GENERAL INFO

Title: /Principal_dataset/3h 3h-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328743
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H8Cl2N6O2S2
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 C22 1.778781
S2 C20 1.780883
Cl3 C11 1.765190
N4 C23 1.393929
N4 H27 1.009119
N4 H28 1.031401
N5 H30 1.009621
N5 C17 1.388658
N5 H29 1.033325
O6 C26 1.276693
O7 C16 1.269472
C8 H31 1.095365
C8 C15 1.524674
C8 C12 1.516857
C8 C25 1.527999
C9 H32 1.084195
C9 C11 1.381008
C9 C10 1.386121
C10 H33 1.087301
C10 C12 1.399712
C11 C13 1.378466
C12 C14 1.401173
C13 H34 1.082053
C13 C14 1.390905
C14 Cl35 1.731277
C15 C17 1.388646
C15 C16 1.439903
C16 N18 1.366049
C17 N19 1.341969
N18 C20 1.330914
N19 C20 1.346168
N21 C23 1.340115
N21 C22 1.344716
C22 N24 1.329808
C23 C25 1.395964
N24 C26 1.364362
C25 C26 1.435250

Total SCF energy

Value Units
Total Energy -2770.36753604 Eh
Nuclear Repulsion 3043.24565689 Eh
Electronic Energy -5813.61319293 Eh
One Electron Energy -9962.12825601 Eh
Two Electron Energy 4148.51506308 Eh
Potential Energy -5532.56140032 Eh
Kinetic Energy 2762.19386428 Eh
Virial Ratio 2.00295912

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.05991 -0.88301 2.17690
y 0.26539 -0.00788 0.25752
z -7.60660 17.49659 9.88999
μ [Debye] 25.74845

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -101.810574 0.00 0 0.0000
1 singlet -101.800288 .28 2258 4429.532 2.03E-03 2.36E-01 -1.35E-01 4.71E-01 5.44E-01
2 singlet -101.791727 .51 4136 2417.588 1.76E-04 -6.86E-02 2.02E-02 -9.44E-02 1.18E-01
3 singlet -101.787874 .62 4982 2007.208 4.69E-03 1.35E-01 -6.90E-02 5.35E-01 5.56E-01
4 singlet -101.785404 .68 5524 1810.204 1.70E-04 3.46E-02 -1.26E-02 -9.39E-02 1.00E-01
5 singlet -101.785171 .69 5575 1793.646 5.72E-04 -7.02E-02 -9.24E-02 1.42E-01 1.83E-01
6 singlet -101.776580 .93 7461 1340.336 8.20E-05 -4.62E-02 -3.71E-02 9.99E-03 6.01E-02
7 singlet -101.773317 1.01 8177 1222.956 1.48E-03 -1.62E-02 -1.15E-01 2.14E-01 2.44E-01
8 singlet -101.771094 1.07 8665 1154.108 6.48E-05 4.46E-02 1.36E-02 -1.67E-02 4.95E-02
9 singlet -101.769972 1.10 8911 1122.196 3.68E-04 -7.72E-02 5.14E-02 -7.05E-02 1.16E-01
10 singlet -101.769415 1.12 9033 1107.028 2.31E-04 9.10E-02 -1.08E-02 3.65E-03 9.18E-02
11 singlet -101.762728 1.30 10501 952.292 1.39E-03 -3.18E-02 -1.87E-02 -2.05E-01 2.09E-01
12 singlet -101.760862 1.35 10911 916.550 5.02E-05 3.07E-02 -2.11E-02 1.11E-02 3.89E-02
13 singlet -101.758024 1.43 11533 867.057 1.18E-03 -3.14E-02 3.09E-02 -1.78E-01 1.84E-01
14 singlet -101.756195 1.48 11935 837.895 2.51E-05 -1.67E-02 -2.00E-02 -3.59E-03 2.62E-02
15 singlet -101.754487 1.53 12310 812.383 6.28E-05 3.97E-02 -1.49E-04 -9.84E-03 4.09E-02
16 singlet -101.753065 1.56 12622 792.289 4.61E-04 -8.92E-02 -5.43E-02 -3.34E-02 1.09E-01
17 singlet -101.748575 1.69 13607 734.913 3.37E-05 2.11E-03 -2.15E-03 -2.84E-02 2.86E-02
18 singlet -101.747942 1.70 13746 727.487 5.64E-04 3.50E-02 1.41E-02 -1.09E-01 1.16E-01
19 singlet -101.745919 1.76 14190 704.725 7.77E-03 3.98E-01 -1.38E-01 5.13E-02 4.24E-01
20 singlet -101.745660 1.77 14247 701.915 2.86E-04 1.43E-02 1.64E-02 7.84E-02 8.14E-02
21 singlet -101.742405 1.85 14961 668.394 1.25E-02 4.89E-01 -9.04E-02 1.67E-01 5.25E-01
22 singlet -101.742208 1.86 15005 666.470 4.70E-05 -7.42E-03 -1.71E-02 2.61E-02 3.20E-02
23 singlet -101.741798 1.87 15095 662.496 8.23E-03 -1.92E-01 -8.00E-02 -3.69E-01 4.23E-01
24 singlet -101.739091 1.95 15689 637.409 8.75E-05 -6.94E-03 2.85E-02 3.12E-02 4.28E-02
25 singlet -101.738644 1.96 15787 633.448 1.04E-04 2.94E-02 -1.82E-02 -3.12E-02 4.65E-02
26 singlet -101.738333 1.97 15855 630.719 1.37E-02 2.06E-01 2.47E-02 4.91E-01 5.33E-01
27 singlet -101.738165 1.97 15892 629.258 2.89E-03 -1.14E-01 -3.03E-02 -2.14E-01 2.44E-01
28 singlet -101.736043 2.03 16358 611.340 7.26E-03 1.29E-01 3.58E-01 2.97E-02 3.82E-01
29 singlet -101.735649 2.04 16444 608.124 1.57E-02 -9.23E-02 -5.51E-01 -4.74E-02 5.61E-01
30 singlet -101.734017 2.08 16802 595.163 8.73E-03 -1.34E-01 -2.48E-01 -3.02E-01 4.13E-01
31 singlet -101.733940 2.09 16819 594.562 2.31E-03 1.23E-02 4.68E-02 2.07E-01 2.12E-01
32 singlet -101.733772 2.09 16856 593.260 1.02E-02 -1.24E-01 2.10E-01 -3.75E-01 4.48E-01
33 singlet -101.733361 2.10 16946 590.106 4.58E-04 -3.97E-02 -1.27E-02 -8.46E-02 9.43E-02
34 singlet -101.731821 2.14 17284 578.563 2.99E-04 3.80E-02 2.57E-02 5.99E-02 7.54E-02
35 singlet -101.731184 2.16 17424 573.924 1.13E-02 1.62E-01 -8.10E-02 -4.26E-01 4.63E-01
36 singlet -101.731152 2.16 17431 573.694 1.72E-03 -5.06E-02 1.05E-01 1.37E-01 1.80E-01
37 singlet -101.730653 2.17 17541 570.109 6.06E-03 6.27E-02 3.27E-01 -4.82E-02 3.37E-01
38 singlet -101.730159 2.19 17649 566.611 5.47E-03 8.11E-02 2.56E-01 1.72E-01 3.19E-01
39 singlet -101.729832 2.20 17721 564.312 6.45E-03 -1.20E-01 -1.59E-01 2.82E-01 3.46E-01
40 singlet -101.728729 2.23 17963 556.712 1.95E-02 2.13E-02 -5.63E-01 1.98E-01 5.97E-01
41 singlet -101.728171 2.24 18085 552.941 3.39E-02 5.89E-01 -6.26E-02 5.15E-01 7.86E-01
42 singlet -101.727828 2.25 18161 550.646 1.52E-02 2.73E-01 -1.79E-01 -4.10E-01 5.25E-01
43 singlet -101.727321 2.27 18272 547.295 1.40E-04 -4.17E-02 1.50E-02 -2.38E-02 5.02E-02
44 singlet -101.727209 2.27 18296 546.559 6.04E-03 -2.42E-01 8.61E-02 -2.06E-01 3.29E-01
45 singlet -101.726895 2.28 18365 544.508 4.55E-03 2.08E-01 1.65E-01 1.04E-01 2.85E-01
46 singlet -101.725980 2.30 18566 538.619 3.73E-03 -1.07E-01 -2.15E-01 -9.03E-02 2.57E-01
47 singlet -101.724063 2.35 18987 526.685 1.34E-04 1.24E-02 4.54E-02 1.07E-02 4.83E-02
48 singlet -101.723621 2.37 19084 524.005 1.33E-03 4.37E-02 -4.49E-02 -1.38E-01 1.51E-01
49 singlet -101.722903 2.39 19242 519.713 2.30E-03 -1.40E-01 -1.13E-01 -8.18E-02 1.98E-01
50 singlet -101.722846 2.39 19254 519.376 4.38E-03 -2.57E-01 8.29E-02 4.26E-02 2.73E-01
51 singlet -101.720724 2.44 19720 507.108 1.00E-02 2.69E-01 7.32E-03 3.07E-01 4.09E-01
52 singlet -101.719096 2.49 20077 498.085 9.07E-04 6.36E-03 -6.78E-02 1.01E-01 1.21E-01
53 singlet -101.718702 2.50 20164 495.949 5.77E-04 1.43E-02 6.48E-02 7.08E-02 9.71E-02
54 singlet -101.718423 2.51 20225 494.450 3.44E-04 -8.04E-03 5.48E-02 -5.03E-02 7.48E-02
55 singlet -101.717393 2.54 20451 488.982 3.14E-04 -5.42E-03 -4.56E-02 -5.42E-02 7.11E-02
56 singlet -101.716603 2.56 20624 484.870 6.29E-05 4.91E-03 2.92E-02 1.12E-02 3.17E-02
57 singlet -101.715712 2.58 20820 480.317 1.16E-03 -1.66E-02 -3.89E-02 -1.29E-01 1.35E-01
58 singlet -101.714832 2.61 21013 475.903 3.60E-03 1.68E-01 -2.06E-02 -1.66E-01 2.37E-01
59 singlet -101.714060 2.63 21182 472.098 1.62E-03 1.15E-01 -3.49E-02 -1.04E-01 1.59E-01
60 singlet -101.712179 2.68 21595 463.071 3.48E-03 5.13E-02 2.70E-03 2.24E-01 2.30E-01
61 singlet -101.712096 2.68 21613 462.681 9.65E-05 2.50E-02 -2.89E-02 -2.22E-03 3.83E-02
62 singlet -101.711777 2.69 21683 461.185 3.40E-03 7.43E-02 -1.58E-01 -1.45E-01 2.27E-01
63 singlet -101.710849 2.71 21887 456.897 1.19E-04 -3.94E-02 -7.83E-03 -1.33E-02 4.24E-02
64 singlet -101.710761 2.72 21906 456.491 1.75E-04 4.46E-02 1.41E-03 2.52E-02 5.13E-02
65 singlet -101.709998 2.74 22074 453.031 1.10E-03 9.47E-02 -1.33E-02 8.57E-02 1.28E-01
66 singlet -101.709206 2.76 22248 449.492 1.99E-03 -4.00E-05 -6.91E-02 -1.57E-01 1.71E-01
67 singlet -101.709127 2.76 22265 449.138 1.28E-03 -2.08E-03 3.05E-02 1.34E-01 1.37E-01
68 singlet -101.708411 2.78 22422 445.994 3.61E-05 -1.14E-02 1.75E-02 -9.57E-03 2.30E-02
69 singlet -101.708103 2.79 22490 444.651 3.80E-05 -9.05E-03 -1.60E-02 -1.47E-02 2.36E-02
70 singlet -101.707794 2.80 22558 443.315 5.41E-03 2.37E-01 -8.30E-03 1.51E-01 2.81E-01
71 singlet -101.706188 2.84 22910 436.494 3.92E-03 7.94E-02 -4.75E-02 2.18E-01 2.37E-01
72 singlet -101.705593 2.86 23041 434.021 6.81E-03 1.39E-01 -2.61E-02 2.78E-01 3.12E-01
73 singlet -101.705327 2.86 23099 432.924 2.78E-04 4.16E-02 -4.63E-02 9.14E-03 6.30E-02
74 singlet -101.705296 2.86 23106 432.795 1.59E-03 -1.81E-02 4.27E-02 1.43E-01 1.50E-01
75 singlet -101.705267 2.87 23112 432.677 3.48E-03 -1.96E-01 8.95E-02 -5.56E-02 2.22E-01
76 singlet -101.704832 2.88 23208 430.898 2.24E-04 2.98E-02 -3.21E-02 -3.54E-02 5.63E-02
77 singlet -101.704075 2.90 23374 427.834 2.65E-03 -1.60E-01 3.65E-02 -1.00E-01 1.93E-01
78 singlet -101.703520 2.91 23496 425.616 2.86E-04 -5.10E-02 3.55E-02 -1.21E-02 6.33E-02
79 singlet -101.703225 2.92 23560 424.446 1.38E-03 -6.80E-02 3.42E-02 1.16E-01 1.39E-01
80 singlet -101.702540 2.94 23711 421.753 8.16E-04 -2.05E-02 6.32E-02 8.31E-02 1.06E-01
81 singlet -101.702070 2.95 23814 419.928 4.77E-04 4.57E-02 -4.74E-02 4.75E-02 8.12E-02
82 singlet -101.700523 2.99 24153 414.027 3.18E-03 9.77E-02 1.15E-01 1.42E-01 2.08E-01
83 singlet -101.699512 3.02 24375 410.258 2.37E-05 1.40E-02 -8.13E-03 7.55E-03 1.78E-02
84 singlet -101.699136 3.03 24458 408.870 8.59E-03 -1.02E-01 -2.50E-01 2.05E-01 3.40E-01
85 singlet -101.698680 3.04 24558 407.206 2.54E-03 1.03E-02 -4.88E-02 1.77E-01 1.84E-01
86 singlet -101.698340 3.05 24633 405.971 1.30E-03 2.38E-03 6.69E-02 -1.13E-01 1.31E-01
87 singlet -101.696931 3.09 24942 400.939 1.01E-02 -5.44E-02 -3.53E-01 -7.96E-02 3.66E-01
88 singlet -101.696880 3.09 24953 400.758 7.44E-03 1.06E-01 2.94E-01 1.20E-02 3.13E-01
89 singlet -101.696189 3.11 25104 398.339 2.90E-04 -2.69E-02 -9.45E-03 5.47E-02 6.17E-02
90 singlet -101.695404 3.13 25277 395.624 3.53E-03 -3.86E-02 -2.07E-01 -3.68E-02 2.14E-01
91 singlet -101.694954 3.15 25376 394.084 3.81E-03 -5.39E-02 8.87E-02 -1.96E-01 2.22E-01
92 singlet -101.694861 3.15 25396 393.766 9.65E-03 2.20E-01 -1.42E-01 2.36E-01 3.53E-01
93 singlet -101.694408 3.16 25495 392.232 6.33E-03 -8.93E-02 -9.76E-03 2.71E-01 2.85E-01
94 singlet -101.693426 3.19 25711 388.943 3.81E-03 -2.59E-02 -7.31E-02 2.06E-01 2.20E-01
95 singlet -101.692836 3.20 25840 386.994 4.43E-03 -1.31E-01 1.11E-01 1.64E-01 2.37E-01
96 singlet -101.692481 3.21 25918 385.831 2.18E-03 -8.33E-02 4.84E-02 1.36E-01 1.66E-01
97 singlet -101.692004 3.23 26023 384.280 3.38E-03 -3.95E-02 -1.74E-01 1.04E-01 2.06E-01
98 singlet -101.691914 3.23 26043 383.986 2.00E-02 -3.93E-01 -2.28E-01 -2.17E-01 5.04E-01
99 singlet -101.691717 3.23 26086 383.350 3.90E-03 -1.82E-01 -6.00E-02 -1.11E-01 2.21E-01
100 singlet -101.691505 3.24 26133 382.667 5.75E-04 -3.95E-02 -2.47E-02 7.12E-02 8.51E-02
101 singlet -101.691110 3.25 26219 381.403 9.57E-04 -7.04E-03 -1.06E-01 2.56E-02 1.09E-01
102 singlet -101.690920 3.26 26261 380.799 4.05E-03 1.98E-01 5.79E-02 8.91E-02 2.25E-01
103 singlet -101.690389 3.27 26377 379.115 3.36E-04 -7.62E-03 1.37E-02 6.28E-02 6.48E-02
104 singlet -101.689804 3.29 26506 377.279 1.44E-03 -1.12E-01 -7.17E-02 -1.51E-02 1.34E-01
105 singlet -101.689757 3.29 26516 377.132 3.37E-03 -1.00E-01 -1.78E-01 1.97E-03 2.04E-01
106 singlet -101.689482 3.30 26577 376.275 2.31E-03 -1.23E-01 8.27E-02 8.06E-02 1.69E-01
107 singlet -101.689195 3.30 26640 375.384 6.28E-04 -4.88E-02 2.76E-02 6.78E-02 8.80E-02
108 singlet -101.689070 3.31 26667 374.998 2.75E-03 1.28E-01 -7.63E-02 -1.07E-01 1.84E-01
109 singlet -101.688261 3.33 26845 372.519 1.88E-03 -2.70E-04 -3.32E-02 1.48E-01 1.51E-01
110 singlet -101.688116 3.33 26876 372.078 3.48E-03 -1.73E-01 -9.53E-02 5.80E-02 2.06E-01
111 singlet -101.687990 3.34 26904 371.695 2.34E-03 -7.77E-02 1.45E-01 -3.96E-02 1.69E-01
112 singlet -101.687284 3.35 27059 369.568 4.66E-03 4.17E-03 1.88E-01 1.46E-01 2.38E-01
113 singlet -101.686920 3.36 27139 368.478 1.59E-03 8.04E-02 1.09E-01 3.01E-02 1.39E-01
114 singlet -101.686817 3.37 27162 368.171 1.28E-02 -1.21E-01 2.62E-03 -3.76E-01 3.95E-01
115 singlet -101.685762 3.40 27393 365.060 7.24E-05 2.90E-02 2.84E-03 4.53E-03 2.94E-02
116 singlet -101.685407 3.41 27471 364.026 6.54E-03 2.38E-01 -8.03E-02 1.23E-01 2.80E-01
117 singlet -101.683967 3.45 27787 359.883 6.11E-04 -2.82E-02 -6.87E-03 -8.00E-02 8.51E-02
118 singlet -101.683815 3.45 27820 359.454 8.14E-04 -7.87E-02 5.52E-02 -1.96E-02 9.81E-02
119 singlet -101.683638 3.45 27859 358.953 3.24E-03 6.66E-02 6.61E-02 1.71E-01 1.95E-01
120 singlet -101.683479 3.46 27894 358.503 9.42E-03 1.99E-01 -3.24E-02 2.65E-01 3.33E-01
121 singlet -101.683017 3.47 27995 357.206 2.27E-03 -1.76E-02 1.62E-01 -8.55E-03 1.63E-01
122 singlet -101.682613 3.48 28084 356.076 8.04E-03 -2.89E-01 -9.74E-02 -3.03E-02 3.07E-01
123 singlet -101.682306 3.49 28152 355.224 1.29E-03 -1.10E-01 -5.46E-02 -1.46E-03 1.22E-01
124 singlet -101.681987 3.50 28221 354.344 8.34E-04 -3.78E-02 -5.09E-02 7.55E-02 9.86E-02
125 singlet -101.681718 3.51 28281 353.603 3.11E-04 4.43E-02 -2.45E-02 -3.26E-02 6.02E-02
126 singlet -101.681647 3.51 28296 353.408 2.46E-03 4.17E-02 1.63E-01 -5.96E-03 1.69E-01
127 singlet -101.681480 3.51 28333 352.952 1.48E-03 -4.14E-02 1.11E-01 -5.45E-02 1.31E-01
128 singlet -101.681324 3.52 28367 352.526 2.46E-03 7.63E-02 -3.83E-02 -1.46E-01 1.69E-01
129 singlet -101.680663 3.54 28512 350.731 8.29E-03 -2.16E-01 9.58E-02 -1.98E-01 3.09E-01
130 singlet -101.680012 3.55 28655 348.983 6.95E-04 5.18E-02 -8.76E-03 -7.22E-02 8.93E-02
131 singlet -101.679898 3.56 28680 348.679 2.78E-03 -6.41E-02 2.94E-02 -1.64E-01 1.78E-01
132 singlet -101.679078 3.58 28860 346.504 1.44E-03 6.64E-02 -8.11E-02 7.41E-02 1.28E-01
133 singlet -101.678645 3.59 28955 345.367 3.89E-03 -4.43E-02 2.60E-02 2.03E-01 2.10E-01
134 singlet -101.678162 3.60 29061 344.108 2.89E-03 -1.54E-01 9.37E-02 1.43E-02 1.81E-01
135 singlet -101.677992 3.61 29098 343.667 1.45E-03 -1.91E-02 -3.21E-02 -1.22E-01 1.28E-01
136 singlet -101.677931 3.61 29112 343.508 3.99E-03 -1.22E-01 4.64E-02 -1.66E-01 2.12E-01
137 singlet -101.677915 3.61 29115 343.466 3.27E-03 -1.24E-01 5.72E-02 -1.35E-01 1.92E-01
138 singlet -101.677502 3.62 29206 342.400 3.22E-03 1.16E-02 1.70E-01 -8.48E-02 1.90E-01
139 singlet -101.677363 3.62 29236 342.042 5.24E-03 2.05E-01 -7.47E-02 -1.04E-01 2.42E-01
140 singlet -101.677178 3.63 29277 341.569 2.18E-03 1.35E-01 7.43E-02 2.87E-02 1.56E-01
141 singlet -101.676951 3.64 29327 340.989 3.28E-03 1.36E-01 1.28E-01 -4.22E-02 1.91E-01
142 singlet -101.676498 3.65 29426 339.836 8.33E-03 2.37E-01 -9.01E-02 -1.69E-01 3.05E-01
143 singlet -101.676192 3.66 29493 339.062 1.65E-03 2.68E-02 -1.31E-01 -2.39E-02 1.36E-01
144 singlet -101.675934 3.66 29550 338.413 4.09E-03 -1.74E-01 9.50E-02 7.80E-02 2.13E-01
145 singlet -101.675688 3.67 29604 337.796 9.45E-03 3.09E-01 -6.28E-02 -7.26E-02 3.24E-01
146 singlet -101.675410 3.68 29665 337.100 2.72E-03 -1.51E-01 -4.39E-02 -7.25E-02 1.73E-01
147 singlet -101.674796 3.69 29800 335.575 9.11E-05 2.65E-02 4.98E-03 -1.66E-02 3.17E-02
148 singlet -101.674382 3.71 29891 334.556 1.09E-02 3.56E-02 7.85E-02 -3.35E-01 3.46E-01
149 singlet -101.674246 3.71 29920 334.224 7.11E-03 -9.26E-02 1.19E-01 -2.35E-01 2.79E-01
150 singlet -101.674118 3.71 29949 333.909 1.78E-02 5.59E-04 1.45E-01 4.17E-01 4.42E-01
151 singlet -101.673783 3.72 30022 333.092 3.29E-03 3.46E-02 -1.82E-01 -3.79E-02 1.90E-01
152 singlet -101.673600 3.73 30062 332.647 1.75E-03 2.80E-02 -1.06E-01 8.40E-02 1.38E-01
153 singlet -101.673247 3.74 30140 331.791 3.99E-03 8.81E-03 1.81E-01 -1.03E-01 2.08E-01
154 singlet -101.672833 3.75 30231 330.793 3.47E-04 -4.23E-02 -3.88E-02 -2.19E-02 6.15E-02
155 singlet -101.672191 3.77 30372 329.259 2.19E-02 -1.96E-01 5.96E-02 4.42E-01 4.87E-01
156 singlet -101.671702 3.78 30479 328.100 5.17E-03 -1.89E-01 -1.37E-01 3.32E-02 2.36E-01
157 singlet -101.671447 3.79 30535 327.498 1.06E-03 -7.66E-02 6.81E-02 3.18E-02 1.07E-01
158 singlet -101.670982 3.80 30637 326.409 1.62E-03 2.47E-02 -1.13E-01 6.29E-02 1.32E-01
159 singlet -101.670955 3.80 30643 326.344 1.48E-03 4.85E-03 7.39E-02 1.02E-01 1.26E-01
160 singlet -101.670738 3.81 30690 325.838 3.75E-03 9.55E-02 -1.33E-01 1.14E-01 2.00E-01
161 singlet -101.670625 3.81 30715 325.575 5.26E-03 -1.60E-02 1.48E-02 2.36E-01 2.37E-01
162 singlet -101.670579 3.81 30725 325.467 1.27E-02 -1.92E-01 -4.41E-02 -3.12E-01 3.69E-01
163 singlet -101.670275 3.82 30792 324.763 1.93E-03 8.65E-02 -6.01E-02 9.76E-02 1.43E-01
164 singlet -101.669798 3.83 30897 323.663 2.72E-03 -9.74E-02 -6.62E-02 1.23E-01 1.70E-01
165 singlet -101.669245 3.85 31018 322.397 1.03E-02 -2.03E-01 -2.24E-02 2.60E-01 3.31E-01
166 singlet -101.669134 3.85 31042 322.143 1.86E-03 1.14E-01 5.81E-02 5.66E-02 1.40E-01
167 singlet -101.668807 3.86 31114 321.399 1.51E-02 -3.78E-01 -8.65E-03 1.31E-01 4.01E-01
168 singlet -101.668639 3.86 31151 321.021 3.83E-03 -7.12E-02 -1.25E-01 -1.39E-01 2.01E-01
169 singlet -101.668521 3.87 31177 320.752 1.98E-02 4.27E-01 -1.57E-01 -4.33E-02 4.57E-01
170 singlet -101.667621 3.89 31375 318.733 9.34E-04 -9.49E-02 -1.61E-02 -2.29E-02 9.90E-02
171 singlet -101.667478 3.89 31406 318.416 5.78E-03 2.45E-01 9.16E-03 -1.18E-02 2.46E-01
172 singlet -101.667266 3.90 31452 317.943 4.23E-03 1.32E-01 -1.13E-01 -1.18E-01 2.10E-01
173 singlet -101.667165 3.90 31475 317.720 6.49E-03 1.83E-01 -4.33E-02 1.80E-01 2.60E-01
174 singlet -101.666953 3.91 31521 317.251 6.31E-04 -1.76E-02 4.73E-02 6.35E-02 8.11E-02
175 singlet -101.666639 3.92 31590 316.559 3.95E-02 5.38E-01 -2.80E-01 -2.10E-01 6.42E-01
176 singlet -101.666217 3.93 31683 315.634 8.87E-03 1.31E-02 -1.43E-01 -2.67E-01 3.03E-01
177 singlet -101.666173 3.93 31692 315.538 9.02E-03 -2.94E-01 -8.05E-02 2.73E-02 3.06E-01
178 singlet -101.666025 3.93 31725 315.214 3.77E-03 -1.78E-01 2.92E-02 7.94E-02 1.97E-01
179 singlet -101.665681 3.94 31800 314.465 1.92E-02 -4.28E-01 1.15E-01 4.91E-02 4.45E-01
180 singlet -101.665090 3.96 31930 313.189 1.74E-03 1.00E-02 -1.62E-02 1.32E-01 1.34E-01
181 singlet -101.664741 3.97 32006 312.440 7.35E-04 -1.94E-03 -2.24E-02 -8.40E-02 8.70E-02
182 singlet -101.664421 3.98 32077 311.755 2.75E-03 -8.04E-02 -1.14E-01 9.28E-02 1.68E-01
183 singlet -101.664312 3.98 32101 311.523 5.02E-03 2.07E-01 -7.44E-02 5.49E-02 2.27E-01
184 singlet -101.663839 3.99 32204 310.519 1.32E-01 -1.10 2.95E-01 1.91E-01 1.16
185 singlet -101.663085 4.01 32370 308.931 1.07E-02 -2.87E-01 5.37E-02 -1.52E-01 3.30E-01
186 singlet -101.662781 4.02 32437 308.295 1.71E-02 9.64E-02 -2.91E-01 -2.81E-01 4.17E-01
187 singlet -101.662403 4.03 32520 307.508 6.85E-02 7.65E-01 -2.20E-01 -2.45E-01 8.33E-01
188 singlet -101.662220 4.04 32560 307.131 2.37E-02 -4.32E-01 1.68E-01 1.55E-01 4.89E-01
189 singlet -101.662138 4.04 32578 306.959 2.45E-02 4.11E-01 -1.10E-01 -2.58E-01 4.98E-01
190 singlet -101.661953 4.04 32619 306.577 3.21E-02 4.77E-01 -2.74E-01 -1.45E-01 5.69E-01
191 singlet -101.661751 4.05 32663 306.162 5.83E-03 -4.00E-02 -1.44E-01 1.90E-01 2.42E-01
192 singlet -101.661535 4.06 32710 305.718 1.50E-03 -7.57E-02 8.36E-02 -4.94E-02 1.23E-01
193 singlet -101.661160 4.07 32793 304.950 3.58E-03 -5.06E-02 7.91E-02 1.64E-01 1.89E-01
194 singlet -101.660973 4.07 32833 304.570 6.96E-03 2.50E-01 -4.98E-03 8.30E-02 2.64E-01
195 singlet -101.660827 4.07 32866 304.273 2.21E-02 4.41E-01 -1.12E-01 -1.20E-01 4.71E-01
196 singlet -101.660425 4.09 32954 303.458 3.42E-02 -4.59E-01 3.44E-01 -1.10E-01 5.84E-01
197 singlet -101.660245 4.09 32993 303.094 1.30E-02 -3.47E-01 6.21E-02 -7.58E-02 3.61E-01
198 singlet -101.660037 4.10 33039 302.676 5.69E-04 3.00E-02 -5.83E-02 -3.69E-02 7.53E-02
199 singlet -101.659678 4.11 33118 301.957 4.79E-03 1.05E-01 -8.35E-02 -1.72E-01 2.18E-01
200 singlet -101.659117 4.12 33241 300.837 1.94E-02 -3.60E-01 1.59E-01 -1.92E-01 4.38E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.28Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a 6.1994 113a 6.8741 98.96

2 singlet∆E (eV): 0.51Osc. strength : 1.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a 6.0120 113a 6.8741 99.2

3 singlet∆E (eV): 0.62Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 113a 6.8741 84.61
112a 6.1994 114a 7.2844 13.82

4 singlet∆E (eV): 0.68Osc. strength : 1.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 113a 6.8741 98.51

5 singlet∆E (eV): 0.69Osc. strength : 5.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 113a 6.8741 14.26
112a 6.1994 114a 7.2844 84.97

6 singlet∆E (eV): 0.93Osc. strength : 8.20E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a 6.0120 114a 7.2844 98.88

7 singlet∆E (eV): 1.01Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 114a 7.2844 92.31
112a 6.1994 115a 7.7061 5.28

8 singlet∆E (eV): 1.07Osc. strength : 6.48E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 114a 7.2844 97.56

9 singlet∆E (eV): 1.10Osc. strength : 3.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 113a 6.8741 7.99
110a 5.8871 114a 7.2844 3.88
112a 6.1994 115a 7.7061 87.29

10 singlet∆E (eV): 1.12Osc. strength : 2.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 113a 6.8741 89.74
110a 5.8871 114a 7.2844 2.23
112a 6.1994 115a 7.7061 6.62

11 singlet∆E (eV): 1.30Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 113a 6.8741 98.47

12 singlet∆E (eV): 1.35Osc. strength : 5.02E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a 6.0120 115a 7.7061 99.42

13 singlet∆E (eV): 1.43Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 115a 7.7061 97.15

14 singlet∆E (eV): 1.48Osc. strength : 2.51E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 115a 7.7061 97.73
110a 5.8871 115a 7.7061 1.01

15 singlet∆E (eV): 1.53Osc. strength : 6.28E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 114a 7.2844 97.29

16 singlet∆E (eV): 1.56Osc. strength : 4.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a 4.9220 113a 6.8741 98.17

17 singlet∆E (eV): 1.69Osc. strength : 3.37E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 113a 6.8741 4.99
105a 4.7742 113a 6.8741 20.66
106a 4.9220 113a 6.8741 1.09
107a 5.1781 114a 7.2844 71.34

18 singlet∆E (eV): 1.70Osc. strength : 5.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 113a 6.8741 7.9
105a 4.7742 113a 6.8741 65.7
107a 5.1781 114a 7.2844 25.41

19 singlet∆E (eV): 1.76Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 116a 8.4986 1.55
112a 6.1994 116a 8.4986 82.56
112a 6.1994 117a 8.6081 5.56
112a 6.1994 118a 8.6951 5.71
112a 6.1994 119a 8.7737 1.45

20 singlet∆E (eV): 1.77Osc. strength : 2.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 113a 6.8741 1.79
104a 4.7159 113a 6.8741 83.48
105a 4.7742 113a 6.8741 12.68

21 singlet∆E (eV): 1.85Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 116a 8.4986 4.63
110a 5.8871 117a 8.6081 1.18
112a 6.1994 116a 8.4986 9.25
112a 6.1994 117a 8.6081 65.5
112a 6.1994 118a 8.6951 13.21
112a 6.1994 119a 8.7737 3.34

22 singlet∆E (eV): 1.86Osc. strength : 4.70E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 113a 6.8741 95.64
104a 4.7159 113a 6.8741 1.95

23 singlet∆E (eV): 1.87Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a 6.1994 116a 8.4986 1.52
112a 6.1994 117a 8.6081 21.92
112a 6.1994 118a 8.6951 65.59
112a 6.1994 119a 8.7737 6.25

24 singlet∆E (eV): 1.95Osc. strength : 8.75E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 115a 7.7061 95.88
112a 6.1994 119a 8.7737 1.22

25 singlet∆E (eV): 1.96Osc. strength : 1.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 113a 6.8741 97.05

26 singlet∆E (eV): 1.97Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a 4.9220 114a 7.2844 6.37
108a 5.3744 115a 7.7061 2
110a 5.8871 117a 8.6081 1.64
112a 6.1994 118a 8.6951 9.11
112a 6.1994 119a 8.7737 70.74
112a 6.1994 120a 8.9556 2.55
112a 6.1994 122a 9.1712 1.48

27 singlet∆E (eV): 1.97Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a 4.9220 114a 7.2844 90.16
112a 6.1994 119a 8.7737 5.36

28 singlet∆E (eV): 2.03Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 116a 8.4986 1.27
111a 6.0120 116a 8.4986 33.02
111a 6.0120 117a 8.6081 26.09
111a 6.0120 118a 8.6951 8.45
111a 6.0120 119a 8.7737 13.26
111a 6.0120 120a 8.9556 2.25
111a 6.0120 122a 9.1712 13.5

29 singlet∆E (eV): 2.04Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 116a 8.4986 66.1
109a 5.8665 117a 8.6081 12.54
109a 5.8665 121a 9.0549 12.1
110a 5.8871 116a 8.4986 3.06
111a 6.0120 117a 8.6081 1.02

30 singlet∆E (eV): 2.08Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 116a 8.4986 29.68
110a 5.8871 117a 8.6081 1.09
110a 5.8871 121a 9.0549 1.3
111a 6.0120 116a 8.4986 33.44
111a 6.0120 118a 8.6951 10.37
111a 6.0120 119a 8.7737 3.04
111a 6.0120 120a 8.9556 1.98
111a 6.0120 122a 9.1712 8.49
112a 6.1994 116a 8.4986 2.14
112a 6.1994 120a 8.9556 1.67

31 singlet∆E (eV): 2.09Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 113a 6.8741 1.3
104a 4.7159 114a 7.2844 3.65
105a 4.7742 114a 7.2844 14.22
106a 4.9220 114a 7.2844 1.13
107a 5.1781 115a 7.7061 76.98

32 singlet∆E (eV): 2.09Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 116a 8.4986 3.16
110a 5.8871 116a 8.4986 43.88
110a 5.8871 117a 8.6081 1.14
110a 5.8871 121a 9.0549 1.39
111a 6.0120 116a 8.4986 22.33
111a 6.0120 118a 8.6951 8.49
111a 6.0120 119a 8.7737 1.8
111a 6.0120 120a 8.9556 1.53
111a 6.0120 122a 9.1712 5.44
112a 6.1994 116a 8.4986 2.06

33 singlet∆E (eV): 2.10Osc. strength : 4.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 113a 6.8741 7.58
104a 4.7159 114a 7.2844 8.1
105a 4.7742 114a 7.2844 63.04
107a 5.1781 115a 7.7061 19.1

34 singlet∆E (eV): 2.14Osc. strength : 2.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 113a 6.8741 69.71
104a 4.7159 114a 7.2844 9.83
105a 4.7742 114a 7.2844 17

35 singlet∆E (eV): 2.16Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 113a 6.8741 2.83
104a 4.7159 114a 7.2844 14.87
108a 5.3744 122a 9.1712 1.23
110a 5.8871 116a 8.4986 3.38
110a 5.8871 117a 8.6081 2.64
110a 5.8871 122a 9.1712 6.25
111a 6.0120 117a 8.6081 3.66
111a 6.0120 118a 8.6951 1.25
111a 6.0120 122a 9.1712 1.82
112a 6.1994 119a 8.7737 4.5

36 singlet∆E (eV): 2.16Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 113a 6.8741 16.16
104a 4.7159 114a 7.2844 60.55
105a 4.7742 114a 7.2844 3.29
110a 5.8871 122a 9.1712 1.41
112a 6.1994 119a 8.7737 1.04
112a 6.1994 120a 8.9556 3.24
112a 6.1994 122a 9.1712 7.33

37 singlet∆E (eV): 2.17Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 116a 8.4986 1.96
110a 5.8871 117a 8.6081 5.23
110a 5.8871 121a 9.0549 1.31
111a 6.0120 116a 8.4986 6.48
111a 6.0120 117a 8.6081 59.17
111a 6.0120 118a 8.6951 3.67
111a 6.0120 119a 8.7737 2.56
111a 6.0120 120a 8.9556 1.28
111a 6.0120 122a 9.1712 11.54
112a 6.1994 121a 9.0549 1.87

38 singlet∆E (eV): 2.19Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 116a 8.4986 3.15
110a 5.8871 117a 8.6081 20.03
110a 5.8871 118a 8.6951 3.45
110a 5.8871 121a 9.0549 7.24
111a 6.0120 116a 8.4986 2.08
111a 6.0120 117a 8.6081 5.35
111a 6.0120 118a 8.6951 33.79
111a 6.0120 122a 9.1712 6.76
112a 6.1994 121a 9.0549 8.23
112a 6.1994 122a 9.1712 3.57

39 singlet∆E (eV): 2.20Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 116a 8.4986 2.09
110a 5.8871 117a 8.6081 10.8
110a 5.8871 118a 8.6951 2.03
110a 5.8871 121a 9.0549 6.77
110a 5.8871 122a 9.1712 1.03
111a 6.0120 118a 8.6951 29.02
111a 6.0120 119a 8.7737 1.15
111a 6.0120 120a 8.9556 2.62
111a 6.0120 122a 9.1712 20.08
112a 6.1994 120a 8.9556 3.13

40 singlet∆E (eV): 2.23Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 116a 8.4986 18.24
109a 5.8665 117a 8.6081 4.52
109a 5.8665 121a 9.0549 51.05
109a 5.8665 123a 9.1930 4.1
110a 5.8871 117a 8.6081 6.82
110a 5.8871 118a 8.6951 1.24
110a 5.8871 121a 9.0549 5.45
112a 6.1994 121a 9.0549 1.59

41 singlet∆E (eV): 2.24Osc. strength : 3.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 116a 8.4986 3.13
109a 5.8665 121a 9.0549 9.87
110a 5.8871 117a 8.6081 40.28
110a 5.8871 119a 8.7737 2.47
110a 5.8871 121a 9.0549 14.37
112a 6.1994 120a 8.9556 1.59
112a 6.1994 121a 9.0549 20.07

42 singlet∆E (eV): 2.25Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 118a 8.6951 1.1
110a 5.8871 116a 8.4986 1.06
110a 5.8871 117a 8.6081 2.03
110a 5.8871 118a 8.6951 66.5
110a 5.8871 119a 8.7737 18.13
110a 5.8871 121a 9.0549 1.35
112a 6.1994 121a 9.0549 2.26

43 singlet∆E (eV): 2.27Osc. strength : 1.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 114a 7.2844 91.2
104a 4.7159 114a 7.2844 1.07
112a 6.1994 120a 8.9556 3.52
112a 6.1994 122a 9.1712 1.34

44 singlet∆E (eV): 2.27Osc. strength : 6.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 114a 7.2844 5.43
110a 5.8871 122a 9.1712 2.62
112a 6.1994 120a 8.9556 60.35
112a 6.1994 121a 9.0549 2.52
112a 6.1994 122a 9.1712 20.63
112a 6.1994 123a 9.1930 2.06

45 singlet∆E (eV): 2.28Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a 6.0120 118a 8.6951 3.29
111a 6.0120 119a 8.7737 74.22
111a 6.0120 122a 9.1712 17.22

46 singlet∆E (eV): 2.30Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 116a 8.4986 5.22
109a 5.8665 117a 8.6081 73.84
109a 5.8665 118a 8.6951 5.17
109a 5.8665 121a 9.0549 12.08

47 singlet∆E (eV): 2.35Osc. strength : 1.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 114a 7.2844 97.77

48 singlet∆E (eV): 2.37Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 117a 8.6081 5.06
109a 5.8665 118a 8.6951 76.48
109a 5.8665 119a 8.7737 14.6
110a 5.8871 118a 8.6951 2.2

49 singlet∆E (eV): 2.39Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a 4.7742 115a 7.7061 1.32
106a 4.9220 115a 7.7061 95.44

50 singlet∆E (eV): 2.39Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a 4.9220 115a 7.7061 1.07
109a 5.8665 119a 8.7737 1
110a 5.8871 117a 8.6081 1.78
110a 5.8871 118a 8.6951 18.41
110a 5.8871 119a 8.7737 68.62
112a 6.1994 122a 9.1712 1.37

51 singlet∆E (eV): 2.44Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 121a 9.0549 1.34
112a 6.1994 121a 9.0549 8.52
112a 6.1994 123a 9.1930 82.59

52 singlet∆E (eV): 2.49Osc. strength : 9.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 118a 8.6951 13.84
109a 5.8665 119a 8.7737 80.77
110a 5.8871 119a 8.7737 1.48

53 singlet∆E (eV): 2.50Osc. strength : 5.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 114a 7.2844 16.93
103a 4.6175 115a 7.7061 1.13
104a 4.7159 115a 7.7061 13.14
105a 4.7742 115a 7.7061 52.41
111a 6.0120 120a 8.9556 11.61
111a 6.0120 122a 9.1712 1.21

54 singlet∆E (eV): 2.51Osc. strength : 3.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 114a 7.2844 4.87
104a 4.7159 115a 7.7061 2.04
105a 4.7742 115a 7.7061 6.43
111a 6.0120 120a 8.9556 73.41
111a 6.0120 122a 9.1712 7.37
111a 6.0120 123a 9.1930 2.67

55 singlet∆E (eV): 2.54Osc. strength : 3.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 114a 7.2844 67.11
105a 4.7742 115a 7.7061 28.62
106a 4.9220 115a 7.7061 1.23

56 singlet∆E (eV): 2.56Osc. strength : 6.29E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 114a 7.2844 7.66
104a 4.7159 115a 7.7061 79.93
105a 4.7742 115a 7.7061 9.69

57 singlet∆E (eV): 2.58Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 116a 8.4986 92.23
108a 5.3744 118a 8.6951 1.91
110a 5.8871 120a 8.9556 1.26

58 singlet∆E (eV): 2.61Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 117a 8.6081 1.4
110a 5.8871 120a 8.9556 3.18
110a 5.8871 121a 9.0549 19.71
110a 5.8871 122a 9.1712 1.17
110a 5.8871 124a 9.3396 2
112a 6.1994 121a 9.0549 26.3
112a 6.1994 123a 9.1930 2.78
112a 6.1994 124a 9.3396 36.87
112a 6.1994 125a 9.5299 1.17

59 singlet∆E (eV): 2.63Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 120a 8.9556 1.61
110a 5.8871 120a 8.9556 84.69
110a 5.8871 121a 9.0549 2.21
112a 6.1994 122a 9.1712 1.09
112a 6.1994 124a 9.3396 2.06

60 singlet∆E (eV): 2.68Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 115a 7.7061 3.42
108a 5.3744 117a 8.6081 6.02
110a 5.8871 121a 9.0549 21.87
110a 5.8871 124a 9.3396 1.38
112a 6.1994 121a 9.0549 11.69
112a 6.1994 122a 9.1712 2.48
112a 6.1994 123a 9.1930 6.58
112a 6.1994 124a 9.3396 39.81

61 singlet∆E (eV): 2.68Osc. strength : 9.65E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 115a 7.7061 91.9
104a 4.7159 115a 7.7061 1.29
108a 5.3744 117a 8.6081 1.04
110a 5.8871 121a 9.0549 1.02

62 singlet∆E (eV): 2.69Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 116a 8.4986 1.02
108a 5.3744 117a 8.6081 75.78
108a 5.3744 118a 8.6951 7.18
110a 5.8871 120a 8.9556 1.13
112a 6.1994 124a 9.3396 7.03
112a 6.1994 125a 9.5299 1.06

63 singlet∆E (eV): 2.71Osc. strength : 1.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 120a 8.9556 47.3
110a 5.8871 120a 8.9556 1.02
111a 6.0120 121a 9.0549 30.59
111a 6.0120 123a 9.1930 17.72

64 singlet∆E (eV): 2.72Osc. strength : 1.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 120a 8.9556 46.88
109a 5.8665 121a 9.0549 1.34
111a 6.0120 121a 9.0549 31.45
111a 6.0120 123a 9.1930 17.05

65 singlet∆E (eV): 2.74Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 116a 8.4986 5.04
107a 5.1781 118a 8.6951 1.01
108a 5.3744 116a 8.4986 1.58
108a 5.3744 117a 8.6081 5.94
108a 5.3744 118a 8.6951 64.86
108a 5.3744 119a 8.7737 10.07
110a 5.8871 123a 9.1930 1.04
112a 6.1994 125a 9.5299 4.52

66 singlet∆E (eV): 2.76Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 115a 7.7061 20.27
107a 5.1781 116a 8.4986 40.99
107a 5.1781 117a 8.6081 4.86
107a 5.1781 118a 8.6951 1.52
108a 5.3744 117a 8.6081 2.03
108a 5.3744 118a 8.6951 8.34
110a 5.8871 123a 9.1930 3.68
112a 6.1994 125a 9.5299 12.8

67 singlet∆E (eV): 2.76Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 115a 7.7061 76.27
107a 5.1781 116a 8.4986 11.69
107a 5.1781 117a 8.6081 1.24
108a 5.3744 118a 8.6951 4.02
112a 6.1994 125a 9.5299 2.17

68 singlet∆E (eV): 2.78Osc. strength : 3.61E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 116a 8.4986 28.74
108a 5.3744 117a 8.6081 1.49
108a 5.3744 119a 8.7737 2.68
110a 5.8871 123a 9.1930 35.13
111a 6.0120 123a 9.1930 1.43
112a 6.1994 125a 9.5299 21.21

69 singlet∆E (eV): 2.79Osc. strength : 3.80E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a 6.0120 120a 8.9556 1.25
111a 6.0120 121a 9.0549 33.95
111a 6.0120 122a 9.1712 1.58
111a 6.0120 123a 9.1930 57.34
111a 6.0120 124a 9.3396 1.52
112a 6.1994 125a 9.5299 1.56

70 singlet∆E (eV): 2.80Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 116a 8.4986 1.83
108a 5.3744 118a 8.6951 1.11
108a 5.3744 119a 8.7737 9.79
110a 5.8871 121a 9.0549 1.48
110a 5.8871 122a 9.1712 1.97
110a 5.8871 123a 9.1930 43.31
110a 5.8871 124a 9.3396 1.4
112a 6.1994 125a 9.5299 28.42

71 singlet∆E (eV): 2.84Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 118a 8.6951 1.29
107a 5.1781 119a 8.7737 2.06
108a 5.3744 118a 8.6951 4.3
108a 5.3744 119a 8.7737 44.58
108a 5.3744 120a 8.9556 1.31
108a 5.3744 122a 9.1712 1.25
110a 5.8871 122a 9.1712 16.55
110a 5.8871 123a 9.1930 2.19
110a 5.8871 124a 9.3396 1.52
112a 6.1994 122a 9.1712 4.42

72 singlet∆E (eV): 2.86Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 116a 8.4986 4.96
107a 5.1781 117a 8.6081 68.55
107a 5.1781 118a 8.6951 6.37
108a 5.3744 119a 8.7737 1.84
109a 5.8665 123a 9.1930 1.35
110a 5.8871 121a 9.0549 1.12
110a 5.8871 122a 9.1712 5.17
110a 5.8871 123a 9.1930 2.4

73 singlet∆E (eV): 2.86Osc. strength : 2.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 117a 8.6081 8.15
107a 5.1781 118a 8.6951 10.2
107a 5.1781 119a 8.7737 2.09
108a 5.3744 119a 8.7737 4.67
109a 5.8665 121a 9.0549 3.43
109a 5.8665 123a 9.1930 58.03
109a 5.8665 124a 9.3396 1.04
110a 5.8871 122a 9.1712 3.7
110a 5.8871 123a 9.1930 1.77
112a 6.1994 125a 9.5299 1.41

74 singlet∆E (eV): 2.86Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 117a 8.6081 6.33
107a 5.1781 118a 8.6951 15.88
107a 5.1781 119a 8.7737 3.09
108a 5.3744 118a 8.6951 1.26
108a 5.3744 119a 8.7737 13.74
108a 5.3744 122a 9.1712 1.26
109a 5.8665 121a 9.0549 1.64
109a 5.8665 123a 9.1930 30.21
110a 5.8871 122a 9.1712 17.11
112a 6.1994 122a 9.1712 3.31

75 singlet∆E (eV): 2.87Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 116a 8.4986 1.86
107a 5.1781 118a 8.6951 42.26
107a 5.1781 119a 8.7737 9.16
108a 5.3744 118a 8.6951 1.98
108a 5.3744 119a 8.7737 4.27
108a 5.3744 122a 9.1712 2.09
110a 5.8871 122a 9.1712 25.87
112a 6.1994 122a 9.1712 4.9
112a 6.1994 124a 9.3396 1.01
112a 6.1994 126a 9.5903 1.04

76 singlet∆E (eV): 2.88Osc. strength : 2.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 3.5947 113a 6.8741 98.4

77 singlet∆E (eV): 2.90Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 117a 8.6081 1.4
112a 6.1994 126a 9.5903 91.13

78 singlet∆E (eV): 2.91Osc. strength : 2.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 115a 7.7061 14.13
109a 5.8665 121a 9.0549 2.25
109a 5.8665 122a 9.1712 8.24
109a 5.8665 124a 9.3396 67.22
111a 6.0120 124a 9.3396 1.74

79 singlet∆E (eV): 2.92Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 115a 7.7061 79.6
109a 5.8665 122a 9.1712 1.68
109a 5.8665 124a 9.3396 9.9
110a 5.8871 124a 9.3396 3.72

80 singlet∆E (eV): 2.94Osc. strength : 8.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 115a 7.7061 2.41
107a 5.1781 119a 8.7737 2.93
109a 5.8665 124a 9.3396 1.68
110a 5.8871 124a 9.3396 70.15
111a 6.0120 124a 9.3396 5.82
112a 6.1994 124a 9.3396 3.54
112a 6.1994 127a 9.8253 1.84

81 singlet∆E (eV): 2.95Osc. strength : 4.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 124a 9.3396 2.66
110a 5.8871 124a 9.3396 4.24
111a 6.0120 122a 9.1712 1.83
111a 6.0120 124a 9.3396 84.21
111a 6.0120 125a 9.5299 2.62

82 singlet∆E (eV): 2.99Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 118a 8.6951 1.02
106a 4.9220 116a 8.4986 1.01
106a 4.9220 117a 8.6081 1.22
107a 5.1781 118a 8.6951 13.83
107a 5.1781 119a 8.7737 67.58
110a 5.8871 124a 9.3396 3.92

83 singlet∆E (eV): 3.02Osc. strength : 2.37E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 122a 9.1712 83.79
109a 5.8665 123a 9.1930 1.18
109a 5.8665 124a 9.3396 10.15
110a 5.8871 122a 9.1712 2.36

84 singlet∆E (eV): 3.03Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 1.98
104a 4.7159 116a 8.4986 1.71
105a 4.7742 116a 8.4986 3.71
106a 4.9220 116a 8.4986 62.18
106a 4.9220 117a 8.6081 3.33
108a 5.3744 120a 8.9556 7.17
111a 6.0120 125a 9.5299 10.59

85 singlet∆E (eV): 3.04Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a 4.9220 116a 8.4986 5.71
106a 4.9220 117a 8.6081 1.87
107a 5.1781 119a 8.7737 1.42
108a 5.3744 120a 8.9556 76
108a 5.3744 123a 9.1930 3.3
110a 5.8871 122a 9.1712 1.27
111a 6.0120 125a 9.5299 1.76

86 singlet∆E (eV): 3.05Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a 4.7742 116a 8.4986 3.61
106a 4.9220 116a 8.4986 9.96
111a 6.0120 124a 9.3396 2.07
111a 6.0120 125a 9.5299 75.92
111a 6.0120 127a 9.8253 1.69

87 singlet∆E (eV): 3.09Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 1.62
103a 4.6175 116a 8.4986 2.64
104a 4.7159 116a 8.4986 7.36
105a 4.7742 116a 8.4986 10.17
105a 4.7742 117a 8.6081 2.32
106a 4.9220 117a 8.6081 20.05
108a 5.3744 120a 8.9556 1.76
110a 5.8871 124a 9.3396 1.14
110a 5.8871 125a 9.5299 2.98
111a 6.0120 125a 9.5299 2.28

88 singlet∆E (eV): 3.09Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 1.7
103a 4.6175 116a 8.4986 1.26
104a 4.7159 116a 8.4986 4.86
105a 4.7742 116a 8.4986 6.59
105a 4.7742 117a 8.6081 2.02
106a 4.9220 117a 8.6081 28.19
112a 6.1994 127a 9.8253 45.28

89 singlet∆E (eV): 3.11Osc. strength : 2.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 3.3925 113a 6.8741 97.93

90 singlet∆E (eV): 3.13Osc. strength : 3.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 3.43
104a 4.7159 117a 8.6081 3.77
104a 4.7159 118a 8.6951 1.45
105a 4.7742 116a 8.4986 19.38
106a 4.9220 116a 8.4986 3.5
106a 4.9220 117a 8.6081 12.54
106a 4.9220 118a 8.6951 43.51
107a 5.1781 119a 8.7737 2.13
111a 6.0120 126a 9.5903 2.21
112a 6.1994 127a 9.8253 1.55

91 singlet∆E (eV): 3.15Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a 4.7742 116a 8.4986 4.26
106a 4.9220 118a 8.6951 15.8
110a 5.8871 125a 9.5299 2.9
111a 6.0120 126a 9.5903 66.93
111a 6.0120 127a 9.8253 1.21

92 singlet∆E (eV): 3.15Osc. strength : 9.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 117a 8.6081 1.14
104a 4.7159 116a 8.4986 2.18
104a 4.7159 117a 8.6081 3.09
105a 4.7742 116a 8.4986 12.04
105a 4.7742 117a 8.6081 1.79
105a 4.7742 118a 8.6951 1.36
106a 4.9220 118a 8.6951 6.39
110a 5.8871 125a 9.5299 37.03
111a 6.0120 126a 9.5903 19.63
112a 6.1994 127a 9.8253 2.71

93 singlet∆E (eV): 3.16Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 3.24
104a 4.7159 116a 8.4986 2.26
104a 4.7159 118a 8.6951 1.31
105a 4.7742 116a 8.4986 13.69
105a 4.7742 117a 8.6081 1.13
105a 4.7742 118a 8.6951 2.95
105a 4.7742 119a 8.7737 1.29
106a 4.9220 116a 8.4986 4.11
106a 4.9220 117a 8.6081 5.31
106a 4.9220 118a 8.6951 13.46

94 singlet∆E (eV): 3.19Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 6.71
104a 4.7159 116a 8.4986 24.51
104a 4.7159 117a 8.6081 8.77
105a 4.7742 117a 8.6081 21.22
106a 4.9220 116a 8.4986 3.31
106a 4.9220 117a 8.6081 16
106a 4.9220 118a 8.6951 2.72
106a 4.9220 119a 8.7737 2.14
110a 5.8871 126a 9.5903 1.48
111a 6.0120 126a 9.5903 1.25

95 singlet∆E (eV): 3.20Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 119a 8.7737 1.78
105a 4.7742 118a 8.6951 1.25
105a 4.7742 119a 8.7737 1.19
106a 4.9220 117a 8.6081 1.22
106a 4.9220 118a 8.6951 2.61
106a 4.9220 119a 8.7737 2.44
107a 5.1781 121a 9.0549 1.09
108a 5.3744 121a 9.0549 1.53
108a 5.3744 122a 9.1712 3.25
110a 5.8871 125a 9.5299 5.6

96 singlet∆E (eV): 3.21Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 122a 9.1712 2
108a 5.3744 121a 9.0549 3.48
108a 5.3744 122a 9.1712 75.88
108a 5.3744 123a 9.1930 1.58
110a 5.8871 122a 9.1712 6.52
112a 6.1994 128a 9.9158 3.29
112a 6.1994 129a 10.0472 1.3

97 singlet∆E (eV): 3.23Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 2.31
103a 4.6175 116a 8.4986 9.47
104a 4.7159 116a 8.4986 5.18
104a 4.7159 117a 8.6081 2.6
104a 4.7159 118a 8.6951 6.02
105a 4.7742 116a 8.4986 1.73
105a 4.7742 117a 8.6081 4.99
105a 4.7742 118a 8.6951 5.33
106a 4.9220 118a 8.6951 3.44
106a 4.9220 119a 8.7737 1.41

98 singlet∆E (eV): 3.23Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 3.41
103a 4.6175 116a 8.4986 17.7
103a 4.6175 117a 8.6081 1.46
104a 4.7159 116a 8.4986 13.59
105a 4.7742 116a 8.4986 2.36
105a 4.7742 117a 8.6081 1.82
105a 4.7742 119a 8.7737 1.52
106a 4.9220 117a 8.6081 1.89
106a 4.9220 119a 8.7737 21.43
107a 5.1781 121a 9.0549 5.84

99 singlet∆E (eV): 3.23Osc. strength : 3.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 1.99
103a 4.6175 116a 8.4986 15.49
104a 4.7159 116a 8.4986 3.76
104a 4.7159 118a 8.6951 2.02
104a 4.7159 119a 8.7737 2.16
105a 4.7742 116a 8.4986 1.57
105a 4.7742 117a 8.6081 1.57
105a 4.7742 118a 8.6951 6.63
105a 4.7742 119a 8.7737 2.35
106a 4.9220 118a 8.6951 1.22

100 singlet∆E (eV): 3.24Osc. strength : 5.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 1.21
103a 4.6175 118a 8.6951 1.23
104a 4.7159 117a 8.6081 1.61
104a 4.7159 118a 8.6951 20.69
105a 4.7742 117a 8.6081 2.39
105a 4.7742 118a 8.6951 23.96
106a 4.9220 118a 8.6951 3.89
106a 4.9220 119a 8.7737 12.38
108a 5.3744 121a 9.0549 2.42
109a 5.8665 125a 9.5299 2.05

101 singlet∆E (eV): 3.25Osc. strength : 9.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 5.77
104a 4.7159 116a 8.4986 1.33
105a 4.7742 117a 8.6081 1.17
107a 5.1781 121a 9.0549 7.03
108a 5.3744 121a 9.0549 22.51
108a 5.3744 123a 9.1930 6.31
110a 5.8871 126a 9.5903 43.18
110a 5.8871 127a 9.8253 1.01

102 singlet∆E (eV): 3.26Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 1.22
104a 4.7159 117a 8.6081 1.53
105a 4.7742 117a 8.6081 2.03
106a 4.9220 119a 8.7737 3.17
109a 5.8665 125a 9.5299 82.31
110a 5.8871 126a 9.5903 3.07

103 singlet∆E (eV): 3.27Osc. strength : 3.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 1.08
104a 4.7159 117a 8.6081 1.19
105a 4.7742 117a 8.6081 1.43
105a 4.7742 118a 8.6951 1.37
106a 4.9220 119a 8.7737 2.2
107a 5.1781 120a 8.9556 25.54
107a 5.1781 121a 9.0549 13.67
108a 5.3744 120a 8.9556 4.23
108a 5.3744 121a 9.0549 1.16
108a 5.3744 123a 9.1930 36.68

104 singlet∆E (eV): 3.29Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 3.5947 114a 7.2844 67.72
103a 4.6175 117a 8.6081 1.66
104a 4.7159 116a 8.4986 1.18
104a 4.7159 117a 8.6081 4.23
105a 4.7742 117a 8.6081 5.9
105a 4.7742 118a 8.6951 3.6
107a 5.1781 120a 8.9556 2.68
109a 5.8665 126a 9.5903 1.98
112a 6.1994 129a 10.0472 1.13

105 singlet∆E (eV): 3.29Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 3.5947 114a 7.2844 28.55
103a 4.6175 116a 8.4986 1.43
103a 4.6175 117a 8.6081 3.33
103a 4.6175 118a 8.6951 1.06
104a 4.7159 116a 8.4986 2.94
104a 4.7159 117a 8.6081 12.73
104a 4.7159 118a 8.6951 2.54
105a 4.7742 117a 8.6081 19.59
105a 4.7742 118a 8.6951 8.82
107a 5.1781 120a 8.9556 2.47

106 singlet∆E (eV): 3.30Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a 4.7742 119a 8.7737 2.23
107a 5.1781 120a 8.9556 7.63
107a 5.1781 121a 9.0549 2.91
108a 5.3744 122a 9.1712 3.67
108a 5.3744 123a 9.1930 4.02
112a 6.1994 128a 9.9158 1.28
112a 6.1994 129a 10.0472 63.76
112a 6.1994 130a 10.1678 1.34

107 singlet∆E (eV): 3.30Osc. strength : 6.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 120a 8.9556 50.73
107a 5.1781 121a 9.0549 9.75
108a 5.3744 123a 9.1930 14.15
110a 5.8871 126a 9.5903 1.32
112a 6.1994 129a 10.0472 15.23

108 singlet∆E (eV): 3.31Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 3.13
103a 4.6175 116a 8.4986 2.4
103a 4.6175 117a 8.6081 1.55
105a 4.7742 117a 8.6081 1.75
105a 4.7742 118a 8.6951 1.23
109a 5.8665 125a 9.5299 2.15
109a 5.8665 126a 9.5903 69.66
109a 5.8665 127a 9.8253 7.17
110a 5.8871 126a 9.5903 2.31

109 singlet∆E (eV): 3.33Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 56.51
102a 4.5334 117a 8.6081 2.95
103a 4.6175 116a 8.4986 3.1
103a 4.6175 117a 8.6081 1.3
104a 4.7159 116a 8.4986 3.38
105a 4.7742 116a 8.4986 1.26
105a 4.7742 117a 8.6081 4.53
105a 4.7742 118a 8.6951 2.05
106a 4.9220 116a 8.4986 2.57
106a 4.9220 117a 8.6081 1.99

110 singlet∆E (eV): 3.33Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 2.87
103a 4.6175 119a 8.7737 1.69
104a 4.7159 116a 8.4986 1.69
104a 4.7159 117a 8.6081 1.19
104a 4.7159 119a 8.7737 15.27
105a 4.7742 117a 8.6081 1.11
105a 4.7742 119a 8.7737 21.39
106a 4.9220 119a 8.7737 2.07
111a 6.0120 127a 9.8253 37.38
112a 6.1994 129a 10.0472 1.07

111 singlet∆E (eV): 3.34Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 2.02
103a 4.6175 119a 8.7737 1.15
104a 4.7159 119a 8.7737 14.83
105a 4.7742 118a 8.6951 2.94
105a 4.7742 119a 8.7737 17.43
106a 4.9220 119a 8.7737 2.47
111a 6.0120 125a 9.5299 1.65
111a 6.0120 127a 9.8253 40.75
111a 6.0120 135a 10.5659 1.06
112a 6.1994 129a 10.0472 6.04

112 singlet∆E (eV): 3.35Osc. strength : 4.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 5.01
103a 4.6175 118a 8.6951 3.76
103a 4.6175 119a 8.7737 1.12
104a 4.7159 116a 8.4986 3.45
104a 4.7159 117a 8.6081 30.43
104a 4.7159 118a 8.6951 2.02
104a 4.7159 119a 8.7737 1.71
105a 4.7742 116a 8.4986 8.02
105a 4.7742 118a 8.6951 10.89
105a 4.7742 119a 8.7737 6.13

113 singlet∆E (eV): 3.36Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 2.04
103a 4.6175 117a 8.6081 3.25
103a 4.6175 118a 8.6951 2.06
104a 4.7159 117a 8.6081 10.03
105a 4.7742 116a 8.4986 2.13
105a 4.7742 119a 8.7737 2.61
107a 5.1781 121a 9.0549 27.31
108a 5.3744 121a 9.0549 26.19
108a 5.3744 122a 9.1712 1.37
108a 5.3744 123a 9.1930 14.62

114 singlet∆E (eV): 3.37Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 116a 8.4986 7.24
103a 4.6175 117a 8.6081 2.51
104a 4.7159 116a 8.4986 6.64
104a 4.7159 117a 8.6081 4.3
104a 4.7159 118a 8.6951 35.57
104a 4.7159 119a 8.7737 7.07
105a 4.7742 116a 8.4986 2.36
105a 4.7742 117a 8.6081 11.74
105a 4.7742 118a 8.6951 9.23
105a 4.7742 119a 8.7737 6.54

115 singlet∆E (eV): 3.40Osc. strength : 7.24E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 116a 8.4986 7.89
103a 4.6175 117a 8.6081 59.33
103a 4.6175 118a 8.6951 10.77
104a 4.7159 116a 8.4986 6.75
105a 4.7742 116a 8.4986 2.51
105a 4.7742 117a 8.6081 3.39

116 singlet∆E (eV): 3.41Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 124a 9.3396 1.34
109a 5.8665 127a 9.8253 1.34
110a 5.8871 126a 9.5903 4.69
110a 5.8871 127a 9.8253 65.05
112a 6.1994 130a 10.1678 10.18
112a 6.1994 132a 10.3352 1.34
112a 6.1994 133a 10.4682 2.58
112a 6.1994 135a 10.5659 1.49

117 singlet∆E (eV): 3.45Osc. strength : 6.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a 5.8871 127a 9.8253 5.31
110a 5.8871 130a 10.1678 1.11
111a 6.0120 128a 9.9158 1.64
112a 6.1994 129a 10.0472 2.44
112a 6.1994 130a 10.1678 59.87
112a 6.1994 131a 10.2849 19.89
112a 6.1994 135a 10.5659 1.61

118 singlet∆E (eV): 3.45Osc. strength : 8.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a 6.0120 128a 9.9158 76.08
111a 6.0120 129a 10.0472 6.61
111a 6.0120 130a 10.1678 3.11
111a 6.0120 132a 10.3352 2.06
111a 6.0120 139a 10.9294 1.8
111a 6.0120 140a 11.0003 1.24
112a 6.1994 130a 10.1678 1.45

119 singlet∆E (eV): 3.45Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 117a 8.6081 4.56
103a 4.6175 118a 8.6951 22.66
103a 4.6175 119a 8.7737 11.98
104a 4.7159 118a 8.6951 3.29
106a 4.9220 120a 8.9556 2.98
107a 5.1781 123a 9.1930 41.99
107a 5.1781 124a 9.3396 1.91
110a 5.8871 128a 9.9158 1.02

120 singlet∆E (eV): 3.46Osc. strength : 9.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 117a 8.6081 1.3
103a 4.6175 116a 8.4986 1.61
103a 4.6175 117a 8.6081 5.54
103a 4.6175 118a 8.6951 23.25
103a 4.6175 119a 8.7737 12.91
104a 4.7159 117a 8.6081 2.02
104a 4.7159 118a 8.6951 2.45
107a 5.1781 123a 9.1930 38.12
107a 5.1781 124a 9.3396 2.91
108a 5.3744 124a 9.3396 1.02

121 singlet∆E (eV): 3.47Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 123a 9.1930 1.95
108a 5.3744 124a 9.3396 1.26
109a 5.8665 124a 9.3396 1.63
109a 5.8665 126a 9.5903 9.93
109a 5.8665 127a 9.8253 72.34
109a 5.8665 128a 9.9158 1.65
109a 5.8665 132a 10.3352 1.42
110a 5.8871 127a 9.8253 2.26

122 singlet∆E (eV): 3.48Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 116a 8.4986 1.98
102a 4.5334 116a 8.4986 4.54
102a 4.5334 117a 8.6081 63.85
102a 4.5334 118a 8.6951 17.06
107a 5.1781 123a 9.1930 2.63

123 singlet∆E (eV): 3.49Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 118a 8.6951 1.31
104a 4.7159 119a 8.7737 1.78
105a 4.7742 119a 8.7737 2.37
106a 4.9220 120a 8.9556 9.84
106a 4.9220 122a 9.1712 2.79
107a 5.1781 122a 9.1712 10.46
107a 5.1781 124a 9.3396 21.62
108a 5.3744 124a 9.3396 32.03
109a 5.8665 127a 9.8253 2.73
110a 5.8871 127a 9.8253 2.13

124 singlet∆E (eV): 3.50Osc. strength : 8.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 3.3925 114a 7.2844 7.15
104a 4.7159 118a 8.6951 1.78
104a 4.7159 119a 8.7737 6.1
105a 4.7742 119a 8.7737 1.95
106a 4.9220 119a 8.7737 1.95
106a 4.9220 120a 8.9556 40.92
106a 4.9220 122a 9.1712 6.33
107a 5.1781 123a 9.1930 4.94
107a 5.1781 124a 9.3396 5.14
108a 5.3744 124a 9.3396 11.39

125 singlet∆E (eV): 3.51Osc. strength : 3.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 3.3925 114a 7.2844 88.27
106a 4.9220 120a 8.9556 1.98
108a 5.3744 124a 9.3396 2.01
111a 6.0120 129a 10.0472 2

126 singlet∆E (eV): 3.51Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 3.3925 114a 7.2844 2.14
106a 4.9220 120a 8.9556 1.87
110a 5.8871 127a 9.8253 1.11
110a 5.8871 128a 9.9158 3.47
111a 6.0120 128a 9.9158 9.18
111a 6.0120 129a 10.0472 56.34
111a 6.0120 130a 10.1678 2.74
111a 6.0120 131a 10.2849 1.21
111a 6.0120 136a 10.6785 1.05
112a 6.1994 130a 10.1678 1.33

127 singlet∆E (eV): 3.51Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 118a 8.6951 2.92
104a 4.7159 118a 8.6951 5.09
104a 4.7159 119a 8.7737 23.37
105a 4.7742 118a 8.6951 4.4
105a 4.7742 119a 8.7737 18.24
106a 4.9220 120a 8.9556 12.63
107a 5.1781 122a 9.1712 2
110a 5.8871 127a 9.8253 1.43
112a 6.1994 130a 10.1678 3.21
112a 6.1994 131a 10.2849 12.19

128 singlet∆E (eV): 3.52Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 118a 8.6951 1.62
104a 4.7159 118a 8.6951 1.92
104a 4.7159 119a 8.7737 8.53
105a 4.7742 118a 8.6951 1.62
105a 4.7742 119a 8.7737 4.37
106a 4.9220 120a 8.9556 1.79
108a 5.3744 124a 9.3396 2.08
110a 5.8871 127a 9.8253 3.35
110a 5.8871 129a 10.0472 1.04
111a 6.0120 128a 9.9158 1.2

129 singlet∆E (eV): 3.54Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 117a 8.6081 5.38
102a 4.5334 118a 8.6951 8.54
102a 4.5334 119a 8.7737 5.15
104a 4.7159 119a 8.7737 1.12
109a 5.8665 128a 9.9158 1.3
110a 5.8871 128a 9.9158 55.33
110a 5.8871 129a 10.0472 1.6
111a 6.0120 129a 10.0472 3.59
112a 6.1994 130a 10.1678 1.05
112a 6.1994 132a 10.3352 3.42

130 singlet∆E (eV): 3.55Osc. strength : 6.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 118a 8.6951 1.6
102a 4.5334 117a 8.6081 7.99
102a 4.5334 118a 8.6951 27.11
102a 4.5334 119a 8.7737 10.34
103a 4.6175 119a 8.7737 1.36
106a 4.9220 120a 8.9556 2.08
106a 4.9220 122a 9.1712 3.19
107a 5.1781 122a 9.1712 13.87
107a 5.1781 124a 9.3396 3.14
108a 5.3744 124a 9.3396 10.66

131 singlet∆E (eV): 3.56Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 117a 8.6081 2.97
102a 4.5334 118a 8.6951 9.67
102a 4.5334 119a 8.7737 7.73
106a 4.9220 120a 8.9556 8.34
106a 4.9220 122a 9.1712 6.19
107a 5.1781 122a 9.1712 25.07
107a 5.1781 124a 9.3396 3.43
108a 5.3744 124a 9.3396 9.88
110a 5.8871 128a 9.9158 13.62
112a 6.1994 132a 10.3352 1.01

132 singlet∆E (eV): 3.58Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 116a 8.4986 3.03
101a 4.3212 117a 8.6081 1.08
106a 4.9220 120a 8.9556 3.42
106a 4.9220 122a 9.1712 16.8
107a 5.1781 122a 9.1712 7.38
107a 5.1781 123a 9.1930 1.18
107a 5.1781 124a 9.3396 38.07
108a 5.3744 124a 9.3396 14.55
108a 5.3744 125a 9.5299 2.86
110a 5.8871 128a 9.9158 1.19

133 singlet∆E (eV): 3.59Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 116a 8.4986 46.96
101a 4.3212 117a 8.6081 21.32
101a 4.3212 118a 8.6951 6.88
102a 4.5334 117a 8.6081 1.79
103a 4.6175 118a 8.6951 2.14
103a 4.6175 119a 8.7737 2.96
107a 5.1781 124a 9.3396 2.76
108a 5.3744 124a 9.3396 1.01
110a 5.8871 129a 10.0472 2.3
112a 6.1994 132a 10.3352 1.45

134 singlet∆E (eV): 3.60Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 121a 9.0549 1.87
105a 4.7742 121a 9.0549 2.17
106a 4.9220 121a 9.0549 1.78
108a 5.3744 125a 9.5299 7.2
109a 5.8665 127a 9.8253 2.66
109a 5.8665 128a 9.9158 39.91
110a 5.8871 128a 9.9158 3.03
110a 5.8871 129a 10.0472 18.48
112a 6.1994 131a 10.2849 1.51
112a 6.1994 132a 10.3352 5.63

135 singlet∆E (eV): 3.61Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 2.4417 113a 6.8741 3.34
98a 2.6708 113a 6.8741 64.48
100a 3.5947 115a 7.7061 1.38
101a 4.3212 116a 8.4986 1.51
101a 4.3212 118a 8.6951 1
102a 4.5334 119a 8.7737 2.12
103a 4.6175 118a 8.6951 4.2
103a 4.6175 119a 8.7737 11.76
110a 5.8871 129a 10.0472 1.28
112a 6.1994 132a 10.3352 1.17

136 singlet∆E (eV): 3.61Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 2.4417 113a 6.8741 1.31
98a 2.6708 113a 6.8741 24.5
101a 4.3212 116a 8.4986 2.62
101a 4.3212 118a 8.6951 1.89
102a 4.5334 119a 8.7737 4.24
103a 4.6175 117a 8.6081 1.84
103a 4.6175 118a 8.6951 11.78
103a 4.6175 119a 8.7737 34.39
104a 4.7159 119a 8.7737 1.24
109a 5.8665 128a 9.9158 1.68

137 singlet∆E (eV): 3.61Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 118a 8.6951 1.34
103a 4.6175 119a 8.7737 2.52
104a 4.7159 121a 9.0549 2.01
105a 4.7742 121a 9.0549 2.39
106a 4.9220 121a 9.0549 1.95
108a 5.3744 125a 9.5299 11.09
108a 5.3744 127a 9.8253 1.18
109a 5.8665 128a 9.9158 47.33
110a 5.8871 129a 10.0472 9.96
112a 6.1994 132a 10.3352 5.82

138 singlet∆E (eV): 3.62Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 118a 8.6951 1.23
103a 4.6175 119a 8.7737 2.96
104a 4.7159 121a 9.0549 19.85
105a 4.7742 120a 8.9556 3.97
105a 4.7742 121a 9.0549 22.99
106a 4.9220 121a 9.0549 17.86
106a 4.9220 122a 9.1712 1.42
109a 5.8665 129a 10.0472 3.18
109a 5.8665 131a 10.2849 1.09
110a 5.8871 129a 10.0472 3.61

139 singlet∆E (eV): 3.62Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a 5.1781 124a 9.3396 1.98
108a 5.3744 124a 9.3396 2.05
108a 5.3744 125a 9.5299 51.47
108a 5.3744 126a 9.5903 1.27
108a 5.3744 127a 9.8253 3.38
110a 5.8871 128a 9.9158 2.9
110a 5.8871 129a 10.0472 4.89
112a 6.1994 132a 10.3352 16

140 singlet∆E (eV): 3.63Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 120a 8.9556 7.24
105a 4.7742 119a 8.7737 1.31
105a 4.7742 120a 8.9556 21.97
105a 4.7742 122a 9.1712 6.19
106a 4.9220 120a 8.9556 2.2
106a 4.9220 121a 9.0549 3.17
106a 4.9220 122a 9.1712 28.62
107a 5.1781 122a 9.1712 15.06
107a 5.1781 124a 9.3396 3.86

141 singlet∆E (eV): 3.64Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 121a 9.0549 1.98
105a 4.7742 121a 9.0549 2.62
106a 4.9220 121a 9.0549 2.61
109a 5.8665 129a 10.0472 51.05
109a 5.8665 131a 10.2849 7.97
109a 5.8665 133a 10.4682 4.58
109a 5.8665 135a 10.5659 1.31
109a 5.8665 136a 10.6785 9.78
109a 5.8665 137a 10.7681 2.47
109a 5.8665 139a 10.9294 3.25

142 singlet∆E (eV): 3.65Osc. strength : 8.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 118a 8.6951 2.34
105a 4.7742 120a 8.9556 6.24
106a 4.9220 122a 9.1712 1.94
107a 5.1781 122a 9.1712 2.32
108a 5.3744 125a 9.5299 2.74
110a 5.8871 127a 9.8253 3.01
110a 5.8871 129a 10.0472 22.82
112a 6.1994 132a 10.3352 36.54
112a 6.1994 133a 10.4682 4.37
112a 6.1994 135a 10.5659 1.31

143 singlet∆E (eV): 3.66Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 120a 8.9556 1.12
104a 4.7159 120a 8.9556 8.91
105a 4.7742 120a 8.9556 33.77
105a 4.7742 122a 9.1712 1.86
106a 4.9220 122a 9.1712 10.21
106a 4.9220 123a 9.1930 2.37
107a 5.1781 122a 9.1712 7.91
107a 5.1781 124a 9.3396 1.22
108a 5.3744 125a 9.5299 1.99
110a 5.8871 129a 10.0472 4.27

144 singlet∆E (eV): 3.66Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 117a 8.6081 16.19
101a 4.3212 118a 8.6951 52.31
101a 4.3212 119a 8.7737 13.14
102a 4.5334 118a 8.6951 2.59
102a 4.5334 119a 8.7737 2.58
110a 5.8871 129a 10.0472 2.02
112a 6.1994 132a 10.3352 1.52

145 singlet∆E (eV): 3.67Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 118a 8.6951 1.29
108a 5.3744 125a 9.5299 1.3
108a 5.3744 126a 9.5903 7.34
110a 5.8871 128a 9.9158 2.01
111a 6.0120 130a 10.1678 3.14
111a 6.0120 139a 10.9294 1.89
112a 6.1994 131a 10.2849 6.09
112a 6.1994 133a 10.4682 39.57
112a 6.1994 134a 10.4822 8.67
112a 6.1994 135a 10.5659 5.99

146 singlet∆E (eV): 3.68Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 120a 8.9556 1.08
105a 4.7742 120a 8.9556 2.25
106a 4.9220 122a 9.1712 3.55
110a 5.8871 129a 10.0472 1.81
111a 6.0120 129a 10.0472 5.21
111a 6.0120 130a 10.1678 43.35
111a 6.0120 131a 10.2849 18.58
111a 6.0120 133a 10.4682 1.95
111a 6.0120 135a 10.5659 4.9
111a 6.0120 138a 10.8699 1.83

147 singlet∆E (eV): 3.69Osc. strength : 9.11E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 2.6708 113a 6.8741 1.26
100a 3.5947 115a 7.7061 92.95

148 singlet∆E (eV): 3.71Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 116a 8.4986 1.93
101a 4.3212 117a 8.6081 4.5
108a 5.3744 125a 9.5299 6.08
108a 5.3744 126a 9.5903 40.74
108a 5.3744 127a 9.8253 4.67
110a 5.8871 131a 10.2849 2.41
111a 6.0120 130a 10.1678 1.49
112a 6.1994 133a 10.4682 4.35
112a 6.1994 134a 10.4822 13.49
112a 6.1994 135a 10.5659 1.41

149 singlet∆E (eV): 3.71Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 116a 8.4986 24.83
101a 4.3212 117a 8.6081 30.01
101a 4.3212 118a 8.6951 3.9
106a 4.9220 123a 9.1930 3.02
110a 5.8871 129a 10.0472 3.72
110a 5.8871 131a 10.2849 5.13
111a 6.0120 130a 10.1678 1.73
112a 6.1994 134a 10.4822 6.4
112a 6.1994 135a 10.5659 6.99
112a 6.1994 138a 10.8699 1.12

150 singlet∆E (eV): 3.71Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 116a 8.4986 8.63
101a 4.3212 117a 8.6081 13.13
101a 4.3212 118a 8.6951 1.71
108a 5.3744 126a 9.5903 28.49
110a 5.8871 129a 10.0472 2.78
110a 5.8871 131a 10.2849 6.88
111a 6.0120 130a 10.1678 2.18
112a 6.1994 133a 10.4682 1.04
112a 6.1994 134a 10.4822 9.06
112a 6.1994 135a 10.5659 11.47

151 singlet∆E (eV): 3.72Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 118a 8.6951 1.05
101a 4.3212 119a 8.7737 3.72
102a 4.5334 117a 8.6081 2.61
102a 4.5334 118a 8.6951 20.84
102a 4.5334 119a 8.7737 51.98
103a 4.6175 118a 8.6951 2.21
103a 4.6175 119a 8.7737 4.92
103a 4.6175 120a 8.9556 1.23
108a 5.3744 126a 9.5903 1.12

152 singlet∆E (eV): 3.73Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 117a 8.6081 1.11
103a 4.6175 120a 8.9556 1.15
104a 4.7159 120a 8.9556 14.91
104a 4.7159 121a 9.0549 1.69
105a 4.7742 121a 9.0549 1.55
106a 4.9220 120a 8.9556 1.92
106a 4.9220 121a 9.0549 16.3
106a 4.9220 123a 9.1930 48.38
108a 5.3744 126a 9.5903 1.48
112a 6.1994 134a 10.4822 1.78

153 singlet∆E (eV): 3.74Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 120a 8.9556 1
110a 5.8871 131a 10.2849 1.45
111a 6.0120 128a 9.9158 5.16
111a 6.0120 129a 10.0472 2.32
111a 6.0120 130a 10.1678 13.74
111a 6.0120 131a 10.2849 3.79
111a 6.0120 132a 10.3352 2.39
111a 6.0120 133a 10.4682 12.68
111a 6.0120 134a 10.4822 5.02
111a 6.0120 135a 10.5659 10.17

154 singlet∆E (eV): 3.75Osc. strength : 3.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 3.5947 115a 7.7061 1.45
102a 4.5334 119a 8.7737 2.24
103a 4.6175 120a 8.9556 33.54
103a 4.6175 123a 9.1930 1.62
104a 4.7159 120a 8.9556 31.12
104a 4.7159 121a 9.0549 2.42
105a 4.7742 120a 8.9556 5.41
105a 4.7742 123a 9.1930 1.45
106a 4.9220 121a 9.0549 1.43
106a 4.9220 123a 9.1930 9.19

155 singlet∆E (eV): 3.77Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 131a 10.2849 3.63
110a 5.8871 130a 10.1678 4.96
110a 5.8871 131a 10.2849 1.86
110a 5.8871 133a 10.4682 5.18
110a 5.8871 136a 10.6785 1.97
111a 6.0120 135a 10.5659 1.8
112a 6.1994 132a 10.3352 1.13
112a 6.1994 133a 10.4682 15.85
112a 6.1994 134a 10.4822 26.72
112a 6.1994 135a 10.5659 13.11

156 singlet∆E (eV): 3.78Osc. strength : 5.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 119a 8.7737 2.04
103a 4.6175 120a 8.9556 1.09
109a 5.8665 127a 9.8253 2.03
109a 5.8665 129a 10.0472 21.49
109a 5.8665 130a 10.1678 5.3
109a 5.8665 131a 10.2849 32.7
109a 5.8665 132a 10.3352 1.05
109a 5.8665 133a 10.4682 3
109a 5.8665 134a 10.4822 4.28
109a 5.8665 136a 10.6785 1.6

157 singlet∆E (eV): 3.79Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 119a 8.7737 1.7
102a 4.5334 120a 8.9556 3.71
103a 4.6175 120a 8.9556 32.62
103a 4.6175 123a 9.1930 3.51
104a 4.7159 120a 8.9556 23.08
105a 4.7742 120a 8.9556 13.54
105a 4.7742 121a 9.0549 3.01
105a 4.7742 123a 9.1930 2.48
107a 5.1781 125a 9.5299 1.73
109a 5.8665 131a 10.2849 1.52

158 singlet∆E (eV): 3.80Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 118a 8.6951 13.3
101a 4.3212 119a 8.7737 59.55
102a 4.5334 119a 8.7737 3.18
109a 5.8665 129a 10.0472 2.47

159 singlet∆E (eV): 3.80Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 119a 8.7737 3.17
103a 4.6175 120a 8.9556 1.01
108a 5.3744 126a 9.5903 2.9
108a 5.3744 127a 9.8253 2.08
109a 5.8665 129a 10.0472 2.92
109a 5.8665 132a 10.3352 1.7
109a 5.8665 133a 10.4682 1.58
109a 5.8665 136a 10.6785 1.84
109a 5.8665 137a 10.7681 4.57
109a 5.8665 139a 10.9294 1.43

160 singlet∆E (eV): 3.81Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a 4.9220 123a 9.1930 2.06
107a 5.1781 125a 9.5299 16.81
110a 5.8871 130a 10.1678 4
110a 5.8871 131a 10.2849 10.88
110a 5.8871 133a 10.4682 2.06
110a 5.8871 134a 10.4822 1.81
110a 5.8871 136a 10.6785 1.22
110a 5.8871 139a 10.9294 1.12
111a 6.0120 130a 10.1678 1.6
111a 6.0120 131a 10.2849 1

161 singlet∆E (eV): 3.81Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a 4.9220 123a 9.1930 1.65
107a 5.1781 125a 9.5299 34.58
108a 5.3744 127a 9.8253 1.67
109a 5.8665 129a 10.0472 1.72
109a 5.8665 133a 10.4682 1.44
109a 5.8665 136a 10.6785 1.21
109a 5.8665 137a 10.7681 2.6
110a 5.8871 129a 10.0472 1.28
110a 5.8871 130a 10.1678 5.2
110a 5.8871 131a 10.2849 1.2

162 singlet∆E (eV): 3.81Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 121a 9.0549 1.32
103a 4.6175 120a 8.9556 1.05
104a 4.7159 120a 8.9556 1.1
104a 4.7159 121a 9.0549 4.94
106a 4.9220 121a 9.0549 10.36
106a 4.9220 123a 9.1930 8.29
106a 4.9220 124a 9.3396 2.32
107a 5.1781 125a 9.5299 8.32
109a 5.8665 129a 10.0472 3.83
109a 5.8665 132a 10.3352 2.34

163 singlet∆E (eV): 3.82Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 121a 9.0549 2.59
103a 4.6175 121a 9.0549 1.64
104a 4.7159 121a 9.0549 5.8
105a 4.7742 121a 9.0549 6.15
105a 4.7742 123a 9.1930 1.51
106a 4.9220 121a 9.0549 26.85
106a 4.9220 123a 9.1930 9.97
107a 5.1781 125a 9.5299 21.45
109a 5.8665 137a 10.7681 1.86
111a 6.0120 131a 10.2849 1.56

164 singlet∆E (eV): 3.83Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 127a 9.8253 1.63
109a 5.8665 129a 10.0472 1.1
109a 5.8665 130a 10.1678 1.7
109a 5.8665 132a 10.3352 3.19
109a 5.8665 136a 10.6785 2.79
109a 5.8665 137a 10.7681 5
109a 5.8665 139a 10.9294 1.22
110a 5.8871 129a 10.0472 2.96
110a 5.8871 130a 10.1678 32.93
110a 5.8871 131a 10.2849 1.4

165 singlet∆E (eV): 3.85Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a 4.7742 121a 9.0549 1.92
105a 4.7742 123a 9.1930 4.05
107a 5.1781 125a 9.5299 5.33
107a 5.1781 126a 9.5903 1.44
108a 5.3744 126a 9.5903 1.26
108a 5.3744 127a 9.8253 1.19
109a 5.8665 130a 10.1678 2.27
110a 5.8871 130a 10.1678 19.33
110a 5.8871 132a 10.3352 1.23
110a 5.8871 133a 10.4682 4.88

166 singlet∆E (eV): 3.85Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 121a 9.0549 1.94
103a 4.6175 120a 8.9556 4.72
103a 4.6175 121a 9.0549 1.18
104a 4.7159 121a 9.0549 9.98
104a 4.7159 122a 9.1712 5.17
105a 4.7742 121a 9.0549 18.26
105a 4.7742 122a 9.1712 12.34
105a 4.7742 123a 9.1930 23.92
107a 5.1781 122a 9.1712 1.26
108a 5.3744 127a 9.8253 1.72

167 singlet∆E (eV): 3.86Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 121a 9.0549 1.63
103a 4.6175 121a 9.0549 1.68
104a 4.7159 122a 9.1712 15.46
105a 4.7742 122a 9.1712 35.03
105a 4.7742 123a 9.1930 20.5
106a 4.9220 122a 9.1712 3.18
107a 5.1781 122a 9.1712 2.45
112a 6.1994 136a 10.6785 3.97

168 singlet∆E (eV): 3.86Osc. strength : 3.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a 5.3744 127a 9.8253 2.64
110a 5.8871 130a 10.1678 3.09
110a 5.8871 131a 10.2849 1.77
110a 5.8871 133a 10.4682 1.74
110a 5.8871 135a 10.5659 1.63
111a 6.0120 130a 10.1678 1.75
111a 6.0120 131a 10.2849 17.67
111a 6.0120 132a 10.3352 29.09
111a 6.0120 133a 10.4682 10.08
111a 6.0120 135a 10.5659 5.37

169 singlet∆E (eV): 3.87Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 122a 9.1712 1.28
105a 4.7742 122a 9.1712 4.4
107a 5.1781 126a 9.5903 1.26
108a 5.3744 126a 9.5903 3.49
108a 5.3744 127a 9.8253 27.6
109a 5.8665 129a 10.0472 1.16
109a 5.8665 130a 10.1678 1.39
109a 5.8665 132a 10.3352 4.07
109a 5.8665 135a 10.5659 1.96
109a 5.8665 136a 10.6785 2.16

170 singlet∆E (eV): 3.89Osc. strength : 9.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 120a 8.9556 4.69
102a 4.5334 121a 9.0549 6.6
103a 4.6175 121a 9.0549 9.12
103a 4.6175 123a 9.1930 1.69
104a 4.7159 121a 9.0549 6.54
104a 4.7159 123a 9.1930 30.96
104a 4.7159 124a 9.3396 1.35
105a 4.7742 122a 9.1712 1.16
105a 4.7742 124a 9.3396 1.94
106a 4.9220 124a 9.3396 3.7

171 singlet∆E (eV): 3.89Osc. strength : 5.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 120a 8.9556 4.65
102a 4.5334 121a 9.0549 10.54
103a 4.6175 120a 8.9556 2.83
103a 4.6175 121a 9.0549 2.09
103a 4.6175 123a 9.1930 4.25
104a 4.7159 121a 9.0549 4.07
104a 4.7159 123a 9.1930 4.7
105a 4.7742 121a 9.0549 8.95
105a 4.7742 122a 9.1712 1.89
105a 4.7742 123a 9.1930 21.29

172 singlet∆E (eV): 3.90Osc. strength : 4.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 121a 9.0549 5.44
103a 4.6175 121a 9.0549 2.98
104a 4.7159 121a 9.0549 1.8
105a 4.7742 121a 9.0549 4.42
105a 4.7742 123a 9.1930 3.92
107a 5.1781 126a 9.5903 31.92
107a 5.1781 127a 9.8253 2.84
108a 5.3744 126a 9.5903 1.5
108a 5.3744 127a 9.8253 22.57
110a 5.8871 132a 10.3352 1.48

173 singlet∆E (eV): 3.90Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 3.3925 115a 7.7061 3.98
102a 4.5334 120a 8.9556 2.69
102a 4.5334 121a 9.0549 2.33
103a 4.6175 121a 9.0549 3.12
104a 4.7159 121a 9.0549 2.17
104a 4.7159 123a 9.1930 13.02
105a 4.7742 122a 9.1712 1.12
107a 5.1781 126a 9.5903 1.23
109a 5.8665 130a 10.1678 2.43
110a 5.8871 130a 10.1678 3.43

174 singlet∆E (eV): 3.91Osc. strength : 6.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 3.3925 115a 7.7061 88.39
106a 4.9220 124a 9.3396 1.01
110a 5.8871 131a 10.2849 1.23

175 singlet∆E (eV): 3.92Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a 4.9220 124a 9.3396 1.61
108a 5.3744 129a 10.0472 1.31
109a 5.8665 130a 10.1678 5.13
110a 5.8871 130a 10.1678 2.6
110a 5.8871 131a 10.2849 1.9
110a 5.8871 132a 10.3352 1.61
110a 5.8871 133a 10.4682 1.26
110a 5.8871 134a 10.4822 1.39
110a 5.8871 136a 10.6785 2.16
110a 5.8871 139a 10.9294 1.16

176 singlet∆E (eV): 3.93Osc. strength : 8.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 3.3925 115a 7.7061 2.53
102a 4.5334 120a 8.9556 11.64
103a 4.6175 120a 8.9556 1.15
104a 4.7159 122a 9.1712 1.38
104a 4.7159 123a 9.1930 1.95
104a 4.7159 124a 9.3396 1.98
105a 4.7742 124a 9.3396 5.73
106a 4.9220 124a 9.3396 23.28
107a 5.1781 126a 9.5903 5.89
108a 5.3744 127a 9.8253 1.29

177 singlet∆E (eV): 3.93Osc. strength : 9.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 3.3925 115a 7.7061 1.15
102a 4.5334 120a 8.9556 6.3
103a 4.6175 120a 8.9556 1.09
103a 4.6175 121a 9.0549 1.6
103a 4.6175 123a 9.1930 1.25
104a 4.7159 122a 9.1712 2.06
104a 4.7159 124a 9.3396 2.76
105a 4.7742 121a 9.0549 1.35
105a 4.7742 124a 9.3396 7.63
106a 4.9220 123a 9.1930 1.16

178 singlet∆E (eV): 3.93Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 120a 8.9556 44.7
102a 4.5334 121a 9.0549 3.93
103a 4.6175 120a 8.9556 4.42
103a 4.6175 121a 9.0549 8.49
103a 4.6175 123a 9.1930 3.6
105a 4.7742 123a 9.1930 2.22
107a 5.1781 126a 9.5903 8.58
109a 5.8665 130a 10.1678 9.09
109a 5.8665 131a 10.2849 1.56
112a 6.1994 137a 10.7681 1.22

179 singlet∆E (eV): 3.94Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 121a 9.0549 1.44
104a 4.7159 124a 9.3396 1.22
107a 5.1781 126a 9.5903 27.6
108a 5.3744 127a 9.8253 9.78
109a 5.8665 130a 10.1678 14.81
109a 5.8665 131a 10.2849 2.41
109a 5.8665 132a 10.3352 2.98
109a 5.8665 134a 10.4822 1.21
109a 5.8665 135a 10.5659 2.24
110a 5.8871 132a 10.3352 6.32

180 singlet∆E (eV): 3.96Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 121a 9.0549 1.09
102a 4.5334 120a 8.9556 2.15
102a 4.5334 121a 9.0549 2.99
103a 4.6175 121a 9.0549 16.03
103a 4.6175 123a 9.1930 1.19
104a 4.7159 121a 9.0549 14.46
104a 4.7159 123a 9.1930 33.46
104a 4.7159 124a 9.3396 8.16
105a 4.7742 121a 9.0549 8.07
105a 4.7742 122a 9.1712 1.47

181 singlet∆E (eV): 3.97Osc. strength : 7.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 2.0282 113a 6.8741 5.97
96a 2.2012 113a 6.8741 11.98
97a 2.4417 113a 6.8741 74.6
98a 2.6708 113a 6.8741 4.79

182 singlet∆E (eV): 3.98Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 120a 8.9556 6.93
102a 4.5334 121a 9.0549 7.99
103a 4.6175 123a 9.1930 57.6
103a 4.6175 124a 9.3396 1.37
104a 4.7159 121a 9.0549 3.75
104a 4.7159 123a 9.1930 1.85
104a 4.7159 124a 9.3396 1.67
105a 4.7742 123a 9.1930 5.82
108a 5.3744 128a 9.9158 2.38

183 singlet∆E (eV): 3.98Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 123a 9.1930 1.27
108a 5.3744 128a 9.9158 3.03
109a 5.8665 133a 10.4682 1.38
109a 5.8665 135a 10.5659 2.9
110a 5.8871 131a 10.2849 6.25
110a 5.8871 132a 10.3352 49.15
110a 5.8871 135a 10.5659 3.6
110a 5.8871 136a 10.6785 1.67
111a 6.0120 132a 10.3352 3.24
111a 6.0120 134a 10.4822 1.63

184 singlet∆E (eV): 3.99Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 122a 9.1712 1.51
103a 4.6175 122a 9.1712 8.21
108a 5.3744 128a 9.9158 1.88
109a 5.8665 133a 10.4682 2.03
109a 5.8665 135a 10.5659 2.58
110a 5.8871 131a 10.2849 2.34
110a 5.8871 132a 10.3352 3.23
110a 5.8871 134a 10.4822 2.03
111a 6.0120 131a 10.2849 4.66
111a 6.0120 132a 10.3352 7.51

185 singlet∆E (eV): 4.01Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 120a 8.9556 1.86
102a 4.5334 121a 9.0549 2.32
102a 4.5334 123a 9.1930 4.85
108a 5.3744 128a 9.9158 72.74
108a 5.3744 132a 10.3352 1.26
110a 5.8871 132a 10.3352 1.64

186 singlet∆E (eV): 4.02Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 121a 9.0549 1.81
103a 4.6175 122a 9.1712 2.24
104a 4.7159 121a 9.0549 1.26
104a 4.7159 122a 9.1712 6.76
104a 4.7159 123a 9.1930 1.1
104a 4.7159 124a 9.3396 22.16
105a 4.7742 122a 9.1712 2.51
105a 4.7742 124a 9.3396 11.12
106a 4.9220 124a 9.3396 18.12
106a 4.9220 125a 9.5299 7.29

187 singlet∆E (eV): 4.03Osc. strength : 6.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 2.6708 114a 7.2844 1.51
102a 4.5334 121a 9.0549 2.51
102a 4.5334 122a 9.1712 7.05
103a 4.6175 121a 9.0549 1.82
103a 4.6175 122a 9.1712 48.9
104a 4.7159 122a 9.1712 2.06
109a 5.8665 131a 10.2849 1.56
109a 5.8665 132a 10.3352 2.81
109a 5.8665 133a 10.4682 3.59
109a 5.8665 135a 10.5659 1.94

188 singlet∆E (eV): 4.04Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 2.4417 114a 7.2844 3.09
98a 2.6708 114a 7.2844 65.33
104a 4.7159 124a 9.3396 2.01
106a 4.9220 124a 9.3396 1.15
106a 4.9220 125a 9.5299 2.77
109a 5.8665 132a 10.3352 2.02
109a 5.8665 133a 10.4682 2.27
109a 5.8665 135a 10.5659 1.17
112a 6.1994 137a 10.7681 1.3

189 singlet∆E (eV): 4.04Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 2.6708 114a 7.2844 21.34
103a 4.6175 122a 9.1712 4.86
104a 4.7159 124a 9.3396 4.02
105a 4.7742 124a 9.3396 1.09
106a 4.9220 124a 9.3396 1.45
106a 4.9220 125a 9.5299 5.17
109a 5.8665 131a 10.2849 1.7
109a 5.8665 132a 10.3352 3.5
109a 5.8665 133a 10.4682 4.92
109a 5.8665 135a 10.5659 2.83

190 singlet∆E (eV): 4.04Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a 5.8665 132a 10.3352 2.34
109a 5.8665 133a 10.4682 1.63
111a 6.0120 132a 10.3352 7.38
111a 6.0120 133a 10.4682 35.86
111a 6.0120 134a 10.4822 11.04
111a 6.0120 135a 10.5659 8.07
111a 6.0120 136a 10.6785 1.5
111a 6.0120 137a 10.7681 1.61
111a 6.0120 139a 10.9294 6.97
111a 6.0120 140a 11.0003 6.69

191 singlet∆E (eV): 4.05Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 121a 9.0549 1.02
102a 4.5334 121a 9.0549 17.03
102a 4.5334 123a 9.1930 45.36
102a 4.5334 124a 9.3396 1.68
103a 4.6175 121a 9.0549 11.35
103a 4.6175 122a 9.1712 2.14
103a 4.6175 123a 9.1930 2.86
103a 4.6175 124a 9.3396 1.39
108a 5.3744 128a 9.9158 6.09
111a 6.0120 134a 10.4822 1.06

192 singlet∆E (eV): 4.06Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 121a 9.0549 1.22
104a 4.7159 124a 9.3396 1.68
105a 4.7742 124a 9.3396 1.98
106a 4.9220 125a 9.5299 14.28
109a 5.8665 131a 10.2849 1.11
109a 5.8665 132a 10.3352 4.25
111a 6.0120 133a 10.4682 15.69
111a 6.0120 134a 10.4822 40.88
111a 6.0120 135a 10.5659 3.99

193 singlet∆E (eV): 4.07Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 121a 9.0549 1.5
104a 4.7159 122a 9.1712 3.29
104a 4.7159 124a 9.3396 8.25
105a 4.7742 124a 9.3396 1.24
106a 4.9220 124a 9.3396 1.5
106a 4.9220 125a 9.5299 41.57
107a 5.1781 127a 9.8253 3.07
111a 6.0120 133a 10.4682 5.85
111a 6.0120 134a 10.4822 12.11
111a 6.0120 135a 10.5659 1.23

194 singlet∆E (eV): 4.07Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 124a 9.3396 1.95
102a 4.5334 123a 9.1930 2.48
103a 4.6175 124a 9.3396 1.23
104a 4.7159 121a 9.0549 2.37
104a 4.7159 124a 9.3396 11.46
104a 4.7159 125a 9.5299 1.43
105a 4.7742 121a 9.0549 1.26
105a 4.7742 123a 9.1930 2.46
105a 4.7742 124a 9.3396 43
105a 4.7742 125a 9.5299 1.03

195 singlet∆E (eV): 4.07Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 121a 9.0549 1.02
103a 4.6175 122a 9.1712 1.65
104a 4.7159 124a 9.3396 3.14
105a 4.7742 124a 9.3396 1.55
106a 4.9220 125a 9.5299 3.01
109a 5.8665 129a 10.0472 1.5
109a 5.8665 131a 10.2849 5.66
109a 5.8665 132a 10.3352 44.16
109a 5.8665 133a 10.4682 1.2
109a 5.8665 135a 10.5659 12.03

196 singlet∆E (eV): 4.09Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 4.7159 124a 9.3396 1.92
105a 4.7742 124a 9.3396 2.27
107a 5.1781 127a 9.8253 1.86
108a 5.3744 129a 10.0472 2.57
109a 5.8665 132a 10.3352 1.33
110a 5.8871 131a 10.2849 3.37
110a 5.8871 132a 10.3352 4.2
110a 5.8871 133a 10.4682 2.12
110a 5.8871 134a 10.4822 21.49
110a 5.8871 135a 10.5659 1.19

197 singlet∆E (eV): 4.09Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 120a 8.9556 2.38
101a 4.3212 121a 9.0549 2.63
102a 4.5334 121a 9.0549 10
102a 4.5334 123a 9.1930 21.09
102a 4.5334 124a 9.3396 1.17
103a 4.6175 121a 9.0549 12.16
103a 4.6175 123a 9.1930 3.8
104a 4.7159 122a 9.1712 15.09
105a 4.7742 122a 9.1712 6.59
105a 4.7742 124a 9.3396 3.12

198 singlet∆E (eV): 4.10Osc. strength : 5.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 4.3212 120a 8.9556 1.11
101a 4.3212 121a 9.0549 1
102a 4.5334 121a 9.0549 2.67
102a 4.5334 122a 9.1712 2.99
102a 4.5334 123a 9.1930 6.16
103a 4.6175 121a 9.0549 3.45
103a 4.6175 122a 9.1712 2.57
104a 4.7159 122a 9.1712 33.92
104a 4.7159 124a 9.3396 9.8
105a 4.7742 122a 9.1712 13.48

199 singlet∆E (eV): 4.11Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 4.5334 121a 9.0549 2.18
102a 4.5334 123a 9.1930 3.15
103a 4.6175 121a 9.0549 2.57
103a 4.6175 122a 9.1712 1.78
104a 4.7159 122a 9.1712 1.43
107a 5.1781 127a 9.8253 1.66
109a 5.8665 132a 10.3352 1.38
109a 5.8665 133a 10.4682 6.91
109a 5.8665 135a 10.5659 1.7
110a 5.8871 131a 10.2849 1.53

200 singlet∆E (eV): 4.12Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a 4.6175 122a 9.1712 2.02
104a 4.7159 124a 9.3396 2.84
106a 4.9220 125a 9.5299 2.31
107a 5.1781 127a 9.8253 21.76
108a 5.3744 129a 10.0472 3.84
109a 5.8665 133a 10.4682 1.38
109a 5.8665 135a 10.5659 1.03
110a 5.8871 133a 10.4682 2.74
110a 5.8871 134a 10.4822 20.89
111a 6.0120 136a 10.6785 3.92

Final results

Total Energy -2770.36753604 Eh
Final Single Point Energy -2770.4223433
Nuclear Repulsion 3043.24565689 Eh

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