GENERAL INFO

Title: /Principal_dataset/3n 3n-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328602
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H8N6O2S2
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 C16 1.791225
S2 C14 1.792527
N3 H21 1.008609
N3 C17 1.395924
N3 H22 1.029012
N4 H23 1.033191
N4 C11 1.390686
N4 H24 1.008912
O5 C20 1.271993
O6 C10 1.272499
C7 H25 1.093588
C7 C9 1.525230
C7 C19 1.527859
C7 C8 1.538734
C8 H26 1.089100
C8 H27 1.098688
C8 H28 1.097613
C9 C10 1.440333
C9 C11 1.387199
C10 N12 1.370561
C11 N13 1.347969
N12 C14 1.329185
N13 C14 1.341887
N15 C16 1.343020
N15 C17 1.345540
C16 N18 1.328102
C17 C19 1.389169
N18 C20 1.371577
C19 C20 1.437176

Total SCF energy

Value Units
Total Energy -1659.87597856 Eh
Nuclear Repulsion 1733.47057902 Eh
Electronic Energy -3393.34655758 Eh
One Electron Energy -5801.61626219 Eh
Two Electron Energy 2408.26970461 Eh
Potential Energy -3313.90404817 Eh
Kinetic Energy 1654.02806961 Eh
Virial Ratio 2.00353556

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 2.96502 -2.12250 0.84252
y -0.47052 0.05259 -0.41793
z 9.39798 -6.81831 2.57967
μ [Debye] 6.97917

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 -61.000183 0.00 0 0.0000
1 singlet -60.956843 1.18 9512 1051.326 1.28E-03 2.02E-01 -5.51E-02 1.70E-02 2.10E-01
2 singlet -60.945858 1.48 11923 838.725 1.65E-02 2.10E-01 -6.01E-02 6.39E-01 6.76E-01
3 singlet -60.943637 1.54 12410 805.785 1.30E-03 -1.92E-02 1.77E-02 -1.84E-01 1.86E-01
4 singlet -60.941108 1.61 12965 771.292 1.35E-03 -1.74E-01 -1.17E-02 -6.13E-02 1.85E-01
5 singlet -60.940449 1.63 13110 762.779 1.97E-03 -6.40E-02 2.03E-01 -6.31E-02 2.22E-01
6 singlet -60.939371 1.65 13347 749.257 2.57E-04 6.96E-02 3.79E-02 -7.45E-03 7.96E-02
7 singlet -60.933149 1.82 14712 679.716 3.44E-03 8.70E-04 -6.39E-02 2.70E-01 2.77E-01
8 singlet -60.931625 1.87 15047 664.605 5.75E-03 -1.66E-01 3.08E-01 5.18E-02 3.54E-01
9 singlet -60.931224 1.88 15135 660.745 6.78E-03 -1.46E-01 -3.38E-01 -1.08E-01 3.84E-01
10 singlet -60.930305 1.90 15336 652.055 1.54E-02 -9.38E-02 -4.77E-01 -3.08E-01 5.76E-01
11 singlet -60.929886 1.91 15428 648.167 1.12E-02 7.87E-02 1.93E-01 -4.42E-01 4.89E-01
12 singlet -60.928225 1.96 15793 633.203 1.06E-02 3.49E-01 -3.07E-01 7.87E-02 4.71E-01
13 singlet -60.926886 1.99 16087 621.639 1.36E-02 1.62E-01 -5.89E-02 4.99E-01 5.28E-01
14 singlet -60.925733 2.03 16340 612.009 1.24E-02 -8.72E-02 -4.63E-01 1.64E-01 4.99E-01
15 singlet -60.924597 2.06 16589 602.812 2.16E-02 2.25E-01 5.71E-01 2.28E-01 6.55E-01
16 singlet -60.923865 2.08 16750 597.032 3.87E-03 -9.74E-02 -2.55E-01 3.40E-02 2.75E-01
17 singlet -60.923758 2.08 16773 596.196 3.19E-04 -6.63E-02 4.30E-02 -4.10E-03 7.91E-02
18 singlet -60.922753 2.11 16994 588.457 2.42E-04 5.03E-02 2.23E-02 -4.08E-02 6.86E-02
19 singlet -60.922518 2.11 17045 586.675 6.29E-04 -7.23E-03 1.04E-01 3.43E-02 1.10E-01
20 singlet -60.920971 2.16 17385 575.215 2.89E-03 -1.76E-01 4.83E-02 1.45E-01 2.34E-01
21 singlet -60.919529 2.19 17701 564.930 1.17E-03 -9.41E-02 2.89E-02 -1.10E-01 1.47E-01
22 singlet -60.916504 2.28 18365 544.508 1.46E-03 5.53E-02 -1.46E-01 4.12E-02 1.62E-01
23 singlet -60.914110 2.34 18891 529.364 9.99E-04 3.30E-02 1.26E-01 1.79E-02 1.31E-01
24 singlet -60.911331 2.42 19501 512.810 5.32E-03 -1.26E-02 -7.13E-02 2.91E-01 2.99E-01
25 singlet -60.911156 2.42 19539 511.803 1.16E-03 -1.22E-01 -5.93E-03 6.65E-02 1.39E-01
26 singlet -60.910043 2.45 19783 505.483 5.57E-03 1.41E-01 1.39E-02 2.69E-01 3.04E-01
27 singlet -60.909422 2.47 19920 502.021 6.86E-04 -8.36E-02 -4.62E-02 -4.69E-02 1.06E-01
28 singlet -60.908311 2.50 20163 495.954 7.42E-03 -2.20E-01 -2.50E-01 -9.93E-02 3.48E-01
29 singlet -60.907906 2.51 20252 493.777 2.60E-03 1.93E-01 -7.03E-02 5.32E-03 2.05E-01
30 singlet -60.907135 2.53 20422 489.681 4.57E-04 1.40E-02 5.70E-02 -6.27E-02 8.59E-02
31 singlet -60.906302 2.55 20604 485.336 2.63E-03 -7.81E-02 5.29E-02 -1.82E-01 2.05E-01
32 singlet -60.906074 2.56 20654 484.161 5.32E-04 -5.40E-02 -1.97E-02 -7.19E-02 9.20E-02
33 singlet -60.903995 2.62 21111 473.697 4.65E-04 6.53E-02 -4.93E-02 -2.35E-02 8.52E-02
34 singlet -60.903868 2.62 21139 473.074 2.05E-03 -1.74E-01 -3.55E-02 1.16E-02 1.78E-01
35 singlet -60.903027 2.64 21323 468.980 4.13E-04 4.76E-02 4.48E-02 -4.59E-02 7.99E-02
36 singlet -60.902878 2.65 21356 468.258 8.06E-04 1.11E-01 -8.48E-03 9.60E-04 1.11E-01
37 singlet -60.901199 2.69 21724 460.319 1.01E-04 3.29E-02 -1.90E-02 -9.65E-03 3.92E-02
38 singlet -60.901028 2.70 21762 459.524 1.31E-03 4.44E-02 -1.70E-02 1.32E-01 1.40E-01
39 singlet -60.899864 2.73 22017 454.193 7.61E-04 1.69E-02 4.04E-02 9.72E-02 1.06E-01
40 singlet -60.899541 2.74 22088 452.733 2.20E-04 7.72E-03 -5.66E-02 -4.32E-03 5.73E-02
41 singlet -60.898232 2.77 22375 446.922 5.94E-04 6.75E-02 -6.03E-02 -2.33E-02 9.35E-02
42 singlet -60.898067 2.78 22412 446.199 9.76E-05 1.98E-02 -3.22E-02 -4.80E-04 3.78E-02
43 singlet -60.896769 2.81 22697 440.600 6.28E-03 -3.27E-02 -2.44E-01 1.73E-01 3.01E-01
44 singlet -60.895844 2.84 22900 436.694 1.26E-02 1.23E-01 3.87E-01 1.29E-01 4.27E-01
45 singlet -60.894560 2.87 23181 431.383 3.05E-03 2.47E-02 1.98E-01 5.91E-02 2.08E-01
46 singlet -60.894318 2.88 23235 430.397 4.44E-03 5.15E-02 -2.98E-02 -2.43E-01 2.50E-01
47 singlet -60.893831 2.89 23342 428.424 6.79E-03 -1.22E-01 -2.75E-01 7.19E-02 3.09E-01
48 singlet -60.893769 2.90 23355 428.175 9.92E-03 5.21E-02 -3.60E-01 8.41E-02 3.74E-01
49 singlet -60.892802 2.92 23567 424.320 1.32E-03 -9.20E-04 -5.78E-02 1.23E-01 1.36E-01
50 singlet -60.891892 2.95 23767 420.756 1.02E-02 2.11E-01 1.62E-01 2.65E-01 3.76E-01
51 singlet -60.891501 2.96 23853 419.241 2.51E-03 -6.74E-02 -1.73E-01 -6.11E-03 1.86E-01
52 singlet -60.890610 2.98 24048 415.831 7.18E-03 1.77E-01 2.58E-01 5.61E-03 3.13E-01
53 singlet -60.889509 3.01 24290 411.695 8.23E-04 -1.68E-02 5.03E-02 -9.13E-02 1.05E-01
54 singlet -60.888124 3.05 24594 406.608 1.00E-03 -9.36E-02 6.61E-02 1.81E-02 1.16E-01
55 singlet -60.887906 3.06 24642 405.819 2.24E-03 1.02E-01 1.90E-02 -1.38E-01 1.73E-01
56 singlet -60.887481 3.07 24735 404.287 1.15E-03 -5.74E-02 5.61E-03 1.09E-01 1.23E-01
57 singlet -60.887121 3.08 24814 403.000 9.27E-04 9.30E-02 5.24E-02 2.98E-02 1.10E-01
58 singlet -60.886917 3.08 24859 402.275 3.14E-04 -4.87E-02 -2.45E-02 3.44E-02 6.44E-02
59 singlet -60.886739 3.09 24898 401.645 9.89E-04 -2.30E-02 9.61E-02 5.73E-02 1.14E-01
60 singlet -60.886360 3.10 24981 400.306 1.47E-03 -5.50E-02 1.21E-01 -3.99E-02 1.39E-01
61 singlet -60.884397 3.15 25412 393.518 5.82E-04 7.25E-02 3.14E-02 -3.59E-02 8.68E-02
62 singlet -60.884150 3.16 25466 392.682 1.18E-03 -7.73E-02 5.74E-02 7.81E-02 1.24E-01
63 singlet -60.882983 3.19 25722 388.771 6.65E-04 -8.34E-02 -2.92E-02 2.64E-02 9.22E-02
64 singlet -60.882661 3.20 25793 387.705 7.77E-04 9.54E-02 -2.48E-02 -1.39E-02 9.95E-02
65 singlet -60.882343 3.21 25863 386.662 1.75E-02 4.29E-01 -1.60E-01 -1.12E-01 4.72E-01
66 singlet -60.882219 3.21 25890 386.252 1.41E-03 4.81E-03 3.84E-03 1.33E-01 1.34E-01
67 singlet -60.881366 3.23 26077 383.480 1.13E-03 6.88E-02 -9.75E-02 -1.09E-02 1.19E-01
68 singlet -60.880325 3.26 26306 380.150 1.12E-03 9.61E-03 -1.05E-01 5.26E-02 1.18E-01
69 singlet -60.879506 3.28 26485 377.569 3.29E-03 -1.53E-01 -5.54E-02 1.18E-01 2.02E-01
70 singlet -60.879319 3.29 26526 376.986 7.24E-03 -2.06E-01 1.31E-01 -1.72E-01 2.99E-01
71 singlet -60.879097 3.29 26575 376.293 1.52E-03 -1.21E-01 6.17E-02 1.20E-02 1.37E-01
72 singlet -60.878687 3.31 26665 375.025 2.94E-03 1.72E-01 8.11E-02 4.72E-03 1.90E-01
73 singlet -60.878316 3.32 26747 373.883 1.15E-02 -2.97E-02 -3.64E-01 -8.90E-02 3.76E-01
74 singlet -60.877417 3.34 26944 371.146 4.49E-03 2.16E-01 -8.78E-02 -1.13E-02 2.34E-01
75 singlet -60.877328 3.34 26963 370.877 6.65E-03 2.23E-01 5.40E-04 -1.77E-01 2.85E-01
76 singlet -60.876895 3.35 27059 369.572 2.30E-02 4.91E-01 2.69E-02 -1.97E-01 5.30E-01
77 singlet -60.875571 3.39 27349 365.647 4.22E-03 -1.51E-01 8.94E-02 1.41E-01 2.25E-01
78 singlet -60.875191 3.40 27432 364.535 2.09E-03 -9.65E-02 -1.25E-01 -6.38E-03 1.58E-01
79 singlet -60.874208 3.43 27648 361.690 5.13E-03 -1.83E-01 1.52E-01 6.46E-02 2.47E-01
80 singlet -60.874136 3.43 27664 361.483 7.99E-03 -2.42E-01 1.89E-01 -1.78E-02 3.08E-01
81 singlet -60.873440 3.45 27817 359.500 4.37E-03 2.10E-01 8.34E-02 2.19E-02 2.27E-01
82 singlet -60.873077 3.46 27896 358.472 2.15E-03 9.87E-02 7.36E-02 -1.01E-01 1.59E-01
83 singlet -60.872627 3.47 27995 357.207 4.22E-04 -6.15E-02 -3.25E-02 -1.11E-02 7.04E-02
84 singlet -60.871862 3.49 28163 355.079 8.59E-03 -9.29E-02 -4.19E-03 -3.03E-01 3.16E-01
85 singlet -60.870481 3.53 28466 351.297 1.38E-03 7.75E-02 9.89E-02 -1.61E-02 1.26E-01
86 singlet -60.869920 3.54 28589 349.784 7.95E-04 8.31E-02 -2.75E-02 3.85E-02 9.57E-02
87 singlet -60.869755 3.55 28626 349.342 3.10E-04 2.12E-02 3.49E-04 5.58E-02 5.97E-02
88 singlet -60.869441 3.56 28694 348.504 2.14E-03 -1.36E-01 1.96E-02 7.56E-02 1.57E-01
89 singlet -60.868948 3.57 28803 347.194 3.00E-03 1.50E-01 2.16E-02 1.05E-01 1.85E-01
90 singlet -60.868194 3.59 28968 345.210 2.02E-03 -3.09E-02 -1.44E-01 -3.41E-02 1.51E-01
91 singlet -60.867533 3.61 29113 343.491 9.36E-05 -1.19E-02 7.49E-03 -2.93E-02 3.25E-02
92 singlet -60.867174 3.62 29192 342.563 3.58E-03 1.43E-01 1.21E-01 7.13E-02 2.01E-01
93 singlet -60.866576 3.64 29323 341.031 7.06E-03 -2.69E-01 5.49E-02 5.86E-02 2.81E-01
94 singlet -60.866447 3.64 29351 340.702 6.14E-03 -1.88E-01 1.28E-01 1.29E-01 2.62E-01
95 singlet -60.865804 3.66 29493 339.071 3.95E-03 -1.13E-02 -2.03E-01 -5.26E-02 2.10E-01
96 singlet -60.865538 3.66 29551 338.401 6.83E-03 -2.70E-01 -5.31E-02 1.65E-02 2.75E-01
97 singlet -60.865181 3.67 29629 337.505 3.17E-02 5.89E-01 -7.53E-02 6.10E-03 5.94E-01
98 singlet -60.864127 3.70 29861 334.892 8.93E-03 2.39E-01 1.85E-01 -8.15E-02 3.13E-01
99 singlet -60.863670 3.71 29961 333.771 1.59E-03 5.77E-02 2.16E-02 -1.17E-01 1.32E-01
100 singlet -60.863065 3.73 30094 332.297 1.97E-02 7.64E-02 1.04E-01 -4.46E-01 4.64E-01
101 singlet -60.862034 3.76 30320 329.819 1.52E-03 2.72E-02 -1.13E-01 5.32E-02 1.28E-01
102 singlet -60.861842 3.76 30362 329.361 3.38E-03 8.86E-02 -1.50E-01 7.88E-02 1.91E-01
103 singlet -60.861157 3.78 30513 327.737 1.05E-02 3.36E-01 1.85E-02 1.55E-02 3.37E-01
104 singlet -60.860850 3.79 30580 327.015 2.21E-02 4.56E-01 1.58E-01 7.48E-02 4.88E-01
105 singlet -60.860170 3.81 30729 325.428 2.44E-03 1.36E-01 -8.01E-02 -3.46E-02 1.61E-01
106 singlet -60.859758 3.82 30820 324.471 2.48E-03 7.35E-02 -4.44E-02 1.38E-01 1.62E-01
107 singlet -60.859398 3.83 30899 323.643 4.34E-03 1.87E-01 2.00E-02 1.03E-01 2.15E-01
108 singlet -60.859257 3.83 30930 323.319 2.74E-03 -1.30E-01 -5.77E-02 -9.49E-02 1.71E-01
109 singlet -60.858427 3.86 31112 321.425 3.32E-03 -9.30E-02 -1.62E-01 5.17E-03 1.87E-01
110 singlet -60.858233 3.86 31154 320.987 6.52E-03 1.00E-01 2.18E-01 -1.06E-01 2.62E-01
111 singlet -60.858036 3.87 31198 320.541 1.50E-02 2.56E-01 -8.42E-02 -2.93E-01 3.98E-01
112 singlet -60.857459 3.88 31324 319.247 2.09E-03 -1.28E-01 8.85E-03 7.39E-02 1.48E-01
113 singlet -60.856488 3.91 31537 317.089 1.77E-02 -2.54E-01 3.55E-02 3.45E-01 4.30E-01
114 singlet -60.855888 3.93 31669 315.771 3.45E-02 -2.79E-01 5.23E-01 -8.38E-02 5.99E-01
115 singlet -60.855388 3.94 31779 314.679 6.38E-02 7.11E-01 -3.33E-02 -3.92E-01 8.13E-01
116 singlet -60.855236 3.94 31812 314.349 9.93E-03 1.31E-01 1.66E-01 2.40E-01 3.20E-01
117 singlet -60.854886 3.95 31889 313.592 5.54E-03 1.34E-01 -2.53E-03 1.98E-01 2.39E-01
118 singlet -60.854494 3.96 31975 312.749 5.64E-03 -8.98E-02 1.07E-01 -1.96E-01 2.41E-01
119 singlet -60.853152 4.00 32269 309.894 8.48E-04 7.23E-03 -7.67E-02 5.20E-02 9.30E-02
120 singlet -60.852762 4.01 32355 309.074 2.57E-02 -2.58E-01 1.64E-01 4.10E-01 5.12E-01
121 singlet -60.852311 4.02 32454 308.131 1.33E-01 1.01 -4.50E-01 -3.54E-01 1.16
122 singlet -60.851713 4.04 32585 306.890 1.11E-02 -2.97E-01 -1.16E-01 1.03E-01 3.35E-01
123 singlet -60.850254 4.08 32906 303.903 1.54E-02 2.70E-01 6.72E-02 -2.76E-01 3.92E-01
124 singlet -60.849421 4.10 33088 302.225 4.98E-02 6.46E-01 -1.89E-01 2.04E-01 7.04E-01
125 singlet -60.849060 4.11 33168 301.502 3.34E-03 -1.58E-01 -9.03E-02 8.52E-03 1.82E-01
126 singlet -60.848349 4.13 33324 300.090 8.29E-03 2.56E-01 -7.74E-02 -1.00E-01 2.86E-01
127 singlet -60.847958 4.14 33409 299.320 2.57E-02 -4.64E-01 1.78E-01 -7.53E-02 5.03E-01
128 singlet -60.847712 4.15 33463 298.837 2.22E-03 4.22E-02 -1.40E-01 -2.06E-02 1.47E-01
129 singlet -60.847354 4.16 33542 298.138 1.07E-01 -9.63E-01 2.74E-01 2.21E-01 1.02
130 singlet -60.847266 4.16 33561 297.966 3.65E-02 -4.94E-01 7.78E-02 3.28E-01 5.98E-01
131 singlet -60.846231 4.19 33788 295.962 3.30E-02 -5.17E-01 2.22E-02 2.30E-01 5.67E-01
132 singlet -60.845802 4.20 33882 295.141 2.62E-03 -1.18E-01 8.38E-02 6.75E-02 1.59E-01
133 singlet -60.845697 4.20 33906 294.939 1.05E-01 5.73E-01 -7.67E-01 -3.26E-01 1.01
134 singlet -60.845273 4.22 33999 294.132 2.71E-03 1.44E-01 -5.47E-03 7.30E-02 1.62E-01
135 singlet -60.844870 4.23 34087 293.369 1.19E-02 -1.88E-01 1.67E-01 2.26E-01 3.39E-01
136 singlet -60.843702 4.26 34343 291.180 5.91E-02 5.11E-01 5.43E-01 -1.03E-01 7.53E-01
137 singlet -60.843104 4.27 34475 290.070 2.41E-03 4.37E-02 -1.32E-01 -6.01E-02 1.51E-01
138 singlet -60.842345 4.29 34641 288.675 8.87E-03 2.70E-01 -3.08E-02 -1.00E-01 2.90E-01
139 singlet -60.841919 4.31 34735 287.899 3.01E-03 -7.52E-02 -1.43E-01 4.68E-02 1.68E-01
140 singlet -60.841616 4.31 34801 287.349 1.39E-02 -3.04E-01 1.86E-01 7.04E-02 3.63E-01
141 singlet -60.841278 4.32 34875 286.738 4.13E-03 -4.49E-02 -1.87E-01 -4.40E-02 1.97E-01
142 singlet -60.840979 4.33 34941 286.199 3.02E-03 1.37E-01 6.16E-02 -7.60E-02 1.68E-01
143 singlet -60.840454 4.35 35056 285.259 7.96E-04 8.17E-02 2.20E-02 -1.77E-02 8.64E-02
144 singlet -60.840132 4.36 35127 284.684 3.45E-03 -1.48E-01 7.46E-02 6.79E-02 1.79E-01
145 singlet -60.840055 4.36 35144 284.548 2.39E-03 -1.25E-01 -8.01E-02 1.76E-02 1.49E-01
146 singlet -60.839774 4.36 35206 284.049 3.55E-04 -1.56E-02 -5.51E-02 6.21E-03 5.77E-02
147 singlet -60.839389 4.38 35290 283.368 6.52E-02 -7.25E-01 1.03E-01 2.67E-01 7.80E-01
148 singlet -60.838723 4.39 35436 282.200 2.54E-03 -5.96E-02 -9.69E-02 -1.03E-01 1.53E-01
149 singlet -60.838623 4.40 35458 282.025 1.64E-03 3.61E-02 -1.17E-01 -4.42E-03 1.23E-01
150 singlet -60.838538 4.40 35477 281.878 1.41E-02 1.78E-01 3.15E-01 -9.39E-04 3.62E-01
151 singlet -60.838086 4.41 35576 281.092 1.34E-03 8.13E-02 7.46E-02 1.72E-02 1.11E-01
152 singlet -60.837689 4.42 35663 280.403 3.42E-02 -5.49E-01 -6.32E-02 9.95E-02 5.62E-01
153 singlet -60.837489 4.43 35707 280.060 4.89E-02 -6.39E-01 1.88E-01 8.31E-02 6.71E-01
154 singlet -60.837032 4.44 35807 279.275 3.83E-02 4.94E-01 -1.01E-01 -3.12E-01 5.93E-01
155 singlet -60.836858 4.44 35846 278.977 3.68E-03 5.52E-02 -2.56E-03 -1.75E-01 1.84E-01
156 singlet -60.836123 4.46 36007 277.728 1.66E-02 3.28E-01 -1.69E-01 -1.26E-01 3.90E-01
157 singlet -60.836025 4.47 36028 277.561 3.32E-03 7.41E-02 -1.55E-01 -2.89E-02 1.74E-01
158 singlet -60.835887 4.47 36059 277.328 6.57E-03 1.76E-01 -1.63E-01 4.82E-02 2.44E-01
159 singlet -60.834093 4.52 36452 274.333 1.74E-03 -4.50E-02 -1.12E-01 -3.28E-02 1.25E-01
160 singlet -60.833284 4.54 36630 273.003 4.23E-03 -7.07E-02 6.74E-02 1.68E-01 1.95E-01
161 singlet -60.832831 4.55 36729 272.265 2.66E-02 4.23E-02 -1.00E-01 4.76E-01 4.88E-01
162 singlet -60.832346 4.57 36836 271.478 1.90E-03 -1.71E-02 -8.73E-02 9.55E-02 1.30E-01
163 singlet -60.832052 4.58 36900 271.004 1.41E-02 3.26E-01 1.29E-01 5.57E-02 3.55E-01
164 singlet -60.831639 4.59 36991 270.339 2.07E-03 -2.16E-02 1.20E-01 -6.01E-02 1.36E-01
165 singlet -60.831580 4.59 37004 270.244 5.14E-03 2.07E-01 5.10E-02 1.45E-02 2.13E-01
166 singlet -60.831503 4.59 37021 270.121 8.13E-03 2.59E-01 4.75E-02 5.16E-02 2.68E-01
167 singlet -60.831210 4.60 37085 269.653 8.70E-03 2.77E-01 6.15E-03 2.89E-03 2.77E-01
168 singlet -60.830827 4.61 37169 269.042 3.47E-03 -1.22E-01 1.09E-01 -6.30E-02 1.75E-01
169 singlet -60.830550 4.62 37230 268.603 1.81E-02 -2.58E-01 2.23E-01 2.10E-01 4.01E-01
170 singlet -60.829483 4.64 37464 266.924 5.82E-03 1.33E-01 -1.60E-01 8.74E-02 2.26E-01
171 singlet -60.829155 4.65 37536 266.412 1.52E-02 1.96E-01 -9.47E-02 2.93E-01 3.65E-01
172 singlet -60.828986 4.66 37573 266.149 5.38E-03 2.09E-01 -3.11E-02 -4.93E-02 2.17E-01
173 singlet -60.828531 4.67 37673 265.444 6.52E-02 -6.61E-01 1.31E-01 3.40E-01 7.55E-01
174 singlet -60.828203 4.68 37745 264.937 5.96E-02 -4.12E-01 7.77E-02 5.87E-01 7.21E-01
175 singlet -60.827760 4.69 37842 264.258 4.19E-02 -2.92E-01 2.58E-01 -4.61E-01 6.04E-01
176 singlet -60.827302 4.70 37943 263.557 8.91E-03 -9.31E-02 3.54E-02 -2.59E-01 2.78E-01
177 singlet -60.826890 4.72 38033 262.930 4.24E-02 5.49E-01 -2.13E-01 -1.43E-01 6.06E-01
178 singlet -60.826703 4.72 38074 262.647 1.53E-02 -3.62E-01 3.20E-02 -1.73E-02 3.64E-01
179 singlet -60.825994 4.74 38230 261.578 5.84E-02 -7.01E-01 8.59E-02 6.07E-02 7.09E-01
180 singlet -60.825129 4.76 38420 260.285 4.90E-03 8.54E-02 1.06E-01 1.52E-01 2.05E-01
181 singlet -60.824755 4.77 38502 259.730 3.66E-03 6.46E-02 1.36E-01 9.29E-02 1.77E-01
182 singlet -60.824509 4.78 38556 259.367 3.33E-03 -1.26E-01 -1.04E-01 -3.82E-02 1.68E-01
183 singlet -60.824025 4.79 38662 258.655 2.20E-02 2.54E-01 -2.70E-01 -2.23E-01 4.33E-01
184 singlet -60.823655 4.80 38743 258.113 2.33E-02 1.69E-01 -3.02E-01 -2.79E-01 4.45E-01
185 singlet -60.823145 4.82 38855 257.368 2.24E-03 1.22E-03 -3.75E-02 1.32E-01 1.37E-01
186 singlet -60.822972 4.82 38893 257.117 1.11E-02 2.26E-01 -7.93E-02 -1.91E-01 3.06E-01
187 singlet -60.822852 4.83 38919 256.943 8.31E-04 -5.34E-02 1.50E-03 6.46E-02 8.39E-02
188 singlet -60.822627 4.83 38969 256.618 3.27E-02 4.50E-01 2.05E-01 -1.76E-01 5.25E-01
189 singlet -60.822353 4.84 39029 256.223 8.18E-03 2.05E-01 8.52E-02 1.39E-01 2.62E-01
190 singlet -60.821719 4.86 39168 255.311 5.45E-03 1.55E-01 -1.47E-01 -4.44E-03 2.14E-01
191 singlet -60.821240 4.87 39273 254.629 1.15E-02 -2.64E-01 1.19E-01 -1.12E-01 3.11E-01
192 singlet -60.821036 4.87 39318 254.338 3.17E-02 3.35E-01 -2.74E-02 3.89E-01 5.15E-01
193 singlet -60.820540 4.89 39427 253.637 2.13E-02 3.90E-01 1.47E-01 -5.97E-02 4.22E-01
194 singlet -60.820424 4.89 39452 253.473 3.44E-02 3.89E-01 2.97E-01 -2.17E-01 5.36E-01
195 singlet -60.820173 4.90 39507 253.119 5.51E-02 -6.42E-01 1.92E-01 9.82E-02 6.77E-01
196 singlet -60.820030 4.90 39539 252.919 2.14E-03 -1.27E-01 -1.24E-02 -3.96E-02 1.33E-01
197 singlet -60.819656 4.91 39621 252.395 2.92E-03 -4.69E-02 -1.36E-01 -5.93E-02 1.55E-01
198 singlet -60.819594 4.91 39634 252.308 2.04E-03 1.28E-01 -1.32E-02 1.72E-02 1.30E-01
199 singlet -60.819240 4.92 39712 251.814 1.08E-02 -1.59E-01 1.83E-01 -1.76E-01 2.99E-01
200 singlet -60.819079 4.93 39748 251.590 1.98E-02 2.10E-01 -2.34E-01 2.55E-01 4.05E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 1.18Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 6.6942 81a 8.4225 98.46

2 singlet∆E (eV): 1.48Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 6.3837 81a 8.4225 78.93
80a 6.6942 82a 8.7778 14.68
80a 6.6942 83a 8.8607 1.43
80a 6.6942 84a 9.0629 2.49

3 singlet∆E (eV): 1.54Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 6.3837 81a 8.4225 13.73
79a 6.3837 83a 8.8607 1.38
80a 6.6942 82a 8.7778 81.51

4 singlet∆E (eV): 1.61Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 6.3422 81a 8.4225 1.11
79a 6.3837 81a 8.4225 1.41
79a 6.3837 82a 8.7778 4.04
80a 6.6942 83a 8.8607 91.25

5 singlet∆E (eV): 1.63Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 6.3422 81a 8.4225 92.49
78a 6.3422 83a 8.8607 1.49
78a 6.3422 84a 9.0629 1.26

6 singlet∆E (eV): 1.65Osc. strength : 2.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 81a 8.4225 95.42
77a 6.3076 82a 8.7778 1.09
77a 6.3076 84a 9.0629 1.15

7 singlet∆E (eV): 1.82Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 6.3837 81a 8.4225 3.29
79a 6.3837 82a 8.7778 2.16
79a 6.3837 86a 9.3311 2.33
80a 6.6942 84a 9.0629 87.73
80a 6.6942 85a 9.3129 2.08

8 singlet∆E (eV): 1.87Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 82a 8.7778 8.2
77a 6.3076 83a 8.8607 2.25
77a 6.3076 85a 9.3129 1.44
77a 6.3076 86a 9.3311 1.25
79a 6.3837 82a 8.7778 64.92
79a 6.3837 84a 9.0629 1.06
79a 6.3837 85a 9.3129 1.98
80a 6.6942 83a 8.8607 3.3
80a 6.6942 84a 9.0629 2.34
80a 6.6942 86a 9.3311 6.5

9 singlet∆E (eV): 1.88Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 81a 8.4225 1.36
77a 6.3076 82a 8.7778 55.19
77a 6.3076 83a 8.8607 12.06
77a 6.3076 85a 9.3129 6.31
77a 6.3076 86a 9.3311 5.33
78a 6.3422 82a 8.7778 2.19
79a 6.3837 82a 8.7778 12.51
80a 6.6942 86a 9.3311 1.02

10 singlet∆E (eV): 1.90Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 82a 8.7778 2.14
78a 6.3422 81a 8.4225 2.57
78a 6.3422 82a 8.7778 20.53
78a 6.3422 83a 8.8607 26.02
78a 6.3422 85a 9.3129 7.84
78a 6.3422 86a 9.3311 8.78
79a 6.3837 83a 8.8607 10.66
79a 6.3837 86a 9.3311 2.41
80a 6.6942 84a 9.0629 1.09
80a 6.6942 85a 9.3129 9.14

11 singlet∆E (eV): 1.91Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 6.3422 82a 8.7778 10.92
78a 6.3422 83a 8.8607 12.78
78a 6.3422 85a 9.3129 2.59
78a 6.3422 86a 9.3311 2.78
79a 6.3837 83a 8.8607 28.9
79a 6.3837 86a 9.3311 4.52
80a 6.6942 84a 9.0629 1.92
80a 6.6942 85a 9.3129 22.07
80a 6.6942 86a 9.3311 5.14

12 singlet∆E (eV): 1.96Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a 5.8369 86a 9.3311 1.68
79a 6.3837 82a 8.7778 13.01
79a 6.3837 83a 8.8607 2.33
79a 6.3837 84a 9.0629 4.89
79a 6.3837 85a 9.3129 18.45
79a 6.3837 86a 9.3311 3.39
80a 6.6942 85a 9.3129 6.28
80a 6.6942 86a 9.3311 43.49

13 singlet∆E (eV): 1.99Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 6.3422 82a 8.7778 1.36
79a 6.3837 83a 8.8607 50.28
79a 6.3837 86a 9.3311 10.08
80a 6.6942 84a 9.0629 1.57
80a 6.6942 85a 9.3129 25.27
80a 6.6942 87a 9.4643 4.46

14 singlet∆E (eV): 2.03Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 86a 9.3311 1.18
78a 6.3422 82a 8.7778 38.54
78a 6.3422 84a 9.0629 8.55
78a 6.3422 85a 9.3129 19.77
78a 6.3422 86a 9.3311 19.75
78a 6.3422 87a 9.4643 7.08
80a 6.6942 85a 9.3129 1.24

15 singlet∆E (eV): 2.06Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 82a 8.7778 14.82
77a 6.3076 84a 9.0629 5.88
77a 6.3076 85a 9.3129 35.99
77a 6.3076 86a 9.3311 35.99
78a 6.3422 86a 9.3311 1.93

16 singlet∆E (eV): 2.08Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a 5.8369 81a 8.4225 1.43
77a 6.3076 82a 8.7778 2.03
78a 6.3422 82a 8.7778 22.73
78a 6.3422 83a 8.8607 53.72
78a 6.3422 84a 9.0629 4.63
78a 6.3422 85a 9.3129 3.45
78a 6.3422 86a 9.3311 6.56
78a 6.3422 87a 9.4643 3.57

17 singlet∆E (eV): 2.08Osc. strength : 3.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 81a 8.4225 2.69
76a 5.8369 81a 8.4225 83.04
78a 6.3422 83a 8.8607 1.19
79a 6.3837 84a 9.0629 5.72
79a 6.3837 85a 9.3129 1.12
80a 6.6942 86a 9.3311 2.56

18 singlet∆E (eV): 2.11Osc. strength : 2.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 81a 8.4225 91.76
76a 5.8369 81a 8.4225 2.77
80a 6.6942 85a 9.3129 1.15
80a 6.6942 87a 9.4643 1.21

19 singlet∆E (eV): 2.11Osc. strength : 6.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 82a 8.7778 14.4
77a 6.3076 83a 8.8607 81.96

20 singlet∆E (eV): 2.16Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 84a 9.0629 1.24
76a 5.8369 81a 8.4225 7.43
79a 6.3837 84a 9.0629 83.37
79a 6.3837 85a 9.3129 2.07
80a 6.6942 86a 9.3311 2.37

21 singlet∆E (eV): 2.19Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 81a 8.4225 1.93
79a 6.3837 83a 8.8607 1.8
79a 6.3837 86a 9.3311 1.64
80a 6.6942 85a 9.3129 6.35
80a 6.6942 86a 9.3311 3.94
80a 6.6942 87a 9.4643 81.15

22 singlet∆E (eV): 2.28Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 6.3422 81a 8.4225 1.12
78a 6.3422 83a 8.8607 1.89
78a 6.3422 84a 9.0629 82.38
78a 6.3422 85a 9.3129 7.22
78a 6.3422 86a 9.3311 3.73
78a 6.3422 87a 9.4643 1.21

23 singlet∆E (eV): 2.34Osc. strength : 9.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 84a 9.0629 90.37
77a 6.3076 85a 9.3129 5.06
77a 6.3076 86a 9.3311 1.86

24 singlet∆E (eV): 2.42Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 82a 8.7778 6.09
76a 5.8369 82a 8.7778 42.13
79a 6.3837 85a 9.3129 15.32
79a 6.3837 86a 9.3311 11
80a 6.6942 85a 9.3129 9.91
80a 6.6942 86a 9.3311 9.74

25 singlet∆E (eV): 2.42Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 82a 8.7778 8.91
76a 5.8369 82a 8.7778 47.08
76a 5.8369 83a 8.8607 1.49
76a 5.8369 86a 9.3311 1.63
79a 6.3837 85a 9.3129 24.09
79a 6.3837 87a 9.4643 1.22
80a 6.6942 86a 9.3311 10.86

26 singlet∆E (eV): 2.45Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a 5.8369 82a 8.7778 6.66
76a 5.8369 83a 8.8607 14.74
76a 5.8369 85a 9.3129 2.5
79a 6.3837 85a 9.3129 6.41
79a 6.3837 86a 9.3311 42.18
79a 6.3837 87a 9.4643 4.62
80a 6.6942 85a 9.3129 10.56
80a 6.6942 87a 9.4643 5.73

27 singlet∆E (eV): 2.47Osc. strength : 6.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 81a 8.4225 1.27
75a 5.7646 82a 8.7778 79.94
76a 5.8369 83a 8.8607 2.16
79a 6.3837 85a 9.3129 9.35
80a 6.6942 86a 9.3311 3.41

28 singlet∆E (eV): 2.50Osc. strength : 7.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 81a 8.4225 1.11
74a 5.3853 81a 8.4225 93.77

29 singlet∆E (eV): 2.51Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 81a 8.4225 2.41
75a 5.7646 83a 8.8607 1.27
76a 5.8369 83a 8.8607 67.04
79a 6.3837 85a 9.3129 8.58
79a 6.3837 86a 9.3311 7.06
79a 6.3837 87a 9.4643 1.74
80a 6.6942 85a 9.3129 1.29
80a 6.6942 86a 9.3311 1.42
80a 6.6942 87a 9.4643 1.98
80a 6.6942 88a 9.8732 2.27

30 singlet∆E (eV): 2.53Osc. strength : 4.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 81a 8.4225 34.73
73a 5.2866 83a 8.8607 1.02
75a 5.7646 83a 8.8607 41.44
76a 5.8369 83a 8.8607 6.98
79a 6.3837 87a 9.4643 9.28

31 singlet∆E (eV): 2.55Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 81a 8.4225 22.91
75a 5.7646 82a 8.7778 1.17
76a 5.8369 83a 8.8607 1.44
76a 5.8369 86a 9.3311 1.31
79a 6.3837 87a 9.4643 61.17
80a 6.6942 85a 9.3129 1
80a 6.6942 86a 9.3311 1.95
80a 6.6942 87a 9.4643 1.34
80a 6.6942 88a 9.8732 2.06

32 singlet∆E (eV): 2.56Osc. strength : 5.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 81a 8.4225 30.37
75a 5.7646 83a 8.8607 52.87
76a 5.8369 83a 8.8607 1.27
79a 6.3837 86a 9.3311 1.04
79a 6.3837 87a 9.4643 8.3

33 singlet∆E (eV): 2.62Osc. strength : 4.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a 5.2481 81a 8.4225 2.3
77a 6.3076 86a 9.3311 1.26
78a 6.3422 85a 9.3129 16.48
78a 6.3422 87a 9.4643 73.76

34 singlet∆E (eV): 2.62Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a 5.8369 83a 8.8607 1.57
79a 6.3837 87a 9.4643 2.26
80a 6.6942 88a 9.8732 89.28

35 singlet∆E (eV): 2.64Osc. strength : 4.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a 5.2481 81a 8.4225 23.6
77a 6.3076 85a 9.3129 22.69
77a 6.3076 86a 9.3311 18.37
77a 6.3076 87a 9.4643 26.84
78a 6.3422 87a 9.4643 3.96

36 singlet∆E (eV): 2.65Osc. strength : 8.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a 5.2481 81a 8.4225 67.35
77a 6.3076 85a 9.3129 8.55
77a 6.3076 86a 9.3311 7.9
77a 6.3076 87a 9.4643 9.61

37 singlet∆E (eV): 2.69Osc. strength : 1.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 86a 9.3311 1.58
78a 6.3422 85a 9.3129 38.95
78a 6.3422 86a 9.3311 51.59
78a 6.3422 87a 9.4643 4.83

38 singlet∆E (eV): 2.70Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 81a 8.4225 2.59
71a 5.1511 81a 8.4225 42.65
75a 5.7646 84a 9.0629 4.62
76a 5.8369 84a 9.0629 43.15
79a 6.3837 87a 9.4643 1.14

39 singlet∆E (eV): 2.73Osc. strength : 7.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 81a 8.4225 3.35
71a 5.1511 81a 8.4225 43.04
74a 5.3853 82a 8.7778 1.31
75a 5.7646 84a 9.0629 1.31
76a 5.8369 84a 9.0629 43.87

40 singlet∆E (eV): 2.74Osc. strength : 2.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 81a 8.4225 82.17
71a 5.1511 81a 8.4225 7.75
72a 5.2481 81a 8.4225 1.1
74a 5.3853 82a 8.7778 3.48
75a 5.7646 84a 9.0629 1.17

41 singlet∆E (eV): 2.77Osc. strength : 5.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 81a 8.4225 2.47
70a 5.1295 81a 8.4225 1.73
75a 5.7646 84a 9.0629 81.32
76a 5.8369 84a 9.0629 5.44

42 singlet∆E (eV): 2.78Osc. strength : 9.76E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a 6.3076 85a 9.3129 15.37
77a 6.3076 86a 9.3311 20.45
77a 6.3076 87a 9.4643 59.77

43 singlet∆E (eV): 2.81Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 81a 8.4225 4.05
70a 5.1295 82a 8.7778 1.36
70a 5.1295 83a 8.8607 1.6
71a 5.1511 81a 8.4225 1.35
71a 5.1511 82a 8.7778 7.28
71a 5.1511 83a 8.8607 3.4
72a 5.2481 82a 8.7778 6.5
72a 5.2481 83a 8.8607 1.44
73a 5.2866 83a 8.8607 3.8
74a 5.3853 82a 8.7778 62.09

44 singlet∆E (eV): 2.84Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 81a 8.4225 1.51
70a 5.1295 82a 8.7778 1.24
71a 5.1511 82a 8.7778 3.12
72a 5.2481 83a 8.8607 3.01
73a 5.2866 81a 8.4225 1.66
73a 5.2866 82a 8.7778 30.13
73a 5.2866 83a 8.8607 26.84
74a 5.3853 83a 8.8607 23.55

45 singlet∆E (eV): 2.87Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 81a 8.4225 77.07
72a 5.2481 82a 8.7778 2.59
74a 5.3853 82a 8.7778 1.24
74a 5.3853 83a 8.8607 3.08
75a 5.7646 84a 9.0629 1.35
75a 5.7646 85a 9.3129 1.55
76a 5.8369 85a 9.3129 1.99
76a 5.8369 86a 9.3311 4.62

46 singlet∆E (eV): 2.88Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 81a 8.4225 6.94
75a 5.7646 85a 9.3129 2.85
75a 5.7646 86a 9.3311 9.05
76a 5.8369 85a 9.3129 36.9
76a 5.8369 86a 9.3311 20.84
76a 5.8369 87a 9.4643 2.8
79a 6.3837 85a 9.3129 1.13
79a 6.3837 86a 9.3311 4.49
79a 6.3837 87a 9.4643 3.05
80a 6.6942 89a 10.2038 5.38

47 singlet∆E (eV): 2.89Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 81a 8.4225 2.83
70a 5.1295 82a 8.7778 1.65
71a 5.1511 82a 8.7778 4.81
72a 5.2481 82a 8.7778 2.4
73a 5.2866 82a 8.7778 8.3
73a 5.2866 83a 8.8607 8.95
74a 5.3853 82a 8.7778 9.17
74a 5.3853 83a 8.8607 19.43
75a 5.7646 84a 9.0629 2.18
75a 5.7646 85a 9.3129 8.19

48 singlet∆E (eV): 2.90Osc. strength : 9.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 82a 8.7778 2.49
72a 5.2481 82a 8.7778 5.24
73a 5.2866 82a 8.7778 1.32
73a 5.2866 83a 8.8607 5.3
74a 5.3853 82a 8.7778 3.5
74a 5.3853 83a 8.8607 14.99
75a 5.7646 84a 9.0629 1.14
75a 5.7646 85a 9.3129 22.83
75a 5.7646 86a 9.3311 10.46
76a 5.8369 85a 9.3129 4.28

49 singlet∆E (eV): 2.92Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 86a 9.3311 1.49
76a 5.8369 85a 9.3129 2.73
79a 6.3837 88a 9.8732 18.11
80a 6.6942 89a 10.2038 71.48

50 singlet∆E (eV): 2.95Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 82a 8.7778 13.42
71a 5.1511 83a 8.8607 4.25
73a 5.2866 83a 8.8607 1.53
74a 5.3853 82a 8.7778 3.35
74a 5.3853 83a 8.8607 9.1
75a 5.7646 85a 9.3129 1.63
75a 5.7646 86a 9.3311 1.72
76a 5.8369 85a 9.3129 3.16
76a 5.8369 87a 9.4643 1.34
79a 6.3837 88a 9.8732 39.6

51 singlet∆E (eV): 2.96Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 82a 8.7778 11.43
71a 5.1511 82a 8.7778 13.72
71a 5.1511 83a 8.8607 3.49
72a 5.2481 82a 8.7778 24.21
72a 5.2481 83a 8.8607 3.49
73a 5.2866 82a 8.7778 2.87
73a 5.2866 83a 8.8607 1.09
74a 5.3853 82a 8.7778 5.45
74a 5.3853 83a 8.8607 11.7
78a 6.3422 88a 9.8732 1.64

52 singlet∆E (eV): 2.98Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 81a 8.4225 1.61
69a 4.9714 82a 8.7778 1.87
69a 4.9714 83a 8.8607 1.6
70a 5.1295 82a 8.7778 2.48
71a 5.1511 82a 8.7778 29.42
71a 5.1511 83a 8.8607 5.74
72a 5.2481 82a 8.7778 26.73
73a 5.2866 82a 8.7778 7.88
73a 5.2866 83a 8.8607 1.8
79a 6.3837 88a 9.8732 13.24

53 singlet∆E (eV): 3.01Osc. strength : 8.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 85a 9.3129 1.04
80a 6.6942 90a 10.2999 91.62

54 singlet∆E (eV): 3.05Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 6.3422 88a 9.8732 90.47
78a 6.3422 89a 10.2038 1.44
78a 6.3422 92a 10.7471 1.33

55 singlet∆E (eV): 3.06Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 82a 8.7778 3.07
69a 4.9714 83a 8.8607 1.52
70a 5.1295 82a 8.7778 5.09
71a 5.1511 83a 8.8607 1.22
72a 5.2481 82a 8.7778 17.54
72a 5.2481 83a 8.8607 33.95
73a 5.2866 82a 8.7778 2
73a 5.2866 83a 8.8607 13.26
74a 5.3853 83a 8.8607 1.98
77a 6.3076 88a 9.8732 13.72

56 singlet∆E (eV): 3.07Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 82a 8.7778 1.25
70a 5.1295 82a 8.7778 1.04
72a 5.2481 82a 8.7778 2.05
72a 5.2481 83a 8.8607 10.32
73a 5.2866 82a 8.7778 22.36
73a 5.2866 83a 8.8607 8.82
75a 5.7646 85a 9.3129 6.88
75a 5.7646 86a 9.3311 11.08
75a 5.7646 87a 9.4643 9.23
76a 5.8369 85a 9.3129 1.91

57 singlet∆E (eV): 3.08Osc. strength : 9.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 82a 8.7778 51.02
70a 5.1295 83a 8.8607 6.09
72a 5.2481 83a 8.8607 9.76
73a 5.2866 82a 8.7778 3.52
73a 5.2866 83a 8.8607 5.21
74a 5.3853 82a 8.7778 5.22
74a 5.3853 83a 8.8607 5.78
76a 5.8369 87a 9.4643 2.24
77a 6.3076 88a 9.8732 4.99

58 singlet∆E (eV): 3.08Osc. strength : 3.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 82a 8.7778 6.04
72a 5.2481 82a 8.7778 4.7
72a 5.2481 83a 8.8607 8.88
73a 5.2866 82a 8.7778 12.23
73a 5.2866 83a 8.8607 12.36
74a 5.3853 83a 8.8607 1
75a 5.7646 85a 9.3129 1.56
75a 5.7646 86a 9.3311 5.47
75a 5.7646 87a 9.4643 1.06
76a 5.8369 85a 9.3129 3.94

59 singlet∆E (eV): 3.09Osc. strength : 9.89E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 82a 8.7778 1.15
70a 5.1295 82a 8.7778 4.1
72a 5.2481 83a 8.8607 13.28
73a 5.2866 82a 8.7778 3.1
74a 5.3853 83a 8.8607 1.64
75a 5.7646 85a 9.3129 4.02
75a 5.7646 86a 9.3311 2.36
75a 5.7646 87a 9.4643 4.54
76a 5.8369 87a 9.4643 1.11
77a 6.3076 88a 9.8732 58.09

60 singlet∆E (eV): 3.10Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 83a 8.8607 1.71
75a 5.7646 85a 9.3129 16.71
75a 5.7646 86a 9.3311 1.83
75a 5.7646 87a 9.4643 27.43
76a 5.8369 85a 9.3129 2.87
76a 5.8369 86a 9.3311 1.87
76a 5.8369 87a 9.4643 33.51
77a 6.3076 88a 9.8732 4.08
79a 6.3837 89a 10.2038 1.25

61 singlet∆E (eV): 3.15Osc. strength : 5.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 83a 8.8607 5.03
71a 5.1511 83a 8.8607 1.07
74a 5.3853 84a 9.0629 75.08
75a 5.7646 86a 9.3311 2.98
76a 5.8369 85a 9.3129 3.02
76a 5.8369 86a 9.3311 2.78

62 singlet∆E (eV): 3.16Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 83a 8.8607 1.13
74a 5.3853 84a 9.0629 7.67
75a 5.7646 85a 9.3129 10.79
75a 5.7646 86a 9.3311 19.2
75a 5.7646 87a 9.4643 4.05
76a 5.8369 85a 9.3129 19.07
76a 5.8369 86a 9.3311 27.39
76a 5.8369 87a 9.4643 5.8

63 singlet∆E (eV): 3.19Osc. strength : 6.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 82a 8.7778 7.69
69a 4.9714 83a 8.8607 2.68
70a 5.1295 82a 8.7778 5.2
70a 5.1295 83a 8.8607 42.1
71a 5.1511 82a 8.7778 5.68
71a 5.1511 83a 8.8607 15.99
72a 5.2481 83a 8.8607 1.3
73a 5.2866 84a 9.0629 1.52
74a 5.3853 82a 8.7778 1.25
74a 5.3853 83a 8.8607 1.37

64 singlet∆E (eV): 3.20Osc. strength : 7.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 82a 8.7778 2.85
69a 4.9714 83a 8.8607 1.28
70a 5.1295 82a 8.7778 3.23
70a 5.1295 83a 8.8607 34.05
71a 5.1511 82a 8.7778 10.01
71a 5.1511 83a 8.8607 38.06
72a 5.2481 83a 8.8607 2.42
73a 5.2866 84a 9.0629 2.16

65 singlet∆E (eV): 3.21Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 83a 8.8607 2.21
73a 5.2866 84a 9.0629 1.3
75a 5.7646 87a 9.4643 5.24
79a 6.3837 89a 10.2038 44.3
79a 6.3837 90a 10.2999 1.09
80a 6.6942 91a 10.5954 34.25

66 singlet∆E (eV): 3.21Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 83a 8.8607 1.25
72a 5.2481 84a 9.0629 1.62
73a 5.2866 84a 9.0629 65.72
74a 5.3853 84a 9.0629 1.57
75a 5.7646 85a 9.3129 2.2
75a 5.7646 86a 9.3311 2.95
75a 5.7646 87a 9.4643 8.9
76a 5.8369 87a 9.4643 1.54
79a 6.3837 89a 10.2038 3.63
80a 6.6942 91a 10.5954 2.36

67 singlet∆E (eV): 3.23Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 84a 9.0629 21.17
73a 5.2866 85a 9.3129 1.71
75a 5.7646 85a 9.3129 10.33
75a 5.7646 86a 9.3311 15.67
75a 5.7646 87a 9.4643 32.47
76a 5.8369 85a 9.3129 2.15
76a 5.8369 86a 9.3311 3.12
76a 5.8369 87a 9.4643 5.72
79a 6.3837 89a 10.2038 1.26

68 singlet∆E (eV): 3.26Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 82a 8.7778 58.83
69a 4.9714 83a 8.8607 8.42
70a 5.1295 83a 8.8607 1.65
71a 5.1511 82a 8.7778 1.37
71a 5.1511 83a 8.8607 17.58
72a 5.2481 83a 8.8607 4.95
72a 5.2481 84a 9.0629 1.07

69 singlet∆E (eV): 3.28Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 82a 8.7778 2.43
72a 5.2481 84a 9.0629 62.35
72a 5.2481 85a 9.3129 3.58
74a 5.3853 86a 9.3311 12.06
77a 6.3076 89a 10.2038 5.06
77a 6.3076 90a 10.2999 1.84
78a 6.3422 89a 10.2038 1.25

70 singlet∆E (eV): 3.29Osc. strength : 7.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a 6.3422 89a 10.2038 9.19
79a 6.3837 89a 10.2038 9.35
79a 6.3837 90a 10.2999 46.8
79a 6.3837 95a 11.1951 1.01
80a 6.6942 91a 10.5954 8.93
80a 6.6942 92a 10.7471 14.05

71 singlet∆E (eV): 3.29Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a 5.2481 86a 9.3311 1.6
74a 5.3853 85a 9.3129 4.18
77a 6.3076 89a 10.2038 6.16
77a 6.3076 90a 10.2999 3.09
77a 6.3076 91a 10.5954 2.51
78a 6.3422 88a 9.8732 1.44
78a 6.3422 89a 10.2038 58.89
78a 6.3422 91a 10.5954 2.76
78a 6.3422 92a 10.7471 1.3
79a 6.3837 89a 10.2038 1.09

72 singlet∆E (eV): 3.31Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 83a 8.8607 1.97
70a 5.1295 84a 9.0629 1.84
72a 5.2481 84a 9.0629 14.16
72a 5.2481 85a 9.3129 1.29
74a 5.3853 86a 9.3311 1.27
77a 6.3076 89a 10.2038 42.04
77a 6.3076 90a 10.2999 10.73
77a 6.3076 91a 10.5954 5.57
78a 6.3422 89a 10.2038 7.83
78a 6.3422 91a 10.5954 2.19

73 singlet∆E (eV): 3.32Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 82a 8.7778 12.7
69a 4.9714 83a 8.8607 60.96
71a 5.1511 82a 8.7778 1.8
72a 5.2481 82a 8.7778 2.29
72a 5.2481 85a 9.3129 2.84
74a 5.3853 85a 9.3129 2.03
74a 5.3853 86a 9.3311 3.95
78a 6.3422 89a 10.2038 3.11
79a 6.3837 90a 10.2999 1
80a 6.6942 91a 10.5954 1.26

74 singlet∆E (eV): 3.34Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 83a 8.8607 1.19
70a 5.1295 86a 9.3311 1.38
72a 5.2481 86a 9.3311 13.22
73a 5.2866 86a 9.3311 3.51
74a 5.3853 85a 9.3129 48.31
77a 6.3076 89a 10.2038 3.62
77a 6.3076 90a 10.2999 1.34
78a 6.3422 89a 10.2038 2.98
79a 6.3837 89a 10.2038 5.03
79a 6.3837 90a 10.2999 1.27

75 singlet∆E (eV): 3.34Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 83a 8.8607 10.07
70a 5.1295 84a 9.0629 2.33
71a 5.1511 84a 9.0629 1.71
72a 5.2481 84a 9.0629 1.97
72a 5.2481 85a 9.3129 2.12
72a 5.2481 86a 9.3311 1.11
74a 5.3853 85a 9.3129 5.48
74a 5.3853 86a 9.3311 9
77a 6.3076 89a 10.2038 1.15
78a 6.3422 89a 10.2038 1.31

76 singlet∆E (eV): 3.35Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 84a 9.0629 12.25
71a 5.1511 84a 9.0629 5.2
72a 5.2481 84a 9.0629 4.85
72a 5.2481 85a 9.3129 9.79
72a 5.2481 86a 9.3311 2.47
73a 5.2866 85a 9.3129 3.85
74a 5.3853 85a 9.3129 2.64
74a 5.3853 86a 9.3311 24.23
77a 6.3076 89a 10.2038 5.72
79a 6.3837 89a 10.2038 7.37

77 singlet∆E (eV): 3.39Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 83a 8.8607 2.35
70a 5.1295 84a 9.0629 11.59
71a 5.1511 84a 9.0629 64.21
72a 5.2481 84a 9.0629 4.63
72a 5.2481 85a 9.3129 2.4
73a 5.2866 85a 9.3129 1.16
74a 5.3853 86a 9.3311 6.78

78 singlet∆E (eV): 3.40Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 84a 9.0629 66.49
71a 5.1511 84a 9.0629 19.39
72a 5.2481 84a 9.0629 2.33
72a 5.2481 85a 9.3129 1.43
74a 5.3853 86a 9.3311 2.04

79 singlet∆E (eV): 3.43Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 84a 9.0629 2
77a 6.3076 89a 10.2038 16.64
77a 6.3076 90a 10.2999 49.29
77a 6.3076 92a 10.7471 2.6
77a 6.3076 93a 11.0740 1.55
77a 6.3076 94a 11.1183 1.45
78a 6.3422 90a 10.2999 10.99
79a 6.3837 91a 10.5954 1.64
80a 6.6942 92a 10.7471 3.56

80 singlet∆E (eV): 3.43Osc. strength : 7.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 85a 9.3129 1.61
73a 5.2866 86a 9.3311 1.12
76a 5.8369 88a 9.8732 4.91
77a 6.3076 90a 10.2999 4.19
78a 6.3422 90a 10.2999 57.44
78a 6.3422 91a 10.5954 3.59
78a 6.3422 92a 10.7471 1.88
78a 6.3422 94a 11.1183 1.5
78a 6.3422 95a 11.1951 1.42
79a 6.3837 90a 10.2999 1.94

81 singlet∆E (eV): 3.45Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a 5.2481 85a 9.3129 5.54
72a 5.2481 86a 9.3311 4.81
73a 5.2866 85a 9.3129 18.17
73a 5.2866 86a 9.3311 13.57
73a 5.2866 87a 9.4643 2.23
74a 5.3853 87a 9.4643 1.82
75a 5.7646 88a 9.8732 1.61
76a 5.8369 88a 9.8732 19.65
76a 5.8369 89a 10.2038 1.01
77a 6.3076 90a 10.2999 4.71

82 singlet∆E (eV): 3.46Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a 5.2481 85a 9.3129 4.09
72a 5.2481 86a 9.3311 3.26
73a 5.2866 85a 9.3129 16.03
73a 5.2866 86a 9.3311 13.03
73a 5.2866 87a 9.4643 2.69
74a 5.3853 87a 9.4643 1.08
75a 5.7646 88a 9.8732 2.45
76a 5.8369 88a 9.8732 32.61
76a 5.8369 89a 10.2038 1.29
77a 6.3076 90a 10.2999 1.74

83 singlet∆E (eV): 3.47Osc. strength : 4.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a 5.8369 88a 9.8732 19.07
77a 6.3076 89a 10.2038 1.55
77a 6.3076 90a 10.2999 6.11
78a 6.3422 90a 10.2999 1.15
79a 6.3837 88a 9.8732 1.02
79a 6.3837 89a 10.2038 1.23
79a 6.3837 90a 10.2999 12.28
79a 6.3837 91a 10.5954 5.32
80a 6.6942 92a 10.7471 42.94

84 singlet∆E (eV): 3.49Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 84a 9.0629 1.4
72a 5.2481 85a 9.3129 1.03
72a 5.2481 86a 9.3311 2.89
73a 5.2866 85a 9.3129 3.86
73a 5.2866 86a 9.3311 3.99
73a 5.2866 87a 9.4643 1.97
74a 5.3853 85a 9.3129 4.66
74a 5.3853 86a 9.3311 2.28
74a 5.3853 87a 9.4643 67.99

85 singlet∆E (eV): 3.53Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 84a 9.0629 8.13
71a 5.1511 85a 9.3129 3.18
71a 5.1511 86a 9.3311 2.55
73a 5.2866 87a 9.4643 9.09
74a 5.3853 87a 9.4643 3.42
75a 5.7646 88a 9.8732 46.68
75a 5.7646 90a 10.2999 1.11
76a 5.8369 88a 9.8732 1.19
76a 5.8369 89a 10.2038 1.11
76a 5.8369 90a 10.2999 1.26

86 singlet∆E (eV): 3.54Osc. strength : 7.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 84a 9.0629 21.99
70a 5.1295 86a 9.3311 1.2
72a 5.2481 85a 9.3129 2.21
73a 5.2866 87a 9.4643 10.53
75a 5.7646 88a 9.8732 3.94
77a 6.3076 91a 10.5954 1.43
79a 6.3837 90a 10.2999 2.35
79a 6.3837 91a 10.5954 28.68
80a 6.6942 92a 10.7471 4.5
80a 6.6942 94a 11.1183 5.52

87 singlet∆E (eV): 3.55Osc. strength : 3.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 84a 9.0629 42.97
72a 5.2481 86a 9.3311 1.52
73a 5.2866 87a 9.4643 19.57
74a 5.3853 87a 9.4643 2.77
75a 5.7646 88a 9.8732 22.35
79a 6.3837 92a 10.7471 1.21

88 singlet∆E (eV): 3.56Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 84a 9.0629 5.52
70a 5.1295 85a 9.3129 4.08
71a 5.1511 85a 9.3129 14.97
71a 5.1511 86a 9.3311 10.98
72a 5.2481 85a 9.3129 4.36
72a 5.2481 86a 9.3311 1.5
73a 5.2866 86a 9.3311 1.66
73a 5.2866 87a 9.4643 25.2
74a 5.3853 86a 9.3311 2.97
75a 5.7646 88a 9.8732 3.99

89 singlet∆E (eV): 3.57Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 84a 9.0629 12.64
70a 5.1295 85a 9.3129 1.08
70a 5.1295 86a 9.3311 3.26
71a 5.1511 85a 9.3129 24.29
71a 5.1511 86a 9.3311 14.62
72a 5.2481 86a 9.3311 2.22
73a 5.2866 85a 9.3129 1.9
73a 5.2866 86a 9.3311 1.56
73a 5.2866 87a 9.4643 5.62
74a 5.3853 85a 9.3129 1.62

90 singlet∆E (eV): 3.59Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a 5.8369 88a 9.8732 1.55
77a 6.3076 89a 10.2038 5.25
77a 6.3076 91a 10.5954 17.08
77a 6.3076 92a 10.7471 2.7
77a 6.3076 93a 11.0740 5.05
77a 6.3076 94a 11.1183 3.46
77a 6.3076 95a 11.1951 2.91
77a 6.3076 96a 11.3012 1.43
77a 6.3076 98a 11.5756 1.01
78a 6.3422 89a 10.2038 1.82

91 singlet∆E (eV): 3.61Osc. strength : 9.36E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 85a 9.3129 1.57
76a 5.8369 89a 10.2038 1.27
77a 6.3076 89a 10.2038 3.45
77a 6.3076 91a 10.5954 30.18
77a 6.3076 93a 11.0740 4.72
77a 6.3076 94a 11.1183 2.33
77a 6.3076 98a 11.5756 1.47
78a 6.3422 89a 10.2038 2.87
78a 6.3422 90a 10.2999 2.15
78a 6.3422 91a 10.5954 12.73

92 singlet∆E (eV): 3.62Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 84a 9.0629 1.09
69a 4.9714 85a 9.3129 1.61
70a 5.1295 85a 9.3129 9.96
70a 5.1295 86a 9.3311 7.68
71a 5.1511 85a 9.3129 4.82
71a 5.1511 86a 9.3311 1.99
72a 5.2481 85a 9.3129 18.58
72a 5.2481 86a 9.3311 2.13
72a 5.2481 87a 9.4643 21.7
73a 5.2866 85a 9.3129 4.8

93 singlet∆E (eV): 3.64Osc. strength : 7.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 86a 9.3311 1.67
75a 5.7646 88a 9.8732 3.71
76a 5.8369 88a 9.8732 8.63
76a 5.8369 90a 10.2999 1.42
79a 6.3837 92a 10.7471 23.28
79a 6.3837 96a 11.3012 3.27
80a 6.6942 93a 11.0740 25.43
80a 6.6942 94a 11.1183 11.44
80a 6.6942 95a 11.1951 6.44

94 singlet∆E (eV): 3.64Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 85a 9.3129 5.63
69a 4.9714 86a 9.3311 7.72
70a 5.1295 85a 9.3129 14.71
71a 5.1511 85a 9.3129 1.08
72a 5.2481 85a 9.3129 14.74
72a 5.2481 86a 9.3311 16.63
73a 5.2866 85a 9.3129 12.17
73a 5.2866 86a 9.3311 11.9
74a 5.3853 85a 9.3129 2.83
74a 5.3853 86a 9.3311 4.37

95 singlet∆E (eV): 3.66Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 85a 9.3129 1.23
70a 5.1295 85a 9.3129 15.82
70a 5.1295 86a 9.3311 10.76
71a 5.1511 86a 9.3311 6.41
72a 5.2481 85a 9.3129 2.36
72a 5.2481 87a 9.4643 11.03
73a 5.2866 85a 9.3129 15.44
73a 5.2866 86a 9.3311 16.25
74a 5.3853 85a 9.3129 1.49
74a 5.3853 86a 9.3311 5.77

96 singlet∆E (eV): 3.66Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 86a 9.3311 5.17
71a 5.1511 85a 9.3129 6.1
71a 5.1511 86a 9.3311 1.03
72a 5.2481 86a 9.3311 15.83
72a 5.2481 87a 9.4643 12.81
73a 5.2866 85a 9.3129 4.65
73a 5.2866 86a 9.3311 15.23
74a 5.3853 85a 9.3129 11.01
74a 5.3853 86a 9.3311 4.4
74a 5.3853 87a 9.4643 1.62

97 singlet∆E (eV): 3.67Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 85a 9.3129 4.75
70a 5.1295 86a 9.3311 5.41
71a 5.1511 85a 9.3129 4.89
71a 5.1511 86a 9.3311 2.34
71a 5.1511 87a 9.4643 1.55
72a 5.2481 86a 9.3311 1.51
72a 5.2481 87a 9.4643 5.77
76a 5.8369 88a 9.8732 2.05
76a 5.8369 89a 10.2038 2.48
76a 5.8369 90a 10.2999 2.65

98 singlet∆E (eV): 3.70Osc. strength : 8.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 87a 9.4643 1.53
70a 5.1295 85a 9.3129 3.88
70a 5.1295 86a 9.3311 6.13
70a 5.1295 87a 9.4643 6.3
71a 5.1511 85a 9.3129 10.47
71a 5.1511 86a 9.3311 21.05
71a 5.1511 87a 9.4643 35.4
71a 5.1511 88a 9.8732 1.4
73a 5.2866 87a 9.4643 1.1
74a 5.3853 88a 9.8732 2.12

99 singlet∆E (eV): 3.71Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 85a 9.3129 3.71
70a 5.1295 87a 9.4643 23.11
70a 5.1295 88a 9.8732 1.17
71a 5.1511 87a 9.4643 4.55
72a 5.2481 85a 9.3129 4.53
72a 5.2481 86a 9.3311 8.83
72a 5.2481 87a 9.4643 24.65
73a 5.2866 85a 9.3129 4.66
73a 5.2866 86a 9.3311 1.79
73a 5.2866 87a 9.4643 4.11

100 singlet∆E (eV): 3.73Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 87a 9.4643 1.45
75a 5.7646 88a 9.8732 1.25
75a 5.7646 90a 10.2999 4.95
76a 5.8369 89a 10.2038 23.02
77a 6.3076 89a 10.2038 1
77a 6.3076 90a 10.2999 1.71
77a 6.3076 91a 10.5954 1.48
77a 6.3076 92a 10.7471 4.46
77a 6.3076 94a 11.1183 2.51
77a 6.3076 95a 11.1951 1.15

101 singlet∆E (eV): 3.76Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 81a 8.4225 4.59
69a 4.9714 85a 9.3129 4.99
69a 4.9714 86a 9.3311 1.37
70a 5.1295 86a 9.3311 12.45
70a 5.1295 87a 9.4643 29.55
71a 5.1511 87a 9.4643 5.53
72a 5.2481 85a 9.3129 3.87
72a 5.2481 87a 9.4643 13.79
73a 5.2866 86a 9.3311 2.35
73a 5.2866 87a 9.4643 2.81

102 singlet∆E (eV): 3.76Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 85a 9.3129 1.39
70a 5.1295 86a 9.3311 1.3
75a 5.7646 89a 10.2038 14.51
76a 5.8369 89a 10.2038 33.5
76a 5.8369 90a 10.2999 3.2
78a 6.3422 92a 10.7471 10.28
78a 6.3422 95a 11.1951 2.9
79a 6.3837 91a 10.5954 3.92
79a 6.3837 92a 10.7471 2.04
79a 6.3837 93a 11.0740 2

103 singlet∆E (eV): 3.78Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 81a 8.4225 4.3
69a 4.9714 85a 9.3129 2.45
69a 4.9714 86a 9.3311 6.34
70a 5.1295 85a 9.3129 19.02
70a 5.1295 86a 9.3311 18.9
70a 5.1295 87a 9.4643 10.9
71a 5.1511 85a 9.3129 1.39
71a 5.1511 86a 9.3311 1.81
71a 5.1511 87a 9.4643 1.79
72a 5.2481 85a 9.3129 4.98

104 singlet∆E (eV): 3.79Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 81a 8.4225 1.81
70a 5.1295 85a 9.3129 1.59
70a 5.1295 86a 9.3311 4.47
71a 5.1511 86a 9.3311 1.04
72a 5.2481 86a 9.3311 1.47
75a 5.7646 89a 10.2038 1.24
76a 5.8369 90a 10.2999 1.61
77a 6.3076 92a 10.7471 5.23
77a 6.3076 94a 11.1183 1.25
78a 6.3422 89a 10.2038 3.46

105 singlet∆E (eV): 3.81Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 81a 8.4225 80.56
69a 4.9714 87a 9.4643 1.53
70a 5.1295 87a 9.4643 7.97
71a 5.1511 87a 9.4643 1.04

106 singlet∆E (eV): 3.82Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 88a 9.8732 1.73
75a 5.7646 89a 10.2038 28.38
75a 5.7646 90a 10.2999 21.09
75a 5.7646 91a 10.5954 2.14
76a 5.8369 89a 10.2038 5.69
76a 5.8369 90a 10.2999 9.08
76a 5.8369 91a 10.5954 1.6
77a 6.3076 92a 10.7471 6.75
77a 6.3076 94a 11.1183 1.55
79a 6.3837 91a 10.5954 6.01

107 singlet∆E (eV): 3.83Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 81a 8.4225 3.26
69a 4.9714 85a 9.3129 11.65
69a 4.9714 86a 9.3311 1.57
69a 4.9714 87a 9.4643 13.1
71a 5.1511 86a 9.3311 1.98
76a 5.8369 90a 10.2999 2.15
77a 6.3076 92a 10.7471 7.38
77a 6.3076 93a 11.0740 2.42
78a 6.3422 91a 10.5954 2.91
78a 6.3422 93a 11.0740 3.56

108 singlet∆E (eV): 3.83Osc. strength : 2.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 81a 8.4225 1.17
69a 4.9714 85a 9.3129 18.48
69a 4.9714 86a 9.3311 4.09
69a 4.9714 87a 9.4643 23.59
71a 5.1511 85a 9.3129 2.6
71a 5.1511 86a 9.3311 4.66
74a 5.3853 88a 9.8732 1.49
76a 5.8369 90a 10.2999 1.03
77a 6.3076 92a 10.7471 1.08
78a 6.3422 91a 10.5954 2.91

109 singlet∆E (eV): 3.86Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 85a 9.3129 2.52
69a 4.9714 87a 9.4643 2.1
70a 5.1295 86a 9.3311 1.55
70a 5.1295 87a 9.4643 3.72
71a 5.1511 85a 9.3129 4.28
71a 5.1511 86a 9.3311 3.67
71a 5.1511 87a 9.4643 9.45
75a 5.7646 89a 10.2038 1.41
77a 6.3076 89a 10.2038 1.16
77a 6.3076 90a 10.2999 2.79

110 singlet∆E (eV): 3.86Osc. strength : 6.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 85a 9.3129 1.42
70a 5.1295 85a 9.3129 1.14
70a 5.1295 86a 9.3311 4.72
70a 5.1295 87a 9.4643 4.02
71a 5.1511 85a 9.3129 12.97
71a 5.1511 86a 9.3311 14.29
71a 5.1511 87a 9.4643 26.85
77a 6.3076 90a 10.2999 1.58
77a 6.3076 91a 10.5954 3.95
77a 6.3076 92a 10.7471 1.94

111 singlet∆E (eV): 3.87Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 89a 10.2038 2.14
75a 5.7646 90a 10.2999 5.01
76a 5.8369 92a 10.7471 1.51
77a 6.3076 92a 10.7471 3.09
77a 6.3076 96a 11.3012 1.11
78a 6.3422 91a 10.5954 2.53
78a 6.3422 92a 10.7471 1.4
78a 6.3422 93a 11.0740 4.73
78a 6.3422 94a 11.1183 1.34
78a 6.3422 96a 11.3012 1.98

112 singlet∆E (eV): 3.88Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 85a 9.3129 17.25
69a 4.9714 86a 9.3311 41.21
69a 4.9714 87a 9.4643 5.03
70a 5.1295 85a 9.3129 7.31
70a 5.1295 86a 9.3311 7.55
70a 5.1295 87a 9.4643 1.03
71a 5.1511 85a 9.3129 1.07
71a 5.1511 86a 9.3311 2.29
72a 5.2481 85a 9.3129 1.54
72a 5.2481 86a 9.3311 1.23

113 singlet∆E (eV): 3.91Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a 5.3853 88a 9.8732 1.15
75a 5.7646 89a 10.2038 15.63
75a 5.7646 90a 10.2999 25.46
76a 5.8369 89a 10.2038 4.93
76a 5.8369 90a 10.2999 1.94
76a 5.8369 92a 10.7471 1.13
77a 6.3076 92a 10.7471 5.23
78a 6.3422 92a 10.7471 1.1
79a 6.3837 93a 11.0740 2.23
80a 6.6942 93a 11.0740 2.38

114 singlet∆E (eV): 3.93Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 87a 9.4643 1.84
71a 5.1511 87a 9.4643 1.16
74a 5.3853 88a 9.8732 50.37
78a 6.3422 91a 10.5954 2.53
78a 6.3422 92a 10.7471 11.96
78a 6.3422 93a 11.0740 2.53
78a 6.3422 94a 11.1183 1.98
78a 6.3422 96a 11.3012 1.62
80a 6.6942 94a 11.1183 1.88
80a 6.6942 95a 11.1951 9.87

115 singlet∆E (eV): 3.94Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a 5.3853 88a 9.8732 8.06
75a 5.7646 89a 10.2038 13.92
75a 5.7646 90a 10.2999 3.85
76a 5.8369 89a 10.2038 3.55
76a 5.8369 90a 10.2999 13.55
77a 6.3076 92a 10.7471 10.85
78a 6.3422 91a 10.5954 1.01
78a 6.3422 92a 10.7471 1.17
79a 6.3837 92a 10.7471 10.96
79a 6.3837 93a 11.0740 1.37

116 singlet∆E (eV): 3.94Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 81a 8.4225 17.5
69a 4.9714 85a 9.3129 1.45
69a 4.9714 86a 9.3311 1.17
70a 5.1295 87a 9.4643 1.22
74a 5.3853 88a 9.8732 22.81
75a 5.7646 89a 10.2038 6.21
76a 5.8369 90a 10.2999 2.57
77a 6.3076 91a 10.5954 1.15
77a 6.3076 92a 10.7471 7.23
77a 6.3076 93a 11.0740 1.02

117 singlet∆E (eV): 3.95Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 81a 8.4225 71.65
69a 4.9714 85a 9.3129 2.15
69a 4.9714 86a 9.3311 1.79
74a 5.3853 88a 9.8732 3.11
76a 5.8369 90a 10.2999 2.92
77a 6.3076 92a 10.7471 1.66
78a 6.3422 92a 10.7471 2.91
80a 6.6942 95a 11.1951 4.63

118 singlet∆E (eV): 3.96Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 81a 8.4225 1.98
75a 5.7646 90a 10.2999 22.13
76a 5.8369 89a 10.2038 6.63
76a 5.8369 90a 10.2999 42.11
78a 6.3422 92a 10.7471 3.37
79a 6.3837 93a 11.0740 1.47
80a 6.6942 95a 11.1951 2.13
80a 6.6942 96a 11.3012 8.32
80a 6.6942 97a 11.3946 1.75

119 singlet∆E (eV): 4.00Osc. strength : 8.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 81a 8.4225 1.08
69a 4.9714 85a 9.3129 17.23
69a 4.9714 86a 9.3311 24.29
69a 4.9714 87a 9.4643 43.75
70a 5.1295 86a 9.3311 1.5
70a 5.1295 87a 9.4643 1.22
72a 5.2481 88a 9.8732 1.38

120 singlet∆E (eV): 4.01Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 88a 9.8732 4.26
71a 5.1511 87a 9.4643 1.67
71a 5.1511 88a 9.8732 6.45
72a 5.2481 88a 9.8732 10.23
73a 5.2866 88a 9.8732 55.46
76a 5.8369 90a 10.2999 1.12
79a 6.3837 94a 11.1183 1.78
80a 6.6942 96a 11.3012 2.64
80a 6.6942 97a 11.3946 2.08

121 singlet∆E (eV): 4.02Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 88a 9.8732 8.59
75a 5.7646 89a 10.2038 3.99
76a 5.8369 90a 10.2999 2.8
76a 5.8369 91a 10.5954 5.1
77a 6.3076 92a 10.7471 7.67
78a 6.3422 91a 10.5954 1.03
78a 6.3422 92a 10.7471 1.11
79a 6.3837 94a 11.1183 14.98
80a 6.6942 93a 11.0740 1.07
80a 6.6942 95a 11.1951 2.23

122 singlet∆E (eV): 4.04Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 88a 9.8732 6.38
71a 5.1511 87a 9.4643 1.03
71a 5.1511 88a 9.8732 9.2
72a 5.2481 88a 9.8732 44.38
73a 5.2866 88a 9.8732 24.02

123 singlet∆E (eV): 4.08Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 92a 10.7471 2.08
76a 5.8369 91a 10.5954 9.38
76a 5.8369 92a 10.7471 2.41
77a 6.3076 92a 10.7471 1.53
78a 6.3422 91a 10.5954 1.64
78a 6.3422 92a 10.7471 1.35
78a 6.3422 93a 11.0740 1.34
78a 6.3422 95a 11.1951 1.58
79a 6.3837 92a 10.7471 12.17
79a 6.3837 96a 11.3012 1.75

124 singlet∆E (eV): 4.10Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 88a 9.8732 14.33
71a 5.1511 88a 9.8732 4.67
75a 5.7646 90a 10.2999 3.16
75a 5.7646 91a 10.5954 5.31
76a 5.8369 92a 10.7471 12.55
77a 6.3076 92a 10.7471 1.15
79a 6.3837 94a 11.1183 3.01
79a 6.3837 95a 11.1951 14.66
79a 6.3837 96a 11.3012 1.2
79a 6.3837 97a 11.3946 3.63

125 singlet∆E (eV): 4.11Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 82a 8.7778 7.94
70a 5.1295 88a 9.8732 15.82
71a 5.1511 88a 9.8732 34.99
72a 5.2481 88a 9.8732 25.38
74a 5.3853 89a 10.2038 2.75

126 singlet∆E (eV): 4.13Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 1.16
67a 3.9433 83a 8.8607 1.75
68a 4.0787 82a 8.7778 9.31
70a 5.1295 88a 9.8732 41
71a 5.1511 88a 9.8732 13.54
72a 5.2481 88a 9.8732 2.44
73a 5.2866 88a 9.8732 1.38
74a 5.3853 89a 10.2038 1.57
75a 5.7646 91a 10.5954 2.86
76a 5.8369 92a 10.7471 3.1

127 singlet∆E (eV): 4.14Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 83a 8.8607 1.25
71a 5.1511 88a 9.8732 1.08
74a 5.3853 89a 10.2038 1.84
75a 5.7646 91a 10.5954 3.69
76a 5.8369 91a 10.5954 4.82
77a 6.3076 91a 10.5954 1.03
78a 6.3422 91a 10.5954 6.4
78a 6.3422 92a 10.7471 1.96
78a 6.3422 93a 11.0740 9.1
78a 6.3422 94a 11.1183 6.46

128 singlet∆E (eV): 4.15Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 4.93
67a 3.9433 83a 8.8607 3.48
68a 4.0787 82a 8.7778 59.27
70a 5.1295 88a 9.8732 1.14
71a 5.1511 88a 9.8732 11.67
77a 6.3076 94a 11.1183 1.07
79a 6.3837 93a 11.0740 3.9
80a 6.6942 96a 11.3012 4.48

129 singlet∆E (eV): 4.16Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 1.18
68a 4.0787 82a 8.7778 1.25
68a 4.0787 83a 8.8607 1.71
76a 5.8369 91a 10.5954 5.35
78a 6.3422 91a 10.5954 2.68
78a 6.3422 93a 11.0740 6.17
78a 6.3422 94a 11.1183 2.03
78a 6.3422 95a 11.1951 4.97
78a 6.3422 96a 11.3012 2.67
78a 6.3422 98a 11.5756 1.21

130 singlet∆E (eV): 4.16Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 90a 10.2999 1.54
75a 5.7646 91a 10.5954 9.74
75a 5.7646 92a 10.7471 1.69
76a 5.8369 91a 10.5954 16.11
76a 5.8369 92a 10.7471 2.07
76a 5.8369 93a 11.0740 2.44
79a 6.3837 93a 11.0740 13.78
79a 6.3837 95a 11.1951 1.04
79a 6.3837 96a 11.3012 18.87
80a 6.6942 93a 11.0740 2.56

131 singlet∆E (eV): 4.19Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 5.05
68a 4.0787 82a 8.7778 1.92
68a 4.0787 83a 8.8607 15.62
75a 5.7646 91a 10.5954 13.05
76a 5.8369 91a 10.5954 4.97
76a 5.8369 94a 11.1183 1.47
77a 6.3076 91a 10.5954 3.5
77a 6.3076 92a 10.7471 6.05
77a 6.3076 94a 11.1183 23.4
77a 6.3076 96a 11.3012 1.26

132 singlet∆E (eV): 4.20Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 88a 9.8732 1.2
74a 5.3853 89a 10.2038 2.12
75a 5.7646 91a 10.5954 3.2
75a 5.7646 92a 10.7471 2.26
76a 5.8369 91a 10.5954 11.45
76a 5.8369 92a 10.7471 3.04
77a 6.3076 91a 10.5954 2.33
77a 6.3076 94a 11.1183 11.3
78a 6.3422 94a 11.1183 1.52
79a 6.3837 93a 11.0740 3.05

133 singlet∆E (eV): 4.20Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 14.03
68a 4.0787 82a 8.7778 1.58
68a 4.0787 83a 8.8607 47.23
69a 4.9714 88a 9.8732 1.59
75a 5.7646 91a 10.5954 2.22
76a 5.8369 91a 10.5954 2.82
77a 6.3076 94a 11.1183 7.3
78a 6.3422 93a 11.0740 1.71
79a 6.3837 95a 11.1951 1.11
80a 6.6942 98a 11.5756 2.49

134 singlet∆E (eV): 4.22Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 82a 8.7778 1.17
69a 4.9714 88a 9.8732 3.41
70a 5.1295 88a 9.8732 1.22
71a 5.1511 88a 9.8732 2.54
72a 5.2481 88a 9.8732 2.95
72a 5.2481 89a 10.2038 1.27
72a 5.2481 90a 10.2999 1.54
74a 5.3853 89a 10.2038 68.44
77a 6.3076 94a 11.1183 1.6

135 singlet∆E (eV): 4.23Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 88a 9.8732 2.15
73a 5.2866 89a 10.2038 1.38
75a 5.7646 91a 10.5954 35.02
77a 6.3076 91a 10.5954 1.16
77a 6.3076 94a 11.1183 7.77
77a 6.3076 98a 11.5756 1
78a 6.3422 93a 11.0740 1.29
79a 6.3837 94a 11.1183 6.36
79a 6.3837 95a 11.1951 1.91
79a 6.3837 96a 11.3012 3.93

136 singlet∆E (eV): 4.26Osc. strength : 5.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 83a 8.8607 2.75
69a 4.9714 88a 9.8732 3.05
69a 4.9714 90a 10.2999 1.45
70a 5.1295 89a 10.2038 3.34
71a 5.1511 88a 9.8732 1.89
71a 5.1511 90a 10.2999 1.47
72a 5.2481 89a 10.2038 11.66
73a 5.2866 89a 10.2038 6.57
73a 5.2866 90a 10.2999 5.15
74a 5.3853 88a 9.8732 1.04

137 singlet∆E (eV): 4.27Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a 5.7646 92a 10.7471 5.72
75a 5.7646 95a 11.1951 1.17
76a 5.8369 91a 10.5954 6.41
79a 6.3837 95a 11.1951 17.79
79a 6.3837 96a 11.3012 6.5
79a 6.3837 97a 11.3946 27.11
80a 6.6942 96a 11.3012 1.71
80a 6.6942 98a 11.5756 3.5
80a 6.6942 99a 11.7029 7.55
80a 6.6942 100a 11.7748 5.52

138 singlet∆E (eV): 4.29Osc. strength : 8.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 8.92
69a 4.9714 88a 9.8732 27.02
70a 5.1295 89a 10.2038 3.88
71a 5.1511 89a 10.2038 1.2
72a 5.2481 90a 10.2999 3.95
73a 5.2866 89a 10.2038 10.25
73a 5.2866 90a 10.2999 4.05
74a 5.3853 90a 10.2999 9.29
77a 6.3076 94a 11.1183 1.3
79a 6.3837 94a 11.1183 1.8

139 singlet∆E (eV): 4.31Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 8.83
67a 3.9433 83a 8.8607 2.23
68a 4.0787 82a 8.7778 1.78
68a 4.0787 83a 8.8607 3.25
69a 4.9714 88a 9.8732 3.03
70a 5.1295 88a 9.8732 2
70a 5.1295 89a 10.2038 8.24
70a 5.1295 90a 10.2999 3.12
71a 5.1511 89a 10.2038 18.41
72a 5.2481 89a 10.2038 21.87

140 singlet∆E (eV): 4.31Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 11.52
68a 4.0787 83a 8.8607 4.15
69a 4.9714 88a 9.8732 8.28
71a 5.1511 89a 10.2038 1.39
72a 5.2481 89a 10.2038 5.28
74a 5.3853 90a 10.2999 2.34
76a 5.8369 93a 11.0740 1.02
77a 6.3076 94a 11.1183 1.36
78a 6.3422 97a 11.3946 1.55
79a 6.3837 94a 11.1183 4.71

141 singlet∆E (eV): 4.32Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 30.84
67a 3.9433 83a 8.8607 2.97
68a 4.0787 82a 8.7778 4.16
68a 4.0787 83a 8.8607 14.21
69a 4.9714 88a 9.8732 2.49
71a 5.1511 89a 10.2038 1.99
72a 5.2481 89a 10.2038 3.48
72a 5.2481 90a 10.2999 1.31
73a 5.2866 89a 10.2038 3.26
74a 5.3853 90a 10.2999 12.51

142 singlet∆E (eV): 4.33Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 1.08
67a 3.9433 83a 8.8607 1.07
68a 4.0787 83a 8.8607 1.63
69a 4.9714 88a 9.8732 21.7
70a 5.1295 89a 10.2038 1.94
73a 5.2866 89a 10.2038 12.5
73a 5.2866 90a 10.2999 28.68
74a 5.3853 90a 10.2999 1.95
75a 5.7646 92a 10.7471 4.83
76a 5.8369 91a 10.5954 4.15

143 singlet∆E (eV): 4.35Osc. strength : 7.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 88a 9.8732 1.56
73a 5.2866 89a 10.2038 1.15
75a 5.7646 92a 10.7471 1.61
77a 6.3076 92a 10.7471 1.15
77a 6.3076 93a 11.0740 2.81
77a 6.3076 94a 11.1183 1.42
77a 6.3076 95a 11.1951 4.5
77a 6.3076 98a 11.5756 2.22
78a 6.3422 92a 10.7471 1.62
78a 6.3422 93a 11.0740 3.41

144 singlet∆E (eV): 4.36Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 88a 9.8732 3.85
70a 5.1295 89a 10.2038 1.03
73a 5.2866 89a 10.2038 1.86
74a 5.3853 89a 10.2038 1.47
75a 5.7646 92a 10.7471 7.26
76a 5.8369 91a 10.5954 1.48
76a 5.8369 92a 10.7471 9.56
76a 5.8369 95a 11.1951 2.36
77a 6.3076 93a 11.0740 3.35
77a 6.3076 95a 11.1951 9.72

145 singlet∆E (eV): 4.36Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 89a 10.2038 1.7
75a 5.7646 92a 10.7471 9.4
76a 5.8369 91a 10.5954 5.45
76a 5.8369 92a 10.7471 11.45
76a 5.8369 95a 11.1951 1.61
77a 6.3076 93a 11.0740 12.98
77a 6.3076 95a 11.1951 21.29
77a 6.3076 96a 11.3012 2.35
77a 6.3076 97a 11.3946 4.4
77a 6.3076 98a 11.5756 3.98

146 singlet∆E (eV): 4.36Osc. strength : 3.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 83a 8.8607 2.17
69a 4.9714 88a 9.8732 1.52
71a 5.1511 89a 10.2038 2.11
73a 5.2866 89a 10.2038 3.95
73a 5.2866 90a 10.2999 3.7
74a 5.3853 90a 10.2999 3.24
75a 5.7646 91a 10.5954 2.63
76a 5.8369 91a 10.5954 2.57
76a 5.8369 92a 10.7471 3.73
77a 6.3076 93a 11.0740 2.99

147 singlet∆E (eV): 4.38Osc. strength : 6.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 89a 10.2038 2.74
73a 5.2866 89a 10.2038 1.87
75a 5.7646 91a 10.5954 3.19
75a 5.7646 92a 10.7471 1.49
76a 5.8369 92a 10.7471 3.5
76a 5.8369 94a 11.1183 1.67
77a 6.3076 97a 11.3946 1.2
78a 6.3422 92a 10.7471 1.08
78a 6.3422 97a 11.3946 12.15
78a 6.3422 98a 11.5756 1.17

148 singlet∆E (eV): 4.39Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 1.35
67a 3.9433 83a 8.8607 41.14
68a 4.0787 82a 8.7778 1.54
68a 4.0787 83a 8.8607 1.14
68a 4.0787 84a 9.0629 1.76
69a 4.9714 88a 9.8732 1.63
72a 5.2481 89a 10.2038 2.63
73a 5.2866 89a 10.2038 14.25
73a 5.2866 90a 10.2999 10.9
75a 5.7646 92a 10.7471 1.5

149 singlet∆E (eV): 4.40Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 2.06
67a 3.9433 83a 8.8607 33.33
68a 4.0787 82a 8.7778 1.48
68a 4.0787 83a 8.8607 1.54
68a 4.0787 84a 9.0629 2.07
69a 4.9714 88a 9.8732 3.06
73a 5.2866 89a 10.2038 18.02
73a 5.2866 90a 10.2999 10.75
75a 5.7646 92a 10.7471 2.56
76a 5.8369 92a 10.7471 3.5

150 singlet∆E (eV): 4.40Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 82a 8.7778 1.84
69a 4.9714 88a 9.8732 4.49
70a 5.1295 89a 10.2038 30.35
71a 5.1511 89a 10.2038 4.7
72a 5.2481 89a 10.2038 20.78
72a 5.2481 90a 10.2999 3.19
73a 5.2866 89a 10.2038 1.18
73a 5.2866 90a 10.2999 1.26
74a 5.3853 90a 10.2999 3.06
74a 5.3853 91a 10.5954 5.17

151 singlet∆E (eV): 4.41Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 89a 10.2038 2.21
71a 5.1511 89a 10.2038 1.08
72a 5.2481 89a 10.2038 7.67
73a 5.2866 89a 10.2038 1.75
73a 5.2866 90a 10.2999 1.07
77a 6.3076 93a 11.0740 1.51
78a 6.3422 93a 11.0740 20.54
78a 6.3422 94a 11.1183 4.18
78a 6.3422 96a 11.3012 35.55
78a 6.3422 97a 11.3946 4

152 singlet∆E (eV): 4.42Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 84a 9.0629 1.78
70a 5.1295 89a 10.2038 3.45
72a 5.2481 90a 10.2999 1.96
73a 5.2866 89a 10.2038 4.16
73a 5.2866 90a 10.2999 3.86
74a 5.3853 90a 10.2999 1.27
75a 5.7646 92a 10.7471 14.17
75a 5.7646 93a 11.0740 1.45
75a 5.7646 94a 11.1183 1.17
76a 5.8369 92a 10.7471 3.66

153 singlet∆E (eV): 4.43Osc. strength : 4.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 84a 9.0629 3.78
71a 5.1511 89a 10.2038 2.5
72a 5.2481 89a 10.2038 5.81
73a 5.2866 89a 10.2038 2.77
73a 5.2866 90a 10.2999 6.27
74a 5.3853 90a 10.2999 1.23
75a 5.7646 91a 10.5954 2.28
75a 5.7646 92a 10.7471 19.52
75a 5.7646 95a 11.1951 1.35
76a 5.8369 91a 10.5954 2.26

154 singlet∆E (eV): 4.44Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 84a 9.0629 8.11
69a 4.9714 89a 10.2038 3.16
70a 5.1295 89a 10.2038 16.26
70a 5.1295 90a 10.2999 2.87
71a 5.1511 89a 10.2038 35.24
71a 5.1511 91a 10.5954 1.32
72a 5.2481 89a 10.2038 1.53
72a 5.2481 90a 10.2999 4.44
73a 5.2866 89a 10.2038 3.09
74a 5.3853 90a 10.2999 2.78

155 singlet∆E (eV): 4.44Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 86a 9.3311 1.07
68a 4.0787 84a 9.0629 37.52
70a 5.1295 89a 10.2038 2.31
71a 5.1511 89a 10.2038 6.22
72a 5.2481 90a 10.2999 8.11
73a 5.2866 90a 10.2999 1.6
77a 6.3076 93a 11.0740 3.59
77a 6.3076 95a 11.1951 6.57
77a 6.3076 96a 11.3012 10.72
77a 6.3076 97a 11.3946 1.64

156 singlet∆E (eV): 4.46Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 83a 8.8607 1.55
68a 4.0787 84a 9.0629 13.04
70a 5.1295 89a 10.2038 1.17
71a 5.1511 89a 10.2038 4.17
77a 6.3076 93a 11.0740 6.55
77a 6.3076 94a 11.1183 1.11
77a 6.3076 95a 11.1951 10.29
77a 6.3076 96a 11.3012 21.07
77a 6.3076 97a 11.3946 13.84
77a 6.3076 98a 11.5756 1.4

157 singlet∆E (eV): 4.47Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 84a 9.0629 21.23
70a 5.1295 90a 10.2999 5.21
71a 5.1511 89a 10.2038 4.54
72a 5.2481 90a 10.2999 44.95
74a 5.3853 89a 10.2038 1.4
74a 5.3853 90a 10.2999 1.31
74a 5.3853 92a 10.7471 1.51
77a 6.3076 97a 11.3946 4.07

158 singlet∆E (eV): 4.47Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 84a 9.0629 1.53
71a 5.1511 89a 10.2038 1.59
75a 5.7646 91a 10.5954 1.83
75a 5.7646 92a 10.7471 1.31
75a 5.7646 93a 11.0740 2.8
76a 5.8369 92a 10.7471 2.81
76a 5.8369 93a 11.0740 1.04
76a 5.8369 96a 11.3012 1.58
77a 6.3076 97a 11.3946 3.5
79a 6.3837 93a 11.0740 1.4

159 singlet∆E (eV): 4.52Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 83a 8.8607 1.15
67a 3.9433 86a 9.3311 1.45
68a 4.0787 84a 9.0629 1.35
68a 4.0787 85a 9.3129 2.13
70a 5.1295 90a 10.2999 1.79
71a 5.1511 90a 10.2999 8.09
72a 5.2481 90a 10.2999 3.39
77a 6.3076 97a 11.3946 6.48
78a 6.3422 97a 11.3946 1.06
79a 6.3837 95a 11.1951 1.17

160 singlet∆E (eV): 4.54Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 85a 9.3129 1.58
69a 4.9714 88a 9.8732 1.65
69a 4.9714 89a 10.2038 4.37
69a 4.9714 90a 10.2999 7.48
70a 5.1295 90a 10.2999 21.13
71a 5.1511 90a 10.2999 29.82
72a 5.2481 91a 10.5954 1.39
73a 5.2866 90a 10.2999 2.58
74a 5.3853 90a 10.2999 1.62
74a 5.3853 91a 10.5954 1.66

161 singlet∆E (eV): 4.55Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 83a 8.8607 1.13
67a 3.9433 86a 9.3311 4.73
68a 4.0787 84a 9.0629 1.97
68a 4.0787 85a 9.3129 9.78
71a 5.1511 90a 10.2999 4.92
72a 5.2481 90a 10.2999 3.77
75a 5.7646 93a 11.0740 3.52
76a 5.8369 93a 11.0740 3.76
76a 5.8369 94a 11.1183 2.5
76a 5.8369 95a 11.1951 1.19

162 singlet∆E (eV): 4.57Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 90a 10.2999 1.28
74a 5.3853 91a 10.5954 1.44
77a 6.3076 96a 11.3012 1.12
78a 6.3422 93a 11.0740 4.55
78a 6.3422 94a 11.1183 2.36
78a 6.3422 95a 11.1951 6.96
78a 6.3422 96a 11.3012 14.03
78a 6.3422 97a 11.3946 4.4
78a 6.3422 98a 11.5756 19.86
78a 6.3422 99a 11.7029 20.92

163 singlet∆E (eV): 4.57Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 84a 9.0629 10.54
67a 3.9433 85a 9.3129 2.79
68a 4.0787 86a 9.3311 6.08
69a 4.9714 90a 10.2999 1.22
71a 5.1511 90a 10.2999 4.06
74a 5.3853 91a 10.5954 3.96
75a 5.7646 94a 11.1183 2.64
75a 5.7646 96a 11.3012 3.5
76a 5.8369 93a 11.0740 23.48
76a 5.8369 94a 11.1183 1.95

164 singlet∆E (eV): 4.59Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 90a 10.2999 1.56
70a 5.1295 89a 10.2038 1.63
72a 5.2481 89a 10.2038 2.33
72a 5.2481 94a 11.1183 1.28
73a 5.2866 91a 10.5954 3.24
74a 5.3853 91a 10.5954 43.12
75a 5.7646 93a 11.0740 5.04
76a 5.8369 96a 11.3012 1.07
77a 6.3076 94a 11.1183 4.21
77a 6.3076 95a 11.1951 6.84

165 singlet∆E (eV): 4.59Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 84a 9.0629 15.06
67a 3.9433 85a 9.3129 1.01
68a 4.0787 86a 9.3311 2.29
71a 5.1511 90a 10.2999 9.57
72a 5.2481 90a 10.2999 3.13
74a 5.3853 91a 10.5954 14.39
77a 6.3076 93a 11.0740 1.4
77a 6.3076 94a 11.1183 2.12
77a 6.3076 95a 11.1951 3.25
77a 6.3076 96a 11.3012 5

166 singlet∆E (eV): 4.59Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 89a 10.2038 7.79
69a 4.9714 90a 10.2999 9.65
70a 5.1295 89a 10.2038 2.26
70a 5.1295 90a 10.2999 6.34
71a 5.1511 90a 10.2999 18.9
71a 5.1511 91a 10.5954 1.65
72a 5.2481 90a 10.2999 3.61
72a 5.2481 91a 10.5954 2.2
73a 5.2866 91a 10.5954 1.03
75a 5.7646 93a 11.0740 1.01

167 singlet∆E (eV): 4.60Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 84a 9.0629 10.23
68a 4.0787 86a 9.3311 2.38
69a 4.9714 89a 10.2038 1.03
70a 5.1295 90a 10.2999 1.24
75a 5.7646 93a 11.0740 13.65
75a 5.7646 94a 11.1183 1.16
76a 5.8369 96a 11.3012 1.72
77a 6.3076 95a 11.1951 1.05
77a 6.3076 98a 11.5756 1.67
79a 6.3837 97a 11.3946 15.12

168 singlet∆E (eV): 4.61Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 84a 9.0629 16.27
68a 4.0787 86a 9.3311 1.9
69a 4.9714 89a 10.2038 1.01
69a 4.9714 90a 10.2999 1.28
70a 5.1295 90a 10.2999 2.01
71a 5.1511 90a 10.2999 7.2
72a 5.2481 90a 10.2999 1.42
72a 5.2481 91a 10.5954 1.05
73a 5.2866 91a 10.5954 2.2
75a 5.7646 93a 11.0740 2.92

169 singlet∆E (eV): 4.62Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 84a 9.0629 23.16
74a 5.3853 91a 10.5954 5.82
75a 5.7646 93a 11.0740 23.86
75a 5.7646 96a 11.3012 4.47
76a 5.8369 93a 11.0740 11.68
76a 5.8369 96a 11.3012 1.45
78a 6.3422 97a 11.3946 1.01
79a 6.3837 96a 11.3012 1.85
79a 6.3837 97a 11.3946 1.03
79a 6.3837 98a 11.5756 6.62

170 singlet∆E (eV): 4.64Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 85a 9.3129 1.09
68a 4.0787 86a 9.3311 1.72
69a 4.9714 89a 10.2038 11.4
70a 5.1295 90a 10.2999 21.04
71a 5.1511 89a 10.2038 1.44
71a 5.1511 90a 10.2999 2.27
71a 5.1511 91a 10.5954 1.03
72a 5.2481 91a 10.5954 22.06
73a 5.2866 91a 10.5954 8.84
74a 5.3853 92a 10.7471 5.94

171 singlet∆E (eV): 4.65Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 84a 9.0629 12.24
67a 3.9433 85a 9.3129 8
68a 4.0787 85a 9.3129 2.51
68a 4.0787 86a 9.3311 15.52
70a 5.1295 90a 10.2999 1.06
75a 5.7646 94a 11.1183 1.9
76a 5.8369 91a 10.5954 1.06
76a 5.8369 93a 11.0740 3.82
76a 5.8369 94a 11.1183 2.57
76a 5.8369 95a 11.1951 2.31

172 singlet∆E (eV): 4.66Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 85a 9.3129 3.28
68a 4.0787 86a 9.3311 1.58
69a 4.9714 89a 10.2038 12.5
69a 4.9714 90a 10.2999 2.49
70a 5.1295 90a 10.2999 13.36
72a 5.2481 90a 10.2999 1.09
73a 5.2866 89a 10.2038 1.07
73a 5.2866 91a 10.5954 19.52
74a 5.3853 92a 10.7471 2.54
75a 5.7646 92a 10.7471 1.26

173 singlet∆E (eV): 4.67Osc. strength : 6.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 84a 9.0629 4.22
67a 3.9433 85a 9.3129 8.06
68a 4.0787 85a 9.3129 1.32
68a 4.0787 86a 9.3311 17.04
73a 5.2866 91a 10.5954 4.7
75a 5.7646 94a 11.1183 5.68
76a 5.8369 94a 11.1183 4.94
76a 5.8369 95a 11.1951 2.44
76a 5.8369 97a 11.3946 2.18
79a 6.3837 99a 11.7029 18.14

174 singlet∆E (eV): 4.68Osc. strength : 5.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 84a 9.0629 1.36
67a 3.9433 85a 9.3129 2.55
67a 3.9433 86a 9.3311 3.9
68a 4.0787 85a 9.3129 7.06
68a 4.0787 86a 9.3311 2.08
69a 4.9714 90a 10.2999 20.79
70a 5.1295 89a 10.2038 1.53
70a 5.1295 90a 10.2999 5.29
72a 5.2481 91a 10.5954 9.21
72a 5.2481 92a 10.7471 1.6

175 singlet∆E (eV): 4.69Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 85a 9.3129 1.39
67a 3.9433 86a 9.3311 8.72
68a 4.0787 85a 9.3129 27.8
69a 4.9714 90a 10.2999 3.41
70a 5.1295 90a 10.2999 1.9
72a 5.2481 91a 10.5954 1.39
73a 5.2866 91a 10.5954 3.43
77a 6.3076 97a 11.3946 1.17
77a 6.3076 98a 11.5756 1.12
78a 6.3422 97a 11.3946 1.04

176 singlet∆E (eV): 4.70Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 89a 10.2038 37.81
69a 4.9714 90a 10.2999 27.8
70a 5.1295 89a 10.2038 2.93
72a 5.2481 91a 10.5954 4.37
72a 5.2481 92a 10.7471 1.02
74a 5.3853 95a 11.1951 1.19
75a 5.7646 94a 11.1183 2.96
79a 6.3837 100a 11.7748 3.71
80a 6.6942 103a 12.1368 2.06

177 singlet∆E (eV): 4.72Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 85a 9.3129 2.43
67a 3.9433 86a 9.3311 1.21
68a 4.0787 85a 9.3129 2.5
68a 4.0787 86a 9.3311 3.02
69a 4.9714 89a 10.2038 5.36
69a 4.9714 90a 10.2999 3.34
70a 5.1295 90a 10.2999 1.94
72a 5.2481 91a 10.5954 6.71
73a 5.2866 91a 10.5954 6
75a 5.7646 93a 11.0740 7.6

178 singlet∆E (eV): 4.72Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 89a 10.2038 2.55
72a 5.2481 91a 10.5954 6.89
73a 5.2866 91a 10.5954 17.74
76a 5.8369 94a 11.1183 9.81
76a 5.8369 95a 11.1951 2.73
76a 5.8369 97a 11.3946 5.95
78a 6.3422 98a 11.5756 1.03
79a 6.3837 98a 11.5756 6.12
79a 6.3837 99a 11.7029 6.9
79a 6.3837 100a 11.7748 10.52

179 singlet∆E (eV): 4.74Osc. strength : 5.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 86a 9.3311 1.16
71a 5.1511 91a 10.5954 2.15
73a 5.2866 91a 10.5954 9.51
73a 5.2866 92a 10.7471 1.69
74a 5.3853 92a 10.7471 3.23
75a 5.7646 92a 10.7471 3.61
75a 5.7646 93a 11.0740 1.16
75a 5.7646 94a 11.1183 13.2
75a 5.7646 95a 11.1951 3.93
76a 5.8369 93a 11.0740 3.47

180 singlet∆E (eV): 4.76Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 90a 10.2999 1.32
72a 5.2481 91a 10.5954 1.28
72a 5.2481 92a 10.7471 1.09
74a 5.3853 92a 10.7471 15.27
74a 5.3853 95a 11.1951 1.15
75a 5.7646 94a 11.1183 1.06
75a 5.7646 95a 11.1951 1.36
76a 5.8369 94a 11.1183 5.32
76a 5.8369 95a 11.1951 6.58
76a 5.8369 97a 11.3946 2.22

181 singlet∆E (eV): 4.77Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 85a 9.3129 1.42
71a 5.1511 91a 10.5954 1.12
72a 5.2481 91a 10.5954 2.78
73a 5.2866 91a 10.5954 1.44
74a 5.3853 92a 10.7471 3.45
75a 5.7646 95a 11.1951 1.41
76a 5.8369 95a 11.1951 7.36
76a 5.8369 97a 11.3946 2.39
77a 6.3076 98a 11.5756 1.59
78a 6.3422 98a 11.5756 18.39

182 singlet∆E (eV): 4.78Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a 5.1295 91a 10.5954 1
71a 5.1511 91a 10.5954 9.65
73a 5.2866 91a 10.5954 2.75
74a 5.3853 92a 10.7471 10.97
74a 5.3853 94a 11.1183 1.03
75a 5.7646 94a 11.1183 19.96
75a 5.7646 95a 11.1951 1.49
75a 5.7646 97a 11.3946 1.22
76a 5.8369 92a 10.7471 1.75
76a 5.8369 93a 11.0740 3.24

183 singlet∆E (eV): 4.79Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 85a 9.3129 1.44
70a 5.1295 91a 10.5954 3.34
71a 5.1511 91a 10.5954 2.55
72a 5.2481 92a 10.7471 3.26
72a 5.2481 93a 11.0740 1.52
74a 5.3853 91a 10.5954 1.11
74a 5.3853 92a 10.7471 15.51
74a 5.3853 95a 11.1951 1.66
75a 5.7646 94a 11.1183 6.04
75a 5.7646 98a 11.5756 1.09

184 singlet∆E (eV): 4.80Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 86a 9.3311 1.01
68a 4.0787 87a 9.4643 5.33
70a 5.1295 91a 10.5954 1.65
71a 5.1511 91a 10.5954 1.18
74a 5.3853 92a 10.7471 1.2
75a 5.7646 93a 11.0740 2.53
75a 5.7646 94a 11.1183 1.62
75a 5.7646 95a 11.1951 3.42
76a 5.8369 92a 10.7471 1.43
76a 5.8369 93a 11.0740 3.65

185 singlet∆E (eV): 4.82Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 86a 9.3311 1.41
68a 4.0787 85a 9.3129 1.86
68a 4.0787 86a 9.3311 1.32
68a 4.0787 87a 9.4643 25.07
70a 5.1295 91a 10.5954 13.18
70a 5.1295 92a 10.7471 3.84
71a 5.1511 91a 10.5954 13.3
72a 5.2481 91a 10.5954 3.83
72a 5.2481 92a 10.7471 1.97
74a 5.3853 92a 10.7471 8.78

186 singlet∆E (eV): 4.82Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a 3.9433 86a 9.3311 1.47
68a 4.0787 85a 9.3129 1.19
68a 4.0787 87a 9.4643 28.57
70a 5.1295 91a 10.5954 3.37
70a 5.1295 92a 10.7471 1.66
71a 5.1511 91a 10.5954 5.84
72a 5.2481 92a 10.7471 3.21
73a 5.2866 92a 10.7471 1.05
74a 5.3853 92a 10.7471 2.1
75a 5.7646 94a 11.1183 2.05

187 singlet∆E (eV): 4.83Osc. strength : 8.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 87a 9.4643 17.2
71a 5.1511 91a 10.5954 1.08
72a 5.2481 91a 10.5954 2.98
73a 5.2866 92a 10.7471 1.14
75a 5.7646 95a 11.1951 3.84
76a 5.8369 93a 11.0740 1.14
77a 6.3076 94a 11.1183 1.06
77a 6.3076 98a 11.5756 23.01
77a 6.3076 99a 11.7029 21.75
77a 6.3076 100a 11.7748 1.71

188 singlet∆E (eV): 4.83Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a 4.0787 87a 9.4643 5.53
70a 5.1295 91a 10.5954 20.9
70a 5.1295 92a 10.7471 1.75
71a 5.1511 92a 10.7471 1.95
72a 5.2481 92a 10.7471 4.41
75a 5.7646 95a 11.1951 5.51
75a 5.7646 96a 11.3012 1.79
75a 5.7646 97a 11.3946 2.04
76a 5.8369 95a 11.1951 1.82
76a 5.8369 97a 11.3946 1.67

189 singlet∆E (eV): 4.84Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 91a 10.5954 2.16
70a 5.1295 91a 10.5954 17.92
71a 5.1511 91a 10.5954 19.38
73a 5.2866 92a 10.7471 5.71
74a 5.3853 92a 10.7471 2.23
74a 5.3853 93a 11.0740 5.58
75a 5.7646 93a 11.0740 1.31
76a 5.8369 94a 11.1183 2
76a 5.8369 95a 11.1951 2.64
78a 6.3422 97a 11.3946 1.38

190 singlet∆E (eV): 4.86Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 91a 10.5954 5.57
70a 5.1295 91a 10.5954 1.06
71a 5.1511 91a 10.5954 8.23
71a 5.1511 94a 11.1183 1.28
72a 5.2481 92a 10.7471 3.3
72a 5.2481 94a 11.1183 2.77
72a 5.2481 95a 11.1951 1.45
72a 5.2481 96a 11.3012 2.45
73a 5.2866 92a 10.7471 5.33
74a 5.3853 91a 10.5954 1.58

191 singlet∆E (eV): 4.87Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 91a 10.5954 1.62
70a 5.1295 91a 10.5954 1.15
71a 5.1511 91a 10.5954 6.06
73a 5.2866 92a 10.7471 3.04
74a 5.3853 93a 11.0740 3.47
75a 5.7646 94a 11.1183 3.8
75a 5.7646 95a 11.1951 24.64
75a 5.7646 97a 11.3946 2.53
76a 5.8369 95a 11.1951 2.21
79a 6.3837 100a 11.7748 1.76

192 singlet∆E (eV): 4.87Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 91a 10.5954 1.15
73a 5.2866 93a 11.0740 1.27
75a 5.7646 94a 11.1183 1.68
75a 5.7646 95a 11.1951 1.22
75a 5.7646 96a 11.3012 1.16
76a 5.8369 95a 11.1951 2.98
76a 5.8369 96a 11.3012 5.36
78a 6.3422 97a 11.3946 1.08
78a 6.3422 101a 11.8049 8.26
79a 6.3837 98a 11.5756 2.27

193 singlet∆E (eV): 4.89Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 91a 10.5954 1.05
72a 5.2481 91a 10.5954 2.48
73a 5.2866 92a 10.7471 31.11
73a 5.2866 93a 11.0740 2.6
74a 5.3853 91a 10.5954 1.53
74a 5.3853 94a 11.1183 1.82
74a 5.3853 96a 11.3012 1.36
75a 5.7646 93a 11.0740 2.69
75a 5.7646 96a 11.3012 5.65
76a 5.8369 95a 11.1951 1.09

194 singlet∆E (eV): 4.89Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 90a 10.2999 1.36
70a 5.1295 91a 10.5954 4.72
71a 5.1511 91a 10.5954 3.23
72a 5.2481 91a 10.5954 1.82
72a 5.2481 92a 10.7471 24.35
74a 5.3853 91a 10.5954 1.34
74a 5.3853 94a 11.1183 1.26
74a 5.3853 95a 11.1951 1.09
75a 5.7646 96a 11.3012 2.21
76a 5.8369 96a 11.3012 1.04

195 singlet∆E (eV): 4.90Osc. strength : 5.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a 5.2481 92a 10.7471 6.47
72a 5.2481 96a 11.3012 1.34
73a 5.2866 92a 10.7471 3.88
74a 5.3853 93a 11.0740 4.9
74a 5.3853 94a 11.1183 1.72
75a 5.7646 96a 11.3012 1.49
76a 5.8369 96a 11.3012 2.48
76a 5.8369 97a 11.3946 1.78
77a 6.3076 99a 11.7029 2.23
78a 6.3422 96a 11.3012 1.4

196 singlet∆E (eV): 4.90Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a 5.1511 91a 10.5954 2.91
72a 5.2481 92a 10.7471 1.23
73a 5.2866 92a 10.7471 3.06
74a 5.3853 93a 11.0740 2.45
75a 5.7646 93a 11.0740 1.21
75a 5.7646 95a 11.1951 1.28
75a 5.7646 96a 11.3012 7.03
76a 5.8369 93a 11.0740 3.88
76a 5.8369 96a 11.3012 24.3
76a 5.8369 97a 11.3946 2.24

197 singlet∆E (eV): 4.91Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a 5.2866 92a 10.7471 4.1
75a 5.7646 96a 11.3012 1.2
77a 6.3076 96a 11.3012 2.49
77a 6.3076 98a 11.5756 1.85
77a 6.3076 99a 11.7029 2.82
77a 6.3076 100a 11.7748 12.57
77a 6.3076 102a 11.9345 47.37
77a 6.3076 103a 12.1368 1.35
77a 6.3076 106a 12.4710 2.37
77a 6.3076 107a 12.5268 1.14

198 singlet∆E (eV): 4.91Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a 2.9367 81a 8.4225 1.01
69a 4.9714 90a 10.2999 1.17
69a 4.9714 91a 10.5954 1.26
70a 5.1295 91a 10.5954 1.89
72a 5.2481 91a 10.5954 2.13
72a 5.2481 92a 10.7471 19.19
73a 5.2866 92a 10.7471 9.56
74a 5.3853 94a 11.1183 2.69
74a 5.3853 96a 11.3012 1.32
75a 5.7646 94a 11.1183 1.1

199 singlet∆E (eV): 4.92Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a 2.9367 81a 8.4225 5.47
68a 4.0787 85a 9.3129 1.23
70a 5.1295 91a 10.5954 3.87
72a 5.2481 91a 10.5954 5.97
72a 5.2481 92a 10.7471 1.65
72a 5.2481 93a 11.0740 7.53
74a 5.3853 92a 10.7471 2.09
74a 5.3853 95a 11.1951 2.18
74a 5.3853 96a 11.3012 5.05
75a 5.7646 93a 11.0740 1.46

200 singlet∆E (eV): 4.93Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a 4.9714 91a 10.5954 3.73
72a 5.2481 92a 10.7471 1.5
72a 5.2481 93a 11.0740 1.39
75a 5.7646 93a 11.0740 1.37
75a 5.7646 95a 11.1951 5.93
75a 5.7646 96a 11.3012 4.31
76a 5.8369 96a 11.3012 8.41
77a 6.3076 100a 11.7748 2.03
77a 6.3076 102a 11.9345 3.99
78a 6.3422 97a 11.3946 5.28

Final results

Total Energy -1659.87597856 Eh
Final Single Point Energy -1659.87726852
Nuclear Repulsion 1733.47057902 Eh

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