GENERAL INFO

Title: /Principal_dataset/3d 3d-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328842
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H10N6O3S2
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 1.776087
S2 C20 1.777174
O3 H36 0.962428
O3 C11 1.385631
N4 C23 1.387407
N4 H27 1.008197
N4 H28 1.031028
N5 C17 1.376845
N5 H30 1.007575
N5 H29 1.034826
O6 C26 1.266626
O7 C16 1.270823
C8 C15 1.520305
C8 H31 1.098595
C8 C12 1.522060
C8 C25 1.521590
C9 H32 1.090140
C9 C11 1.386343
C9 C10 1.387362
C10 C12 1.392191
C10 H33 1.084250
C11 C13 1.385698
C12 C14 1.393016
C13 H34 1.086291
C13 C14 1.390671
C14 H35 1.085146
C15 C16 1.439698
C15 C17 1.393213
C16 N18 1.365443
C17 N19 1.343248
N18 C20 1.331131
N19 C20 1.345796
N21 C23 1.340115
N21 C22 1.347598
C22 N24 1.329084
C23 C25 1.395016
N24 C26 1.367676
C25 C26 1.438048

Total SCF energy

Value Units
Total Energy -1926.60083159 Eh
Nuclear Repulsion 2539.55821453 Eh
Electronic Energy -4466.15904613 Eh
One Electron Energy -7778.97684942 Eh
Two Electron Energy 3312.81780329 Eh
Potential Energy -3846.20220095 Eh
Kinetic Energy 1919.60136936 Eh
Virial Ratio 2.00364631

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.33482 -5.44285 -0.10803
y 0.40291 -0.98675 -0.58384
z 13.90955 -11.32000 2.58954
μ [Debye] 6.75290

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -70.802280 0.00 0 0.0000
1 singlet -70.789303 .35 2848 3511.152 1.25E-05 -2.38E-02 2.92E-02 5.42E-03 3.80E-02
2 singlet -70.788781 .37 2962 3375.565 4.77E-05 6.80E-02 4.23E-03 -2.55E-02 7.28E-02
3 singlet -70.775199 .74 5944 1682.501 1.53E-01 2.69 -5.95E-01 -9.19E-01 2.91
4 singlet -70.767080 .96 7725 1294.463 8.77E-01 -4.25 -4.64E-01 -4.37 6.11
5 singlet -70.766048 .99 7952 1257.575 5.57E-01 1.26 1.06 4.51 4.80
6 singlet -70.764777 1.02 8231 1214.962 1.01E-02 -3.96E-01 -6.67E-02 -4.93E-01 6.36E-01
7 singlet -70.763075 1.07 8604 1162.223 8.05E-03 3.30E-01 2.96E-01 3.33E-01 5.55E-01
8 singlet -70.757196 1.23 9895 1010.653 7.89E-01 -2.12 -1.09 -4.53 5.12
9 singlet -70.754077 1.31 10579 945.262 1.41E-02 -6.70E-03 -2.28E-01 -6.22E-01 6.63E-01
10 singlet -70.749486 1.44 11587 863.053 5.18E-03 -3.63E-01 -1.07E-02 1.23E-01 3.83E-01
11 singlet -70.748519 1.46 11799 847.532 2.48E-03 -2.38E-01 2.24E-02 -1.10E-01 2.63E-01
12 singlet -70.746755 1.51 12186 820.603 2.83E-04 -3.69E-02 1.49E-02 -7.79E-02 8.75E-02
13 singlet -70.745495 1.55 12463 802.397 7.63E-03 2.87E-01 9.25E-02 3.32E-01 4.49E-01
14 singlet -70.744039 1.58 12782 782.347 3.82E-04 8.77E-02 -3.94E-02 -2.42E-02 9.92E-02
15 singlet -70.743840 1.59 12826 779.681 1.80E-02 6.67E-01 -5.46E-02 -1.17E-01 6.80E-01
16 singlet -70.740703 1.68 13514 739.954 4.98E-03 -3.35E-01 -8.64E-02 4.07E-02 3.48E-01
17 singlet -70.739086 1.72 13869 721.025 9.46E-04 5.37E-02 -1.10E-04 -1.39E-01 1.49E-01
18 singlet -70.738106 1.75 14084 710.013 1.09E-02 -1.55E-01 -6.72E-02 -4.76E-01 5.05E-01
19 singlet -70.736660 1.79 14402 694.365 2.65E-04 -1.04E-02 3.66E-02 -6.79E-02 7.78E-02
20 singlet -70.736140 1.80 14516 688.903 7.27E-04 -7.08E-02 2.74E-02 -1.03E-01 1.28E-01
21 singlet -70.729874 1.97 15891 629.286 3.90E-04 4.19E-03 2.70E-02 -8.56E-02 8.99E-02
22 singlet -70.726725 2.06 16582 603.059 5.61E-04 -3.58E-02 -1.09E-02 -9.87E-02 1.05E-01
23 singlet -70.722943 2.16 17412 574.310 1.01E-03 1.03E-01 3.49E-02 -8.50E-02 1.38E-01
24 singlet -70.722747 2.16 17455 572.895 5.04E-03 -2.32E-01 -1.12E-01 1.68E-01 3.08E-01
25 singlet -70.718787 2.27 18324 545.727 5.30E-04 8.92E-02 -1.87E-03 3.96E-02 9.76E-02
26 singlet -70.718626 2.28 18360 544.671 1.01E-02 -3.90E-02 -4.23E-01 -3.51E-02 4.26E-01
27 singlet -70.717151 2.32 18684 535.235 3.34E-02 -2.58E-01 -3.78E-01 -6.15E-01 7.67E-01
28 singlet -70.716612 2.33 18802 531.870 2.57E-02 -5.35E-02 6.17E-01 -2.57E-01 6.71E-01
29 singlet -70.715642 2.36 19015 525.915 9.38E-03 -3.08E-01 2.76E-02 2.57E-01 4.03E-01
30 singlet -70.714856 2.38 19187 521.187 3.08E-03 2.17E-01 -3.04E-02 -6.83E-02 2.29E-01
31 singlet -70.714316 2.39 19306 517.988 1.30E-04 -9.28E-03 4.56E-02 -7.53E-03 4.72E-02
32 singlet -70.713769 2.41 19426 514.785 8.87E-03 -2.48E-01 1.85E-01 -2.32E-01 3.87E-01
33 singlet -70.711694 2.46 19881 502.993 1.99E-02 -2.18E-01 -4.83E-01 -2.21E-01 5.74E-01
34 singlet -70.711488 2.47 19926 501.852 1.02E-03 3.09E-02 1.07E-01 6.58E-02 1.30E-01
35 singlet -70.710721 2.49 20095 497.647 3.35E-02 -5.76E-01 -4.55E-01 -9.52E-02 7.41E-01
36 singlet -70.710142 2.51 20222 494.521 8.58E-04 -6.88E-02 -7.31E-02 -6.23E-02 1.18E-01
37 singlet -70.707898 2.57 20714 482.764 2.49E-03 8.58E-03 1.82E-01 -7.86E-02 1.99E-01
38 singlet -70.707472 2.58 20808 480.592 2.16E-03 1.36E-01 4.13E-02 1.18E-01 1.85E-01
39 singlet -70.706737 2.60 20969 476.895 3.54E-03 9.29E-02 -1.07E-01 -1.88E-01 2.35E-01
40 singlet -70.706372 2.61 21049 475.083 1.89E-02 4.45E-01 4.61E-02 3.10E-01 5.44E-01
41 singlet -70.705330 2.64 21278 469.976 7.33E-04 -8.27E-02 5.14E-02 -4.29E-02 1.06E-01
42 singlet -70.705294 2.64 21286 469.802 3.73E-02 -6.05E-01 -8.32E-02 -4.52E-01 7.60E-01
43 singlet -70.704450 2.66 21471 465.750 5.46E-04 -2.13E-02 1.80E-02 -8.71E-02 9.15E-02
44 singlet -70.701800 2.73 22053 453.466 1.74E-03 -6.69E-02 -1.23E-01 -8.04E-02 1.61E-01
45 singlet -70.701672 2.74 22081 452.889 4.91E-04 -6.16E-02 -8.04E-03 -5.89E-02 8.56E-02
46 singlet -70.700431 2.77 22353 447.368 1.88E-03 -1.12E-01 -5.34E-02 -1.10E-01 1.66E-01
47 singlet -70.699847 2.79 22481 444.821 2.65E-02 -3.80E-01 -1.64E-01 -4.65E-01 6.23E-01
48 singlet -70.699112 2.81 22643 441.648 1.51E-02 4.60E-01 -7.71E-02 -4.70E-02 4.69E-01
49 singlet -70.699010 2.81 22665 441.212 2.49E-03 1.88E-01 -3.49E-03 -2.52E-02 1.90E-01
50 singlet -70.698333 2.83 22814 438.340 3.78E-04 7.66E-03 4.23E-03 7.34E-02 7.39E-02
51 singlet -70.697932 2.84 22902 436.654 3.81E-02 3.36E-01 1.53E-02 6.60E-01 7.40E-01
52 singlet -70.697109 2.86 23082 433.239 1.92E-02 -9.36E-02 1.39E-01 -4.96E-01 5.24E-01
53 singlet -70.696408 2.88 23236 430.370 3.44E-04 -5.99E-02 -2.15E-02 -2.85E-02 6.98E-02
54 singlet -70.696050 2.89 23315 428.919 1.48E-03 -9.60E-02 8.14E-02 -7.10E-02 1.44E-01
55 singlet -70.695091 2.92 23525 425.083 2.76E-03 -5.17E-02 -1.78E-01 -6.43E-02 1.96E-01
56 singlet -70.693859 2.95 23795 420.252 2.38E-04 -2.98E-02 1.68E-02 4.61E-02 5.75E-02
57 singlet -70.693133 2.97 23955 417.456 1.49E-04 8.85E-03 -3.81E-02 2.28E-02 4.53E-02
58 singlet -70.693012 2.97 23981 416.995 6.25E-05 1.33E-02 2.37E-02 -1.07E-02 2.93E-02
59 singlet -70.692381 2.99 24120 414.602 4.41E-04 -3.04E-02 6.71E-02 -2.42E-02 7.76E-02
60 singlet -70.691860 3.00 24234 412.643 1.74E-03 -8.60E-02 1.14E-02 -1.27E-01 1.54E-01
61 singlet -70.690517 3.04 24529 407.684 5.38E-04 -6.95E-02 -4.88E-02 -3.45E-03 8.50E-02
62 singlet -70.690240 3.05 24590 406.679 1.64E-03 8.53E-02 1.19E-01 1.92E-02 1.48E-01
63 singlet -70.690070 3.05 24627 406.061 1.03E-02 7.92E-02 3.18E-01 -1.73E-01 3.71E-01
64 singlet -70.689616 3.07 24727 404.426 8.63E-04 -5.54E-02 5.60E-02 -7.26E-02 1.07E-01
65 singlet -70.689115 3.08 24837 402.633 1.84E-04 -3.50E-02 3.21E-02 1.37E-02 4.94E-02
66 singlet -70.688907 3.08 24882 401.897 2.73E-04 4.29E-02 -3.82E-02 1.77E-02 6.01E-02
67 singlet -70.688406 3.10 24992 400.126 1.04E-03 -7.59E-02 5.64E-03 8.93E-02 1.17E-01
68 singlet -70.687785 3.12 25128 397.959 3.09E-03 -1.06E-01 -4.38E-03 1.70E-01 2.01E-01
69 singlet -70.686704 3.14 25366 394.236 4.63E-03 4.83E-02 1.30E-01 2.01E-01 2.45E-01
70 singlet -70.686256 3.16 25464 392.714 1.65E-03 1.03E-02 -8.32E-02 -1.20E-01 1.46E-01
71 singlet -70.684694 3.20 25807 387.496 1.71E-04 -1.31E-02 -2.30E-02 -3.84E-02 4.66E-02
72 singlet -70.684413 3.21 25869 386.573 4.73E-04 2.05E-02 1.32E-02 -7.36E-02 7.76E-02
73 singlet -70.684354 3.21 25882 386.378 1.01E-03 1.11E-01 -1.12E-02 1.85E-02 1.13E-01
74 singlet -70.683514 3.23 26066 383.646 2.08E-03 1.53E-01 -2.74E-02 4.61E-02 1.62E-01
75 singlet -70.682925 3.25 26195 381.754 7.56E-05 -2.63E-02 -1.51E-02 4.96E-03 3.08E-02
76 singlet -70.681095 3.30 26597 375.988 1.51E-02 1.10E-01 3.89E-01 -1.56E-01 4.33E-01
77 singlet -70.680317 3.32 26768 373.590 2.81E-03 -5.33E-02 7.87E-02 -1.59E-01 1.85E-01
78 singlet -70.680149 3.32 26804 373.076 9.68E-03 1.92E-01 -2.47E-01 1.44E-01 3.44E-01
79 singlet -70.679543 3.34 26937 371.234 2.47E-03 -1.19E-01 1.22E-01 -3.12E-02 1.74E-01
80 singlet -70.679500 3.34 26947 371.104 5.99E-04 -1.32E-02 7.75E-02 3.37E-02 8.56E-02
81 singlet -70.678937 3.36 27070 369.410 7.70E-03 1.43E-01 -3.93E-02 2.67E-01 3.06E-01
82 singlet -70.678271 3.37 27217 367.426 5.39E-03 2.09E-01 -1.33E-01 5.96E-02 2.55E-01
83 singlet -70.676752 3.42 27550 362.979 2.19E-03 1.49E-01 -5.62E-02 2.79E-02 1.62E-01
84 singlet -70.676387 3.43 27630 361.928 1.49E-03 -1.17E-01 -5.76E-02 -2.43E-02 1.33E-01
85 singlet -70.675903 3.44 27736 360.542 4.63E-03 1.27E-01 1.52E-01 1.24E-01 2.34E-01
86 singlet -70.675128 3.46 27906 358.345 1.47E-02 -1.08E-01 -3.60E-01 -1.77E-01 4.16E-01
87 singlet -70.674859 3.47 27966 357.586 1.32E-02 -1.82E-01 -2.39E-01 -2.56E-01 3.95E-01
88 singlet -70.674561 3.48 28031 356.752 5.68E-04 3.28E-02 -1.06E-02 7.40E-02 8.17E-02
89 singlet -70.674412 3.48 28064 356.336 7.76E-04 -1.32E-02 6.34E-03 -9.42E-02 9.53E-02
90 singlet -70.673372 3.51 28292 353.463 3.86E-03 -3.15E-02 2.09E-01 -6.99E-04 2.12E-01
91 singlet -70.672934 3.52 28388 352.267 1.02E-02 -4.85E-02 3.34E-02 3.39E-01 3.44E-01
92 singlet -70.672431 3.53 28498 350.902 1.91E-03 5.24E-02 -1.35E-01 3.06E-02 1.48E-01
93 singlet -70.671976 3.55 28598 349.675 1.90E-04 -1.73E-02 -3.61E-02 -2.42E-02 4.69E-02
94 singlet -70.671699 3.55 28659 348.933 2.73E-03 4.61E-02 1.12E-01 1.29E-01 1.77E-01
95 singlet -70.671547 3.56 28692 348.527 7.11E-04 -1.91E-03 -6.47E-02 6.29E-02 9.03E-02
96 singlet -70.671425 3.56 28719 348.204 5.64E-03 -1.10E-02 -2.53E-01 -2.11E-02 2.54E-01
97 singlet -70.670997 3.57 28813 347.068 4.18E-03 1.17E-02 2.18E-01 -9.79E-04 2.18E-01
98 singlet -70.670891 3.58 28836 346.789 1.11E-02 3.06E-01 1.80E-01 -3.50E-02 3.57E-01
99 singlet -70.670351 3.59 28955 345.370 2.98E-03 -1.07E-01 -1.04E-01 -1.06E-01 1.84E-01
100 singlet -70.670246 3.59 28978 345.094 7.45E-04 -1.54E-02 -4.63E-02 7.80E-02 9.20E-02
101 singlet -70.669538 3.61 29133 343.252 2.92E-03 1.07E-01 1.43E-01 2.90E-02 1.81E-01
102 singlet -70.669271 3.62 29192 342.563 1.41E-02 1.67E-02 -2.95E-01 2.68E-01 3.99E-01
103 singlet -70.669008 3.63 29250 341.888 1.50E-02 6.75E-02 1.52E-01 -3.75E-01 4.11E-01
104 singlet -70.668022 3.65 29466 339.378 9.16E-03 -1.22E-01 1.36E-01 2.62E-01 3.19E-01
105 singlet -70.667211 3.68 29644 337.339 5.71E-03 -1.32E-01 6.66E-03 -2.14E-01 2.51E-01
106 singlet -70.666501 3.69 29800 335.576 9.88E-03 7.23E-02 -1.23E-01 2.97E-01 3.30E-01
107 singlet -70.666388 3.70 29825 335.296 2.31E-03 2.60E-02 -1.52E-01 -4.03E-02 1.59E-01
108 singlet -70.666164 3.70 29874 334.744 2.14E-02 -4.22E-01 2.37E-01 -4.38E-02 4.86E-01
109 singlet -70.665788 3.71 29956 333.822 1.48E-02 -3.03E-01 1.72E-01 -2.03E-01 4.04E-01
110 singlet -70.664595 3.75 30218 330.930 5.35E-04 -5.40E-02 5.17E-02 -1.53E-02 7.64E-02
111 singlet -70.664238 3.76 30296 330.075 8.74E-03 -1.31E-01 4.93E-03 -2.78E-01 3.08E-01
112 singlet -70.663597 3.77 30437 328.549 2.94E-03 8.68E-03 7.57E-03 -1.78E-01 1.78E-01
113 singlet -70.663433 3.78 30473 328.160 2.84E-03 1.13E-01 1.19E-01 -5.92E-02 1.75E-01
114 singlet -70.663085 3.79 30549 327.341 1.82E-03 -6.28E-03 1.20E-01 7.20E-02 1.40E-01
115 singlet -70.662876 3.79 30595 326.849 1.14E-03 -3.95E-02 -9.76E-02 3.48E-02 1.10E-01
116 singlet -70.662816 3.79 30609 326.708 2.17E-03 1.54E-03 -1.02E-01 -1.13E-01 1.52E-01
117 singlet -70.662352 3.81 30710 325.626 3.33E-03 -1.37E-01 -6.36E-02 -1.13E-01 1.89E-01
118 singlet -70.662065 3.82 30773 324.960 4.72E-03 -9.22E-02 -3.35E-02 2.02E-01 2.24E-01
119 singlet -70.661724 3.82 30848 324.171 3.30E-02 -4.65E-01 -8.47E-02 3.58E-01 5.93E-01
120 singlet -70.661029 3.84 31001 322.575 4.05E-03 -1.57E-01 4.89E-02 -1.25E-01 2.07E-01
121 singlet -70.660867 3.85 31036 322.206 1.52E-02 3.83E-01 -9.88E-02 -7.44E-02 4.02E-01
122 singlet -70.660528 3.86 31111 321.436 3.20E-02 -5.37E-01 1.46E-01 1.71E-01 5.82E-01
123 singlet -70.660138 3.87 31196 320.553 2.48E-03 5.29E-02 -7.29E-02 -1.34E-01 1.61E-01
124 singlet -70.659831 3.88 31264 319.863 4.83E-04 5.79E-02 -3.07E-02 2.80E-02 7.13E-02
125 singlet -70.659348 3.89 31370 318.783 5.32E-03 -1.98E-01 -1.28E-01 -6.23E-03 2.36E-01
126 singlet -70.658630 3.91 31527 317.188 4.45E-03 -1.72E-01 -8.58E-02 9.74E-02 2.15E-01
127 singlet -70.658572 3.91 31540 317.061 3.62E-03 -1.59E-01 1.11E-01 6.00E-03 1.94E-01
128 singlet -70.657679 3.93 31736 315.103 6.38E-03 -1.00E-01 1.28E-01 -1.99E-01 2.57E-01
129 singlet -70.657349 3.94 31809 314.384 4.51E-03 -1.53E-01 7.64E-02 1.31E-01 2.16E-01
130 singlet -70.657143 3.95 31854 313.939 2.38E-03 -1.33E-01 8.18E-02 1.84E-03 1.56E-01
131 singlet -70.656830 3.96 31922 313.262 3.30E-03 1.48E-01 7.70E-02 -7.78E-02 1.84E-01
132 singlet -70.656618 3.96 31969 312.808 1.74E-02 2.67E-01 -1.88E-01 2.69E-01 4.24E-01
133 singlet -70.656383 3.97 32020 312.303 3.41E-04 -1.10E-03 -5.87E-02 -7.70E-03 5.92E-02
134 singlet -70.655922 3.98 32122 311.320 7.19E-03 -1.34E-01 2.35E-01 -8.75E-03 2.71E-01
135 singlet -70.655708 3.99 32169 310.865 5.03E-03 1.10E-01 1.97E-01 7.47E-03 2.27E-01
136 singlet -70.655450 4.00 32225 310.320 7.31E-04 -6.05E-02 6.15E-02 3.73E-03 8.64E-02
137 singlet -70.655039 4.01 32315 309.452 1.89E-03 -1.18E-01 -2.43E-02 -6.81E-02 1.39E-01
138 singlet -70.654943 4.01 32336 309.252 3.60E-03 -1.87E-01 -1.31E-02 -3.49E-02 1.91E-01
139 singlet -70.654658 4.02 32399 308.653 7.09E-03 -2.47E-01 2.06E-02 -1.01E-01 2.68E-01
140 singlet -70.653876 4.04 32571 307.027 1.21E-02 -2.47E-01 1.10E-01 2.21E-01 3.50E-01
141 singlet -70.653768 4.04 32594 306.804 4.18E-03 -2.23E-02 9.18E-02 1.82E-01 2.05E-01
142 singlet -70.653618 4.05 32627 306.494 9.48E-04 4.07E-02 6.23E-02 6.34E-02 9.78E-02
143 singlet -70.653368 4.05 32682 305.979 3.40E-03 1.62E-01 4.00E-02 7.83E-02 1.85E-01
144 singlet -70.653007 4.06 32761 305.241 6.41E-03 1.85E-01 -1.72E-01 -1.35E-02 2.53E-01
145 singlet -70.652969 4.06 32770 305.163 8.35E-04 -5.78E-02 1.32E-02 6.97E-02 9.15E-02
146 singlet -70.652757 4.07 32816 304.730 5.77E-03 -2.11E-01 -3.37E-02 1.10E-01 2.40E-01
147 singlet -70.652398 4.08 32895 303.999 7.58E-04 2.25E-02 7.15E-02 4.42E-02 8.71E-02
148 singlet -70.651967 4.09 32990 303.128 4.07E-03 -1.74E-01 7.96E-02 6.21E-02 2.01E-01
149 singlet -70.651557 4.10 33080 302.303 4.30E-02 5.76E-01 -2.28E-01 -2.09E-01 6.54E-01
150 singlet -70.651468 4.10 33099 302.125 4.57E-03 1.88E-01 -5.06E-02 8.72E-02 2.13E-01
151 singlet -70.651334 4.11 33129 301.857 2.23E-03 -5.40E-03 7.71E-02 -1.27E-01 1.48E-01
152 singlet -70.651109 4.11 33178 301.408 6.16E-03 -2.33E-01 3.09E-02 7.53E-02 2.47E-01
153 singlet -70.650921 4.12 33219 301.033 6.70E-03 -2.56E-01 2.03E-02 -1.68E-02 2.57E-01
154 singlet -70.650865 4.12 33232 300.922 7.81E-04 -4.46E-02 -3.34E-02 -6.80E-02 8.80E-02
155 singlet -70.650540 4.13 33303 300.277 8.59E-04 8.17E-02 4.22E-02 3.53E-03 9.21E-02
156 singlet -70.650155 4.14 33387 299.517 7.41E-02 8.26E-01 -9.70E-02 -1.96E-01 8.55E-01
157 singlet -70.650130 4.14 33393 299.469 1.53E-02 3.58E-01 -6.72E-02 -1.36E-01 3.89E-01
158 singlet -70.649548 4.16 33521 298.326 2.17E-04 -4.54E-02 -7.28E-03 4.29E-03 4.61E-02
159 singlet -70.649446 4.16 33543 298.128 6.94E-03 -2.87E-02 -1.54E-01 2.08E-01 2.61E-01
160 singlet -70.648715 4.18 33703 296.709 3.84E-04 -1.38E-02 -3.78E-02 4.62E-02 6.13E-02
161 singlet -70.647934 4.20 33875 295.207 1.14E-03 7.82E-02 -2.07E-02 6.78E-02 1.05E-01
162 singlet -70.647583 4.21 33952 294.539 5.04E-03 6.34E-02 1.18E-01 -1.75E-01 2.21E-01
163 singlet -70.647203 4.22 34035 293.816 6.80E-03 1.44E-01 -1.57E-01 -1.41E-01 2.56E-01
164 singlet -70.647017 4.22 34076 293.464 5.27E-02 -5.53E-01 2.42E-01 3.80E-01 7.13E-01
165 singlet -70.646901 4.23 34102 293.245 5.91E-04 1.71E-02 -7.04E-02 -2.11E-02 7.55E-02
166 singlet -70.646725 4.23 34140 292.913 1.23E-01 -1.05 2.36E-01 1.11E-01 1.09
167 singlet -70.646479 4.24 34194 292.450 9.89E-03 -2.84E-01 4.84E-02 1.08E-01 3.08E-01
168 singlet -70.646156 4.25 34265 291.846 5.84E-03 -7.45E-02 -7.02E-02 -2.13E-01 2.36E-01
169 singlet -70.646127 4.25 34271 291.792 8.86E-03 -8.29E-02 -5.02E-03 -2.79E-01 2.91E-01
170 singlet -70.645898 4.26 34322 291.365 3.54E-03 1.32E-01 -2.50E-03 -1.28E-01 1.84E-01
171 singlet -70.645621 4.26 34382 290.849 3.58E-02 -4.46E-01 1.38E-02 3.78E-01 5.85E-01
172 singlet -70.645041 4.28 34510 289.776 6.11E-03 1.55E-01 -7.69E-02 -1.68E-01 2.41E-01
173 singlet -70.644647 4.29 34596 289.051 7.37E-03 -4.63E-02 7.07E-02 2.51E-01 2.64E-01
174 singlet -70.644496 4.29 34629 288.776 2.88E-03 -1.43E-02 9.93E-02 -1.31E-01 1.65E-01
175 singlet -70.644328 4.30 34666 288.469 8.62E-02 -8.47E-01 3.14E-01 5.31E-02 9.05E-01
176 singlet -70.643981 4.31 34742 287.835 1.67E-02 3.23E-01 -1.62E-01 -1.65E-01 3.98E-01
177 singlet -70.643491 4.32 34850 286.947 3.16E-03 1.69E-01 -4.32E-03 -3.17E-02 1.72E-01
178 singlet -70.643348 4.32 34881 286.689 3.14E-04 -1.49E-02 -5.08E-02 1.26E-02 5.44E-02
179 singlet -70.643279 4.33 34896 286.566 3.15E-02 -5.10E-01 1.04E-01 1.62E-01 5.45E-01
180 singlet -70.642756 4.34 35011 285.624 1.46E-02 7.56E-02 -5.20E-02 3.58E-01 3.70E-01
181 singlet -70.642303 4.35 35111 284.816 2.39E-02 3.98E-01 -1.20E-01 -2.27E-01 4.74E-01
182 singlet -70.642286 4.35 35114 284.786 2.11E-03 -1.36E-01 2.40E-02 -2.59E-02 1.40E-01
183 singlet -70.641750 4.37 35232 283.836 8.54E-03 4.83E-02 4.65E-02 2.74E-01 2.82E-01
184 singlet -70.641451 4.38 35298 283.308 2.02E-02 4.00E-01 -1.60E-01 -5.07E-02 4.34E-01
185 singlet -70.640982 4.39 35401 282.484 5.50E-03 -1.60E-01 4.91E-02 1.51E-01 2.26E-01
186 singlet -70.640861 4.39 35427 282.273 2.08E-02 -4.32E-01 -5.55E-02 -5.97E-02 4.40E-01
187 singlet -70.640734 4.40 35455 282.051 3.03E-03 1.08E-01 -1.23E-01 3.59E-02 1.67E-01
188 singlet -70.640354 4.41 35538 281.389 5.47E-03 -3.60E-02 1.41E-01 1.71E-01 2.25E-01
189 singlet -70.639924 4.42 35633 280.643 1.14E-02 2.82E-01 1.35E-01 -8.67E-02 3.24E-01
190 singlet -70.639829 4.42 35654 280.480 6.56E-04 -3.57E-02 -5.70E-02 -3.91E-02 7.78E-02
191 singlet -70.639490 4.43 35728 279.896 2.43E-03 -5.67E-02 2.56E-02 1.36E-01 1.49E-01
192 singlet -70.639133 4.44 35806 279.283 2.12E-03 1.31E-02 -1.21E-01 6.88E-02 1.39E-01
193 singlet -70.639124 4.44 35808 279.266 2.58E-03 9.97E-02 -3.81E-02 1.10E-01 1.54E-01
194 singlet -70.638928 4.44 35851 278.932 4.96E-03 -2.65E-02 7.27E-02 1.98E-01 2.13E-01
195 singlet -70.638785 4.45 35883 278.688 2.71E-03 -1.12E-01 -4.96E-02 9.95E-02 1.57E-01
196 singlet -70.638618 4.45 35919 278.403 4.70E-03 1.22E-01 5.03E-02 1.60E-01 2.07E-01
197 singlet -70.638481 4.46 35949 278.171 9.00E-03 -1.36E-01 -1.58E-01 -1.96E-01 2.87E-01
198 singlet -70.637592 4.48 36145 276.670 2.08E-02 3.35E-01 2.76E-01 -3.02E-02 4.35E-01
199 singlet -70.637102 4.49 36252 275.848 4.93E-03 6.69E-02 1.83E-01 8.10E-02 2.11E-01
200 singlet -70.636665 4.51 36348 275.120 8.32E-03 -2.20E-01 4.15E-03 1.64E-01 2.74E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.35Osc. strength : 1.25E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 101a 6.2594 85.07
98a 5.4786 101a 6.2594 4.35
99a 5.5028 101a 6.2594 10.26

2 singlet∆E (eV): 0.37Osc. strength : 4.77E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 101a 6.2594 14.52
98a 5.4786 101a 6.2594 18.41
99a 5.5028 101a 6.2594 66.92

3 singlet∆E (eV): 0.74Osc. strength : 1.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 101a 6.2594 73.76
99a 5.5028 101a 6.2594 21.63
100a 5.8948 102a 7.3958 1.11

4 singlet∆E (eV): 0.96Osc. strength : 8.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.9510 101a 6.2594 1.2
100a 5.8948 101a 6.2594 46.32
100a 5.8948 102a 7.3958 27.45
100a 5.8948 103a 7.6190 22.39

5 singlet∆E (eV): 0.99Osc. strength : 5.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.9510 101a 6.2594 3.17
100a 5.8948 101a 6.2594 24.68
100a 5.8948 102a 7.3958 67.29
100a 5.8948 103a 7.6190 1.89

6 singlet∆E (eV): 1.02Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 101a 6.2594 58.67
96a 4.9510 101a 6.2594 35.55
100a 5.8948 102a 7.3958 1.18

7 singlet∆E (eV): 1.07Osc. strength : 8.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.3735 101a 6.2594 1.75
95a 4.8143 101a 6.2594 39.33
96a 4.9510 101a 6.2594 54.18
100a 5.8948 103a 7.6190 1.35

8 singlet∆E (eV): 1.23Osc. strength : 7.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 102a 7.3958 1.29
100a 5.8948 101a 6.2594 22.4
100a 5.8948 102a 7.3958 2.17
100a 5.8948 103a 7.6190 70.71

9 singlet∆E (eV): 1.31Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.3735 101a 6.2594 12.28
94a 4.4816 101a 6.2594 84.03

10 singlet∆E (eV): 1.44Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 101a 6.2594 2.22
92a 4.3450 101a 6.2594 29.71
93a 4.3735 101a 6.2594 55.16
94a 4.4816 101a 6.2594 10.5
96a 4.9510 101a 6.2594 1.09

11 singlet∆E (eV): 1.46Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 101a 6.2594 1.4
91a 4.2220 101a 6.2594 2.15
92a 4.3450 101a 6.2594 68.38
93a 4.3735 101a 6.2594 23.24
94a 4.4816 101a 6.2594 2.05
96a 4.9510 101a 6.2594 1.39

12 singlet∆E (eV): 1.51Osc. strength : 2.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 102a 7.3958 3.54
99a 5.5028 102a 7.3958 91.49
99a 5.5028 103a 7.6190 3.55

13 singlet∆E (eV): 1.55Osc. strength : 7.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 102a 7.3958 2.04
98a 5.4786 102a 7.3958 91.09
99a 5.5028 102a 7.3958 3.96
100a 5.8948 103a 7.6190 1.51

14 singlet∆E (eV): 1.58Osc. strength : 3.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 102a 7.3958 88.18
97a 5.4630 103a 7.6190 8.16
98a 5.4786 102a 7.3958 2.08

15 singlet∆E (eV): 1.59Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 101a 6.2594 1.38
90a 4.1608 101a 6.2594 52.18
91a 4.2220 101a 6.2594 40.07
93a 4.3735 101a 6.2594 3.88

16 singlet∆E (eV): 1.68Osc. strength : 4.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 101a 6.2594 45.18
91a 4.2220 101a 6.2594 50.77
93a 4.3735 101a 6.2594 2.06

17 singlet∆E (eV): 1.72Osc. strength : 9.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 101a 6.2594 96.21
91a 4.2220 101a 6.2594 1.65

18 singlet∆E (eV): 1.75Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 103a 7.6190 1.69
98a 5.4786 103a 7.6190 59.5
99a 5.5028 103a 7.6190 36.17

19 singlet∆E (eV): 1.79Osc. strength : 2.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 102a 7.3958 8.4
97a 5.4630 103a 7.6190 79.88
98a 5.4786 103a 7.6190 8.45
99a 5.5028 103a 7.6190 2.71

20 singlet∆E (eV): 1.80Osc. strength : 7.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 103a 7.6190 9.49
98a 5.4786 102a 7.3958 1.2
98a 5.4786 103a 7.6190 29.07
99a 5.5028 102a 7.3958 3.43
99a 5.5028 103a 7.6190 56.29

21 singlet∆E (eV): 1.97Osc. strength : 3.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 104a 8.3713 1.92
100a 5.8948 104a 8.3713 96.31

22 singlet∆E (eV): 2.06Osc. strength : 5.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 103a 7.6190 1.22
96a 4.9510 102a 7.3958 97.42

23 singlet∆E (eV): 2.16Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 102a 7.3958 70.84
96a 4.9510 103a 7.6190 8.39
100a 5.8948 105a 8.6017 18.48

24 singlet∆E (eV): 2.16Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 102a 7.3958 18.6
96a 4.9510 103a 7.6190 1.58
98a 5.4786 105a 8.6017 2.04
100a 5.8948 105a 8.6017 73.53

25 singlet∆E (eV): 2.27Osc. strength : 5.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 102a 7.3958 9.49
95a 4.8143 103a 7.6190 5.49
96a 4.9510 103a 7.6190 81.08

26 singlet∆E (eV): 2.28Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 104a 8.3713 74.7
97a 5.4630 106a 8.8381 9.25
97a 5.4630 107a 8.8854 9.48
98a 5.4786 104a 8.3713 2.74

27 singlet∆E (eV): 2.32Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 104a 8.3713 1.56
98a 5.4786 104a 8.3713 11.04
98a 5.4786 106a 8.8381 1.12
98a 5.4786 107a 8.8854 2.67
99a 5.5028 104a 8.3713 6.14
99a 5.5028 105a 8.6017 8.84
99a 5.5028 106a 8.8381 5.51
99a 5.5028 107a 8.8854 12.07
100a 5.8948 105a 8.6017 1.88
100a 5.8948 106a 8.8381 43.79

28 singlet∆E (eV): 2.33Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 104a 8.3713 10.51
98a 5.4786 105a 8.6017 5.82
98a 5.4786 107a 8.8854 9.14
99a 5.5028 104a 8.3713 2.27
99a 5.5028 105a 8.6017 19.73
99a 5.5028 106a 8.8381 23
99a 5.5028 107a 8.8854 8.65
99a 5.5028 109a 9.1145 2.55
100a 5.8948 106a 8.8381 6.52
100a 5.8948 107a 8.8854 5.65

29 singlet∆E (eV): 2.36Osc. strength : 9.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.9510 107a 8.8854 1.3
98a 5.4786 104a 8.3713 9.23
98a 5.4786 105a 8.6017 3.88
98a 5.4786 106a 8.8381 14.72
98a 5.4786 107a 8.8854 2.23
98a 5.4786 109a 9.1145 1.05
99a 5.5028 104a 8.3713 4.92
99a 5.5028 105a 8.6017 1.69
100a 5.8948 105a 8.6017 2.47
100a 5.8948 106a 8.8381 11.81

30 singlet∆E (eV): 2.38Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 101a 6.2594 1.42
87a 3.1103 101a 6.2594 2.35
88a 3.2356 101a 6.2594 95.03

31 singlet∆E (eV): 2.39Osc. strength : 1.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.4816 102a 7.3958 1.23
95a 4.8143 103a 7.6190 89.36
96a 4.9510 102a 7.3958 1.08
96a 4.9510 103a 7.6190 5.85

32 singlet∆E (eV): 2.41Osc. strength : 8.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 104a 8.3713 34.18
98a 5.4786 106a 8.8381 5.52
98a 5.4786 107a 8.8854 3.38
99a 5.5028 104a 8.3713 15.87
99a 5.5028 106a 8.8381 1.27
99a 5.5028 107a 8.8854 1.27
100a 5.8948 106a 8.8381 12.43
100a 5.8948 107a 8.8854 21.78

33 singlet∆E (eV): 2.46Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 104a 8.3713 12.7
97a 5.4630 106a 8.8381 29.59
97a 5.4630 107a 8.8854 34.01
98a 5.4786 104a 8.3713 5.26
99a 5.5028 104a 8.3713 12.29

34 singlet∆E (eV): 2.47Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 104a 8.3713 8.23
97a 5.4630 106a 8.8381 4.74
97a 5.4630 107a 8.8854 5.57
98a 5.4786 104a 8.3713 22.89
99a 5.5028 104a 8.3713 56.43

35 singlet∆E (eV): 2.49Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.8948 108a 8.9632 91.92
100a 5.8948 110a 9.1823 2.56

36 singlet∆E (eV): 2.51Osc. strength : 8.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.3735 102a 7.3958 1.01
94a 4.4816 102a 7.3958 93.89
95a 4.8143 103a 7.6190 1.56

37 singlet∆E (eV): 2.57Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 105a 8.6017 3.01
98a 5.4786 106a 8.8381 3.06
98a 5.4786 107a 8.8854 3.13
99a 5.5028 105a 8.6017 57.75
99a 5.5028 106a 8.8381 14.59
99a 5.5028 107a 8.8854 12.82
99a 5.5028 109a 9.1145 1.34

38 singlet∆E (eV): 2.58Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.3450 102a 7.3958 2.53
93a 4.3735 102a 7.3958 89.14
94a 4.4816 102a 7.3958 1.14
94a 4.4816 103a 7.6190 2.41
100a 5.8948 110a 9.1823 1.02

39 singlet∆E (eV): 2.60Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.3735 102a 7.3958 1.42
96a 4.9510 110a 9.1823 1.06
98a 5.4786 105a 8.6017 3.37
100a 5.8948 108a 8.9632 2.89
100a 5.8948 109a 9.1145 4.33
100a 5.8948 110a 9.1823 84.55

40 singlet∆E (eV): 2.61Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 105a 8.6017 51.29
99a 5.5028 105a 8.6017 4.23
100a 5.8948 105a 8.6017 1.54
100a 5.8948 106a 8.8381 4.97
100a 5.8948 107a 8.8854 1.22
100a 5.8948 109a 9.1145 21.79
100a 5.8948 110a 9.1823 8.95

41 singlet∆E (eV): 2.64Osc. strength : 7.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.3450 102a 7.3958 77.83
93a 4.3735 103a 7.6190 2.16
94a 4.4816 103a 7.6190 11.62
98a 5.4786 105a 8.6017 2.14
100a 5.8948 109a 9.1145 3.05

42 singlet∆E (eV): 2.64Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.3450 102a 7.3958 5.49
98a 5.4786 105a 8.6017 23.3
98a 5.4786 107a 8.8854 3.55
98a 5.4786 109a 9.1145 1.5
99a 5.5028 105a 8.6017 3.99
100a 5.8948 109a 9.1145 54.54

43 singlet∆E (eV): 2.66Osc. strength : 5.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.1103 101a 6.2594 96.37
88a 3.2356 101a 6.2594 2.1

44 singlet∆E (eV): 2.73Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 102a 7.3958 1.11
91a 4.2220 102a 7.3958 3.89
92a 4.3450 102a 7.3958 2.16
94a 4.4816 103a 7.6190 19.02
97a 5.4630 105a 8.6017 68.77
97a 5.4630 107a 8.8854 1.05
98a 5.4786 105a 8.6017 1.06

45 singlet∆E (eV): 2.74Osc. strength : 4.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 102a 7.3958 3.18
91a 4.2220 102a 7.3958 12.64
92a 4.3450 102a 7.3958 4.27
92a 4.3450 103a 7.6190 2.18
93a 4.3735 102a 7.3958 2.33
94a 4.4816 103a 7.6190 46.12
97a 5.4630 105a 8.6017 26.83

46 singlet∆E (eV): 2.77Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 102a 7.3958 60.63
91a 4.2220 103a 7.6190 1.42
92a 4.3450 102a 7.3958 5.16
93a 4.3735 103a 7.6190 16.33
94a 4.4816 103a 7.6190 10.99

47 singlet∆E (eV): 2.79Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 102a 7.3958 1.69
96a 4.9510 104a 8.3713 2.31
96a 4.9510 107a 8.8854 2.03
98a 5.4786 106a 8.8381 12.78
98a 5.4786 107a 8.8854 5.82
99a 5.5028 106a 8.8381 3.89
99a 5.5028 107a 8.8854 1.95
100a 5.8948 106a 8.8381 2.04
100a 5.8948 107a 8.8854 9.61
100a 5.8948 109a 9.1145 1.03

48 singlet∆E (eV): 2.81Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 101a 6.2594 81.41
88a 3.2356 101a 6.2594 1.5
90a 4.1608 102a 7.3958 3.07
91a 4.2220 102a 7.3958 1.73
93a 4.3735 103a 7.6190 9.28

49 singlet∆E (eV): 2.81Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 101a 6.2594 15.27
90a 4.1608 102a 7.3958 19.82
91a 4.2220 102a 7.3958 4.86
93a 4.3735 103a 7.6190 50.63
94a 4.4816 103a 7.6190 4.99

50 singlet∆E (eV): 2.83Osc. strength : 3.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 102a 7.3958 64.56
91a 4.2220 102a 7.3958 11.37
92a 4.3450 103a 7.6190 3.61
93a 4.3735 103a 7.6190 16.44

51 singlet∆E (eV): 2.84Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.9510 104a 8.3713 2.11
96a 4.9510 107a 8.8854 1.77
98a 5.4786 106a 8.8381 19.44
98a 5.4786 107a 8.8854 4.25
99a 5.5028 106a 8.8381 5.98
99a 5.5028 107a 8.8854 1.55
100a 5.8948 106a 8.8381 1.75
100a 5.8948 107a 8.8854 12.11
100a 5.8948 111a 9.2886 46.24

52 singlet∆E (eV): 2.86Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.9510 106a 8.8381 3.89
98a 5.4786 106a 8.8381 15.12
98a 5.4786 107a 8.8854 30.37
99a 5.5028 106a 8.8381 3.97
99a 5.5028 107a 8.8854 8.06
100a 5.8948 106a 8.8381 9.78
100a 5.8948 107a 8.8854 3.45
100a 5.8948 109a 9.1145 6.65
100a 5.8948 111a 9.2886 1.41
100a 5.8948 112a 9.4309 11.13

53 singlet∆E (eV): 2.88Osc. strength : 3.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 102a 7.3958 12.63
90a 4.1608 102a 7.3958 4.18
90a 4.1608 103a 7.6190 1.07
92a 4.3450 103a 7.6190 76.62
94a 4.4816 103a 7.6190 1.35

54 singlet∆E (eV): 2.89Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 104a 8.3713 1.75
96a 4.9510 104a 8.3713 88.11
98a 5.4786 106a 8.8381 2.04
100a 5.8948 112a 9.4309 2.21

55 singlet∆E (eV): 2.92Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.9510 104a 8.3713 1.37
98a 5.4786 107a 8.8854 8.06
98a 5.4786 108a 8.9632 6.08
98a 5.4786 109a 9.1145 1.66
98a 5.4786 111a 9.2886 1.15
98a 5.4786 112a 9.4309 1.16
99a 5.5028 107a 8.8854 2.68
99a 5.5028 108a 8.9632 1.79
99a 5.5028 109a 9.1145 1.22
100a 5.8948 106a 8.8381 2.96

56 singlet∆E (eV): 2.95Osc. strength : 2.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 102a 7.3958 76.79
90a 4.1608 103a 7.6190 4.73
91a 4.2220 103a 7.6190 2.07
92a 4.3450 103a 7.6190 13.43

57 singlet∆E (eV): 2.97Osc. strength : 1.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 103a 7.6190 4.93
98a 5.4786 106a 8.8381 4.01
98a 5.4786 109a 9.1145 8.42
99a 5.5028 106a 8.8381 13.65
99a 5.5028 107a 8.8854 1.23
99a 5.5028 108a 8.9632 14.89
99a 5.5028 109a 9.1145 47.03

58 singlet∆E (eV): 2.97Osc. strength : 6.25E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 102a 7.3958 2.35
91a 4.2220 103a 7.6190 81.23
98a 5.4786 108a 8.9632 5.02
98a 5.4786 109a 9.1145 1.84
99a 5.5028 109a 9.1145 2.67

59 singlet∆E (eV): 2.99Osc. strength : 4.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 104a 8.3713 81.04
96a 4.9510 104a 8.3713 1.09
98a 5.4786 108a 8.9632 8.21
99a 5.5028 108a 8.9632 2.93
100a 5.8948 112a 9.4309 1.14

60 singlet∆E (eV): 3.00Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 103a 7.6190 6.13
95a 4.8143 104a 8.3713 13.07
97a 5.4630 108a 8.9632 1.4
98a 5.4786 108a 8.9632 46.38
98a 5.4786 109a 9.1145 3.91
99a 5.5028 108a 8.9632 17.14
100a 5.8948 112a 9.4309 3.44

61 singlet∆E (eV): 3.04Osc. strength : 5.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 103a 7.6190 1.6
97a 5.4630 106a 8.8381 3.44
97a 5.4630 108a 8.9632 77.13
97a 5.4630 111a 9.2886 3.4
97a 5.4630 112a 9.4309 2.19
98a 5.4786 108a 8.9632 5
99a 5.5028 108a 8.9632 1.71
100a 5.8948 113a 9.5331 2.15

62 singlet∆E (eV): 3.05Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 102a 7.3958 5.56
89a 4.0336 103a 7.6190 1.63
90a 4.1608 103a 7.6190 78.67
97a 5.4630 108a 8.9632 1.57
100a 5.8948 113a 9.5331 6.42

63 singlet∆E (eV): 3.05Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 103a 7.6190 6.44
96a 4.9510 105a 8.6017 2.51
97a 5.4630 108a 8.9632 2.56
98a 5.4786 110a 9.1823 1.18
100a 5.8948 112a 9.4309 2.13
100a 5.8948 113a 9.5331 73.93
100a 5.8948 114a 9.6791 3.61

64 singlet∆E (eV): 3.07Osc. strength : 8.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 103a 7.6190 2.56
97a 5.4630 108a 8.9632 4
98a 5.4786 107a 8.8854 1.69
98a 5.4786 108a 8.9632 14.44
98a 5.4786 109a 9.1145 2.06
99a 5.5028 106a 8.8381 2.53
99a 5.5028 107a 8.8854 5.62
99a 5.5028 108a 8.9632 41.34
99a 5.5028 109a 9.1145 17.66
99a 5.5028 111a 9.2886 1

65 singlet∆E (eV): 3.08Osc. strength : 1.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 106a 8.8381 47.89
97a 5.4630 107a 8.8854 37.95
97a 5.4630 108a 8.9632 2.24
97a 5.4630 109a 9.1145 2.99
97a 5.4630 111a 9.2886 1.17
97a 5.4630 112a 9.4309 2.97
98a 5.4786 106a 8.8381 1.03

66 singlet∆E (eV): 3.08Osc. strength : 2.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 106a 8.8381 5.73
98a 5.4786 107a 8.8854 10.88
98a 5.4786 108a 8.9632 5.28
99a 5.5028 106a 8.8381 19.29
99a 5.5028 107a 8.8854 37.11
99a 5.5028 108a 8.9632 15.57
99a 5.5028 109a 9.1145 2.65

67 singlet∆E (eV): 3.10Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 110a 9.1823 1.6
97a 5.4630 110a 9.1823 1.29
98a 5.4786 110a 9.1823 68.1
99a 5.5028 110a 9.1823 22.63
100a 5.8948 113a 9.5331 1.32

68 singlet∆E (eV): 3.12Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.9510 105a 8.6017 87.03
98a 5.4786 106a 8.8381 1.21
98a 5.4786 109a 9.1145 1.46
100a 5.8948 113a 9.5331 3.33

69 singlet∆E (eV): 3.14Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 103a 7.6190 9.34
95a 4.8143 105a 8.6017 1.38
96a 4.9510 105a 8.6017 2.31
96a 4.9510 107a 8.8854 1.3
96a 4.9510 109a 9.1145 1.31
98a 5.4786 108a 8.9632 2.47
98a 5.4786 109a 9.1145 53.91
99a 5.5028 109a 9.1145 10.64
100a 5.8948 109a 9.1145 2.09
100a 5.8948 112a 9.4309 5.56

70 singlet∆E (eV): 3.16Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 103a 7.6190 85.31
90a 4.1608 103a 7.6190 2.18
98a 5.4786 109a 9.1145 6.36
99a 5.5028 109a 9.1145 1.46

71 singlet∆E (eV): 3.20Osc. strength : 1.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 107a 8.8854 1.37
97a 5.4630 109a 9.1145 3.04
97a 5.4630 110a 9.1823 18.29
97a 5.4630 111a 9.2886 2.14
97a 5.4630 112a 9.4309 3.79
98a 5.4786 110a 9.1823 20.97
99a 5.5028 110a 9.1823 47.41

72 singlet∆E (eV): 3.21Osc. strength : 4.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.3735 105a 8.6017 1.66
95a 4.8143 105a 8.6017 88.57
96a 4.9510 105a 8.6017 1.1
96a 4.9510 106a 8.8381 1.57
98a 5.4786 109a 9.1145 1.18

73 singlet∆E (eV): 3.21Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 107a 8.8854 2.68
97a 5.4630 108a 8.9632 2.32
97a 5.4630 109a 9.1145 7.02
97a 5.4630 110a 9.1823 39.47
97a 5.4630 111a 9.2886 5.26
97a 5.4630 112a 9.4309 8.82
98a 5.4786 110a 9.1823 4.35
99a 5.5028 110a 9.1823 26.81

74 singlet∆E (eV): 3.23Osc. strength : 2.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 105a 8.6017 1.3
100a 5.8948 113a 9.5331 3.51
100a 5.8948 114a 9.6791 89.64

75 singlet∆E (eV): 3.25Osc. strength : 7.56E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 107a 8.8854 2.87
97a 5.4630 108a 8.9632 3.21
97a 5.4630 109a 9.1145 17.37
97a 5.4630 110a 9.1823 38.46
97a 5.4630 111a 9.2886 14.18
97a 5.4630 112a 9.4309 19.43

76 singlet∆E (eV): 3.30Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 104a 8.3713 17.25
92a 4.3450 104a 8.3713 6.75
93a 4.3735 104a 8.3713 2.25
94a 4.4816 104a 8.3713 66.8

77 singlet∆E (eV): 3.32Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 1.88
85a 2.3028 101a 6.2594 93.64
100a 5.8948 115a 9.8440 1.58

78 singlet∆E (eV): 3.32Osc. strength : 9.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.3028 101a 6.2594 2.56
98a 5.4786 111a 9.2886 2.83
98a 5.4786 112a 9.4309 1.49
99a 5.5028 111a 9.2886 1.28
100a 5.8948 113a 9.5331 1.36
100a 5.8948 115a 9.8440 77.38
100a 5.8948 116a 9.9561 2.72
100a 5.8948 117a 10.1327 1.48

79 singlet∆E (eV): 3.34Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 107a 8.8854 3.89
96a 4.9510 106a 8.8381 15.04
96a 4.9510 107a 8.8854 2.08
97a 5.4630 109a 9.1145 23.68
97a 5.4630 111a 9.2886 13.26
97a 5.4630 112a 9.4309 2.35
98a 5.4786 107a 8.8854 1.81
98a 5.4786 111a 9.2886 11.65
98a 5.4786 112a 9.4309 2.39
99a 5.5028 111a 9.2886 8.05

80 singlet∆E (eV): 3.34Osc. strength : 5.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 107a 8.8854 2.84
96a 4.9510 106a 8.8381 11.22
96a 4.9510 107a 8.8854 1.66
97a 5.4630 109a 9.1145 36.14
97a 5.4630 111a 9.2886 15.95
97a 5.4630 112a 9.4309 2.97
98a 5.4786 107a 8.8854 1.3
98a 5.4786 109a 9.1145 1.45
98a 5.4786 111a 9.2886 13.38
98a 5.4786 112a 9.4309 3.44

81 singlet∆E (eV): 3.36Osc. strength : 7.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 105a 8.6017 1.87
95a 4.8143 106a 8.8381 7.78
95a 4.8143 107a 8.8854 6.23
96a 4.9510 106a 8.8381 39.1
96a 4.9510 107a 8.8854 10.04
98a 5.4786 106a 8.8381 1.01
98a 5.4786 107a 8.8854 2.38
98a 5.4786 109a 9.1145 1.43
98a 5.4786 111a 9.2886 8.78
98a 5.4786 112a 9.4309 6.52

82 singlet∆E (eV): 3.37Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 106a 8.8381 16.78
95a 4.8143 107a 8.8854 1.4
96a 4.9510 106a 8.8381 4.25
96a 4.9510 107a 8.8854 35.75
98a 5.4786 106a 8.8381 2.25
98a 5.4786 111a 9.2886 18.24
99a 5.5028 111a 9.2886 10.06

83 singlet∆E (eV): 3.42Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 104a 8.3713 1.07
95a 4.8143 106a 8.8381 2.78
96a 4.9510 107a 8.8854 5.22
96a 4.9510 109a 9.1145 1.03
98a 5.4786 111a 9.2886 1.25
98a 5.4786 112a 9.4309 16.98
99a 5.5028 109a 9.1145 2.15
99a 5.5028 111a 9.2886 33.04
99a 5.5028 112a 9.4309 21.88
99a 5.5028 114a 9.6791 1.38

84 singlet∆E (eV): 3.43Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 104a 8.3713 1.68
92a 4.3450 104a 8.3713 1.04
93a 4.3735 104a 8.3713 1.43
96a 4.9510 107a 8.8854 2.26
97a 5.4630 111a 9.2886 1.12
98a 5.4786 109a 9.1145 2.01
98a 5.4786 111a 9.2886 26.54
98a 5.4786 112a 9.4309 23.97
99a 5.5028 111a 9.2886 24.82
99a 5.5028 114a 9.6791 1.24

85 singlet∆E (eV): 3.44Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 104a 8.3713 2.41
90a 4.1608 104a 8.3713 8.77
91a 4.2220 104a 8.3713 31.86
92a 4.3450 104a 8.3713 6.79
93a 4.3735 104a 8.3713 33.05
94a 4.4816 104a 8.3713 1.68
98a 5.4786 112a 9.4309 2.94
98a 5.4786 113a 9.5331 2.43
99a 5.5028 113a 9.5331 1.11
100a 5.8948 116a 9.9561 1.84

86 singlet∆E (eV): 3.46Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.9510 108a 8.9632 10.77
98a 5.4786 109a 9.1145 1.28
98a 5.4786 111a 9.2886 3.13
98a 5.4786 112a 9.4309 1.2
100a 5.8948 115a 9.8440 4.16
100a 5.8948 116a 9.9561 67.88
100a 5.8948 117a 10.1327 2.43

87 singlet∆E (eV): 3.47Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 105a 8.6017 2.27
92a 4.3450 104a 8.3713 1.04
93a 4.3735 105a 8.6017 26.96
94a 4.4816 105a 8.6017 55.69
95a 4.8143 105a 8.6017 2.12
95a 4.8143 106a 8.8381 1.36
98a 5.4786 112a 9.4309 1.01

88 singlet∆E (eV): 3.48Osc. strength : 5.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 104a 8.3713 12.1
91a 4.2220 104a 8.3713 6.06
92a 4.3450 104a 8.3713 50.89
93a 4.3735 104a 8.3713 2.9
94a 4.4816 104a 8.3713 18.2
99a 5.5028 113a 9.5331 1.6

89 singlet∆E (eV): 3.48Osc. strength : 7.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.4630 109a 9.1145 4.91
97a 5.4630 111a 9.2886 39.29
97a 5.4630 112a 9.4309 47.11
98a 5.4786 112a 9.4309 2.26

90 singlet∆E (eV): 3.51Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 104a 8.3713 1.41
92a 4.3450 104a 8.3713 1.23
93a 4.3735 104a 8.3713 3.58
94a 4.4816 105a 8.6017 1.08
95a 4.8143 109a 9.1145 1.47
96a 4.9510 107a 8.8854 2.3
96a 4.9510 108a 8.9632 54.14
96a 4.9510 109a 9.1145 3.25
98a 5.4786 112a 9.4309 1.27
98a 5.4786 113a 9.5331 11.19

91 singlet∆E (eV): 3.52Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.3735 104a 8.3713 1.85
94a 4.4816 105a 8.6017 2.23
95a 4.8143 107a 8.8854 1.31
96a 4.9510 108a 8.9632 12.76
96a 4.9510 109a 9.1145 1.03
97a 5.4630 113a 9.5331 1.45
98a 5.4786 113a 9.5331 37.54
99a 5.5028 112a 9.4309 1.25
99a 5.5028 113a 9.5331 21.15
100a 5.8948 116a 9.9561 5.64

92 singlet∆E (eV): 3.53Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 104a 8.3713 3.49
93a 4.3735 104a 8.3713 3.75
94a 4.4816 104a 8.3713 2.01
98a 5.4786 111a 9.2886 2.3
98a 5.4786 112a 9.4309 8.25
98a 5.4786 113a 9.5331 9.79
98a 5.4786 114a 9.6791 1.93
99a 5.5028 111a 9.2886 5.52
99a 5.5028 112a 9.4309 33.77
99a 5.5028 113a 9.5331 15.09

93 singlet∆E (eV): 3.55Osc. strength : 1.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 104a 8.3713 20.87
92a 4.3450 104a 8.3713 14.73
93a 4.3735 104a 8.3713 33.55
94a 4.4816 104a 8.3713 3.47
95a 4.8143 106a 8.8381 5.59
95a 4.8143 108a 8.9632 1.29
96a 4.9510 107a 8.8854 3.08
98a 5.4786 112a 9.4309 1.75
98a 5.4786 113a 9.5331 5.3
99a 5.5028 112a 9.4309 2.08

94 singlet∆E (eV): 3.55Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.2356 102a 7.3958 8.49
91a 4.2220 104a 8.3713 1.57
92a 4.3450 104a 8.3713 1.5
92a 4.3450 105a 8.6017 2.5
93a 4.3735 104a 8.3713 6.09
93a 4.3735 105a 8.6017 1.39
94a 4.4816 105a 8.6017 5.39
95a 4.8143 106a 8.8381 31.48
95a 4.8143 107a 8.8854 3.65
95a 4.8143 108a 8.9632 8.56

95 singlet∆E (eV): 3.56Osc. strength : 7.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 102a 7.3958 1.5
87a 3.1103 102a 7.3958 1.82
88a 3.2356 102a 7.3958 78.72
93a 4.3735 105a 8.6017 1.13
95a 4.8143 106a 8.8381 4.55
95a 4.8143 108a 8.9632 1.29
96a 4.9510 107a 8.8854 1.46
99a 5.5028 113a 9.5331 1.16

96 singlet∆E (eV): 3.56Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.2356 102a 7.3958 5.88
92a 4.3450 105a 8.6017 4.04
93a 4.3735 105a 8.6017 5.71
94a 4.4816 105a 8.6017 2.55
97a 5.4630 113a 9.5331 5.56
98a 5.4786 112a 9.4309 5.42
98a 5.4786 113a 9.5331 10.6
99a 5.5028 111a 9.2886 4.35
99a 5.5028 112a 9.4309 13.91
99a 5.5028 113a 9.5331 32.13

97 singlet∆E (eV): 3.57Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 104a 8.3713 3.73
92a 4.3450 104a 8.3713 1.93
92a 4.3450 105a 8.6017 6.81
93a 4.3735 104a 8.3713 1.11
93a 4.3735 105a 8.6017 12.78
94a 4.4816 105a 8.6017 5.61
97a 5.4630 113a 9.5331 38.91
97a 5.4630 114a 9.6791 1
98a 5.4786 112a 9.4309 2.6
98a 5.4786 113a 9.5331 2.55

98 singlet∆E (eV): 3.58Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 104a 8.3713 3.04
92a 4.3450 105a 8.6017 15.44
93a 4.3735 105a 8.6017 19.82
94a 4.4816 105a 8.6017 9.26
97a 5.4630 113a 9.5331 34.35
97a 5.4630 114a 9.6791 1.28
98a 5.4786 113a 9.5331 4.94
100a 5.8948 117a 10.1327 1.41

99 singlet∆E (eV): 3.59Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 104a 8.3713 56.25
91a 4.2220 104a 8.3713 7.72
92a 4.3450 104a 8.3713 6.18
93a 4.3735 104a 8.3713 4.9
94a 4.4816 104a 8.3713 1.44
95a 4.8143 107a 8.8854 2.06
95a 4.8143 108a 8.9632 3.87
96a 4.9510 109a 9.1145 2.19
97a 5.4630 113a 9.5331 5.53
100a 5.8948 117a 10.1327 1.45

100 singlet∆E (eV): 3.59Osc. strength : 7.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 104a 8.3713 7.53
95a 4.8143 106a 8.8381 1.98
95a 4.8143 107a 8.8854 23.83
95a 4.8143 108a 8.9632 30.13
95a 4.8143 109a 9.1145 1.5
96a 4.9510 106a 8.8381 3.35
96a 4.9510 107a 8.8854 1.15
96a 4.9510 108a 8.9632 5.53
96a 4.9510 109a 9.1145 10.15
97a 5.4630 113a 9.5331 2.22

101 singlet∆E (eV): 3.61Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 110a 9.1823 5.86
96a 4.9510 109a 9.1145 2.66
96a 4.9510 110a 9.1823 40.95
98a 5.4786 112a 9.4309 2.2
99a 5.5028 113a 9.5331 1.31
100a 5.8948 116a 9.9561 1.12
100a 5.8948 117a 10.1327 33.86
100a 5.8948 118a 10.1670 3.63

102 singlet∆E (eV): 3.62Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 106a 8.8381 6.49
95a 4.8143 107a 8.8854 9.03
95a 4.8143 108a 8.9632 20.11
95a 4.8143 110a 9.1823 2.34
96a 4.9510 106a 8.8381 1.15
96a 4.9510 107a 8.8854 2.57
96a 4.9510 108a 8.9632 1.67
96a 4.9510 109a 9.1145 1.32
96a 4.9510 110a 9.1823 16.74
97a 5.4630 113a 9.5331 1.06

103 singlet∆E (eV): 3.63Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 106a 8.8381 5.5
95a 4.8143 107a 8.8854 28.14
95a 4.8143 108a 8.9632 12.34
95a 4.8143 110a 9.1823 2.41
96a 4.9510 106a 8.8381 5.76
96a 4.9510 107a 8.8854 4.3
96a 4.9510 110a 9.1823 13.68
97a 5.4630 113a 9.5331 1.14
100a 5.8948 117a 10.1327 18.35

104 singlet∆E (eV): 3.65Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 106a 8.8381 2.06
95a 4.8143 107a 8.8854 6.84
95a 4.8143 108a 8.9632 14.03
95a 4.8143 109a 9.1145 9.59
95a 4.8143 110a 9.1823 1.61
96a 4.9510 109a 9.1145 39.47
96a 4.9510 110a 9.1823 6.79
98a 5.4786 114a 9.6791 1.79
100a 5.8948 118a 10.1670 4.72

105 singlet∆E (eV): 3.68Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 109a 9.1145 1.13
96a 4.9510 109a 9.1145 2.62
98a 5.4786 114a 9.6791 1.55
99a 5.5028 112a 9.4309 6.14
99a 5.5028 113a 9.5331 3.01
99a 5.5028 114a 9.6791 61.07
99a 5.5028 115a 9.8440 2.6
99a 5.5028 116a 9.9561 2.2
99a 5.5028 122a 10.5071 1.88
100a 5.8948 118a 10.1670 1.8

106 singlet∆E (eV): 3.69Osc. strength : 9.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 109a 9.1145 1.66
96a 4.9510 109a 9.1145 3.43
97a 5.4630 114a 9.6791 1.09
98a 5.4786 112a 9.4309 2.35
98a 5.4786 113a 9.5331 3.77
98a 5.4786 114a 9.6791 56.28
98a 5.4786 115a 9.8440 5.02
99a 5.5028 112a 9.4309 1.57
99a 5.5028 114a 9.6791 3.29
100a 5.8948 118a 10.1670 6.6

107 singlet∆E (eV): 3.70Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 105a 8.6017 3.85
92a 4.3450 105a 8.6017 39.23
92a 4.3450 107a 8.8854 1.01
93a 4.3735 105a 8.6017 16.51
94a 4.4816 105a 8.6017 5.5
94a 4.4816 106a 8.8381 8.1
94a 4.4816 107a 8.8854 1.87
95a 4.8143 110a 9.1823 6.73
96a 4.9510 109a 9.1145 1.18
96a 4.9510 110a 9.1823 1.11

108 singlet∆E (eV): 3.70Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.3450 105a 8.6017 8.88
93a 4.3735 105a 8.6017 2.63
94a 4.4816 105a 8.6017 1.56
95a 4.8143 110a 9.1823 24.71
96a 4.9510 109a 9.1145 3.1
96a 4.9510 110a 9.1823 1.17
98a 5.4786 114a 9.6791 3.18
99a 5.5028 114a 9.6791 1.05
100a 5.8948 117a 10.1327 1.19
100a 5.8948 118a 10.1670 41.66

109 singlet∆E (eV): 3.71Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 110a 9.1823 47.78
96a 4.9510 110a 9.1823 12.17
98a 5.4786 114a 9.6791 6.06
100a 5.8948 118a 10.1670 24.55
100a 5.8948 119a 10.2981 1.22

110 singlet∆E (eV): 3.75Osc. strength : 5.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.4816 107a 8.8854 1.83
97a 5.4630 113a 9.5331 2.66
97a 5.4630 114a 9.6791 63.65
97a 5.4630 115a 9.8440 4.13
97a 5.4630 116a 9.9561 2.74
97a 5.4630 117a 10.1327 4.44
97a 5.4630 121a 10.4126 3.23
98a 5.4786 114a 9.6791 2.94
98a 5.4786 115a 9.8440 2.9

111 singlet∆E (eV): 3.76Osc. strength : 8.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.3450 107a 8.8854 1.17
94a 4.4816 106a 8.8381 4.81
95a 4.8143 109a 9.1145 1.24
95a 4.8143 110a 9.1823 2.27
96a 4.9510 112a 9.4309 1.28
97a 5.4630 114a 9.6791 6.07
98a 5.4786 114a 9.6791 3.51
98a 5.4786 115a 9.8440 33.18
98a 5.4786 116a 9.9561 2.23
99a 5.5028 114a 9.6791 3.57

112 singlet∆E (eV): 3.77Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 3.66
89a 4.0336 104a 8.3713 1.94
92a 4.3450 105a 8.6017 9.92
92a 4.3450 106a 8.8381 1.99
92a 4.3450 107a 8.8854 11.76
93a 4.3735 105a 8.6017 1.03
93a 4.3735 107a 8.8854 4.38
94a 4.4816 106a 8.8381 41.36
94a 4.4816 107a 8.8854 1.25
95a 4.8143 107a 8.8854 1.02

113 singlet∆E (eV): 3.78Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 3.2356 103a 7.6190 6.08
92a 4.3450 106a 8.8381 13.91
93a 4.3735 106a 8.8381 7.96
93a 4.3735 107a 8.8854 2.79
94a 4.4816 107a 8.8854 33.64
95a 4.8143 109a 9.1145 9.46
96a 4.9510 109a 9.1145 2.56
96a 4.9510 112a 9.4309 1.14
97a 5.4630 114a 9.6791 8.45
97a 5.4630 115a 9.8440 1.56

114 singlet∆E (eV): 3.79Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 1.65
87a 3.1103 103a 7.6190 1.87
88a 3.2356 103a 7.6190 67.38
89a 4.0336 104a 8.3713 8.78
92a 4.3450 106a 8.8381 1.84
94a 4.4816 107a 8.8854 3.4
95a 4.8143 109a 9.1145 1.05
97a 5.4630 115a 9.8440 2.44

115 singlet∆E (eV): 3.79Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 1.45
89a 4.0336 104a 8.3713 46.51
91a 4.2220 104a 8.3713 1.1
92a 4.3450 104a 8.3713 1.6
92a 4.3450 106a 8.8381 1.67
95a 4.8143 109a 9.1145 17.53
96a 4.9510 109a 9.1145 3.67
96a 4.9510 112a 9.4309 2.65
97a 5.4630 114a 9.6791 2.16
97a 5.4630 115a 9.8440 5.1

116 singlet∆E (eV): 3.79Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 1.13
88a 3.2356 103a 7.6190 19.03
89a 4.0336 104a 8.3713 26.1
92a 4.3450 107a 8.8854 1.99
94a 4.4816 106a 8.8381 5.09
95a 4.8143 109a 9.1145 12.75
96a 4.9510 109a 9.1145 2.97
96a 4.9510 111a 9.2886 1.11
96a 4.9510 112a 9.4309 1.6
97a 5.4630 114a 9.6791 1.19

117 singlet∆E (eV): 3.81Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 3.69
89a 4.0336 104a 8.3713 2.64
92a 4.3450 106a 8.8381 4.95
93a 4.3735 106a 8.8381 1.62
93a 4.3735 107a 8.8854 2.63
94a 4.4816 106a 8.8381 1.84
94a 4.4816 107a 8.8854 8
95a 4.8143 109a 9.1145 20.82
96a 4.9510 109a 9.1145 4.19
97a 5.4630 114a 9.6791 3.91

118 singlet∆E (eV): 3.82Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 39.51
89a 4.0336 104a 8.3713 3.77
95a 4.8143 109a 9.1145 1.17
98a 5.4786 120a 10.3317 1.13
99a 5.5028 115a 9.8440 21.09
100a 5.8948 119a 10.2981 13.84
100a 5.8948 120a 10.3317 4.08
100a 5.8948 122a 10.5071 2.27

119 singlet∆E (eV): 3.82Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 18.21
96a 4.9510 112a 9.4309 1.71
97a 5.4630 114a 9.6791 1.41
97a 5.4630 115a 9.8440 1.18
98a 5.4786 114a 9.6791 1.93
98a 5.4786 115a 9.8440 1.22
100a 5.8948 118a 10.1670 1.39
100a 5.8948 119a 10.2981 51.06
100a 5.8948 120a 10.3317 7.79
100a 5.8948 121a 10.4126 1.14

120 singlet∆E (eV): 3.84Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 12.01
95a 4.8143 109a 9.1145 1.31
96a 4.9510 111a 9.2886 3.15
97a 5.4630 115a 9.8440 3.43
98a 5.4786 114a 9.6791 6.47
98a 5.4786 115a 9.8440 6.9
99a 5.5028 115a 9.8440 31
99a 5.5028 116a 9.9561 1.37
100a 5.8948 119a 10.2981 12.11
100a 5.8948 120a 10.3317 5.51

121 singlet∆E (eV): 3.85Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 101a 6.2594 8.67
95a 4.8143 109a 9.1145 3.77
95a 4.8143 111a 9.2886 6.11
95a 4.8143 112a 9.4309 2.43
96a 4.9510 109a 9.1145 2.96
96a 4.9510 111a 9.2886 38.34
96a 4.9510 112a 9.4309 4.38
98a 5.4786 115a 9.8440 6.44
99a 5.5028 115a 9.8440 7.78
100a 5.8948 119a 10.2981 1.36

122 singlet∆E (eV): 3.86Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 105a 8.6017 1.66
95a 4.8143 111a 9.2886 2.95
96a 4.9510 111a 9.2886 19.29
96a 4.9510 112a 9.4309 1.05
98a 5.4786 114a 9.6791 1.36
98a 5.4786 115a 9.8440 5.36
99a 5.5028 114a 9.6791 1.92
99a 5.5028 115a 9.8440 3.09
100a 5.8948 119a 10.2981 3.14
100a 5.8948 120a 10.3317 28.6

123 singlet∆E (eV): 3.87Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 102a 7.3958 1.17
87a 3.1103 102a 7.3958 37.95
88a 3.2356 102a 7.3958 1.32
89a 4.0336 105a 8.6017 1.65
90a 4.1608 105a 8.6017 9.1
91a 4.2220 105a 8.6017 34.06
93a 4.3735 106a 8.8381 1.48
94a 4.4816 105a 8.6017 2.17
99a 5.5028 115a 9.8440 1.6
100a 5.8948 121a 10.4126 1.78

124 singlet∆E (eV): 3.88Osc. strength : 4.83E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 102a 7.3958 1.33
87a 3.1103 102a 7.3958 52.5
88a 3.2356 102a 7.3958 1.47
89a 4.0336 105a 8.6017 2.5
90a 4.1608 105a 8.6017 4.86
91a 4.2220 105a 8.6017 28.08
93a 4.3735 106a 8.8381 1.29
94a 4.4816 105a 8.6017 1.42

125 singlet∆E (eV): 3.89Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a 5.4786 115a 9.8440 3.41
98a 5.4786 116a 9.9561 7.91
98a 5.4786 118a 10.1670 2.66
98a 5.4786 122a 10.5071 3.51
99a 5.5028 112a 9.4309 1.76
99a 5.5028 115a 9.8440 1.26
99a 5.5028 116a 9.9561 22.78
99a 5.5028 117a 10.1327 1.28
99a 5.5028 118a 10.1670 8.9
99a 5.5028 120a 10.3317 6.69

126 singlet∆E (eV): 3.91Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 105a 8.6017 3.3
92a 4.3450 106a 8.8381 4.14
92a 4.3450 107a 8.8854 1.6
93a 4.3735 106a 8.8381 5.83
93a 4.3735 107a 8.8854 2.21
94a 4.4816 106a 8.8381 2.49
98a 5.4786 115a 9.8440 6.8
98a 5.4786 117a 10.1327 6.15
98a 5.4786 120a 10.3317 2.26
99a 5.5028 116a 9.9561 10.93

127 singlet∆E (eV): 3.91Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 105a 8.6017 2.13
92a 4.3450 106a 8.8381 10.25
92a 4.3450 107a 8.8854 6.65
93a 4.3735 106a 8.8381 15.8
93a 4.3735 107a 8.8854 3.59
93a 4.3735 109a 9.1145 1.42
95a 4.8143 109a 9.1145 1.87
95a 4.8143 112a 9.4309 2.42
95a 4.8143 113a 9.5331 1.24
96a 4.9510 111a 9.2886 4.98

128 singlet∆E (eV): 3.93Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 105a 8.6017 2.94
90a 4.1608 105a 8.6017 11.79
91a 4.2220 105a 8.6017 4.24
91a 4.2220 106a 8.8381 1.51
92a 4.3450 106a 8.8381 4.62
92a 4.3450 107a 8.8854 2.5
93a 4.3735 106a 8.8381 3.33
93a 4.3735 107a 8.8854 3.17
94a 4.4816 107a 8.8854 1.89
94a 4.4816 108a 8.9632 1.06

129 singlet∆E (eV): 3.94Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 105a 8.6017 6.96
96a 4.9510 111a 9.2886 2.4
96a 4.9510 112a 9.4309 3.65
96a 4.9510 113a 9.5331 15
96a 4.9510 114a 9.6791 2.73
97a 5.4630 115a 9.8440 5.33
97a 5.4630 121a 10.4126 1.6
97a 5.4630 123a 10.6516 1.07
98a 5.4786 115a 9.8440 3.13
98a 5.4786 116a 9.9561 12.94

130 singlet∆E (eV): 3.95Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 105a 8.6017 4.89
90a 4.1608 105a 8.6017 51.81
91a 4.2220 105a 8.6017 2.55
92a 4.3450 106a 8.8381 2.54
92a 4.3450 107a 8.8854 1.41
93a 4.3735 106a 8.8381 5.38
94a 4.4816 108a 8.9632 5.09
96a 4.9510 111a 9.2886 3.28
96a 4.9510 112a 9.4309 7.5

131 singlet∆E (eV): 3.96Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 105a 8.6017 8.63
93a 4.3735 107a 8.8854 1.9
94a 4.4816 106a 8.8381 1.51
94a 4.4816 107a 8.8854 1.21
94a 4.4816 108a 8.9632 46.53
94a 4.4816 109a 9.1145 2.09
96a 4.9510 111a 9.2886 1.28
96a 4.9510 112a 9.4309 4.82
99a 5.5028 122a 10.5071 1.77
100a 5.8948 122a 10.5071 14.87

132 singlet∆E (eV): 3.96Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 105a 8.6017 4.92
91a 4.2220 105a 8.6017 2.51
94a 4.4816 108a 8.9632 20.91
95a 4.8143 111a 9.2886 1.63
95a 4.8143 112a 9.4309 3.11
96a 4.9510 111a 9.2886 1.07
96a 4.9510 112a 9.4309 2.5
96a 4.9510 113a 9.5331 4.62
97a 5.4630 115a 9.8440 1.96
97a 5.4630 117a 10.1327 1.15

133 singlet∆E (eV): 3.97Osc. strength : 3.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 105a 8.6017 3.26
94a 4.4816 108a 8.9632 4.86
96a 4.9510 111a 9.2886 1.15
96a 4.9510 112a 9.4309 1.73
97a 5.4630 115a 9.8440 35.07
97a 5.4630 116a 9.9561 6.72
97a 5.4630 117a 10.1327 7.69
97a 5.4630 120a 10.3317 1.31
97a 5.4630 121a 10.4126 13.43
97a 5.4630 123a 10.6516 4.55

134 singlet∆E (eV): 3.98Osc. strength : 7.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 102a 7.3958 1.23
89a 4.0336 105a 8.6017 54.83
90a 4.1608 105a 8.6017 2.43
91a 4.2220 105a 8.6017 10.18
92a 4.3450 105a 8.6017 1.76
95a 4.8143 111a 9.2886 1.4
96a 4.9510 111a 9.2886 1.07
96a 4.9510 112a 9.4309 1.19
97a 5.4630 115a 9.8440 1.06
100a 5.8948 122a 10.5071 8.4

135 singlet∆E (eV): 3.99Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.4816 108a 8.9632 1.67
98a 5.4786 114a 9.6791 2.72
98a 5.4786 116a 9.9561 13.21
98a 5.4786 117a 10.1327 2.8
98a 5.4786 120a 10.3317 3.49
98a 5.4786 122a 10.5071 3.1
99a 5.5028 114a 9.6791 8.26
99a 5.5028 116a 9.9561 17.98
99a 5.5028 117a 10.1327 4.8
99a 5.5028 119a 10.2981 2.55

136 singlet∆E (eV): 4.00Osc. strength : 7.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 102a 7.3958 1.39
89a 4.0336 105a 8.6017 2.72
93a 4.3735 106a 8.8381 1.06
93a 4.3735 108a 8.9632 1.22
94a 4.4816 108a 8.9632 1.32
95a 4.8143 111a 9.2886 9.23
95a 4.8143 112a 9.4309 3.09
95a 4.8143 114a 9.6791 1.35
96a 4.9510 113a 9.5331 22.63
98a 5.4786 115a 9.8440 3.39

137 singlet∆E (eV): 4.01Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 102a 7.3958 44.47
87a 3.1103 102a 7.3958 1.79
87a 3.1103 103a 7.6190 10.05
91a 4.2220 106a 8.8381 7.11
91a 4.2220 107a 8.8854 4.25
93a 4.3735 106a 8.8381 4.93
93a 4.3735 107a 8.8854 6.33
93a 4.3735 108a 8.9632 1.09
94a 4.4816 107a 8.8854 3.77
95a 4.8143 111a 9.2886 5.24

138 singlet∆E (eV): 4.01Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 102a 7.3958 29.25
87a 3.1103 102a 7.3958 1.26
87a 3.1103 103a 7.6190 6.18
89a 4.0336 105a 8.6017 2.86
91a 4.2220 105a 8.6017 1.31
91a 4.2220 106a 8.8381 10.07
91a 4.2220 107a 8.8854 5.54
92a 4.3450 106a 8.8381 1.03
93a 4.3735 106a 8.8381 7.22
93a 4.3735 107a 8.8854 10.12

139 singlet∆E (eV): 4.02Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 106a 8.8381 2.65
91a 4.2220 107a 8.8854 1.99
93a 4.3735 106a 8.8381 2.93
93a 4.3735 107a 8.8854 2.2
94a 4.4816 107a 8.8854 1.32
95a 4.8143 111a 9.2886 51.9
96a 4.9510 111a 9.2886 5.81
96a 4.9510 112a 9.4309 4.87
96a 4.9510 113a 9.5331 6.02
98a 5.4786 116a 9.9561 1.32

140 singlet∆E (eV): 4.04Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.7518 101a 6.2594 1.02
90a 4.1608 106a 8.8381 1.9
90a 4.1608 108a 8.9632 1.54
91a 4.2220 106a 8.8381 2.21
91a 4.2220 107a 8.8854 2.97
92a 4.3450 106a 8.8381 1.52
92a 4.3450 108a 8.9632 1.46
92a 4.3450 110a 9.1823 1.09
93a 4.3735 108a 8.9632 43.51
93a 4.3735 109a 9.1145 1.02

141 singlet∆E (eV): 4.04Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.7518 101a 6.2594 31.12
92a 4.3450 107a 8.8854 1.79
92a 4.3450 108a 8.9632 1.3
93a 4.3735 106a 8.8381 2.04
93a 4.3735 110a 9.1823 1.7
94a 4.4816 109a 9.1145 9.06
94a 4.4816 110a 9.1823 29.93
97a 5.4630 117a 10.1327 1.78
100a 5.8948 121a 10.4126 2.35
100a 5.8948 123a 10.6516 4.34

142 singlet∆E (eV): 4.05Osc. strength : 9.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.7518 101a 6.2594 39.25
91a 4.2220 108a 8.9632 1.03
92a 4.3450 107a 8.8854 2.06
92a 4.3450 108a 8.9632 2.38
92a 4.3450 109a 9.1145 1.77
93a 4.3735 108a 8.9632 10.37
93a 4.3735 110a 9.1823 1.2
94a 4.4816 106a 8.8381 1.13
94a 4.4816 108a 8.9632 1.17
94a 4.4816 109a 9.1145 8.45

143 singlet∆E (eV): 4.05Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 106a 8.8381 1.13
91a 4.2220 106a 8.8381 1.04
91a 4.2220 107a 8.8854 1.3
92a 4.3450 106a 8.8381 4.06
92a 4.3450 107a 8.8854 2.97
92a 4.3450 108a 8.9632 13.58
92a 4.3450 109a 9.1145 7.27
92a 4.3450 110a 9.1823 1.81
93a 4.3735 107a 8.8854 2.27
93a 4.3735 110a 9.1823 8.29

144 singlet∆E (eV): 4.06Osc. strength : 6.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.7518 101a 6.2594 7.95
93a 4.3735 108a 8.9632 15.97
93a 4.3735 110a 9.1823 23.08
95a 4.8143 112a 9.4309 3.26
96a 4.9510 112a 9.4309 1.93
97a 5.4630 116a 9.9561 13.67
97a 5.4630 117a 10.1327 10.62
98a 5.4786 117a 10.1327 2.04
99a 5.5028 117a 10.1327 1.97

145 singlet∆E (eV): 4.06Osc. strength : 8.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.7518 101a 6.2594 4.82
93a 4.3735 108a 8.9632 1.02
93a 4.3735 110a 9.1823 25.53
95a 4.8143 112a 9.4309 1.51
97a 5.4630 117a 10.1327 1.84
98a 5.4786 116a 9.9561 1.84
98a 5.4786 117a 10.1327 16.19
98a 5.4786 121a 10.4126 1.38
99a 5.5028 117a 10.1327 5.98
100a 5.8948 121a 10.4126 7.1

146 singlet∆E (eV): 4.07Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.7518 101a 6.2594 2.25
90a 4.1608 106a 8.8381 1.78
92a 4.3450 106a 8.8381 1.4
93a 4.3735 106a 8.8381 2.75
93a 4.3735 107a 8.8854 1.4
93a 4.3735 108a 8.9632 3.12
93a 4.3735 110a 9.1823 9.37
94a 4.4816 110a 9.1823 3.2
97a 5.4630 116a 9.9561 38.64
97a 5.4630 117a 10.1327 11.85

147 singlet∆E (eV): 4.08Osc. strength : 7.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 106a 8.8381 7.85
90a 4.1608 108a 8.9632 1.31
92a 4.3450 106a 8.8381 6.21
92a 4.3450 107a 8.8854 3.62
92a 4.3450 108a 8.9632 5.23
93a 4.3735 106a 8.8381 8.94
93a 4.3735 107a 8.8854 12.4
93a 4.3735 108a 8.9632 7.64
94a 4.4816 106a 8.8381 3.39
94a 4.4816 107a 8.8854 3.58

148 singlet∆E (eV): 4.09Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 108a 8.9632 1.05
92a 4.3450 107a 8.8854 4.08
92a 4.3450 108a 8.9632 1.9
92a 4.3450 109a 9.1145 1.58
93a 4.3735 106a 8.8381 1.84
93a 4.3735 109a 9.1145 2.72
93a 4.3735 110a 9.1823 1.41
95a 4.8143 112a 9.4309 37.95
95a 4.8143 113a 9.5331 9.77
95a 4.8143 114a 9.6791 1.4

149 singlet∆E (eV): 4.10Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.7518 101a 6.2594 3.5
93a 4.3735 106a 8.8381 1.1
94a 4.4816 109a 9.1145 1.12
95a 4.8143 112a 9.4309 4.42
95a 4.8143 113a 9.5331 25.9
96a 4.9510 114a 9.6791 1.62
97a 5.4630 116a 9.9561 2.31
97a 5.4630 117a 10.1327 2.11
97a 5.4630 120a 10.3317 2.58
97a 5.4630 123a 10.6516 2.49

150 singlet∆E (eV): 4.10Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 107a 8.8854 1.08
90a 4.1608 106a 8.8381 2.42
90a 4.1608 108a 8.9632 1.86
91a 4.2220 106a 8.8381 6.01
92a 4.3450 106a 8.8381 6.5
92a 4.3450 108a 8.9632 4.35
93a 4.3735 106a 8.8381 3.71
93a 4.3735 107a 8.8854 1.38
93a 4.3735 109a 9.1145 1.52
94a 4.4816 107a 8.8854 6.3

151 singlet∆E (eV): 4.11Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 107a 8.8854 1.12
90a 4.1608 106a 8.8381 1.93
90a 4.1608 108a 8.9632 2.11
91a 4.2220 106a 8.8381 8.27
91a 4.2220 107a 8.8854 2.35
92a 4.3450 106a 8.8381 3.91
92a 4.3450 107a 8.8854 1.21
92a 4.3450 108a 8.9632 14.19
93a 4.3735 106a 8.8381 1.16
94a 4.4816 107a 8.8854 7.53

152 singlet∆E (eV): 4.11Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.1103 103a 7.6190 3
89a 4.0336 106a 8.8381 2.65
89a 4.0336 107a 8.8854 3.19
90a 4.1608 106a 8.8381 6.09
92a 4.3450 106a 8.8381 9.25
92a 4.3450 107a 8.8854 21.28
93a 4.3735 106a 8.8381 1.95
93a 4.3735 107a 8.8854 2.54
93a 4.3735 108a 8.9632 2.88
93a 4.3735 109a 9.1145 2.39

153 singlet∆E (eV): 4.12Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 102a 7.3958 2.57
87a 3.1103 103a 7.6190 11.14
91a 4.2220 106a 8.8381 3.83
91a 4.2220 107a 8.8854 2.3
91a 4.2220 108a 8.9632 2.5
92a 4.3450 107a 8.8854 1.85
92a 4.3450 108a 8.9632 3
93a 4.3735 107a 8.8854 1.33
94a 4.4816 109a 9.1145 1.4
95a 4.8143 112a 9.4309 1.79

154 singlet∆E (eV): 4.12Osc. strength : 7.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 102a 7.3958 13.88
87a 3.1103 103a 7.6190 59.5
88a 3.2356 103a 7.6190 1.32
91a 4.2220 108a 8.9632 2.26
92a 4.3450 107a 8.8854 4.56
94a 4.4816 106a 8.8381 1.01
94a 4.4816 109a 9.1145 1.64
95a 4.8143 113a 9.5331 4.9

155 singlet∆E (eV): 4.13Osc. strength : 8.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 106a 8.8381 1.29
90a 4.1608 107a 8.8854 2.1
91a 4.2220 106a 8.8381 17.99
91a 4.2220 107a 8.8854 5.99
91a 4.2220 108a 8.9632 1.75
92a 4.3450 106a 8.8381 1.54
92a 4.3450 108a 8.9632 16.13
92a 4.3450 109a 9.1145 1.5
93a 4.3735 106a 8.8381 1.72
93a 4.3735 107a 8.8854 24.39

156 singlet∆E (eV): 4.14Osc. strength : 7.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.1103 103a 7.6190 1.29
89a 4.0336 106a 8.8381 1.59
90a 4.1608 106a 8.8381 7.54
90a 4.1608 107a 8.8854 1.39
90a 4.1608 108a 8.9632 1.73
91a 4.2220 107a 8.8854 1.96
92a 4.3450 107a 8.8854 1.01
93a 4.3735 107a 8.8854 1.44
96a 4.9510 113a 9.5331 2.41
96a 4.9510 114a 9.6791 1.08

157 singlet∆E (eV): 4.14Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 3.1103 103a 7.6190 2.86
89a 4.0336 106a 8.8381 3.17
90a 4.1608 106a 8.8381 17.58
90a 4.1608 107a 8.8854 4.72
90a 4.1608 108a 8.9632 1.16
91a 4.2220 107a 8.8854 6.78
91a 4.2220 108a 8.9632 4.68
92a 4.3450 107a 8.8854 3.52
92a 4.3450 108a 8.9632 14.4
94a 4.4816 106a 8.8381 2.7

158 singlet∆E (eV): 4.16Osc. strength : 2.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 107a 8.8854 1.98
91a 4.2220 108a 8.9632 23.33
95a 4.8143 112a 9.4309 2.21
95a 4.8143 113a 9.5331 3.09
96a 4.9510 112a 9.4309 2.54
96a 4.9510 113a 9.5331 1.39
97a 5.4630 117a 10.1327 2.65
97a 5.4630 119a 10.2981 1.15
97a 5.4630 123a 10.6516 1.03
98a 5.4786 117a 10.1327 8.6

159 singlet∆E (eV): 4.16Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 106a 8.8381 5.1
90a 4.1608 107a 8.8854 2.5
90a 4.1608 108a 8.9632 5.81
91a 4.2220 107a 8.8854 1.55
91a 4.2220 108a 8.9632 39.87
92a 4.3450 108a 8.9632 2.31
93a 4.3735 106a 8.8381 1.82
95a 4.8143 113a 9.5331 1.18
97a 5.4630 117a 10.1327 1.68
98a 5.4786 117a 10.1327 2.96

160 singlet∆E (eV): 4.18Osc. strength : 3.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 107a 8.8854 2.06
90a 4.1608 108a 8.9632 2.66
91a 4.2220 109a 9.1145 1.01
92a 4.3450 108a 8.9632 6.18
92a 4.3450 109a 9.1145 26.53
93a 4.3735 106a 8.8381 1.01
93a 4.3735 109a 9.1145 22.7
96a 4.9510 112a 9.4309 1.19
98a 5.4786 116a 9.9561 1.78
98a 5.4786 118a 10.1670 9.07

161 singlet∆E (eV): 4.20Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 107a 8.8854 3.46
90a 4.1608 108a 8.9632 14.57
91a 4.2220 106a 8.8381 1.48
91a 4.2220 107a 8.8854 3.93
92a 4.3450 108a 8.9632 1.08
92a 4.3450 109a 9.1145 2.05
92a 4.3450 110a 9.1823 1.78
97a 5.4630 120a 10.3317 1
98a 5.4786 117a 10.1327 4.55
98a 5.4786 118a 10.1670 5.41

162 singlet∆E (eV): 4.21Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 107a 8.8854 3.01
90a 4.1608 108a 8.9632 27.68
91a 4.2220 106a 8.8381 2.1
91a 4.2220 107a 8.8854 5.45
91a 4.2220 108a 8.9632 2.31
92a 4.3450 109a 9.1145 1.43
93a 4.3735 109a 9.1145 6.25
98a 5.4786 117a 10.1327 1.58
99a 5.5028 116a 9.9561 1.32
99a 5.5028 117a 10.1327 5.98

163 singlet∆E (eV): 4.22Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 108a 8.9632 1.75
92a 4.3450 109a 9.1145 4.83
92a 4.3450 110a 9.1823 4.97
93a 4.3735 109a 9.1145 12.99
97a 5.4630 119a 10.2981 1.2
97a 5.4630 120a 10.3317 2.54
97a 5.4630 124a 10.7331 1.34
98a 5.4786 116a 9.9561 1.5
98a 5.4786 117a 10.1327 2.06
98a 5.4786 118a 10.1670 25.41

164 singlet∆E (eV): 4.22Osc. strength : 5.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 108a 8.9632 1.84
95a 4.8143 112a 9.4309 1.44
95a 4.8143 113a 9.5331 7.45
96a 4.9510 114a 9.6791 36.46
96a 4.9510 116a 9.9561 1.71
97a 5.4630 119a 10.2981 1.14
97a 5.4630 120a 10.3317 1.29
98a 5.4786 117a 10.1327 4.43
98a 5.4786 119a 10.2981 1.99
98a 5.4786 120a 10.3317 1.91

165 singlet∆E (eV): 4.23Osc. strength : 5.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 107a 8.8854 1.16
91a 4.2220 110a 9.1823 1.37
92a 4.3450 110a 9.1823 74.96
93a 4.3735 110a 9.1823 3.18
94a 4.4816 110a 9.1823 1.8
98a 5.4786 119a 10.2981 1.15
99a 5.5028 118a 10.1670 3.08
99a 5.5028 119a 10.2981 1.06

166 singlet∆E (eV): 4.23Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 103a 7.6190 3
92a 4.3450 110a 9.1823 1.69
97a 5.4630 118a 10.1670 5.22
97a 5.4630 119a 10.2981 6.94
97a 5.4630 120a 10.3317 13.93
97a 5.4630 124a 10.7331 5.01
98a 5.4786 117a 10.1327 1.87
98a 5.4786 118a 10.1670 20.5
98a 5.4786 119a 10.2981 3.73
98a 5.4786 121a 10.4126 1.03

167 singlet∆E (eV): 4.24Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.9756 103a 7.6190 87.16
87a 3.1103 102a 7.3958 1.43
88a 3.2356 103a 7.6190 1.98
90a 4.1608 108a 8.9632 1.32

168 singlet∆E (eV): 4.25Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 108a 8.9632 1.41
91a 4.2220 110a 9.1823 1.8
95a 4.8143 113a 9.5331 2.53
96a 4.9510 114a 9.6791 18.14
96a 4.9510 115a 9.8440 4.81
98a 5.4786 117a 10.1327 3.93
98a 5.4786 118a 10.1670 4.44
98a 5.4786 120a 10.3317 1.24
98a 5.4786 121a 10.4126 1.42
98a 5.4786 122a 10.5071 1.28

169 singlet∆E (eV): 4.25Osc. strength : 8.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 8.15
89a 4.0336 107a 8.8854 1.69
90a 4.1608 106a 8.8381 1.4
90a 4.1608 107a 8.8854 15.75
91a 4.2220 106a 8.8381 7.89
91a 4.2220 107a 8.8854 5.12
91a 4.2220 108a 8.9632 1.09
91a 4.2220 109a 9.1145 1.12
92a 4.3450 106a 8.8381 1.46
92a 4.3450 107a 8.8854 4.52

170 singlet∆E (eV): 4.26Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 107a 8.8854 3.27
90a 4.1608 106a 8.8381 18.96
90a 4.1608 108a 8.9632 11.61
91a 4.2220 106a 8.8381 10.83
91a 4.2220 107a 8.8854 33.71
91a 4.2220 108a 8.9632 1.42
91a 4.2220 109a 9.1145 1.43
92a 4.3450 106a 8.8381 1.85
92a 4.3450 107a 8.8854 1.39
92a 4.3450 109a 9.1145 1.24

171 singlet∆E (eV): 4.26Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 3.79
90a 4.1608 106a 8.8381 1.54
90a 4.1608 107a 8.8854 11.75
90a 4.1608 108a 8.9632 1.42
91a 4.2220 106a 8.8381 1.65
91a 4.2220 110a 9.1823 3.64
92a 4.3450 107a 8.8854 4.08
92a 4.3450 109a 9.1145 1.24
93a 4.3735 109a 9.1145 8.85
94a 4.4816 109a 9.1145 1.08

172 singlet∆E (eV): 4.28Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 3.04
90a 4.1608 107a 8.8854 10.07
90a 4.1608 108a 8.9632 1.9
91a 4.2220 106a 8.8381 1.17
91a 4.2220 110a 9.1823 7.32
92a 4.3450 108a 8.9632 1.06
92a 4.3450 109a 9.1145 11.12
92a 4.3450 110a 9.1823 1.94
92a 4.3450 111a 9.2886 2.03
92a 4.3450 112a 9.4309 2.01

173 singlet∆E (eV): 4.29Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 110a 9.1823 3.45
91a 4.2220 106a 8.8381 1.26
91a 4.2220 107a 8.8854 1.29
91a 4.2220 110a 9.1823 62.38
92a 4.3450 109a 9.1145 2.51
92a 4.3450 110a 9.1823 3.01
93a 4.3735 109a 9.1145 2.73
94a 4.4816 110a 9.1823 1.5
94a 4.4816 111a 9.2886 1.43
94a 4.4816 112a 9.4309 1.07

174 singlet∆E (eV): 4.29Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 110a 9.1823 2.67
95a 4.8143 114a 9.6791 35.08
95a 4.8143 116a 9.9561 2.73
96a 4.9510 114a 9.6791 4.89
96a 4.9510 115a 9.8440 31.79
98a 5.4786 119a 10.2981 2.1
98a 5.4786 120a 10.3317 2.12
98a 5.4786 121a 10.4126 1.17
98a 5.4786 122a 10.5071 1
100a 5.8948 125a 10.8317 6.02

175 singlet∆E (eV): 4.30Osc. strength : 8.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 107a 8.8854 2.09
90a 4.1608 108a 8.9632 1.01
93a 4.3735 109a 9.1145 1.38
93a 4.3735 111a 9.2886 1.02
94a 4.4816 111a 9.2886 3.82
95a 4.8143 114a 9.6791 1.3
95a 4.8143 115a 9.8440 2.57
96a 4.9510 115a 9.8440 5.75
97a 5.4630 118a 10.1670 3.85
98a 5.4786 119a 10.2981 2.76

176 singlet∆E (eV): 4.31Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 107a 8.8854 1.25
89a 4.0336 108a 8.9632 1.24
90a 4.1608 109a 9.1145 4.83
92a 4.3450 109a 9.1145 11.19
92a 4.3450 111a 9.2886 1.27
92a 4.3450 112a 9.4309 1.23
93a 4.3735 109a 9.1145 11.03
93a 4.3735 111a 9.2886 7.98
94a 4.4816 109a 9.1145 6.04
94a 4.4816 111a 9.2886 32.2

177 singlet∆E (eV): 4.32Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 110a 9.1823 1.32
97a 5.4630 116a 9.9561 1.17
97a 5.4630 117a 10.1327 2.03
97a 5.4630 118a 10.1670 54.12
97a 5.4630 119a 10.2981 10.79
98a 5.4786 118a 10.1670 2.4
98a 5.4786 119a 10.2981 2.04
98a 5.4786 120a 10.3317 1.51
99a 5.5028 119a 10.2981 2.9
99a 5.5028 121a 10.4126 2.03

178 singlet∆E (eV): 4.32Osc. strength : 3.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 114a 9.6791 14.86
95a 4.8143 115a 9.8440 9.85
96a 4.9510 114a 9.6791 1.05
96a 4.9510 115a 9.8440 7.8
96a 4.9510 116a 9.9561 3.18
97a 5.4630 118a 10.1670 7.8
97a 5.4630 119a 10.2981 2.27
98a 5.4786 119a 10.2981 3.08
99a 5.5028 118a 10.1670 5.12
99a 5.5028 119a 10.2981 21.79

179 singlet∆E (eV): 4.33Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 1.32
95a 4.8143 114a 9.6791 11.97
95a 4.8143 115a 9.8440 5.46
96a 4.9510 115a 9.8440 4.05
96a 4.9510 116a 9.9561 1.67
97a 5.4630 118a 10.1670 5.76
97a 5.4630 119a 10.2981 1.35
98a 5.4786 117a 10.1327 1.06
98a 5.4786 118a 10.1670 4.15
98a 5.4786 119a 10.2981 5.93

180 singlet∆E (eV): 4.34Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 8.71
89a 4.0336 108a 8.9632 5.54
90a 4.1608 107a 8.8854 6.8
90a 4.1608 108a 8.9632 1.21
90a 4.1608 109a 9.1145 1.01
91a 4.2220 110a 9.1823 1.46
95a 4.8143 114a 9.6791 1.31
96a 4.9510 115a 9.8440 4.58
98a 5.4786 119a 10.2981 23.84
98a 5.4786 120a 10.3317 4.59

181 singlet∆E (eV): 4.35Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 26.86
89a 4.0336 107a 8.8854 2.27
89a 4.0336 108a 8.9632 9.94
89a 4.0336 109a 9.1145 1.43
90a 4.1608 107a 8.8854 9.35
90a 4.1608 108a 8.9632 1.97
90a 4.1608 109a 9.1145 3.41
90a 4.1608 110a 9.1823 5.65
91a 4.2220 109a 9.1145 1.13
91a 4.2220 110a 9.1823 1.18

182 singlet∆E (eV): 4.35Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 3.5
89a 4.0336 107a 8.8854 1.31
89a 4.0336 110a 9.1823 1.48
90a 4.1608 109a 9.1145 3.77
90a 4.1608 110a 9.1823 63.88
91a 4.2220 110a 9.1823 1.18
93a 4.3735 110a 9.1823 2.16
93a 4.3735 111a 9.2886 1.52
94a 4.4816 111a 9.2886 7.14
94a 4.4816 112a 9.4309 1.29

183 singlet∆E (eV): 4.37Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 1.58
89a 4.0336 108a 8.9632 6.92
90a 4.1608 107a 8.8854 1.46
90a 4.1608 109a 9.1145 5.1
90a 4.1608 110a 9.1823 11.18
91a 4.2220 109a 9.1145 2.99
93a 4.3735 111a 9.2886 16.59
93a 4.3735 113a 9.5331 3.11
94a 4.4816 111a 9.2886 14.21
94a 4.4816 112a 9.4309 3.47

184 singlet∆E (eV): 4.38Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 1.32
89a 4.0336 107a 8.8854 3.75
90a 4.1608 109a 9.1145 2.52
90a 4.1608 110a 9.1823 5.28
91a 4.2220 109a 9.1145 1.28
93a 4.3735 111a 9.2886 1.19
94a 4.4816 111a 9.2886 3.43
94a 4.4816 112a 9.4309 1.96
95a 4.8143 114a 9.6791 6.87
95a 4.8143 115a 9.8440 21.95

185 singlet∆E (eV): 4.39Osc. strength : 5.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 2.94
89a 4.0336 107a 8.8854 27.53
89a 4.0336 108a 8.9632 39.15
89a 4.0336 111a 9.2886 1.16
90a 4.1608 106a 8.8381 6.04
90a 4.1608 107a 8.8854 5.38
93a 4.3735 111a 9.2886 2.35
93a 4.3735 113a 9.5331 1.08
95a 4.8143 114a 9.6791 1.18

186 singlet∆E (eV): 4.39Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 107a 8.8854 1.14
89a 4.0336 108a 8.9632 10.46
92a 4.3450 109a 9.1145 1.3
93a 4.3735 109a 9.1145 1.94
94a 4.4816 111a 9.2886 2.28
94a 4.4816 112a 9.4309 7.79
95a 4.8143 114a 9.6791 3.72
95a 4.8143 115a 9.8440 11.95
96a 4.9510 115a 9.8440 1.41
97a 5.4630 117a 10.1327 1.12

187 singlet∆E (eV): 4.40Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 11.11
89a 4.0336 107a 8.8854 13.34
90a 4.1608 107a 8.8854 2.63
90a 4.1608 109a 9.1145 10.96
91a 4.2220 109a 9.1145 8.73
93a 4.3735 111a 9.2886 32.51
93a 4.3735 113a 9.5331 1.8
94a 4.4816 113a 9.5331 1.32
95a 4.8143 115a 9.8440 2.8

188 singlet∆E (eV): 4.41Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 106a 8.8381 2.18
89a 4.0336 107a 8.8854 8.14
89a 4.0336 108a 8.9632 8.52
89a 4.0336 109a 9.1145 1.09
90a 4.1608 109a 9.1145 3.05
92a 4.3450 109a 9.1145 1.24
93a 4.3735 109a 9.1145 1.11
93a 4.3735 111a 9.2886 3.63
93a 4.3735 112a 9.4309 3.91
93a 4.3735 113a 9.5331 1.69

189 singlet∆E (eV): 4.42Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 107a 8.8854 11.25
89a 4.0336 108a 8.9632 6.92
89a 4.0336 109a 9.1145 1.65
89a 4.0336 110a 9.1823 2.14
90a 4.1608 106a 8.8381 1.68
90a 4.1608 109a 9.1145 4.47
91a 4.2220 109a 9.1145 8.51
94a 4.4816 112a 9.4309 2.17
94a 4.4816 113a 9.5331 1.29
97a 5.4630 117a 10.1327 3.13

190 singlet∆E (eV): 4.42Osc. strength : 6.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.3028 102a 7.3958 7.05
95a 4.8143 115a 9.8440 3.61
96a 4.9510 116a 9.9561 1.46
96a 4.9510 117a 10.1327 1.65
97a 5.4630 119a 10.2981 1.29
98a 5.4786 118a 10.1670 1.12
98a 5.4786 124a 10.7331 4.44
99a 5.5028 124a 10.7331 1.37
100a 5.8948 125a 10.8317 6.51
100a 5.8948 126a 10.9039 13.25

191 singlet∆E (eV): 4.43Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 107a 8.8854 1.96
89a 4.0336 109a 9.1145 1.13
89a 4.0336 110a 9.1823 18.05
90a 4.1608 109a 9.1145 2.17
90a 4.1608 110a 9.1823 1.3
91a 4.2220 109a 9.1145 12.02
92a 4.3450 109a 9.1145 4.62
92a 4.3450 111a 9.2886 2.54
92a 4.3450 112a 9.4309 1.22
93a 4.3735 109a 9.1145 1.38

192 singlet∆E (eV): 4.44Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.9889 102a 7.3958 1.74
85a 2.3028 102a 7.3958 80.87
89a 4.0336 110a 9.1823 2
90a 4.1608 109a 9.1145 2.36
94a 4.4816 112a 9.4309 1.01
100a 5.8948 126a 10.9039 1.1
100a 5.8948 127a 10.9689 1.96

193 singlet∆E (eV): 4.44Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.3028 102a 7.3958 4.97
89a 4.0336 107a 8.8854 2.66
89a 4.0336 110a 9.1823 56.23
90a 4.1608 109a 9.1145 1.52
90a 4.1608 110a 9.1823 2.16
91a 4.2220 109a 9.1145 4.13
91a 4.2220 110a 9.1823 4.24
92a 4.3450 109a 9.1145 1.42
94a 4.4816 112a 9.4309 4.17
98a 5.4786 120a 10.3317 1.2

194 singlet∆E (eV): 4.44Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.0336 110a 9.1823 4.5
90a 4.1608 109a 9.1145 3.86
91a 4.2220 109a 9.1145 9.64
91a 4.2220 112a 9.4309 1.63
93a 4.3735 112a 9.4309 4.05
98a 5.4786 120a 10.3317 7.13
99a 5.5028 118a 10.1670 1.22
99a 5.5028 120a 10.3317 1.14
99a 5.5028 121a 10.4126 30.78
99a 5.5028 122a 10.5071 1.3

195 singlet∆E (eV): 4.45Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.3028 102a 7.3958 1.02
89a 4.0336 109a 9.1145 2.41
90a 4.1608 106a 8.8381 1.04
90a 4.1608 109a 9.1145 25.59
91a 4.2220 109a 9.1145 12.44
91a 4.2220 111a 9.2886 3.7
91a 4.2220 112a 9.4309 5.29
93a 4.3735 109a 9.1145 1.82
93a 4.3735 111a 9.2886 1.06
93a 4.3735 112a 9.4309 2.99

196 singlet∆E (eV): 4.45Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.8143 115a 9.8440 5.7
96a 4.9510 115a 9.8440 1.95
97a 5.4630 120a 10.3317 2.38
98a 5.4786 120a 10.3317 2.33
98a 5.4786 121a 10.4126 18.01
98a 5.4786 124a 10.7331 2.75
99a 5.5028 120a 10.3317 13.63
99a 5.5028 121a 10.4126 4.81
99a 5.5028 122a 10.5071 4.32
99a 5.5028 126a 10.9039 1.44

197 singlet∆E (eV): 4.46Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 109a 9.1145 1.52
94a 4.4816 111a 9.2886 1.44
94a 4.4816 113a 9.5331 12.39
95a 4.8143 115a 9.8440 7.15
95a 4.8143 116a 9.9561 1.13
96a 4.9510 116a 9.9561 2.59
97a 5.4630 120a 10.3317 4.17
98a 5.4786 119a 10.2981 1.11
98a 5.4786 121a 10.4126 10.08
98a 5.4786 122a 10.5071 9.29

198 singlet∆E (eV): 4.48Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 4.2220 111a 9.2886 3.64
92a 4.3450 111a 9.2886 3.67
92a 4.3450 112a 9.4309 1.31
93a 4.3735 112a 9.4309 2.26
94a 4.4816 111a 9.2886 2.78
94a 4.4816 113a 9.5331 52.13
95a 4.8143 116a 9.9561 1.74
96a 4.9510 116a 9.9561 2.85
98a 5.4786 121a 10.4126 2.9
98a 5.4786 122a 10.5071 4.02

199 singlet∆E (eV): 4.49Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 109a 9.1145 4.05
91a 4.2220 109a 9.1145 15.88
91a 4.2220 111a 9.2886 4.31
91a 4.2220 112a 9.4309 1.27
92a 4.3450 111a 9.2886 1.44
93a 4.3735 111a 9.2886 3.09
93a 4.3735 112a 9.4309 16.76
93a 4.3735 113a 9.5331 12.36
94a 4.4816 111a 9.2886 1.47
94a 4.4816 112a 9.4309 8.18

200 singlet∆E (eV): 4.51Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.1608 109a 9.1145 1.48
91a 4.2220 109a 9.1145 5.58
91a 4.2220 111a 9.2886 1.7
92a 4.3450 111a 9.2886 3.23
95a 4.8143 115a 9.8440 2.37
95a 4.8143 116a 9.9561 2.37
96a 4.9510 116a 9.9561 48.1
96a 4.9510 117a 10.1327 3.73
98a 5.4786 119a 10.2981 1.98
98a 5.4786 122a 10.5071 2.49

Final results

Total Energy -1926.60083159 Eh
Final Single Point Energy -1926.64828336
Nuclear Repulsion 2539.55821453 Eh

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