GENERAL INFO

Title: /Principal_dataset/3i 3i-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328710
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O2S3
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 C21 1.784535
S2 C19 1.784500
H3 C11 1.082388
N4 H26 1.008273
N4 H27 1.028159
N4 C22 1.392937
N5 C16 1.378213
N5 H29 1.007491
N5 H28 1.034968
O6 C25 1.267813
O7 C15 1.271167
C8 H30 1.098658
C8 C14 1.522035
C8 C24 1.523702
C8 C12 1.504788
C9 C11 1.369706
C9 H31 1.087322
C9 C10 1.415111
C10 H32 1.081648
C10 C12 1.369340
C11 S13 1.716096
C12 S13 1.722951
C14 C15 1.438079
C14 C16 1.391419
C15 N17 1.367151
C16 N18 1.344615
N17 C19 1.331399
N18 C19 1.344991
N20 C22 1.342402
N20 C21 1.345550
C21 N23 1.328804
C22 C24 1.390933
N23 C25 1.370621
C24 C25 1.436276

Total SCF energy

Value Units
Total Energy -2172.14724476 Eh
Nuclear Repulsion 2439.58216042 Eh
Electronic Energy -4611.72940518 Eh
One Electron Energy -7923.32437097 Eh
Two Electron Energy 3311.59496579 Eh
Potential Energy -4337.21255538 Eh
Kinetic Energy 2165.06531062 Eh
Virial Ratio 2.00327100

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.87002 -4.69513 1.17488
y 0.16727 -0.40146 -0.23419
z 8.10899 -4.88050 3.22848
μ [Debye] 8.75290

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 -79.826072 0.00 0 0.0000
1 singlet -79.815358 .29 2351 4252.652 6.65E-05 -8.67E-02 2.56E-02 3.37E-02 9.65E-02
2 singlet -79.812676 .36 2940 3401.399 6.93E-03 -3.66E-01 -2.59E-01 -7.58E-01 8.81E-01
3 singlet -79.812253 .38 3033 3297.211 1.22E-01 -1.68 -8.53E-01 -3.12 3.64
4 singlet -79.807836 .50 4002 2498.591 3.09E-01 -1.22 -1.16 -4.75 5.04
5 singlet -79.805712 .55 4468 2237.963 1.38E-01 2.15 -1.01 -2.12 3.19
6 singlet -79.792491 .91 7370 1356.849 4.59E-03 -3.32E-01 1.81E-02 -3.07E-01 4.52E-01
7 singlet -79.791675 .94 7549 1324.641 5.06E-04 8.93E-02 2.20E-02 1.16E-01 1.48E-01
8 singlet -79.791395 .94 7611 1313.937 1.46E-04 6.25E-02 -4.79E-02 -1.06E-02 7.94E-02
9 singlet -79.791135 .95 7668 1304.170 1.16E-03 1.35E-01 4.71E-02 1.71E-01 2.23E-01
10 singlet -79.790696 .96 7764 1287.977 2.43E-03 2.27E-01 -2.13E-01 -7.73E-02 3.21E-01
11 singlet -79.779171 1.28 10293 971.498 1.83E-03 -1.62E-01 9.75E-02 1.50E-01 2.42E-01
12 singlet -79.775697 1.37 11056 904.505 9.88E-04 1.41E-01 -9.26E-02 3.03E-02 1.71E-01
13 singlet -79.774510 1.40 11317 883.668 6.61E-03 -4.18E-01 1.55E-02 1.29E-01 4.38E-01
14 singlet -79.773273 1.44 11588 862.964 1.31E-03 -5.83E-03 -4.17E-02 -1.88E-01 1.93E-01
15 singlet -79.770006 1.53 12305 812.687 4.90E-03 -3.21E-01 -9.66E-03 1.67E-01 3.62E-01
16 singlet -79.769344 1.54 12450 803.203 1.11E-03 -7.17E-02 -8.09E-02 -1.33E-01 1.71E-01
17 singlet -79.766324 1.63 13113 762.605 2.47E-03 -2.41E-01 -3.83E-02 4.81E-02 2.49E-01
18 singlet -79.764094 1.69 13602 735.167 3.37E-04 5.95E-03 -8.00E-03 -8.98E-02 9.04E-02
19 singlet -79.756794 1.89 15205 657.694 3.40E-04 8.24E-02 2.37E-02 -3.70E-03 8.59E-02
20 singlet -79.755562 1.92 15475 646.202 1.01E-03 -6.82E-02 1.29E-01 1.66E-02 1.47E-01
21 singlet -79.754358 1.95 15739 635.359 1.38E-03 7.03E-02 5.81E-02 1.43E-01 1.69E-01
22 singlet -79.751239 2.04 16424 608.876 1.30E-04 -2.09E-02 4.10E-03 -4.63E-02 5.10E-02
23 singlet -79.749380 2.09 16832 594.120 1.38E-02 7.42E-02 -1.42E-01 4.95E-01 5.20E-01
24 singlet -79.748143 2.12 17103 584.686 1.36E-02 -1.14E-01 -4.96E-01 -6.43E-02 5.13E-01
25 singlet -79.747810 2.13 17176 582.201 1.19E-04 8.99E-04 2.59E-02 4.01E-02 4.78E-02
26 singlet -79.745668 2.19 17646 566.691 1.56E-02 2.66E-01 -9.41E-02 4.59E-01 5.39E-01
27 singlet -79.745066 2.20 17779 562.474 1.99E-05 -1.51E-02 -1.11E-03 -1.17E-02 1.92E-02
28 singlet -79.744620 2.22 17877 559.394 3.01E-02 -1.18E-01 -7.32E-01 6.64E-02 7.44E-01
29 singlet -79.743462 2.25 18131 551.554 5.58E-03 -5.12E-02 -2.80E-01 -1.42E-01 3.18E-01
30 singlet -79.742656 2.27 18308 546.224 3.48E-03 1.32E-01 2.07E-01 -4.74E-02 2.50E-01
31 singlet -79.741916 2.29 18470 541.425 2.06E-02 6.23E-03 1.94E-01 5.74E-01 6.05E-01
32 singlet -79.741511 2.30 18559 538.831 1.20E-02 1.34E-01 4.28E-01 1.14E-01 4.63E-01
33 singlet -79.741451 2.30 18572 538.451 5.81E-04 4.89E-03 9.35E-02 3.91E-02 1.01E-01
34 singlet -79.740458 2.33 18790 532.204 6.36E-04 7.65E-02 6.81E-02 2.52E-02 1.05E-01
35 singlet -79.739927 2.34 18906 528.925 2.08E-02 4.46E-01 8.90E-02 3.94E-01 6.02E-01
36 singlet -79.737234 2.42 19498 512.889 4.32E-03 -1.09E-01 -2.33E-01 8.01E-02 2.70E-01
37 singlet -79.735064 2.48 19974 500.659 1.45E-03 -4.86E-02 -8.14E-02 1.22E-01 1.55E-01
38 singlet -79.733091 2.53 20407 490.038 2.33E-02 6.98E-02 -5.94E-01 1.36E-01 6.14E-01
39 singlet -79.731782 2.57 20694 483.230 1.23E-03 -3.34E-03 1.39E-01 -6.61E-03 1.40E-01
40 singlet -79.729985 2.61 21089 474.195 4.22E-03 2.03E-01 6.75E-02 1.41E-01 2.56E-01
41 singlet -79.729536 2.63 21187 471.991 4.68E-04 3.96E-02 -7.30E-02 1.92E-02 8.53E-02
42 singlet -79.729366 2.63 21224 471.161 3.26E-04 2.40E-02 -6.64E-02 8.09E-03 7.11E-02
43 singlet -79.727218 2.69 21696 460.924 1.16E-02 -5.73E-02 4.03E-01 -1.02E-01 4.20E-01
44 singlet -79.726353 2.71 21886 456.922 8.69E-03 1.78E-01 -2.96E-01 -1.04E-01 3.61E-01
45 singlet -79.725001 2.75 22182 450.811 1.13E-04 -3.21E-02 2.54E-02 -3.15E-03 4.11E-02
46 singlet -79.724758 2.76 22236 449.732 9.65E-04 -5.68E-02 1.05E-01 5.72E-03 1.19E-01
47 singlet -79.724038 2.78 22394 446.555 7.46E-03 3.09E-01 -9.59E-02 -6.88E-02 3.31E-01
48 singlet -79.723127 2.80 22594 442.606 1.93E-03 -1.33E-01 7.16E-02 -7.27E-02 1.68E-01
49 singlet -79.721988 2.83 22844 437.760 2.21E-03 -7.81E-02 -3.18E-02 -1.57E-01 1.78E-01
50 singlet -79.720821 2.86 23100 432.909 5.38E-03 -1.14E-01 1.30E-02 -2.51E-01 2.77E-01
51 singlet -79.719761 2.89 23333 428.590 1.06E-04 4.49E-03 2.47E-02 2.95E-02 3.88E-02
52 singlet -79.719363 2.90 23420 426.992 3.22E-05 -1.54E-02 -1.42E-02 3.55E-03 2.12E-02
53 singlet -79.717861 2.94 23750 421.064 3.37E-03 1.03E-01 -1.79E-01 -6.28E-02 2.16E-01
54 singlet -79.717211 2.96 23892 418.551 3.43E-04 -2.97E-02 6.12E-02 -9.70E-03 6.87E-02
55 singlet -79.717158 2.96 23904 418.348 3.44E-04 -2.07E-02 1.65E-02 6.35E-02 6.88E-02
56 singlet -79.716886 2.97 23963 417.306 5.65E-05 -8.61E-03 -1.94E-02 -1.80E-02 2.79E-02
57 singlet -79.714748 3.03 24433 409.290 1.20E-04 -2.65E-02 1.72E-02 -2.50E-02 4.02E-02
58 singlet -79.714643 3.03 24456 408.906 1.30E-04 8.89E-03 6.62E-03 -4.03E-02 4.18E-02
59 singlet -79.714580 3.03 24470 408.675 2.44E-04 2.76E-02 -2.17E-02 4.53E-02 5.73E-02
60 singlet -79.713499 3.06 24707 404.751 2.92E-02 -8.58E-02 -4.63E-01 4.09E-01 6.24E-01
61 singlet -79.712404 3.09 24947 400.851 1.93E-03 1.23E-01 -8.44E-02 5.60E-02 1.59E-01
62 singlet -79.711902 3.11 25057 399.088 2.54E-02 -4.27E-02 -1.24E-01 -5.62E-01 5.77E-01
63 singlet -79.711170 3.13 25218 396.548 4.50E-03 -1.79E-01 -6.85E-02 -1.47E-01 2.42E-01
64 singlet -79.709912 3.16 25494 392.254 1.80E-02 1.36E-01 4.32E-01 -1.67E-01 4.83E-01
65 singlet -79.709514 3.17 25581 390.913 4.01E-04 -4.96E-02 3.76E-02 3.57E-02 7.18E-02
66 singlet -79.708676 3.19 25765 388.123 2.55E-03 2.01E-03 3.37E-02 1.77E-01 1.80E-01
67 singlet -79.707842 3.22 25948 385.383 3.20E-04 4.02E-03 -1.01E-02 -6.28E-02 6.37E-02
68 singlet -79.706996 3.24 26134 382.648 7.10E-03 3.52E-02 2.17E-01 2.02E-01 2.99E-01
69 singlet -79.706643 3.25 26211 381.516 3.86E-03 8.51E-02 3.71E-02 -1.99E-01 2.20E-01
70 singlet -79.706297 3.26 26287 380.415 9.41E-03 6.45E-02 9.50E-02 3.23E-01 3.43E-01
71 singlet -79.706141 3.26 26322 379.917 5.11E-04 6.76E-02 -2.89E-02 3.11E-02 7.99E-02
72 singlet -79.705135 3.29 26542 376.758 8.25E-04 6.42E-03 9.55E-02 3.25E-02 1.01E-01
73 singlet -79.705052 3.29 26561 376.500 1.62E-03 -1.69E-02 -4.98E-02 -1.31E-01 1.41E-01
74 singlet -79.704959 3.30 26581 376.210 9.54E-03 -1.79E-01 -2.45E-01 -1.59E-01 3.43E-01
75 singlet -79.704702 3.30 26638 375.413 2.06E-04 4.83E-02 -3.89E-04 -1.43E-02 5.04E-02
76 singlet -79.704558 3.31 26669 374.969 2.01E-03 -1.18E-01 8.34E-02 -6.24E-02 1.57E-01
77 singlet -79.703590 3.33 26882 372.004 1.64E-03 1.09E-01 5.35E-02 7.33E-02 1.42E-01
78 singlet -79.701907 3.38 27251 366.963 4.48E-03 -9.30E-02 -2.04E-01 5.96E-02 2.32E-01
79 singlet -79.701413 3.39 27359 365.508 1.12E-02 -1.57E-01 -3.26E-01 6.50E-02 3.68E-01
80 singlet -79.701395 3.39 27363 365.456 1.72E-03 3.12E-02 1.21E-01 -7.14E-02 1.44E-01
81 singlet -79.701178 3.40 27411 364.822 2.82E-02 -4.53E-02 -3.11E-01 4.90E-01 5.82E-01
82 singlet -79.700393 3.42 27583 362.544 4.29E-03 9.54E-02 1.60E-01 -1.27E-01 2.26E-01
83 singlet -79.700278 3.42 27608 362.213 3.04E-03 -1.76E-01 -7.02E-02 -1.13E-02 1.90E-01
84 singlet -79.700173 3.43 27631 361.910 3.37E-03 -6.34E-02 -1.22E-01 -1.45E-01 2.00E-01
85 singlet -79.699898 3.43 27692 361.119 4.08E-03 -2.04E-01 -5.27E-02 6.16E-02 2.20E-01
86 singlet -79.698658 3.47 27964 357.607 4.61E-04 -1.52E-02 7.20E-02 2.82E-03 7.37E-02
87 singlet -79.698537 3.47 27991 357.266 2.72E-03 1.67E-01 -1.57E-02 -6.07E-02 1.79E-01
88 singlet -79.697500 3.50 28218 354.384 1.16E-03 5.44E-02 9.33E-02 4.31E-02 1.16E-01
89 singlet -79.696939 3.51 28341 352.846 1.52E-03 1.03E-01 -4.08E-03 -8.35E-02 1.32E-01
90 singlet -79.696843 3.52 28362 352.585 1.61E-03 -8.88E-02 8.34E-02 -6.27E-02 1.37E-01
91 singlet -79.696538 3.52 28429 351.754 5.14E-03 -1.93E-01 2.30E-02 -1.46E-01 2.44E-01
92 singlet -79.695472 3.55 28663 348.883 9.52E-03 2.94E-01 1.49E-01 1.63E-02 3.30E-01
93 singlet -79.695318 3.56 28697 348.472 4.01E-03 1.68E-01 1.17E-01 6.16E-02 2.14E-01
94 singlet -79.694873 3.57 28795 347.290 2.96E-03 -1.08E-01 1.25E-01 -8.00E-02 1.84E-01
95 singlet -79.694502 3.58 28876 346.310 2.85E-03 6.55E-02 -1.38E-01 -9.47E-02 1.80E-01
96 singlet -79.693719 3.60 29048 344.262 9.12E-04 2.19E-02 -6.78E-02 -7.25E-02 1.01E-01
97 singlet -79.693388 3.61 29121 343.402 9.68E-04 4.08E-02 4.08E-02 8.72E-02 1.04E-01
98 singlet -79.692865 3.62 29235 342.055 9.02E-04 -5.55E-02 8.31E-03 8.36E-02 1.00E-01
99 singlet -79.692464 3.64 29323 341.028 3.97E-03 -2.43E-02 1.95E-01 7.58E-02 2.11E-01
100 singlet -79.692208 3.64 29380 340.376 6.64E-03 -1.00E-01 1.11E-01 2.27E-01 2.72E-01
101 singlet -79.691421 3.66 29552 338.386 1.76E-03 3.90E-02 1.33E-01 1.44E-02 1.40E-01
102 singlet -79.691075 3.67 29628 337.518 8.00E-04 8.87E-02 -2.70E-02 1.68E-02 9.43E-02
103 singlet -79.690715 3.68 29707 336.620 2.30E-03 -3.15E-02 1.37E-02 1.56E-01 1.59E-01
104 singlet -79.690517 3.69 29751 336.128 8.09E-04 -7.27E-02 -3.82E-02 -4.68E-02 9.46E-02
105 singlet -79.690413 3.69 29774 335.871 1.13E-03 7.92E-02 6.01E-02 5.18E-02 1.12E-01
106 singlet -79.690229 3.70 29814 335.416 5.94E-04 -2.97E-02 6.05E-02 -4.48E-02 8.09E-02
107 singlet -79.690028 3.70 29858 334.920 6.80E-03 2.69E-01 2.29E-02 -4.16E-02 2.73E-01
108 singlet -79.689803 3.71 29907 334.368 4.40E-03 2.01E-01 3.04E-02 -8.28E-02 2.20E-01
109 singlet -79.689301 3.72 30018 333.142 1.82E-02 -4.43E-01 -1.48E-02 -6.17E-02 4.47E-01
110 singlet -79.688770 3.74 30134 331.853 3.21E-03 5.55E-02 -3.47E-02 1.75E-01 1.87E-01
111 singlet -79.688333 3.75 30230 330.800 4.89E-03 -1.57E-01 -1.31E-01 -1.05E-01 2.30E-01
112 singlet -79.687575 3.77 30396 328.990 2.72E-03 -1.31E-01 -7.14E-02 -8.44E-02 1.71E-01
113 singlet -79.687388 3.77 30438 328.545 9.49E-04 3.12E-02 9.41E-03 -9.59E-02 1.01E-01
114 singlet -79.687073 3.78 30507 327.801 1.46E-02 -3.79E-01 1.14E-01 -3.26E-02 3.98E-01
115 singlet -79.686756 3.79 30576 327.055 7.54E-02 8.52E-01 -2.35E-01 -1.73E-01 9.01E-01
116 singlet -79.686280 3.80 30681 325.940 3.24E-03 1.50E-01 -1.71E-02 -1.08E-01 1.86E-01
117 singlet -79.686059 3.81 30729 325.428 1.78E-03 -4.55E-02 -9.53E-02 8.89E-02 1.38E-01
118 singlet -79.685995 3.81 30743 325.278 1.00E-02 2.31E-01 -2.30E-01 -3.46E-02 3.28E-01
119 singlet -79.685630 3.82 30823 324.434 4.05E-03 -1.98E-01 -1.80E-02 -5.91E-02 2.08E-01
120 singlet -79.685204 3.83 30917 323.452 6.05E-03 -2.28E-01 1.10E-01 2.00E-02 2.53E-01
121 singlet -79.684419 3.85 31089 321.660 1.81E-02 4.21E-01 -9.23E-02 7.87E-02 4.38E-01
122 singlet -79.684081 3.86 31163 320.893 2.89E-03 -1.53E-01 -1.71E-03 8.44E-02 1.74E-01
123 singlet -79.683423 3.88 31308 319.414 3.16E-03 -3.85E-02 1.61E-01 7.54E-02 1.82E-01
124 singlet -79.683091 3.89 31381 318.672 7.59E-03 -2.45E-01 5.04E-02 -1.30E-01 2.82E-01
125 singlet -79.682744 3.90 31457 317.900 1.29E-02 1.96E-01 -1.99E-01 2.38E-01 3.67E-01
126 singlet -79.682356 3.91 31542 317.041 4.97E-03 -1.29E-01 -1.86E-01 -1.81E-02 2.27E-01
127 singlet -79.682109 3.92 31596 316.498 2.12E-02 3.48E-01 -8.47E-02 -3.04E-01 4.70E-01
128 singlet -79.681915 3.92 31639 316.072 1.86E-02 -4.12E-01 4.67E-02 1.49E-01 4.40E-01
129 singlet -79.681088 3.95 31820 314.269 2.11E-02 -4.44E-01 1.43E-02 -1.43E-01 4.67E-01
130 singlet -79.680715 3.96 31902 313.463 5.75E-03 3.82E-02 -1.63E-01 1.76E-01 2.43E-01
131 singlet -79.680330 3.97 31987 312.634 8.63E-03 1.70E-01 -1.55E-01 -1.88E-01 2.98E-01
132 singlet -79.680082 3.97 32041 312.105 5.63E-03 -2.40E-01 1.21E-02 -1.18E-02 2.40E-01
133 singlet -79.679886 3.98 32084 311.684 2.80E-02 -4.50E-01 1.62E-01 -2.41E-01 5.36E-01
134 singlet -79.679508 3.99 32167 310.882 3.28E-02 -5.64E-01 1.08E-01 7.34E-02 5.79E-01
135 singlet -79.679316 3.99 32209 310.474 1.63E-02 4.51E-02 -1.71E-01 -3.68E-01 4.09E-01
136 singlet -79.679282 3.99 32216 310.403 8.20E-03 1.35E-01 -1.45E-01 2.10E-01 2.89E-01
137 singlet -79.678723 4.01 32339 309.226 4.92E-03 2.13E-01 7.42E-03 6.88E-02 2.23E-01
138 singlet -79.678393 4.02 32412 308.535 7.10E-03 -2.58E-01 7.39E-02 1.16E-02 2.68E-01
139 singlet -79.678240 4.02 32445 308.215 5.54E-04 6.60E-02 2.61E-02 -2.39E-02 7.49E-02
140 singlet -79.677849 4.03 32531 307.401 1.58E-02 -1.38E-01 1.39E-01 3.49E-01 4.00E-01
141 singlet -79.677387 4.05 32632 306.447 4.99E-03 4.80E-02 -3.81E-02 -2.15E-01 2.24E-01
142 singlet -79.677189 4.05 32676 306.038 3.15E-04 1.36E-02 1.49E-02 5.26E-02 5.63E-02
143 singlet -79.676735 4.06 32775 305.109 2.42E-03 8.97E-02 -2.27E-02 1.25E-01 1.56E-01
144 singlet -79.676317 4.07 32867 304.256 4.80E-03 -1.64E-01 1.33E-01 5.57E-02 2.19E-01
145 singlet -79.676079 4.08 32919 303.775 5.51E-03 9.46E-02 -1.83E-01 -1.11E-01 2.34E-01
146 singlet -79.675856 4.09 32969 303.322 4.70E-03 1.36E-01 -1.42E-01 -8.82E-02 2.16E-01
147 singlet -79.675758 4.09 32990 303.125 3.16E-02 -1.25E-01 1.51E-01 5.26E-01 5.61E-01
148 singlet -79.675016 4.11 33153 301.637 2.73E-02 -4.30E-01 1.04E-01 2.74E-01 5.21E-01
149 singlet -79.674975 4.11 33162 301.554 1.70E-04 2.30E-02 -1.41E-02 3.10E-02 4.12E-02
150 singlet -79.674757 4.12 33210 301.121 3.68E-03 -1.13E-01 9.79E-02 1.18E-01 1.91E-01
151 singlet -79.674295 4.13 33311 300.203 3.54E-03 -6.12E-02 1.61E-01 -7.19E-02 1.87E-01
152 singlet -79.673458 4.15 33495 298.557 1.23E-02 -2.93E-01 1.87E-01 -1.53E-02 3.48E-01
153 singlet -79.673054 4.16 33583 297.769 3.01E-03 7.42E-02 -7.56E-02 1.35E-01 1.71E-01
154 singlet -79.672868 4.17 33624 297.407 5.24E-02 6.90E-01 -1.83E-03 1.91E-01 7.16E-01
155 singlet -79.672346 4.18 33739 296.398 2.74E-02 4.39E-01 -9.82E-02 -2.55E-01 5.17E-01
156 singlet -79.672292 4.18 33751 296.293 5.13E-03 1.93E-01 1.05E-02 1.11E-01 2.23E-01
157 singlet -79.671510 4.21 33922 294.795 5.38E-02 1.94E-01 -8.87E-02 -6.90E-01 7.22E-01
158 singlet -79.671249 4.21 33980 294.297 5.88E-03 -2.09E-01 -8.29E-02 7.96E-02 2.38E-01
159 singlet -79.671031 4.22 34027 293.883 7.26E-03 1.89E-01 9.18E-02 1.61E-01 2.65E-01
160 singlet -79.670979 4.22 34039 293.785 3.92E-03 -3.55E-03 -1.86E-01 5.54E-02 1.94E-01
161 singlet -79.670634 4.23 34115 293.132 4.99E-03 -5.19E-04 -1.12E-01 -1.88E-01 2.19E-01
162 singlet -79.670481 4.23 34148 292.845 1.34E-03 9.26E-02 2.94E-02 5.89E-02 1.13E-01
163 singlet -79.670292 4.24 34190 292.489 1.31E-03 7.48E-02 -8.13E-02 2.06E-02 1.12E-01
164 singlet -79.669931 4.25 34269 291.813 8.71E-02 -8.55E-01 2.99E-01 1.24E-01 9.15E-01
165 singlet -79.669839 4.25 34289 291.641 8.62E-03 2.40E-01 -1.57E-01 1.43E-02 2.87E-01
166 singlet -79.669267 4.27 34415 290.577 3.47E-02 5.01E-01 -1.38E-01 -2.50E-01 5.76E-01
167 singlet -79.668694 4.28 34540 289.520 7.27E-03 9.22E-02 -1.25E-01 -2.12E-01 2.63E-01
168 singlet -79.667695 4.31 34760 287.694 1.63E-02 -3.52E-01 1.74E-01 2.17E-02 3.93E-01
169 singlet -79.667587 4.31 34783 287.498 9.95E-03 2.20E-01 2.07E-01 -5.27E-02 3.06E-01
170 singlet -79.667392 4.32 34826 287.144 8.71E-02 7.00E-01 -2.73E-01 -5.08E-01 9.07E-01
171 singlet -79.667196 4.32 34869 286.789 3.22E-02 -4.84E-01 5.47E-02 -2.58E-01 5.52E-01
172 singlet -79.666710 4.34 34976 285.915 4.94E-02 -5.80E-01 3.58E-01 -1.79E-02 6.82E-01
173 singlet -79.666670 4.34 34985 285.843 5.21E-03 -1.79E-01 4.61E-03 1.30E-01 2.21E-01
174 singlet -79.666472 4.34 35028 285.488 5.91E-03 2.29E-01 -3.30E-02 4.28E-02 2.35E-01
175 singlet -79.666101 4.35 35109 284.827 4.37E-02 -3.45E-01 4.01E-01 3.60E-01 6.40E-01
176 singlet -79.665617 4.37 35216 283.967 1.07E-02 2.42E-01 9.12E-02 1.81E-01 3.16E-01
177 singlet -79.665410 4.37 35261 283.602 4.90E-02 6.52E-01 2.54E-02 -1.78E-01 6.76E-01
178 singlet -79.665321 4.37 35281 283.445 4.37E-03 1.34E-01 -1.77E-03 -1.51E-01 2.02E-01
179 singlet -79.664966 4.38 35358 282.821 3.88E-03 9.51E-02 5.03E-02 -1.56E-01 1.90E-01
180 singlet -79.664493 4.40 35462 281.993 1.58E-02 9.85E-02 -1.71E-01 -3.29E-01 3.83E-01
181 singlet -79.663904 4.41 35592 280.968 7.37E-03 -1.35E-01 -2.96E-02 2.20E-01 2.61E-01
182 singlet -79.663707 4.42 35635 280.627 1.47E-02 -1.54E-01 3.64E-02 3.33E-01 3.69E-01
183 singlet -79.663370 4.43 35709 280.046 5.26E-03 2.16E-01 -3.88E-02 -1.30E-02 2.20E-01
184 singlet -79.663116 4.43 35765 279.609 1.62E-02 3.17E-01 -1.98E-01 -9.81E-02 3.87E-01
185 singlet -79.662455 4.45 35910 278.479 1.35E-02 2.92E-01 1.41E-01 -1.36E-01 3.52E-01
186 singlet -79.662173 4.46 35972 278.000 4.38E-03 -5.91E-02 -1.33E-01 1.36E-01 2.00E-01
187 singlet -79.661996 4.46 36010 277.700 2.85E-03 -8.62E-02 -1.47E-02 1.35E-01 1.61E-01
188 singlet -79.661518 4.48 36115 276.894 7.37E-03 -1.97E-01 -1.62E-01 -4.45E-02 2.59E-01
189 singlet -79.661367 4.48 36148 276.641 4.55E-03 -1.89E-01 -3.63E-02 -6.66E-02 2.03E-01
190 singlet -79.660906 4.49 36250 275.867 2.16E-04 -3.74E-02 -1.59E-02 1.73E-02 4.42E-02
191 singlet -79.660741 4.50 36286 275.592 3.40E-03 1.73E-01 -3.09E-04 -3.00E-02 1.75E-01
192 singlet -79.660292 4.51 36384 274.846 2.21E-03 1.81E-02 7.99E-02 1.15E-01 1.41E-01
193 singlet -79.659891 4.52 36472 274.182 2.10E-02 3.23E-01 -1.82E-01 -2.27E-01 4.35E-01
194 singlet -79.659556 4.53 36546 273.632 1.56E-03 8.30E-02 5.60E-02 -6.37E-02 1.18E-01
195 singlet -79.659389 4.54 36582 273.358 9.18E-03 2.43E-03 -2.86E-01 -2.61E-02 2.87E-01
196 singlet -79.659007 4.55 36666 272.732 8.01E-03 2.17E-01 1.18E-01 1.02E-01 2.68E-01
197 singlet -79.658244 4.57 36834 271.492 4.29E-03 -1.85E-01 -4.33E-02 4.38E-02 1.95E-01
198 singlet -79.658095 4.57 36866 271.252 2.01E-02 -3.06E-01 2.90E-01 -3.96E-02 4.23E-01
199 singlet -79.657897 4.58 36910 270.932 2.64E-03 -1.00E-01 1.04E-01 4.98E-02 1.53E-01
200 singlet -79.657805 4.58 36930 270.783 1.12E-02 -9.82E-02 1.96E-01 2.29E-01 3.17E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.29Osc. strength : 6.65E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 98a 6.4867 1.36
95a 5.7590 98a 6.4867 7.23
96a 5.7832 98a 6.4867 90.97

2 singlet∆E (eV): 0.36Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 98a 6.4867 86
95a 5.7590 98a 6.4867 8.6
97a 6.0609 98a 6.4867 2.56
97a 6.0609 99a 7.0482 2.24

3 singlet∆E (eV): 0.38Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 98a 6.4867 2.54
95a 5.7590 98a 6.4867 4.58
97a 6.0609 98a 6.4867 37.21
97a 6.0609 99a 7.0482 54.49

4 singlet∆E (eV): 0.50Osc. strength : 3.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 98a 6.4867 1.84
95a 5.7590 98a 6.4867 9.8
96a 5.7832 98a 6.4867 1.1
97a 6.0609 98a 6.4867 54.73
97a 6.0609 99a 7.0482 30.59

5 singlet∆E (eV): 0.55Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 98a 6.4867 7.57
95a 5.7590 98a 6.4867 68.33
96a 5.7832 98a 6.4867 7.12
97a 6.0609 98a 6.4867 3.33
97a 6.0609 99a 7.0482 12.08

6 singlet∆E (eV): 0.91Osc. strength : 4.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 98a 6.4867 17.47
94a 5.7462 99a 7.0482 9.36
95a 5.7590 99a 7.0482 55.46
96a 5.7832 99a 7.0482 16.72

7 singlet∆E (eV): 0.94Osc. strength : 5.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 99a 7.0482 65.03
95a 5.7590 99a 7.0482 22.29
96a 5.7832 99a 7.0482 11.52

8 singlet∆E (eV): 0.94Osc. strength : 1.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 98a 6.4867 11.93
93a 5.2213 98a 6.4867 52.07
94a 5.7462 99a 7.0482 2.99
95a 5.7590 99a 7.0482 4.75
96a 5.7832 99a 7.0482 26.74

9 singlet∆E (eV): 0.95Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 98a 6.4867 6.64
93a 5.2213 98a 6.4867 11.76
94a 5.7462 99a 7.0482 21.5
95a 5.7590 99a 7.0482 14.84
96a 5.7832 99a 7.0482 44.57

10 singlet∆E (eV): 0.96Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 98a 6.4867 79.75
93a 5.2213 98a 6.4867 15.81
95a 5.7590 99a 7.0482 1.94

11 singlet∆E (eV): 1.28Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.6692 98a 6.4867 2.59
91a 4.7680 98a 6.4867 95.2

12 singlet∆E (eV): 1.37Osc. strength : 9.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 98a 6.4867 1.37
90a 4.6692 98a 6.4867 91.69
91a 4.7680 98a 6.4867 2.55
93a 5.2213 99a 7.0482 1.21

13 singlet∆E (eV): 1.40Osc. strength : 6.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 98a 6.4867 1.25
89a 4.6361 98a 6.4867 96.78

14 singlet∆E (eV): 1.44Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.6692 98a 6.4867 1.48
92a 5.1157 99a 7.0482 6.73
93a 5.2213 99a 7.0482 90.81

15 singlet∆E (eV): 1.53Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 98a 6.4867 18.47
88a 4.5103 98a 6.4867 75.26
89a 4.6361 98a 6.4867 1.73
90a 4.6692 98a 6.4867 1.81
92a 5.1157 99a 7.0482 1.28

16 singlet∆E (eV): 1.54Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 99a 7.0482 90.22
93a 5.2213 99a 7.0482 7.17

17 singlet∆E (eV): 1.63Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 98a 6.4867 3.55
87a 4.4478 98a 6.4867 76.9
88a 4.5103 98a 6.4867 18.27

18 singlet∆E (eV): 1.69Osc. strength : 3.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 98a 6.4867 94.99
87a 4.4478 98a 6.4867 2.56
88a 4.5103 98a 6.4867 1.03

19 singlet∆E (eV): 1.89Osc. strength : 3.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 99a 7.0482 2.96
90a 4.6692 99a 7.0482 1.63
91a 4.7680 99a 7.0482 94.11

20 singlet∆E (eV): 1.92Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.7590 100a 8.5097 4.47
97a 6.0609 100a 8.5097 92.09

21 singlet∆E (eV): 1.95Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 99a 7.0482 1.36
90a 4.6692 99a 7.0482 94.08
91a 4.7680 99a 7.0482 2.53

22 singlet∆E (eV): 2.04Osc. strength : 1.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 99a 7.0482 94.56
90a 4.6692 99a 7.0482 2.11
91a 4.7680 99a 7.0482 2.39

23 singlet∆E (eV): 2.09Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.7590 101a 8.7230 3.14
97a 6.0609 101a 8.7230 90.5
97a 6.0609 103a 9.0243 1.03

24 singlet∆E (eV): 2.12Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 100a 8.5097 58.27
94a 5.7462 102a 8.8844 8.38
94a 5.7462 103a 9.0243 5.7
94a 5.7462 104a 9.0746 3.58
95a 5.7590 100a 8.5097 15.82
95a 5.7590 102a 8.8844 2.48
95a 5.7590 103a 9.0243 1.76
95a 5.7590 104a 9.0746 1.38

25 singlet∆E (eV): 2.13Osc. strength : 1.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 99a 7.0482 1.36
88a 4.5103 99a 7.0482 95.89
90a 4.6692 99a 7.0482 1.09

26 singlet∆E (eV): 2.19Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 100a 8.5097 8.81
94a 5.7462 102a 8.8844 1.21
95a 5.7590 100a 8.5097 14.24
95a 5.7590 102a 8.8844 7.53
95a 5.7590 103a 9.0243 1.33
95a 5.7590 104a 9.0746 2.45
96a 5.7832 100a 8.5097 3.26
96a 5.7832 104a 9.0746 1.32
97a 6.0609 100a 8.5097 4.33
97a 6.0609 102a 8.8844 42.35

27 singlet∆E (eV): 2.20Osc. strength : 1.99E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 98a 6.4867 1.01
87a 4.4478 99a 7.0482 96.76

28 singlet∆E (eV): 2.22Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.7590 101a 8.7230 2
95a 5.7590 104a 9.0746 1.11
96a 5.7832 101a 8.7230 35.03
96a 5.7832 102a 8.8844 1.1
96a 5.7832 103a 9.0243 23.27
96a 5.7832 104a 9.0746 28.96
97a 6.0609 104a 9.0746 1.25

29 singlet∆E (eV): 2.25Osc. strength : 5.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 100a 8.5097 6.23
95a 5.7590 100a 8.5097 43.04
95a 5.7590 102a 8.8844 2.53
96a 5.7832 100a 8.5097 6.1
97a 6.0609 100a 8.5097 1.77
97a 6.0609 102a 8.8844 33.49
97a 6.0609 103a 9.0243 3.74

30 singlet∆E (eV): 2.27Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 3.3835 98a 6.4867 2.74
85a 3.5835 98a 6.4867 88.81
86a 4.3318 99a 7.0482 5.58

31 singlet∆E (eV): 2.29Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 104a 9.0746 1.36
94a 5.7462 103a 9.0243 1.67
94a 5.7462 104a 9.0746 1.29
95a 5.7590 100a 8.5097 2.88
95a 5.7590 101a 8.7230 3.95
95a 5.7590 103a 9.0243 6.45
95a 5.7590 104a 9.0746 10.26
96a 5.7832 100a 8.5097 1.41
97a 6.0609 101a 8.7230 4.55
97a 6.0609 103a 9.0243 31.79

32 singlet∆E (eV): 2.30Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 99a 7.0482 7.54
94a 5.7462 100a 8.5097 15.65
94a 5.7462 101a 8.7230 1.53
94a 5.7462 102a 8.8844 27.18
94a 5.7462 103a 9.0243 10.87
94a 5.7462 104a 9.0746 9.77
94a 5.7462 105a 9.1990 2.06
95a 5.7590 100a 8.5097 5.18
95a 5.7590 102a 8.8844 5.93
95a 5.7590 103a 9.0243 4.6

33 singlet∆E (eV): 2.30Osc. strength : 5.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 98a 6.4867 4.83
86a 4.3318 99a 7.0482 83.69
87a 4.4478 99a 7.0482 1.31
88a 4.5103 99a 7.0482 1.21
94a 5.7462 100a 8.5097 1.45
94a 5.7462 102a 8.8844 2.39
94a 5.7462 103a 9.0243 1.01

34 singlet∆E (eV): 2.33Osc. strength : 6.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 100a 8.5097 3.95
95a 5.7590 100a 8.5097 6.09
96a 5.7832 100a 8.5097 85.97
96a 5.7832 101a 8.7230 1.39

35 singlet∆E (eV): 2.34Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 102a 8.8844 1.07
94a 5.7462 100a 8.5097 3.34
94a 5.7462 102a 8.8844 4.36
94a 5.7462 103a 9.0243 4.02
94a 5.7462 104a 9.0746 1.73
95a 5.7590 100a 8.5097 5.99
95a 5.7590 102a 8.8844 1.67
95a 5.7590 103a 9.0243 6.29
95a 5.7590 104a 9.0746 1.41
97a 6.0609 102a 8.8844 6.31

36 singlet∆E (eV): 2.42Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.7590 104a 9.0746 1.33
96a 5.7832 101a 8.7230 56.41
96a 5.7832 103a 9.0243 14.28
96a 5.7832 104a 9.0746 22
96a 5.7832 105a 9.1990 1.09

37 singlet∆E (eV): 2.48Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 101a 8.7230 12.13
95a 5.7590 101a 8.7230 70.68
95a 5.7590 104a 9.0746 2.07
96a 5.7832 101a 8.7230 2.78
97a 6.0609 101a 8.7230 2.35
97a 6.0609 102a 8.8844 1.03
97a 6.0609 103a 9.0243 1.42
97a 6.0609 104a 9.0746 2
97a 6.0609 105a 9.1990 2.49

38 singlet∆E (eV): 2.53Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.7590 101a 8.7230 1.48
95a 5.7590 104a 9.0746 1.67
97a 6.0609 103a 9.0243 5.82
97a 6.0609 105a 9.1990 83.23

39 singlet∆E (eV): 2.57Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 101a 8.7230 75.84
94a 5.7462 103a 9.0243 2.13
94a 5.7462 104a 9.0746 4.22
95a 5.7590 101a 8.7230 13.89

40 singlet∆E (eV): 2.61Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 102a 8.8844 5.35
95a 5.7590 102a 8.8844 47.76
95a 5.7590 103a 9.0243 5.81
95a 5.7590 104a 9.0746 4.8
96a 5.7832 102a 8.8844 5.75
97a 6.0609 102a 8.8844 3.52
97a 6.0609 104a 9.0746 1.88
97a 6.0609 106a 9.4549 16.44
97a 6.0609 107a 9.4726 3.49

41 singlet∆E (eV): 2.63Osc. strength : 4.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 101a 8.7230 5.67
94a 5.7462 102a 8.8844 41.91
94a 5.7462 103a 9.0243 21.14
94a 5.7462 104a 9.0746 12.06
94a 5.7462 105a 9.1990 1.9
94a 5.7462 106a 9.4549 1.82
95a 5.7590 102a 8.8844 5.23
95a 5.7590 103a 9.0243 3.23
95a 5.7590 104a 9.0746 1.92

42 singlet∆E (eV): 2.63Osc. strength : 3.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 98a 6.4867 3.39
84a 3.3835 98a 6.4867 91.68
85a 3.5835 98a 6.4867 3.39

43 singlet∆E (eV): 2.69Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 100a 8.5097 1.04
95a 5.7590 102a 8.8844 5.06
95a 5.7590 104a 9.0746 2.62
97a 6.0609 102a 8.8844 2.12
97a 6.0609 103a 9.0243 3.45
97a 6.0609 104a 9.0746 1.31
97a 6.0609 106a 9.4549 49.37
97a 6.0609 107a 9.4726 27.99

44 singlet∆E (eV): 2.71Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 100a 8.5097 3.45
94a 5.7462 104a 9.0746 1.3
95a 5.7590 102a 8.8844 6.5
95a 5.7590 103a 9.0243 3.81
95a 5.7590 104a 9.0746 5.97
97a 6.0609 102a 8.8844 4.94
97a 6.0609 103a 9.0243 4.59
97a 6.0609 104a 9.0746 3.28
97a 6.0609 105a 9.1990 7.07
97a 6.0609 106a 9.4549 1.82

45 singlet∆E (eV): 2.75Osc. strength : 1.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 100a 8.5097 1.04
94a 5.7462 102a 8.8844 3
95a 5.7590 102a 8.8844 5.32
96a 5.7832 102a 8.8844 79.36
96a 5.7832 103a 9.0243 5.82
96a 5.7832 104a 9.0746 1.33
96a 5.7832 106a 9.4549 1.16

46 singlet∆E (eV): 2.76Osc. strength : 9.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 100a 8.5097 86.73
95a 5.7590 102a 8.8844 1.64
97a 6.0609 106a 9.4549 2.59
97a 6.0609 107a 9.4726 1.59

47 singlet∆E (eV): 2.78Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 98a 6.4867 94.59
84a 3.3835 98a 6.4867 3.87

48 singlet∆E (eV): 2.80Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 100a 8.5097 2.34
93a 5.2213 100a 8.5097 3.79
93a 5.2213 104a 9.0746 2.37
94a 5.7462 103a 9.0243 7.39
95a 5.7590 103a 9.0243 40.62
95a 5.7590 104a 9.0746 3.08
96a 5.7832 103a 9.0243 4.57
97a 6.0609 104a 9.0746 22.3
97a 6.0609 106a 9.4549 3.57
97a 6.0609 107a 9.4726 3.38

49 singlet∆E (eV): 2.83Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 100a 8.5097 88.58
95a 5.7590 103a 9.0243 1.24
95a 5.7590 104a 9.0746 1.27
97a 6.0609 106a 9.4549 1.68

50 singlet∆E (eV): 2.86Osc. strength : 5.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 100a 8.5097 5.08
93a 5.2213 103a 9.0243 1.6
94a 5.7462 104a 9.0746 5.76
95a 5.7590 102a 8.8844 1.13
95a 5.7590 104a 9.0746 32.15
96a 5.7832 104a 9.0746 4.32
97a 6.0609 103a 9.0243 10.7
97a 6.0609 105a 9.1990 3.25
97a 6.0609 106a 9.4549 20.59
97a 6.0609 107a 9.4726 8.93

51 singlet∆E (eV): 2.89Osc. strength : 1.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 99a 7.0482 1.13
84a 3.3835 99a 7.0482 3.31
85a 3.5835 99a 7.0482 93.96

52 singlet∆E (eV): 2.90Osc. strength : 3.22E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 103a 9.0243 1.04
95a 5.7590 103a 9.0243 3.46
95a 5.7590 104a 9.0746 2.17
96a 5.7832 102a 8.8844 7.83
96a 5.7832 103a 9.0243 41.22
96a 5.7832 104a 9.0746 23.34
96a 5.7832 105a 9.1990 13.85
96a 5.7832 106a 9.4549 1.63

53 singlet∆E (eV): 2.94Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 101a 8.7230 14.86
93a 5.2213 104a 9.0746 1.45
94a 5.7462 105a 9.1990 12.99
95a 5.7590 105a 9.1990 52.63
95a 5.7590 107a 9.4726 2.03
96a 5.7832 105a 9.1990 7.21
97a 6.0609 104a 9.0746 1.53
97a 6.0609 108a 9.6935 1.03

54 singlet∆E (eV): 2.96Osc. strength : 3.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8542 98a 6.4867 5.17
92a 5.1157 101a 8.7230 1.92
93a 5.2213 101a 8.7230 70.67
94a 5.7462 105a 9.1990 1.3
95a 5.7590 105a 9.1990 11.03
96a 5.7832 105a 9.1990 1.56

55 singlet∆E (eV): 2.96Osc. strength : 3.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8542 98a 6.4867 92.89
93a 5.2213 101a 8.7230 4.08

56 singlet∆E (eV): 2.97Osc. strength : 5.65E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 103a 9.0243 27.54
94a 5.7462 104a 9.0746 9.17
94a 5.7462 105a 9.1990 40.5
94a 5.7462 107a 9.4726 1.53
95a 5.7590 103a 9.0243 5.04
95a 5.7590 104a 9.0746 2.02
95a 5.7590 105a 9.1990 11.25

57 singlet∆E (eV): 3.03Osc. strength : 1.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 101a 8.7230 19.99
94a 5.7462 103a 9.0243 5.97
94a 5.7462 104a 9.0746 23.95
94a 5.7462 105a 9.1990 11.7
95a 5.7590 103a 9.0243 2.57
95a 5.7590 104a 9.0746 5.07
95a 5.7590 105a 9.1990 9.45
96a 5.7832 103a 9.0243 1.1
96a 5.7832 104a 9.0746 1.38
96a 5.7832 105a 9.1990 15.14

58 singlet∆E (eV): 3.03Osc. strength : 1.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 101a 8.7230 56.91
93a 5.2213 101a 8.7230 2.28
93a 5.2213 102a 8.8844 1.06
94a 5.7462 104a 9.0746 2.95
95a 5.7590 105a 9.1990 2.78
96a 5.7832 103a 9.0243 1.92
96a 5.7832 104a 9.0746 2.08
96a 5.7832 105a 9.1990 25.41

59 singlet∆E (eV): 3.03Osc. strength : 2.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 101a 8.7230 12.93
94a 5.7462 103a 9.0243 5.33
94a 5.7462 104a 9.0746 13.27
94a 5.7462 105a 9.1990 21.95
95a 5.7590 104a 9.0746 3.67
96a 5.7832 103a 9.0243 1.59
96a 5.7832 104a 9.0746 5.27
96a 5.7832 105a 9.1990 32.85

60 singlet∆E (eV): 3.06Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 101a 8.7230 1.13
93a 5.2213 102a 8.8844 1.6
95a 5.7590 107a 9.4726 2.02
97a 6.0609 108a 9.6935 85.54
97a 6.0609 109a 9.7657 4.18

61 singlet∆E (eV): 3.09Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 101a 8.7230 1.85
92a 5.1157 102a 8.8844 20.62
93a 5.2213 102a 8.8844 56.18
94a 5.7462 107a 9.4726 1.13
95a 5.7590 107a 9.4726 4.81
97a 6.0609 108a 9.6935 5.1
97a 6.0609 109a 9.7657 1.47

62 singlet∆E (eV): 3.11Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 102a 8.8844 1.78
93a 5.2213 102a 8.8844 5.14
94a 5.7462 107a 9.4726 2.51
95a 5.7590 105a 9.1990 1.08
95a 5.7590 107a 9.4726 9.74
97a 6.0609 108a 9.6935 3.84
97a 6.0609 109a 9.7657 69.08

63 singlet∆E (eV): 3.13Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 107a 9.4726 1.36
93a 5.2213 102a 8.8844 1.44
94a 5.7462 106a 9.4549 3.41
94a 5.7462 107a 9.4726 6.86
95a 5.7590 105a 9.1990 1.49
95a 5.7590 106a 9.4549 19.96
95a 5.7590 107a 9.4726 39.62
96a 5.7832 106a 9.4549 2.41
96a 5.7832 107a 9.4726 4.08
97a 6.0609 109a 9.7657 14.55

64 singlet∆E (eV): 3.16Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 100a 8.5097 3.24
88a 4.5103 100a 8.5097 15.21
89a 4.6361 100a 8.5097 6.47
90a 4.6692 100a 8.5097 2.31
91a 4.7680 100a 8.5097 69.2

65 singlet∆E (eV): 3.17Osc. strength : 4.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 5.7590 106a 9.4549 2.62
95a 5.7590 107a 9.4726 2.42
96a 5.7832 104a 9.0746 1.66
96a 5.7832 106a 9.4549 67.3
96a 5.7832 107a 9.4726 20.66

66 singlet∆E (eV): 3.19Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 102a 8.8844 4.09
92a 5.1157 103a 9.0243 2.4
93a 5.2213 103a 9.0243 1.83
93a 5.2213 104a 9.0746 9.02
94a 5.7462 106a 9.4549 5.81
94a 5.7462 107a 9.4726 1.57
95a 5.7590 103a 9.0243 1.21
95a 5.7590 105a 9.1990 1.59
95a 5.7590 106a 9.4549 34.41
95a 5.7590 107a 9.4726 6.29

67 singlet∆E (eV): 3.22Osc. strength : 3.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 106a 9.4549 1.13
95a 5.7590 106a 9.4549 3.18
95a 5.7590 107a 9.4726 7.39
96a 5.7832 103a 9.0243 1.25
96a 5.7832 104a 9.0746 2.88
96a 5.7832 106a 9.4549 15.11
96a 5.7832 107a 9.4726 62.68

68 singlet∆E (eV): 3.24Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 104a 9.0746 1.79
93a 5.2213 103a 9.0243 8.08
94a 5.7462 106a 9.4549 3.26
94a 5.7462 107a 9.4726 6.67
95a 5.7590 104a 9.0746 1.2
95a 5.7590 106a 9.4549 1.7
95a 5.7590 107a 9.4726 5.03
97a 6.0609 110a 9.8764 65.02

69 singlet∆E (eV): 3.25Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.2213 103a 9.0243 1.73
94a 5.7462 105a 9.1990 1.52
94a 5.7462 106a 9.4549 3.16
94a 5.7462 107a 9.4726 68.97
95a 5.7590 106a 9.4549 2.04
95a 5.7590 107a 9.4726 9.38
97a 6.0609 110a 9.8764 8.93

70 singlet∆E (eV): 3.26Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 102a 8.8844 6.03
92a 5.1157 103a 9.0243 8.67
92a 5.1157 104a 9.0746 9.12
93a 5.2213 102a 8.8844 2.24
93a 5.2213 103a 9.0243 50
93a 5.2213 104a 9.0746 4.05
95a 5.7590 104a 9.0746 3.19
95a 5.7590 106a 9.4549 1.26
97a 6.0609 110a 9.8764 6.7

71 singlet∆E (eV): 3.26Osc. strength : 5.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 3.3835 99a 7.0482 95.16
85a 3.5835 99a 7.0482 3.15

72 singlet∆E (eV): 3.29Osc. strength : 8.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.6692 101a 8.7230 3.18
91a 4.7680 101a 8.7230 5.38
92a 5.1157 102a 8.8844 32.94
92a 5.1157 103a 9.0243 11.35
92a 5.1157 104a 9.0746 7.27
93a 5.2213 102a 8.8844 11.81
93a 5.2213 103a 9.0243 8.2
93a 5.2213 104a 9.0746 2.93
93a 5.2213 105a 9.1990 1.47
95a 5.7590 106a 9.4549 1.15

73 singlet∆E (eV): 3.29Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 100a 8.5097 1.49
87a 4.4478 100a 8.5097 4.4
88a 4.5103 100a 8.5097 6.44
89a 4.6361 100a 8.5097 16.07
90a 4.6692 100a 8.5097 9.56
90a 4.6692 101a 8.7230 18.79
91a 4.7680 101a 8.7230 25.9
92a 5.1157 101a 8.7230 1.25
92a 5.1157 103a 9.0243 2.04
94a 5.7462 106a 9.4549 1.97

74 singlet∆E (eV): 3.30Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 100a 8.5097 1.64
87a 4.4478 100a 8.5097 6.4
88a 4.5103 100a 8.5097 9.97
89a 4.6361 100a 8.5097 14.71
90a 4.6692 100a 8.5097 6.96
90a 4.6692 101a 8.7230 12.39
91a 4.7680 101a 8.7230 22
92a 5.1157 102a 8.8844 7.77
92a 5.1157 103a 9.0243 3.37
93a 5.2213 102a 8.8844 1.59

75 singlet∆E (eV): 3.30Osc. strength : 2.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 100a 8.5097 1.63
88a 4.5103 100a 8.5097 1.96
89a 4.6361 100a 8.5097 5.55
90a 4.6692 100a 8.5097 2
92a 5.1157 103a 9.0243 1.58
93a 5.2213 104a 9.0746 4.9
94a 5.7462 104a 9.0746 1.4
94a 5.7462 106a 9.4549 52.32
94a 5.7462 107a 9.4726 2.6
95a 5.7590 106a 9.4549 17.29

76 singlet∆E (eV): 3.31Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 102a 8.8844 12.49
92a 5.1157 103a 9.0243 11.51
92a 5.1157 104a 9.0746 1.04
93a 5.2213 102a 8.8844 6.48
93a 5.2213 103a 9.0243 1.53
93a 5.2213 104a 9.0746 32.01
94a 5.7462 106a 9.4549 18.41
94a 5.7462 107a 9.4726 2.03
95a 5.7590 103a 9.0243 1.43
95a 5.7590 106a 9.4549 3.66

77 singlet∆E (eV): 3.33Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 100a 8.5097 30.28
88a 4.5103 100a 8.5097 6.09
89a 4.6361 100a 8.5097 39.09
90a 4.6692 100a 8.5097 2.57
91a 4.7680 100a 8.5097 16.55
96a 5.7832 108a 9.6935 1.09

78 singlet∆E (eV): 3.38Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 100a 8.5097 17.57
89a 4.6361 100a 8.5097 2.85
90a 4.6692 100a 8.5097 59.12
91a 4.7680 100a 8.5097 9.15
91a 4.7680 101a 8.7230 2.5
95a 5.7590 108a 9.6935 2.98

79 singlet∆E (eV): 3.39Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 99a 7.0482 3.27
88a 4.5103 100a 8.5097 1.98
88a 4.5103 101a 8.7230 1.63
89a 4.6361 101a 8.7230 8.77
90a 4.6692 100a 8.5097 2.75
90a 4.6692 101a 8.7230 43.81
91a 4.7680 101a 8.7230 28.88
95a 5.7590 108a 9.6935 2.24

80 singlet∆E (eV): 3.39Osc. strength : 1.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 99a 7.0482 92.57
85a 3.5835 99a 7.0482 1.27
90a 4.6692 101a 8.7230 1.94
91a 4.7680 101a 8.7230 1.26
97a 6.0609 111a 10.0752 1.23

81 singlet∆E (eV): 3.40Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 99a 7.0482 2.09
93a 5.2213 105a 9.1990 1.31
94a 5.7462 108a 9.6935 1.67
95a 5.7590 108a 9.6935 8.01
96a 5.7832 108a 9.6935 10.03
97a 6.0609 111a 10.0752 61.51
97a 6.0609 112a 10.2254 2.77

82 singlet∆E (eV): 3.42Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 100a 8.5097 3.58
90a 4.6692 101a 8.7230 1.7
92a 5.1157 103a 9.0243 1.87
93a 5.2213 102a 8.8844 1.17
93a 5.2213 103a 9.0243 1.75
93a 5.2213 104a 9.0746 1.39
93a 5.2213 105a 9.1990 7.06
94a 5.7462 108a 9.6935 3.34
95a 5.7590 108a 9.6935 29.02
96a 5.7832 108a 9.6935 19.6

83 singlet∆E (eV): 3.42Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 102a 8.8844 6.61
92a 5.1157 103a 9.0243 18.84
92a 5.1157 104a 9.0746 12.16
92a 5.1157 105a 9.1990 5.75
93a 5.2213 102a 8.8844 2.07
93a 5.2213 103a 9.0243 1.16
93a 5.2213 104a 9.0746 9.24
93a 5.2213 105a 9.1990 18.72
95a 5.7590 108a 9.6935 2.52
96a 5.7832 108a 9.6935 2.56

84 singlet∆E (eV): 3.43Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 100a 8.5097 19.47
88a 4.5103 100a 8.5097 8.96
89a 4.6361 100a 8.5097 5.39
90a 4.6692 100a 8.5097 6.78
94a 5.7462 108a 9.6935 4.65
95a 5.7590 108a 9.6935 15.96
95a 5.7590 110a 9.8764 1.1
96a 5.7832 108a 9.6935 23.47
96a 5.7832 109a 9.7657 2.83
96a 5.7832 110a 9.8764 2.7

85 singlet∆E (eV): 3.43Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 100a 8.5097 28.46
88a 4.5103 100a 8.5097 19.78
89a 4.6361 100a 8.5097 1.14
90a 4.6692 100a 8.5097 3.93
90a 4.6692 101a 8.7230 1.17
95a 5.7590 108a 9.6935 11.52
96a 5.7832 108a 9.6935 22.3
96a 5.7832 109a 9.7657 1.61
96a 5.7832 110a 9.8764 1.74

86 singlet∆E (eV): 3.47Osc. strength : 4.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 103a 9.0243 9.54
92a 5.1157 104a 9.0746 3.63
92a 5.1157 105a 9.1990 3.33
93a 5.2213 103a 9.0243 1.9
93a 5.2213 104a 9.0746 4.9
93a 5.2213 105a 9.1990 12.71
94a 5.7462 108a 9.6935 42.65
94a 5.7462 109a 9.7657 1.03
94a 5.7462 110a 9.8764 2.04
95a 5.7590 108a 9.6935 7.16

87 singlet∆E (eV): 3.47Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 103a 9.0243 12.95
92a 5.1157 104a 9.0746 6.23
92a 5.1157 105a 9.1990 4.42
92a 5.1157 107a 9.4726 1.07
93a 5.2213 103a 9.0243 1.83
93a 5.2213 104a 9.0746 7.57
93a 5.2213 105a 9.1990 18.04
93a 5.2213 107a 9.4726 1.03
94a 5.7462 108a 9.6935 32.03
95a 5.7590 108a 9.6935 3.23

88 singlet∆E (eV): 3.50Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 5.7832 108a 9.6935 13.24
96a 5.7832 109a 9.7657 62.87
96a 5.7832 110a 9.8764 15.41
96a 5.7832 113a 10.3950 1.91
96a 5.7832 117a 10.6592 1.17

89 singlet∆E (eV): 3.51Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 101a 8.7230 16.18
89a 4.6361 102a 8.8844 3.36
90a 4.6692 101a 8.7230 1.66
90a 4.6692 102a 8.8844 3.13
91a 4.7680 101a 8.7230 1.01
91a 4.7680 102a 8.8844 13.41
91a 4.7680 103a 9.0243 1.84
91a 4.7680 104a 9.0746 1.25
92a 5.1157 104a 9.0746 20.27
92a 5.1157 105a 9.1990 5.29

90 singlet∆E (eV): 3.52Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 101a 8.7230 1.25
89a 4.6361 101a 8.7230 19.33
89a 4.6361 102a 8.8844 4.05
90a 4.6692 102a 8.8844 3.91
91a 4.7680 102a 8.8844 13.35
92a 5.1157 104a 9.0746 20.7
92a 5.1157 105a 9.1990 7.11
93a 5.2213 103a 9.0243 3.71
93a 5.2213 104a 9.0746 2.66
93a 5.2213 105a 9.1990 10.73

91 singlet∆E (eV): 3.52Osc. strength : 5.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 101a 8.7230 2.43
91a 4.7680 102a 8.8844 4.07
94a 5.7462 109a 9.7657 9.24
95a 5.7590 108a 9.6935 5.45
95a 5.7590 109a 9.7657 56.67
95a 5.7590 110a 9.8764 5.88
97a 6.0609 112a 10.2254 2.73
97a 6.0609 113a 10.3950 2.25

92 singlet∆E (eV): 3.55Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8542 99a 7.0482 1.33
86a 4.3318 101a 8.7230 3.85
89a 4.6361 101a 8.7230 33.68
89a 4.6361 102a 8.8844 10.27
90a 4.6692 101a 8.7230 3.49
90a 4.6692 102a 8.8844 5.24
91a 4.7680 101a 8.7230 1.23
91a 4.7680 102a 8.8844 25.28
91a 4.7680 104a 9.0746 1.44
97a 6.0609 112a 10.2254 6.22

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8542 99a 7.0482 2.02
89a 4.6361 101a 8.7230 3.66
91a 4.7680 102a 8.8844 1.74
94a 5.7462 110a 9.8764 1.37
95a 5.7590 110a 9.8764 6.56
97a 6.0609 111a 10.0752 1.6
97a 6.0609 112a 10.2254 70.32
97a 6.0609 113a 10.3950 1.89

94 singlet∆E (eV): 3.57Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8542 99a 7.0482 93.24
92a 5.1157 105a 9.1990 1.05
97a 6.0609 112a 10.2254 2.3

95 singlet∆E (eV): 3.58Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8542 99a 7.0482 1.32
92a 5.1157 103a 9.0243 6.67
92a 5.1157 104a 9.0746 7.46
92a 5.1157 105a 9.1990 59.76
92a 5.1157 107a 9.4726 1.37
93a 5.2213 103a 9.0243 2.54
93a 5.2213 104a 9.0746 4.69
93a 5.2213 105a 9.1990 8.26
93a 5.2213 107a 9.4726 1.53

96 singlet∆E (eV): 3.60Osc. strength : 9.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 108a 9.6935 2.98
94a 5.7462 109a 9.7657 64.99
94a 5.7462 110a 9.8764 8.33
95a 5.7590 109a 9.7657 9.3
95a 5.7590 110a 9.8764 6.04

97 singlet∆E (eV): 3.61Osc. strength : 9.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 110a 9.8764 8.69
95a 5.7590 108a 9.6935 1.96
95a 5.7590 109a 9.7657 10.94
95a 5.7590 110a 9.8764 29.36
96a 5.7832 109a 9.7657 7.7
96a 5.7832 110a 9.8764 19.89
97a 6.0609 112a 10.2254 5.21
97a 6.0609 113a 10.3950 3.22
97a 6.0609 114a 10.4889 2.75

98 singlet∆E (eV): 3.62Osc. strength : 9.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 5.7462 109a 9.7657 1.26
94a 5.7462 110a 9.8764 2.44
95a 5.7590 109a 9.7657 5.52
95a 5.7590 110a 9.8764 18.49
96a 5.7832 106a 9.4549 1.5
96a 5.7832 108a 9.6935 1.27
96a 5.7832 109a 9.7657 16.75
96a 5.7832 110a 9.8764 43.29
96a 5.7832 114a 10.4889 1.13

99 singlet∆E (eV): 3.64Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 100a 8.5097 86.59
88a 4.5103 100a 8.5097 1.01
89a 4.6361 100a 8.5097 3.85

100 singlet∆E (eV): 3.64Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 105a 9.1990 2.37
93a 5.2213 105a 9.1990 2.16
93a 5.2213 106a 9.4549 19.17
93a 5.2213 107a 9.4726 63.38
97a 6.0609 107a 9.4726 1.32
97a 6.0609 112a 10.2254 1.68
97a 6.0609 115a 10.4958 1.95

101 singlet∆E (eV): 3.66Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 104a 9.0746 2.33
91a 4.7680 103a 9.0243 9.66
94a 5.7462 109a 9.7657 9.5
94a 5.7462 110a 9.8764 27.17
94a 5.7462 111a 10.0752 4.9
94a 5.7462 113a 10.3950 1.72
94a 5.7462 115a 10.4958 3.28
94a 5.7462 118a 10.8272 1.12
95a 5.7590 109a 9.7657 1.84
95a 5.7590 110a 9.8764 3.6

102 singlet∆E (eV): 3.67Osc. strength : 8.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 101a 8.7230 2.93
89a 4.6361 103a 9.0243 6.18
89a 4.6361 104a 9.0746 12.96
90a 4.6692 102a 8.8844 1.47
91a 4.7680 103a 9.0243 39.78
91a 4.7680 104a 9.0746 11.79
92a 5.1157 104a 9.0746 1.13
92a 5.1157 107a 9.4726 1.54
94a 5.7462 109a 9.7657 1.81
94a 5.7462 110a 9.8764 5.95

103 singlet∆E (eV): 3.68Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 101a 8.7230 8.42
88a 4.5103 102a 8.8844 3.05
90a 4.6692 102a 8.8844 12.63
91a 4.7680 102a 8.8844 1.91
91a 4.7680 103a 9.0243 1.32
92a 5.1157 106a 9.4549 4.64
92a 5.1157 107a 9.4726 22.38
93a 5.2213 106a 9.4549 3.95
94a 5.7462 109a 9.7657 1.22
94a 5.7462 110a 9.8764 1.26

104 singlet∆E (eV): 3.69Osc. strength : 8.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 101a 8.7230 3.77
88a 4.5103 102a 8.8844 2.47
90a 4.6692 102a 8.8844 8.41
91a 4.7680 102a 8.8844 3.37
92a 5.1157 105a 9.1990 1.27
92a 5.1157 106a 9.4549 6.52
92a 5.1157 107a 9.4726 13.5
94a 5.7462 108a 9.6935 1.17
94a 5.7462 109a 9.7657 1.68
94a 5.7462 110a 9.8764 20.25

105 singlet∆E (eV): 3.69Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 100a 8.5097 1.66
87a 4.4478 101a 8.7230 1.82
88a 4.5103 101a 8.7230 26.2
90a 4.6692 102a 8.8844 9.36
90a 4.6692 104a 9.0746 1.13
91a 4.7680 101a 8.7230 1.41
91a 4.7680 103a 9.0243 2.05
92a 5.1157 107a 9.4726 1.1
94a 5.7462 108a 9.6935 1.23
94a 5.7462 110a 9.8764 3.98

106 singlet∆E (eV): 3.70Osc. strength : 5.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 101a 8.7230 1.4
88a 4.5103 101a 8.7230 7.8
89a 4.6361 101a 8.7230 1
89a 4.6361 103a 9.0243 6.6
90a 4.6692 102a 8.8844 6.57
91a 4.7680 102a 8.8844 7.01
91a 4.7680 103a 9.0243 1.84
91a 4.7680 104a 9.0746 15.68
92a 5.1157 105a 9.1990 2.04
92a 5.1157 107a 9.4726 12.04

107 singlet∆E (eV): 3.70Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 101a 8.7230 1.21
88a 4.5103 101a 8.7230 7.23
88a 4.5103 102a 8.8844 1.18
89a 4.6361 102a 8.8844 1.24
89a 4.6361 103a 9.0243 1.12
90a 4.6692 102a 8.8844 14.09
91a 4.7680 102a 8.8844 5.77
91a 4.7680 103a 9.0243 4.16
91a 4.7680 104a 9.0746 2.43
92a 5.1157 106a 9.4549 8.94

108 singlet∆E (eV): 3.71Osc. strength : 4.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 101a 8.7230 2.21
88a 4.5103 101a 8.7230 26.25
88a 4.5103 102a 8.8844 1.2
89a 4.6361 102a 8.8844 1.19
89a 4.6361 103a 9.0243 9.53
90a 4.6692 102a 8.8844 5.11
90a 4.6692 103a 9.0243 6.46
90a 4.6692 104a 9.0746 2.72
91a 4.7680 101a 8.7230 1.14
91a 4.7680 103a 9.0243 5.35

109 singlet∆E (eV): 3.72Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 106a 9.4549 1.7
93a 5.2213 106a 9.4549 1.15
93a 5.2213 107a 9.4726 1.84
94a 5.7462 110a 9.8764 2.11
94a 5.7462 111a 10.0752 2.57
95a 5.7590 110a 9.8764 2.55
95a 5.7590 111a 10.0752 5.54
96a 5.7832 111a 10.0752 4.34
97a 6.0609 113a 10.3950 52.06
97a 6.0609 114a 10.4889 3.9

110 singlet∆E (eV): 3.74Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 102a 8.8844 4.92
91a 4.7680 104a 9.0746 1.26
92a 5.1157 103a 9.0243 1.66
92a 5.1157 104a 9.0746 1.45
92a 5.1157 107a 9.4726 8.8
93a 5.2213 106a 9.4549 39.85
93a 5.2213 107a 9.4726 13.67
96a 5.7832 111a 10.0752 7.15
97a 6.0609 113a 10.3950 2.17

111 singlet∆E (eV): 3.75Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.2728 98a 6.4867 9.78
93a 5.2213 106a 9.4549 5.32
93a 5.2213 107a 9.4726 2.31
94a 5.7462 111a 10.0752 3.34
95a 5.7590 111a 10.0752 4.31
96a 5.7832 106a 9.4549 1.28
96a 5.7832 111a 10.0752 45.59
96a 5.7832 116a 10.5876 5.99
96a 5.7832 117a 10.6592 1.01
96a 5.7832 118a 10.8272 3.21

112 singlet∆E (eV): 3.77Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.2728 98a 6.4867 25.02
86a 4.3318 101a 8.7230 15.61
86a 4.3318 102a 8.8844 2.01
87a 4.4478 102a 8.8844 3.6
89a 4.6361 101a 8.7230 1.93
89a 4.6361 102a 8.8844 21.98
89a 4.6361 103a 9.0243 3.85
90a 4.6692 102a 8.8844 3.18
91a 4.7680 102a 8.8844 3.86
91a 4.7680 103a 9.0243 1.31

113 singlet∆E (eV): 3.77Osc. strength : 9.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.2728 98a 6.4867 52.18
86a 4.3318 102a 8.8844 1.53
87a 4.4478 102a 8.8844 2.25
89a 4.6361 102a 8.8844 18.65
89a 4.6361 103a 9.0243 3.26
90a 4.6692 102a 8.8844 3.03
90a 4.6692 103a 9.0243 1.03
91a 4.7680 102a 8.8844 2.33
93a 5.2213 107a 9.4726 1.05
96a 5.7832 111a 10.0752 1.08

114 singlet∆E (eV): 3.78Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.2728 98a 6.4867 4.16
86a 4.3318 101a 8.7230 26.6
87a 4.4478 101a 8.7230 37.84
87a 4.4478 102a 8.8844 1.43
88a 4.5103 102a 8.8844 6.38
89a 4.6361 101a 8.7230 2.37
90a 4.6692 102a 8.8844 1.1
90a 4.6692 103a 9.0243 1.77
92a 5.1157 106a 9.4549 2.92
93a 5.2213 108a 9.6935 1.01

115 singlet∆E (eV): 3.79Osc. strength : 7.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 101a 8.7230 4.91
87a 4.4478 101a 8.7230 3.4
88a 4.5103 102a 8.8844 1.22
89a 4.6361 102a 8.8844 5.56
91a 4.7680 102a 8.8844 1.24
92a 5.1157 106a 9.4549 3.29
93a 5.2213 108a 9.6935 2.04
95a 5.7590 110a 9.8764 1.15
95a 5.7590 112a 10.2254 5.9
95a 5.7590 118a 10.8272 1.9

116 singlet∆E (eV): 3.80Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 101a 8.7230 3.47
87a 4.4478 101a 8.7230 1.49
87a 4.4478 102a 8.8844 1.96
88a 4.5103 102a 8.8844 18.88
89a 4.6361 102a 8.8844 6.73
89a 4.6361 104a 9.0746 3.58
90a 4.6692 103a 9.0243 9.53
91a 4.7680 102a 8.8844 1.78
94a 5.7462 111a 10.0752 1.79
95a 5.7590 110a 9.8764 1.94

117 singlet∆E (eV): 3.81Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 101a 8.7230 10.88
87a 4.4478 101a 8.7230 17.95
88a 4.5103 101a 8.7230 6.5
88a 4.5103 102a 8.8844 1.51
88a 4.5103 103a 9.0243 1.52
89a 4.6361 103a 9.0243 6.81
89a 4.6361 104a 9.0746 3.56
90a 4.6692 103a 9.0243 21.31
90a 4.6692 104a 9.0746 10.64
91a 4.7680 103a 9.0243 1.64

118 singlet∆E (eV): 3.81Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.2728 98a 6.4867 1
86a 4.3318 101a 8.7230 11.57
87a 4.4478 102a 8.8844 3.28
88a 4.5103 102a 8.8844 19.38
89a 4.6361 102a 8.8844 1.16
90a 4.6692 104a 9.0746 1.4
92a 5.1157 107a 9.4726 1.66
93a 5.2213 106a 9.4549 1.81
94a 5.7462 111a 10.0752 1.49
95a 5.7590 111a 10.0752 6.6

119 singlet∆E (eV): 3.82Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 101a 8.7230 4.21
87a 4.4478 101a 8.7230 15.75
88a 4.5103 101a 8.7230 1.84
88a 4.5103 102a 8.8844 4
89a 4.6361 102a 8.8844 2.24
89a 4.6361 104a 9.0746 1.51
90a 4.6692 103a 9.0243 1.14
90a 4.6692 104a 9.0746 5.43
92a 5.1157 106a 9.4549 35.17
92a 5.1157 107a 9.4726 7.19

120 singlet∆E (eV): 3.83Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 101a 8.7230 4.61
87a 4.4478 101a 8.7230 10.08
87a 4.4478 102a 8.8844 2.7
88a 4.5103 102a 8.8844 12.16
89a 4.6361 104a 9.0746 3.19
90a 4.6692 102a 8.8844 8.43
90a 4.6692 103a 9.0243 9.5
90a 4.6692 104a 9.0746 2.59
91a 4.7680 102a 8.8844 2.26
91a 4.7680 103a 9.0243 1.91

121 singlet∆E (eV): 3.85Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.2728 98a 6.4867 1.02
90a 4.6692 104a 9.0746 1.8
91a 4.7680 105a 9.1990 1.17
93a 5.2213 108a 9.6935 14.53
93a 5.2213 109a 9.7657 2.06
93a 5.2213 110a 9.8764 3.07
94a 5.7462 112a 10.2254 1.09
94a 5.7462 116a 10.5876 2.1
95a 5.7590 113a 10.3950 2.56
95a 5.7590 114a 10.4889 4.28

122 singlet∆E (eV): 3.86Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 101a 8.7230 1.6
86a 4.3318 102a 8.8844 5.1
87a 4.4478 101a 8.7230 1.94
87a 4.4478 102a 8.8844 15.62
88a 4.5103 102a 8.8844 3.03
88a 4.5103 103a 9.0243 5.11
89a 4.6361 103a 9.0243 7.31
89a 4.6361 104a 9.0746 3.61
90a 4.6692 102a 8.8844 1.62
90a 4.6692 103a 9.0243 1.15

123 singlet∆E (eV): 3.88Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 102a 8.8844 3.88
93a 5.2213 108a 9.6935 14.67
94a 5.7462 112a 10.2254 2.02
94a 5.7462 116a 10.5876 3.02
94a 5.7462 118a 10.8272 1.36
95a 5.7590 111a 10.0752 8.54
95a 5.7590 114a 10.4889 1.89
95a 5.7590 119a 10.9015 1.01
96a 5.7832 111a 10.0752 2.6
96a 5.7832 112a 10.2254 2.77

124 singlet∆E (eV): 3.89Osc. strength : 7.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 1.03
87a 4.4478 102a 8.8844 23.63
87a 4.4478 103a 9.0243 6.57
87a 4.4478 105a 9.1990 1.65
88a 4.5103 102a 8.8844 3.12
88a 4.5103 103a 9.0243 2.51
89a 4.6361 102a 8.8844 2.76
89a 4.6361 105a 9.1990 4
90a 4.6692 104a 9.0746 4.29
91a 4.7680 103a 9.0243 1.03

125 singlet∆E (eV): 3.90Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 103a 9.0243 1.16
89a 4.6361 104a 9.0746 1.11
90a 4.6692 103a 9.0243 4
90a 4.6692 104a 9.0746 3.64
90a 4.6692 105a 9.1990 3.54
93a 5.2213 108a 9.6935 1.9
94a 5.7462 118a 10.8272 1
95a 5.7590 113a 10.3950 3.32
95a 5.7590 116a 10.5876 2.36
95a 5.7590 117a 10.6592 2.24

126 singlet∆E (eV): 3.91Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 1.68
87a 4.4478 102a 8.8844 3.84
88a 4.5103 103a 9.0243 2.71
89a 4.6361 104a 9.0746 1.72
90a 4.6692 103a 9.0243 9.67
90a 4.6692 104a 9.0746 7.2
90a 4.6692 105a 9.1990 7.83
90a 4.6692 107a 9.4726 1.9
91a 4.7680 104a 9.0746 1.34
91a 4.7680 105a 9.1990 1.61

127 singlet∆E (eV): 3.92Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 1.44
87a 4.4478 102a 8.8844 3.64
89a 4.6361 104a 9.0746 2.24
90a 4.6692 103a 9.0243 4.42
90a 4.6692 104a 9.0746 4.31
90a 4.6692 105a 9.1990 6.72
90a 4.6692 107a 9.4726 1.95
91a 4.7680 105a 9.1990 1.7
94a 5.7462 111a 10.0752 1.11
95a 5.7590 111a 10.0752 1.39

128 singlet∆E (eV): 3.92Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 103a 9.0243 4.42
88a 4.5103 104a 9.0746 1.73
89a 4.6361 104a 9.0746 1.62
90a 4.6692 103a 9.0243 1.39
91a 4.7680 105a 9.1990 7.6
93a 5.2213 108a 9.6935 8.32
94a 5.7462 111a 10.0752 2.15
94a 5.7462 112a 10.2254 12.72
94a 5.7462 114a 10.4889 8.12
94a 5.7462 116a 10.5876 6.28

129 singlet∆E (eV): 3.95Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 104a 9.0746 1.14
91a 4.7680 105a 9.1990 1.06
92a 5.1157 108a 9.6935 3.27
93a 5.2213 109a 9.7657 3.06
95a 5.7590 112a 10.2254 3.65
95a 5.7590 114a 10.4889 1.09
95a 5.7590 117a 10.6592 1.14
96a 5.7832 110a 9.8764 1.72
96a 5.7832 111a 10.0752 4.29
96a 5.7832 112a 10.2254 25.01

130 singlet∆E (eV): 3.96Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 1.14
87a 4.4478 102a 8.8844 8.01
87a 4.4478 103a 9.0243 2.86
87a 4.4478 104a 9.0746 4.11
88a 4.5103 102a 8.8844 1.98
88a 4.5103 103a 9.0243 13.22
88a 4.5103 104a 9.0746 2.02
88a 4.5103 105a 9.1990 1.27
89a 4.6361 102a 8.8844 4.27
89a 4.6361 103a 9.0243 12.46

131 singlet∆E (eV): 3.97Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 1.68
86a 4.3318 103a 9.0243 1.14
87a 4.4478 102a 8.8844 1.9
87a 4.4478 103a 9.0243 14.35
87a 4.4478 104a 9.0746 1.53
87a 4.4478 105a 9.1990 1.93
88a 4.5103 103a 9.0243 12.33
88a 4.5103 104a 9.0746 10.66
89a 4.6361 102a 8.8844 3.15
89a 4.6361 103a 9.0243 11.1

132 singlet∆E (eV): 3.97Osc. strength : 5.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 108a 9.6935 49.79
92a 5.1157 110a 9.8764 1.51
93a 5.2213 108a 9.6935 9.21
93a 5.2213 109a 9.7657 12.59
93a 5.2213 110a 9.8764 4.62
93a 5.2213 111a 10.0752 1.61
96a 5.7832 112a 10.2254 1.55
97a 6.0609 117a 10.6592 6.36

133 singlet∆E (eV): 3.98Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 2.39
87a 4.4478 103a 9.0243 4.98
88a 4.5103 103a 9.0243 2.71
89a 4.6361 103a 9.0243 2.02
89a 4.6361 104a 9.0746 3.69
91a 4.7680 105a 9.1990 8.91
92a 5.1157 108a 9.6935 1.78
92a 5.1157 109a 9.7657 1.52
93a 5.2213 108a 9.6935 9.19
94a 5.7462 112a 10.2254 3.02

134 singlet∆E (eV): 3.99Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0374 98a 6.4867 2.74
86a 4.3318 102a 8.8844 14.78
87a 4.4478 103a 9.0243 4.35
88a 4.5103 103a 9.0243 13.68
88a 4.5103 105a 9.1990 2.37
89a 4.6361 104a 9.0746 1.78
90a 4.6692 104a 9.0746 3.39
91a 4.7680 103a 9.0243 2.14
91a 4.7680 104a 9.0746 3.79
91a 4.7680 105a 9.1990 9.46

135 singlet∆E (eV): 3.99Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0374 98a 6.4867 1.07
92a 5.1157 108a 9.6935 1.88
93a 5.2213 108a 9.6935 5.07
93a 5.2213 110a 9.8764 1.09
94a 5.7462 111a 10.0752 1.84
94a 5.7462 112a 10.2254 17.73
94a 5.7462 113a 10.3950 16.3
94a 5.7462 114a 10.4889 3.39
94a 5.7462 115a 10.4958 3.32
94a 5.7462 119a 10.9015 1.94

136 singlet∆E (eV): 3.99Osc. strength : 8.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0374 98a 6.4867 6.5
86a 4.3318 102a 8.8844 2.34
87a 4.4478 103a 9.0243 1.93
88a 4.5103 103a 9.0243 3.1
92a 5.1157 108a 9.6935 1.83
94a 5.7462 111a 10.0752 3.08
94a 5.7462 112a 10.2254 2.08
94a 5.7462 113a 10.3950 3.88
94a 5.7462 115a 10.4958 2.11
94a 5.7462 119a 10.9015 1.1

137 singlet∆E (eV): 4.01Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0374 98a 6.4867 78.03
94a 5.7462 111a 10.0752 2.68
94a 5.7462 112a 10.2254 2.91
94a 5.7462 113a 10.3950 1.34
94a 5.7462 115a 10.4958 1.94
95a 5.7590 112a 10.2254 1.08
95a 5.7590 113a 10.3950 1.04

138 singlet∆E (eV): 4.02Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 1.1
87a 4.4478 103a 9.0243 4.59
88a 4.5103 104a 9.0746 3.51
88a 4.5103 105a 9.1990 2.74
89a 4.6361 103a 9.0243 2.05
89a 4.6361 104a 9.0746 19.72
89a 4.6361 105a 9.1990 2.45
90a 4.6692 103a 9.0243 12.3
90a 4.6692 105a 9.1990 20.65
90a 4.6692 106a 9.4549 3.91

139 singlet∆E (eV): 4.02Osc. strength : 5.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 18.08
87a 4.4478 103a 9.0243 5.05
87a 4.4478 104a 9.0746 3.8
87a 4.4478 105a 9.1990 1.73
88a 4.5103 102a 8.8844 1.33
88a 4.5103 103a 9.0243 2.61
89a 4.6361 103a 9.0243 2.93
89a 4.6361 104a 9.0746 7.23
90a 4.6692 104a 9.0746 20.66
90a 4.6692 105a 9.1990 14.13

140 singlet∆E (eV): 4.03Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.0374 98a 6.4867 5.4
86a 4.3318 102a 8.8844 1.32
87a 4.4478 103a 9.0243 1.05
90a 4.6692 105a 9.1990 1.5
90a 4.6692 107a 9.4726 4.18
91a 4.7680 107a 9.4726 1.18
92a 5.1157 108a 9.6935 1.06
93a 5.2213 108a 9.6935 3.6
93a 5.2213 109a 9.7657 2.6
93a 5.2213 111a 10.0752 1.61

141 singlet∆E (eV): 4.05Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 5.45
86a 4.3318 103a 9.0243 2.22
87a 4.4478 102a 8.8844 1.62
87a 4.4478 104a 9.0746 1.3
88a 4.5103 102a 8.8844 1.27
89a 4.6361 103a 9.0243 1.34
89a 4.6361 105a 9.1990 7.29
90a 4.6692 104a 9.0746 1.1
90a 4.6692 105a 9.1990 6.6
90a 4.6692 106a 9.4549 1.86

142 singlet∆E (eV): 4.05Osc. strength : 3.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 20.79
86a 4.3318 103a 9.0243 2
86a 4.3318 104a 9.0746 3.63
87a 4.4478 102a 8.8844 9.62
87a 4.4478 103a 9.0243 8.9
87a 4.4478 105a 9.1990 1.12
88a 4.5103 102a 8.8844 2.64
88a 4.5103 103a 9.0243 2.85
89a 4.6361 103a 9.0243 1.5
89a 4.6361 105a 9.1990 5.3

143 singlet∆E (eV): 4.06Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 7.69
87a 4.4478 103a 9.0243 2.69
87a 4.4478 104a 9.0746 7.85
88a 4.5103 103a 9.0243 6.23
88a 4.5103 104a 9.0746 15.48
89a 4.6361 104a 9.0746 4.12
89a 4.6361 105a 9.1990 16.91
90a 4.6692 103a 9.0243 1.24
90a 4.6692 105a 9.1990 1.84
91a 4.7680 103a 9.0243 2.56

144 singlet∆E (eV): 4.07Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 105a 9.1990 1.19
91a 4.7680 107a 9.4726 1.31
92a 5.1157 108a 9.6935 16.34
93a 5.2213 109a 9.7657 56.59
94a 5.7462 114a 10.4889 1.03
95a 5.7590 113a 10.3950 1.75
95a 5.7590 114a 10.4889 1.65
96a 5.7832 112a 10.2254 2.63
96a 5.7832 113a 10.3950 3.07
97a 6.0609 117a 10.6592 2.65

145 singlet∆E (eV): 4.08Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 1.62
87a 4.4478 104a 9.0746 1.23
88a 4.5103 104a 9.0746 2.23
90a 4.6692 105a 9.1990 1.99
90a 4.6692 106a 9.4549 1.4
90a 4.6692 107a 9.4726 4.07
91a 4.7680 107a 9.4726 2.51
92a 5.1157 108a 9.6935 2.16
93a 5.2213 109a 9.7657 5.8
94a 5.7462 112a 10.2254 3.14

146 singlet∆E (eV): 4.09Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 103a 9.0243 5.01
87a 4.4478 105a 9.1990 1.39
88a 4.5103 104a 9.0746 1.03
89a 4.6361 105a 9.1990 4.53
92a 5.1157 108a 9.6935 1.61
93a 5.2213 111a 10.0752 2.98
94a 5.7462 112a 10.2254 3.38
94a 5.7462 113a 10.3950 1.56
94a 5.7462 115a 10.4958 1.09
94a 5.7462 116a 10.5876 1.13

147 singlet∆E (eV): 4.09Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 107a 9.4726 1.46
90a 4.6692 105a 9.1990 4.73
90a 4.6692 106a 9.4549 7.27
90a 4.6692 107a 9.4726 29.03
91a 4.7680 106a 9.4549 5.73
91a 4.7680 107a 9.4726 21.94
94a 5.7462 113a 10.3950 1.31
95a 5.7590 112a 10.2254 2.11
96a 5.7832 112a 10.2254 4.9
96a 5.7832 113a 10.3950 6.05

148 singlet∆E (eV): 4.11Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 1.08
87a 4.4478 104a 9.0746 1.3
87a 4.4478 105a 9.1990 1.58
88a 4.5103 104a 9.0746 2.51
89a 4.6361 105a 9.1990 8.59
90a 4.6692 105a 9.1990 1.24
90a 4.6692 107a 9.4726 1.39
92a 5.1157 109a 9.7657 4.92
94a 5.7462 112a 10.2254 20.33
94a 5.7462 113a 10.3950 10.32

149 singlet∆E (eV): 4.11Osc. strength : 1.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 103a 9.0243 2.23
87a 4.4478 104a 9.0746 4.58
87a 4.4478 105a 9.1990 4.09
88a 4.5103 104a 9.0746 7.86
88a 4.5103 105a 9.1990 1.88
89a 4.6361 105a 9.1990 15.44
92a 5.1157 108a 9.6935 3.25
92a 5.1157 109a 9.7657 30.29
92a 5.1157 110a 9.8764 6.34
93a 5.2213 108a 9.6935 3.51

150 singlet∆E (eV): 4.12Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 103a 9.0243 1.07
87a 4.4478 104a 9.0746 5.76
87a 4.4478 105a 9.1990 3.58
88a 4.5103 104a 9.0746 6.96
88a 4.5103 105a 9.1990 4.57
89a 4.6361 105a 9.1990 8.55
92a 5.1157 108a 9.6935 2.81
92a 5.1157 109a 9.7657 22.57
92a 5.1157 110a 9.8764 4
93a 5.2213 108a 9.6935 3.19

151 singlet∆E (eV): 4.13Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 104a 9.0746 1.4
87a 4.4478 103a 9.0243 1.44
87a 4.4478 104a 9.0746 1.66
87a 4.4478 105a 9.1990 3.27
88a 4.5103 104a 9.0746 4.29
88a 4.5103 105a 9.1990 64.01
89a 4.6361 104a 9.0746 1.12
90a 4.6692 105a 9.1990 2.06
93a 5.2213 110a 9.8764 2.92
97a 6.0609 118a 10.8272 1.28

152 singlet∆E (eV): 4.15Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 105a 9.1990 2.24
92a 5.1157 108a 9.6935 2.11
92a 5.1157 109a 9.7657 16.47
92a 5.1157 110a 9.8764 1.08
93a 5.2213 109a 9.7657 2.47
93a 5.2213 110a 9.8764 55.65
94a 5.7462 115a 10.4958 1.73
95a 5.7590 113a 10.3950 4.68
97a 6.0609 119a 10.9015 1.04

153 singlet∆E (eV): 4.16Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 102a 8.8844 3.49
86a 4.3318 103a 9.0243 25.39
86a 4.3318 104a 9.0746 8.87
87a 4.4478 104a 9.0746 4.25
87a 4.4478 105a 9.1990 19.07
88a 4.5103 103a 9.0243 1.88
88a 4.5103 104a 9.0746 1.65
89a 4.6361 103a 9.0243 1.11
89a 4.6361 104a 9.0746 1.45
89a 4.6361 105a 9.1990 1.12

154 singlet∆E (eV): 4.17Osc. strength : 5.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.5103 104a 9.0746 1.7
90a 4.6692 107a 9.4726 1.37
94a 5.7462 112a 10.2254 2.06
94a 5.7462 113a 10.3950 2.01
94a 5.7462 114a 10.4889 2.58
94a 5.7462 116a 10.5876 1.52
95a 5.7590 113a 10.3950 9.56
95a 5.7590 114a 10.4889 19.16
95a 5.7590 115a 10.4958 11.09
95a 5.7590 116a 10.5876 1.55

155 singlet∆E (eV): 4.18Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 1.15
90a 4.6692 106a 9.4549 1.36
92a 5.1157 109a 9.7657 3.98
92a 5.1157 110a 9.8764 3.26
93a 5.2213 109a 9.7657 1.62
94a 5.7462 112a 10.2254 1.24
94a 5.7462 113a 10.3950 2.74
94a 5.7462 114a 10.4889 2.47
94a 5.7462 115a 10.4958 9.32
94a 5.7462 116a 10.5876 2.09

156 singlet∆E (eV): 4.18Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 1.04
87a 4.4478 104a 9.0746 2.9
87a 4.4478 105a 9.1990 5.19
88a 4.5103 104a 9.0746 2.14
89a 4.6361 104a 9.0746 3.27
89a 4.6361 105a 9.1990 1.82
89a 4.6361 106a 9.4549 2.67
89a 4.6361 107a 9.4726 6.73
90a 4.6692 106a 9.4549 1.55
91a 4.7680 106a 9.4549 47.01

157 singlet∆E (eV): 4.21Osc. strength : 5.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 104a 9.0746 1.85
88a 4.5103 107a 9.4726 1.19
89a 4.6361 106a 9.4549 11.22
89a 4.6361 107a 9.4726 22.31
90a 4.6692 106a 9.4549 1.52
91a 4.7680 107a 9.4726 1.08
92a 5.1157 110a 9.8764 8.92
93a 5.2213 110a 9.8764 1.69
94a 5.7462 113a 10.3950 3.4
94a 5.7462 115a 10.4958 8.61

158 singlet∆E (eV): 4.21Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 104a 9.0746 3.59
87a 4.4478 103a 9.0243 14.38
87a 4.4478 104a 9.0746 24.62
87a 4.4478 105a 9.1990 12.78
88a 4.5103 103a 9.0243 10.08
88a 4.5103 104a 9.0746 18.52
88a 4.5103 105a 9.1990 3.74
92a 5.1157 110a 9.8764 1.07
96a 5.7832 115a 10.4958 1.33
97a 6.0609 118a 10.8272 1.21

159 singlet∆E (eV): 4.22Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 105a 9.1990 2.07
89a 4.6361 106a 9.4549 1.61
89a 4.6361 107a 9.4726 6.23
91a 4.7680 106a 9.4549 4.02
92a 5.1157 109a 9.7657 4.8
92a 5.1157 110a 9.8764 32.42
93a 5.2213 110a 9.8764 4.45
95a 5.7590 115a 10.4958 1.69
96a 5.7832 113a 10.3950 2.21
96a 5.7832 114a 10.4889 7.24

160 singlet∆E (eV): 4.22Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 1.26
87a 4.4478 104a 9.0746 4.01
87a 4.4478 105a 9.1990 2.26
88a 4.5103 105a 9.1990 1.08
90a 4.6692 107a 9.4726 1.9
92a 5.1157 109a 9.7657 1.8
92a 5.1157 110a 9.8764 20.17
93a 5.2213 110a 9.8764 2.11
94a 5.7462 116a 10.5876 2.5
95a 5.7590 113a 10.3950 5.23

161 singlet∆E (eV): 4.23Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 2.05
87a 4.4478 104a 9.0746 4.5
87a 4.4478 105a 9.1990 3.29
89a 4.6361 106a 9.4549 3.49
89a 4.6361 107a 9.4726 10.35
90a 4.6692 106a 9.4549 10.32
90a 4.6692 107a 9.4726 2.57
91a 4.7680 106a 9.4549 1.23
93a 5.2213 111a 10.0752 1.34
94a 5.7462 115a 10.4958 2.71

162 singlet∆E (eV): 4.23Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 4.84
86a 4.3318 105a 9.1990 1.96
87a 4.4478 104a 9.0746 1.39
87a 4.4478 105a 9.1990 6.65
88a 4.5103 104a 9.0746 2.28
88a 4.5103 105a 9.1990 2.35
89a 4.6361 107a 9.4726 2.26
90a 4.6692 107a 9.4726 1.46
91a 4.7680 106a 9.4549 1.04
92a 5.1157 109a 9.7657 1.21

163 singlet∆E (eV): 4.24Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 8.37
86a 4.3318 105a 9.1990 3.62
86a 4.3318 107a 9.4726 1.31
87a 4.4478 104a 9.0746 2.96
87a 4.4478 105a 9.1990 11.41
89a 4.6361 106a 9.4549 4.48
89a 4.6361 107a 9.4726 10.74
90a 4.6692 106a 9.4549 3.63
92a 5.1157 110a 9.8764 1.13
93a 5.2213 111a 10.0752 1.91

164 singlet∆E (eV): 4.25Osc. strength : 8.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 107a 9.4726 3.33
90a 4.6692 106a 9.4549 19.24
90a 4.6692 107a 9.4726 3.66
91a 4.7680 106a 9.4549 2.12
92a 5.1157 110a 9.8764 2.9
93a 5.2213 110a 9.8764 1.25
94a 5.7462 113a 10.3950 4.59
94a 5.7462 115a 10.4958 2.2
94a 5.7462 117a 10.6592 1.71
95a 5.7590 117a 10.6592 6.91

165 singlet∆E (eV): 4.25Osc. strength : 8.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 9.06
86a 4.3318 105a 9.1990 4.82
86a 4.3318 107a 9.4726 1.2
87a 4.4478 104a 9.0746 4.16
87a 4.4478 105a 9.1990 2.21
89a 4.6361 107a 9.4726 1.58
90a 4.6692 106a 9.4549 26.98
90a 4.6692 107a 9.4726 6.2
91a 4.7680 106a 9.4549 1.3
93a 5.2213 111a 10.0752 1.26

166 singlet∆E (eV): 4.27Osc. strength : 3.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.1157 111a 10.0752 1.98
93a 5.2213 111a 10.0752 7.18
94a 5.7462 113a 10.3950 22.75
94a 5.7462 114a 10.4889 16.03
94a 5.7462 115a 10.4958 6.33
94a 5.7462 116a 10.5876 8.22
94a 5.7462 118a 10.8272 2.03
95a 5.7590 113a 10.3950 8.71
95a 5.7590 114a 10.4889 4.06
95a 5.7590 116a 10.5876 1.36

167 singlet∆E (eV): 4.28Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 1.94
92a 5.1157 111a 10.0752 14.34
92a 5.1157 115a 10.4958 1.08
93a 5.2213 111a 10.0752 37.11
93a 5.2213 113a 10.3950 1.5
93a 5.2213 115a 10.4958 1.19
94a 5.7462 113a 10.3950 1.85
94a 5.7462 114a 10.4889 2.64
94a 5.7462 116a 10.5876 7.92
94a 5.7462 118a 10.8272 1.1

168 singlet∆E (eV): 4.31Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 104a 9.0746 15.67
86a 4.3318 105a 9.1990 3.22
87a 4.4478 103a 9.0243 3.59
87a 4.4478 105a 9.1990 3.7
88a 4.5103 103a 9.0243 1.01
88a 4.5103 105a 9.1990 1.18
88a 4.5103 106a 9.4549 1.67
88a 4.5103 107a 9.4726 4.93
89a 4.6361 106a 9.4549 13.97
89a 4.6361 107a 9.4726 10.07

169 singlet∆E (eV): 4.31Osc. strength : 9.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 2.02
86a 4.3318 104a 9.0746 23.01
87a 4.4478 104a 9.0746 3.79
87a 4.4478 106a 9.4549 2.34
88a 4.5103 106a 9.4549 3.34
89a 4.6361 103a 9.0243 2.1
89a 4.6361 106a 9.4549 31.62
89a 4.6361 107a 9.4726 11.45
91a 4.7680 108a 9.6935 3.43
95a 5.7590 115a 10.4958 1.51

170 singlet∆E (eV): 4.32Osc. strength : 8.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 104a 9.0746 7.25
86a 4.3318 105a 9.1990 3.08
86a 4.3318 107a 9.4726 1.05
88a 4.5103 106a 9.4549 3.25
88a 4.5103 107a 9.4726 19.41
89a 4.6361 107a 9.4726 1.91
90a 4.6692 108a 9.6935 1.17
92a 5.1157 111a 10.0752 3.11
93a 5.2213 116a 10.5876 1.66
95a 5.7590 113a 10.3950 1.19

171 singlet∆E (eV): 4.32Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 5.35
86a 4.3318 104a 9.0746 17
86a 4.3318 105a 9.1990 2.84
86a 4.3318 107a 9.4726 1.05
87a 4.4478 103a 9.0243 1.91
88a 4.5103 106a 9.4549 5.62
88a 4.5103 107a 9.4726 33.69
89a 4.6361 106a 9.4549 9.77
90a 4.6692 106a 9.4549 2.16
91a 4.7680 106a 9.4549 1.32

172 singlet∆E (eV): 4.34Osc. strength : 4.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 105a 9.1990 2.23
91a 4.7680 108a 9.6935 1.09
94a 5.7462 117a 10.6592 1.2
95a 5.7590 116a 10.5876 7.92
95a 5.7590 117a 10.6592 1.24
96a 5.7832 113a 10.3950 1.94
96a 5.7832 114a 10.4889 8.08
96a 5.7832 115a 10.4958 14.78
96a 5.7832 116a 10.5876 3.82
96a 5.7832 117a 10.6592 21.02

173 singlet∆E (eV): 4.34Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 1.25
86a 4.3318 105a 9.1990 9.39
87a 4.4478 107a 9.4726 1.84
88a 4.5103 107a 9.4726 2.28
89a 4.6361 106a 9.4549 1.52
94a 5.7462 114a 10.4889 3.81
94a 5.7462 115a 10.4958 14.08
94a 5.7462 116a 10.5876 8.59
94a 5.7462 117a 10.6592 23.39
94a 5.7462 118a 10.8272 10.04

174 singlet∆E (eV): 4.34Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 103a 9.0243 6.21
86a 4.3318 105a 9.1990 46.94
86a 4.3318 107a 9.4726 2.05
87a 4.4478 104a 9.0746 2.4
88a 4.5103 106a 9.4549 3.1
88a 4.5103 107a 9.4726 5.25
91a 4.7680 108a 9.6935 2.85
94a 5.7462 114a 10.4889 1.41
94a 5.7462 115a 10.4958 2.87
94a 5.7462 116a 10.5876 1.47

175 singlet∆E (eV): 4.35Osc. strength : 4.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 105a 9.1990 2.55
88a 4.5103 107a 9.4726 1.73
91a 4.7680 108a 9.6935 8.06
93a 5.2213 111a 10.0752 2.95
94a 5.7462 117a 10.6592 2.65
95a 5.7590 116a 10.5876 2.87
95a 5.7590 117a 10.6592 19.04
96a 5.7832 115a 10.4958 2.55
96a 5.7832 116a 10.5876 5.97
97a 6.0609 117a 10.6592 1.1

176 singlet∆E (eV): 4.37Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 105a 9.1990 2.18
86a 4.3318 107a 9.4726 2.27
87a 4.4478 106a 9.4549 14.33
87a 4.4478 107a 9.4726 56.04
88a 4.5103 107a 9.4726 1.22
91a 4.7680 108a 9.6935 3.25
92a 5.1157 111a 10.0752 2.74
93a 5.2213 111a 10.0752 1.25
94a 5.7462 115a 10.4958 1.02
97a 6.0609 120a 11.0083 1.96

177 singlet∆E (eV): 4.37Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.2728 99a 7.0482 6.26
86a 4.3318 104a 9.0746 1.36
86a 4.3318 105a 9.1990 1.24
87a 4.4478 107a 9.4726 1.8
89a 4.6361 106a 9.4549 1.32
89a 4.6361 107a 9.4726 1.08
91a 4.7680 108a 9.6935 62.51
94a 5.7462 117a 10.6592 1.11
95a 5.7590 117a 10.6592 5.29
96a 5.7832 116a 10.5876 1

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.2728 99a 7.0482 89.77
87a 4.4478 107a 9.4726 1.2
91a 4.7680 108a 9.6935 3.52

179 singlet∆E (eV): 4.38Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 106a 9.4549 1.4
87a 4.4478 107a 9.4726 4.07
89a 4.6361 108a 9.6935 1.8
90a 4.6692 108a 9.6935 1.24
91a 4.7680 109a 9.7657 1.16
92a 5.1157 111a 10.0752 8.76
93a 5.2213 111a 10.0752 2.88
94a 5.7462 114a 10.4889 1.45
94a 5.7462 116a 10.5876 1.1
95a 5.7590 114a 10.4889 9.21

180 singlet∆E (eV): 4.40Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.2728 99a 7.0482 1.78
88a 4.5103 106a 9.4549 1.9
90a 4.6692 108a 9.6935 3.59
92a 5.1157 111a 10.0752 42.67
93a 5.2213 111a 10.0752 17.86
93a 5.2213 113a 10.3950 2.19
93a 5.2213 114a 10.4889 1.49
95a 5.7590 116a 10.5876 1.33
95a 5.7590 117a 10.6592 1.31
95a 5.7590 119a 10.9015 3.44

181 singlet∆E (eV): 4.41Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 100a 8.5097 52.04
85a 3.5835 103a 9.0243 1.03
86a 4.3318 104a 9.0746 1.47
86a 4.3318 106a 9.4549 1.15
87a 4.4478 106a 9.4549 3.07
87a 4.4478 107a 9.4726 1.12
88a 4.5103 106a 9.4549 9.51
88a 4.5103 108a 9.6935 1.03
90a 4.6692 108a 9.6935 5.36
91a 4.7680 109a 9.7657 2.07

182 singlet∆E (eV): 4.42Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 100a 8.5097 4.66
86a 4.3318 103a 9.0243 1.14
88a 4.5103 108a 9.6935 1.06
89a 4.6361 108a 9.6935 1.33
90a 4.6692 108a 9.6935 59.94
90a 4.6692 109a 9.7657 10.64
90a 4.6692 110a 9.8764 1.85
90a 4.6692 111a 10.0752 1.25
91a 4.7680 108a 9.6935 1.15
97a 6.0609 121a 11.0857 2.12

183 singlet∆E (eV): 4.43Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 100a 8.5097 24.72
87a 4.4478 107a 9.4726 1.57
88a 4.5103 106a 9.4549 26.01
88a 4.5103 107a 9.4726 6.74
88a 4.5103 108a 9.6935 1.27
89a 4.6361 106a 9.4549 1.22
91a 4.7680 109a 9.7657 6.16
91a 4.7680 110a 9.8764 1.04
93a 5.2213 113a 10.3950 1.64
95a 5.7590 119a 10.9015 1.05

184 singlet∆E (eV): 4.43Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 100a 8.5097 1.31
87a 4.4478 106a 9.4549 3.49
88a 4.5103 106a 9.4549 3.45
89a 4.6361 108a 9.6935 3.11
91a 4.7680 109a 9.7657 15.53
91a 4.7680 110a 9.8764 3.42
92a 5.1157 111a 10.0752 1.23
92a 5.1157 112a 10.2254 1.27
93a 5.2213 112a 10.2254 2.7
93a 5.2213 113a 10.3950 7.25

185 singlet∆E (eV): 4.45Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 105a 9.1990 2.22
86a 4.3318 106a 9.4549 1.94
86a 4.3318 107a 9.4726 11.22
87a 4.4478 107a 9.4726 3.45
88a 4.5103 106a 9.4549 15.35
88a 4.5103 107a 9.4726 1.95
88a 4.5103 108a 9.6935 2.03
89a 4.6361 108a 9.6935 8.4
89a 4.6361 109a 9.7657 1.25
89a 4.6361 110a 9.8764 1.71

186 singlet∆E (eV): 4.46Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 100a 8.5097 1.64
86a 4.3318 105a 9.1990 2.83
86a 4.3318 106a 9.4549 6.43
86a 4.3318 107a 9.4726 30.49
88a 4.5103 106a 9.4549 1.76
88a 4.5103 107a 9.4726 1.86
89a 4.6361 108a 9.6935 2.1
93a 5.2213 112a 10.2254 3.55
94a 5.7462 120a 11.0083 1.06
95a 5.7590 116a 10.5876 2.18

187 singlet∆E (eV): 4.46Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.3318 105a 9.1990 1.34
86a 4.3318 106a 9.4549 4.54
86a 4.3318 107a 9.4726 21.41
88a 4.5103 106a 9.4549 5.16
88a 4.5103 107a 9.4726 5.5
91a 4.7680 109a 9.7657 2.62
93a 5.2213 117a 10.6592 1.15
94a 5.7462 117a 10.6592 1.06
95a 5.7590 116a 10.5876 5.57
95a 5.7590 117a 10.6592 6.42

188 singlet∆E (eV): 4.48Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 100a 8.5097 2.4
87a 4.4478 106a 9.4549 6.53
87a 4.4478 107a 9.4726 1.19
87a 4.4478 108a 9.6935 2.77
87a 4.4478 110a 9.8764 1.37
89a 4.6361 108a 9.6935 7.47
89a 4.6361 109a 9.7657 1.33
90a 4.6692 109a 9.7657 1.88
91a 4.7680 109a 9.7657 8.56
94a 5.7462 114a 10.4889 7.93

189 singlet∆E (eV): 4.48Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 100a 8.5097 1.88
87a 4.4478 106a 9.4549 5.5
87a 4.4478 107a 9.4726 1.02
87a 4.4478 108a 9.6935 2.29
87a 4.4478 110a 9.8764 1.15
89a 4.6361 108a 9.6935 10.11
89a 4.6361 109a 9.7657 1.45
89a 4.6361 110a 9.8764 1.13
90a 4.6692 108a 9.6935 2.43
90a 4.6692 109a 9.7657 2.09

190 singlet∆E (eV): 4.49Osc. strength : 2.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.6361 108a 9.6935 2.39
92a 5.1157 111a 10.0752 1.16
92a 5.1157 112a 10.2254 3.41
93a 5.2213 112a 10.2254 46.4
93a 5.2213 113a 10.3950 5.03
94a 5.7462 116a 10.5876 1.31
95a 5.7590 118a 10.8272 4.18
95a 5.7590 119a 10.9015 1.32
95a 5.7590 120a 11.0083 1.95
96a 5.7832 116a 10.5876 3.24

191 singlet∆E (eV): 4.50Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 106a 9.4549 1.65
89a 4.6361 108a 9.6935 1.12
93a 5.2213 112a 10.2254 3.68
94a 5.7462 119a 10.9015 1.21
95a 5.7590 116a 10.5876 5.58
95a 5.7590 119a 10.9015 1.36
96a 5.7832 116a 10.5876 22.64
96a 5.7832 117a 10.6592 6.18
96a 5.7832 118a 10.8272 17.9
96a 5.7832 119a 10.9015 9.15

192 singlet∆E (eV): 4.51Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 106a 9.4549 40.67
87a 4.4478 107a 9.4726 10.35
87a 4.4478 109a 9.7657 1.19
88a 4.5103 106a 9.4549 6.51
89a 4.6361 108a 9.6935 15.37
89a 4.6361 109a 9.7657 2.67
91a 4.7680 109a 9.7657 6.24
95a 5.7590 120a 11.0083 1.23

193 singlet∆E (eV): 4.52Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 100a 8.5097 1.7
84a 3.3835 100a 8.5097 5.49
87a 4.4478 106a 9.4549 2.1
90a 4.6692 109a 9.7657 4.45
92a 5.1157 113a 10.3950 2.32
93a 5.2213 112a 10.2254 16.78
94a 5.7462 116a 10.5876 1.26
95a 5.7590 117a 10.6592 4.58
95a 5.7590 118a 10.8272 10.32
95a 5.7590 120a 11.0083 3.39

194 singlet∆E (eV): 4.53Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 100a 8.5097 6.49
84a 3.3835 100a 8.5097 21.93
89a 4.6361 108a 9.6935 1.03
90a 4.6692 108a 9.6935 5.6
90a 4.6692 109a 9.7657 31.48
92a 5.1157 112a 10.2254 1.15
94a 5.7462 116a 10.5876 2.44
94a 5.7462 119a 10.9015 1.38
95a 5.7590 117a 10.6592 1.09
95a 5.7590 118a 10.8272 5.58

195 singlet∆E (eV): 4.54Osc. strength : 9.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 100a 8.5097 10.78
84a 3.3835 100a 8.5097 32.78
88a 4.5103 109a 9.7657 1.35
90a 4.6692 108a 9.6935 1.54
90a 4.6692 109a 9.7657 19.94
91a 4.7680 109a 9.7657 2.31
92a 5.1157 112a 10.2254 9.77
92a 5.1157 113a 10.3950 1.2
93a 5.2213 112a 10.2254 1.63
93a 5.2213 113a 10.3950 1.05

196 singlet∆E (eV): 4.55Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.2685 100a 8.5097 1.13
84a 3.3835 100a 8.5097 3.87
88a 4.5103 108a 9.6935 1.32
89a 4.6361 108a 9.6935 2.49
90a 4.6692 108a 9.6935 3.77
90a 4.6692 109a 9.7657 11.22
92a 5.1157 111a 10.0752 2.5
92a 5.1157 112a 10.2254 9.59
93a 5.2213 112a 10.2254 2.65
93a 5.2213 113a 10.3950 7.57

197 singlet∆E (eV): 4.57Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.4478 108a 9.6935 1.43
88a 4.5103 108a 9.6935 9.3
88a 4.5103 109a 9.7657 1.95
89a 4.6361 108a 9.6935 6.47
89a 4.6361 109a 9.7657 2.34
91a 4.7680 109a 9.7657 1.69
91a 4.7680 110a 9.8764 9.35
93a 5.2213 112a 10.2254 2.7
93a 5.2213 113a 10.3950 1.38
93a 5.2213 117a 10.6592 1.42

198 singlet∆E (eV): 4.57Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 101a 8.7230 2.08
86a 4.3318 106a 9.4549 1.79
87a 4.4478 108a 9.6935 2.45
88a 4.5103 108a 9.6935 13.77
88a 4.5103 109a 9.7657 2.89
88a 4.5103 110a 9.8764 1.57
89a 4.6361 108a 9.6935 13.32
89a 4.6361 109a 9.7657 2.99
90a 4.6692 109a 9.7657 1.29
91a 4.7680 110a 9.8764 3.99

199 singlet∆E (eV): 4.58Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 101a 8.7230 2.22
87a 4.4478 108a 9.6935 4.58
87a 4.4478 109a 9.7657 1.12
88a 4.5103 108a 9.6935 1.4
90a 4.6692 109a 9.7657 1.51
91a 4.7680 109a 9.7657 6.67
91a 4.7680 110a 9.8764 30.33
92a 5.1157 112a 10.2254 10.97
92a 5.1157 113a 10.3950 1.5
93a 5.2213 115a 10.4958 1.88

200 singlet∆E (eV): 4.58Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.5835 101a 8.7230 12.76
86a 4.3318 106a 9.4549 2.41
87a 4.4478 106a 9.4549 2.11
87a 4.4478 108a 9.6935 3.61
88a 4.5103 108a 9.6935 3.19
90a 4.6692 111a 10.0752 1.08
91a 4.7680 109a 9.7657 1.24
91a 4.7680 110a 9.8764 13.97
92a 5.1157 112a 10.2254 11.65
92a 5.1157 113a 10.3950 1.07

Final results

Total Energy -2172.14724476 Eh
Final Single Point Energy -2172.19409266
Nuclear Repulsion 2439.58216042 Eh

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