GENERAL INFO

Title: /Principal_dataset/3g 3g-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328768
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H9ClN6O2S2
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 1.782036
S2 C20 1.784214
H3 C11 1.089638
N4 C23 1.394035
N4 H27 1.009846
N4 H28 1.031527
N5 H30 1.010197
N5 C17 1.388015
N5 H29 1.033836
O6 C26 1.275804
O7 C16 1.269925
C8 H31 1.095928
C8 C15 1.524358
C8 C12 1.520632
C8 C25 1.528324
C9 H32 1.088949
C9 C11 1.389861
C9 C10 1.386333
C10 H33 1.086623
C10 C12 1.401639
C11 C13 1.386417
C12 C14 1.402387
C13 H34 1.086548
C13 C14 1.390616
C14 Cl35 1.738393
C15 C17 1.389659
C15 C16 1.440320
C16 N18 1.367430
C17 N19 1.343502
N18 C20 1.330904
N19 C20 1.346012
N21 C23 1.341406
N21 C22 1.344707
C22 N24 1.329814
C23 C25 1.396008
N24 C26 1.366375
C25 C26 1.436766

Total SCF energy

Value Units
Total Energy -2310.89366805 Eh
Nuclear Repulsion 2747.79738972 Eh
Electronic Energy -5058.69105777 Eh
One Electron Energy -8730.10702625 Eh
Two Electron Energy 3671.41596848 Eh
Potential Energy -4614.29883177 Eh
Kinetic Energy 2303.40516372 Eh
Virial Ratio 2.00325106

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 8.46787 -8.87261 -0.40474
y 4.35026 -5.57825 -1.22799
z 7.03973 -3.93872 3.10102
μ [Debye] 8.53987

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 -84.924981 0.00 0 0.0000
1 singlet -84.913932 .30 2425 4123.588 9.99E-05 -6.43E-02 -2.37E-02 -9.41E-02 1.16E-01
2 singlet -84.913169 .32 2593 3857.175 2.28E-05 9.22E-03 -5.79E-03 -5.28E-02 5.39E-02
3 singlet -84.902708 .61 4888 2045.682 2.56E-01 -1.17 1.57 3.66 4.15
4 singlet -84.898720 .71 5764 1735.016 8.26E-02 -1.02 -7.87E-01 1.74 2.17
5 singlet -84.895055 .81 6568 1522.551 1.06 -3.85 -1.12 -6.10 7.30
6 singlet -84.888935 .98 7911 1264.045 3.39E-03 -2.48E-01 2.68E-01 8.36E-02 3.75E-01
7 singlet -84.888117 1.00 8091 1235.986 7.55E-03 3.02E-01 -1.57E-01 4.37E-01 5.54E-01
8 singlet -84.886353 1.05 8478 1179.537 1.63E-01 5.61E-01 5.21E-01 2.39 2.51
9 singlet -84.879146 1.25 10060 994.086 2.58E-02 -2.34E-01 -9.65E-02 -8.83E-01 9.19E-01
10 singlet -84.878646 1.26 10169 983.363 3.33E-04 -1.01E-01 -2.12E-02 1.03E-03 1.03E-01
11 singlet -84.878576 1.26 10185 981.876 8.58E-03 -2.95E-01 -7.23E-03 -4.36E-01 5.26E-01
12 singlet -84.878130 1.27 10283 972.518 5.55E-05 3.30E-02 1.88E-03 2.61E-02 4.21E-02
13 singlet -84.874229 1.38 11139 897.773 6.39E-03 -3.77E-01 2.64E-02 -2.13E-01 4.34E-01
14 singlet -84.871916 1.44 11646 858.644 9.89E-03 4.47E-01 -6.12E-02 2.74E-01 5.28E-01
15 singlet -84.867725 1.56 12566 795.788 1.10E-03 7.70E-02 4.66E-02 -1.44E-01 1.70E-01
16 singlet -84.866777 1.58 12774 782.824 4.09E-03 -1.16E-01 -2.49E-02 -3.02E-01 3.25E-01
17 singlet -84.866306 1.60 12878 776.545 3.58E-04 3.46E-02 -4.70E-03 8.90E-02 9.57E-02
18 singlet -84.865632 1.61 13026 767.722 1.50E-02 -5.95E-01 9.17E-02 1.34E-01 6.16E-01
19 singlet -84.864417 1.65 13292 752.324 3.67E-04 6.60E-02 -6.57E-03 6.86E-02 9.54E-02
20 singlet -84.860691 1.75 14110 708.720 1.88E-03 1.82E-01 -7.57E-02 -6.91E-02 2.09E-01
21 singlet -84.859610 1.78 14347 696.998 4.36E-04 -6.67E-02 -1.34E-02 -7.33E-02 1.00E-01
22 singlet -84.856275 1.87 15079 663.173 9.57E-04 1.08E-02 2.89E-02 1.41E-01 1.44E-01
23 singlet -84.849865 2.04 16486 606.582 3.32E-03 2.67E-02 -1.41E-01 -2.13E-01 2.57E-01
24 singlet -84.846447 2.14 17236 580.181 3.72E-05 2.42E-02 1.09E-02 1.75E-03 2.66E-02
25 singlet -84.844417 2.19 17682 565.560 7.82E-03 -3.25E-01 1.69E-01 1.05E-01 3.81E-01
26 singlet -84.844090 2.20 17753 563.276 3.74E-04 6.14E-02 6.53E-03 5.60E-02 8.33E-02
27 singlet -84.843163 2.23 17957 556.889 3.25E-04 -1.61E-02 -1.66E-02 -7.36E-02 7.72E-02
28 singlet -84.842030 2.26 18206 549.285 1.58E-02 1.07E-01 5.23E-01 1.63E-02 5.34E-01
29 singlet -84.839159 2.34 18836 530.910 2.02E-04 -2.88E-02 -4.81E-02 -1.96E-02 5.94E-02
30 singlet -84.838964 2.34 18878 529.709 2.92E-03 -1.13E-01 7.57E-02 -1.80E-01 2.25E-01
31 singlet -84.838892 2.34 18894 529.266 1.95E-02 4.10E-01 -1.41E-01 3.90E-01 5.84E-01
32 singlet -84.838136 2.36 19060 524.654 3.02E-02 -1.45E-01 -6.77E-01 -2.04E-01 7.22E-01
33 singlet -84.836858 2.40 19341 517.050 4.32E-02 -1.33E-01 6.72E-02 8.44E-01 8.57E-01
34 singlet -84.835718 2.43 19591 510.444 3.22E-03 -5.43E-02 1.65E-01 -1.54E-01 2.32E-01
35 singlet -84.835565 2.43 19624 509.573 1.49E-02 -3.61E-01 3.25E-01 1.17E-01 5.00E-01
36 singlet -84.835218 2.44 19701 507.602 1.79E-02 1.78E-01 4.72E-01 2.13E-01 5.48E-01
37 singlet -84.834394 2.46 19882 502.983 2.75E-04 1.46E-02 2.20E-02 6.21E-02 6.76E-02
38 singlet -84.832045 2.53 20397 490.269 5.88E-05 -2.32E-02 -2.00E-02 2.52E-03 3.08E-02
39 singlet -84.831857 2.53 20438 489.283 2.80E-03 1.60E-01 -9.59E-02 1.01E-01 2.12E-01
40 singlet -84.831111 2.55 20602 485.395 3.53E-04 -2.21E-02 5.47E-03 -7.15E-02 7.51E-02
41 singlet -84.830957 2.56 20636 484.595 3.55E-02 3.12E-01 3.96E-01 5.58E-01 7.52E-01
42 singlet -84.830741 2.56 20683 483.485 1.23E-02 2.17E-01 2.70E-01 2.76E-01 4.43E-01
43 singlet -84.830188 2.58 20805 480.666 3.29E-03 2.03E-02 1.64E-01 -1.57E-01 2.28E-01
44 singlet -84.829206 2.61 21020 475.740 9.19E-04 1.19E-01 1.37E-03 -2.94E-03 1.19E-01
45 singlet -84.826732 2.67 21563 463.760 4.41E-04 2.52E-02 -3.62E-02 -6.91E-02 8.20E-02
46 singlet -84.826391 2.68 21638 462.155 2.61E-04 -2.01E-03 -4.73E-02 -4.16E-02 6.30E-02
47 singlet -84.825951 2.69 21735 460.099 5.30E-04 -5.00E-05 8.66E-02 -2.31E-02 8.96E-02
48 singlet -84.825503 2.71 21833 458.029 2.87E-02 -4.81E-03 -5.42E-01 -3.73E-01 6.58E-01
49 singlet -84.824608 2.73 22029 453.944 7.50E-04 -1.04E-01 1.42E-02 7.83E-03 1.05E-01
50 singlet -84.824152 2.74 22129 451.891 1.22E-02 -3.96E-01 1.28E-01 8.97E-02 4.26E-01
51 singlet -84.822404 2.79 22513 444.193 3.10E-03 9.64E-02 1.24E-01 -1.43E-01 2.13E-01
52 singlet -84.821674 2.81 22673 441.054 2.41E-04 -1.13E-02 -4.15E-02 -4.07E-02 5.92E-02
53 singlet -84.819870 2.86 23069 433.481 6.24E-03 -1.20E-01 4.28E-02 2.69E-01 2.98E-01
54 singlet -84.819036 2.88 23252 430.072 1.04E-02 -4.81E-02 5.82E-02 3.77E-01 3.85E-01
55 singlet -84.817510 2.92 23587 423.964 7.47E-04 -3.71E-02 3.37E-03 -9.50E-02 1.02E-01
56 singlet -84.817274 2.93 23639 423.036 3.55E-02 -2.38E-01 -6.35E-02 -6.59E-01 7.04E-01
57 singlet -84.817120 2.94 23673 422.430 4.04E-04 2.99E-02 6.65E-02 1.75E-02 7.50E-02
58 singlet -84.816604 2.95 23786 420.420 9.02E-04 -8.94E-02 1.65E-02 6.49E-02 1.11E-01
59 singlet -84.816512 2.95 23806 420.062 3.68E-03 1.08E-01 -1.07E-01 1.66E-01 2.25E-01
60 singlet -84.815921 2.97 23936 417.785 4.04E-04 6.49E-03 -1.30E-02 -7.31E-02 7.46E-02
61 singlet -84.814385 3.01 24273 411.983 6.28E-02 -7.19E-01 8.33E-02 -5.73E-01 9.23E-01
62 singlet -84.814046 3.02 24347 410.726 1.05E-03 -8.30E-02 -5.30E-03 -8.53E-02 1.19E-01
63 singlet -84.813880 3.02 24384 410.113 2.04E-02 1.87E-01 -1.51E-02 -4.91E-01 5.25E-01
64 singlet -84.813048 3.05 24566 407.063 4.00E-04 -1.00E-02 1.78E-02 -7.03E-02 7.32E-02
65 singlet -84.812263 3.07 24739 404.229 6.95E-02 7.46E-01 -3.89E-01 4.64E-01 9.62E-01
66 singlet -84.811519 3.09 24902 401.577 2.17E-04 2.83E-02 -3.39E-02 -3.03E-02 5.36E-02
67 singlet -84.811121 3.10 24989 400.173 7.41E-04 4.16E-02 5.20E-02 7.29E-02 9.88E-02
68 singlet -84.810532 3.11 25119 398.116 3.05E-03 -1.32E-01 1.29E-01 7.63E-02 2.00E-01
69 singlet -84.810416 3.12 25144 397.710 4.08E-03 2.14E-01 -6.61E-02 5.61E-02 2.31E-01
70 singlet -84.809878 3.13 25262 395.853 2.66E-03 -9.70E-02 -2.59E-02 -1.56E-01 1.86E-01
71 singlet -84.808963 3.16 25463 392.731 3.12E-03 1.52E-01 -1.28E-01 2.65E-02 2.00E-01
72 singlet -84.808637 3.17 25534 391.631 7.67E-04 -6.86E-02 -9.50E-03 -7.14E-02 9.94E-02
73 singlet -84.807900 3.19 25696 389.164 4.24E-04 4.42E-03 -7.21E-02 1.47E-02 7.37E-02
74 singlet -84.807433 3.20 25799 387.619 6.10E-03 -1.49E-01 2.61E-02 -2.34E-01 2.79E-01
75 singlet -84.806358 3.23 26035 384.107 1.17E-02 -9.82E-02 9.62E-02 3.59E-01 3.84E-01
76 singlet -84.805854 3.24 26145 382.482 5.87E-04 -6.43E-02 2.22E-02 -5.25E-02 8.59E-02
77 singlet -84.804799 3.27 26377 379.122 1.42E-02 2.75E-01 -2.79E-01 -1.55E-01 4.21E-01
78 singlet -84.804277 3.28 26491 377.485 1.20E-02 8.29E-02 3.48E-01 -1.44E-01 3.86E-01
79 singlet -84.804148 3.29 26520 377.082 6.56E-03 -2.12E-02 -2.64E-01 1.06E-01 2.85E-01
80 singlet -84.803781 3.30 26600 375.940 1.32E-04 3.66E-02 -1.00E-02 1.39E-02 4.04E-02
81 singlet -84.801860 3.35 27022 370.073 3.39E-04 -5.89E-02 -1.23E-02 -2.25E-02 6.43E-02
82 singlet -84.800756 3.38 27264 366.784 2.47E-03 -2.50E-02 1.62E-02 1.70E-01 1.72E-01
83 singlet -84.800005 3.40 27429 364.580 7.53E-03 1.39E-01 1.54E-02 2.66E-01 3.00E-01
84 singlet -84.799218 3.42 27602 362.299 2.31E-03 -1.09E-01 -6.67E-02 -1.05E-01 1.66E-01
85 singlet -84.798927 3.43 27666 361.464 4.12E-03 -6.64E-03 2.03E-01 8.73E-02 2.21E-01
86 singlet -84.798773 3.43 27699 361.021 2.17E-03 1.25E-01 8.28E-02 5.67E-02 1.60E-01
87 singlet -84.798256 3.45 27813 359.549 1.05E-02 -1.79E-01 -2.75E-01 -1.26E-01 3.52E-01
88 singlet -84.797876 3.46 27896 358.475 5.56E-03 -2.20E-01 2.21E-02 1.28E-01 2.56E-01
89 singlet -84.797583 3.47 27961 357.649 9.43E-03 -1.27E-01 -2.42E-01 -1.89E-01 3.33E-01
90 singlet -84.796928 3.48 28104 355.820 5.74E-04 -2.34E-02 6.17E-02 4.85E-02 8.20E-02
91 singlet -84.796470 3.50 28205 354.552 5.63E-04 -8.30E-03 1.29E-02 -7.96E-02 8.11E-02
92 singlet -84.795473 3.52 28424 351.823 3.03E-03 2.12E-02 -1.84E-01 -2.66E-02 1.87E-01
93 singlet -84.794633 3.55 28608 349.555 7.49E-04 -7.00E-02 -2.51E-02 -5.55E-02 9.28E-02
94 singlet -84.794201 3.56 28703 348.401 7.47E-03 1.26E-01 2.63E-01 -2.42E-02 2.92E-01
95 singlet -84.794041 3.56 28738 347.976 7.49E-03 2.79E-01 -2.21E-02 -8.51E-02 2.93E-01
96 singlet -84.793845 3.57 28781 347.455 7.85E-03 1.33E-01 2.41E-01 -1.16E-01 2.99E-01
97 singlet -84.793677 3.57 28818 347.009 9.00E-04 -8.11E-02 -5.75E-02 -1.95E-02 1.01E-01
98 singlet -84.793347 3.58 28890 346.141 6.69E-03 2.44E-01 3.03E-02 -1.24E-01 2.76E-01
99 singlet -84.793000 3.59 28966 345.230 5.47E-03 6.09E-02 6.10E-02 2.34E-01 2.49E-01
100 singlet -84.792445 3.61 29088 343.785 2.13E-03 -9.03E-02 -1.26E-01 4.00E-05 1.55E-01
101 singlet -84.792370 3.61 29105 343.590 9.75E-03 -6.99E-02 -8.77E-02 -3.12E-01 3.32E-01
102 singlet -84.792015 3.62 29183 342.674 3.33E-03 7.00E-02 -1.64E-01 -7.54E-02 1.94E-01
103 singlet -84.791200 3.64 29361 340.586 1.39E-03 -2.54E-02 1.67E-02 -1.21E-01 1.25E-01
104 singlet -84.790434 3.66 29530 338.647 7.65E-04 4.92E-02 -4.62E-02 -6.29E-02 9.23E-02
105 singlet -84.790300 3.66 29559 338.310 2.46E-04 1.04E-02 4.54E-02 -2.38E-02 5.24E-02
106 singlet -84.789367 3.69 29764 335.981 9.00E-04 -5.79E-02 8.10E-02 5.15E-03 9.97E-02
107 singlet -84.789100 3.70 29822 335.322 2.62E-04 5.95E-03 -3.65E-02 -3.90E-02 5.38E-02
108 singlet -84.788987 3.70 29847 335.042 8.55E-04 -8.57E-02 2.69E-02 3.67E-02 9.71E-02
109 singlet -84.788889 3.70 29869 334.802 2.69E-03 -1.12E-01 -5.21E-02 -1.19E-01 1.72E-01
110 singlet -84.788812 3.71 29886 334.613 2.47E-03 5.96E-03 7.00E-02 1.49E-01 1.65E-01
111 singlet -84.788499 3.71 29954 333.846 2.31E-04 -3.56E-02 2.16E-03 -3.56E-02 5.03E-02
112 singlet -84.788108 3.72 30040 332.891 2.28E-03 -1.45E-01 -6.03E-02 -1.55E-02 1.58E-01
113 singlet -84.787863 3.73 30094 332.296 3.41E-03 2.91E-02 1.00E-01 -1.62E-01 1.93E-01
114 singlet -84.786520 3.77 30389 329.073 5.11E-03 -1.68E-02 2.80E-02 2.33E-01 2.35E-01
115 singlet -84.786314 3.77 30434 328.586 1.57E-03 -1.05E-01 6.54E-02 4.07E-02 1.30E-01
116 singlet -84.785995 3.78 30504 327.832 3.76E-03 -1.71E-01 -4.70E-02 9.49E-02 2.01E-01
117 singlet -84.785734 3.79 30561 327.217 2.39E-03 1.42E-01 -1.61E-02 7.28E-02 1.60E-01
118 singlet -84.785273 3.80 30662 326.137 2.60E-03 7.55E-02 1.49E-01 -1.86E-03 1.67E-01
119 singlet -84.784431 3.82 30847 324.182 1.07E-02 -5.17E-02 9.72E-02 -3.19E-01 3.38E-01
120 singlet -84.784181 3.83 30902 323.606 7.72E-03 2.07E-01 -9.53E-03 -1.98E-01 2.86E-01
121 singlet -84.783472 3.85 31058 321.985 8.36E-04 3.99E-02 4.41E-02 7.29E-02 9.41E-02
122 singlet -84.783340 3.85 31087 321.685 1.44E-03 3.18E-02 -1.10E-01 -4.66E-02 1.23E-01
123 singlet -84.783284 3.86 31099 321.558 3.24E-03 1.06E-01 1.25E-01 8.47E-02 1.85E-01
124 singlet -84.783045 3.86 31151 321.016 1.31E-03 8.25E-02 7.45E-02 3.90E-02 1.17E-01
125 singlet -84.782900 3.87 31183 320.689 2.88E-04 1.89E-02 2.37E-02 4.60E-02 5.52E-02
126 singlet -84.782483 3.88 31275 319.751 1.64E-03 -1.00E-01 -3.72E-02 -7.68E-02 1.31E-01
127 singlet -84.781764 3.90 31432 318.147 6.65E-02 7.63E-01 -1.22E-01 3.14E-01 8.34E-01
128 singlet -84.781730 3.90 31440 318.070 2.80E-02 -1.38E-01 1.59E-02 5.24E-01 5.42E-01
129 singlet -84.781551 3.90 31479 317.674 9.17E-03 -2.03E-01 2.18E-01 8.34E-02 3.09E-01
130 singlet -84.781273 3.91 31540 317.058 8.34E-03 -2.73E-01 8.80E-02 6.93E-02 2.95E-01
131 singlet -84.781178 3.91 31561 316.848 1.09E-02 -4.32E-02 -7.49E-03 -3.34E-01 3.37E-01
132 singlet -84.780323 3.94 31749 314.977 5.81E-03 -2.41E-02 -1.33E-03 -2.44E-01 2.45E-01
133 singlet -84.780036 3.94 31812 314.352 9.95E-03 2.79E-01 -1.23E-01 -9.79E-02 3.20E-01
134 singlet -84.779720 3.95 31881 313.669 5.65E-03 1.41E-01 3.28E-02 1.93E-01 2.41E-01
135 singlet -84.779677 3.95 31890 313.577 1.00E-03 -4.82E-02 6.96E-02 -5.65E-02 1.01E-01
136 singlet -84.779338 3.96 31965 312.847 8.36E-03 1.43E-01 -5.61E-02 2.49E-01 2.93E-01
137 singlet -84.779252 3.97 31984 312.662 4.06E-03 1.00E-03 6.87E-02 -1.92E-01 2.04E-01
138 singlet -84.778593 3.98 32128 311.255 1.79E-03 -1.06E-01 -8.07E-02 2.22E-02 1.35E-01
139 singlet -84.778368 3.99 32178 310.777 3.68E-03 1.00E-01 -1.65E-01 -8.00E-03 1.94E-01
140 singlet -84.777718 4.01 32320 309.406 3.50E-03 -1.44E-01 -1.06E-01 5.83E-02 1.88E-01
141 singlet -84.777523 4.01 32363 308.995 3.11E-03 1.12E-01 9.03E-02 -1.04E-01 1.77E-01
142 singlet -84.777371 4.02 32397 308.678 5.56E-03 6.32E-02 -1.20E-01 -1.95E-01 2.37E-01
143 singlet -84.777349 4.02 32401 308.631 8.43E-03 1.27E-01 -2.44E-01 9.92E-02 2.92E-01
144 singlet -84.777182 4.02 32438 308.283 3.84E-03 -1.28E-01 -9.63E-03 1.49E-01 1.97E-01
145 singlet -84.776779 4.03 32526 307.445 1.72E-02 4.09E-01 -6.92E-02 -4.47E-02 4.17E-01
146 singlet -84.776563 4.04 32574 306.997 9.21E-04 -5.68E-03 -8.47E-02 -4.58E-02 9.64E-02
147 singlet -84.776310 4.05 32630 306.474 4.02E-04 -5.44E-02 3.09E-02 1.16E-02 6.37E-02
148 singlet -84.776150 4.05 32665 306.145 1.25E-03 -7.66E-03 9.61E-02 -5.78E-02 1.12E-01
149 singlet -84.775431 4.07 32822 304.672 1.06E-02 -1.41E-02 -8.99E-04 3.26E-01 3.26E-01
150 singlet -84.775205 4.08 32872 304.214 6.14E-03 -7.17E-02 -1.13E-01 2.08E-01 2.48E-01
151 singlet -84.775057 4.08 32905 303.912 6.73E-03 6.91E-02 -2.50E-01 -5.85E-03 2.59E-01
152 singlet -84.774665 4.09 32990 303.121 1.18E-02 -1.76E-01 -1.30E-01 -2.65E-01 3.44E-01
153 singlet -84.774435 4.10 33041 302.658 5.55E-02 6.91E-01 -2.76E-01 -6.27E-03 7.44E-01
154 singlet -84.774241 4.10 33083 302.269 2.33E-02 -3.00E-01 3.17E-02 3.75E-01 4.81E-01
155 singlet -84.774005 4.11 33135 301.795 1.71E-02 3.66E-01 -1.57E-01 -1.05E-01 4.12E-01
156 singlet -84.773941 4.11 33149 301.668 7.44E-03 2.61E-01 6.94E-02 2.29E-02 2.71E-01
157 singlet -84.773667 4.12 33210 301.121 1.21E-02 -4.52E-02 -4.23E-03 3.43E-01 3.46E-01
158 singlet -84.773597 4.12 33225 300.982 1.48E-02 -2.07E-01 1.85E-01 2.64E-01 3.83E-01
159 singlet -84.773075 4.13 33340 299.947 4.95E-02 4.99E-01 -3.11E-01 -3.77E-01 6.99E-01
160 singlet -84.772874 4.14 33384 299.551 2.00E-02 -3.81E-01 2.20E-01 -5.53E-02 4.44E-01
161 singlet -84.772629 4.15 33437 299.071 4.09E-03 5.54E-02 -2.18E-02 -1.91E-01 2.00E-01
162 singlet -84.772568 4.15 33451 298.950 2.07E-03 1.12E-01 -5.52E-02 6.87E-02 1.42E-01
163 singlet -84.772181 4.16 33536 298.193 8.52E-04 7.53E-02 -3.87E-03 -5.17E-02 9.14E-02
164 singlet -84.771969 4.16 33582 297.780 8.71E-02 8.49E-01 -2.13E-01 -2.93E-01 9.24E-01
165 singlet -84.771279 4.18 33734 296.444 2.08E-02 4.41E-01 -7.71E-02 -4.91E-02 4.50E-01
166 singlet -84.771228 4.18 33745 296.344 2.30E-03 -1.13E-01 3.10E-02 -9.26E-02 1.49E-01
167 singlet -84.770954 4.19 33805 295.817 1.00E-02 2.31E-01 5.95E-02 -2.02E-01 3.12E-01
168 singlet -84.770710 4.20 33858 295.350 2.91E-02 4.10E-01 -2.15E-01 -2.61E-01 5.32E-01
169 singlet -84.770447 4.21 33916 294.847 1.36E-02 3.24E-01 -1.45E-01 7.62E-02 3.63E-01
170 singlet -84.770227 4.21 33965 294.427 7.32E-03 2.60E-01 -5.62E-02 -8.42E-03 2.66E-01
171 singlet -84.769396 4.23 34147 292.855 2.06E-03 -1.36E-01 -3.80E-02 1.56E-03 1.41E-01
172 singlet -84.769259 4.24 34177 292.598 5.42E-02 6.92E-01 -1.91E-01 7.46E-02 7.22E-01
173 singlet -84.769004 4.24 34233 292.119 2.54E-03 1.16E-01 -9.40E-02 4.46E-02 1.56E-01
174 singlet -84.768907 4.25 34254 291.937 1.77E-03 7.57E-03 -1.22E-01 4.38E-02 1.30E-01
175 singlet -84.768092 4.27 34433 290.421 3.35E-03 -8.72E-02 1.27E-01 9.11E-02 1.79E-01
176 singlet -84.768002 4.27 34453 290.255 1.43E-02 1.43E-01 2.89E-01 1.79E-01 3.70E-01
177 singlet -84.767702 4.28 34519 289.700 8.59E-03 -6.93E-02 -3.78E-02 -2.75E-01 2.86E-01
178 singlet -84.767404 4.29 34584 289.153 1.87E-03 -1.07E-01 -6.75E-02 -4.20E-02 1.33E-01
179 singlet -84.767292 4.29 34609 288.947 3.74E-02 -4.92E-01 2.87E-01 -1.76E-01 5.97E-01
180 singlet -84.766827 4.30 34711 288.099 3.70E-03 1.31E-01 1.33E-01 5.83E-03 1.87E-01
181 singlet -84.766565 4.31 34768 287.622 5.61E-02 7.13E-01 -1.46E-01 -2.10E-02 7.29E-01
182 singlet -84.766404 4.32 34803 287.331 2.34E-03 6.44E-02 3.96E-02 1.28E-01 1.49E-01
183 singlet -84.766062 4.32 34879 286.711 7.28E-02 -6.97E-01 1.70E-01 4.14E-01 8.29E-01
184 singlet -84.765747 4.33 34948 286.145 2.07E-02 -3.36E-01 2.73E-01 8.80E-02 4.42E-01
185 singlet -84.765393 4.34 35025 285.509 2.93E-03 8.60E-02 -1.05E-02 1.41E-01 1.66E-01
186 singlet -84.765236 4.35 35060 285.229 9.50E-04 7.73E-02 4.47E-02 -3.05E-02 9.44E-02
187 singlet -84.764756 4.36 35165 284.374 1.83E-02 4.10E-01 -2.35E-02 -4.93E-02 4.14E-01
188 singlet -84.764517 4.37 35218 283.951 1.20E-02 2.28E-01 -2.44E-01 2.07E-02 3.35E-01
189 singlet -84.764144 4.38 35300 283.293 1.58E-02 -2.83E-01 -5.78E-02 2.52E-01 3.84E-01
190 singlet -84.763669 4.39 35404 282.458 3.86E-03 9.91E-03 -1.02E-01 -1.59E-01 1.89E-01
191 singlet -84.763211 4.40 35504 281.658 1.26E-02 -1.07E-01 -8.48E-02 -3.13E-01 3.42E-01
192 singlet -84.762690 4.42 35619 280.754 2.81E-03 -9.76E-02 1.27E-01 9.28E-03 1.61E-01
193 singlet -84.762416 4.42 35679 280.281 5.98E-03 -8.06E-02 1.30E-01 -1.77E-01 2.35E-01
194 singlet -84.761861 4.44 35801 279.328 8.55E-04 -6.56E-02 -3.69E-02 4.68E-02 8.87E-02
195 singlet -84.761697 4.44 35837 279.047 8.05E-03 -2.60E-01 -7.74E-02 -3.49E-03 2.72E-01
196 singlet -84.761539 4.45 35871 278.777 6.94E-03 1.11E-01 -2.63E-02 -2.24E-01 2.52E-01
197 singlet -84.761131 4.46 35961 278.083 3.92E-03 -3.49E-02 1.85E-01 -1.61E-02 1.89E-01
198 singlet -84.760687 4.47 36058 277.331 9.85E-03 -4.54E-02 1.51E-01 2.54E-01 2.99E-01
199 singlet -84.760574 4.47 36083 277.140 8.10E-04 2.79E-02 7.81E-02 -2.26E-02 8.60E-02
200 singlet -84.760529 4.47 36093 277.064 2.21E-03 -4.97E-02 1.70E-02 -1.32E-01 1.42E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.30Osc. strength : 9.99E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 105a 6.2171 78.35
102a 5.5083 105a 6.2171 8.68
103a 5.5127 105a 6.2171 12.72

2 singlet∆E (eV): 0.32Osc. strength : 2.28E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 105a 6.2171 17.2
102a 5.5083 105a 6.2171 2.64
103a 5.5127 105a 6.2171 80

3 singlet∆E (eV): 0.61Osc. strength : 2.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 105a 6.2171 2.98
102a 5.5083 105a 6.2171 68.36
103a 5.5127 105a 6.2171 5.13
104a 5.8520 105a 6.2171 19.77

4 singlet∆E (eV): 0.71Osc. strength : 8.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a 5.8520 105a 6.2171 1.95
104a 5.8520 106a 7.1163 96.89

5 singlet∆E (eV): 0.81Osc. strength : 1.06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 105a 6.2171 1.16
102a 5.5083 105a 6.2171 17.55
103a 5.5127 105a 6.2171 1.85
104a 5.8520 105a 6.2171 68.88
104a 5.8520 106a 7.1163 1.66
104a 5.8520 107a 7.4691 4.64

6 singlet∆E (eV): 0.98Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 105a 6.2171 94.4
100a 4.9471 105a 6.2171 3.85

7 singlet∆E (eV): 1.00Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 105a 6.2171 1.54
98a 4.5102 105a 6.2171 1.34
99a 4.8376 105a 6.2171 4.13
100a 4.9471 105a 6.2171 88.48
104a 5.8520 107a 7.4691 2.84

8 singlet∆E (eV): 1.05Osc. strength : 1.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 105a 6.2171 2.64
102a 5.5083 106a 7.1163 3.5
104a 5.8520 105a 6.2171 4.91
104a 5.8520 107a 7.4691 87.72

9 singlet∆E (eV): 1.25Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.5083 106a 7.1163 89.72
103a 5.5127 106a 7.1163 5.3
104a 5.8520 107a 7.4691 3.42

10 singlet∆E (eV): 1.26Osc. strength : 3.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5102 105a 6.2171 10.47
101a 5.4855 106a 7.1163 62.18
102a 5.5083 106a 7.1163 2.33
103a 5.5127 106a 7.1163 23.43

11 singlet∆E (eV): 1.26Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 105a 6.2171 1.81
97a 4.3897 105a 6.2171 2.07
98a 4.5102 105a 6.2171 83.6
101a 5.4855 106a 7.1163 7.48
103a 5.5127 106a 7.1163 2.73

12 singlet∆E (eV): 1.27Osc. strength : 5.55E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 106a 7.1163 28.93
102a 5.5083 106a 7.1163 2.84
103a 5.5127 106a 7.1163 66.47
103a 5.5127 107a 7.4691 1.46

13 singlet∆E (eV): 1.38Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.3897 105a 6.2171 95.89
98a 4.5102 105a 6.2171 2.41

14 singlet∆E (eV): 1.44Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 105a 6.2171 2.03
96a 4.3491 105a 6.2171 92.05
98a 4.5102 105a 6.2171 1.32
100a 4.9471 105a 6.2171 2

15 singlet∆E (eV): 1.56Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 105a 6.2171 27.34
95a 4.2527 105a 6.2171 70.51
96a 4.3491 105a 6.2171 1.05

16 singlet∆E (eV): 1.58Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 107a 7.4691 2.67
102a 5.5083 107a 7.4691 89.2
103a 5.5127 107a 7.4691 6.48

17 singlet∆E (eV): 1.60Osc. strength : 3.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.5083 107a 7.4691 5.8
103a 5.5127 106a 7.1163 1.55
103a 5.5127 107a 7.4691 91.41

18 singlet∆E (eV): 1.61Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 105a 6.2171 71.51
95a 4.2527 105a 6.2171 25.7

19 singlet∆E (eV): 1.65Osc. strength : 3.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 107a 7.4691 95.55
102a 5.5083 107a 7.4691 3.24

20 singlet∆E (eV): 1.75Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 105a 6.2171 98.33

21 singlet∆E (eV): 1.78Osc. strength : 4.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 106a 7.1163 97.5

22 singlet∆E (eV): 1.87Osc. strength : 9.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 106a 7.1163 96.71
100a 4.9471 107a 7.4691 1.8

23 singlet∆E (eV): 2.04Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.5083 108a 8.4104 4.29
104a 5.8520 108a 8.4104 93.71

24 singlet∆E (eV): 2.14Osc. strength : 3.72E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 106a 7.1163 2.28
99a 4.8376 107a 7.4691 7.5
100a 4.9471 107a 7.4691 88.87

25 singlet∆E (eV): 2.19Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.5083 109a 8.5944 3.88
104a 5.8520 109a 8.5944 90.93

26 singlet∆E (eV): 2.20Osc. strength : 3.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5102 106a 7.1163 61.27
99a 4.8376 107a 7.4691 30.73
100a 4.9471 107a 7.4691 5.23

27 singlet∆E (eV): 2.23Osc. strength : 3.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5102 106a 7.1163 36.29
99a 4.8376 107a 7.4691 58.77
100a 4.9471 107a 7.4691 3.28

28 singlet∆E (eV): 2.26Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 108a 8.4104 1.73
102a 5.5083 108a 8.4104 2.88
103a 5.5127 108a 8.4104 68.69
103a 5.5127 110a 8.8803 20.4
103a 5.5127 111a 8.9022 1.13
103a 5.5127 112a 8.9516 2.16

29 singlet∆E (eV): 2.34Osc. strength : 2.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 106a 7.1163 12.97
97a 4.3897 106a 7.1163 84.45
98a 4.5102 107a 7.4691 1.35

30 singlet∆E (eV): 2.34Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 106a 7.1163 77.48
97a 4.3897 106a 7.1163 11.74
102a 5.5083 108a 8.4104 2.66
104a 5.8520 110a 8.8803 2.69

31 singlet∆E (eV): 2.34Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 106a 7.1163 6.97
101a 5.4855 108a 8.4104 1.42
102a 5.5083 108a 8.4104 31.91
102a 5.5083 110a 8.8803 8.31
102a 5.5083 111a 8.9022 1.23
102a 5.5083 112a 8.9516 2.51
104a 5.8520 108a 8.4104 3.18
104a 5.8520 110a 8.8803 34.99
104a 5.8520 111a 8.9022 2.29

32 singlet∆E (eV): 2.36Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 109a 8.5944 33.7
101a 5.4855 110a 8.8803 7.17
101a 5.4855 111a 8.9022 26.38
101a 5.4855 112a 8.9516 11.48
102a 5.5083 109a 8.5944 3.83
102a 5.5083 110a 8.8803 1.79
102a 5.5083 111a 8.9022 4.79
102a 5.5083 112a 8.9516 1.71
104a 5.8520 111a 8.9022 4.65

33 singlet∆E (eV): 2.40Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 109a 8.5944 4.25
101a 5.4855 111a 8.9022 4.15
101a 5.4855 112a 8.9516 1.53
102a 5.5083 111a 8.9022 6.03
102a 5.5083 112a 8.9516 2.17
103a 5.5127 111a 8.9022 1.06
104a 5.8520 109a 8.5944 2.8
104a 5.8520 110a 8.8803 6.04
104a 5.8520 111a 8.9022 63.48

34 singlet∆E (eV): 2.43Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.5083 108a 8.4104 23.71
102a 5.5083 110a 8.8803 8.59
103a 5.5127 108a 8.4104 11.53
103a 5.5127 110a 8.8803 14.12
103a 5.5127 112a 8.9516 1.65
104a 5.8520 110a 8.8803 9.69
104a 5.8520 111a 8.9022 1.21
104a 5.8520 112a 8.9516 24.4

35 singlet∆E (eV): 2.43Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.5083 108a 8.4104 19.44
102a 5.5083 111a 8.9022 1.2
102a 5.5083 112a 8.9516 1.25
104a 5.8520 108a 8.4104 1.56
104a 5.8520 110a 8.8803 11.66
104a 5.8520 111a 8.9022 7.85
104a 5.8520 112a 8.9516 48.95
104a 5.8520 115a 9.2492 1.34

36 singlet∆E (eV): 2.44Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 110a 8.8803 2.49
102a 5.5083 108a 8.4104 7.53
102a 5.5083 110a 8.8803 10.21
103a 5.5127 108a 8.4104 15.77
103a 5.5127 110a 8.8803 40.23
103a 5.5127 111a 8.9022 1.62
103a 5.5127 112a 8.9516 8.14
104a 5.8520 110a 8.8803 1.93
104a 5.8520 112a 8.9516 6.81

37 singlet∆E (eV): 2.46Osc. strength : 2.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 106a 7.1163 1.03
95a 4.2527 106a 7.1163 95.68

38 singlet∆E (eV): 2.53Osc. strength : 5.88E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 108a 8.4104 90.14
101a 5.4855 109a 8.5944 1.13
102a 5.5083 108a 8.4104 4.48

39 singlet∆E (eV): 2.53Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.6549 105a 6.2171 1.1
91a 3.0288 105a 6.2171 1.21
92a 3.1844 105a 6.2171 93.3
94a 4.1448 106a 7.1163 1.96

40 singlet∆E (eV): 2.55Osc. strength : 3.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.1844 105a 6.2171 2.42
94a 4.1448 106a 7.1163 90.31
96a 4.3491 107a 7.4691 1.3
98a 4.5102 107a 7.4691 2.18

41 singlet∆E (eV): 2.56Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 106a 7.1163 2.21
98a 4.5102 107a 7.4691 8.68
102a 5.5083 109a 8.5944 2.1
104a 5.8520 113a 9.0931 77.45
104a 5.8520 114a 9.1762 3.89

42 singlet∆E (eV): 2.56Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 106a 7.1163 1.07
97a 4.3897 106a 7.1163 1.49
98a 4.5102 107a 7.4691 84.18
104a 5.8520 113a 9.0931 8.96

43 singlet∆E (eV): 2.58Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 108a 8.4104 2.57
101a 5.4855 109a 8.5944 45.28
101a 5.4855 110a 8.8803 3.63
101a 5.4855 111a 8.9022 21.97
101a 5.4855 112a 8.9516 7.96
102a 5.5083 109a 8.5944 9.07
102a 5.5083 111a 8.9022 1.98
104a 5.8520 113a 9.0931 2.17

44 singlet∆E (eV): 2.61Osc. strength : 9.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 109a 8.5944 8.64
102a 5.5083 109a 8.5944 70.85
103a 5.5127 109a 8.5944 7.27
104a 5.8520 109a 8.5944 2.89
104a 5.8520 110a 8.8803 1.62
104a 5.8520 111a 8.9022 1.58
104a 5.8520 113a 9.0931 1.37

45 singlet∆E (eV): 2.67Osc. strength : 4.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 106a 7.1163 27.9
94a 4.1448 106a 7.1163 1.54
94a 4.1448 107a 7.4691 1.43
96a 4.3491 107a 7.4691 64.88
103a 5.5127 109a 8.5944 1.03

46 singlet∆E (eV): 2.68Osc. strength : 2.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 106a 7.1163 11.49
96a 4.3491 107a 7.4691 2.86
97a 4.3897 107a 7.4691 82.46

47 singlet∆E (eV): 2.69Osc. strength : 5.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 109a 8.5944 4.48
102a 5.5083 109a 8.5944 5.02
103a 5.5127 109a 8.5944 86.79

48 singlet∆E (eV): 2.71Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.5083 111a 8.9022 1.61
104a 5.8520 113a 9.0931 4.25
104a 5.8520 114a 9.1762 87.59

49 singlet∆E (eV): 2.73Osc. strength : 7.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0288 105a 6.2171 2.89
93a 3.9884 106a 7.1163 53.89
96a 4.3491 107a 7.4691 26.84
97a 4.3897 107a 7.4691 13.93
98a 4.5102 107a 7.4691 1.03

50 singlet∆E (eV): 2.74Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0288 105a 6.2171 94.52
92a 3.1844 105a 6.2171 1.25
93a 3.9884 106a 7.1163 2.54

51 singlet∆E (eV): 2.79Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 110a 8.8803 1.27
102a 5.5083 110a 8.8803 7.34
102a 5.5083 111a 8.9022 2.75
102a 5.5083 112a 8.9516 2.59
104a 5.8520 110a 8.8803 9.95
104a 5.8520 115a 9.2492 71.96

52 singlet∆E (eV): 2.81Osc. strength : 2.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 107a 7.4691 97.12

53 singlet∆E (eV): 2.86Osc. strength : 6.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 108a 8.4104 1.64
101a 5.4855 111a 8.9022 2.01
101a 5.4855 112a 8.9516 1.52
102a 5.5083 110a 8.8803 10.72
102a 5.5083 111a 8.9022 34.74
102a 5.5083 112a 8.9516 25.33
102a 5.5083 114a 9.1762 1.41
103a 5.5127 111a 8.9022 2.75
103a 5.5127 112a 8.9516 1.98
104a 5.8520 110a 8.8803 2.75

54 singlet∆E (eV): 2.88Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 108a 8.4104 1.99
101a 5.4855 110a 8.8803 1.45
102a 5.5083 110a 8.8803 32.03
102a 5.5083 111a 8.9022 10.36
102a 5.5083 112a 8.9516 6.45
103a 5.5127 110a 8.8803 2.16
104a 5.8520 110a 8.8803 8.69
104a 5.8520 111a 8.9022 6.16
104a 5.8520 112a 8.9516 11.85
104a 5.8520 115a 9.2492 9.46

55 singlet∆E (eV): 2.92Osc. strength : 7.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 106a 7.1163 2.07
93a 3.9884 107a 7.4691 2.31
94a 4.1448 107a 7.4691 92.95

56 singlet∆E (eV): 2.93Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 110a 8.8803 1.67
100a 4.9471 111a 8.9022 2.01
101a 5.4855 112a 8.9516 2
102a 5.5083 110a 8.8803 1.48
102a 5.5083 111a 8.9022 16.7
102a 5.5083 112a 8.9516 35.27
103a 5.5127 112a 8.9516 2.94
104a 5.8520 110a 8.8803 7.27
104a 5.8520 111a 8.9022 8.71
104a 5.8520 112a 8.9516 2.92

57 singlet∆E (eV): 2.94Osc. strength : 4.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 108a 8.4104 1.56
100a 4.9471 108a 8.4104 89.7
102a 5.5083 110a 8.8803 1.65

58 singlet∆E (eV): 2.95Osc. strength : 9.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 112a 8.9516 1.99
102a 5.5083 111a 8.9022 4.19
102a 5.5083 112a 8.9516 5.15
103a 5.5127 110a 8.8803 1.74
103a 5.5127 111a 8.9022 41.21
103a 5.5127 112a 8.9516 41.18

59 singlet∆E (eV): 2.95Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.6549 105a 6.2171 96.37
92a 3.1844 105a 6.2171 1.04

60 singlet∆E (eV): 2.97Osc. strength : 4.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 110a 8.8803 9.01
101a 5.4855 111a 8.9022 33.44
101a 5.4855 112a 8.9516 45.4
102a 5.5083 112a 8.9516 1.33
103a 5.5127 111a 8.9022 3.69
103a 5.5127 112a 8.9516 2.89

61 singlet∆E (eV): 3.01Osc. strength : 6.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 113a 9.0931 1.35
101a 5.4855 113a 9.0931 2.7
102a 5.5083 113a 9.0931 70.91
102a 5.5083 114a 9.1762 7.32
103a 5.5127 113a 9.0931 6.19
104a 5.8520 116a 9.4552 4.49

62 singlet∆E (eV): 3.02Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 108a 8.4104 94.6
100a 4.9471 108a 8.4104 1.33
102a 5.5083 110a 8.8803 1.05

63 singlet∆E (eV): 3.02Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.5083 112a 8.9516 1.46
102a 5.5083 113a 9.0931 1.85
102a 5.5083 114a 9.1762 6.1
104a 5.8520 116a 9.4552 69.55
104a 5.8520 117a 9.5406 13.89

64 singlet∆E (eV): 3.05Osc. strength : 4.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 107a 7.4691 94.08
94a 4.1448 107a 7.4691 2.86

65 singlet∆E (eV): 3.07Osc. strength : 6.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 109a 8.5944 4.63
102a 5.5083 114a 9.1762 2.08
102a 5.5083 117a 9.5406 1.19
104a 5.8520 116a 9.4552 11.54
104a 5.8520 117a 9.5406 73.56
104a 5.8520 118a 9.6896 2.85

66 singlet∆E (eV): 3.09Osc. strength : 2.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 112a 8.9516 2.56
101a 5.4855 113a 9.0931 1.7
102a 5.5083 111a 8.9022 1.09
102a 5.5083 113a 9.0931 4.54
103a 5.5127 110a 8.8803 10.02
103a 5.5127 111a 8.9022 21.66
103a 5.5127 112a 8.9516 15.28
103a 5.5127 113a 9.0931 37.6

67 singlet∆E (eV): 3.10Osc. strength : 7.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 110a 8.8803 48.03
101a 5.4855 112a 8.9516 10.78
101a 5.4855 113a 9.0931 23.38
101a 5.4855 115a 9.2492 3.23
102a 5.5083 110a 8.8803 1.86
102a 5.5083 112a 8.9516 1.61
103a 5.5127 111a 8.9022 3.56
103a 5.5127 112a 8.9516 3.77

68 singlet∆E (eV): 3.11Osc. strength : 3.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 109a 8.5944 80.93
101a 5.4855 110a 8.8803 1.97
101a 5.4855 113a 9.0931 3.44
103a 5.5127 113a 9.0931 1.73
104a 5.8520 117a 9.5406 3.34

69 singlet∆E (eV): 3.12Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 109a 8.5944 8.67
101a 5.4855 110a 8.8803 14.09
101a 5.4855 111a 8.9022 2.03
101a 5.4855 112a 8.9516 6.65
101a 5.4855 113a 9.0931 36.98
101a 5.4855 114a 9.1762 6.91
102a 5.5083 110a 8.8803 2.03
102a 5.5083 113a 9.0931 4.15
103a 5.5127 110a 8.8803 2.33
103a 5.5127 111a 8.9022 2.53

70 singlet∆E (eV): 3.13Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 110a 8.8803 1.79
101a 5.4855 113a 9.0931 18.5
101a 5.4855 114a 9.1762 2.86
102a 5.5083 113a 9.0931 1.01
103a 5.5127 110a 8.8803 3.03
103a 5.5127 111a 8.9022 10.86
103a 5.5127 112a 8.9516 10.33
103a 5.5127 113a 9.0931 39.89
103a 5.5127 114a 9.1762 7.86

71 singlet∆E (eV): 3.16Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 114a 9.1762 1.78
102a 5.5083 111a 8.9022 1.47
102a 5.5083 112a 8.9516 1.41
102a 5.5083 113a 9.0931 7.67
102a 5.5083 114a 9.1762 49.6
102a 5.5083 115a 9.2492 5.78
103a 5.5127 113a 9.0931 1.73
103a 5.5127 114a 9.1762 14.56
103a 5.5127 115a 9.2492 1.24
104a 5.8520 116a 9.4552 5.29

72 singlet∆E (eV): 3.17Osc. strength : 7.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 114a 9.1762 2.34
102a 5.5083 113a 9.0931 1.5
102a 5.5083 114a 9.1762 13.6
103a 5.5127 111a 8.9022 2.62
103a 5.5127 112a 8.9516 2.53
103a 5.5127 113a 9.0931 4.39
103a 5.5127 114a 9.1762 60.18
103a 5.5127 115a 9.2492 1.46
103a 5.5127 116a 9.4552 4.54

73 singlet∆E (eV): 3.19Osc. strength : 4.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 109a 8.5944 2.02
98a 4.5102 109a 8.5944 1.01
99a 4.8376 109a 8.5944 92.68

74 singlet∆E (eV): 3.20Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 105a 6.2171 96.08

75 singlet∆E (eV): 3.23Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 115a 9.2492 2.89
102a 5.5083 114a 9.1762 4.23
102a 5.5083 115a 9.2492 68.56
103a 5.5127 115a 9.2492 4.73
104a 5.8520 116a 9.4552 2.84
104a 5.8520 118a 9.6896 1.5
104a 5.8520 119a 9.7815 4.09

76 singlet∆E (eV): 3.24Osc. strength : 5.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 110a 8.8803 3.09
101a 5.4855 111a 8.9022 1.76
101a 5.4855 112a 8.9516 1.75
101a 5.4855 113a 9.0931 4.83
101a 5.4855 114a 9.1762 43.49
101a 5.4855 115a 9.2492 31.46
101a 5.4855 116a 9.4552 2.77
101a 5.4855 117a 9.5406 1.06
102a 5.5083 114a 9.1762 2.11
102a 5.5083 115a 9.2492 1.79

77 singlet∆E (eV): 3.27Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a 5.5083 115a 9.2492 1.83
104a 5.8520 117a 9.5406 3.49
104a 5.8520 118a 9.6896 88.06

78 singlet∆E (eV): 3.28Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 108a 8.4104 6.52
97a 4.3897 108a 8.4104 12.76
98a 4.5102 108a 8.4104 42.42
101a 5.4855 114a 9.1762 1.23
102a 5.5083 115a 9.2492 4.31
103a 5.5127 115a 9.2492 24.93
103a 5.5127 116a 9.4552 1.34

79 singlet∆E (eV): 3.29Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 108a 8.4104 3.9
97a 4.3897 108a 8.4104 6.35
98a 4.5102 108a 8.4104 21.43
101a 5.4855 114a 9.1762 5
102a 5.5083 115a 9.2492 2.56
103a 5.5127 111a 8.9022 1.2
103a 5.5127 115a 9.2492 48.92
103a 5.5127 116a 9.4552 3.5

80 singlet∆E (eV): 3.30Osc. strength : 1.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 112a 8.9516 1.8
101a 5.4855 113a 9.0931 3.68
101a 5.4855 114a 9.1762 29.35
101a 5.4855 115a 9.2492 51.39
102a 5.5083 114a 9.1762 1.62
102a 5.5083 115a 9.2492 1.1
103a 5.5127 115a 9.2492 6.46

81 singlet∆E (eV): 3.35Osc. strength : 3.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 4.9471 110a 8.8803 1.3
100a 4.9471 111a 8.9022 2.64
102a 5.5083 114a 9.1762 2.47
102a 5.5083 115a 9.2492 1.36
102a 5.5083 116a 9.4552 4.65
104a 5.8520 119a 9.7815 79.73
104a 5.8520 122a 10.1742 1.21

82 singlet∆E (eV): 3.38Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 111a 8.9022 8.03
99a 4.8376 112a 8.9516 2.36
100a 4.9471 110a 8.8803 9.88
100a 4.9471 111a 8.9022 58.67
100a 4.9471 112a 8.9516 1.67
102a 5.5083 111a 8.9022 2.71
102a 5.5083 112a 8.9516 2.29
102a 5.5083 115a 9.2492 1
102a 5.5083 116a 9.4552 3.89
104a 5.8520 119a 9.7815 2.2

83 singlet∆E (eV): 3.40Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 110a 8.8803 11.38
99a 4.8376 111a 8.9022 2.64
99a 4.8376 112a 8.9516 1.23
100a 4.9471 110a 8.8803 41.65
100a 4.9471 111a 8.9022 15.78
100a 4.9471 112a 8.9516 17.51
102a 5.5083 110a 8.8803 1.38

84 singlet∆E (eV): 3.42Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 109a 8.5944 1.88
98a 4.5102 109a 8.5944 5.56
99a 4.8376 110a 8.8803 27.38
100a 4.9471 110a 8.8803 3.53
100a 4.9471 111a 8.9022 1.63
100a 4.9471 112a 8.9516 46.38
102a 5.5083 110a 8.8803 1.74
102a 5.5083 115a 9.2492 1.5
102a 5.5083 116a 9.4552 2.05

85 singlet∆E (eV): 3.43Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 108a 8.4104 2.39
96a 4.3491 109a 8.5944 1.03
97a 4.3897 108a 8.4104 1.27
98a 4.5102 109a 8.5944 3.69
99a 4.8376 110a 8.8803 1.73
100a 4.9471 112a 8.9516 3.38
101a 5.4855 116a 9.4552 3.86
102a 5.5083 116a 9.4552 51.14
102a 5.5083 117a 9.5406 1.45
102a 5.5083 118a 9.6896 1.05

86 singlet∆E (eV): 3.43Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 109a 8.5944 1.79
98a 4.5102 109a 8.5944 4.39
102a 5.5083 116a 9.4552 6.6
103a 5.5127 114a 9.1762 4.2
103a 5.5127 115a 9.2492 2.72
103a 5.5127 116a 9.4552 65.18
104a 5.8520 119a 9.7815 2.21

87 singlet∆E (eV): 3.45Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 109a 8.5944 11.76
97a 4.3897 109a 8.5944 4.77
98a 4.5102 109a 8.5944 52.28
99a 4.8376 109a 8.5944 1.43
99a 4.8376 110a 8.8803 1.77
99a 4.8376 111a 8.9022 4.79
99a 4.8376 112a 8.9516 1.1
100a 4.9471 112a 8.9516 2.8
102a 5.5083 116a 9.4552 8.34
103a 5.5127 116a 9.4552 1.69

88 singlet∆E (eV): 3.46Osc. strength : 5.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 108a 8.4104 18.11
96a 4.3491 108a 8.4104 3.76
98a 4.5102 108a 8.4104 2.93
98a 4.5102 109a 8.5944 1.1
99a 4.8376 110a 8.8803 1.33
99a 4.8376 111a 8.9022 27.37
99a 4.8376 112a 8.9516 32.79
99a 4.8376 114a 9.1762 1.51
100a 4.9471 110a 8.8803 1.27
103a 5.5127 116a 9.4552 1.32

89 singlet∆E (eV): 3.47Osc. strength : 9.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 108a 8.4104 47.08
96a 4.3491 108a 8.4104 8.56
97a 4.3897 108a 8.4104 10.46
99a 4.8376 111a 8.9022 7.08
99a 4.8376 112a 8.9516 12.12
102a 5.5083 116a 9.4552 4.58

90 singlet∆E (eV): 3.48Osc. strength : 5.74E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 108a 8.4104 3.28
95a 4.2527 108a 8.4104 4.22
97a 4.3897 108a 8.4104 59.86
98a 4.5102 108a 8.4104 22.37
101a 5.4855 116a 9.4552 1.59

91 singlet∆E (eV): 3.50Osc. strength : 5.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.6549 106a 7.1163 2.7
91a 3.0288 106a 7.1163 1.19
92a 3.1844 106a 7.1163 94.98

92 singlet∆E (eV): 3.52Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 109a 8.5944 2.08
97a 4.3897 108a 8.4104 1.99
101a 5.4855 114a 9.1762 1.23
101a 5.4855 115a 9.2492 3.28
101a 5.4855 116a 9.4552 48.5
101a 5.4855 117a 9.5406 24.96
102a 5.5083 116a 9.4552 2.97
102a 5.5083 117a 9.5406 4.79

93 singlet∆E (eV): 3.55Osc. strength : 7.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 111a 8.9022 1.49
99a 4.8376 113a 9.0931 12.34
99a 4.8376 114a 9.1762 1.62
100a 4.9471 113a 9.0931 56.58
100a 4.9471 114a 9.1762 7.63
102a 5.5083 117a 9.5406 5.03
104a 5.8520 113a 9.0931 1.1
104a 5.8520 120a 9.9993 7.19

94 singlet∆E (eV): 3.56Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 109a 8.5944 22.3
97a 4.3897 109a 8.5944 4.52
98a 4.5102 109a 8.5944 5.15
99a 4.8376 110a 8.8803 1.28
99a 4.8376 113a 9.0931 1.29
100a 4.9471 113a 9.0931 2.39
102a 5.5083 116a 9.4552 1.37
102a 5.5083 117a 9.5406 40.21
103a 5.5127 117a 9.5406 2.87
104a 5.8520 120a 9.9993 8.82

95 singlet∆E (eV): 3.56Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 109a 8.5944 13.55
97a 4.3897 109a 8.5944 2.88
98a 4.5102 109a 8.5944 2.4
99a 4.8376 113a 9.0931 1.02
100a 4.9471 113a 9.0931 2.32
101a 5.4855 116a 9.4552 1.19
104a 5.8520 120a 9.9993 37.15
104a 5.8520 121a 10.0163 30.14

96 singlet∆E (eV): 3.57Osc. strength : 7.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 108a 8.4104 1.87
96a 4.3491 109a 8.5944 23.29
97a 4.3897 109a 8.5944 4.21
98a 4.5102 109a 8.5944 3.28
99a 4.8376 110a 8.8803 2.14
100a 4.9471 113a 9.0931 8.5
101a 5.4855 116a 9.4552 4.4
102a 5.5083 116a 9.4552 1.14
102a 5.5083 117a 9.5406 23.2
103a 5.5127 117a 9.5406 2.31

97 singlet∆E (eV): 3.57Osc. strength : 9.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 109a 8.5944 1.01
101a 5.4855 116a 9.4552 21.58
101a 5.4855 117a 9.5406 53.79
101a 5.4855 118a 9.6896 11.52
102a 5.5083 118a 9.6896 1.04
103a 5.5127 117a 9.5406 3.29

98 singlet∆E (eV): 3.58Osc. strength : 6.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 109a 8.5944 3.67
99a 4.8376 110a 8.8803 1.03
100a 4.9471 110a 8.8803 1.11
100a 4.9471 113a 9.0931 2.61
102a 5.5083 117a 9.5406 1.35
104a 5.8520 120a 9.9993 24.48
104a 5.8520 121a 10.0163 56.2

99 singlet∆E (eV): 3.59Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 110a 8.8803 19.72
99a 4.8376 111a 8.9022 1.7
99a 4.8376 113a 9.0931 28.81
99a 4.8376 114a 9.1762 2.71
100a 4.9471 110a 8.8803 8.4
100a 4.9471 111a 8.9022 1.79
100a 4.9471 112a 8.9516 9.49
100a 4.9471 113a 9.0931 3.6
100a 4.9471 115a 9.2492 1.55
101a 5.4855 117a 9.5406 1.24

100 singlet∆E (eV): 3.61Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 108a 8.4104 10.54
95a 4.2527 108a 8.4104 8.62
96a 4.3491 108a 8.4104 68.2
96a 4.3491 109a 8.5944 3
98a 4.5102 108a 8.4104 4.1

101 singlet∆E (eV): 3.61Osc. strength : 9.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 110a 8.8803 15.7
99a 4.8376 111a 8.9022 1.58
99a 4.8376 112a 8.9516 7.29
99a 4.8376 113a 9.0931 29.81
99a 4.8376 114a 9.1762 6.67
100a 4.9471 110a 8.8803 13.55
100a 4.9471 112a 8.9516 4.82
100a 4.9471 113a 9.0931 7.43
100a 4.9471 114a 9.1762 2.04
100a 4.9471 115a 9.2492 1.45

102 singlet∆E (eV): 3.62Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a 5.4855 117a 9.5406 3.58
102a 5.5083 117a 9.5406 4.15
102a 5.5083 118a 9.6896 3.88
103a 5.5127 114a 9.1762 1.84
103a 5.5127 117a 9.5406 56.28
103a 5.5127 118a 9.6896 14.53
103a 5.5127 119a 9.7815 2.84
103a 5.5127 123a 10.2759 1.19
104a 5.8520 121a 10.0163 1.05

103 singlet∆E (eV): 3.64Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5102 111a 8.9022 1.59
99a 4.8376 110a 8.8803 1.6
99a 4.8376 111a 8.9022 13.99
99a 4.8376 112a 8.9516 8
99a 4.8376 114a 9.1762 3.04
100a 4.9471 110a 8.8803 1.8
100a 4.9471 111a 8.9022 1.86
100a 4.9471 114a 9.1762 4.07
101a 5.4855 118a 9.6896 1.21
102a 5.5083 118a 9.6896 33

104 singlet∆E (eV): 3.66Osc. strength : 7.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 108a 8.4104 61.57
95a 4.2527 108a 8.4104 1.28
96a 4.3491 108a 8.4104 7.88
97a 4.3897 108a 8.4104 1.5
98a 4.5102 108a 8.4104 1.23
99a 4.8376 111a 8.9022 5.65
99a 4.8376 112a 8.9516 5.29
99a 4.8376 113a 9.0931 1.11
102a 5.5083 118a 9.6896 2.71
103a 5.5127 117a 9.5406 1.08

105 singlet∆E (eV): 3.66Osc. strength : 2.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 108a 8.4104 15.42
96a 4.3491 108a 8.4104 3.39
98a 4.5102 111a 8.9022 1.63
99a 4.8376 110a 8.8803 1.92
99a 4.8376 111a 8.9022 13.57
99a 4.8376 112a 8.9516 14.21
99a 4.8376 113a 9.0931 4.16
99a 4.8376 114a 9.1762 1.27
100a 4.9471 111a 8.9022 2.36
100a 4.9471 112a 8.9516 1.86

106 singlet∆E (eV): 3.69Osc. strength : 9.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.0751 105a 6.2171 4.57
97a 4.3897 109a 8.5944 6.88
100a 4.9471 114a 9.1762 2.1
101a 5.4855 117a 9.5406 1.49
103a 5.5127 117a 9.5406 20.64
103a 5.5127 118a 9.6896 42.84
103a 5.5127 119a 9.7815 2.4
103a 5.5127 121a 10.0163 3.91
103a 5.5127 124a 10.3753 1.26
103a 5.5127 125a 10.4227 1.61

107 singlet∆E (eV): 3.70Osc. strength : 2.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 109a 8.5944 1.35
96a 4.3491 109a 8.5944 4.36
97a 4.3897 109a 8.5944 51.19
98a 4.5102 109a 8.5944 9.78
98a 4.5102 110a 8.8803 2.37
98a 4.5102 111a 8.9022 1.23
100a 4.9471 114a 9.1762 6.2
102a 5.5083 118a 9.6896 1.03
103a 5.5127 117a 9.5406 2.65
103a 5.5127 118a 9.6896 6.89

108 singlet∆E (eV): 3.70Osc. strength : 8.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.0751 105a 6.2171 16.14
91a 3.0288 106a 7.1163 71.87
92a 3.1844 106a 7.1163 1.08
92a 3.1844 107a 7.4691 1.97
97a 4.3897 109a 8.5944 1.68
101a 5.4855 118a 9.6896 1.82

109 singlet∆E (eV): 3.70Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.0751 105a 6.2171 20.33
91a 3.0288 106a 7.1163 13.63
97a 4.3897 109a 8.5944 7.88
98a 4.5102 109a 8.5944 1.5
99a 4.8376 112a 8.9516 1.08
99a 4.8376 114a 9.1762 2.13
99a 4.8376 115a 9.2492 1.01
100a 4.9471 113a 9.0931 2.37
100a 4.9471 114a 9.1762 22.45
101a 5.4855 116a 9.4552 1.58

110 singlet∆E (eV): 3.71Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.0751 105a 6.2171 26.44
91a 3.0288 106a 7.1163 8.43
97a 4.3897 109a 8.5944 2.91
99a 4.8376 112a 8.9516 2.04
99a 4.8376 113a 9.0931 1.25
99a 4.8376 114a 9.1762 2.56
99a 4.8376 115a 9.2492 1.02
100a 4.9471 113a 9.0931 2.72
100a 4.9471 114a 9.1762 24.66
101a 5.4855 116a 9.4552 1.97

111 singlet∆E (eV): 3.71Osc. strength : 2.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.0751 105a 6.2171 25.05
101a 5.4855 116a 9.4552 3.65
101a 5.4855 117a 9.5406 3.41
101a 5.4855 118a 9.6896 40.88
101a 5.4855 119a 9.7815 3.76
101a 5.4855 123a 10.2759 2.14
101a 5.4855 125a 10.4227 2.12
101a 5.4855 129a 10.7025 1.08
101a 5.4855 130a 10.7461 1.02
102a 5.5083 118a 9.6896 1.59

112 singlet∆E (eV): 3.72Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 110a 8.8803 1.91
99a 4.8376 113a 9.0931 1.2
99a 4.8376 114a 9.1762 8.22
100a 4.9471 112a 8.9516 1.65
100a 4.9471 113a 9.0931 1.42
100a 4.9471 114a 9.1762 3.68
100a 4.9471 115a 9.2492 37.55
100a 4.9471 116a 9.4552 2.22
101a 5.4855 118a 9.6896 2.94
102a 5.5083 116a 9.4552 1.17

113 singlet∆E (eV): 3.73Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5102 110a 8.8803 1.58
99a 4.8376 115a 9.2492 3.88
100a 4.9471 115a 9.2492 27.75
100a 4.9471 116a 9.4552 1.53
101a 5.4855 118a 9.6896 2.62
102a 5.5083 116a 9.4552 2.24
102a 5.5083 118a 9.6896 2.95
102a 5.5083 119a 9.7815 2.01
104a 5.8520 122a 10.1742 36.75
104a 5.8520 123a 10.2759 4.01

114 singlet∆E (eV): 3.77Osc. strength : 5.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.3897 110a 8.8803 3.07
98a 4.5102 110a 8.8803 1.71
98a 4.5102 111a 8.9022 2.44
99a 4.8376 113a 9.0931 2.09
99a 4.8376 114a 9.1762 9.69
99a 4.8376 115a 9.2492 1.68
100a 4.9471 114a 9.1762 1.95
100a 4.9471 115a 9.2492 3.27
102a 5.5083 117a 9.5406 1.37
102a 5.5083 118a 9.6896 1.6

115 singlet∆E (eV): 3.77Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.3897 110a 8.8803 1.02
97a 4.3897 111a 8.9022 2.67
97a 4.3897 112a 8.9516 1.22
98a 4.5102 111a 8.9022 16.63
99a 4.8376 111a 8.9022 1.09
99a 4.8376 113a 9.0931 3.96
99a 4.8376 114a 9.1762 28.01
100a 4.9471 113a 9.0931 2.2
100a 4.9471 114a 9.1762 9.09
100a 4.9471 115a 9.2492 3.1

116 singlet∆E (eV): 3.78Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 110a 8.8803 1.15
96a 4.3491 110a 8.8803 2.43
97a 4.3897 109a 8.5944 1.63
97a 4.3897 110a 8.8803 22.01
97a 4.3897 111a 8.9022 1.41
97a 4.3897 112a 8.9516 3.32
98a 4.5102 110a 8.8803 38.33
98a 4.5102 111a 8.9022 2.9
99a 4.8376 114a 9.1762 2.13
102a 5.5083 118a 9.6896 1.18

117 singlet∆E (eV): 3.79Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.3897 109a 8.5944 2.64
97a 4.3897 110a 8.8803 1.85
97a 4.3897 111a 8.9022 10.04
97a 4.3897 112a 8.9516 2.48
98a 4.5102 110a 8.8803 2.58
98a 4.5102 111a 8.9022 38.64
99a 4.8376 112a 8.9516 3.33
99a 4.8376 113a 9.0931 2.93
99a 4.8376 114a 9.1762 14.29
99a 4.8376 115a 9.2492 3.65

118 singlet∆E (eV): 3.80Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.3897 110a 8.8803 1.7
98a 4.5102 110a 8.8803 6.7
102a 5.5083 119a 9.7815 2.12
103a 5.5127 117a 9.5406 1.31
103a 5.5127 119a 9.7815 34.95
103a 5.5127 120a 9.9993 3.59
103a 5.5127 121a 10.0163 12.11
103a 5.5127 123a 10.2759 11.31
103a 5.5127 124a 10.3753 1.33
103a 5.5127 125a 10.4227 4.14

119 singlet∆E (eV): 3.82Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 111a 8.9022 3.32
97a 4.3897 110a 8.8803 4.44
97a 4.3897 111a 8.9022 3.16
98a 4.5102 110a 8.8803 3.35
98a 4.5102 111a 8.9022 7.26
98a 4.5102 112a 8.9516 60.72
99a 4.8376 115a 9.2492 1.07
102a 5.5083 119a 9.7815 4.62
103a 5.5127 119a 9.7815 1.17

120 singlet∆E (eV): 3.83Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 4.5102 112a 8.9516 4.93
99a 4.8376 115a 9.2492 6.91
102a 5.5083 118a 9.6896 1.49
102a 5.5083 119a 9.7815 55.11
102a 5.5083 121a 10.0163 1.06
103a 5.5127 119a 9.7815 3.4
104a 5.8520 123a 10.2759 16.17

121 singlet∆E (eV): 3.85Osc. strength : 8.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 111a 8.9022 1.04
99a 4.8376 115a 9.2492 29.08
99a 4.8376 116a 9.4552 2.3
100a 4.9471 115a 9.2492 5.75
100a 4.9471 116a 9.4552 5.12
103a 5.5127 118a 9.6896 7.95
103a 5.5127 119a 9.7815 23.59
103a 5.5127 121a 10.0163 4.5
103a 5.5127 123a 10.2759 1.29
103a 5.5127 125a 10.4227 1.01

122 singlet∆E (eV): 3.85Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 106a 7.1163 2.86
90a 2.6549 106a 7.1163 69.61
92a 3.1844 106a 7.1163 1.63
92a 3.1844 107a 7.4691 1.66
99a 4.8376 115a 9.2492 3.76
101a 5.4855 119a 9.7815 3.1
102a 5.5083 119a 9.7815 3.52
103a 5.5127 118a 9.6896 1.3
103a 5.5127 119a 9.7815 2.36
103a 5.5127 121a 10.0163 1.19

123 singlet∆E (eV): 3.86Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.6549 106a 7.1163 18.32
92a 3.1844 107a 7.4691 1.08
99a 4.8376 115a 9.2492 20.3
100a 4.9471 115a 9.2492 2.99
100a 4.9471 116a 9.4552 2.23
101a 5.4855 119a 9.7815 2.96
101a 5.4855 120a 9.9993 1.26
102a 5.5083 119a 9.7815 6.23
103a 5.5127 118a 9.6896 6.23
103a 5.5127 119a 9.7815 12.46

124 singlet∆E (eV): 3.86Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 3.1844 107a 7.4691 12.37
94a 4.1448 109a 8.5944 1.08
99a 4.8376 115a 9.2492 3.21
101a 5.4855 118a 9.6896 4.63
101a 5.4855 119a 9.7815 52.51
101a 5.4855 120a 9.9993 6.7
101a 5.4855 121a 10.0163 1.01
101a 5.4855 123a 10.2759 1.96
103a 5.5127 118a 9.6896 1.44
103a 5.5127 119a 9.7815 1.33

125 singlet∆E (eV): 3.87Osc. strength : 2.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 2.6549 106a 7.1163 4.14
90a 2.6549 107a 7.4691 1.25
91a 3.0288 106a 7.1163 1.75
92a 3.1844 107a 7.4691 77.91
101a 5.4855 119a 9.7815 8.78
101a 5.4855 120a 9.9993 1.16

126 singlet∆E (eV): 3.88Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 109a 8.5944 3.81
95a 4.2527 109a 8.5944 84.96
96a 4.3491 109a 8.5944 2.38

127 singlet∆E (eV): 3.90Osc. strength : 6.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.8040 105a 6.2171 1.74
93a 3.9884 108a 8.4104 1.4
94a 4.1448 109a 8.5944 4.2
96a 4.3491 111a 8.9022 2.23
98a 4.5102 113a 9.0931 1.09
99a 4.8376 115a 9.2492 2.2
102a 5.5083 120a 9.9993 4.05
102a 5.5083 121a 10.0163 2.58
102a 5.5083 122a 10.1742 3.74
102a 5.5083 123a 10.2759 1.92

128 singlet∆E (eV): 3.90Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 108a 8.4104 22.3
94a 4.1448 109a 8.5944 1.74
95a 4.2527 111a 8.9022 1.12
95a 4.2527 112a 8.9516 1.07
96a 4.3491 111a 8.9022 21.12
96a 4.3491 112a 8.9516 15.48
96a 4.3491 114a 9.1762 1.89
96a 4.3491 115a 9.2492 1.4
97a 4.3897 112a 8.9516 1.43
98a 4.5102 112a 8.9516 1.43

129 singlet∆E (eV): 3.90Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.8040 105a 6.2171 1.07
93a 3.9884 108a 8.4104 50.14
93a 3.9884 109a 8.5944 1.96
94a 4.1448 108a 8.4104 1.19
94a 4.1448 109a 8.5944 13.34
96a 4.3491 111a 8.9022 9.26
96a 4.3491 112a 8.9516 4.46
98a 4.5102 112a 8.9516 2.17
104a 5.8520 124a 10.3753 3.03
104a 5.8520 125a 10.4227 1.08

130 singlet∆E (eV): 3.91Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 108a 8.4104 3.28
94a 4.1448 109a 8.5944 3.59
96a 4.3491 111a 8.9022 8.54
96a 4.3491 112a 8.9516 7.33
96a 4.3491 114a 9.1762 1.23
101a 5.4855 129a 10.7025 1.14
102a 5.5083 118a 9.6896 6.31
102a 5.5083 121a 10.0163 16.75
102a 5.5083 123a 10.2759 2.51
102a 5.5083 130a 10.7461 1.55

131 singlet∆E (eV): 3.91Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 108a 8.4104 12.68
93a 3.9884 109a 8.5944 8.15
94a 4.1448 109a 8.5944 52.12
96a 4.3491 110a 8.8803 2.73
96a 4.3491 112a 8.9516 5.81
98a 4.5102 109a 8.5944 1.05
98a 4.5102 111a 8.9022 1.55
102a 5.5083 121a 10.0163 2.18
104a 5.8520 125a 10.4227 3.01

132 singlet∆E (eV): 3.94Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 109a 8.5944 1.3
96a 4.3491 110a 8.8803 1.53
96a 4.3491 112a 8.9516 2.38
96a 4.3491 113a 9.0931 9.76
96a 4.3491 114a 9.1762 1.2
97a 4.3897 111a 8.9022 1.36
98a 4.5102 113a 9.0931 62.06
98a 4.5102 114a 9.1762 9.88
104a 5.8520 124a 10.3753 1.46

133 singlet∆E (eV): 3.94Osc. strength : 9.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 114a 9.1762 1.76
99a 4.8376 115a 9.2492 3.41
99a 4.8376 116a 9.4552 2.57
100a 4.9471 116a 9.4552 10.96
101a 5.4855 118a 9.6896 5.93
101a 5.4855 120a 9.9993 5.53
101a 5.4855 121a 10.0163 20.38
101a 5.4855 122a 10.1742 1.25
101a 5.4855 125a 10.4227 1.41
101a 5.4855 126a 10.5679 2.13

134 singlet∆E (eV): 3.95Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.8040 105a 6.2171 4.31
93a 3.9884 108a 8.4104 1.21
95a 4.2527 111a 8.9022 1.04
95a 4.2527 112a 8.9516 1.08
96a 4.3491 111a 8.9022 1.92
96a 4.3491 113a 9.0931 1.15
97a 4.3897 110a 8.8803 1.21
97a 4.3897 111a 8.9022 17.78
97a 4.3897 112a 8.9516 19.01
99a 4.8376 115a 9.2492 2.83

135 singlet∆E (eV): 3.95Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 112a 8.9516 1.03
96a 4.3491 111a 8.9022 2.37
97a 4.3897 110a 8.8803 2.33
97a 4.3897 111a 8.9022 16.67
97a 4.3897 112a 8.9516 13.53
98a 4.5102 110a 8.8803 1.59
99a 4.8376 114a 9.1762 2.11
99a 4.8376 115a 9.2492 2.38
99a 4.8376 116a 9.4552 3.54
100a 4.9471 116a 9.4552 9.08

136 singlet∆E (eV): 3.96Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.8040 105a 6.2171 30.45
98a 4.5102 113a 9.0931 2.08
102a 5.5083 120a 9.9993 30.65
102a 5.5083 121a 10.0163 2.7
102a 5.5083 123a 10.2759 4.02
103a 5.5127 120a 9.9993 2.52
104a 5.8520 124a 10.3753 3.39
104a 5.8520 125a 10.4227 4.37
104a 5.8520 126a 10.5679 1.81
104a 5.8520 127a 10.6264 2.26

137 singlet∆E (eV): 3.97Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.8040 105a 6.2171 45.65
93a 3.9884 109a 8.5944 3.06
97a 4.3897 111a 8.9022 2.54
97a 4.3897 112a 8.9516 5.26
101a 5.4855 120a 9.9993 1.18
102a 5.5083 120a 9.9993 18.47
102a 5.5083 121a 10.0163 1.27
102a 5.5083 123a 10.2759 1.13
104a 5.8520 124a 10.3753 3.27
104a 5.8520 125a 10.4227 4.09

138 singlet∆E (eV): 3.98Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 109a 8.5944 14.62
94a 4.1448 109a 8.5944 10.28
95a 4.2527 109a 8.5944 1.09
96a 4.3491 110a 8.8803 13.57
96a 4.3491 111a 8.9022 14.99
96a 4.3491 112a 8.9516 13.39
96a 4.3491 113a 9.0931 1.76
97a 4.3897 112a 8.9516 2.39
98a 4.5102 111a 8.9022 2.42
98a 4.5102 112a 8.9516 2.15

139 singlet∆E (eV): 3.99Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.8040 105a 6.2171 1.54
91a 3.0288 107a 7.4691 1.09
93a 3.9884 109a 8.5944 48.8
93a 3.9884 111a 8.9022 1.1
94a 4.1448 109a 8.5944 3.37
95a 4.2527 109a 8.5944 2.28
95a 4.2527 110a 8.8803 2.54
96a 4.3491 110a 8.8803 4.47
96a 4.3491 111a 8.9022 3.09
96a 4.3491 112a 8.9516 3.53

140 singlet∆E (eV): 4.01Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.8040 105a 6.2171 2.44
96a 4.3491 110a 8.8803 1.26
99a 4.8376 116a 9.4552 2.42
101a 5.4855 118a 9.6896 1.06
101a 5.4855 119a 9.7815 8.65
101a 5.4855 120a 9.9993 8.56
101a 5.4855 123a 10.2759 10.38
101a 5.4855 125a 10.4227 1.87
101a 5.4855 128a 10.6711 3.9
102a 5.5083 120a 9.9993 1.39

141 singlet∆E (eV): 4.01Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 109a 8.5944 2.59
96a 4.3491 113a 9.0931 18.08
96a 4.3491 114a 9.1762 3.7
97a 4.3897 112a 8.9516 1.35
98a 4.5102 113a 9.0931 3.21
99a 4.8376 116a 9.4552 1.75
101a 5.4855 119a 9.7815 4.9
101a 5.4855 120a 9.9993 13.77
101a 5.4855 123a 10.2759 8.42
101a 5.4855 125a 10.4227 2.08

142 singlet∆E (eV): 4.02Osc. strength : 5.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 110a 8.8803 1.39
95a 4.2527 110a 8.8803 18.5
95a 4.2527 111a 8.9022 3.89
96a 4.3491 110a 8.8803 1.53
96a 4.3491 111a 8.9022 2.03
96a 4.3491 112a 8.9516 1.16
96a 4.3491 113a 9.0931 1.12
97a 4.3897 110a 8.8803 2.34
98a 4.5102 110a 8.8803 4.71
98a 4.5102 112a 8.9516 2.08

143 singlet∆E (eV): 4.02Osc. strength : 8.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 113a 9.0931 2.46
96a 4.3491 111a 8.9022 1.6
96a 4.3491 112a 8.9516 1.98
96a 4.3491 113a 9.0931 34.73
96a 4.3491 114a 9.1762 6.45
97a 4.3897 110a 8.8803 1.79
97a 4.3897 112a 8.9516 1.81
97a 4.3897 113a 9.0931 1.03
98a 4.5102 111a 8.9022 1.38
98a 4.5102 113a 9.0931 4.25

144 singlet∆E (eV): 4.02Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 110a 8.8803 10.91
95a 4.2527 111a 8.9022 1.4
96a 4.3491 112a 8.9516 1.14
97a 4.3897 110a 8.8803 1.59
98a 4.5102 110a 8.8803 2.2
98a 4.5102 112a 8.9516 1.53
99a 4.8376 116a 9.4552 1.03
100a 4.9471 116a 9.4552 2.19
102a 5.5083 121a 10.0163 3.16
102a 5.5083 123a 10.2759 13.67

145 singlet∆E (eV): 4.03Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.8040 105a 6.2171 3.84
95a 4.2527 110a 8.8803 9.83
95a 4.2527 111a 8.9022 4.23
96a 4.3491 110a 8.8803 1.03
96a 4.3491 113a 9.0931 1.07
97a 4.3897 110a 8.8803 1.7
98a 4.5102 110a 8.8803 1.93
99a 4.8376 116a 9.4552 5.3
100a 4.9471 118a 9.6896 3.28
101a 5.4855 121a 10.0163 3.32

146 singlet∆E (eV): 4.04Osc. strength : 9.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 1.8040 105a 6.2171 1.35
93a 3.9884 109a 8.5944 1.28
95a 4.2527 110a 8.8803 2.8
95a 4.2527 111a 8.9022 2.3
96a 4.3491 113a 9.0931 1.77
99a 4.8376 116a 9.4552 34.78
100a 4.9471 114a 9.1762 1.19
100a 4.9471 115a 9.2492 2.28
100a 4.9471 117a 9.5406 10.04
101a 5.4855 120a 9.9993 1.09

147 singlet∆E (eV): 4.05Osc. strength : 4.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 106a 7.1163 1.41
91a 3.0288 107a 7.4691 90.57
93a 3.9884 109a 8.5944 1.92
95a 4.2527 112a 8.9516 1.11

148 singlet∆E (eV): 4.05Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.0288 107a 7.4691 2.86
95a 4.2527 111a 8.9022 23.4
95a 4.2527 112a 8.9516 40.65
96a 4.3491 110a 8.8803 1.39
96a 4.3491 112a 8.9516 2.9
97a 4.3897 110a 8.8803 1.46
97a 4.3897 111a 8.9022 1.69
97a 4.3897 112a 8.9516 4.41
98a 4.5102 110a 8.8803 2.74
98a 4.5102 112a 8.9516 1.24

149 singlet∆E (eV): 4.07Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 4.8376 116a 9.4552 3.5
100a 4.9471 116a 9.4552 4.78
102a 5.5083 120a 9.9993 17.74
102a 5.5083 121a 10.0163 30.55
102a 5.5083 123a 10.2759 7.39
103a 5.5127 120a 9.9993 1.17
103a 5.5127 121a 10.0163 2.31
103a 5.5127 123a 10.2759 1.38
104a 5.8520 124a 10.3753 2.53
104a 5.8520 125a 10.4227 5.16

150 singlet∆E (eV): 4.08Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 4.3897 113a 9.0931 1.35
98a 4.5102 114a 9.1762 1.18
100a 4.9471 116a 9.4552 6.96
100a 4.9471 117a 9.5406 11.48
101a 5.4855 120a 9.9993 4.03
101a 5.4855 121a 10.0163 11.72
101a 5.4855 122a 10.1742 1.6
101a 5.4855 124a 10.3753 1.19
101a 5.4855 126a 10.5679 1.06
101a 5.4855 129a 10.7025 2.05

151 singlet∆E (eV): 4.08Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 111a 8.9022 1.07
95a 4.2527 112a 8.9516 1.91
98a 4.5102 114a 9.1762 3.95
99a 4.8376 116a 9.4552 2.55
100a 4.9471 116a 9.4552 4.15
100a 4.9471 117a 9.5406 1.47
102a 5.5083 121a 10.0163 4.97
102a 5.5083 122a 10.1742 2.7
102a 5.5083 125a 10.4227 1.72
103a 5.5127 116a 9.4552 1.01

152 singlet∆E (eV): 4.09Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 110a 8.8803 8.68
95a 4.2527 112a 8.9516 1.39
95a 4.2527 113a 9.0931 1.07
96a 4.3491 111a 8.9022 1.47
96a 4.3491 112a 8.9516 1.89
96a 4.3491 113a 9.0931 2.22
97a 4.3897 110a 8.8803 19.57
97a 4.3897 112a 8.9516 1.77
97a 4.3897 113a 9.0931 34.66
97a 4.3897 114a 9.1762 2.34

153 singlet∆E (eV): 4.10Osc. strength : 5.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 106a 7.1163 10.92
94a 4.1448 111a 8.9022 1.59
95a 4.2527 110a 8.8803 1.84
97a 4.3897 110a 8.8803 1.29
97a 4.3897 113a 9.0931 4.46
98a 4.5102 110a 8.8803 1.01
98a 4.5102 114a 9.1762 3.27
100a 4.9471 117a 9.5406 11.32
100a 4.9471 118a 9.6896 2.15
101a 5.4855 120a 9.9993 7.08

154 singlet∆E (eV): 4.10Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 106a 7.1163 4.81
94a 4.1448 111a 8.9022 1.12
95a 4.2527 110a 8.8803 1.55
96a 4.3491 113a 9.0931 1.44
97a 4.3897 110a 8.8803 4.04
97a 4.3897 111a 8.9022 1.26
97a 4.3897 112a 8.9516 2.96
97a 4.3897 113a 9.0931 19.18
97a 4.3897 114a 9.1762 2.22
98a 4.5102 110a 8.8803 2.32

155 singlet∆E (eV): 4.11Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 106a 7.1163 57.45
90a 2.6549 106a 7.1163 2.2
91a 3.0288 107a 7.4691 1.02
100a 4.9471 116a 9.4552 5.05
101a 5.4855 120a 9.9993 2.17
101a 5.4855 121a 10.0163 2.83
101a 5.4855 123a 10.2759 1.54
102a 5.5083 122a 10.1742 3.19
102a 5.5083 124a 10.3753 1.16
102a 5.5083 125a 10.4227 2.16

156 singlet∆E (eV): 4.11Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 106a 7.1163 2.48
94a 4.1448 110a 8.8803 1.01
95a 4.2527 110a 8.8803 2.36
97a 4.3897 110a 8.8803 4.09
97a 4.3897 111a 8.9022 1.16
97a 4.3897 112a 8.9516 2.92
97a 4.3897 113a 9.0931 5.23
98a 4.5102 110a 8.8803 3.02
98a 4.5102 114a 9.1762 1.62
99a 4.8376 116a 9.4552 9

157 singlet∆E (eV): 4.12Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 111a 8.9022 11.57
94a 4.1448 112a 8.9516 12.68
95a 4.2527 110a 8.8803 2.22
97a 4.3897 110a 8.8803 1.91
97a 4.3897 113a 9.0931 5.59
97a 4.3897 114a 9.1762 8.55
98a 4.5102 111a 8.9022 1.83
98a 4.5102 113a 9.0931 3.41
98a 4.5102 114a 9.1762 26.37
98a 4.5102 115a 9.2492 6.73

158 singlet∆E (eV): 4.12Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 106a 7.1163 5.25
100a 4.9471 116a 9.4552 2.36
100a 4.9471 117a 9.5406 3.35
101a 5.4855 120a 9.9993 5.18
101a 5.4855 121a 10.0163 4.78
101a 5.4855 122a 10.1742 4.3
101a 5.4855 123a 10.2759 1.29
101a 5.4855 125a 10.4227 1.52
101a 5.4855 130a 10.7461 1.79
102a 5.5083 120a 9.9993 1.06

159 singlet∆E (eV): 4.13Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 106a 7.1163 6.08
94a 4.1448 111a 8.9022 8.24
94a 4.1448 112a 8.9516 6.48
95a 4.2527 110a 8.8803 1.96
96a 4.3491 110a 8.8803 3.88
97a 4.3897 110a 8.8803 1.88
97a 4.3897 111a 8.9022 2.33
97a 4.3897 112a 8.9516 2.13
98a 4.5102 111a 8.9022 1.23
98a 4.5102 112a 8.9516 1.51

160 singlet∆E (eV): 4.14Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 106a 7.1163 1.7
94a 4.1448 111a 8.9022 11.56
94a 4.1448 112a 8.9516 9.62
95a 4.2527 110a 8.8803 1.13
96a 4.3491 110a 8.8803 6.88
97a 4.3897 110a 8.8803 1.27
97a 4.3897 111a 8.9022 3.56
97a 4.3897 112a 8.9516 4.03
97a 4.3897 113a 9.0931 1.4
97a 4.3897 114a 9.1762 2.12

161 singlet∆E (eV): 4.15Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 110a 8.8803 2.02
94a 4.1448 111a 8.9022 3.97
94a 4.1448 112a 8.9516 7.4
95a 4.2527 110a 8.8803 3.13
95a 4.2527 111a 8.9022 1.06
96a 4.3491 110a 8.8803 7.83
97a 4.3897 111a 8.9022 2.47
97a 4.3897 112a 8.9516 1.22
97a 4.3897 113a 9.0931 2.6
98a 4.5102 112a 8.9516 1.74

162 singlet∆E (eV): 4.15Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 1.44
94a 4.1448 110a 8.8803 1.22
94a 4.1448 112a 8.9516 1.66
95a 4.2527 110a 8.8803 6.36
96a 4.3491 110a 8.8803 17.18
96a 4.3491 112a 8.9516 4.41
97a 4.3897 112a 8.9516 1.02
98a 4.5102 114a 9.1762 3.66
101a 5.4855 121a 10.0163 1.31
102a 5.5083 121a 10.0163 1.94

163 singlet∆E (eV): 4.16Osc. strength : 8.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 1.04
94a 4.1448 111a 8.9022 1.76
94a 4.1448 112a 8.9516 1.59
95a 4.2527 110a 8.8803 4.36
95a 4.2527 111a 8.9022 1.44
95a 4.2527 113a 9.0931 2.49
96a 4.3491 110a 8.8803 8.14
96a 4.3491 111a 8.9022 8.83
96a 4.3491 112a 8.9516 13.06
97a 4.3897 110a 8.8803 3.86

164 singlet∆E (eV): 4.16Osc. strength : 8.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 111a 8.9022 1.8
95a 4.2527 112a 8.9516 1.31
95a 4.2527 113a 9.0931 1.16
96a 4.3491 110a 8.8803 5.68
96a 4.3491 112a 8.9516 2.56
101a 5.4855 120a 9.9993 7.44
101a 5.4855 122a 10.1742 18.23
101a 5.4855 123a 10.2759 10.02
101a 5.4855 124a 10.3753 2.12
101a 5.4855 125a 10.4227 1.21

165 singlet∆E (eV): 4.18Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 110a 8.8803 2.94
94a 4.1448 111a 8.9022 2.97
95a 4.2527 111a 8.9022 4.85
95a 4.2527 112a 8.9516 4.49
95a 4.2527 113a 9.0931 25.96
95a 4.2527 114a 9.1762 2.64
96a 4.3491 113a 9.0931 1.88
97a 4.3897 113a 9.0931 1.8
99a 4.8376 117a 9.5406 32.62
103a 5.5127 122a 10.1742 2.2

166 singlet∆E (eV): 4.18Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 111a 8.9022 3.04
95a 4.2527 112a 8.9516 1.58
95a 4.2527 113a 9.0931 24.35
95a 4.2527 114a 9.1762 3.12
96a 4.3491 113a 9.0931 1.24
97a 4.3897 113a 9.0931 1.75
99a 4.8376 117a 9.5406 51.87
100a 4.9471 117a 9.5406 1.39

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 110a 8.8803 4.49
94a 4.1448 111a 8.9022 9.1
95a 4.2527 112a 8.9516 2.89
95a 4.2527 113a 9.0931 5.83
95a 4.2527 114a 9.1762 1.96
97a 4.3897 110a 8.8803 1.95
97a 4.3897 112a 8.9516 1.6
97a 4.3897 114a 9.1762 1.72
97a 4.3897 115a 9.2492 1.71
98a 4.5102 110a 8.8803 1.84

168 singlet∆E (eV): 4.20Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 110a 8.8803 1.4
98a 4.5102 115a 9.2492 4.48
101a 5.4855 121a 10.0163 1.34
101a 5.4855 122a 10.1742 3.9
101a 5.4855 123a 10.2759 2
101a 5.4855 129a 10.7025 1.17
101a 5.4855 130a 10.7461 1.28
102a 5.5083 122a 10.1742 21.88
102a 5.5083 124a 10.3753 1.38
102a 5.5083 125a 10.4227 2.92

169 singlet∆E (eV): 4.21Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 110a 8.8803 4.47
94a 4.1448 111a 8.9022 6
94a 4.1448 112a 8.9516 4.65
95a 4.2527 110a 8.8803 1.17
95a 4.2527 111a 8.9022 2.81
95a 4.2527 113a 9.0931 4.31
95a 4.2527 114a 9.1762 1
97a 4.3897 111a 8.9022 1.74
97a 4.3897 112a 8.9516 2.47
97a 4.3897 114a 9.1762 1.8

170 singlet∆E (eV): 4.21Osc. strength : 7.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 110a 8.8803 5.32
94a 4.1448 111a 8.9022 5.04
94a 4.1448 112a 8.9516 2.9
95a 4.2527 111a 8.9022 1.64
95a 4.2527 112a 8.9516 1.07
95a 4.2527 113a 9.0931 8.29
95a 4.2527 114a 9.1762 1.16
98a 4.5102 114a 9.1762 1.42
98a 4.5102 115a 9.2492 5.63
100a 4.9471 118a 9.6896 5.7

171 singlet∆E (eV): 4.23Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 113a 9.0931 2.4
99a 4.8376 116a 9.4552 2.56
99a 4.8376 118a 9.6896 3.14
100a 4.9471 116a 9.4552 2.62
100a 4.9471 118a 9.6896 47.64
100a 4.9471 119a 9.7815 3.36
101a 5.4855 122a 10.1742 4.92
101a 5.4855 123a 10.2759 1.69
101a 5.4855 125a 10.4227 1.61
101a 5.4855 129a 10.7025 1.18

172 singlet∆E (eV): 4.24Osc. strength : 5.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 110a 8.8803 2.35
94a 4.1448 111a 8.9022 1.73
94a 4.1448 113a 9.0931 8.56
96a 4.3491 110a 8.8803 1.29
96a 4.3491 114a 9.1762 2.41
97a 4.3897 114a 9.1762 3.77
98a 4.5102 114a 9.1762 1.3
100a 4.9471 118a 9.6896 3.21
101a 5.4855 122a 10.1742 18.85
101a 5.4855 123a 10.2759 2.38

173 singlet∆E (eV): 4.24Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 2.3867 107a 7.4691 2.76
90a 2.6549 107a 7.4691 90.74
92a 3.1844 107a 7.4691 1.54

174 singlet∆E (eV): 4.25Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 113a 9.0931 1.03
95a 4.2527 112a 8.9516 1.61
96a 4.3491 112a 8.9516 1.73
96a 4.3491 113a 9.0931 3.2
96a 4.3491 114a 9.1762 18.26
97a 4.3897 112a 8.9516 1.48
97a 4.3897 113a 9.0931 4.88
97a 4.3897 114a 9.1762 31.18
97a 4.3897 115a 9.2492 1.26
98a 4.5102 114a 9.1762 2.15

175 singlet∆E (eV): 4.27Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 5.16
93a 3.9884 111a 8.9022 29.98
93a 3.9884 112a 8.9516 33.8
93a 3.9884 113a 9.0931 1.48
93a 3.9884 114a 9.1762 2.86
93a 3.9884 115a 9.2492 2.03
94a 4.1448 112a 8.9516 1.24
95a 4.2527 111a 8.9022 1.34
95a 4.2527 114a 9.1762 2.46
97a 4.3897 113a 9.0931 1.33

176 singlet∆E (eV): 4.27Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 1.9
94a 4.1448 110a 8.8803 4.26
94a 4.1448 112a 8.9516 3.58
94a 4.1448 113a 9.0931 9.23
94a 4.1448 115a 9.2492 1.67
95a 4.2527 111a 8.9022 4.6
95a 4.2527 112a 8.9516 3.96
95a 4.2527 114a 9.1762 1.3
95a 4.2527 115a 9.2492 1.42
96a 4.3491 113a 9.0931 4.47

177 singlet∆E (eV): 4.28Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 111a 8.9022 2.97
93a 3.9884 113a 9.0931 3.05
94a 4.1448 111a 8.9022 1.05
94a 4.1448 112a 8.9516 1.54
94a 4.1448 113a 9.0931 35.51
94a 4.1448 114a 9.1762 7.01
95a 4.2527 111a 8.9022 2.72
95a 4.2527 112a 8.9516 2.71
95a 4.2527 115a 9.2492 2.39
96a 4.3491 114a 9.1762 7.71

178 singlet∆E (eV): 4.29Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 111a 8.9022 3.27
93a 3.9884 112a 8.9516 3.62
94a 4.1448 110a 8.8803 3.13
94a 4.1448 112a 8.9516 1.04
94a 4.1448 113a 9.0931 2.65
94a 4.1448 114a 9.1762 1.56
94a 4.1448 115a 9.2492 1.72
95a 4.2527 114a 9.1762 1.32
95a 4.2527 115a 9.2492 2.3
96a 4.3491 113a 9.0931 4.55

179 singlet∆E (eV): 4.29Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 113a 9.0931 3.6
96a 4.3491 114a 9.1762 3.59
99a 4.8376 118a 9.6896 6.66
101a 5.4855 122a 10.1742 1.6
102a 5.5083 123a 10.2759 17.55
102a 5.5083 125a 10.4227 1.18
102a 5.5083 128a 10.6711 1.97
104a 5.8520 126a 10.5679 1.05
104a 5.8520 128a 10.6711 38.1
104a 5.8520 131a 10.8416 4.96

180 singlet∆E (eV): 4.30Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 114a 9.1762 1.46
96a 4.3491 113a 9.0931 1.43
96a 4.3491 114a 9.1762 5.15
99a 4.8376 118a 9.6896 52.15
99a 4.8376 121a 10.0163 2.19
100a 4.9471 118a 9.6896 7.58
100a 4.9471 119a 9.7815 2.17
102a 5.5083 123a 10.2759 3.37
103a 5.5127 122a 10.1742 1.17
103a 5.5127 125a 10.4227 1.57

181 singlet∆E (eV): 4.31Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 4.76
94a 4.1448 110a 8.8803 3.16
94a 4.1448 111a 8.9022 5.12
94a 4.1448 112a 8.9516 10.77
95a 4.2527 110a 8.8803 1.54
95a 4.2527 111a 8.9022 2.95
95a 4.2527 114a 9.1762 11.7
96a 4.3491 115a 9.2492 7.63
97a 4.3897 115a 9.2492 3.25
98a 4.5102 116a 9.4552 1.4

182 singlet∆E (eV): 4.32Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 113a 9.0931 1.46
94a 4.1448 110a 8.8803 18.98
94a 4.1448 111a 8.9022 5.92
94a 4.1448 112a 8.9516 1.14
94a 4.1448 113a 9.0931 5.51
94a 4.1448 114a 9.1762 1.58
95a 4.2527 110a 8.8803 1.2
95a 4.2527 111a 8.9022 18.67
95a 4.2527 112a 8.9516 13.13
95a 4.2527 113a 9.0931 1.02

183 singlet∆E (eV): 4.32Osc. strength : 7.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 1.32
94a 4.1448 110a 8.8803 6.93
94a 4.1448 112a 8.9516 4.35
95a 4.2527 113a 9.0931 3.53
95a 4.2527 114a 9.1762 14.59
95a 4.2527 115a 9.2492 2.91
96a 4.3491 115a 9.2492 1.41
97a 4.3897 115a 9.2492 1.86
98a 4.5102 116a 9.4552 1.13
101a 5.4855 122a 10.1742 5.18

184 singlet∆E (eV): 4.33Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 112a 8.9516 1.09
95a 4.2527 113a 9.0931 1.31
95a 4.2527 114a 9.1762 7.26
95a 4.2527 115a 9.2492 1.62
96a 4.3491 115a 9.2492 2.49
97a 4.3897 115a 9.2492 8.08
98a 4.5102 116a 9.4552 1.54
102a 5.5083 122a 10.1742 3
102a 5.5083 123a 10.2759 3.07
102a 5.5083 125a 10.4227 3.47

185 singlet∆E (eV): 4.34Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 1.87
94a 4.1448 110a 8.8803 7.67
94a 4.1448 111a 8.9022 2.59
94a 4.1448 112a 8.9516 5.06
95a 4.2527 112a 8.9516 1.12
95a 4.2527 114a 9.1762 1.07
95a 4.2527 115a 9.2492 3.2
96a 4.3491 110a 8.8803 2.76
96a 4.3491 112a 8.9516 2.29
96a 4.3491 115a 9.2492 50.4

186 singlet∆E (eV): 4.35Osc. strength : 9.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 110a 8.8803 1.17
94a 4.1448 112a 8.9516 1.07
95a 4.2527 113a 9.0931 3.82
95a 4.2527 114a 9.1762 21
95a 4.2527 115a 9.2492 7.78
96a 4.3491 115a 9.2492 9.84
97a 4.3897 115a 9.2492 12.59
98a 4.5102 115a 9.2492 1.47
98a 4.5102 116a 9.4552 2.66
102a 5.5083 122a 10.1742 1.02

187 singlet∆E (eV): 4.36Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.2527 114a 9.1762 1.07
95a 4.2527 115a 9.2492 3.24
98a 4.5102 116a 9.4552 3.32
99a 4.8376 118a 9.6896 2.41
100a 4.9471 118a 9.6896 1.44
100a 4.9471 119a 9.7815 53.82
100a 4.9471 120a 9.9993 1.22
100a 4.9471 122a 10.1742 1.17
101a 5.4855 122a 10.1742 3.13
101a 5.4855 124a 10.3753 3.47

188 singlet∆E (eV): 4.37Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 113a 9.0931 8.71
93a 3.9884 114a 9.1762 1
94a 4.1448 111a 8.9022 2.03
94a 4.1448 112a 8.9516 2.88
96a 4.3491 115a 9.2492 1.78
98a 4.5102 116a 9.4552 2.79
99a 4.8376 118a 9.6896 1.28
99a 4.8376 119a 9.7815 1.29
100a 4.9471 119a 9.7815 6.26
101a 5.4855 122a 10.1742 5.29

189 singlet∆E (eV): 4.38Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 11.06
93a 3.9884 112a 8.9516 2.86
94a 4.1448 112a 8.9516 1.03
94a 4.1448 113a 9.0931 1.18
94a 4.1448 115a 9.2492 3.43
95a 4.2527 114a 9.1762 2.42
95a 4.2527 115a 9.2492 15.55
96a 4.3491 115a 9.2492 3.39
97a 4.3897 114a 9.1762 1.07
97a 4.3897 116a 9.4552 1.97

190 singlet∆E (eV): 4.39Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 4.31
93a 3.9884 113a 9.0931 16.07
93a 3.9884 114a 9.1762 2.59
94a 4.1448 113a 9.0931 1.64
95a 4.2527 114a 9.1762 2.76
96a 4.3491 115a 9.2492 1.02
101a 5.4855 125a 10.4227 1.49
102a 5.5083 124a 10.3753 34.35
102a 5.5083 125a 10.4227 2.25
102a 5.5083 128a 10.6711 1.25

191 singlet∆E (eV): 4.40Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 1.5
93a 3.9884 111a 8.9022 1.51
93a 3.9884 113a 9.0931 35.85
93a 3.9884 114a 9.1762 6.41
94a 4.1448 111a 8.9022 1.33
94a 4.1448 112a 8.9516 2.4
94a 4.1448 113a 9.0931 4.48
94a 4.1448 114a 9.1762 1.84
95a 4.2527 113a 9.0931 2.1
95a 4.2527 115a 9.2492 4.83

192 singlet∆E (eV): 4.42Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 20.8
93a 3.9884 112a 8.9516 6.36
93a 3.9884 113a 9.0931 3.8
94a 4.1448 115a 9.2492 6.64
97a 4.3897 114a 9.1762 2.06
97a 4.3897 115a 9.2492 4.65
97a 4.3897 116a 9.4552 2.98
98a 4.5102 116a 9.4552 25.59
99a 4.8376 118a 9.6896 1.1
99a 4.8376 119a 9.7815 4.61

193 singlet∆E (eV): 4.42Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 4.79
94a 4.1448 110a 8.8803 1.23
94a 4.1448 112a 8.9516 1.06
95a 4.2527 115a 9.2492 4.51
97a 4.3897 116a 9.4552 1.06
99a 4.8376 116a 9.4552 1.09
99a 4.8376 119a 9.7815 44.75
99a 4.8376 120a 9.9993 1.89
100a 4.9471 118a 9.6896 1.4
100a 4.9471 121a 10.0163 3.76

194 singlet∆E (eV): 4.44Osc. strength : 8.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 3.06
94a 4.1448 110a 8.8803 2.68
94a 4.1448 114a 9.1762 1.14
94a 4.1448 115a 9.2492 2.99
95a 4.2527 114a 9.1762 1.28
95a 4.2527 115a 9.2492 4.5
97a 4.3897 115a 9.2492 3.19
98a 4.5102 116a 9.4552 3.16
99a 4.8376 119a 9.7815 14.05
101a 5.4855 123a 10.2759 1.71

195 singlet∆E (eV): 4.44Osc. strength : 8.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 7.6
93a 3.9884 113a 9.0931 1.89
93a 3.9884 114a 9.1762 1.3
94a 4.1448 110a 8.8803 1.1
95a 4.2527 115a 9.2492 4.57
97a 4.3897 115a 9.2492 2.59
98a 4.5102 116a 9.4552 4.91
98a 4.5102 117a 9.5406 1.13
99a 4.8376 119a 9.7815 3.85
100a 4.9471 120a 9.9993 1.46

196 singlet∆E (eV): 4.45Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 2.6
94a 4.1448 110a 8.8803 2.91
94a 4.1448 115a 9.2492 2.99
95a 4.2527 114a 9.1762 1.9
95a 4.2527 115a 9.2492 8.03
97a 4.3897 115a 9.2492 1.07
98a 4.5102 116a 9.4552 4.16
99a 4.8376 119a 9.7815 9.15
101a 5.4855 123a 10.2759 1.72
101a 5.4855 124a 10.3753 18.59

197 singlet∆E (eV): 4.46Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 111a 8.9022 3.64
93a 3.9884 114a 9.1762 2.63
94a 4.1448 112a 8.9516 1.03
94a 4.1448 113a 9.0931 9.4
94a 4.1448 114a 9.1762 55.56
94a 4.1448 115a 9.2492 4.74
95a 4.2527 115a 9.2492 1.25
96a 4.3491 116a 9.4552 4.99
97a 4.3897 116a 9.4552 1.15
103a 5.5127 124a 10.3753 2.33

198 singlet∆E (eV): 4.47Osc. strength : 9.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.3491 117a 9.5406 2.97
97a 4.3897 116a 9.4552 2.19
98a 4.5102 117a 9.5406 13.46
99a 4.8376 120a 9.9993 1.38
99a 4.8376 121a 10.0163 2.13
100a 4.9471 119a 9.7815 1.01
100a 4.9471 120a 9.9993 11.98
100a 4.9471 121a 10.0163 11.92
101a 5.4855 124a 10.3753 1.87
102a 5.5083 124a 10.3753 4.49

199 singlet∆E (eV): 4.47Osc. strength : 8.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 3.9884 110a 8.8803 2.03
94a 4.1448 110a 8.8803 1.11
94a 4.1448 115a 9.2492 15.29
96a 4.3491 116a 9.4552 3.69
98a 4.5102 117a 9.5406 1.41
100a 4.9471 120a 9.9993 6.1
100a 4.9471 121a 10.0163 1.1
100a 4.9471 123a 10.2759 1.45
102a 5.5083 125a 10.4227 8.5
102a 5.5083 128a 10.6711 2.57

200 singlet∆E (eV): 4.47Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1448 115a 9.2492 1.23
96a 4.3491 116a 9.4552 2.61
96a 4.3491 117a 9.5406 1.6
98a 4.5102 117a 9.5406 9.06
101a 5.4855 124a 10.3753 3.8
102a 5.5083 124a 10.3753 1.82
102a 5.5083 126a 10.5679 1.44
102a 5.5083 127a 10.6264 1.01
102a 5.5083 128a 10.6711 1.26
103a 5.5127 124a 10.3753 41.16

Final results

Total Energy -2310.89366805 Eh
Final Single Point Energy -2310.94568416
Nuclear Repulsion 2747.79738972 Eh

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