GENERAL INFO

Title: /Principal_dataset/3b 3b-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328877
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H10N6O2S2
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 1.779859
S2 C20 1.778663
H3 C11 1.088001
N4 C23 1.390069
N4 H27 1.008184
N4 H28 1.028846
N5 C17 1.376470
N5 H30 1.007321
N5 H29 1.034872
O6 C26 1.268390
O7 C16 1.270613
C8 C15 1.517497
C8 H31 1.100271
C8 C25 1.521889
C8 C12 1.519712
C9 C10 1.386205
C9 H32 1.088291
C9 C11 1.390598
C10 C12 1.397745
C10 H33 1.084066
C11 C13 1.389108
C12 C14 1.395416
C13 H34 1.088628
C13 C14 1.387909
C14 H35 1.084973
C15 C16 1.439229
C15 C17 1.392630
C16 N18 1.366308
C17 N19 1.343569
N18 C20 1.330954
N19 C20 1.345816
N21 C23 1.341114
N21 C22 1.346808
C22 N24 1.329684
C23 C25 1.392120
N24 C26 1.368113
C25 C26 1.435416

Total SCF energy

Value Units
Total Energy -1851.43445525 Eh
Nuclear Repulsion 2390.11467357 Eh
Electronic Energy -4241.54912882 Eh
One Electron Energy -7374.98429069 Eh
Two Electron Energy 3133.43516188 Eh
Potential Energy -3696.20731838 Eh
Kinetic Energy 1844.77286313 Eh
Virial Ratio 2.00361106

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.13275 -4.96358 0.16917
y 0.83607 -1.66920 -0.83313
z 15.64738 -14.49367 1.15371
μ [Debye] 3.64264

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 -68.039927 0.00 0 0.0000
1 singlet -68.027859 .33 2649 3775.622 1.00E-04 5.39E-02 1.67E-02 9.66E-02 1.11E-01
2 singlet -68.026911 .35 2857 3500.582 1.10E-04 -8.28E-02 -2.78E-02 -7.17E-02 1.13E-01
3 singlet -68.016642 .63 5110 1956.816 7.88E-02 1.15E-01 -4.98E-01 -2.19 2.25
4 singlet -68.014634 .69 5551 1801.433 2.85E-01 -1.92 1.15 3.44 4.11
5 singlet -68.009604 .83 6655 1502.624 9.33E-01 -3.71 -8.49E-01 -5.62 6.79
6 singlet -68.003915 .98 7904 1265.244 1.05E-02 -3.78E-01 -6.31E-02 -5.41E-01 6.63E-01
7 singlet -68.002072 1.03 8308 1203.629 3.34E-01 -1.48 -5.53E-01 -3.27 3.64
8 singlet -68.000913 1.06 8563 1167.883 1.66E-01 9.06E-01 7.04E-01 2.25 2.52
9 singlet -67.994461 1.24 9979 1002.156 2.49E-03 -6.95E-02 -6.17E-02 -2.71E-01 2.86E-01
10 singlet -67.994048 1.25 10069 993.129 1.15E-02 -7.95E-02 -1.74E-01 -5.84E-01 6.14E-01
11 singlet -67.993072 1.27 10283 972.442 3.77E-04 1.05E-01 1.47E-02 2.56E-02 1.09E-01
12 singlet -67.992387 1.29 10434 958.444 1.27E-02 -4.98E-01 7.19E-03 -3.93E-01 6.35E-01
13 singlet -67.987610 1.42 11482 870.915 1.84E-03 -2.30E-01 -8.80E-03 4.00E-03 2.30E-01
14 singlet -67.986677 1.45 11687 855.661 1.58E-03 -2.04E-01 3.96E-02 3.34E-02 2.11E-01
15 singlet -67.982060 1.57 12700 787.392 1.66E-02 6.20E-01 -9.56E-02 -1.96E-01 6.57E-01
16 singlet -67.981554 1.59 12811 780.570 4.79E-03 -2.10E-01 -1.52E-02 -2.80E-01 3.51E-01
17 singlet -67.980901 1.61 12955 771.929 5.26E-04 3.83E-02 -2.04E-02 1.07E-01 1.15E-01
18 singlet -67.979466 1.65 13270 753.611 4.19E-03 -7.58E-02 -2.72E-02 3.12E-01 3.22E-01
19 singlet -67.979133 1.65 13343 749.482 5.30E-04 -5.12E-02 4.17E-02 -9.34E-02 1.14E-01
20 singlet -67.978064 1.68 13577 736.532 1.02E-04 -3.15E-02 -1.79E-02 3.41E-02 4.98E-02
21 singlet -67.975477 1.75 14145 706.962 6.41E-04 -3.83E-03 2.01E-02 1.20E-01 1.22E-01
22 singlet -67.970938 1.88 15141 660.448 2.12E-04 5.85E-02 1.68E-02 3.00E-02 6.79E-02
23 singlet -67.967845 1.96 15820 632.114 3.10E-03 -1.70E-01 -8.58E-02 -1.68E-01 2.54E-01
24 singlet -67.962435 2.11 17008 587.979 3.23E-04 3.74E-03 -3.91E-02 -6.86E-02 7.91E-02
25 singlet -67.960671 2.16 17395 574.894 2.25E-03 2.21E-02 -1.79E-01 -1.00E-01 2.06E-01
26 singlet -67.958750 2.21 17816 561.290 2.73E-04 3.84E-02 4.82E-02 3.52E-02 7.10E-02
27 singlet -67.958409 2.22 17891 558.947 1.19E-02 -8.73E-02 -4.48E-01 -1.01E-01 4.68E-01
28 singlet -67.957483 2.24 18094 552.663 6.30E-05 -3.34E-02 3.68E-03 -3.58E-03 3.39E-02
29 singlet -67.955530 2.30 18523 539.878 2.87E-02 3.77E-01 -2.19E-01 5.65E-01 7.14E-01
30 singlet -67.955485 2.30 18533 539.590 4.30E-04 -3.54E-02 -4.78E-02 -6.40E-02 8.74E-02
31 singlet -67.954388 2.33 18773 532.672 2.61E-02 2.88E-02 6.67E-01 1.14E-01 6.77E-01
32 singlet -67.953284 2.36 19016 525.882 2.13E-02 -1.83E-01 -2.13E-01 5.38E-01 6.07E-01
33 singlet -67.952982 2.37 19082 524.057 3.00E-04 2.61E-02 1.39E-02 -6.56E-02 7.19E-02
34 singlet -67.952335 2.38 19224 520.186 7.80E-03 2.69E-01 -1.81E-01 1.67E-01 3.65E-01
35 singlet -67.951531 2.41 19401 515.454 1.86E-02 -2.46E-01 -4.58E-01 -2.11E-01 5.62E-01
36 singlet -67.949649 2.46 19814 504.710 1.75E-04 -4.84E-02 -1.20E-02 -2.05E-02 5.40E-02
37 singlet -67.948598 2.49 20044 498.901 7.47E-03 -1.35E-01 -2.10E-01 -2.45E-01 3.50E-01
38 singlet -67.948484 2.49 20069 498.279 2.78E-02 2.71E-01 4.49E-01 4.25E-01 6.76E-01
39 singlet -67.946554 2.54 20493 487.979 3.39E-04 1.26E-02 2.76E-02 6.73E-02 7.38E-02
40 singlet -67.945514 2.57 20721 482.601 2.97E-03 -7.57E-02 -1.82E-01 8.97E-02 2.17E-01
41 singlet -67.945051 2.58 20823 480.246 1.28E-03 -8.30E-02 -8.50E-02 -7.84E-02 1.42E-01
42 singlet -67.944914 2.59 20853 479.553 2.72E-04 1.91E-02 6.08E-02 -1.50E-02 6.55E-02
43 singlet -67.943779 2.62 21102 473.894 1.44E-04 4.98E-03 1.72E-02 4.38E-02 4.74E-02
44 singlet -67.943145 2.63 21241 470.788 6.23E-04 6.17E-02 -5.68E-02 5.12E-02 9.82E-02
45 singlet -67.942172 2.66 21455 466.104 2.11E-03 -1.58E-01 6.09E-02 6.03E-02 1.80E-01
46 singlet -67.942122 2.66 21466 465.865 1.00E-02 -2.53E-01 2.63E-01 1.43E-01 3.93E-01
47 singlet -67.941921 2.67 21510 464.912 3.86E-04 1.95E-02 3.96E-02 6.29E-02 7.69E-02
48 singlet -67.941901 2.67 21514 464.815 9.46E-03 3.31E-01 -1.85E-01 -2.53E-02 3.80E-01
49 singlet -67.940123 2.72 21904 456.536 1.15E-02 1.14E-01 2.04E-01 -3.44E-01 4.16E-01
50 singlet -67.939125 2.74 22123 452.013 2.39E-04 5.61E-02 -5.57E-03 -1.98E-02 5.97E-02
51 singlet -67.938283 2.77 22308 448.269 2.13E-02 -3.44E-01 -4.27E-01 -1.17E-01 5.61E-01
52 singlet -67.936497 2.81 22700 440.528 2.99E-03 -4.61E-02 -1.41E-01 1.45E-01 2.08E-01
53 singlet -67.936308 2.82 22742 439.728 4.54E-04 6.10E-02 5.32E-02 3.60E-03 8.11E-02
54 singlet -67.935551 2.84 22908 436.536 5.88E-03 2.69E-01 6.55E-02 -8.56E-02 2.90E-01
55 singlet -67.935116 2.85 23003 434.725 1.32E-02 -2.22E-01 4.51E-02 -3.71E-01 4.35E-01
56 singlet -67.934245 2.88 23194 431.143 9.30E-04 7.70E-02 -6.48E-02 -5.54E-02 1.14E-01
57 singlet -67.933100 2.91 23446 426.522 1.18E-04 -1.73E-02 -2.43E-02 -2.77E-02 4.07E-02
58 singlet -67.932970 2.91 23474 426.003 1.00E-02 -1.80E-01 3.10E-01 1.04E-01 3.74E-01
59 singlet -67.931737 2.94 23745 421.150 1.18E-03 -9.49E-02 8.51E-02 -1.02E-02 1.27E-01
60 singlet -67.930788 2.97 23953 417.485 4.19E-05 -1.07E-02 -5.19E-03 2.08E-02 2.40E-02
61 singlet -67.930220 2.99 24078 415.325 3.49E-06 2.00E-04 -4.19E-03 -5.49E-03 7.07E-03
62 singlet -67.930130 2.99 24098 414.984 1.75E-03 -6.22E-02 1.07E-01 9.28E-02 1.54E-01
63 singlet -67.929253 3.01 24290 411.697 4.76E-04 3.87E-03 7.49E-02 -2.86E-02 8.03E-02
64 singlet -67.928902 3.02 24367 410.392 2.91E-04 5.72E-03 2.49E-02 5.73E-02 6.27E-02
65 singlet -67.928237 3.04 24513 407.950 6.59E-02 7.75E-02 -1.74E-01 9.21E-01 9.40E-01
66 singlet -67.926965 3.07 24792 403.357 5.58E-03 -1.08E-01 1.33E-01 -2.11E-01 2.72E-01
67 singlet -67.926356 3.09 24926 401.195 2.77E-04 4.95E-02 -2.96E-02 1.84E-02 6.04E-02
68 singlet -67.924371 3.14 25361 394.303 7.77E-03 -3.30E-02 2.63E-01 1.74E-01 3.17E-01
69 singlet -67.924289 3.15 25379 394.023 3.64E-03 1.76E-02 1.64E-01 1.40E-01 2.17E-01
70 singlet -67.923628 3.16 25525 391.783 2.85E-04 -3.74E-02 4.76E-02 -1.21E-03 6.06E-02
71 singlet -67.923102 3.18 25640 390.020 5.59E-03 2.01E-02 3.84E-02 2.64E-01 2.68E-01
72 singlet -67.922856 3.19 25694 389.200 3.33E-04 -7.68E-03 -2.99E-02 -5.76E-02 6.54E-02
73 singlet -67.922658 3.19 25737 388.542 9.19E-03 -2.95E-02 -1.67E-01 -2.97E-01 3.43E-01
74 singlet -67.921768 3.22 25933 385.615 1.08E-03 1.01E-01 -4.09E-02 -4.18E-02 1.17E-01
75 singlet -67.919911 3.27 26340 379.649 1.92E-02 -1.63E-01 -4.60E-01 -4.24E-02 4.90E-01
76 singlet -67.919562 3.28 26417 378.548 2.53E-02 -1.05E-01 6.08E-02 -5.48E-01 5.62E-01
77 singlet -67.918824 3.30 26579 376.241 2.03E-03 -1.99E-02 -3.08E-02 -1.54E-01 1.58E-01
78 singlet -67.917883 3.32 26785 373.341 1.44E-02 -1.51E-01 -4.56E-02 -3.90E-01 4.21E-01
79 singlet -67.917440 3.33 26883 371.991 7.59E-03 1.19E-01 -2.16E-01 -1.78E-01 3.04E-01
80 singlet -67.916997 3.35 26980 370.650 7.44E-04 -9.01E-02 2.48E-02 1.81E-02 9.52E-02
81 singlet -67.916775 3.35 27029 369.981 4.06E-03 -7.73E-02 5.45E-02 2.01E-01 2.22E-01
82 singlet -67.916331 3.36 27126 368.651 6.48E-03 -3.57E-02 -3.57E-03 2.78E-01 2.80E-01
83 singlet -67.915736 3.38 27257 366.885 4.02E-03 -2.11E-02 -3.85E-02 -2.16E-01 2.20E-01
84 singlet -67.914904 3.40 27439 364.444 6.01E-03 -2.05E-01 -1.66E-01 -4.85E-02 2.68E-01
85 singlet -67.914765 3.41 27470 364.039 2.77E-04 4.27E-03 2.01E-02 5.38E-02 5.76E-02
86 singlet -67.914622 3.41 27501 363.626 9.53E-04 -1.26E-02 -1.73E-02 1.04E-01 1.06E-01
87 singlet -67.913501 3.44 27747 360.399 1.35E-02 -1.23E-01 -2.74E-01 -2.64E-01 4.01E-01
88 singlet -67.912261 3.47 28019 356.901 5.52E-05 9.91E-03 1.65E-02 -1.66E-02 2.54E-02
89 singlet -67.912191 3.48 28035 356.704 2.20E-04 -3.92E-02 3.21E-03 -3.22E-02 5.08E-02
90 singlet -67.911829 3.49 28114 355.697 5.40E-04 -8.59E-03 7.80E-02 -1.28E-02 7.95E-02
91 singlet -67.911656 3.49 28152 355.217 3.42E-04 -5.69E-02 2.28E-02 -1.54E-02 6.33E-02
92 singlet -67.910627 3.52 28378 352.388 6.51E-03 7.28E-02 -2.41E-01 1.09E-01 2.74E-01
93 singlet -67.910328 3.53 28444 351.576 8.86E-03 5.33E-02 2.94E-01 -1.14E-01 3.20E-01
94 singlet -67.909936 3.54 28530 350.517 3.44E-03 6.49E-02 1.84E-01 4.07E-02 1.99E-01
95 singlet -67.909903 3.54 28537 350.426 2.75E-03 -1.24E-01 -9.33E-02 8.59E-02 1.78E-01
96 singlet -67.909831 3.54 28553 350.235 7.10E-03 6.51E-02 2.78E-01 -1.68E-02 2.86E-01
97 singlet -67.909128 3.56 28707 348.351 4.01E-03 -1.96E-01 7.43E-02 4.50E-02 2.14E-01
98 singlet -67.908910 3.57 28755 347.772 2.41E-03 1.55E-01 2.22E-02 5.50E-02 1.66E-01
99 singlet -67.908643 3.57 28813 347.063 1.19E-03 3.92E-02 7.66E-03 1.09E-01 1.17E-01
100 singlet -67.908375 3.58 28872 346.358 3.91E-04 5.06E-03 2.44E-02 6.19E-02 6.67E-02
101 singlet -67.908223 3.58 28906 345.956 6.32E-04 6.57E-03 8.25E-02 -1.85E-02 8.49E-02
102 singlet -67.908114 3.59 28930 345.671 2.67E-03 3.71E-02 1.57E-01 6.49E-02 1.74E-01
103 singlet -67.907907 3.59 28975 345.129 1.78E-03 1.41E-01 6.98E-03 -1.49E-02 1.42E-01
104 singlet -67.907330 3.61 29101 343.629 5.31E-04 2.24E-02 -3.53E-02 -6.53E-02 7.75E-02
105 singlet -67.906940 3.62 29187 342.621 2.77E-04 -2.99E-02 -4.42E-02 1.65E-02 5.59E-02
106 singlet -67.906760 3.62 29227 342.157 3.08E-03 4.74E-02 -1.64E-01 -7.28E-02 1.86E-01
107 singlet -67.905478 3.66 29508 338.894 4.74E-03 -1.66E-01 -1.58E-01 -1.82E-03 2.30E-01
108 singlet -67.904156 3.69 29798 335.593 2.47E-03 6.91E-02 -2.47E-02 1.48E-01 1.65E-01
109 singlet -67.903515 3.71 29939 334.016 7.24E-03 -2.44E-01 -1.25E-01 6.63E-02 2.82E-01
110 singlet -67.903173 3.72 30014 333.183 1.89E-02 1.39E-01 5.17E-02 -4.30E-01 4.55E-01
111 singlet -67.902786 3.73 30099 332.241 1.60E-02 3.64E-01 1.62E-01 -1.28E-01 4.19E-01
112 singlet -67.902032 3.75 30264 330.425 4.62E-03 -1.13E-01 1.82E-01 6.40E-02 2.24E-01
113 singlet -67.901949 3.75 30282 330.227 6.72E-04 5.93E-02 5.73E-02 -2.24E-02 8.54E-02
114 singlet -67.901762 3.76 30324 329.779 5.85E-03 -2.27E-01 4.56E-02 9.93E-02 2.52E-01
115 singlet -67.901346 3.77 30415 328.789 3.38E-03 -1.40E-01 -8.98E-03 1.29E-01 1.91E-01
116 singlet -67.901097 3.78 30470 328.200 2.32E-03 -6.41E-02 1.36E-01 4.93E-02 1.58E-01
117 singlet -67.900898 3.78 30513 327.730 3.99E-03 -1.88E-01 -7.77E-02 3.86E-02 2.07E-01
118 singlet -67.900413 3.80 30620 326.592 2.40E-03 8.27E-02 4.73E-02 1.29E-01 1.60E-01
119 singlet -67.899967 3.81 30718 325.549 8.54E-03 -2.91E-01 -8.29E-02 -3.60E-03 3.02E-01
120 singlet -67.899333 3.83 30857 324.081 1.02E-03 -3.20E-02 -6.63E-02 -7.42E-02 1.04E-01
121 singlet -67.899313 3.83 30861 324.036 8.44E-03 -5.77E-02 7.35E-02 2.85E-01 3.00E-01
122 singlet -67.898661 3.84 31004 322.541 1.03E-02 -4.22E-02 2.60E-02 3.27E-01 3.31E-01
123 singlet -67.898373 3.85 31067 321.883 5.70E-03 7.04E-02 -2.87E-02 -2.33E-01 2.45E-01
124 singlet -67.898293 3.85 31085 321.702 6.09E-03 -1.01E-01 -1.14E-01 2.02E-01 2.54E-01
125 singlet -67.897923 3.86 31166 320.863 6.46E-03 -2.27E-01 -5.36E-03 1.28E-01 2.61E-01
126 singlet -67.896989 3.89 31371 318.768 3.77E-03 1.94E-01 -5.55E-03 -4.14E-02 1.98E-01
127 singlet -67.896696 3.90 31436 318.114 5.95E-03 2.17E-01 6.76E-02 -1.03E-01 2.49E-01
128 singlet -67.896370 3.91 31507 317.393 6.72E-03 -2.39E-01 -1.04E-01 -4.66E-02 2.65E-01
129 singlet -67.896013 3.92 31585 316.605 3.32E-02 -4.62E-01 3.61E-01 -3.71E-02 5.88E-01
130 singlet -67.895842 3.92 31623 316.230 1.00E-03 7.29E-02 5.31E-02 4.82E-02 1.02E-01
131 singlet -67.895406 3.93 31719 315.275 5.37E-03 1.25E-01 -1.29E-01 1.53E-01 2.36E-01
132 singlet -67.895259 3.94 31751 314.955 1.18E-02 -3.33E-01 9.41E-02 5.07E-02 3.50E-01
133 singlet -67.894911 3.95 31827 314.199 1.76E-04 2.80E-02 4.87E-03 -3.18E-02 4.26E-02
134 singlet -67.894435 3.96 31932 313.172 1.06E-03 -9.11E-02 -5.20E-02 1.44E-03 1.05E-01
135 singlet -67.894393 3.96 31941 313.082 4.86E-03 -2.20E-01 1.46E-02 3.35E-02 2.23E-01
136 singlet -67.894103 3.97 32004 312.460 1.41E-02 -3.50E-01 -1.30E-02 1.51E-01 3.81E-01
137 singlet -67.893674 3.98 32099 311.542 2.21E-02 -4.70E-01 7.19E-02 -2.32E-02 4.76E-01
138 singlet -67.893534 3.98 32129 311.245 2.47E-03 1.51E-01 4.87E-02 1.27E-02 1.59E-01
139 singlet -67.893116 3.99 32221 310.358 7.89E-03 1.81E-01 -1.56E-01 1.52E-01 2.84E-01
140 singlet -67.892789 4.00 32293 309.669 2.58E-02 4.91E-01 -7.46E-02 -1.29E-01 5.13E-01
141 singlet -67.892728 4.01 32306 309.541 2.47E-03 4.96E-02 4.76E-02 -1.42E-01 1.58E-01
142 singlet -67.891946 4.03 32478 307.904 2.96E-03 -1.68E-01 3.89E-02 3.81E-03 1.73E-01
143 singlet -67.891641 4.04 32545 307.270 2.58E-02 4.74E-01 -1.82E-01 -5.48E-02 5.11E-01
144 singlet -67.891396 4.04 32599 306.765 1.30E-03 1.58E-02 3.13E-02 1.09E-01 1.14E-01
145 singlet -67.891244 4.05 32632 306.451 4.06E-03 5.32E-02 1.58E-01 -1.14E-01 2.02E-01
146 singlet -67.891186 4.05 32645 306.332 8.18E-03 -2.36E-01 -1.58E-01 -3.45E-02 2.87E-01
147 singlet -67.890787 4.06 32732 305.512 1.67E-03 6.51E-02 -9.22E-02 6.40E-02 1.29E-01
148 singlet -67.890701 4.06 32751 305.336 9.78E-03 -2.95E-01 5.36E-02 9.14E-02 3.13E-01
149 singlet -67.890592 4.06 32775 305.112 1.69E-03 6.73E-02 -1.04E-01 -3.89E-02 1.30E-01
150 singlet -67.890424 4.07 32812 304.769 4.64E-03 -2.12E-01 -3.85E-02 4.66E-03 2.15E-01
151 singlet -67.890123 4.08 32878 304.158 3.77E-03 -1.65E-01 -1.14E-02 1.01E-01 1.94E-01
152 singlet -67.889890 4.08 32929 303.685 6.66E-03 2.01E-01 -3.04E-02 -1.58E-01 2.58E-01
153 singlet -67.889343 4.10 33049 302.583 5.08E-03 -1.93E-01 9.86E-02 -5.88E-02 2.24E-01
154 singlet -67.889163 4.10 33089 302.221 4.51E-03 1.25E-01 -1.56E-01 6.79E-02 2.11E-01
155 singlet -67.888834 4.11 33161 301.563 1.60E-02 -3.10E-01 2.34E-01 -8.76E-02 3.98E-01
156 singlet -67.888222 4.13 33295 300.345 2.48E-02 4.23E-01 -3.43E-02 -2.55E-01 4.95E-01
157 singlet -67.888094 4.13 33323 300.092 2.47E-03 -2.56E-02 -2.39E-02 1.52E-01 1.56E-01
158 singlet -67.887964 4.14 33352 299.836 1.28E-02 -3.10E-01 1.15E-01 -1.32E-01 3.56E-01
159 singlet -67.887571 4.15 33438 299.063 2.50E-03 -6.70E-02 4.56E-02 -1.34E-01 1.57E-01
160 singlet -67.886954 4.16 33574 297.856 2.76E-03 1.05E-01 -1.23E-01 -2.54E-02 1.64E-01
161 singlet -67.886647 4.17 33641 297.260 8.77E-03 -1.46E-01 1.21E-01 2.22E-01 2.93E-01
162 singlet -67.886419 4.18 33691 296.819 1.12E-02 2.67E-01 -1.62E-01 -1.10E-01 3.31E-01
163 singlet -67.886119 4.19 33757 296.240 1.00E-02 2.25E-01 1.05E-01 1.89E-01 3.12E-01
164 singlet -67.885802 4.19 33826 295.630 6.26E-02 -6.45E-01 3.56E-02 4.38E-01 7.81E-01
165 singlet -67.885740 4.20 33840 295.512 1.26E-02 2.02E-01 -1.69E-01 -2.31E-01 3.51E-01
166 singlet -67.885562 4.20 33879 295.171 5.03E-03 1.07E-01 1.75E-01 8.10E-02 2.21E-01
167 singlet -67.885169 4.21 33965 294.421 2.93E-03 -8.55E-02 -2.03E-03 -1.45E-01 1.68E-01
168 singlet -67.885088 4.21 33983 294.267 5.47E-03 -1.30E-01 1.46E-01 1.21E-01 2.30E-01
169 singlet -67.884595 4.23 34091 293.332 9.99E-03 -3.38E-02 7.19E-02 -3.00E-01 3.10E-01
170 singlet -67.884479 4.23 34117 293.113 2.87E-02 1.24E-01 -1.36E-01 -4.93E-01 5.27E-01
171 singlet -67.884324 4.23 34151 292.822 1.53E-02 5.85E-02 -2.85E-02 -3.78E-01 3.84E-01
172 singlet -67.883836 4.25 34258 291.907 5.85E-03 -1.79E-01 8.35E-02 1.30E-01 2.37E-01
173 singlet -67.883820 4.25 34261 291.876 4.05E-02 4.08E-01 -1.71E-01 -4.39E-01 6.24E-01
174 singlet -67.883363 4.26 34362 291.025 8.12E-02 7.85E-01 -9.62E-02 -3.89E-01 8.82E-01
175 singlet -67.883020 4.27 34437 290.389 5.54E-03 2.18E-01 5.43E-02 -4.77E-02 2.30E-01
176 singlet -67.882836 4.27 34477 290.047 6.66E-02 7.65E-01 -2.14E-01 6.39E-02 7.97E-01
177 singlet -67.881208 4.32 34835 287.073 8.72E-02 7.75E-01 -4.68E-01 -6.55E-02 9.08E-01
178 singlet -67.880820 4.33 34920 286.374 2.05E-03 1.20E-01 -3.52E-02 -6.04E-02 1.39E-01
179 singlet -67.880324 4.34 35029 285.483 6.59E-04 3.33E-02 -6.75E-02 -2.28E-02 7.87E-02
180 singlet -67.880212 4.35 35053 285.282 6.23E-03 -2.36E-01 3.09E-02 -4.13E-02 2.41E-01
181 singlet -67.879940 4.35 35113 284.798 5.43E-03 2.11E-01 -6.83E-02 3.91E-02 2.25E-01
182 singlet -67.879885 4.35 35125 284.701 7.07E-03 2.46E-01 4.99E-02 5.36E-02 2.57E-01
183 singlet -67.879774 4.36 35149 284.502 2.93E-02 4.76E-01 -1.66E-01 -1.40E-01 5.24E-01
184 singlet -67.879536 4.36 35202 284.080 1.14E-02 -3.04E-01 1.02E-01 6.11E-02 3.26E-01
185 singlet -67.878928 4.38 35335 283.008 2.78E-02 4.53E-01 -3.70E-02 -2.28E-01 5.08E-01
186 singlet -67.878756 4.39 35373 282.706 6.34E-03 2.12E-01 -1.15E-01 -2.41E-02 2.43E-01
187 singlet -67.878407 4.40 35449 282.095 2.16E-03 -9.88E-02 9.32E-02 -3.98E-02 1.41E-01
188 singlet -67.877954 4.41 35549 281.307 8.84E-03 -2.12E-01 -1.56E-01 1.10E-01 2.86E-01
189 singlet -67.877872 4.41 35567 281.163 8.63E-03 3.37E-03 -3.08E-02 2.81E-01 2.82E-01
190 singlet -67.877555 4.42 35636 280.615 1.70E-04 2.84E-02 1.03E-02 -2.56E-02 3.96E-02
191 singlet -67.877403 4.42 35670 280.352 1.82E-02 3.16E-01 2.60E-01 1.68E-02 4.10E-01
192 singlet -67.877113 4.43 35733 279.853 7.27E-04 7.51E-02 3.22E-02 3.09E-03 8.18E-02
193 singlet -67.876984 4.43 35762 279.632 1.52E-03 9.96E-02 -3.81E-03 6.37E-02 1.18E-01
194 singlet -67.876770 4.44 35809 279.265 2.34E-03 -6.59E-02 1.31E-01 -2.50E-03 1.46E-01
195 singlet -67.876376 4.45 35895 278.592 1.45E-02 -2.04E-01 4.66E-02 -2.99E-01 3.65E-01
196 singlet -67.876331 4.45 35905 278.516 2.54E-02 5.73E-02 -1.93E-01 -4.38E-01 4.83E-01
197 singlet -67.876057 4.46 35965 278.050 1.00E-03 4.88E-02 7.29E-02 -3.89E-02 9.60E-02
198 singlet -67.875924 4.46 35994 277.825 8.50E-03 1.40E-01 -1.74E-02 -2.40E-01 2.78E-01
199 singlet -67.875791 4.47 36024 277.599 4.74E-03 -1.46E-01 -5.04E-02 -1.39E-01 2.08E-01
200 singlet -67.875393 4.48 36111 276.927 2.46E-03 -6.59E-02 1.59E-02 1.33E-01 1.49E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.33Osc. strength : 1.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.5628 97a 6.2921 98.91

2 singlet∆E (eV): 0.35Osc. strength : 1.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 97a 6.2921 90.87
94a 5.5460 97a 6.2921 8.45

3 singlet∆E (eV): 0.63Osc. strength : 7.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 97a 6.2921 3.83
94a 5.5460 97a 6.2921 43.85
96a 5.9297 97a 6.2921 8.02
96a 5.9297 98a 7.1555 41.8

4 singlet∆E (eV): 0.69Osc. strength : 2.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 97a 6.2921 2.02
94a 5.5460 97a 6.2921 25.43
96a 5.9297 97a 6.2921 13.45
96a 5.9297 98a 7.1555 56.34
96a 5.9297 99a 7.5171 1.02

5 singlet∆E (eV): 0.83Osc. strength : 9.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 97a 6.2921 2.1
94a 5.5460 97a 6.2921 18.75
96a 5.9297 97a 6.2921 56.85
96a 5.9297 98a 7.1555 1.23
96a 5.9297 99a 7.5171 16.69

6 singlet∆E (eV): 0.98Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 97a 6.2921 31.59
92a 5.0134 97a 6.2921 65.84

7 singlet∆E (eV): 1.03Osc. strength : 3.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 97a 6.2921 15.07
92a 5.0134 97a 6.2921 6.94
94a 5.5460 98a 7.1555 2.71
96a 5.9297 97a 6.2921 10.84
96a 5.9297 99a 7.5171 62.14

8 singlet∆E (eV): 1.06Osc. strength : 1.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.4301 97a 6.2921 2.17
91a 4.8718 97a 6.2921 50.25
92a 5.0134 97a 6.2921 22.72
94a 5.5460 98a 7.1555 1.4
96a 5.9297 97a 6.2921 6.5
96a 5.9297 99a 7.5171 14.84

9 singlet∆E (eV): 1.24Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.5460 98a 7.1555 8.53
95a 5.5628 98a 7.1555 88.25
95a 5.5628 99a 7.5171 2.05

10 singlet∆E (eV): 1.25Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.5460 98a 7.1555 85.54
95a 5.5628 98a 7.1555 8.91
96a 5.9297 99a 7.5171 3.57

11 singlet∆E (eV): 1.27Osc. strength : 3.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 98a 7.1555 96.49
93a 5.5177 99a 7.5171 2.24

12 singlet∆E (eV): 1.29Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.4301 97a 6.2921 3.63
90a 4.5419 97a 6.2921 93.23

13 singlet∆E (eV): 1.42Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 97a 6.2921 39.78
89a 4.4301 97a 6.2921 56.82

14 singlet∆E (eV): 1.45Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 97a 6.2921 2.19
88a 4.3942 97a 6.2921 58.03
89a 4.4301 97a 6.2921 32.16
90a 4.5419 97a 6.2921 3.66
92a 5.0134 97a 6.2921 1.48

15 singlet∆E (eV): 1.57Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 97a 6.2921 42.69
87a 4.2950 97a 6.2921 52.52
89a 4.4301 97a 6.2921 3.01

16 singlet∆E (eV): 1.59Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 98a 7.1555 3.04
93a 5.5177 99a 7.5171 3.31
94a 5.5460 99a 7.5171 82.54
95a 5.5628 99a 7.5171 9.96

17 singlet∆E (eV): 1.61Osc. strength : 5.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.5460 99a 7.5171 9.84
95a 5.5628 98a 7.1555 2.4
95a 5.5628 99a 7.5171 86.99

18 singlet∆E (eV): 1.65Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 97a 6.2921 55.62
87a 4.2950 97a 6.2921 41.27

19 singlet∆E (eV): 1.65Osc. strength : 5.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 98a 7.1555 2.42
93a 5.5177 99a 7.5171 92.51
94a 5.5460 99a 7.5171 3.6

20 singlet∆E (eV): 1.68Osc. strength : 1.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 97a 6.2921 98.08

21 singlet∆E (eV): 1.75Osc. strength : 6.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 98a 7.1555 1.34
92a 5.0134 98a 7.1555 93.92
94a 5.5460 99a 7.5171 2.53

22 singlet∆E (eV): 1.88Osc. strength : 2.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 98a 7.1555 95.85
92a 5.0134 98a 7.1555 1.37
92a 5.0134 99a 7.5171 2.15

23 singlet∆E (eV): 1.96Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.5460 100a 8.4128 2.75
96a 5.9297 100a 8.4128 95.72

24 singlet∆E (eV): 2.11Osc. strength : 3.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.4301 98a 7.1555 1.01
91a 4.8718 98a 7.1555 2.1
91a 4.8718 99a 7.5171 2.01
92a 5.0134 99a 7.5171 93.03

25 singlet∆E (eV): 2.16Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.5460 101a 8.6276 4.06
94a 5.5460 102a 8.8750 1.06
96a 5.9297 101a 8.6276 91.76

26 singlet∆E (eV): 2.21Osc. strength : 2.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.5419 98a 7.1555 88.35
91a 4.8718 99a 7.5171 7.99
92a 5.0134 99a 7.5171 1.21

27 singlet∆E (eV): 2.22Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.5460 100a 8.4128 1
95a 5.5628 100a 8.4128 76.62
95a 5.5628 102a 8.8750 10.31
95a 5.5628 103a 8.9216 9.19

28 singlet∆E (eV): 2.24Osc. strength : 6.30E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.4301 98a 7.1555 5.88
90a 4.5419 98a 7.1555 8.32
91a 4.8718 99a 7.5171 81.82
92a 5.0134 99a 7.5171 1.78

29 singlet∆E (eV): 2.30Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 102a 8.8750 1.26
93a 5.5177 100a 8.4128 1.55
93a 5.5177 102a 8.8750 1.16
94a 5.5460 100a 8.4128 24.35
94a 5.5460 101a 8.6276 1.05
94a 5.5460 102a 8.8750 1.97
94a 5.5460 103a 8.9216 11.45
95a 5.5628 100a 8.4128 1.3
96a 5.9297 100a 8.4128 1.93
96a 5.9297 102a 8.8750 42.42

30 singlet∆E (eV): 2.30Osc. strength : 4.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 98a 7.1555 2.13
89a 4.4301 98a 7.1555 87.52
90a 4.5419 99a 7.5171 1.08
91a 4.8718 99a 7.5171 6.23

31 singlet∆E (eV): 2.33Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 101a 8.6276 26.99
93a 5.5177 102a 8.8750 19.04
93a 5.5177 103a 8.9216 19.28
94a 5.5460 100a 8.4128 1.09
94a 5.5460 101a 8.6276 4.8
94a 5.5460 102a 8.8750 9.71
94a 5.5460 103a 8.9216 2.7
96a 5.9297 103a 8.9216 9.15

32 singlet∆E (eV): 2.36Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 98a 7.1555 1.88
92a 5.0134 103a 8.9216 1.22
93a 5.5177 101a 8.6276 8.43
93a 5.5177 102a 8.8750 8.57
93a 5.5177 103a 8.9216 5.6
94a 5.5460 100a 8.4128 3.1
94a 5.5460 102a 8.8750 7.41
94a 5.5460 103a 8.9216 1.46
96a 5.9297 101a 8.6276 2.66
96a 5.9297 102a 8.8750 18.78

33 singlet∆E (eV): 2.37Osc. strength : 3.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 98a 7.1555 92.1
89a 4.4301 98a 7.1555 2.04
90a 4.5419 99a 7.5171 2.43

34 singlet∆E (eV): 2.38Osc. strength : 7.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 100a 8.4128 3.33
94a 5.5460 100a 8.4128 59.3
94a 5.5460 102a 8.8750 4.59
94a 5.5460 103a 8.9216 3.47
96a 5.9297 102a 8.8750 10.12
96a 5.9297 103a 8.9216 13.48

35 singlet∆E (eV): 2.41Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.5628 100a 8.4128 19.91
95a 5.5628 102a 8.8750 36.38
95a 5.5628 103a 8.9216 36.44
95a 5.5628 105a 9.2130 1.96
96a 5.9297 103a 8.9216 1.29

36 singlet∆E (eV): 2.46Osc. strength : 1.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 98a 7.1555 1.33
87a 4.2950 98a 7.1555 94.61

37 singlet∆E (eV): 2.49Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 100a 8.4128 64.92
94a 5.5460 100a 8.4128 6.16
96a 5.9297 104a 9.0162 26.69

38 singlet∆E (eV): 2.49Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 100a 8.4128 27.8
96a 5.9297 104a 9.0162 69.17

39 singlet∆E (eV): 2.54Osc. strength : 3.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 98a 7.1555 1.35
86a 4.2044 98a 7.1555 92.39
87a 4.2950 98a 7.1555 1.84
88a 4.3942 99a 7.5171 1.12
90a 4.5419 99a 7.5171 2

40 singlet∆E (eV): 2.57Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 101a 8.6276 21.21
93a 5.5177 102a 8.8750 11.42
93a 5.5177 103a 8.9216 11.42
94a 5.5460 101a 8.6276 44.08
94a 5.5460 102a 8.8750 2.25
94a 5.5460 103a 8.9216 1.69
95a 5.5628 101a 8.6276 2.33

41 singlet∆E (eV): 2.58Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 98a 7.1555 3.18
86a 4.2044 98a 7.1555 1.47
88a 4.3942 98a 7.1555 1.7
89a 4.4301 98a 7.1555 1.9
90a 4.5419 99a 7.5171 85.32
93a 5.5177 101a 8.6276 1.71
94a 5.5460 101a 8.6276 1.97

42 singlet∆E (eV): 2.59Osc. strength : 2.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.5419 99a 7.5171 3.94
93a 5.5177 101a 8.6276 38.32
93a 5.5177 102a 8.8750 5.63
93a 5.5177 103a 8.9216 5.1
94a 5.5460 101a 8.6276 37.38
96a 5.9297 101a 8.6276 1.87
96a 5.9297 102a 8.8750 3.1
96a 5.9297 103a 8.9216 1.13

43 singlet∆E (eV): 2.62Osc. strength : 1.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 3.1832 97a 6.2921 1.77
85a 4.1174 98a 7.1555 83.1
86a 4.2044 98a 7.1555 2.9
86a 4.2044 99a 7.5171 1.05
88a 4.3942 99a 7.5171 4.5
89a 4.4301 99a 7.5171 2.31
90a 4.5419 99a 7.5171 2.97

44 singlet∆E (eV): 2.63Osc. strength : 6.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.1008 97a 6.2921 5.89
84a 3.1832 97a 6.2921 90.97
85a 4.1174 98a 7.1555 1.69

45 singlet∆E (eV): 2.66Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.1008 97a 6.2921 1.75
89a 4.4301 99a 7.5171 17.36
94a 5.5460 101a 8.6276 2.9
94a 5.5460 103a 8.9216 1.45
95a 5.5628 101a 8.6276 60.77
96a 5.9297 105a 9.2130 10.19

46 singlet∆E (eV): 2.66Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.1008 97a 6.2921 2.35
89a 4.4301 99a 7.5171 11.4
94a 5.5460 103a 8.9216 3.96
94a 5.5460 104a 9.0162 1.3
95a 5.5628 101a 8.6276 30.72
96a 5.9297 102a 8.8750 1.96
96a 5.9297 105a 9.2130 40.25

47 singlet∆E (eV): 2.67Osc. strength : 3.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 97a 6.2921 2.85
83a 3.1008 97a 6.2921 9.7
85a 4.1174 98a 7.1555 1.65
89a 4.4301 99a 7.5171 45.97
94a 5.5460 103a 8.9216 2.92
95a 5.5628 101a 8.6276 3.1
96a 5.9297 102a 8.8750 1.22
96a 5.9297 105a 9.2130 26.09

48 singlet∆E (eV): 2.67Osc. strength : 9.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 97a 6.2921 15.83
83a 3.1008 97a 6.2921 58.91
84a 3.1832 97a 6.2921 4.98
85a 4.1174 98a 7.1555 1.11
89a 4.4301 99a 7.5171 17.62

49 singlet∆E (eV): 2.72Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 106a 9.3428 1.19
96a 5.9297 106a 9.3428 94.86

50 singlet∆E (eV): 2.74Osc. strength : 2.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 98a 7.1555 3.99
88a 4.3942 99a 7.5171 91.41
89a 4.4301 99a 7.5171 2.22

51 singlet∆E (eV): 2.77Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 107a 9.3973 1.28
94a 5.5460 102a 8.8750 1
96a 5.9297 107a 9.3973 91.03
96a 5.9297 108a 9.4791 3.44

52 singlet∆E (eV): 2.81Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 99a 7.5171 19.52
92a 5.0134 100a 8.4128 4.9
92a 5.0134 103a 8.9216 3.17
93a 5.5177 102a 8.8750 3.73
94a 5.5460 102a 8.8750 41.16
96a 5.9297 103a 8.9216 21.29
96a 5.9297 107a 9.3973 1.18

53 singlet∆E (eV): 2.82Osc. strength : 4.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 99a 7.5171 77.23
94a 5.5460 102a 8.8750 10.73
96a 5.9297 103a 8.9216 5.59

54 singlet∆E (eV): 2.84Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 97a 6.2921 78.31
83a 3.1008 97a 6.2921 20.59

55 singlet∆E (eV): 2.85Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 100a 8.4128 6.34
92a 5.0134 102a 8.8750 4.51
93a 5.5177 103a 8.9216 4.4
94a 5.5460 103a 8.9216 46.9
96a 5.9297 102a 8.8750 16.01
96a 5.9297 105a 9.2130 13.71
96a 5.9297 108a 9.4791 1.74

56 singlet∆E (eV): 2.88Osc. strength : 9.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 100a 8.4128 83.59
94a 5.5460 102a 8.8750 2.98
94a 5.5460 103a 8.9216 3.93
96a 5.9297 108a 9.4791 1.82

57 singlet∆E (eV): 2.91Osc. strength : 1.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 99a 7.5171 1.62
86a 4.2044 99a 7.5171 95.33

58 singlet∆E (eV): 2.91Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.5460 102a 8.8750 1.66
94a 5.5460 103a 8.9216 1.72
94a 5.5460 104a 9.0162 2.15
94a 5.5460 105a 9.2130 15.79
96a 5.9297 107a 9.3973 2.52
96a 5.9297 108a 9.4791 64.97
96a 5.9297 109a 9.5985 3.58
96a 5.9297 110a 9.6260 2.05

59 singlet∆E (eV): 2.94Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.5628 102a 8.8750 1.17
95a 5.5628 104a 9.0162 70.11
95a 5.5628 105a 9.2130 21.55
95a 5.5628 108a 9.4791 2.95

60 singlet∆E (eV): 2.97Osc. strength : 4.19E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 100a 8.4128 88.73
94a 5.5460 104a 9.0162 6.22

61 singlet∆E (eV): 2.99Osc. strength : 3.49E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 99a 7.5171 79.15
86a 4.2044 99a 7.5171 1.61
94a 5.5460 104a 9.0162 14.44

62 singlet∆E (eV): 2.99Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 99a 7.5171 17.25
91a 4.8718 100a 8.4128 5.67
93a 5.5177 104a 9.0162 1.93
94a 5.5460 104a 9.0162 64.79
96a 5.9297 105a 9.2130 3.09
96a 5.9297 108a 9.4791 1.21

63 singlet∆E (eV): 3.01Osc. strength : 4.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 102a 8.8750 16.66
93a 5.5177 103a 8.9216 4.96
93a 5.5177 104a 9.0162 42.37
93a 5.5177 105a 9.2130 19.42
93a 5.5177 107a 9.3973 1.25
93a 5.5177 108a 9.4791 2.44
94a 5.5460 105a 9.2130 1.49
95a 5.5628 102a 8.8750 2.62

64 singlet∆E (eV): 3.02Osc. strength : 2.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 102a 8.8750 1.55
93a 5.5177 104a 9.0162 1.56
94a 5.5460 102a 8.8750 1.08
95a 5.5628 102a 8.8750 45.22
95a 5.5628 103a 8.9216 39.79
95a 5.5628 104a 9.0162 3.72
95a 5.5628 105a 9.2130 2.34

65 singlet∆E (eV): 3.04Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 101a 8.6276 10.17
94a 5.5460 105a 9.2130 2.83
96a 5.9297 108a 9.4791 6.77
96a 5.9297 109a 9.5985 74.06

66 singlet∆E (eV): 3.07Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 101a 8.6276 81.74
96a 5.9297 108a 9.4791 2.24
96a 5.9297 109a 9.5985 7.91

67 singlet∆E (eV): 3.09Osc. strength : 2.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 102a 8.8750 25.53
93a 5.5177 103a 8.9216 39.73
93a 5.5177 104a 9.0162 26.23
94a 5.5460 102a 8.8750 1.91
94a 5.5460 103a 8.9216 3.13
94a 5.5460 104a 9.0162 1.75

68 singlet∆E (eV): 3.14Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.5628 103a 8.9216 2.09
95a 5.5628 104a 9.0162 6.13
95a 5.5628 105a 9.2130 14.03
95a 5.5628 108a 9.4791 2.77
96a 5.9297 108a 9.4791 2.62
96a 5.9297 110a 9.6260 65.51

69 singlet∆E (eV): 3.15Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.5628 103a 8.9216 6.61
95a 5.5628 104a 9.0162 16.5
95a 5.5628 105a 9.2130 38.9
95a 5.5628 108a 9.4791 7.54
96a 5.9297 110a 9.6260 24.31

70 singlet∆E (eV): 3.16Osc. strength : 2.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 102a 8.8750 1.78
93a 5.5177 103a 8.9216 4.51
93a 5.5177 104a 9.0162 22.48
93a 5.5177 105a 9.2130 41.52
93a 5.5177 107a 9.3973 1.98
93a 5.5177 108a 9.4791 12.78
93a 5.5177 109a 9.5985 1.41
94a 5.5460 104a 9.0162 1.56
94a 5.5460 105a 9.2130 6.46
94a 5.5460 108a 9.4791 1.38

71 singlet∆E (eV): 3.18Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.4301 101a 8.6276 1.02
91a 4.8718 101a 8.6276 79.63
92a 5.0134 102a 8.8750 1.11
92a 5.0134 103a 8.9216 1.49
94a 5.5460 105a 9.2130 5.97
94a 5.5460 106a 9.3428 1.32
96a 5.9297 108a 9.4791 1.45
96a 5.9297 109a 9.5985 1.66

72 singlet∆E (eV): 3.19Osc. strength : 3.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.4547 97a 6.2921 98.27

73 singlet∆E (eV): 3.19Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 101a 8.6276 12.15
93a 5.5177 105a 9.2130 6.18
93a 5.5177 106a 9.3428 1.52
94a 5.5460 105a 9.2130 41.18
94a 5.5460 106a 9.3428 17.23
96a 5.9297 108a 9.4791 6.46
96a 5.9297 109a 9.5985 4.5
96a 5.9297 110a 9.6260 1.99

74 singlet∆E (eV): 3.22Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 106a 9.3428 1.09
93a 5.5177 105a 9.2130 1.45
93a 5.5177 106a 9.3428 5.46
94a 5.5460 105a 9.2130 12.44
94a 5.5460 106a 9.3428 63.67
94a 5.5460 107a 9.3973 2.09
95a 5.5628 106a 9.3428 1.68
96a 5.9297 108a 9.4791 2.25
96a 5.9297 109a 9.5985 3.5

75 singlet∆E (eV): 3.27Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 100a 8.4128 14.87
88a 4.3942 100a 8.4128 2.62
90a 4.5419 100a 8.4128 64.93
94a 5.5460 107a 9.3973 8.95
94a 5.5460 108a 9.4791 1.37

76 singlet∆E (eV): 3.28Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 100a 8.4128 1.67
90a 4.5419 100a 8.4128 10.07
91a 4.8718 107a 9.3973 1.35
93a 5.5177 107a 9.3973 5.54
94a 5.5460 106a 9.3428 1.6
94a 5.5460 107a 9.3973 61.44
94a 5.5460 108a 9.4791 6.81
94a 5.5460 110a 9.6260 1.05
95a 5.5628 107a 9.3973 1.08
96a 5.9297 111a 9.8286 2.83

77 singlet∆E (eV): 3.30Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.5460 106a 9.3428 1.63
95a 5.5628 106a 9.3428 93.29
95a 5.5628 107a 9.3973 1.27

78 singlet∆E (eV): 3.32Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 101a 8.6276 1.21
91a 4.8718 103a 8.9216 9.28
92a 5.0134 102a 8.8750 49.48
92a 5.0134 103a 8.9216 5
94a 5.5460 103a 8.9216 5.9
96a 5.9297 111a 9.8286 22.68

79 singlet∆E (eV): 3.33Osc. strength : 7.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 102a 8.8750 2.32
91a 4.8718 103a 8.9216 1.9
92a 5.0134 102a 8.8750 12.16
92a 5.0134 103a 8.9216 7.84
94a 5.5460 107a 9.3973 3.48
95a 5.5628 107a 9.3973 1.81
96a 5.9297 111a 9.8286 61.91

80 singlet∆E (eV): 3.35Osc. strength : 7.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 103a 8.9216 1.06
93a 5.5177 106a 9.3428 85.86
94a 5.5460 106a 9.3428 8.03

81 singlet∆E (eV): 3.35Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.5419 100a 8.4128 1.01
91a 4.8718 101a 8.6276 1.57
91a 4.8718 102a 8.8750 22.82
91a 4.8718 103a 8.9216 3.38
92a 5.0134 102a 8.8750 7.86
92a 5.0134 103a 8.9216 36.86
93a 5.5177 106a 9.3428 1.85
94a 5.5460 102a 8.8750 3.23
94a 5.5460 105a 9.2130 2.55
94a 5.5460 107a 9.3973 2.52

82 singlet∆E (eV): 3.36Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.5628 107a 9.3973 83.24
95a 5.5628 108a 9.4791 8.18
95a 5.5628 110a 9.6260 1.27
96a 5.9297 111a 9.8286 3.03

83 singlet∆E (eV): 3.38Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 100a 8.4128 2.54
89a 4.4301 100a 8.4128 1.1
91a 4.8718 102a 8.8750 2.75
91a 4.8718 103a 8.9216 1.01
91a 4.8718 104a 9.0162 1.04
92a 5.0134 103a 8.9216 5.51
92a 5.0134 105a 9.2130 6.03
93a 5.5177 108a 9.4791 3.84
94a 5.5460 107a 9.3973 5.22
94a 5.5460 108a 9.4791 52.08

84 singlet∆E (eV): 3.40Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 100a 8.4128 1.65
86a 4.2044 100a 8.4128 5.62
87a 4.2950 100a 8.4128 35.73
88a 4.3942 100a 8.4128 4.42
89a 4.4301 100a 8.4128 23.04
90a 4.5419 100a 8.4128 3.88
94a 5.5460 108a 9.4791 2.32
96a 5.9297 112a 9.9506 17.43

85 singlet∆E (eV): 3.41Osc. strength : 2.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 105a 9.2130 1.49
93a 5.5177 107a 9.3973 82.87
93a 5.5177 108a 9.4791 3.08
94a 5.5460 107a 9.3973 7.61
96a 5.9297 112a 9.9506 1.53

86 singlet∆E (eV): 3.41Osc. strength : 9.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 100a 8.4128 6.41
89a 4.4301 100a 8.4128 4.37
92a 5.0134 105a 9.2130 1.07
93a 5.5177 107a 9.3973 2.17
94a 5.5460 108a 9.4791 3.07
96a 5.9297 112a 9.9506 75.95

87 singlet∆E (eV): 3.44Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 101a 8.6276 3.05
89a 4.4301 101a 8.6276 42.39
90a 4.5419 101a 8.6276 44.38
91a 4.8718 101a 8.6276 1.59

88 singlet∆E (eV): 3.47Osc. strength : 5.52E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 100a 8.4128 3.07
93a 5.5177 108a 9.4791 1.03
95a 5.5628 105a 9.2130 13.97
95a 5.5628 106a 9.3428 1.26
95a 5.5628 107a 9.3973 7.38
95a 5.5628 108a 9.4791 66.2

89 singlet∆E (eV): 3.48Osc. strength : 2.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 100a 8.4128 1.68
86a 4.2044 100a 8.4128 8.55
87a 4.2950 100a 8.4128 5.73
88a 4.3942 100a 8.4128 43.23
89a 4.4301 100a 8.4128 6.58
90a 4.5419 100a 8.4128 9.9
92a 5.0134 104a 9.0162 3.72
93a 5.5177 105a 9.2130 1.06
93a 5.5177 108a 9.4791 7.33
93a 5.5177 110a 9.6260 1.1

90 singlet∆E (eV): 3.49Osc. strength : 5.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 100a 8.4128 1.42
88a 4.3942 100a 8.4128 4.69
91a 4.8718 105a 9.2130 2.49
92a 5.0134 103a 8.9216 1.2
92a 5.0134 104a 9.0162 75.79
93a 5.5177 108a 9.4791 2.21
94a 5.5460 105a 9.2130 1.89
94a 5.5460 108a 9.4791 1.55

91 singlet∆E (eV): 3.49Osc. strength : 3.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 100a 8.4128 5.02
89a 4.4301 100a 8.4128 1.67
90a 4.5419 100a 8.4128 1.32
92a 5.0134 104a 9.0162 6.48
93a 5.5177 105a 9.2130 14.51
93a 5.5177 108a 9.4791 55.46
94a 5.5460 108a 9.4791 3.84

92 singlet∆E (eV): 3.52Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 102a 8.8750 2.92
91a 4.8718 104a 9.0162 5.7
92a 5.0134 105a 9.2130 3.12
94a 5.5460 109a 9.5985 6.83
94a 5.5460 110a 9.6260 2.98
95a 5.5628 110a 9.6260 1.52
96a 5.9297 113a 10.0576 65.57

93 singlet∆E (eV): 3.53Osc. strength : 8.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 100a 8.4128 5.08
88a 4.3942 100a 8.4128 6.82
88a 4.3942 101a 8.6276 2.14
89a 4.4301 100a 8.4128 23.66
90a 4.5419 100a 8.4128 1.34
90a 4.5419 101a 8.6276 4.81
91a 4.8718 102a 8.8750 8.87
91a 4.8718 103a 8.9216 1.26
91a 4.8718 104a 9.0162 1.16
92a 5.0134 102a 8.8750 1.31

94 singlet∆E (eV): 3.54Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 100a 8.4128 1.08
87a 4.2950 100a 8.4128 7.3
88a 4.3942 100a 8.4128 10.29
88a 4.3942 101a 8.6276 7.82
89a 4.4301 100a 8.4128 26.8
89a 4.4301 101a 8.6276 5.54
90a 4.5419 100a 8.4128 1.41
90a 4.5419 101a 8.6276 10.75
91a 4.8718 102a 8.8750 10.05
91a 4.8718 103a 8.9216 2.04

95 singlet∆E (eV): 3.54Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 100a 8.4128 1.26
88a 4.3942 101a 8.6276 4.01
89a 4.4301 101a 8.6276 3.88
89a 4.4301 102a 8.8750 1.28
90a 4.5419 101a 8.6276 3.32
91a 4.8718 102a 8.8750 20.84
91a 4.8718 103a 8.9216 8.51
91a 4.8718 104a 9.0162 2.01
92a 5.0134 102a 8.8750 2.18
92a 5.0134 103a 8.9216 12.41

96 singlet∆E (eV): 3.54Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 100a 8.4128 3.24
88a 4.3942 100a 8.4128 1.92
88a 4.3942 101a 8.6276 13.91
89a 4.4301 100a 8.4128 4.64
89a 4.4301 101a 8.6276 15.9
90a 4.5419 101a 8.6276 15.03
94a 5.5460 110a 9.6260 18.65
95a 5.5628 109a 9.5985 1.41
95a 5.5628 110a 9.6260 11.59
96a 5.9297 113a 10.0576 1.02

97 singlet∆E (eV): 3.56Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 100a 8.4128 1.21
88a 4.3942 101a 8.6276 2.6
90a 4.5419 101a 8.6276 1.57
91a 4.8718 104a 9.0162 2.86
92a 5.0134 105a 9.2130 1.52
94a 5.5460 108a 9.4791 3.64
94a 5.5460 109a 9.5985 2.77
94a 5.5460 110a 9.6260 3.98
95a 5.5628 109a 9.5985 9.07
95a 5.5628 110a 9.6260 51.06

98 singlet∆E (eV): 3.57Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 3.1832 98a 7.1555 1.31
89a 4.4301 101a 8.6276 2.29
91a 4.8718 103a 8.9216 4.73
91a 4.8718 104a 9.0162 20.43
92a 5.0134 102a 8.8750 2.03
92a 5.0134 103a 8.9216 1.67
92a 5.0134 105a 9.2130 6.22
94a 5.5460 108a 9.4791 5.01
94a 5.5460 109a 9.5985 24.08
94a 5.5460 110a 9.6260 4.5

99 singlet∆E (eV): 3.57Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 98a 7.1555 4.79
83a 3.1008 98a 7.1555 15.23
84a 3.1832 98a 7.1555 76.74

100 singlet∆E (eV): 3.58Osc. strength : 3.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 100a 8.4128 17.46
87a 4.2950 100a 8.4128 2.25
88a 4.3942 100a 8.4128 5.24
91a 4.8718 104a 9.0162 1.9
93a 5.5177 105a 9.2130 3.16
93a 5.5177 109a 9.5985 9.27
93a 5.5177 110a 9.6260 35.94
93a 5.5177 111a 9.8286 3.42
93a 5.5177 115a 10.3705 1.67
94a 5.5460 109a 9.5985 5.4

101 singlet∆E (eV): 3.58Osc. strength : 6.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 98a 7.1555 18.69
83a 3.1008 98a 7.1555 53.38
84a 3.1832 98a 7.1555 17.89
86a 4.2044 100a 8.4128 2.01
91a 4.8718 104a 9.0162 2.7
94a 5.5460 109a 9.5985 1.36

102 singlet∆E (eV): 3.59Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 98a 7.1555 1.64
83a 3.1008 98a 7.1555 4.43
84a 3.1832 98a 7.1555 1.41
86a 4.2044 100a 8.4128 21.63
88a 4.3942 100a 8.4128 2.45
89a 4.4301 100a 8.4128 1.04
91a 4.8718 104a 9.0162 28.56
94a 5.5460 109a 9.5985 25.37
95a 5.5628 109a 9.5985 3.07

103 singlet∆E (eV): 3.59Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 100a 8.4128 1.11
86a 4.2044 100a 8.4128 30.16
87a 4.2950 100a 8.4128 3.64
88a 4.3942 100a 8.4128 1.61
91a 4.8718 104a 9.0162 10.98
93a 5.5177 105a 9.2130 1.14
93a 5.5177 109a 9.5985 9.72
93a 5.5177 110a 9.6260 19.21
93a 5.5177 111a 9.8286 1.91
93a 5.5177 115a 10.3705 1

104 singlet∆E (eV): 3.61Osc. strength : 5.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.5419 102a 8.8750 1.56
91a 4.8718 102a 8.8750 15.88
91a 4.8718 103a 8.9216 56.99
91a 4.8718 104a 9.0162 2.46
92a 5.0134 102a 8.8750 7.38
92a 5.0134 103a 8.9216 4.08
92a 5.0134 104a 9.0162 1.36
94a 5.5460 109a 9.5985 2.77

105 singlet∆E (eV): 3.62Osc. strength : 2.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 101a 8.6276 1.2
93a 5.5177 109a 9.5985 2.56
93a 5.5177 110a 9.6260 3.44
94a 5.5460 109a 9.5985 2.7
94a 5.5460 110a 9.6260 1.22
95a 5.5628 105a 9.2130 1.49
95a 5.5628 109a 9.5985 71.07
95a 5.5628 110a 9.6260 7.49
95a 5.5628 111a 9.8286 2.29

106 singlet∆E (eV): 3.62Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 109a 9.5985 62.17
93a 5.5177 110a 9.6260 18.68
94a 5.5460 109a 9.5985 2.82
94a 5.5460 110a 9.6260 1.59
95a 5.5628 109a 9.5985 3.76
95a 5.5628 110a 9.6260 1.08

107 singlet∆E (eV): 3.66Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 101a 8.6276 5.44
88a 4.3942 101a 8.6276 51.46
88a 4.3942 103a 8.9216 1.04
89a 4.4301 101a 8.6276 17.92
90a 4.5419 101a 8.6276 9.75
90a 4.5419 102a 8.8750 5.95
90a 4.5419 103a 8.9216 1.07
95a 5.5628 109a 9.5985 2.37

108 singlet∆E (eV): 3.69Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 104a 9.0162 8.37
91a 4.8718 105a 9.2130 1.63
91a 4.8718 106a 9.3428 2.04
91a 4.8718 108a 9.4791 2.09
92a 5.0134 104a 9.0162 1.13
92a 5.0134 105a 9.2130 47.59
92a 5.0134 106a 9.3428 20.7
92a 5.0134 107a 9.3973 1.19
94a 5.5460 108a 9.4791 1.77
94a 5.5460 109a 9.5985 1.65

109 singlet∆E (eV): 3.71Osc. strength : 7.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.4301 102a 8.8750 1.93
90a 4.5419 102a 8.8750 4.86
90a 4.5419 103a 8.9216 6.05
92a 5.0134 105a 9.2130 10.27
92a 5.0134 106a 9.3428 12.65
92a 5.0134 108a 9.4791 1.53
96a 5.9297 114a 10.2652 42.27
96a 5.9297 115a 10.3705 1.85

110 singlet∆E (eV): 3.72Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 104a 9.0162 1.44
91a 4.8718 106a 9.3428 7.19
92a 5.0134 105a 9.2130 7.52
92a 5.0134 106a 9.3428 46.51
94a 5.5460 111a 9.8286 1.03
94a 5.5460 113a 10.0576 1.62
96a 5.9297 114a 10.2652 22.33
96a 5.9297 116a 10.4385 1.39

111 singlet∆E (eV): 3.73Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 102a 8.8750 3.26
88a 4.3942 103a 8.9216 3.65
89a 4.4301 102a 8.8750 4.28
89a 4.4301 103a 8.9216 5.78
90a 4.5419 102a 8.8750 30.53
90a 4.5419 103a 8.9216 20.45
92a 5.0134 106a 9.3428 1.57
95a 5.5628 113a 10.0576 1.31
96a 5.9297 114a 10.2652 16.09
96a 5.9297 115a 10.3705 1.19

112 singlet∆E (eV): 3.75Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0546 97a 6.2921 1.85
82a 2.8806 98a 7.1555 4.34
83a 3.1008 98a 7.1555 1.35
85a 4.1174 100a 8.4128 69.77
86a 4.2044 100a 8.4128 1.76
87a 4.2950 100a 8.4128 1.36
88a 4.3942 100a 8.4128 2.28
88a 4.3942 102a 8.8750 2.18
90a 4.5419 103a 8.9216 1.93
91a 4.8718 105a 9.2130 3.41

113 singlet∆E (eV): 3.75Osc. strength : 6.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 98a 7.1555 63.04
83a 3.1008 98a 7.1555 20.59
84a 3.1832 99a 7.5171 4.12
85a 4.1174 100a 8.4128 7.71

114 singlet∆E (eV): 3.76Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 98a 7.1555 3.04
83a 3.1008 98a 7.1555 1.02
85a 4.1174 100a 8.4128 7.52
88a 4.3942 101a 8.6276 1.27
88a 4.3942 102a 8.8750 2.4
88a 4.3942 103a 8.9216 1.86
89a 4.4301 102a 8.8750 1.28
90a 4.5419 102a 8.8750 4.11
90a 4.5419 103a 8.9216 4.25
91a 4.8718 105a 9.2130 19.17

115 singlet∆E (eV): 3.77Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 100a 8.4128 2.05
88a 4.3942 102a 8.8750 2.3
88a 4.3942 103a 8.9216 1.61
90a 4.5419 102a 8.8750 3.03
90a 4.5419 103a 8.9216 3.08
91a 4.8718 105a 9.2130 14.21
91a 4.8718 107a 9.3973 3.72
91a 4.8718 108a 9.4791 1.72
92a 5.0134 104a 9.0162 1.55
92a 5.0134 107a 9.3973 52.67

116 singlet∆E (eV): 3.78Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0546 97a 6.2921 1.31
88a 4.3942 101a 8.6276 2.49
88a 4.3942 102a 8.8750 7.29
88a 4.3942 103a 8.9216 5.62
89a 4.4301 102a 8.8750 2.31
90a 4.5419 102a 8.8750 12.73
90a 4.5419 103a 8.9216 7.9
91a 4.8718 105a 9.2130 17.9
92a 5.0134 107a 9.3973 1.03
92a 5.0134 108a 9.4791 2.68

117 singlet∆E (eV): 3.78Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 102a 8.8750 4.3
89a 4.4301 102a 8.8750 1.83
90a 4.5419 103a 8.9216 8.58
91a 4.8718 105a 9.2130 7.84
92a 5.0134 108a 9.4791 2.21
95a 5.5628 109a 9.5985 2.12
95a 5.5628 111a 9.8286 12.88
95a 5.5628 112a 9.9506 3.03
95a 5.5628 113a 10.0576 21.47
95a 5.5628 114a 10.2652 8.01

118 singlet∆E (eV): 3.80Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0546 97a 6.2921 74.38
94a 5.5460 111a 9.8286 6.61
96a 5.9297 115a 10.3705 3.1
96a 5.9297 116a 10.4385 2.29
96a 5.9297 119a 10.6420 1.45

119 singlet∆E (eV): 3.81Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0546 97a 6.2921 4.24
88a 4.3942 102a 8.8750 1
90a 4.5419 103a 8.9216 1.52
91a 4.8718 106a 9.3428 1.43
92a 5.0134 107a 9.3973 5.76
94a 5.5460 109a 9.5985 1.09
94a 5.5460 110a 9.6260 3.93
94a 5.5460 111a 9.8286 31.11
94a 5.5460 114a 10.2652 1.17
96a 5.9297 114a 10.2652 3.11

120 singlet∆E (eV): 3.83Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 101a 8.6276 7.22
86a 4.2044 101a 8.6276 12.83
87a 4.2950 101a 8.6276 61.64
89a 4.4301 102a 8.8750 2.07
90a 4.5419 101a 8.6276 4.28
90a 4.5419 102a 8.8750 1.06
90a 4.5419 103a 8.9216 1.53
91a 4.8718 106a 9.3428 1.16
96a 5.9297 116a 10.4385 1.05

121 singlet∆E (eV): 3.83Osc. strength : 8.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0546 97a 6.2921 6.5
87a 4.2950 101a 8.6276 3.16
91a 4.8718 105a 9.2130 1.64
91a 4.8718 106a 9.3428 27.15
92a 5.0134 106a 9.3428 1.69
94a 5.5460 110a 9.6260 1.41
94a 5.5460 111a 9.8286 7.81
94a 5.5460 112a 9.9506 1.53
94a 5.5460 113a 10.0576 9.05
95a 5.5628 111a 9.8286 1.15

122 singlet∆E (eV): 3.84Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0546 97a 6.2921 1.97
91a 4.8718 106a 9.3428 46.03
92a 5.0134 106a 9.3428 7.69
93a 5.5177 111a 9.8286 4.61
94a 5.5460 111a 9.8286 4.64
94a 5.5460 113a 10.0576 2.65
95a 5.5628 111a 9.8286 5.88
96a 5.9297 115a 10.3705 1.02
96a 5.9297 116a 10.4385 7.92
96a 5.9297 117a 10.4954 2.9

123 singlet∆E (eV): 3.85Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0546 97a 6.2921 1.01
91a 4.8718 106a 9.3428 5.94
92a 5.0134 106a 9.3428 2.37
93a 5.5177 109a 9.5985 1.52
93a 5.5177 110a 9.6260 3.99
93a 5.5177 111a 9.8286 22.17
93a 5.5177 113a 10.0576 3.18
93a 5.5177 115a 10.3705 1.81
93a 5.5177 117a 10.4954 1.42
93a 5.5177 119a 10.6420 1.1

124 singlet∆E (eV): 3.85Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5177 109a 9.5985 1.94
93a 5.5177 110a 9.6260 1.13
93a 5.5177 111a 9.8286 31.52
93a 5.5177 115a 10.3705 1.6
93a 5.5177 117a 10.4954 2.49
93a 5.5177 118a 10.5524 1.29
94a 5.5460 110a 9.6260 1.2
94a 5.5460 111a 9.8286 9.44
94a 5.5460 113a 10.0576 2.91
95a 5.5628 111a 9.8286 11.88

125 singlet∆E (eV): 3.86Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 107a 9.3973 1.22
93a 5.5177 111a 9.8286 1.46
94a 5.5460 111a 9.8286 19.77
95a 5.5628 111a 9.8286 34.73
95a 5.5628 113a 10.0576 5.36
95a 5.5628 116a 10.4385 3.04
95a 5.5628 117a 10.4954 1.12
95a 5.5628 119a 10.6420 2.93
96a 5.9297 115a 10.3705 16.91
96a 5.9297 116a 10.4385 1.95

126 singlet∆E (eV): 3.89Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 102a 8.8750 2.61
88a 4.3942 103a 8.9216 1.55
89a 4.4301 102a 8.8750 3.63
91a 4.8718 105a 9.2130 4.43
91a 4.8718 107a 9.3973 51.22
91a 4.8718 108a 9.4791 5.76
92a 5.0134 107a 9.3973 13.9
93a 5.5177 111a 9.8286 1.33
96a 5.9297 117a 10.4954 1.77

127 singlet∆E (eV): 3.90Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 101a 8.6276 4.66
87a 4.2950 101a 8.6276 5.01
88a 4.3942 102a 8.8750 14.72
88a 4.3942 103a 8.9216 9.54
89a 4.4301 101a 8.6276 1.4
89a 4.4301 102a 8.8750 15.75
89a 4.4301 103a 8.9216 5.62
91a 4.8718 107a 9.3973 17.07
92a 5.0134 108a 9.4791 2.24
93a 5.5177 111a 9.8286 1.53

128 singlet∆E (eV): 3.91Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 101a 8.6276 3.33
86a 4.2044 101a 8.6276 3.49
88a 4.3942 102a 8.8750 3.53
88a 4.3942 103a 8.9216 2.11
89a 4.4301 102a 8.8750 3.43
89a 4.4301 103a 8.9216 2.42
90a 4.5419 103a 8.9216 1.05
91a 4.8718 105a 9.2130 1.45
92a 5.0134 108a 9.4791 2.38
93a 5.5177 111a 9.8286 1.03

129 singlet∆E (eV): 3.92Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 101a 8.6276 11.43
87a 4.2950 101a 8.6276 1.19
90a 4.5419 104a 9.0162 11.26
91a 4.8718 105a 9.2130 3.68
91a 4.8718 107a 9.3973 2.98
92a 5.0134 108a 9.4791 16.91
92a 5.0134 110a 9.6260 2.13
93a 5.5177 113a 10.0576 1.23
94a 5.5460 111a 9.8286 1.14
94a 5.5460 113a 10.0576 3.77

130 singlet∆E (eV): 3.92Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 101a 8.6276 55.54
86a 4.2044 101a 8.6276 5.75
87a 4.2950 101a 8.6276 16.08
88a 4.3942 101a 8.6276 2.23
89a 4.4301 101a 8.6276 1.08
96a 5.9297 115a 10.3705 1.09
96a 5.9297 116a 10.4385 2.7

131 singlet∆E (eV): 3.93Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 3.1832 99a 7.5171 1.99
85a 4.1174 101a 8.6276 12.96
86a 4.2044 101a 8.6276 48.26
87a 4.2950 101a 8.6276 3.05
88a 4.3942 101a 8.6276 1.25
88a 4.3942 102a 8.8750 3.19
88a 4.3942 103a 8.9216 1.16
89a 4.4301 102a 8.8750 4.87
89a 4.4301 103a 8.9216 1.78
90a 4.5419 104a 9.0162 11.21

132 singlet∆E (eV): 3.94Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 101a 8.6276 1.88
86a 4.2044 101a 8.6276 3.69
88a 4.3942 105a 9.2130 1.29
89a 4.4301 104a 9.0162 1.55
90a 4.5419 104a 9.0162 60.77
90a 4.5419 105a 9.2130 1.81
91a 4.8718 105a 9.2130 2.29
92a 5.0134 108a 9.4791 2.41
93a 5.5177 113a 10.0576 1.47
94a 5.5460 112a 9.9506 1.57

133 singlet∆E (eV): 3.95Osc. strength : 1.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 98a 7.1555 2.18
83a 3.1008 98a 7.1555 2.69
84a 3.1832 99a 7.5171 90.38
86a 4.2044 101a 8.6276 2.03

134 singlet∆E (eV): 3.96Osc. strength : 1.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 99a 7.5171 19.28
83a 3.1008 99a 7.5171 68.37
84a 3.1832 99a 7.5171 1.01
92a 5.0134 110a 9.6260 1.52

135 singlet∆E (eV): 3.96Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 99a 7.5171 1.76
83a 3.1008 99a 7.5171 5.71
85a 4.1174 101a 8.6276 1.7
90a 4.5419 104a 9.0162 1.14
91a 4.8718 105a 9.2130 1.97
91a 4.8718 107a 9.3973 2.34
91a 4.8718 108a 9.4791 3.83
92a 5.0134 107a 9.3973 1.61
92a 5.0134 108a 9.4791 10.19
92a 5.0134 109a 9.5985 1.63

136 singlet∆E (eV): 3.97Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 101a 8.6276 1.25
92a 5.0134 108a 9.4791 2.48
93a 5.5177 108a 9.4791 1.13
93a 5.5177 111a 9.8286 20.12
93a 5.5177 112a 9.9506 1.25
93a 5.5177 113a 10.0576 27.41
93a 5.5177 115a 10.3705 8.7
93a 5.5177 117a 10.4954 4.29
93a 5.5177 118a 10.5524 5.78
93a 5.5177 119a 10.6420 4.34

137 singlet∆E (eV): 3.98Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 102a 8.8750 7.79
87a 4.2950 103a 8.9216 4.46
89a 4.4301 102a 8.8750 2.58
89a 4.4301 103a 8.9216 4.72
90a 4.5419 103a 8.9216 1.4
91a 4.8718 110a 9.6260 1.96
92a 5.0134 108a 9.4791 6.09
92a 5.0134 110a 9.6260 8.96
94a 5.5460 112a 9.9506 22.46
94a 5.5460 113a 10.0576 1.57

138 singlet∆E (eV): 3.98Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 102a 8.8750 21.56
87a 4.2950 103a 8.9216 12.64
89a 4.4301 102a 8.8750 10.01
89a 4.4301 103a 8.9216 12.75
90a 4.5419 102a 8.8750 1.13
90a 4.5419 103a 8.9216 3.72
91a 4.8718 103a 8.9216 1
91a 4.8718 105a 9.2130 1.13
92a 5.0134 108a 9.4791 3.16
93a 5.5177 113a 10.0576 1.01

139 singlet∆E (eV): 3.99Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.0134 108a 9.4791 4.13
92a 5.0134 110a 9.6260 1.76
94a 5.5460 112a 9.9506 15.59
94a 5.5460 113a 10.0576 10.76
94a 5.5460 114a 10.2652 2.28
94a 5.5460 116a 10.4385 1.67
94a 5.5460 117a 10.4954 3.41
95a 5.5628 112a 9.9506 23.11
95a 5.5628 113a 10.0576 2.63
95a 5.5628 114a 10.2652 1.05

140 singlet∆E (eV): 4.00Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 1.7858 97a 6.2921 3.24
87a 4.2950 102a 8.8750 1.19
89a 4.4301 102a 8.8750 1.4
92a 5.0134 108a 9.4791 9.24
92a 5.0134 109a 9.5985 5.61
94a 5.5460 112a 9.9506 13.16
94a 5.5460 113a 10.0576 1.81
94a 5.5460 119a 10.6420 2.09
96a 5.9297 116a 10.4385 1.66
96a 5.9297 117a 10.4954 4.96

141 singlet∆E (eV): 4.01Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.5460 112a 9.9506 13.23
94a 5.5460 113a 10.0576 3.73
95a 5.5628 112a 9.9506 65.78
95a 5.5628 116a 10.4385 1.12
96a 5.9297 119a 10.6420 2.45

142 singlet∆E (eV): 4.03Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 103a 8.9216 1.2
88a 4.3942 103a 8.9216 3.33
88a 4.3942 104a 9.0162 7.47
89a 4.4301 103a 8.9216 1.32
89a 4.4301 104a 9.0162 26.99
90a 4.5419 102a 8.8750 1.64
90a 4.5419 104a 9.0162 1.92
90a 4.5419 105a 9.2130 21.68
92a 5.0134 109a 9.5985 1.46
93a 5.5177 112a 9.9506 3.87

143 singlet∆E (eV): 4.04Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 1.7858 97a 6.2921 1.39
81a 2.4547 98a 7.1555 1.03
89a 4.4301 104a 9.0162 6.45
90a 4.5419 105a 9.2130 1.2
91a 4.8718 108a 9.4791 7.5
92a 5.0134 109a 9.5985 2.3
92a 5.0134 110a 9.6260 2.55
93a 5.5177 112a 9.9506 40.21
93a 5.5177 113a 10.0576 3.46
93a 5.5177 117a 10.4954 6.07

144 singlet∆E (eV): 4.04Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 1.7858 97a 6.2921 9.92
81a 2.4547 98a 7.1555 6.5
88a 4.3942 103a 8.9216 1.64
88a 4.3942 104a 9.0162 1.41
89a 4.4301 102a 8.8750 1.36
90a 4.5419 102a 8.8750 1.05
90a 4.5419 105a 9.2130 3.96
91a 4.8718 105a 9.2130 2.11
91a 4.8718 107a 9.3973 1.48
91a 4.8718 108a 9.4791 25.7

145 singlet∆E (eV): 4.05Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 1.7858 97a 6.2921 3.43
81a 2.4547 98a 7.1555 77.87
91a 4.8718 108a 9.4791 6.05
95a 5.5628 113a 10.0576 1.14

146 singlet∆E (eV): 4.05Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.4547 98a 7.1555 1.87
86a 4.2044 102a 8.8750 2.56
87a 4.2950 102a 8.8750 1.12
88a 4.3942 102a 8.8750 6.22
88a 4.3942 103a 8.9216 5.81
89a 4.4301 102a 8.8750 18.5
89a 4.4301 103a 8.9216 7.59
89a 4.4301 104a 9.0162 14.82
89a 4.4301 105a 9.2130 1.3
90a 4.5419 102a 8.8750 7.7

147 singlet∆E (eV): 4.06Osc. strength : 1.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 1.7858 97a 6.2921 5.75
81a 2.4547 98a 7.1555 1.51
88a 4.3942 102a 8.8750 3.98
88a 4.3942 104a 9.0162 6.83
88a 4.3942 105a 9.2130 1.32
89a 4.4301 103a 8.9216 4.3
89a 4.4301 104a 9.0162 3.79
90a 4.5419 102a 8.8750 1.02
90a 4.5419 103a 8.9216 2
91a 4.8718 108a 9.4791 1.78

148 singlet∆E (eV): 4.06Osc. strength : 9.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 1.7858 97a 6.2921 7.92
81a 2.4547 98a 7.1555 1.68
87a 4.2950 102a 8.8750 1.62
87a 4.2950 104a 9.0162 2.56
88a 4.3942 103a 8.9216 1.47
89a 4.4301 102a 8.8750 1.26
89a 4.4301 104a 9.0162 8.22
89a 4.4301 105a 9.2130 3.48
90a 4.5419 103a 8.9216 1.43
91a 4.8718 108a 9.4791 19.18

149 singlet∆E (eV): 4.06Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 1.7858 97a 6.2921 40.52
81a 2.4547 98a 7.1555 4.2
85a 4.1174 102a 8.8750 1.18
88a 4.3942 102a 8.8750 3.04
88a 4.3942 103a 8.9216 6.22
88a 4.3942 104a 9.0162 10.33
88a 4.3942 105a 9.2130 1.42
89a 4.4301 104a 9.0162 5.61
90a 4.5419 105a 9.2130 1.03
91a 4.8718 108a 9.4791 1.69

150 singlet∆E (eV): 4.07Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a 1.7858 97a 6.2921 19.61
81a 2.4547 98a 7.1555 2.43
88a 4.3942 102a 8.8750 2.21
88a 4.3942 103a 8.9216 2.36
88a 4.3942 104a 9.0162 7.77
89a 4.4301 104a 9.0162 12.83
91a 4.8718 105a 9.2130 2.37
91a 4.8718 108a 9.4791 1.48
91a 4.8718 110a 9.6260 3.26
92a 5.0134 108a 9.4791 1.44

151 singlet∆E (eV): 4.08Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 102a 8.8750 2.31
88a 4.3942 104a 9.0162 4.69
89a 4.4301 103a 8.9216 1.61
89a 4.4301 104a 9.0162 1.14
92a 5.0134 110a 9.6260 1.85
93a 5.5177 112a 9.9506 25.43
93a 5.5177 113a 10.0576 3.01
93a 5.5177 114a 10.2652 1.19
93a 5.5177 117a 10.4954 2.57
94a 5.5460 112a 9.9506 1.91

152 singlet∆E (eV): 4.08Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 3.72
85a 4.1174 103a 8.9216 5.53
85a 4.1174 104a 9.0162 1.07
86a 4.2044 102a 8.8750 10.59
86a 4.2044 103a 8.9216 1.98
87a 4.2950 104a 9.0162 1.07
88a 4.3942 102a 8.8750 14.25
88a 4.3942 103a 8.9216 15.9
88a 4.3942 104a 9.0162 25.93
89a 4.4301 103a 8.9216 1.78

153 singlet∆E (eV): 4.10Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 102a 8.8750 22.32
87a 4.2950 103a 8.9216 9.05
87a 4.2950 104a 9.0162 4.21
89a 4.4301 102a 8.8750 7.91
89a 4.4301 103a 8.9216 25.22
90a 4.5419 102a 8.8750 2.18
90a 4.5419 103a 8.9216 2.09
90a 4.5419 105a 9.2130 1.35
91a 4.8718 108a 9.4791 2.42
91a 4.8718 110a 9.6260 2.69

154 singlet∆E (eV): 4.10Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 1.17
86a 4.2044 102a 8.8750 3.74
86a 4.2044 103a 8.9216 1.52
86a 4.2044 104a 9.0162 1.09
87a 4.2950 102a 8.8750 3.54
87a 4.2950 104a 9.0162 2.35
88a 4.3942 104a 9.0162 1.31
89a 4.4301 102a 8.8750 1.31
89a 4.4301 103a 8.9216 2.64
90a 4.5419 103a 8.9216 2.03

155 singlet∆E (eV): 4.11Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 1.36
86a 4.2044 102a 8.8750 1.03
87a 4.2950 103a 8.9216 4.11
87a 4.2950 104a 9.0162 37.25
88a 4.3942 103a 8.9216 1.94
89a 4.4301 102a 8.8750 1.26
89a 4.4301 103a 8.9216 2.24
90a 4.5419 102a 8.8750 1.52
91a 4.8718 109a 9.5985 1.03
91a 4.8718 110a 9.6260 4.57

156 singlet∆E (eV): 4.13Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 99a 7.5171 6.54
83a 3.1008 99a 7.5171 1.9
87a 4.2950 103a 8.9216 2.3
87a 4.2950 104a 9.0162 23.66
90a 4.5419 105a 9.2130 1.14
91a 4.8718 108a 9.4791 3.79
91a 4.8718 110a 9.6260 12.22
92a 5.0134 110a 9.6260 12.74
93a 5.5177 115a 10.3705 1.1
94a 5.5460 114a 10.2652 3.99

157 singlet∆E (eV): 4.13Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 99a 7.5171 44.28
83a 3.1008 99a 7.5171 12.68
85a 4.1174 102a 8.8750 1.18
86a 4.2044 102a 8.8750 3.84
86a 4.2044 103a 8.9216 1.03
86a 4.2044 104a 9.0162 8.23
87a 4.2950 104a 9.0162 7.35
88a 4.3942 103a 8.9216 2.53
89a 4.4301 103a 8.9216 1.05
90a 4.5419 102a 8.8750 1.79

158 singlet∆E (eV): 4.14Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 99a 7.5171 19.93
83a 3.1008 99a 7.5171 5.92
85a 4.1174 102a 8.8750 6.15
85a 4.1174 103a 8.9216 1.3
86a 4.2044 102a 8.8750 18.35
86a 4.2044 103a 8.9216 5.91
86a 4.2044 104a 9.0162 9.83
87a 4.2950 103a 8.9216 3.89
88a 4.3942 103a 8.9216 1.23
88a 4.3942 104a 9.0162 2.62

159 singlet∆E (eV): 4.15Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 99a 7.5171 2.26
85a 4.1174 106a 9.3428 2.6
86a 4.2044 102a 8.8750 1.85
86a 4.2044 106a 9.3428 1.74
88a 4.3942 104a 9.0162 2.57
89a 4.4301 104a 9.0162 2.49
89a 4.4301 106a 9.3428 9.63
90a 4.5419 105a 9.2130 6.52
90a 4.5419 106a 9.3428 54.95
90a 4.5419 107a 9.3973 1.68

160 singlet∆E (eV): 4.16Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8806 99a 7.5171 1.41
86a 4.2044 104a 9.0162 4.34
87a 4.2950 102a 8.8750 1.55
88a 4.3942 104a 9.0162 2.33
88a 4.3942 105a 9.2130 1.28
89a 4.4301 103a 8.9216 2.71
89a 4.4301 106a 9.3428 6.66
89a 4.4301 108a 9.4791 1.09
90a 4.5419 105a 9.2130 11.98
90a 4.5419 106a 9.3428 4.31

161 singlet∆E (eV): 4.17Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 102a 8.8750 4.62
86a 4.2044 103a 8.9216 3.6
86a 4.2044 104a 9.0162 1.93
87a 4.2950 102a 8.8750 2.43
87a 4.2950 103a 8.9216 1.36
88a 4.3942 104a 9.0162 5.06
88a 4.3942 106a 9.3428 1.06
89a 4.4301 106a 9.3428 10.94
89a 4.4301 108a 9.4791 1.35
90a 4.5419 105a 9.2130 11.47

162 singlet∆E (eV): 4.18Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 102a 8.8750 1.67
86a 4.2044 104a 9.0162 4.27
87a 4.2950 103a 8.9216 1.05
88a 4.3942 106a 9.3428 4.37
89a 4.4301 104a 9.0162 2.95
89a 4.4301 105a 9.2130 6.79
89a 4.4301 106a 9.3428 35.9
89a 4.4301 107a 9.3973 1.75
90a 4.5419 105a 9.2130 2.7
90a 4.5419 106a 9.3428 21.09

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.8718 110a 9.6260 8.88
92a 5.0134 109a 9.5985 3.44
92a 5.0134 110a 9.6260 5.47
92a 5.0134 111a 9.8286 1.69
92a 5.0134 113a 10.0576 1.26
93a 5.5177 114a 10.2652 4.63
94a 5.5460 113a 10.0576 2.98
94a 5.5460 114a 10.2652 11.07
94a 5.5460 115a 10.3705 17.97
94a 5.5460 116a 10.4385 1.43

164 singlet∆E (eV): 4.19Osc. strength : 6.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 103a 8.9216 1.07
86a 4.2044 104a 9.0162 3.8
88a 4.3942 104a 9.0162 1.13
89a 4.4301 106a 9.3428 2.79
93a 5.5177 113a 10.0576 2.97
93a 5.5177 114a 10.2652 2
93a 5.5177 115a 10.3705 3.06
94a 5.5460 114a 10.2652 11.9
95a 5.5628 113a 10.0576 5.06
95a 5.5628 114a 10.2652 21.58

165 singlet∆E (eV): 4.20Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 104a 9.0162 4.53
87a 4.2950 102a 8.8750 1.11
87a 4.2950 103a 8.9216 2.47
93a 5.5177 113a 10.0576 4.25
93a 5.5177 114a 10.2652 3.37
93a 5.5177 115a 10.3705 2.88
94a 5.5460 114a 10.2652 1.36
95a 5.5628 111a 9.8286 2.08
95a 5.5628 113a 10.0576 3.53
95a 5.5628 114a 10.2652 31.32

166 singlet∆E (eV): 4.20Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 2.87
86a 4.2044 102a 8.8750 1.67
86a 4.2044 103a 8.9216 4.2
86a 4.2044 104a 9.0162 4.8
87a 4.2950 103a 8.9216 1.19
87a 4.2950 104a 9.0162 3.24
88a 4.3942 104a 9.0162 6.52
88a 4.3942 105a 9.2130 8.36
89a 4.4301 105a 9.2130 1.56
89a 4.4301 106a 9.3428 1.05

167 singlet∆E (eV): 4.21Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 1.48
85a 4.1174 103a 8.9216 1.2
85a 4.1174 104a 9.0162 1.16
86a 4.2044 103a 8.9216 1.45
86a 4.2044 104a 9.0162 13.14
87a 4.2950 102a 8.8750 7.22
87a 4.2950 103a 8.9216 10.79
87a 4.2950 104a 9.0162 2.11
88a 4.3942 103a 8.9216 1.79
88a 4.3942 105a 9.2130 3.25

168 singlet∆E (eV): 4.21Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 104a 9.0162 3.76
87a 4.2950 102a 8.8750 3.75
87a 4.2950 103a 8.9216 6.94
88a 4.3942 104a 9.0162 2.43
89a 4.4301 105a 9.2130 5.78
89a 4.4301 106a 9.3428 1.14
90a 4.5419 105a 9.2130 2.44
90a 4.5419 108a 9.4791 1.26
91a 4.8718 109a 9.5985 48.7
91a 4.8718 111a 9.8286 1.15

169 singlet∆E (eV): 4.23Osc. strength : 9.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 2.9
85a 4.1174 103a 8.9216 4.58
86a 4.2044 102a 8.8750 19.35
86a 4.2044 103a 8.9216 3.89
86a 4.2044 104a 9.0162 11.31
87a 4.2950 102a 8.8750 3.21
87a 4.2950 103a 8.9216 15.66
88a 4.3942 102a 8.8750 3.32
88a 4.3942 103a 8.9216 6.95
88a 4.3942 105a 9.2130 1.3

170 singlet∆E (eV): 4.23Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 1.75
86a 4.2044 102a 8.8750 2.87
86a 4.2044 103a 8.9216 3.68
86a 4.2044 104a 9.0162 6.19
87a 4.2950 102a 8.8750 3.7
87a 4.2950 103a 8.9216 4.73
88a 4.3942 105a 9.2130 8.47
89a 4.4301 105a 9.2130 4.05
90a 4.5419 104a 9.0162 1.15
90a 4.5419 106a 9.3428 1.15

171 singlet∆E (eV): 4.23Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 104a 9.0162 1.23
87a 4.2950 103a 8.9216 1.54
88a 4.3942 102a 8.8750 1.07
88a 4.3942 105a 9.2130 7.79
88a 4.3942 107a 9.3973 1.03
89a 4.4301 105a 9.2130 7.61
89a 4.4301 107a 9.3973 2.32
90a 4.5419 107a 9.3973 28.32
90a 4.5419 108a 9.4791 15.4
93a 5.5177 114a 10.2652 7.31

172 singlet∆E (eV): 4.25Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 9.69
85a 4.1174 104a 9.0162 1.66
86a 4.2044 103a 8.9216 21.47
86a 4.2044 104a 9.0162 3.94
87a 4.2950 102a 8.8750 3.59
87a 4.2950 103a 8.9216 2.76
87a 4.2950 105a 9.2130 1.84
88a 4.3942 102a 8.8750 1.83
88a 4.3942 103a 8.9216 4.11
88a 4.3942 105a 9.2130 4.03

173 singlet∆E (eV): 4.25Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 107a 9.3973 1.07
86a 4.2044 104a 9.0162 1.28
86a 4.2044 107a 9.3973 1.31
87a 4.2950 103a 8.9216 1.76
88a 4.3942 105a 9.2130 1.55
88a 4.3942 107a 9.3973 4.71
88a 4.3942 108a 9.4791 1.24
89a 4.4301 104a 9.0162 1.56
89a 4.4301 105a 9.2130 5
89a 4.4301 107a 9.3973 49.75

174 singlet∆E (eV): 4.26Osc. strength : 8.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 104a 9.0162 1.51
88a 4.3942 105a 9.2130 11.06
88a 4.3942 108a 9.4791 1.34
89a 4.4301 105a 9.2130 6.49
89a 4.4301 106a 9.3428 4.42
90a 4.5419 106a 9.3428 1.16
91a 4.8718 109a 9.5985 1.03
93a 5.5177 114a 10.2652 4.67
93a 5.5177 118a 10.5524 1.28
94a 5.5460 114a 10.2652 7.75

175 singlet∆E (eV): 4.27Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 104a 9.0162 2.57
88a 4.3942 105a 9.2130 6.44
89a 4.4301 105a 9.2130 12.23
89a 4.4301 106a 9.3428 1.23
89a 4.4301 107a 9.3973 1.12
91a 4.8718 109a 9.5985 9.47
92a 5.0134 110a 9.6260 1.06
93a 5.5177 114a 10.2652 1.08
94a 5.5460 114a 10.2652 10.26
94a 5.5460 116a 10.4385 1.5

176 singlet∆E (eV): 4.27Osc. strength : 6.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 104a 9.0162 2.65
86a 4.2044 102a 8.8750 1.25
87a 4.2950 103a 8.9216 1.48
88a 4.3942 105a 9.2130 6.22
88a 4.3942 107a 9.3973 1.76
89a 4.4301 105a 9.2130 10.36
89a 4.4301 106a 9.3428 1.43
89a 4.4301 107a 9.3973 10.69
92a 5.0134 109a 9.5985 1.51
92a 5.0134 117a 10.4954 1.04

177 singlet∆E (eV): 4.32Osc. strength : 8.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 104a 9.0162 4.46
86a 4.2044 103a 8.9216 1.05
92a 5.0134 113a 10.0576 1.26
93a 5.5177 109a 9.5985 1.02
93a 5.5177 115a 10.3705 1.76
93a 5.5177 116a 10.4385 1.45
93a 5.5177 117a 10.4954 23.81
93a 5.5177 118a 10.5524 16.75
93a 5.5177 119a 10.6420 2.67
93a 5.5177 121a 10.8944 7.59

178 singlet∆E (eV): 4.33Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 41.11
85a 4.1174 104a 9.0162 9.36
86a 4.2044 103a 8.9216 23.88
86a 4.2044 104a 9.0162 2.15
88a 4.3942 103a 8.9216 1.94
88a 4.3942 105a 9.2130 2.51
92a 5.0134 111a 9.8286 5.73

179 singlet∆E (eV): 4.34Osc. strength : 6.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 1.72
85a 4.1174 103a 8.9216 2.08
85a 4.1174 104a 9.0162 5.9
91a 4.8718 110a 9.6260 2.75
91a 4.8718 111a 9.8286 1.4
92a 5.0134 109a 9.5985 1.37
92a 5.0134 111a 9.8286 67.67
94a 5.5460 117a 10.4954 1.35
96a 5.9297 120a 10.7825 1.46

180 singlet∆E (eV): 4.35Osc. strength : 6.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 5.46
85a 4.1174 104a 9.0162 19.99
85a 4.1174 105a 9.2130 1.19
86a 4.2044 103a 8.9216 7.91
86a 4.2044 105a 9.2130 1.21
87a 4.2950 105a 9.2130 2.28
87a 4.2950 106a 9.3428 2.9
88a 4.3942 105a 9.2130 1.53
88a 4.3942 106a 9.3428 27.71
88a 4.3942 108a 9.4791 2.19

181 singlet∆E (eV): 4.35Osc. strength : 5.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 103a 8.9216 15.11
85a 4.1174 104a 9.0162 12.33
86a 4.2044 102a 8.8750 3.45
87a 4.2950 105a 9.2130 3.11
88a 4.3942 106a 9.3428 28.17
89a 4.4301 106a 9.3428 3.07
90a 4.5419 108a 9.4791 1.97
92a 5.0134 111a 9.8286 2.22
93a 5.5177 114a 10.2652 5.17
93a 5.5177 115a 10.3705 6.9

182 singlet∆E (eV): 4.35Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 1.8
85a 4.1174 103a 8.9216 2.21
85a 4.1174 104a 9.0162 15.23
86a 4.2044 103a 8.9216 3.57
86a 4.2044 105a 9.2130 1.63
87a 4.2950 105a 9.2130 3.26
88a 4.3942 105a 9.2130 1.1
88a 4.3942 106a 9.3428 11.18
89a 4.4301 108a 9.4791 1.07
93a 5.5177 114a 10.2652 14.79

183 singlet∆E (eV): 4.36Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 103a 8.9216 43.22
86a 4.2044 102a 8.8750 6.01
86a 4.2044 104a 9.0162 1.09
86a 4.2044 105a 9.2130 3.17
87a 4.2950 105a 9.2130 2.8
88a 4.3942 102a 8.8750 1.68
88a 4.3942 106a 9.3428 9.86
93a 5.5177 114a 10.2652 5.61
93a 5.5177 115a 10.3705 9.16

184 singlet∆E (eV): 4.36Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 103a 8.9216 8.52
85a 4.1174 104a 9.0162 2.85
85a 4.1174 106a 9.3428 1.19
87a 4.2950 102a 8.8750 1.03
87a 4.2950 104a 9.0162 1.81
87a 4.2950 105a 9.2130 27.87
87a 4.2950 106a 9.3428 20.42
88a 4.3942 106a 9.3428 5.1
89a 4.4301 105a 9.2130 1.93
89a 4.4301 108a 9.4791 1.72

185 singlet∆E (eV): 4.38Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 103a 8.9216 1.66
87a 4.2950 105a 9.2130 15.91
87a 4.2950 106a 9.3428 3.31
88a 4.3942 106a 9.3428 1.14
89a 4.4301 108a 9.4791 1.39
90a 4.5419 108a 9.4791 2.14
93a 5.5177 116a 10.4385 1.07
94a 5.5460 115a 10.3705 2.02
94a 5.5460 116a 10.4385 23.45
95a 5.5628 116a 10.4385 3.87

186 singlet∆E (eV): 4.39Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 104a 9.0162 1.23
85a 4.1174 106a 9.3428 1.69
87a 4.2950 105a 9.2130 2.72
87a 4.2950 106a 9.3428 27.1
87a 4.2950 108a 9.4791 1.04
93a 5.5177 114a 10.2652 1.32
93a 5.5177 117a 10.4954 8.35
94a 5.5460 115a 10.3705 14.7
94a 5.5460 117a 10.4954 1.88
96a 5.9297 120a 10.7825 18.79

187 singlet∆E (eV): 4.40Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 106a 9.3428 1.21
87a 4.2950 105a 9.2130 3.66
87a 4.2950 106a 9.3428 21.82
87a 4.2950 108a 9.4791 1.07
88a 4.3942 107a 9.3973 1.41
90a 4.5419 108a 9.4791 1.99
93a 5.5177 117a 10.4954 3.03
94a 5.5460 115a 10.3705 10.99
94a 5.5460 116a 10.4385 6.09
94a 5.5460 117a 10.4954 1.06

188 singlet∆E (eV): 4.41Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 106a 9.3428 3.15
88a 4.3942 107a 9.3973 2.95
92a 5.0134 115a 10.3705 1.48
94a 5.5460 115a 10.3705 1.58
94a 5.5460 116a 10.4385 7.99
94a 5.5460 117a 10.4954 1.52
94a 5.5460 118a 10.5524 7.09
94a 5.5460 119a 10.6420 2.9
94a 5.5460 120a 10.7825 4.06
94a 5.5460 122a 10.9267 1.13

189 singlet∆E (eV): 4.41Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.3942 107a 9.3973 66.45
88a 4.3942 108a 9.4791 5.9
89a 4.4301 107a 9.3973 7.3
91a 4.8718 111a 9.8286 1.6
96a 5.9297 123a 11.0107 1.63

190 singlet∆E (eV): 4.42Osc. strength : 1.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 106a 9.3428 1.28
88a 4.3942 107a 9.3973 1.2
91a 4.8718 110a 9.6260 1.41
91a 4.8718 111a 9.8286 10.32
92a 5.0134 112a 9.9506 4.21
92a 5.0134 113a 10.0576 5.14
92a 5.0134 115a 10.3705 2.56
94a 5.5460 115a 10.3705 1.37
94a 5.5460 116a 10.4385 9.01
94a 5.5460 117a 10.4954 2.51

191 singlet∆E (eV): 4.42Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.2950 107a 9.3973 1.19
88a 4.3942 107a 9.3973 2.97
88a 4.3942 108a 9.4791 1.33
90a 4.5419 108a 9.4791 1.72
90a 4.5419 110a 9.6260 1.38
91a 4.8718 111a 9.8286 7.16
91a 4.8718 113a 10.0576 1.36
92a 5.0134 111a 9.8286 3.63
92a 5.0134 112a 9.9506 2.47
92a 5.0134 113a 10.0576 11.58

192 singlet∆E (eV): 4.43Osc. strength : 7.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.4547 99a 7.5171 92.49
90a 4.5419 108a 9.4791 1.17

193 singlet∆E (eV): 4.43Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.4547 99a 7.5171 2.94
86a 4.2044 105a 9.2130 7.9
86a 4.2044 106a 9.3428 4.78
87a 4.2950 105a 9.2130 5.78
87a 4.2950 107a 9.3973 3.38
88a 4.3942 105a 9.2130 2.85
88a 4.3942 107a 9.3973 1.29
89a 4.4301 105a 9.2130 3.41
90a 4.5419 106a 9.3428 1.16
90a 4.5419 107a 9.3973 1.73

194 singlet∆E (eV): 4.44Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.4547 99a 7.5171 1
86a 4.2044 105a 9.2130 2.09
87a 4.2950 105a 9.2130 1.24
88a 4.3942 105a 9.2130 2.64
89a 4.4301 105a 9.2130 1.46
89a 4.4301 108a 9.4791 1.07
90a 4.5419 108a 9.4791 12.1
90a 4.5419 109a 9.5985 1.8
91a 4.8718 111a 9.8286 10.71
91a 4.8718 113a 10.0576 1.3

195 singlet∆E (eV): 4.45Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 107a 9.3973 1.74
86a 4.2044 105a 9.2130 1.05
86a 4.2044 106a 9.3428 1.55
87a 4.2950 106a 9.3428 1.24
87a 4.2950 107a 9.3973 27.93
87a 4.2950 108a 9.4791 3.49
88a 4.3942 107a 9.3973 1.16
90a 4.5419 107a 9.3973 1.51
90a 4.5419 108a 9.4791 2.73
91a 4.8718 111a 9.8286 2.33

196 singlet∆E (eV): 4.45Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 107a 9.3973 1.42
87a 4.2950 107a 9.3973 27.64
87a 4.2950 108a 9.4791 2.13
91a 4.8718 111a 9.8286 3.03
91a 4.8718 113a 10.0576 2.99
92a 5.0134 113a 10.0576 3.51
92a 5.0134 114a 10.2652 1.45
93a 5.5177 116a 10.4385 33.56
93a 5.5177 118a 10.5524 1.45
93a 5.5177 119a 10.6420 1.74

197 singlet∆E (eV): 4.46Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.2044 105a 9.2130 1.84
86a 4.2044 106a 9.3428 1.21
89a 4.4301 108a 9.4791 3.27
91a 4.8718 111a 9.8286 1.65
93a 5.5177 116a 10.4385 1.8
94a 5.5460 116a 10.4385 3.48
95a 5.5628 116a 10.4385 24.79
95a 5.5628 117a 10.4954 40.45
95a 5.5628 119a 10.6420 4.53
95a 5.5628 121a 10.8944 1.5

198 singlet∆E (eV): 4.46Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 103a 8.9216 1.4
85a 4.1174 104a 9.0162 1.45
85a 4.1174 105a 9.2130 1.52
86a 4.2044 105a 9.2130 1.96
86a 4.2044 106a 9.3428 3.34
87a 4.2950 107a 9.3973 2.73
88a 4.3942 105a 9.2130 2.77
88a 4.3942 108a 9.4791 3.28
89a 4.4301 108a 9.4791 14.05
89a 4.4301 109a 9.5985 4.23

199 singlet∆E (eV): 4.47Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 104a 9.0162 3.77
85a 4.1174 106a 9.3428 1.12
86a 4.2044 105a 9.2130 19.76
86a 4.2044 106a 9.3428 27.13
87a 4.2950 105a 9.2130 2.29
87a 4.2950 106a 9.3428 1.46
87a 4.2950 107a 9.3973 10.95
89a 4.4301 106a 9.3428 1.74
89a 4.4301 108a 9.4791 3.26
89a 4.4301 109a 9.5985 1.36

200 singlet∆E (eV): 4.48Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 4.1174 102a 8.8750 1.09
85a 4.1174 104a 9.0162 1.1
86a 4.2044 105a 9.2130 6.1
86a 4.2044 106a 9.3428 13.49
87a 4.2950 105a 9.2130 2.75
87a 4.2950 107a 9.3973 2.25
87a 4.2950 108a 9.4791 1.13
88a 4.3942 108a 9.4791 4.92
89a 4.4301 105a 9.2130 1.05
89a 4.4301 106a 9.3428 1.04

Final results

Total Energy -1851.43445525 Eh
Final Single Point Energy -1851.48179235
Nuclear Repulsion 2390.11467357 Eh

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