GENERAL INFO

Title: /Principal_dataset/3o 3o-f-anion_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328560
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O2S2
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 C16 1.761016
S2 C14 1.760604
N3 H21 1.008776
N3 C17 1.371278
N3 H22 1.033571
N4 C11 1.376317
N4 H24 1.008402
N4 H23 1.028210
O5 C20 1.269128
O6 C10 1.267727
C7 C8 1.544344
C7 C9 1.518171
C7 H25 1.091329
C7 C19 1.517728
C8 H28 1.093203
C8 C27 1.532307
C8 H26 1.092235
C9 C11 1.391844
C9 C10 1.428105
C10 N12 1.370431
C11 N13 1.347507
N12 C14 1.333199
N13 C14 1.341701
N15 C17 1.350370
N15 C16 1.340947
C16 N18 1.334097
C17 C19 1.389921
N18 C20 1.367836
C19 C20 1.430560
C27 C30 1.522942
C27 C29 1.522168
C27 H31 1.098736
C29 H34 1.094457
C29 H33 1.095031
C29 H32 1.094383
C30 H36 1.094523
C30 H35 1.094977
C30 H37 1.094584

Solvation input

CPCM Dielectric -0.87289081Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1778.52991258 Eh
Nuclear Repulsion 2235.08768369 Eh
Electronic Energy -4013.61759627 Eh
One Electron Energy -6973.40414576 Eh
Two Electron Energy 2959.78654949 Eh
Potential Energy -3550.18667636 Eh
Kinetic Energy 1771.65676378 Eh
Virial Ratio 2.00387950

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x -12.91194 9.81012 -3.10182
y 16.23538 -11.49719 4.73819
z 22.13716 -16.49727 5.63989
μ [Debye] 20.31532

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 -65.360697 0.00 0 0.0000
1 singlet -65.223847 3.72 30035 332.950 1.35E-02 -3.50E-01 -7.68E-02 -1.39E-01 3.85E-01
2 singlet -65.216597 3.92 31626 316.199 6.15E-02 3.61E-01 -4.72E-01 -5.34E-01 8.00E-01
3 singlet -65.210319 4.09 33004 302.997 3.68E-02 5.89E-02 3.92E-01 -4.57E-01 6.05E-01
4 singlet -65.210256 4.09 33018 302.871 3.97E-02 -2.91E-02 5.17E-01 -3.57E-01 6.29E-01
5 singlet -65.208110 4.15 33489 298.612 3.49E-02 5.26E-01 -5.87E-03 2.56E-01 5.85E-01
6 singlet -65.205598 4.22 34040 293.775 1.93E-02 -4.22E-01 2.98E-02 8.82E-02 4.33E-01
7 singlet -65.204048 4.26 34380 290.868 4.75E-01 1.92 5.87E-01 7.00E-01 2.13
8 singlet -65.202007 4.32 34828 287.126 1.10E-02 -2.66E-01 -8.11E-02 -1.63E-01 3.22E-01
9 singlet -65.200941 4.35 35062 285.211 6.79E-02 7.07E-01 3.04E-01 2.09E-01 7.98E-01
10 singlet -65.199276 4.39 35428 282.269 9.52E-03 2.38E-01 1.10E-01 1.39E-01 2.97E-01
11 singlet -65.199045 4.40 35478 281.866 1.60E-04 -2.47E-02 -2.68E-02 1.23E-02 3.86E-02
12 singlet -65.197485 4.44 35821 279.171 8.46E-02 -6.64E-01 4.08E-01 4.11E-01 8.81E-01
13 singlet -65.195571 4.49 36241 275.935 3.29E-02 -3.93E-01 2.29E-01 3.02E-01 5.46E-01
14 singlet -65.193594 4.55 36675 272.671 3.46E-02 5.45E-02 -4.75E-01 2.85E-01 5.57E-01
15 singlet -65.193078 4.56 36788 271.832 1.40E-02 -7.79E-02 -2.33E-01 2.54E-01 3.53E-01
16 singlet -65.192980 4.56 36809 271.672 1.39E-02 -5.15E-02 2.92E-01 -1.91E-01 3.53E-01
17 singlet -65.191459 4.61 37143 269.231 6.41E-02 3.36E-01 -3.53E-01 -5.74E-01 7.53E-01
18 singlet -65.189538 4.66 37565 266.209 1.08E-02 5.09E-02 2.63E-01 -1.53E-01 3.08E-01
19 singlet -65.188657 4.68 37758 264.847 5.81E-03 3.21E-02 -2.22E-01 6.00E-03 2.25E-01
20 singlet -65.186828 4.73 38160 262.060 1.62E-02 -2.01E-01 -2.91E-01 -1.22E-01 3.74E-01
21 singlet -65.186383 4.74 38257 261.392 1.15E-02 -3.78E-02 -2.91E-01 1.11E-01 3.14E-01
22 singlet -65.185961 4.75 38350 260.760 9.57E-03 -2.45E-01 1.39E-01 -4.96E-02 2.86E-01
23 singlet -65.185684 4.76 38411 260.346 1.89E-02 -2.07E-01 1.13E-01 -3.25E-01 4.02E-01
24 singlet -65.185190 4.78 38519 259.614 5.39E-03 -4.84E-02 6.40E-02 1.99E-01 2.14E-01
25 singlet -65.184594 4.79 38650 258.736 1.68E-02 -1.93E-01 1.77E-01 2.72E-01 3.78E-01
26 singlet -65.184046 4.81 38770 257.933 9.43E-03 -7.20E-02 -1.69E-01 2.14E-01 2.83E-01
27 singlet -65.183661 4.82 38855 257.373 5.42E-02 -2.34E-01 3.98E-01 4.96E-01 6.78E-01
28 singlet -65.182354 4.85 39142 255.486 2.17E-02 5.97E-02 -2.07E-01 -3.68E-01 4.27E-01
29 singlet -65.182281 4.85 39157 255.382 4.73E-03 1.68E-01 -4.80E-04 1.06E-01 1.99E-01
30 singlet -65.181889 4.87 39243 254.822 7.88E-03 8.51E-02 2.13E-01 -1.14E-01 2.57E-01
31 singlet -65.181535 4.88 39321 254.319 3.05E-02 -2.12E-01 3.90E-01 -2.41E-01 5.06E-01
32 singlet -65.181423 4.88 39346 254.160 8.81E-04 5.54E-02 3.75E-02 5.37E-02 8.59E-02
33 singlet -65.180999 4.89 39439 253.559 6.83E-03 -1.76E-01 1.61E-01 5.13E-03 2.38E-01
34 singlet -65.179661 4.93 39732 251.686 3.57E-02 -3.27E-01 2.33E-01 3.66E-01 5.43E-01
35 singlet -65.177979 4.97 40102 249.368 1.04E-01 -8.59E-01 -2.67E-01 -2.22E-01 9.26E-01
36 singlet -65.177869 4.97 40126 249.218 3.94E-02 -4.81E-01 -1.86E-01 -2.37E-01 5.68E-01
37 singlet -65.177514 4.98 40204 248.735 5.86E-02 -6.05E-01 -3.01E-01 -1.52E-01 6.92E-01
38 singlet -65.175786 5.03 40583 246.411 4.33E-02 3.01E-01 -3.70E-01 -3.52E-01 5.93E-01
39 singlet -65.175160 5.05 40720 245.580 3.08E-02 -4.69E-01 -1.60E-01 -5.45E-02 4.99E-01
40 singlet -65.174239 5.07 40923 244.366 6.07E-03 6.13E-02 -1.38E-01 -1.60E-01 2.21E-01
41 singlet -65.172749 5.11 41250 242.429 3.05E-04 -7.64E-03 -3.38E-02 -3.52E-02 4.93E-02
42 singlet -65.171783 5.14 41462 241.190 4.10E-02 -3.19E-01 2.20E-01 -4.18E-01 5.71E-01
43 singlet -65.171454 5.15 41534 240.770 3.20E-03 -5.99E-02 -7.92E-02 -1.24E-01 1.59E-01
44 singlet -65.170964 5.16 41641 240.148 1.09E-03 1.20E-02 6.83E-02 6.21E-02 9.31E-02
45 singlet -65.170528 5.17 41737 239.598 5.52E-03 1.52E-01 9.62E-02 -1.04E-01 2.08E-01
46 singlet -65.170089 5.19 41833 239.046 3.05E-03 1.54E-01 -5.40E-03 8.78E-03 1.55E-01
47 singlet -65.169621 5.20 41936 238.460 2.92E-03 7.58E-02 -1.11E-01 6.81E-02 1.51E-01
48 singlet -65.169322 5.21 42002 238.088 1.75E-02 3.31E-01 1.48E-01 7.35E-02 3.71E-01
49 singlet -65.168914 5.22 42091 237.582 4.67E-03 -1.49E-01 -8.10E-02 8.81E-02 1.91E-01
50 singlet -65.168473 5.23 42188 237.036 1.39E-03 6.64E-03 8.73E-02 5.69E-02 1.04E-01
51 singlet -65.168354 5.23 42214 236.890 6.71E-03 -1.36E-01 1.79E-01 -4.10E-02 2.28E-01
52 singlet -65.167790 5.25 42338 236.197 8.97E-03 1.81E-02 -8.12E-02 -2.50E-01 2.64E-01
53 singlet -65.166953 5.27 42522 235.177 1.01E-02 -1.61E-02 -2.74E-01 -5.70E-02 2.80E-01
54 singlet -65.166541 5.28 42612 234.678 1.40E-02 6.82E-02 1.45E-01 2.88E-01 3.29E-01
55 singlet -65.166077 5.30 42714 234.118 1.42E-03 1.62E-02 9.02E-02 5.10E-02 1.04E-01
56 singlet -65.165689 5.31 42799 233.653 6.16E-02 -2.73E-01 -5.05E-01 3.79E-01 6.88E-01
57 singlet -65.165207 5.32 42905 233.076 2.19E-02 -1.28E-01 -2.11E-01 3.27E-01 4.10E-01
58 singlet -65.164506 5.34 43059 232.243 1.88E-02 -1.43E-01 -3.19E-01 1.44E-01 3.79E-01
59 singlet -65.164114 5.35 43145 231.781 1.26E-02 1.24E-01 -2.35E-01 -1.59E-01 3.10E-01
60 singlet -65.163911 5.35 43189 231.541 7.73E-03 -1.36E-01 -1.34E-01 1.49E-01 2.42E-01
61 singlet -65.163634 5.36 43250 231.216 7.05E-03 3.87E-02 2.15E-01 7.63E-02 2.31E-01
62 singlet -65.163498 5.37 43280 231.056 5.84E-03 6.59E-02 1.47E-01 -1.36E-01 2.10E-01
63 singlet -65.163091 5.38 43369 230.581 1.19E-02 -3.00E-01 1.43E-02 1.58E-02 3.01E-01
64 singlet -65.162804 5.38 43432 230.247 1.06E-02 -1.27E-01 -2.43E-01 7.39E-02 2.84E-01
65 singlet -65.162626 5.39 43471 230.039 8.89E-04 -6.08E-02 5.31E-02 -1.46E-02 8.20E-02
66 singlet -65.162256 5.40 43552 229.611 1.13E-02 -1.61E-01 -1.51E-01 -1.92E-01 2.93E-01
67 singlet -65.161889 5.41 43633 229.187 1.72E-03 2.42E-02 1.01E-01 -4.71E-02 1.14E-01
68 singlet -65.161680 5.42 43679 228.946 6.49E-04 -6.78E-02 -1.70E-02 -1.67E-03 6.99E-02
69 singlet -65.161256 5.43 43772 228.460 1.29E-02 -1.99E-01 -2.33E-01 -5.76E-02 3.12E-01
70 singlet -65.160966 5.43 43836 228.128 1.61E-02 2.24E-01 2.60E-01 -5.62E-02 3.48E-01
71 singlet -65.159974 5.46 44053 227.000 3.34E-04 4.82E-02 1.03E-02 -8.04E-03 5.00E-02
72 singlet -65.159563 5.47 44144 226.536 9.05E-03 5.22E-02 3.86E-02 2.51E-01 2.59E-01
73 singlet -65.159283 5.48 44205 226.221 1.06E-02 2.53E-01 2.44E-02 1.19E-01 2.81E-01
74 singlet -65.158939 5.49 44280 225.836 7.50E-03 9.28E-02 -2.13E-01 -4.14E-02 2.36E-01
75 singlet -65.158379 5.51 44403 225.211 3.10E-03 8.14E-02 -9.95E-02 8.05E-02 1.51E-01
76 singlet -65.157913 5.52 44506 224.693 1.43E-02 -1.55E-02 -2.55E-01 2.01E-01 3.25E-01
77 singlet -65.157518 5.53 44592 224.256 5.08E-03 4.47E-02 1.19E-01 1.45E-01 1.93E-01
78 singlet -65.157325 5.53 44635 224.043 1.01E-02 1.04E-01 2.44E-01 6.27E-02 2.73E-01
79 singlet -65.156907 5.55 44727 223.583 3.54E-03 -2.32E-03 -1.57E-01 -3.52E-02 1.61E-01
80 singlet -65.156800 5.55 44750 223.467 1.33E-03 3.33E-02 -6.83E-02 -6.33E-02 9.89E-02
81 singlet -65.156262 5.56 44868 222.878 8.90E-03 1.94E-01 -1.41E-01 8.55E-02 2.55E-01
82 singlet -65.155661 5.58 45000 222.225 1.05E-02 -1.27E-01 -2.47E-01 4.51E-03 2.78E-01
83 singlet -65.154855 5.60 45177 221.355 5.58E-02 -5.47E-01 -3.20E-01 -6.76E-02 6.38E-01
84 singlet -65.154565 5.61 45240 221.044 8.34E-02 -7.71E-01 -9.04E-02 -6.31E-02 7.79E-01
85 singlet -65.154291 5.62 45301 220.750 1.82E-02 3.17E-01 1.59E-01 7.82E-02 3.64E-01
86 singlet -65.153864 5.63 45394 220.294 8.82E-04 -6.10E-02 3.83E-02 -3.47E-02 8.00E-02
87 singlet -65.153722 5.63 45426 220.143 3.18E-02 2.60E-01 -9.62E-02 3.91E-01 4.80E-01
88 singlet -65.153240 5.65 45531 219.632 2.75E-02 8.69E-02 -4.28E-01 9.05E-02 4.46E-01
89 singlet -65.153092 5.65 45564 219.475 1.98E-02 -3.40E-01 2.68E-02 -1.64E-01 3.78E-01
90 singlet -65.152960 5.65 45593 219.335 1.01E-02 4.90E-02 1.11E-01 2.41E-01 2.70E-01
91 singlet -65.152364 5.67 45724 218.708 8.02E-03 1.98E-01 -1.25E-01 -5.12E-02 2.40E-01
92 singlet -65.152094 5.68 45783 218.425 8.68E-03 1.20E-01 -1.22E-01 -1.81E-01 2.49E-01
93 singlet -65.151586 5.69 45894 217.894 2.89E-02 4.13E-01 5.50E-02 1.82E-01 4.55E-01
94 singlet -65.151493 5.69 45915 217.798 1.09E-02 1.11E-01 -1.61E-02 -2.56E-01 2.80E-01
95 singlet -65.151032 5.71 46016 217.319 6.53E-03 -1.83E-01 -4.88E-02 -1.02E-01 2.16E-01
96 singlet -65.150856 5.71 46055 217.136 2.27E-03 8.03E-02 9.84E-02 9.07E-03 1.27E-01
97 singlet -65.150234 5.73 46191 216.495 7.23E-04 1.34E-02 6.81E-02 -1.79E-02 7.17E-02
98 singlet -65.149910 5.74 46262 216.162 1.35E-02 -2.48E-01 -1.17E-01 1.43E-01 3.10E-01
99 singlet -65.149713 5.74 46305 215.960 5.00E-03 1.46E-01 -1.19E-01 3.68E-03 1.88E-01
100 singlet -65.149248 5.75 46407 215.485 5.75E-03 -1.67E-01 -4.09E-02 -1.04E-01 2.01E-01
101 singlet -65.148643 5.77 46540 214.870 1.12E-02 -2.05E-01 -1.86E-01 5.22E-02 2.82E-01
102 singlet -65.148374 5.78 46599 214.598 2.16E-02 -2.54E-01 -2.88E-01 6.86E-02 3.90E-01
103 singlet -65.148272 5.78 46622 214.495 1.05E-02 2.00E-05 -2.71E-01 3.55E-02 2.73E-01
104 singlet -65.147678 5.80 46752 213.897 1.09E-02 -2.06E-01 -1.78E-01 -4.96E-02 2.77E-01
105 singlet -65.147584 5.80 46773 213.803 4.01E-02 3.22E-01 3.74E-02 -4.20E-01 5.31E-01
106 singlet -65.147333 5.81 46828 213.551 3.92E-02 4.40E-01 2.84E-01 -2.79E-02 5.25E-01
107 singlet -65.147036 5.81 46893 213.254 3.55E-03 -1.08E-01 6.35E-02 9.52E-02 1.57E-01
108 singlet -65.146723 5.82 46962 212.942 1.92E-02 2.82E-01 1.27E-01 1.96E-01 3.66E-01
109 singlet -65.146442 5.83 47023 212.663 3.29E-04 -1.51E-02 -4.13E-02 1.92E-02 4.79E-02
110 singlet -65.146293 5.83 47056 212.515 2.39E-02 7.98E-02 3.93E-01 -8.12E-02 4.09E-01
111 singlet -65.146032 5.84 47113 212.257 1.28E-02 3.25E-02 -2.36E-01 1.81E-01 2.99E-01
112 singlet -65.145774 5.85 47170 212.002 4.94E-02 -3.57E-02 -2.62E-01 5.24E-01 5.87E-01
113 singlet -65.145247 5.86 47285 211.484 9.75E-03 -2.47E-01 7.13E-02 4.01E-02 2.60E-01
114 singlet -65.145027 5.87 47334 211.267 8.51E-03 -1.36E-02 -2.42E-01 1.55E-02 2.43E-01
115 singlet -65.144596 5.88 47428 210.846 7.98E-03 9.39E-02 -1.74E-01 1.26E-01 2.35E-01
116 singlet -65.144370 5.89 47478 210.626 8.83E-03 1.60E-01 1.72E-02 1.87E-01 2.47E-01
117 singlet -65.144027 5.90 47553 210.292 5.70E-03 3.32E-03 -8.25E-02 -1.80E-01 1.98E-01
118 singlet -65.143823 5.90 47598 210.094 2.38E-03 -8.01E-02 -2.25E-03 -1.00E-01 1.28E-01
119 singlet -65.143536 5.91 47661 209.818 2.63E-02 1.00E-01 -3.26E-01 -2.54E-01 4.26E-01
120 singlet -65.143126 5.92 47751 209.422 5.80E-03 -1.44E-01 1.03E-01 9.29E-02 2.00E-01
121 singlet -65.142904 5.93 47800 209.209 3.53E-02 3.09E-01 -3.72E-01 9.31E-02 4.93E-01
122 singlet -65.142577 5.94 47871 208.895 2.63E-03 4.00E-02 1.06E-01 -7.19E-02 1.34E-01
123 singlet -65.142470 5.94 47895 208.792 3.85E-03 -3.60E-03 1.48E-01 -6.71E-02 1.62E-01
124 singlet -65.142365 5.94 47918 208.692 2.26E-02 2.50E-01 2.59E-01 -1.59E-01 3.94E-01
125 singlet -65.142101 5.95 47976 208.439 8.22E-03 8.54E-02 9.96E-03 2.21E-01 2.37E-01
126 singlet -65.141472 5.97 48114 207.842 3.02E-02 -2.66E-01 -3.11E-01 1.96E-01 4.55E-01
127 singlet -65.141226 5.97 48168 207.609 7.00E-02 3.40E-01 5.26E-01 -2.92E-01 6.91E-01
128 singlet -65.141066 5.98 48203 207.458 1.38E-02 -2.76E-01 -6.03E-02 1.21E-01 3.07E-01
129 singlet -65.140911 5.98 48237 207.311 1.65E-02 3.68E-02 -9.39E-02 3.20E-01 3.35E-01
130 singlet -65.140539 5.99 48319 206.961 7.76E-03 -1.15E-01 1.33E-01 -1.47E-01 2.29E-01
131 singlet -65.140395 5.99 48350 206.825 6.64E-03 1.79E-01 7.72E-02 -8.48E-02 2.12E-01
132 singlet -65.140263 6.00 48379 206.702 6.07E-03 -9.95E-02 -1.77E-01 7.06E-03 2.03E-01
133 singlet -65.140126 6.00 48409 206.573 4.23E-03 1.15E-01 1.15E-01 4.54E-02 1.69E-01
134 singlet -65.139770 6.01 48488 206.240 6.99E-03 -1.06E-02 -1.36E-01 -1.69E-01 2.17E-01
135 singlet -65.139627 6.02 48519 206.107 4.41E-03 -1.01E-01 -5.66E-02 1.27E-01 1.73E-01
136 singlet -65.139090 6.03 48637 205.608 3.00E-02 -3.66E-02 -3.95E-01 -2.13E-01 4.50E-01
137 singlet -65.138881 6.04 48683 205.414 1.43E-02 -3.08E-01 -4.25E-02 4.25E-03 3.11E-01
138 singlet -65.138606 6.04 48743 205.160 7.05E-03 1.29E-01 1.60E-02 -1.74E-01 2.18E-01
139 singlet -65.137969 6.06 48883 204.572 1.26E-02 2.22E-01 -1.84E-01 -4.45E-02 2.92E-01
140 singlet -65.137815 6.06 48917 204.432 2.32E-02 -2.08E-01 -2.07E-01 2.64E-01 3.95E-01
141 singlet -65.137378 6.08 49012 204.032 3.12E-03 -1.55E-02 1.04E-01 -9.93E-02 1.44E-01
142 singlet -65.137259 6.08 49039 203.923 2.48E-03 1.28E-01 6.04E-03 4.06E-03 1.29E-01
143 singlet -65.137089 6.08 49076 203.767 1.47E-02 2.84E-01 -1.03E-01 -8.45E-02 3.14E-01
144 singlet -65.136593 6.10 49185 203.317 1.28E-02 -1.46E-01 3.12E-02 -2.52E-01 2.93E-01
145 singlet -65.136333 6.11 49242 203.081 2.90E-02 1.43E-01 -1.32E-01 3.95E-01 4.40E-01
146 singlet -65.136156 6.11 49281 202.921 2.54E-03 -1.76E-02 -8.14E-02 1.00E-01 1.30E-01
147 singlet -65.135850 6.12 49348 202.645 1.12E-02 1.24E-01 2.03E-01 1.34E-01 2.73E-01
148 singlet -65.135732 6.12 49374 202.539 7.56E-04 6.92E-02 1.34E-02 -8.00E-03 7.09E-02
149 singlet -65.135095 6.14 49514 201.967 2.21E-03 1.16E-01 -3.10E-02 -1.20E-02 1.21E-01
150 singlet -65.134862 6.15 49565 201.758 1.54E-02 2.51E-01 -9.24E-02 1.75E-01 3.20E-01
151 singlet -65.134747 6.15 49590 201.655 6.90E-02 4.53E-01 -1.65E-01 4.74E-01 6.77E-01
152 singlet -65.134469 6.16 49651 201.408 1.43E-03 -4.10E-02 6.76E-02 -5.72E-02 9.76E-02
153 singlet -65.134300 6.16 49688 201.258 1.76E-02 -1.46E-01 -2.04E-02 3.07E-01 3.41E-01
154 singlet -65.133949 6.17 49765 200.946 2.77E-02 -2.80E-02 2.83E-01 -3.20E-01 4.28E-01
155 singlet -65.133598 6.18 49842 200.635 8.85E-03 9.73E-02 2.13E-01 -5.89E-02 2.41E-01
156 singlet -65.133296 6.19 49909 200.369 4.63E-02 5.78E-02 -3.92E-01 3.85E-01 5.53E-01
157 singlet -65.133095 6.19 49953 200.192 8.65E-02 4.42E-01 -2.26E-01 5.68E-01 7.55E-01
158 singlet -65.132808 6.20 50015 199.940 2.57E-02 3.33E-01 -8.23E-02 -2.27E-01 4.12E-01
159 singlet -65.132456 6.21 50093 199.632 1.49E-02 -1.37E-01 1.73E-01 -2.22E-01 3.13E-01
160 singlet -65.132399 6.21 50105 199.582 1.00E-03 -7.54E-02 -2.52E-02 -1.63E-02 8.11E-02
161 singlet -65.132010 6.22 50191 199.242 1.66E-02 5.59E-04 -2.32E-01 2.34E-01 3.30E-01
162 singlet -65.131127 6.25 50384 198.476 2.15E-03 2.94E-02 9.18E-02 6.92E-02 1.18E-01
163 singlet -65.130875 6.25 50440 198.258 1.05E-02 1.33E-01 2.23E-01 -3.12E-02 2.62E-01
164 singlet -65.130286 6.27 50569 197.751 4.07E-02 4.44E-01 1.90E-01 1.76E-01 5.15E-01
165 singlet -65.130263 6.27 50574 197.732 8.08E-03 1.59E-01 1.22E-01 -1.11E-01 2.29E-01
166 singlet -65.130030 6.28 50625 197.532 1.44E-03 -6.13E-02 4.43E-02 6.07E-02 9.70E-02
167 singlet -65.129930 6.28 50647 197.446 2.60E-02 3.70E-01 1.57E-01 -8.22E-02 4.11E-01
168 singlet -65.129376 6.29 50769 196.973 4.56E-02 1.00E-01 -2.35E-01 4.79E-01 5.43E-01
169 singlet -65.129312 6.30 50783 196.919 1.11E-02 1.85E-01 -7.67E-02 -1.78E-01 2.68E-01
170 singlet -65.129084 6.30 50833 196.725 1.81E-02 -2.05E-01 2.41E-01 -1.29E-01 3.42E-01
171 singlet -65.128674 6.31 50923 196.378 2.48E-02 -6.05E-02 3.95E-01 1.81E-02 4.00E-01
172 singlet -65.128284 6.32 51009 196.048 3.83E-03 9.20E-02 1.27E-01 -7.04E-03 1.57E-01
173 singlet -65.128100 6.33 51049 195.893 5.17E-03 4.95E-02 -8.82E-02 -1.51E-01 1.82E-01
174 singlet -65.127928 6.33 51087 195.748 9.48E-03 7.34E-02 1.85E-01 1.46E-01 2.47E-01
175 singlet -65.127671 6.34 51143 195.532 3.48E-03 -7.05E-02 1.17E-01 -5.99E-02 1.49E-01
176 singlet -65.127562 6.34 51167 195.441 1.72E-02 -1.57E-01 2.60E-01 1.36E-01 3.33E-01
177 singlet -65.127113 6.36 51266 195.065 8.38E-03 1.96E-01 -1.23E-01 6.23E-03 2.32E-01
178 singlet -65.126749 6.37 51345 194.762 4.25E-03 1.03E-01 -1.12E-01 -6.38E-02 1.65E-01
179 singlet -65.126607 6.37 51377 194.643 2.10E-02 4.44E-02 2.03E-01 -3.02E-01 3.67E-01
180 singlet -65.126424 6.37 51417 194.491 2.24E-04 2.83E-02 1.85E-02 -1.70E-02 3.79E-02
181 singlet -65.126114 6.38 51485 194.235 8.70E-03 -1.30E-01 1.95E-01 -2.16E-02 2.35E-01
182 singlet -65.125909 6.39 51530 194.065 1.96E-02 6.41E-02 2.96E-01 -1.83E-01 3.54E-01
183 singlet -65.125640 6.40 51589 193.843 1.82E-02 9.31E-02 1.78E-02 3.27E-01 3.41E-01
184 singlet -65.125507 6.40 51618 193.733 1.23E-03 8.44E-02 2.46E-02 1.13E-02 8.87E-02
185 singlet -65.125042 6.41 51720 193.351 5.37E-02 -1.90E-01 3.66E-01 -4.13E-01 5.84E-01
186 singlet -65.124594 6.42 51818 192.984 5.36E-02 6.22E-02 -3.04E-01 4.94E-01 5.83E-01
187 singlet -65.124320 6.43 51878 192.760 2.16E-02 1.92E-01 3.11E-01 -5.31E-02 3.70E-01
188 singlet -65.124157 6.44 51914 192.627 7.25E-03 2.40E-02 -1.24E-01 1.72E-01 2.14E-01
189 singlet -65.123740 6.45 52006 192.288 3.06E-03 2.91E-02 -6.07E-02 -1.21E-01 1.39E-01
190 singlet -65.123450 6.46 52069 192.054 5.09E-02 -3.09E-04 4.98E-01 -2.72E-01 5.67E-01
191 singlet -65.123357 6.46 52090 191.978 1.45E-02 -2.93E-02 2.59E-01 1.54E-01 3.03E-01
192 singlet -65.123013 6.47 52165 191.700 1.80E-02 2.57E-01 2.13E-01 -4.23E-02 3.37E-01
193 singlet -65.122894 6.47 52191 191.605 3.94E-02 2.23E-01 4.00E-01 -1.96E-01 4.98E-01
194 singlet -65.122695 6.48 52235 191.444 8.29E-02 2.18E-01 3.93E-01 -5.66E-01 7.23E-01
195 singlet -65.122491 6.48 52280 191.280 4.47E-03 3.94E-02 3.48E-02 -1.59E-01 1.67E-01
196 singlet -65.122105 6.49 52365 190.970 2.50E-03 -1.93E-02 -8.55E-02 8.97E-02 1.25E-01
197 singlet -65.121901 6.50 52409 190.808 3.11E-02 -2.81E-01 2.65E-01 -2.14E-01 4.42E-01
198 singlet -65.121609 6.51 52473 190.575 3.72E-02 4.64E-01 -1.17E-01 6.67E-02 4.83E-01
199 singlet -65.121411 6.51 52517 190.417 4.65E-04 -5.66E-03 2.18E-02 -4.90E-02 5.40E-02
200 singlet -65.121367 6.51 52527 190.382 2.99E-02 -1.06E-01 -3.34E-01 2.54E-01 4.33E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.72Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6419 94a 0.4911 5.06
92a -4.2503 93a 0.2244 87.03
92a -4.2503 95a 0.5411 4.29

2 singlet∆E (eV): 3.92Osc. strength : 6.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6419 93a 0.2244 28.18
91a -4.6419 95a 0.5411 4.37
92a -4.2503 94a 0.4911 57.67
92a -4.2503 95a 0.5411 2.57
92a -4.2503 96a 0.6387 1.55

3 singlet∆E (eV): 4.09Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 93a 0.2244 37.65
89a -4.7172 94a 0.4911 16.17
89a -4.7172 95a 0.5411 15.76
89a -4.7172 96a 0.6387 1.19
89a -4.7172 98a 0.9312 2.54
89a -4.7172 99a 0.9556 1.87
90a -4.7101 93a 0.2244 9.71
90a -4.7101 94a 0.4911 4.9
90a -4.7101 95a 0.5411 4.13
91a -4.6419 93a 0.2244 1.1

4 singlet∆E (eV): 4.09Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 93a 0.2244 8.37
89a -4.7172 94a 0.4911 7.93
90a -4.7101 93a 0.2244 36.42
90a -4.7101 94a 0.4911 29.43
90a -4.7101 95a 0.5411 3.38
90a -4.7101 96a 0.6387 3.15
90a -4.7101 97a 0.8420 3.2
90a -4.7101 99a 0.9556 1.59

5 singlet∆E (eV): 4.15Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.2255 93a 0.2244 2.59
91a -4.6419 94a 0.4911 6.57
91a -4.6419 98a 0.9312 1.71
92a -4.2503 93a 0.2244 7.14
92a -4.2503 94a 0.4911 4.64
92a -4.2503 95a 0.5411 66.37
92a -4.2503 96a 0.6387 2.09
92a -4.2503 97a 0.8420 2.38
92a -4.2503 99a 0.9556 1.2

6 singlet∆E (eV): 4.22Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6419 93a 0.2244 2.77
91a -4.6419 94a 0.4911 1.36
92a -4.2503 94a 0.4911 7.57
92a -4.2503 95a 0.5411 2.11
92a -4.2503 96a 0.6387 77.45
92a -4.2503 99a 0.9556 1.37

7 singlet∆E (eV): 4.26Osc. strength : 4.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6419 93a 0.2244 3.82
91a -4.6419 94a 0.4911 4.3
91a -4.6419 102a 1.1884 2.52
92a -4.2503 94a 0.4911 4.39
92a -4.2503 95a 0.5411 2.34
92a -4.2503 97a 0.8420 64.34
92a -4.2503 98a 0.9312 3.19
92a -4.2503 99a 0.9556 7.5

8 singlet∆E (eV): 4.32Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6419 93a 0.2244 55.43
91a -4.6419 97a 0.8420 1.03
92a -4.2503 94a 0.4911 18.8
92a -4.2503 95a 0.5411 4.36
92a -4.2503 96a 0.6387 8.5
92a -4.2503 97a 0.8420 4.91

9 singlet∆E (eV): 4.35Osc. strength : 6.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.2255 93a 0.2244 4.85
88a -5.2255 95a 0.5411 2.49
91a -4.6419 94a 0.4911 21.24
91a -4.6419 95a 0.5411 1.34
91a -4.6419 96a 0.6387 2.08
91a -4.6419 98a 0.9312 1.76
92a -4.2503 95a 0.5411 11.16
92a -4.2503 96a 0.6387 3.1
92a -4.2503 99a 0.9556 36.71
92a -4.2503 103a 1.2383 2.58

10 singlet∆E (eV): 4.39Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 96a 0.6387 1.57
89a -4.7172 97a 0.8420 27.81
89a -4.7172 99a 0.9556 14.36
89a -4.7172 102a 1.1884 9.24
89a -4.7172 103a 1.2383 6.45
89a -4.7172 104a 1.3197 4.04
89a -4.7172 105a 1.3524 1.48
90a -4.7101 97a 0.8420 15.2
90a -4.7101 99a 0.9556 7.25

11 singlet∆E (eV): 4.40Osc. strength : 1.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 97a 0.8420 12.27
89a -4.7172 98a 0.9312 2.84
89a -4.7172 99a 0.9556 5.62
89a -4.7172 100a 0.9900 1.67
89a -4.7172 102a 1.1884 2.8
90a -4.7101 97a 0.8420 18
90a -4.7101 98a 0.9312 10.68
90a -4.7101 99a 0.9556 7.44
90a -4.7101 100a 0.9900 6.18
90a -4.7101 102a 1.1884 21

12 singlet∆E (eV): 4.44Osc. strength : 8.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 1.68
88a -5.2255 94a 0.4911 3.02
91a -4.6419 93a 0.2244 1.06
91a -4.6419 95a 0.5411 20.76
91a -4.6419 99a 0.9556 5.21
92a -4.2503 94a 0.4911 1.64
92a -4.2503 96a 0.6387 1.75
92a -4.2503 97a 0.8420 1.64
92a -4.2503 98a 0.9312 53.02

13 singlet∆E (eV): 4.49Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 93a 0.2244 1.16
91a -4.6419 107a 1.5815 1.01
92a -4.2503 99a 0.9556 4.81
92a -4.2503 100a 0.9900 69.28
92a -4.2503 102a 1.1884 3.44
92a -4.2503 105a 1.3524 10.41
92a -4.2503 106a 1.4229 1.04

14 singlet∆E (eV): 4.55Osc. strength : 3.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 93a 0.2244 3.39
89a -4.7172 94a 0.4911 6.22
89a -4.7172 97a 0.8420 1.95
89a -4.7172 98a 0.9312 1.93
90a -4.7101 93a 0.2244 42.95
90a -4.7101 94a 0.4911 11.41
90a -4.7101 95a 0.5411 3.61
90a -4.7101 96a 0.6387 1.23
90a -4.7101 97a 0.8420 9.67
90a -4.7101 98a 0.9312 1.59

15 singlet∆E (eV): 4.56Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 93a 0.2244 40.34
89a -4.7172 94a 0.4911 7.47
89a -4.7172 95a 0.5411 10.32
89a -4.7172 97a 0.8420 1.27
89a -4.7172 98a 0.9312 7.52
89a -4.7172 99a 0.9556 8.77
89a -4.7172 104a 1.3197 1.46
90a -4.7101 93a 0.2244 3.01
90a -4.7101 94a 0.4911 5.58
90a -4.7101 95a 0.5411 1.72

16 singlet∆E (eV): 4.56Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6419 94a 0.4911 32.9
91a -4.6419 96a 0.6387 19.99
91a -4.6419 97a 0.8420 1.2
92a -4.2503 97a 0.8420 7.16
92a -4.2503 99a 0.9556 17.22
92a -4.2503 100a 0.9900 2.16
92a -4.2503 101a 1.1571 9.98

17 singlet∆E (eV): 4.61Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 1.07
88a -5.2255 94a 0.4911 2.69
88a -5.2255 102a 1.1884 1.21
90a -4.7101 96a 0.6387 2.58
91a -4.6419 96a 0.6387 4.54
91a -4.6419 97a 0.8420 33.43
91a -4.6419 98a 0.9312 1.16
92a -4.2503 102a 1.1884 25.7
92a -4.2503 103a 1.2383 6.07
92a -4.2503 104a 1.3197 1.51

18 singlet∆E (eV): 4.66Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.2255 93a 0.2244 2.68
91a -4.6419 94a 0.4911 5.57
91a -4.6419 95a 0.5411 11.68
91a -4.6419 96a 0.6387 17.62
91a -4.6419 98a 0.9312 4.46
91a -4.6419 106a 1.4229 2.55
92a -4.2503 93a 0.2244 1.23
92a -4.2503 95a 0.5411 1.03
92a -4.2503 97a 0.8420 3.87
92a -4.2503 98a 0.9312 4.6

19 singlet∆E (eV): 4.68Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -4.6419 93a 0.2244 2.73
91a -4.6419 94a 0.4911 4.49
91a -4.6419 95a 0.5411 48.73
91a -4.6419 96a 0.6387 3.21
91a -4.6419 99a 0.9556 2.63
91a -4.6419 103a 1.2383 1.15
92a -4.2503 97a 0.8420 1.81
92a -4.2503 98a 0.9312 12.77
92a -4.2503 101a 1.1571 11.47
92a -4.2503 103a 1.2383 1.58

20 singlet∆E (eV): 4.73Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 94a 0.4911 1.24
88a -5.2255 93a 0.2244 6.81
89a -4.7172 94a 0.4911 14.15
89a -4.7172 95a 0.5411 5.69
89a -4.7172 96a 0.6387 7.5
90a -4.7101 94a 0.4911 3.04
90a -4.7101 95a 0.5411 1.51
90a -4.7101 96a 0.6387 1.1
91a -4.6419 94a 0.4911 2
91a -4.6419 95a 0.5411 1.35

21 singlet∆E (eV): 4.74Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.2255 97a 0.8420 1.08
89a -4.7172 94a 0.4911 19.23
89a -4.7172 95a 0.5411 9.01
89a -4.7172 96a 0.6387 3.01
89a -4.7172 103a 1.2383 1.05
90a -4.7101 94a 0.4911 6.06
90a -4.7101 95a 0.5411 2.59
90a -4.7101 96a 0.6387 2.04
91a -4.6419 96a 0.6387 14.18
91a -4.6419 100a 0.9900 1.15

22 singlet∆E (eV): 4.75Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 1.05
88a -5.2255 93a 0.2244 7.32
88a -5.2255 95a 0.5411 1.01
89a -4.7172 95a 0.5411 1.79
89a -4.7172 96a 0.6387 5.99
90a -4.7101 94a 0.4911 17.04
90a -4.7101 96a 0.6387 26.36
90a -4.7101 97a 0.8420 2.1
90a -4.7101 99a 0.9556 1.01
90a -4.7101 100a 0.9900 1.46

23 singlet∆E (eV): 4.76Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 94a 0.4911 1.21
88a -5.2255 93a 0.2244 14.59
89a -4.7172 94a 0.4911 12.88
89a -4.7172 95a 0.5411 1.99
89a -4.7172 98a 0.9312 1.48
90a -4.7101 94a 0.4911 2.2
90a -4.7101 95a 0.5411 11.06
90a -4.7101 96a 0.6387 9.34
91a -4.6419 96a 0.6387 1.2
91a -4.6419 98a 0.9312 3.8

24 singlet∆E (eV): 4.78Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 95a 0.5411 19.4
89a -4.7172 96a 0.6387 1.13
90a -4.7101 94a 0.4911 3.97
90a -4.7101 95a 0.5411 50.71
90a -4.7101 96a 0.6387 6.2
90a -4.7101 98a 0.9312 3.15
90a -4.7101 100a 0.9900 1.49
90a -4.7101 102a 1.1884 1.25
90a -4.7101 103a 1.2383 1.73

25 singlet∆E (eV): 4.79Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 1.31
88a -5.2255 93a 0.2244 17.42
89a -4.7172 95a 0.5411 7.77
89a -4.7172 96a 0.6387 28.74
89a -4.7172 99a 0.9556 3.57
90a -4.7101 94a 0.4911 1.43
90a -4.7101 95a 0.5411 4.79
90a -4.7101 96a 0.6387 1.29
90a -4.7101 99a 0.9556 2.11
91a -4.6419 94a 0.4911 3.19

26 singlet∆E (eV): 4.81Osc. strength : 9.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 1.25
88a -5.2255 93a 0.2244 17.06
88a -5.2255 99a 0.9556 1.49
89a -4.7172 95a 0.5411 4.18
89a -4.7172 96a 0.6387 11.55
89a -4.7172 99a 0.9556 2.17
90a -4.7101 96a 0.6387 2.46
91a -4.6419 94a 0.4911 3.38
91a -4.6419 98a 0.9312 6.56
91a -4.6419 99a 0.9556 1.27

27 singlet∆E (eV): 4.82Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 9.31
88a -5.2255 93a 0.2244 3.95
88a -5.2255 94a 0.4911 1.77
88a -5.2255 96a 0.6387 1.77
89a -4.7172 95a 0.5411 3.38
89a -4.7172 96a 0.6387 2.1
90a -4.7101 94a 0.4911 1.15
90a -4.7101 96a 0.6387 5.39
91a -4.6419 96a 0.6387 2.96
91a -4.6419 97a 0.8420 2.19

28 singlet∆E (eV): 4.85Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 19.4
87a -5.4232 95a 0.5411 1.71
88a -5.2255 93a 0.2244 1.03
88a -5.2255 94a 0.4911 4.72
89a -4.7172 95a 0.5411 1.39
89a -4.7172 96a 0.6387 1.11
89a -4.7172 98a 0.9312 1.03
89a -4.7172 99a 0.9556 1.07
91a -4.6419 96a 0.6387 3.2
91a -4.6419 97a 0.8420 1.05

29 singlet∆E (eV): 4.85Osc. strength : 4.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 12.1
88a -5.2255 93a 0.2244 2.18
88a -5.2255 94a 0.4911 1.7
88a -5.2255 96a 0.6387 1.51
91a -4.6419 95a 0.5411 1.03
91a -4.6419 97a 0.8420 22.17
91a -4.6419 99a 0.9556 8.45
91a -4.6419 101a 1.1571 1.72
91a -4.6419 103a 1.2383 1.13
92a -4.2503 99a 0.9556 1.41

30 singlet∆E (eV): 4.87Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 3.48
89a -4.7172 95a 0.5411 1.12
89a -4.7172 98a 0.9312 1.65
91a -4.6419 96a 0.6387 1.82
91a -4.6419 100a 0.9900 20.48
91a -4.6419 102a 1.1884 2.48
91a -4.6419 105a 1.3524 3.28
92a -4.2503 101a 1.1571 2.97
92a -4.2503 102a 1.1884 9.4
92a -4.2503 103a 1.2383 10.49

31 singlet∆E (eV): 4.88Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 94a 0.4911 4.29
89a -4.7172 96a 0.6387 10.39
89a -4.7172 98a 0.9312 8.73
89a -4.7172 102a 1.1884 1.13
89a -4.7172 103a 1.2383 1.1
89a -4.7172 104a 1.3197 1.23
89a -4.7172 106a 1.4229 6.09
90a -4.7101 93a 0.2244 3.95
90a -4.7101 95a 0.5411 2.75
90a -4.7101 96a 0.6387 1.01

32 singlet∆E (eV): 4.88Osc. strength : 8.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 93a 0.2244 4.34
89a -4.7172 95a 0.5411 5.9
89a -4.7172 96a 0.6387 1.99
89a -4.7172 97a 0.8420 2.45
89a -4.7172 98a 0.9312 4.49
89a -4.7172 99a 0.9556 8.14
89a -4.7172 101a 1.1571 7.37
89a -4.7172 104a 1.3197 3.99
90a -4.7101 94a 0.4911 4.53
90a -4.7101 96a 0.6387 14.89

33 singlet∆E (eV): 4.89Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 3.27
89a -4.7172 96a 0.6387 4.27
89a -4.7172 98a 0.9312 2.13
89a -4.7172 106a 1.4229 1.33
90a -4.7101 93a 0.2244 1.15
90a -4.7101 96a 0.6387 4.75
90a -4.7101 97a 0.8420 1.52
90a -4.7101 99a 0.9556 1.92
90a -4.7101 101a 1.1571 2.79
90a -4.7101 106a 1.4229 1.08

34 singlet∆E (eV): 4.93Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7128 93a 0.2244 1.12
87a -5.4232 93a 0.2244 13.63
88a -5.2255 98a 0.9312 2.07
90a -4.7101 96a 0.6387 1.6
90a -4.7101 100a 0.9900 1.05
91a -4.6419 97a 0.8420 9.89
91a -4.6419 99a 0.9556 9.67
91a -4.6419 100a 0.9900 1.1
91a -4.6419 101a 1.1571 3
92a -4.2503 98a 0.9312 4.5

35 singlet∆E (eV): 4.97Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.2255 97a 0.8420 6.04
88a -5.2255 99a 0.9556 1.36
89a -4.7172 96a 0.6387 1.7
89a -4.7172 100a 0.9900 8.7
89a -4.7172 103a 1.2383 1.11
89a -4.7172 105a 1.3524 2.63
89a -4.7172 107a 1.5815 4.07
89a -4.7172 108a 1.7282 1.21
90a -4.7101 99a 0.9556 2.11
90a -4.7101 100a 0.9900 12.77

36 singlet∆E (eV): 4.97Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.2255 97a 0.8420 2.32
89a -4.7172 99a 0.9556 1.43
89a -4.7172 100a 0.9900 5.31
89a -4.7172 105a 1.3524 2.13
89a -4.7172 107a 1.5815 2
90a -4.7101 95a 0.5411 1.27
90a -4.7101 98a 0.9312 1.03
90a -4.7101 99a 0.9556 4.48
90a -4.7101 100a 0.9900 28.55
90a -4.7101 101a 1.1571 1.18

37 singlet∆E (eV): 4.98Osc. strength : 5.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -5.2255 97a 0.8420 3.09
89a -4.7172 98a 0.9312 1.31
89a -4.7172 99a 0.9556 1.48
89a -4.7172 100a 0.9900 31.77
89a -4.7172 105a 1.3524 16.03
89a -4.7172 107a 1.5815 2.15
90a -4.7101 101a 1.1571 1.07
90a -4.7101 107a 1.5815 3.53
90a -4.7101 108a 1.7282 1.04
91a -4.6419 102a 1.1884 5.12

38 singlet∆E (eV): 5.03Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 94a 0.4911 1.89
86a -5.7128 93a 0.2244 24.29
86a -5.7128 95a 0.5411 2.11
87a -5.4232 93a 0.2244 5.84
88a -5.2255 94a 0.4911 24.96
88a -5.2255 96a 0.6387 2.14
91a -4.6419 95a 0.5411 1.13
91a -4.6419 98a 0.9312 1.01
91a -4.6419 99a 0.9556 1.37
91a -4.6419 102a 1.1884 1.75

39 singlet∆E (eV): 5.05Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 94a 0.4911 2.78
88a -5.2255 95a 0.5411 3.16
88a -5.2255 97a 0.8420 2.35
89a -4.7172 100a 0.9900 1.17
91a -4.6419 97a 0.8420 1.15
91a -4.6419 98a 0.9312 32
91a -4.6419 100a 0.9900 4.75
91a -4.6419 102a 1.1884 3.49
92a -4.2503 99a 0.9556 1.76
92a -4.2503 101a 1.1571 4.01

40 singlet∆E (eV): 5.07Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7128 93a 0.2244 2.5
87a -5.4232 93a 0.2244 1.54
88a -5.2255 94a 0.4911 5.46
88a -5.2255 96a 0.6387 4.82
91a -4.6419 97a 0.8420 5.07
91a -4.6419 99a 0.9556 24.17
91a -4.6419 100a 0.9900 1.16
91a -4.6419 101a 1.1571 22.04
91a -4.6419 102a 1.1884 1.39
92a -4.2503 100a 0.9900 1.09

41 singlet∆E (eV): 5.11Osc. strength : 3.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 2.51
85a -5.7978 93a 0.2244 9.48
85a -5.7978 97a 0.8420 1.02
86a -5.7128 93a 0.2244 3.29
86a -5.7128 94a 0.4911 2.72
87a -5.4232 94a 0.4911 8.41
88a -5.2255 96a 0.6387 1.04
91a -4.6419 100a 0.9900 13.48
91a -4.6419 101a 1.1571 6.16
91a -4.6419 102a 1.1884 3.46

42 singlet∆E (eV): 5.14Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 2.18
85a -5.7978 93a 0.2244 15.87
85a -5.7978 95a 0.5411 1.03
86a -5.7128 93a 0.2244 1.38
86a -5.7128 94a 0.4911 4.82
87a -5.4232 94a 0.4911 5.1
88a -5.2255 94a 0.4911 1.22
88a -5.2255 95a 0.5411 1.93
88a -5.2255 96a 0.6387 1.4
88a -5.2255 97a 0.8420 1.92

43 singlet∆E (eV): 5.15Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 94a 0.4911 1.45
89a -4.7172 95a 0.5411 1.51
89a -4.7172 96a 0.6387 4.57
89a -4.7172 97a 0.8420 21.36
89a -4.7172 98a 0.9312 9.2
89a -4.7172 99a 0.9556 16.36
89a -4.7172 101a 1.1571 5.51
89a -4.7172 102a 1.1884 2.57
89a -4.7172 103a 1.2383 1.17
89a -4.7172 104a 1.3197 2.57

44 singlet∆E (eV): 5.16Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 93a 0.2244 3.23
86a -5.7128 93a 0.2244 2.1
87a -5.4232 94a 0.4911 2.67
88a -5.2255 94a 0.4911 4.19
89a -4.7172 98a 0.9312 3.05
89a -4.7172 101a 1.1571 1.99
90a -4.7101 96a 0.6387 3.65
90a -4.7101 97a 0.8420 3.26
90a -4.7101 98a 0.9312 1.86
90a -4.7101 99a 0.9556 3.17

45 singlet∆E (eV): 5.17Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 93a 0.2244 5.8
87a -5.4232 94a 0.4911 4.57
88a -5.2255 93a 0.2244 2.12
88a -5.2255 95a 0.5411 7.13
88a -5.2255 96a 0.6387 1.24
89a -4.7172 96a 0.6387 1.26
89a -4.7172 98a 0.9312 1.77
89a -4.7172 101a 1.1571 1.34
89a -4.7172 105a 1.3524 1.1
90a -4.7101 96a 0.6387 2.29

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 94a 0.4911 1.26
88a -5.2255 93a 0.2244 1.51
88a -5.2255 95a 0.5411 3.17
89a -4.7172 95a 0.5411 1.27
89a -4.7172 98a 0.9312 1.36
89a -4.7172 99a 0.9556 3.61
89a -4.7172 103a 1.2383 1.26
90a -4.7101 95a 0.5411 2.15
90a -4.7101 98a 0.9312 20.39
90a -4.7101 99a 0.9556 6.89

47 singlet∆E (eV): 5.20Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7128 93a 0.2244 1.09
89a -4.7172 97a 0.8420 3.2
89a -4.7172 98a 0.9312 6.41
89a -4.7172 100a 0.9900 2.73
89a -4.7172 102a 1.1884 1.41
89a -4.7172 103a 1.2383 1.37
89a -4.7172 106a 1.4229 1.12
90a -4.7101 95a 0.5411 2.53
90a -4.7101 96a 0.6387 1.32
90a -4.7101 97a 0.8420 10

48 singlet∆E (eV): 5.21Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 93a 0.2244 1.54
88a -5.2255 93a 0.2244 2.57
88a -5.2255 94a 0.4911 8.3
88a -5.2255 95a 0.5411 17.34
88a -5.2255 96a 0.6387 2.22
89a -4.7172 98a 0.9312 5.27
89a -4.7172 100a 0.9900 3.08
89a -4.7172 101a 1.1571 8.51
89a -4.7172 102a 1.1884 1.28
89a -4.7172 103a 1.2383 1.81

49 singlet∆E (eV): 5.22Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 94a 0.4911 1.59
86a -5.7128 93a 0.2244 17.27
87a -5.4232 93a 0.2244 2.69
87a -5.4232 94a 0.4911 1.23
87a -5.4232 95a 0.5411 1.89
88a -5.2255 94a 0.4911 13.72
88a -5.2255 95a 0.5411 10.36
89a -4.7172 96a 0.6387 1.5
89a -4.7172 98a 0.9312 2.1
89a -4.7172 100a 0.9900 3.3

50 singlet∆E (eV): 5.23Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -5.7128 93a 0.2244 2.15
88a -5.2255 95a 0.5411 3.83
88a -5.2255 96a 0.6387 7.67
88a -5.2255 99a 0.9556 1.28
89a -4.7172 98a 0.9312 1.84
89a -4.7172 100a 0.9900 1.09
89a -4.7172 101a 1.1571 7.23
89a -4.7172 103a 1.2383 1.81
91a -4.6419 98a 0.9312 2.44
91a -4.6419 99a 0.9556 1.44

51 singlet∆E (eV): 5.23Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 93a 0.2244 5.66
85a -5.7978 94a 0.4911 1.67
86a -5.7128 93a 0.2244 8.64
87a -5.4232 93a 0.2244 3.7
88a -5.2255 94a 0.4911 8.86
88a -5.2255 95a 0.5411 17.02
89a -4.7172 101a 1.1571 1.34
91a -4.6419 98a 0.9312 1.9
91a -4.6419 100a 0.9900 2.76
91a -4.6419 101a 1.1571 1.6

52 singlet∆E (eV): 5.25Osc. strength : 8.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 93a 0.2244 1.31
85a -5.7978 94a 0.4911 1.44
86a -5.7128 93a 0.2244 7.87
87a -5.4232 93a 0.2244 1.24
87a -5.4232 96a 0.6387 1.79
88a -5.2255 94a 0.4911 2.22
88a -5.2255 95a 0.5411 11.82
88a -5.2255 101a 1.1571 1.16
91a -4.6419 98a 0.9312 3.34
91a -4.6419 100a 0.9900 2.73

53 singlet∆E (eV): 5.27Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 1.38
87a -5.4232 95a 0.5411 1.25
88a -5.2255 96a 0.6387 2.77
89a -4.7172 97a 0.8420 4.18
89a -4.7172 100a 0.9900 1.76
89a -4.7172 102a 1.1884 1.02
89a -4.7172 104a 1.3197 2.79
90a -4.7101 94a 0.4911 1.89
90a -4.7101 97a 0.8420 4.85
90a -4.7101 100a 0.9900 4.52

54 singlet∆E (eV): 5.28Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 1.24
87a -5.4232 94a 0.4911 1.94
87a -5.4232 97a 0.8420 1.37
87a -5.4232 99a 0.9556 1.15
88a -5.2255 96a 0.6387 1.61
88a -5.2255 98a 0.9312 1.65
88a -5.2255 99a 0.9556 1.48
88a -5.2255 101a 1.1571 1.19
89a -4.7172 101a 1.1571 1.53
89a -4.7172 102a 1.1884 4.16

55 singlet∆E (eV): 5.30Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 93a 0.2244 1.29
87a -5.4232 93a 0.2244 2.58
87a -5.4232 94a 0.4911 2.11
88a -5.2255 96a 0.6387 50.5
89a -4.7172 102a 1.1884 1.46
90a -4.7101 102a 1.1884 1.04
91a -4.6419 101a 1.1571 7.49
91a -4.6419 102a 1.1884 4.36
91a -4.6419 103a 1.2383 4.77
91a -4.6419 104a 1.3197 3.18

56 singlet∆E (eV): 5.31Osc. strength : 6.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 94a 0.4911 1.56
84a -5.8743 93a 0.2244 7.62
85a -5.7978 93a 0.2244 21.22
87a -5.4232 94a 0.4911 30.54
87a -5.4232 96a 0.6387 2.9
88a -5.2255 95a 0.5411 2.82
88a -5.2255 96a 0.6387 2.77
88a -5.2255 97a 0.8420 5.1
91a -4.6419 102a 1.1884 2.91
91a -4.6419 105a 1.3524 4.29

57 singlet∆E (eV): 5.32Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 4.46
85a -5.7978 93a 0.2244 1.12
87a -5.4232 97a 0.8420 2.34
87a -5.4232 99a 0.9556 1.58
88a -5.2255 96a 0.6387 2.03
89a -4.7172 94a 0.4911 1.41
89a -4.7172 97a 0.8420 6.98
89a -4.7172 98a 0.9312 8.25
89a -4.7172 101a 1.1571 2.52
89a -4.7172 102a 1.1884 6.13

58 singlet∆E (eV): 5.34Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 28.02
84a -5.8743 94a 0.4911 1.06
84a -5.8743 96a 0.6387 1.22
87a -5.4232 94a 0.4911 11.41
87a -5.4232 96a 0.6387 9.32
88a -5.2255 95a 0.5411 1.35
88a -5.2255 99a 0.9556 1.89
89a -4.7172 98a 0.9312 1.53
89a -4.7172 100a 0.9900 1.03
89a -4.7172 102a 1.1884 2.62

59 singlet∆E (eV): 5.35Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 93a 0.2244 1.18
84a -5.8743 93a 0.2244 2.81
87a -5.4232 96a 0.6387 14.75
87a -5.4232 97a 0.8420 6.55
87a -5.4232 99a 0.9556 2.77
88a -5.2255 97a 0.8420 3.33
88a -5.2255 104a 1.3197 1.15
89a -4.7172 98a 0.9312 1.32
89a -4.7172 102a 1.1884 2.04
89a -4.7172 103a 1.2383 8.94

60 singlet∆E (eV): 5.35Osc. strength : 7.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 1.63
85a -5.7978 93a 0.2244 1.05
86a -5.7128 93a 0.2244 2.96
87a -5.4232 93a 0.2244 1.07
87a -5.4232 95a 0.5411 61.54
87a -5.4232 97a 0.8420 3.19
87a -5.4232 103a 1.2383 1.21
88a -5.2255 94a 0.4911 2.54
88a -5.2255 98a 0.9312 3.2
88a -5.2255 99a 0.9556 1.1

61 singlet∆E (eV): 5.36Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 2.45
85a -5.7978 93a 0.2244 1.56
87a -5.4232 96a 0.6387 8.6
88a -5.2255 97a 0.8420 1.14
89a -4.7172 101a 1.1571 1.12
89a -4.7172 103a 1.2383 2.7
89a -4.7172 105a 1.3524 1.75
90a -4.7101 98a 0.9312 1.3
90a -4.7101 99a 0.9556 14.82
90a -4.7101 100a 0.9900 1.84

62 singlet∆E (eV): 5.37Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 93a 0.2244 6.13
84a -5.8743 93a 0.2244 6.71
87a -5.4232 96a 0.6387 8.21
88a -5.2255 97a 0.8420 1.85
89a -4.7172 98a 0.9312 3.06
89a -4.7172 99a 0.9556 7.49
89a -4.7172 102a 1.1884 2.21
89a -4.7172 103a 1.2383 25.01
89a -4.7172 104a 1.3197 6.29
90a -4.7101 99a 0.9556 2.07

63 singlet∆E (eV): 5.38Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 9.52
87a -5.4232 94a 0.4911 1.26
87a -5.4232 97a 0.8420 1.75
88a -5.2255 97a 0.8420 6.04
88a -5.2255 99a 0.9556 2.94
89a -4.7172 98a 0.9312 1.38
89a -4.7172 101a 1.1571 2.35
89a -4.7172 102a 1.1884 4.21
89a -4.7172 104a 1.3197 2.02
90a -4.7101 102a 1.1884 2.45

64 singlet∆E (eV): 5.38Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 93a 0.2244 4.77
84a -5.8743 93a 0.2244 1.21
88a -5.2255 97a 0.8420 5.43
89a -4.7172 97a 0.8420 4.51
89a -4.7172 98a 0.9312 3.16
89a -4.7172 99a 0.9556 1.33
89a -4.7172 100a 0.9900 4.24
89a -4.7172 102a 1.1884 17.81
89a -4.7172 103a 1.2383 1.78
89a -4.7172 104a 1.3197 3.16

65 singlet∆E (eV): 5.39Osc. strength : 8.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 2.06
83a -5.9548 93a 0.2244 1.11
85a -5.7978 97a 0.8420 1.01
85a -5.7978 99a 0.9556 1.03
87a -5.4232 97a 0.8420 3.7
88a -5.2255 97a 0.8420 5.03
88a -5.2255 100a 0.9900 1.46
88a -5.2255 102a 1.1884 2.01
89a -4.7172 98a 0.9312 1.96
89a -4.7172 102a 1.1884 1.35

66 singlet∆E (eV): 5.40Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 95a 0.5411 1.24
87a -5.4232 96a 0.6387 1.68
88a -5.2255 96a 0.6387 1.32
88a -5.2255 97a 0.8420 2.57
88a -5.2255 100a 0.9900 6.01
88a -5.2255 105a 1.3524 1.14
89a -4.7172 100a 0.9900 4.39
89a -4.7172 102a 1.1884 4.81
89a -4.7172 103a 1.2383 1.81
89a -4.7172 105a 1.3524 2.79

67 singlet∆E (eV): 5.41Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 1.32
83a -5.9548 93a 0.2244 1.45
87a -5.4232 94a 0.4911 3.28
87a -5.4232 96a 0.6387 5.3
87a -5.4232 97a 0.8420 1.09
88a -5.2255 97a 0.8420 11.22
88a -5.2255 99a 0.9556 2.53
88a -5.2255 100a 0.9900 1.24
88a -5.2255 102a 1.1884 1.03
89a -4.7172 101a 1.1571 1.5

68 singlet∆E (eV): 5.42Osc. strength : 6.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 1.21
82a -6.0838 93a 0.2244 5.59
83a -5.9548 93a 0.2244 11.29
85a -5.7978 94a 0.4911 1.7
87a -5.4232 94a 0.4911 1.31
87a -5.4232 95a 0.5411 7.58
87a -5.4232 96a 0.6387 9.93
87a -5.4232 97a 0.8420 5.73
87a -5.4232 99a 0.9556 3.07
89a -4.7172 100a 0.9900 3.72

69 singlet∆E (eV): 5.43Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 2.33
83a -5.9548 93a 0.2244 3.76
87a -5.4232 94a 0.4911 1.15
87a -5.4232 95a 0.5411 2.03
87a -5.4232 96a 0.6387 5.69
87a -5.4232 97a 0.8420 3.24
87a -5.4232 99a 0.9556 1
88a -5.2255 99a 0.9556 2.4
88a -5.2255 103a 1.2383 1.04
89a -4.7172 100a 0.9900 8.86

70 singlet∆E (eV): 5.43Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 93a 0.2244 42.53
83a -5.9548 95a 0.5411 1.49
83a -5.9548 96a 0.6387 3.67
87a -5.4232 96a 0.6387 6.36
88a -5.2255 99a 0.9556 1.07
88a -5.2255 100a 0.9900 1.57
89a -4.7172 98a 0.9312 1.45
89a -4.7172 100a 0.9900 1.28
89a -4.7172 101a 1.1571 1.71
89a -4.7172 102a 1.1884 4.6

71 singlet∆E (eV): 5.46Osc. strength : 3.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 2.35
81a -6.1631 99a 0.9556 1.31
82a -6.0838 102a 1.1884 3.63
82a -6.0838 103a 1.2383 1.15
84a -5.8743 97a 0.8420 5.36
84a -5.8743 98a 0.9312 1.29
84a -5.8743 99a 0.9556 3.13
84a -5.8743 105a 1.3524 1.06
85a -5.7978 97a 0.8420 6.49
85a -5.7978 98a 0.9312 1.01

72 singlet∆E (eV): 5.47Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 1.33
82a -6.0838 93a 0.2244 12.04
82a -6.0838 97a 0.8420 1.67
82a -6.0838 102a 1.1884 1.16
84a -5.8743 94a 0.4911 1.45
85a -5.7978 94a 0.4911 4.32
87a -5.4232 97a 0.8420 1.72
88a -5.2255 97a 0.8420 1.44
88a -5.2255 98a 0.9312 1.34
88a -5.2255 99a 0.9556 1.18

73 singlet∆E (eV): 5.48Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 1.76
85a -5.7978 94a 0.4911 1.02
86a -5.7128 96a 0.6387 1.76
87a -5.4232 96a 0.6387 2.3
87a -5.4232 97a 0.8420 1.37
87a -5.4232 98a 0.9312 1.57
88a -5.2255 97a 0.8420 1.96
88a -5.2255 99a 0.9556 3.81
90a -4.7101 100a 0.9900 1.22
90a -4.7101 101a 1.1571 2

74 singlet∆E (eV): 5.49Osc. strength : 7.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 1.04
82a -6.0838 93a 0.2244 3.28
82a -6.0838 102a 1.1884 2.4
83a -5.9548 93a 0.2244 3.32
85a -5.7978 94a 0.4911 2.64
85a -5.7978 97a 0.8420 2.58
85a -5.7978 99a 0.9556 1.2
87a -5.4232 95a 0.5411 1.45
87a -5.4232 97a 0.8420 1.92
88a -5.2255 99a 0.9556 2.86

75 singlet∆E (eV): 5.51Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 4.11
81a -6.1631 99a 0.9556 2.54
81a -6.1631 102a 1.1884 1.9
81a -6.1631 103a 1.2383 1.8
82a -6.0838 93a 0.2244 1.86
82a -6.0838 97a 0.8420 9.31
82a -6.0838 99a 0.9556 5.79
82a -6.0838 103a 1.2383 1.61
82a -6.0838 104a 1.3197 1.01
83a -5.9548 97a 0.8420 3.24

76 singlet∆E (eV): 5.52Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 20.83
81a -6.1631 95a 0.5411 1.02
82a -6.0838 93a 0.2244 1
82a -6.0838 94a 0.4911 3.92
84a -5.8743 96a 0.6387 2.37
85a -5.7978 94a 0.4911 1
85a -5.7978 95a 0.5411 1.11
86a -5.7128 94a 0.4911 11.24
87a -5.4232 100a 0.9900 1.99
88a -5.2255 97a 0.8420 4.81

77 singlet∆E (eV): 5.53Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 102a 1.1884 1.59
82a -6.0838 93a 0.2244 6.75
82a -6.0838 97a 0.8420 8.01
82a -6.0838 98a 0.9312 1.87
82a -6.0838 99a 0.9556 4.6
82a -6.0838 100a 0.9900 1.23
82a -6.0838 102a 1.1884 1.79
83a -5.9548 97a 0.8420 1.69
84a -5.8743 102a 1.1884 1.72
85a -5.7978 94a 0.4911 1.3

78 singlet∆E (eV): 5.53Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 1.95
82a -6.0838 93a 0.2244 9.03
82a -6.0838 94a 0.4911 1.35
82a -6.0838 97a 0.8420 1.99
84a -5.8743 97a 0.8420 1.18
85a -5.7978 94a 0.4911 3.43
86a -5.7128 94a 0.4911 5.88
86a -5.7128 96a 0.6387 1.06
87a -5.4232 97a 0.8420 2.99
87a -5.4232 100a 0.9900 1.88

79 singlet∆E (eV): 5.55Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 3.82
83a -5.9548 93a 0.2244 1.42
85a -5.7978 93a 0.2244 1.56
86a -5.7128 94a 0.4911 3.55
86a -5.7128 95a 0.5411 3.56
86a -5.7128 96a 0.6387 1.75
87a -5.4232 99a 0.9556 1.78
88a -5.2255 98a 0.9312 13.21
88a -5.2255 99a 0.9556 4.66
88a -5.2255 100a 0.9900 1.1

80 singlet∆E (eV): 5.55Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 1.75
85a -5.7978 94a 0.4911 1.31
86a -5.7128 96a 0.6387 1.82
88a -5.2255 97a 0.8420 1
88a -5.2255 98a 0.9312 4.74
88a -5.2255 100a 0.9900 1.1
89a -4.7172 99a 0.9556 4.01
89a -4.7172 101a 1.1571 8.19
89a -4.7172 102a 1.1884 1.26
89a -4.7172 104a 1.3197 9.84

81 singlet∆E (eV): 5.56Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 1.26
86a -5.7128 94a 0.4911 1.7
86a -5.7128 95a 0.5411 7.74
86a -5.7128 96a 0.6387 12.05
87a -5.4232 94a 0.4911 1.31
87a -5.4232 100a 0.9900 1.16
88a -5.2255 98a 0.9312 10.2
88a -5.2255 99a 0.9556 17.19
88a -5.2255 100a 0.9900 5.66
88a -5.2255 101a 1.1571 1.52

82 singlet∆E (eV): 5.58Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 93a 0.2244 2.43
85a -5.7978 93a 0.2244 1.45
86a -5.7128 93a 0.2244 1.21
86a -5.7128 94a 0.4911 1.87
86a -5.7128 95a 0.5411 8.61
87a -5.4232 94a 0.4911 1.27
87a -5.4232 97a 0.8420 1.07
88a -5.2255 97a 0.8420 2.07
88a -5.2255 98a 0.9312 2.92
88a -5.2255 99a 0.9556 8.06

83 singlet∆E (eV): 5.60Osc. strength : 5.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 2.08
85a -5.7978 93a 0.2244 4.69
85a -5.7978 95a 0.5411 1.65
86a -5.7128 93a 0.2244 5.76
86a -5.7128 94a 0.4911 10.8
86a -5.7128 95a 0.5411 8.92
86a -5.7128 96a 0.6387 1.21
86a -5.7128 97a 0.8420 1.12
87a -5.4232 98a 0.9312 1.84
87a -5.4232 99a 0.9556 6.31

84 singlet∆E (eV): 5.61Osc. strength : 8.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 1.91
85a -5.7978 94a 0.4911 1.15
86a -5.7128 95a 0.5411 5.46
86a -5.7128 96a 0.6387 1.88
87a -5.4232 97a 0.8420 3.11
87a -5.4232 100a 0.9900 6.35
87a -5.4232 105a 1.3524 1.25
88a -5.2255 100a 0.9900 2.7
89a -4.7172 105a 1.3524 1.94
90a -4.7101 101a 1.1571 2.49

85 singlet∆E (eV): 5.62Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 97a 0.8420 1.36
86a -5.7128 94a 0.4911 2.69
86a -5.7128 95a 0.5411 9.58
86a -5.7128 96a 0.6387 2.57
86a -5.7128 97a 0.8420 1.27
87a -5.4232 97a 0.8420 5.39
87a -5.4232 99a 0.9556 1.77
87a -5.4232 100a 0.9900 1.9
87a -5.4232 101a 1.1571 1.44
88a -5.2255 97a 0.8420 2.62

86 singlet∆E (eV): 5.63Osc. strength : 8.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 93a 0.2244 1.04
85a -5.7978 96a 0.6387 1.4
86a -5.7128 94a 0.4911 3.53
86a -5.7128 95a 0.5411 1.68
86a -5.7128 96a 0.6387 3.74
86a -5.7128 97a 0.8420 5.87
87a -5.4232 100a 0.9900 2.6
88a -5.2255 100a 0.9900 5.31
88a -5.2255 102a 1.1884 2.31
89a -4.7172 105a 1.3524 5.78

87 singlet∆E (eV): 5.63Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 17.28
82a -6.0838 93a 0.2244 1.07
82a -6.0838 94a 0.4911 4.1
85a -5.7978 94a 0.4911 1.89
85a -5.7978 96a 0.6387 1.23
86a -5.7128 94a 0.4911 8.89
86a -5.7128 97a 0.8420 3.43
87a -5.4232 97a 0.8420 2.07
87a -5.4232 100a 0.9900 5.89
88a -5.2255 98a 0.9312 2.14

88 singlet∆E (eV): 5.65Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 4.72
82a -6.0838 94a 0.4911 1.17
84a -5.8743 94a 0.4911 1.63
84a -5.8743 95a 0.5411 2.34
86a -5.7128 94a 0.4911 7.14
86a -5.7128 95a 0.5411 6.78
86a -5.7128 96a 0.6387 2.65
87a -5.4232 98a 0.9312 4.31
87a -5.4232 100a 0.9900 2.57
88a -5.2255 98a 0.9312 14.41

89 singlet∆E (eV): 5.65Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 96a 0.6387 2.27
86a -5.7128 94a 0.4911 4.43
86a -5.7128 96a 0.6387 3.11
86a -5.7128 97a 0.8420 3.36
87a -5.4232 97a 0.8420 1.9
87a -5.4232 98a 0.9312 4.02
87a -5.4232 100a 0.9900 6.12
88a -5.2255 98a 0.9312 3.92
88a -5.2255 99a 0.9556 2.68
88a -5.2255 100a 0.9900 1.24

90 singlet∆E (eV): 5.65Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 93a 0.2244 1.13
85a -5.7978 94a 0.4911 3.64
85a -5.7978 96a 0.6387 1.84
86a -5.7128 94a 0.4911 1.1
86a -5.7128 97a 0.8420 1.41
87a -5.4232 97a 0.8420 1.24
88a -5.2255 100a 0.9900 3.27
89a -4.7172 101a 1.1571 2.4
89a -4.7172 104a 1.3197 1.37
89a -4.7172 105a 1.3524 5.88

91 singlet∆E (eV): 5.67Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 2.14
84a -5.8743 94a 0.4911 3.18
85a -5.7978 93a 0.2244 2.31
85a -5.7978 94a 0.4911 12.42
85a -5.7978 95a 0.5411 6.41
85a -5.7978 96a 0.6387 1.48
86a -5.7128 93a 0.2244 2.14
86a -5.7128 94a 0.4911 2.35
86a -5.7128 95a 0.5411 7.54
86a -5.7128 96a 0.6387 6.13

92 singlet∆E (eV): 5.68Osc. strength : 8.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 1.11
84a -5.8743 93a 0.2244 1.31
84a -5.8743 94a 0.4911 1
85a -5.7978 94a 0.4911 5.88
85a -5.7978 96a 0.6387 2.77
86a -5.7128 94a 0.4911 1.62
86a -5.7128 95a 0.5411 3.85
86a -5.7128 96a 0.6387 8.86
86a -5.7128 99a 0.9556 2.35
87a -5.4232 98a 0.9312 2.35

93 singlet∆E (eV): 5.69Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 1.91
81a -6.1631 97a 0.8420 1.08
81a -6.1631 99a 0.9556 1.45
84a -5.8743 94a 0.4911 2.16
84a -5.8743 97a 0.8420 1.43
84a -5.8743 100a 0.9900 1.36
84a -5.8743 105a 1.3524 2.58
84a -5.8743 107a 1.5815 1.17
85a -5.7978 93a 0.2244 1.44
85a -5.7978 94a 0.4911 2.89

94 singlet∆E (eV): 5.69Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 4.05
81a -6.1631 99a 0.9556 2.92
81a -6.1631 105a 1.3524 1.07
81a -6.1631 107a 1.5815 1.48
82a -6.0838 102a 1.1884 1.14
83a -5.9548 97a 0.8420 2.06
83a -5.9548 105a 1.3524 1.18
84a -5.8743 96a 0.6387 1.03
84a -5.8743 97a 0.8420 1.67
84a -5.8743 99a 0.9556 2.28

95 singlet∆E (eV): 5.71Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 100a 0.9900 1.17
83a -5.9548 105a 1.3524 1.06
84a -5.8743 96a 0.6387 4.1
85a -5.7978 94a 0.4911 2.91
85a -5.7978 95a 0.5411 7.59
85a -5.7978 96a 0.6387 11.51
85a -5.7978 100a 0.9900 1.63
86a -5.7128 94a 0.4911 1.97
86a -5.7128 99a 0.9556 1.05
86a -5.7128 100a 0.9900 1.13

96 singlet∆E (eV): 5.71Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 1.15
82a -6.0838 97a 0.8420 2.8
82a -6.0838 99a 0.9556 1.15
83a -5.9548 94a 0.4911 1.56
83a -5.9548 97a 0.8420 9.69
83a -5.9548 99a 0.9556 2.97
83a -5.9548 100a 0.9900 4.25
83a -5.9548 104a 1.3197 1.22
83a -5.9548 105a 1.3524 6.41
83a -5.9548 107a 1.5815 2.47

97 singlet∆E (eV): 5.73Osc. strength : 7.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 94a 0.4911 1.44
84a -5.8743 95a 0.5411 1.21
85a -5.7978 94a 0.4911 1.53
85a -5.7978 95a 0.5411 2.15
85a -5.7978 97a 0.8420 2.33
86a -5.7128 96a 0.6387 21.21
87a -5.4232 96a 0.6387 2.98
87a -5.4232 98a 0.9312 2.29
87a -5.4232 100a 0.9900 1.63
88a -5.2255 99a 0.9556 4.44

98 singlet∆E (eV): 5.74Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 1.36
81a -6.1631 99a 0.9556 1.02
82a -6.0838 93a 0.2244 3.5
83a -5.9548 97a 0.8420 3.34
83a -5.9548 99a 0.9556 1.11
83a -5.9548 105a 1.3524 1.2
85a -5.7978 94a 0.4911 8.48
85a -5.7978 95a 0.5411 26.8
85a -5.7978 96a 0.6387 2.05
86a -5.7128 94a 0.4911 1.93

99 singlet∆E (eV): 5.74Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 1.33
82a -6.0838 93a 0.2244 3.24
84a -5.8743 93a 0.2244 1.86
84a -5.8743 94a 0.4911 53.04
84a -5.8743 95a 0.5411 6.38
84a -5.8743 96a 0.6387 3.57
84a -5.8743 99a 0.9556 1.31
84a -5.8743 100a 0.9900 1.13
85a -5.7978 94a 0.4911 2.68
85a -5.7978 95a 0.5411 3.93

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 100a 0.9900 2.5
83a -5.9548 105a 1.3524 2.11
85a -5.7978 95a 0.5411 6.18
85a -5.7978 96a 0.6387 1.96
86a -5.7128 96a 0.6387 1.71
87a -5.4232 98a 0.9312 8.25
87a -5.4232 99a 0.9556 1.52
88a -5.2255 101a 1.1571 5.09
88a -5.2255 102a 1.1884 5.2
88a -5.2255 103a 1.2383 1.47

101 singlet∆E (eV): 5.77Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 97a 0.8420 2.41
83a -5.9548 99a 0.9556 1.72
84a -5.8743 95a 0.5411 1.21
85a -5.7978 95a 0.5411 1.86
85a -5.7978 96a 0.6387 6.06
85a -5.7978 100a 0.9900 1.36
86a -5.7128 94a 0.4911 1.61
86a -5.7128 97a 0.8420 1.34
86a -5.7128 99a 0.9556 2.34
86a -5.7128 100a 0.9900 1.59

102 singlet∆E (eV): 5.78Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 94a 0.4911 11.77
83a -5.9548 95a 0.5411 1.14
83a -5.9548 96a 0.6387 3.42
83a -5.9548 100a 0.9900 2.43
83a -5.9548 105a 1.3524 2.97
84a -5.8743 96a 0.6387 1.73
87a -5.4232 98a 0.9312 8.25
87a -5.4232 99a 0.9556 6.87
87a -5.4232 100a 0.9900 4.03
87a -5.4232 101a 1.1571 1.49

103 singlet∆E (eV): 5.78Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 3.56
83a -5.9548 94a 0.4911 4.85
84a -5.8743 96a 0.6387 3.23
84a -5.8743 100a 0.9900 1.53
85a -5.7978 94a 0.4911 5.5
85a -5.7978 96a 0.6387 7.26
86a -5.7128 99a 0.9556 1.77
87a -5.4232 97a 0.8420 2.15
87a -5.4232 98a 0.9312 1.91
87a -5.4232 99a 0.9556 4.84

104 singlet∆E (eV): 5.80Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 1.22
83a -5.9548 94a 0.4911 5.05
83a -5.9548 96a 0.6387 3.46
83a -5.9548 99a 0.9556 1.01
84a -5.8743 94a 0.4911 1.55
84a -5.8743 95a 0.5411 6.73
84a -5.8743 102a 1.1884 1.11
85a -5.7978 95a 0.5411 1.02
85a -5.7978 96a 0.6387 1.59
86a -5.7128 97a 0.8420 1.32

105 singlet∆E (eV): 5.80Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 1.21
83a -5.9548 96a 0.6387 1.8
83a -5.9548 97a 0.8420 1.5
84a -5.8743 94a 0.4911 4.69
84a -5.8743 95a 0.5411 37.61
84a -5.8743 96a 0.6387 2.55
84a -5.8743 97a 0.8420 2.29
84a -5.8743 98a 0.9312 3.93
84a -5.8743 100a 0.9900 1.52
84a -5.8743 103a 1.2383 1.17

106 singlet∆E (eV): 5.81Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 93a 0.2244 1.21
83a -5.9548 94a 0.4911 4.98
83a -5.9548 96a 0.6387 5.97
83a -5.9548 97a 0.8420 8.73
83a -5.9548 99a 0.9556 3.71
83a -5.9548 100a 0.9900 6.21
83a -5.9548 102a 1.1884 1.07
83a -5.9548 103a 1.2383 1.14
83a -5.9548 105a 1.3524 4
83a -5.9548 106a 1.4229 1.48

107 singlet∆E (eV): 5.81Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 94a 0.4911 39.3
83a -5.9548 96a 0.6387 5.42
83a -5.9548 99a 0.9556 1.24
83a -5.9548 100a 0.9900 2.79
83a -5.9548 104a 1.3197 1.23
85a -5.7978 94a 0.4911 1.26
85a -5.7978 96a 0.6387 1.07
87a -5.4232 97a 0.8420 1.12
87a -5.4232 99a 0.9556 10.83
87a -5.4232 100a 0.9900 2.52

108 singlet∆E (eV): 5.82Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 1.91
81a -6.1631 99a 0.9556 1.19
84a -5.8743 95a 0.5411 8.46
84a -5.8743 96a 0.6387 2.53
84a -5.8743 97a 0.8420 2.2
84a -5.8743 100a 0.9900 3.12
84a -5.8743 102a 1.1884 2.88
84a -5.8743 105a 1.3524 1.84
85a -5.7978 100a 0.9900 1.97
85a -5.7978 105a 1.3524 1.18

109 singlet∆E (eV): 5.83Osc. strength : 3.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 94a 0.4911 4.38
88a -5.2255 101a 1.1571 1.56
88a -5.2255 102a 1.1884 3.28
89a -4.7172 103a 1.2383 3.16
89a -4.7172 105a 1.3524 2.37
89a -4.7172 106a 1.4229 10.95
89a -4.7172 108a 1.7282 30.25
89a -4.7172 110a 1.8163 3.52
89a -4.7172 114a 2.1698 1.14
90a -4.7101 106a 1.4229 2.92

110 singlet∆E (eV): 5.83Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 102a 1.1884 1.06
82a -6.0838 94a 0.4911 1.08
83a -5.9548 95a 0.5411 1.97
83a -5.9548 96a 0.6387 2.83
83a -5.9548 97a 0.8420 3.75
83a -5.9548 99a 0.9556 1.79
83a -5.9548 100a 0.9900 1.57
83a -5.9548 103a 1.2383 1.06
83a -5.9548 105a 1.3524 1.11
84a -5.8743 95a 0.5411 1.78

111 singlet∆E (eV): 5.84Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 1.54
83a -5.9548 94a 0.4911 1.59
83a -5.9548 95a 0.5411 4.47
84a -5.8743 95a 0.5411 2.04
84a -5.8743 97a 0.8420 1.98
84a -5.8743 100a 0.9900 1.84
84a -5.8743 102a 1.1884 1.88
87a -5.4232 97a 0.8420 1.44
87a -5.4232 98a 0.9312 7.7
87a -5.4232 101a 1.1571 1.53

112 singlet∆E (eV): 5.85Osc. strength : 4.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 93a 0.2244 2.82
82a -6.0838 94a 0.4911 1.76
83a -5.9548 94a 0.4911 1.5
83a -5.9548 95a 0.5411 1.32
83a -5.9548 96a 0.6387 1.34
84a -5.8743 93a 0.2244 3.71
84a -5.8743 94a 0.4911 4.43
84a -5.8743 96a 0.6387 16.8
84a -5.8743 97a 0.8420 2.82
84a -5.8743 98a 0.9312 1.22

113 singlet∆E (eV): 5.86Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 95a 0.5411 5.72
83a -5.9548 97a 0.8420 1.17
85a -5.7978 95a 0.5411 4.23
87a -5.4232 98a 0.9312 5.26
87a -5.4232 99a 0.9556 3.01
89a -4.7172 108a 1.7282 1
89a -4.7172 109a 1.8021 1.11
89a -4.7172 110a 1.8163 5.98
89a -4.7172 112a 1.9891 1.25
90a -4.7101 104a 1.3197 1.7

114 singlet∆E (eV): 5.87Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 93a 0.2244 6.09
83a -5.9548 95a 0.5411 47.09
83a -5.9548 96a 0.6387 4.48
83a -5.9548 97a 0.8420 2.21
83a -5.9548 100a 0.9900 2.29
86a -5.7128 97a 0.8420 1.7
87a -5.4232 98a 0.9312 1.14
87a -5.4232 101a 1.1571 6.26
89a -4.7172 108a 1.7282 1.73
90a -4.7101 109a 1.8021 1.83

115 singlet∆E (eV): 5.88Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 1.75
83a -5.9548 94a 0.4911 1.15
84a -5.8743 93a 0.2244 1.12
84a -5.8743 95a 0.5411 3.41
84a -5.8743 96a 0.6387 10.47
84a -5.8743 100a 0.9900 1.91
85a -5.7978 96a 0.6387 2.23
86a -5.7128 97a 0.8420 1.65
86a -5.7128 99a 0.9556 3.45
87a -5.4232 97a 0.8420 1.16

116 singlet∆E (eV): 5.89Osc. strength : 8.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 2.03
82a -6.0838 93a 0.2244 1.59
84a -5.8743 95a 0.5411 4.34
84a -5.8743 96a 0.6387 9.01
85a -5.7978 95a 0.5411 1.7
85a -5.7978 96a 0.6387 1.95
86a -5.7128 97a 0.8420 6.95
86a -5.7128 100a 0.9900 5.04
86a -5.7128 105a 1.3524 2.21
87a -5.4232 98a 0.9312 5.1

117 singlet∆E (eV): 5.90Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 95a 0.5411 3.15
85a -5.7978 100a 0.9900 1.58
86a -5.7128 97a 0.8420 1.11
86a -5.7128 99a 0.9556 1.9
87a -5.4232 97a 0.8420 1.31
87a -5.4232 101a 1.1571 3.68
87a -5.4232 102a 1.1884 1.5
87a -5.4232 104a 1.3197 1.19
88a -5.2255 101a 1.1571 6.47
88a -5.2255 102a 1.1884 3.06

118 singlet∆E (eV): 5.90Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 105a 1.3524 1.62
83a -5.9548 95a 0.5411 5.12
83a -5.9548 96a 0.6387 1.3
87a -5.4232 101a 1.1571 2.54
88a -5.2255 103a 1.2383 2.85
89a -4.7172 108a 1.7282 13.78
90a -4.7101 102a 1.1884 2.47
90a -4.7101 105a 1.3524 2.24
90a -4.7101 106a 1.4229 3
90a -4.7101 108a 1.7282 36.74

119 singlet∆E (eV): 5.91Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 100a 0.9900 1.67
81a -6.1631 105a 1.3524 1.46
82a -6.0838 107a 1.5815 1.38
83a -5.9548 94a 0.4911 1
83a -5.9548 95a 0.5411 6.28
83a -5.9548 96a 0.6387 2
83a -5.9548 103a 1.2383 1.27
85a -5.7978 100a 0.9900 4.44
85a -5.7978 105a 1.3524 2.09
86a -5.7128 97a 0.8420 5.17

120 singlet∆E (eV): 5.92Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 100a 0.9900 3.49
81a -6.1631 105a 1.3524 4.1
82a -6.0838 95a 0.5411 1.21
82a -6.0838 107a 1.5815 2.36
85a -5.7978 96a 0.6387 1.82
85a -5.7978 100a 0.9900 7.09
85a -5.7978 105a 1.3524 3.47
87a -5.4232 101a 1.1571 12.37
87a -5.4232 103a 1.2383 1.18
88a -5.2255 104a 1.3197 1.74

121 singlet∆E (eV): 5.93Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 100a 0.9900 1.6
82a -6.0838 100a 0.9900 1.57
83a -5.9548 93a 0.2244 1.07
83a -5.9548 96a 0.6387 7.53
84a -5.8743 96a 0.6387 1.43
84a -5.8743 100a 0.9900 1.13
85a -5.7978 97a 0.8420 3.59
85a -5.7978 100a 0.9900 4.63
85a -5.7978 105a 1.3524 2.21
87a -5.4232 98a 0.9312 4.09

122 singlet∆E (eV): 5.94Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 2.06
82a -6.0838 94a 0.4911 5.65
82a -6.0838 105a 1.3524 1.04
85a -5.7978 99a 0.9556 1.36
86a -5.7128 100a 0.9900 1.39
87a -5.4232 101a 1.1571 2.25
89a -4.7172 106a 1.4229 1.53
89a -4.7172 110a 1.8163 2.22
89a -4.7172 112a 1.9891 1.18
89a -4.7172 113a 2.0521 2.21

123 singlet∆E (eV): 5.94Osc. strength : 3.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 93a 0.2244 2.13
83a -5.9548 94a 0.4911 3.9
83a -5.9548 95a 0.5411 5.55
83a -5.9548 96a 0.6387 22.14
83a -5.9548 100a 0.9900 1.49
83a -5.9548 103a 1.2383 3.33
85a -5.7978 97a 0.8420 2.86
86a -5.7128 96a 0.6387 1.04
86a -5.7128 97a 0.8420 3.03
86a -5.7128 100a 0.9900 1.5

124 singlet∆E (eV): 5.94Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 96a 0.6387 1.3
82a -6.0838 94a 0.4911 3.84
83a -5.9548 95a 0.5411 1.7
83a -5.9548 96a 0.6387 3.52
85a -5.7978 97a 0.8420 1.33
86a -5.7128 97a 0.8420 6.22
86a -5.7128 99a 0.9556 1.22
86a -5.7128 100a 0.9900 1.38
87a -5.4232 99a 0.9556 1.3
87a -5.4232 101a 1.1571 3.52

125 singlet∆E (eV): 5.95Osc. strength : 8.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 4.83
81a -6.1631 94a 0.4911 4.15
82a -6.0838 94a 0.4911 13.02
82a -6.0838 100a 0.9900 2.64
82a -6.0838 105a 1.3524 4.74
83a -5.9548 96a 0.6387 1.95
85a -5.7978 101a 1.1571 1.12
85a -5.7978 107a 1.5815 1.13
88a -5.2255 106a 1.4229 2.48
89a -4.7172 107a 1.5815 1.86

126 singlet∆E (eV): 5.97Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 6.86
81a -6.1631 95a 0.5411 2.51
81a -6.1631 100a 0.9900 1.01
81a -6.1631 105a 1.3524 1.3
82a -6.0838 94a 0.4911 13.21
82a -6.0838 95a 0.5411 1.28
82a -6.0838 96a 0.6387 1.8
83a -5.9548 96a 0.6387 1.24
85a -5.7978 99a 0.9556 1.39
85a -5.7978 100a 0.9900 1.01

127 singlet∆E (eV): 5.97Osc. strength : 7.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 1.72
81a -6.1631 94a 0.4911 5.5
82a -6.0838 93a 0.2244 2.33
82a -6.0838 94a 0.4911 11.5
82a -6.0838 95a 0.5411 5.34
82a -6.0838 96a 0.6387 8.77
85a -5.7978 95a 0.5411 1.28
85a -5.7978 96a 0.6387 1.57
85a -5.7978 97a 0.8420 2.84
86a -5.7128 99a 0.9556 1.27

128 singlet∆E (eV): 5.98Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 93a 0.2244 1.37
81a -6.1631 107a 1.5815 1.39
82a -6.0838 94a 0.4911 2.8
82a -6.0838 96a 0.6387 4.41
82a -6.0838 100a 0.9900 3.62
82a -6.0838 105a 1.3524 5.55
85a -5.7978 99a 0.9556 1.46
85a -5.7978 100a 0.9900 1.61
85a -5.7978 107a 1.5815 1.23
86a -5.7128 100a 0.9900 1.14

129 singlet∆E (eV): 5.98Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 2.05
81a -6.1631 96a 0.6387 1.14
81a -6.1631 97a 0.8420 1.27
81a -6.1631 99a 0.9556 1.64
81a -6.1631 105a 1.3524 1.54
81a -6.1631 107a 1.5815 1.7
82a -6.0838 96a 0.6387 1.76
82a -6.0838 100a 0.9900 2.63
82a -6.0838 104a 1.3197 1.02
82a -6.0838 105a 1.3524 6.68

130 singlet∆E (eV): 5.99Osc. strength : 7.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 4.83
81a -6.1631 96a 0.6387 3.55
85a -5.7978 96a 0.6387 2.66
86a -5.7128 97a 0.8420 1.55
86a -5.7128 98a 0.9312 3.41
87a -5.4232 102a 1.1884 5.12
87a -5.4232 103a 1.2383 12.22
87a -5.4232 104a 1.3197 12.16
87a -5.4232 110a 1.8163 1.17
88a -5.2255 104a 1.3197 1.04

131 singlet∆E (eV): 5.99Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 4.3
81a -6.1631 96a 0.6387 1.17
82a -6.0838 93a 0.2244 2.45
82a -6.0838 95a 0.5411 9.81
82a -6.0838 96a 0.6387 1.05
82a -6.0838 100a 0.9900 1.29
85a -5.7978 98a 0.9312 3.25
86a -5.7128 98a 0.9312 2.92
87a -5.4232 101a 1.1571 1.58
87a -5.4232 103a 1.2383 9.8

132 singlet∆E (eV): 6.00Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 12.9
82a -6.0838 93a 0.2244 2.53
82a -6.0838 95a 0.5411 5.71
86a -5.7128 99a 0.9556 1.61
86a -5.7128 100a 0.9900 2.63
87a -5.4232 100a 0.9900 1.07
88a -5.2255 103a 1.2383 1.88
88a -5.2255 104a 1.3197 2.91
88a -5.2255 105a 1.3524 3.96
89a -4.7172 109a 1.8021 1.13

133 singlet∆E (eV): 6.00Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 2.28
82a -6.0838 95a 0.5411 1
82a -6.0838 100a 0.9900 1.21
83a -5.9548 97a 0.8420 1.37
84a -5.8743 97a 0.8420 1.5
85a -5.7978 97a 0.8420 1.85
85a -5.7978 99a 0.9556 2.32
86a -5.7128 98a 0.9312 8.17
86a -5.7128 99a 0.9556 2.6
86a -5.7128 102a 1.1884 2.15

134 singlet∆E (eV): 6.01Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 98a 0.9312 1.03
86a -5.7128 99a 0.9556 1
87a -5.4232 101a 1.1571 1.64
87a -5.4232 102a 1.1884 8.59
87a -5.4232 103a 1.2383 1.44
88a -5.2255 105a 1.3524 2.47
89a -4.7172 104a 1.3197 1.04
89a -4.7172 108a 1.7282 1.97
89a -4.7172 109a 1.8021 2.77
89a -4.7172 111a 1.9778 5.63

135 singlet∆E (eV): 6.02Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 1.32
81a -6.1631 95a 0.5411 1.54
82a -6.0838 93a 0.2244 1.71
82a -6.0838 95a 0.5411 10.24
84a -5.8743 98a 0.9312 1.4
86a -5.7128 97a 0.8420 1.17
86a -5.7128 98a 0.9312 2.92
86a -5.7128 99a 0.9556 4.46
87a -5.4232 101a 1.1571 2.28
87a -5.4232 102a 1.1884 9.87

136 singlet∆E (eV): 6.03Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 2.55
81a -6.1631 96a 0.6387 1.5
82a -6.0838 95a 0.5411 5.44
84a -5.8743 96a 0.6387 2.63
84a -5.8743 98a 0.9312 1.09
85a -5.7978 97a 0.8420 2.69
85a -5.7978 100a 0.9900 1.6
86a -5.7128 97a 0.8420 6.77
86a -5.7128 98a 0.9312 1.97
87a -5.4232 101a 1.1571 2.43

137 singlet∆E (eV): 6.04Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 10.9
82a -6.0838 95a 0.5411 4.64
82a -6.0838 96a 0.6387 1.07
84a -5.8743 96a 0.6387 1.27
84a -5.8743 97a 0.8420 1.11
85a -5.7978 96a 0.6387 3.38
85a -5.7978 98a 0.9312 5.15
86a -5.7128 96a 0.6387 1.9
86a -5.7128 97a 0.8420 3.47
86a -5.7128 98a 0.9312 2.07

138 singlet∆E (eV): 6.04Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 104a 1.3197 1.11
89a -4.7172 106a 1.4229 6.08
89a -4.7172 108a 1.7282 5.06
89a -4.7172 110a 1.8163 9.5
89a -4.7172 111a 1.9778 1.95
89a -4.7172 113a 2.0521 24.75
89a -4.7172 114a 2.1698 3.32
89a -4.7172 115a 2.3260 7.12
89a -4.7172 118a 2.5263 3.42
89a -4.7172 122a 2.9415 1.45

139 singlet∆E (eV): 6.06Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 96a 0.6387 10.29
82a -6.0838 96a 0.6387 1.18
82a -6.0838 101a 1.1571 1.32
84a -5.8743 99a 0.9556 1.6
86a -5.7128 97a 0.8420 2.13
86a -5.7128 98a 0.9312 14.49
86a -5.7128 99a 0.9556 9.6
86a -5.7128 100a 0.9900 3.41
86a -5.7128 101a 1.1571 1.49
86a -5.7128 102a 1.1884 1.15

140 singlet∆E (eV): 6.06Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 13.63
81a -6.1631 105a 1.3524 1.33
82a -6.0838 95a 0.5411 10.3
82a -6.0838 96a 0.6387 3.43
84a -5.8743 97a 0.8420 1.41
86a -5.7128 99a 0.9556 3.76
86a -5.7128 100a 0.9900 1.82
87a -5.4232 105a 1.3524 1.27
87a -5.4232 106a 1.4229 1.45
88a -5.2255 106a 1.4229 1.87

141 singlet∆E (eV): 6.08Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 17.23
82a -6.0838 95a 0.5411 2.87
82a -6.0838 96a 0.6387 2.65
85a -5.7978 97a 0.8420 9.14
85a -5.7978 98a 0.9312 2.18
85a -5.7978 99a 0.9556 2.96
86a -5.7128 98a 0.9312 18.58
87a -5.4232 98a 0.9312 1.53
87a -5.4232 103a 1.2383 4.21
87a -5.4232 104a 1.3197 9.15

142 singlet∆E (eV): 6.08Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 95a 0.5411 3
87a -5.4232 104a 1.3197 1.37
89a -4.7172 107a 1.5815 1.28
89a -4.7172 109a 1.8021 6.88
89a -4.7172 113a 2.0521 2.88
90a -4.7101 107a 1.5815 2.99
90a -4.7101 109a 1.8021 32.07
90a -4.7101 110a 1.8163 1.77
90a -4.7101 112a 1.9891 3.23
90a -4.7101 113a 2.0521 7.07

143 singlet∆E (eV): 6.08Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 7.03
81a -6.1631 96a 0.6387 3.62
81a -6.1631 105a 1.3524 1.45
82a -6.0838 95a 0.5411 7.15
84a -5.8743 100a 0.9900 1.48
85a -5.7978 96a 0.6387 1.2
85a -5.7978 98a 0.9312 1.73
85a -5.7978 99a 0.9556 1.78
86a -5.7128 97a 0.8420 3.12
86a -5.7128 98a 0.9312 1.26

144 singlet∆E (eV): 6.10Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 34.51
81a -6.1631 103a 1.2383 1.04
82a -6.0838 94a 0.4911 7.56
82a -6.0838 95a 0.5411 1.34
82a -6.0838 98a 0.9312 2.56
84a -5.8743 97a 0.8420 2.57
84a -5.8743 98a 0.9312 1.67
84a -5.8743 100a 0.9900 2.18
85a -5.7978 97a 0.8420 3.98
85a -5.7978 99a 0.9556 7.12

145 singlet∆E (eV): 6.11Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 2.39
82a -6.0838 95a 0.5411 1.3
82a -6.0838 96a 0.6387 16.67
82a -6.0838 100a 0.9900 1.97
84a -5.8743 100a 0.9900 1.06
86a -5.7128 99a 0.9556 1.57
86a -5.7128 100a 0.9900 14.07
86a -5.7128 101a 1.1571 3.83
86a -5.7128 104a 1.3197 1.31
87a -5.4232 103a 1.2383 2.44

146 singlet∆E (eV): 6.11Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 97a 0.8420 1.59
87a -5.4232 105a 1.3524 2.33
88a -5.2255 106a 1.4229 1.89
88a -5.2255 107a 1.5815 12.82
89a -4.7172 109a 1.8021 1.83
89a -4.7172 110a 1.8163 2.5
89a -4.7172 112a 1.9891 9.84
89a -4.7172 114a 2.1698 2.02
90a -4.7101 109a 1.8021 1.25
90a -4.7101 112a 1.9891 2.2

147 singlet∆E (eV): 6.12Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 2.14
82a -6.0838 96a 0.6387 5.7
85a -5.7978 98a 0.9312 1.25
85a -5.7978 99a 0.9556 3.08
86a -5.7128 98a 0.9312 5.89
86a -5.7128 100a 0.9900 3.22
86a -5.7128 102a 1.1884 2.97
87a -5.4232 103a 1.2383 1.1
87a -5.4232 104a 1.3197 2.29
87a -5.4232 105a 1.3524 4.22

148 singlet∆E (eV): 6.12Osc. strength : 7.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 2.47
82a -6.0838 95a 0.5411 1.39
85a -5.7978 98a 0.9312 1.55
85a -5.7978 99a 0.9556 3.92
86a -5.7128 98a 0.9312 4.79
86a -5.7128 100a 0.9900 1.93
86a -5.7128 102a 1.1884 3.68
87a -5.4232 103a 1.2383 2.91
87a -5.4232 104a 1.3197 3.59
88a -5.2255 106a 1.4229 1.86

149 singlet∆E (eV): 6.14Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 97a 0.8420 1.42
85a -5.7978 99a 0.9556 7.14
86a -5.7128 99a 0.9556 1.84
86a -5.7128 100a 0.9900 1.21
87a -5.4232 103a 1.2383 1.88
87a -5.4232 105a 1.3524 2.94
88a -5.2255 105a 1.3524 1.62
88a -5.2255 107a 1.5815 2.2
89a -4.7172 112a 1.9891 1.94
91a -4.6419 111a 1.9778 1.87

150 singlet∆E (eV): 6.15Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 96a 0.6387 8.28
85a -5.7978 97a 0.8420 5.09
85a -5.7978 98a 0.9312 2.95
85a -5.7978 99a 0.9556 1.71
86a -5.7128 98a 0.9312 3.97
86a -5.7128 100a 0.9900 1.01
87a -5.4232 101a 1.1571 2.73
87a -5.4232 102a 1.1884 3.5
87a -5.4232 106a 1.4229 5.04
88a -5.2255 106a 1.4229 13.3

151 singlet∆E (eV): 6.15Osc. strength : 6.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 96a 0.6387 8.82
83a -5.9548 100a 0.9900 1.08
84a -5.8743 97a 0.8420 1.04
85a -5.7978 98a 0.9312 2.56
85a -5.7978 101a 1.1571 5.52
86a -5.7128 100a 0.9900 2.34
86a -5.7128 102a 1.1884 1.01
87a -5.4232 104a 1.3197 2.94
87a -5.4232 105a 1.3524 24.66
87a -5.4232 106a 1.4229 2.57

152 singlet∆E (eV): 6.16Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 1.28
81a -6.1631 95a 0.5411 2.92
81a -6.1631 96a 0.6387 7.12
81a -6.1631 100a 0.9900 2.09
81a -6.1631 105a 1.3524 1
82a -6.0838 94a 0.4911 1.52
82a -6.0838 97a 0.8420 1.35
84a -5.8743 97a 0.8420 20.53
84a -5.8743 98a 0.9312 2.63
84a -5.8743 99a 0.9556 8.05

153 singlet∆E (eV): 6.16Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 98a 0.9312 1.66
86a -5.7128 101a 1.1571 2.4
87a -5.4232 101a 1.1571 1.15
87a -5.4232 104a 1.3197 1.29
87a -5.4232 106a 1.4229 1.29
88a -5.2255 106a 1.4229 2.08
88a -5.2255 107a 1.5815 2.97
88a -5.2255 108a 1.7282 1.33
90a -4.7101 109a 1.8021 1.77
91a -4.6419 114a 2.1698 1.16

154 singlet∆E (eV): 6.17Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 2.04
81a -6.1631 96a 0.6387 4.41
84a -5.8743 97a 0.8420 2.16
84a -5.8743 98a 0.9312 1.14
85a -5.7978 98a 0.9312 3.72
85a -5.7978 99a 0.9556 4.55
85a -5.7978 100a 0.9900 1.27
86a -5.7128 98a 0.9312 1.16
86a -5.7128 101a 1.1571 3.7
86a -5.7128 103a 1.2383 5.91

155 singlet∆E (eV): 6.18Osc. strength : 8.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 96a 0.6387 3.2
84a -5.8743 97a 0.8420 7.61
84a -5.8743 98a 0.9312 2.27
84a -5.8743 99a 0.9556 3.23
84a -5.8743 101a 1.1571 1.34
85a -5.7978 98a 0.9312 2.06
85a -5.7978 100a 0.9900 6.6
86a -5.7128 101a 1.1571 28.83
86a -5.7128 102a 1.1884 1.92
86a -5.7128 103a 1.2383 2.28

156 singlet∆E (eV): 6.19Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 96a 0.6387 4.51
84a -5.8743 98a 0.9312 2.43
84a -5.8743 101a 1.1571 2.14
85a -5.7978 97a 0.8420 2.45
85a -5.7978 98a 0.9312 1.46
85a -5.7978 99a 0.9556 6.18
85a -5.7978 101a 1.1571 1.24
86a -5.7128 98a 0.9312 1.35
86a -5.7128 100a 0.9900 1.86
86a -5.7128 101a 1.1571 1.37

157 singlet∆E (eV): 6.19Osc. strength : 8.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 2.03
82a -6.0838 95a 0.5411 1.53
84a -5.8743 98a 0.9312 1.53
84a -5.8743 99a 0.9556 1.16
85a -5.7978 98a 0.9312 16.2
85a -5.7978 99a 0.9556 2.05
85a -5.7978 100a 0.9900 2.02
85a -5.7978 101a 1.1571 1.12
86a -5.7128 102a 1.1884 3.84
86a -5.7128 105a 1.3524 1.33

158 singlet∆E (eV): 6.20Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 1.03
81a -6.1631 96a 0.6387 21.73
81a -6.1631 100a 0.9900 1.13
82a -6.0838 95a 0.5411 3.53
84a -5.8743 97a 0.8420 2.91
84a -5.8743 98a 0.9312 7
84a -5.8743 99a 0.9556 6.11
84a -5.8743 100a 0.9900 2.47
85a -5.7978 98a 0.9312 14.84
85a -5.7978 99a 0.9556 6.77

159 singlet∆E (eV): 6.21Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -4.7172 111a 1.9778 16.89
89a -4.7172 112a 1.9891 4.9
89a -4.7172 113a 2.0521 3.65
89a -4.7172 116a 2.4323 1.19
89a -4.7172 118a 2.5263 1.18
90a -4.7101 108a 1.7282 3.79
90a -4.7101 111a 1.9778 12.36
90a -4.7101 112a 1.9891 31.6
90a -4.7101 113a 2.0521 3.22
91a -4.6419 114a 2.1698 1.05

160 singlet∆E (eV): 6.21Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -5.4232 106a 1.4229 1.28
89a -4.7172 108a 1.7282 3.28
89a -4.7172 110a 1.8163 1.29
89a -4.7172 111a 1.9778 39.15
89a -4.7172 112a 1.9891 9.01
90a -4.7101 111a 1.9778 4.46
90a -4.7101 112a 1.9891 11.45
90a -4.7101 113a 2.0521 4.11
90a -4.7101 116a 2.4323 1.12
90a -4.7101 118a 2.5263 1.11

161 singlet∆E (eV): 6.22Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 97a 0.8420 6.06
85a -5.7978 101a 1.1571 1.52
86a -5.7128 97a 0.8420 1.41
86a -5.7128 100a 0.9900 1.24
86a -5.7128 101a 1.1571 1.14
86a -5.7128 102a 1.1884 14.4
86a -5.7128 103a 1.2383 11.03
86a -5.7128 104a 1.3197 2.02
87a -5.4232 106a 1.4229 2.36
89a -4.7172 111a 1.9778 2.02

162 singlet∆E (eV): 6.25Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 1.66
81a -6.1631 96a 0.6387 1.92
81a -6.1631 97a 0.8420 1.22
81a -6.1631 98a 0.9312 1.02
83a -5.9548 98a 0.9312 2.58
83a -5.9548 99a 0.9556 1.05
84a -5.8743 95a 0.5411 1.54
84a -5.8743 98a 0.9312 20.26
84a -5.8743 99a 0.9556 13.09
85a -5.7978 101a 1.1571 4.87

163 singlet∆E (eV): 6.25Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 94a 0.4911 1.33
81a -6.1631 100a 0.9900 1.17
82a -6.0838 99a 0.9556 1.82
83a -5.9548 98a 0.9312 3.13
83a -5.9548 99a 0.9556 2.74
84a -5.8743 97a 0.8420 2.07
84a -5.8743 98a 0.9312 6.96
84a -5.8743 99a 0.9556 1.42
84a -5.8743 100a 0.9900 4.82
84a -5.8743 101a 1.1571 1.26

164 singlet∆E (eV): 6.27Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 96a 0.6387 1.05
83a -5.9548 97a 0.8420 5.02
83a -5.9548 98a 0.9312 22.9
83a -5.9548 99a 0.9556 10.4
84a -5.8743 100a 0.9900 1.78
85a -5.7978 101a 1.1571 2.4
87a -5.4232 106a 1.4229 2
88a -5.2255 108a 1.7282 2.08
89a -4.7172 109a 1.8021 1.72
89a -4.7172 115a 2.3260 1.15

165 singlet∆E (eV): 6.27Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 98a 0.9312 10.45
83a -5.9548 101a 1.1571 1.06
85a -5.7978 102a 1.1884 1.58
86a -5.7128 101a 1.1571 5.54
86a -5.7128 103a 1.2383 5.32
86a -5.7128 104a 1.3197 15.45
87a -5.4232 107a 1.5815 3.33
88a -5.2255 108a 1.7282 3.27
88a -5.2255 109a 1.8021 5.06
88a -5.2255 110a 1.8163 1.98

166 singlet∆E (eV): 6.28Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 97a 0.8420 1.31
83a -5.9548 98a 0.9312 15.86
83a -5.9548 99a 0.9556 5.46
84a -5.8743 98a 0.9312 8.27
84a -5.8743 99a 0.9556 4.74
84a -5.8743 101a 1.1571 2.85
86a -5.7128 103a 1.2383 5.13
86a -5.7128 104a 1.3197 1.31
87a -5.4232 106a 1.4229 1.78
87a -5.4232 107a 1.5815 1.39

167 singlet∆E (eV): 6.28Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 95a 0.5411 1.93
81a -6.1631 99a 0.9556 1.18
81a -6.1631 100a 0.9900 1.09
82a -6.0838 96a 0.6387 1.47
82a -6.0838 97a 0.8420 1.06
83a -5.9548 98a 0.9312 1.19
84a -5.8743 95a 0.5411 1.65
84a -5.8743 96a 0.6387 1.55
84a -5.8743 99a 0.9556 9.67
84a -5.8743 100a 0.9900 6.8

168 singlet∆E (eV): 6.29Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 97a 0.8420 1.1
82a -6.0838 98a 0.9312 1.12
82a -6.0838 99a 0.9556 2.1
83a -5.9548 98a 0.9312 2.05
83a -5.9548 100a 0.9900 4.4
83a -5.9548 101a 1.1571 4.01
85a -5.7978 101a 1.1571 16.35
85a -5.7978 103a 1.2383 3.49
86a -5.7128 98a 0.9312 1.12
86a -5.7128 101a 1.1571 1.81

169 singlet∆E (eV): 6.30Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 94a 0.4911 1.5
83a -5.9548 97a 0.8420 11.19
83a -5.9548 98a 0.9312 2.14
83a -5.9548 99a 0.9556 9.7
83a -5.9548 100a 0.9900 4.74
83a -5.9548 101a 1.1571 7.5
85a -5.7978 99a 0.9556 1.28
85a -5.7978 100a 0.9900 2.2
86a -5.7128 101a 1.1571 2.99
86a -5.7128 103a 1.2383 5.49

170 singlet∆E (eV): 6.30Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 99a 0.9556 1.34
83a -5.9548 97a 0.8420 1.17
83a -5.9548 98a 0.9312 1.31
83a -5.9548 99a 0.9556 4.07
83a -5.9548 100a 0.9900 3.85
83a -5.9548 102a 1.1884 2.69
85a -5.7978 101a 1.1571 3.21
85a -5.7978 103a 1.2383 3.15
86a -5.7128 102a 1.1884 3.61
86a -5.7128 103a 1.2383 1.31

171 singlet∆E (eV): 6.31Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 99a 0.9556 1.36
83a -5.9548 95a 0.5411 1.06
83a -5.9548 98a 0.9312 3.06
83a -5.9548 99a 0.9556 3.01
83a -5.9548 100a 0.9900 9.57
83a -5.9548 101a 1.1571 4.93
83a -5.9548 102a 1.1884 6.63
84a -5.8743 98a 0.9312 1.87
85a -5.7978 100a 0.9900 3.11
85a -5.7978 101a 1.1571 1.62

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 97a 0.8420 8.34
83a -5.9548 98a 0.9312 9.6
83a -5.9548 99a 0.9556 10.39
84a -5.8743 102a 1.1884 1.81
85a -5.7978 101a 1.1571 1.05
85a -5.7978 102a 1.1884 1.5
85a -5.7978 103a 1.2383 1.74
86a -5.7128 101a 1.1571 4.09
86a -5.7128 102a 1.1884 1.66
86a -5.7128 103a 1.2383 6.92

173 singlet∆E (eV): 6.33Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 1.63
82a -6.0838 97a 0.8420 1.84
82a -6.0838 99a 0.9556 1.26
83a -5.9548 98a 0.9312 3.47
83a -5.9548 99a 0.9556 1.29
84a -5.8743 100a 0.9900 1.91
85a -5.7978 98a 0.9312 1.21
85a -5.7978 102a 1.1884 5.96
85a -5.7978 104a 1.3197 2.24
86a -5.7128 99a 0.9556 1.07

174 singlet∆E (eV): 6.33Osc. strength : 9.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 96a 0.6387 1.05
81a -6.1631 97a 0.8420 2.01
81a -6.1631 98a 0.9312 1.96
82a -6.0838 96a 0.6387 1.22
82a -6.0838 99a 0.9556 3.6
82a -6.0838 100a 0.9900 1.19
83a -5.9548 97a 0.8420 1.99
83a -5.9548 99a 0.9556 3.19
83a -5.9548 100a 0.9900 1.8
84a -5.8743 101a 1.1571 1.22

175 singlet∆E (eV): 6.34Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 97a 0.8420 1.12
83a -5.9548 100a 0.9900 3.34
83a -5.9548 101a 1.1571 4.1
83a -5.9548 102a 1.1884 2.63
83a -5.9548 107a 1.5815 1.08
84a -5.8743 102a 1.1884 1.83
85a -5.7978 104a 1.3197 1.66
86a -5.7128 102a 1.1884 2.22
86a -5.7128 104a 1.3197 4
87a -5.4232 107a 1.5815 1.11

176 singlet∆E (eV): 6.34Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 1.54
81a -6.1631 98a 0.9312 1.29
81a -6.1631 99a 0.9556 2.18
82a -6.0838 98a 0.9312 11.32
82a -6.0838 100a 0.9900 1.17
83a -5.9548 98a 0.9312 2.85
83a -5.9548 100a 0.9900 1.12
83a -5.9548 102a 1.1884 5.17
84a -5.8743 101a 1.1571 3.06
84a -5.8743 104a 1.3197 1.86

177 singlet∆E (eV): 6.36Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 97a 0.8420 1.72
83a -5.9548 98a 0.9312 1.09
83a -5.9548 99a 0.9556 1.53
84a -5.8743 102a 1.1884 6.21
84a -5.8743 103a 1.2383 2.53
85a -5.7978 101a 1.1571 5.04
85a -5.7978 102a 1.1884 15.04
85a -5.7978 103a 1.2383 4.55
86a -5.7128 104a 1.3197 3.34
86a -5.7128 105a 1.3524 4.6

178 singlet∆E (eV): 6.37Osc. strength : 4.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -6.0838 97a 0.8420 1.24
82a -6.0838 98a 0.9312 1.67
82a -6.0838 99a 0.9556 4.1
84a -5.8743 100a 0.9900 1.33
84a -5.8743 101a 1.1571 2.97
84a -5.8743 103a 1.2383 2.18
85a -5.7978 99a 0.9556 1.18
85a -5.7978 101a 1.1571 2.27
85a -5.7978 102a 1.1884 3.17
85a -5.7978 103a 1.2383 21.38

179 singlet∆E (eV): 6.37Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 96a 0.6387 1.01
81a -6.1631 98a 0.9312 3.06
82a -6.0838 97a 0.8420 5.21
82a -6.0838 99a 0.9556 8.18
84a -5.8743 100a 0.9900 5.12
84a -5.8743 101a 1.1571 1.16
84a -5.8743 102a 1.1884 2.72
84a -5.8743 103a 1.2383 4.46
85a -5.7978 98a 0.9312 1.49
85a -5.7978 104a 1.3197 3.05

180 singlet∆E (eV): 6.37Osc. strength : 2.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -5.7978 101a 1.1571 1.41
85a -5.7978 103a 1.2383 4.38
85a -5.7978 104a 1.3197 3.94
88a -5.2255 108a 1.7282 1.36
88a -5.2255 110a 1.8163 3.59
89a -4.7172 112a 1.9891 2.08
89a -4.7172 113a 2.0521 3.01
89a -4.7172 114a 2.1698 14.58
90a -4.7101 111a 1.9778 2.63
90a -4.7101 113a 2.0521 5.15

181 singlet∆E (eV): 6.38Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 98a 0.9312 1.5
81a -6.1631 99a 0.9556 2.08
82a -6.0838 99a 0.9556 1.67
84a -5.8743 99a 0.9556 2.26
84a -5.8743 100a 0.9900 3.88
84a -5.8743 102a 1.1884 10.27
84a -5.8743 104a 1.3197 2.94
85a -5.7978 103a 1.2383 2.04
86a -5.7128 105a 1.3524 1.1
87a -5.4232 107a 1.5815 1.63

182 singlet∆E (eV): 6.39Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 2.42
82a -6.0838 96a 0.6387 1.48
82a -6.0838 97a 0.8420 4.22
82a -6.0838 99a 0.9556 2.46
82a -6.0838 100a 0.9900 1.33
84a -5.8743 101a 1.1571 8.03
84a -5.8743 103a 1.2383 1.42
85a -5.7978 102a 1.1884 2.37
85a -5.7978 103a 1.2383 2.42
85a -5.7978 104a 1.3197 1.22

183 singlet∆E (eV): 6.40Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 1.43
81a -6.1631 99a 0.9556 2.14
82a -6.0838 97a 0.8420 3.91
82a -6.0838 98a 0.9312 9.63
83a -5.9548 98a 0.9312 1.64
83a -5.9548 102a 1.1884 1.22
84a -5.8743 101a 1.1571 3.39
84a -5.8743 102a 1.1884 1.1
85a -5.7978 99a 0.9556 1.81
85a -5.7978 101a 1.1571 4.71

184 singlet∆E (eV): 6.40Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 98a 0.9312 1.09
81a -6.1631 100a 0.9900 1.62
82a -6.0838 97a 0.8420 8.13
82a -6.0838 99a 0.9556 2.95
84a -5.8743 95a 0.5411 1.43
84a -5.8743 98a 0.9312 1.15
84a -5.8743 99a 0.9556 2.43
84a -5.8743 100a 0.9900 6.63
84a -5.8743 101a 1.1571 2.36
84a -5.8743 102a 1.1884 26.11

185 singlet∆E (eV): 6.41Osc. strength : 5.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 96a 0.6387 1.86
81a -6.1631 97a 0.8420 2.95
81a -6.1631 99a 0.9556 1.12
82a -6.0838 98a 0.9312 1.19
84a -5.8743 98a 0.9312 2.29
84a -5.8743 99a 0.9556 1.6
84a -5.8743 100a 0.9900 4.54
84a -5.8743 101a 1.1571 12.41
84a -5.8743 103a 1.2383 2.9
84a -5.8743 105a 1.3524 4.78

186 singlet∆E (eV): 6.42Osc. strength : 5.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 100a 0.9900 1.1
82a -6.0838 97a 0.8420 1.56
82a -6.0838 98a 0.9312 1.13
84a -5.8743 100a 0.9900 1.08
84a -5.8743 103a 1.2383 5.31
84a -5.8743 104a 1.3197 1.32
85a -5.7978 103a 1.2383 1.61
85a -5.7978 106a 1.4229 1.03
86a -5.7128 105a 1.3524 8.73
88a -5.2255 110a 1.8163 3.28

187 singlet∆E (eV): 6.43Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 96a 0.6387 3.2
82a -6.0838 97a 0.8420 2.7
82a -6.0838 99a 0.9556 1.04
84a -5.8743 103a 1.2383 16.55
84a -5.8743 104a 1.3197 7.94
84a -5.8743 106a 1.4229 1.27
86a -5.7128 105a 1.3524 2.57
87a -5.4232 108a 1.7282 1.57
88a -5.2255 108a 1.7282 4.05
88a -5.2255 109a 1.8021 6.37

188 singlet∆E (eV): 6.44Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -5.8743 101a 1.1571 3.06
85a -5.7978 103a 1.2383 1.18
86a -5.7128 105a 1.3524 2.34
87a -5.4232 108a 1.7282 1.9
87a -5.4232 109a 1.8021 1.19
88a -5.2255 108a 1.7282 3.12
88a -5.2255 110a 1.8163 1.43
89a -4.7172 114a 2.1698 2.72
90a -4.7101 113a 2.0521 1.99
90a -4.7101 114a 2.1698 11.58

189 singlet∆E (eV): 6.45Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 2.98
81a -6.1631 99a 0.9556 1.78
82a -6.0838 99a 0.9556 1.17
83a -5.9548 96a 0.6387 1.87
83a -5.9548 97a 0.8420 2.9
83a -5.9548 98a 0.9312 1.35
83a -5.9548 99a 0.9556 4.5
83a -5.9548 100a 0.9900 9.33
83a -5.9548 101a 1.1571 3.42
83a -5.9548 102a 1.1884 9.84

190 singlet∆E (eV): 6.46Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 96a 0.6387 1.38
82a -6.0838 97a 0.8420 1.14
84a -5.8743 101a 1.1571 2.21
84a -5.8743 103a 1.2383 4.44
84a -5.8743 104a 1.3197 1.06
86a -5.7128 103a 1.2383 1.92
87a -5.4232 108a 1.7282 1.51
87a -5.4232 109a 1.8021 2.3
88a -5.2255 108a 1.7282 2.67
88a -5.2255 109a 1.8021 12.53

191 singlet∆E (eV): 6.46Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 3.04
81a -6.1631 99a 0.9556 2.2
82a -6.0838 101a 1.1571 2.35
83a -5.9548 100a 0.9900 1.57
83a -5.9548 102a 1.1884 4.64
83a -5.9548 103a 1.2383 2.38
83a -5.9548 104a 1.3197 2.14
84a -5.8743 104a 1.3197 3.02
85a -5.7978 100a 0.9900 1.89
85a -5.7978 101a 1.1571 2.92

192 singlet∆E (eV): 6.47Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 1.36
81a -6.1631 99a 0.9556 2.83
84a -5.8743 98a 0.9312 1.52
84a -5.8743 101a 1.1571 7.82
84a -5.8743 102a 1.1884 2.75
84a -5.8743 103a 1.2383 6.12
84a -5.8743 104a 1.3197 1.08
84a -5.8743 105a 1.3524 2.54
85a -5.7978 98a 0.9312 1.02
85a -5.7978 102a 1.1884 1.89

193 singlet∆E (eV): 6.47Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 101a 1.1571 1.06
82a -6.0838 98a 0.9312 3.63
82a -6.0838 101a 1.1571 1.5
83a -5.9548 103a 1.2383 2.18
84a -5.8743 105a 1.3524 1.44
85a -5.7978 105a 1.3524 1.08
85a -5.7978 106a 1.4229 1.05
86a -5.7128 102a 1.1884 1.11
86a -5.7128 105a 1.3524 1.4
86a -5.7128 106a 1.4229 3.45

194 singlet∆E (eV): 6.48Osc. strength : 8.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 12.72
81a -6.1631 98a 0.9312 2.41
81a -6.1631 99a 0.9556 7.36
82a -6.0838 99a 0.9556 2.49
82a -6.0838 101a 1.1571 2.29
83a -5.9548 100a 0.9900 1.79
83a -5.9548 101a 1.1571 5.56
83a -5.9548 104a 1.3197 3.1
83a -5.9548 105a 1.3524 1.52
84a -5.8743 102a 1.1884 1.15

195 singlet∆E (eV): 6.48Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 98a 0.9312 2.27
81a -6.1631 99a 0.9556 1.79
82a -6.0838 97a 0.8420 1.24
82a -6.0838 98a 0.9312 1.53
82a -6.0838 101a 1.1571 4.48
84a -5.8743 104a 1.3197 3.79
85a -5.7978 105a 1.3524 2.83
85a -5.7978 106a 1.4229 1.26
86a -5.7128 101a 1.1571 1.8
86a -5.7128 104a 1.3197 1.78

196 singlet∆E (eV): 6.49Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 98a 0.9312 6.55
81a -6.1631 100a 0.9900 9.49
81a -6.1631 102a 1.1884 1.16
82a -6.0838 97a 0.8420 2.95
82a -6.0838 101a 1.1571 3.46
83a -5.9548 101a 1.1571 6.79
83a -5.9548 102a 1.1884 2.02
83a -5.9548 105a 1.3524 2.39
84a -5.8743 103a 1.2383 1.68
84a -5.8743 105a 1.3524 2.45

197 singlet∆E (eV): 6.50Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 97a 0.8420 1.79
81a -6.1631 99a 0.9556 1.56
81a -6.1631 101a 1.1571 2.74
81a -6.1631 105a 1.3524 1.09
82a -6.0838 98a 0.9312 6.55
82a -6.0838 100a 0.9900 3.04
82a -6.0838 101a 1.1571 1.07
83a -5.9548 100a 0.9900 1.14
83a -5.9548 101a 1.1571 2.38
83a -5.9548 105a 1.3524 1.02

198 singlet∆E (eV): 6.51Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -6.1631 100a 0.9900 2.33
81a -6.1631 102a 1.1884 1.95
82a -6.0838 98a 0.9312 6.67
82a -6.0838 101a 1.1571 1.08
83a -5.9548 101a 1.1571 7.17
83a -5.9548 102a 1.1884 2.48
83a -5.9548 104a 1.3197 4.74
84a -5.8743 101a 1.1571 1.17
84a -5.8743 103a 1.2383 1.54
84a -5.8743 104a 1.3197 6.18

199 singlet∆E (eV): 6.51Osc. strength : 4.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -5.9548 100a 0.9900 9.91
83a -5.9548 101a 1.1571 9.41
83a -5.9548 102a 1.1884 5.15
83a -5.9548 103a 1.2383 15.62
83a -5.9548 105a 1.3524 12
83a -5.9548 107a 1.5815 1.13
83a -5.9548 110a 1.8163 1.69
86a -5.7128 106a 1.4229 1.03
86a -5.7128 107a 1.5815 1.06
87a -5.4232 108a 1.7282 1.86

200 singlet∆E (eV): 6.51Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -7.0813 93a 0.2244 1.08
81a -6.1631 97a 0.8420 4.18
81a -6.1631 98a 0.9312 4.42
81a -6.1631 100a 0.9900 2.74
82a -6.0838 98a 0.9312 1.31
82a -6.0838 99a 0.9556 3.8
82a -6.0838 103a 1.2383 2.76
83a -5.9548 101a 1.1571 1.83
83a -5.9548 103a 1.2383 1.66
83a -5.9548 105a 1.3524 2.05

Final results

Total Energy -1778.52991258 Eh
Final Single Point Energy -1778.45048543
CPCM Dielectric -0.87289081 Eh
Nuclear Repulsion 2235.08768369 Eh

Report data Creative Commons License
This HTML file Creative Commons License