GENERAL INFO

Title: /Principal_dataset/3l 3l-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328637
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C14H8N6O4S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -4

Bond distances

Atom1 Atom2 Distance
S1 C21 1.778465
S2 C19 1.779234
C3 H34 1.109701
C3 C11 1.408650
C3 O33 1.240448
N4 H26 1.008361
N4 C22 1.390546
N4 H27 1.030180
N5 C16 1.387396
N5 H29 1.009054
N5 H28 1.033155
O6 C25 1.271628
O7 C15 1.272122
C8 C14 1.519898
C8 H30 1.103387
C8 C24 1.523459
C8 C12 1.485174
C9 C11 1.386193
C9 H31 1.080427
C9 C10 1.388126
C10 H32 1.076628
C10 C12 1.392136
C11 O13 1.370446
C12 O13 1.338051
C14 C15 1.434592
C14 C16 1.385803
C15 N17 1.365304
C16 N18 1.341283
N17 C19 1.332328
N18 C19 1.347287
N20 C21 1.346746
N20 C22 1.340065
C21 N23 1.330827
C22 C24 1.391683
N23 C25 1.366636
C24 C25 1.432736

Total SCF energy

Value Units
Total Energy -1962.48859899 Eh
Nuclear Repulsion 2540.50766545 Eh
Electronic Energy -4502.99626444 Eh
One Electron Energy -7833.82590616 Eh
Two Electron Energy 3330.82964172 Eh
Potential Energy -3917.79369925 Eh
Kinetic Energy 1955.30510026 Eh
Virial Ratio 2.00367385

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.66281 -1.40552 2.25729
y 0.33548 0.15029 0.48577
z 6.68277 -1.25832 5.42445
μ [Debye] 14.98498

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 -72.121149 0.00 0 0.0000
1 singlet -72.092536 .78 6280 1592.375 2.94E-04 -9.51E-02 -9.22E-03 -7.94E-02 1.24E-01
2 singlet -72.087592 .91 7365 1357.788 2.53E-02 -5.02E-01 -1.21E-01 -9.30E-01 1.06
3 singlet -72.084065 1.01 8139 1228.666 1.37E-04 -5.56E-02 5.04E-03 -4.92E-02 7.44E-02
4 singlet -72.081568 1.08 8687 1151.158 3.69E-04 6.79E-02 -7.92E-03 9.65E-02 1.18E-01
5 singlet -72.080619 1.10 8895 1124.189 3.03E-05 9.23E-03 1.30E-02 2.94E-02 3.34E-02
6 singlet -72.078744 1.15 9307 1074.495 1.31E-03 -1.62E-01 -6.64E-03 -1.40E-01 2.15E-01
7 singlet -72.076951 1.20 9700 1030.886 1.05E-03 -1.04E-01 4.14E-02 1.51E-01 1.89E-01
8 singlet -72.076079 1.23 9892 1010.960 1.37E-02 -6.32E-01 2.12E-01 1.18E-01 6.77E-01
9 singlet -72.071856 1.34 10819 924.336 9.50E-03 1.57E-01 -1.34E-01 -4.96E-01 5.37E-01
10 singlet -72.070227 1.39 11176 894.769 1.23E-04 -1.52E-02 -5.68E-02 1.25E-02 6.02E-02
11 singlet -72.063636 1.56 12623 792.232 1.67E-04 9.54E-03 -1.24E-02 -6.41E-02 6.60E-02
12 singlet -72.061418 1.63 13110 762.808 2.70E-05 -2.11E-02 -5.32E-03 -1.43E-02 2.60E-02
13 singlet -72.060842 1.64 13236 755.529 6.94E-06 -1.23E-03 -1.30E-02 -6.99E-04 1.30E-02
14 singlet -72.058111 1.72 13835 722.797 1.62E-03 -1.00E-01 1.05E-01 1.31E-01 1.96E-01
15 singlet -72.057151 1.74 14046 711.954 1.68E-05 -1.40E-02 -1.33E-02 4.30E-03 1.97E-02
16 singlet -72.053317 1.85 14887 671.712 4.51E-03 -2.22E-01 5.99E-02 2.15E-01 3.15E-01
17 singlet -72.052714 1.86 15020 665.791 1.10E-03 1.17E-01 -1.23E-02 1.01E-01 1.55E-01
18 singlet -72.048841 1.97 15870 630.135 2.69E-03 -1.29E-01 5.04E-02 1.91E-01 2.36E-01
19 singlet -72.046572 2.03 16368 610.963 1.14E-03 -3.79E-02 9.32E-03 -1.46E-01 1.51E-01
20 singlet -72.045407 2.06 16624 601.561 1.24E-02 9.57E-02 4.84E-01 4.50E-02 4.96E-01
21 singlet -72.044944 2.07 16725 597.907 1.39E-03 1.05E-01 1.06E-01 7.00E-02 1.65E-01
22 singlet -72.044713 2.08 16776 596.100 1.58E-02 -1.12E-01 -5.44E-01 4.03E-02 5.57E-01
23 singlet -72.043260 2.12 17095 584.983 7.87E-03 -2.01E-01 4.27E-02 -3.30E-01 3.89E-01
24 singlet -72.042681 2.14 17222 580.663 4.22E-03 2.20E-01 -1.69E-01 -5.92E-02 2.84E-01
25 singlet -72.042362 2.14 17292 578.315 2.21E-04 -2.93E-02 2.84E-02 -5.04E-02 6.48E-02
26 singlet -72.042310 2.15 17303 577.934 4.17E-03 2.21E-01 4.47E-02 1.67E-01 2.81E-01
27 singlet -72.040444 2.20 17713 564.573 5.53E-04 -1.05E-02 -1.81E-02 -9.91E-02 1.01E-01
28 singlet -72.040054 2.21 17798 561.855 7.56E-04 -2.12E-02 4.85E-02 -1.05E-01 1.18E-01
29 singlet -72.039784 2.21 17858 559.989 2.43E-02 1.18E-01 -2.32E-03 6.59E-01 6.69E-01
30 singlet -72.039082 2.23 18012 555.204 9.54E-03 3.04E-03 3.65E-01 2.01E-01 4.17E-01
31 singlet -72.038860 2.24 18060 553.707 1.33E-02 1.67E-01 4.61E-01 5.34E-02 4.93E-01
32 singlet -72.038517 2.25 18136 551.408 1.32E-02 6.15E-02 3.72E-01 -3.13E-01 4.90E-01
33 singlet -72.038307 2.25 18182 550.007 1.36E-03 -1.06E-01 -1.04E-01 4.94E-02 1.57E-01
34 singlet -72.037779 2.27 18298 546.523 8.01E-03 3.67E-01 4.25E-02 8.73E-02 3.79E-01
35 singlet -72.034177 2.37 19088 523.890 2.01E-02 7.02E-02 -1.33E-01 -5.70E-01 5.90E-01
36 singlet -72.033739 2.38 19184 521.265 1.51E-03 -1.14E-02 2.19E-02 -1.59E-01 1.61E-01
37 singlet -72.033521 2.38 19232 519.967 1.03E-03 5.26E-02 1.17E-01 -3.61E-02 1.33E-01
38 singlet -72.033402 2.39 19258 519.265 3.25E-04 -3.20E-02 -6.08E-02 2.88E-02 7.46E-02
39 singlet -72.033083 2.40 19328 517.382 2.16E-04 2.30E-02 3.76E-02 4.17E-02 6.07E-02
40 singlet -72.032514 2.41 19453 514.060 2.19E-04 3.28E-03 -4.27E-02 4.32E-02 6.09E-02
41 singlet -72.031490 2.44 19678 508.187 2.57E-03 -9.15E-03 2.07E-01 3.74E-03 2.07E-01
42 singlet -72.031002 2.45 19785 505.437 8.49E-04 2.70E-02 2.00E-02 -1.14E-01 1.18E-01
43 singlet -72.029853 2.48 20037 499.077 8.91E-05 -1.52E-02 -3.26E-02 -1.27E-02 3.82E-02
44 singlet -72.029726 2.49 20065 498.386 1.35E-02 -2.62E-01 -1.68E-01 -3.53E-01 4.71E-01
45 singlet -72.029290 2.50 20161 496.020 1.52E-04 -3.84E-02 1.29E-02 2.88E-02 4.97E-02
46 singlet -72.028169 2.53 20407 490.041 6.24E-02 3.07E-01 1.38E-01 9.45E-01 1.00
47 singlet -72.027561 2.55 20540 486.856 4.37E-04 -5.62E-02 -2.42E-02 -5.71E-02 8.37E-02
48 singlet -72.025412 2.61 21012 475.926 2.12E-03 -9.75E-03 2.03E-02 -1.80E-01 1.82E-01
49 singlet -72.024517 2.63 21208 471.517 2.68E-04 -4.10E-02 -1.24E-02 4.82E-02 6.44E-02
50 singlet -72.024185 2.64 21281 469.904 1.83E-02 -2.03E-01 9.17E-02 4.83E-01 5.32E-01
51 singlet -72.024047 2.64 21311 469.235 6.91E-04 5.49E-02 -8.74E-02 -2.95E-03 1.03E-01
52 singlet -72.023270 2.66 21482 465.511 3.70E-04 -3.58E-02 6.58E-02 7.62E-03 7.53E-02
53 singlet -72.021802 2.70 21804 458.630 1.35E-03 6.01E-02 -1.03E-02 -1.29E-01 1.43E-01
54 singlet -72.020945 2.73 21992 454.710 5.96E-04 -4.77E-02 -3.89E-02 -7.16E-02 9.44E-02
55 singlet -72.020122 2.75 22173 451.004 3.77E-04 1.31E-02 -7.37E-02 -1.43E-03 7.48E-02
56 singlet -72.019878 2.76 22226 449.920 5.82E-04 -2.09E-02 4.76E-02 7.69E-02 9.28E-02
57 singlet -72.018171 2.80 22601 442.463 9.40E-05 -1.81E-02 1.51E-02 -2.84E-02 3.70E-02
58 singlet -72.018108 2.80 22615 442.191 1.79E-04 -3.90E-02 -2.48E-02 2.16E-02 5.10E-02
59 singlet -72.016897 2.84 22881 437.054 1.89E-03 3.38E-02 -2.72E-03 1.61E-01 1.65E-01
60 singlet -72.016876 2.84 22885 436.967 1.57E-03 1.37E-02 -3.99E-02 -1.44E-01 1.50E-01
61 singlet -72.015331 2.88 23224 430.588 1.05E-03 5.97E-02 -4.09E-02 9.82E-02 1.22E-01
62 singlet -72.014673 2.90 23369 427.926 1.44E-04 -2.76E-02 -3.46E-02 8.14E-03 4.50E-02
63 singlet -72.014047 2.91 23506 425.423 6.59E-05 -2.29E-02 1.97E-02 3.10E-03 3.03E-02
64 singlet -72.013586 2.93 23607 423.603 2.48E-04 -3.96E-02 -4.25E-02 -9.11E-03 5.88E-02
65 singlet -72.013532 2.93 23619 423.387 4.95E-04 8.26E-02 -6.30E-04 8.76E-03 8.31E-02
66 singlet -72.012399 2.96 23868 418.976 2.59E-03 1.72E-01 -5.36E-03 7.71E-02 1.89E-01
67 singlet -72.011433 2.99 24080 415.287 1.11E-03 -6.45E-02 -1.04E-01 -1.42E-02 1.23E-01
68 singlet -72.010514 3.01 24282 411.837 2.06E-03 -1.18E-01 5.45E-02 -1.05E-01 1.67E-01
69 singlet -72.008450 3.07 24735 404.297 8.20E-04 -1.34E-02 -9.35E-02 -4.46E-02 1.04E-01
70 singlet -72.008219 3.07 24785 403.468 7.05E-04 -4.84E-02 3.25E-02 -7.72E-02 9.67E-02
71 singlet -72.007553 3.09 24931 401.104 2.40E-03 6.35E-02 7.65E-02 1.47E-01 1.78E-01
72 singlet -72.006776 3.11 25102 398.381 1.62E-04 4.54E-02 3.98E-03 7.36E-03 4.62E-02
73 singlet -72.006371 3.12 25191 396.973 1.49E-02 -1.15E-01 -4.14E-01 9.98E-02 4.42E-01
74 singlet -72.005452 3.15 25393 393.818 2.47E-04 -4.64E-02 2.38E-02 2.19E-02 5.65E-02
75 singlet -72.003165 3.21 25895 386.185 2.06E-02 -2.16E-01 -4.64E-01 -1.52E-02 5.12E-01
76 singlet -72.002977 3.22 25936 385.573 4.10E-03 -5.85E-02 2.05E-01 -8.09E-02 2.28E-01
77 singlet -72.002699 3.22 25997 384.667 6.41E-04 2.45E-02 -5.31E-02 -6.85E-02 9.01E-02
78 singlet -72.002159 3.24 26115 382.920 3.10E-03 -1.17E-01 -4.30E-02 -1.52E-01 1.97E-01
79 singlet -72.001380 3.26 26286 380.431 3.50E-03 -8.74E-02 -8.90E-03 1.90E-01 2.09E-01
80 singlet -72.001118 3.27 26344 379.602 1.33E-03 -1.00E-02 -9.72E-02 -8.44E-02 1.29E-01
81 singlet -72.000932 3.27 26385 379.012 1.64E-03 1.25E-01 -6.66E-02 -2.08E-02 1.43E-01
82 singlet -72.000066 3.29 26575 376.303 9.46E-03 -1.93E-01 -2.56E-01 -1.18E-01 3.42E-01
83 singlet -71.999655 3.31 26665 375.029 1.37E-03 7.20E-02 -7.18E-02 8.17E-02 1.30E-01
84 singlet -71.999153 3.32 26775 373.486 6.40E-03 1.28E-01 2.07E-01 -1.38E-01 2.80E-01
85 singlet -71.998814 3.33 26849 372.451 1.30E-04 -3.66E-02 -6.79E-03 -1.46E-02 4.00E-02
86 singlet -71.998521 3.34 26914 371.561 1.08E-03 9.41E-02 -1.66E-03 -6.60E-02 1.15E-01
87 singlet -71.997790 3.36 27074 369.358 1.16E-03 -4.61E-02 -1.01E-01 4.25E-02 1.19E-01
88 singlet -71.997029 3.38 27241 367.094 1.50E-03 -3.62E-02 -1.28E-02 1.29E-01 1.35E-01
89 singlet -71.996555 3.39 27345 365.699 5.47E-04 6.76E-02 4.03E-02 1.97E-02 8.11E-02
90 singlet -71.995657 3.41 27542 363.082 1.42E-03 -6.75E-02 1.11E-01 -1.28E-03 1.30E-01
91 singlet -71.995437 3.42 27591 362.446 1.70E-03 -1.37E-01 -1.17E-02 -3.51E-02 1.42E-01
92 singlet -71.995218 3.43 27639 361.816 4.31E-03 5.25E-02 -1.08E-01 -1.92E-01 2.26E-01
93 singlet -71.995020 3.43 27682 361.247 2.05E-03 -1.41E-01 6.46E-02 -1.25E-02 1.56E-01
94 singlet -71.994605 3.44 27773 360.062 2.75E-03 9.54E-02 -1.19E-01 9.61E-02 1.80E-01
95 singlet -71.994084 3.46 27888 358.586 4.69E-03 -8.77E-02 1.83E-01 -1.17E-01 2.35E-01
96 singlet -71.993428 3.48 28032 356.744 4.15E-03 -5.26E-02 2.70E-02 -2.12E-01 2.20E-01
97 singlet -71.993267 3.48 28067 356.297 4.38E-02 2.56E-01 7.34E-02 6.65E-01 7.17E-01
98 singlet -71.992253 3.51 28289 353.493 1.13E-03 1.65E-02 5.85E-02 9.74E-02 1.14E-01
99 singlet -71.990810 3.55 28606 349.578 2.44E-04 -2.98E-02 1.30E-02 -4.18E-02 5.30E-02
100 singlet -71.990582 3.55 28656 348.969 2.11E-03 1.11E-01 -6.77E-02 -8.50E-02 1.55E-01
101 singlet -71.990299 3.56 28718 348.214 6.75E-03 2.71E-01 -5.86E-02 -1.43E-02 2.78E-01
102 singlet -71.989951 3.57 28795 347.290 4.70E-05 2.28E-02 -3.93E-03 -1.35E-03 2.32E-02
103 singlet -71.989879 3.57 28810 347.100 1.86E-04 -1.36E-02 -1.16E-02 -4.25E-02 4.61E-02
104 singlet -71.989258 3.59 28947 345.465 1.96E-03 -1.38E-01 -3.92E-02 -3.91E-02 1.49E-01
105 singlet -71.988722 3.60 29064 344.067 1.24E-03 7.83E-02 8.67E-02 -2.21E-02 1.18E-01
106 singlet -71.988044 3.62 29213 342.315 3.25E-02 -5.83E-01 1.63E-01 -1.24E-02 6.05E-01
107 singlet -71.987551 3.64 29321 341.051 4.43E-04 -4.86E-02 4.61E-02 -2.21E-02 7.05E-02
108 singlet -71.987282 3.64 29380 340.367 3.29E-03 -1.70E-01 -6.85E-02 -5.51E-02 1.92E-01
109 singlet -71.987118 3.65 29416 339.949 2.59E-03 -9.99E-02 -1.36E-01 -1.81E-02 1.70E-01
110 singlet -71.986899 3.65 29464 339.396 1.07E-03 1.03E-01 3.06E-02 -1.64E-02 1.09E-01
111 singlet -71.986451 3.67 29563 338.267 3.24E-03 -1.87E-01 2.79E-02 1.00E-02 1.90E-01
112 singlet -71.986071 3.68 29646 337.314 4.93E-03 -8.70E-02 -2.16E-01 1.71E-02 2.34E-01
113 singlet -71.985876 3.68 29689 336.828 5.57E-03 1.69E-01 -4.49E-03 -1.82E-01 2.48E-01
114 singlet -71.985715 3.69 29724 336.428 7.40E-03 1.52E-01 -1.53E-01 -1.87E-01 2.86E-01
115 singlet -71.985440 3.69 29785 335.745 4.89E-03 1.01E-01 -5.15E-02 -2.03E-01 2.32E-01
116 singlet -71.985392 3.69 29795 335.628 1.69E-02 3.66E-01 -8.30E-02 -2.15E-01 4.33E-01
117 singlet -71.985024 3.70 29876 334.721 6.00E-03 -2.35E-02 -1.97E-01 -1.63E-01 2.57E-01
118 singlet -71.984997 3.70 29882 334.653 1.96E-03 -6.09E-02 1.08E-02 1.33E-01 1.47E-01
119 singlet -71.984572 3.72 29975 333.612 4.75E-03 1.76E-01 6.75E-02 -1.28E-01 2.28E-01
120 singlet -71.984451 3.72 30002 333.317 4.20E-04 4.10E-02 3.26E-02 4.32E-02 6.79E-02
121 singlet -71.983913 3.73 30120 332.011 7.29E-03 -2.35E-01 8.87E-02 -1.27E-01 2.82E-01
122 singlet -71.983766 3.74 30152 331.656 1.13E-02 -3.25E-01 4.43E-02 1.28E-01 3.52E-01
123 singlet -71.983436 3.75 30224 330.861 2.43E-02 4.90E-01 -1.14E-01 1.05E-01 5.14E-01
124 singlet -71.983162 3.75 30285 330.205 1.71E-03 1.10E-01 -4.71E-02 -6.52E-02 1.36E-01
125 singlet -71.982880 3.76 30346 329.531 3.86E-04 -5.97E-02 1.44E-02 2.05E-02 6.48E-02
126 singlet -71.982370 3.78 30459 328.318 4.62E-03 -1.63E-01 1.50E-01 -2.47E-02 2.23E-01
127 singlet -71.981906 3.79 30560 327.225 1.03E-02 -2.75E-01 -7.31E-02 1.74E-01 3.34E-01
128 singlet -71.981605 3.80 30626 326.519 2.08E-03 -1.44E-01 -3.37E-02 1.72E-02 1.49E-01
129 singlet -71.981043 3.81 30750 325.209 3.48E-03 -2.94E-02 9.55E-02 -1.65E-01 1.93E-01
130 singlet -71.980567 3.83 30854 324.108 3.94E-04 -1.04E-02 3.22E-02 5.52E-02 6.48E-02
131 singlet -71.980096 3.84 30958 323.026 3.08E-03 -1.17E-01 5.96E-02 1.24E-01 1.81E-01
132 singlet -71.979766 3.85 31030 322.271 2.16E-03 -8.11E-02 -1.27E-01 -9.06E-03 1.51E-01
133 singlet -71.979526 3.85 31083 321.727 1.90E-02 -2.09E-01 4.17E-02 3.95E-01 4.49E-01
134 singlet -71.979191 3.86 31156 320.966 3.10E-02 -2.87E-02 -1.65E-01 -5.48E-01 5.73E-01
135 singlet -71.978989 3.87 31200 320.511 7.92E-04 7.15E-02 3.23E-02 4.68E-02 9.14E-02
136 singlet -71.978707 3.88 31262 319.876 7.70E-04 4.62E-02 -5.60E-02 -5.31E-02 9.00E-02
137 singlet -71.978488 3.88 31310 319.386 6.09E-03 -2.27E-01 -2.75E-02 -1.08E-01 2.53E-01
138 singlet -71.977707 3.90 31482 317.645 1.07E-02 -1.35E-01 1.39E-01 2.72E-01 3.34E-01
139 singlet -71.977273 3.92 31577 316.688 8.76E-03 2.62E-01 1.32E-01 -6.97E-02 3.02E-01
140 singlet -71.976692 3.93 31705 315.414 1.28E-02 -3.65E-01 1.66E-02 -1.09E-02 3.65E-01
141 singlet -71.976521 3.94 31742 315.043 1.32E-03 1.08E-01 4.11E-02 1.56E-02 1.17E-01
142 singlet -71.976380 3.94 31773 314.735 5.07E-03 -1.54E-01 7.80E-02 1.50E-01 2.29E-01
143 singlet -71.976151 3.95 31823 314.237 3.87E-03 1.50E-01 -3.24E-02 1.27E-01 2.00E-01
144 singlet -71.975559 3.96 31953 312.959 2.52E-03 -1.31E-02 -1.60E-01 9.12E-03 1.61E-01
145 singlet -71.975411 3.97 31986 312.641 5.36E-05 1.97E-02 -1.25E-02 -2.19E-03 2.34E-02
146 singlet -71.974777 3.98 32125 311.288 2.56E-04 -4.99E-02 9.56E-03 -6.28E-03 5.12E-02
147 singlet -71.974594 3.99 32165 310.898 2.37E-03 1.48E-01 2.67E-02 3.98E-02 1.55E-01
148 singlet -71.974270 4.00 32236 310.214 4.57E-03 2.04E-01 3.29E-02 -6.09E-02 2.16E-01
149 singlet -71.974127 4.00 32268 309.911 1.76E-02 3.81E-01 -2.62E-02 -1.82E-01 4.23E-01
150 singlet -71.973499 4.02 32405 308.594 3.96E-02 5.50E-01 -2.06E-01 2.39E-01 6.34E-01
151 singlet -71.973060 4.03 32502 307.680 7.14E-03 1.47E-01 2.25E-01 -7.70E-03 2.69E-01
152 singlet -71.972644 4.04 32593 306.816 4.46E-02 5.94E-01 -1.73E-01 2.58E-01 6.71E-01
153 singlet -71.972284 4.05 32672 306.075 1.77E-02 3.34E-01 -8.53E-02 2.44E-01 4.22E-01
154 singlet -71.971734 4.07 32793 304.948 8.79E-03 2.55E-01 -1.02E-01 -1.12E-01 2.97E-01
155 singlet -71.971381 4.08 32870 304.228 8.08E-04 7.25E-02 -4.87E-03 -5.29E-02 8.99E-02
156 singlet -71.971082 4.08 32936 303.623 3.38E-03 1.60E-01 -3.02E-02 8.35E-02 1.83E-01
157 singlet -71.970608 4.10 33040 302.668 1.17E-01 -6.04E-01 2.82E-01 8.50E-01 1.08
158 singlet -71.970081 4.11 33156 301.612 1.23E-05 9.76E-03 4.61E-03 2.51E-03 1.09E-02
159 singlet -71.970020 4.11 33169 301.491 4.98E-04 -5.55E-02 1.64E-02 -3.99E-02 7.03E-02
160 singlet -71.969651 4.12 33250 300.755 5.56E-02 5.22E-01 -1.97E-01 -4.88E-01 7.42E-01
161 singlet -71.969120 4.14 33367 299.704 1.90E-02 4.23E-01 5.55E-02 -7.14E-02 4.33E-01
162 singlet -71.968944 4.14 33405 299.359 1.29E-01 -9.93E-01 5.05E-01 1.77E-01 1.12
163 singlet -71.968321 4.16 33542 298.138 2.36E-02 -3.47E-01 1.51E-01 -2.97E-01 4.81E-01
164 singlet -71.967571 4.18 33706 296.682 2.72E-02 -4.73E-01 2.35E-02 2.03E-01 5.16E-01
165 singlet -71.967428 4.18 33738 296.407 6.43E-04 -7.51E-02 2.31E-02 9.66E-03 7.92E-02
166 singlet -71.967308 4.19 33764 296.174 1.00E-02 1.81E-01 -1.13E-01 2.28E-01 3.13E-01
167 singlet -71.967032 4.19 33825 295.644 8.95E-02 8.09E-01 -2.45E-01 -3.94E-01 9.33E-01
168 singlet -71.966800 4.20 33876 295.200 1.01E-02 2.64E-01 1.69E-01 -3.38E-03 3.14E-01
169 singlet -71.966624 4.20 33914 294.863 2.09E-03 5.92E-02 2.86E-02 -1.26E-01 1.42E-01
170 singlet -71.966481 4.21 33946 294.591 6.79E-03 6.79E-02 -7.20E-02 2.36E-01 2.56E-01
171 singlet -71.966225 4.22 34002 294.104 6.03E-03 6.90E-02 4.13E-02 2.28E-01 2.41E-01
172 singlet -71.965823 4.23 34090 293.343 5.64E-03 2.32E-01 -1.58E-02 1.89E-02 2.33E-01
173 singlet -71.965324 4.24 34200 292.404 7.66E-04 -3.73E-02 6.65E-02 3.93E-02 8.59E-02
174 singlet -71.964857 4.25 34302 291.531 9.47E-03 -1.34E-01 2.11E-02 -2.68E-01 3.01E-01
175 singlet -71.964613 4.26 34356 291.077 5.88E-02 -7.13E-01 2.33E-01 -5.40E-03 7.51E-01
176 singlet -71.964181 4.27 34450 290.275 9.05E-03 2.04E-01 -1.29E-01 -1.66E-01 2.94E-01
177 singlet -71.963872 4.28 34518 289.704 1.47E-02 -2.85E-01 2.40E-01 4.21E-02 3.75E-01
178 singlet -71.963087 4.30 34691 288.265 1.34E-02 7.99E-02 2.85E-01 1.98E-01 3.57E-01
179 singlet -71.962945 4.30 34722 288.008 6.03E-03 1.08E-01 -1.34E-01 1.65E-01 2.39E-01
180 singlet -71.962721 4.31 34771 287.600 2.65E-02 3.48E-02 -2.68E-01 -4.21E-01 5.01E-01
181 singlet -71.962356 4.32 34851 286.939 3.45E-02 -5.28E-01 6.13E-02 2.07E-01 5.71E-01
182 singlet -71.962171 4.33 34892 286.604 8.51E-03 2.19E-01 1.79E-01 1.55E-02 2.83E-01
183 singlet -71.961763 4.34 34981 285.872 8.75E-03 1.78E-01 1.01E-01 -2.01E-01 2.87E-01
184 singlet -71.961146 4.35 35117 284.769 5.89E-02 1.32E-01 -3.40E-01 -6.47E-01 7.43E-01
185 singlet -71.960725 4.37 35209 284.022 9.49E-02 2.39E-02 -2.35E-02 9.41E-01 9.42E-01
186 singlet -71.960265 4.38 35310 283.209 4.11E-03 -1.57E-01 7.23E-02 9.22E-02 1.95E-01
187 singlet -71.960116 4.38 35343 282.947 2.74E-03 -8.35E-02 1.26E-01 4.99E-02 1.59E-01
188 singlet -71.959746 4.39 35424 282.298 2.64E-03 -3.24E-02 1.01E-02 1.52E-01 1.56E-01
189 singlet -71.959440 4.40 35491 281.764 4.20E-02 -3.05E-01 -1.70E-01 -5.16E-01 6.24E-01
190 singlet -71.959322 4.40 35517 281.558 6.13E-02 7.21E-01 -2.13E-01 4.58E-02 7.54E-01
191 singlet -71.958447 4.43 35709 280.045 1.58E-01 -2.13E-01 3.11E-01 1.14 1.20
192 singlet -71.958127 4.44 35779 279.496 9.19E-03 -2.34E-02 2.47E-01 -1.51E-01 2.90E-01
193 singlet -71.958117 4.44 35781 279.477 6.65E-04 3.96E-02 4.96E-03 -6.72E-02 7.82E-02
194 singlet -71.957809 4.44 35849 278.950 5.76E-02 1.21E-01 -1.65E-01 -6.98E-01 7.27E-01
195 singlet -71.957351 4.46 35950 278.170 2.44E-02 -2.88E-02 1.32E-02 4.72E-01 4.73E-01
196 singlet -71.957196 4.46 35983 277.908 4.48E-02 -1.08E-02 8.20E-02 6.35E-01 6.40E-01
197 singlet -71.957078 4.46 36009 277.708 1.33E-03 -1.37E-02 -9.92E-02 4.68E-02 1.10E-01
198 singlet -71.956130 4.49 36217 276.113 2.80E-03 -9.16E-02 -1.28E-01 -2.12E-02 1.59E-01
199 singlet -71.955679 4.50 36316 275.360 1.78E-02 2.27E-01 8.04E-02 3.22E-01 4.02E-01
200 singlet -71.955109 4.52 36442 274.415 2.54E-02 4.37E-01 -1.94E-01 3.12E-02 4.79E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.78Osc. strength : 2.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 6.1106 101a 7.2767 98.88

2 singlet∆E (eV): 0.91Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.2801 102a 7.5920 1.4
100a 6.1106 102a 7.5920 96.34

3 singlet∆E (eV): 1.01Osc. strength : 1.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.9491 101a 7.2767 99.35

4 singlet∆E (eV): 1.08Osc. strength : 3.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 101a 7.2767 2.36
98a 5.8218 101a 7.2767 94.6
100a 6.1106 103a 7.7547 2.14

5 singlet∆E (eV): 1.10Osc. strength : 3.03E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 101a 7.2767 96.79
98a 5.8218 101a 7.2767 2.54

6 singlet∆E (eV): 1.15Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.9491 102a 7.5920 99.38

7 singlet∆E (eV): 1.20Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.8218 101a 7.2767 1.85
98a 5.8218 102a 7.5920 1.02
100a 6.1106 103a 7.7547 94.73

8 singlet∆E (eV): 1.23Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 102a 7.5920 1.18
97a 5.8023 102a 7.5920 10
98a 5.8218 102a 7.5920 86.19
100a 6.1106 103a 7.7547 1.12

9 singlet∆E (eV): 1.34Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 102a 7.5920 88.26
98a 5.8218 102a 7.5920 10.6

10 singlet∆E (eV): 1.39Osc. strength : 1.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.9491 103a 7.7547 98.61

11 singlet∆E (eV): 1.56Osc. strength : 1.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.2801 101a 7.2767 3.21
97a 5.8023 103a 7.7547 5.19
98a 5.8218 103a 7.7547 89.05
100a 6.1106 103a 7.7547 1.08

12 singlet∆E (eV): 1.63Osc. strength : 2.70E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 101a 7.2767 2.1
96a 5.2801 101a 7.2767 93.38
98a 5.8218 103a 7.7547 3.7

13 singlet∆E (eV): 1.64Osc. strength : 6.94E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 103a 7.7547 93.74
98a 5.8218 103a 7.7547 4.83

14 singlet∆E (eV): 1.72Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 102a 7.5920 1.31
96a 5.2801 102a 7.5920 96.19
100a 6.1106 102a 7.5920 1.44

15 singlet∆E (eV): 1.74Osc. strength : 1.68E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 101a 7.2767 96.73
96a 5.2801 101a 7.2767 2.22

16 singlet∆E (eV): 1.85Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 102a 7.5920 95.98
96a 5.2801 102a 7.5920 1.15

17 singlet∆E (eV): 1.86Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.8218 104a 8.4873 7.46
100a 6.1106 104a 8.4873 90.4

18 singlet∆E (eV): 1.97Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.8218 105a 8.6558 1.77
100a 6.1106 105a 8.6558 89.02
100a 6.1106 106a 8.7323 3.78
100a 6.1106 109a 9.1308 1.79

19 singlet∆E (eV): 2.03Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 103a 7.7547 1.58
96a 5.2801 103a 7.7547 95.65

20 singlet∆E (eV): 2.06Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 104a 8.4873 70.19
97a 5.8023 105a 8.6558 1.18
97a 5.8023 107a 8.9797 11.48
97a 5.8023 108a 9.0326 2.14
97a 5.8023 109a 9.1308 1.57
98a 5.8218 104a 8.4873 9.44
98a 5.8218 107a 8.9797 1.63

21 singlet∆E (eV): 2.07Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.6781 101a 7.2767 3.08
94a 4.8248 101a 7.2767 95.3

22 singlet∆E (eV): 2.08Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.9491 105a 8.6558 66.83
99a 5.9491 106a 8.7323 2.64
99a 5.9491 107a 8.9797 1.93
99a 5.9491 108a 9.0326 4.13
99a 5.9491 109a 9.1308 18.37
99a 5.9491 110a 9.2825 3.7

23 singlet∆E (eV): 2.12Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 104a 8.4873 9.57
98a 5.8218 104a 8.4873 60.91
98a 5.8218 105a 8.6558 1.36
98a 5.8218 107a 8.9797 3.85
99a 5.9491 104a 8.4873 1.96
100a 6.1106 104a 8.4873 7.9
100a 6.1106 106a 8.7323 2.02
100a 6.1106 107a 8.9797 6.17
100a 6.1106 108a 9.0326 1.19

24 singlet∆E (eV): 2.14Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.8218 104a 8.4873 3.79
98a 5.8218 107a 8.9797 1.18
98a 5.8218 108a 9.0326 1.32
100a 6.1106 105a 8.6558 3.01
100a 6.1106 106a 8.7323 84.76
100a 6.1106 109a 9.1308 1.38

25 singlet∆E (eV): 2.14Osc. strength : 2.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.8218 104a 8.4873 1.35
99a 5.9491 104a 8.4873 95.66

26 singlet∆E (eV): 2.15Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 102a 7.5920 2.51
93a 4.6781 102a 7.5920 4.68
94a 4.8248 102a 7.5920 90.37

27 singlet∆E (eV): 2.20Osc. strength : 5.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 101a 7.2767 8.5
93a 4.6781 101a 7.2767 84.76
94a 4.8248 101a 7.2767 2.59
95a 5.1025 103a 7.7547 1.95

28 singlet∆E (eV): 2.21Osc. strength : 7.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 101a 7.2767 1.08
92a 4.6317 101a 7.2767 83.12
93a 4.6781 101a 7.2767 9.84
95a 5.1025 103a 7.7547 1.61

29 singlet∆E (eV): 2.21Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 101a 7.2767 2.74
98a 5.8218 104a 8.4873 7.45
98a 5.8218 105a 8.6558 6.62
98a 5.8218 106a 8.7323 2.4
98a 5.8218 107a 8.9797 3.25
98a 5.8218 109a 9.1308 8.09
99a 5.9491 105a 8.6558 1.84
99a 5.9491 109a 9.1308 1.39
100a 6.1106 105a 8.6558 2.58
100a 6.1106 107a 8.9797 8.76

30 singlet∆E (eV): 2.23Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 102a 7.5920 20.95
93a 4.6781 102a 7.5920 39.81
94a 4.8248 102a 7.5920 5.11
97a 5.8023 104a 8.4873 3.03
97a 5.8023 105a 8.6558 1.25
97a 5.8023 106a 8.7323 1.57
97a 5.8023 107a 8.9797 6.96
97a 5.8023 108a 9.0326 2.22
97a 5.8023 109a 9.1308 1.56
98a 5.8218 104a 8.4873 1.46

31 singlet∆E (eV): 2.24Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 102a 7.5920 7.68
93a 4.6781 102a 7.5920 16.43
94a 4.8248 102a 7.5920 2.12
97a 5.8023 104a 8.4873 10.5
97a 5.8023 105a 8.6558 4.44
97a 5.8023 106a 8.7323 5.37
97a 5.8023 107a 8.9797 22.69
97a 5.8023 108a 9.0326 6.84
97a 5.8023 109a 9.1308 5.5
98a 5.8218 104a 8.4873 1.55

32 singlet∆E (eV): 2.25Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 102a 7.5920 1.56
93a 4.6781 102a 7.5920 3.35
95a 5.1025 103a 7.7547 2.73
97a 5.8023 107a 8.9797 1.59
99a 5.9491 105a 8.6558 15.56
99a 5.9491 106a 8.7323 11.24
99a 5.9491 108a 9.0326 13.95
99a 5.9491 109a 9.1308 28.97
99a 5.9491 110a 9.2825 9.33
100a 6.1106 107a 8.9797 1.85

33 singlet∆E (eV): 2.25Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 101a 7.2767 2.17
95a 5.1025 103a 7.7547 83.56
96a 5.2801 103a 7.7547 1.46
99a 5.9491 109a 9.1308 1.64
100a 6.1106 109a 9.1308 2.77

34 singlet∆E (eV): 2.27Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 103a 7.7547 5.92
97a 5.8023 104a 8.4873 2.39
97a 5.8023 105a 8.6558 1.18
97a 5.8023 106a 8.7323 1.48
97a 5.8023 107a 8.9797 8.05
97a 5.8023 108a 9.0326 2.78
98a 5.8218 104a 8.4873 4.08
98a 5.8218 107a 8.9797 12.62
98a 5.8218 108a 9.0326 5.29
98a 5.8218 110a 9.2825 2.06

35 singlet∆E (eV): 2.37Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 102a 7.5920 1.23
92a 4.6317 102a 7.5920 62.75
93a 4.6781 102a 7.5920 33.48

36 singlet∆E (eV): 2.38Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 105a 8.6558 3.67
98a 5.8218 105a 8.6558 72.25
98a 5.8218 106a 8.7323 1.36
98a 5.8218 107a 8.9797 2.07
98a 5.8218 109a 9.1308 2.44
99a 5.9491 106a 8.7323 1.72
100a 6.1106 108a 9.0326 9.5
100a 6.1106 110a 9.2825 2

37 singlet∆E (eV): 2.38Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 101a 7.2767 12.09
99a 5.9491 105a 8.6558 9.22
99a 5.9491 106a 8.7323 68.21
99a 5.9491 109a 9.1308 2.96
99a 5.9491 110a 9.2825 3.5

38 singlet∆E (eV): 2.39Osc. strength : 3.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 101a 7.2767 1.65
90a 4.4708 101a 7.2767 2.16
91a 4.4911 101a 7.2767 81.03
92a 4.6317 101a 7.2767 1.59
99a 5.9491 105a 8.6558 1.19
99a 5.9491 106a 8.7323 9.9

39 singlet∆E (eV): 2.40Osc. strength : 2.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 101a 7.2767 94.19
91a 4.4911 101a 7.2767 1.82

40 singlet∆E (eV): 2.41Osc. strength : 2.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 101a 7.2767 2.08
98a 5.8218 105a 8.6558 5.33
98a 5.8218 106a 8.7323 14.69
100a 6.1106 107a 8.9797 30.54
100a 6.1106 108a 9.0326 30.39
100a 6.1106 109a 9.1308 7.15
100a 6.1106 110a 9.2825 3.02

41 singlet∆E (eV): 2.44Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 105a 8.6558 67.2
97a 5.8023 106a 8.7323 7.62
97a 5.8023 107a 8.9797 6.28
97a 5.8023 109a 9.1308 6.12
97a 5.8023 110a 9.2825 3.35
98a 5.8218 105a 8.6558 3.33
98a 5.8218 106a 8.7323 2.28

42 singlet∆E (eV): 2.45Osc. strength : 8.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 106a 8.7323 3.94
98a 5.8218 105a 8.6558 1.23
98a 5.8218 106a 8.7323 62.52
98a 5.8218 107a 8.9797 2.67
98a 5.8218 109a 9.1308 1.59
98a 5.8218 110a 9.2825 1.28
100a 6.1106 107a 8.9797 3.55
100a 6.1106 108a 9.0326 10.36
100a 6.1106 109a 9.1308 5.41
100a 6.1106 110a 9.2825 3.43

43 singlet∆E (eV): 2.48Osc. strength : 8.91E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 101a 7.2767 1.2
93a 4.6781 103a 7.7547 1.03
94a 4.8248 103a 7.7547 94.78

44 singlet∆E (eV): 2.49Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 102a 7.5920 1.76
90a 4.4708 102a 7.5920 67.89
91a 4.4911 102a 7.5920 27.28

45 singlet∆E (eV): 2.50Osc. strength : 1.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 105a 8.6558 17.08
97a 5.8023 106a 8.7323 72.02
97a 5.8023 107a 8.9797 1.27
97a 5.8023 109a 9.1308 1.12
97a 5.8023 110a 9.2825 2.07
98a 5.8218 106a 8.7323 3.61

46 singlet∆E (eV): 2.53Osc. strength : 6.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 102a 7.5920 27.66
91a 4.4911 102a 7.5920 67.59
92a 4.6317 102a 7.5920 1.42

47 singlet∆E (eV): 2.55Osc. strength : 4.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 101a 7.2767 93.59
91a 4.4911 101a 7.2767 2.03
94a 4.8248 103a 7.7547 1.26

48 singlet∆E (eV): 2.61Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 107a 8.9797 1.1
98a 5.8218 106a 8.7323 3.26
98a 5.8218 107a 8.9797 11.6
98a 5.8218 108a 9.0326 1.57
98a 5.8218 109a 9.1308 5.5
100a 6.1106 107a 8.9797 21.01
100a 6.1106 108a 9.0326 19.08
100a 6.1106 110a 9.2825 30.11

49 singlet∆E (eV): 2.63Osc. strength : 2.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 103a 7.7547 22.03
93a 4.6781 103a 7.7547 70.23
99a 5.9491 107a 8.9797 2.26
99a 5.9491 108a 9.0326 1.48

50 singlet∆E (eV): 2.64Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 102a 7.5920 94.43
90a 4.4708 102a 7.5920 1.08

51 singlet∆E (eV): 2.64Osc. strength : 6.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 103a 7.7547 1.01
93a 4.6781 103a 7.7547 3
99a 5.9491 107a 8.9797 53.35
99a 5.9491 108a 9.0326 35.61
99a 5.9491 109a 9.1308 3.85

52 singlet∆E (eV): 2.66Osc. strength : 3.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.2801 104a 8.4873 94.22

53 singlet∆E (eV): 2.70Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.2801 104a 8.4873 1.64
97a 5.8023 107a 8.9797 2.78
98a 5.8218 106a 8.7323 1.47
98a 5.8218 107a 8.9797 37.05
98a 5.8218 108a 9.0326 3.15
98a 5.8218 109a 9.1308 2.3
100a 6.1106 107a 8.9797 3.6
100a 6.1106 109a 9.1308 17.13
100a 6.1106 110a 9.2825 26

54 singlet∆E (eV): 2.73Osc. strength : 5.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 103a 7.7547 6.07
92a 4.6317 103a 7.7547 69.1
93a 4.6781 103a 7.7547 21.18
94a 4.8248 103a 7.7547 1.12

55 singlet∆E (eV): 2.75Osc. strength : 3.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.8218 108a 9.0326 2.61
99a 5.9491 106a 8.7323 1.09
99a 5.9491 107a 8.9797 36.14
99a 5.9491 108a 9.0326 37.47
99a 5.9491 109a 9.1308 7.19
99a 5.9491 110a 9.2825 11.61

56 singlet∆E (eV): 2.76Osc. strength : 5.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 108a 9.0326 4.2
98a 5.8218 106a 8.7323 1.08
98a 5.8218 107a 8.9797 3.03
98a 5.8218 108a 9.0326 61.3
98a 5.8218 109a 9.1308 1.98
99a 5.9491 107a 8.9797 1.84
99a 5.9491 108a 9.0326 1.55
100a 6.1106 107a 8.9797 1.17
100a 6.1106 109a 9.1308 9.55
100a 6.1106 110a 9.2825 6.46

57 singlet∆E (eV): 2.80Osc. strength : 9.40E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 103a 7.7547 73.36
92a 4.6317 103a 7.7547 2.94
93a 4.6781 103a 7.7547 1.34
97a 5.8023 107a 8.9797 6.39
97a 5.8023 108a 9.0326 9.62
97a 5.8023 109a 9.1308 2.01
98a 5.8218 108a 9.0326 1.34

58 singlet∆E (eV): 2.80Osc. strength : 1.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 103a 7.7547 18.59
92a 4.6317 103a 7.7547 1.16
97a 5.8023 107a 8.9797 24.13
97a 5.8023 108a 9.0326 38.93
97a 5.8023 109a 9.1308 8.48
97a 5.8023 110a 9.2825 1.78
98a 5.8218 107a 8.9797 1.79
98a 5.8218 108a 9.0326 2.22

59 singlet∆E (eV): 2.84Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 104a 8.4873 75.72
96a 5.2801 105a 8.6558 14.23
98a 5.8218 107a 8.9797 1.09
98a 5.8218 109a 9.1308 2.9
100a 6.1106 110a 9.2825 1.39

60 singlet∆E (eV): 2.84Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 104a 8.4873 20.63
96a 5.2801 105a 8.6558 56.23
98a 5.8218 108a 9.0326 2.01
98a 5.8218 109a 9.1308 9.32
98a 5.8218 110a 9.2825 1.58
100a 6.1106 110a 9.2825 3.86

61 singlet∆E (eV): 2.88Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.2801 105a 8.6558 20.38
96a 5.2801 106a 8.7323 7.31
97a 5.8023 109a 9.1308 2.44
98a 5.8218 107a 8.9797 2.41
98a 5.8218 108a 9.0326 4.46
98a 5.8218 109a 9.1308 42.6
98a 5.8218 110a 9.2825 5.21
100a 6.1106 108a 9.0326 1.29
100a 6.1106 110a 9.2825 8.69

62 singlet∆E (eV): 2.90Osc. strength : 1.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 103a 7.7547 96.64
96a 5.2801 106a 8.7323 1.31

63 singlet∆E (eV): 2.91Osc. strength : 6.59E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.9491 107a 8.9797 2.31
99a 5.9491 109a 9.1308 28.74
99a 5.9491 110a 9.2825 63.72

64 singlet∆E (eV): 2.93Osc. strength : 2.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.2801 106a 8.7323 2.31
97a 5.8023 108a 9.0326 9.32
97a 5.8023 109a 9.1308 9.64
97a 5.8023 110a 9.2825 4.58
98a 5.8218 109a 9.1308 1.78
100a 6.1106 111a 9.5521 66.07

65 singlet∆E (eV): 2.93Osc. strength : 4.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 105a 8.6558 1.01
97a 5.8023 106a 8.7323 2.38
97a 5.8023 107a 8.9797 2.31
97a 5.8023 108a 9.0326 17.8
97a 5.8023 109a 9.1308 29.92
97a 5.8023 110a 9.2825 11.83
98a 5.8218 108a 9.0326 3.36
98a 5.8218 109a 9.1308 1.05
98a 5.8218 110a 9.2825 1.01
99a 5.9491 110a 9.2825 1.26

66 singlet∆E (eV): 2.96Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 105a 8.6558 41.19
96a 5.2801 105a 8.6558 1.53
96a 5.2801 106a 8.7323 26.63
96a 5.2801 109a 9.1308 1.25
98a 5.8218 109a 9.1308 2.79
98a 5.8218 110a 9.2825 13.7
100a 6.1106 109a 9.1308 1.33
100a 6.1106 110a 9.2825 1.8
100a 6.1106 111a 9.5521 2.16

67 singlet∆E (eV): 2.99Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 105a 8.6558 49.26
95a 5.1025 106a 8.7323 1.18
96a 5.2801 105a 8.6558 1.63
96a 5.2801 106a 8.7323 31.8
98a 5.8218 109a 9.1308 2.22
98a 5.8218 110a 9.2825 5.78

68 singlet∆E (eV): 3.01Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 105a 8.6558 1.35
96a 5.2801 105a 8.6558 1.23
96a 5.2801 106a 8.7323 24.99
96a 5.2801 109a 9.1308 3.63
97a 5.8023 110a 9.2825 3.98
98a 5.8218 108a 9.0326 1.04
98a 5.8218 109a 9.1308 1.09
98a 5.8218 110a 9.2825 50.96
100a 6.1106 109a 9.1308 2.8
100a 6.1106 110a 9.2825 1.43

69 singlet∆E (eV): 3.07Osc. strength : 8.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 103a 7.7547 83.02
95a 5.1025 106a 8.7323 9.53
100a 6.1106 112a 9.7401 3.66

70 singlet∆E (eV): 3.07Osc. strength : 7.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 103a 7.7547 5.6
100a 6.1106 112a 9.7401 88.63

71 singlet∆E (eV): 3.09Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 103a 7.7547 8.82
95a 5.1025 106a 8.7323 75.56
95a 5.1025 107a 8.9797 1.37
95a 5.1025 110a 9.2825 1.11
96a 5.2801 107a 8.9797 2.4
100a 6.1106 112a 9.7401 2.54

72 singlet∆E (eV): 3.11Osc. strength : 1.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 109a 9.1308 24.82
97a 5.8023 110a 9.2825 65.61
98a 5.8218 109a 9.1308 1.88
98a 5.8218 110a 9.2825 4.53

73 singlet∆E (eV): 3.12Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 104a 8.4873 10.04
92a 4.6317 104a 8.4873 7.74
93a 4.6781 104a 8.4873 11.6
94a 4.8248 104a 8.4873 65.74

74 singlet∆E (eV): 3.15Osc. strength : 2.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.9491 111a 9.5521 96.21

75 singlet∆E (eV): 3.21Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 104a 8.4873 1.04
92a 4.6317 105a 8.6558 5.05
93a 4.6781 104a 8.4873 2.4
93a 4.6781 105a 8.6558 2.17
94a 4.8248 105a 8.6558 67.12
94a 4.8248 106a 8.7323 5.48
95a 5.1025 105a 8.6558 1.11
95a 5.1025 106a 8.7323 2.01
96a 5.2801 108a 9.0326 2.62
100a 6.1106 113a 9.9051 2.76

76 singlet∆E (eV): 3.22Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 104a 8.4873 3.59
91a 4.4911 104a 8.4873 1.51
92a 4.6317 104a 8.4873 1.81
93a 4.6781 104a 8.4873 11.62
94a 4.8248 104a 8.4873 9.82
96a 5.2801 107a 8.9797 28.51
96a 5.2801 108a 9.0326 30.64
98a 5.8218 111a 9.5521 3.8
99a 5.9491 112a 9.7401 1.2
100a 6.1106 113a 9.9051 1.29

77 singlet∆E (eV): 3.22Osc. strength : 6.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 104a 8.4873 2.29
91a 4.4911 104a 8.4873 3.16
92a 4.6317 104a 8.4873 6.09
93a 4.6781 104a 8.4873 35.36
94a 4.8248 104a 8.4873 12.95
94a 4.8248 105a 8.6558 6.47
96a 5.2801 107a 8.9797 9.8
96a 5.2801 108a 9.0326 15.57
99a 5.9491 112a 9.7401 2.2

78 singlet∆E (eV): 3.24Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.8248 105a 8.6558 2.03
95a 5.1025 106a 8.7323 2.29
95a 5.1025 107a 8.9797 5.75
95a 5.1025 109a 9.1308 2.22
96a 5.2801 107a 8.9797 30.11
96a 5.2801 108a 9.0326 6.96
96a 5.2801 109a 9.1308 4.37
97a 5.8023 111a 9.5521 1.15
98a 5.8218 109a 9.1308 3.36
98a 5.8218 111a 9.5521 15.99

79 singlet∆E (eV): 3.26Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.8248 105a 8.6558 1.67
95a 5.1025 106a 8.7323 1.58
95a 5.1025 107a 8.9797 1.87
95a 5.1025 109a 9.1308 1.54
96a 5.2801 107a 8.9797 6.91
96a 5.2801 108a 9.0326 18.25
96a 5.2801 109a 9.1308 5.34
98a 5.8218 111a 9.5521 4.05
99a 5.9491 112a 9.7401 3.68
100a 6.1106 113a 9.9051 48.13

80 singlet∆E (eV): 3.27Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 104a 8.4873 6.23
92a 4.6317 104a 8.4873 3.04
93a 4.6781 104a 8.4873 1.86
95a 5.1025 107a 8.9797 2.34
96a 5.2801 108a 9.0326 2.43
96a 5.2801 109a 9.1308 10.95
97a 5.8023 111a 9.5521 3.46
98a 5.8218 110a 9.2825 2.81
98a 5.8218 111a 9.5521 39.8
98a 5.8218 112a 9.7401 3.24

81 singlet∆E (eV): 3.27Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.6781 104a 8.4873 1.67
94a 4.8248 104a 8.4873 1.88
99a 5.9491 112a 9.7401 82.54
99a 5.9491 118a 10.5162 1.54
100a 6.1106 113a 9.9051 4.1

82 singlet∆E (eV): 3.29Osc. strength : 9.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 104a 8.4873 45.65
91a 4.4911 104a 8.4873 4.08
92a 4.6317 104a 8.4873 22.87
95a 5.1025 107a 8.9797 2.07
97a 5.8023 112a 9.7401 1.09
98a 5.8218 111a 9.5521 16.85
100a 6.1106 113a 9.9051 1.37

83 singlet∆E (eV): 3.31Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 104a 8.4873 4.18
92a 4.6317 104a 8.4873 1.2
92a 4.6317 105a 8.6558 2.58
93a 4.6781 105a 8.6558 5.05
94a 4.8248 105a 8.6558 1.39
95a 5.1025 107a 8.9797 34.34
95a 5.1025 108a 9.0326 1.88
96a 5.2801 108a 9.0326 2.39
96a 5.2801 109a 9.1308 27.38
98a 5.8218 110a 9.2825 1.85

84 singlet∆E (eV): 3.32Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 104a 8.4873 1.19
91a 4.4911 105a 8.6558 2.13
92a 4.6317 105a 8.6558 25.41
92a 4.6317 106a 8.7323 2.31
93a 4.6781 105a 8.6558 37.71
93a 4.6781 106a 8.7323 3.97
94a 4.8248 105a 8.6558 6.32
95a 5.1025 105a 8.6558 1.33
95a 5.1025 107a 8.9797 1.51
95a 5.1025 108a 9.0326 1.22

85 singlet∆E (eV): 3.33Osc. strength : 1.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 101a 7.2767 7.75
88a 3.5192 101a 7.2767 89.46

86 singlet∆E (eV): 3.34Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 104a 8.4873 2.35
92a 4.6317 104a 8.4873 2.97
97a 5.8023 111a 9.5521 81.3
97a 5.8023 112a 9.7401 4.47
98a 5.8218 111a 9.5521 4.82

87 singlet∆E (eV): 3.36Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 104a 8.4873 11.45
91a 4.4911 104a 8.4873 21.03
92a 4.6317 104a 8.4873 22.53
93a 4.6781 104a 8.4873 10.32
94a 4.8248 104a 8.4873 4.81
95a 5.1025 107a 8.9797 1.02
97a 5.8023 111a 9.5521 5.21
97a 5.8023 112a 9.7401 1.44
98a 5.8218 111a 9.5521 1.04
98a 5.8218 112a 9.7401 14.36

88 singlet∆E (eV): 3.38Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 104a 8.4873 8.69
91a 4.4911 104a 8.4873 4.46
92a 4.6317 104a 8.4873 4.13
93a 4.6781 104a 8.4873 3.59
93a 4.6781 105a 8.6558 1.67
95a 5.1025 107a 8.9797 5.49
97a 5.8023 112a 9.7401 4.38
98a 5.8218 112a 9.7401 53.72
100a 6.1106 115a 10.1565 2.12
100a 6.1106 118a 10.5162 1.07

89 singlet∆E (eV): 3.39Osc. strength : 5.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 104a 8.4873 2.96
94a 4.8248 106a 8.7323 3.29
95a 5.1025 107a 8.9797 31.61
95a 5.1025 108a 9.0326 2.6
96a 5.2801 107a 8.9797 8.9
96a 5.2801 108a 9.0326 11.83
96a 5.2801 109a 9.1308 20.44
96a 5.2801 110a 9.2825 4.94
98a 5.8218 112a 9.7401 3.95

90 singlet∆E (eV): 3.41Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 104a 8.4873 47.55
92a 4.6317 104a 8.4873 18.91
92a 4.6317 105a 8.6558 1.54
93a 4.6781 104a 8.4873 14.9
94a 4.8248 106a 8.7323 5.14
95a 5.1025 107a 8.9797 1.08
97a 5.8023 112a 9.7401 3.63
98a 5.8218 112a 9.7401 1.45

91 singlet∆E (eV): 3.42Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 104a 8.4873 5.04
92a 4.6317 105a 8.6558 2.9
93a 4.6781 105a 8.6558 6.68
93a 4.6781 106a 8.7323 2.11
94a 4.8248 105a 8.6558 4.55
94a 4.8248 106a 8.7323 52.23
95a 5.1025 107a 8.9797 3.49
95a 5.1025 108a 9.0326 11.3
97a 5.8023 112a 9.7401 1.98

92 singlet∆E (eV): 3.43Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 104a 8.4873 1.45
95a 5.1025 108a 9.0326 13.9
95a 5.1025 109a 9.1308 3.74
96a 5.2801 110a 9.2825 5.85
97a 5.8023 112a 9.7401 24.37
97a 5.8023 113a 9.9051 1.99
98a 5.8218 112a 9.7401 6.36
98a 5.8218 114a 10.0698 1.47
100a 6.1106 114a 10.0698 26.68
100a 6.1106 115a 10.1565 1.8

93 singlet∆E (eV): 3.43Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.8248 106a 8.7323 7.18
95a 5.1025 108a 9.0326 11.75
95a 5.1025 109a 9.1308 3.02
96a 5.2801 110a 9.2825 2.92
97a 5.8023 111a 9.5521 1.91
97a 5.8023 112a 9.7401 44.31
97a 5.8023 113a 9.9051 1.59
98a 5.8218 112a 9.7401 2.33
100a 6.1106 114a 10.0698 10.9
100a 6.1106 115a 10.1565 1.08

94 singlet∆E (eV): 3.44Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.8248 106a 8.7323 3.41
95a 5.1025 108a 9.0326 33.02
95a 5.1025 109a 9.1308 5.14
96a 5.2801 107a 8.9797 1.84
96a 5.2801 110a 9.2825 2.44
97a 5.8023 112a 9.7401 1.51
98a 5.8218 114a 10.0698 1.58
99a 5.9491 113a 9.9051 1.21
100a 6.1106 114a 10.0698 37.37
100a 6.1106 115a 10.1565 4.92

95 singlet∆E (eV): 3.46Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 102a 7.5920 1.82
99a 5.9491 110a 9.2825 1.05
99a 5.9491 113a 9.9051 86.56
99a 5.9491 116a 10.2889 1.03

96 singlet∆E (eV): 3.48Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 102a 7.5920 9.23
89a 4.2778 105a 8.6558 1.42
92a 4.6317 105a 8.6558 32.38
92a 4.6317 106a 8.7323 2.8
93a 4.6781 105a 8.6558 23.93
93a 4.6781 106a 8.7323 1.19
94a 4.8248 106a 8.7323 10.11
94a 4.8248 107a 8.9797 1.47
94a 4.8248 108a 9.0326 1.48
94a 4.8248 109a 9.1308 1.51

97 singlet∆E (eV): 3.48Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 102a 7.5920 2.7
88a 3.5192 102a 7.5920 82
92a 4.6317 105a 8.6558 3.42
93a 4.6781 105a 8.6558 2.89

98 singlet∆E (eV): 3.51Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 105a 8.6558 3.42
92a 4.6317 106a 8.7323 3.02
93a 4.6781 105a 8.6558 2.66
93a 4.6781 106a 8.7323 2.74
94a 4.8248 106a 8.7323 4.38
95a 5.1025 106a 8.7323 1.47
95a 5.1025 107a 8.9797 1.5
95a 5.1025 108a 9.0326 9.84
95a 5.1025 109a 9.1308 13.11
95a 5.1025 110a 9.2825 1.92

99 singlet∆E (eV): 3.55Osc. strength : 2.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.3029 101a 7.2767 1.92
89a 4.2778 105a 8.6558 1.66
92a 4.6317 105a 8.6558 7.08
92a 4.6317 106a 8.7323 4.86
93a 4.6781 106a 8.7323 58.21
94a 4.8248 106a 8.7323 1.11
95a 5.1025 109a 9.1308 3.88
98a 5.8218 113a 9.9051 5.23
100a 6.1106 115a 10.1565 2.26

100 singlet∆E (eV): 3.55Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 106a 8.7323 10.09
93a 4.6781 106a 8.7323 4.07
95a 5.1025 109a 9.1308 11.02
95a 5.1025 110a 9.2825 1.21
98a 5.8218 113a 9.9051 5.13
100a 6.1106 114a 10.0698 4.96
100a 6.1106 115a 10.1565 42.99
100a 6.1106 116a 10.2889 5.67

101 singlet∆E (eV): 3.56Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 106a 8.7323 16.12
93a 4.6781 105a 8.6558 1.71
95a 5.1025 109a 9.1308 7.43
95a 5.1025 110a 9.2825 1.6
96a 5.2801 109a 9.1308 1.62
96a 5.2801 110a 9.2825 12.26
98a 5.8218 112a 9.7401 1.41
98a 5.8218 113a 9.9051 19.11
100a 6.1106 114a 10.0698 4.38
100a 6.1106 115a 10.1565 25.19

102 singlet∆E (eV): 3.57Osc. strength : 4.70E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 101a 7.2767 1.07
87a 3.3029 101a 7.2767 74.36
92a 4.6317 106a 8.7323 6.38
96a 5.2801 110a 9.2825 2.34
98a 5.8218 113a 9.9051 9.8

103 singlet∆E (eV): 3.57Osc. strength : 1.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.3029 101a 7.2767 18.85
92a 4.6317 106a 8.7323 3.24
93a 4.6781 106a 8.7323 6.15
95a 5.1025 109a 9.1308 3.65
95a 5.1025 110a 9.2825 2.06
96a 5.2801 110a 9.2825 16.31
98a 5.8218 112a 9.7401 1.01
98a 5.8218 113a 9.9051 36.4
100a 6.1106 116a 10.2889 1.52
100a 6.1106 120a 10.6397 1.07

104 singlet∆E (eV): 3.59Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.3029 101a 7.2767 2.05
92a 4.6317 105a 8.6558 1.43
92a 4.6317 106a 8.7323 35.32
93a 4.6781 105a 8.6558 3.19
93a 4.6781 106a 8.7323 9.65
94a 4.8248 108a 9.0326 1.06
94a 4.8248 109a 9.1308 1.41
95a 5.1025 108a 9.0326 3.28
95a 5.1025 109a 9.1308 24.95
96a 5.2801 110a 9.2825 6.46

105 singlet∆E (eV): 3.60Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 111a 9.5521 1.32
97a 5.8023 112a 9.7401 3.26
97a 5.8023 113a 9.9051 67.84
97a 5.8023 114a 10.0698 5.27
97a 5.8023 115a 10.1565 3.37
97a 5.8023 117a 10.4167 2.49
97a 5.8023 118a 10.5162 1.12
97a 5.8023 119a 10.5641 2.75
97a 5.8023 121a 10.7797 2.47
98a 5.8218 113a 9.9051 1.17

106 singlet∆E (eV): 3.62Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.8248 108a 9.0326 1.43
94a 4.8248 109a 9.1308 1.81
98a 5.8218 113a 9.9051 5.59
98a 5.8218 114a 10.0698 3.56
100a 6.1106 114a 10.0698 2.96
100a 6.1106 115a 10.1565 5.54
100a 6.1106 116a 10.2889 51.24
100a 6.1106 117a 10.4167 8.84
100a 6.1106 118a 10.5162 4.1
100a 6.1106 119a 10.5641 1.54

107 singlet∆E (eV): 3.64Osc. strength : 4.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 101a 7.2767 37.5
88a 3.5192 101a 7.2767 3.34
91a 4.4911 105a 8.6558 30.06
93a 4.6781 107a 8.9797 1.29
93a 4.6781 108a 9.0326 1.02
94a 4.8248 107a 8.9797 2.12
94a 4.8248 108a 9.0326 5.45
94a 4.8248 109a 9.1308 4.05
95a 5.1025 110a 9.2825 1.16

108 singlet∆E (eV): 3.64Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 101a 7.2767 13.94
88a 3.5192 101a 7.2767 1.34
91a 4.4911 105a 8.6558 3.32
93a 4.6781 105a 8.6558 1.59
93a 4.6781 106a 8.7323 2.13
93a 4.6781 109a 9.1308 1
94a 4.8248 108a 9.0326 27.45
94a 4.8248 109a 9.1308 25.3
94a 4.8248 110a 9.2825 3.39
95a 5.1025 110a 9.2825 5.99

109 singlet∆E (eV): 3.65Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 101a 7.2767 29.7
88a 3.5192 101a 7.2767 2.85
90a 4.4708 105a 8.6558 1.52
91a 4.4911 105a 8.6558 22.61
92a 4.6317 107a 8.9797 1.39
93a 4.6781 107a 8.9797 2.29
94a 4.8248 107a 8.9797 7.12
94a 4.8248 109a 9.1308 1.53
97a 5.8023 113a 9.9051 2.53
97a 5.8023 114a 10.0698 10.98

110 singlet∆E (eV): 3.65Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 101a 7.2767 6.04
91a 4.4911 105a 8.6558 23.34
91a 4.4911 106a 8.7323 2.24
92a 4.6317 107a 8.9797 1.47
93a 4.6781 107a 8.9797 1.69
94a 4.8248 108a 9.0326 1.29
97a 5.8023 113a 9.9051 5.99
97a 5.8023 114a 10.0698 26.14
97a 5.8023 115a 10.1565 5.93
97a 5.8023 119a 10.5641 1.63

111 singlet∆E (eV): 3.67Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.8248 108a 9.0326 1.03
94a 4.8248 109a 9.1308 1.74
96a 5.2801 111a 9.5521 1.8
96a 5.2801 112a 9.7401 1.63
97a 5.8023 114a 10.0698 1.19
98a 5.8218 112a 9.7401 1.43
98a 5.8218 114a 10.0698 5.81
99a 5.9491 115a 10.1565 3.94
99a 5.9491 116a 10.2889 2.73
99a 5.9491 118a 10.5162 2.09

112 singlet∆E (eV): 3.68Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 104a 8.4873 32.35
91a 4.4911 105a 8.6558 4.66
91a 4.4911 106a 8.7323 1.81
92a 4.6317 107a 8.9797 5.16
93a 4.6781 107a 8.9797 9.39
94a 4.8248 107a 8.9797 19.43
97a 5.8023 113a 9.9051 1.45
97a 5.8023 114a 10.0698 9.7
97a 5.8023 115a 10.1565 2.33

113 singlet∆E (eV): 3.68Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 104a 8.4873 22.96
91a 4.4911 105a 8.6558 1.58
94a 4.8248 107a 8.9797 8.03
94a 4.8248 108a 9.0326 2.02
97a 5.8023 114a 10.0698 1.23
98a 5.8218 115a 10.1565 1.32
99a 5.9491 115a 10.1565 9.69
99a 5.9491 116a 10.2889 5.54
99a 5.9491 118a 10.5162 3.19
99a 5.9491 119a 10.5641 1.5

114 singlet∆E (eV): 3.69Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.3029 102a 7.5920 4.27
89a 4.2778 104a 8.4873 30.81
91a 4.4911 105a 8.6558 1.32
92a 4.6317 106a 8.7323 1.46
92a 4.6317 107a 8.9797 2.42
93a 4.6781 107a 8.9797 2.3
94a 4.8248 107a 8.9797 14.06
98a 5.8218 114a 10.0698 1.26
98a 5.8218 115a 10.1565 1.16
99a 5.9491 115a 10.1565 5.08

115 singlet∆E (eV): 3.69Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.3029 102a 7.5920 78.36
89a 4.2778 104a 8.4873 1.47
98a 5.8218 114a 10.0698 3.79
98a 5.8218 115a 10.1565 2.01
100a 6.1106 117a 10.4167 1.96

116 singlet∆E (eV): 3.69Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.3029 102a 7.5920 14.79
90a 4.4708 105a 8.6558 4.7
90a 4.4708 106a 8.7323 2.77
95a 5.1025 110a 9.2825 2.23
97a 5.8023 114a 10.0698 3.59
97a 5.8023 115a 10.1565 1.17
98a 5.8218 114a 10.0698 15.75
98a 5.8218 115a 10.1565 7.27
98a 5.8218 118a 10.5162 1.16
99a 5.9491 115a 10.1565 5.86

117 singlet∆E (eV): 3.70Osc. strength : 6.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 103a 7.7547 1.23
90a 4.4708 105a 8.6558 32.12
90a 4.4708 106a 8.7323 7.6
91a 4.4911 105a 8.6558 2.51
91a 4.4911 106a 8.7323 5.04
92a 4.6317 106a 8.7323 1.6
92a 4.6317 107a 8.9797 3.8
93a 4.6781 107a 8.9797 3.84
94a 4.8248 107a 8.9797 1.91
94a 4.8248 108a 9.0326 5.47

118 singlet∆E (eV): 3.70Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 104a 8.4873 1.41
89a 4.2778 105a 8.6558 6.72
90a 4.4708 105a 8.6558 26.91
90a 4.4708 106a 8.7323 5.84
91a 4.4911 106a 8.7323 5.63
92a 4.6317 107a 8.9797 1.37
93a 4.6781 107a 8.9797 4.64
94a 4.8248 107a 8.9797 5.83
94a 4.8248 108a 9.0326 12.23
94a 4.8248 109a 9.1308 6.99

119 singlet∆E (eV): 3.72Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 105a 8.6558 2.16
91a 4.4911 106a 8.7323 12.15
93a 4.6781 109a 9.1308 4.4
94a 4.8248 107a 8.9797 1.02
94a 4.8248 108a 9.0326 2.17
94a 4.8248 109a 9.1308 2.24
95a 5.1025 109a 9.1308 6.1
95a 5.1025 110a 9.2825 49.52
99a 5.9491 114a 10.0698 2.56

120 singlet∆E (eV): 3.72Osc. strength : 4.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 105a 8.6558 1.32
91a 4.4911 106a 8.7323 2.28
94a 4.8248 107a 8.9797 3.62
94a 4.8248 108a 9.0326 3.72
94a 4.8248 109a 9.1308 1.76
99a 5.9491 114a 10.0698 63
99a 5.9491 115a 10.1565 5.53
99a 5.9491 116a 10.2889 3.21
99a 5.9491 118a 10.5162 1.11
100a 6.1106 118a 10.5162 1.48

121 singlet∆E (eV): 3.73Osc. strength : 7.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 103a 7.7547 6.81
91a 4.4911 106a 8.7323 13.58
92a 4.6317 107a 8.9797 2.31
94a 4.8248 108a 9.0326 2.14
94a 4.8248 109a 9.1308 1.54
95a 5.1025 110a 9.2825 1.4
96a 5.2801 111a 9.5521 43.67
96a 5.2801 112a 9.7401 8.46
100a 6.1106 116a 10.2889 1.21
100a 6.1106 117a 10.4167 2.24

122 singlet∆E (eV): 3.74Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 103a 7.7547 10.74
89a 4.2778 105a 8.6558 4.58
90a 4.4708 105a 8.6558 6.1
90a 4.4708 106a 8.7323 7.44
91a 4.4911 106a 8.7323 15.81
92a 4.6317 107a 8.9797 2.46
93a 4.6781 108a 9.0326 2.55
94a 4.8248 107a 8.9797 1.04
94a 4.8248 108a 9.0326 2.54
94a 4.8248 109a 9.1308 5.2

123 singlet∆E (eV): 3.75Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 105a 8.6558 4.27
90a 4.4708 106a 8.7323 4.68
91a 4.4911 106a 8.7323 1.4
95a 5.1025 110a 9.2825 1.89
96a 5.2801 111a 9.5521 2.84
97a 5.8023 114a 10.0698 2.58
98a 5.8218 114a 10.0698 22.06
98a 5.8218 121a 10.7797 2.19
99a 5.9491 114a 10.0698 2.41
99a 5.9491 118a 10.5162 2.17

124 singlet∆E (eV): 3.75Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 103a 7.7547 7.16
89a 4.2778 105a 8.6558 11.46
90a 4.4708 105a 8.6558 2.91
90a 4.4708 106a 8.7323 41.62
90a 4.4708 108a 9.0326 1.51
91a 4.4911 106a 8.7323 6.73
94a 4.8248 107a 8.9797 2.23
95a 5.1025 110a 9.2825 1.77
96a 5.2801 111a 9.5521 5.3
98a 5.8218 114a 10.0698 1.61

125 singlet∆E (eV): 3.76Osc. strength : 3.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 103a 7.7547 2.25
88a 3.5192 103a 7.7547 64.84
90a 4.4708 105a 8.6558 1.73
91a 4.4911 106a 8.7323 19.85
92a 4.6317 107a 8.9797 1.11
94a 4.8248 108a 9.0326 1.34
94a 4.8248 109a 9.1308 1.05

126 singlet∆E (eV): 3.78Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 103a 7.7547 1.21
89a 4.2778 105a 8.6558 53.81
90a 4.4708 105a 8.6558 14.31
90a 4.4708 106a 8.7323 14.19
91a 4.4911 106a 8.7323 3.35
92a 4.6317 105a 8.6558 1.27
94a 4.8248 109a 9.1308 1.23

127 singlet∆E (eV): 3.79Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.2801 111a 9.5521 2.18
97a 5.8023 113a 9.9051 1.54
97a 5.8023 114a 10.0698 1.08
97a 5.8023 118a 10.5162 2.25
97a 5.8023 121a 10.7797 5.58
98a 5.8218 117a 10.4167 1.93
98a 5.8218 119a 10.5641 1.6
98a 5.8218 121a 10.7797 1.53
99a 5.9491 112a 9.7401 1.91
99a 5.9491 115a 10.1565 32.2

128 singlet∆E (eV): 3.80Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 105a 8.6558 1.21
96a 5.2801 112a 9.7401 1.42
97a 5.8023 113a 9.9051 5.15
97a 5.8023 114a 10.0698 4.28
97a 5.8023 116a 10.2889 1.19
97a 5.8023 117a 10.4167 4.97
97a 5.8023 118a 10.5162 7.17
97a 5.8023 119a 10.5641 1.47
97a 5.8023 120a 10.6397 1
97a 5.8023 121a 10.7797 19.79

129 singlet∆E (eV): 3.81Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.6781 108a 9.0326 1.26
96a 5.2801 111a 9.5521 17.08
96a 5.2801 112a 9.7401 25.46
98a 5.8218 114a 10.0698 4.26
98a 5.8218 115a 10.1565 3.31
98a 5.8218 118a 10.5162 3.98
99a 5.9491 118a 10.5162 2.48
100a 6.1106 116a 10.2889 2.09
100a 6.1106 119a 10.5641 19.44
100a 6.1106 121a 10.7797 1.81

130 singlet∆E (eV): 3.83Osc. strength : 3.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 106a 8.7323 1.25
91a 4.4911 106a 8.7323 1.34
92a 4.6317 107a 8.9797 6.07
92a 4.6317 108a 9.0326 7.46
93a 4.6781 107a 8.9797 30.3
93a 4.6781 108a 9.0326 37.97
94a 4.8248 107a 8.9797 1.52
95a 5.1025 111a 9.5521 1.9
100a 6.1106 119a 10.5641 1.94

131 singlet∆E (eV): 3.84Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.2801 111a 9.5521 1.88
96a 5.2801 112a 9.7401 24.59
97a 5.8023 113a 9.9051 2.39
97a 5.8023 114a 10.0698 1.12
97a 5.8023 117a 10.4167 4.65
97a 5.8023 118a 10.5162 1.19
97a 5.8023 119a 10.5641 3.17
97a 5.8023 121a 10.7797 4.54
97a 5.8023 122a 10.8815 1.39
97a 5.8023 124a 11.0345 1.51

132 singlet∆E (eV): 3.85Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 106a 8.7323 2
90a 4.4708 107a 8.9797 2.45
92a 4.6317 107a 8.9797 16.13
93a 4.6781 108a 9.0326 1.6
93a 4.6781 109a 9.1308 4.09
94a 4.8248 107a 8.9797 13.88
94a 4.8248 108a 9.0326 15.93
94a 4.8248 109a 9.1308 8.42
94a 4.8248 110a 9.2825 9.83
99a 5.9491 114a 10.0698 2.32

133 singlet∆E (eV): 3.85Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 107a 8.9797 2.52
94a 4.8248 107a 8.9797 3.3
94a 4.8248 108a 9.0326 2.79
94a 4.8248 109a 9.1308 2.04
94a 4.8248 110a 9.2825 1.04
98a 5.8218 114a 10.0698 1.06
98a 5.8218 115a 10.1565 2.45
98a 5.8218 118a 10.5162 3.6
98a 5.8218 121a 10.7797 1.68
99a 5.9491 114a 10.0698 8.7

134 singlet∆E (eV): 3.86Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.8248 109a 9.1308 1.6
96a 5.2801 113a 9.9051 1.27
97a 5.8023 117a 10.4167 2.31
97a 5.8023 119a 10.5641 2.94
98a 5.8218 114a 10.0698 1.15
98a 5.8218 115a 10.1565 2.06
98a 5.8218 118a 10.5162 3.55
98a 5.8218 119a 10.5641 2.53
98a 5.8218 120a 10.6397 1.03
98a 5.8218 121a 10.7797 1.5

135 singlet∆E (eV): 3.87Osc. strength : 7.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 106a 8.7323 23.49
89a 4.2778 107a 8.9797 1.04
90a 4.4708 106a 8.7323 1.41
91a 4.4911 107a 8.9797 2.11
92a 4.6317 107a 8.9797 24.65
92a 4.6317 108a 9.0326 3.74
92a 4.6317 109a 9.1308 8.58
93a 4.6781 107a 8.9797 4.04
93a 4.6781 108a 9.0326 16.38
93a 4.6781 109a 9.1308 1.68

136 singlet∆E (eV): 3.88Osc. strength : 7.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 107a 8.9797 2.18
92a 4.6317 107a 8.9797 1.57
92a 4.6317 108a 9.0326 23.78
93a 4.6781 107a 8.9797 9.49
93a 4.6781 109a 9.1308 8.3
94a 4.8248 109a 9.1308 2.61
95a 5.1025 110a 9.2825 1.29
95a 5.1025 111a 9.5521 2.25
96a 5.2801 112a 9.7401 3.23
98a 5.8218 114a 10.0698 3.5

137 singlet∆E (eV): 3.88Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.6317 108a 9.0326 18.86
93a 4.6781 107a 8.9797 4.44
93a 4.6781 108a 9.0326 1.43
93a 4.6781 109a 9.1308 13.85
94a 4.8248 110a 9.2825 1.33
96a 5.2801 112a 9.7401 7.12
98a 5.8218 114a 10.0698 2.28
98a 5.8218 115a 10.1565 12.79
98a 5.8218 116a 10.2889 2.98
98a 5.8218 118a 10.5162 3.22

138 singlet∆E (eV): 3.90Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 107a 8.9797 1.82
95a 5.1025 111a 9.5521 3.9
97a 5.8023 115a 10.1565 6.16
97a 5.8023 119a 10.5641 1.55
98a 5.8218 114a 10.0698 6.11
98a 5.8218 115a 10.1565 32.87
98a 5.8218 116a 10.2889 5.76
98a 5.8218 118a 10.5162 5.75
98a 5.8218 121a 10.7797 5.37
100a 6.1106 120a 10.6397 5.21

139 singlet∆E (eV): 3.92Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 106a 8.7323 48.67
90a 4.4708 107a 8.9797 9.51
91a 4.4911 108a 9.0326 1.64
92a 4.6317 107a 8.9797 1.52
92a 4.6317 108a 9.0326 2.38
92a 4.6317 109a 9.1308 5.05
93a 4.6781 107a 8.9797 1.19
93a 4.6781 108a 9.0326 7.62
93a 4.6781 109a 9.1308 2.9
93a 4.6781 110a 9.2825 1.08

140 singlet∆E (eV): 3.93Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 106a 8.7323 6.7
90a 4.4708 107a 8.9797 10.42
92a 4.6317 107a 8.9797 2.15
92a 4.6317 108a 9.0326 1.59
93a 4.6781 107a 8.9797 1.24
93a 4.6781 108a 9.0326 2.32
93a 4.6781 109a 9.1308 3.13
94a 4.8248 107a 8.9797 1.03
94a 4.8248 110a 9.2825 2.16
95a 5.1025 111a 9.5521 34.48

141 singlet∆E (eV): 3.94Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 106a 8.7323 2.25
90a 4.4708 107a 8.9797 28.8
93a 4.6781 108a 9.0326 2.29
94a 4.8248 110a 9.2825 3.47
95a 5.1025 111a 9.5521 34.4
97a 5.8023 116a 10.2889 1.39
98a 5.8218 116a 10.2889 11.86
98a 5.8218 117a 10.4167 1.21
98a 5.8218 120a 10.6397 1.17
100a 6.1106 117a 10.4167 1.25

142 singlet∆E (eV): 3.94Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.8023 114a 10.0698 18.08
97a 5.8023 115a 10.1565 63.78
97a 5.8023 121a 10.7797 4.45
98a 5.8218 114a 10.0698 1.05
98a 5.8218 115a 10.1565 4.19
98a 5.8218 121a 10.7797 1.01

143 singlet∆E (eV): 3.95Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 106a 8.7323 1.71
90a 4.4708 107a 8.9797 18.31
93a 4.6781 109a 9.1308 2.65
94a 4.8248 110a 9.2825 2.44
95a 5.1025 111a 9.5521 1.67
95a 5.1025 112a 9.7401 4.5
96a 5.2801 112a 9.7401 4.79
96a 5.2801 113a 9.9051 1.07
97a 5.8023 116a 10.2889 1
97a 5.8023 117a 10.4167 3.51

144 singlet∆E (eV): 3.96Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 107a 8.9797 2.74
91a 4.4911 107a 8.9797 5.05
91a 4.4911 108a 9.0326 3.82
95a 5.1025 111a 9.5521 11.99
95a 5.1025 112a 9.7401 1.99
96a 5.2801 112a 9.7401 2.1
97a 5.8023 116a 10.2889 1.31
98a 5.8218 115a 10.1565 2.96
98a 5.8218 116a 10.2889 37.13
98a 5.8218 118a 10.5162 4.6

145 singlet∆E (eV): 3.97Osc. strength : 5.36E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 106a 8.7323 1.31
91a 4.4911 107a 8.9797 38.71
91a 4.4911 108a 9.0326 37.62
94a 4.8248 110a 9.2825 1.58
95a 5.1025 111a 9.5521 1.79
98a 5.8218 116a 10.2889 4.88

146 singlet∆E (eV): 3.98Osc. strength : 2.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.9491 116a 10.2889 4.94
99a 5.9491 117a 10.4167 81.91
99a 5.9491 120a 10.6397 3.04
99a 5.9491 122a 10.8815 2.83

147 singlet∆E (eV): 3.99Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 107a 8.9797 5.81
91a 4.4911 107a 8.9797 1.07
91a 4.4911 108a 9.0326 1.2
92a 4.6317 107a 8.9797 2.42
92a 4.6317 108a 9.0326 17.92
92a 4.6317 109a 9.1308 3
93a 4.6781 108a 9.0326 3.04
93a 4.6781 109a 9.1308 1.03
94a 4.8248 109a 9.1308 10.77
94a 4.8248 110a 9.2825 32.12

148 singlet∆E (eV): 4.00Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 107a 8.9797 8.32
90a 4.4708 108a 9.0326 2.8
92a 4.6317 107a 8.9797 5.67
92a 4.6317 108a 9.0326 9.84
92a 4.6317 109a 9.1308 10.35
92a 4.6317 110a 9.2825 1.08
93a 4.6781 107a 8.9797 5.73
93a 4.6781 108a 9.0326 3.1
93a 4.6781 109a 9.1308 17.13
93a 4.6781 110a 9.2825 2.74

149 singlet∆E (eV): 4.00Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 108a 9.0326 1.16
92a 4.6317 107a 8.9797 1.33
92a 4.6317 109a 9.1308 6.27
93a 4.6781 107a 8.9797 1.67
93a 4.6781 108a 9.0326 2.72
93a 4.6781 109a 9.1308 5.78
93a 4.6781 110a 9.2825 2.26
94a 4.8248 109a 9.1308 1.64
94a 4.8248 110a 9.2825 10.62
97a 5.8023 114a 10.0698 1.54

150 singlet∆E (eV): 4.02Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 107a 8.9797 1.44
91a 4.4911 108a 9.0326 2
91a 4.4911 109a 9.1308 2.24
96a 5.2801 113a 9.9051 1.29
97a 5.8023 116a 10.2889 5.65
97a 5.8023 118a 10.5162 1.49
97a 5.8023 120a 10.6397 1.41
98a 5.8218 117a 10.4167 4.11
98a 5.8218 118a 10.5162 3.87
98a 5.8218 121a 10.7797 2.35

151 singlet∆E (eV): 4.03Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 108a 9.0326 31.4
90a 4.4708 109a 9.1308 5.11
91a 4.4911 107a 8.9797 3.66
91a 4.4911 108a 9.0326 2.4
91a 4.4911 109a 9.1308 1.56
92a 4.6317 108a 9.0326 2.77
92a 4.6317 109a 9.1308 14.35
92a 4.6317 110a 9.2825 6.33
93a 4.6781 109a 9.1308 7.2
93a 4.6781 110a 9.2825 2.87

152 singlet∆E (eV): 4.04Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 108a 9.0326 1.06
95a 5.1025 112a 9.7401 3.18
96a 5.2801 113a 9.9051 1.82
97a 5.8023 117a 10.4167 2.73
97a 5.8023 118a 10.5162 1.47
98a 5.8218 114a 10.0698 1.66
98a 5.8218 117a 10.4167 19.94
98a 5.8218 118a 10.5162 1.72
98a 5.8218 119a 10.5641 16.44
98a 5.8218 120a 10.6397 3.57

153 singlet∆E (eV): 4.05Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 103a 7.7547 3.81
87a 3.3029 103a 7.7547 2.04
90a 4.4708 106a 8.7323 1.35
90a 4.4708 108a 9.0326 31.79
90a 4.4708 109a 9.1308 4.99
91a 4.4911 107a 8.9797 9.62
91a 4.4911 108a 9.0326 13.93
91a 4.4911 109a 9.1308 4.62
92a 4.6317 109a 9.1308 6.07
93a 4.6781 110a 9.2825 2.31

154 singlet∆E (eV): 4.07Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 106a 8.7323 1.46
90a 4.4708 108a 9.0326 8.66
90a 4.4708 109a 9.1308 1.14
91a 4.4911 107a 8.9797 10.07
91a 4.4911 108a 9.0326 14.89
91a 4.4911 109a 9.1308 9.58
92a 4.6317 108a 9.0326 1.6
92a 4.6317 109a 9.1308 9.83
92a 4.6317 110a 9.2825 1.7
93a 4.6781 108a 9.0326 1.16

155 singlet∆E (eV): 4.08Osc. strength : 8.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 103a 7.7547 19.33
87a 3.3029 103a 7.7547 71.52
90a 4.4708 108a 9.0326 1.24
91a 4.4911 108a 9.0326 1.63
92a 4.6317 109a 9.1308 1.16

156 singlet∆E (eV): 4.08Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 109a 9.1308 1.06
95a 5.1025 112a 9.7401 55.61
95a 5.1025 113a 9.9051 6.41
96a 5.2801 112a 9.7401 4.82
96a 5.2801 113a 9.9051 7.17
98a 5.8218 119a 10.5641 5.1
99a 5.9491 119a 10.5641 1.18
100a 6.1106 122a 10.8815 6.04

157 singlet∆E (eV): 4.10Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 107a 8.9797 7.21
90a 4.4708 108a 9.0326 1.31
91a 4.4911 107a 8.9797 1.81
91a 4.4911 108a 9.0326 2.72
91a 4.4911 109a 9.1308 1.05
92a 4.6317 109a 9.1308 1.66
92a 4.6317 110a 9.2825 2.04
93a 4.6781 110a 9.2825 1.84
97a 5.8023 117a 10.4167 12.5
97a 5.8023 118a 10.5162 24.7

158 singlet∆E (eV): 4.11Osc. strength : 1.23E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 103a 7.7547 21.3
87a 3.3029 103a 7.7547 7.39
88a 3.5192 103a 7.7547 1.16
95a 5.1025 112a 9.7401 6.56
96a 5.2801 113a 9.9051 43.37
98a 5.8218 116a 10.2889 2.08
98a 5.8218 118a 10.5162 1.36
98a 5.8218 120a 10.6397 4.79
100a 6.1106 119a 10.5641 2.39
100a 6.1106 123a 10.9360 1.35

159 singlet∆E (eV): 4.11Osc. strength : 4.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 103a 7.7547 45.71
87a 3.3029 103a 7.7547 16.45
88a 3.5192 103a 7.7547 2.68
95a 5.1025 112a 9.7401 2.45
96a 5.2801 113a 9.9051 16.99
98a 5.8218 116a 10.2889 1.09
98a 5.8218 120a 10.6397 3.05
100a 6.1106 119a 10.5641 1.15
100a 6.1106 123a 10.9360 1.31

160 singlet∆E (eV): 4.12Osc. strength : 5.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 107a 8.9797 1.58
91a 4.4911 107a 8.9797 2
91a 4.4911 108a 9.0326 1.38
91a 4.4911 109a 9.1308 5.32
92a 4.6317 109a 9.1308 6.51
92a 4.6317 110a 9.2825 15.41
93a 4.6781 110a 9.2825 41.4
97a 5.8023 117a 10.4167 4
97a 5.8023 118a 10.5162 4
100a 6.1106 121a 10.7797 1.8

161 singlet∆E (eV): 4.14Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.1025 112a 9.7401 1.06
96a 5.2801 113a 9.9051 2.3
99a 5.9491 116a 10.2889 9.67
99a 5.9491 118a 10.5162 5
99a 5.9491 119a 10.5641 8.67
99a 5.9491 120a 10.6397 53.13
99a 5.9491 122a 10.8815 2.03
99a 5.9491 123a 10.9360 2.3
99a 5.9491 125a 11.1188 1.39
100a 6.1106 123a 10.9360 1.76

162 singlet∆E (eV): 4.14Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 107a 8.9797 2.22
91a 4.4911 108a 9.0326 2.73
92a 4.6317 110a 9.2825 1.84
93a 4.6781 110a 9.2825 5.21
95a 5.1025 112a 9.7401 2.6
96a 5.2801 113a 9.9051 8.17
98a 5.8218 115a 10.1565 1.57
98a 5.8218 116a 10.2889 1.95
98a 5.8218 117a 10.4167 4.8
98a 5.8218 120a 10.6397 5.39

163 singlet∆E (eV): 4.16Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 107a 8.9797 15.08
91a 4.4911 107a 8.9797 3.52
91a 4.4911 108a 9.0326 1.8
91a 4.4911 109a 9.1308 37.93
91a 4.4911 110a 9.2825 3.63
92a 4.6317 110a 9.2825 5.1
93a 4.6781 109a 9.1308 2.22
93a 4.6781 110a 9.2825 4.37
95a 5.1025 112a 9.7401 1.03
95a 5.1025 113a 9.9051 1.99

164 singlet∆E (eV): 4.18Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.6272 102a 7.5920 1.36
89a 4.2778 107a 8.9797 9.38
91a 4.4911 107a 8.9797 1.48
91a 4.4911 109a 9.1308 3.81
91a 4.4911 110a 9.2825 1.09
94a 4.8248 111a 9.5521 1.12
97a 5.8023 117a 10.4167 16.4
97a 5.8023 118a 10.5162 1.51
97a 5.8023 119a 10.5641 22
97a 5.8023 120a 10.6397 6.36

165 singlet∆E (eV): 4.18Osc. strength : 6.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.6272 102a 7.5920 88.2
84a 2.0594 102a 7.5920 1.54

166 singlet∆E (eV): 4.19Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.6272 102a 7.5920 3.52
90a 4.4708 109a 9.1308 1.14
96a 5.2801 113a 9.9051 6.37
97a 5.8023 117a 10.4167 8.04
97a 5.8023 119a 10.5641 7.37
98a 5.8218 117a 10.4167 6.77
98a 5.8218 118a 10.5162 17.27
98a 5.8218 120a 10.6397 15.28
99a 5.9491 119a 10.5641 1.32
100a 6.1106 119a 10.5641 1.78

167 singlet∆E (eV): 4.19Osc. strength : 8.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 107a 8.9797 51.76
89a 4.2778 108a 9.0326 4.77
91a 4.4911 107a 8.9797 2.83
91a 4.4911 108a 9.0326 1.44
91a 4.4911 109a 9.1308 8.75
91a 4.4911 110a 9.2825 1.41
95a 5.1025 113a 9.9051 1.38
97a 5.8023 117a 10.4167 1.32
97a 5.8023 119a 10.5641 4.22
97a 5.8023 120a 10.6397 1.45

168 singlet∆E (eV): 4.20Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 108a 9.0326 2.75
90a 4.4708 109a 9.1308 6.09
90a 4.4708 110a 9.2825 1.13
92a 4.6317 110a 9.2825 5.98
93a 4.6781 109a 9.1308 1.01
93a 4.6781 110a 9.2825 1.43
94a 4.8248 111a 9.5521 51.28
94a 4.8248 112a 9.7401 1.36
98a 5.8218 117a 10.4167 1.57
98a 5.8218 118a 10.5162 4

169 singlet∆E (eV): 4.20Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 107a 8.9797 1.6
90a 4.4708 108a 9.0326 2.28
90a 4.4708 109a 9.1308 16.54
90a 4.4708 110a 9.2825 2.54
92a 4.6317 109a 9.1308 7.95
92a 4.6317 110a 9.2825 27.13
93a 4.6781 109a 9.1308 3.4
93a 4.6781 110a 9.2825 10.1
94a 4.8248 111a 9.5521 15.81
100a 6.1106 121a 10.7797 1.21

170 singlet∆E (eV): 4.21Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 107a 8.9797 1.8
92a 4.6317 111a 9.5521 1.1
94a 4.8248 111a 9.5521 20.91
95a 5.1025 112a 9.7401 2.37
95a 5.1025 113a 9.9051 18.91
96a 5.2801 114a 10.0698 1.3
97a 5.8023 119a 10.5641 2.69
98a 5.8218 118a 10.5162 2.69
98a 5.8218 119a 10.5641 1.91
98a 5.8218 120a 10.6397 1.38

171 singlet∆E (eV): 4.22Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 109a 9.1308 3.53
91a 4.4911 109a 9.1308 3.48
93a 4.6781 110a 9.2825 2.62
94a 4.8248 111a 9.5521 2.02
95a 5.1025 112a 9.7401 2.77
95a 5.1025 113a 9.9051 53.2
96a 5.2801 113a 9.9051 1.24
97a 5.8023 119a 10.5641 2.03
98a 5.8218 118a 10.5162 1.24
98a 5.8218 119a 10.5641 1.88

172 singlet∆E (eV): 4.23Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 108a 9.0326 5.29
90a 4.4708 109a 9.1308 35.73
90a 4.4708 110a 9.2825 9.55
92a 4.6317 109a 9.1308 3.14
92a 4.6317 110a 9.2825 20.84
93a 4.6781 109a 9.1308 1.24
93a 4.6781 110a 9.2825 3.1
95a 5.1025 113a 9.9051 3.49
99a 5.9491 119a 10.5641 2.53
99a 5.9491 125a 11.1188 1.23

173 singlet∆E (eV): 4.24Osc. strength : 7.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 109a 9.1308 2.26
92a 4.6317 110a 9.2825 1.12
98a 5.8218 119a 10.5641 1.98
99a 5.9491 116a 10.2889 3.04
99a 5.9491 118a 10.5162 24.69
99a 5.9491 119a 10.5641 7.02
99a 5.9491 122a 10.8815 5.26
99a 5.9491 123a 10.9360 10.7
99a 5.9491 124a 11.0345 6.78
99a 5.9491 125a 11.1188 17.18

174 singlet∆E (eV): 4.25Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 108a 9.0326 36.05
89a 4.2778 109a 9.1308 5.88
91a 4.4911 110a 9.2825 3.22
93a 4.6781 111a 9.5521 1.57
98a 5.8218 118a 10.5162 3.04
98a 5.8218 119a 10.5641 2.54
98a 5.8218 121a 10.7797 1.72
100a 6.1106 121a 10.7797 7
100a 6.1106 122a 10.8815 12.24
100a 6.1106 123a 10.9360 2.45

175 singlet∆E (eV): 4.26Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 108a 9.0326 33.71
89a 4.2778 109a 9.1308 4.97
91a 4.4911 109a 9.1308 1.48
91a 4.4911 110a 9.2825 2.62
96a 5.2801 114a 10.0698 2.27
97a 5.8023 119a 10.5641 2.07
97a 5.8023 121a 10.7797 1.2
98a 5.8218 118a 10.5162 2.64
98a 5.8218 120a 10.6397 1.07
98a 5.8218 123a 10.9360 1.36

176 singlet∆E (eV): 4.27Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 109a 9.1308 1.01
94a 4.8248 112a 9.7401 1.57
95a 5.1025 112a 9.7401 1.32
95a 5.1025 114a 10.0698 2.81
96a 5.2801 114a 10.0698 52.12
96a 5.2801 115a 10.1565 8.67
96a 5.2801 116a 10.2889 1.61
97a 5.8023 116a 10.2889 1.11
97a 5.8023 119a 10.5641 1.26
97a 5.8023 120a 10.6397 1.41

177 singlet∆E (eV): 4.28Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.2801 114a 10.0698 3.38
97a 5.8023 115a 10.1565 4.41
97a 5.8023 116a 10.2889 8.19
97a 5.8023 117a 10.4167 6.48
97a 5.8023 118a 10.5162 4.63
97a 5.8023 119a 10.5641 4.74
97a 5.8023 120a 10.6397 22.46
97a 5.8023 121a 10.7797 13.68
97a 5.8023 122a 10.8815 3.87
97a 5.8023 123a 10.9360 2.84

178 singlet∆E (eV): 4.30Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 102a 7.5920 1.18
89a 4.2778 108a 9.0326 1.34
89a 4.2778 109a 9.1308 2.54
91a 4.4911 107a 8.9797 1.18
91a 4.4911 109a 9.1308 2.2
91a 4.4911 110a 9.2825 19.35
91a 4.4911 112a 9.7401 1.34
92a 4.6317 111a 9.5521 6.46
93a 4.6781 111a 9.5521 13.71
94a 4.8248 112a 9.7401 28.76

179 singlet∆E (eV): 4.30Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.4911 109a 9.1308 1.23
91a 4.4911 110a 9.2825 11.02
97a 5.8023 117a 10.4167 7.99
97a 5.8023 118a 10.5162 24.49
97a 5.8023 119a 10.5641 1.99
97a 5.8023 120a 10.6397 27.82
97a 5.8023 121a 10.7797 3.46
97a 5.8023 123a 10.9360 1.01
97a 5.8023 125a 11.1188 1.47
98a 5.8218 117a 10.4167 1.2

180 singlet∆E (eV): 4.31Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 102a 7.5920 1.04
89a 4.2778 108a 9.0326 3.76
89a 4.2778 109a 9.1308 1.35
91a 4.4911 109a 9.1308 2.66
91a 4.4911 110a 9.2825 22.44
93a 4.6781 111a 9.5521 1.22
94a 4.8248 112a 9.7401 6.22
96a 5.2801 114a 10.0698 2.9
96a 5.2801 116a 10.2889 1.32
97a 5.8023 118a 10.5162 3.46

181 singlet∆E (eV): 4.32Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 108a 9.0326 2.08
91a 4.4911 109a 9.1308 1.05
91a 4.4911 110a 9.2825 17.94
93a 4.6781 111a 9.5521 1.47
94a 4.8248 112a 9.7401 18.63
95a 5.1025 114a 10.0698 4.14
96a 5.2801 114a 10.0698 2.76
96a 5.2801 116a 10.2889 1.91
97a 5.8023 120a 10.6397 2.24
98a 5.8218 119a 10.5641 6.29

182 singlet∆E (eV): 4.33Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 108a 9.0326 2.06
92a 4.6317 111a 9.5521 21.24
93a 4.6781 111a 9.5521 40.84
94a 4.8248 111a 9.5521 2.44
94a 4.8248 112a 9.7401 17.25
95a 5.1025 114a 10.0698 1.52
97a 5.8023 120a 10.6397 1.05
100a 6.1106 123a 10.9360 1.99

183 singlet∆E (eV): 4.34Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.8248 112a 9.7401 3.18
95a 5.1025 114a 10.0698 2.55
96a 5.2801 115a 10.1565 10.55
96a 5.2801 116a 10.2889 4.97
96a 5.2801 118a 10.5162 1.03
96a 5.2801 119a 10.5641 1.81
98a 5.8218 116a 10.2889 1.09
98a 5.8218 119a 10.5641 3.97
98a 5.8218 122a 10.8815 4.16
98a 5.8218 125a 11.1188 1.06

184 singlet∆E (eV): 4.35Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 102a 7.5920 4.75
93a 4.6781 111a 9.5521 3.88
94a 4.8248 112a 9.7401 4.64
95a 5.1025 114a 10.0698 20.11
95a 5.1025 115a 10.1565 3.42
96a 5.2801 114a 10.0698 6.65
96a 5.2801 116a 10.2889 5.66
97a 5.8023 120a 10.6397 6.05
97a 5.8023 121a 10.7797 1.26
98a 5.8218 120a 10.6397 4.62

185 singlet∆E (eV): 4.37Osc. strength : 9.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 102a 7.5920 6.82
92a 4.6317 111a 9.5521 2.92
93a 4.6781 111a 9.5521 1.12
93a 4.6781 112a 9.7401 2.07
95a 5.1025 114a 10.0698 11.69
95a 5.1025 115a 10.1565 2.4
96a 5.2801 116a 10.2889 2.09
96a 5.2801 118a 10.5162 1.01
97a 5.8023 120a 10.6397 1.85
97a 5.8023 121a 10.7797 1.57

186 singlet∆E (eV): 4.38Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 108a 9.0326 3.29
89a 4.2778 109a 9.1308 29.1
89a 4.2778 110a 9.2825 6.81
90a 4.4708 109a 9.1308 2.89
90a 4.4708 110a 9.2825 17.51
91a 4.4911 110a 9.2825 4.66
91a 4.4911 111a 9.5521 1.09
92a 4.6317 111a 9.5521 1.95
93a 4.6781 111a 9.5521 1.02
95a 5.1025 114a 10.0698 4.2

187 singlet∆E (eV): 4.38Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 108a 9.0326 2.48
89a 4.2778 109a 9.1308 16.63
89a 4.2778 110a 9.2825 4.69
90a 4.4708 109a 9.1308 10.46
90a 4.4708 110a 9.2825 45.27
91a 4.4911 110a 9.2825 3.55
91a 4.4911 111a 9.5521 1.01
92a 4.6317 111a 9.5521 2.25
93a 4.6781 111a 9.5521 1.89
95a 5.1025 114a 10.0698 3.17

188 singlet∆E (eV): 4.39Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.2778 109a 9.1308 3.16
90a 4.4708 109a 9.1308 1.95
90a 4.4708 110a 9.2825 16.62
92a 4.6317 111a 9.5521 2.09
93a 4.6781 111a 9.5521 1.51
95a 5.1025 114a 10.0698 13.56
95a 5.1025 115a 10.1565 1.95
96a 5.2801 114a 10.0698 2.57
96a 5.2801 115a 10.1565 32.96
98a 5.8218 119a 10.5641 1.18

189 singlet∆E (eV): 4.40Osc. strength : 4.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 102a 7.5920 1.04
89a 4.2778 109a 9.1308 7.78
89a 4.2778 110a 9.2825 1.61
90a 4.4708 111a 9.5521 1.35
91a 4.4911 110a 9.2825 2.65
91a 4.4911 111a 9.5521 5.14
91a 4.4911 112a 9.7401 1.44
92a 4.6317 111a 9.5521 29.63
93a 4.6781 111a 9.5521 13.32
93a 4.6781 112a 9.7401 5.31

190 singlet∆E (eV): 4.40Osc. strength : 6.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 3.0182 102a 7.5920 1.63
89a 4.2778 109a 9.1308 2.37
92a 4.6317 111a 9.5521 6.25
93a 4.6781 111a 9.5521 3.36
98a 5.8218 121a 10.7797 3.11
98a 5.8218 122a 10.8815 1.65
99a 5.9491 118a 10.5162 2.46
99a 5.9491 119a 10.5641 11.11
99a 5.9491 121a 10.7797 14.78
99a 5.9491 122a 10.8815 17.98

191 singlet∆E (eV): 4.43Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.3414 102a 7.5920 2.31
86a 3.0182 102a 7.5920 13.56
88a 3.5192 104a 8.4873 6.75
91a 4.4911 112a 9.7401 3.32
92a 4.6317 111a 9.5521 1.24
93a 4.6781 111a 9.5521 1.54
93a 4.6781 112a 9.7401 4.5
94a 4.8248 112a 9.7401 1.66
96a 5.2801 114a 10.0698 2.04
96a 5.2801 115a 10.1565 10.92

192 singlet∆E (eV): 4.44Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 104a 8.4873 8.97
91a 4.4911 111a 9.5521 4.49
91a 4.4911 112a 9.7401 5.19
92a 4.6317 111a 9.5521 4.47
93a 4.6781 111a 9.5521 3.63
93a 4.6781 112a 9.7401 5.47
94a 4.8248 112a 9.7401 1.1
96a 5.2801 115a 10.1565 4.06
98a 5.8218 121a 10.7797 1.06
98a 5.8218 123a 10.9360 1.37

193 singlet∆E (eV): 4.44Osc. strength : 6.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 104a 8.4873 11.99
91a 4.4911 111a 9.5521 3.7
91a 4.4911 112a 9.7401 3.17
92a 4.6317 111a 9.5521 1.35
93a 4.6781 111a 9.5521 1.14
93a 4.6781 112a 9.7401 3.28
95a 5.1025 114a 10.0698 1.47
96a 5.2801 115a 10.1565 5.9
96a 5.2801 116a 10.2889 1.49
98a 5.8218 122a 10.8815 1.08

194 singlet∆E (eV): 4.44Osc. strength : 5.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.3414 102a 7.5920 1.57
86a 3.0182 102a 7.5920 5.89
91a 4.4911 111a 9.5521 3.23
91a 4.4911 112a 9.7401 2.38
92a 4.6317 111a 9.5521 6.08
92a 4.6317 112a 9.7401 1.18
93a 4.6781 111a 9.5521 1.29
93a 4.6781 112a 9.7401 1.04
95a 5.1025 114a 10.0698 5.74
95a 5.1025 115a 10.1565 1

195 singlet∆E (eV): 4.46Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.3414 102a 7.5920 1.03
86a 3.0182 102a 7.5920 5.18
87a 3.3029 104a 8.4873 4.42
88a 3.5192 104a 8.4873 18.92
88a 3.5192 105a 8.6558 1.6
91a 4.4911 111a 9.5521 5.86
91a 4.4911 112a 9.7401 1.06
92a 4.6317 111a 9.5521 1.77
95a 5.1025 114a 10.0698 2.43
98a 5.8218 122a 10.8815 2.57

196 singlet∆E (eV): 4.46Osc. strength : 4.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.3414 102a 7.5920 1.82
86a 3.0182 102a 7.5920 7.49
88a 3.5192 104a 8.4873 16.27
91a 4.4911 111a 9.5521 3.09
92a 4.6317 112a 9.7401 1.02
93a 4.6781 112a 9.7401 16.32
94a 4.8248 112a 9.7401 1.02
94a 4.8248 113a 9.9051 2.64
98a 5.8218 122a 10.8815 1.98
99a 5.9491 121a 10.7797 17.87

197 singlet∆E (eV): 4.46Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.3029 104a 8.4873 2.1
88a 3.5192 104a 8.4873 15.18
91a 4.4911 111a 9.5521 1.04
92a 4.6317 111a 9.5521 1.07
93a 4.6781 112a 9.7401 11.25
94a 4.8248 113a 9.9051 1.06
99a 5.9491 117a 10.4167 1.79
99a 5.9491 120a 10.6397 1.39
99a 5.9491 121a 10.7797 17.69
99a 5.9491 122a 10.8815 23.55

198 singlet∆E (eV): 4.49Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.4708 111a 9.5521 1.06
91a 4.4911 111a 9.5521 8.19
93a 4.6781 112a 9.7401 2.89
94a 4.8248 113a 9.9051 1.03
95a 5.1025 114a 10.0698 1.04
95a 5.1025 115a 10.1565 10.92
96a 5.2801 114a 10.0698 4.59
96a 5.2801 116a 10.2889 34.32
96a 5.2801 117a 10.4167 1.59
96a 5.2801 119a 10.5641 1.22

199 singlet∆E (eV): 4.50Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.3414 102a 7.5920 1.47
86a 3.0182 102a 7.5920 3.61
88a 3.5192 104a 8.4873 2.06
90a 4.4708 111a 9.5521 3.63
90a 4.4708 112a 9.7401 2.41
91a 4.4911 111a 9.5521 27.81
92a 4.6317 112a 9.7401 3
93a 4.6781 112a 9.7401 16.01
95a 5.1025 115a 10.1565 1.08
96a 5.2801 116a 10.2889 4.08

200 singlet∆E (eV): 4.52Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.5192 104a 8.4873 1.45
89a 4.2778 110a 9.2825 1.06
90a 4.4708 111a 9.5521 11.11
90a 4.4708 112a 9.7401 2.96
91a 4.4911 112a 9.7401 1.22
92a 4.6317 111a 9.5521 1.42
93a 4.6781 113a 9.9051 3.17
94a 4.8248 113a 9.9051 46.03
96a 5.2801 116a 10.2889 1.65
96a 5.2801 117a 10.4167 4.65

Final results

Total Energy -1962.48859899 Eh
Final Single Point Energy -1962.51622443
Nuclear Repulsion 2540.50766545 Eh

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