57 44907 222.687 4.32E-04 3.76E-02 -3.46E-02 2.34E-02 5.63E-02
89 singlet -70.708018 5.58 44983 222.311 1.54E-03 -5.22E-02 6.32E-02 -6.76E-02 1.06E-01
90 singlet -70.707684 5.59 45056 221.949 1.05E-04 5.45E-03 -2.55E-02 -9.22E-03 2.77E-02
91 singlet -70.707153 5.60 45172 221.377 1.60E-03 -1.28E-02 -3.21E-02 -1.02E-01 1.08E-01
92 singlet -70.707080 5.60 45188 221.298 5.22E-03 1.91E-01 -1.07E-02 3.41E-02 1.95E-01
93 singlet -70.706459 5.62 45325 220.633 9.44E-03 -2.51E-01 4.17E-03 7.44E-02 2.61E-01
94 singlet -70.706121 5.63 45399 220.272 2.31E-02 3.95E-01 1.05E-01 -1.89E-02 4.09E-01
95 singlet -70.705763 5.64 45477 219.892 5.02E-03 -6.32E-02 -1.24E-01 -1.29E-01 1.90E-01
96 singlet -70.705647 5.64 45503 219.768 3.27E-03 -2.48E-02 3.23E-02 1.48E-01 1.53E-01
97 singlet -70.705265 5.65 45587 219.364 1.83E-02 -3.26E-01 -1.53E-01 -5.13E-02 3.63E-01
98 singlet -70.704776 5.67 45694 218.849 2.52E-03 -1.63E-02 -1.73E-02 -1.32E-01 1.34E-01
99 singlet -70.704573 5.67 45739 218.636 3.14E-03 -1.17E-01 -9.41E-02 -4.23E-03 1.50E-01
100 singlet -70.704246 5.68 45810 218.293 4.07E-03 -9.01E-02 -1.39E-01 4.01E-02 1.71E-01
101 singlet -70.703961 5.69 45873 217.996 1.37E-03 -8.57E-02 -3.81E-02 3.24E-02 9.92E-02
102 singlet -70.703928 5.69 45880 217.962 1.10E-02 -1.40E-01 5.99E-02 2.36E-01 2.81E-01
103 singlet -70.703517 5.70 45970 217.534 1.97E-02 3.13E-01 1.81E-01 -1.02E-01 3.76E-01
104 singlet -70.703164 5.71 46048 217.168 2.25E-02 3.35E-01 1.84E-01 -1.19E-01 4.01E-01
105 singlet -70.703081 5.71 46066 217.082 5.46E-02 -1.61E-01 5.12E-01 3.18E-01 6.24E-01
106 singlet -70.702422 5.73 46211 216.403 9.22E-03 -5.40E-02 2.30E-01 -9.77E-02 2.56E-01
107 singlet -70.702137 5.74 46273 216.110 4.40E-03 -1.55E-01 -3.21E-02 7.85E-02 1.77E-01
108 singlet -70.701709 5.75 46367 215.672 3.65E-02 3.51E-02 3.51E-01 3.66E-01 5.09E-01
109 singlet -70.700823 5.77 46562 214.772 2.13E-02 -1.77E-01 3.11E-01 1.49E-01 3.88E-01
110 singlet -70.700732 5.78 46582 214.679 7.37E-03 -1.36E-02 -1.70E-01 -1.50E-01 2.28E-01
111 singlet -70.700000 5.80 46742 213.941 2.20E-02 1.64E-01 2.96E-01 2.00E-01 3.94E-01
112 singlet -70.699770 5.80 46793 213.711 1.12E-02 -1.52E-01 -1.72E-01 -1.62E-01 2.81E-01
113 singlet -70.699352 5.81 46885 213.292 5.67E-03 1.36E-01 1.44E-01 -1.17E-02 1.99E-01
114 singlet -70.699075 5.82 46945 213.016 6.94E-03 4.28E-02 9.90E-02 -1.92E-01 2.20E-01
115 singlet -70.698936 5.82 46976 212.878 2.23E-02 2.63E-01 1.20E-01 2.69E-01 3.96E-01
116 singlet -70.698734 5.83 47020 212.677 2.31E-02 3.29E-01 1.83E-01 1.39E-01 4.02E-01
117 singlet -70.698610 5.83 47047 212.554 1.25E-02 2.42E-02 -3.26E-02 2.93E-01 2.96E-01
118 singlet -70.698263 5.84 47123 212.211 3.45E-03 -4.56E-02 1.42E-01 -4.16E-02 1.55E-01
119 singlet -70.698150 5.85 47148 212.099 6.30E-03 1.87E-01 9.06E-02 2.78E-02 2.09E-01
120 singlet -70.697782 5.86 47229 211.736 7.98E-03 -1.04E-01 2.14E-02 -2.10E-01 2.35E-01
121 singlet -70.697464 5.86 47299 211.424 1.33E-02 -1.67E-01 7.32E-02 2.44E-01 3.05E-01
122 singlet -70.697360 5.87 47322 211.322 6.94E-03 -1.60E-01 1.31E-01 7.12E-02 2.19E-01
123 singlet -70.697185 5.87 47360 211.150 1.57E-02 -1.54E-01 2.17E-01 1.95E-01 3.31E-01
124 singlet -70.697059 5.88 47388 211.027 2.22E-02 -2.63E-02 3.34E-01 -2.04E-01 3.93E-01
125 singlet -70.696713 5.88 47464 210.689 2.16E-03 -1.51E-02 -5.09E-02 -1.10E-01 1.22E-01
126 singlet -70.696461 5.89 47519 210.445 4.61E-02 4.18E-01 3.67E-02 -3.78E-01 5.65E-01
127 singlet -70.696055 5.90 47608 210.050 7.83E-02 -6.44E-01 9.94E-02 3.41E-01 7.36E-01
128 singlet -70.695747 5.91 47676 209.753 4.51E-03 2.57E-02 -1.64E-01 5.86E-02 1.76E-01
129 singlet -70.695641 5.91 47699 209.651 2.28E-02 -3.04E-01 -2.12E-01 1.39E-01 3.97E-01
130 singlet -70.695428 5.92 47746 209.445 2.04E-03 6.60E-02 7.73E-02 6.12E-02 1.18E-01
131 singlet -70.695224 5.93 47790 209.249 1.87E-02 -3.56E-01 -2.37E-02 -3.16E-02 3.59E-01
132 singlet -70.695011 5.93 47837 209.044 9.06E-03 -6.70E-02 2.35E-01 -4.97E-02 2.49E-01
133 singlet -70.694483 5.95 47953 208.539 1.53E-02 3.22E-01 -8.86E-03 3.76E-02 3.24E-01
134 singlet -70.694205 5.95 48014 208.274 1.43E-02 6.35E-02 -3.26E-03 3.07E-01 3.13E-01
135 singlet -70.693921 5.96 48076 208.005 6.39E-03 -1.86E-01 8.73E-02 -3.57E-02 2.09E-01
136 singlet -70.693723 5.97 48120 207.816 8.99E-03 -2.42E-01 -5.02E-02 1.53E-02 2.48E-01
137 singlet -70.693390 5.98 48193 207.501 6.50E-03 -1.22E-01 5.76E-02 1.61E-01 2.10E-01
138 singlet -70.692976 5.99 48284 207.111 2.70E-02 -4.13E-01 9.86E-02 6.09E-02 4.29E-01
139 singlet -70.692662 5.99 48353 206.816 5.96E-03 -1.48E-01 -1.27E-01 -4.91E-02 2.01E-01
140 singlet -70.692350 6.00 48421 206.523 4.29E-02 5.16E-01 8.86E-02 -1.30E-01 5.40E-01
141 singlet -70.692095 6.01 48477 206.284 2.33E-03 7.53E-02 9.71E-02 -2.72E-02 1.25E-01
142 singlet -70.691733 6.02 48557 205.947 3.32E-02 -3.99E-01 5.13E-02 2.50E-01 4.74E-01
143 singlet -70.691578 6.02 48591 205.803 2.79E-02 1.83E-01 3.76E-01 -1.16E-01 4.35E-01
144 singlet -70.691439 6.03 48621 205.674 6.28E-04 6.93E-03 -1.01E-02 6.40E-02 6.51E-02
145 singlet -70.690918 6.04 48735 205.192 2.51E-02 -1.42E-01 1.47E-01 -3.57E-01 4.12E-01
146 singlet -70.690593 6.05 48807 204.892 1.92E-02 -2.66E-01 2.09E-01 1.22E-01 3.60E-01
147 singlet -70.690454 6.06 48837 204.763 1.10E-02 1.94E-01 -8.37E-02 -1.71E-01 2.72E-01
148 singlet -70.690259 6.06 48880 204.584 3.02E-02 2.36E-01 -4.77E-02 -3.81E-01 4.51E-01
149 singlet -70.689876 6.07 48964 204.233 2.32E-02 2.73E-01 -1.39E-01 2.49E-01 3.95E-01
150 singlet -70.689377 6.08 49074 203.777 1.01E-02 2.60E-01 -2.01E-02 2.00E-02 2.61E-01
151 singlet -70.689268 6.09 49098 203.678 4.06E-02 -5.20E-01 1.69E-02 -3.58E-02 5.21E-01
152 singlet -70.688848 6.10 49190 203.296 4.48E-02 2.01E-01 -1.41E-01 -4.89E-01 5.48E-01
153 singlet -70.688476 6.11 49271 202.959 1.15E-01 3.73E-01 7.69E-01 -1.92E-01 8.76E-01
154 singlet -70.688266 6.11 49318 202.769 1.90E-02 -1.59E-01 -3.25E-02 3.17E-01 3.56E-01
155 singlet -70.687792 6.13 49422 202.343 5.16E-02 4.59E-01 3.62E-01 4.30E-02 5.86E-01
156 singlet -70.687426 6.14 49502 202.015 6.13E-03 -1.07E-01 -1.44E-01 -9.14E-02 2.02E-01
157 singlet -70.686989 6.15 49598 201.624 1.08E-02 1.18E-01 2.14E-01 -1.10E-01 2.68E-01
158 singlet -70.686788 6.15 49642 201.445 5.59E-03 -1.06E-01 -1.37E-01 -8.29E-02 1.92E-01
159 singlet -70.686511 6.16 49703 201.198 9.51E-03 -2.76E-02 -2.37E-01 -7.58E-02 2.51E-01
160 singlet -70.686356 6.17 49737 201.061 2.55E-02 7.58E-02 -1.31E-02 4.03E-01 4.10E-01
161 singlet -70.685997 6.18 49816 200.743 1.93E-02 -1.29E-01 -3.32E-01 -2.15E-02 3.57E-01
162 singlet -70.685838 6.18 49850 200.602 5.59E-03 7.51E-03 7.27E-02 -1.77E-01 1.92E-01
163 singlet -70.685573 6.19 49909 200.369 8.68E-04 -6.20E-02 4.23E-02 -8.71E-03 7.56E-02
164 singlet -70.685462 6.19 49933 200.270 1.10E-02 -2.45E-02 -2.65E-01 -4.29E-02 2.69E-01
165 singlet -70.685041 6.20 50025 199.901 2.69E-02 -1.10E-01 -3.10E-01 -2.62E-01 4.21E-01
166 singlet -70.684697 6.21 50101 199.599 1.56E-02 -2.83E-01 -1.49E-01 -1.59E-02 3.21E-01
167 singlet -70.684555 6.22 50132 199.475 8.18E-03 2.39E-02 2.26E-01 4.59E-02 2.31E-01
168 singlet -70.684281 6.22 50192 199.237 5.92E-03 1.82E-01 -6.60E-02 -3.30E-02 1.97E-01
169 singlet -70.683928 6.23 50270 198.930 1.40E-02 1.58E-01 5.74E-02 2.52E-01 3.03E-01
170 singlet -70.683647 6.24 50331 198.685 1.72E-02 2.45E-02 -2.74E-01 -1.91E-01 3.36E-01
171 singlet -70.683603 6.24 50341 198.647 1.04E-02 -1.58E-01 -2.03E-01 -3.96E-02 2.60E-01
172 singlet -70.683405 6.25 50384 198.476 5.97E-04 -3.24E-02 5.18E-02 1.26E-02 6.24E-02
173 singlet -70.683159 6.25 50438 198.263 1.94E-02 -1.18E-01 1.57E-01 2.96E-01 3.55E-01
174 singlet -70.682922 6.26 50490 198.059 2.58E-02 -2.91E-01 -1.12E-01 2.66E-01 4.10E-01
175 singlet -70.682684 6.27 50543 197.854 3.12E-02 -2.53E-01 3.47E-01 -1.35E-01 4.51E-01
176 singlet -70.682462 6.27 50591 197.664 1.10E-02 -8.96E-02 1.74E-01 -1.82E-01 2.67E-01
177 singlet -70.682319 6.28 50623 197.541 7.49E-02 4.65E-01 -2.16E-01 -4.73E-01 6.98E-01
178 singlet -70.682126 6.28 50665 197.377 3.44E-02 4.92E-02 -3.27E-01 -3.37E-01 4.72E-01
179 singlet -70.681956 6.29 50702 197.231 2.47E-02 2.65E-01 -1.76E-02 -2.99E-01 4.00E-01
180 singlet -70.681779 6.29 50741 197.080 1.78E-02 -2.37E-01 -2.43E-01 -3.55E-03 3.40E-01
181 singlet -70.681641 6.29 50772 196.963 1.67E-02 2.51E-01 -1.70E-01 -1.26E-01 3.29E-01
182 singlet -70.681434 6.30 50817 196.786 2.63E-02 6.30E-04 2.71E-01 3.12E-01 4.13E-01
183 singlet -70.681383 6.30 50828 196.743 2.74E-02 -2.40E-01 3.46E-01 1.29E-02 4.21E-01
184 singlet -70.681260 6.31 50855 196.639 1.64E-03 2.09E-02 5.08E-02 8.72E-02 1.03E-01
185 singlet -70.681043 6.31 50903 196.455 1.06E-02 7.70E-02 2.43E-01 6.11E-02 2.62E-01
186 singlet -70.680820 6.32 50952 196.267 2.90E-03 5.07E-02 -2.34E-02 1.25E-01 1.36E-01
187 singlet -70.680562 6.32 51008 196.048 4.22E-03 8.40E-02 -5.28E-02 -1.31E-01 1.65E-01
188 singlet -70.680147 6.34 51099 195.699 3.46E-02 1.10E-01 4.59E-01 3.53E-03 4.72E-01
189 singlet -70.679769 6.35 51182 195.381 3.30E-02 3.62E-02 -4.57E-01 -4.78E-02 4.61E-01
190 singlet -70.679410 6.36 51261 195.081 2.03E-02 3.45E-01 7.59E-03 1.06E-01 3.61E-01
191 singlet -70.679153 6.36 51318 194.867 6.01E-03 6.64E-02 1.03E-01 1.52E-01 1.96E-01
192 singlet -70.678711 6.37 51415 194.499 6.29E-02 -1.92E-01 -5.74E-01 -1.90E-01 6.35E-01
193 singlet -70.678299 6.39 51505 194.157 9.82E-02 -1.26E-01 6.32E-01 4.59E-01 7.92E-01
194 singlet -70.678202 6.39 51526 194.077 6.39E-02 8.21E-02 -6.18E-01 -1.40E-01 6.39E-01
195 singlet -70.677879 6.40 51597 193.811 1.67E-02 1.43E-01 1.93E-01 -2.20E-01 3.26E-01
196 singlet -70.677546 6.41 51670 193.537 4.02E-02 7.70E-02 -4.87E-01 -1.12E-01 5.06E-01
197 singlet -70.677361 6.41 51711 193.385 1.73E-03 9.09E-02 4.50E-02 2.71E-02 1.05E-01
198 singlet -70.677317 6.41 51721 193.349 1.44E-02 -1.36E-01 -2.56E-01 -8.77E-02 3.03E-01
199 singlet -70.677056 6.42 51778 193.134 2.17E-02 6.95E-02 2.28E-01 2.84E-01 3.71E-01
200 singlet -70.676671 6.43 51862 192.820 5.93E-03 -1.10E-01 5.28E-02 1.50E-01 1.94E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.32Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6775 104a -0.6564 1.83
103a -4.6076 104a -0.6564 97.14

2 singlet∆E (eV): 3.68Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9612 104a -0.6564 2
100a -4.9390 104a -0.6564 6.1
102a -4.9131 104a -0.6564 90.43

3 singlet∆E (eV): 3.81Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9289 104a -0.6564 99.4

4 singlet∆E (eV): 3.82Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 104a -0.6564 91.29
102a -4.9131 104a -0.6564 6.17

5 singlet∆E (eV): 3.98Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9131 108a 0.4047 6.17
103a -4.6076 105a -0.0684 2.42
103a -4.6076 106a 0.1294 73.9
103a -4.6076 107a 0.3475 11.29

6 singlet∆E (eV): 4.05Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -4.6076 105a -0.0684 95.88
103a -4.6076 106a 0.1294 1.91

7 singlet∆E (eV): 4.13Osc. strength : 6.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 106a 0.1294 3.65
102a -4.9131 106a 0.1294 27.49
102a -4.9131 107a 0.3475 6.18
103a -4.6076 107a 0.3475 7.81
103a -4.6076 108a 0.4047 42.71
103a -4.6076 109a 0.5975 2.43
103a -4.6076 111a 0.7277 1.39

8 singlet∆E (eV): 4.21Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 106a 0.1294 1.55
100a -4.9390 108a 0.4047 1.08
101a -4.9289 106a 0.1294 48.51
101a -4.9289 107a 0.3475 2.7
101a -4.9289 108a 0.4047 31.48
101a -4.9289 111a 0.7277 1.76
101a -4.9289 112a 0.7961 4.52
101a -4.9289 113a 0.8617 1.19
102a -4.9131 106a 0.1294 2.2

9 singlet∆E (eV): 4.24Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 106a 0.1294 30.92
100a -4.9390 107a 0.3475 22.13
100a -4.9390 108a 0.4047 14.01
100a -4.9390 109a 0.5975 7.32
100a -4.9390 111a 0.7277 2.55
100a -4.9390 114a 0.8854 2.23
101a -4.9289 106a 0.1294 2.16
101a -4.9289 107a 0.3475 1.4
102a -4.9131 106a 0.1294 4.37
102a -4.9131 107a 0.3475 2.68

10 singlet∆E (eV): 4.30Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 109a 0.5975 1.2
100a -4.9390 113a 0.8617 1.05
101a -4.9289 108a 0.4047 1.77
101a -4.9289 109a 0.5975 36.75
101a -4.9289 110a 0.6280 19.52
101a -4.9289 113a 0.8617 10
101a -4.9289 114a 0.8854 9.99
101a -4.9289 115a 1.0093 5.73
103a -4.6076 109a 0.5975 4.46
103a -4.6076 110a 0.6280 1.53

11 singlet∆E (eV): 4.33Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 104a -0.6564 1.51
100a -4.9390 108a 0.4047 1.62
100a -4.9390 109a 0.5975 18.86
100a -4.9390 110a 0.6280 28.87
100a -4.9390 111a 0.7277 4.01
100a -4.9390 113a 0.8617 16.68
100a -4.9390 114a 0.8854 2.38
100a -4.9390 115a 1.0093 6.92
101a -4.9289 113a 0.8617 1.75
102a -4.9131 109a 0.5975 2.43

12 singlet∆E (eV): 4.37Osc. strength : 5.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6775 104a -0.6564 3.61
101a -4.9289 109a 0.5975 2.13
101a -4.9289 110a 0.6280 2.57
102a -4.9131 105a -0.0684 12.16
102a -4.9131 113a 0.8617 3.03
102a -4.9131 114a 0.8854 1.56
102a -4.9131 115a 1.0093 1.69
103a -4.6076 108a 0.4047 2.02
103a -4.6076 109a 0.5975 38.08
103a -4.6076 110a 0.6280 22.65

13 singlet∆E (eV): 4.37Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 105a -0.0684 1.42
100a -4.9390 105a -0.0684 3.17
102a -4.9131 105a -0.0684 79.51
103a -4.6076 108a 0.4047 1.04
103a -4.6076 109a 0.5975 4.88
103a -4.6076 110a 0.6280 3.9

14 singlet∆E (eV): 4.39Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 104a -0.6564 1.7
99a -5.6775 104a -0.6564 87.04
103a -4.6076 104a -0.6564 1.89
103a -4.6076 109a 0.5975 3.49

15 singlet∆E (eV): 4.43Osc. strength : 7.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6775 104a -0.6564 2.84
99a -5.6775 106a 0.1294 1.81
102a -4.9131 106a 0.1294 1.5
102a -4.9131 108a 0.4047 5.53
102a -4.9131 109a 0.5975 1.66
102a -4.9131 111a 0.7277 2.07
103a -4.6076 106a 0.1294 17.32
103a -4.6076 107a 0.3475 42.89
103a -4.6076 108a 0.4047 4.06
103a -4.6076 109a 0.5975 1.26

16 singlet∆E (eV): 4.44Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 105a -0.0684 2.15
101a -4.9289 105a -0.0684 96.28

17 singlet∆E (eV): 4.49Osc. strength : 8.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 104a -0.6564 7.64
98a -5.8184 105a -0.0684 1.11
100a -4.9390 105a -0.0684 79.48
101a -4.9289 105a -0.0684 1.48
102a -4.9131 105a -0.0684 1.55
103a -4.6076 110a 0.6280 1.41

18 singlet∆E (eV): 4.50Osc. strength : 3.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 104a -0.6564 19.24
100a -4.9390 105a -0.0684 11.48
102a -4.9131 105a -0.0684 1.09
102a -4.9131 107a 0.3475 1.99
102a -4.9131 108a 0.4047 3.16
102a -4.9131 109a 0.5975 1.29
102a -4.9131 110a 0.6280 3.19
103a -4.6076 107a 0.3475 10.22
103a -4.6076 109a 0.5975 6.63
103a -4.6076 110a 0.6280 23.82

19 singlet∆E (eV): 4.53Osc. strength : 2.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 104a -0.6564 32.65
100a -4.9390 105a -0.0684 1.22
100a -4.9390 106a 0.1294 1.5
102a -4.9131 106a 0.1294 8.39
102a -4.9131 107a 0.3475 2.4
102a -4.9131 108a 0.4047 1.5
102a -4.9131 109a 0.5975 2.82
103a -4.6076 107a 0.3475 6.78
103a -4.6076 108a 0.4047 8.5
103a -4.6076 110a 0.6280 11.79

20 singlet∆E (eV): 4.54Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 104a -0.6564 5.41
100a -4.9390 106a 0.1294 3.87
102a -4.9131 106a 0.1294 35.47
102a -4.9131 108a 0.4047 1.93
102a -4.9131 109a 0.5975 2.47
102a -4.9131 114a 0.8854 1.28
103a -4.6076 107a 0.3475 2.44
103a -4.6076 108a 0.4047 26.63
103a -4.6076 109a 0.5975 8.8
103a -4.6076 110a 0.6280 1.95

21 singlet∆E (eV): 4.58Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9612 104a -0.6564 91.19
102a -4.9131 104a -0.6564 1.7

22 singlet∆E (eV): 4.59Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 104a -0.6564 2.07
99a -5.6775 106a 0.1294 1.26
100a -4.9390 108a 0.4047 2.21
102a -4.9131 107a 0.3475 3.25
102a -4.9131 108a 0.4047 15.49
103a -4.6076 107a 0.3475 4.44
103a -4.6076 108a 0.4047 1.8
103a -4.6076 109a 0.5975 14.4
103a -4.6076 110a 0.6280 18.08
103a -4.6076 111a 0.7277 2.6

23 singlet∆E (eV): 4.64Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6775 108a 0.4047 1.07
102a -4.9131 106a 0.1294 5.11
102a -4.9131 107a 0.3475 5.18
102a -4.9131 108a 0.4047 4.96
102a -4.9131 110a 0.6280 1.98
102a -4.9131 112a 0.7961 7.74
102a -4.9131 113a 0.8617 1.53
103a -4.6076 108a 0.4047 2.03
103a -4.6076 111a 0.7277 28.75
103a -4.6076 112a 0.7961 2.16

24 singlet∆E (eV): 4.67Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 104a -0.6564 1.09
96a -6.0208 104a -0.6564 2.04
97a -5.9612 104a -0.6564 1.21
98a -5.8184 104a -0.6564 12.07
98a -5.8184 105a -0.0684 3.43
100a -4.9390 106a 0.1294 3.75
102a -4.9131 107a 0.3475 3.14
102a -4.9131 109a 0.5975 4.8
102a -4.9131 110a 0.6280 2.21
102a -4.9131 114a 0.8854 1.31

25 singlet∆E (eV): 4.69Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 104a -0.6564 3.07
98a -5.8184 104a -0.6564 1.18
100a -4.9390 106a 0.1294 27.66
100a -4.9390 107a 0.3475 2.21
100a -4.9390 108a 0.4047 3.92
100a -4.9390 109a 0.5975 9.29
100a -4.9390 111a 0.7277 4.06
100a -4.9390 113a 0.8617 2.02
100a -4.9390 114a 0.8854 4.49
100a -4.9390 117a 1.0934 2.14

26 singlet∆E (eV): 4.70Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 104a -0.6564 26.71
100a -4.9390 106a 0.1294 12.56
100a -4.9390 109a 0.5975 1.24
100a -4.9390 114a 0.8854 2.63
101a -4.9289 106a 0.1294 8.68
101a -4.9289 108a 0.4047 8.56
101a -4.9289 109a 0.5975 1.05
101a -4.9289 111a 0.7277 1.71
101a -4.9289 112a 0.7961 5.1
101a -4.9289 113a 0.8617 1.24

27 singlet∆E (eV): 4.70Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 104a -0.6564 37.5
100a -4.9390 106a 0.1294 1.66
101a -4.9289 106a 0.1294 17.23
101a -4.9289 108a 0.4047 11.23
101a -4.9289 111a 0.7277 1.91
101a -4.9289 112a 0.7961 7.62
101a -4.9289 113a 0.8617 2.17
101a -4.9289 116a 1.0347 1.06
102a -4.9131 109a 0.5975 1.49
103a -4.6076 111a 0.7277 2.52

28 singlet∆E (eV): 4.72Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 104a -0.6564 1.79
95a -6.1339 104a -0.6564 1.7
96a -6.0208 104a -0.6564 19.59
98a -5.8184 105a -0.0684 7.15
100a -4.9390 108a 0.4047 1.43
101a -4.9289 106a 0.1294 1.27
102a -4.9131 109a 0.5975 10.98
102a -4.9131 110a 0.6280 3.39
102a -4.9131 113a 0.8617 1.35
102a -4.9131 115a 1.0093 2.25

29 singlet∆E (eV): 4.75Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9131 108a 0.4047 6.13
102a -4.9131 109a 0.5975 4.53
102a -4.9131 114a 0.8854 2.14
102a -4.9131 115a 1.0093 2.49
102a -4.9131 116a 1.0347 1.77
102a -4.9131 117a 1.0934 1.14
102a -4.9131 119a 1.3116 1.06
103a -4.6076 106a 0.1294 1.29
103a -4.6076 107a 0.3475 2.62
103a -4.6076 110a 0.6280 1.36

30 singlet∆E (eV): 4.80Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -4.9289 107a 0.3475 32.79
101a -4.9289 108a 0.4047 3.29
101a -4.9289 112a 0.7961 2.69
101a -4.9289 114a 0.8854 3.06
101a -4.9289 116a 1.0347 2.18
102a -4.9131 106a 0.1294 1.35
102a -4.9131 107a 0.3475 22.91
102a -4.9131 108a 0.4047 2.67
102a -4.9131 110a 0.6280 4.51
103a -4.6076 111a 0.7277 1.05

31 singlet∆E (eV): 4.81Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 105a -0.0684 2.63
100a -4.9390 107a 0.3475 5.93
100a -4.9390 108a 0.4047 1.06
101a -4.9289 107a 0.3475 33.34
101a -4.9289 108a 0.4047 4.16
101a -4.9289 112a 0.7961 1.67
101a -4.9289 114a 0.8854 4.41
101a -4.9289 116a 1.0347 1.49
102a -4.9131 106a 0.1294 1.39
102a -4.9131 107a 0.3475 12.4

32 singlet∆E (eV): 4.84Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -4.9131 107a 0.3475 4.2
102a -4.9131 108a 0.4047 10.15
102a -4.9131 110a 0.6280 6.65
102a -4.9131 111a 0.7277 2.93
102a -4.9131 112a 0.7961 1.23
102a -4.9131 113a 0.8617 1.01
102a -4.9131 114a 0.8854 2.46
102a -4.9131 116a 1.0347 1.7
103a -4.6076 106a 0.1294 1.53
103a -4.6076 107a 0.3475 1.31

33 singlet∆E (eV): 4.85Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 104a -0.6564 10.39
91a -6.8329 104a -0.6564 1.61
95a -6.1339 104a -0.6564 16.42
96a -6.0208 104a -0.6564 6.39
96a -6.0208 105a -0.0684 1.04
97a -5.9612 105a -0.0684 1.91
98a -5.8184 104a -0.6564 7.25
98a -5.8184 105a -0.0684 32.64
99a -5.6775 105a -0.0684 4.14
100a -4.9390 107a 0.3475 1.02

34 singlet∆E (eV): 4.87Osc. strength : 8.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 104a -0.6564 9.48
102a -4.9131 106a 0.1294 1.45
102a -4.9131 107a 0.3475 12.77
102a -4.9131 108a 0.4047 17.76
102a -4.9131 109a 0.5975 5.62
102a -4.9131 110a 0.6280 8.25
102a -4.9131 114a 0.8854 2.26
102a -4.9131 116a 1.0347 2.12
103a -4.6076 107a 0.3475 1.14
103a -4.6076 111a 0.7277 17.6

35 singlet∆E (eV): 4.87Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 104a -0.6564 2.57
95a -6.1339 104a -0.6564 62.33
98a -5.8184 104a -0.6564 1.43
98a -5.8184 105a -0.0684 7.62
100a -4.9390 107a 0.3475 2.15
102a -4.9131 107a 0.3475 3.99
102a -4.9131 110a 0.6280 1.61
103a -4.6076 111a 0.7277 3.48
103a -4.6076 113a 0.8617 1.46
103a -4.6076 116a 1.0347 1.79

36 singlet∆E (eV): 4.88Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 104a -0.6564 1.38
100a -4.9390 106a 0.1294 1.96
100a -4.9390 107a 0.3475 37.36
100a -4.9390 108a 0.4047 20.24
100a -4.9390 109a 0.5975 1.21
100a -4.9390 111a 0.7277 2.92
100a -4.9390 112a 0.7961 1.79
100a -4.9390 113a 0.8617 3.01
100a -4.9390 114a 0.8854 2.55
100a -4.9390 115a 1.0093 3.01

37 singlet∆E (eV): 4.90Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6775 109a 0.5975 1.11
100a -4.9390 107a 0.3475 4.52
100a -4.9390 108a 0.4047 2.95
100a -4.9390 109a 0.5975 2.75
100a -4.9390 115a 1.0093 1.4
102a -4.9131 108a 0.4047 2.29
102a -4.9131 109a 0.5975 16.6
102a -4.9131 110a 0.6280 2.66
102a -4.9131 111a 0.7277 2.24
102a -4.9131 112a 0.7961 1.01

38 singlet∆E (eV): 4.91Osc. strength : 9.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 106a 0.1294 2.99
100a -4.9390 107a 0.3475 5.83
100a -4.9390 108a 0.4047 20.69
100a -4.9390 109a 0.5975 4.88
100a -4.9390 110a 0.6280 8.61
100a -4.9390 111a 0.7277 2.08
100a -4.9390 112a 0.7961 3.31
100a -4.9390 114a 0.8854 9.84
100a -4.9390 115a 1.0093 6.96
100a -4.9390 116a 1.0347 7.1

39 singlet∆E (eV): 4.92Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 104a -0.6564 1.82
100a -4.9390 108a 0.4047 5.56
100a -4.9390 109a 0.5975 7.81
100a -4.9390 113a 0.8617 1.25
100a -4.9390 115a 1.0093 5.39
100a -4.9390 117a 1.0934 2.79
101a -4.9289 109a 0.5975 1.24
101a -4.9289 110a 0.6280 1.42
101a -4.9289 116a 1.0347 1.01
102a -4.9131 109a 0.5975 4.34

40 singlet∆E (eV): 4.92Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 108a 0.4047 7.65
100a -4.9390 109a 0.5975 1.6
100a -4.9390 110a 0.6280 5.27
100a -4.9390 112a 0.7961 1.74
100a -4.9390 113a 0.8617 4.81
100a -4.9390 114a 0.8854 2.6
100a -4.9390 115a 1.0093 12.86
100a -4.9390 116a 1.0347 5.61
100a -4.9390 117a 1.0934 8.31
100a -4.9390 119a 1.3116 1.1

41 singlet∆E (eV): 4.94Osc. strength : 9.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 110a 0.6280 4.41
100a -4.9390 114a 0.8854 1.5
100a -4.9390 115a 1.0093 1.25
101a -4.9289 107a 0.3475 5.69
101a -4.9289 109a 0.5975 7.69
101a -4.9289 110a 0.6280 22.12
101a -4.9289 111a 0.7277 3.29
101a -4.9289 113a 0.8617 2.33
101a -4.9289 114a 0.8854 4.16
101a -4.9289 115a 1.0093 5.56

42 singlet∆E (eV): 4.97Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 108a 0.4047 1.38
101a -4.9289 106a 0.1294 6.2
101a -4.9289 107a 0.3475 6.76
101a -4.9289 108a 0.4047 23.99
101a -4.9289 110a 0.6280 2.72
101a -4.9289 111a 0.7277 3.02
101a -4.9289 112a 0.7961 11.4
101a -4.9289 113a 0.8617 11.18
101a -4.9289 114a 0.8854 1.16
101a -4.9289 115a 1.0093 1.75

43 singlet∆E (eV): 5.00Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6775 110a 0.6280 1.33
100a -4.9390 107a 0.3475 1.93
100a -4.9390 109a 0.5975 1.92
100a -4.9390 110a 0.6280 4.94
100a -4.9390 111a 0.7277 3.92
100a -4.9390 114a 0.8854 3.35
100a -4.9390 117a 1.0934 1.71
100a -4.9390 121a 1.3908 1.02
101a -4.9289 109a 0.5975 1.75
101a -4.9289 110a 0.6280 1.34

44 singlet∆E (eV): 5.01Osc. strength : 9.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 111a 0.7277 1.21
100a -4.9390 116a 1.0347 1.75
100a -4.9390 117a 1.0934 1.1
101a -4.9289 107a 0.3475 2.1
101a -4.9289 109a 0.5975 9.84
101a -4.9289 110a 0.6280 15.6
101a -4.9289 111a 0.7277 2.3
101a -4.9289 113a 0.8617 5.36
101a -4.9289 115a 1.0093 2.63
101a -4.9289 116a 1.0347 18.35

45 singlet∆E (eV): 5.03Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 106a 0.1294 1.51
100a -4.9390 109a 0.5975 9.33
100a -4.9390 110a 0.6280 12.42
100a -4.9390 111a 0.7277 15.43
100a -4.9390 113a 0.8617 4.9
100a -4.9390 114a 0.8854 1.99
100a -4.9390 117a 1.0934 3.77
100a -4.9390 121a 1.3908 2.47
102a -4.9131 111a 0.7277 2.64
102a -4.9131 113a 0.8617 10.76

46 singlet∆E (eV): 5.07Osc. strength : 5.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6775 106a 0.1294 2.27
100a -4.9390 109a 0.5975 3.08
100a -4.9390 110a 0.6280 1.69
100a -4.9390 113a 0.8617 1.57
101a -4.9289 109a 0.5975 1.6
101a -4.9289 110a 0.6280 1.98
101a -4.9289 116a 1.0347 1.39
102a -4.9131 109a 0.5975 1.46
102a -4.9131 111a 0.7277 7.13
102a -4.9131 112a 0.7961 5.63

47 singlet∆E (eV): 5.08Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -5.6775 106a 0.1294 1.45
100a -4.9390 111a 0.7277 2.09
100a -4.9390 115a 1.0093 1.51
102a -4.9131 109a 0.5975 1.86
102a -4.9131 110a 0.6280 1.61
102a -4.9131 111a 0.7277 15.23
102a -4.9131 112a 0.7961 3.46
102a -4.9131 113a 0.8617 2.16
102a -4.9131 114a 0.8854 1.61
102a -4.9131 115a 1.0093 12.5

48 singlet∆E (eV): 5.10Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 105a -0.0684 1.07
97a -5.9612 108a 0.4047 1.08
98a -5.8184 105a -0.0684 3.43
99a -5.6775 105a -0.0684 41.08
99a -5.6775 106a 0.1294 34.27
99a -5.6775 107a 0.3475 2.7
102a -4.9131 108a 0.4047 2.01
103a -4.6076 118a 1.2222 1.33

49 singlet∆E (eV): 5.12Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 105a -0.0684 4.39
99a -5.6775 105a -0.0684 47.13
99a -5.6775 106a 0.1294 29.94
99a -5.6775 107a 0.3475 2.47
102a -4.9131 108a 0.4047 1.67
103a -4.6076 118a 1.2222 1.41

50 singlet∆E (eV): 5.15Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 104a -0.6564 3.91
94a -6.4077 104a -0.6564 8.9
99a -5.6775 106a 0.1294 1.13
100a -4.9390 112a 0.7961 1.05
100a -4.9390 116a 1.0347 3.31
102a -4.9131 107a 0.3475 1.12
102a -4.9131 111a 0.7277 1
102a -4.9131 112a 0.7961 8.89
102a -4.9131 113a 0.8617 1.03
102a -4.9131 115a 1.0093 1.46

51 singlet∆E (eV): 5.15Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 104a -0.6564 18.49
94a -6.4077 104a -0.6564 55.73
102a -4.9131 112a 0.7961 2.29
102a -4.9131 115a 1.0093 1.75
102a -4.9131 116a 1.0347 1.75
102a -4.9131 117a 1.0934 1.24
103a -4.6076 115a 1.0093 2.92
103a -4.6076 117a 1.0934 2.47
103a -4.6076 118a 1.2222 1.29

52 singlet∆E (eV): 5.17Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 104a -0.6564 64.25
94a -6.4077 104a -0.6564 11.49
98a -5.8184 106a 0.1294 1.25
100a -4.9390 114a 0.8854 1.59
102a -4.9131 116a 1.0347 2.1
103a -4.6076 116a 1.0347 2.75
103a -4.6076 117a 1.0934 2.63
103a -4.6076 118a 1.2222 1.96

53 singlet∆E (eV): 5.17Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 104a -0.6564 8.64
94a -6.4077 104a -0.6564 17.21
97a -5.9612 106a 0.1294 1.5
98a -5.8184 106a 0.1294 5.07
99a -5.6775 106a 0.1294 1.56
99a -5.6775 108a 0.4047 1.67
100a -4.9390 109a 0.5975 1.08
100a -4.9390 111a 0.7277 1.02
100a -4.9390 114a 0.8854 4.91
102a -4.9131 109a 0.5975 2.1

54 singlet∆E (eV): 5.19Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 104a -0.6564 1.05
99a -5.6775 109a 0.5975 1.56
102a -4.9131 110a 0.6280 1.53
102a -4.9131 111a 0.7277 2.36
102a -4.9131 112a 0.7961 7.52
102a -4.9131 113a 0.8617 3.08
102a -4.9131 114a 0.8854 9.26
102a -4.9131 115a 1.0093 9.28
102a -4.9131 117a 1.0934 4.18
103a -4.6076 114a 0.8854 2.34

55 singlet∆E (eV): 5.20Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 106a 0.1294 6.63
99a -5.6775 106a 0.1294 1.22
99a -5.6775 110a 0.6280 1.34
100a -4.9390 107a 0.3475 1.92
100a -4.9390 109a 0.5975 2.66
100a -4.9390 111a 0.7277 3.09
100a -4.9390 114a 0.8854 5.26
102a -4.9131 111a 0.7277 5.08
102a -4.9131 112a 0.7961 4.33
102a -4.9131 113a 0.8617 1.85

56 singlet∆E (eV): 5.20Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 107a 0.3475 3.81
100a -4.9390 109a 0.5975 8.73
100a -4.9390 110a 0.6280 2.67
100a -4.9390 111a 0.7277 16.58
100a -4.9390 113a 0.8617 1.07
100a -4.9390 114a 0.8854 14.01
100a -4.9390 115a 1.0093 8.19
100a -4.9390 121a 1.3908 2.2
101a -4.9289 111a 0.7277 1.02
101a -4.9289 114a 0.8854 1.74

57 singlet∆E (eV): 5.21Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 106a 0.1294 1.44
98a -5.8184 106a 0.1294 59.33
98a -5.8184 112a 0.7961 1.01
99a -5.6775 108a 0.4047 1.15
100a -4.9390 111a 0.7277 1.19
100a -4.9390 114a 0.8854 2.32
102a -4.9131 113a 0.8617 1.13
102a -4.9131 114a 0.8854 1.88
102a -4.9131 115a 1.0093 3.2
102a -4.9131 119a 1.3116 1.47

58 singlet∆E (eV): 5.21Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 113a 0.8617 1.95
101a -4.9289 107a 0.3475 4.88
101a -4.9289 110a 0.6280 7.91
101a -4.9289 111a 0.7277 9.66
101a -4.9289 112a 0.7961 15.53
101a -4.9289 113a 0.8617 40.46
101a -4.9289 114a 0.8854 1.64
101a -4.9289 116a 1.0347 2.35
101a -4.9289 122a 1.4692 2.31
102a -4.9131 115a 1.0093 1.04

59 singlet∆E (eV): 5.24Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 106a 0.1294 1.06
97a -5.9612 106a 0.1294 28.46
97a -5.9612 107a 0.3475 2.22
98a -5.8184 106a 0.1294 3.03
98a -5.8184 107a 0.3475 1.19
99a -5.6775 107a 0.3475 5.15
99a -5.6775 108a 0.4047 11.88
102a -4.9131 109a 0.5975 1.2
102a -4.9131 113a 0.8617 1.08
102a -4.9131 114a 0.8854 1.34

60 singlet∆E (eV): 5.26Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 111a 0.7277 1.86
101a -4.9289 111a 0.7277 9.9
101a -4.9289 112a 0.7961 2.31
102a -4.9131 111a 0.7277 9.16
102a -4.9131 112a 0.7961 6.31
102a -4.9131 114a 0.8854 1.71
102a -4.9131 116a 1.0347 1.87
103a -4.6076 115a 1.0093 1.11
103a -4.6076 116a 1.0347 3.05
103a -4.6076 120a 1.3210 30.39

61 singlet∆E (eV): 5.26Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 111a 0.7277 1.52
100a -4.9390 112a 0.7961 1.29
101a -4.9289 111a 0.7277 47.48
101a -4.9289 112a 0.7961 20.38
101a -4.9289 114a 0.8854 1.25
101a -4.9289 115a 1.0093 1.03
101a -4.9289 117a 1.0934 1.17
102a -4.9131 111a 0.7277 6.99
103a -4.6076 120a 1.3210 5.48

62 singlet∆E (eV): 5.27Osc. strength : 2.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9612 106a 0.1294 1.15
100a -4.9390 108a 0.4047 3.32
100a -4.9390 109a 0.5975 3.43
100a -4.9390 110a 0.6280 13.48
100a -4.9390 111a 0.7277 3.19
100a -4.9390 112a 0.7961 3.13
100a -4.9390 113a 0.8617 38.12
100a -4.9390 115a 1.0093 3.72
100a -4.9390 117a 1.0934 3.75
100a -4.9390 120a 1.3210 1.04

63 singlet∆E (eV): 5.28Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 104a -0.6564 1.7
92a -6.6545 104a -0.6564 12.83
96a -6.0208 106a 0.1294 6.89
97a -5.9612 106a 0.1294 4.3
98a -5.8184 107a 0.3475 1.09
99a -5.6775 108a 0.4047 1.8
99a -5.6775 110a 0.6280 2.57
100a -4.9390 111a 0.7277 4.66
102a -4.9131 111a 0.7277 4.22
102a -4.9131 112a 0.7961 1.84

64 singlet∆E (eV): 5.29Osc. strength : 4.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 114a 0.8854 1.4
101a -4.9289 107a 0.3475 2.63
101a -4.9289 109a 0.5975 19.61
101a -4.9289 110a 0.6280 4.35
101a -4.9289 111a 0.7277 1.67
101a -4.9289 113a 0.8617 1.24
101a -4.9289 114a 0.8854 41.44
101a -4.9289 115a 1.0093 5.9
101a -4.9289 116a 1.0347 3.53
101a -4.9289 120a 1.3210 1.58

65 singlet∆E (eV): 5.31Osc. strength : 7.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 104a -0.6564 1.14
92a -6.6545 104a -0.6564 32.05
95a -6.1339 108a 0.4047 1.06
96a -6.0208 106a 0.1294 25.08
96a -6.0208 107a 0.3475 1.27
96a -6.0208 108a 0.4047 1.14
97a -5.9612 105a -0.0684 10.26
98a -5.8184 106a 0.1294 2.81
98a -5.8184 107a 0.3475 2.67
98a -5.8184 108a 0.4047 1.39

66 singlet∆E (eV): 5.31Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 104a -0.6564 1.42
92a -6.6545 104a -0.6564 37.37
96a -6.0208 106a 0.1294 11.66
97a -5.9612 106a 0.1294 1.22
98a -5.8184 107a 0.3475 1.03
99a -5.6775 108a 0.4047 1.89
102a -4.9131 111a 0.7277 2.01
102a -4.9131 112a 0.7961 6.41
102a -4.9131 113a 0.8617 1.03
102a -4.9131 115a 1.0093 2.92

67 singlet∆E (eV): 5.33Osc. strength : 3.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 104a -0.6564 3.74
96a -6.0208 106a 0.1294 4.96
97a -5.9612 105a -0.0684 79.51
98a -5.8184 105a -0.0684 4.33

68 singlet∆E (eV): 5.34Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 106a 0.1294 5.09
100a -4.9390 116a 1.0347 1.3
102a -4.9131 112a 0.7961 16.83
102a -4.9131 114a 0.8854 1.23
102a -4.9131 116a 1.0347 9.43
102a -4.9131 117a 1.0934 1.9
102a -4.9131 119a 1.3116 2.11
102a -4.9131 120a 1.3210 2.8
102a -4.9131 122a 1.4692 1.32
103a -4.6076 112a 0.7961 1.11

69 singlet∆E (eV): 5.36Osc. strength : 1.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 108a 0.4047 1.41
100a -4.9390 111a 0.7277 8.83
100a -4.9390 112a 0.7961 45.77
100a -4.9390 113a 0.8617 5.35
100a -4.9390 114a 0.8854 9.62
100a -4.9390 115a 1.0093 1.08
100a -4.9390 116a 1.0347 5.03
100a -4.9390 117a 1.0934 1.93
100a -4.9390 122a 1.4692 3.07
101a -4.9289 112a 0.7961 2.25

70 singlet∆E (eV): 5.37Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 106a 0.1294 6.4
95a -6.1339 107a 0.3475 1.91
96a -6.0208 108a 0.4047 1.69
97a -5.9612 105a -0.0684 1.14
97a -5.9612 106a 0.1294 12.18
99a -5.6775 108a 0.4047 1.73
100a -4.9390 114a 0.8854 1.93
102a -4.9131 113a 0.8617 4.17
102a -4.9131 114a 0.8854 8.99
102a -4.9131 119a 1.3116 3

71 singlet∆E (eV): 5.39Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 115a 1.0093 1
101a -4.9289 108a 0.4047 2.74
101a -4.9289 110a 0.6280 2.29
101a -4.9289 111a 0.7277 5.45
101a -4.9289 112a 0.7961 5.62
101a -4.9289 113a 0.8617 4.78
101a -4.9289 114a 0.8854 9.19
101a -4.9289 115a 1.0093 24.35
101a -4.9289 116a 1.0347 6.61
101a -4.9289 117a 1.0934 1.69

72 singlet∆E (eV): 5.40Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 106a 0.1294 5.52
95a -6.1339 107a 0.3475 1.4
96a -6.0208 105a -0.0684 4.64
100a -4.9390 112a 0.7961 5.96
100a -4.9390 114a 0.8854 1.74
102a -4.9131 116a 1.0347 4.44
102a -4.9131 117a 1.0934 15.45
102a -4.9131 121a 1.3908 1.8
102a -4.9131 122a 1.4692 1.3
103a -4.6076 112a 0.7961 1.18

73 singlet∆E (eV): 5.40Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 106a 0.1294 22.15
95a -6.1339 107a 0.3475 5.73
96a -6.0208 105a -0.0684 1.57
96a -6.0208 107a 0.3475 1.11
96a -6.0208 108a 0.4047 3.7
98a -5.8184 107a 0.3475 1.41
98a -5.8184 108a 0.4047 2.63
99a -5.6775 107a 0.3475 2.51
99a -5.6775 109a 0.5975 1.02
99a -5.6775 111a 0.7277 1.09

74 singlet∆E (eV): 5.40Osc. strength : 1.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 104a -0.6564 1.03
95a -6.1339 105a -0.0684 2.59
96a -6.0208 105a -0.0684 70.49
98a -5.8184 105a -0.0684 5.74
100a -4.9390 112a 0.7961 3.36
100a -4.9390 114a 0.8854 1.15
100a -4.9390 116a 1.0347 1.09
100a -4.9390 117a 1.0934 1.85
102a -4.9131 117a 1.0934 1.07

75 singlet∆E (eV): 5.41Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 105a -0.0684 7.11
98a -5.8184 107a 0.3475 1.06
100a -4.9390 108a 0.4047 1.87
100a -4.9390 111a 0.7277 1.09
100a -4.9390 112a 0.7961 8.95
100a -4.9390 113a 0.8617 1.27
100a -4.9390 114a 0.8854 4.1
100a -4.9390 115a 1.0093 1.42
100a -4.9390 116a 1.0347 5.34
100a -4.9390 117a 1.0934 11.88

76 singlet∆E (eV): 5.43Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 106a 0.1294 13.95
95a -6.1339 107a 0.3475 5
95a -6.1339 108a 0.4047 1.73
96a -6.0208 106a 0.1294 5.57
96a -6.0208 107a 0.3475 2.42
96a -6.0208 108a 0.4047 1.57
101a -4.9289 115a 1.0093 1.35
102a -4.9131 113a 0.8617 1.1
102a -4.9131 114a 0.8854 1.49
102a -4.9131 116a 1.0347 3.23

77 singlet∆E (eV): 5.48Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 104a -0.6564 18.15
92a -6.6545 104a -0.6564 1.55
100a -4.9390 111a 0.7277 4.36
100a -4.9390 112a 0.7961 1.36
100a -4.9390 115a 1.0093 12.86
100a -4.9390 116a 1.0347 31.73
100a -4.9390 117a 1.0934 1.24
101a -4.9289 116a 1.0347 2.26
102a -4.9131 115a 1.0093 2.03
102a -4.9131 116a 1.0347 1.41

78 singlet∆E (eV): 5.48Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 104a -0.6564 39.12
92a -6.6545 104a -0.6564 3.84
97a -5.9612 106a 0.1294 2.54
98a -5.8184 108a 0.4047 1.05
98a -5.8184 110a 0.6280 2.1
99a -5.6775 108a 0.4047 3.81
99a -5.6775 109a 0.5975 3.22
99a -5.6775 110a 0.6280 4.42
99a -5.6775 113a 0.8617 1.33
100a -4.9390 111a 0.7277 1.69

79 singlet∆E (eV): 5.49Osc. strength : 9.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4077 109a 0.5975 1.26
98a -5.8184 108a 0.4047 1.16
98a -5.8184 109a 0.5975 1.65
99a -5.6775 107a 0.3475 3.96
100a -4.9390 116a 1.0347 1.48
100a -4.9390 117a 1.0934 1.15
101a -4.9289 109a 0.5975 1.49
101a -4.9289 113a 0.8617 1.21
101a -4.9289 115a 1.0093 21.5
101a -4.9289 116a 1.0347 3.75

80 singlet∆E (eV): 5.49Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 104a -0.6564 15.88
94a -6.4077 109a 0.5975 2.42
94a -6.4077 110a 0.6280 1.69
95a -6.1339 109a 0.5975 1.22
97a -5.9612 106a 0.1294 5.96
98a -5.8184 108a 0.4047 2.71
98a -5.8184 109a 0.5975 1.14
99a -5.6775 107a 0.3475 1.79
99a -5.6775 108a 0.4047 16.35
99a -5.6775 109a 0.5975 12.95

81 singlet∆E (eV): 5.51Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4077 109a 0.5975 3.5
94a -6.4077 110a 0.6280 2.18
98a -5.8184 106a 0.1294 1.49
98a -5.8184 107a 0.3475 3.23
98a -5.8184 108a 0.4047 2.65
98a -5.8184 109a 0.5975 3.33
98a -5.8184 110a 0.6280 1.65
99a -5.6775 106a 0.1294 1.82
99a -5.6775 107a 0.3475 16.97
99a -5.6775 108a 0.4047 3.68

82 singlet∆E (eV): 5.51Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 113a 0.8617 1.2
94a -6.4077 109a 0.5975 9.65
94a -6.4077 110a 0.6280 5.58
94a -6.4077 113a 0.8617 2.37
94a -6.4077 114a 0.8854 3.1
94a -6.4077 115a 1.0093 1.21
95a -6.1339 106a 0.1294 1.76
95a -6.1339 109a 0.5975 1.45
95a -6.1339 110a 0.6280 1.96
97a -5.9612 106a 0.1294 8.74

83 singlet∆E (eV): 5.52Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 107a 0.3475 1.33
99a -5.6775 109a 0.5975 1.14
99a -5.6775 110a 0.6280 1.47
100a -4.9390 118a 1.2222 6.42
101a -4.9289 110a 0.6280 1.37
101a -4.9289 112a 0.7961 1.48
101a -4.9289 113a 0.8617 1.98
101a -4.9289 115a 1.0093 1.74
101a -4.9289 116a 1.0347 2.33
101a -4.9289 117a 1.0934 1.36

84 singlet∆E (eV): 5.53Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4077 106a 0.1294 3.5
95a -6.1339 106a 0.1294 3.73
95a -6.1339 107a 0.3475 1.09
96a -6.0208 106a 0.1294 1.43
98a -5.8184 106a 0.1294 4.13
98a -5.8184 107a 0.3475 18.35
98a -5.8184 108a 0.4047 8.59
98a -5.8184 109a 0.5975 1.63
99a -5.6775 107a 0.3475 4.34
99a -5.6775 108a 0.4047 10.63

85 singlet∆E (eV): 5.54Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 109a 0.5975 1.3
93a -6.4237 110a 0.6280 2.01
93a -6.4237 113a 0.8617 1.2
98a -5.8184 107a 0.3475 8.97
98a -5.8184 108a 0.4047 3.9
99a -5.6775 107a 0.3475 2.84
99a -5.6775 109a 0.5975 2.83
99a -5.6775 110a 0.6280 2.74
100a -4.9390 112a 0.7961 1.15
100a -4.9390 115a 1.0093 1.69

86 singlet∆E (eV): 5.55Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 109a 0.5975 4.51
93a -6.4237 110a 0.6280 4.83
94a -6.4077 109a 0.5975 3.66
94a -6.4077 110a 0.6280 1.06
94a -6.4077 113a 0.8617 2.27
94a -6.4077 114a 0.8854 2.17
94a -6.4077 115a 1.0093 1
95a -6.1339 109a 0.5975 1.09
95a -6.1339 113a 0.8617 1.58
98a -5.8184 107a 0.3475 6.77

87 singlet∆E (eV): 5.56Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 107a 0.3475 1.2
96a -6.0208 109a 0.5975 1.39
96a -6.0208 110a 0.6280 1.77
97a -5.9612 107a 0.3475 1.91
98a -5.8184 107a 0.3475 25.04
99a -5.6775 106a 0.1294 1.72
99a -5.6775 107a 0.3475 8.48
99a -5.6775 111a 0.7277 1.34
101a -4.9289 118a 1.2222 9.36
102a -4.9131 118a 1.2222 5.15

88 singlet∆E (eV): 5.57Osc. strength : 4.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 104a -0.6564 1.56
93a -6.4237 108a 0.4047 1.38
93a -6.4237 109a 0.5975 8.29
93a -6.4237 110a 0.6280 12.83
93a -6.4237 111a 0.7277 1.84
93a -6.4237 113a 0.8617 7.25
93a -6.4237 115a 1.0093 1.49
94a -6.4077 113a 0.8617 2.08
95a -6.1339 105a -0.0684 2.03
95a -6.1339 110a 0.6280 2.47

89 singlet∆E (eV): 5.58Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 109a 0.5975 1.68
93a -6.4237 110a 0.6280 2.56
93a -6.4237 113a 0.8617 2.01
95a -6.1339 105a -0.0684 2.77
97a -5.9612 106a 0.1294 2.53
97a -5.9612 108a 0.4047 1.78
98a -5.8184 108a 0.4047 3.55
99a -5.6775 108a 0.4047 10.64
99a -5.6775 109a 0.5975 2.56
99a -5.6775 110a 0.6280 5.44

90 singlet∆E (eV): 5.59Osc. strength : 1.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 105a -0.0684 85.13
96a -6.0208 105a -0.0684 4.42

91 singlet∆E (eV): 5.60Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9612 106a 0.1294 2.66
98a -5.8184 107a 0.3475 1.19
98a -5.8184 108a 0.4047 3.07
99a -5.6775 107a 0.3475 2.51
99a -5.6775 108a 0.4047 7.39
99a -5.6775 110a 0.6280 6.81
100a -4.9390 117a 1.0934 1.65
102a -4.9131 115a 1.0093 2.35
102a -4.9131 117a 1.0934 20.33
102a -4.9131 119a 1.3116 2.95

92 singlet∆E (eV): 5.60Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 108a 0.4047 2.66
99a -5.6775 108a 0.4047 1.19
99a -5.6775 109a 0.5975 1.06
99a -5.6775 110a 0.6280 1.09
100a -4.9390 119a 1.3116 2.6
100a -4.9390 121a 1.3908 1.09
101a -4.9289 116a 1.0347 2.67
101a -4.9289 117a 1.0934 5.6
101a -4.9289 118a 1.2222 8.62
102a -4.9131 117a 1.0934 1.05

93 singlet∆E (eV): 5.62Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 1.41
94a -6.4077 108a 0.4047 1.05
96a -6.0208 106a 0.1294 1.53
96a -6.0208 108a 0.4047 2.08
96a -6.0208 109a 0.5975 4.91
96a -6.0208 110a 0.6280 3.37
97a -5.9612 107a 0.3475 1.02
98a -5.8184 107a 0.3475 1.5
98a -5.8184 108a 0.4047 9.6
98a -5.8184 109a 0.5975 1.72

94 singlet∆E (eV): 5.63Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 104a -0.6564 1.41
96a -6.0208 106a 0.1294 4.04
96a -6.0208 110a 0.6280 1.42
97a -5.9612 106a 0.1294 1.99
98a -5.8184 107a 0.3475 2.01
98a -5.8184 108a 0.4047 1.23
99a -5.6775 107a 0.3475 3.86
99a -5.6775 109a 0.5975 16.52
99a -5.6775 110a 0.6280 16.37
99a -5.6775 112a 0.7961 1.29

95 singlet∆E (eV): 5.64Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -4.9390 116a 1.0347 1.33
100a -4.9390 117a 1.0934 4.81
100a -4.9390 121a 1.3908 7.59
101a -4.9289 112a 0.7961 2.09
101a -4.9289 116a 1.0347 6.46
101a -4.9289 117a 1.0934 20.92
101a -4.9289 119a 1.3116 24.94
101a -4.9289 121a 1.3908 1.24
101a -4.9289 123a 1.5758 2.75
102a -4.9131 117a 1.0934 1.86

96 singlet∆E (eV): 5.64Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9612 107a 0.3475 1.16
97a -5.9612 109a 0.5975 1.01
99a -5.6775 116a 1.0347 1.53
100a -4.9390 114a 0.8854 1.25
100a -4.9390 117a 1.0934 1.76
100a -4.9390 118a 1.2222 1.99
100a -4.9390 121a 1.3908 6.66
100a -4.9390 125a 1.8085 1.21
100a -4.9390 128a 2.0249 1.17
101a -4.9289 116a 1.0347 1.37

97 singlet∆E (eV): 5.65Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 109a 0.5975 1.23
96a -6.0208 108a 0.4047 1.13
97a -5.9612 107a 0.3475 4.03
97a -5.9612 108a 0.4047 1.61
98a -5.8184 108a 0.4047 4.33
98a -5.8184 109a 0.5975 7.01
98a -5.8184 110a 0.6280 1.81
99a -5.6775 106a 0.1294 1.04
99a -5.6775 109a 0.5975 10.47
99a -5.6775 110a 0.6280 3.74

98 singlet∆E (eV): 5.67Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4077 106a 0.1294 1.26
97a -5.9612 108a 0.4047 4.58
98a -5.8184 110a 0.6280 2.38
99a -5.6775 109a 0.5975 1.65
99a -5.6775 110a 0.6280 4.41
99a -5.6775 113a 0.8617 1.05
100a -4.9390 114a 0.8854 1.43
100a -4.9390 115a 1.0093 2.23
100a -4.9390 117a 1.0934 2.47
100a -4.9390 118a 1.2222 15.57

99 singlet∆E (eV): 5.67Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 4.98
93a -6.4237 107a 0.3475 1.94
95a -6.1339 108a 0.4047 1.01
95a -6.1339 110a 0.6280 2.23
96a -6.0208 108a 0.4047 1.77
97a -5.9612 107a 0.3475 3.4
97a -5.9612 108a 0.4047 4.79
97a -5.9612 110a 0.6280 3.55
97a -5.9612 114a 0.8854 1.23
97a -5.9612 115a 1.0093 1.02

100 singlet∆E (eV): 5.68Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4077 106a 0.1294 2.93
96a -6.0208 108a 0.4047 1.98
97a -5.9612 106a 0.1294 1.03
97a -5.9612 109a 0.5975 1.22
97a -5.9612 110a 0.6280 2.07
98a -5.8184 109a 0.5975 2.67
99a -5.6775 110a 0.6280 1.5
99a -5.6775 114a 0.8854 1.7
101a -4.9289 115a 1.0093 1.3
101a -4.9289 117a 1.0934 3.08

101 singlet∆E (eV): 5.69Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 2.06
94a -6.4077 106a 0.1294 1.19
94a -6.4077 108a 0.4047 1.08
97a -5.9612 106a 0.1294 1.2
97a -5.9612 107a 0.3475 2.43
97a -5.9612 108a 0.4047 1.26
98a -5.8184 109a 0.5975 4.87
98a -5.8184 110a 0.6280 2.09
99a -5.6775 111a 0.7277 1.02
99a -5.6775 115a 1.0093 2.07

102 singlet∆E (eV): 5.69Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -5.9612 109a 0.5975 1.02
99a -5.6775 110a 0.6280 4.42
99a -5.6775 113a 0.8617 1
99a -5.6775 114a 0.8854 1.43
100a -4.9390 116a 1.0347 1.19
100a -4.9390 119a 1.3116 5.31
100a -4.9390 120a 1.3210 24.04
100a -4.9390 121a 1.3908 1.61
100a -4.9390 122a 1.4692 1.4
101a -4.9289 117a 1.0934 2.64

103 singlet∆E (eV): 5.70Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 109a 0.5975 1.2
96a -6.0208 110a 0.6280 2.61
97a -5.9612 106a 0.1294 1.24
97a -5.9612 107a 0.3475 5.71
97a -5.9612 108a 0.4047 11.12
98a -5.8184 109a 0.5975 10.1
98a -5.8184 110a 0.6280 3.27
98a -5.8184 111a 0.7277 2.66
99a -5.6775 111a 0.7277 1.67
99a -5.6775 114a 0.8854 2

104 singlet∆E (eV): 5.71Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2223 105a -0.0684 1.06
90a -7.1813 104a -0.6564 9.69
91a -6.8329 105a -0.0684 3.66
94a -6.4077 105a -0.0684 6.49
94a -6.4077 106a 0.1294 8.57
94a -6.4077 108a 0.4047 2.21
94a -6.4077 109a 0.5975 1.15
95a -6.1339 106a 0.1294 1.18
96a -6.0208 105a -0.0684 1.06
96a -6.0208 107a 0.3475 1.34

105 singlet∆E (eV): 5.71Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.2223 105a -0.0684 2.56
90a -7.1813 104a -0.6564 22.01
91a -6.8329 105a -0.0684 9.31
94a -6.4077 105a -0.0684 13.66
94a -6.4077 106a 0.1294 3.53
95a -6.1339 105a -0.0684 1.82
96a -6.0208 105a -0.0684 2.65
96a -6.0208 108a 0.4047 1.29
97a -5.9612 107a 0.3475 2.61
97a -5.9612 108a 0.4047 9.94

106 singlet∆E (eV): 5.73Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 4.74
94a -6.4077 106a 0.1294 4.18
94a -6.4077 108a 0.4047 1.53
95a -6.1339 108a 0.4047 2.55
97a -5.9612 107a 0.3475 1.71
97a -5.9612 108a 0.4047 3.46
98a -5.8184 110a 0.6280 3.35
99a -5.6775 111a 0.7277 1.18
99a -5.6775 113a 0.8617 1.64
100a -4.9390 121a 1.3908 1.24

107 singlet∆E (eV): 5.74Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 8.84
93a -6.4237 107a 0.3475 1.74
94a -6.4077 106a 0.1294 4.06
94a -6.4077 108a 0.4047 2.29
95a -6.1339 107a 0.3475 1.39
95a -6.1339 108a 0.4047 3.79
97a -5.9612 107a 0.3475 9.27
97a -5.9612 108a 0.4047 6.34
97a -5.9612 109a 0.5975 2.24
97a -5.9612 110a 0.6280 2.02

108 singlet∆E (eV): 5.75Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 7.28
93a -6.4237 107a 0.3475 2.25
95a -6.1339 108a 0.4047 1.36
96a -6.0208 107a 0.3475 6.16
96a -6.0208 108a 0.4047 4.64
97a -5.9612 106a 0.1294 1.47
97a -5.9612 107a 0.3475 9.16
97a -5.9612 108a 0.4047 11.18
98a -5.8184 109a 0.5975 5.78
98a -5.8184 110a 0.6280 14.23

109 singlet∆E (eV): 5.77Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 107a 0.3475 1.21
93a -6.4237 108a 0.4047 2.51
94a -6.4077 106a 0.1294 17.45
94a -6.4077 107a 0.3475 1.35
95a -6.1339 106a 0.1294 2.15
96a -6.0208 109a 0.5975 8.31
96a -6.0208 110a 0.6280 1.18
96a -6.0208 114a 0.8854 1.07
97a -5.9612 107a 0.3475 5.73
97a -5.9612 109a 0.5975 3.83

110 singlet∆E (eV): 5.78Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 5.39
93a -6.4237 107a 0.3475 1.3
94a -6.4077 105a -0.0684 1.61
95a -6.1339 108a 0.4047 1.25
96a -6.0208 110a 0.6280 2.96
97a -5.9612 107a 0.3475 6.33
97a -5.9612 108a 0.4047 2.94
98a -5.8184 109a 0.5975 15.9
98a -5.8184 110a 0.6280 27.94
98a -5.8184 114a 0.8854 2.93

111 singlet∆E (eV): 5.80Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 104a -0.6564 1.24
93a -6.4237 106a 0.1294 1.84
95a -6.1339 106a 0.1294 1.05
95a -6.1339 109a 0.5975 1.12
95a -6.1339 110a 0.6280 1.18
97a -5.9612 109a 0.5975 20.52
97a -5.9612 110a 0.6280 3.19
97a -5.9612 114a 0.8854 1.94
98a -5.8184 115a 1.0093 1
99a -5.6775 111a 0.7277 1.37

112 singlet∆E (eV): 5.80Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 110a 0.6280 1.2
96a -6.0208 107a 0.3475 4.99
96a -6.0208 108a 0.4047 9.01
96a -6.0208 109a 0.5975 2.22
96a -6.0208 110a 0.6280 11.38
96a -6.0208 112a 0.7961 2.06
97a -5.9612 108a 0.4047 2.28
97a -5.9612 110a 0.6280 5.29
97a -5.9612 113a 0.8617 1.08
97a -5.9612 115a 1.0093 1.17

113 singlet∆E (eV): 5.81Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 115a 1.0093 1.63
96a -6.0208 106a 0.1294 3.11
96a -6.0208 107a 0.3475 12.05
96a -6.0208 108a 0.4047 4.64
96a -6.0208 109a 0.5975 1.07
96a -6.0208 112a 0.7961 1.24
96a -6.0208 114a 0.8854 1.4
97a -5.9612 109a 0.5975 1.12
98a -5.8184 109a 0.5975 1.24
98a -5.8184 112a 0.7961 6.48

114 singlet∆E (eV): 5.82Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 115a 1.0093 1.04
94a -6.4077 106a 0.1294 1.03
96a -6.0208 106a 0.1294 2.09
96a -6.0208 107a 0.3475 6.79
96a -6.0208 109a 0.5975 1.51
97a -5.9612 107a 0.3475 2.46
97a -5.9612 110a 0.6280 7.58
98a -5.8184 109a 0.5975 3.92
98a -5.8184 112a 0.7961 1.34
98a -5.8184 113a 0.8617 2.17

115 singlet∆E (eV): 5.82Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 1.71
94a -6.4077 106a 0.1294 1.09
95a -6.1339 106a 0.1294 1.47
96a -6.0208 107a 0.3475 8.93
96a -6.0208 108a 0.4047 5.62
99a -5.6775 112a 0.7961 1.32
99a -5.6775 113a 0.8617 2.5
100a -4.9390 115a 1.0093 1.12
100a -4.9390 117a 1.0934 3.01
100a -4.9390 118a 1.2222 7.73

116 singlet∆E (eV): 5.83Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 2.18
93a -6.4237 107a 0.3475 1.04
94a -6.4077 106a 0.1294 2.32
95a -6.1339 106a 0.1294 1.91
96a -6.0208 107a 0.3475 9.07
96a -6.0208 108a 0.4047 8.41
97a -5.9612 107a 0.3475 1.71
97a -5.9612 110a 0.6280 1.22
98a -5.8184 111a 0.7277 1.61
98a -5.8184 114a 0.8854 1.08

117 singlet∆E (eV): 5.83Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 109a 0.5975 1.91
96a -6.0208 108a 0.4047 1.14
96a -6.0208 109a 0.5975 3.72
96a -6.0208 110a 0.6280 1.02
97a -5.9612 107a 0.3475 4.37
97a -5.9612 108a 0.4047 1.24
97a -5.9612 109a 0.5975 20.47
98a -5.8184 111a 0.7277 2
98a -5.8184 113a 0.8617 5.52
98a -5.8184 114a 0.8854 3.05

118 singlet∆E (eV): 5.84Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4077 105a -0.0684 1.32
94a -6.4077 106a 0.1294 1.11
95a -6.1339 106a 0.1294 1.09
95a -6.1339 108a 0.4047 1.25
96a -6.0208 106a 0.1294 5.36
96a -6.0208 107a 0.3475 6.42
96a -6.0208 108a 0.4047 15.13
96a -6.0208 112a 0.7961 1.45
97a -5.9612 109a 0.5975 2.05
98a -5.8184 111a 0.7277 2.61

119 singlet∆E (eV): 5.85Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 107a 0.3475 1.56
97a -5.9612 110a 0.6280 1.51
98a -5.8184 113a 0.8617 2.05
98a -5.8184 114a 0.8854 1.59
98a -5.8184 115a 1.0093 2.84
98a -5.8184 116a 1.0347 1.13
98a -5.8184 117a 1.0934 1.51
100a -4.9390 117a 1.0934 10.2
100a -4.9390 118a 1.2222 1.37
100a -4.9390 119a 1.3116 7.68

120 singlet∆E (eV): 5.86Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 1.35
96a -6.0208 107a 0.3475 1.83
96a -6.0208 109a 0.5975 6.78
99a -5.6775 112a 0.7961 1.93
99a -5.6775 117a 1.0934 1.6
100a -4.9390 118a 1.2222 1.43
100a -4.9390 119a 1.3116 4.32
100a -4.9390 121a 1.3908 3.07
100a -4.9390 122a 1.4692 1.51
100a -4.9390 123a 1.5758 1.42

121 singlet∆E (eV): 5.86Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 104a -0.6564 4.48
91a -6.8329 105a -0.0684 2.68
93a -6.4237 105a -0.0684 19.98
94a -6.4077 105a -0.0684 35.14
97a -5.9612 110a 0.6280 4.88
98a -5.8184 113a 0.8617 1.31
99a -5.6775 111a 0.7277 1.45
99a -5.6775 113a 0.8617 1.18
99a -5.6775 114a 0.8854 1.34
101a -4.9289 120a 1.3210 1.47

122 singlet∆E (eV): 5.87Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 105a -0.0684 2.26
94a -6.4077 105a -0.0684 4.55
101a -4.9289 112a 0.7961 1.24
101a -4.9289 114a 0.8854 3.41
101a -4.9289 117a 1.0934 1.9
101a -4.9289 118a 1.2222 4.73
101a -4.9289 120a 1.3210 20.24
101a -4.9289 121a 1.3908 5
101a -4.9289 122a 1.4692 28.74
101a -4.9289 123a 1.5758 2.04

123 singlet∆E (eV): 5.87Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 104a -0.6564 1.58
91a -6.8329 105a -0.0684 1.79
91a -6.8329 115a 1.0093 1.19
92a -6.6545 109a 0.5975 1.68
92a -6.6545 110a 0.6280 1.38
93a -6.4237 105a -0.0684 7.81
94a -6.4077 105a -0.0684 9.07
96a -6.0208 107a 0.3475 2.35
96a -6.0208 109a 0.5975 2.01
97a -5.9612 109a 0.5975 1.04

124 singlet∆E (eV): 5.88Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 116a 1.0347 1.04
94a -6.4077 105a -0.0684 2.34
94a -6.4077 107a 0.3475 1.42
94a -6.4077 115a 1.0093 1.9
94a -6.4077 116a 1.0347 3.95
95a -6.1339 109a 0.5975 3.09
95a -6.1339 115a 1.0093 1.26
96a -6.0208 108a 0.4047 1.92
96a -6.0208 109a 0.5975 1.48
97a -5.9612 106a 0.1294 1.32

125 singlet∆E (eV): 5.88Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 104a -0.6564 1.38
93a -6.4237 105a -0.0684 18.31
93a -6.4237 114a 0.8854 1.04
93a -6.4237 115a 1.0093 3.69
94a -6.4077 105a -0.0684 6.36
94a -6.4077 116a 1.0347 1.87
95a -6.1339 107a 0.3475 3.25
96a -6.0208 109a 0.5975 6.31
96a -6.0208 110a 0.6280 4.98
96a -6.0208 111a 0.7277 1.9

126 singlet∆E (eV): 5.89Osc. strength : 4.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 105a -0.0684 6.69
93a -6.4237 106a 0.1294 4.04
93a -6.4237 107a 0.3475 1.37
93a -6.4237 115a 1.0093 1.51
93a -6.4237 116a 1.0347 1.48
93a -6.4237 117a 1.0934 1.11
94a -6.4077 105a -0.0684 1.22
95a -6.1339 108a 0.4047 1.93
95a -6.1339 113a 0.8617 1.11
95a -6.1339 115a 1.0093 1.05

127 singlet∆E (eV): 5.90Osc. strength : 7.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 104a -0.6564 2.1
91a -6.8329 105a -0.0684 2.36
93a -6.4237 105a -0.0684 33.25
94a -6.4077 105a -0.0684 9.33
95a -6.1339 107a 0.3475 3
96a -6.0208 109a 0.5975 1.84
96a -6.0208 110a 0.6280 6.07
96a -6.0208 111a 0.7277 2.29
96a -6.0208 115a 1.0093 1.22
97a -5.9612 110a 0.6280 2.38

128 singlet∆E (eV): 5.91Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 106a 0.1294 2.06
94a -6.4077 106a 0.1294 4.68
94a -6.4077 108a 0.4047 1.87
95a -6.1339 106a 0.1294 7.87
95a -6.1339 107a 0.3475 14.75
95a -6.1339 108a 0.4047 17.29
95a -6.1339 109a 0.5975 1.51
95a -6.1339 115a 1.0093 1.03
96a -6.0208 106a 0.1294 2.39
96a -6.0208 110a 0.6280 1.38

129 singlet∆E (eV): 5.91Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 106a 0.1294 1.46
93a -6.4237 105a -0.0684 1.46
93a -6.4237 115a 1.0093 3.54
95a -6.1339 108a 0.4047 2.29
95a -6.1339 109a 0.5975 1.11
95a -6.1339 115a 1.0093 1.06
95a -6.1339 116a 1.0347 1.33
96a -6.0208 108a 0.4047 1.52
96a -6.0208 110a 0.6280 5.08
96a -6.0208 113a 0.8617 1.02

130 singlet∆E (eV): 5.92Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 115a 1.0093 1.23
93a -6.4237 116a 1.0347 1.26
94a -6.4077 106a 0.1294 1.6
95a -6.1339 106a 0.1294 4.35
95a -6.1339 107a 0.3475 3.05
95a -6.1339 110a 0.6280 1.77
97a -5.9612 110a 0.6280 5.66
98a -5.8184 113a 0.8617 2.48
98a -5.8184 116a 1.0347 1.73
99a -5.6775 111a 0.7277 4.46

131 singlet∆E (eV): 5.93Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 105a -0.0684 5.4
93a -6.4237 115a 1.0093 4.79
93a -6.4237 116a 1.0347 3.67
93a -6.4237 117a 1.0934 1.84
94a -6.4077 105a -0.0684 1.65
94a -6.4077 115a 1.0093 1.45
95a -6.1339 109a 0.5975 1.13
95a -6.1339 115a 1.0093 1.88
96a -6.0208 110a 0.6280 1.38
97a -5.9612 107a 0.3475 1.43

132 singlet∆E (eV): 5.93Osc. strength : 9.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 115a 1.0093 5.87
94a -6.4077 114a 0.8854 1.02
94a -6.4077 116a 1.0347 5.94
94a -6.4077 117a 1.0934 1.51
95a -6.1339 108a 0.4047 5.49
95a -6.1339 116a 1.0347 3.03
96a -6.0208 107a 0.3475 1.37
97a -5.9612 107a 0.3475 2.32
97a -5.9612 108a 0.4047 1.74
97a -5.9612 109a 0.5975 3.3

133 singlet∆E (eV): 5.95Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 109a 0.5975 1.52
92a -6.6545 110a 0.6280 1.49
93a -6.4237 115a 1.0093 1.2
93a -6.4237 116a 1.0347 2.39
93a -6.4237 117a 1.0934 1.13
94a -6.4077 115a 1.0093 1.65
95a -6.1339 106a 0.1294 1.89
95a -6.1339 107a 0.3475 1.8
95a -6.1339 115a 1.0093 1.02
96a -6.0208 107a 0.3475 1.52

134 singlet∆E (eV): 5.95Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 106a 0.1294 1.16
93a -6.4237 115a 1.0093 2.27
93a -6.4237 116a 1.0347 1.08
95a -6.1339 106a 0.1294 2.32
95a -6.1339 107a 0.3475 14.87
95a -6.1339 108a 0.4047 8.05
95a -6.1339 109a 0.5975 1.11
95a -6.1339 110a 0.6280 3.07
95a -6.1339 111a 0.7277 2.74
95a -6.1339 114a 0.8854 1.77

135 singlet∆E (eV): 5.96Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 106a 0.1294 1.18
93a -6.4237 106a 0.1294 1.25
93a -6.4237 115a 1.0093 2.15
93a -6.4237 116a 1.0347 1.37
94a -6.4077 106a 0.1294 1.05
95a -6.1339 108a 0.4047 8.13
95a -6.1339 109a 0.5975 3.06
96a -6.0208 110a 0.6280 1.39
96a -6.0208 114a 0.8854 1.54
97a -5.9612 107a 0.3475 1.23

136 singlet∆E (eV): 5.97Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 109a 0.5975 2.96
92a -6.6545 116a 1.0347 1.16
95a -6.1339 107a 0.3475 3.26
95a -6.1339 108a 0.4047 2.48
95a -6.1339 109a 0.5975 8.22
95a -6.1339 110a 0.6280 3.84
95a -6.1339 116a 1.0347 1.53
96a -6.0208 107a 0.3475 1.75
96a -6.0208 109a 0.5975 1.62
96a -6.0208 110a 0.6280 3.09

137 singlet∆E (eV): 5.98Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 109a 0.5975 6.53
95a -6.1339 110a 0.6280 6.03
96a -6.0208 109a 0.5975 4.22
96a -6.0208 110a 0.6280 2.51
98a -5.8184 111a 0.7277 4.22
98a -5.8184 113a 0.8617 10.79
99a -5.6775 112a 0.7961 3.72
99a -5.6775 115a 1.0093 3.08
99a -5.6775 116a 1.0347 1.93
100a -4.9390 123a 1.5758 3.7

138 singlet∆E (eV): 5.99Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 106a 0.1294 6.72
95a -6.1339 106a 0.1294 1.03
95a -6.1339 107a 0.3475 6.54
95a -6.1339 108a 0.4047 5.71
95a -6.1339 111a 0.7277 1.05
96a -6.0208 109a 0.5975 1.15
96a -6.0208 110a 0.6280 2.67
96a -6.0208 113a 0.8617 1.1
97a -5.9612 109a 0.5975 1.67
97a -5.9612 111a 0.7277 3.91

139 singlet∆E (eV): 5.99Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 106a 0.1294 2.95
95a -6.1339 108a 0.4047 1.42
95a -6.1339 109a 0.5975 1.28
96a -6.0208 110a 0.6280 2.19
97a -5.9612 109a 0.5975 1.56
97a -5.9612 111a 0.7277 1.22
97a -5.9612 116a 1.0347 1.05
98a -5.8184 112a 0.7961 4.55
98a -5.8184 113a 0.8617 4.49
98a -5.8184 115a 1.0093 1.46

140 singlet∆E (eV): 6.00Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 105a -0.0684 1.31
92a -6.6545 106a 0.1294 15.12
92a -6.6545 107a 0.3475 1.71
92a -6.6545 110a 0.6280 1.08
96a -6.0208 110a 0.6280 1.23
97a -5.9612 108a 0.4047 2.34
97a -5.9612 113a 0.8617 1.84
98a -5.8184 111a 0.7277 3.5
98a -5.8184 112a 0.7961 5.53
98a -5.8184 114a 0.8854 1.04

141 singlet∆E (eV): 6.01Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 106a 0.1294 2.88
98a -5.8184 113a 0.8617 2.02
98a -5.8184 116a 1.0347 1.22
100a -4.9390 121a 1.3908 1.74
100a -4.9390 122a 1.4692 2.11
100a -4.9390 123a 1.5758 3.5
100a -4.9390 124a 1.6934 2.07
101a -4.9289 121a 1.3908 2.33
101a -4.9289 124a 1.6934 6.47
102a -4.9131 121a 1.3908 1.13

142 singlet∆E (eV): 6.02Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 106a 0.1294 1.93
94a -6.4077 116a 1.0347 3.86
95a -6.1339 109a 0.5975 5.83
95a -6.1339 110a 0.6280 4.99
95a -6.1339 115a 1.0093 1.61
96a -6.0208 110a 0.6280 1.93
96a -6.0208 114a 0.8854 2.44
97a -5.9612 113a 0.8617 1.57
98a -5.8184 111a 0.7277 6.13
98a -5.8184 112a 0.7961 6.31

143 singlet∆E (eV): 6.02Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 105a -0.0684 1.97
95a -6.1339 107a 0.3475 2.66
95a -6.1339 108a 0.4047 4.72
95a -6.1339 109a 0.5975 6.86
95a -6.1339 110a 0.6280 7.71
96a -6.0208 110a 0.6280 6.06
97a -5.9612 111a 0.7277 2.49
97a -5.9612 113a 0.8617 4.66
98a -5.8184 112a 0.7961 2.63
98a -5.8184 113a 0.8617 1.44

144 singlet∆E (eV): 6.03Osc. strength : 6.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -5.8184 112a 0.7961 2.29
99a -5.6775 116a 1.0347 2.18
100a -4.9390 123a 1.5758 3.05
101a -4.9289 119a 1.3116 7.76
101a -4.9289 120a 1.3210 1.88
101a -4.9289 121a 1.3908 2.04
101a -4.9289 122a 1.4692 5.46
101a -4.9289 123a 1.5758 49.05
101a -4.9289 124a 1.6934 2.64
101a -4.9289 125a 1.8085 1.75

145 singlet∆E (eV): 6.04Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 105a -0.0684 2.18
92a -6.6545 106a 0.1294 3.5
92a -6.6545 109a 0.5975 1.88
92a -6.6545 116a 1.0347 2.07
95a -6.1339 107a 0.3475 1.32
97a -5.9612 113a 0.8617 3.35
97a -5.9612 114a 0.8854 1.64
98a -5.8184 109a 0.5975 1.1
98a -5.8184 111a 0.7277 4.45
98a -5.8184 112a 0.7961 5.99

146 singlet∆E (eV): 6.05Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 106a 0.1294 20.76
92a -6.6545 107a 0.3475 1.46
92a -6.6545 109a 0.5975 3.22
95a -6.1339 109a 0.5975 3
96a -6.0208 109a 0.5975 1.78
96a -6.0208 113a 0.8617 2.01
96a -6.0208 115a 1.0093 1.48
96a -6.0208 116a 1.0347 1.07
97a -5.9612 113a 0.8617 5.25
97a -5.9612 114a 0.8854 2.28

147 singlet∆E (eV): 6.05Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 104a -0.6564 1.31
92a -6.6545 105a -0.0684 83.34
97a -5.9612 113a 0.8617 4.61
97a -5.9612 114a 0.8854 1.2

148 singlet∆E (eV): 6.06Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 106a 0.1294 5.23
92a -6.6545 109a 0.5975 1.52
96a -6.0208 109a 0.5975 1.06
96a -6.0208 110a 0.6280 2.48
97a -5.9612 111a 0.7277 2.37
97a -5.9612 114a 0.8854 1.43
98a -5.8184 112a 0.7961 5.94
99a -5.6775 114a 0.8854 1.87
99a -5.6775 115a 1.0093 5.46
99a -5.6775 117a 1.0934 1.95

149 singlet∆E (eV): 6.07Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 105a -0.0684 3.14
95a -6.1339 110a 0.6280 1.22
97a -5.9612 113a 0.8617 7.3
97a -5.9612 114a 0.8854 1.08
98a -5.8184 111a 0.7277 1.38
98a -5.8184 112a 0.7961 2.08
98a -5.8184 115a 1.0093 2.12
99a -5.6775 112a 0.7961 2.58
99a -5.6775 113a 0.8617 1.52
99a -5.6775 114a 0.8854 3.71

150 singlet∆E (eV): 6.08Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 113a 0.8617 1.39
97a -5.9612 112a 0.7961 1.29
97a -5.9612 113a 0.8617 4.54
97a -5.9612 116a 1.0347 1.04
98a -5.8184 115a 1.0093 1.44
99a -5.6775 114a 0.8854 1.74
99a -5.6775 115a 1.0093 1
99a -5.6775 116a 1.0347 1.04
100a -4.9390 121a 1.3908 11.98
100a -4.9390 122a 1.4692 5.58

151 singlet∆E (eV): 6.09Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 110a 0.6280 1.29
92a -6.6545 116a 1.0347 1.04
94a -6.4077 107a 0.3475 1.12
94a -6.4077 109a 0.5975 1.05
96a -6.0208 107a 0.3475 1.62
96a -6.0208 110a 0.6280 1.88
96a -6.0208 111a 0.7277 1.97
96a -6.0208 113a 0.8617 7.87
96a -6.0208 114a 0.8854 1.79
96a -6.0208 115a 1.0093 3.9

152 singlet∆E (eV): 6.10Osc. strength : 4.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 110a 0.6280 1.06
94a -6.4077 110a 0.6280 1.35
95a -6.1339 108a 0.4047 1.47
95a -6.1339 109a 0.5975 6.7
95a -6.1339 115a 1.0093 3.69
96a -6.0208 112a 0.7961 5.38
96a -6.0208 113a 0.8617 2.61
96a -6.0208 114a 0.8854 1.24
96a -6.0208 115a 1.0093 4.81
96a -6.0208 116a 1.0347 3.69

153 singlet∆E (eV): 6.11Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 110a 0.6280 1.76
96a -6.0208 113a 0.8617 1.88
97a -5.9612 109a 0.5975 1.97
97a -5.9612 111a 0.7277 6.13
97a -5.9612 113a 0.8617 7.85
97a -5.9612 115a 1.0093 5.32
98a -5.8184 116a 1.0347 5.95
99a -5.6775 116a 1.0347 8.09
99a -5.6775 118a 1.2222 1.25
100a -4.9390 125a 1.8085 1.13

154 singlet∆E (eV): 6.11Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4077 107a 0.3475 1.16
94a -6.4077 110a 0.6280 1.08
95a -6.1339 115a 1.0093 1.54
96a -6.0208 111a 0.7277 1.59
96a -6.0208 112a 0.7961 2.19
96a -6.0208 115a 1.0093 1.04
96a -6.0208 116a 1.0347 2.81
97a -5.9612 109a 0.5975 1.89
97a -5.9612 110a 0.6280 1.24
97a -5.9612 111a 0.7277 3.07

155 singlet∆E (eV): 6.13Osc. strength : 5.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4803 104a -0.6564 1.83
92a -6.6545 109a 0.5975 1.18
95a -6.1339 107a 0.3475 1.18
95a -6.1339 110a 0.6280 2.27
97a -5.9612 109a 0.5975 1.25
97a -5.9612 111a 0.7277 17.11
97a -5.9612 113a 0.8617 2.88
97a -5.9612 115a 1.0093 3.15
98a -5.8184 116a 1.0347 1.53
99a -5.6775 111a 0.7277 1.35

156 singlet∆E (eV): 6.14Osc. strength : 6.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 109a 0.5975 1.06
92a -6.6545 110a 0.6280 1.04
94a -6.4077 108a 0.4047 2.28
96a -6.0208 112a 0.7961 1.42
96a -6.0208 113a 0.8617 1.11
97a -5.9612 111a 0.7277 1.32
97a -5.9612 112a 0.7961 1.75
97a -5.9612 114a 0.8854 1.07
98a -5.8184 109a 0.5975 1.96
98a -5.8184 112a 0.7961 2.86

157 singlet∆E (eV): 6.15Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4803 104a -0.6564 4.71
95a -6.1339 109a 0.5975 1.82
95a -6.1339 110a 0.6280 2.6
96a -6.0208 113a 0.8617 3.5
97a -5.9612 113a 0.8617 2.91
97a -5.9612 115a 1.0093 2.45
97a -5.9612 116a 1.0347 1.71
97a -5.9612 117a 1.0934 2.05
99a -5.6775 115a 1.0093 2.75
99a -5.6775 116a 1.0347 2

158 singlet∆E (eV): 6.15Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4803 104a -0.6564 64.64
96a -6.0208 111a 0.7277 2.51
96a -6.0208 113a 0.8617 1.08
96a -6.0208 115a 1.0093 1.22
97a -5.9612 111a 0.7277 1.88
97a -5.9612 115a 1.0093 3.61
97a -5.9612 116a 1.0347 2.79
97a -5.9612 117a 1.0934 1.31
99a -5.6775 115a 1.0093 2.75
103a -4.6076 129a 2.1894 1.89

159 singlet∆E (eV): 6.16Osc. strength : 9.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4803 104a -0.6564 9.6
93a -6.4237 106a 0.1294 1.05
93a -6.4237 107a 0.3475 1.47
94a -6.4077 107a 0.3475 1.41
96a -6.0208 111a 0.7277 3
96a -6.0208 112a 0.7961 1.53
97a -5.9612 113a 0.8617 1.69
97a -5.9612 114a 0.8854 1.5
97a -5.9612 115a 1.0093 1.55
97a -5.9612 116a 1.0347 2.27

160 singlet∆E (eV): 6.17Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4077 107a 0.3475 3.89
94a -6.4077 108a 0.4047 2.64
95a -6.1339 113a 0.8617 1.25
96a -6.0208 113a 0.8617 1.17
96a -6.0208 116a 1.0347 1.07
97a -5.9612 111a 0.7277 2.12
97a -5.9612 112a 0.7961 7.43
97a -5.9612 116a 1.0347 8.36
98a -5.8184 114a 0.8854 2.1
98a -5.8184 115a 1.0093 2.55

161 singlet∆E (eV): 6.18Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4803 104a -0.6564 3.34
91a -6.8329 106a 0.1294 2.62
92a -6.6545 110a 0.6280 1.81
95a -6.1339 107a 0.3475 2
95a -6.1339 109a 0.5975 1.29
95a -6.1339 110a 0.6280 7.97
96a -6.0208 111a 0.7277 8.09
96a -6.0208 113a 0.8617 2.07
96a -6.0208 115a 1.0093 1.81
97a -5.9612 112a 0.7961 5.25

162 singlet∆E (eV): 6.18Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 106a 0.1294 5.54
93a -6.4237 106a 0.1294 1.26
93a -6.4237 107a 0.3475 2.08
93a -6.4237 108a 0.4047 2.93
93a -6.4237 109a 0.5975 1.79
94a -6.4077 106a 0.1294 2.63
94a -6.4077 108a 0.4047 3.92
94a -6.4077 109a 0.5975 1.48
95a -6.1339 107a 0.3475 2.58
95a -6.1339 110a 0.6280 1.75

163 singlet∆E (eV): 6.19Osc. strength : 8.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 106a 0.1294 5.33
91a -6.8329 109a 0.5975 1.45
92a -6.6545 108a 0.4047 2.39
92a -6.6545 109a 0.5975 3.37
92a -6.6545 110a 0.6280 5.03
92a -6.6545 115a 1.0093 1.84
93a -6.4237 106a 0.1294 3.39
94a -6.4077 107a 0.3475 12.04
94a -6.4077 108a 0.4047 6.48
95a -6.1339 110a 0.6280 1.03

164 singlet∆E (eV): 6.19Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 106a 0.1294 1.17
92a -6.6545 109a 0.5975 1.21
93a -6.4237 106a 0.1294 11.07
93a -6.4237 107a 0.3475 10.89
93a -6.4237 108a 0.4047 14.56
93a -6.4237 109a 0.5975 2.25
93a -6.4237 111a 0.7277 1.73
94a -6.4077 106a 0.1294 5.69
95a -6.1339 107a 0.3475 1.23
95a -6.1339 109a 0.5975 1.6

165 singlet∆E (eV): 6.20Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4803 104a -0.6564 1.47
91a -6.8329 105a -0.0684 1.22
93a -6.4237 106a 0.1294 4.07
94a -6.4077 106a 0.1294 5.2
94a -6.4077 107a 0.3475 1.13
94a -6.4077 108a 0.4047 35.25
94a -6.4077 112a 0.7961 1.67
95a -6.1339 111a 0.7277 1.01
95a -6.1339 114a 0.8854 1.44
96a -6.0208 113a 0.8617 3.53

166 singlet∆E (eV): 6.21Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 1.15
91a -6.8329 105a -0.0684 1.08
91a -6.8329 106a 0.1294 3.76
92a -6.6545 110a 0.6280 1.01
93a -6.4237 106a 0.1294 5.1
93a -6.4237 107a 0.3475 2.82
93a -6.4237 108a 0.4047 5.52
93a -6.4237 109a 0.5975 2.66
94a -6.4077 107a 0.3475 2.78
94a -6.4077 108a 0.4047 1.44

167 singlet∆E (eV): 6.22Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 106a 0.1294 15.44
92a -6.6545 106a 0.1294 1.28
92a -6.6545 109a 0.5975 5.44
93a -6.4237 108a 0.4047 1.76
95a -6.1339 111a 0.7277 5.36
95a -6.1339 112a 0.7961 1.02
95a -6.1339 117a 1.0934 1.48
96a -6.0208 112a 0.7961 7.9
100a -4.9390 122a 1.4692 4.38
100a -4.9390 123a 1.5758 1.11

168 singlet∆E (eV): 6.22Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 105a -0.0684 3.38
92a -6.6545 109a 0.5975 1.43
95a -6.1339 112a 0.7961 1.6
96a -6.0208 112a 0.7961 7.95
96a -6.0208 113a 0.8617 1.3
96a -6.0208 116a 1.0347 2.58
97a -5.9612 109a 0.5975 2.52
97a -5.9612 113a 0.8617 9.36
97a -5.9612 114a 0.8854 26.29
99a -5.6775 120a 1.3210 2.6

169 singlet∆E (eV): 6.23Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 105a -0.0684 2.99
91a -6.8329 106a 0.1294 3.09
92a -6.6545 106a 0.1294 1.51
92a -6.6545 109a 0.5975 7.44
92a -6.6545 110a 0.6280 1.18
92a -6.6545 113a 0.8617 1.62
92a -6.6545 114a 0.8854 1.95
93a -6.4237 107a 0.3475 1.77
94a -6.4077 107a 0.3475 4.95
94a -6.4077 110a 0.6280 1.42

170 singlet∆E (eV): 6.24Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 105a -0.0684 4.59
91a -6.8329 106a 0.1294 1.6
93a -6.4237 108a 0.4047 1.54
94a -6.4077 107a 0.3475 1.54
95a -6.1339 111a 0.7277 1.5
96a -6.0208 111a 0.7277 5.54
96a -6.0208 112a 0.7961 3.43
96a -6.0208 113a 0.8617 2.47
96a -6.0208 116a 1.0347 4
97a -5.9612 112a 0.7961 1.09

171 singlet∆E (eV): 6.24Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 105a -0.0684 1.96
93a -6.4237 107a 0.3475 1.17
93a -6.4237 108a 0.4047 2.28
95a -6.1339 116a 1.0347 1.45
96a -6.0208 111a 0.7277 2.4
96a -6.0208 112a 0.7961 2.87
96a -6.0208 113a 0.8617 1.7
97a -5.9612 111a 0.7277 1
97a -5.9612 112a 0.7961 3.78
97a -5.9612 114a 0.8854 1.17

172 singlet∆E (eV): 6.25Osc. strength : 5.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 1.26
91a -6.8329 106a 0.1294 8.41
93a -6.4237 107a 0.3475 2.72
94a -6.4077 109a 0.5975 2.36
94a -6.4077 110a 0.6280 1.01
95a -6.1339 113a 0.8617 2.88
96a -6.0208 111a 0.7277 1.77
96a -6.0208 113a 0.8617 2.08
96a -6.0208 116a 1.0347 8.11
97a -5.9612 112a 0.7961 5.68

173 singlet∆E (eV): 6.25Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.4077 108a 0.4047 3.95
96a -6.0208 112a 0.7961 6.23
97a -5.9612 112a 0.7961 9.99
97a -5.9612 116a 1.0347 2.16
98a -5.8184 116a 1.0347 1.68
99a -5.6775 120a 1.3210 1.1
101a -4.9289 122a 1.4692 3.13
101a -4.9289 126a 1.8512 1.7
101a -4.9289 127a 1.9350 2.98
101a -4.9289 131a 2.3282 1.34

174 singlet∆E (eV): 6.26Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 3.65
90a -7.1813 104a -0.6564 1.34
91a -6.8329 105a -0.0684 4.52
91a -6.8329 106a 0.1294 2
93a -6.4237 107a 0.3475 4.27
93a -6.4237 108a 0.4047 4.54
94a -6.4077 106a 0.1294 1.19
94a -6.4077 107a 0.3475 5.83
94a -6.4077 112a 0.7961 1.08
95a -6.1339 110a 0.6280 1.05

175 singlet∆E (eV): 6.27Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 5.18
91a -6.8329 105a -0.0684 3.46
91a -6.8329 106a 0.1294 2.16
94a -6.4077 107a 0.3475 11.41
94a -6.4077 110a 0.6280 1.14
96a -6.0208 113a 0.8617 1.65
96a -6.0208 116a 1.0347 5.34
97a -5.9612 111a 0.7277 3.78
97a -5.9612 114a 0.8854 2.68
97a -5.9612 115a 1.0093 5.06

176 singlet∆E (eV): 6.27Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 2.44
91a -6.8329 105a -0.0684 2.37
92a -6.6545 107a 0.3475 1.12
92a -6.6545 109a 0.5975 3.24
92a -6.6545 110a 0.6280 1.66
92a -6.6545 113a 0.8617 2.71
92a -6.6545 114a 0.8854 3.37
92a -6.6545 116a 1.0347 4.6
94a -6.4077 107a 0.3475 1.95
94a -6.4077 116a 1.0347 1.05

177 singlet∆E (eV): 6.28Osc. strength : 7.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 15.49
90a -7.1813 104a -0.6564 3.5
91a -6.8329 105a -0.0684 11.9
93a -6.4237 107a 0.3475 3.23
93a -6.4237 108a 0.4047 2.33
96a -6.0208 112a 0.7961 1.46
96a -6.0208 116a 1.0347 1.34
97a -5.9612 111a 0.7277 1.13
97a -5.9612 112a 0.7961 4.62
97a -5.9612 113a 0.8617 2.8

178 singlet∆E (eV): 6.28Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 2.93
90a -7.1813 104a -0.6564 2.33
91a -6.8329 105a -0.0684 9.72
91a -6.8329 106a 0.1294 1.06
93a -6.4237 107a 0.3475 1.3
93a -6.4237 108a 0.4047 3.12
94a -6.4077 108a 0.4047 1.44
95a -6.1339 111a 0.7277 15.15
95a -6.1339 112a 0.7961 1.25
95a -6.1339 114a 0.8854 1.76

179 singlet∆E (eV): 6.29Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 6.74
90a -7.1813 104a -0.6564 1.47
91a -6.8329 105a -0.0684 6.51
91a -6.8329 106a 0.1294 3.89
93a -6.4237 107a 0.3475 3.05
93a -6.4237 108a 0.4047 6.42
93a -6.4237 109a 0.5975 1.3
93a -6.4237 110a 0.6280 1.14
94a -6.4077 107a 0.3475 7.43
94a -6.4077 108a 0.4047 1.12

180 singlet∆E (eV): 6.29Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 4.39
91a -6.8329 106a 0.1294 2.32
92a -6.6545 108a 0.4047 1.56
93a -6.4237 106a 0.1294 1.01
93a -6.4237 107a 0.3475 1.04
93a -6.4237 108a 0.4047 1.73
94a -6.4077 106a 0.1294 1.06
94a -6.4077 107a 0.3475 8.2
94a -6.4077 108a 0.4047 5.06
94a -6.4077 110a 0.6280 1.44

181 singlet∆E (eV): 6.29Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 13.59
90a -7.1813 104a -0.6564 1.26
91a -6.8329 105a -0.0684 6.06
92a -6.6545 116a 1.0347 1.68
93a -6.4237 107a 0.3475 1.96
93a -6.4237 108a 0.4047 2.56
95a -6.1339 111a 0.7277 2.25
95a -6.1339 113a 0.8617 1.56
96a -6.0208 114a 0.8854 1.05
98a -5.8184 115a 1.0093 1.01

182 singlet∆E (eV): 6.30Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 105a -0.0684 1.82
91a -6.8329 106a 0.1294 1
92a -6.6545 109a 0.5975 1
92a -6.6545 113a 0.8617 1.17
92a -6.6545 114a 0.8854 1.1
92a -6.6545 116a 1.0347 2.37
93a -6.4237 107a 0.3475 6.17
93a -6.4237 108a 0.4047 5.55
95a -6.1339 111a 0.7277 14.02
95a -6.1339 112a 0.7961 1.73

183 singlet∆E (eV): 6.30Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 23.37
91a -6.8329 105a -0.0684 2.32
91a -6.8329 106a 0.1294 1.19
93a -6.4237 107a 0.3475 2.31
95a -6.1339 108a 0.4047 1.86
95a -6.1339 110a 0.6280 1.89
95a -6.1339 112a 0.7961 1.83
95a -6.1339 113a 0.8617 5.18
96a -6.0208 107a 0.3475 1.53
96a -6.0208 109a 0.5975 1.7

184 singlet∆E (eV): 6.31Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 116a 1.0347 1.09
93a -6.4237 108a 0.4047 2.85
95a -6.1339 113a 0.8617 1.65
96a -6.0208 111a 0.7277 1.1
96a -6.0208 114a 0.8854 2.31
100a -4.9390 127a 1.9350 4.42
101a -4.9289 121a 1.3908 1.73
101a -4.9289 124a 1.6934 9.74
101a -4.9289 125a 1.8085 2.64
101a -4.9289 126a 1.8512 27.5

185 singlet∆E (eV): 6.31Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 116a 1.0347 1.57
93a -6.4237 107a 0.3475 5.43
93a -6.4237 108a 0.4047 4.79
93a -6.4237 110a 0.6280 1.31
95a -6.1339 111a 0.7277 1.45
95a -6.1339 112a 0.7961 1.19
95a -6.1339 115a 1.0093 1.01
96a -6.0208 111a 0.7277 3.41
97a -5.9612 113a 0.8617 1.14
97a -5.9612 114a 0.8854 1.47

186 singlet∆E (eV): 6.32Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.0208 115a 1.0093 2.23
97a -5.9612 118a 1.2222 1.52
99a -5.6775 117a 1.0934 1.97
99a -5.6775 118a 1.2222 14.87
99a -5.6775 120a 1.3210 4.77
100a -4.9390 124a 1.6934 1.08
100a -4.9390 126a 1.8512 12.69
101a -4.9289 125a 1.8085 1.24
102a -4.9131 124a 1.6934 1.02
102a -4.9131 126a 1.8512 7.01

187 singlet∆E (eV): 6.32Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 3.26
94a -6.4077 109a 0.5975 1.14
94a -6.4077 110a 0.6280 1.8
95a -6.1339 113a 0.8617 2.51
96a -6.0208 114a 0.8854 1.23
97a -5.9612 116a 1.0347 2.94
98a -5.8184 117a 1.0934 2.68
99a -5.6775 118a 1.2222 7.84
99a -5.6775 120a 1.3210 1.53
99a -5.6775 121a 1.3908 1.74

188 singlet∆E (eV): 6.34Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 1.08
93a -6.4237 109a 0.5975 1.17
93a -6.4237 110a 0.6280 1.7
95a -6.1339 112a 0.7961 1.03
95a -6.1339 113a 0.8617 3.7
96a -6.0208 114a 0.8854 3.77
96a -6.0208 115a 1.0093 2.3
96a -6.0208 116a 1.0347 2.89
97a -5.9612 112a 0.7961 3.24
97a -5.9612 115a 1.0093 2.01

189 singlet∆E (eV): 6.35Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 110a 0.6280 1.57
95a -6.1339 114a 0.8854 5.85
95a -6.1339 115a 1.0093 2.95
96a -6.0208 114a 0.8854 3.05
96a -6.0208 115a 1.0093 1.55
96a -6.0208 116a 1.0347 2.5
97a -5.9612 111a 0.7277 1.89
97a -5.9612 117a 1.0934 1.33
98a -5.8184 117a 1.0934 1.13
98a -5.8184 118a 1.2222 4.38

190 singlet∆E (eV): 6.36Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -6.1339 113a 0.8617 1.04
95a -6.1339 114a 0.8854 1.56
96a -6.0208 115a 1.0093 3.74
97a -5.9612 111a 0.7277 1.03
99a -5.6775 118a 1.2222 1.31
99a -5.6775 119a 1.3116 1.96
99a -5.6775 120a 1.3210 5.72
100a -4.9390 128a 2.0249 1.54
101a -4.9289 119a 1.3116 1.02
101a -4.9289 123a 1.5758 1.19

191 singlet∆E (eV): 6.36Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.8329 110a 0.6280 1.14
93a -6.4237 109a 0.5975 15.47
93a -6.4237 110a 0.6280 15.58
94a -6.4077 107a 0.3475 1.26
94a -6.4077 109a 0.5975 3.15
94a -6.4077 110a 0.6280 1.03
95a -6.1339 112a 0.7961 1.16
95a -6.1339 113a 0.8617 3.44
96a -6.0208 111a 0.7277 1.37
96a -6.0208 115a 1.0093 5.75

192 singlet∆E (eV): 6.37Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 1.08
92a -6.6545 107a 0.3475 1.59
92a -6.6545 108a 0.4047 3.72
93a -6.4237 109a 0.5975 1.16
93a -6.4237 110a 0.6280 3.44
94a -6.4077 109a 0.5975 4.94
94a -6.4077 110a 0.6280 11.67
95a -6.1339 107a 0.3475 1.17
95a -6.1339 110a 0.6280 1.53
95a -6.1339 111a 0.7277 1.76

193 singlet∆E (eV): 6.39Osc. strength : 9.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.4237 107a 0.3475 1.26
93a -6.4237 109a 0.5975 9.29
93a -6.4237 110a 0.6280 5.65
94a -6.4077 109a 0.5975 1.26
94a -6.4077 110a 0.6280 5.1
95a -6.1339 107a 0.3475 1.08
95a -6.1339 114a 0.8854 7.46
95a -6.1339 115a 1.0093 1.38
95a -6.1339 116a 1.0347 2.72
96a -6.0208 115a 1.0093 1.09

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 107a 0.3475 1.2
92a -6.6545 108a 0.4047 1.16
93a -6.4237 107a 0.3475 2.42
95a -6.1339 113a 0.8617 10.93
95a -6.1339 114a 0.8854 17.81
96a -6.0208 113a 0.8617 2.35
96a -6.0208 114a 0.8854 2.48
96a -6.0208 115a 1.0093 1.1
97a -5.9612 115a 1.0093 3.19
97a -5.9612 117a 1.0934 1.48

195 singlet∆E (eV): 6.40Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.5721 104a -0.6564 1.07
93a -6.4237 109a 0.5975 4.54
93a -6.4237 110a 0.6280 1.27
94a -6.4077 109a 0.5975 1.72
94a -6.4077 110a 0.6280 1.5
95a -6.1339 111a 0.7277 3.92
95a -6.1339 112a 0.7961 5.96
95a -6.1339 113a 0.8617 3.68
95a -6.1339 114a 0.8854 1.16
95a -6.1339 115a 1.0093 2.86

196 singlet∆E (eV): 6.41Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 107a 0.3475 1.74
92a -6.6545 108a 0.4047 2.2
94a -6.4077 109a 0.5975 2.41
94a -6.4077 110a 0.6280 5.23
95a -6.1339 111a 0.7277 1.87
95a -6.1339 112a 0.7961 2.42
95a -6.1339 113a 0.8617 2.8
95a -6.1339 114a 0.8854 3.29
96a -6.0208 115a 1.0093 1.16
96a -6.0208 116a 1.0347 3.37

197 singlet∆E (eV): 6.41Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 107a 0.3475 4.07
92a -6.6545 108a 0.4047 6.27
92a -6.6545 110a 0.6280 1.26
94a -6.4077 109a 0.5975 1.12
94a -6.4077 110a 0.6280 1.36
95a -6.1339 113a 0.8617 2.76
95a -6.1339 115a 1.0093 1.03
98a -5.8184 118a 1.2222 3.62
98a -5.8184 119a 1.3116 2.42
99a -5.6775 119a 1.3116 7.48

198 singlet∆E (eV): 6.41Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.6545 107a 0.3475 6.02
92a -6.6545 108a 0.4047 23.36
92a -6.6545 110a 0.6280 3.23
92a -6.6545 116a 1.0347 1.43
95a -6.1339 112a 0.7961 3.72
95a -6.1339 113a 0.8617 1.13
95a -6.1339 114a 0.8854 2.04
95a -6.1339 115a 1.0093 2.49
96a -6.0208 116a 1.0347 1.75
97a -5.9612 114a 0.8854 1.46

199 singlet∆E (eV): 6.42Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 106a 0.1294 1.29
92a -6.6545 108a 0.4047 1.78
94a -6.4077 109a 0.5975 3.39
94a -6.4077 110a 0.6280 7.34
96a -6.0208 116a 1.0347 2.52
97a -5.9612 112a 0.7961 2.17
97a -5.9612 116a 1.0347 1.62
98a -5.8184 117a 1.0934 4.47
98a -5.8184 118a 1.2222 16.53
98a -5.8184 120a 1.3210 2.94

200 singlet∆E (eV): 6.43Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1813 106a 0.1294 1.87
90a -7.1813 107a 0.3475 1.13
92a -6.6545 107a 0.3475 1.67
92a -6.6545 108a 0.4047 3.02
95a -6.1339 116a 1.0347 1.04
98a -5.8184 118a 1.2222 7.75
99a -5.6775 121a 1.3908 2.28
100a -4.9390 124a 1.6934 3.77
100a -4.9390 125a 1.8085 6.75
100a -4.9390 126a 1.8512 4.59

Final results

Total Energy -1929.6129402 Eh
Final Single Point Energy -1929.55347985
CPCM Dielectric -0.91377395 Eh
Nuclear Repulsion 2602.89058399 Eh

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