GENERAL INFO

Title: /Principal_dataset/3l 3l-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328649
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C14H14N6O4S2
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 2

Bond distances

Atom1 Atom2 Distance
S1 C21 1.646401
S2 C19 1.646869
C3 H40 1.103907
C3 O39 1.218650
C3 C11 1.437361
N4 H26 1.024660
N4 C22 1.440101
N4 H38 1.028343
N4 H27 1.064851
N5 C16 1.438052
N5 H29 1.026499
N5 H37 1.027975
N5 H28 1.067833
O6 C25 1.230370
O7 C15 1.230845
C8 C14 1.507719
C8 H30 1.095519
C8 C12 1.492704
C8 C24 1.503632
C9 C10 1.410497
C9 H31 1.079501
C9 C11 1.365756
C10 C12 1.363246
C10 H32 1.079078
C11 O13 1.368501
C12 O13 1.340250
C14 C16 1.348015
C14 C15 1.446794
C15 N17 1.368378
C16 N18 1.351111
N17 C19 1.359355
N17 H36 1.015158
N18 H35 1.015798
N18 C19 1.362289
N20 C22 1.349288
N20 C21 1.364193
N20 H34 1.015812
C21 N23 1.359710
C22 C24 1.349259
N23 H33 1.015361
N23 C25 1.370117
C24 C25 1.443983

Solvation input

CPCM Dielectric -0.40817300Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1966.09048746 Eh
Nuclear Repulsion 2732.00606182 Eh
Electronic Energy -4698.09654928 Eh
One Electron Energy -8072.23897416 Eh
Two Electron Energy 3374.14242488 Eh
Potential Energy -3924.61956303 Eh
Kinetic Energy 1958.52907557 Eh
Virial Ratio 2.00386076

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.02720 -2.69597 0.33123
y -2.61092 -0.34424 -2.95516
z 4.10971 -5.87906 -1.76935
μ [Debye] 8.79523

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 -72.253518 0.00 0 0.0000
1 singlet -72.118480 3.67 29637 337.414 1.24E-04 -3.04E-02 9.70E-04 2.13E-02 3.72E-02
2 singlet -72.117926 3.69 29759 336.035 3.01E-05 -1.64E-02 2.79E-04 -7.93E-03 1.81E-02
3 singlet -72.108247 3.95 31883 313.648 8.10E-04 -4.29E-02 -4.12E-03 8.06E-02 9.14E-02
4 singlet -72.106992 3.99 32159 310.961 1.34E-01 1.04 -5.40E-01 2.85E-02 1.17
5 singlet -72.104671 4.05 32668 306.112 1.70E-01 8.16E-01 -6.25E-01 -8.10E-01 1.30
6 singlet -72.101378 4.14 33391 299.486 1.70E-02 5.55E-02 -1.97E-02 4.05E-01 4.09E-01
7 singlet -72.099874 4.18 33721 296.554 1.03E-03 2.33E-02 -5.01E-02 8.38E-02 1.00E-01
8 singlet -72.099665 4.19 33767 296.153 5.17E-04 -1.49E-02 -1.67E-02 -6.73E-02 7.09E-02
9 singlet -72.097094 4.26 34331 291.285 1.00E-02 2.92E-01 -5.27E-02 -8.95E-02 3.10E-01
10 singlet -72.091577 4.41 35542 281.361 1.64E-02 -3.01E-02 -1.80E-02 -3.89E-01 3.90E-01
11 singlet -72.090322 4.44 35817 279.197 4.85E-02 -1.70E-01 -2.30E-01 -6.03E-01 6.68E-01
12 singlet -72.089116 4.47 36082 277.150 2.78E-03 -1.20E-01 4.31E-02 9.45E-02 1.59E-01
13 singlet -72.088275 4.50 36267 275.739 2.41E-02 4.35E-01 -7.38E-02 -1.54E-01 4.68E-01
14 singlet -72.087270 4.52 36487 274.073 7.55E-02 -7.56E-01 9.05E-02 3.17E-01 8.25E-01
15 singlet -72.084398 4.60 37118 269.417 9.93E-03 -2.67E-02 -6.39E-02 -2.88E-01 2.96E-01
16 singlet -72.082762 4.65 37476 266.837 2.36E-01 1.36E-01 4.11E-01 1.37 1.44
17 singlet -72.081685 4.68 37713 265.164 2.85E-02 -1.15E-01 -1.06E-01 -4.73E-01 4.99E-01
18 singlet -72.078103 4.77 38499 259.749 1.00E-01 -8.99E-01 1.41E-01 1.86E-01 9.29E-01
19 singlet -72.075624 4.84 39043 256.130 6.87E-01 1.98 -5.41E-01 -1.24 2.40
20 singlet -72.074766 4.86 39231 254.901 4.17E-01 3.16E-01 3.56E-01 1.80 1.87
21 singlet -72.071962 4.94 39847 250.963 1.11E-01 3.10E-01 -4.27E-01 -8.00E-01 9.59E-01
22 singlet -72.068411 5.04 40626 246.149 3.11E-03 -1.51E-01 4.82E-02 6.79E-03 1.58E-01
23 singlet -72.068058 5.05 40704 245.680 2.32E-02 2.66E-01 -2.97E-01 1.69E-01 4.33E-01
24 singlet -72.066004 5.10 41154 242.990 1.52E-02 -3.26E-01 1.21E-01 -1.45E-02 3.49E-01
25 singlet -72.065135 5.13 41345 241.869 1.52E-02 3.89E-04 3.96E-02 3.46E-01 3.48E-01
26 singlet -72.062474 5.20 41929 238.499 1.01E-01 3.62E-01 1.40E-01 -8.02E-01 8.91E-01
27 singlet -72.061067 5.24 42238 236.756 2.80E-01 1.31 -6.63E-01 1.60E-01 1.47
28 singlet -72.056211 5.37 43304 230.929 1.59E-03 -6.76E-03 8.42E-02 7.06E-02 1.10E-01
29 singlet -72.052204 5.48 44183 226.333 1.10E-02 1.76E-01 2.15E-01 6.88E-02 2.86E-01
30 singlet -72.049044 5.56 44877 222.835 1.88E-03 -3.67E-02 -8.11E-02 7.65E-02 1.17E-01
31 singlet -72.048764 5.57 44938 222.530 7.38E-04 -3.44E-02 -6.33E-02 1.46E-02 7.35E-02
32 singlet -72.047470 5.61 45222 221.132 9.37E-04 -4.74E-02 1.20E-04 -6.76E-02 8.26E-02
33 singlet -72.042348 5.75 46346 215.769 3.28E-03 -1.04E-01 -4.24E-02 1.02E-01 1.52E-01
34 singlet -72.041504 5.77 46532 214.910 1.11E-02 -2.45E-01 6.87E-02 -1.18E-01 2.81E-01
35 singlet -72.039359 5.83 47002 212.757 1.26E-02 -2.22E-01 -4.73E-02 1.91E-01 2.97E-01
36 singlet -72.038693 5.85 47148 212.098 7.67E-04 -3.52E-03 -1.24E-02 7.20E-02 7.32E-02
37 singlet -72.038292 5.86 47236 211.703 1.46E-02 1.12E-01 -2.66E-01 -1.34E-01 3.18E-01
38 singlet -72.036419 5.91 47648 209.876 1.81E-02 -2.50E-01 1.74E-01 1.80E-01 3.54E-01
39 singlet -72.036000 5.92 47740 209.472 6.57E-03 1.67E-01 -1.31E-01 6.99E-05 2.12E-01
40 singlet -72.035815 5.92 47780 209.294 3.23E-03 1.28E-01 -7.26E-02 -2.07E-02 1.49E-01
41 singlet -72.034957 5.95 47969 208.472 8.31E-03 -8.25E-03 1.70E-01 1.67E-01 2.38E-01
42 singlet -72.034731 5.95 48018 208.257 9.22E-02 3.93E-01 6.90E-01 -1.71E-02 7.95E-01
43 singlet -72.033848 5.98 48212 207.420 3.35E-03 6.14E-02 -6.01E-02 -1.24E-01 1.51E-01
44 singlet -72.033195 6.00 48355 206.805 3.12E-02 -2.88E-01 1.23E-01 -3.38E-01 4.61E-01
45 singlet -72.031121 6.05 48810 204.877 5.71E-03 1.27E-01 -1.21E-02 -1.48E-01 1.96E-01
46 singlet -72.028128 6.13 49467 202.156 2.72E-02 3.32E-01 -2.47E-01 -1.00E-01 4.26E-01
47 singlet -72.027951 6.14 49506 201.997 1.01E-02 -1.02E-01 -8.93E-02 2.20E-01 2.59E-01
48 singlet -72.025596 6.20 50023 199.910 3.80E-02 2.85E-01 -2.90E-01 -2.90E-01 5.00E-01
49 singlet -72.023216 6.27 50545 197.844 7.38E-02 -1.57E-01 5.34E-01 4.12E-01 6.93E-01
50 singlet -72.021691 6.31 50880 196.543 1.99E-01 -4.34E-01 1.04 1.26E-01 1.13
51 singlet -72.020083 6.35 51233 195.189 1.25E-02 -2.15E-01 -6.47E-02 -1.72E-01 2.83E-01
52 singlet -72.018898 6.38 51493 194.203 5.45E-03 -5.05E-02 1.05E-01 1.45E-01 1.86E-01
53 singlet -72.017236 6.43 51858 192.837 9.19E-03 -2.35E-01 4.25E-03 -5.47E-02 2.41E-01
54 singlet -72.016902 6.44 51931 192.565 4.50E-03 1.54E-01 5.40E-02 -4.03E-02 1.68E-01
55 singlet -72.015941 6.46 52142 191.786 3.25E-02 -5.77E-02 4.19E-01 1.62E-01 4.53E-01
56 singlet -72.015674 6.47 52201 191.570 9.09E-02 -1.68E-01 7.02E-01 2.26E-01 7.57E-01
57 singlet -72.015527 6.48 52233 191.452 4.69E-03 -3.77E-02 1.15E-01 1.22E-01 1.71E-01
58 singlet -72.014918 6.49 52367 190.964 1.12E-01 -1.79E-01 8.00E-01 1.76E-01 8.39E-01
59 singlet -72.014725 6.50 52409 190.809 2.72E-02 5.04E-02 4.00E-01 9.34E-02 4.14E-01
60 singlet -72.013919 6.52 52586 190.168 2.60E-02 -3.22E-01 2.08E-01 -1.24E-01 4.03E-01
61 singlet -72.012161 6.57 52972 188.782 7.34E-04 3.23E-02 -2.44E-02 -5.40E-02 6.75E-02
62 singlet -72.011605 6.58 53094 188.348 1.96E-02 -1.33E-01 1.94E-01 2.56E-01 3.48E-01
63 singlet -72.010708 6.61 53290 187.653 3.22E-02 -1.80E-01 3.45E-01 2.16E-01 4.46E-01
64 singlet -72.009967 6.63 53453 187.082 2.48E-02 -1.26E-01 3.69E-01 1.94E-02 3.91E-01
65 singlet -72.009905 6.63 53467 187.034 1.97E-02 -3.28E-01 -1.15E-01 -2.73E-02 3.48E-01
66 singlet -72.009037 6.65 53657 186.370 1.41E-01 1.78E-01 -8.89E-01 -2.09E-01 9.30E-01
67 singlet -72.008632 6.66 53746 186.062 2.02E-03 -6.23E-02 9.10E-04 9.23E-02 1.11E-01
68 singlet -72.007684 6.69 53954 185.344 2.60E-02 1.80E-01 3.50E-01 -5.85E-02 3.98E-01
69 singlet -72.007381 6.70 54021 185.116 5.70E-03 -1.41E-01 -4.06E-02 -1.14E-01 1.86E-01
70 singlet -72.006961 6.71 54113 184.801 3.48E-03 -9.41E-02 -1.03E-01 -4.12E-02 1.45E-01
71 singlet -72.006624 6.72 54187 184.549 1.88E-02 -3.23E-01 5.14E-02 8.56E-02 3.38E-01
72 singlet -72.005944 6.74 54336 184.041 2.35E-03 -8.98E-03 8.96E-02 -7.85E-02 1.19E-01
73 singlet -72.004133 6.79 54733 182.706 6.56E-03 2.80E-02 9.84E-02 1.70E-01 1.98E-01
74 singlet -72.003173 6.81 54944 182.004 1.38E-02 1.79E-01 2.12E-01 7.59E-02 2.88E-01
75 singlet -72.002902 6.82 55004 181.808 1.24E-02 -2.15E-01 -1.55E-01 -5.84E-02 2.72E-01
76 singlet -72.002105 6.84 55179 181.231 4.17E-03 5.84E-02 -1.46E-01 -3.51E-03 1.57E-01
77 singlet -72.000980 6.87 55426 180.424 1.68E-02 -2.36E-01 9.84E-02 -1.85E-01 3.16E-01
78 singlet -72.000109 6.90 55617 179.804 7.83E-02 3.62E-01 2.16E-01 5.34E-01 6.81E-01
79 singlet -71.999878 6.90 55667 179.640 8.13E-03 1.64E-01 -1.44E-01 -1.63E-02 2.19E-01
80 singlet -71.999516 6.91 55747 179.385 3.44E-03 -1.27E-01 -2.33E-02 5.86E-02 1.42E-01
81 singlet -71.998895 6.93 55883 178.947 2.47E-02 2.53E-01 -9.00E-02 2.70E-01 3.81E-01
82 singlet -71.996985 6.98 56302 177.614 6.37E-03 -9.37E-02 -4.06E-02 -1.63E-01 1.93E-01
83 singlet -71.996754 6.99 56353 177.455 5.54E-03 1.28E-01 4.31E-02 1.18E-01 1.80E-01
84 singlet -71.996012 7.01 56516 176.943 9.17E-03 2.00E-01 -7.74E-03 1.14E-01 2.31E-01
85 singlet -71.995812 7.01 56560 176.806 4.99E-02 -3.92E-01 -8.42E-02 -3.60E-01 5.39E-01
86 singlet -71.994917 7.04 56756 176.194 5.86E-03 9.42E-03 -1.12E-01 -1.46E-01 1.84E-01
87 singlet -71.994406 7.05 56868 175.847 5.69E-03 1.44E-01 -7.82E-02 7.64E-02 1.81E-01
88 singlet -71.994059 7.06 56945 175.611 5.00E-03 1.67E-01 1.06E-02 -2.67E-02 1.70E-01
89 singlet -71.993627 7.07 57039 175.319 1.83E-02 -2.86E-01 -8.80E-02 -1.26E-01 3.25E-01
90 singlet -71.992189 7.11 57355 174.355 3.40E-03 9.55E-02 -7.39E-02 7.04E-02 1.39E-01
91 singlet -71.992094 7.11 57376 174.291 1.40E-03 7.88E-02 4.00E-02 -1.55E-02 8.98E-02
92 singlet -71.991934 7.12 57411 174.185 1.76E-03 -3.89E-02 -9.03E-02 -2.03E-02 1.00E-01
93 singlet -71.991388 7.13 57531 173.822 4.87E-03 -1.03E-01 9.94E-02 8.54E-02 1.66E-01
94 singlet -71.990938 7.15 57629 173.524 4.70E-04 -4.78E-02 -1.00E-02 -1.71E-02 5.18E-02
95 singlet -71.989600 7.18 57923 172.644 3.79E-03 1.11E-01 -4.72E-03 9.58E-02 1.46E-01
96 singlet -71.989510 7.18 57943 172.585 1.01E-02 -1.55E-01 1.17E-02 -1.82E-01 2.40E-01
97 singlet -71.987912 7.23 58294 171.547 4.35E-03 2.83E-02 7.95E-02 -1.32E-01 1.56E-01
98 singlet -71.987507 7.24 58382 171.286 1.42E-02 1.87E-01 2.05E-01 5.54E-02 2.83E-01
99 singlet -71.987206 7.25 58449 171.092 2.56E-03 -4.34E-02 1.10E-01 1.82E-02 1.20E-01
100 singlet -71.986195 7.27 58671 170.445 1.00E-02 1.81E-01 1.53E-01 -4.49E-03 2.37E-01
101 singlet -71.985544 7.29 58813 170.031 1.18E-02 2.22E-01 -1.02E-01 8.04E-02 2.57E-01
102 singlet -71.984763 7.31 58985 169.537 8.67E-03 -1.21E-01 -5.91E-02 -1.73E-01 2.20E-01
103 singlet -71.984589 7.32 59023 169.427 6.87E-04 -5.47E-02 -1.86E-03 2.87E-02 6.18E-02
104 singlet -71.983940 7.34 59165 169.020 6.04E-04 -3.16E-02 3.17E-02 -3.68E-02 5.79E-02
105 singlet -71.983285 7.35 59309 168.610 1.71E-02 1.55E-01 4.34E-02 -2.62E-01 3.08E-01
106 singlet -71.983157 7.36 59337 168.530 9.39E-03 -1.41E-02 -2.67E-02 2.26E-01 2.28E-01
107 singlet -71.981915 7.39 59610 167.760 9.04E-03 -9.31E-02 9.53E-02 1.79E-01 2.23E-01
108 singlet -71.981569 7.40 59686 167.546 2.40E-03 6.35E-02 -1.57E-02 9.46E-02 1.15E-01
109 singlet -71.980655 7.42 59886 166.984 5.81E-03 -5.27E-02 -7.77E-02 -1.52E-01 1.78E-01
110 singlet -71.979964 7.44 60038 166.563 1.75E-02 2.29E-01 2.01E-01 -4.88E-02 3.09E-01
111 singlet -71.979759 7.45 60083 166.438 1.65E-02 1.52E-01 -2.34E-01 1.12E-01 3.01E-01
112 singlet -71.979653 7.45 60106 166.374 1.50E-02 1.07E-01 2.33E-01 1.26E-01 2.86E-01
113 singlet -71.979602 7.45 60117 166.343 3.45E-02 -2.82E-01 -3.18E-01 -8.73E-02 4.34E-01
114 singlet -71.979386 7.46 60165 166.212 7.32E-02 -5.41E-02 5.79E-01 2.49E-01 6.33E-01
115 singlet -71.978037 7.50 60461 165.398 6.76E-03 4.61E-02 1.45E-01 1.16E-01 1.91E-01
116 singlet -71.977743 7.50 60526 165.221 4.82E-03 -1.27E-01 9.91E-02 7.15E-03 1.61E-01
117 singlet -71.977257 7.52 60632 164.931 5.48E-03 -9.75E-02 1.20E-01 7.61E-02 1.72E-01
118 singlet -71.976859 7.53 60720 164.693 1.66E-02 1.09E-01 -2.58E-01 1.07E-01 3.00E-01
119 singlet -71.975836 7.56 60944 164.087 1.94E-03 -8.13E-02 1.81E-02 -5.97E-02 1.02E-01
120 singlet -71.975433 7.57 61032 163.849 1.50E-02 2.01E-01 1.60E-01 1.22E-01 2.84E-01
121 singlet -71.974904 7.58 61148 163.538 1.40E-02 1.78E-01 -1.86E-01 9.58E-02 2.75E-01
122 singlet -71.974189 7.60 61306 163.119 4.21E-03 1.33E-01 -4.05E-02 -5.53E-02 1.50E-01
123 singlet -71.973583 7.62 61438 162.766 1.23E-02 -2.21E-01 1.27E-01 -3.26E-02 2.57E-01
124 singlet -71.973122 7.63 61540 162.498 1.89E-03 -3.11E-02 5.20E-02 -8.03E-02 1.00E-01
125 singlet -71.972688 7.64 61635 162.247 4.84E-03 -1.02E-01 8.18E-02 9.30E-02 1.60E-01
126 singlet -71.972534 7.65 61669 162.158 1.04E-02 -3.46E-02 -2.25E-02 -2.32E-01 2.36E-01
127 singlet -71.972027 7.66 61780 161.866 2.06E-02 2.39E-01 4.87E-02 2.24E-01 3.31E-01
128 singlet -71.971891 7.66 61810 161.788 1.27E-03 -5.36E-02 2.35E-03 6.27E-02 8.25E-02
129 singlet -71.971664 7.67 61860 161.658 1.67E-02 -2.82E-01 -4.78E-02 -8.36E-02 2.98E-01
130 singlet -71.971248 7.68 61951 161.419 8.73E-04 -7.79E-03 5.72E-02 -3.60E-02 6.81E-02
131 singlet -71.971120 7.68 61979 161.347 1.29E-02 -1.78E-02 2.57E-01 -4.64E-02 2.62E-01
132 singlet -71.971053 7.69 61994 161.308 5.73E-03 -2.61E-02 2.30E-04 -1.72E-01 1.74E-01
133 singlet -71.970624 7.70 62088 161.064 2.63E-02 2.19E-01 2.27E-02 -3.01E-01 3.73E-01
134 singlet -71.970326 7.71 62153 160.894 6.04E-04 -1.58E-02 7.87E-03 -5.37E-02 5.65E-02
135 singlet -71.969837 7.72 62261 160.617 3.96E-03 -1.87E-02 -4.80E-02 -1.35E-01 1.44E-01
136 singlet -71.969450 7.73 62346 160.398 5.78E-03 4.51E-02 -8.36E-02 -1.46E-01 1.74E-01
137 singlet -71.968825 7.75 62483 160.046 4.60E-02 4.42E-01 1.66E-01 -1.39E-01 4.92E-01
138 singlet -71.968321 7.76 62593 159.763 5.91E-03 1.73E-01 2.03E-02 2.29E-02 1.76E-01
139 singlet -71.968027 7.77 62658 159.599 9.23E-03 -1.55E-01 1.38E-01 7.20E-02 2.20E-01
140 singlet -71.967671 7.78 62736 159.400 4.00E-03 -8.50E-02 1.17E-01 9.46E-03 1.45E-01
141 singlet -71.967566 7.78 62759 159.341 7.36E-02 -4.89E-01 -3.81E-01 -3.19E-02 6.21E-01
142 singlet -71.967364 7.79 62803 159.229 4.21E-02 -3.26E-01 -3.17E-01 1.15E-01 4.70E-01
143 singlet -71.967237 7.79 62831 159.158 9.29E-03 1.48E-01 6.97E-02 -1.47E-01 2.20E-01
144 singlet -71.967010 7.80 62881 159.032 4.54E-03 -1.00E-01 -9.67E-02 6.61E-02 1.54E-01
145 singlet -71.965789 7.83 63149 158.357 4.44E-03 -8.64E-02 1.13E-01 -5.27E-02 1.52E-01
146 singlet -71.965589 7.83 63193 158.247 5.03E-02 4.64E-01 -3.59E-02 -2.13E-01 5.12E-01
147 singlet -71.965364 7.84 63242 158.124 1.02E-02 -9.48E-02 1.82E-02 2.10E-01 2.31E-01
148 singlet -71.965131 7.85 63294 157.996 1.15E-02 -9.06E-02 -8.49E-04 -2.27E-01 2.45E-01
149 singlet -71.964560 7.86 63419 157.683 1.49E-02 1.84E-02 -2.01E-01 -1.90E-01 2.78E-01
150 singlet -71.963699 7.89 63608 157.215 2.18E-02 3.06E-01 -1.48E-02 -1.38E-01 3.36E-01
151 singlet -71.963347 7.90 63685 157.025 8.90E-03 -1.23E-01 -5.32E-02 -1.66E-01 2.14E-01
152 singlet -71.962923 7.91 63778 156.795 4.39E-03 -1.37E-01 2.89E-02 -5.51E-02 1.50E-01
153 singlet -71.962773 7.91 63811 156.715 1.04E-02 -1.53E-01 1.73E-01 1.81E-02 2.32E-01
154 singlet -71.962392 7.92 63895 156.509 8.30E-03 3.16E-02 6.28E-03 -2.04E-01 2.06E-01
155 singlet -71.962296 7.92 63916 156.458 2.33E-02 -3.13E-01 9.28E-02 -1.15E-01 3.46E-01
156 singlet -71.961899 7.94 64003 156.245 7.39E-03 8.37E-02 9.10E-02 -1.50E-01 1.94E-01
157 singlet -71.961722 7.94 64042 156.150 1.34E-02 -2.25E-01 7.90E-02 1.09E-01 2.62E-01
158 singlet -71.960973 7.96 64206 155.750 1.52E-02 2.02E-02 2.57E-01 1.06E-01 2.79E-01
159 singlet -71.960611 7.97 64285 155.558 8.50E-03 -1.38E-03 -2.08E-01 -1.06E-02 2.08E-01
160 singlet -71.960418 7.98 64328 155.455 4.57E-02 3.47E-01 -3.23E-01 -9.39E-02 4.83E-01
161 singlet -71.960250 7.98 64365 155.366 5.91E-03 1.48E-01 7.62E-02 4.88E-02 1.73E-01
162 singlet -71.959958 7.99 64429 155.212 1.94E-02 -8.01E-02 2.43E-01 1.84E-01 3.15E-01
163 singlet -71.959600 8.00 64507 155.023 9.78E-02 -6.07E-01 3.58E-01 -3.31E-02 7.06E-01
164 singlet -71.958610 8.02 64725 154.502 3.91E-02 3.48E-01 1.02E-01 -2.58E-01 4.46E-01
165 singlet -71.957879 8.04 64885 154.120 8.63E-02 2.45E-01 -5.33E-01 -3.04E-01 6.61E-01
166 singlet -71.957645 8.05 64936 153.999 2.85E-03 1.17E-01 2.18E-02 1.25E-02 1.20E-01
167 singlet -71.957422 8.06 64985 153.882 1.09E-02 1.22E-01 -1.91E-01 -6.18E-02 2.35E-01
168 singlet -71.957380 8.06 64995 153.860 3.20E-02 -5.76E-02 -3.91E-01 -7.22E-02 4.02E-01
169 singlet -71.956807 8.07 65120 153.563 9.71E-02 1.14E-01 -5.90E-01 -3.59E-01 7.00E-01
170 singlet -71.956412 8.08 65207 153.359 8.51E-03 -1.17E-01 -1.57E-01 6.70E-02 2.07E-01
171 singlet -71.956274 8.09 65237 153.288 3.86E-02 4.08E-01 4.52E-02 -1.62E-01 4.41E-01
172 singlet -71.955948 8.10 65309 153.120 5.07E-02 2.03E-01 -2.54E-01 -3.86E-01 5.05E-01
173 singlet -71.955780 8.10 65346 153.034 7.87E-03 -5.70E-02 -1.72E-01 -8.19E-02 1.99E-01
174 singlet -71.955619 8.11 65381 152.951 5.82E-03 -9.45E-02 -7.01E-02 1.24E-01 1.71E-01
175 singlet -71.955100 8.12 65495 152.685 2.67E-03 2.03E-02 -1.05E-01 4.46E-02 1.15E-01
176 singlet -71.954568 8.13 65612 152.413 1.56E-02 2.48E-01 -1.76E-02 1.28E-01 2.80E-01
177 singlet -71.954193 8.14 65694 152.222 7.14E-03 6.62E-03 -1.83E-01 -4.37E-02 1.89E-01
178 singlet -71.953871 8.15 65765 152.059 4.70E-03 6.67E-02 -6.89E-02 1.19E-01 1.53E-01
179 singlet -71.953667 8.16 65809 151.955 5.88E-02 -3.00E-01 4.36E-01 1.16E-01 5.42E-01
180 singlet -71.953589 8.16 65827 151.916 3.90E-02 1.90E-01 -3.07E-01 -2.53E-01 4.41E-01
181 singlet -71.953138 8.17 65926 151.688 3.06E-02 3.16E-01 -2.13E-01 -8.34E-02 3.90E-01
182 singlet -71.952449 8.19 66077 151.340 7.31E-03 1.29E-02 1.89E-01 -1.70E-02 1.90E-01
183 singlet -71.952056 8.20 66163 151.143 4.35E-02 1.84E-01 -3.99E-01 1.51E-01 4.65E-01
184 singlet -71.951868 8.21 66204 151.049 2.08E-02 -2.13E-01 -8.24E-02 2.26E-01 3.22E-01
185 singlet -71.951513 8.22 66282 150.871 6.12E-04 -4.94E-02 5.55E-03 2.36E-02 5.51E-02
186 singlet -71.951392 8.22 66309 150.811 1.01E-02 -1.31E-01 -4.60E-02 1.76E-01 2.24E-01
187 singlet -71.950976 8.23 66400 150.604 1.08E-02 -1.18E-02 1.49E-01 1.76E-01 2.31E-01
188 singlet -71.950725 8.24 66455 150.479 1.22E-02 1.07E-01 2.20E-01 -2.17E-02 2.45E-01
189 singlet -71.950432 8.25 66520 150.333 6.62E-03 1.14E-02 -1.78E-01 2.95E-02 1.80E-01
190 singlet -71.950384 8.25 66530 150.309 3.92E-02 -4.68E-03 2.55E-01 3.59E-01 4.40E-01
191 singlet -71.949968 8.26 66621 150.103 3.28E-04 -1.72E-02 5.70E-03 -3.59E-02 4.02E-02
192 singlet -71.949896 8.26 66637 150.068 3.97E-03 7.44E-02 3.32E-02 1.14E-01 1.40E-01
193 singlet -71.949794 8.26 66660 150.018 5.68E-02 3.03E-01 -4.34E-01 1.08E-02 5.29E-01
194 singlet -71.949625 8.27 66697 149.934 3.08E-03 -6.21E-02 -9.13E-02 -5.49E-02 1.23E-01
195 singlet -71.949286 8.28 66771 149.767 1.91E-02 3.07E-02 -2.83E-01 -1.14E-01 3.06E-01
196 singlet -71.948756 8.29 66887 149.507 1.52E-03 3.13E-03 7.79E-02 -3.73E-02 8.65E-02
197 singlet -71.948451 8.30 66954 149.357 1.38E-02 -9.13E-02 2.23E-01 9.84E-02 2.60E-01
198 singlet -71.948344 8.30 66978 149.305 1.89E-02 -2.35E-01 1.78E-01 7.65E-02 3.04E-01
199 singlet -71.947664 8.32 67127 148.973 6.68E-03 -1.50E-01 3.72E-02 -9.31E-02 1.81E-01
200 singlet -71.947261 8.33 67216 148.777 8.04E-03 3.46E-02 1.70E-01 -9.62E-02 1.98E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.67Osc. strength : 1.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3088 101a -2.4600 17.64
97a -7.3088 102a -2.2179 3.49
97a -7.3088 104a -1.7849 7.85
97a -7.3088 105a -1.7112 3.27
98a -7.2807 101a -2.4600 17
98a -7.2807 102a -2.2179 5.45
98a -7.2807 104a -1.7849 7.78
98a -7.2807 105a -1.7112 6.37
99a -7.2614 101a -2.4600 17.19
99a -7.2614 104a -1.7849 4.44

2 singlet∆E (eV): 3.69Osc. strength : 3.01E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2807 101a -2.4600 23.98
98a -7.2807 103a -2.1678 2.04
98a -7.2807 104a -1.7849 2.64
98a -7.2807 105a -1.7112 6.35
99a -7.2614 101a -2.4600 30.1
99a -7.2614 102a -2.2179 4.22
99a -7.2614 103a -2.1678 5.96
99a -7.2614 104a -1.7849 1.4
99a -7.2614 105a -1.7112 20.57

3 singlet∆E (eV): 3.95Osc. strength : 8.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 101a -2.4600 7.18
95a -8.1052 102a -2.2179 38.81
95a -8.1052 103a -2.1678 49.72

4 singlet∆E (eV): 3.99Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 1.45
97a -7.3088 101a -2.4600 8.8
100a -7.1927 101a -2.4600 80.35
100a -7.1927 103a -2.1678 2.17
100a -7.1927 104a -1.7849 1.72

5 singlet∆E (eV): 4.05Osc. strength : 1.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 1.56
97a -7.3088 101a -2.4600 41.52
97a -7.3088 102a -2.2179 3.44
98a -7.2807 101a -2.4600 23.7
98a -7.2807 102a -2.2179 2
98a -7.2807 104a -1.7849 2.14
99a -7.2614 101a -2.4600 14.77
99a -7.2614 102a -2.2179 1.05
99a -7.2614 104a -1.7849 1.51
100a -7.1927 101a -2.4600 3.14

6 singlet∆E (eV): 4.14Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 101a -2.4600 10.98
96a -7.5323 104a -1.7849 1.14
97a -7.3088 101a -2.4600 1.64
97a -7.3088 104a -1.7849 6.83
98a -7.2807 104a -1.7849 4.08
100a -7.1927 102a -2.2179 45.31
100a -7.1927 103a -2.1678 20.16
100a -7.1927 105a -1.7112 2.07

7 singlet∆E (eV): 4.18Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 101a -2.4600 6.7
97a -7.3088 101a -2.4600 5.95
97a -7.3088 102a -2.2179 1.66
97a -7.3088 104a -1.7849 6.94
97a -7.3088 105a -1.7112 1.67
98a -7.2807 101a -2.4600 3.3
98a -7.2807 102a -2.2179 3.91
98a -7.2807 103a -2.1678 1.32
98a -7.2807 104a -1.7849 20.72
99a -7.2614 102a -2.2179 14.08

8 singlet∆E (eV): 4.19Osc. strength : 5.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3088 101a -2.4600 3.74
97a -7.3088 102a -2.2179 1.99
97a -7.3088 104a -1.7849 4.47
98a -7.2807 102a -2.2179 9.21
98a -7.2807 103a -2.1678 7.76
98a -7.2807 105a -1.7112 16.02
99a -7.2614 101a -2.4600 6.68
99a -7.2614 102a -2.2179 3.86
99a -7.2614 103a -2.1678 5.63
99a -7.2614 104a -1.7849 17.96

9 singlet∆E (eV): 4.26Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 101a -2.4600 9.32
96a -7.5323 103a -2.1678 1.36
97a -7.3088 102a -2.2179 28.6
97a -7.3088 103a -2.1678 18.03
97a -7.3088 104a -1.7849 2.56
98a -7.2807 101a -2.4600 4.86
98a -7.2807 102a -2.2179 9.52
98a -7.2807 103a -2.1678 7.42
99a -7.2614 102a -2.2179 3.17
99a -7.2614 103a -2.1678 1.91

10 singlet∆E (eV): 4.41Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 101a -2.4600 59.16
97a -7.3088 101a -2.4600 3.16
97a -7.3088 102a -2.2179 8.46
97a -7.3088 103a -2.1678 1.57
98a -7.2807 102a -2.2179 3.93
99a -7.2614 102a -2.2179 3.6
100a -7.1927 102a -2.2179 9.96
100a -7.1927 103a -2.1678 4.53

11 singlet∆E (eV): 4.44Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 1.25
96a -7.5323 103a -2.1678 4.56
98a -7.2807 103a -2.1678 3.01
99a -7.2614 103a -2.1678 3.28
100a -7.1927 101a -2.4600 3.09
100a -7.1927 102a -2.2179 27.86
100a -7.1927 103a -2.1678 51.88

12 singlet∆E (eV): 4.47Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2807 101a -2.4600 12.19
98a -7.2807 102a -2.2179 11.09
98a -7.2807 103a -2.1678 5.94
98a -7.2807 104a -1.7849 1.1
98a -7.2807 105a -1.7112 1.97
99a -7.2614 101a -2.4600 22.06
99a -7.2614 102a -2.2179 25.57
99a -7.2614 103a -2.1678 11.88
99a -7.2614 104a -1.7849 1.25
99a -7.2614 105a -1.7112 5.37

13 singlet∆E (eV): 4.50Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 8.18
96a -7.5323 103a -2.1678 2.62
97a -7.3088 101a -2.4600 12.96
97a -7.3088 102a -2.2179 17.17
97a -7.3088 103a -2.1678 7.36
97a -7.3088 104a -1.7849 1.03
98a -7.2807 101a -2.4600 5.8
98a -7.2807 102a -2.2179 20.1
98a -7.2807 103a -2.1678 3.31
98a -7.2807 104a -1.7849 2.39

14 singlet∆E (eV): 4.52Osc. strength : 7.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 46.62
96a -7.5323 103a -2.1678 20.72
97a -7.3088 102a -2.2179 3.25
98a -7.2807 101a -2.4600 5.54
98a -7.2807 102a -2.2179 3.04
98a -7.2807 103a -2.1678 1.31
99a -7.2614 101a -2.4600 2.28
99a -7.2614 102a -2.2179 1.3
100a -7.1927 101a -2.4600 1.54
100a -7.1927 102a -2.2179 2.23

15 singlet∆E (eV): 4.60Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2807 102a -2.2179 8.79
98a -7.2807 103a -2.1678 7.55
99a -7.2614 102a -2.2179 32.79
99a -7.2614 103a -2.1678 47.93

16 singlet∆E (eV): 4.65Osc. strength : 2.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 2.63
96a -7.5323 103a -2.1678 5.15
97a -7.3088 102a -2.2179 6.06
97a -7.3088 103a -2.1678 7.67
98a -7.2807 102a -2.2179 14.81
98a -7.2807 103a -2.1678 42.43
99a -7.2614 102a -2.2179 1.56
99a -7.2614 103a -2.1678 7.1
100a -7.1927 102a -2.2179 1.84
100a -7.1927 103a -2.1678 2.34

17 singlet∆E (eV): 4.68Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 1.67
96a -7.5323 103a -2.1678 2.03
97a -7.3088 102a -2.2179 17.24
97a -7.3088 103a -2.1678 54.02
98a -7.2807 102a -2.2179 3.96
98a -7.2807 103a -2.1678 14.64
99a -7.2614 103a -2.1678 2.82

18 singlet∆E (eV): 4.77Osc. strength : 1.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 1.38
96a -7.5323 103a -2.1678 3.22
96a -7.5323 104a -1.7849 2.33
97a -7.3088 104a -1.7849 14.87
100a -7.1927 104a -1.7849 73.73

19 singlet∆E (eV): 4.84Osc. strength : 6.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 7.48
97a -7.3088 104a -1.7849 32.84
97a -7.3088 105a -1.7112 2.04
98a -7.2807 104a -1.7849 15.02
99a -7.2614 104a -1.7849 12.78
100a -7.1927 104a -1.7849 7.73
100a -7.1927 105a -1.7112 14.67

20 singlet∆E (eV): 4.86Osc. strength : 4.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 18.37
96a -7.5323 103a -2.1678 42.03
97a -7.3088 103a -2.1678 1.35
97a -7.3088 105a -1.7112 3.35
100a -7.1927 105a -1.7112 26.03

21 singlet∆E (eV): 4.94Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 3.46
96a -7.5323 103a -2.1678 9.16
96a -7.5323 104a -1.7849 3.11
96a -7.5323 105a -1.7112 1.58
97a -7.3088 102a -2.2179 1
97a -7.3088 103a -2.1678 1.83
97a -7.3088 104a -1.7849 2.84
97a -7.3088 105a -1.7112 27.04
98a -7.2807 104a -1.7849 4.86
98a -7.2807 105a -1.7112 18.1

22 singlet∆E (eV): 5.04Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 104a -1.7849 1.19
98a -7.2807 104a -1.7849 22.8
98a -7.2807 105a -1.7112 3.94
99a -7.2614 104a -1.7849 50.84
99a -7.2614 105a -1.7112 17.65
100a -7.1927 105a -1.7112 1.41

23 singlet∆E (eV): 5.05Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 102a -2.2179 1.43
96a -7.5323 103a -2.1678 1.84
96a -7.5323 104a -1.7849 19.17
97a -7.3088 105a -1.7112 18.4
98a -7.2807 104a -1.7849 5.17
98a -7.2807 105a -1.7112 13.4
99a -7.2614 105a -1.7112 3.24
100a -7.1927 104a -1.7849 1.29
100a -7.1927 105a -1.7112 28.87

24 singlet∆E (eV): 5.10Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3088 104a -1.7849 10.11
97a -7.3088 105a -1.7112 37.89
98a -7.2807 104a -1.7849 6.05
98a -7.2807 105a -1.7112 29.59
99a -7.2614 104a -1.7849 1.64
99a -7.2614 105a -1.7112 11.17

25 singlet∆E (eV): 5.13Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 101a -2.4600 85.36
95a -8.1052 103a -2.1678 8.48
96a -7.5323 104a -1.7849 4.17

26 singlet∆E (eV): 5.20Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7091 101a -2.4600 1.96
95a -8.1052 101a -2.4600 2.54
96a -7.5323 101a -2.4600 3.81
96a -7.5323 103a -2.1678 1.76
96a -7.5323 104a -1.7849 53.81
96a -7.5323 105a -1.7112 13.06
97a -7.3088 102a -2.2179 1.44
97a -7.3088 104a -1.7849 2.4
97a -7.3088 105a -1.7112 1.58
100a -7.1927 103a -2.1678 1.36

27 singlet∆E (eV): 5.24Osc. strength : 2.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7091 101a -2.4600 2.62
96a -7.5323 101a -2.4600 1.93
96a -7.5323 104a -1.7849 7.4
96a -7.5323 105a -1.7112 75.58
100a -7.1927 105a -1.7112 1.66

28 singlet∆E (eV): 5.37Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 101a -2.4600 2.27
95a -8.1052 102a -2.2179 58.65
95a -8.1052 103a -2.1678 38.23

29 singlet∆E (eV): 5.48Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 1.93
90a -9.5759 103a -2.1678 1.12
91a -9.4805 101a -2.4600 2.6
94a -8.7091 101a -2.4600 79.2
96a -7.5323 105a -1.7112 3.6

30 singlet∆E (eV): 5.56Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 13.25
90a -9.5759 102a -2.2179 4.69
90a -9.5759 104a -1.7849 4.93
91a -9.4805 102a -2.2179 6.2
91a -9.4805 103a -2.1678 4.21
92a -8.9921 101a -2.4600 1.5
93a -8.8592 101a -2.4600 55.52
93a -8.8592 102a -2.2179 2.32

31 singlet∆E (eV): 5.57Osc. strength : 7.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 4.06
90a -9.5759 102a -2.2179 1.03
90a -9.5759 103a -2.1678 2.11
90a -9.5759 104a -1.7849 1.1
91a -9.4805 101a -2.4600 22.08
91a -9.4805 102a -2.2179 13.65
91a -9.4805 103a -2.1678 19.65
91a -9.4805 104a -1.7849 4.33
91a -9.4805 105a -1.7112 5.32
92a -8.9921 101a -2.4600 2.5

32 singlet∆E (eV): 5.61Osc. strength : 9.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 9.48
90a -9.5759 102a -2.2179 12.9
90a -9.5759 103a -2.1678 5.23
90a -9.5759 104a -1.7849 4.11
91a -9.4805 101a -2.4600 12.79
91a -9.4805 104a -1.7849 3.42
92a -8.9921 101a -2.4600 11.23
93a -8.8592 101a -2.4600 21.88
94a -8.7091 101a -2.4600 2.55
94a -8.7091 102a -2.2179 5.96

33 singlet∆E (eV): 5.75Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 5.95
90a -9.5759 102a -2.2179 2.81
90a -9.5759 103a -2.1678 1.22
90a -9.5759 104a -1.7849 3.13
91a -9.4805 102a -2.2179 2.85
91a -9.4805 103a -2.1678 1.82
92a -8.9921 101a -2.4600 49.69
93a -8.8592 101a -2.4600 6.06
93a -8.8592 102a -2.2179 1.48
94a -8.7091 102a -2.2179 13.25

34 singlet∆E (eV): 5.77Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 101a -2.4600 27.05
93a -8.8592 104a -1.7849 1.96
94a -8.7091 102a -2.2179 49.71
94a -8.7091 103a -2.1678 9.81
94a -8.7091 105a -1.7112 1.12

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 101a -2.4600 2.12
92a -8.9921 102a -2.2179 1.56
92a -8.9921 103a -2.1678 2.81
93a -8.8592 102a -2.2179 23.79
93a -8.8592 103a -2.1678 3.84
94a -8.7091 102a -2.2179 10.84
94a -8.7091 103a -2.1678 43.18

36 singlet∆E (eV): 5.85Osc. strength : 7.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 104a -1.7849 84.53
95a -8.1052 105a -1.7112 13.53

37 singlet∆E (eV): 5.86Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 1.15
93a -8.8592 102a -2.2179 50.98
93a -8.8592 103a -2.1678 13.47
93a -8.8592 105a -1.7112 1.69
94a -8.7091 102a -2.2179 5.73
94a -8.7091 103a -2.1678 14.42
94a -8.7091 104a -1.7849 4.5

38 singlet∆E (eV): 5.91Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 103a -2.1678 1.47
94a -8.7091 103a -2.1678 1.18
96a -7.5323 107a -0.2120 3.85
97a -7.3088 106a -0.4779 1.89
97a -7.3088 107a -0.2120 2.86
97a -7.3088 108a -0.0166 1.81
100a -7.1927 106a -0.4779 74.17
100a -7.1927 107a -0.2120 4.24

39 singlet∆E (eV): 5.92Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 102a -2.2179 8.22
92a -8.9921 103a -2.1678 3.81
93a -8.8592 102a -2.2179 3.05
93a -8.8592 103a -2.1678 42.56
94a -8.7091 102a -2.2179 4.06
94a -8.7091 103a -2.1678 14.51
94a -8.7091 104a -1.7849 2
95a -8.1052 105a -1.7112 6.18
99a -7.2614 106a -0.4779 1.18
100a -7.1927 106a -0.4779 2.26

40 singlet∆E (eV): 5.92Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 103a -2.1678 4.67
95a -8.1052 104a -1.7849 12.86
95a -8.1052 105a -1.7112 78.45

41 singlet∆E (eV): 5.95Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3088 106a -0.4779 4
98a -7.2807 107a -0.2120 14.04
98a -7.2807 108a -0.0166 5.78
99a -7.2614 106a -0.4779 51.86
99a -7.2614 107a -0.2120 8.6
99a -7.2614 109a 0.1151 5.77

42 singlet∆E (eV): 5.95Osc. strength : 9.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3088 106a -0.4779 9.89
97a -7.3088 107a -0.2120 2.65
97a -7.3088 108a -0.0166 2.93
98a -7.2807 106a -0.4779 48.2
98a -7.2807 108a -0.0166 2.48
98a -7.2807 109a 0.1151 3.28
99a -7.2614 107a -0.2120 13.94
99a -7.2614 108a -0.0166 5.35
100a -7.1927 107a -0.2120 1.57

43 singlet∆E (eV): 5.98Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 2.35
91a -9.4805 101a -2.4600 1.91
92a -8.9921 102a -2.2179 60.01
92a -8.9921 103a -2.1678 19.6
93a -8.8592 103a -2.1678 7.75
94a -8.7091 104a -1.7849 3.12

44 singlet∆E (eV): 6.00Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 106a -0.4779 6.55
96a -7.5323 109a 0.1151 1.96
97a -7.3088 106a -0.4779 42.54
97a -7.3088 107a -0.2120 1.28
97a -7.3088 108a -0.0166 2.02
98a -7.2807 106a -0.4779 11.36
99a -7.2614 106a -0.4779 4.62
99a -7.2614 107a -0.2120 1.53
100a -7.1927 106a -0.4779 1.24
100a -7.1927 107a -0.2120 16.02

45 singlet∆E (eV): 6.05Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 102a -2.2179 13.01
92a -8.9921 103a -2.1678 57.64
93a -8.8592 102a -2.2179 6.45
93a -8.8592 103a -2.1678 13.45
94a -8.7091 104a -1.7849 1.07
96a -7.5323 106a -0.4779 1.18
100a -7.1927 107a -0.2120 1.63

46 singlet∆E (eV): 6.13Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 8.23
90a -9.5759 102a -2.2179 4.35
90a -9.5759 103a -2.1678 1.33
90a -9.5759 105a -1.7112 1.9
91a -9.4805 101a -2.4600 47.94
91a -9.4805 102a -2.2179 12.62
91a -9.4805 103a -2.1678 4.21
91a -9.4805 104a -1.7849 2.97
91a -9.4805 105a -1.7112 8.7
93a -8.8592 104a -1.7849 1.31

47 singlet∆E (eV): 6.14Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 103a -2.1678 1.73
96a -7.5323 106a -0.4779 30.49
96a -7.5323 107a -0.2120 2.42
97a -7.3088 106a -0.4779 11.71
97a -7.3088 109a 0.1151 3.31
98a -7.2807 106a -0.4779 3.61
98a -7.2807 107a -0.2120 3.75
99a -7.2614 106a -0.4779 1.83
99a -7.2614 107a -0.2120 2.08
100a -7.1927 106a -0.4779 5.16

48 singlet∆E (eV): 6.20Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 40.91
90a -9.5759 102a -2.2179 6.57
90a -9.5759 103a -2.1678 11.02
90a -9.5759 104a -1.7849 9.16
90a -9.5759 105a -1.7112 2.72
91a -9.4805 101a -2.4600 3.66
91a -9.4805 102a -2.2179 2.14
91a -9.4805 103a -2.1678 1.75
91a -9.4805 104a -1.7849 3.1
92a -8.9921 104a -1.7849 5.44

49 singlet∆E (eV): 6.27Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 7.56
90a -9.5759 102a -2.2179 2.14
92a -8.9921 101a -2.4600 1.27
92a -8.9921 102a -2.2179 1.45
92a -8.9921 103a -2.1678 1.72
93a -8.8592 104a -1.7849 1.22
93a -8.8592 105a -1.7112 1.96
94a -8.7091 104a -1.7849 40.65
94a -8.7091 105a -1.7112 29.37
97a -7.3088 106a -0.4779 1.24

50 singlet∆E (eV): 6.31Osc. strength : 1.99E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 101a -2.4600 1.03
91a -9.4805 101a -2.4600 2.17
92a -8.9921 102a -2.2179 1.09
92a -8.9921 105a -1.7112 1.19
93a -8.8592 103a -2.1678 1.65
93a -8.8592 104a -1.7849 4.87
94a -8.7091 104a -1.7849 29.5
94a -8.7091 105a -1.7112 44.59

51 singlet∆E (eV): 6.35Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 106a -0.4779 8.52
97a -7.3088 107a -0.2120 13.98
97a -7.3088 108a -0.0166 1.14
97a -7.3088 109a 0.1151 1.59
98a -7.2807 107a -0.2120 3.25
99a -7.2614 107a -0.2120 1.94
100a -7.1927 106a -0.4779 7.97
100a -7.1927 107a -0.2120 43.01
100a -7.1927 108a -0.0166 4.42
100a -7.1927 110a 0.2163 1.2

52 singlet∆E (eV): 6.38Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 103a -2.1678 2.78
93a -8.8592 104a -1.7849 81.26
94a -8.7091 105a -1.7112 9.55

53 singlet∆E (eV): 6.43Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 2.95
90a -9.5759 104a -1.7849 3.7
91a -9.4805 102a -2.2179 3.97
91a -9.4805 103a -2.1678 1.03
91a -9.4805 105a -1.7112 2.81
92a -8.9921 104a -1.7849 13.11
93a -8.8592 105a -1.7112 7.42
98a -7.2807 106a -0.4779 7.42
98a -7.2807 107a -0.2120 4.6
98a -7.2807 108a -0.0166 1.95

54 singlet∆E (eV): 6.44Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 101a -2.4600 1.72
90a -9.5759 102a -2.2179 10.06
90a -9.5759 104a -1.7849 7.73
91a -9.4805 102a -2.2179 7.36
91a -9.4805 105a -1.7112 3.46
92a -8.9921 104a -1.7849 28.22
98a -7.2807 106a -0.4779 8.08
98a -7.2807 107a -0.2120 3.52
99a -7.2614 106a -0.4779 7.81
99a -7.2614 107a -0.2120 11.29

55 singlet∆E (eV): 6.46Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 105a -1.7112 1.27
93a -8.8592 105a -1.7112 14.17
96a -7.5323 107a -0.2120 1.22
96a -7.5323 108a -0.0166 1.28
97a -7.3088 106a -0.4779 6.64
97a -7.3088 107a -0.2120 3.89
97a -7.3088 108a -0.0166 13.9
97a -7.3088 109a 0.1151 1.03
97a -7.3088 110a 0.2163 1.66
97a -7.3088 112a 0.4382 1.14

56 singlet∆E (eV): 6.47Osc. strength : 9.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 2.78
91a -9.4805 101a -2.4600 1.18
91a -9.4805 103a -2.1678 3.97
91a -9.4805 104a -1.7849 1.02
91a -9.4805 105a -1.7112 1.47
92a -8.9921 105a -1.7112 2.34
93a -8.8592 105a -1.7112 31.37
96a -7.5323 107a -0.2120 3.62
96a -7.5323 108a -0.0166 1.74
97a -7.3088 107a -0.2120 5.87

57 singlet∆E (eV): 6.48Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 106a -0.4779 4.87
96a -7.5323 107a -0.2120 4.12
96a -7.5323 108a -0.0166 2.23
97a -7.3088 106a -0.4779 7.46
97a -7.3088 107a -0.2120 16.73
97a -7.3088 108a -0.0166 3.67
97a -7.3088 110a 0.2163 1.82
97a -7.3088 112a 0.4382 2.15
98a -7.2807 107a -0.2120 2.96
99a -7.2614 107a -0.2120 2.37

58 singlet∆E (eV): 6.49Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 103a -2.1678 1.2
90a -9.5759 104a -1.7849 1.57
91a -9.4805 102a -2.2179 9.92
91a -9.4805 104a -1.7849 2.34
91a -9.4805 105a -1.7112 9.12
93a -8.8592 105a -1.7112 18.01
97a -7.3088 106a -0.4779 3.67
97a -7.3088 107a -0.2120 3.04
98a -7.2807 106a -0.4779 8.36
98a -7.2807 107a -0.2120 3.33

59 singlet∆E (eV): 6.50Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 15.27
90a -9.5759 105a -1.7112 4.75
91a -9.4805 102a -2.2179 7.02
91a -9.4805 103a -2.1678 2.75
91a -9.4805 104a -1.7849 14.52
91a -9.4805 105a -1.7112 22.07
92a -8.9921 104a -1.7849 2.63
92a -8.9921 105a -1.7112 1.7
97a -7.3088 106a -0.4779 2.34
97a -7.3088 107a -0.2120 5.94

60 singlet∆E (eV): 6.52Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 105a -1.7112 2.16
96a -7.5323 106a -0.4779 32.77
96a -7.5323 107a -0.2120 2.29
96a -7.5323 109a 0.1151 2.02
96a -7.5323 110a 0.2163 1.33
97a -7.3088 107a -0.2120 1
98a -7.2807 107a -0.2120 8.34
98a -7.2807 108a -0.0166 1.13
99a -7.2614 107a -0.2120 2.23
100a -7.1927 106a -0.4779 1.1

61 singlet∆E (eV): 6.57Osc. strength : 7.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 4.29
90a -9.5759 103a -2.1678 1.48
90a -9.5759 104a -1.7849 16.27
90a -9.5759 105a -1.7112 2.09
91a -9.4805 102a -2.2179 1.72
91a -9.4805 104a -1.7849 3.38
91a -9.4805 105a -1.7112 1.45
92a -8.9921 104a -1.7849 16.77
93a -8.8592 104a -1.7849 1.32
97a -7.3088 107a -0.2120 13.47

62 singlet∆E (eV): 6.58Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 103a -2.1678 14.4
90a -9.5759 104a -1.7849 15.42
90a -9.5759 105a -1.7112 1.45
91a -9.4805 103a -2.1678 4.84
91a -9.4805 104a -1.7849 2.44
91a -9.4805 105a -1.7112 2.25
92a -8.9921 104a -1.7849 13.61
92a -8.9921 105a -1.7112 1.3
97a -7.3088 107a -0.2120 11.15
97a -7.3088 108a -0.0166 5.35

63 singlet∆E (eV): 6.61Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 2.8
90a -9.5759 103a -2.1678 15.93
91a -9.4805 102a -2.2179 8.44
91a -9.4805 103a -2.1678 14.6
92a -8.9921 104a -1.7849 8.99
92a -8.9921 105a -1.7112 11.02
93a -8.8592 105a -1.7112 5.59
94a -8.7091 104a -1.7849 1.17
96a -7.5323 106a -0.4779 2.34
96a -7.5323 107a -0.2120 2.49

64 singlet∆E (eV): 6.63Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 105a -1.7112 8.87
93a -8.8592 105a -1.7112 3.08
98a -7.2807 107a -0.2120 7.73
98a -7.2807 108a -0.0166 11.44
98a -7.2807 109a 0.1151 4.41
98a -7.2807 111a 0.3962 3
99a -7.2614 107a -0.2120 8.75
99a -7.2614 108a -0.0166 17.55
99a -7.2614 109a 0.1151 15.47
99a -7.2614 111a 0.3962 8.59

65 singlet∆E (eV): 6.63Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.4805 102a -2.2179 2.58
91a -9.4805 103a -2.1678 4.85
92a -8.9921 105a -1.7112 11.6
93a -8.8592 105a -1.7112 2.14
96a -7.5323 106a -0.4779 2.11
96a -7.5323 107a -0.2120 8.31
97a -7.3088 108a -0.0166 22.19
97a -7.3088 109a 0.1151 3.37
98a -7.2807 109a 0.1151 1.06
99a -7.2614 108a -0.0166 5.15

66 singlet∆E (eV): 6.65Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 6.78
90a -9.5759 103a -2.1678 8.83
90a -9.5759 104a -1.7849 1.28
91a -9.4805 102a -2.2179 1.35
91a -9.4805 103a -2.1678 2.36
91a -9.4805 104a -1.7849 1.35
92a -8.9921 104a -1.7849 2.4
92a -8.9921 105a -1.7112 51.09
97a -7.3088 107a -0.2120 1.41
97a -7.3088 108a -0.0166 4.1

67 singlet∆E (eV): 6.66Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 106a -0.4779 3.55
96a -7.5323 107a -0.2120 12.44
96a -7.5323 111a 0.3962 1.5
97a -7.3088 107a -0.2120 1.16
97a -7.3088 108a -0.0166 1.85
97a -7.3088 109a 0.1151 9.28
98a -7.2807 108a -0.0166 1.39
98a -7.2807 109a 0.1151 4.87
98a -7.2807 110a 0.2163 1.25
98a -7.2807 111a 0.3962 1.25

68 singlet∆E (eV): 6.69Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 4.53
90a -9.5759 103a -2.1678 8.4
91a -9.4805 102a -2.2179 9.15
91a -9.4805 103a -2.1678 15.73
91a -9.4805 105a -1.7112 1.16
92a -8.9921 105a -1.7112 1.93
96a -7.5323 107a -0.2120 4.6
96a -7.5323 109a 0.1151 2.17
97a -7.3088 109a 0.1151 5.22
98a -7.2807 108a -0.0166 1.78

69 singlet∆E (eV): 6.70Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 3.69
90a -9.5759 103a -2.1678 8
91a -9.4805 102a -2.2179 4.6
91a -9.4805 103a -2.1678 9.06
91a -9.4805 105a -1.7112 1.21
96a -7.5323 107a -0.2120 24.49
96a -7.5323 108a -0.0166 3.28
97a -7.3088 107a -0.2120 1.01
99a -7.2614 110a 0.2163 2.4
100a -7.1927 110a 0.2163 21.43

70 singlet∆E (eV): 6.71Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 103a -2.1678 1.07
98a -7.2807 108a -0.0166 1.73
98a -7.2807 110a 0.2163 4.54
98a -7.2807 111a 0.3962 1.91
98a -7.2807 115a 0.7227 12.34
98a -7.2807 116a 0.7451 7.33
99a -7.2614 108a -0.0166 3.89
99a -7.2614 110a 0.2163 8.66
99a -7.2614 111a 0.3962 4.27
99a -7.2614 114a 0.5948 1.09

71 singlet∆E (eV): 6.72Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 102a -2.2179 3.1
90a -9.5759 103a -2.1678 6.46
91a -9.4805 102a -2.2179 1.48
91a -9.4805 103a -2.1678 2.52
96a -7.5323 107a -0.2120 11.24
96a -7.5323 108a -0.0166 3.88
96a -7.5323 109a 0.1151 5.43
97a -7.3088 108a -0.0166 4.99
97a -7.3088 109a 0.1151 8.55
97a -7.3088 110a 0.2163 1.56

72 singlet∆E (eV): 6.74Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 107a -0.2120 1.18
97a -7.3088 107a -0.2120 1.81
97a -7.3088 109a 0.1151 2.86
97a -7.3088 111a 0.3962 2.14
97a -7.3088 113a 0.5523 2.8
97a -7.3088 114a 0.5948 4.75
97a -7.3088 115a 0.7227 10.42
97a -7.3088 116a 0.7451 12.5
98a -7.2807 107a -0.2120 1.61
98a -7.2807 109a 0.1151 1.37

73 singlet∆E (eV): 6.79Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 107a -0.2120 3.47
96a -7.5323 108a -0.0166 7.2
96a -7.5323 109a 0.1151 7.8
96a -7.5323 111a 0.3962 1.21
96a -7.5323 112a 0.4382 1.28
96a -7.5323 114a 0.5948 1.09
96a -7.5323 116a 0.7451 2.9
97a -7.3088 107a -0.2120 1.49
97a -7.3088 109a 0.1151 4.85
97a -7.3088 110a 0.2163 2.18

74 singlet∆E (eV): 6.81Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 108a -0.0166 1.71
96a -7.5323 110a 0.2163 1.16
97a -7.3088 110a 0.2163 1.5
98a -7.2807 108a -0.0166 8.69
98a -7.2807 109a 0.1151 8.82
98a -7.2807 110a 0.2163 3.04
99a -7.2614 107a -0.2120 2
99a -7.2614 108a -0.0166 27.35
99a -7.2614 109a 0.1151 28.56
99a -7.2614 112a 0.4382 1.37

75 singlet∆E (eV): 6.82Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 108a -0.0166 3.76
96a -7.5323 110a 0.2163 6.96
96a -7.5323 115a 0.7227 1.16
96a -7.5323 116a 0.7451 2.1
97a -7.3088 108a -0.0166 2.43
97a -7.3088 109a 0.1151 6.49
97a -7.3088 110a 0.2163 11.95
98a -7.2807 108a -0.0166 7.6
98a -7.2807 109a 0.1151 2.97
98a -7.2807 110a 0.2163 4.5

76 singlet∆E (eV): 6.84Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 107a -0.2120 1.4
96a -7.5323 108a -0.0166 1.12
97a -7.3088 108a -0.0166 4.71
97a -7.3088 109a 0.1151 20.81
97a -7.3088 112a 0.4382 1.8
97a -7.3088 113a 0.5523 2.79
97a -7.3088 115a 0.7227 2.99
97a -7.3088 116a 0.7451 4.14
98a -7.2807 109a 0.1151 22.28
98a -7.2807 111a 0.3962 2.6

77 singlet∆E (eV): 6.87Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 108a -0.0166 5.84
96a -7.5323 109a 0.1151 2.24
97a -7.3088 110a 0.2163 1.89
98a -7.2807 110a 0.2163 1.05
98a -7.2807 111a 0.3962 2.68
98a -7.2807 113a 0.5523 1.57
98a -7.2807 114a 0.5948 1.3
98a -7.2807 115a 0.7227 3.36
99a -7.2614 108a -0.0166 1.39
99a -7.2614 110a 0.2163 40.37

78 singlet∆E (eV): 6.90Osc. strength : 7.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 103a -2.1678 1.15
96a -7.5323 115a 0.7227 3.73
96a -7.5323 116a 0.7451 2.9
97a -7.3088 110a 0.2163 1.21
98a -7.2807 108a -0.0166 3.14
98a -7.2807 110a 0.2163 31.41
99a -7.2614 110a 0.2163 1.61
99a -7.2614 111a 0.3962 1.82
99a -7.2614 115a 0.7227 2.01
100a -7.1927 110a 0.2163 13.21

79 singlet∆E (eV): 6.90Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 108a -0.0166 31.56
96a -7.5323 109a 0.1151 2.07
96a -7.5323 113a 0.5523 1.66
96a -7.5323 115a 0.7227 2.31
97a -7.3088 110a 0.2163 13.74
97a -7.3088 112a 0.4382 1.06
98a -7.2807 109a 0.1151 2.57
98a -7.2807 110a 0.2163 3.78
98a -7.2807 116a 0.7451 2.72
99a -7.2614 109a 0.1151 2.22

80 singlet∆E (eV): 6.91Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 109a 0.1151 10.1
96a -7.5323 115a 0.7227 5.12
97a -7.3088 108a -0.0166 1.89
97a -7.3088 109a 0.1151 1.66
97a -7.3088 110a 0.2163 15.24
97a -7.3088 112a 0.4382 1.3
97a -7.3088 115a 0.7227 2.93
97a -7.3088 116a 0.7451 1.34
97a -7.3088 117a 0.8179 1.24
98a -7.2807 108a -0.0166 5.24

81 singlet∆E (eV): 6.93Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 108a -0.0166 3.22
96a -7.5323 109a 0.1151 12.17
96a -7.5323 116a 0.7451 3.25
97a -7.3088 108a -0.0166 5.01
97a -7.3088 110a 0.2163 17.72
97a -7.3088 111a 0.3962 2.3
97a -7.3088 112a 0.4382 2.45
97a -7.3088 115a 0.7227 1.06
97a -7.3088 116a 0.7451 1.94
98a -7.2807 109a 0.1151 1.77

82 singlet∆E (eV): 6.98Osc. strength : 6.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 106a -0.4779 53.04
95a -8.1052 107a -0.2120 13.1
95a -8.1052 109a 0.1151 12.88
95a -8.1052 112a 0.4382 4.62
100a -7.1927 112a 0.4382 7.26

83 singlet∆E (eV): 6.99Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 106a -0.4779 5.96
95a -8.1052 107a -0.2120 1.06
95a -8.1052 109a 0.1151 1.37
96a -7.5323 108a -0.0166 2.19
96a -7.5323 109a 0.1151 2.1
96a -7.5323 112a 0.4382 1.96
97a -7.3088 109a 0.1151 1.34
97a -7.3088 111a 0.3962 2.35
97a -7.3088 112a 0.4382 7.33
97a -7.3088 116a 0.7451 1.3

84 singlet∆E (eV): 7.01Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 104a -1.7849 15.35
90a -9.5759 105a -1.7112 2.09
91a -9.4805 104a -1.7849 46.36
91a -9.4805 105a -1.7112 24.03
96a -7.5323 110a 0.2163 1.66
100a -7.1927 114a 0.5948 1.32

85 singlet∆E (eV): 7.01Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 104a -1.7849 1.48
91a -9.4805 104a -1.7849 6.18
91a -9.4805 105a -1.7112 2.15
95a -8.1052 106a -0.4779 1.14
96a -7.5323 107a -0.2120 1.28
96a -7.5323 108a -0.0166 8.21
96a -7.5323 109a 0.1151 2.29
96a -7.5323 110a 0.2163 10.89
96a -7.5323 113a 0.5523 1.08
97a -7.3088 110a 0.2163 7.87

86 singlet∆E (eV): 7.04Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 106a -0.4779 1.06
95a -8.1052 107a -0.2120 1.06
95a -8.1052 108a -0.0166 2.3
95a -8.1052 110a 0.2163 1.79
96a -7.5323 107a -0.2120 2.3
97a -7.3088 109a 0.1151 2.34
97a -7.3088 111a 0.3962 4.03
97a -7.3088 112a 0.4382 1.01
98a -7.2807 109a 0.1151 4.68
98a -7.2807 110a 0.2163 1.22

87 singlet∆E (eV): 7.05Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 106a -0.4779 2.46
95a -8.1052 107a -0.2120 20.52
95a -8.1052 108a -0.0166 28.51
95a -8.1052 110a 0.2163 23.62
98a -7.2807 112a 0.4382 3.07
99a -7.2614 112a 0.4382 1.86
100a -7.1927 113a 0.5523 1.11

88 singlet∆E (eV): 7.06Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 107a -0.2120 1.5
95a -8.1052 108a -0.0166 1.33
95a -8.1052 110a 0.2163 1.24
96a -7.5323 110a 0.2163 1.17
97a -7.3088 108a -0.0166 1.03
97a -7.3088 109a 0.1151 6.76
97a -7.3088 110a 0.2163 1.07
97a -7.3088 111a 0.3962 22.2
97a -7.3088 112a 0.4382 21.44
97a -7.3088 116a 0.7451 2.58

89 singlet∆E (eV): 7.07Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 106a -0.4779 1.51
96a -7.5323 108a -0.0166 4.92
96a -7.5323 109a 0.1151 6.14
96a -7.5323 110a 0.2163 9.04
96a -7.5323 111a 0.3962 4.6
96a -7.5323 116a 0.7451 1.37
97a -7.3088 109a 0.1151 1.17
97a -7.3088 111a 0.3962 1.52
97a -7.3088 112a 0.4382 14.85
97a -7.3088 114a 0.5948 1.69

90 singlet∆E (eV): 7.11Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 108a -0.0166 1.05
96a -7.5323 110a 0.2163 4.06
96a -7.5323 112a 0.4382 3.69
97a -7.3088 112a 0.4382 1.25
97a -7.3088 113a 0.5523 3.55
97a -7.3088 114a 0.5948 2.42
98a -7.2807 108a -0.0166 1.13
98a -7.2807 109a 0.1151 2.33
98a -7.2807 110a 0.2163 4.89
99a -7.2614 108a -0.0166 1.07

91 singlet∆E (eV): 7.11Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5759 104a -1.7849 8.74
90a -9.5759 105a -1.7112 78.25
91a -9.4805 104a -1.7849 2.87
91a -9.4805 105a -1.7112 7.66

92 singlet∆E (eV): 7.12Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 110a 0.2163 1.64
97a -7.3088 111a 0.3962 1.5
97a -7.3088 112a 0.4382 1.68
97a -7.3088 113a 0.5523 2.52
98a -7.2807 108a -0.0166 1.32
98a -7.2807 110a 0.2163 1.4
98a -7.2807 111a 0.3962 12.24
98a -7.2807 112a 0.4382 13.55
98a -7.2807 116a 0.7451 1.12
99a -7.2614 108a -0.0166 3.26

93 singlet∆E (eV): 7.13Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 109a 0.1151 4.16
96a -7.5323 110a 0.2163 8.21
96a -7.5323 111a 0.3962 2.99
96a -7.5323 112a 0.4382 1.21
96a -7.5323 114a 0.5948 1.07
97a -7.3088 109a 0.1151 1.27
97a -7.3088 111a 0.3962 2.14
97a -7.3088 113a 0.5523 8.63
97a -7.3088 115a 0.7227 1.1
98a -7.2807 110a 0.2163 1.2

94 singlet∆E (eV): 7.15Osc. strength : 4.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 109a 0.1151 2.61
96a -7.5323 111a 0.3962 1.05
97a -7.3088 111a 0.3962 3.55
98a -7.2807 110a 0.2163 2.37
98a -7.2807 111a 0.3962 10.81
98a -7.2807 112a 0.4382 5.2
98a -7.2807 113a 0.5523 1.29
98a -7.2807 114a 0.5948 5.09
99a -7.2614 109a 0.1151 2.22
99a -7.2614 110a 0.2163 7.96

95 singlet∆E (eV): 7.18Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 109a 0.1151 1.62
96a -7.5323 110a 0.2163 9.1
96a -7.5323 111a 0.3962 2
97a -7.3088 109a 0.1151 1.8
97a -7.3088 111a 0.3962 19.35
97a -7.3088 113a 0.5523 6.17
97a -7.3088 114a 0.5948 5.76
97a -7.3088 116a 0.7451 1.78
97a -7.3088 118a 0.8743 1.5
98a -7.2807 109a 0.1151 1.34

96 singlet∆E (eV): 7.18Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 108a -0.0166 1.35
96a -7.5323 109a 0.1151 19.04
96a -7.5323 110a 0.2163 12.33
96a -7.5323 117a 0.8179 1.05
97a -7.3088 111a 0.3962 1.19
97a -7.3088 113a 0.5523 1.6
98a -7.2807 109a 0.1151 1.37
98a -7.2807 111a 0.3962 7.77
98a -7.2807 113a 0.5523 4.15
98a -7.2807 114a 0.5948 4.23

97 singlet∆E (eV): 7.23Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 110a 0.2163 2.83
96a -7.5323 111a 0.3962 2.47
96a -7.5323 112a 0.4382 4.22
96a -7.5323 113a 0.5523 4.62
97a -7.3088 112a 0.4382 1.79
97a -7.3088 113a 0.5523 7.68
97a -7.3088 114a 0.5948 15.98
97a -7.3088 116a 0.7451 1.13
97a -7.3088 118a 0.8743 3.82
98a -7.2807 113a 0.5523 2.61

98 singlet∆E (eV): 7.24Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 110a 0.2163 4.57
97a -7.3088 113a 0.5523 2.41
98a -7.2807 109a 0.1151 2.68
98a -7.2807 112a 0.4382 1.51
98a -7.2807 113a 0.5523 4.01
98a -7.2807 117a 0.8179 3.66
99a -7.2614 109a 0.1151 3.08
99a -7.2614 110a 0.2163 1.13
99a -7.2614 112a 0.4382 1.18
99a -7.2614 113a 0.5523 41.2

99 singlet∆E (eV): 7.25Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 109a 0.1151 1.25
96a -7.5323 110a 0.2163 9.68
96a -7.5323 111a 0.3962 1.69
96a -7.5323 112a 0.4382 1.52
96a -7.5323 113a 0.5523 2.37
96a -7.5323 114a 0.5948 2.56
97a -7.3088 111a 0.3962 1.94
97a -7.3088 112a 0.4382 3.12
97a -7.3088 113a 0.5523 6.99
97a -7.3088 114a 0.5948 3.68

100 singlet∆E (eV): 7.27Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 111a 0.3962 1.22
97a -7.3088 109a 0.1151 1.45
97a -7.3088 110a 0.2163 4.2
97a -7.3088 111a 0.3962 6.91
97a -7.3088 112a 0.4382 12.54
97a -7.3088 113a 0.5523 2.59
97a -7.3088 114a 0.5948 2.47
97a -7.3088 117a 0.8179 3.51
97a -7.3088 118a 0.8743 3.19
98a -7.2807 109a 0.1151 1.75

101 singlet∆E (eV): 7.29Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 112a 0.4382 4.19
97a -7.3088 114a 0.5948 4.33
98a -7.2807 111a 0.3962 1.68
98a -7.2807 112a 0.4382 7.17
98a -7.2807 114a 0.5948 14.13
98a -7.2807 116a 0.7451 2.46
98a -7.2807 117a 0.8179 2.56
98a -7.2807 118a 0.8743 1.36
99a -7.2614 109a 0.1151 2.57
99a -7.2614 110a 0.2163 1.17

102 singlet∆E (eV): 7.31Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 106a -0.4779 6.97
95a -8.1052 107a -0.2120 1.38
95a -8.1052 108a -0.0166 1.61
95a -8.1052 109a 0.1151 3.53
95a -8.1052 110a 0.2163 1.15
95a -8.1052 112a 0.4382 3.38
96a -7.5323 112a 0.4382 17.73
96a -7.5323 114a 0.5948 1.23
97a -7.3088 111a 0.3962 3.69
97a -7.3088 113a 0.5523 1.31

103 singlet∆E (eV): 7.32Osc. strength : 6.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7091 106a -0.4779 1.53
95a -8.1052 106a -0.4779 2.11
95a -8.1052 108a -0.0166 1.01
95a -8.1052 112a 0.4382 1.27
96a -7.5323 111a 0.3962 16
96a -7.5323 112a 0.4382 1.62
96a -7.5323 113a 0.5523 3.75
97a -7.3088 113a 0.5523 9.5
97a -7.3088 114a 0.5948 8.38
97a -7.3088 117a 0.8179 4.83

104 singlet∆E (eV): 7.34Osc. strength : 6.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.1052 106a -0.4779 19.44
95a -8.1052 107a -0.2120 9.78
95a -8.1052 108a -0.0166 5.25
95a -8.1052 109a 0.1151 9.38
95a -8.1052 110a 0.2163 3.97
95a -8.1052 112a 0.4382 11.79
95a -8.1052 114a 0.5948 2.06
95a -8.1052 119a 0.9961 1.59
96a -7.5323 111a 0.3962 2.14
96a -7.5323 112a 0.4382 8.16

105 singlet∆E (eV): 7.35Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 113a 0.5523 2.7
96a -7.5323 114a 0.5948 1.49
97a -7.3088 109a 0.1151 1.49
97a -7.3088 111a 0.3962 1.3
97a -7.3088 114a 0.5948 2.17
97a -7.3088 117a 0.8179 17.29
97a -7.3088 118a 0.8743 3.63
97a -7.3088 128a 1.7573 1.2
98a -7.2807 113a 0.5523 3.74
98a -7.2807 114a 0.5948 1.94

106 singlet∆E (eV): 7.36Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 109a 0.1151 1.26
96a -7.5323 111a 0.3962 35.47
96a -7.5323 112a 0.4382 8.13
96a -7.5323 114a 0.5948 5.56
96a -7.5323 116a 0.7451 2.37
96a -7.5323 117a 0.8179 1.42
97a -7.3088 114a 0.5948 1.11
97a -7.3088 119a 0.9961 2.63
98a -7.2807 114a 0.5948 2.16
98a -7.2807 119a 0.9961 1.68

107 singlet∆E (eV): 7.39Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 106a -0.4779 1.15
94a -8.7091 106a -0.4779 30.18
96a -7.5323 110a 0.2163 1.32
96a -7.5323 112a 0.4382 2.86
96a -7.5323 113a 0.5523 2.48
96a -7.5323 114a 0.5948 5.11
97a -7.3088 113a 0.5523 1.56
98a -7.2807 117a 0.8179 8.69
98a -7.2807 118a 0.8743 1.09
99a -7.2614 114a 0.5948 1.43

108 singlet∆E (eV): 7.40Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7091 106a -0.4779 52.56
96a -7.5323 110a 0.2163 2.19
96a -7.5323 113a 0.5523 4.02
96a -7.5323 114a 0.5948 5.31
97a -7.3088 113a 0.5523 1.45
97a -7.3088 117a 0.8179 1.02
98a -7.2807 117a 0.8179 1.8
99a -7.2614 117a 0.8179 1.06
100a -7.1927 114a 0.5948 2.17
100a -7.1927 117a 0.8179 1.05

109 singlet∆E (eV): 7.42Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 101a -2.4600 2.16
97a -7.3088 111a 0.3962 3.01
97a -7.3088 112a 0.4382 1.36
97a -7.3088 113a 0.5523 16.44
97a -7.3088 114a 0.5948 16.96
97a -7.3088 115a 0.7227 2.19
97a -7.3088 116a 0.7451 2.72
98a -7.2807 111a 0.3962 1.59
98a -7.2807 113a 0.5523 9.54
98a -7.2807 114a 0.5948 9.24

110 singlet∆E (eV): 7.44Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 101a -2.4600 11.97
96a -7.5323 111a 0.3962 3.23
96a -7.5323 112a 0.4382 7.83
96a -7.5323 113a 0.5523 11.59
96a -7.5323 115a 0.7227 2.09
96a -7.5323 118a 0.8743 1.66
97a -7.3088 117a 0.8179 11.79
97a -7.3088 119a 0.9961 1.88
98a -7.2807 113a 0.5523 3.12
98a -7.2807 114a 0.5948 3.36

111 singlet∆E (eV): 7.45Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 101a -2.4600 18.75
93a -8.8592 106a -0.4779 1.99
96a -7.5323 114a 0.5948 1.92
96a -7.5323 117a 0.8179 3.5
97a -7.3088 117a 0.8179 2.35
97a -7.3088 118a 0.8743 14.82
97a -7.3088 120a 1.0753 1.8
98a -7.2807 113a 0.5523 3.14
98a -7.2807 114a 0.5948 1.48
98a -7.2807 115a 0.7227 1.14

112 singlet∆E (eV): 7.45Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 101a -2.4600 4.81
95a -8.1052 107a -0.2120 2.14
95a -8.1052 109a 0.1151 1.45
97a -7.3088 118a 0.8743 2.34
98a -7.2807 112a 0.4382 4.02
98a -7.2807 114a 0.5948 1.02
98a -7.2807 117a 0.8179 11.27
99a -7.2614 109a 0.1151 1.16
99a -7.2614 112a 0.4382 5.2
99a -7.2614 113a 0.5523 6.62

113 singlet∆E (eV): 7.45Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 101a -2.4600 10.56
95a -8.1052 107a -0.2120 24.77
95a -8.1052 108a -0.0166 5.76
95a -8.1052 109a 0.1151 14.92
95a -8.1052 110a 0.2163 1.8
95a -8.1052 111a 0.3962 2.8
95a -8.1052 112a 0.4382 1.24
95a -8.1052 113a 0.5523 2.1
95a -8.1052 114a 0.5948 1.76
95a -8.1052 118a 0.8743 1.44

114 singlet∆E (eV): 7.46Osc. strength : 7.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 1.39
89a -10.6377 101a -2.4600 25.86
95a -8.1052 107a -0.2120 11.23
95a -8.1052 108a -0.0166 2.23
95a -8.1052 109a 0.1151 8.95
95a -8.1052 111a 0.3962 1.42
95a -8.1052 113a 0.5523 1.07
95a -8.1052 114a 0.5948 1.19
96a -7.5323 111a 0.3962 1.62
96a -7.5323 112a 0.4382 2.52

115 singlet∆E (eV): 7.50Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 1.6
89a -10.6377 101a -2.4600 4.85
93a -8.8592 106a -0.4779 8.28
96a -7.5323 112a 0.4382 2.52
96a -7.5323 114a 0.5948 3.52
96a -7.5323 119a 0.9961 2.16
97a -7.3088 115a 0.7227 1.22
97a -7.3088 117a 0.8179 2.86
97a -7.3088 118a 0.8743 1.04
97a -7.3088 119a 0.9961 7.99

116 singlet∆E (eV): 7.50Osc. strength : 4.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 106a -0.4779 7.21
96a -7.5323 112a 0.4382 3.08
96a -7.5323 113a 0.5523 12.06
96a -7.5323 114a 0.5948 1.78
96a -7.5323 119a 0.9961 1.92
97a -7.3088 113a 0.5523 1.71
97a -7.3088 114a 0.5948 3.57
97a -7.3088 116a 0.7451 3.76
97a -7.3088 117a 0.8179 1.5
97a -7.3088 118a 0.8743 6.15

117 singlet∆E (eV): 7.52Osc. strength : 5.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 106a -0.4779 1.08
93a -8.8592 106a -0.4779 7
96a -7.5323 113a 0.5523 3.4
96a -7.5323 117a 0.8179 1.13
97a -7.3088 115a 0.7227 14.66
97a -7.3088 116a 0.7451 5.07
97a -7.3088 117a 0.8179 3.19
98a -7.2807 115a 0.7227 2.86
99a -7.2614 115a 0.7227 1.94
100a -7.1927 113a 0.5523 1.85

118 singlet∆E (eV): 7.53Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 1.02
89a -10.6377 101a -2.4600 1.42
92a -8.9921 106a -0.4779 5.85
93a -8.8592 106a -0.4779 40.31
94a -8.7091 107a -0.2120 3.77
94a -8.7091 108a -0.0166 2.44
96a -7.5323 111a 0.3962 2.27
96a -7.5323 112a 0.4382 1.62
96a -7.5323 113a 0.5523 9.55
96a -7.5323 114a 0.5948 1.77

119 singlet∆E (eV): 7.56Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 6.97
89a -10.6377 102a -2.2179 1.82
93a -8.8592 106a -0.4779 2.08
96a -7.5323 111a 0.3962 1.06
96a -7.5323 114a 0.5948 1.13
96a -7.5323 115a 0.7227 1.21
97a -7.3088 114a 0.5948 1.74
97a -7.3088 115a 0.7227 2.34
97a -7.3088 116a 0.7451 3.69
97a -7.3088 117a 0.8179 3.01

120 singlet∆E (eV): 7.57Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 41.7
89a -10.6377 101a -2.4600 1.04
89a -10.6377 102a -2.2179 16.4
89a -10.6377 103a -2.1678 5.95
96a -7.5323 114a 0.5948 9.14
96a -7.5323 116a 0.7451 1.7
97a -7.3088 117a 0.8179 2.01
97a -7.3088 118a 0.8743 1.07
98a -7.2807 117a 0.8179 1.02
99a -7.2614 118a 0.8743 1.35

121 singlet∆E (eV): 7.58Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 7.43
89a -10.6377 102a -2.2179 3.12
96a -7.5323 113a 0.5523 8.66
96a -7.5323 114a 0.5948 10.93
96a -7.5323 117a 0.8179 3.35
97a -7.3088 116a 0.7451 4.78
97a -7.3088 117a 0.8179 5.09
97a -7.3088 118a 0.8743 3.91
97a -7.3088 119a 0.9961 2.07
98a -7.2807 116a 0.7451 2.35

122 singlet∆E (eV): 7.60Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.3088 115a 0.7227 13.07
97a -7.3088 116a 0.7451 14.69
97a -7.3088 118a 0.8743 7.82
97a -7.3088 119a 0.9961 2.15
97a -7.3088 120a 1.0753 3.39
97a -7.3088 121a 1.2733 1.85
97a -7.3088 123a 1.4173 3.21
97a -7.3088 125a 1.5574 1.39
98a -7.2807 113a 0.5523 1.75
98a -7.2807 114a 0.5948 3.52

123 singlet∆E (eV): 7.62Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 114a 0.5948 3.5
97a -7.3088 119a 0.9961 1.02
97a -7.3088 120a 1.0753 1.05
98a -7.2807 113a 0.5523 3.15
98a -7.2807 115a 0.7227 6.4
98a -7.2807 118a 0.8743 22.76
98a -7.2807 121a 1.2733 1.53
99a -7.2614 111a 0.3962 1.49
99a -7.2614 113a 0.5523 4.99
99a -7.2614 115a 0.7227 1.18

124 singlet∆E (eV): 7.63Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 102a -2.2179 2.24
89a -10.6377 103a -2.1678 1.34
94a -8.7091 107a -0.2120 1.43
96a -7.5323 111a 0.3962 1.52
96a -7.5323 113a 0.5523 1.53
96a -7.5323 114a 0.5948 4.81
96a -7.5323 116a 0.7451 1.91
96a -7.5323 117a 0.8179 6.02
97a -7.3088 117a 0.8179 1.8
97a -7.3088 118a 0.8743 4.68

125 singlet∆E (eV): 7.64Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 102a -2.2179 1.52
97a -7.3088 119a 0.9961 2.06
98a -7.2807 114a 0.5948 2.71
98a -7.2807 115a 0.7227 4.99
98a -7.2807 116a 0.7451 10.66
98a -7.2807 117a 0.8179 2.93
98a -7.2807 118a 0.8743 1.93
99a -7.2614 114a 0.5948 2.02
99a -7.2614 115a 0.7227 19.64
99a -7.2614 116a 0.7451 18.37

126 singlet∆E (eV): 7.65Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 102a -2.2179 4.04
96a -7.5323 115a 0.7227 1.28
96a -7.5323 116a 0.7451 1.93
97a -7.3088 115a 0.7227 1.25
97a -7.3088 116a 0.7451 3.86
97a -7.3088 117a 0.8179 2.03
97a -7.3088 119a 0.9961 6.87
97a -7.3088 120a 1.0753 2.88
98a -7.2807 113a 0.5523 1.19
98a -7.2807 115a 0.7227 11.53

127 singlet∆E (eV): 7.66Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 1.42
89a -10.6377 102a -2.2179 3.09
94a -8.7091 107a -0.2120 1.27
95a -8.1052 107a -0.2120 1.8
95a -8.1052 108a -0.0166 12.38
95a -8.1052 109a 0.1151 1.89
95a -8.1052 110a 0.2163 21.86
95a -8.1052 112a 0.4382 7.97
95a -8.1052 113a 0.5523 4.3
95a -8.1052 114a 0.5948 2.46

128 singlet∆E (eV): 7.66Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 1.36
89a -10.6377 102a -2.2179 5.16
95a -8.1052 108a -0.0166 9.07
95a -8.1052 110a 0.2163 14.71
95a -8.1052 112a 0.4382 3.96
95a -8.1052 113a 0.5523 2.44
95a -8.1052 114a 0.5948 1.52
96a -7.5323 112a 0.4382 1.08
97a -7.3088 113a 0.5523 2.03
97a -7.3088 114a 0.5948 1.38

129 singlet∆E (eV): 7.67Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.4876 102a -2.2179 1.26
88a -10.7783 101a -2.4600 7.35
89a -10.6377 102a -2.2179 18.85
89a -10.6377 103a -2.1678 1.16
92a -8.9921 106a -0.4779 6.55
93a -8.8592 106a -0.4779 1.37
96a -7.5323 112a 0.4382 2.45
96a -7.5323 118a 0.8743 1.03
97a -7.3088 112a 0.4382 1.16
97a -7.3088 118a 0.8743 1.4

130 singlet∆E (eV): 7.68Osc. strength : 8.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 102a -2.2179 1.09
92a -8.9921 106a -0.4779 2.34
97a -7.3088 115a 0.7227 1.35
97a -7.3088 120a 1.0753 1.49
98a -7.2807 113a 0.5523 1.48
98a -7.2807 114a 0.5948 2.72
98a -7.2807 116a 0.7451 1.43
98a -7.2807 117a 0.8179 1.73
98a -7.2807 118a 0.8743 1.4
98a -7.2807 119a 0.9961 2.66

131 singlet∆E (eV): 7.68Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 2.91
89a -10.6377 102a -2.2179 3.62
92a -8.9921 106a -0.4779 31.25
92a -8.9921 109a 0.1151 2.29
93a -8.8592 106a -0.4779 9.42
93a -8.8592 109a 0.1151 3.8
94a -8.7091 107a -0.2120 11.73
94a -8.7091 109a 0.1151 1.04
96a -7.5323 117a 0.8179 4.19
97a -7.3088 119a 0.9961 3.48

132 singlet∆E (eV): 7.69Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 6.76
89a -10.6377 102a -2.2179 8.27
92a -8.9921 106a -0.4779 7.35
93a -8.8592 106a -0.4779 1.12
96a -7.5323 112a 0.4382 2.72
96a -7.5323 115a 0.7227 1.75
96a -7.5323 116a 0.7451 2.08
96a -7.5323 118a 0.8743 1.4
97a -7.3088 114a 0.5948 1.6
97a -7.3088 115a 0.7227 8.32

133 singlet∆E (eV): 7.70Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 2.92
89a -10.6377 102a -2.2179 2.58
96a -7.5323 113a 0.5523 1.14
97a -7.3088 115a 0.7227 2.74
97a -7.3088 118a 0.8743 5.54
97a -7.3088 119a 0.9961 11.38
97a -7.3088 121a 1.2733 1.35
97a -7.3088 122a 1.3443 1.06
98a -7.2807 112a 0.4382 1.69
98a -7.2807 115a 0.7227 2.22

134 singlet∆E (eV): 7.71Osc. strength : 6.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 1.54
96a -7.5323 113a 0.5523 7.55
96a -7.5323 114a 0.5948 10.86
96a -7.5323 116a 0.7451 4.11
96a -7.5323 117a 0.8179 21.51
96a -7.5323 118a 0.8743 4.06
97a -7.3088 118a 0.8743 7.39
97a -7.3088 120a 1.0753 1.74
98a -7.2807 120a 1.0753 1.35
100a -7.1927 113a 0.5523 1.03

135 singlet∆E (eV): 7.72Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.9450 102a -2.2179 1.38
83a -11.9450 103a -2.1678 1.36
86a -11.6034 101a -2.4600 1.22
86a -11.6034 102a -2.2179 4.47
86a -11.6034 103a -2.1678 6.15
87a -11.4876 101a -2.4600 2.69
87a -11.4876 102a -2.2179 7.96
87a -11.4876 103a -2.1678 11.77
88a -10.7783 101a -2.4600 1.71
88a -10.7783 102a -2.2179 2.71

136 singlet∆E (eV): 7.73Osc. strength : 5.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 101a -2.4600 1.14
89a -10.6377 103a -2.1678 1.79
89a -10.6377 105a -1.7112 1.92
96a -7.5323 113a 0.5523 2.71
96a -7.5323 114a 0.5948 3.66
96a -7.5323 115a 0.7227 16.87
96a -7.5323 116a 0.7451 2.91
96a -7.5323 117a 0.8179 19.37
96a -7.5323 118a 0.8743 1.18
96a -7.5323 119a 0.9961 1.19

137 singlet∆E (eV): 7.75Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 15.7
88a -10.7783 103a -2.1678 4.3
88a -10.7783 105a -1.7112 2
89a -10.6377 104a -1.7849 3.24
89a -10.6377 105a -1.7112 1.71
96a -7.5323 115a 0.7227 4.46
96a -7.5323 116a 0.7451 4.22
96a -7.5323 118a 0.8743 8.86
97a -7.3088 115a 0.7227 2.29
97a -7.3088 118a 0.8743 1.28

138 singlet∆E (eV): 7.76Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 2.17
92a -8.9921 106a -0.4779 9.44
94a -8.7091 107a -0.2120 11.55
94a -8.7091 108a -0.0166 2.28
95a -8.1052 109a 0.1151 1.14
96a -7.5323 115a 0.7227 12.91
96a -7.5323 116a 0.7451 14.74
96a -7.5323 117a 0.8179 6.25
96a -7.5323 118a 0.8743 1.34
96a -7.5323 120a 1.0753 1.36

139 singlet∆E (eV): 7.77Osc. strength : 9.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 106a -0.4779 3.72
93a -8.8592 108a -0.0166 1.26
94a -8.7091 107a -0.2120 38.04
94a -8.7091 108a -0.0166 11.41
96a -7.5323 115a 0.7227 8.7
96a -7.5323 116a 0.7451 9.22
96a -7.5323 118a 0.8743 2.76
97a -7.3088 121a 1.2733 1.44
98a -7.2807 115a 0.7227 1.14
99a -7.2614 119a 0.9961 1.07

140 singlet∆E (eV): 7.78Osc. strength : 4.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 107a -0.2120 1.01
94a -8.7091 107a -0.2120 5.72
95a -8.1052 108a -0.0166 1.56
95a -8.1052 109a 0.1151 4.76
95a -8.1052 110a 0.2163 1.45
95a -8.1052 112a 0.4382 3.68
95a -8.1052 119a 0.9961 1.2
96a -7.5323 114a 0.5948 1.77
96a -7.5323 116a 0.7451 1.31
96a -7.5323 118a 0.8743 21.6

141 singlet∆E (eV): 7.78Osc. strength : 7.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 15.29
88a -10.7783 103a -2.1678 5.8
88a -10.7783 104a -1.7849 1.04
89a -10.6377 104a -1.7849 1.52
95a -8.1052 108a -0.0166 5.7
95a -8.1052 109a 0.1151 11.05
95a -8.1052 110a 0.2163 3.54
95a -8.1052 112a 0.4382 14.69
95a -8.1052 118a 0.8743 1.19
95a -8.1052 119a 0.9961 4.32

142 singlet∆E (eV): 7.79Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 11.52
88a -10.7783 103a -2.1678 4.57
89a -10.6377 104a -1.7849 1.59
95a -8.1052 108a -0.0166 3.62
95a -8.1052 109a 0.1151 6.75
95a -8.1052 110a 0.2163 2.71
95a -8.1052 112a 0.4382 8.75
95a -8.1052 119a 0.9961 2.77
96a -7.5323 115a 0.7227 5.78
96a -7.5323 116a 0.7451 2.34

143 singlet∆E (eV): 7.79Osc. strength : 9.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 1.44
94a -8.7091 107a -0.2120 1.38
95a -8.1052 109a 0.1151 1.69
95a -8.1052 112a 0.4382 2.63
96a -7.5323 115a 0.7227 7.65
96a -7.5323 116a 0.7451 5.77
96a -7.5323 118a 0.8743 12.71
96a -7.5323 119a 0.9961 3.74
96a -7.5323 120a 1.0753 4.4
97a -7.3088 120a 1.0753 4.85

144 singlet∆E (eV): 7.80Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5323 118a 0.8743 1.02
98a -7.2807 119a 0.9961 31.6
98a -7.2807 120a 1.0753 9.97
99a -7.2614 119a 0.9961 36.99
99a -7.2614 120a 1.0753 3.73
99a -7.2614 121a 1.2733 3.02
99a -7.2614 124a 1.4755 1.67
99a -7.2614 125a 1.5574 1.04

145 singlet∆E (eV): 7.83Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -12.0767 103a -2.1678 1.16
86a -11.6034 101a -2.4600 1.49
86a -11.6034 102a -2.2179 3.81
86a -11.6034 103a -2.1678 3.66
87a -11.4876 101a -2.4600 3.94
87a -11.4876 102a -2.2179 7.68
87a -11.4876 103a -2.1678 6.64
88a -10.7783 102a -2.2179 3.7
88a -10.7783 103a -2.1678 6.16
89a -10.6377 102a -2.2179 11.55

146 singlet∆E (eV): 7.83Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.4876 103a -2.1678 1.26
88a -10.7783 103a -2.1678 2.24
89a -10.6377 102a -2.2179 2.56
89a -10.6377 103a -2.1678 1.35
93a -8.8592 107a -0.2120 11.98
93a -8.8592 108a -0.0166 1.48
94a -8.7091 108a -0.0166 1.76
96a -7.5323 116a 0.7451 4.71
96a -7.5323 119a 0.9961 3.34
96a -7.5323 120a 1.0753 3.48

147 singlet∆E (eV): 7.84Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 104a -1.7849 1.24
89a -10.6377 105a -1.7112 1.55
93a -8.8592 107a -0.2120 3.82
94a -8.7091 108a -0.0166 1.33
96a -7.5323 115a 0.7227 1.21
96a -7.5323 117a 0.8179 1.31
96a -7.5323 118a 0.8743 7.36
96a -7.5323 119a 0.9961 2.64
97a -7.3088 119a 0.9961 1.02
97a -7.3088 123a 1.4173 2.87

148 singlet∆E (eV): 7.85Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 107a -0.2120 13.06
93a -8.8592 108a -0.0166 1.5
94a -8.7091 108a -0.0166 3.24
96a -7.5323 119a 0.9961 1.62
98a -7.2807 118a 0.8743 1.09
98a -7.2807 120a 1.0753 4.35
98a -7.2807 121a 1.2733 5.47
98a -7.2807 122a 1.3443 2.63
99a -7.2614 116a 0.7451 1.08
99a -7.2614 118a 0.8743 1.39

149 singlet∆E (eV): 7.86Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 2.58
93a -8.8592 106a -0.4779 1.52
93a -8.8592 107a -0.2120 18.03
93a -8.8592 108a -0.0166 2.72
94a -8.7091 108a -0.0166 5.96
94a -8.7091 110a 0.2163 1.39
95a -8.1052 111a 0.3962 1.46
96a -7.5323 119a 0.9961 2.1
96a -7.5323 121a 1.2733 1.21
97a -7.3088 121a 1.2733 14.42

150 singlet∆E (eV): 7.89Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7091 108a -0.0166 1.83
95a -8.1052 107a -0.2120 1.99
95a -8.1052 108a -0.0166 1.3
95a -8.1052 109a 0.1151 6.56
95a -8.1052 111a 0.3962 18.73
95a -8.1052 113a 0.5523 12.09
95a -8.1052 114a 0.5948 3.51
95a -8.1052 115a 0.7227 1.36
95a -8.1052 117a 0.8179 2.66
95a -8.1052 118a 0.8743 3.62

151 singlet∆E (eV): 7.90Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 1.02
88a -10.7783 103a -2.1678 2.93
93a -8.8592 107a -0.2120 1.96
93a -8.8592 108a -0.0166 1.02
95a -8.1052 107a -0.2120 1.09
95a -8.1052 108a -0.0166 1
95a -8.1052 109a 0.1151 1.99
95a -8.1052 111a 0.3962 10.61
95a -8.1052 113a 0.5523 6.77
95a -8.1052 114a 0.5948 1.68

152 singlet∆E (eV): 7.91Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 103a -2.1678 2.51
92a -8.9921 107a -0.2120 1.15
93a -8.8592 107a -0.2120 1.08
95a -8.1052 108a -0.0166 1.26
95a -8.1052 111a 0.3962 1.38
95a -8.1052 113a 0.5523 4.45
95a -8.1052 114a 0.5948 1.09
96a -7.5323 119a 0.9961 34.52
96a -7.5323 120a 1.0753 3.58
96a -7.5323 121a 1.2733 1.12

153 singlet∆E (eV): 7.91Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -12.0767 102a -2.2179 1.07
82a -12.0767 103a -2.1678 1.32
83a -11.9450 102a -2.2179 1.03
83a -11.9450 103a -2.1678 1.19
88a -10.7783 102a -2.2179 20.89
88a -10.7783 103a -2.1678 42.92
89a -10.6377 102a -2.2179 1.45
89a -10.6377 103a -2.1678 2.16
100a -7.1927 122a 1.3443 1.96
100a -7.1927 124a 1.4755 1.73

154 singlet∆E (eV): 7.92Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 106a -0.4779 2.97
92a -8.9921 107a -0.2120 1.05
93a -8.8592 107a -0.2120 3.49
93a -8.8592 108a -0.0166 1.85
94a -8.7091 107a -0.2120 2.73
94a -8.7091 108a -0.0166 10.51
94a -8.7091 109a 0.1151 1.65
95a -8.1052 111a 0.3962 1.02
96a -7.5323 119a 0.9961 1.48
96a -7.5323 120a 1.0753 1.49

155 singlet∆E (eV): 7.92Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 1.04
88a -10.7783 103a -2.1678 1.11
92a -8.9921 106a -0.4779 4.01
92a -8.9921 108a -0.0166 1.68
93a -8.8592 107a -0.2120 13.16
94a -8.7091 107a -0.2120 2.03
94a -8.7091 108a -0.0166 13.62
94a -8.7091 109a 0.1151 1.43
95a -8.1052 111a 0.3962 2.11
96a -7.5323 116a 0.7451 2.41

156 singlet∆E (eV): 7.94Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 103a -2.1678 3.65
88a -10.7783 104a -1.7849 1.57
89a -10.6377 105a -1.7112 3.36
92a -8.9921 108a -0.0166 2.06
94a -8.7091 108a -0.0166 6.35
96a -7.5323 116a 0.7451 1.64
96a -7.5323 117a 0.8179 2.9
97a -7.3088 122a 1.3443 1.61
97a -7.3088 123a 1.4173 4.45
97a -7.3088 124a 1.4755 1.49

157 singlet∆E (eV): 7.94Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.7091 108a -0.0166 1.22
98a -7.2807 116a 0.7451 1.18
98a -7.2807 117a 0.8179 1.13
98a -7.2807 120a 1.0753 2.3
98a -7.2807 122a 1.3443 1.36
98a -7.2807 124a 1.4755 13.55
98a -7.2807 129a 1.9278 2.02
99a -7.2614 116a 0.7451 2.83
99a -7.2614 117a 0.8179 2.44
99a -7.2614 120a 1.0753 8.17

158 singlet∆E (eV): 7.96Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 104a -1.7849 8.4
89a -10.6377 104a -1.7849 4.26
89a -10.6377 105a -1.7112 2.96
92a -8.9921 107a -0.2120 2.35
93a -8.8592 108a -0.0166 1.38
96a -7.5323 120a 1.0753 12.11
96a -7.5323 124a 1.4755 1.52
96a -7.5323 125a 1.5574 1.03
97a -7.3088 119a 0.9961 1.92
97a -7.3088 120a 1.0753 4.42

159 singlet∆E (eV): 7.97Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 107a -0.2120 4.22
92a -8.9921 108a -0.0166 1.61
96a -7.5323 120a 1.0753 6.73
97a -7.3088 119a 0.9961 4.32
97a -7.3088 120a 1.0753 5.23
97a -7.3088 121a 1.2733 10.66
97a -7.3088 123a 1.4173 3.71
97a -7.3088 124a 1.4755 3.9
97a -7.3088 125a 1.5574 5.32
98a -7.2807 119a 0.9961 2.7

160 singlet∆E (eV): 7.98Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 103a -2.1678 2.45
89a -10.6377 104a -1.7849 2.29
92a -8.9921 107a -0.2120 4.98
92a -8.9921 108a -0.0166 1.74
94a -8.7091 108a -0.0166 3.26
95a -8.1052 111a 0.3962 2.75
95a -8.1052 113a 0.5523 1.24
96a -7.5323 118a 0.8743 1.11
96a -7.5323 119a 0.9961 2.35
96a -7.5323 120a 1.0753 9.54

161 singlet∆E (eV): 7.98Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 107a -0.2120 1.32
94a -8.7091 108a -0.0166 5.48
94a -8.7091 110a 0.2163 1.23
95a -8.1052 108a -0.0166 3.82
95a -8.1052 110a 0.2163 2.43
95a -8.1052 111a 0.3962 25.42
95a -8.1052 113a 0.5523 10.4
95a -8.1052 114a 0.5948 6.88
95a -8.1052 116a 0.7451 3.57
95a -8.1052 119a 0.9961 3.55

162 singlet∆E (eV): 7.99Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 104a -1.7849 2.21
92a -8.9921 107a -0.2120 9.14
92a -8.9921 108a -0.0166 1.09
93a -8.8592 107a -0.2120 3.84
93a -8.8592 108a -0.0166 4.04
94a -8.7091 108a -0.0166 4.05
94a -8.7091 109a 0.1151 3.06
94a -8.7091 110a 0.2163 2.47
95a -8.1052 108a -0.0166 1.15
95a -8.1052 111a 0.3962 7.86

163 singlet∆E (eV): 8.00Osc. strength : 9.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 104a -1.7849 1.11
89a -10.6377 105a -1.7112 2.42
97a -7.3088 122a 1.3443 1.01
98a -7.2807 120a 1.0753 2.35
98a -7.2807 121a 1.2733 6.23
98a -7.2807 122a 1.3443 5.49
98a -7.2807 123a 1.4173 10.55
99a -7.2614 120a 1.0753 8.51
99a -7.2614 121a 1.2733 11.91
99a -7.2614 122a 1.3443 14.85

164 singlet∆E (eV): 8.02Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 107a -0.2120 24.38
92a -8.9921 108a -0.0166 2.8
93a -8.8592 108a -0.0166 1.27
94a -8.7091 108a -0.0166 1.24
96a -7.5323 118a 0.8743 1.25
96a -7.5323 119a 0.9961 5.12
96a -7.5323 121a 1.2733 2.24
97a -7.3088 120a 1.0753 1.05
97a -7.3088 122a 1.3443 20.38
97a -7.3088 123a 1.4173 2.95

165 singlet∆E (eV): 8.04Osc. strength : 8.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 102a -2.2179 1.85
88a -10.7783 104a -1.7849 5.01
89a -10.6377 104a -1.7849 10.8
89a -10.6377 105a -1.7112 1.32
94a -8.7091 109a 0.1151 2.29
94a -8.7091 110a 0.2163 1.16
96a -7.5323 119a 0.9961 2.18
96a -7.5323 120a 1.0753 8.02
96a -7.5323 121a 1.2733 3.72
96a -7.5323 122a 1.3443 4.26

166 singlet∆E (eV): 8.05Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 105a -1.7112 1.17
92a -8.9921 108a -0.0166 1.31
93a -8.8592 108a -0.0166 2.42
94a -8.7091 109a 0.1151 1.1
96a -7.5323 121a 1.2733 2.46
97a -7.3088 117a 0.8179 1.01
97a -7.3088 121a 1.2733 18.04
97a -7.3088 122a 1.3443 5.12
97a -7.3088 123a 1.4173 5.59
97a -7.3088 124a 1.4755 6.84

167 singlet∆E (eV): 8.06Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.4876 101a -2.4600 2.25
88a -10.7783 104a -1.7849 1.75
89a -10.6377 104a -1.7849 1.32
89a -10.6377 105a -1.7112 4.92
92a -8.9921 108a -0.0166 2.53
93a -8.8592 107a -0.2120 1.27
93a -8.8592 108a -0.0166 4.78
94a -8.7091 109a 0.1151 1.51
94a -8.7091 110a 0.2163 2.47
96a -7.5323 120a 1.0753 3.17

168 singlet∆E (eV): 8.06Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 104a -1.7849 3.09
89a -10.6377 105a -1.7112 2.48
92a -8.9921 107a -0.2120 13.19
92a -8.9921 108a -0.0166 8.73
93a -8.8592 108a -0.0166 17.56
93a -8.8592 110a 0.2163 1.11
94a -8.7091 108a -0.0166 1.26
94a -8.7091 109a 0.1151 7.78
94a -8.7091 110a 0.2163 4.54
96a -7.5323 121a 1.2733 1.83

169 singlet∆E (eV): 8.07Osc. strength : 9.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.4876 101a -2.4600 2.47
88a -10.7783 103a -2.1678 1.23
89a -10.6377 104a -1.7849 11.4
89a -10.6377 105a -1.7112 2.47
91a -9.4805 106a -0.4779 9.22
94a -8.7091 109a 0.1151 2.1
94a -8.7091 110a 0.2163 1.37
96a -7.5323 121a 1.2733 5.59
96a -7.5323 124a 1.4755 1.58
97a -7.3088 121a 1.2733 1.09

170 singlet∆E (eV): 8.08Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -12.4979 101a -2.4600 1.05
83a -11.9450 101a -2.4600 2.1
83a -11.9450 103a -2.1678 1.09
85a -11.7569 101a -2.4600 1.34
86a -11.6034 101a -2.4600 2.89
87a -11.4876 101a -2.4600 35.37
87a -11.4876 103a -2.1678 2.19
91a -9.4805 106a -0.4779 3.56
96a -7.5323 123a 1.4173 2.34
96a -7.5323 124a 1.4755 4.03

171 singlet∆E (eV): 8.09Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.4876 101a -2.4600 3.39
90a -9.5759 106a -0.4779 2.73
91a -9.4805 106a -0.4779 60.29
91a -9.4805 108a -0.0166 2.73
91a -9.4805 110a 0.2163 1.71
96a -7.5323 121a 1.2733 1.72
97a -7.3088 122a 1.3443 1.31
99a -7.2614 123a 1.4173 5.96
99a -7.2614 125a 1.5574 1.04

172 singlet∆E (eV): 8.10Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -11.6034 101a -2.4600 1.71
87a -11.4876 101a -2.4600 17.44
87a -11.4876 103a -2.1678 1.7
93a -8.8592 107a -0.2120 1.51
93a -8.8592 108a -0.0166 1.04
94a -8.7091 109a 0.1151 1.17
94a -8.7091 110a 0.2163 2.19
96a -7.5323 123a 1.4173 1.81
97a -7.3088 118a 0.8743 1.22
97a -7.3088 123a 1.4173 4.75

173 singlet∆E (eV): 8.10Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.4876 101a -2.4600 1.07
91a -9.4805 106a -0.4779 4.5
94a -8.7091 109a 0.1151 1.71
94a -8.7091 110a 0.2163 3.26
98a -7.2807 121a 1.2733 1.33
98a -7.2807 122a 1.3443 4.27
98a -7.2807 123a 1.4173 9.48
98a -7.2807 125a 1.5574 2.98
98a -7.2807 127a 1.7046 4.48
99a -7.2614 121a 1.2733 2.02

174 singlet∆E (eV): 8.11Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 107a -0.2120 3.57
93a -8.8592 108a -0.0166 11.57
93a -8.8592 110a 0.2163 1.78
94a -8.7091 108a -0.0166 1.51
94a -8.7091 110a 0.2163 9.47
96a -7.5323 118a 0.8743 1.61
96a -7.5323 124a 1.4755 1.58
97a -7.3088 120a 1.0753 1.16
97a -7.3088 123a 1.4173 1.33
97a -7.3088 125a 1.5574 7.34

175 singlet∆E (eV): 8.12Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.7569 101a -2.4600 1.48
87a -11.4876 101a -2.4600 1.63
92a -8.9921 107a -0.2120 1.78
93a -8.8592 107a -0.2120 1.76
93a -8.8592 108a -0.0166 2.71
94a -8.7091 110a 0.2163 15.27
96a -7.5323 118a 0.8743 1.13
96a -7.5323 119a 0.9961 1.43
96a -7.5323 121a 1.2733 1.17
96a -7.5323 124a 1.4755 2.31

176 singlet∆E (eV): 8.13Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.2807 121a 1.2733 3.83
98a -7.2807 122a 1.3443 1.79
98a -7.2807 123a 1.4173 7.98
98a -7.2807 124a 1.4755 1.11
98a -7.2807 125a 1.5574 1.93
98a -7.2807 127a 1.7046 6.86
98a -7.2807 131a 2.0833 1.1
99a -7.2614 117a 0.8179 1.75
99a -7.2614 120a 1.0753 1.17
99a -7.2614 121a 1.2733 4.15

177 singlet∆E (eV): 8.14Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 106a -0.4779 1.25
93a -8.8592 107a -0.2120 1.02
93a -8.8592 108a -0.0166 5.55
93a -8.8592 111a 0.3962 2.18
94a -8.7091 109a 0.1151 36.64
94a -8.7091 110a 0.2163 24.48
94a -8.7091 117a 0.8179 1.05
96a -7.5323 124a 1.4755 2.29
100a -7.1927 125a 1.5574 1.44
100a -7.1927 126a 1.6353 3.27

178 singlet∆E (eV): 8.15Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.8592 108a -0.0166 6.47
94a -8.7091 109a 0.1151 10.42
94a -8.7091 110a 0.2163 1.54
95a -8.1052 113a 0.5523 1.25
95a -8.1052 114a 0.5948 1.6
96a -7.5323 126a 1.6353 1.15
97a -7.3088 123a 1.4173 1.28
97a -7.3088 126a 1.6353 5.11
98a -7.2807 124a 1.4755 1.43
98a -7.2807 126a 1.6353 1.26

179 singlet∆E (eV): 8.16Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 104a -1.7849 7.19
93a -8.8592 109a 0.1151 3.52
94a -8.7091 110a 0.2163 1.09
95a -8.1052 110a 0.2163 1.11
95a -8.1052 112a 0.4382 1.69
95a -8.1052 113a 0.5523 11.62
95a -8.1052 114a 0.5948 18.4
95a -8.1052 116a 0.7451 1.68
96a -7.5323 121a 1.2733 1.27
96a -7.5323 123a 1.4173 3.16

180 singlet∆E (eV): 8.16Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 104a -1.7849 5.35
93a -8.8592 109a 0.1151 1.25
95a -8.1052 110a 0.2163 1.56
95a -8.1052 112a 0.4382 1.72
95a -8.1052 113a 0.5523 15.8
95a -8.1052 114a 0.5948 24.04
95a -8.1052 116a 0.7451 2.46
96a -7.5323 121a 1.2733 1.22
96a -7.5323 124a 1.4755 1.96
97a -7.3088 123a 1.4173 2.5

181 singlet∆E (eV): 8.17Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 104a -1.7849 1.49
90a -9.5759 106a -0.4779 5.18
92a -8.9921 106a -0.4779 1.51
92a -8.9921 107a -0.2120 6.93
92a -8.9921 108a -0.0166 14.83
92a -8.9921 109a 0.1151 1.29
92a -8.9921 110a 0.2163 1.2
93a -8.8592 109a 0.1151 7.62
93a -8.8592 110a 0.2163 1.59
94a -8.7091 106a -0.4779 1.09

182 singlet∆E (eV): 8.19Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -11.9450 102a -2.2179 1
84a -11.7812 101a -2.4600 2.16
84a -11.7812 102a -2.2179 3.65
84a -11.7812 103a -2.1678 1.57
84a -11.7812 105a -1.7112 1.85
85a -11.7569 101a -2.4600 20.88
86a -11.6034 101a -2.4600 1.93
92a -8.9921 107a -0.2120 1.16
94a -8.7091 110a 0.2163 1.06
96a -7.5323 121a 1.2733 2.23

183 singlet∆E (eV): 8.20Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.7569 101a -2.4600 1.59
88a -10.7783 104a -1.7849 5.21
89a -10.6377 104a -1.7849 8.79
90a -9.5759 106a -0.4779 3.85
91a -9.4805 106a -0.4779 1.77
92a -8.9921 107a -0.2120 3.78
92a -8.9921 108a -0.0166 2.17
93a -8.8592 109a 0.1151 9.73
93a -8.8592 110a 0.2163 1.12
94a -8.7091 110a 0.2163 1.29

184 singlet∆E (eV): 8.21Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.7812 101a -2.4600 1.78
85a -11.7569 101a -2.4600 1.24
88a -10.7783 104a -1.7849 1.46
90a -9.5759 106a -0.4779 8.22
93a -8.8592 106a -0.4779 1.11
93a -8.8592 108a -0.0166 2.72
93a -8.8592 109a 0.1151 19.74
96a -7.5323 121a 1.2733 6.74
97a -7.3088 121a 1.2733 2.11
97a -7.3088 125a 1.5574 1.27

185 singlet∆E (eV): 8.22Osc. strength : 6.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -12.0767 103a -2.1678 1.35
83a -11.9450 101a -2.4600 8.41
83a -11.9450 102a -2.2179 30.42
83a -11.9450 103a -2.1678 30.37
85a -11.7569 103a -2.1678 1.18
86a -11.6034 101a -2.4600 1.81
87a -11.4876 102a -2.2179 6.21
87a -11.4876 103a -2.1678 4.97

186 singlet∆E (eV): 8.22Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.7812 101a -2.4600 1.68
85a -11.7569 101a -2.4600 1.11
90a -9.5759 106a -0.4779 6.59
92a -8.9921 107a -0.2120 3.86
92a -8.9921 108a -0.0166 15.68
93a -8.8592 109a 0.1151 5.34
93a -8.8592 110a 0.2163 1.15
94a -8.7091 108a -0.0166 1.2
94a -8.7091 113a 0.5523 1.15
96a -7.5323 121a 1.2733 3.27

187 singlet∆E (eV): 8.23Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.7812 101a -2.4600 16.44
85a -11.7569 101a -2.4600 11.36
85a -11.7569 102a -2.2179 5.42
85a -11.7569 103a -2.1678 5.26
85a -11.7569 105a -1.7112 2.5
86a -11.6034 101a -2.4600 3.74
86a -11.6034 103a -2.1678 1.02
88a -10.7783 105a -1.7112 1.84
89a -10.6377 104a -1.7849 1.8
90a -9.5759 106a -0.4779 1.76

188 singlet∆E (eV): 8.24Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.7812 101a -2.4600 1.96
85a -11.7569 101a -2.4600 1.09
88a -10.7783 104a -1.7849 4.42
89a -10.6377 104a -1.7849 3.78
89a -10.6377 105a -1.7112 5.65
90a -9.5759 106a -0.4779 1.43
92a -8.9921 107a -0.2120 1.06
92a -8.9921 108a -0.0166 6.22
93a -8.8592 109a 0.1151 6.53
93a -8.8592 110a 0.2163 5.34

189 singlet∆E (eV): 8.25Osc. strength : 6.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.7569 101a -2.4600 1.99
90a -9.5759 106a -0.4779 39.45
90a -9.5759 108a -0.0166 2.3
91a -9.4805 106a -0.4779 2.67
91a -9.4805 108a -0.0166 1.37
92a -8.9921 107a -0.2120 3.39
92a -8.9921 108a -0.0166 6.52
92a -8.9921 110a 0.2163 2.8
93a -8.8592 109a 0.1151 6.79
96a -7.5323 122a 1.3443 8.79

190 singlet∆E (eV): 8.25Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.7812 101a -2.4600 16.24
84a -11.7812 102a -2.2179 2.03
85a -11.7569 102a -2.2179 2.48
85a -11.7569 103a -2.1678 1.12
85a -11.7569 105a -1.7112 1.17
88a -10.7783 104a -1.7849 8.29
89a -10.6377 104a -1.7849 2.58
89a -10.6377 105a -1.7112 8.42
90a -9.5759 106a -0.4779 1.2
92a -8.9921 110a 0.2163 1.6

191 singlet∆E (eV): 8.26Osc. strength : 3.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.7812 101a -2.4600 1.25
95a -8.1052 111a 0.3962 11.33
95a -8.1052 112a 0.4382 1.59
95a -8.1052 114a 0.5948 2.76
95a -8.1052 116a 0.7451 1.65
95a -8.1052 117a 0.8179 15.94
95a -8.1052 118a 0.8743 26.6
95a -8.1052 119a 0.9961 1.77
95a -8.1052 120a 1.0753 9.81
95a -8.1052 121a 1.2733 4.05

192 singlet∆E (eV): 8.26Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 108a -0.0166 1.09
92a -8.9921 109a 0.1151 1.32
92a -8.9921 110a 0.2163 6.57
93a -8.8592 108a -0.0166 2.88
93a -8.8592 110a 0.2163 34.8
93a -8.8592 113a 0.5523 1.14
94a -8.7091 111a 0.3962 4.16
94a -8.7091 113a 0.5523 1.13
94a -8.7091 114a 0.5948 1.03
95a -8.1052 117a 0.8179 1.22

193 singlet∆E (eV): 8.26Osc. strength : 5.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.7812 101a -2.4600 6.15
84a -11.7812 102a -2.2179 3.52
85a -11.7569 101a -2.4600 8.29
88a -10.7783 104a -1.7849 7.18
89a -10.6377 104a -1.7849 2.5
89a -10.6377 105a -1.7112 5.58
92a -8.9921 109a 0.1151 1.15
95a -8.1052 117a 0.8179 1.01
95a -8.1052 118a 0.8743 1.13
96a -7.5323 122a 1.3443 3.4

194 singlet∆E (eV): 8.27Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -11.7569 101a -2.4600 1.09
89a -10.6377 104a -1.7849 2.17
89a -10.6377 105a -1.7112 1.73
90a -9.5759 106a -0.4779 1.05
93a -8.8592 110a 0.2163 1.47
96a -7.5323 122a 1.3443 1.29
96a -7.5323 123a 1.4173 24.99
97a -7.3088 123a 1.4173 2.52
97a -7.3088 126a 1.6353 1.99
98a -7.2807 121a 1.2733 3.27

195 singlet∆E (eV): 8.28Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -11.7812 101a -2.4600 7.01
85a -11.7569 101a -2.4600 1.28
85a -11.7569 102a -2.2179 2.18
85a -11.7569 103a -2.1678 1.71
86a -11.6034 101a -2.4600 1.07
86a -11.6034 103a -2.1678 1.24
87a -11.4876 102a -2.2179 2.19
87a -11.4876 103a -2.1678 1.19
88a -10.7783 104a -1.7849 13.23
89a -10.6377 105a -1.7112 4.81

196 singlet∆E (eV): 8.29Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6377 105a -1.7112 5.92
96a -7.5323 121a 1.2733 4.36
97a -7.3088 126a 1.6353 5.69
98a -7.2807 121a 1.2733 1.71
98a -7.2807 125a 1.5574 8.51
98a -7.2807 126a 1.6353 13.78
98a -7.2807 127a 1.7046 1.49
98a -7.2807 128a 1.7573 1.39
99a -7.2614 121a 1.2733 3.68
99a -7.2614 125a 1.5574 10.56

197 singlet∆E (eV): 8.30Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -12.4979 102a -2.2179 1.14
82a -12.0767 102a -2.2179 1.63
83a -11.9450 103a -2.1678 1.04
86a -11.6034 102a -2.2179 2.83
86a -11.6034 103a -2.1678 3.62
87a -11.4876 102a -2.2179 38.5
87a -11.4876 103a -2.1678 24.43
88a -10.7783 104a -1.7849 3.99
89a -10.6377 105a -1.7112 2.17
96a -7.5323 122a 1.3443 1.4

198 singlet∆E (eV): 8.30Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.7783 104a -1.7849 1.88
89a -10.6377 105a -1.7112 6.17
96a -7.5323 122a 1.3443 1.45
96a -7.5323 123a 1.4173 1.6
96a -7.5323 124a 1.4755 6.36
97a -7.3088 121a 1.2733 1.16
97a -7.3088 122a 1.3443 1.48
97a -7.3088 124a 1.4755 7.73
97a -7.3088 125a 1.5574 10.94
97a -7.3088 126a 1.6353 4.43

199 singlet∆E (eV): 8.32Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.4876 103a -2.1678 1.92
90a -9.5759 106a -0.4779 2.29
92a -8.9921 109a 0.1151 6.4
94a -8.7091 112a 0.4382 3.18
95a -8.1052 112a 0.4382 1.55
95a -8.1052 119a 0.9961 3.77
96a -7.5323 121a 1.2733 2.45
96a -7.5323 122a 1.3443 1.44
96a -7.5323 123a 1.4173 5.67
97a -7.3088 123a 1.4173 2.63

200 singlet∆E (eV): 8.33Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.9921 106a -0.4779 1.27
92a -8.9921 109a 0.1151 18.88
92a -8.9921 111a 0.3962 1.42
94a -8.7091 111a 0.3962 2.3
94a -8.7091 112a 0.4382 4.03
95a -8.1052 112a 0.4382 4.46
95a -8.1052 118a 0.8743 2.1
95a -8.1052 119a 0.9961 12.26
96a -7.5323 123a 1.4173 1
96a -7.5323 124a 1.4755 1.78

Final results

Total Energy -1966.09048746 Eh
Final Single Point Energy -1966.01065546
CPCM Dielectric -0.408173 Eh
Nuclear Repulsion 2732.00606182 Eh

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