GENERAL INFO

Title: /Principal_dataset/3h 3h-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328742
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H8Cl2N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.748508
S2 C20 1.749985
Cl3 C11 1.734516
N4 C23 1.382374
N4 H27 1.010177
N4 H28 1.021930
N5 H29 1.024142
N5 H30 1.010516
N5 C17 1.377741
O6 C26 1.279448
O7 C16 1.281344
C8 C15 1.518451
C8 H31 1.093020
C8 C12 1.518016
C8 C25 1.515717
C9 H32 1.083233
C9 C11 1.382117
C9 C10 1.385092
C10 H33 1.080552
C10 C12 1.392626
C11 C13 1.381505
C12 C14 1.397083
C13 H34 1.082293
C13 C14 1.386172
C14 Cl35 1.735169
C15 C17 1.389189
C15 C16 1.423480
C16 N18 1.356848
C17 N19 1.344652
N18 C20 1.337463
N19 C20 1.341349
N21 C23 1.340926
N21 C22 1.343626
C22 N24 1.336089
C23 C25 1.394520
N24 C26 1.358887
C25 C26 1.422424

Solvation input

CPCM Dielectric -0.88134195Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
Cl 2.3800
N 1.8900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2771.19785790 Eh
Nuclear Repulsion 3059.03825721 Eh
Electronic Energy -5830.23611511 Eh
One Electron Energy -10000.11767398 Eh
Two Electron Energy 4169.88155887 Eh
Potential Energy -5533.88822799 Eh
Kinetic Energy 2762.69037009 Eh
Virial Ratio 2.00307942

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.86387 -0.27399 3.58988
y -1.35334 1.95403 0.60070
z -6.08300 19.80363 13.72064
μ [Debye] 36.08135

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -101.841088 0.00 0 0.0000
1 singlet -101.713491 3.47 28004 357.091 1.37E-02 -2.40E-01 9.74E-02 3.06E-01 4.01E-01
2 singlet -101.710248 3.56 28716 348.242 3.72E-02 -5.71E-01 1.18E-01 -2.92E-01 6.53E-01
3 singlet -101.699314 3.86 31116 321.384 1.59E-02 1.70E-02 1.14E-01 3.93E-01 4.10E-01
4 singlet -101.696074 3.95 31827 314.202 7.56E-02 -7.81E-01 1.25E-01 -3.94E-01 8.84E-01
5 singlet -101.695445 3.96 31965 312.847 4.73E-04 2.25E-02 -5.56E-02 -3.55E-02 6.97E-02
6 singlet -101.694823 3.98 32101 311.516 3.20E-02 4.91E-01 -5.77E-02 -2.88E-01 5.73E-01
7 singlet -101.694507 3.99 32171 310.844 1.64E-03 7.28E-02 6.19E-02 -8.79E-02 1.29E-01
8 singlet -101.693950 4.00 32293 309.667 9.15E-04 3.13E-02 -8.99E-02 1.58E-02 9.65E-02
9 singlet -101.690556 4.10 33038 302.685 1.07E-03 -5.50E-02 -7.82E-02 -3.92E-02 1.03E-01
10 singlet -101.690095 4.11 33139 301.762 6.94E-02 1.05E-01 -3.03E-02 -8.23E-01 8.30E-01
11 singlet -101.687022 4.19 33813 295.743 3.82E-02 -2.24E-01 -5.44E-01 -1.59E-01 6.09E-01
12 singlet -101.686203 4.21 33993 294.179 3.42E-02 -2.11E-01 -5.31E-01 6.27E-02 5.75E-01
13 singlet -101.684388 4.26 34392 290.772 2.48E-03 8.60E-02 1.19E-01 -4.49E-02 1.54E-01
14 singlet -101.684028 4.27 34471 290.105 3.97E-01 1.74 -8.30E-01 -2.36E-01 1.94
15 singlet -101.680309 4.37 35287 283.394 2.22E-02 4.01E-01 -2.09E-01 -4.90E-02 4.56E-01
16 singlet -101.679889 4.39 35379 282.656 4.01E-03 -1.58E-01 -1.06E-01 2.84E-02 1.93E-01
17 singlet -101.678771 4.42 35624 280.710 2.67E-01 1.30 -4.20E-01 -7.70E-01 1.57
18 singlet -101.675553 4.50 36331 275.252 2.14E-02 -3.87E-01 1.88E-01 9.60E-02 4.41E-01
19 singlet -101.673686 4.56 36740 272.183 7.17E-02 -5.92E-02 -8.19E-02 -7.95E-01 8.01E-01
20 singlet -101.673327 4.56 36819 271.600 3.49E-03 8.69E-02 1.40E-02 -1.53E-01 1.76E-01
21 singlet -101.671577 4.61 37203 268.796 2.58E-02 4.55E-01 1.34E-03 1.44E-01 4.77E-01
22 singlet -101.671370 4.62 37249 268.469 9.42E-02 -6.28E-02 5.08E-02 -9.09E-01 9.12E-01
23 singlet -101.670720 4.64 37391 267.443 2.30E-02 3.34E-02 3.96E-01 -2.11E-01 4.50E-01
24 singlet -101.670514 4.64 37437 267.121 5.33E-03 1.01E-01 -1.65E-01 -9.65E-02 2.16E-01
25 singlet -101.670040 4.65 37541 266.381 3.03E-02 3.67E-01 2.30E-02 -3.61E-01 5.16E-01
26 singlet -101.669735 4.66 37608 265.906 2.18E-02 -2.46E-01 -3.48E-01 9.13E-02 4.37E-01
27 singlet -101.668308 4.70 37921 263.710 4.99E-02 -4.18E-01 7.51E-02 -5.02E-01 6.58E-01
28 singlet -101.667232 4.73 38157 262.078 1.65E-02 1.81E-02 -1.06E-01 -3.62E-01 3.78E-01
29 singlet -101.666455 4.75 38327 260.912 2.62E-03 1.47E-01 3.46E-03 -2.64E-02 1.50E-01
30 singlet -101.666009 4.76 38425 260.247 1.49E-02 1.40E-01 2.73E-01 -1.83E-01 3.57E-01
31 singlet -101.665531 4.78 38530 259.538 1.61E-02 2.13E-01 2.61E-01 1.54E-01 3.70E-01
32 singlet -101.665302 4.78 38580 259.201 8.57E-03 1.37E-01 -1.40E-01 1.86E-01 2.70E-01
33 singlet -101.664948 4.79 38658 258.680 6.00E-03 2.20E-01 -5.20E-02 3.06E-03 2.26E-01
34 singlet -101.663754 4.83 38920 256.938 1.46E-02 1.01E-01 2.84E-01 1.79E-01 3.51E-01
35 singlet -101.663585 4.83 38957 256.694 1.23E-02 -5.65E-02 -3.04E-01 -9.38E-02 3.23E-01
36 singlet -101.662748 4.85 39141 255.489 1.39E-02 -5.94E-02 1.03E-01 3.20E-01 3.42E-01
37 singlet -101.662501 4.86 39195 255.136 2.43E-02 3.58E-01 6.52E-02 -2.68E-01 4.52E-01
38 singlet -101.662025 4.87 39300 254.458 9.59E-03 2.40E-01 -5.15E-02 1.41E-01 2.83E-01
39 singlet -101.661509 4.89 39413 253.726 4.52E-03 -1.36E-01 -1.32E-01 3.94E-02 1.94E-01
40 singlet -101.660868 4.90 39554 252.824 4.46E-03 2.78E-02 1.69E-01 8.73E-02 1.92E-01
41 singlet -101.660477 4.91 39639 252.276 1.63E-03 6.24E-02 8.99E-02 -4.00E-02 1.16E-01
42 singlet -101.659345 4.95 39888 250.705 1.70E-02 3.37E-01 -1.54E-01 -5.43E-02 3.75E-01
43 singlet -101.658762 4.96 40016 249.903 3.92E-03 1.67E-01 -6.04E-02 -2.10E-02 1.79E-01
44 singlet -101.658329 4.97 40111 249.312 2.39E-02 4.14E-01 1.53E-01 2.01E-02 4.42E-01
45 singlet -101.657956 4.98 40193 248.804 1.37E-03 -4.29E-02 -1.06E-02 -9.63E-02 1.06E-01
46 singlet -101.657637 4.99 40263 248.370 4.56E-02 -3.02E-01 2.87E-01 4.46E-01 6.11E-01
47 singlet -101.656571 5.02 40497 246.936 1.69E-02 2.41E-01 -1.12E-01 2.58E-01 3.71E-01
48 singlet -101.656245 5.03 40568 246.501 8.71E-04 4.45E-02 -6.30E-02 3.34E-02 8.41E-02
49 singlet -101.655972 5.04 40628 246.137 2.64E-04 1.62E-02 2.39E-02 3.61E-02 4.62E-02
50 singlet -101.655298 5.06 40776 245.244 2.38E-02 3.88E-01 -1.32E-01 1.57E-01 4.39E-01
51 singlet -101.654973 5.06 40848 244.815 2.70E-02 3.59E-01 -1.53E-01 -2.55E-01 4.66E-01
52 singlet -101.653941 5.09 41074 243.465 1.45E-02 -2.80E-01 -1.93E-02 -1.93E-01 3.41E-01
53 singlet -101.653715 5.10 41124 243.172 1.38E-03 -7.76E-02 1.31E-02 -7.01E-02 1.05E-01
54 singlet -101.653011 5.12 41278 242.261 1.19E-02 2.02E-01 6.74E-02 2.22E-01 3.08E-01
55 singlet -101.652323 5.14 41429 241.378 4.78E-02 -4.34E-01 8.87E-02 4.28E-01 6.16E-01
56 singlet -101.652053 5.14 41488 241.034 5.72E-03 4.01E-02 1.69E-01 -1.22E-01 2.13E-01
57 singlet -101.651644 5.15 41578 240.513 3.42E-02 4.11E-01 -1.11E-01 2.98E-01 5.20E-01
58 singlet -101.651081 5.17 41702 239.801 1.21E-02 -8.28E-02 -2.19E-02 2.98E-01 3.10E-01
59 singlet -101.650485 5.19 41833 239.051 3.71E-02 5.25E-01 -9.11E-02 8.86E-02 5.40E-01
60 singlet -101.649913 5.20 41958 238.336 5.55E-03 -1.11E-01 -1.11E-02 1.76E-01 2.08E-01
61 singlet -101.649073 5.22 42142 237.293 8.67E-03 3.63E-02 4.17E-02 -2.54E-01 2.60E-01
62 singlet -101.649057 5.23 42146 237.274 5.93E-04 -6.55E-02 1.72E-02 -6.49E-03 6.81E-02
63 singlet -101.648499 5.24 42268 236.586 1.47E-03 -2.56E-02 -3.89E-02 9.63E-02 1.07E-01
64 singlet -101.647901 5.26 42400 235.853 9.71E-03 2.33E-02 -6.06E-02 -2.66E-01 2.74E-01
65 singlet -101.647415 5.27 42506 235.262 7.54E-04 5.01E-02 -1.93E-02 5.44E-02 7.64E-02
66 singlet -101.646941 5.28 42610 234.688 1.36E-03 -9.28E-02 -1.61E-02 4.12E-02 1.02E-01
67 singlet -101.646869 5.28 42626 234.600 2.17E-03 -5.72E-02 -3.62E-02 -1.10E-01 1.29E-01
68 singlet -101.646604 5.29 42684 234.281 1.06E-03 6.28E-03 6.85E-02 -5.91E-02 9.07E-02
69 singlet -101.646232 5.30 42766 233.834 1.23E-03 -4.68E-03 -7.50E-02 -6.18E-02 9.73E-02
70 singlet -101.645395 5.33 42950 232.833 2.87E-02 -1.72E-03 1.64E-02 -4.68E-01 4.69E-01
71 singlet -101.645011 5.34 43034 232.378 4.41E-03 1.07E-01 -1.42E-01 4.56E-02 1.83E-01
72 singlet -101.644776 5.34 43085 232.099 1.99E-02 -1.35E-01 1.35E-01 3.40E-01 3.90E-01
73 singlet -101.644537 5.35 43138 231.817 5.21E-04 -5.88E-02 -1.72E-02 1.45E-02 6.30E-02
74 singlet -101.644268 5.36 43197 231.500 2.43E-03 3.84E-02 1.26E-01 -3.39E-02 1.36E-01
75 singlet -101.643802 5.37 43299 230.954 1.65E-02 1.24E-01 -7.89E-02 3.22E-01 3.54E-01
76 singlet -101.643646 5.37 43333 230.771 6.16E-03 -1.35E-01 -3.00E-02 -1.66E-01 2.16E-01
77 singlet -101.643205 5.38 43430 230.257 1.27E-02 2.21E-01 5.42E-02 2.11E-01 3.10E-01
78 singlet -101.642630 5.40 43556 229.590 1.48E-02 -7.28E-02 2.45E-01 -2.15E-01 3.34E-01
79 singlet -101.641816 5.42 43735 228.651 1.21E-02 2.08E-02 -2.90E-01 7.96E-02 3.02E-01
80 singlet -101.641605 5.43 43781 228.410 6.44E-03 -9.32E-02 1.99E-01 2.27E-03 2.20E-01
81 singlet -101.641367 5.43 43834 228.138 2.75E-03 4.06E-02 -6.80E-02 -1.20E-01 1.43E-01
82 singlet -101.640940 5.45 43927 227.651 3.78E-03 -1.43E-01 -7.59E-02 -4.45E-02 1.68E-01
83 singlet -101.640734 5.45 43973 227.416 1.68E-02 -1.75E-01 1.72E-02 -3.08E-01 3.55E-01
84 singlet -101.640608 5.46 44000 227.274 2.70E-02 -1.55E-01 6.74E-02 -4.16E-01 4.49E-01
85 singlet -101.639576 5.48 44227 226.110 1.07E-02 -5.48E-02 7.23E-02 2.68E-01 2.83E-01
86 singlet -101.639269 5.49 44294 225.766 3.85E-02 -1.06E-01 -1.67E-01 -4.97E-01 5.35E-01
87 singlet -101.638900 5.50 44375 225.354 7.75E-03 1.77E-01 6.89E-03 -1.61E-01 2.39E-01
88 singlet -101.638749 5.51 44408 225.186 5.17E-03 -1.68E-01 -7.55E-02 6.49E-02 1.95E-01
89 singlet -101.638373 5.52 44491 224.769 3.97E-03 7.05E-02 -1.52E-01 -3.37E-02 1.71E-01
90 singlet -101.638104 5.52 44550 224.470 2.17E-02 -3.74E-01 6.33E-02 1.27E-01 4.01E-01
91 singlet -101.637704 5.53 44638 224.029 1.13E-02 -2.01E-01 -1.98E-01 -6.13E-02 2.89E-01
92 singlet -101.636895 5.56 44815 223.141 1.81E-02 -1.59E-01 3.22E-01 -6.35E-02 3.65E-01
93 singlet -101.636607 5.56 44878 222.827 3.14E-03 -6.24E-02 -5.66E-02 -1.26E-01 1.51E-01
94 singlet -101.636316 5.57 44942 222.510 1.54E-02 -2.75E-01 1.60E-01 1.06E-01 3.36E-01
95 singlet -101.636119 5.58 44985 222.296 1.03E-02 2.16E-01 -1.37E-01 9.87E-02 2.74E-01
96 singlet -101.635888 5.58 45036 222.047 3.42E-03 -1.52E-01 -1.55E-02 -3.74E-02 1.58E-01
97 singlet -101.635170 5.60 45194 221.272 3.94E-03 1.06E-01 -1.28E-01 2.93E-02 1.69E-01
98 singlet -101.634789 5.61 45277 220.863 1.11E-02 -1.28E-01 -3.32E-02 2.51E-01 2.84E-01
99 singlet -101.634612 5.62 45316 220.674 2.11E-02 -2.99E-01 -2.46E-01 5.42E-02 3.91E-01
100 singlet -101.634304 5.63 45384 220.345 2.05E-02 3.21E-01 7.74E-03 -2.14E-01 3.86E-01
101 singlet -101.634210 5.63 45404 220.245 6.21E-03 -1.59E-01 1.08E-01 -8.85E-02 2.12E-01
102 singlet -101.633694 5.64 45518 219.697 1.36E-02 -1.52E-02 1.07E-01 2.95E-01 3.14E-01
103 singlet -101.633065 5.66 45656 219.033 2.48E-02 -1.46E-01 -3.78E-01 1.19E-01 4.22E-01
104 singlet -101.632711 5.67 45733 218.661 5.35E-03 -1.78E-01 -7.63E-02 2.79E-02 1.96E-01
105 singlet -101.632401 5.68 45801 218.336 2.19E-02 -3.16E-01 -2.17E-01 1.01E-01 3.97E-01
106 singlet -101.631840 5.69 45924 217.751 1.13E-02 -1.41E-01 2.22E-01 1.11E-01 2.85E-01
107 singlet -101.631290 5.71 46045 217.180 2.77E-02 -2.61E-01 -1.06E-01 -3.44E-01 4.45E-01
108 singlet -101.630801 5.72 46153 216.674 2.32E-03 -5.72E-02 -2.02E-02 1.13E-01 1.28E-01
109 singlet -101.630403 5.73 46240 216.266 4.64E-02 4.48E-01 3.00E-01 1.97E-01 5.75E-01
110 singlet -101.630227 5.74 46278 216.085 3.80E-03 -1.43E-01 7.38E-02 3.32E-02 1.64E-01
111 singlet -101.629662 5.75 46403 215.507 3.62E-02 -4.93E-01 1.06E-01 4.57E-02 5.07E-01
112 singlet -101.629353 5.76 46470 215.193 1.57E-02 2.89E-01 -9.89E-02 1.33E-01 3.34E-01
113 singlet -101.628314 5.79 46698 214.143 2.77E-02 -1.97E-02 -3.03E-01 -3.21E-01 4.42E-01
114 singlet -101.627542 5.81 46868 213.368 1.81E-02 -1.45E-01 6.74E-02 -3.18E-01 3.57E-01
115 singlet -101.627357 5.82 46908 213.183 5.07E-03 1.54E-01 8.86E-02 6.34E-02 1.88E-01
116 singlet -101.627018 5.83 46983 212.845 7.67E-03 -1.32E-02 -6.85E-02 2.21E-01 2.31E-01
117 singlet -101.626925 5.83 47003 212.754 1.26E-02 2.68E-02 -2.95E-01 1.93E-02 2.97E-01
118 singlet -101.626733 5.83 47045 212.563 1.42E-02 -5.86E-02 4.80E-02 -3.06E-01 3.15E-01
119 singlet -101.626425 5.84 47113 212.258 2.65E-02 -3.99E-01 8.88E-02 1.33E-01 4.30E-01
120 singlet -101.626186 5.85 47165 212.022 1.95E-02 2.54E-01 1.93E-01 -1.85E-01 3.69E-01
121 singlet -101.625769 5.86 47257 211.611 8.90E-03 -2.21E-01 -7.96E-02 8.09E-02 2.49E-01
122 singlet -101.625507 5.87 47315 211.354 2.68E-02 -5.24E-02 3.60E-01 2.32E-01 4.32E-01
123 singlet -101.625425 5.87 47332 211.274 1.26E-03 -4.29E-03 -4.87E-02 -7.98E-02 9.36E-02
124 singlet -101.624826 5.88 47464 210.689 4.53E-03 3.84E-02 6.36E-02 -1.61E-01 1.77E-01
125 singlet -101.624451 5.89 47546 210.324 3.57E-03 1.41E-01 5.23E-03 -6.80E-02 1.57E-01
126 singlet -101.623976 5.91 47650 209.864 2.12E-02 -2.41E-01 2.74E-01 -1.14E-01 3.83E-01
127 singlet -101.623660 5.92 47720 209.559 1.72E-02 -1.08E-01 2.91E-01 -1.47E-01 3.44E-01
128 singlet -101.623636 5.92 47725 209.536 2.08E-02 -3.35E-01 -1.19E-02 1.74E-01 3.78E-01
129 singlet -101.623269 5.93 47806 209.182 2.50E-03 -1.01E-01 -1.41E-02 8.27E-02 1.31E-01
130 singlet -101.622808 5.94 47907 208.741 3.56E-02 -4.73E-01 5.45E-02 1.32E-01 4.94E-01
131 singlet -101.622565 5.95 47960 208.509 3.15E-03 1.04E-01 1.03E-01 6.98E-03 1.47E-01
132 singlet -101.622514 5.95 47971 208.460 2.31E-02 -3.67E-01 8.41E-02 -1.29E-01 3.98E-01
133 singlet -101.622250 5.95 48029 208.208 7.99E-03 1.85E-01 -2.98E-02 -1.39E-01 2.34E-01
134 singlet -101.621820 5.97 48124 207.800 2.96E-03 1.25E-01 -1.07E-02 -6.53E-02 1.42E-01
135 singlet -101.621481 5.98 48198 207.479 6.06E-02 5.59E-01 -1.92E-01 -2.54E-01 6.43E-01
136 singlet -101.621209 5.98 48258 207.222 2.36E-02 -1.66E-01 -9.80E-02 3.51E-01 4.01E-01
137 singlet -101.621123 5.99 48277 207.142 6.48E-03 -2.07E-01 1.17E-02 -2.89E-02 2.10E-01
138 singlet -101.620600 6.00 48391 206.651 6.82E-04 3.98E-02 -4.61E-02 -3.02E-02 6.81E-02
139 singlet -101.620270 6.01 48464 206.342 2.36E-02 -2.62E-01 2.63E-01 1.49E-01 4.00E-01
140 singlet -101.619786 6.02 48570 205.890 4.73E-02 3.78E-02 -5.35E-01 -1.81E-01 5.66E-01
141 singlet -101.619366 6.03 48662 205.500 5.53E-02 -5.05E-01 3.04E-01 1.62E-01 6.11E-01
142 singlet -101.619220 6.04 48694 205.365 3.70E-03 -8.66E-02 2.93E-02 -1.29E-01 1.58E-01
143 singlet -101.619112 6.04 48718 205.265 1.82E-03 5.68E-02 -9.45E-02 -1.31E-02 1.11E-01
144 singlet -101.618783 6.05 48790 204.961 6.05E-03 1.18E-01 -7.93E-02 -1.43E-01 2.02E-01
145 singlet -101.618670 6.05 48815 204.857 2.69E-02 -1.82E-01 -3.64E-01 -1.23E-01 4.26E-01
146 singlet -101.618210 6.06 48916 204.434 1.00E-02 7.81E-02 6.28E-02 2.40E-01 2.60E-01
147 singlet -101.618056 6.07 48950 204.293 7.04E-03 3.37E-02 1.06E-01 -1.86E-01 2.17E-01
148 singlet -101.617652 6.08 49038 203.924 9.65E-03 -5.72E-02 -1.08E-01 -2.23E-01 2.54E-01
149 singlet -101.617576 6.08 49055 203.855 1.22E-02 1.49E-01 -1.94E-01 -1.48E-01 2.86E-01
150 singlet -101.617437 6.09 49086 203.728 1.42E-03 5.99E-02 -3.47E-02 6.92E-02 9.79E-02
151 singlet -101.616872 6.10 49210 203.215 1.50E-02 -2.62E-01 9.19E-02 1.52E-01 3.17E-01
152 singlet -101.616555 6.11 49279 202.927 3.04E-02 3.04E-01 -6.85E-02 -3.25E-01 4.51E-01
153 singlet -101.616304 6.12 49334 202.701 8.41E-03 -1.75E-01 9.02E-02 1.30E-01 2.36E-01
154 singlet -101.616071 6.12 49385 202.491 7.37E-03 -2.17E-02 2.20E-01 4.06E-03 2.21E-01
155 singlet -101.615727 6.13 49461 202.182 5.46E-05 -2.79E-03 1.10E-02 -1.52E-02 1.89E-02
156 singlet -101.615650 6.13 49478 202.113 4.10E-02 -2.47E-01 4.60E-01 6.74E-03 5.22E-01
157 singlet -101.615171 6.15 49583 201.684 7.72E-03 2.02E-01 -3.55E-03 1.01E-01 2.26E-01
158 singlet -101.615024 6.15 49615 201.553 6.10E-02 3.14E-01 5.47E-01 7.92E-02 6.36E-01
159 singlet -101.614742 6.16 49677 201.302 1.94E-02 -2.00E-01 -2.18E-01 -2.02E-01 3.59E-01
160 singlet -101.614482 6.17 49734 201.071 1.76E-02 -1.05E-01 -3.07E-01 1.05E-01 3.41E-01
161 singlet -101.613994 6.18 49841 200.639 1.65E-02 8.01E-02 -1.92E-01 2.57E-01 3.31E-01
162 singlet -101.613748 6.19 49895 200.422 1.83E-02 4.87E-02 3.41E-01 4.03E-02 3.47E-01
163 singlet -101.613590 6.19 49930 200.283 7.18E-04 -4.48E-02 8.63E-03 5.15E-02 6.88E-02
164 singlet -101.613232 6.20 50008 199.968 4.15E-02 -2.90E-01 4.32E-01 4.18E-02 5.23E-01
165 singlet -101.612961 6.21 50068 199.730 1.65E-02 -2.03E-01 -5.85E-02 -2.52E-01 3.29E-01
166 singlet -101.612772 6.21 50110 199.565 2.30E-02 -2.57E-01 -9.97E-02 -2.73E-01 3.88E-01
167 singlet -101.612505 6.22 50168 199.332 1.03E-02 -2.02E-01 1.05E-01 1.27E-01 2.61E-01
168 singlet -101.612103 6.23 50256 198.982 9.63E-02 -1.95E-02 1.14E-01 7.85E-01 7.94E-01
169 singlet -101.612043 6.23 50269 198.930 2.74E-02 -3.78E-01 1.89E-01 1.11E-03 4.23E-01
170 singlet -101.611747 6.24 50334 198.673 3.05E-03 -4.84E-02 -4.55E-02 -1.24E-01 1.41E-01
171 singlet -101.611645 6.24 50357 198.585 3.58E-02 4.83E-01 6.32E-03 2.40E-02 4.84E-01
172 singlet -101.611418 6.25 50407 198.389 5.27E-02 -3.39E-01 -4.74E-02 -4.76E-01 5.87E-01
173 singlet -101.611007 6.26 50497 198.035 4.05E-02 -2.19E-01 4.05E-01 2.26E-01 5.14E-01
174 singlet -101.610764 6.27 50550 197.825 2.34E-02 3.08E-01 -2.25E-01 8.30E-02 3.90E-01
175 singlet -101.610522 6.27 50603 197.618 1.15E-02 2.54E-01 -7.70E-02 -6.32E-02 2.73E-01
176 singlet -101.610004 6.29 50717 197.174 2.29E-02 2.65E-01 1.58E-01 -2.31E-01 3.86E-01
177 singlet -101.609908 6.29 50738 197.093 4.47E-02 1.92E-01 4.92E-01 1.04E-01 5.39E-01
178 singlet -101.609778 6.29 50767 196.982 7.08E-03 -1.09E-01 1.83E-01 1.57E-02 2.14E-01
179 singlet -101.609489 6.30 50830 196.736 4.07E-02 -1.06E-01 -4.68E-01 -1.81E-01 5.13E-01
180 singlet -101.609006 6.32 50936 196.327 1.03E-02 2.51E-01 -5.08E-02 -2.83E-02 2.58E-01
181 singlet -101.608693 6.32 51005 196.062 6.71E-04 6.10E-02 2.04E-02 -1.36E-02 6.58E-02
182 singlet -101.608628 6.33 51019 196.007 1.91E-02 1.83E-01 4.14E-02 2.96E-01 3.51E-01
183 singlet -101.608062 6.34 51143 195.531 7.50E-02 -1.15E-01 4.20E-01 5.41E-01 6.95E-01
184 singlet -101.607874 6.35 51185 195.373 6.25E-02 2.06E-01 5.42E-01 -2.56E-01 6.34E-01
185 singlet -101.607777 6.35 51206 195.293 2.07E-02 -1.69E-02 8.25E-02 -3.55E-01 3.65E-01
186 singlet -101.607618 6.35 51241 195.160 4.95E-02 -3.87E-01 -3.44E-01 -2.23E-01 5.64E-01
187 singlet -101.607340 6.36 51302 194.928 1.07E-02 -1.55E-01 1.91E-01 8.91E-02 2.62E-01
188 singlet -101.607161 6.37 51341 194.778 9.86E-03 7.94E-02 2.38E-01 -1.77E-02 2.51E-01
189 singlet -101.607001 6.37 51376 194.645 1.26E-01 7.29E-01 1.71E-01 5.00E-01 9.01E-01
190 singlet -101.606552 6.38 51475 194.273 4.84E-02 3.96E-01 1.90E-01 3.40E-01 5.56E-01
191 singlet -101.606422 6.39 51503 194.165 4.26E-02 3.47E-01 1.90E-01 3.39E-01 5.22E-01
192 singlet -101.606068 6.40 51581 193.873 4.89E-02 -5.10E-01 -6.76E-02 -2.16E-01 5.58E-01
193 singlet -101.605603 6.41 51683 193.489 7.57E-03 -1.82E-01 1.21E-01 -1.34E-02 2.19E-01
194 singlet -101.605524 6.41 51700 193.425 2.39E-02 -1.76E-02 -3.62E-01 -1.44E-01 3.90E-01
195 singlet -101.605374 6.41 51733 193.302 6.32E-03 -1.77E-01 -6.23E-02 -6.87E-02 2.00E-01
196 singlet -101.605290 6.42 51752 193.233 1.13E-02 -1.39E-01 -2.24E-01 4.53E-02 2.68E-01
197 singlet -101.604864 6.43 51845 192.884 2.34E-02 -1.60E-01 3.49E-01 3.55E-02 3.86E-01
198 singlet -101.604814 6.43 51856 192.844 7.68E-03 2.05E-01 -7.95E-02 1.00E-02 2.20E-01
199 singlet -101.604372 6.44 51953 192.483 6.86E-02 2.13E-01 6.20E-01 6.86E-02 6.59E-01
200 singlet -101.604198 6.45 51991 192.342 1.14E-02 1.88E-01 -1.90E-01 1.35E-02 2.68E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.47Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 113a -0.2569 1.93
112a -4.4153 113a -0.2569 96.57
112a -4.4153 114a -0.1541 1.03

2 singlet∆E (eV): 3.56Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 114a -0.1541 2.21
112a -4.4153 113a -0.2569 1.06
112a -4.4153 114a -0.1541 95.9

3 singlet∆E (eV): 3.86Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 113a -0.2569 1.3
109a -4.7499 113a -0.2569 6.57
110a -4.7366 113a -0.2569 86.89
111a -4.7253 113a -0.2569 1.59

4 singlet∆E (eV): 3.95Osc. strength : 7.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 114a -0.1541 1.5
109a -4.7499 114a -0.1541 6.97
110a -4.7366 114a -0.1541 85.64
111a -4.7253 114a -0.1541 1.5
112a -4.4153 115a 0.2775 1.05

5 singlet∆E (eV): 3.96Osc. strength : 4.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7366 113a -0.2569 1.76
111a -4.7253 113a -0.2569 92.55
111a -4.7253 114a -0.1541 2.16

6 singlet∆E (eV): 3.98Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7366 113a -0.2569 2.09
110a -4.7366 116a 0.4861 4.08
110a -4.7366 118a 0.6481 2.8
112a -4.4153 115a 0.2775 70.59
112a -4.4153 116a 0.4861 3.44
112a -4.4153 117a 0.5461 6.54
112a -4.4153 118a 0.6481 4.38

7 singlet∆E (eV): 3.99Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 113a -0.2569 88.53
110a -4.7366 113a -0.2569 5.83

8 singlet∆E (eV): 4.00Osc. strength : 9.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -4.7253 113a -0.2569 3.32
111a -4.7253 114a -0.1541 82.26
111a -4.7253 118a 0.6481 1.73
111a -4.7253 120a 0.8126 2.78
111a -4.7253 123a 1.0675 1.02
111a -4.7253 124a 1.1384 3.19

9 singlet∆E (eV): 4.10Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 114a -0.1541 88.98
110a -4.7366 114a -0.1541 7.95

10 singlet∆E (eV): 4.11Osc. strength : 6.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 115a 0.2775 1.09
110a -4.7366 115a 0.2775 21.21
110a -4.7366 117a 0.5461 8.73
110a -4.7366 121a 0.9557 1.52
112a -4.4153 115a 0.2775 1.54
112a -4.4153 116a 0.4861 42.41
112a -4.4153 117a 0.5461 8.07
112a -4.4153 118a 0.6481 8.46

11 singlet∆E (eV): 4.19Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -4.7253 113a -0.2569 1.18
111a -4.7253 115a 0.2775 39.04
111a -4.7253 116a 0.4861 22.68
111a -4.7253 117a 0.5461 1.74
111a -4.7253 118a 0.6481 22.3
111a -4.7253 119a 0.7158 1.74
111a -4.7253 122a 1.0092 3.98

12 singlet∆E (eV): 4.21Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 113a -0.2569 1.32
109a -4.7499 115a 0.2775 29.72
109a -4.7499 116a 0.4861 15.47
109a -4.7499 117a 0.5461 25.52
109a -4.7499 118a 0.6481 1.46
109a -4.7499 120a 0.8126 5.17
109a -4.7499 121a 0.9557 8.1
110a -4.7366 115a 0.2775 2.64
110a -4.7366 116a 0.4861 1.59
110a -4.7366 117a 0.5461 2.24

13 singlet∆E (eV): 4.26Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 113a -0.2569 1.78
109a -4.7499 114a -0.1541 1
109a -4.7499 115a 0.2775 2.21
109a -4.7499 116a 0.4861 1.65
109a -4.7499 117a 0.5461 4.58
109a -4.7499 118a 0.6481 2.99
109a -4.7499 119a 0.7158 32.79
109a -4.7499 120a 0.8126 21.16
109a -4.7499 123a 1.0675 12.33
109a -4.7499 124a 1.1384 6.26

14 singlet∆E (eV): 4.27Osc. strength : 3.97E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7366 115a 0.2775 2.77
110a -4.7366 123a 1.0675 1.31
112a -4.4153 115a 0.2775 2.61
112a -4.4153 116a 0.4861 26.2
112a -4.4153 117a 0.5461 17.57
112a -4.4153 118a 0.6481 20.93
112a -4.4153 119a 0.7158 7.78
112a -4.4153 120a 0.8126 10.32

15 singlet∆E (eV): 4.37Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 115a 0.2775 1.58
110a -4.7366 116a 0.4861 5.06
110a -4.7366 117a 0.5461 1.87
110a -4.7366 118a 0.6481 4.6
110a -4.7366 121a 0.9557 1.22
110a -4.7366 122a 1.0092 1.86
112a -4.4153 115a 0.2775 17.38
112a -4.4153 117a 0.5461 23.21
112a -4.4153 118a 0.6481 19.93
112a -4.4153 120a 0.8126 8.8

16 singlet∆E (eV): 4.39Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -4.7253 114a -0.1541 12.08
111a -4.7253 116a 0.4861 6.28
111a -4.7253 117a 0.5461 4.33
111a -4.7253 118a 0.6481 14.92
111a -4.7253 119a 0.7158 5.12
111a -4.7253 120a 0.8126 20.49
111a -4.7253 122a 1.0092 4.41
111a -4.7253 123a 1.0675 6.59
111a -4.7253 124a 1.1384 17.86
111a -4.7253 125a 1.1597 1.4

17 singlet∆E (eV): 4.42Osc. strength : 2.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7366 118a 0.6481 1.96
110a -4.7366 119a 0.7158 2.52
110a -4.7366 124a 1.1384 1.42
112a -4.4153 116a 0.4861 10.68
112a -4.4153 117a 0.5461 2.04
112a -4.4153 118a 0.6481 5.84
112a -4.4153 119a 0.7158 54.57
112a -4.4153 120a 0.8126 10.2
112a -4.4153 121a 0.9557 1.04

18 singlet∆E (eV): 4.50Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 115a 0.2775 3.1
110a -4.7366 115a 0.2775 37.19
110a -4.7366 116a 0.4861 1.97
110a -4.7366 117a 0.5461 3.89
112a -4.4153 116a 0.4861 10.1
112a -4.4153 117a 0.5461 28.94
112a -4.4153 118a 0.6481 1.02
112a -4.4153 119a 0.7158 1.13
112a -4.4153 120a 0.8126 3
112a -4.4153 121a 0.9557 1.87

19 singlet∆E (eV): 4.56Osc. strength : 7.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 113a -0.2569 10.82
108a -5.4821 115a 0.2775 1.04
109a -4.7499 116a 0.4861 1.68
110a -4.7366 115a 0.2775 13.68
110a -4.7366 116a 0.4861 18.2
110a -4.7366 117a 0.5461 2.32
110a -4.7366 120a 0.8126 3.72
110a -4.7366 121a 0.9557 2.74
112a -4.4153 117a 0.5461 4.96
112a -4.4153 118a 0.6481 9.98

20 singlet∆E (eV): 4.56Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 113a -0.2569 1.39
108a -5.4821 113a -0.2569 82.93
110a -4.7366 115a 0.2775 2.53
110a -4.7366 116a 0.4861 2.35
112a -4.4153 113a -0.2569 1.83
112a -4.4153 121a 0.9557 1.63

21 singlet∆E (eV): 4.61Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 114a -0.1541 3.51
110a -4.7366 115a 0.2775 4.61
110a -4.7366 116a 0.4861 5.55
110a -4.7366 117a 0.5461 1.49
110a -4.7366 119a 0.7158 1.8
110a -4.7366 121a 0.9557 3.26
111a -4.7253 115a 0.2775 1.64
112a -4.4153 116a 0.4861 1.47
112a -4.4153 118a 0.6481 2.63
112a -4.4153 119a 0.7158 11.57

22 singlet∆E (eV): 4.62Osc. strength : 9.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 113a -0.2569 1.01
108a -5.4821 114a -0.1541 12.03
110a -4.7366 116a 0.4861 1.07
110a -4.7366 117a 0.5461 1.28
110a -4.7366 118a 0.6481 6.59
110a -4.7366 119a 0.7158 3.84
110a -4.7366 120a 0.8126 3.81
110a -4.7366 122a 1.0092 1.37
111a -4.7253 115a 0.2775 5.31
111a -4.7253 116a 0.4861 1.56

23 singlet∆E (eV): 4.64Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 114a -0.1541 12.3
110a -4.7366 115a 0.2775 1.41
111a -4.7253 115a 0.2775 40.04
111a -4.7253 116a 0.4861 7.83
111a -4.7253 118a 0.6481 10.03
111a -4.7253 119a 0.7158 1.78
111a -4.7253 122a 1.0092 10.09
111a -4.7253 125a 1.1597 1.87
111a -4.7253 127a 1.3301 1.22
112a -4.4153 124a 1.1384 2.46

24 singlet∆E (eV): 4.64Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 114a -0.1541 20.38
109a -4.7499 115a 0.2775 6.79
109a -4.7499 117a 0.5461 1.2
109a -4.7499 121a 0.9557 2.73
110a -4.7366 125a 1.1597 1.8
110a -4.7366 127a 1.3301 2
111a -4.7253 115a 0.2775 4.84
111a -4.7253 116a 0.4861 1.14
111a -4.7253 118a 0.6481 1.11
111a -4.7253 122a 1.0092 1.51

25 singlet∆E (eV): 4.65Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 114a -0.1541 27.18
109a -4.7499 115a 0.2775 8.06
109a -4.7499 117a 0.5461 5.15
109a -4.7499 121a 0.9557 2.75
110a -4.7366 116a 0.4861 16.91
110a -4.7366 117a 0.5461 9.45
110a -4.7366 118a 0.6481 1.69
112a -4.4153 119a 0.7158 1.69
112a -4.4153 120a 0.8126 1.04
112a -4.4153 121a 0.9557 5.42

26 singlet∆E (eV): 4.66Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 115a 0.2775 37.2
109a -4.7499 116a 0.4861 4.54
109a -4.7499 117a 0.5461 5.07
109a -4.7499 121a 0.9557 13.22
109a -4.7499 128a 1.3470 1.76
110a -4.7366 115a 0.2775 3.82
110a -4.7366 117a 0.5461 6.38
110a -4.7366 121a 0.9557 3.03
112a -4.4153 118a 0.6481 1.1
112a -4.4153 119a 0.7158 1.2

27 singlet∆E (eV): 4.70Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 113a -0.2569 4.03
107a -5.7003 114a -0.1541 1.86
108a -5.4821 114a -0.1541 13.94
110a -4.7366 116a 0.4861 5.37
110a -4.7366 117a 0.5461 6.87
110a -4.7366 118a 0.6481 1.55
110a -4.7366 119a 0.7158 8.39
110a -4.7366 120a 0.8126 6.06
110a -4.7366 126a 1.2292 1.13
112a -4.4153 118a 0.6481 3.55

28 singlet∆E (eV): 4.73Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.9213 113a -0.2569 2.85
107a -5.7003 113a -0.2569 80.49
107a -5.7003 114a -0.1541 1.25
108a -5.4821 113a -0.2569 1.11
108a -5.4821 114a -0.1541 1.14
110a -4.7366 113a -0.2569 1.41
110a -4.7366 116a 0.4861 1.28
110a -4.7366 119a 0.7158 1.59
112a -4.4153 122a 1.0092 1.49
112a -4.4153 124a 1.1384 1.51

29 singlet∆E (eV): 4.75Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 113a -0.2569 5.2
107a -5.7003 114a -0.1541 1.87
109a -4.7499 117a 0.5461 2.69
110a -4.7366 116a 0.4861 16.21
110a -4.7366 117a 0.5461 1.27
110a -4.7366 118a 0.6481 3.04
110a -4.7366 119a 0.7158 9.92
110a -4.7366 122a 1.0092 2.6
110a -4.7366 127a 1.3301 1.6
111a -4.7253 117a 0.5461 1.06

30 singlet∆E (eV): 4.76Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 114a -0.1541 18.4
109a -4.7499 116a 0.4861 1.48
110a -4.7366 116a 0.4861 1.83
110a -4.7366 117a 0.5461 5.39
110a -4.7366 118a 0.6481 1.3
110a -4.7366 123a 1.0675 1.08
110a -4.7366 124a 1.1384 3.94
110a -4.7366 125a 1.1597 3.77
110a -4.7366 126a 1.2292 1.3
111a -4.7253 116a 0.4861 5.5

31 singlet∆E (eV): 4.78Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 114a -0.1541 1.84
110a -4.7366 117a 0.5461 1.62
110a -4.7366 118a 0.6481 1.31
111a -4.7253 116a 0.4861 39.86
111a -4.7253 118a 0.6481 8.46
111a -4.7253 119a 0.7158 8.69
111a -4.7253 120a 0.8126 2.27
111a -4.7253 121a 0.9557 1.14
111a -4.7253 122a 1.0092 3.49
111a -4.7253 124a 1.1384 9.55

32 singlet∆E (eV): 4.78Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 114a -0.1541 2.03
109a -4.7499 116a 0.4861 43.4
109a -4.7499 117a 0.5461 10.35
109a -4.7499 119a 0.7158 5.83
109a -4.7499 120a 0.8126 1
110a -4.7366 117a 0.5461 8.19
110a -4.7366 118a 0.6481 1.36
110a -4.7366 119a 0.7158 3.26
110a -4.7366 125a 1.1597 1.45
112a -4.4153 121a 0.9557 5.95

33 singlet∆E (eV): 4.79Osc. strength : 6.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 116a 0.4861 8.5
109a -4.7499 117a 0.5461 7.86
109a -4.7499 119a 0.7158 6.43
110a -4.7366 115a 0.2775 1.16
110a -4.7366 116a 0.4861 7.44
110a -4.7366 117a 0.5461 6.09
110a -4.7366 118a 0.6481 4.56
110a -4.7366 119a 0.7158 12.68
110a -4.7366 121a 0.9557 4.41
112a -4.4153 118a 0.6481 2.23

34 singlet∆E (eV): 4.83Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.9213 114a -0.1541 1.79
107a -5.7003 114a -0.1541 16.24
109a -4.7499 117a 0.5461 1.18
110a -4.7366 118a 0.6481 1.09
110a -4.7366 119a 0.7158 1.41
111a -4.7253 116a 0.4861 3.69
111a -4.7253 117a 0.5461 50.34
111a -4.7253 121a 0.9557 2.07
111a -4.7253 126a 1.2292 4.66
112a -4.4153 123a 1.0675 1.58

35 singlet∆E (eV): 4.83Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 113a -0.2569 1.85
106a -5.9213 113a -0.2569 4.64
106a -5.9213 114a -0.1541 4.33
107a -5.7003 114a -0.1541 33.63
110a -4.7366 125a 1.1597 1.18
111a -4.7253 117a 0.5461 25.27
111a -4.7253 126a 1.2292 1.91
112a -4.4153 123a 1.0675 6.76
112a -4.4153 127a 1.3301 5.23

36 singlet∆E (eV): 4.85Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 114a -0.1541 2.31
105a -5.9923 113a -0.2569 6.41
106a -5.9213 113a -0.2569 63.6
107a -5.7003 113a -0.2569 1.44
107a -5.7003 114a -0.1541 13.52
110a -4.7366 119a 0.7158 1.27

37 singlet∆E (eV): 4.86Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.9213 113a -0.2569 4.97
106a -5.9213 114a -0.1541 1.53
109a -4.7499 119a 0.7158 1.54
110a -4.7366 117a 0.5461 4.5
110a -4.7366 119a 0.7158 14.72
110a -4.7366 120a 0.8126 3.26
110a -4.7366 121a 0.9557 4.66
110a -4.7366 126a 1.2292 2.98
110a -4.7366 128a 1.3470 1.17
112a -4.4153 120a 0.8126 4.1

38 singlet∆E (eV): 4.87Osc. strength : 9.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 117a 0.5461 2.71
109a -4.7499 124a 1.1384 1.14
110a -4.7366 115a 0.2775 2.19
110a -4.7366 117a 0.5461 13.92
110a -4.7366 118a 0.6481 25.98
110a -4.7366 120a 0.8126 3.42
110a -4.7366 122a 1.0092 4.24
110a -4.7366 126a 1.2292 1.6
110a -4.7366 127a 1.3301 1.41
112a -4.4153 119a 0.7158 1.56

39 singlet∆E (eV): 4.89Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 115a 0.2775 3.19
109a -4.7499 116a 0.4861 1.18
109a -4.7499 117a 0.5461 9.7
109a -4.7499 118a 0.6481 2.68
109a -4.7499 121a 0.9557 18.62
109a -4.7499 122a 1.0092 3.2
109a -4.7499 123a 1.0675 2.7
109a -4.7499 124a 1.1384 14.86
109a -4.7499 125a 1.1597 13
109a -4.7499 127a 1.3301 6.48

40 singlet∆E (eV): 4.90Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 115a 0.2775 1.83
109a -4.7499 116a 0.4861 8.68
109a -4.7499 117a 0.5461 7.35
109a -4.7499 118a 0.6481 2.94
109a -4.7499 119a 0.7158 6.68
109a -4.7499 120a 0.8126 5.62
109a -4.7499 121a 0.9557 9.59
109a -4.7499 124a 1.1384 3.09
109a -4.7499 125a 1.1597 19.03
109a -4.7499 126a 1.2292 5.81

41 singlet∆E (eV): 4.91Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -4.7253 115a 0.2775 1.28
111a -4.7253 117a 0.5461 1.43
111a -4.7253 118a 0.6481 8.27
111a -4.7253 119a 0.7158 22.43
111a -4.7253 120a 0.8126 1.34
111a -4.7253 121a 0.9557 1.17
111a -4.7253 122a 1.0092 37.94
111a -4.7253 124a 1.1384 1.81
111a -4.7253 126a 1.2292 3.32
111a -4.7253 127a 1.3301 2.95

42 singlet∆E (eV): 4.95Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.9213 114a -0.1541 4.74
109a -4.7499 117a 0.5461 2.45
109a -4.7499 118a 0.6481 6.53
109a -4.7499 119a 0.7158 1.09
109a -4.7499 122a 1.0092 1.17
109a -4.7499 126a 1.2292 1.64
110a -4.7366 116a 0.4861 1.1
110a -4.7366 118a 0.6481 19.41
110a -4.7366 119a 0.7158 1.16
110a -4.7366 123a 1.0675 5.47

43 singlet∆E (eV): 4.96Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.9213 114a -0.1541 2.28
108a -5.4821 115a 0.2775 1.14
109a -4.7499 117a 0.5461 2.93
109a -4.7499 118a 0.6481 34.92
109a -4.7499 119a 0.7158 6.62
109a -4.7499 120a 0.8126 2.08
109a -4.7499 125a 1.1597 2.82
109a -4.7499 126a 1.2292 1.85
110a -4.7366 120a 0.8126 1.07
111a -4.7253 118a 0.6481 1.8

44 singlet∆E (eV): 4.97Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 114a -0.1541 1.79
106a -5.9213 114a -0.1541 54.38
107a -5.7003 114a -0.1541 1.96
108a -5.4821 114a -0.1541 1.1
109a -4.7499 118a 0.6481 9.7
109a -4.7499 119a 0.7158 3.7
110a -4.7366 118a 0.6481 1.32
111a -4.7253 127a 1.3301 1.83
112a -4.4153 123a 1.0675 2.27
112a -4.4153 124a 1.1384 1.98

45 singlet∆E (eV): 4.98Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.9213 114a -0.1541 6.96
111a -4.7253 115a 0.2775 1.46
111a -4.7253 117a 0.5461 2.8
111a -4.7253 118a 0.6481 1.33
111a -4.7253 120a 0.8126 2.78
111a -4.7253 122a 1.0092 1.18
111a -4.7253 123a 1.0675 13.35
111a -4.7253 124a 1.1384 7.15
111a -4.7253 125a 1.1597 6.44
111a -4.7253 126a 1.2292 6.24

46 singlet∆E (eV): 4.99Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.9213 114a -0.1541 11.91
107a -5.7003 114a -0.1541 1.35
109a -4.7499 118a 0.6481 6.59
109a -4.7499 119a 0.7158 2.98
109a -4.7499 125a 1.1597 1.32
110a -4.7366 119a 0.7158 1.2
111a -4.7253 127a 1.3301 1.95
112a -4.4153 121a 0.9557 4.44
112a -4.4153 123a 1.0675 11.1
112a -4.4153 124a 1.1384 6.53

47 singlet∆E (eV): 5.02Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 113a -0.2569 4.75
106a -5.9213 113a -0.2569 1.06
108a -5.4821 115a 0.2775 1.77
109a -4.7499 120a 0.8126 1.91
110a -4.7366 118a 0.6481 2.34
110a -4.7366 119a 0.7158 9.19
110a -4.7366 120a 0.8126 27.77
110a -4.7366 121a 0.9557 3.91
110a -4.7366 124a 1.1384 1.35
111a -4.7253 118a 0.6481 1.05

48 singlet∆E (eV): 5.03Osc. strength : 8.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 114a -0.1541 3
100a -6.7072 113a -0.2569 1.18
102a -6.3051 113a -0.2569 4.95
103a -6.1983 113a -0.2569 1.82
105a -5.9923 113a -0.2569 61.25
106a -5.9213 113a -0.2569 15.39
110a -4.7366 120a 0.8126 2.94
112a -4.4153 121a 0.9557 1.15

49 singlet∆E (eV): 5.04Osc. strength : 2.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7366 119a 0.7158 1.23
110a -4.7366 120a 0.8126 2.23
111a -4.7253 115a 0.2775 1.65
111a -4.7253 118a 0.6481 19.15
111a -4.7253 119a 0.7158 36.59
111a -4.7253 120a 0.8126 18.5
111a -4.7253 122a 1.0092 5.99
111a -4.7253 123a 1.0675 1.6
111a -4.7253 130a 1.5749 1.49
111a -4.7253 131a 1.6915 1.47

50 singlet∆E (eV): 5.06Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 121a 0.9557 1.05
110a -4.7366 119a 0.7158 2.02
110a -4.7366 120a 0.8126 14.39
110a -4.7366 121a 0.9557 13.25
110a -4.7366 124a 1.1384 3.18
110a -4.7366 125a 1.1597 6.39
110a -4.7366 128a 1.3470 1.93
112a -4.4153 121a 0.9557 4.77
112a -4.4153 122a 1.0092 1.93
112a -4.4153 123a 1.0675 2.4

51 singlet∆E (eV): 5.06Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 115a 0.2775 21.52
108a -5.4821 116a 0.4861 5.26
108a -5.4821 117a 0.5461 2.99
108a -5.4821 120a 0.8126 2.2
109a -4.7499 118a 0.6481 1.1
109a -4.7499 123a 1.0675 2.12
110a -4.7366 116a 0.4861 1.47
110a -4.7366 119a 0.7158 1.49
110a -4.7366 121a 0.9557 3.6
110a -4.7366 122a 1.0092 7.6

52 singlet∆E (eV): 5.09Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 116a 0.4861 1.8
108a -5.4821 115a 0.2775 28.73
108a -5.4821 117a 0.5461 1.38
108a -5.4821 118a 0.6481 2.22
109a -4.7499 118a 0.6481 4.1
109a -4.7499 119a 0.7158 2.11
109a -4.7499 120a 0.8126 3.56
109a -4.7499 128a 1.3470 1.03
110a -4.7366 120a 0.8126 1.46
110a -4.7366 122a 1.0092 11.1

53 singlet∆E (eV): 5.10Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.4821 115a 0.2775 9.13
109a -4.7499 116a 0.4861 2.29
109a -4.7499 118a 0.6481 13.39
109a -4.7499 119a 0.7158 13.02
109a -4.7499 120a 0.8126 11.06
109a -4.7499 121a 0.9557 2.49
109a -4.7499 122a 1.0092 2.48
109a -4.7499 123a 1.0675 12.08
109a -4.7499 126a 1.2292 2.73
109a -4.7499 128a 1.3470 6.97

54 singlet∆E (eV): 5.12Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 1.4
99a -7.0201 114a -0.1541 5.06
100a -6.7072 113a -0.2569 2.95
100a -6.7072 114a -0.1541 1.08
102a -6.3051 113a -0.2569 11.73
103a -6.1983 113a -0.2569 10.53
105a -5.9923 113a -0.2569 11.2
105a -5.9923 114a -0.1541 46.02
106a -5.9213 114a -0.1541 1.15
108a -5.4821 115a 0.2775 1.25

55 singlet∆E (eV): 5.14Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 113a -0.2569 1.8
103a -6.1983 113a -0.2569 1.32
105a -5.9923 114a -0.1541 4.26
107a -5.7003 115a 0.2775 1.64
108a -5.4821 115a 0.2775 3.1
108a -5.4821 116a 0.4861 3.12
108a -5.4821 120a 0.8126 1.6
109a -4.7499 124a 1.1384 1.88
110a -4.7366 118a 0.6481 1.2
110a -4.7366 122a 1.0092 5.99

56 singlet∆E (eV): 5.14Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 114a -0.1541 4.35
100a -6.7072 113a -0.2569 2.68
100a -6.7072 114a -0.1541 1.97
102a -6.3051 113a -0.2569 11.56
103a -6.1983 113a -0.2569 10.34
104a -6.1559 113a -0.2569 1.75
104a -6.1559 114a -0.1541 2.62
105a -5.9923 113a -0.2569 6.44
105a -5.9923 114a -0.1541 33.73
106a -5.9213 114a -0.1541 3.95

57 singlet∆E (eV): 5.15Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 114a -0.1541 2.18
107a -5.7003 115a 0.2775 3.58
108a -5.4821 115a 0.2775 2.86
108a -5.4821 116a 0.4861 1.08
109a -4.7499 120a 0.8126 1.28
110a -4.7366 121a 0.9557 3.11
110a -4.7366 122a 1.0092 2.8
110a -4.7366 124a 1.1384 2.54
110a -4.7366 125a 1.1597 3.88
111a -4.7253 119a 0.7158 5.75

58 singlet∆E (eV): 5.17Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 114a -0.1541 1.02
107a -5.7003 115a 0.2775 15.9
107a -5.7003 117a 0.5461 2.72
108a -5.4821 116a 0.4861 9
110a -4.7366 120a 0.8126 1.14
110a -4.7366 122a 1.0092 5.01
110a -4.7366 123a 1.0675 1.05
110a -4.7366 125a 1.1597 8.66
110a -4.7366 127a 1.3301 4.42
110a -4.7366 128a 1.3470 2.36

59 singlet∆E (eV): 5.19Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.7366 119a 0.7158 2.56
110a -4.7366 121a 0.9557 5.31
110a -4.7366 124a 1.1384 1.84
110a -4.7366 125a 1.1597 8.02
111a -4.7253 119a 0.7158 2.66
111a -4.7253 120a 0.8126 20.15
111a -4.7253 121a 0.9557 1.32
111a -4.7253 122a 1.0092 4.15
111a -4.7253 123a 1.0675 5.98
111a -4.7253 124a 1.1384 8

60 singlet∆E (eV): 5.20Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 115a 0.2775 17.26
107a -5.7003 117a 0.5461 2.57
108a -5.4821 116a 0.4861 9.46
109a -4.7499 123a 1.0675 2
110a -4.7366 119a 0.7158 2.12
110a -4.7366 120a 0.8126 2.09
110a -4.7366 121a 0.9557 3.79
110a -4.7366 122a 1.0092 2.44
110a -4.7366 123a 1.0675 2.08
110a -4.7366 125a 1.1597 5.49

61 singlet∆E (eV): 5.22Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 113a -0.2569 1.62
103a -6.1983 113a -0.2569 5.59
104a -6.1559 113a -0.2569 50.87
104a -6.1559 114a -0.1541 3.97
109a -4.7499 123a 1.0675 1.62
110a -4.7366 121a 0.9557 2.88
110a -4.7366 122a 1.0092 1.57
110a -4.7366 123a 1.0675 5.82
110a -4.7366 124a 1.1384 4.74
110a -4.7366 127a 1.3301 2.16

62 singlet∆E (eV): 5.23Osc. strength : 5.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 113a -0.2569 3.09
104a -6.1559 113a -0.2569 28.64
108a -5.4821 117a 0.5461 1.24
109a -4.7499 120a 0.8126 2.31
109a -4.7499 123a 1.0675 5.74
110a -4.7366 121a 0.9557 7.55
110a -4.7366 122a 1.0092 1.08
110a -4.7366 123a 1.0675 10.16
110a -4.7366 124a 1.1384 6.61
110a -4.7366 125a 1.1597 1.53

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1559 113a -0.2569 1.45
104a -6.1559 114a -0.1541 5.05
109a -4.7499 116a 0.4861 1.08
109a -4.7499 117a 0.5461 1.94
109a -4.7499 120a 0.8126 21.17
109a -4.7499 123a 1.0675 35.85
109a -4.7499 125a 1.1597 1.46
109a -4.7499 126a 1.2292 2.22
109a -4.7499 131a 1.6915 2.48
110a -4.7366 120a 0.8126 1.19

64 singlet∆E (eV): 5.26Osc. strength : 9.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 114a -0.1541 1.9
104a -6.1559 113a -0.2569 4.02
104a -6.1559 114a -0.1541 60.17
104a -6.1559 120a 0.8126 1.9
104a -6.1559 124a 1.1384 2.74
105a -5.9923 114a -0.1541 3.06
109a -4.7499 123a 1.0675 1.99
110a -4.7366 122a 1.0092 1.13
110a -4.7366 124a 1.1384 1.34
112a -4.4153 129a 1.5101 1.49

65 singlet∆E (eV): 5.27Osc. strength : 7.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 115a 0.2775 3.85
108a -5.4821 116a 0.4861 1.94
110a -4.7366 121a 0.9557 5.58
110a -4.7366 122a 1.0092 6.14
110a -4.7366 125a 1.1597 5.5
110a -4.7366 126a 1.2292 4.14
110a -4.7366 127a 1.3301 7.32
110a -4.7366 128a 1.3470 3.39
111a -4.7253 117a 0.5461 1.73
111a -4.7253 120a 0.8126 3.99

66 singlet∆E (eV): 5.28Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 113a -0.2569 1.2
107a -5.7003 115a 0.2775 4.35
109a -4.7499 124a 1.1384 1.26
109a -4.7499 126a 1.2292 1.87
110a -4.7366 122a 1.0092 6.42
110a -4.7366 123a 1.0675 1.62
110a -4.7366 127a 1.3301 5.64
110a -4.7366 128a 1.3470 1.13
111a -4.7253 117a 0.5461 3.31
111a -4.7253 120a 0.8126 4.1

67 singlet∆E (eV): 5.28Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1559 114a -0.1541 1.46
111a -4.7253 116a 0.4861 1.63
111a -4.7253 119a 0.7158 2.72
111a -4.7253 121a 0.9557 44.28
111a -4.7253 123a 1.0675 13.48
111a -4.7253 124a 1.1384 5.58
111a -4.7253 125a 1.1597 9.18
111a -4.7253 127a 1.3301 3.36
111a -4.7253 130a 1.5749 3.04
111a -4.7253 134a 1.9598 2.18

68 singlet∆E (eV): 5.29Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 113a -0.2569 5.25
103a -6.1983 113a -0.2569 10.02
103a -6.1983 119a 0.7158 1.05
109a -4.7499 117a 0.5461 1.21
109a -4.7499 118a 0.6481 1.35
109a -4.7499 119a 0.7158 1.41
109a -4.7499 120a 0.8126 5.37
109a -4.7499 121a 0.9557 5.51
109a -4.7499 122a 1.0092 16.45
109a -4.7499 124a 1.1384 7.38

69 singlet∆E (eV): 5.30Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 113a -0.2569 19.19
103a -6.1983 113a -0.2569 39.49
104a -6.1559 113a -0.2569 4.45
109a -4.7499 120a 0.8126 1.31
109a -4.7499 121a 0.9557 2.22
109a -4.7499 122a 1.0092 4.41
109a -4.7499 124a 1.1384 3.8
109a -4.7499 125a 1.1597 1.08
109a -4.7499 126a 1.2292 2.97
110a -4.7366 126a 1.2292 1.81

70 singlet∆E (eV): 5.33Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1559 114a -0.1541 2.27
105a -5.9923 115a 0.2775 1.24
106a -5.9213 115a 0.2775 10.15
106a -5.9213 118a 0.6481 1.67
107a -5.7003 115a 0.2775 2.31
107a -5.7003 116a 0.4861 2.02
108a -5.4821 115a 0.2775 1.09
108a -5.4821 117a 0.5461 7.6
108a -5.4821 118a 0.6481 6.61
109a -4.7499 122a 1.0092 1.63

71 singlet∆E (eV): 5.34Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 115a 0.2775 1.74
107a -5.7003 115a 0.2775 8.44
108a -5.4821 115a 0.2775 4.52
108a -5.4821 116a 0.4861 13.91
108a -5.4821 119a 0.7158 5.37
110a -4.7366 121a 0.9557 1.08
110a -4.7366 122a 1.0092 5.29
110a -4.7366 123a 1.0675 1
110a -4.7366 125a 1.1597 2.25
110a -4.7366 128a 1.3470 8.26

72 singlet∆E (eV): 5.34Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 114a -0.1541 2.83
109a -4.7499 121a 0.9557 1.02
109a -4.7499 122a 1.0092 1.11
109a -4.7499 124a 1.1384 3.42
109a -4.7499 126a 1.2292 1.33
109a -4.7499 127a 1.3301 1.21
110a -4.7366 121a 0.9557 6.83
110a -4.7366 123a 1.0675 2.21
110a -4.7366 126a 1.2292 26.31
110a -4.7366 127a 1.3301 11.1

73 singlet∆E (eV): 5.35Osc. strength : 5.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 122a 1.0092 1.26
111a -4.7253 119a 0.7158 1.22
111a -4.7253 121a 0.9557 23.21
111a -4.7253 123a 1.0675 23.19
111a -4.7253 125a 1.1597 1.62
111a -4.7253 126a 1.2292 31.67
111a -4.7253 128a 1.3470 2.87
111a -4.7253 129a 1.5101 1.89

74 singlet∆E (eV): 5.36Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.7499 117a 0.5461 1.6
109a -4.7499 121a 0.9557 16.7
109a -4.7499 122a 1.0092 29.89
109a -4.7499 126a 1.2292 2.67
109a -4.7499 127a 1.3301 2.56
109a -4.7499 128a 1.3470 19.38
109a -4.7499 129a 1.5101 4.01
109a -4.7499 130a 1.5749 2.48
109a -4.7499 134a 1.9598 1.22
109a -4.7499 135a 2.0738 1.49

75 singlet∆E (eV): 5.37Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 114a -0.1541 14.4
106a -5.9213 115a 0.2775 5.11
107a -5.7003 115a 0.2775 5.85
107a -5.7003 116a 0.4861 5.97
108a -5.4821 116a 0.4861 12.92
108a -5.4821 117a 0.5461 3.17
108a -5.4821 118a 0.6481 2.48
109a -4.7499 122a 1.0092 1.25
109a -4.7499 124a 1.1384 3.78
109a -4.7499 125a 1.1597 2.08

76 singlet∆E (eV): 5.37Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 113a -0.2569 1.02
101a -6.5097 114a -0.1541 2.2
103a -6.1983 114a -0.1541 53.7
107a -5.7003 115a 0.2775 1.2
108a -5.4821 116a 0.4861 5.22
110a -4.7366 122a 1.0092 3.14
110a -4.7366 124a 1.1384 1.7
110a -4.7366 125a 1.1597 1.33
110a -4.7366 128a 1.3470 4.83
112a -4.4153 129a 1.5101 1.41

77 singlet∆E (eV): 5.38Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 114a -0.1541 9.44
106a -5.9213 115a 0.2775 15.69
106a -5.9213 118a 0.6481 2.37
107a -5.7003 115a 0.2775 2.53
107a -5.7003 116a 0.4861 2.45
107a -5.7003 118a 0.6481 1.12
108a -5.4821 116a 0.4861 8.03
108a -5.4821 117a 0.5461 4.43
109a -4.7499 119a 0.7158 1.45
109a -4.7499 124a 1.1384 7.09

78 singlet∆E (eV): 5.40Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 114a -0.1541 2.29
105a -5.9923 115a 0.2775 2.96
105a -5.9923 117a 0.5461 1.37
106a -5.9213 115a 0.2775 6.47
107a -5.7003 116a 0.4861 8.25
109a -4.7499 119a 0.7158 3.04
109a -4.7499 122a 1.0092 3.02
109a -4.7499 124a 1.1384 19.29
109a -4.7499 125a 1.1597 15.43
109a -4.7499 126a 1.2292 3.16

79 singlet∆E (eV): 5.42Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 114a -0.1541 1.51
105a -5.9923 115a 0.2775 11.14
105a -5.9923 117a 0.5461 3.59
105a -5.9923 119a 0.7158 1.05
106a -5.9213 115a 0.2775 3.34
107a -5.7003 116a 0.4861 5.52
108a -5.4821 117a 0.5461 7.25
108a -5.4821 118a 0.6481 6.32
109a -4.7499 124a 1.1384 1.3
109a -4.7499 125a 1.1597 2.39

80 singlet∆E (eV): 5.43Osc. strength : 6.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 113a -0.2569 2.25
103a -6.1983 114a -0.1541 1.57
105a -5.9923 115a 0.2775 4.55
105a -5.9923 117a 0.5461 1.4
107a -5.7003 116a 0.4861 1.38
108a -5.4821 116a 0.4861 1.49
108a -5.4821 117a 0.5461 6.82
108a -5.4821 118a 0.6481 2.13
108a -5.4821 119a 0.7158 1.44
108a -5.4821 120a 0.8126 1.49

81 singlet∆E (eV): 5.43Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 113a -0.2569 3.27
103a -6.1983 113a -0.2569 2.01
103a -6.1983 114a -0.1541 4.17
103a -6.1983 116a 0.4861 1.07
103a -6.1983 119a 0.7158 5.35
103a -6.1983 120a 0.8126 4.75
103a -6.1983 123a 1.0675 2.5
105a -5.9923 119a 0.7158 3.57
105a -5.9923 120a 0.8126 2.55
105a -5.9923 123a 1.0675 1.2

82 singlet∆E (eV): 5.45Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 113a -0.2569 9.95
102a -6.3051 113a -0.2569 1.69
102a -6.3051 114a -0.1541 3.33
103a -6.1983 119a 0.7158 3.22
103a -6.1983 120a 0.8126 2.56
103a -6.1983 123a 1.0675 1.81
105a -5.9923 119a 0.7158 2.1
105a -5.9923 120a 0.8126 1.03
107a -5.7003 119a 0.7158 1.57
107a -5.7003 120a 0.8126 1.08

83 singlet∆E (eV): 5.45Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 114a -0.1541 18.68
111a -4.7253 123a 1.0675 2.02
111a -4.7253 124a 1.1384 12.3
111a -4.7253 125a 1.1597 25.14
111a -4.7253 126a 1.2292 2.18
111a -4.7253 127a 1.3301 18.39
111a -4.7253 128a 1.3470 3.26

84 singlet∆E (eV): 5.46Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 113a -0.2569 2.94
102a -6.3051 113a -0.2569 1.07
102a -6.3051 114a -0.1541 42.14
109a -4.7499 122a 1.0092 1.05
109a -4.7499 126a 1.2292 1.17
110a -4.7366 124a 1.1384 1.53
110a -4.7366 126a 1.2292 1.88
111a -4.7253 124a 1.1384 5.15
111a -4.7253 125a 1.1597 11.51
111a -4.7253 127a 1.3301 9.71

85 singlet∆E (eV): 5.48Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 114a -0.1541 2.37
105a -5.9923 115a 0.2775 1.38
107a -5.7003 115a 0.2775 1.28
108a -5.4821 116a 0.4861 1.83
108a -5.4821 117a 0.5461 2.76
108a -5.4821 119a 0.7158 1.77
109a -4.7499 130a 1.5749 1.17
110a -4.7366 123a 1.0675 1.52
110a -4.7366 124a 1.1384 1.77
110a -4.7366 125a 1.1597 1.14

86 singlet∆E (eV): 5.49Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 113a -0.2569 66.95
101a -6.5097 114a -0.1541 1.3
102a -6.3051 113a -0.2569 1.32
102a -6.3051 114a -0.1541 5.29
103a -6.1983 113a -0.2569 2.34
103a -6.1983 119a 0.7158 2.03
103a -6.1983 120a 0.8126 1.57
108a -5.4821 117a 0.5461 2.61

87 singlet∆E (eV): 5.50Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 113a -0.2569 1.3
101a -6.5097 114a -0.1541 3.63
102a -6.3051 114a -0.1541 4.21
105a -5.9923 116a 0.4861 1.35
105a -5.9923 119a 0.7158 1.1
105a -5.9923 120a 0.8126 1.55
106a -5.9213 115a 0.2775 10.12
106a -5.9213 118a 0.6481 1.98
107a -5.7003 116a 0.4861 9.08
107a -5.7003 117a 0.5461 2.28

88 singlet∆E (eV): 5.51Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 113a -0.2569 2.37
101a -6.5097 114a -0.1541 11.06
102a -6.3051 113a -0.2569 2.02
102a -6.3051 114a -0.1541 1.04
104a -6.1559 114a -0.1541 1.36
104a -6.1559 116a 0.4861 1.62
104a -6.1559 120a 0.8126 1.67
107a -5.7003 115a 0.2775 1.26
107a -5.7003 116a 0.4861 4.6
107a -5.7003 117a 0.5461 1.54

89 singlet∆E (eV): 5.52Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 113a -0.2569 1.42
101a -6.5097 114a -0.1541 3.35
102a -6.3051 113a -0.2569 1.21
108a -5.4821 118a 0.6481 1.55
111a -4.7253 118a 0.6481 1.41
111a -4.7253 122a 1.0092 3.93
111a -4.7253 123a 1.0675 2.55
111a -4.7253 124a 1.1384 1.6
111a -4.7253 125a 1.1597 6.98
111a -4.7253 128a 1.3470 24.58

90 singlet∆E (eV): 5.52Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 119a 0.7158 1.07
105a -5.9923 115a 0.2775 4.9
106a -5.9213 115a 0.2775 3.97
107a -5.7003 115a 0.2775 1.18
107a -5.7003 118a 0.6481 1.53
108a -5.4821 115a 0.2775 3.34
108a -5.4821 116a 0.4861 1.16
108a -5.4821 117a 0.5461 18.36
108a -5.4821 118a 0.6481 19.72
108a -5.4821 119a 0.7158 8.88

91 singlet∆E (eV): 5.53Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 113a -0.2569 7.07
101a -6.5097 114a -0.1541 24.52
102a -6.3051 113a -0.2569 5.13
102a -6.3051 114a -0.1541 3.64
103a -6.1983 113a -0.2569 1.14
104a -6.1559 120a 0.8126 1.67
104a -6.1559 124a 1.1384 1.69
106a -5.9213 115a 0.2775 2.77
106a -5.9213 118a 0.6481 1.07
107a -5.7003 116a 0.4861 7.03

92 singlet∆E (eV): 5.56Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 113a -0.2569 4.24
102a -6.3051 113a -0.2569 2.09
105a -5.9923 115a 0.2775 20.25
105a -5.9923 117a 0.5461 4.83
106a -5.9213 115a 0.2775 2.72
107a -5.7003 115a 0.2775 2.27
107a -5.7003 116a 0.4861 1.92
107a -5.7003 117a 0.5461 1.55
107a -5.7003 119a 0.7158 1.26
107a -5.7003 121a 0.9557 1.12

93 singlet∆E (eV): 5.56Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 2.15
99a -7.0201 114a -0.1541 4.08
100a -6.7072 113a -0.2569 26.18
100a -6.7072 114a -0.1541 2.5
101a -6.5097 114a -0.1541 1.07
102a -6.3051 113a -0.2569 11.67
103a -6.1983 113a -0.2569 2.02
104a -6.1559 114a -0.1541 2.48
104a -6.1559 120a 0.8126 1.64
104a -6.1559 124a 1.1384 1.55

94 singlet∆E (eV): 5.57Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 113a -0.2569 2.92
102a -6.3051 113a -0.2569 1.43
107a -5.7003 116a 0.4861 1.15
109a -4.7499 124a 1.1384 3.82
109a -4.7499 125a 1.1597 1.84
109a -4.7499 126a 1.2292 9.97
109a -4.7499 127a 1.3301 35.93
109a -4.7499 129a 1.5101 1.95
109a -4.7499 130a 1.5749 3.37
110a -4.7366 126a 1.2292 2.59

95 singlet∆E (eV): 5.58Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.9213 115a 0.2775 3.28
107a -5.7003 116a 0.4861 4.85
107a -5.7003 119a 0.7158 2.02
109a -4.7499 126a 1.2292 4.96
109a -4.7499 127a 1.3301 12.53
109a -4.7499 128a 1.3470 2.34
109a -4.7499 130a 1.5749 1.39
110a -4.7366 125a 1.1597 1.67
110a -4.7366 127a 1.3301 4.78
110a -4.7366 128a 1.3470 8.42

96 singlet∆E (eV): 5.58Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 115a 0.2775 6.98
105a -5.9923 117a 0.5461 1.92
107a -5.7003 117a 0.5461 1.01
108a -5.4821 117a 0.5461 1.58
108a -5.4821 118a 0.6481 7.28
108a -5.4821 120a 0.8126 1.45
110a -4.7366 125a 1.1597 2.68
110a -4.7366 126a 1.2292 1.42
110a -4.7366 127a 1.3301 3.94
110a -4.7366 128a 1.3470 10.01

97 singlet∆E (eV): 5.60Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 114a -0.1541 1.31
100a -6.7072 113a -0.2569 4.91
101a -6.5097 114a -0.1541 26.86
102a -6.3051 113a -0.2569 1.43
104a -6.1559 114a -0.1541 2.71
104a -6.1559 115a 0.2775 5.03
104a -6.1559 116a 0.4861 1.86
104a -6.1559 124a 1.1384 1.2
106a -5.9213 116a 0.4861 5.1
107a -5.7003 117a 0.5461 1.43

98 singlet∆E (eV): 5.61Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 114a -0.1541 3.86
106a -5.9213 116a 0.4861 1.1
107a -5.7003 119a 0.7158 2.43
109a -4.7499 128a 1.3470 3.92
109a -4.7499 129a 1.5101 3.72
109a -4.7499 130a 1.5749 1.48
110a -4.7366 127a 1.3301 1.11
110a -4.7366 129a 1.5101 8.34
110a -4.7366 130a 1.5749 10.2
110a -4.7366 132a 1.7826 1.7

99 singlet∆E (eV): 5.62Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 115a 0.2775 2.33
103a -6.1983 117a 0.5461 1.14
104a -6.1559 115a 0.2775 1
104a -6.1559 116a 0.4861 1.69
105a -5.9923 115a 0.2775 1.11
106a -5.9213 115a 0.2775 2.35
106a -5.9213 116a 0.4861 1.47
107a -5.7003 116a 0.4861 4.26
107a -5.7003 117a 0.5461 1.46
107a -5.7003 119a 0.7158 4.77

100 singlet∆E (eV): 5.63Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 114a -0.1541 1.16
104a -6.1559 115a 0.2775 1.64
104a -6.1559 116a 0.4861 1.48
105a -5.9923 115a 0.2775 1.85
107a -5.7003 116a 0.4861 1.76
108a -5.4821 119a 0.7158 1.28
109a -4.7499 125a 1.1597 4.48
109a -4.7499 127a 1.3301 4.22
109a -4.7499 128a 1.3470 9.44
109a -4.7499 129a 1.5101 31.86

101 singlet∆E (eV): 5.63Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -5.9213 115a 0.2775 4.03
106a -5.9213 116a 0.4861 1
107a -5.7003 115a 0.2775 6.32
107a -5.7003 116a 0.4861 4.64
107a -5.7003 117a 0.5461 33.32
107a -5.7003 118a 0.6481 3.53
108a -5.4821 117a 0.5461 1.92
108a -5.4821 118a 0.6481 2.94
108a -5.4821 121a 0.9557 1.5
108a -5.4821 126a 1.2292 1.47

102 singlet∆E (eV): 5.64Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 114a -0.1541 7.16
104a -6.1559 114a -0.1541 2.37
104a -6.1559 116a 0.4861 1.03
104a -6.1559 118a 0.6481 1.65
104a -6.1559 120a 0.8126 3.11
104a -6.1559 124a 1.1384 1.94
105a -5.9923 115a 0.2775 4.93
106a -5.9213 116a 0.4861 2.01
107a -5.7003 115a 0.2775 1.88
107a -5.7003 117a 0.5461 9.52

103 singlet∆E (eV): 5.66Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 116a 0.4861 1.89
104a -6.1559 115a 0.2775 7.21
104a -6.1559 116a 0.4861 2.89
105a -5.9923 116a 0.4861 5.8
106a -5.9213 116a 0.4861 23.32
106a -5.9213 117a 0.5461 1.98
106a -5.9213 118a 0.6481 2.5
107a -5.7003 116a 0.4861 2.18
107a -5.7003 117a 0.5461 6.21
107a -5.7003 118a 0.6481 1

104 singlet∆E (eV): 5.67Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 115a 0.2775 1.23
104a -6.1559 115a 0.2775 6.27
104a -6.1559 118a 0.6481 1.79
105a -5.9923 116a 0.4861 3.83
106a -5.9213 116a 0.4861 6.22
107a -5.7003 116a 0.4861 1.08
107a -5.7003 118a 0.6481 1.08
108a -5.4821 120a 0.8126 1.62
109a -4.7499 129a 1.5101 1.41
110a -4.7366 129a 1.5101 3.01

105 singlet∆E (eV): 5.68Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 114a -0.1541 1.34
102a -6.3051 116a 0.4861 2.67
104a -6.1559 115a 0.2775 18.97
104a -6.1559 116a 0.4861 1.48
104a -6.1559 118a 0.6481 4.38
104a -6.1559 120a 0.8126 1.15
104a -6.1559 124a 1.1384 1.04
105a -5.9923 117a 0.5461 3.04
105a -5.9923 118a 0.6481 3.04
106a -5.9213 115a 0.2775 1.28

106 singlet∆E (eV): 5.69Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 115a 0.2775 1.54
107a -5.7003 118a 0.6481 3.3
107a -5.7003 119a 0.7158 1.06
109a -4.7499 122a 1.0092 1.79
109a -4.7499 124a 1.1384 1.81
109a -4.7499 125a 1.1597 4.14
109a -4.7499 127a 1.3301 4.51
109a -4.7499 128a 1.3470 2.32
109a -4.7499 130a 1.5749 34.19
109a -4.7499 131a 1.6915 2.79

107 singlet∆E (eV): 5.71Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 115a 0.2775 1.27
104a -6.1559 115a 0.2775 8.09
104a -6.1559 118a 0.6481 2.37
106a -5.9213 115a 0.2775 1.09
107a -5.7003 115a 0.2775 2.29
107a -5.7003 117a 0.5461 3.99
107a -5.7003 118a 0.6481 20.9
107a -5.7003 119a 0.7158 7.4
107a -5.7003 120a 0.8126 1.4
107a -5.7003 126a 1.2292 1.65

108 singlet∆E (eV): 5.72Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 115a 0.2775 1.95
108a -5.4821 118a 0.6481 7.86
108a -5.4821 119a 0.7158 11.1
108a -5.4821 120a 0.8126 43.8
108a -5.4821 125a 1.1597 1.43
111a -4.7253 126a 1.2292 1.12
111a -4.7253 129a 1.5101 3.11
112a -4.4153 132a 1.7826 1.12
112a -4.4153 133a 1.8973 2.16

109 singlet∆E (eV): 5.73Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 115a 0.2775 2.9
102a -6.3051 117a 0.5461 1.51
103a -6.1983 115a 0.2775 30.2
103a -6.1983 116a 0.4861 4.61
103a -6.1983 117a 0.5461 10.76
105a -5.9923 116a 0.4861 5.26
105a -5.9923 119a 0.7158 2.19
106a -5.9213 116a 0.4861 3.67
107a -5.7003 116a 0.4861 1.16
107a -5.7003 119a 0.7158 3.4

110 singlet∆E (eV): 5.74Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 115a 0.2775 1.13
106a -5.9213 115a 0.2775 1.34
107a -5.7003 118a 0.6481 3.58
107a -5.7003 119a 0.7158 3.61
108a -5.4821 119a 0.7158 1.45
108a -5.4821 120a 0.8126 7.35
108a -5.4821 122a 1.0092 1.47
110a -4.7366 130a 1.5749 5.48
110a -4.7366 131a 1.6915 2.12
111a -4.7253 121a 0.9557 1.16

111 singlet∆E (eV): 5.75Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 115a 0.2775 10.49
102a -6.3051 116a 0.4861 9.67
103a -6.1983 115a 0.2775 14.6
103a -6.1983 117a 0.5461 2.05
104a -6.1559 116a 0.4861 2.03
105a -5.9923 115a 0.2775 1.33
105a -5.9923 116a 0.4861 15.52
106a -5.9213 116a 0.4861 1.95
107a -5.7003 123a 1.0675 1.43
108a -5.4821 122a 1.0092 2.19

112 singlet∆E (eV): 5.76Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 117a 0.5461 1.4
107a -5.7003 118a 0.6481 2.75
107a -5.7003 119a 0.7158 1.83
107a -5.7003 123a 1.0675 1.21
110a -4.7366 130a 1.5749 5.37
110a -4.7366 131a 1.6915 1.12
110a -4.7366 133a 1.8973 1.22
111a -4.7253 124a 1.1384 1.15
111a -4.7253 128a 1.3470 3.1
111a -4.7253 129a 1.5101 16.77

113 singlet∆E (eV): 5.79Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 115a 0.2775 9.49
102a -6.3051 116a 0.4861 1.1
104a -6.1559 115a 0.2775 6.83
104a -6.1559 118a 0.6481 1.05
105a -5.9923 117a 0.5461 2.1
105a -5.9923 119a 0.7158 2.26
106a -5.9213 117a 0.5461 1.95
106a -5.9213 118a 0.6481 3.05
106a -5.9213 120a 0.8126 1.14
106a -5.9213 124a 1.1384 1.21

114 singlet∆E (eV): 5.81Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 114a -0.1541 5.83
102a -6.3051 116a 0.4861 1.41
103a -6.1983 116a 0.4861 1.53
104a -6.1559 127a 1.3301 1.26
105a -5.9923 120a 0.8126 1.44
106a -5.9213 119a 0.7158 1.22
107a -5.7003 116a 0.4861 1.37
107a -5.7003 120a 0.8126 2.06
107a -5.7003 125a 1.1597 2.13
108a -5.4821 121a 0.9557 4.64

115 singlet∆E (eV): 5.82Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 115a 0.2775 1.28
106a -5.9213 117a 0.5461 5.45
107a -5.7003 117a 0.5461 1.08
107a -5.7003 118a 0.6481 1.47
107a -5.7003 120a 0.8126 1.35
107a -5.7003 125a 1.1597 1.4
108a -5.4821 121a 0.9557 1.03
108a -5.4821 122a 1.0092 5.77
108a -5.4821 123a 1.0675 4.22
108a -5.4821 124a 1.1384 1.51

116 singlet∆E (eV): 5.83Osc. strength : 7.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 119a 0.7158 1.03
107a -5.7003 118a 0.6481 1.77
107a -5.7003 119a 0.7158 2.65
108a -5.4821 121a 0.9557 1.4
108a -5.4821 123a 1.0675 2.45
108a -5.4821 124a 1.1384 3.16
108a -5.4821 125a 1.1597 1.93
109a -4.7499 123a 1.0675 2.24
109a -4.7499 126a 1.2292 4.82
109a -4.7499 131a 1.6915 32.41

117 singlet∆E (eV): 5.83Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 113a -0.2569 1.36
100a -6.7072 114a -0.1541 7.04
100a -6.7072 116a 0.4861 4.11
102a -6.3051 115a 0.2775 12.22
102a -6.3051 116a 0.4861 2.4
102a -6.3051 120a 0.8126 1.1
103a -6.1983 116a 0.4861 1.05
103a -6.1983 117a 0.5461 1.19
104a -6.1559 115a 0.2775 3.04
105a -5.9923 115a 0.2775 1.42

118 singlet∆E (eV): 5.83Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 114a -0.1541 1.04
102a -6.3051 115a 0.2775 1.65
103a -6.1983 119a 0.7158 1.06
103a -6.1983 120a 0.8126 1.18
105a -5.9923 116a 0.4861 1.04
105a -5.9923 117a 0.5461 1.14
105a -5.9923 119a 0.7158 1.09
106a -5.9213 118a 0.6481 1.29
107a -5.7003 117a 0.5461 1.32
107a -5.7003 118a 0.6481 1.66

119 singlet∆E (eV): 5.84Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 114a -0.1541 2.63
103a -6.1983 125a 1.1597 1.63
103a -6.1983 127a 1.3301 1.18
105a -5.9923 115a 0.2775 1.35
105a -5.9923 117a 0.5461 1.7
105a -5.9923 124a 1.1384 2.86
105a -5.9923 125a 1.1597 2.34
106a -5.9213 116a 0.4861 4.49
106a -5.9213 117a 0.5461 4.71
106a -5.9213 119a 0.7158 1.2

120 singlet∆E (eV): 5.85Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 125a 1.1597 1
103a -6.1983 115a 0.2775 1.41
103a -6.1983 124a 1.1384 3
103a -6.1983 125a 1.1597 6.14
103a -6.1983 126a 1.2292 1.81
103a -6.1983 127a 1.3301 3.74
105a -5.9923 115a 0.2775 1.84
105a -5.9923 117a 0.5461 2.32
105a -5.9923 118a 0.6481 1
105a -5.9923 119a 0.7158 1.41

121 singlet∆E (eV): 5.86Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 119a 0.7158 1.48
101a -6.5097 120a 0.8126 1.13
102a -6.3051 115a 0.2775 5.31
102a -6.3051 116a 0.4861 1.98
103a -6.1983 117a 0.5461 1.59
103a -6.1983 124a 1.1384 1.26
103a -6.1983 125a 1.1597 2.71
103a -6.1983 127a 1.3301 1.34
105a -5.9923 115a 0.2775 1.24
105a -5.9923 116a 0.4861 1.28

122 singlet∆E (eV): 5.87Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 1.52
100a -6.7072 113a -0.2569 1.61
100a -6.7072 114a -0.1541 3.62
105a -5.9923 116a 0.4861 2.31
106a -5.9213 117a 0.5461 26.51
106a -5.9213 118a 0.6481 3.42
106a -5.9213 126a 1.2292 1.19
107a -5.7003 117a 0.5461 1.36
107a -5.7003 119a 0.7158 3.39
107a -5.7003 120a 0.8126 1.74

123 singlet∆E (eV): 5.87Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 116a 0.4861 1.31
101a -6.5097 115a 0.2775 1.85
101a -6.5097 125a 1.1597 1.04
103a -6.1983 116a 0.4861 2.61
104a -6.1559 124a 1.1384 1.55
105a -5.9923 116a 0.4861 9.19
105a -5.9923 117a 0.5461 4.15
105a -5.9923 119a 0.7158 4.39
106a -5.9213 115a 0.2775 1.54
106a -5.9213 118a 0.6481 14.05

124 singlet∆E (eV): 5.88Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 3.9
100a -6.7072 113a -0.2569 4.13
100a -6.7072 114a -0.1541 10.98
102a -6.3051 115a 0.2775 2.79
102a -6.3051 120a 0.8126 1.41
102a -6.3051 124a 1.1384 1.51
103a -6.1983 125a 1.1597 1.02
105a -5.9923 119a 0.7158 1.31
106a -5.9213 116a 0.4861 1.19
106a -5.9213 117a 0.5461 3.14

125 singlet∆E (eV): 5.89Osc. strength : 3.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 114a -0.1541 2.5
104a -6.1559 115a 0.2775 1.19
104a -6.1559 116a 0.4861 2.57
104a -6.1559 124a 1.1384 4.06
104a -6.1559 126a 1.2292 2.51
104a -6.1559 127a 1.3301 3.85
104a -6.1559 128a 1.3470 1.04
105a -5.9923 127a 1.3301 1.02
106a -5.9213 119a 0.7158 1.38
106a -5.9213 127a 1.3301 1.19

126 singlet∆E (eV): 5.91Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 115a 0.2775 2.15
105a -5.9923 117a 0.5461 3.06
106a -5.9213 115a 0.2775 1.73
106a -5.9213 117a 0.5461 5.89
106a -5.9213 118a 0.6481 7.18
106a -5.9213 119a 0.7158 4.61
107a -5.7003 120a 0.8126 1.39
108a -5.4821 123a 1.0675 2.85
108a -5.4821 124a 1.1384 2.5
108a -5.4821 126a 1.2292 1.53

127 singlet∆E (eV): 5.92Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 1.86
100a -6.7072 113a -0.2569 1.46
100a -6.7072 114a -0.1541 3.05
102a -6.3051 116a 0.4861 2.52
102a -6.3051 117a 0.5461 1.3
103a -6.1983 116a 0.4861 1.23
104a -6.1559 127a 1.3301 2.47
105a -5.9923 116a 0.4861 3.92
106a -5.9213 117a 0.5461 12.56
106a -5.9213 119a 0.7158 1.03

128 singlet∆E (eV): 5.92Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 2.2
100a -6.7072 113a -0.2569 1.62
100a -6.7072 114a -0.1541 3.27
102a -6.3051 115a 0.2775 3.4
105a -5.9923 117a 0.5461 1.13
106a -5.9213 115a 0.2775 1.23
106a -5.9213 118a 0.6481 8.15
106a -5.9213 119a 0.7158 7.62
107a -5.7003 118a 0.6481 1.14
107a -5.7003 120a 0.8126 4.21

129 singlet∆E (eV): 5.93Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 115a 0.2775 1.54
104a -6.1559 123a 1.0675 1.01
104a -6.1559 124a 1.1384 3.74
104a -6.1559 126a 1.2292 3.13
104a -6.1559 127a 1.3301 5.81
104a -6.1559 128a 1.3470 1.17
106a -5.9213 118a 0.6481 2.59
107a -5.7003 118a 0.6481 1.12
107a -5.7003 120a 0.8126 4.08
109a -4.7499 131a 1.6915 1.66

130 singlet∆E (eV): 5.94Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 1.15
100a -6.7072 114a -0.1541 2.86
101a -6.5097 116a 0.4861 1.18
101a -6.5097 119a 0.7158 1.17
101a -6.5097 120a 0.8126 1.39
102a -6.3051 115a 0.2775 11.91
102a -6.3051 116a 0.4861 1.37
102a -6.3051 117a 0.5461 1.51
104a -6.1559 115a 0.2775 1.65
105a -5.9923 115a 0.2775 6.6

131 singlet∆E (eV): 5.95Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 116a 0.4861 1.41
102a -6.3051 116a 0.4861 7.93
103a -6.1983 116a 0.4861 6.62
105a -5.9923 116a 0.4861 14.05
105a -5.9923 117a 0.5461 3.29
105a -5.9923 119a 0.7158 1.76
106a -5.9213 119a 0.7158 1.01
107a -5.7003 118a 0.6481 5.53
107a -5.7003 119a 0.7158 2.12
107a -5.7003 120a 0.8126 12.9

132 singlet∆E (eV): 5.95Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 114a -0.1541 1.63
102a -6.3051 115a 0.2775 2.82
104a -6.1559 116a 0.4861 1.33
104a -6.1559 124a 1.1384 2.04
104a -6.1559 127a 1.3301 1.42
105a -5.9923 115a 0.2775 1.21
105a -5.9923 117a 0.5461 1.32
108a -5.4821 121a 0.9557 1.11
108a -5.4821 122a 1.0092 3.23
108a -5.4821 125a 1.1597 1.93

133 singlet∆E (eV): 5.95Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 115a 0.2775 1.96
104a -6.1559 116a 0.4861 1.42
104a -6.1559 127a 1.3301 1.39
105a -5.9923 117a 0.5461 4.58
105a -5.9923 119a 0.7158 2.16
106a -5.9213 115a 0.2775 1.06
106a -5.9213 118a 0.6481 3.73
107a -5.7003 120a 0.8126 3.73
108a -5.4821 122a 1.0092 14.38
108a -5.4821 123a 1.0675 1.2

134 singlet∆E (eV): 5.97Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 119a 0.7158 2.12
101a -6.5097 120a 0.8126 2.05
101a -6.5097 124a 1.1384 1.17
101a -6.5097 125a 1.1597 1.76
101a -6.5097 127a 1.3301 1.09
102a -6.3051 115a 0.2775 3.41
104a -6.1559 124a 1.1384 1.55
105a -5.9923 115a 0.2775 1.52
105a -5.9923 116a 0.4861 2.01
105a -5.9923 117a 0.5461 1.91

135 singlet∆E (eV): 5.98Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 115a 0.2775 1.01
101a -6.5097 125a 1.1597 1.59
104a -6.1559 116a 0.4861 1.95
106a -5.9213 118a 0.6481 1.91
106a -5.9213 119a 0.7158 7.5
106a -5.9213 120a 0.8126 1.46
106a -5.9213 124a 1.1384 1.11
107a -5.7003 122a 1.0092 2.21
107a -5.7003 123a 1.0675 1.72
107a -5.7003 124a 1.1384 2.19

136 singlet∆E (eV): 5.98Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 115a 0.2775 12.26
101a -6.5097 119a 0.7158 1.11
101a -6.5097 125a 1.1597 1.28
102a -6.3051 116a 0.4861 3.3
103a -6.1983 117a 0.5461 1.42
103a -6.1983 119a 0.7158 1.57
104a -6.1559 115a 0.2775 2.24
104a -6.1559 116a 0.4861 5.91
104a -6.1559 118a 0.6481 1.05
104a -6.1559 127a 1.3301 3.05

137 singlet∆E (eV): 5.99Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 2.02
100a -6.7072 114a -0.1541 3.79
102a -6.3051 115a 0.2775 1.51
102a -6.3051 119a 0.7158 1.4
102a -6.3051 120a 0.8126 2
102a -6.3051 124a 1.1384 2.01
103a -6.1983 115a 0.2775 1.61
103a -6.1983 119a 0.7158 2.2
104a -6.1559 115a 0.2775 1.73
105a -5.9923 115a 0.2775 1.54

138 singlet∆E (eV): 6.00Osc. strength : 6.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -5.9923 116a 0.4861 1.12
105a -5.9923 117a 0.5461 4.63
106a -5.9213 119a 0.7158 4.09
107a -5.7003 125a 1.1597 1.65
108a -5.4821 123a 1.0675 5.15
108a -5.4821 125a 1.1597 6.94
108a -5.4821 126a 1.2292 1.56
108a -5.4821 127a 1.3301 2.21
109a -4.7499 131a 1.6915 1.38
109a -4.7499 133a 1.8973 8.37

139 singlet∆E (eV): 6.01Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 115a 0.2775 9.17
101a -6.5097 125a 1.1597 1.7
101a -6.5097 127a 1.3301 1.72
102a -6.3051 117a 0.5461 2.47
102a -6.3051 120a 0.8126 2.37
102a -6.3051 126a 1.2292 1.38
103a -6.1983 116a 0.4861 3.4
104a -6.1559 115a 0.2775 2.97
104a -6.1559 116a 0.4861 10.77
104a -6.1559 126a 1.2292 1.34

140 singlet∆E (eV): 6.02Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 2.06
102a -6.3051 118a 0.6481 1.52
103a -6.1983 115a 0.2775 1.17
105a -5.9923 117a 0.5461 2.12
105a -5.9923 118a 0.6481 7.67
105a -5.9923 119a 0.7158 3.58
105a -5.9923 126a 1.2292 1.7
106a -5.9213 117a 0.5461 1.2
106a -5.9213 118a 0.6481 1.11
107a -5.7003 121a 0.9557 2.3

141 singlet∆E (eV): 6.03Osc. strength : 5.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 2.31
101a -6.5097 119a 0.7158 1.17
101a -6.5097 120a 0.8126 1.07
101a -6.5097 124a 1.1384 1.36
102a -6.3051 117a 0.5461 1.4
102a -6.3051 118a 0.6481 1.14
103a -6.1983 115a 0.2775 1.26
103a -6.1983 117a 0.5461 3.48
104a -6.1559 116a 0.4861 2.68
104a -6.1559 119a 0.7158 2.23

142 singlet∆E (eV): 6.04Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1559 116a 0.4861 3.11
105a -5.9923 119a 0.7158 1
106a -5.9213 119a 0.7158 2.98
108a -5.4821 121a 0.9557 1.77
108a -5.4821 123a 1.0675 1.31
108a -5.4821 126a 1.2292 1.72
110a -4.7366 130a 1.5749 2.31
110a -4.7366 131a 1.6915 1.29
110a -4.7366 132a 1.7826 5.1
110a -4.7366 133a 1.8973 2.37

143 singlet∆E (eV): 6.04Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 114a -0.1541 2.29
102a -6.3051 117a 0.5461 1.15
102a -6.3051 120a 0.8126 3.43
102a -6.3051 124a 1.1384 5
102a -6.3051 127a 1.3301 2.46
103a -6.1983 116a 0.4861 1.95
103a -6.1983 117a 0.5461 1.33
103a -6.1983 119a 0.7158 2
105a -5.9923 118a 0.6481 1.87
105a -5.9923 119a 0.7158 2.69

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 117a 0.5461 1.06
104a -6.1559 116a 0.4861 3.13
106a -5.9213 120a 0.8126 2.57
109a -4.7499 134a 1.9598 1.27
111a -4.7253 128a 1.3470 1.48
111a -4.7253 130a 1.5749 7.79
111a -4.7253 131a 1.6915 4.14
111a -4.7253 132a 1.7826 1.8
111a -4.7253 134a 1.9598 50.57

145 singlet∆E (eV): 6.05Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 1.17
102a -6.3051 117a 0.5461 2.14
103a -6.1983 115a 0.2775 1.81
103a -6.1983 116a 0.4861 4.11
103a -6.1983 117a 0.5461 1.44
103a -6.1983 119a 0.7158 2.08
104a -6.1559 116a 0.4861 4.1
105a -5.9923 116a 0.4861 2.42
106a -5.9213 117a 0.5461 1.02
106a -5.9213 118a 0.6481 2.48

146 singlet∆E (eV): 6.06Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 1.81
100a -6.7072 127a 1.3301 1.15
102a -6.3051 123a 1.0675 1.66
102a -6.3051 124a 1.1384 1.76
102a -6.3051 126a 1.2292 1.58
102a -6.3051 127a 1.3301 4.46
103a -6.1983 116a 0.4861 3.47
105a -5.9923 118a 0.6481 7.57
105a -5.9923 120a 0.8126 1.97
105a -5.9923 127a 1.3301 1.38

147 singlet∆E (eV): 6.07Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 118a 0.6481 1.14
101a -6.5097 119a 0.7158 1.58
101a -6.5097 120a 0.8126 1.18
101a -6.5097 123a 1.0675 1.42
101a -6.5097 125a 1.1597 2.99
101a -6.5097 127a 1.3301 1.52
102a -6.3051 127a 1.3301 1.42
103a -6.1983 116a 0.4861 1.32
103a -6.1983 119a 0.7158 2.37
103a -6.1983 125a 1.1597 1.48

148 singlet∆E (eV): 6.08Osc. strength : 9.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 115a 0.2775 4.01
101a -6.5097 119a 0.7158 2.97
102a -6.3051 116a 0.4861 1.35
103a -6.1983 115a 0.2775 1.35
103a -6.1983 116a 0.4861 3.9
105a -5.9923 116a 0.4861 1.83
105a -5.9923 118a 0.6481 3.42
106a -5.9213 124a 1.1384 1.76
107a -5.7003 120a 0.8126 2.42
107a -5.7003 123a 1.0675 4.87

149 singlet∆E (eV): 6.08Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 116a 0.4861 1.95
105a -5.9923 118a 0.6481 8.82
107a -5.7003 121a 0.9557 1.9
108a -5.4821 121a 0.9557 1.04
108a -5.4821 125a 1.1597 3.79
108a -5.4821 126a 1.2292 17.15
108a -5.4821 128a 1.3470 1.09
109a -4.7499 130a 1.5749 4.26
109a -4.7499 131a 1.6915 1.82
109a -4.7499 132a 1.7826 21.27

150 singlet∆E (eV): 6.09Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.1559 119a 0.7158 1.54
105a -5.9923 118a 0.6481 9.93
105a -5.9923 120a 0.8126 1.01
108a -5.4821 125a 1.1597 2.2
108a -5.4821 126a 1.2292 7.53
109a -4.7499 130a 1.5749 5.47
109a -4.7499 131a 1.6915 1.97
109a -4.7499 132a 1.7826 30.68
109a -4.7499 134a 1.9598 2.09
109a -4.7499 136a 2.2049 3.06

151 singlet∆E (eV): 6.10Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 4.84
101a -6.5097 115a 0.2775 7.69
101a -6.5097 116a 0.4861 1.12
102a -6.3051 116a 0.4861 2.02
102a -6.3051 119a 0.7158 1.56
102a -6.3051 120a 0.8126 1.53
102a -6.3051 122a 1.0092 1.13
102a -6.3051 123a 1.0675 1.94
102a -6.3051 125a 1.1597 1.07
102a -6.3051 126a 1.2292 1.09

152 singlet∆E (eV): 6.11Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 117a 0.5461 1.15
102a -6.3051 120a 0.8126 1.85
103a -6.1983 116a 0.4861 3.6
103a -6.1983 117a 0.5461 1.91
104a -6.1559 117a 0.5461 1.49
105a -5.9923 119a 0.7158 1.98
105a -5.9923 120a 0.8126 1.1
106a -5.9213 123a 1.0675 1.04
107a -5.7003 120a 0.8126 1.5
107a -5.7003 121a 0.9557 2.28

153 singlet∆E (eV): 6.12Osc. strength : 8.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 1.6
101a -6.5097 115a 0.2775 2.98
102a -6.3051 116a 0.4861 2.34
102a -6.3051 118a 0.6481 1.85
103a -6.1983 115a 0.2775 2.32
103a -6.1983 117a 0.5461 11.25
103a -6.1983 119a 0.7158 3.27
103a -6.1983 125a 1.1597 1.27
104a -6.1559 116a 0.4861 1.64
105a -5.9923 118a 0.6481 1.7

154 singlet∆E (eV): 6.12Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 116a 0.4861 1.82
101a -6.5097 119a 0.7158 6.29
101a -6.5097 120a 0.8126 3.65
101a -6.5097 123a 1.0675 1.38
102a -6.3051 115a 0.2775 2.08
102a -6.3051 117a 0.5461 1.76
103a -6.1983 115a 0.2775 2.92
103a -6.1983 116a 0.4861 1.5
103a -6.1983 117a 0.5461 1.36
103a -6.1983 118a 0.6481 1.56

155 singlet∆E (eV): 6.13Osc. strength : 5.46E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 2
102a -6.3051 116a 0.4861 1.97
102a -6.3051 117a 0.5461 3.56
103a -6.1983 115a 0.2775 1.51
103a -6.1983 116a 0.4861 16.59
103a -6.1983 117a 0.5461 2.45
103a -6.1983 119a 0.7158 1.23
104a -6.1559 116a 0.4861 1.47
104a -6.1559 118a 0.6481 1.89
105a -5.9923 119a 0.7158 3.08

156 singlet∆E (eV): 6.13Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 115a 0.2775 4.87
103a -6.1983 116a 0.4861 3.98
103a -6.1983 119a 0.7158 1.44
104a -6.1559 115a 0.2775 1.85
104a -6.1559 116a 0.4861 1.75
104a -6.1559 118a 0.6481 5.17
104a -6.1559 119a 0.7158 3.44
106a -5.9213 120a 0.8126 4.67
107a -5.7003 122a 1.0092 3.18
107a -5.7003 123a 1.0675 6.11

157 singlet∆E (eV): 6.15Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 2.81
101a -6.5097 115a 0.2775 8.54
101a -6.5097 119a 0.7158 1.76
102a -6.3051 117a 0.5461 2.23
102a -6.3051 119a 0.7158 1.41
103a -6.1983 115a 0.2775 1.08
103a -6.1983 117a 0.5461 1.1
104a -6.1559 116a 0.4861 7.02
104a -6.1559 117a 0.5461 7
104a -6.1559 119a 0.7158 2.93

158 singlet∆E (eV): 6.15Osc. strength : 6.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 1.16
103a -6.1983 115a 0.2775 1.22
103a -6.1983 117a 0.5461 5.23
103a -6.1983 118a 0.6481 1.17
104a -6.1559 115a 0.2775 3.05
104a -6.1559 117a 0.5461 10.17
104a -6.1559 118a 0.6481 14.84
104a -6.1559 119a 0.7158 4.49
104a -6.1559 126a 1.2292 1.02
105a -5.9923 118a 0.6481 1.14

159 singlet∆E (eV): 6.16Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.1983 117a 0.5461 2.38
104a -6.1559 116a 0.4861 1.25
104a -6.1559 117a 0.5461 9.23
104a -6.1559 118a 0.6481 3.06
105a -5.9923 120a 0.8126 1.09
106a -5.9213 119a 0.7158 1.01
106a -5.9213 120a 0.8126 1.77
106a -5.9213 122a 1.0092 2.84
107a -5.7003 119a 0.7158 1.75
107a -5.7003 121a 0.9557 6.7

160 singlet∆E (eV): 6.17Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 1.77
101a -6.5097 115a 0.2775 10.29
101a -6.5097 120a 0.8126 1.06
102a -6.3051 115a 0.2775 2.86
102a -6.3051 116a 0.4861 1.65
102a -6.3051 117a 0.5461 3.13
102a -6.3051 127a 1.3301 1.3
103a -6.1983 115a 0.2775 4.42
103a -6.1983 117a 0.5461 13.08
104a -6.1559 116a 0.4861 3.9

161 singlet∆E (eV): 6.18Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 116a 0.4861 2.24
101a -6.5097 116a 0.4861 2.51
101a -6.5097 119a 0.7158 4
101a -6.5097 120a 0.8126 1.67
101a -6.5097 123a 1.0675 1.02
102a -6.3051 120a 0.8126 1.81
104a -6.1559 117a 0.5461 9.46
104a -6.1559 123a 1.0675 1.96
106a -5.9213 119a 0.7158 1.75
106a -5.9213 120a 0.8126 7.57

162 singlet∆E (eV): 6.19Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 120a 0.8126 1.9
104a -6.1559 116a 0.4861 1.21
104a -6.1559 117a 0.5461 3.87
104a -6.1559 118a 0.6481 11.69
104a -6.1559 119a 0.7158 5.81
105a -5.9923 118a 0.6481 3.94
105a -5.9923 121a 0.9557 1.82
105a -5.9923 123a 1.0675 1.87
105a -5.9923 124a 1.1384 1.54
106a -5.9213 122a 1.0092 3.68

163 singlet∆E (eV): 6.19Osc. strength : 7.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.7003 125a 1.1597 2.01
109a -4.7499 129a 1.5101 6.25
109a -4.7499 130a 1.5749 2.11
109a -4.7499 131a 1.6915 1.41
109a -4.7499 132a 1.7826 2.2
109a -4.7499 133a 1.8973 2.9
109a -4.7499 134a 1.9598 21.54
109a -4.7499 135a 2.0738 32.98
109a -4.7499 137a 2.2940 2.49
109a -4.7499 142a 2.6811 1.39

164 singlet∆E (eV): 6.20Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 116a 0.4861 1.55
102a -6.3051 116a 0.4861 1.6
103a -6.1983 116a 0.4861 1.05
103a -6.1983 117a 0.5461 1.79
103a -6.1983 120a 0.8126 1.04
105a -5.9923 118a 0.6481 1.45
106a -5.9213 119a 0.7158 1.59
106a -5.9213 122a 1.0092 1.36
107a -5.7003 125a 1.1597 8.68
107a -5.7003 126a 1.2292 7.2

165 singlet∆E (eV): 6.21Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 1.9
102a -6.3051 116a 0.4861 3.23
102a -6.3051 117a 0.5461 3.5
103a -6.1983 118a 0.6481 2.38
104a -6.1559 117a 0.5461 4.51
105a -5.9923 118a 0.6481 3.46
105a -5.9923 119a 0.7158 2.94
105a -5.9923 120a 0.8126 3.15
105a -5.9923 123a 1.0675 1.36
106a -5.9213 122a 1.0092 2.83

166 singlet∆E (eV): 6.21Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 1.73
104a -6.1559 118a 0.6481 1
105a -5.9923 118a 0.6481 2.82
105a -5.9923 120a 0.8126 1.24
107a -5.7003 125a 1.1597 2.12
107a -5.7003 126a 1.2292 4.27
108a -5.4821 128a 1.3470 1.92
109a -4.7499 132a 1.7826 1.11
110a -4.7366 132a 1.7826 1.26
110a -4.7366 135a 2.0738 2.38

167 singlet∆E (eV): 6.22Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 3.95
102a -6.3051 116a 0.4861 3.05
102a -6.3051 117a 0.5461 5.4
102a -6.3051 119a 0.7158 1.14
104a -6.1559 117a 0.5461 1.85
104a -6.1559 118a 0.6481 5.02
105a -5.9923 118a 0.6481 6.06
105a -5.9923 120a 0.8126 2.55
107a -5.7003 126a 1.2292 9.25
107a -5.7003 127a 1.3301 1.05

168 singlet∆E (eV): 6.23Osc. strength : 9.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 2.66
102a -6.3051 116a 0.4861 2.19
102a -6.3051 117a 0.5461 5.87
102a -6.3051 118a 0.6481 5.67
103a -6.1983 116a 0.4861 2.34
103a -6.1983 117a 0.5461 1.94
103a -6.1983 118a 0.6481 3.32
103a -6.1983 120a 0.8126 1.61
103a -6.1983 124a 1.1384 1.65
103a -6.1983 125a 1.1597 5.02

169 singlet∆E (eV): 6.23Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 114a -0.1541 1.42
99a -7.0201 116a 0.4861 1.24
100a -6.7072 116a 0.4861 3.54
102a -6.3051 116a 0.4861 8.35
102a -6.3051 117a 0.5461 4.2
102a -6.3051 118a 0.6481 9.33
103a -6.1983 118a 0.6481 2.39
104a -6.1559 117a 0.5461 8.36
104a -6.1559 120a 0.8126 1.02
105a -5.9923 118a 0.6481 2.74

170 singlet∆E (eV): 6.24Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 116a 0.4861 1.13
100a -6.7072 116a 0.4861 3.86
102a -6.3051 116a 0.4861 4.99
102a -6.3051 117a 0.5461 4.04
102a -6.3051 118a 0.6481 2.03
103a -6.1983 117a 0.5461 2.34
105a -5.9923 120a 0.8126 1.45
107a -5.7003 126a 1.2292 1.85
107a -5.7003 127a 1.3301 2.02
107a -5.7003 128a 1.3470 2.08

171 singlet∆E (eV): 6.24Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 116a 0.4861 1.6
104a -6.1559 117a 0.5461 2.23
105a -5.9923 120a 0.8126 1.85
106a -5.9213 122a 1.0092 2.53
107a -5.7003 123a 1.0675 1.4
107a -5.7003 125a 1.1597 3.23
107a -5.7003 126a 1.2292 12.33
107a -5.7003 128a 1.3470 2.92
109a -4.7499 132a 1.7826 1.09
109a -4.7499 133a 1.8973 5.11

172 singlet∆E (eV): 6.25Osc. strength : 5.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 114a -0.1541 1.6
99a -7.0201 116a 0.4861 1.87
100a -6.7072 116a 0.4861 1.07
103a -6.1983 118a 0.6481 1.34
103a -6.1983 125a 1.1597 1.94
105a -5.9923 120a 0.8126 1.13
105a -5.9923 123a 1.0675 1.32
105a -5.9923 124a 1.1384 1.14
106a -5.9213 124a 1.1384 2.18
108a -5.4821 127a 1.3301 4.48

173 singlet∆E (eV): 6.26Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 113a -0.2569 1.23
99a -7.0201 114a -0.1541 1.38
99a -7.0201 116a 0.4861 5.42
99a -7.0201 118a 0.6481 1.27
100a -6.7072 116a 0.4861 1.59
100a -6.7072 117a 0.5461 1.18
101a -6.5097 115a 0.2775 1.83
101a -6.5097 116a 0.4861 1.42
102a -6.3051 118a 0.6481 1.57
103a -6.1983 118a 0.6481 3.26

174 singlet∆E (eV): 6.27Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.3051 117a 0.5461 2.02
102a -6.3051 119a 0.7158 2.23
104a -6.1559 117a 0.5461 1.58
104a -6.1559 118a 0.6481 1.43
105a -5.9923 120a 0.8126 1.2
106a -5.9213 121a 0.9557 6.13
106a -5.9213 124a 1.1384 7.25
106a -5.9213 126a 1.2292 2.22
106a -5.9213 127a 1.3301 2.98
107a -5.7003 124a 1.1384 4.62

175 singlet∆E (eV): 6.27Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 116a 0.4861 1.49
101a -6.5097 116a 0.4861 1.7
102a -6.3051 118a 0.6481 1.09
103a -6.1983 119a 0.7158 2.01
103a -6.1983 120a 0.8126 1.55
107a -5.7003 125a 1.1597 1.26
107a -5.7003 126a 1.2292 1.66
109a -4.7499 131a 1.6915 8.1
109a -4.7499 132a 1.7826 3.96
109a -4.7499 134a 1.9598 9.37

176 singlet∆E (eV): 6.29Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 116a 0.4861 7.77
99a -7.0201 118a 0.6481 1.46
100a -6.7072 116a 0.4861 1.42
101a -6.5097 116a 0.4861 1.27
102a -6.3051 117a 0.5461 1.02
102a -6.3051 118a 0.6481 3.01
103a -6.1983 119a 0.7158 4.37
103a -6.1983 120a 0.8126 1.38
103a -6.1983 125a 1.1597 1.3
105a -5.9923 120a 0.8126 2.97

177 singlet∆E (eV): 6.29Osc. strength : 4.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 113a -0.2569 1.54
101a -6.5097 115a 0.2775 2.11
102a -6.3051 118a 0.6481 2.43
102a -6.3051 119a 0.7158 6.94
103a -6.1983 118a 0.6481 6.02
103a -6.1983 119a 0.7158 7.44
103a -6.1983 120a 0.8126 1.43
103a -6.1983 125a 1.1597 1.22
104a -6.1559 119a 0.7158 1.1
105a -5.9923 120a 0.8126 1.75

178 singlet∆E (eV): 6.29Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 116a 0.4861 2.39
100a -6.7072 115a 0.2775 1.17
101a -6.5097 116a 0.4861 4.77
102a -6.3051 117a 0.5461 1.31
105a -5.9923 121a 0.9557 1.01
105a -5.9923 123a 1.0675 1
106a -5.9213 119a 0.7158 3.39
106a -5.9213 120a 0.8126 6.84
106a -5.9213 122a 1.0092 26.86
106a -5.9213 123a 1.0675 5.97

179 singlet∆E (eV): 6.30Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 113a -0.2569 2.03
99a -7.0201 113a -0.2569 1.24
102a -6.3051 119a 0.7158 6.18
105a -5.9923 121a 0.9557 8.58
106a -5.9213 120a 0.8126 1.42
106a -5.9213 121a 0.9557 1.6
106a -5.9213 123a 1.0675 1
106a -5.9213 124a 1.1384 1.55
107a -5.7003 124a 1.1384 5.73
107a -5.7003 125a 1.1597 1.35

180 singlet∆E (eV): 6.32Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 113a -0.2569 2.1
101a -6.5097 117a 0.5461 1.87
102a -6.3051 117a 0.5461 1.05
102a -6.3051 119a 0.7158 10.66
103a -6.1983 118a 0.6481 4.08
103a -6.1983 119a 0.7158 2.02
103a -6.1983 120a 0.8126 2.86
105a -5.9923 119a 0.7158 1.04
105a -5.9923 121a 0.9557 10.14
105a -5.9923 123a 1.0675 4.54

181 singlet∆E (eV): 6.32Osc. strength : 6.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 1.55
102a -6.3051 119a 0.7158 1.7
107a -5.7003 127a 1.3301 1.07
111a -4.7253 131a 1.6915 1.62
111a -4.7253 133a 1.8973 13.14
111a -4.7253 135a 2.0738 42.94
111a -4.7253 136a 2.2049 2.29
111a -4.7253 138a 2.3855 5.53
111a -4.7253 139a 2.4502 5.35
111a -4.7253 140a 2.5673 1.2

182 singlet∆E (eV): 6.33Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 114a -0.1541 1.27
99a -7.0201 113a -0.2569 2.62
99a -7.0201 115a 0.2775 4.14
100a -6.7072 115a 0.2775 6.34
100a -6.7072 116a 0.4861 2.13
101a -6.5097 115a 0.2775 1.66
102a -6.3051 116a 0.4861 2.35
102a -6.3051 118a 0.6481 5.83
102a -6.3051 119a 0.7158 9.24
103a -6.1983 117a 0.5461 1.28

183 singlet∆E (eV): 6.34Osc. strength : 7.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 113a -0.2569 24.95
99a -7.0201 113a -0.2569 9.96
99a -7.0201 114a -0.1541 3.56
99a -7.0201 115a 0.2775 2.01
99a -7.0201 116a 0.4861 1.85
99a -7.0201 118a 0.6481 1.07
100a -6.7072 113a -0.2569 1.54
100a -6.7072 114a -0.1541 1.42
100a -6.7072 115a 0.2775 4.95
100a -6.7072 116a 0.4861 2.33

184 singlet∆E (eV): 6.35Osc. strength : 6.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 113a -0.2569 9.13
99a -7.0201 113a -0.2569 4.14
100a -6.7072 115a 0.2775 11.18
101a -6.5097 115a 0.2775 2.32
101a -6.5097 116a 0.4861 6.31
102a -6.3051 117a 0.5461 4.05
102a -6.3051 118a 0.6481 1.52
103a -6.1983 117a 0.5461 1.07
103a -6.1983 118a 0.6481 4.31
104a -6.1559 118a 0.6481 1.12

185 singlet∆E (eV): 6.35Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.5097 116a 0.4861 2.63
102a -6.3051 118a 0.6481 4.35
103a -6.1983 118a 0.6481 18.78
103a -6.1983 126a 1.2292 1.71
104a -6.1559 118a 0.6481 2.93
104a -6.1559 119a 0.7158 10.08
104a -6.1559 120a 0.8126 4.86
105a -5.9923 124a 1.1384 3.12
105a -5.9923 125a 1.1597 1.12
106a -5.9213 121a 0.9557 1.03

186 singlet∆E (eV): 6.35Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 114a -0.1541 1.28
99a -7.0201 115a 0.2775 4.15
99a -7.0201 116a 0.4861 4.03
99a -7.0201 117a 0.5461 1.25
100a -6.7072 115a 0.2775 5.97
101a -6.5097 116a 0.4861 1.27
101a -6.5097 117a 0.5461 2.01
102a -6.3051 117a 0.5461 3.97
102a -6.3051 118a 0.6481 2.59
102a -6.3051 119a 0.7158 1.93

187 singlet∆E (eV): 6.36Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 115a 0.2775 3.02
102a -6.3051 117a 0.5461 3.14
102a -6.3051 118a 0.6481 6.51
102a -6.3051 119a 0.7158 3.96
103a -6.1983 118a 0.6481 6.46
103a -6.1983 120a 0.8126 2.09
105a -5.9923 124a 1.1384 1.14
106a -5.9213 124a 1.1384 1.21
109a -4.7499 131a 1.6915 1.48
109a -4.7499 133a 1.8973 7.83

188 singlet∆E (eV): 6.37Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 113a -0.2569 3.31
101a -6.5097 116a 0.4861 11.17
103a -6.1983 118a 0.6481 1.17
104a -6.1559 119a 0.7158 1.03
105a -5.9923 120a 0.8126 1.68
105a -5.9923 123a 1.0675 3.91
106a -5.9213 121a 0.9557 3.98
106a -5.9213 123a 1.0675 18.22
106a -5.9213 124a 1.1384 4.09
106a -5.9213 125a 1.1597 1.71

189 singlet∆E (eV): 6.37Osc. strength : 1.26E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4170 114a -0.1541 1.29
98a -7.3530 114a -0.1541 10.2
99a -7.0201 113a -0.2569 5.08
99a -7.0201 114a -0.1541 5.03
100a -6.7072 113a -0.2569 1.73
100a -6.7072 114a -0.1541 1.31
101a -6.5097 116a 0.4861 3.31
102a -6.3051 119a 0.7158 1.78
105a -5.9923 123a 1.0675 2.49
106a -5.9213 126a 1.2292 1.62

190 singlet∆E (eV): 6.38Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 114a -0.1541 7.53
99a -7.0201 113a -0.2569 3.73
99a -7.0201 114a -0.1541 4.97
100a -6.7072 113a -0.2569 1.52
100a -6.7072 114a -0.1541 1.31
101a -6.5097 117a 0.5461 2.38
103a -6.1983 118a 0.6481 1.25
104a -6.1559 119a 0.7158 3.41
105a -5.9923 124a 1.1384 1.62
106a -5.9213 121a 0.9557 6.44

191 singlet∆E (eV): 6.39Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 113a -0.2569 1.31
99a -7.0201 114a -0.1541 1.14
100a -6.7072 116a 0.4861 7.92
100a -6.7072 117a 0.5461 1.13
101a -6.5097 116a 0.4861 12.99
101a -6.5097 117a 0.5461 2.63
101a -6.5097 118a 0.6481 1.54
101a -6.5097 120a 0.8126 1.22
102a -6.3051 118a 0.6481 1.03
104a -6.1559 119a 0.7158 5.04

192 singlet∆E (eV): 6.40Osc. strength : 4.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 114a -0.1541 1.04
99a -7.0201 114a -0.1541 1.35
99a -7.0201 115a 0.2775 1.06
99a -7.0201 116a 0.4861 1.02
100a -6.7072 116a 0.4861 1.78
101a -6.5097 116a 0.4861 1.19
101a -6.5097 117a 0.5461 1.27
102a -6.3051 118a 0.6481 2.07
105a -5.9923 120a 0.8126 2.59
105a -5.9923 121a 0.9557 4.57

193 singlet∆E (eV): 6.41Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 116a 0.4861 3.5
101a -6.5097 116a 0.4861 2.25
102a -6.3051 119a 0.7158 2.46
102a -6.3051 120a 0.8126 2.76
103a -6.1983 121a 0.9557 2.87
103a -6.1983 123a 1.0675 1.79
104a -6.1559 120a 0.8126 1.18
105a -5.9923 120a 0.8126 2.31
105a -5.9923 123a 1.0675 2.87
106a -5.9213 122a 1.0092 1.12

194 singlet∆E (eV): 6.41Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 113a -0.2569 1.39
102a -6.3051 118a 0.6481 2.21
102a -6.3051 119a 0.7158 1.71
102a -6.3051 120a 0.8126 1.14
103a -6.1983 118a 0.6481 3.39
103a -6.1983 119a 0.7158 2.4
103a -6.1983 120a 0.8126 1.05
103a -6.1983 121a 0.9557 4.79
103a -6.1983 123a 1.0675 2.7
106a -5.9213 121a 0.9557 7.15

195 singlet∆E (eV): 6.41Osc. strength : 6.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 113a -0.2569 4.93
99a -7.0201 115a 0.2775 3.77
99a -7.0201 116a 0.4861 1.87
100a -6.7072 116a 0.4861 1.07
101a -6.5097 115a 0.2775 1.12
101a -6.5097 116a 0.4861 1.69
101a -6.5097 117a 0.5461 1.24
102a -6.3051 120a 0.8126 1.04
103a -6.1983 120a 0.8126 1.92
104a -6.1559 120a 0.8126 1.16

196 singlet∆E (eV): 6.42Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.7072 117a 0.5461 1.13
101a -6.5097 116a 0.4861 3.17
103a -6.1983 120a 0.8126 2.24
104a -6.1559 118a 0.6481 1.26
104a -6.1559 119a 0.7158 1.54
105a -5.9923 120a 0.8126 1.33
105a -5.9923 121a 0.9557 3.61
105a -5.9923 122a 1.0092 4.89
106a -5.9213 121a 0.9557 7.53
106a -5.9213 124a 1.1384 7.48

197 singlet∆E (eV): 6.43Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4170 113a -0.2569 1.02
98a -7.3530 114a -0.1541 1.18
99a -7.0201 116a 0.4861 1.5
101a -6.5097 116a 0.4861 1.57
101a -6.5097 117a 0.5461 17.2
101a -6.5097 119a 0.7158 1.1
102a -6.3051 117a 0.5461 1.08
102a -6.3051 118a 0.6481 1.09
102a -6.3051 120a 0.8126 1.33
104a -6.1559 121a 0.9557 1.36

198 singlet∆E (eV): 6.43Osc. strength : 7.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3530 114a -0.1541 4.02
99a -7.0201 114a -0.1541 1
99a -7.0201 115a 0.2775 1.09
99a -7.0201 116a 0.4861 1.25
100a -6.7072 115a 0.2775 2.21
100a -6.7072 117a 0.5461 1.22
101a -6.5097 117a 0.5461 1.98
102a -6.3051 118a 0.6481 2.75
102a -6.3051 119a 0.7158 2.32
103a -6.1983 118a 0.6481 1.99

199 singlet∆E (eV): 6.44Osc. strength : 6.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4170 113a -0.2569 1.54
101a -6.5097 118a 0.6481 1.46
101a -6.5097 119a 0.7158 2.25
102a -6.3051 121a 0.9557 1.53
102a -6.3051 122a 1.0092 1.04
102a -6.3051 124a 1.1384 1.01
102a -6.3051 125a 1.1597 1.35
103a -6.1983 119a 0.7158 1.8
103a -6.1983 120a 0.8126 3.63
103a -6.1983 121a 0.9557 3.04

200 singlet∆E (eV): 6.45Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.0201 115a 0.2775 4.38
100a -6.7072 115a 0.2775 1.26
100a -6.7072 116a 0.4861 3.88
101a -6.5097 117a 0.5461 22.84
103a -6.1983 120a 0.8126 1.77
105a -5.9923 122a 1.0092 3.43
105a -5.9923 123a 1.0675 2.87
105a -5.9923 124a 1.1384 3.82
105a -5.9923 126a 1.2292 2.54
106a -5.9213 121a 0.9557 2.57

Final results

Total Energy -2771.1978579 Eh
Final Single Point Energy -2771.13606114
CPCM Dielectric -0.88134195 Eh
Nuclear Repulsion 3059.03825721 Eh

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