GENERAL INFO

Title: /Principal_dataset/3m 3m-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328619
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H12N6O2S2
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 C15 1.764937
S2 C13 1.764081
N3 C16 1.380206
N3 H20 1.007149
N3 H21 1.030166
N4 H22 1.029999
N4 C10 1.369292
N4 H23 1.006031
O5 C19 1.269428
O6 C9 1.269366
C7 H24 1.102431
C7 C8 1.513360
C7 C18 1.517556
C7 C37 1.497148
C8 C9 1.441024
C8 C10 1.400203
C9 N11 1.361105
C10 N12 1.338989
N11 C13 1.332411
N12 C13 1.348398
N14 C16 1.336891
N14 C15 1.349985
C15 N17 1.332018
C16 C18 1.396530
N17 C19 1.362087
C18 C19 1.435544
C25 C26 1.384698
C25 H32 1.086202
C25 C27 1.403671
C26 C30 1.388143
C26 H33 1.087180
C27 C28 1.406183
C27 C31 1.453142
C28 C29 1.384332
C28 H36 1.084470
C29 H35 1.087593
C29 C30 1.392347
C30 H34 1.085059
C31 H38 1.087956
C31 C37 1.339642
C37 H39 1.086905

Total SCF energy

Value Units
Total Energy -1928.77121520 Eh
Nuclear Repulsion 2591.79470563 Eh
Electronic Energy -4520.56592084 Eh
One Electron Energy -7880.09438572 Eh
Two Electron Energy 3359.52846488 Eh
Potential Energy -3850.54783111 Eh
Kinetic Energy 1921.77661590 Eh
Virial Ratio 2.00363965

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.64271 -5.88230 -0.23959
y 3.68093 -5.31352 -1.63259
z 24.00519 -25.21915 -1.21396
μ [Debye] 5.20693

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -70.882041 0.00 0 0.0000
1 singlet -70.869639 .34 2722 3673.945 6.60E-05 -7.45E-02 -1.13E-02 -4.80E-02 8.93E-02
2 singlet -70.868183 .38 3041 3287.996 1.08E-05 1.82E-02 -1.65E-02 2.37E-02 3.42E-02
3 singlet -70.864481 .48 3854 2594.736 1.18E-01 2.92 5.03E-01 -1.12 3.17
4 singlet -70.853761 .77 6207 1611.154 7.86E-02 -5.70E-01 -5.17E-01 -1.89 2.04
5 singlet -70.847412 .94 7600 1315.770 3.51E-01 -3.50 6.68E-01 1.56 3.89
6 singlet -70.843632 1.05 8430 1186.281 1.43E-03 -1.24E-01 -5.87E-02 -1.92E-01 2.36E-01
7 singlet -70.842724 1.07 8629 1158.882 1.69E-04 2.77E-02 1.60E-02 7.38E-02 8.04E-02
8 singlet -70.841022 1.12 9002 1110.815 8.53E-05 -5.38E-02 -2.88E-03 -1.47E-02 5.58E-02
9 singlet -70.840590 1.13 9097 1099.215 5.88E-03 6.41E-02 -1.10E-01 4.43E-01 4.61E-01
10 singlet -70.839002 1.17 9446 1058.661 1.19E-01 -4.36E-01 -2.51E-01 -1.97 2.03
11 singlet -70.832289 1.35 10919 915.828 2.19E-01 -1.13 -4.30E-01 -2.26 2.57
12 singlet -70.831677 1.37 11053 904.701 4.11 -2.69 -2.71 -1.03E01 1.10E01
13 singlet -70.828444 1.46 11763 850.118 4.73E-02 9.64E-01 1.80E-01 6.02E-01 1.15
14 singlet -70.827126 1.49 12052 829.713 7.97E-03 -5.80E-02 -1.11E-01 -4.49E-01 4.66E-01
15 singlet -70.826123 1.52 12272 814.839 2.61E-02 8.69E-02 3.26E-01 7.67E-01 8.38E-01
16 singlet -70.825492 1.54 12411 805.739 2.64E-03 -4.87E-02 -6.28E-02 -2.52E-01 2.64E-01
17 singlet -70.825018 1.55 12515 799.050 3.29E-04 -2.58E-02 -1.46E-02 -8.82E-02 9.31E-02
18 singlet -70.822756 1.61 13012 768.554 4.15E-02 9.85E-01 -8.38E-02 -2.69E-01 1.02
19 singlet -70.822539 1.62 13059 765.758 9.55E-03 -4.77E-01 5.02E-02 1.00E-01 4.90E-01
20 singlet -70.818394 1.73 13969 715.889 2.98E-03 -1.92E-03 -8.76E-03 2.65E-01 2.65E-01
21 singlet -70.818038 1.74 14047 711.909 3.18E-02 -5.63E-01 -1.82E-01 -6.28E-01 8.63E-01
22 singlet -70.817571 1.75 14149 706.752 2.80E-03 -2.08E-01 -1.43E-01 -3.25E-02 2.55E-01
23 singlet -70.817054 1.77 14263 701.128 4.57E-04 1.70E-03 -2.44E-02 -9.97E-02 1.02E-01
24 singlet -70.814401 1.84 14845 673.626 1.11E-01 -2.98E-02 -4.53E-01 -1.50 1.57
25 singlet -70.807092 2.04 16449 607.935 2.71E-03 -8.22E-02 -1.04E-01 -1.91E-01 2.33E-01
26 singlet -70.806490 2.06 16581 603.089 1.41E-05 1.47E-02 6.72E-03 -4.23E-03 1.67E-02
27 singlet -70.805948 2.07 16700 598.795 7.03E-06 8.59E-04 -8.46E-03 8.14E-03 1.18E-02
28 singlet -70.803227 2.14 17298 578.121 7.32E-05 2.17E-02 1.32E-02 -2.73E-02 3.72E-02
29 singlet -70.802791 2.16 17393 574.944 1.79E-03 -7.67E-02 -1.48E-01 -7.67E-02 1.84E-01
30 singlet -70.800873 2.21 17814 561.353 5.52E-05 6.93E-03 1.68E-02 2.62E-02 3.19E-02
31 singlet -70.800514 2.22 17893 558.884 6.37E-04 -4.26E-02 -2.58E-02 -9.61E-02 1.08E-01
32 singlet -70.799119 2.26 18199 549.478 6.53E-02 4.50E-01 3.53E-01 9.24E-01 1.08
33 singlet -70.797981 2.29 18449 542.041 7.93E-05 -1.34E-02 -8.42E-03 -3.41E-02 3.76E-02
34 singlet -70.796353 2.33 18806 531.746 1.93E-01 -4.56E-01 -4.75E-01 -1.71 1.83
35 singlet -70.794735 2.38 19161 521.888 2.89E-03 -3.58E-02 1.29E-01 -1.77E-01 2.22E-01
36 singlet -70.794334 2.39 19249 519.505 2.99E-02 2.88E-02 6.63E-01 -2.67E-01 7.15E-01
37 singlet -70.793577 2.41 19415 515.058 1.50E-03 8.86E-02 4.63E-02 1.24E-01 1.59E-01
38 singlet -70.793311 2.41 19474 513.516 1.89E-04 2.05E-02 6.93E-03 5.22E-02 5.65E-02
39 singlet -70.792517 2.44 19648 508.958 1.76E-02 3.26E-01 -5.47E-02 4.31E-01 5.43E-01
40 singlet -70.792365 2.44 19682 508.094 2.92E-03 1.25E-01 1.81E-01 -7.64E-03 2.21E-01
41 singlet -70.792316 2.44 19692 507.821 6.14E-02 5.52E-02 -3.42E-01 -9.52E-01 1.01
42 singlet -70.790693 2.49 20049 498.794 8.29E-03 -8.65E-02 -3.57E-01 2.61E-02 3.69E-01
43 singlet -70.790158 2.50 20166 495.892 2.74E-04 -9.57E-03 3.64E-02 5.53E-02 6.70E-02
44 singlet -70.789465 2.52 20318 492.180 8.34E-04 -2.59E-02 -7.33E-02 -8.63E-02 1.16E-01
45 singlet -70.788826 2.54 20458 488.807 2.89E-02 4.29E-01 -2.09E-01 4.86E-01 6.82E-01
46 singlet -70.787161 2.58 20824 480.227 2.71E-04 2.28E-02 4.89E-02 3.70E-02 6.54E-02
47 singlet -70.786762 2.59 20911 478.218 1.42E-02 -2.85E-02 4.54E-01 1.32E-01 4.73E-01
48 singlet -70.786662 2.60 20933 477.715 2.39E-02 1.78E-01 -5.49E-01 -2.07E-01 6.13E-01
49 singlet -70.785659 2.62 21153 472.743 1.03E-02 2.61E-01 -7.36E-02 2.96E-01 4.01E-01
50 singlet -70.785195 2.64 21255 470.481 1.07E-02 -1.80E-01 -3.42E-01 1.32E-01 4.08E-01
51 singlet -70.785094 2.64 21277 469.990 2.24E-02 1.89E-01 4.24E-02 5.56E-01 5.89E-01
52 singlet -70.783844 2.67 21552 464.006 7.51E-05 -8.30E-04 -1.02E-02 -3.22E-02 3.39E-02
53 singlet -70.783492 2.68 21629 462.350 1.10E-03 -7.67E-02 2.21E-02 -1.02E-01 1.29E-01
54 singlet -70.783132 2.69 21708 460.665 2.63E-02 9.18E-02 6.13E-01 1.22E-01 6.32E-01
55 singlet -70.783112 2.69 21712 460.571 2.16E-02 -2.42E-01 3.86E-01 -3.46E-01 5.73E-01
56 singlet -70.782951 2.70 21748 459.826 1.02E-02 6.54E-02 3.79E-01 8.25E-02 3.94E-01
57 singlet -70.782333 2.71 21883 456.973 1.92E-04 4.40E-02 2.94E-02 9.18E-03 5.37E-02
58 singlet -70.781863 2.73 21986 454.832 6.63E-05 -1.50E-02 2.42E-03 2.75E-02 3.14E-02
59 singlet -70.781357 2.74 22097 452.547 1.58E-03 -9.32E-03 3.96E-02 1.48E-01 1.53E-01
60 singlet -70.780535 2.76 22278 448.882 1.37E-01 2.68E-01 3.05E-02 1.40 1.42
61 singlet -70.778579 2.82 22707 440.392 9.15E-03 7.69E-02 2.63E-01 2.39E-01 3.64E-01
62 singlet -70.778144 2.83 22803 438.549 2.22E-02 5.63E-01 -5.20E-02 -2.59E-02 5.66E-01
63 singlet -70.777816 2.84 22875 437.171 6.06E-03 8.34E-02 3.26E-02 -2.81E-01 2.95E-01
64 singlet -70.776992 2.86 23056 433.739 3.28E-04 -1.53E-02 -1.66E-02 -6.46E-02 6.84E-02
65 singlet -70.776920 2.86 23071 433.442 1.80E-02 -2.68E-01 6.40E-02 4.26E-01 5.07E-01
66 singlet -70.776145 2.88 23241 430.273 3.77E-04 -3.19E-02 -6.54E-02 6.10E-03 7.30E-02
67 singlet -70.774932 2.91 23508 425.399 4.38E-03 -1.43E-02 -2.33E-01 -8.30E-02 2.47E-01
68 singlet -70.773700 2.95 23778 420.560 1.15E-05 -1.11E-02 -1.52E-03 -5.79E-03 1.26E-02
69 singlet -70.772637 2.98 24011 416.475 5.39E-03 -1.81E-02 2.22E-01 1.55E-01 2.71E-01
70 singlet -70.772551 2.98 24030 416.149 2.46E-02 1.61E-01 2.77E-01 4.84E-01 5.81E-01
71 singlet -70.771900 3.00 24173 413.688 1.27E-03 1.25E-02 -4.17E-02 -1.24E-01 1.31E-01
72 singlet -70.771484 3.01 24264 412.133 3.55E-02 -1.11E-01 -5.11E-01 -4.55E-01 6.94E-01
73 singlet -70.771301 3.01 24305 411.449 3.76E-03 2.69E-02 -2.20E-01 -4.27E-02 2.25E-01
74 singlet -70.770452 3.04 24491 408.321 3.55E-02 -4.45E-02 6.85E-01 -8.12E-02 6.91E-01
75 singlet -70.768420 3.09 24937 401.018 1.16E-03 1.07E-01 -4.14E-02 4.58E-02 1.24E-01
76 singlet -70.767755 3.11 25083 398.686 1.91E-05 -1.02E-02 7.83E-03 -9.19E-03 1.58E-02
77 singlet -70.767458 3.12 25148 397.650 1.97E-02 -2.76E-02 -2.27E-01 -4.53E-01 5.07E-01
78 singlet -70.766434 3.15 25373 394.129 1.06E-02 -1.55E-01 1.04E-01 -3.20E-01 3.71E-01
79 singlet -70.766106 3.15 25445 393.015 1.50E-02 1.66E-01 -1.10E-01 3.93E-01 4.41E-01
80 singlet -70.765844 3.16 25502 392.129 3.90E-02 -1.25E-01 1.84E-01 -6.73E-01 7.09E-01
81 singlet -70.764709 3.19 25751 388.334 1.43E-03 -9.03E-02 -2.55E-03 -1.01E-01 1.35E-01
82 singlet -70.764073 3.21 25891 386.240 4.16E-03 -1.81E-01 -8.31E-02 -1.14E-01 2.30E-01
83 singlet -70.762447 3.25 26248 380.990 1.69E-03 5.18E-02 -7.20E-02 1.15E-01 1.45E-01
84 singlet -70.761955 3.27 26356 379.427 3.53E-04 3.30E-02 4.39E-02 3.72E-02 6.64E-02
85 singlet -70.761049 3.29 26555 376.587 5.40E-04 -1.00E-05 -4.61E-02 -6.75E-02 8.18E-02
86 singlet -70.760851 3.30 26598 375.972 7.88E-04 -7.73E-02 5.44E-02 -2.84E-02 9.87E-02
87 singlet -70.760377 3.31 26702 374.507 3.82E-05 -1.70E-02 -1.24E-02 -5.10E-03 2.16E-02
88 singlet -70.760324 3.31 26714 374.344 3.94E-05 2.20E-04 2.02E-02 8.75E-03 2.21E-02
89 singlet -70.760099 3.32 26763 373.653 4.16E-04 -5.68E-03 1.10E-02 7.04E-02 7.15E-02
90 singlet -70.758825 3.35 27043 369.790 2.56E-03 6.93E-02 -4.35E-02 -1.56E-01 1.76E-01
91 singlet -70.758174 3.37 27186 367.846 1.33E-01 -2.16E-02 2.26E-01 1.25 1.27
92 singlet -70.757649 3.38 27301 366.294 1.25E-04 1.17E-03 -1.11E-02 -3.72E-02 3.88E-02
93 singlet -70.757024 3.40 27438 364.463 5.83E-03 -5.98E-02 -1.11E-01 -2.32E-01 2.64E-01
94 singlet -70.756209 3.42 27617 362.102 1.98E-03 3.80E-02 1.34E-01 6.39E-02 1.53E-01
95 singlet -70.755528 3.44 27766 360.154 5.52E-03 5.52E-02 -1.09E-01 2.24E-01 2.56E-01
96 singlet -70.755253 3.45 27827 359.371 5.65E-05 1.52E-02 -6.49E-04 2.08E-02 2.58E-02
97 singlet -70.754940 3.46 27895 358.487 3.71E-04 -5.91E-02 -2.96E-02 3.69E-04 6.61E-02
98 singlet -70.754623 3.47 27965 357.595 6.39E-03 1.69E-01 1.03E-02 2.15E-01 2.74E-01
99 singlet -70.754318 3.48 28032 356.740 8.08E-02 1.08E-01 3.04E-01 9.19E-01 9.74E-01
100 singlet -70.753881 3.49 28128 355.524 5.96E-04 2.93E-02 -4.30E-02 -6.52E-02 8.35E-02
101 singlet -70.753512 3.50 28209 354.505 1.68E-03 -6.17E-02 -5.68E-03 1.25E-01 1.40E-01
102 singlet -70.752930 3.51 28336 352.906 4.40E-03 -2.98E-02 -2.06E-01 8.75E-02 2.26E-01
103 singlet -70.752092 3.54 28520 350.631 1.04E-01 -1.64E-01 -3.91E-01 -1.01 1.09
104 singlet -70.751863 3.54 28571 350.013 4.98E-02 2.39E-02 2.75E-02 7.57E-01 7.58E-01
105 singlet -70.751239 3.56 28708 348.343 8.65E-04 -1.93E-02 -5.21E-02 -8.26E-02 9.96E-02
106 singlet -70.751129 3.56 28732 348.052 1.06E-02 -2.00E-05 -1.96E-01 2.89E-01 3.49E-01
107 singlet -70.750523 3.58 28865 346.448 4.07E-05 1.84E-02 5.10E-04 -1.11E-02 2.16E-02
108 singlet -70.750388 3.58 28894 346.092 1.14E-03 -9.94E-02 5.63E-02 4.49E-03 1.14E-01
109 singlet -70.750016 3.59 28976 345.117 2.77E-03 8.61E-02 2.52E-02 1.53E-01 1.77E-01
110 singlet -70.749963 3.59 28988 344.979 5.13E-04 2.37E-02 7.19E-02 9.32E-03 7.64E-02
111 singlet -70.749431 3.61 29104 343.595 1.74E-04 1.81E-02 -3.14E-02 2.57E-02 4.44E-02
112 singlet -70.748683 3.63 29269 341.667 2.04E-03 7.06E-03 2.79E-02 1.49E-01 1.51E-01
113 singlet -70.748492 3.63 29311 341.177 2.38E-03 4.46E-02 5.87E-02 1.46E-01 1.63E-01
114 singlet -70.748376 3.64 29336 340.883 1.02E-02 6.66E-02 5.56E-02 3.27E-01 3.39E-01
115 singlet -70.748100 3.64 29397 340.179 7.57E-02 2.81E-01 2.27E-01 8.47E-01 9.21E-01
116 singlet -70.747584 3.66 29510 338.875 6.36E-02 1.92E-01 -1.26E-01 -8.10E-01 8.42E-01
117 singlet -70.747073 3.67 29622 337.591 1.37E-01 2.55E-01 2.71E-01 1.18 1.23
118 singlet -70.746946 3.68 29650 337.273 4.14E-03 1.39E-02 -2.13E-01 1.99E-02 2.14E-01
119 singlet -70.746305 3.69 29791 335.680 4.53E-03 1.04E-01 -6.54E-02 -1.86E-01 2.23E-01
120 singlet -70.746102 3.70 29835 335.179 3.68E-02 -2.73E-01 2.18E-01 -5.33E-01 6.37E-01
121 singlet -70.746010 3.70 29855 334.953 3.26E-03 5.37E-02 -1.71E-01 6.24E-02 1.89E-01
122 singlet -70.745864 3.71 29887 334.593 4.74E-02 -6.95E-01 1.81E-01 -7.10E-02 7.22E-01
123 singlet -70.745419 3.72 29985 333.505 2.73E-02 -1.82E-01 3.89E-01 3.39E-01 5.48E-01
124 singlet -70.745316 3.72 30008 333.253 8.67E-03 9.68E-02 1.81E-01 2.29E-01 3.08E-01
125 singlet -70.744632 3.74 30158 331.595 3.42E-03 -3.58E-02 -1.87E-01 3.16E-02 1.93E-01
126 singlet -70.744220 3.75 30248 330.603 3.02E-04 4.35E-02 -2.86E-02 2.39E-02 5.74E-02
127 singlet -70.743798 3.76 30341 329.593 1.26E-03 9.28E-02 -4.78E-02 5.26E-02 1.16E-01
128 singlet -70.743384 3.77 30432 328.609 5.10E-03 -9.09E-02 -1.27E-01 -1.74E-01 2.34E-01
129 singlet -70.743183 3.78 30476 328.135 2.76E-02 -6.62E-02 -1.44E-01 -5.22E-01 5.46E-01
130 singlet -70.742757 3.79 30569 327.131 1.75E-03 -3.21E-02 1.29E-01 -3.34E-02 1.37E-01
131 singlet -70.742587 3.79 30606 326.733 8.50E-03 -1.46E-01 2.15E-02 -2.63E-01 3.02E-01
132 singlet -70.742149 3.81 30703 325.709 2.47E-03 -1.42E-02 -1.47E-01 -6.81E-02 1.62E-01
133 singlet -70.741856 3.81 30767 325.028 3.40E-03 -1.54E-02 1.55E-01 1.09E-01 1.90E-01
134 singlet -70.741729 3.82 30795 324.733 1.54E-03 -2.57E-02 9.47E-02 8.30E-02 1.28E-01
135 singlet -70.741131 3.83 30926 323.355 1.56E-02 1.50E-01 2.14E-01 3.13E-01 4.08E-01
136 singlet -70.740454 3.85 31075 321.809 5.46E-03 4.15E-02 -2.18E-02 2.35E-01 2.40E-01
137 singlet -70.740427 3.85 31080 321.749 7.74E-03 -4.45E-02 1.54E-02 2.82E-01 2.86E-01
138 singlet -70.740049 3.86 31163 320.892 7.30E-04 3.09E-02 -4.66E-02 6.76E-02 8.78E-02
139 singlet -70.739824 3.87 31213 320.384 6.62E-03 1.29E-01 1.09E-02 -2.30E-01 2.64E-01
140 singlet -70.739298 3.88 31328 319.203 5.01E-03 -1.02E-01 -1.87E-01 -8.47E-02 2.29E-01
141 singlet -70.739272 3.88 31334 319.146 2.21E-03 -7.25E-02 -1.08E-01 -7.92E-02 1.52E-01
142 singlet -70.739060 3.89 31381 318.672 7.88E-03 -1.25E-01 -2.30E-01 -1.18E-01 2.87E-01
143 singlet -70.738952 3.89 31404 318.431 1.83E-03 8.04E-02 -1.01E-02 1.12E-01 1.38E-01
144 singlet -70.738666 3.90 31467 317.796 2.57E-03 7.67E-02 -2.60E-02 -1.42E-01 1.63E-01
145 singlet -70.738484 3.91 31507 317.392 2.10E-04 -1.91E-03 -4.44E-02 -1.48E-02 4.69E-02
146 singlet -70.738103 3.92 31591 316.553 4.27E-03 1.56E-01 9.96E-02 -9.99E-02 2.11E-01
147 singlet -70.737908 3.92 31633 316.124 5.65E-03 -2.03E-01 1.98E-02 1.30E-01 2.42E-01
148 singlet -70.737397 3.94 31745 315.009 3.82E-03 1.37E-01 8.12E-02 1.19E-01 1.99E-01
149 singlet -70.737289 3.94 31769 314.774 5.55E-03 -1.19E-01 9.09E-02 1.87E-01 2.39E-01
150 singlet -70.736965 3.95 31840 314.070 1.04E-02 -3.08E-01 -5.85E-03 1.16E-01 3.29E-01
151 singlet -70.736705 3.95 31897 313.509 1.04E-01 9.53E-01 -6.45E-02 -4.08E-01 1.03
152 singlet -70.736661 3.96 31907 313.412 5.38E-03 1.24E-01 -7.15E-02 -1.86E-01 2.35E-01
153 singlet -70.736280 3.97 31991 312.593 2.83E-03 2.31E-02 -1.69E-01 2.15E-03 1.70E-01
154 singlet -70.736150 3.97 32019 312.315 8.70E-03 7.38E-02 -8.73E-02 -2.76E-01 2.99E-01
155 singlet -70.736020 3.97 32048 312.038 5.95E-04 -2.75E-02 1.36E-02 7.19E-02 7.82E-02
156 singlet -70.735565 3.99 32148 311.069 5.95E-03 -9.75E-02 6.86E-02 2.16E-01 2.46E-01
157 singlet -70.735364 3.99 32192 310.643 2.87E-03 -3.65E-02 8.89E-03 -1.67E-01 1.71E-01
158 singlet -70.734748 4.01 32327 309.342 2.85E-03 -1.27E-01 1.12E-01 8.85E-03 1.70E-01
159 singlet -70.734565 4.01 32367 308.958 2.33E-03 5.64E-02 1.35E-01 4.59E-02 1.54E-01
160 singlet -70.734218 4.02 32443 308.234 7.06E-05 -1.24E-02 8.67E-03 -2.20E-02 2.68E-02
161 singlet -70.734007 4.03 32490 307.793 8.71E-04 -5.00E-02 -6.37E-02 4.74E-02 9.39E-02
162 singlet -70.733866 4.03 32520 307.502 4.51E-03 -5.08E-03 -1.21E-01 -1.76E-01 2.13E-01
163 singlet -70.733525 4.04 32595 306.796 2.04E-03 9.93E-02 -9.20E-02 -4.82E-02 1.43E-01
164 singlet -70.733313 4.05 32642 306.359 1.88E-03 1.17E-01 4.98E-02 -5.27E-02 1.37E-01
165 singlet -70.733151 4.05 32677 306.025 2.83E-03 -2.45E-02 -1.65E-01 2.54E-02 1.69E-01
166 singlet -70.732641 4.07 32789 304.980 4.34E-04 3.40E-02 5.32E-02 -1.90E-02 6.60E-02
167 singlet -70.732317 4.07 32860 304.321 1.31E-03 -6.11E-02 9.47E-02 2.24E-02 1.14E-01
168 singlet -70.732015 4.08 32927 303.707 2.67E-02 4.77E-01 -2.87E-02 1.97E-01 5.17E-01
169 singlet -70.731630 4.09 33011 302.930 3.11E-02 -4.70E-01 1.84E-01 2.33E-01 5.57E-01
170 singlet -70.731248 4.10 33095 302.162 7.07E-03 -1.73E-01 7.08E-02 1.87E-01 2.65E-01
171 singlet -70.731042 4.11 33140 301.751 5.67E-03 -1.96E-01 -1.31E-01 1.85E-02 2.37E-01
172 singlet -70.730815 4.12 33190 301.298 6.38E-03 1.75E-01 7.75E-02 -1.63E-01 2.51E-01
173 singlet -70.730291 4.13 33305 300.258 8.07E-04 -8.15E-02 -3.62E-02 4.27E-03 8.93E-02
174 singlet -70.730245 4.13 33315 300.166 1.61E-02 2.05E-01 -1.37E-01 -3.14E-01 3.99E-01
175 singlet -70.729962 4.14 33377 299.608 1.58E-03 9.96E-02 -6.85E-02 3.13E-02 1.25E-01
176 singlet -70.729186 4.16 33548 298.087 4.42E-03 1.06E-01 -7.78E-02 -1.61E-01 2.08E-01
177 singlet -70.729009 4.16 33587 297.741 5.16E-03 3.78E-02 -1.53E-03 2.21E-01 2.24E-01
178 singlet -70.728316 4.18 33739 296.400 1.36E-02 -1.91E-02 -1.61E-01 3.26E-01 3.64E-01
179 singlet -70.728225 4.19 33758 296.225 2.14E-03 7.62E-02 -5.14E-02 -1.11E-01 1.44E-01
180 singlet -70.727153 4.21 33994 294.175 6.08E-03 1.13E-01 -2.06E-01 -5.79E-02 2.42E-01
181 singlet -70.726731 4.23 34086 293.375 3.73E-03 1.81E-01 4.38E-02 3.30E-02 1.89E-01
182 singlet -70.726583 4.23 34119 293.095 3.26E-02 -5.25E-01 8.09E-02 -1.80E-01 5.61E-01
183 singlet -70.726357 4.24 34169 292.670 2.37E-02 2.88E-01 -1.27E-01 3.59E-01 4.78E-01
184 singlet -70.726219 4.24 34199 292.410 3.12E-04 -1.98E-02 4.53E-02 -2.35E-02 5.48E-02
185 singlet -70.725801 4.25 34291 291.628 9.18E-03 2.61E-01 2.99E-03 1.40E-01 2.96E-01
186 singlet -70.725673 4.25 34319 291.390 4.28E-02 -6.26E-01 7.63E-02 1.13E-01 6.41E-01
187 singlet -70.725368 4.26 34386 290.822 1.90E-02 -3.14E-01 2.30E-02 2.86E-01 4.26E-01
188 singlet -70.725241 4.27 34413 290.588 4.89E-04 -3.74E-02 -9.32E-03 5.65E-02 6.84E-02
189 singlet -70.725032 4.27 34459 290.200 4.80E-02 4.96E-01 -5.17E-02 -4.57E-01 6.77E-01
190 singlet -70.724378 4.29 34603 288.996 1.15E-02 -9.38E-02 1.41E-01 2.83E-01 3.30E-01
191 singlet -70.724267 4.29 34627 288.793 4.52E-03 9.72E-02 -1.37E-01 -1.20E-01 2.07E-01
192 singlet -70.723666 4.31 34759 287.698 8.69E-03 -2.63E-01 1.07E-01 3.82E-02 2.87E-01
193 singlet -70.723622 4.31 34769 287.617 7.61E-03 1.97E-01 -7.17E-02 -1.67E-01 2.68E-01
194 singlet -70.723109 4.32 34881 286.688 6.36E-03 2.29E-01 3.40E-02 -7.96E-02 2.45E-01
195 singlet -70.722797 4.33 34950 286.126 6.17E-04 -2.28E-02 7.25E-02 -5.32E-03 7.62E-02
196 singlet -70.722771 4.33 34956 286.080 3.24E-03 -1.24E-01 1.21E-01 -1.31E-02 1.74E-01
197 singlet -70.721931 4.36 35140 284.580 4.50E-02 -5.62E-01 1.51E-02 3.25E-01 6.49E-01
198 singlet -70.721421 4.37 35252 283.675 3.27E-04 -3.20E-02 3.16E-02 -3.21E-02 5.53E-02
199 singlet -70.721008 4.38 35342 282.949 5.54E-03 1.35E-01 -1.32E-01 -1.25E-01 2.27E-01
200 singlet -70.720609 4.39 35430 282.249 7.66E-03 2.47E-01 -3.03E-02 9.54E-02 2.66E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.34Osc. strength : 6.60E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 104a 5.7700 84.14
102a 4.9899 104a 5.7700 15.54

2 singlet∆E (eV): 0.38Osc. strength : 1.08E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 104a 5.7700 98.01
102a 4.9899 104a 5.7700 1.39

3 singlet∆E (eV): 0.48Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.4627 105a 6.3441 98.81

4 singlet∆E (eV): 0.77Osc. strength : 7.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.4627 104a 5.7700 6.9
103a 5.4627 106a 6.8031 91.72

5 singlet∆E (eV): 0.94Osc. strength : 3.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 104a 5.7700 1.1
95a 3.8026 104a 5.7700 1.18
100a 4.9531 104a 5.7700 1.69
101a 4.9609 104a 5.7700 14
102a 4.9899 104a 5.7700 76.07

6 singlet∆E (eV): 1.05Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.9899 105a 6.3441 98.82

7 singlet∆E (eV): 1.07Osc. strength : 1.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 105a 6.3441 99.27

8 singlet∆E (eV): 1.12Osc. strength : 8.53E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 105a 6.3441 99.14

9 singlet∆E (eV): 1.13Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 104a 5.7700 1.96
98a 4.2374 104a 5.7700 95.11

10 singlet∆E (eV): 1.17Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 104a 5.7700 1.29
96a 3.8435 104a 5.7700 1.56
97a 3.9423 104a 5.7700 8.15
99a 4.4072 104a 5.7700 83.96
103a 5.4627 104a 5.7700 1.31

11 singlet∆E (eV): 1.35Osc. strength : 2.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 104a 5.7700 1.05
95a 3.8026 104a 5.7700 3.13
96a 3.8435 104a 5.7700 16.78
97a 3.9423 104a 5.7700 70.86
99a 4.4072 104a 5.7700 2.5
103a 5.4627 104a 5.7700 3.54

12 singlet∆E (eV): 1.37Osc. strength : 4.11

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 104a 5.7700 4.93
99a 4.4072 104a 5.7700 1.17
103a 5.4627 104a 5.7700 75.56
103a 5.4627 106a 6.8031 6.58
103a 5.4627 108a 7.8371 1.07

13 singlet∆E (eV): 1.46Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 104a 5.7700 78.07
96a 3.8435 104a 5.7700 18.21

14 singlet∆E (eV): 1.49Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 105a 6.3441 1.31
101a 4.9609 106a 6.8031 5.78
102a 4.9899 106a 6.8031 92.04

15 singlet∆E (eV): 1.52Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 104a 5.7700 10.42
95a 3.8026 104a 5.7700 13.32
96a 3.8435 104a 5.7700 46.16
97a 3.9423 104a 5.7700 17.51
98a 4.2374 104a 5.7700 1.17
99a 4.4072 104a 5.7700 7.61

16 singlet∆E (eV): 1.54Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 106a 6.8031 98.18

17 singlet∆E (eV): 1.55Osc. strength : 3.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 106a 6.8031 92.47
102a 4.9899 106a 6.8031 6.27

18 singlet∆E (eV): 1.61Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 104a 5.7700 28.68
94a 3.7315 104a 5.7700 44.73
95a 3.8026 104a 5.7700 1.77
96a 3.8435 104a 5.7700 4.13
99a 4.4072 105a 6.3441 17.81
102a 4.9899 104a 5.7700 1.18

19 singlet∆E (eV): 1.62Osc. strength : 9.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 104a 5.7700 8.22
94a 3.7315 104a 5.7700 7.35
96a 3.8435 104a 5.7700 1.5
99a 4.4072 105a 6.3441 79.79

20 singlet∆E (eV): 1.73Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 104a 5.7700 82.09
93a 3.5864 104a 5.7700 8.34
94a 3.7315 104a 5.7700 4.03
98a 4.2374 105a 6.3441 1.93
103a 5.4627 107a 7.8207 2.4

21 singlet∆E (eV): 1.74Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 104a 5.7700 5.59
93a 3.5864 104a 5.7700 2.52
103a 5.4627 107a 7.8207 81.18
103a 5.4627 108a 7.8371 8.26

22 singlet∆E (eV): 1.75Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 104a 5.7700 9.1
93a 3.5864 104a 5.7700 49.82
94a 3.7315 104a 5.7700 27.24
95a 3.8026 104a 5.7700 1.28
96a 3.8435 104a 5.7700 3.32
98a 4.2374 104a 5.7700 1.33
103a 5.4627 107a 7.8207 5.71

23 singlet∆E (eV): 1.77Osc. strength : 4.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 104a 5.7700 1.97
98a 4.2374 105a 6.3441 97.07

24 singlet∆E (eV): 1.84Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.4627 107a 7.8207 9.14
103a 5.4627 108a 7.8371 88.42

25 singlet∆E (eV): 2.04Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.4627 109a 8.0725 99.18

26 singlet∆E (eV): 2.06Osc. strength : 1.41E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 105a 6.3441 2.02
97a 3.9423 105a 6.3441 36.4
98a 4.2374 106a 6.8031 2.04
99a 4.4072 106a 6.8031 58.52

27 singlet∆E (eV): 2.07Osc. strength : 7.03E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 3.9423 105a 6.3441 61.3
99a 4.4072 106a 6.8031 37.56

28 singlet∆E (eV): 2.14Osc. strength : 7.32E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 105a 6.3441 94.38
97a 3.9423 105a 6.3441 1.15
99a 4.4072 106a 6.8031 1.01

29 singlet∆E (eV): 2.16Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.9899 110a 8.1001 1.47
103a 5.4627 110a 8.1001 92.82
103a 5.4627 111a 8.2634 3.37

30 singlet∆E (eV): 2.21Osc. strength : 5.52E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 105a 6.3441 95.57
98a 4.2374 106a 6.8031 1.83

31 singlet∆E (eV): 2.22Osc. strength : 6.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 105a 6.3441 1.93
98a 4.2374 106a 6.8031 93.97
99a 4.4072 106a 6.8031 1.57

32 singlet∆E (eV): 2.26Osc. strength : 6.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 5.4627 110a 8.1001 3.48
103a 5.4627 111a 8.2634 92.13
103a 5.4627 112a 8.3757 1.21

33 singlet∆E (eV): 2.29Osc. strength : 7.93E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 105a 6.3441 1.55
94a 3.7315 105a 6.3441 94.23
96a 3.8435 105a 6.3441 1.06

34 singlet∆E (eV): 2.33Osc. strength : 1.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 107a 7.8207 1.31
101a 4.9609 107a 7.8207 9.36
101a 4.9609 108a 7.8371 1.22
102a 4.9899 107a 7.8207 73.22
102a 4.9899 108a 7.8371 8.4
103a 5.4627 111a 8.2634 1.7

35 singlet∆E (eV): 2.38Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 107a 7.8207 1.32
101a 4.9609 108a 7.8371 36.67
101a 4.9609 114a 8.6307 1.11
102a 4.9899 108a 7.8371 32.59
102a 4.9899 114a 8.6307 1.36
103a 5.4627 112a 8.3757 21.34

36 singlet∆E (eV): 2.39Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 107a 7.8207 1.22
101a 4.9609 108a 7.8371 32.41
101a 4.9609 114a 8.6307 1.07
103a 5.4627 112a 8.3757 60.57

37 singlet∆E (eV): 2.41Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 107a 7.8207 81.43
101a 4.9609 108a 7.8371 4.37
102a 4.9899 107a 7.8207 12.81

38 singlet∆E (eV): 2.41Osc. strength : 1.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 105a 6.3441 95.77
94a 3.7315 105a 6.3441 2.06

39 singlet∆E (eV): 2.44Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 2.7520 104a 5.7700 81.27
100a 4.9531 107a 7.8207 14.67
100a 4.9531 108a 7.8371 2.01

40 singlet∆E (eV): 2.44Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 107a 7.8207 2.84
101a 4.9609 107a 7.8207 4.42
101a 4.9609 108a 7.8371 17.33
102a 4.9899 107a 7.8207 8.19
102a 4.9899 108a 7.8371 48.86
103a 5.4627 112a 8.3757 11.97

41 singlet∆E (eV): 2.44Osc. strength : 6.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 2.7520 104a 5.7700 16.4
100a 4.9531 107a 7.8207 66.32
100a 4.9531 108a 7.8371 9.5
101a 4.9609 108a 7.8371 1.46
102a 4.9899 108a 7.8371 3.7

42 singlet∆E (eV): 2.49Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 107a 7.8207 3.92
100a 4.9531 108a 7.8371 10.91
100a 4.9531 110a 8.1001 63.59
100a 4.9531 113a 8.5831 19.37

43 singlet∆E (eV): 2.50Osc. strength : 2.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 105a 6.3441 94.68
97a 3.9423 106a 6.8031 2.11

44 singlet∆E (eV): 2.52Osc. strength : 8.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 105a 6.3441 2.24
95a 3.8026 106a 6.8031 1.38
97a 3.9423 106a 6.8031 94.59

45 singlet∆E (eV): 2.54Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 113a 8.5831 1.63
101a 4.9609 110a 8.1001 3.98
101a 4.9609 113a 8.5831 1.92
102a 4.9899 110a 8.1001 27.71
102a 4.9899 113a 8.5831 10.57
103a 5.4627 110a 8.1001 1.17
103a 5.4627 113a 8.5831 48.77

46 singlet∆E (eV): 2.58Osc. strength : 2.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 106a 6.8031 1.05
96a 3.8435 106a 6.8031 92.59
100a 4.9531 108a 7.8371 1.59

47 singlet∆E (eV): 2.59Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 106a 6.8031 1.71
100a 4.9531 107a 7.8207 7.35
100a 4.9531 108a 7.8371 59.37
100a 4.9531 110a 8.1001 4.91
100a 4.9531 113a 8.5831 7.59
102a 4.9899 109a 8.0725 1.08
102a 4.9899 114a 8.6307 2.23
103a 5.4627 114a 8.6307 10.42

48 singlet∆E (eV): 2.60Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 107a 7.8207 1.31
100a 4.9531 108a 7.8371 12.7
100a 4.9531 113a 8.5831 1.45
102a 4.9899 109a 8.0725 2.59
102a 4.9899 112a 8.3757 4.53
102a 4.9899 114a 8.6307 11.71
102a 4.9899 115a 8.6916 1.91
103a 5.4627 114a 8.6307 56.21

49 singlet∆E (eV): 2.62Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 110a 8.1001 1.38
101a 4.9609 110a 8.1001 6.3
102a 4.9899 109a 8.0725 1.6
102a 4.9899 110a 8.1001 53.35
102a 4.9899 113a 8.5831 5.42
103a 5.4627 113a 8.5831 26.42

50 singlet∆E (eV): 2.64Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 108a 7.8371 4.38
101a 4.9609 109a 8.0725 9.91
101a 4.9609 111a 8.2634 6.88
101a 4.9609 112a 8.3757 17.63
101a 4.9609 114a 8.6307 40.01
101a 4.9609 115a 8.6916 4.52
102a 4.9899 112a 8.3757 1.89
102a 4.9899 114a 8.6307 4.24
103a 5.4627 114a 8.6307 6.51

51 singlet∆E (eV): 2.64Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 109a 8.0725 5.23
102a 4.9899 109a 8.0725 86.26
102a 4.9899 110a 8.1001 1.71
103a 5.4627 114a 8.6307 3.72

52 singlet∆E (eV): 2.67Osc. strength : 7.51E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 106a 6.8031 1.83
95a 3.8026 106a 6.8031 94.17
96a 3.8435 106a 6.8031 1.45
97a 3.9423 106a 6.8031 1.34

53 singlet∆E (eV): 2.68Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.5617 104a 5.7700 98.1

54 singlet∆E (eV): 2.69Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 108a 7.8371 1.09
100a 4.9531 110a 8.1001 21.1
100a 4.9531 111a 8.2634 4.1
100a 4.9531 113a 8.5831 53.79
101a 4.9609 109a 8.0725 1.66
103a 5.4627 115a 8.6916 11.85

55 singlet∆E (eV): 2.69Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 110a 8.1001 4.01
100a 4.9531 113a 8.5831 9.51
101a 4.9609 109a 8.0725 7.32
102a 4.9899 111a 8.2634 1.53
102a 4.9899 114a 8.6307 1.31
103a 5.4627 114a 8.6307 1.56
103a 5.4627 115a 8.6916 69.35

56 singlet∆E (eV): 2.70Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 109a 8.0725 73.82
101a 4.9609 112a 8.3757 1.63
101a 4.9609 114a 8.6307 5.64
102a 4.9899 109a 8.0725 6.23
103a 5.4627 115a 8.6916 8.07

57 singlet∆E (eV): 2.71Osc. strength : 1.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 110a 8.1001 86.6
102a 4.9899 110a 8.1001 10.72

58 singlet∆E (eV): 2.73Osc. strength : 6.63E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 106a 6.8031 1.01
94a 3.7315 106a 6.8031 93.76
95a 3.8026 106a 6.8031 2.33
96a 3.8435 106a 6.8031 1.15

59 singlet∆E (eV): 2.74Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 109a 8.0725 98.11

60 singlet∆E (eV): 2.76Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.9899 111a 8.2634 5.33
103a 5.4627 115a 8.6916 1.12
103a 5.4627 116a 8.8125 86.93

61 singlet∆E (eV): 2.82Osc. strength : 9.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 114a 8.6307 3.27
101a 4.9609 115a 8.6916 1.7
102a 4.9899 111a 8.2634 71.23
102a 4.9899 112a 8.3757 9.54
102a 4.9899 115a 8.6916 2.31
103a 5.4627 114a 8.6307 1.97
103a 5.4627 115a 8.6916 1.07
103a 5.4627 116a 8.8125 4.42

62 singlet∆E (eV): 2.83Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.4473 104a 5.7700 96.5

63 singlet∆E (eV): 2.84Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 111a 8.2634 62.77
101a 4.9609 112a 8.3757 9.66
101a 4.9609 114a 8.6307 8.79
101a 4.9609 115a 8.6916 9.14
102a 4.9899 111a 8.2634 1.71
102a 4.9899 114a 8.6307 1.89
103a 5.4627 116a 8.8125 1.13

64 singlet∆E (eV): 2.86Osc. strength : 3.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 106a 6.8031 5.49
93a 3.5864 106a 6.8031 90.17
94a 3.7315 106a 6.8031 1.72

65 singlet∆E (eV): 2.86Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.4473 104a 5.7700 1.24
98a 4.2374 107a 7.8207 5.02
99a 4.4072 107a 7.8207 77.32
99a 4.4072 108a 7.8371 11.55

66 singlet∆E (eV): 2.88Osc. strength : 3.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 110a 8.1001 1.13
100a 4.9531 111a 8.2634 89.23
100a 4.9531 113a 8.5831 3.43
100a 4.9531 116a 8.8125 2.27
102a 4.9899 112a 8.3757 1.32

67 singlet∆E (eV): 2.91Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 108a 7.8371 3.79
100a 4.9531 111a 8.2634 1.5
101a 4.9609 112a 8.3757 9.6
102a 4.9899 111a 8.2634 8.16
102a 4.9899 112a 8.3757 64.57
103a 5.4627 114a 8.6307 3.5
103a 5.4627 116a 8.8125 1.4

68 singlet∆E (eV): 2.95Osc. strength : 1.15E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 106a 6.8031 92.05
93a 3.5864 106a 6.8031 6.32

69 singlet∆E (eV): 2.98Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 107a 7.8207 7.92
98a 4.2374 108a 7.8371 15.45
99a 4.4072 107a 7.8207 3.73
99a 4.4072 108a 7.8371 56.24
102a 4.9899 112a 8.3757 3.06
103a 5.4627 117a 9.0129 6.81

70 singlet∆E (eV): 2.98Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 107a 7.8207 71.01
98a 4.2374 108a 7.8371 4.57
99a 4.4072 107a 7.8207 11.58
99a 4.4072 108a 7.8371 6.41
103a 5.4627 117a 9.0129 3.38

71 singlet∆E (eV): 3.00Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 111a 8.2634 1.15
100a 4.9531 112a 8.3757 94.1

72 singlet∆E (eV): 3.01Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 107a 7.8207 1.43
99a 4.4072 108a 7.8371 5.47
99a 4.4072 113a 8.5831 1.25
101a 4.9609 111a 8.2634 3.24
101a 4.9609 112a 8.3757 6.15
101a 4.9609 113a 8.5831 2.05
102a 4.9899 111a 8.2634 1.67
102a 4.9899 112a 8.3757 4.09
102a 4.9899 113a 8.5831 12.76
103a 5.4627 113a 8.5831 4.81

73 singlet∆E (eV): 3.01Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 108a 7.8371 2.56
101a 4.9609 111a 8.2634 21.26
101a 4.9609 112a 8.3757 48.48
101a 4.9609 114a 8.6307 3.38
101a 4.9609 115a 8.6916 2.17
102a 4.9899 111a 8.2634 2.27
102a 4.9899 112a 8.3757 3.26
102a 4.9899 113a 8.5831 2.68
102a 4.9899 114a 8.6307 1.15
103a 5.4627 113a 8.5831 1.06

74 singlet∆E (eV): 3.04Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 110a 8.1001 2.96
99a 4.4072 113a 8.5831 3.11
101a 4.9609 113a 8.5831 5.92
102a 4.9899 113a 8.5831 34.67
103a 5.4627 113a 8.5831 14.19
103a 5.4627 117a 9.0129 27.25
103a 5.4627 118a 9.1437 7.22

75 singlet∆E (eV): 3.09Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 108a 7.8371 1.32
99a 4.4072 114a 8.6307 3.4
101a 4.9609 114a 8.6307 9.23
101a 4.9609 115a 8.6916 1.4
102a 4.9899 114a 8.6307 41.07
102a 4.9899 115a 8.6916 4.6
103a 5.4627 114a 8.6307 10.2
103a 5.4627 115a 8.6916 3.22
103a 5.4627 118a 9.1437 9.27
103a 5.4627 119a 9.1815 1.99

76 singlet∆E (eV): 3.11Osc. strength : 1.91E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 2.7520 105a 6.3441 97.32

77 singlet∆E (eV): 3.12Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 110a 8.1001 3.63
101a 4.9609 114a 8.6307 1.71
102a 4.9899 113a 8.5831 2.53
102a 4.9899 114a 8.6307 7.65
103a 5.4627 114a 8.6307 2.1
103a 5.4627 115a 8.6916 1.18
103a 5.4627 118a 9.1437 66.51
103a 5.4627 119a 9.1815 1.44
103a 5.4627 120a 9.2498 7.13

78 singlet∆E (eV): 3.15Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 107a 7.8207 4.43
98a 4.2374 108a 7.8371 29.21
99a 4.4072 108a 7.8371 1.23
99a 4.4072 110a 8.1001 44.64
102a 4.9899 113a 8.5831 2.59
103a 5.4627 119a 9.1815 11.07
103a 5.4627 120a 9.2498 2.59

79 singlet∆E (eV): 3.15Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 107a 7.8207 7.46
98a 4.2374 108a 7.8371 40.95
98a 4.2374 110a 8.1001 2.88
99a 4.4072 108a 7.8371 6.63
99a 4.4072 109a 8.0725 2.59
99a 4.4072 110a 8.1001 14.51
103a 5.4627 119a 9.1815 18.09
103a 5.4627 120a 9.2498 2.13

80 singlet∆E (eV): 3.16Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 108a 7.8371 2.01
98a 4.2374 110a 8.1001 1.02
99a 4.4072 110a 8.1001 24.49
102a 4.9899 114a 8.6307 1.09
103a 5.4627 118a 9.1437 1.22
103a 5.4627 119a 9.1815 62.04

81 singlet∆E (eV): 3.19Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 109a 8.0725 91.81
103a 5.4627 120a 9.2498 3.25

82 singlet∆E (eV): 3.21Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 109a 8.0725 3.17
99a 4.4072 110a 8.1001 2.43
102a 4.9899 113a 8.5831 1.55
102a 4.9899 115a 8.6916 5.63
103a 5.4627 117a 9.0129 1.18
103a 5.4627 118a 9.1437 10.03
103a 5.4627 120a 9.2498 70.04

83 singlet∆E (eV): 3.25Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 111a 8.2634 2.4
101a 4.9609 115a 8.6916 3.4
102a 4.9899 114a 8.6307 12.68
102a 4.9899 115a 8.6916 66.96
103a 5.4627 118a 9.1437 1.13
103a 5.4627 120a 9.2498 4.1

84 singlet∆E (eV): 3.27Osc. strength : 3.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 107a 7.8207 2.26
96a 3.8435 107a 7.8207 16.52
96a 3.8435 108a 7.8371 2.94
97a 3.9423 107a 7.8207 62.65
97a 3.9423 108a 7.8371 10.69

85 singlet∆E (eV): 3.29Osc. strength : 5.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 108a 7.8371 1.76
98a 4.2374 109a 8.0725 2.48
98a 4.2374 110a 8.1001 80.18
99a 4.4072 110a 8.1001 1.7
99a 4.4072 111a 8.2634 1.48
101a 4.9609 115a 8.6916 2.75
102a 4.9899 115a 8.6916 2.3

86 singlet∆E (eV): 3.30Osc. strength : 7.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 110a 8.1001 4.9
101a 4.9609 111a 8.2634 1.34
101a 4.9609 112a 8.3757 1.8
101a 4.9609 113a 8.5831 1.64
101a 4.9609 114a 8.6307 17.36
101a 4.9609 115a 8.6916 62.78
101a 4.9609 116a 8.8125 3.33
102a 4.9899 115a 8.6916 1.89

87 singlet∆E (eV): 3.31Osc. strength : 3.82E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 114a 8.6307 42.94
100a 4.9531 115a 8.6916 52.45
100a 4.9531 117a 9.0129 1.57

88 singlet∆E (eV): 3.31Osc. strength : 3.94E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.9609 113a 8.5831 81.43
102a 4.9899 113a 8.5831 13.57

89 singlet∆E (eV): 3.32Osc. strength : 4.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 107a 7.8207 1.78
98a 4.2374 109a 8.0725 92.47
98a 4.2374 110a 8.1001 2.58

90 singlet∆E (eV): 3.35Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 110a 8.1001 1.49
98a 4.2374 111a 8.2634 6.08
99a 4.4072 111a 8.2634 75.29
99a 4.4072 112a 8.3757 4.74
102a 4.9899 116a 8.8125 3.22

91 singlet∆E (eV): 3.37Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 107a 7.8207 2.86
96a 3.8435 107a 7.8207 54.93
96a 3.8435 108a 7.8371 8
97a 3.9423 107a 7.8207 18.57
97a 3.9423 108a 7.8371 2.84
98a 4.2374 109a 8.0725 2.09
99a 4.4072 112a 8.3757 1.2

92 singlet∆E (eV): 3.38Osc. strength : 1.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 112a 8.3757 1.63
100a 4.9531 114a 8.6307 50.58
100a 4.9531 115a 8.6916 40.07
100a 4.9531 116a 8.8125 3.83
102a 4.9899 116a 8.8125 1.62

93 singlet∆E (eV): 3.40Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 3.9423 107a 7.8207 2.03
97a 3.9423 108a 7.8371 1.55
99a 4.4072 112a 8.3757 4.12
100a 4.9531 115a 8.6916 1.38
101a 4.9609 116a 8.8125 6.52
102a 4.9899 116a 8.8125 61.67
103a 5.4627 121a 9.4377 9.17
103a 5.4627 122a 9.5898 2

94 singlet∆E (eV): 3.42Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 108a 7.8371 3.14
96a 3.8435 108a 7.8371 2.4
97a 3.9423 107a 7.8207 11.21
97a 3.9423 108a 7.8371 69.64
102a 4.9899 116a 8.8125 1.36
103a 5.4627 121a 9.4377 2.9

95 singlet∆E (eV): 3.44Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 3.9423 108a 7.8371 1.89
99a 4.4072 112a 8.3757 8.83
100a 4.9531 116a 8.8125 1.91
102a 4.9899 114a 8.6307 1.05
102a 4.9899 116a 8.8125 7.75
103a 5.4627 121a 9.4377 68.06
103a 5.4627 122a 9.5898 1.47

96 singlet∆E (eV): 3.45Osc. strength : 5.65E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.4473 105a 6.3441 1.56
90a 2.5617 105a 6.3441 97.27

97 singlet∆E (eV): 3.46Osc. strength : 3.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 111a 8.2634 1.09
99a 4.4072 112a 8.3757 10.14
100a 4.9531 111a 8.2634 1.61
100a 4.9531 114a 8.6307 2.27
100a 4.9531 115a 8.6916 1.83
100a 4.9531 116a 8.8125 72.73
100a 4.9531 119a 9.1815 1.12

98 singlet∆E (eV): 3.47Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 107a 7.8207 10.42
95a 3.8026 108a 7.8371 4.89
98a 4.2374 111a 8.2634 9.86
99a 4.4072 111a 8.2634 1.88
99a 4.4072 112a 8.3757 42.9
100a 4.9531 116a 8.8125 11.25
102a 4.9899 116a 8.8125 5.39
103a 5.4627 121a 9.4377 4.93

99 singlet∆E (eV): 3.48Osc. strength : 8.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 107a 7.8207 62.73
95a 3.8026 108a 7.8371 10.39
96a 3.8435 107a 7.8207 5.74
98a 4.2374 111a 8.2634 2.59
99a 4.4072 112a 8.3757 9.16
102a 4.9899 116a 8.8125 1.25
103a 5.4627 121a 9.4377 3.23

100 singlet∆E (eV): 3.49Osc. strength : 5.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 111a 8.2634 1.12
101a 4.9609 115a 8.6916 4.7
101a 4.9609 116a 8.8125 81.07
102a 4.9899 116a 8.8125 7.79

101 singlet∆E (eV): 3.50Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 107a 7.8207 3.42
95a 3.8026 108a 7.8371 5.6
96a 3.8435 107a 7.8207 1.06
96a 3.8435 108a 7.8371 9.19
98a 4.2374 111a 8.2634 46.94
98a 4.2374 112a 8.3757 14.21
99a 4.4072 111a 8.2634 8.07
99a 4.4072 112a 8.3757 2.8

102 singlet∆E (eV): 3.51Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 110a 8.1001 1.56
95a 3.8026 107a 7.8207 6.65
95a 3.8026 108a 7.8371 18.09
96a 3.8435 107a 7.8207 5.43
96a 3.8435 108a 7.8371 37.55
97a 3.9423 110a 8.1001 1.91
98a 4.2374 111a 8.2634 12.14
98a 4.2374 112a 8.3757 1.33
99a 4.4072 111a 8.2634 1.84
99a 4.4072 112a 8.3757 4.24

103 singlet∆E (eV): 3.54Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 107a 7.8207 49.72
94a 3.7315 108a 7.8371 15.45
94a 3.7315 110a 8.1001 5.61
95a 3.8026 108a 7.8371 4.42
96a 3.8435 108a 7.8371 1.53
97a 3.9423 110a 8.1001 7.21
102a 4.9899 117a 9.0129 4.61
102a 4.9899 118a 9.1437 1.15

104 singlet∆E (eV): 3.54Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 107a 7.8207 26.8
94a 3.7315 110a 8.1001 9.15
95a 3.8026 108a 7.8371 2.59
96a 3.8435 107a 7.8207 1.43
97a 3.9423 110a 8.1001 9.68
99a 4.4072 113a 8.5831 2.23
101a 4.9609 117a 9.0129 2.34
102a 4.9899 117a 9.0129 22.94
102a 4.9899 118a 9.1437 3.64
103a 5.4627 121a 9.4377 1.89

105 singlet∆E (eV): 3.56Osc. strength : 8.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 2.7520 106a 6.8031 88.52
95a 3.8026 108a 7.8371 4.54
96a 3.8435 108a 7.8371 1.11

106 singlet∆E (eV): 3.56Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 2.7520 106a 6.8031 2.08
94a 3.7315 107a 7.8207 2.86
94a 3.7315 110a 8.1001 11.87
95a 3.8026 108a 7.8371 3.26
96a 3.8435 108a 7.8371 3.03
96a 3.8435 110a 8.1001 3.65
97a 3.9423 110a 8.1001 28.32
99a 4.4072 113a 8.5831 2.82
101a 4.9609 117a 9.0129 2.69
102a 4.9899 117a 9.0129 24.33

107 singlet∆E (eV): 3.58Osc. strength : 4.07E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.4473 105a 6.3441 96.36
90a 2.5617 105a 6.3441 1.62

108 singlet∆E (eV): 3.58Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 108a 7.8371 1.22
98a 4.2374 112a 8.3757 4.08
99a 4.4072 113a 8.5831 2.09
101a 4.9609 117a 9.0129 1.07
102a 4.9899 117a 9.0129 5.15
103a 5.4627 121a 9.4377 2.28
103a 5.4627 122a 9.5898 71.37
103a 5.4627 124a 9.7488 1.11

109 singlet∆E (eV): 3.59Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 2.7520 106a 6.8031 1.3
94a 3.7315 107a 7.8207 1.07
94a 3.7315 110a 8.1001 1.67
95a 3.8026 108a 7.8371 1.6
96a 3.8435 108a 7.8371 3.79
96a 3.8435 109a 8.0725 2.66
97a 3.9423 109a 8.0725 5.57
97a 3.9423 111a 8.2634 2.1
98a 4.2374 111a 8.2634 10.39
98a 4.2374 112a 8.3757 46.1

110 singlet∆E (eV): 3.59Osc. strength : 5.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 2.7520 106a 6.8031 4.3
93a 3.5864 108a 7.8371 3.72
94a 3.7315 108a 7.8371 4.96
94a 3.7315 110a 8.1001 4.08
95a 3.8026 107a 7.8207 4.18
95a 3.8026 108a 7.8371 26.41
95a 3.8026 110a 8.1001 1.97
96a 3.8435 107a 7.8207 2.78
96a 3.8435 108a 7.8371 17.57
97a 3.9423 108a 7.8371 3.62

111 singlet∆E (eV): 3.61Osc. strength : 1.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 109a 8.0725 17.02
97a 3.9423 109a 8.0725 68.38
98a 4.2374 112a 8.3757 8.65

112 singlet∆E (eV): 3.63Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 112a 8.3757 1.44
98a 4.2374 113a 8.5831 2.23
99a 4.4072 113a 8.5831 11.38
100a 4.9531 117a 9.0129 11.08
101a 4.9609 117a 9.0129 38.69
101a 4.9609 118a 9.1437 6.63
101a 4.9609 121a 9.4377 2.2
102a 4.9899 113a 8.5831 1.53
102a 4.9899 117a 9.0129 14.51
103a 5.4627 123a 9.7184 1.33

113 singlet∆E (eV): 3.63Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 107a 7.8207 1.73
95a 3.8026 108a 7.8371 1.1
96a 3.8435 109a 8.0725 1.55
100a 4.9531 117a 9.0129 67.09
100a 4.9531 118a 9.1437 5.55
100a 4.9531 120a 9.2498 1.24
101a 4.9609 117a 9.0129 8.21
101a 4.9609 118a 9.1437 1.36
102a 4.9899 117a 9.0129 2.38

114 singlet∆E (eV): 3.64Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 107a 7.8207 1.77
98a 4.2374 111a 8.2634 1.11
98a 4.2374 112a 8.3757 3.16
98a 4.2374 113a 8.5831 6.2
99a 4.4072 113a 8.5831 30.22
100a 4.9531 117a 9.0129 1.61
101a 4.9609 113a 8.5831 1.21
101a 4.9609 117a 9.0129 24.88
102a 4.9899 113a 8.5831 2
102a 4.9899 117a 9.0129 5.1

115 singlet∆E (eV): 3.64Osc. strength : 7.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 107a 7.8207 1.1
93a 3.5864 107a 7.8207 42.45
93a 3.5864 108a 7.8371 5.86
93a 3.5864 109a 8.0725 1.16
94a 3.7315 109a 8.0725 2.27
95a 3.8026 108a 7.8371 1.11
96a 3.8435 108a 7.8371 1.07
96a 3.8435 109a 8.0725 22.01
97a 3.9423 109a 8.0725 6.9
99a 4.4072 113a 8.5831 2.05

116 singlet∆E (eV): 3.66Osc. strength : 6.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 107a 7.8207 9.92
93a 3.5864 109a 8.0725 1.14
93a 3.5864 110a 8.1001 1.2
94a 3.7315 108a 7.8371 2.11
94a 3.7315 110a 8.1001 3.43
95a 3.8026 110a 8.1001 3.4
96a 3.8435 109a 8.0725 21.06
96a 3.8435 110a 8.1001 2.44
97a 3.9423 109a 8.0725 3.71
97a 3.9423 110a 8.1001 4.73

117 singlet∆E (eV): 3.67Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 107a 7.8207 16.69
93a 3.5864 108a 7.8371 7.47
93a 3.5864 109a 8.0725 1.66
93a 3.5864 110a 8.1001 1.15
94a 3.7315 107a 7.8207 1.46
94a 3.7315 110a 8.1001 2.9
95a 3.8026 108a 7.8371 1.26
95a 3.8026 110a 8.1001 2.02
96a 3.8435 108a 7.8371 1.33
96a 3.8435 109a 8.0725 23.08

118 singlet∆E (eV): 3.68Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 107a 7.8207 3.74
93a 3.5864 110a 8.1001 3.13
94a 3.7315 108a 7.8371 8.11
94a 3.7315 110a 8.1001 9.71
95a 3.8026 108a 7.8371 1.71
95a 3.8026 110a 8.1001 6.54
96a 3.8435 108a 7.8371 1.55
96a 3.8435 110a 8.1001 8.63
97a 3.9423 110a 8.1001 12.19
98a 4.2374 113a 8.5831 1.67

119 singlet∆E (eV): 3.69Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 107a 7.8207 1.15
96a 3.8435 111a 8.2634 1.94
96a 3.8435 112a 8.3757 1.36
97a 3.9423 111a 8.2634 5
97a 3.9423 112a 8.3757 2.52
98a 4.2374 114a 8.6307 6.46
98a 4.2374 115a 8.6916 3.33
99a 4.4072 113a 8.5831 1.43
99a 4.4072 114a 8.6307 53.81
99a 4.4072 115a 8.6916 2.86

120 singlet∆E (eV): 3.70Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 107a 7.8207 9.93
92a 3.4994 108a 7.8371 3.64
93a 3.5864 107a 7.8207 1.12
93a 3.5864 108a 7.8371 3.39
93a 3.5864 110a 8.1001 1.08
94a 3.7315 107a 7.8207 1.78
94a 3.7315 108a 7.8371 9.66
94a 3.7315 110a 8.1001 1.59
95a 3.8026 110a 8.1001 1.57
96a 3.8435 110a 8.1001 3.94

121 singlet∆E (eV): 3.70Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 107a 7.8207 19.44
92a 3.4994 108a 7.8371 1.1
93a 3.5864 107a 7.8207 3.86
93a 3.5864 108a 7.8371 3.57
94a 3.7315 107a 7.8207 6.62
94a 3.7315 108a 7.8371 28.75
94a 3.7315 110a 8.1001 1.01
95a 3.8026 110a 8.1001 6.16
96a 3.8435 110a 8.1001 5.15
97a 3.9423 108a 7.8371 1.36

122 singlet∆E (eV): 3.71Osc. strength : 4.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 107a 7.8207 46.13
92a 3.4994 108a 7.8371 9.92
93a 3.5864 108a 7.8371 1.86
94a 3.7315 108a 7.8371 5.32
97a 3.9423 111a 8.2634 1.84
103a 5.4627 124a 9.7488 25.02

123 singlet∆E (eV): 3.72Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 108a 7.8371 3.64
96a 3.8435 111a 8.2634 4.31
96a 3.8435 112a 8.3757 2.72
97a 3.9423 111a 8.2634 11.55
97a 3.9423 112a 8.3757 6.37
98a 4.2374 112a 8.3757 2.21
101a 4.9609 118a 9.1437 1.27
102a 4.9899 117a 9.0129 2.35
102a 4.9899 118a 9.1437 18.8
102a 4.9899 119a 9.1815 1.3

124 singlet∆E (eV): 3.72Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 107a 7.8207 1.37
94a 3.7315 110a 8.1001 1.2
96a 3.8435 111a 8.2634 3.49
96a 3.8435 112a 8.3757 2.36
97a 3.9423 111a 8.2634 12.55
97a 3.9423 112a 8.3757 5.38
98a 4.2374 112a 8.3757 5.29
98a 4.2374 114a 8.6307 3.3
99a 4.4072 113a 8.5831 1.3
99a 4.4072 114a 8.6307 3.68

125 singlet∆E (eV): 3.74Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 107a 7.8207 3.03
92a 3.4994 108a 7.8371 1.21
92a 3.4994 110a 8.1001 1.42
93a 3.5864 107a 7.8207 1.38
93a 3.5864 108a 7.8371 5.5
93a 3.5864 110a 8.1001 3.08
94a 3.7315 108a 7.8371 1.15
94a 3.7315 110a 8.1001 15.43
95a 3.8026 108a 7.8371 1.36
95a 3.8026 110a 8.1001 19.63

126 singlet∆E (eV): 3.75Osc. strength : 3.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9531 116a 8.8125 2.3
100a 4.9531 117a 9.0129 5.79
100a 4.9531 118a 9.1437 52.47
100a 4.9531 119a 9.1815 9.35
100a 4.9531 120a 9.2498 11.52
100a 4.9531 121a 9.4377 4.55
100a 4.9531 123a 9.7184 2.25
100a 4.9531 126a 10.0227 3.18
103a 5.4627 125a 9.8348 1.48

127 singlet∆E (eV): 3.76Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 110a 8.1001 2.13
97a 3.9423 110a 8.1001 1.02
101a 4.9609 117a 9.0129 13.98
101a 4.9609 118a 9.1437 52.81
101a 4.9609 121a 9.4377 9.75
101a 4.9609 125a 9.8348 1.78
102a 4.9899 117a 9.0129 1.36
102a 4.9899 118a 9.1437 6.18
102a 4.9899 121a 9.4377 1.81

128 singlet∆E (eV): 3.77Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 108a 7.8371 4.07
92a 3.4994 110a 8.1001 1.42
93a 3.5864 107a 7.8207 2.08
93a 3.5864 108a 7.8371 17.8
93a 3.5864 110a 8.1001 2.6
94a 3.7315 108a 7.8371 5.11
94a 3.7315 110a 8.1001 4.09
95a 3.8026 109a 8.0725 5.45
95a 3.8026 110a 8.1001 21.5
96a 3.8435 110a 8.1001 20.46

129 singlet∆E (eV): 3.78Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 109a 8.0725 1.91
94a 3.7315 108a 7.8371 1.36
94a 3.7315 109a 8.0725 3.36
95a 3.8026 109a 8.0725 81.06
95a 3.8026 110a 8.1001 2.71
97a 3.9423 109a 8.0725 1.83

130 singlet∆E (eV): 3.79Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 108a 7.8371 2.26
93a 3.5864 107a 7.8207 3.4
93a 3.5864 108a 7.8371 24.18
94a 3.7315 108a 7.8371 4.88
94a 3.7315 110a 8.1001 7.22
95a 3.8026 110a 8.1001 20.51
96a 3.8435 110a 8.1001 17.74
96a 3.8435 111a 8.2634 2.56
97a 3.9423 111a 8.2634 1.05
102a 4.9899 119a 9.1815 1.28

131 singlet∆E (eV): 3.79Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 107a 7.8207 1.34
93a 3.5864 108a 7.8371 2.32
94a 3.7315 108a 7.8371 1.45
94a 3.7315 110a 8.1001 1.34
95a 3.8026 110a 8.1001 1.62
99a 4.4072 115a 8.6916 5.8
100a 4.9531 118a 9.1437 1.04
102a 4.9899 118a 9.1437 1.75
102a 4.9899 119a 9.1815 10.86
102a 4.9899 120a 9.2498 3.71

132 singlet∆E (eV): 3.81Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 3.8026 110a 8.1001 1.23
96a 3.8435 111a 8.2634 3.92
97a 3.9423 111a 8.2634 10.42
98a 4.2374 114a 8.6307 2.08
98a 4.2374 115a 8.6916 1.25
99a 4.4072 114a 8.6307 9.75
99a 4.4072 115a 8.6916 50.29
101a 4.9609 120a 9.2498 1.47
102a 4.9899 120a 9.2498 1.66
103a 5.4627 125a 9.8348 3.06

133 singlet∆E (eV): 3.81Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 111a 8.2634 1.37
99a 4.4072 115a 8.6916 1.03
101a 4.9609 118a 9.1437 11.42
101a 4.9609 120a 9.2498 20.33
101a 4.9609 121a 9.4377 5.72
101a 4.9609 122a 9.5898 5.7
102a 4.9899 118a 9.1437 2.02
102a 4.9899 119a 9.1815 22.9
102a 4.9899 120a 9.2498 7.67
102a 4.9899 121a 9.4377 2.97

134 singlet∆E (eV): 3.82Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 115a 8.6916 1.73
101a 4.9609 119a 9.1815 3.32
101a 4.9609 120a 9.2498 10.62
101a 4.9609 121a 9.4377 5.96
101a 4.9609 122a 9.5898 3.09
102a 4.9899 118a 9.1437 7.1
102a 4.9899 119a 9.1815 44.19
102a 4.9899 120a 9.2498 2.43
102a 4.9899 122a 9.5898 2.28
103a 5.4627 125a 9.8348 4.57

135 singlet∆E (eV): 3.83Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 1.4615 104a 5.7700 1.02
92a 3.4994 107a 7.8207 1.12
93a 3.5864 108a 7.8371 1.49
93a 3.5864 110a 8.1001 1.39
94a 3.7315 111a 8.2634 1.27
95a 3.8026 112a 8.3757 1.96
96a 3.8435 111a 8.2634 47.87
96a 3.8435 112a 8.3757 2.15
97a 3.9423 111a 8.2634 13.57
99a 4.4072 114a 8.6307 2.53

136 singlet∆E (eV): 3.85Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 109a 8.0725 9.03
95a 3.8026 109a 8.0725 1.13
101a 4.9609 119a 9.1815 64.78
101a 4.9609 120a 9.2498 3
101a 4.9609 122a 9.5898 1.09
101a 4.9609 128a 10.0856 1.61
102a 4.9899 119a 9.1815 4.29
102a 4.9899 120a 9.2498 1.95
102a 4.9899 122a 9.5898 1.14

137 singlet∆E (eV): 3.85Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 109a 8.0725 2.88
94a 3.7315 109a 8.0725 68.84
95a 3.8026 109a 8.0725 5.31
96a 3.8435 109a 8.0725 3.79
97a 3.9423 109a 8.0725 1.46
101a 4.9609 119a 9.1815 10.31

138 singlet∆E (eV): 3.86Osc. strength : 7.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 1.4615 104a 5.7700 67.95
100a 4.9531 119a 9.1815 1.34
101a 4.9609 118a 9.1437 2.15
101a 4.9609 119a 9.1815 4.43
101a 4.9609 120a 9.2498 1.98
102a 4.9899 118a 9.1437 1.23
102a 4.9899 120a 9.2498 8.3

139 singlet∆E (eV): 3.87Osc. strength : 6.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 1.4615 104a 5.7700 16.13
96a 3.8435 111a 8.2634 1.31
101a 4.9609 119a 9.1815 4.04
101a 4.9609 120a 9.2498 12.11
101a 4.9609 121a 9.4377 1.37
101a 4.9609 122a 9.5898 2.35
102a 4.9899 118a 9.1437 4.54
102a 4.9899 119a 9.1815 1.36
102a 4.9899 120a 9.2498 41.6
102a 4.9899 122a 9.5898 2.15

140 singlet∆E (eV): 3.88Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 108a 7.8371 2.25
93a 3.5864 110a 8.1001 1.52
95a 3.8026 111a 8.2634 5.23
95a 3.8026 112a 8.3757 1.65
96a 3.8435 112a 8.3757 2.58
97a 3.9423 112a 8.3757 8.26
98a 4.2374 113a 8.5831 19.56
99a 4.4072 113a 8.5831 3.73
100a 4.9531 117a 9.0129 1.42
100a 4.9531 118a 9.1437 4.22

141 singlet∆E (eV): 3.88Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 108a 7.8371 1.93
93a 3.5864 110a 8.1001 2.49
95a 3.8026 111a 8.2634 2.81
96a 3.8435 112a 8.3757 1.05
97a 3.9423 112a 8.3757 4.4
98a 4.2374 113a 8.5831 20.22
99a 4.4072 113a 8.5831 3.87
100a 4.9531 117a 9.0129 1.56
100a 4.9531 118a 9.1437 3.44
100a 4.9531 119a 9.1815 45.8

142 singlet∆E (eV): 3.89Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 107a 7.8207 1.22
92a 3.4994 108a 7.8371 4.84
93a 3.5864 110a 8.1001 24.2
94a 3.7315 110a 8.1001 1.5
95a 3.8026 111a 8.2634 7.49
95a 3.8026 112a 8.3757 2.09
96a 3.8435 112a 8.3757 4.6
97a 3.9423 112a 8.3757 4.83
98a 4.2374 113a 8.5831 28.15
99a 4.4072 113a 8.5831 5.62

143 singlet∆E (eV): 3.89Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 110a 8.1001 2.72
93a 3.5864 108a 7.8371 2.57
93a 3.5864 110a 8.1001 36.91
94a 3.7315 110a 8.1001 4.57
95a 3.8026 111a 8.2634 7.56
96a 3.8435 110a 8.1001 1.1
97a 3.9423 111a 8.2634 6.22
97a 3.9423 112a 8.3757 14.84
97a 3.9423 114a 8.6307 1.61
98a 4.2374 113a 8.5831 3.47

144 singlet∆E (eV): 3.90Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.5617 106a 6.8031 6.5
92a 3.4994 107a 7.8207 6.18
92a 3.4994 108a 7.8371 43.01
92a 3.4994 110a 8.1001 1.9
93a 3.5864 108a 7.8371 8.67
93a 3.5864 110a 8.1001 4.75
95a 3.8026 110a 8.1001 2.17
97a 3.9423 111a 8.2634 2.81
97a 3.9423 112a 8.3757 5.82
98a 4.2374 114a 8.6307 4.8

145 singlet∆E (eV): 3.91Osc. strength : 2.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.5617 106a 6.8031 89.01
92a 3.4994 108a 7.8371 2.78
93a 3.5864 108a 7.8371 1.05

146 singlet∆E (eV): 3.92Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 107a 7.8207 1.19
92a 3.4994 108a 7.8371 12.47
93a 3.5864 110a 8.1001 1.34
95a 3.8026 111a 8.2634 9.23
95a 3.8026 112a 8.3757 2.39
96a 3.8435 111a 8.2634 3.4
96a 3.8435 112a 8.3757 6.57
96a 3.8435 114a 8.6307 1.2
97a 3.9423 111a 8.2634 1.13
98a 4.2374 113a 8.5831 1.29

147 singlet∆E (eV): 3.92Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 3.9423 112a 8.3757 1.18
99a 4.4072 116a 8.8125 3.47
101a 4.9609 120a 9.2498 4.81
102a 4.9899 118a 9.1437 5.56
102a 4.9899 120a 9.2498 1.14
102a 4.9899 121a 9.4377 51.88
103a 5.4627 123a 9.7184 1.37
103a 5.4627 124a 9.7488 1.1
103a 5.4627 125a 9.8348 1.48
103a 5.4627 126a 10.0227 11.56

148 singlet∆E (eV): 3.94Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 108a 7.8371 1.35
95a 3.8026 111a 8.2634 5.76
95a 3.8026 112a 8.3757 1.3
96a 3.8435 111a 8.2634 1.52
96a 3.8435 112a 8.3757 4.03
97a 3.9423 111a 8.2634 2.17
97a 3.9423 112a 8.3757 2.54
98a 4.2374 114a 8.6307 11.31
98a 4.2374 115a 8.6916 8.68
99a 4.4072 116a 8.8125 17.45

149 singlet∆E (eV): 3.94Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 3.9423 112a 8.3757 1.22
98a 4.2374 114a 8.6307 6.36
98a 4.2374 115a 8.6916 3.89
99a 4.4072 116a 8.8125 6.19
100a 4.9531 120a 9.2498 1.38
100a 4.9531 126a 10.0227 1.23
101a 4.9609 118a 9.1437 5.67
101a 4.9609 120a 9.2498 10.08
101a 4.9609 121a 9.4377 28.72
101a 4.9609 122a 9.5898 1.23

150 singlet∆E (eV): 3.95Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 111a 8.2634 1.67
95a 3.8026 111a 8.2634 2.46
96a 3.8435 111a 8.2634 1.18
97a 3.9423 111a 8.2634 3.57
97a 3.9423 112a 8.3757 6.48
98a 4.2374 114a 8.6307 1.28
98a 4.2374 115a 8.6916 1.11
99a 4.4072 116a 8.8125 2.49
100a 4.9531 118a 9.1437 11.9
100a 4.9531 120a 9.2498 39.42

151 singlet∆E (eV): 3.95Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.1905 104a 5.7700 1.24
98a 4.2374 114a 8.6307 1.87
98a 4.2374 115a 8.6916 1.16
100a 4.9531 118a 9.1437 1.48
100a 4.9531 120a 9.2498 9.43
100a 4.9531 126a 10.0227 1.3
102a 4.9899 119a 9.1815 1.51
102a 4.9899 121a 9.4377 4.55
102a 4.9899 124a 9.7488 1.15
102a 4.9899 130a 10.2226 1.18

152 singlet∆E (eV): 3.96Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 111a 8.2634 2.58
95a 3.8026 111a 8.2634 3.62
95a 3.8026 112a 8.3757 1.11
96a 3.8435 111a 8.2634 4.65
97a 3.9423 111a 8.2634 5.6
97a 3.9423 112a 8.3757 9.65
97a 3.9423 114a 8.6307 1.01
98a 4.2374 114a 8.6307 1.78
98a 4.2374 115a 8.6916 27.9
99a 4.4072 114a 8.6307 2.29

153 singlet∆E (eV): 3.97Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 109a 8.0725 3.44
95a 3.8026 111a 8.2634 1.3
98a 4.2374 115a 8.6916 14.13
99a 4.4072 116a 8.8125 3.49
100a 4.9531 118a 9.1437 5.94
100a 4.9531 120a 9.2498 2.91
100a 4.9531 121a 9.4377 24.31
100a 4.9531 122a 9.5898 1.19
100a 4.9531 123a 9.7184 4.74
100a 4.9531 124a 9.7488 2.6

154 singlet∆E (eV): 3.97Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 109a 8.0725 79.53
94a 3.7315 109a 8.0725 6.57
95a 3.8026 109a 8.0725 1.03
96a 3.8435 109a 8.0725 3.01
100a 4.9531 121a 9.4377 2.45

155 singlet∆E (eV): 3.97Osc. strength : 5.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 109a 8.0725 1.01
94a 3.7315 111a 8.2634 1.51
95a 3.8026 111a 8.2634 2.3
98a 4.2374 115a 8.6916 22.46
98a 4.2374 116a 8.8125 1.25
99a 4.4072 115a 8.6916 1.05
99a 4.4072 116a 8.8125 12.95
100a 4.9531 118a 9.1437 1.68
100a 4.9531 120a 9.2498 1.37
100a 4.9531 121a 9.4377 17.97

156 singlet∆E (eV): 3.99Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 110a 8.1001 1.7
92a 3.4994 112a 8.3757 1.14
94a 3.7315 111a 8.2634 1.16
95a 3.8026 111a 8.2634 11.34
95a 3.8026 112a 8.3757 8.73
96a 3.8435 112a 8.3757 37.85
97a 3.9423 112a 8.3757 2.27
98a 4.2374 115a 8.6916 1.08
99a 4.4072 116a 8.8125 2.6
100a 4.9531 126a 10.0227 2.7

157 singlet∆E (eV): 3.99Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 110a 8.1001 1.01
94a 3.7315 111a 8.2634 2.2
95a 3.8026 112a 8.3757 4.21
96a 3.8435 112a 8.3757 6.93
97a 3.9423 114a 8.6307 1.18
98a 4.2374 115a 8.6916 2.02
99a 4.4072 116a 8.8125 17.86
99a 4.4072 117a 9.0129 1.03
101a 4.9609 119a 9.1815 2.11
101a 4.9609 120a 9.2498 1.71

158 singlet∆E (eV): 4.01Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 116a 8.8125 4.84
101a 4.9609 119a 9.1815 6.45
101a 4.9609 120a 9.2498 10.56
101a 4.9609 121a 9.4377 1.9
101a 4.9609 122a 9.5898 7.27
101a 4.9609 124a 9.7488 4.48
101a 4.9609 125a 9.8348 3.71
101a 4.9609 128a 10.0856 8.28
101a 4.9609 129a 10.1700 1.11
101a 4.9609 130a 10.2226 2.66

159 singlet∆E (eV): 4.01Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 111a 8.2634 1.09
95a 3.8026 112a 8.3757 1.06
96a 3.8435 112a 8.3757 3.41
100a 4.9531 118a 9.1437 1.55
100a 4.9531 120a 9.2498 6.13
100a 4.9531 121a 9.4377 5.23
100a 4.9531 123a 9.7184 4.02
100a 4.9531 124a 9.7488 1.81
100a 4.9531 125a 9.8348 3.15
100a 4.9531 126a 10.0227 21.49

160 singlet∆E (eV): 4.02Osc. strength : 7.06E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.4473 106a 6.8031 88.49
94a 3.7315 111a 8.2634 3.56
96a 3.8435 112a 8.3757 1.15

161 singlet∆E (eV): 4.03Osc. strength : 8.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.4473 106a 6.8031 8.16
92a 3.4994 109a 8.0725 1.06
92a 3.4994 110a 8.1001 8.4
93a 3.5864 111a 8.2634 1.55
94a 3.7315 111a 8.2634 42.3
95a 3.8026 113a 8.5831 2.03
96a 3.8435 111a 8.2634 4.79
96a 3.8435 112a 8.3757 5.56
96a 3.8435 113a 8.5831 3.15
97a 3.9423 112a 8.3757 2.38

162 singlet∆E (eV): 4.03Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 110a 8.1001 2.56
95a 3.8026 113a 8.5831 1.27
96a 3.8435 113a 8.5831 2.78
97a 3.9423 113a 8.5831 3.98
100a 4.9531 126a 10.0227 4.8
100a 4.9531 130a 10.2226 2.19
100a 4.9531 134a 10.4777 1.03
101a 4.9609 120a 9.2498 2.42
101a 4.9609 121a 9.4377 1.47
101a 4.9609 122a 9.5898 2.25

163 singlet∆E (eV): 4.04Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 109a 8.0725 78.27
92a 3.4994 110a 8.1001 6.69
93a 3.5864 109a 8.0725 1.61
94a 3.7315 111a 8.2634 5.15
95a 3.8026 111a 8.2634 1.05

164 singlet∆E (eV): 4.05Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.1905 104a 5.7700 2.18
92a 3.4994 110a 8.1001 11.05
92a 3.4994 111a 8.2634 1.18
93a 3.5864 110a 8.1001 1.07
93a 3.5864 111a 8.2634 1.07
95a 3.8026 111a 8.2634 10.18
95a 3.8026 112a 8.3757 18.02
95a 3.8026 113a 8.5831 4.39
95a 3.8026 114a 8.6307 2.74
96a 3.8435 111a 8.2634 2.32

165 singlet∆E (eV): 4.05Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 108a 7.8371 1.23
92a 3.4994 109a 8.0725 14.22
92a 3.4994 110a 8.1001 49.88
93a 3.5864 110a 8.1001 2.46
94a 3.7315 111a 8.2634 11.22
95a 3.8026 110a 8.1001 1.66
95a 3.8026 112a 8.3757 3.37
95a 3.8026 113a 8.5831 1.5
96a 3.8435 113a 8.5831 1.62
97a 3.9423 113a 8.5831 2.64

166 singlet∆E (eV): 4.07Osc. strength : 4.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 111a 8.2634 5.06
95a 3.8026 111a 8.2634 11.82
95a 3.8026 112a 8.3757 14.35
95a 3.8026 113a 8.5831 5.28
95a 3.8026 114a 8.6307 3.57
96a 3.8435 113a 8.5831 8.42
97a 3.9423 113a 8.5831 12.04
97a 3.9423 114a 8.6307 7.8
97a 3.9423 115a 8.6916 2.48
98a 4.2374 116a 8.8125 1.81

167 singlet∆E (eV): 4.07Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.1905 104a 5.7700 2.04
94a 3.7315 111a 8.2634 1.9
95a 3.8026 111a 8.2634 2
95a 3.8026 112a 8.3757 1.08
98a 4.2374 116a 8.8125 10.49
98a 4.2374 117a 9.0129 1.12
99a 4.4072 117a 9.0129 14.29
99a 4.4072 118a 9.1437 5.59
99a 4.4072 121a 9.4377 1.13
100a 4.9531 121a 9.4377 4.26

168 singlet∆E (eV): 4.08Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.1905 104a 5.7700 1.34
94a 3.7315 111a 8.2634 1.16
96a 3.8435 113a 8.5831 1.18
97a 3.9423 113a 8.5831 2.69
98a 4.2374 116a 8.8125 9.04
99a 4.4072 117a 9.0129 15.78
99a 4.4072 118a 9.1437 2.16
100a 4.9531 121a 9.4377 7.3
100a 4.9531 122a 9.5898 14.87
100a 4.9531 123a 9.7184 4.58

169 singlet∆E (eV): 4.09Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.0388 104a 5.7700 4.32
87a 1.1905 104a 5.7700 13.41
98a 4.2374 116a 8.8125 3.52
99a 4.4072 117a 9.0129 3.19
100a 4.9531 121a 9.4377 1.18
100a 4.9531 122a 9.5898 2.96
100a 4.9531 123a 9.7184 1.06
103a 5.4627 128a 10.0856 4.14
103a 5.4627 129a 10.1700 51.1
103a 5.4627 131a 10.2876 3.44

170 singlet∆E (eV): 4.10Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.0388 104a 5.7700 80.04
87a 1.1905 104a 5.7700 5.12
94a 3.7315 112a 8.3757 1.02
103a 5.4627 129a 10.1700 7.75

171 singlet∆E (eV): 4.11Osc. strength : 5.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.0388 104a 5.7700 3.47
92a 3.4994 111a 8.2634 2.16
93a 3.5864 111a 8.2634 3.44
94a 3.7315 111a 8.2634 1.7
94a 3.7315 112a 8.3757 22.12
95a 3.8026 112a 8.3757 9.73
95a 3.8026 114a 8.6307 6.61
95a 3.8026 115a 8.6916 2.28
97a 3.9423 112a 8.3757 1.56
97a 3.9423 113a 8.5831 1.19

172 singlet∆E (eV): 4.11Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 112a 8.3757 5.21
97a 3.9423 113a 8.5831 1.18
97a 3.9423 114a 8.6307 1.21
98a 4.2374 116a 8.8125 4.02
100a 4.9531 121a 9.4377 4.4
100a 4.9531 122a 9.5898 10.36
100a 4.9531 123a 9.7184 2.91
100a 4.9531 127a 10.0400 1.39
101a 4.9609 120a 9.2498 1.19
101a 4.9609 122a 9.5898 8.77

173 singlet∆E (eV): 4.13Osc. strength : 8.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.0388 104a 5.7700 4.22
87a 1.1905 104a 5.7700 23.51
93a 3.5864 111a 8.2634 1.51
94a 3.7315 112a 8.3757 30.44
95a 3.8026 111a 8.2634 2.3
95a 3.8026 112a 8.3757 3.81
95a 3.8026 114a 8.6307 1.26
97a 3.9423 114a 8.6307 1.65
97a 3.9423 115a 8.6916 1.68
98a 4.2374 116a 8.8125 1.92

174 singlet∆E (eV): 4.13Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.0388 104a 5.7700 5.75
87a 1.1905 104a 5.7700 27.75
94a 3.7315 112a 8.3757 11.67
97a 3.9423 113a 8.5831 1.09
98a 4.2374 116a 8.8125 15.08
99a 4.4072 116a 8.8125 2.89
99a 4.4072 117a 9.0129 7.59
102a 4.9899 122a 9.5898 4.28
102a 4.9899 125a 9.8348 1.79
103a 5.4627 129a 10.1700 4.3

175 singlet∆E (eV): 4.14Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 1.0388 104a 5.7700 1.03
87a 1.1905 104a 5.7700 10.74
93a 3.5864 111a 8.2634 1.99
94a 3.7315 112a 8.3757 4.64
95a 3.8026 112a 8.3757 5.18
95a 3.8026 114a 8.6307 3.01
97a 3.9423 114a 8.6307 9.03
97a 3.9423 115a 8.6916 1.49
98a 4.2374 116a 8.8125 32.05
99a 4.4072 116a 8.8125 1.39

176 singlet∆E (eV): 4.16Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 2.39
93a 3.5864 111a 8.2634 4.01
94a 3.7315 112a 8.3757 4.79
97a 3.9423 114a 8.6307 1.97
98a 4.2374 116a 8.8125 1.28
99a 4.4072 117a 9.0129 7.89
101a 4.9609 120a 9.2498 1.34
101a 4.9609 122a 9.5898 10.31
101a 4.9609 124a 9.7488 1.96
101a 4.9609 127a 10.0400 1.32

177 singlet∆E (eV): 4.16Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 11.11
93a 3.5864 111a 8.2634 51.06
94a 3.7315 111a 8.2634 4.56
94a 3.7315 112a 8.3757 1.05
94a 3.7315 113a 8.5831 1.89
95a 3.8026 112a 8.3757 4.21
96a 3.8435 111a 8.2634 1.65
97a 3.9423 113a 8.5831 1.29
98a 4.2374 116a 8.8125 6.54
102a 4.9899 122a 9.5898 2.34

178 singlet∆E (eV): 4.18Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.1905 104a 5.7700 1.66
99a 4.4072 117a 9.0129 4.56
101a 4.9609 120a 9.2498 1.75
101a 4.9609 121a 9.4377 1.31
101a 4.9609 122a 9.5898 31.79
101a 4.9609 124a 9.7488 2.7
101a 4.9609 125a 9.8348 7.54
101a 4.9609 128a 10.0856 4.25
102a 4.9899 123a 9.7184 1.9
102a 4.9899 124a 9.7488 2.09

179 singlet∆E (eV): 4.19Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.5864 111a 8.2634 1.01
94a 3.7315 112a 8.3757 2.33
99a 4.4072 117a 9.0129 11.65
99a 4.4072 118a 9.1437 2.79
99a 4.4072 121a 9.4377 2.52
101a 4.9609 122a 9.5898 4.73
101a 4.9609 123a 9.7184 2.39
101a 4.9609 124a 9.7488 1.59
102a 4.9899 123a 9.7184 22.84
102a 4.9899 124a 9.7488 4.58

180 singlet∆E (eV): 4.21Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 2.73
93a 3.5864 111a 8.2634 1.35
93a 3.5864 112a 8.3757 1.89
94a 3.7315 112a 8.3757 1.65
94a 3.7315 113a 8.5831 1.33
95a 3.8026 114a 8.6307 5.75
96a 3.8435 113a 8.5831 1.44
96a 3.8435 114a 8.6307 7
97a 3.9423 114a 8.6307 13.22
97a 3.9423 115a 8.6916 12.91

181 singlet∆E (eV): 4.23Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 5.92
93a 3.5864 111a 8.2634 3.82
93a 3.5864 112a 8.3757 1.66
94a 3.7315 113a 8.5831 1.09
95a 3.8026 114a 8.6307 8.01
95a 3.8026 115a 8.6916 2.13
96a 3.8435 114a 8.6307 6.35
96a 3.8435 115a 8.6916 3.78
97a 3.9423 114a 8.6307 3.68
98a 4.2374 114a 8.6307 1.31

182 singlet∆E (eV): 4.23Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.1905 104a 5.7700 1.64
93a 3.5864 112a 8.3757 3.35
95a 3.8026 114a 8.6307 5.68
96a 3.8435 114a 8.6307 5.71
97a 3.9423 114a 8.6307 1.19
99a 4.4072 118a 9.1437 1.37
101a 4.9609 125a 9.8348 1.89
102a 4.9899 124a 9.7488 1.4
102a 4.9899 125a 9.8348 1.87
102a 4.9899 126a 10.0227 2.06

183 singlet∆E (eV): 4.24Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 37.01
92a 3.4994 112a 8.3757 5.94
93a 3.5864 111a 8.2634 9.76
93a 3.5864 112a 8.3757 14.8
95a 3.8026 112a 8.3757 2.79
95a 3.8026 114a 8.6307 1.39
96a 3.8435 114a 8.6307 5.27
97a 3.9423 115a 8.6916 4.29
102a 4.9899 125a 9.8348 1.29
103a 5.4627 131a 10.2876 3.13

184 singlet∆E (eV): 4.24Osc. strength : 3.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 113a 8.5831 15.19
95a 3.8026 113a 8.5831 3.54
96a 3.8435 113a 8.5831 10.06
97a 3.9423 113a 8.5831 7.25
97a 3.9423 115a 8.6916 6.63
98a 4.2374 113a 8.5831 1.02
98a 4.2374 117a 9.0129 11.93
98a 4.2374 118a 9.1437 2.61
99a 4.4072 117a 9.0129 1.54
101a 4.9609 123a 9.7184 1.72

185 singlet∆E (eV): 4.25Osc. strength : 9.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 5.32
92a 3.4994 112a 8.3757 1.42
93a 3.5864 111a 8.2634 2.03
95a 3.8026 115a 8.6916 1.57
96a 3.8435 115a 8.6916 1.67
97a 3.9423 114a 8.6307 4.85
97a 3.9423 115a 8.6916 40.24
99a 4.4072 117a 9.0129 1.49
99a 4.4072 118a 9.1437 1.66
101a 4.9609 124a 9.7488 1.96

186 singlet∆E (eV): 4.25Osc. strength : 4.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 113a 8.5831 8.73
95a 3.8026 113a 8.5831 1.96
95a 3.8026 114a 8.6307 5.8
95a 3.8026 115a 8.6916 1.08
96a 3.8435 113a 8.5831 4.44
96a 3.8435 114a 8.6307 3.68
96a 3.8435 115a 8.6916 2.8
97a 3.9423 113a 8.5831 5.21
98a 4.2374 117a 9.0129 9.93
99a 4.4072 118a 9.1437 1.16

187 singlet∆E (eV): 4.26Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 1.27
93a 3.5864 111a 8.2634 1.13
93a 3.5864 112a 8.3757 1.69
94a 3.7315 113a 8.5831 3.47
96a 3.8435 113a 8.5831 3.07
97a 3.9423 113a 8.5831 2.49
97a 3.9423 115a 8.6916 1.02
99a 4.4072 118a 9.1437 2.81
101a 4.9609 121a 9.4377 2.44
101a 4.9609 123a 9.7184 7.35

188 singlet∆E (eV): 4.27Osc. strength : 4.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 2.92
93a 3.5864 111a 8.2634 2.31
93a 3.5864 112a 8.3757 54.89
94a 3.7315 112a 8.3757 1.29
94a 3.7315 113a 8.5831 3.39
95a 3.8026 114a 8.6307 5.1
96a 3.8435 113a 8.5831 1.73
96a 3.8435 114a 8.6307 8.34
97a 3.9423 113a 8.5831 1.39
97a 3.9423 115a 8.6916 1.16

189 singlet∆E (eV): 4.27Osc. strength : 4.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 2.56
92a 3.4994 112a 8.3757 1.89
93a 3.5864 111a 8.2634 2.19
93a 3.5864 112a 8.3757 7.62
94a 3.7315 113a 8.5831 3.2
97a 3.9423 113a 8.5831 2.03
97a 3.9423 115a 8.6916 2.49
98a 4.2374 117a 9.0129 23.07
98a 4.2374 118a 9.1437 3.29
99a 4.4072 118a 9.1437 2.09

190 singlet∆E (eV): 4.29Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 1.87
92a 3.4994 112a 8.3757 7.93
92a 3.4994 115a 8.6916 1.37
95a 3.8026 114a 8.6307 1.88
96a 3.8435 114a 8.6307 14.23
96a 3.8435 115a 8.6916 52.28
97a 3.9423 114a 8.6307 1.16
100a 4.9531 122a 9.5898 1.53

191 singlet∆E (eV): 4.29Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 3.8435 115a 8.6916 3.61
100a 4.9531 121a 9.4377 9.93
100a 4.9531 122a 9.5898 32.55
100a 4.9531 123a 9.7184 14.44
100a 4.9531 124a 9.7488 5.8
100a 4.9531 125a 9.8348 11.72
100a 4.9531 128a 10.0856 3
100a 4.9531 133a 10.3991 1.21
100a 4.9531 134a 10.4777 1.27
100a 4.9531 137a 10.7836 1.03

192 singlet∆E (eV): 4.31Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 112a 8.3757 1.01
99a 4.4072 118a 9.1437 1.99
100a 4.9531 122a 9.5898 2.31
101a 4.9609 122a 9.5898 2
101a 4.9609 123a 9.7184 7.66
101a 4.9609 124a 9.7488 29.26
101a 4.9609 125a 9.8348 1.59
101a 4.9609 129a 10.1700 1.94
101a 4.9609 130a 10.2226 1.05
101a 4.9609 131a 10.2876 1.31

193 singlet∆E (eV): 4.31Osc. strength : 7.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 112a 8.3757 1.02
98a 4.2374 117a 9.0129 4.41
99a 4.4072 117a 9.0129 1.62
99a 4.4072 118a 9.1437 36.88
99a 4.4072 119a 9.1815 3.66
99a 4.4072 120a 9.2498 2.71
100a 4.9531 122a 9.5898 1.08
101a 4.9609 125a 9.8348 1.98
102a 4.9899 123a 9.7184 3.07
102a 4.9899 124a 9.7488 3.82

194 singlet∆E (eV): 4.32Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 1.17
92a 3.4994 112a 8.3757 4.21
94a 3.7315 113a 8.5831 2.22
96a 3.8435 113a 8.5831 1.6
97a 3.9423 113a 8.5831 1.7
99a 4.4072 119a 9.1815 1.3
100a 4.9531 122a 9.5898 1.63
101a 4.9609 123a 9.7184 14.53
101a 4.9609 124a 9.7488 23.35
101a 4.9609 125a 9.8348 1.03

195 singlet∆E (eV): 4.33Osc. strength : 6.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 3.7315 113a 8.5831 39.43
95a 3.8026 113a 8.5831 1.87
96a 3.8435 113a 8.5831 27.03
97a 3.9423 113a 8.5831 19.09
99a 4.4072 113a 8.5831 1.06
102a 4.9899 123a 9.7184 1.13

196 singlet∆E (eV): 4.33Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 111a 8.2634 7.11
92a 3.4994 112a 8.3757 59.61
93a 3.5864 112a 8.3757 2.78
95a 3.8026 115a 8.6916 1.85
96a 3.8435 115a 8.6916 3.84
98a 4.2374 117a 9.0129 2.58
101a 4.9609 123a 9.7184 2.17
102a 4.9899 123a 9.7184 2.65
102a 4.9899 124a 9.7488 2.12

197 singlet∆E (eV): 4.36Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 117a 9.0129 1.67
98a 4.2374 118a 9.1437 1.22
99a 4.4072 118a 9.1437 6.25
99a 4.4072 120a 9.2498 1.6
99a 4.4072 126a 10.0227 1.2
101a 4.9609 126a 10.0227 1.83
102a 4.9899 126a 10.0227 10.27
102a 4.9899 127a 10.0400 2.36
102a 4.9899 130a 10.2226 3.2
103a 5.4627 126a 10.0227 1.74

198 singlet∆E (eV): 4.37Osc. strength : 3.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.2374 117a 9.0129 4.17
98a 4.2374 118a 9.1437 8.74
98a 4.2374 119a 9.1815 1.52
98a 4.2374 121a 9.4377 2.04
99a 4.4072 117a 9.0129 1.31
99a 4.4072 118a 9.1437 2.87
99a 4.4072 119a 9.1815 54.25
99a 4.4072 120a 9.2498 3.47
99a 4.4072 121a 9.4377 5.45
102a 4.9899 125a 9.8348 1.46

199 singlet∆E (eV): 4.38Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.4994 113a 8.5831 6.53
93a 3.5864 113a 8.5831 5.51
94a 3.7315 113a 8.5831 7.65
95a 3.8026 113a 8.5831 47.28
96a 3.8435 113a 8.5831 14.3
97a 3.9423 113a 8.5831 6.18
99a 4.4072 119a 9.1815 1.07

200 singlet∆E (eV): 4.39Osc. strength : 7.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.4072 119a 9.1815 1.26
100a 4.9531 124a 9.7488 4.95
101a 4.9609 125a 9.8348 4.58
102a 4.9899 123a 9.7184 6.91
102a 4.9899 125a 9.8348 31.1
102a 4.9899 128a 10.0856 2.94
103a 5.4627 130a 10.2226 2.16
103a 5.4627 131a 10.2876 1.15
103a 5.4627 133a 10.3991 28.44

Final results

Total Energy -1928.7712152 Eh
Final Single Point Energy -1928.82076624
Nuclear Repulsion 2591.79470563 Eh

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