GENERAL INFO

Title: /Principal_dataset/3e 3e-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328797
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H12N6O2S2
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 1.766325
S2 C20 1.766441
C3 H38 1.096821
C3 H36 1.094019
C3 H37 1.096480
C3 C11 1.497848
N4 H28 1.031318
N4 C23 1.382410
N4 H27 1.007792
N5 H29 1.036438
N5 C17 1.370192
N5 H30 1.007077
O6 C26 1.264389
O7 C16 1.268885
C8 C12 1.518838
C8 H31 1.098455
C8 C15 1.516412
C8 C25 1.518850
C9 C11 1.392934
C9 C10 1.386981
C9 H32 1.088604
C10 C12 1.392974
C10 H33 1.084677
C11 C13 1.391358
C12 C14 1.393941
C13 C14 1.388427
C13 H34 1.088870
C14 H35 1.084532
C15 C16 1.443362
C15 C17 1.399310
C16 N18 1.361709
C17 N19 1.340095
N18 C20 1.331836
N19 C20 1.347989
N21 C23 1.336521
N21 C22 1.350441
C22 N24 1.329197
C23 C25 1.399770
N24 C26 1.364921
C25 C26 1.440464

Total SCF energy

Value Units
Total Energy -1890.71285115 Eh
Nuclear Repulsion 2538.14491637 Eh
Electronic Energy -4428.85776752 Eh
One Electron Energy -7722.51806387 Eh
Two Electron Energy 3293.66029635 Eh
Potential Energy -3774.59992476 Eh
Kinetic Energy 1883.88707361 Eh
Virial Ratio 2.00362324

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 8.83157 -9.45533 -0.62376
y 3.03413 -4.04431 -1.01018
z 26.13945 -27.11405 -0.97461
μ [Debye] 3.90429

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 -69.483402 0.00 0 0.0000
1 singlet -69.469019 .39 3157 3168.001 8.26E-05 -8.31E-02 -7.59E-03 -4.05E-02 9.28E-02
2 singlet -69.468684 .40 3230 3095.722 6.33E-06 1.25E-02 9.23E-03 -2.00E-02 2.54E-02
3 singlet -69.456484 .73 5908 1692.668 1.03E-01 -2.01 6.06E-01 1.15 2.40
4 singlet -69.452075 .85 6875 1454.477 2.34E-01 -7.69E-01 -3.23 -3.56E-01 3.34
5 singlet -69.448607 .95 7636 1309.515 3.67E-01 3.66 -5.29E-01 -1.45 3.98
6 singlet -69.442516 1.11 8973 1114.430 1.15 -2.50 -7.21E-01 -5.95 6.50
7 singlet -69.442136 1.12 9057 1104.155 5.16E-01 1.11 2.92E-01 4.17 4.33
8 singlet -69.439972 1.18 9532 1049.143 1.58E-01 -9.48E-01 -5.31E-01 -2.07 2.34
9 singlet -69.434762 1.32 10675 936.761 3.60E-01 1.20 3.60E-01 3.08 3.33
10 singlet -69.433630 1.35 10924 915.451 2.36E-02 1.88E-01 1.37E-01 8.11E-01 8.43E-01
11 singlet -69.433517 1.36 10948 913.377 1.40E-01 1.07 9.10E-02 1.75 2.05
12 singlet -69.433213 1.37 11015 907.847 4.57E-02 2.79E-01 1.64E-01 1.12 1.16
13 singlet -69.432723 1.38 11123 899.072 8.98E-01 1.78 6.36E-01 4.79 5.15
14 singlet -69.429945 1.45 11732 852.350 9.53E-02 -5.00E-01 -1.93E-01 -1.54 1.63
15 singlet -69.429188 1.48 11899 840.444 2.20E-02 3.24E-01 7.26E-02 7.07E-01 7.81E-01
16 singlet -69.428951 1.48 11951 836.787 1.33E-02 5.97E-01 1.33E-02 1.09E-01 6.07E-01
17 singlet -69.428471 1.49 12056 829.479 9.69E-03 1.38E-01 8.92E-02 4.87E-01 5.14E-01
18 singlet -69.426781 1.54 12427 804.715 1.52E-02 -3.29E-01 -1.20E-01 -5.29E-01 6.34E-01
19 singlet -69.422494 1.66 13368 748.080 3.24E-02 -8.68E-01 9.51E-02 1.84E-01 8.93E-01
20 singlet -69.418170 1.78 14317 698.488 4.04E-03 -4.72E-02 -6.95E-02 2.93E-01 3.04E-01
21 singlet -69.418084 1.78 14336 697.572 7.66E-04 -7.00E-03 7.29E-02 -1.10E-01 1.32E-01
22 singlet -69.417257 1.80 14517 688.855 1.02E-01 9.49E-01 1.42E-01 1.18 1.52
23 singlet -69.415624 1.84 14876 672.249 1.64E-03 -1.00E-01 -1.38E-02 -1.61E-01 1.90E-01
24 singlet -69.411260 1.96 15833 631.591 1.27E-04 1.94E-02 1.87E-02 -4.38E-02 5.14E-02
25 singlet -69.410844 1.97 15925 627.966 6.41E-03 -1.52E-01 -9.58E-02 -3.16E-01 3.64E-01
26 singlet -69.410138 1.99 16079 621.917 1.68E-02 2.37E-01 2.01E-02 5.36E-01 5.87E-01
27 singlet -69.409684 2.01 16179 618.088 7.27E-04 2.62E-02 4.91E-03 1.18E-01 1.21E-01
28 singlet -69.409108 2.02 16305 613.297 6.09E-04 -1.73E-02 2.17E-02 -1.07E-01 1.10E-01
29 singlet -69.407526 2.06 16653 600.503 2.78E-03 1.93E-01 6.81E-02 1.14E-01 2.34E-01
30 singlet -69.405594 2.12 17077 585.593 1.16E-03 -1.34E-02 -4.46E-02 -1.42E-01 1.50E-01
31 singlet -69.399875 2.27 18332 545.503 9.58E-03 -1.46E-01 2.22E-01 3.17E-01 4.14E-01
32 singlet -69.398072 2.32 18728 533.972 1.75E-04 -3.50E-02 1.12E-02 -4.17E-02 5.55E-02
33 singlet -69.395119 2.40 19376 516.114 4.90E-05 3.33E-03 9.89E-04 2.86E-02 2.88E-02
34 singlet -69.394870 2.41 19430 514.661 1.10E-02 -2.89E-02 -4.29E-01 4.29E-02 4.32E-01
35 singlet -69.394405 2.42 19532 511.973 4.99E-02 3.95E-01 -2.44E-02 8.27E-01 9.17E-01
36 singlet -69.393900 2.44 19643 509.085 1.12E-02 1.64E-01 5.65E-02 3.97E-01 4.34E-01
37 singlet -69.392826 2.46 19879 503.047 2.97E-02 -1.00E-01 -1.21E-01 -6.84E-01 7.02E-01
38 singlet -69.392383 2.48 19976 500.599 7.64E-04 6.17E-03 1.02E-01 4.63E-02 1.12E-01
39 singlet -69.392100 2.48 20038 499.045 4.27E-03 -2.69E-03 2.28E-01 -1.33E-01 2.65E-01
40 singlet -69.391617 2.50 20144 496.419 2.37E-02 -1.75E-01 -5.96E-01 3.10E-02 6.22E-01
41 singlet -69.391159 2.51 20245 493.955 2.30E-03 -1.26E-01 -1.04E-02 -1.46E-01 1.93E-01
42 singlet -69.390803 2.52 20323 492.059 2.06E-02 -1.42E-01 1.21E-01 5.47E-01 5.78E-01
43 singlet -69.390412 2.53 20409 489.988 1.21E-02 -1.92E-01 2.43E-01 3.15E-01 4.42E-01
44 singlet -69.390049 2.54 20489 488.082 1.36E-04 -2.53E-02 1.59E-02 -3.60E-02 4.69E-02
45 singlet -69.389200 2.56 20675 483.686 2.10E-03 -1.62E-02 -1.62E-01 8.28E-02 1.83E-01
46 singlet -69.389135 2.57 20689 483.349 5.58E-04 6.76E-02 7.08E-03 -6.52E-02 9.42E-02
47 singlet -69.388791 2.57 20765 481.594 3.67E-03 1.95E-01 -1.40E-01 5.21E-03 2.41E-01
48 singlet -69.388197 2.59 20895 478.589 7.87E-04 -7.81E-03 -2.77E-02 -1.07E-01 1.11E-01
49 singlet -69.387412 2.61 21067 474.677 9.80E-03 -3.89E-01 -2.10E-02 3.16E-02 3.91E-01
50 singlet -69.387370 2.61 21076 474.467 1.98E-02 -4.46E-02 -5.08E-01 -2.23E-01 5.56E-01
51 singlet -69.386517 2.64 21264 470.290 2.64E-04 3.10E-02 4.32E-02 -3.53E-02 6.39E-02
52 singlet -69.385659 2.66 21452 466.162 2.40E-03 8.40E-02 1.62E-01 -5.82E-02 1.92E-01
53 singlet -69.385639 2.66 21456 466.067 6.68E-03 2.12E-01 1.60E-01 -1.77E-01 3.20E-01
54 singlet -69.385456 2.67 21497 465.195 3.37E-04 5.91E-02 4.05E-02 4.89E-03 7.19E-02
55 singlet -69.384722 2.69 21658 461.737 7.72E-04 -4.81E-02 1.40E-02 -9.60E-02 1.08E-01
56 singlet -69.384496 2.69 21707 460.680 2.25E-02 1.28E-01 2.97E-01 4.86E-01 5.84E-01
57 singlet -69.384038 2.70 21808 458.555 3.75E-04 5.41E-02 -1.95E-02 4.84E-02 7.52E-02
58 singlet -69.381692 2.77 22323 447.980 3.58E-04 -6.61E-02 -2.63E-02 -1.45E-02 7.27E-02
59 singlet -69.381671 2.77 22327 447.889 3.00E-03 -3.20E-02 -1.64E-01 1.27E-01 2.10E-01
60 singlet -69.381075 2.78 22458 445.279 5.21E-03 8.66E-02 4.60E-02 2.58E-01 2.76E-01
61 singlet -69.380666 2.80 22548 443.505 8.17E-04 -4.01E-02 3.45E-02 -9.55E-02 1.09E-01
62 singlet -69.378068 2.87 23118 432.566 1.59E-02 -4.71E-01 3.63E-02 5.63E-02 4.76E-01
63 singlet -69.377624 2.88 23216 430.750 1.89E-02 -1.89E-02 -3.54E-01 -3.77E-01 5.18E-01
64 singlet -69.377342 2.89 23277 429.604 6.95E-03 2.87E-01 -6.14E-02 -1.10E-01 3.13E-01
65 singlet -69.376464 2.91 23470 426.079 5.53E-04 2.46E-03 -8.55E-02 -2.09E-02 8.81E-02
66 singlet -69.375224 2.94 23742 421.194 6.77E-03 -4.63E-02 2.75E-02 3.01E-01 3.06E-01
67 singlet -69.374826 2.95 23830 419.649 5.76E-03 1.69E-01 1.29E-01 1.84E-01 2.82E-01
68 singlet -69.373896 2.98 24034 416.087 3.09E-02 -2.19E-01 1.16E-03 -6.13E-01 6.51E-01
69 singlet -69.373003 3.00 24230 412.721 2.40E-03 3.52E-02 -4.91E-02 -1.70E-01 1.80E-01
70 singlet -69.372432 3.02 24355 410.598 5.57E-02 -5.58E-01 4.47E-02 -6.63E-01 8.68E-01
71 singlet -69.371629 3.04 24531 407.647 3.47E-04 6.18E-02 -5.72E-03 -2.84E-02 6.82E-02
72 singlet -69.370621 3.07 24753 404.002 8.41E-04 8.92E-02 -5.25E-02 2.18E-02 1.05E-01
73 singlet -69.369630 3.10 24970 400.483 1.27E-03 -1.32E-02 -1.28E-01 -9.83E-03 1.29E-01
74 singlet -69.369183 3.11 25068 398.919 1.28E-04 -3.65E-02 -8.92E-03 1.64E-02 4.09E-02
75 singlet -69.367688 3.15 25396 393.764 1.10E-04 3.40E-04 -3.32E-02 -1.80E-02 3.78E-02
76 singlet -69.366594 3.18 25636 390.076 1.56E-04 -1.53E-02 3.77E-02 -1.88E-02 4.49E-02
77 singlet -69.366379 3.18 25683 389.359 2.36E-03 -7.90E-02 -4.43E-02 -1.48E-01 1.73E-01
78 singlet -69.365994 3.19 25768 388.083 4.18E-03 -1.08E-01 1.62E-01 1.22E-01 2.31E-01
79 singlet -69.365607 3.21 25853 386.808 2.25E-04 -2.99E-02 4.28E-02 -1.15E-02 5.35E-02
80 singlet -69.365547 3.21 25866 386.609 9.54E-05 2.93E-02 -1.76E-02 -6.68E-03 3.49E-02
81 singlet -69.365042 3.22 25977 384.960 3.11E-04 -1.81E-02 5.73E-02 -1.79E-02 6.28E-02
82 singlet -69.364757 3.23 26039 384.038 2.34E-03 -1.33E-01 8.75E-02 -6.44E-02 1.72E-01
83 singlet -69.363812 3.25 26247 381.003 2.69E-04 5.23E-03 2.29E-02 5.31E-02 5.80E-02
84 singlet -69.363543 3.26 26306 380.147 7.95E-04 4.18E-02 -3.28E-02 -8.44E-02 9.97E-02
85 singlet -69.363162 3.27 26390 378.941 5.40E-03 -7.79E-03 9.43E-02 2.41E-01 2.59E-01
86 singlet -69.362437 3.29 26549 376.671 4.94E-03 6.52E-02 -9.10E-02 -2.20E-01 2.47E-01
87 singlet -69.362061 3.30 26631 375.504 4.68E-04 1.15E-02 3.79E-02 6.49E-02 7.61E-02
88 singlet -69.361928 3.31 26660 375.094 1.60E-03 -9.30E-02 -5.15E-02 -9.22E-02 1.40E-01
89 singlet -69.361817 3.31 26685 374.751 2.59E-04 -3.57E-02 -3.20E-02 -2.97E-02 5.65E-02
90 singlet -69.360149 3.35 27051 369.678 1.46E-03 5.18E-02 -5.21E-03 1.22E-01 1.33E-01
91 singlet -69.358815 3.39 27344 365.719 3.40E-04 4.92E-02 -8.81E-03 -3.99E-02 6.40E-02
92 singlet -69.358453 3.40 27423 364.661 7.14E-04 5.57E-02 7.59E-03 7.35E-02 9.26E-02
93 singlet -69.358180 3.41 27483 363.867 1.22E-03 2.11E-02 -5.12E-02 -1.07E-01 1.21E-01
94 singlet -69.358016 3.41 27519 363.389 1.21E-03 4.11E-02 -1.01E-02 -1.12E-01 1.20E-01
95 singlet -69.357647 3.42 27600 362.324 7.53E-04 -1.82E-02 8.37E-02 -4.03E-02 9.47E-02
96 singlet -69.356676 3.45 27813 359.548 1.49E-02 1.21E-01 3.67E-01 -1.65E-01 4.21E-01
97 singlet -69.354704 3.50 28246 354.038 7.67E-04 -6.70E-04 2.75E-02 -9.04E-02 9.46E-02
98 singlet -69.354562 3.51 28277 353.647 1.99E-03 -2.12E-02 1.48E-01 2.54E-02 1.52E-01
99 singlet -69.354366 3.51 28320 353.111 4.08E-03 -8.13E-03 9.19E-02 -1.97E-01 2.17E-01
100 singlet -69.354118 3.52 28374 352.434 1.31E-02 -2.32E-01 8.21E-02 -3.03E-01 3.91E-01
101 singlet -69.353987 3.52 28403 352.077 7.81E-04 -7.93E-02 -4.01E-02 -3.37E-02 9.51E-02
102 singlet -69.353632 3.53 28481 351.114 3.69E-03 -1.21E-01 3.17E-02 -1.64E-01 2.06E-01
103 singlet -69.352662 3.56 28694 348.509 4.71E-03 2.96E-02 1.05E-01 2.05E-01 2.32E-01
104 singlet -69.352334 3.57 28766 347.635 2.11E-03 1.36E-01 7.46E-02 1.16E-03 1.55E-01
105 singlet -69.351397 3.59 28972 345.169 1.86E-03 1.27E-01 4.19E-02 5.62E-02 1.45E-01
106 singlet -69.350805 3.61 29101 343.629 1.68E-02 -1.14E-01 -2.06E-01 -3.67E-01 4.36E-01
107 singlet -69.350647 3.61 29136 343.218 5.45E-03 1.11E-01 -6.96E-03 2.21E-01 2.48E-01
108 singlet -69.350166 3.63 29242 341.980 1.55E-02 -5.67E-02 8.90E-02 4.05E-01 4.18E-01
109 singlet -69.349859 3.63 29309 341.192 1.61E-02 9.25E-02 -1.24E-01 -3.96E-01 4.25E-01
110 singlet -69.349620 3.64 29362 340.585 2.26E-03 5.94E-02 -7.60E-02 -1.26E-01 1.59E-01
111 singlet -69.349028 3.66 29492 339.083 1.16E-03 5.19E-02 1.00E-01 1.68E-02 1.14E-01
112 singlet -69.348738 3.66 29555 338.353 1.58E-02 1.51E-01 2.56E-01 2.96E-01 4.20E-01
113 singlet -69.348543 3.67 29598 337.863 4.22E-03 1.07E-01 1.40E-01 -1.25E-01 2.16E-01
114 singlet -69.347967 3.69 29724 336.428 9.31E-04 -5.97E-02 -3.65E-02 -7.35E-02 1.01E-01
115 singlet -69.347646 3.69 29795 335.633 1.05E-02 -1.78E-01 3.62E-02 -2.88E-01 3.41E-01
116 singlet -69.347384 3.70 29852 334.985 1.72E-04 -3.11E-02 1.70E-02 -2.53E-02 4.35E-02
117 singlet -69.347258 3.70 29880 334.675 1.46E-02 -6.31E-02 -8.87E-02 -3.86E-01 4.01E-01
118 singlet -69.346749 3.72 29992 333.428 3.09E-03 -2.89E-03 -1.05E-01 1.51E-01 1.84E-01
119 singlet -69.346469 3.73 30053 332.746 2.64E-03 -3.29E-02 1.57E-01 5.44E-02 1.70E-01
120 singlet -69.346335 3.73 30083 332.422 2.51E-03 -1.20E-01 3.01E-02 1.09E-01 1.65E-01
121 singlet -69.345696 3.75 30223 330.880 1.20E-03 1.33E-02 -1.09E-01 3.15E-02 1.14E-01
122 singlet -69.345645 3.75 30234 330.757 6.33E-04 6.56E-02 5.27E-03 5.06E-02 8.30E-02
123 singlet -69.344986 3.77 30379 329.182 1.75E-03 -1.05E-01 2.23E-02 -8.53E-02 1.37E-01
124 singlet -69.344717 3.77 30438 328.543 8.67E-03 -1.73E-01 -1.38E-01 -2.11E-01 3.06E-01
125 singlet -69.344586 3.78 30466 328.233 1.31E-02 -8.49E-02 2.36E-01 -2.79E-01 3.76E-01
126 singlet -69.344221 3.79 30547 327.372 1.27E-02 2.47E-01 2.53E-01 1.11E-01 3.71E-01
127 singlet -69.344196 3.79 30552 327.312 2.76E-03 -1.69E-01 -6.10E-03 -3.12E-02 1.72E-01
128 singlet -69.343679 3.80 30666 326.102 6.88E-03 2.60E-01 -8.04E-03 7.73E-02 2.71E-01
129 singlet -69.343244 3.81 30761 325.090 2.36E-02 -4.13E-01 -1.57E-02 2.86E-01 5.03E-01
130 singlet -69.343187 3.82 30774 324.958 1.32E-03 1.06E-01 3.61E-02 -3.85E-02 1.18E-01
131 singlet -69.343025 3.82 30809 324.583 4.33E-03 1.68E-01 3.34E-02 1.29E-01 2.15E-01
132 singlet -69.342365 3.84 30954 323.065 5.57E-03 2.22E-01 -1.02E-02 9.88E-02 2.43E-01
133 singlet -69.342177 3.84 30995 322.633 2.68E-05 1.31E-02 -6.42E-03 8.37E-03 1.70E-02
134 singlet -69.341918 3.85 31052 322.043 1.03E-03 1.16E-02 -1.02E-01 1.63E-02 1.04E-01
135 singlet -69.341790 3.85 31080 321.752 1.24E-04 -2.67E-03 3.56E-02 5.89E-03 3.63E-02
136 singlet -69.340949 3.88 31265 319.852 1.25E-03 -7.91E-02 -5.34E-02 -6.36E-02 1.14E-01
137 singlet -69.340841 3.88 31288 319.611 1.61E-03 -1.44E-02 1.07E-01 -7.24E-02 1.30E-01
138 singlet -69.340479 3.89 31368 318.801 4.60E-03 2.18E-01 7.68E-03 -1.91E-02 2.19E-01
139 singlet -69.340313 3.89 31404 318.431 2.68E-03 -1.57E-01 4.46E-02 3.82E-02 1.67E-01
140 singlet -69.339977 3.90 31478 317.685 2.35E-03 -7.42E-03 -8.98E-02 -1.28E-01 1.56E-01
141 singlet -69.339894 3.90 31496 317.501 1.59E-03 -1.24E-01 3.15E-02 -1.34E-02 1.29E-01
142 singlet -69.339000 3.93 31692 315.536 2.43E-02 -3.10E-01 9.55E-02 3.84E-01 5.03E-01
143 singlet -69.338932 3.93 31707 315.386 1.91E-02 2.82E-01 -1.55E-01 -3.07E-01 4.45E-01
144 singlet -69.338834 3.93 31729 315.173 2.39E-02 4.21E-01 -2.16E-01 -1.55E-01 4.98E-01
145 singlet -69.338452 3.94 31813 314.342 3.91E-02 5.98E-01 -1.69E-02 -2.14E-01 6.36E-01
146 singlet -69.337820 3.96 31951 312.979 6.45E-04 3.03E-02 3.16E-02 6.88E-02 8.15E-02
147 singlet -69.337390 3.97 32046 312.057 3.46E-04 4.57E-02 -3.71E-02 -9.12E-03 5.96E-02
148 singlet -69.336507 4.00 32240 310.181 1.11E-03 -5.22E-02 8.41E-02 3.99E-02 1.06E-01
149 singlet -69.336358 4.00 32272 309.867 4.78E-03 7.30E-02 -1.84E-01 -9.77E-02 2.21E-01
150 singlet -69.336090 4.01 32331 309.303 4.01E-03 -1.50E-01 1.29E-01 -3.94E-02 2.02E-01
151 singlet -69.335793 4.02 32396 308.680 2.52E-03 2.46E-02 -1.10E-01 1.13E-01 1.60E-01
152 singlet -69.335623 4.02 32434 308.325 3.04E-03 1.12E-01 -1.34E-01 1.79E-02 1.75E-01
153 singlet -69.335431 4.03 32476 307.926 1.23E-02 -2.82E-01 1.17E-01 1.77E-01 3.53E-01
154 singlet -69.335122 4.03 32544 307.283 9.66E-03 3.09E-01 4.08E-02 1.71E-02 3.12E-01
155 singlet -69.333748 4.07 32845 304.462 1.43E-03 -9.64E-02 -4.05E-02 -5.83E-02 1.19E-01
156 singlet -69.333375 4.08 32927 303.705 1.24E-01 -9.62E-01 3.24E-01 4.57E-01 1.11
157 singlet -69.333121 4.09 32983 303.193 1.75E-02 1.15E-02 -2.62E-01 3.26E-01 4.18E-01
158 singlet -69.332473 4.11 33125 301.891 3.59E-03 1.63E-01 7.22E-02 -6.05E-02 1.88E-01
159 singlet -69.332071 4.12 33213 301.088 1.40E-03 -5.56E-02 -3.15E-02 -9.93E-02 1.18E-01
160 singlet -69.331699 4.13 33295 300.350 1.38E-02 -2.04E-01 1.27E-01 2.80E-01 3.69E-01
161 singlet -69.331368 4.14 33367 299.697 1.20E-02 -8.48E-02 2.19E-02 3.33E-01 3.44E-01
162 singlet -69.331274 4.14 33388 299.511 5.45E-03 4.78E-02 9.53E-03 -2.26E-01 2.31E-01
163 singlet -69.330805 4.15 33491 298.590 3.07E-03 7.63E-02 -6.87E-02 -1.40E-01 1.73E-01
164 singlet -69.330716 4.15 33511 298.416 7.79E-03 -5.25E-03 -6.07E-02 -2.69E-01 2.76E-01
165 singlet -69.330278 4.17 33607 297.563 4.99E-02 6.22E-01 -3.09E-02 -3.17E-01 6.99E-01
166 singlet -69.329988 4.17 33670 297.000 2.98E-04 3.45E-02 -1.24E-02 3.96E-02 5.40E-02
167 singlet -69.329709 4.18 33732 296.460 9.49E-03 -1.87E-01 1.41E-01 1.93E-01 3.04E-01
168 singlet -69.329227 4.20 33837 295.535 1.98E-03 -1.20E-01 6.26E-02 -2.87E-02 1.38E-01
169 singlet -69.329095 4.20 33866 295.281 2.29E-02 -3.63E-01 2.74E-01 1.23E-01 4.72E-01
170 singlet -69.328837 4.21 33923 294.789 8.63E-03 2.69E-01 -7.77E-02 -7.07E-02 2.89E-01
171 singlet -69.328369 4.22 34026 293.899 5.96E-03 -6.17E-02 -1.24E-01 1.95E-01 2.40E-01
172 singlet -69.327666 4.24 34180 292.573 8.09E-03 2.58E-01 1.01E-01 -3.10E-02 2.79E-01
173 singlet -69.327478 4.24 34221 292.219 5.31E-03 -1.37E-01 8.74E-02 -1.57E-01 2.26E-01
174 singlet -69.327280 4.25 34265 291.849 7.81E-04 1.86E-02 8.17E-03 -8.42E-02 8.66E-02
175 singlet -69.327058 4.25 34313 291.435 1.15E-02 2.57E-01 -7.55E-02 1.96E-01 3.32E-01
176 singlet -69.326647 4.27 34404 290.670 2.76E-02 -4.89E-01 -1.37E-02 1.58E-01 5.14E-01
177 singlet -69.326568 4.27 34421 290.524 1.54E-03 -5.17E-02 1.09E-01 -1.19E-02 1.21E-01
178 singlet -69.326357 4.27 34467 290.133 7.88E-03 1.19E-01 -1.00E-01 -2.25E-01 2.74E-01
179 singlet -69.325933 4.28 34560 289.352 3.06E-03 -9.11E-02 1.19E-01 8.16E-02 1.70E-01
180 singlet -69.325763 4.29 34598 289.041 1.59E-03 9.60E-02 7.14E-02 -2.89E-02 1.23E-01
181 singlet -69.325634 4.29 34626 288.804 1.42E-03 -2.92E-02 8.21E-02 7.67E-02 1.16E-01
182 singlet -69.325324 4.30 34694 288.237 5.15E-03 9.03E-02 -1.53E-01 1.30E-01 2.21E-01
183 singlet -69.325037 4.31 34757 287.716 2.41E-02 4.61E-01 -6.31E-02 -1.09E-01 4.78E-01
184 singlet -69.324816 4.32 34805 287.315 2.16E-03 1.42E-01 -6.70E-03 7.83E-03 1.43E-01
185 singlet -69.324616 4.32 34849 286.952 9.17E-03 -2.89E-01 8.94E-03 4.99E-02 2.94E-01
186 singlet -69.324296 4.33 34920 286.375 3.17E-03 -4.25E-02 1.10E-01 1.26E-01 1.73E-01
187 singlet -69.324035 4.34 34977 285.906 1.36E-03 -5.88E-02 4.77E-02 8.44E-02 1.13E-01
188 singlet -69.323932 4.34 34999 285.722 7.38E-03 -1.39E-01 -1.23E-02 2.23E-01 2.63E-01
189 singlet -69.323502 4.35 35094 284.954 8.23E-04 -1.42E-02 -1.07E-02 -8.60E-02 8.79E-02
190 singlet -69.323228 4.36 35154 284.466 5.66E-03 1.51E-01 4.91E-02 1.66E-01 2.30E-01
191 singlet -69.322992 4.36 35206 284.046 3.67E-03 -1.76E-01 3.53E-02 4.37E-02 1.85E-01
192 singlet -69.322652 4.37 35280 283.447 6.90E-03 1.75E-01 8.88E-02 -1.60E-01 2.53E-01
193 singlet -69.322383 4.38 35339 282.973 1.17E-02 1.79E-01 -5.83E-02 -2.71E-01 3.30E-01
194 singlet -69.322094 4.39 35403 282.465 5.96E-02 7.18E-01 -1.63E-01 -1.08E-01 7.44E-01
195 singlet -69.321897 4.39 35446 282.122 1.70E-02 -3.78E-01 6.55E-02 1.01E-01 3.97E-01
196 singlet -69.321220 4.41 35595 280.944 3.17E-03 -7.14E-02 -1.50E-01 3.95E-02 1.71E-01
197 singlet -69.320946 4.42 35655 280.470 4.90E-03 -1.33E-01 -4.54E-02 1.59E-01 2.12E-01
198 singlet -69.320723 4.43 35704 280.085 2.44E-03 -9.28E-02 -1.70E-02 -1.16E-01 1.50E-01
199 singlet -69.320552 4.43 35741 279.791 1.29E-03 -8.47E-02 5.60E-02 -3.96E-02 1.09E-01
200 singlet -69.320241 4.44 35810 279.258 1.42E-02 -2.68E-01 2.27E-01 -8.48E-02 3.62E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.39Osc. strength : 8.26E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 101a 6.0090 13.15
98a 5.1527 101a 6.0090 38.94
99a 5.1694 101a 6.0090 47.63

2 singlet∆E (eV): 0.40Osc. strength : 6.33E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 101a 6.0090 60.51
98a 5.1527 101a 6.0090 37.19
99a 5.1694 101a 6.0090 2.06

3 singlet∆E (eV): 0.73Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.1694 101a 6.0090 1.06
100a 5.6681 102a 6.8297 95.69
100a 5.6681 103a 6.9557 1.16

4 singlet∆E (eV): 0.85Osc. strength : 2.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.6681 101a 6.0090 1.27
100a 5.6681 102a 6.8297 1.06
100a 5.6681 103a 6.9557 96.33

5 singlet∆E (eV): 0.95Osc. strength : 3.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 101a 6.0090 1.27
97a 5.1491 101a 6.0090 23.49
98a 5.1527 101a 6.0090 21.7
99a 5.1694 101a 6.0090 45.4
100a 5.6681 102a 6.8297 2.4

6 singlet∆E (eV): 1.11Osc. strength : 1.15

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 101a 6.0090 13.1
96a 4.6340 101a 6.0090 32.34
100a 5.6681 101a 6.0090 34.92
100a 5.6681 104a 7.5199 13.65

7 singlet∆E (eV): 1.12Osc. strength : 5.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 101a 6.0090 65.75
96a 4.6340 101a 6.0090 1.92
100a 5.6681 101a 6.0090 17.94
100a 5.6681 104a 7.5199 9.4

8 singlet∆E (eV): 1.18Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 101a 6.0090 3.18
94a 4.1490 101a 6.0090 3.53
95a 4.4621 101a 6.0090 16.38
96a 4.6340 101a 6.0090 54.29
100a 5.6681 101a 6.0090 7.62
100a 5.6681 104a 7.5199 11.65

9 singlet∆E (eV): 1.32Osc. strength : 3.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 102a 6.8297 14.87
98a 5.1527 102a 6.8297 8.42
99a 5.1694 102a 6.8297 56.76
100a 5.6681 101a 6.0090 7.87
100a 5.6681 104a 7.5199 10.16

10 singlet∆E (eV): 1.35Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1490 101a 6.0090 4.08
97a 5.1491 102a 6.8297 10.18
98a 5.1527 102a 6.8297 76.03
99a 5.1694 102a 6.8297 6.47
100a 5.6681 104a 7.5199 1.06

11 singlet∆E (eV): 1.36Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 101a 6.0090 1.08
93a 4.0386 101a 6.0090 5.95
94a 4.1490 101a 6.0090 71.68
98a 5.1527 102a 6.8297 2.19
99a 5.1694 102a 6.8297 6.55
100a 5.6681 101a 6.0090 2.21
100a 5.6681 104a 7.5199 6.53

12 singlet∆E (eV): 1.37Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 101a 6.0090 1.15
94a 4.1490 101a 6.0090 7.23
97a 5.1491 102a 6.8297 59.96
99a 5.1694 102a 6.8297 27.1
100a 5.6681 104a 7.5199 1.94

13 singlet∆E (eV): 1.38Osc. strength : 8.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 101a 6.0090 2.54
94a 4.1490 101a 6.0090 2.5
96a 4.6340 101a 6.0090 1.18
97a 5.1491 102a 6.8297 13.35
97a 5.1491 103a 6.9557 1.21
98a 5.1527 102a 6.8297 12.66
99a 5.1694 102a 6.8297 2.36
99a 5.1694 103a 6.9557 1.72
100a 5.6681 101a 6.0090 16.41
100a 5.6681 104a 7.5199 42.91

14 singlet∆E (eV): 1.45Osc. strength : 9.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 103a 6.9557 3.48
98a 5.1527 103a 6.9557 3.47
99a 5.1694 103a 6.9557 89.18
100a 5.6681 101a 6.0090 1.51
100a 5.6681 104a 7.5199 1.38

15 singlet∆E (eV): 1.48Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 103a 6.9557 55.15
98a 5.1527 103a 6.9557 35.72
99a 5.1694 103a 6.9557 7.73

16 singlet∆E (eV): 1.48Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 101a 6.0090 74.8
93a 4.0386 101a 6.0090 22.61

17 singlet∆E (eV): 1.49Osc. strength : 9.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 103a 6.9557 39.03
98a 5.1527 103a 6.9557 60.22

18 singlet∆E (eV): 1.54Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 101a 6.0090 1.76
91a 3.8962 101a 6.0090 4.91
92a 4.0058 101a 6.0090 21.18
93a 4.0386 101a 6.0090 53.97
94a 4.1490 101a 6.0090 8.81
95a 4.4621 101a 6.0090 1.27
96a 4.6340 101a 6.0090 5.31

19 singlet∆E (eV): 1.66Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 101a 6.0090 64.32
91a 3.8962 101a 6.0090 31.13
93a 4.0386 101a 6.0090 2.49

20 singlet∆E (eV): 1.78Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 101a 6.0090 56.02
90a 3.7922 101a 6.0090 12.53
91a 3.8962 101a 6.0090 27.91
100a 5.6681 105a 8.0582 1.56

21 singlet∆E (eV): 1.78Osc. strength : 7.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 101a 6.0090 41.57
90a 3.7922 101a 6.0090 20.3
91a 3.8962 101a 6.0090 29.3
93a 4.0386 101a 6.0090 4.72
100a 5.6681 105a 8.0582 1.27

22 singlet∆E (eV): 1.80Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 101a 6.0090 1.81
97a 5.1491 104a 7.5199 1.18
98a 5.1527 104a 7.5199 1
99a 5.1694 104a 7.5199 2.77
100a 5.6681 105a 8.0582 89.74

23 singlet∆E (eV): 1.84Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.6340 102a 6.8297 96.08

24 singlet∆E (eV): 1.96Osc. strength : 1.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 102a 6.8297 1.51
96a 4.6340 103a 6.9557 95.19
99a 5.1694 104a 7.5199 1.99

25 singlet∆E (eV): 1.97Osc. strength : 6.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.6340 103a 6.9557 1.62
97a 5.1491 104a 7.5199 4.55
98a 5.1527 104a 7.5199 1.27
99a 5.1694 104a 7.5199 88.43
100a 5.6681 105a 8.0582 1.56

26 singlet∆E (eV): 1.99Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 102a 6.8297 3.57
97a 5.1491 104a 7.5199 60.94
98a 5.1527 104a 7.5199 26.5
99a 5.1694 104a 7.5199 3.84
100a 5.6681 105a 8.0582 3.01

27 singlet∆E (eV): 2.01Osc. strength : 7.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 102a 6.8297 92.96
96a 4.6340 102a 6.8297 1.22
96a 4.6340 103a 6.9557 2.04
97a 5.1491 104a 7.5199 1.89

28 singlet∆E (eV): 2.02Osc. strength : 6.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 104a 7.5199 29.1
98a 5.1527 104a 7.5199 68.39
98a 5.1527 105a 8.0582 1.2

29 singlet∆E (eV): 2.06Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a 5.6681 106a 8.2198 97.23

30 singlet∆E (eV): 2.12Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 103a 6.9557 99.04

31 singlet∆E (eV): 2.27Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a 5.1694 107a 8.4653 1.19
100a 5.6681 107a 8.4653 94.81

32 singlet∆E (eV): 2.32Osc. strength : 1.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1490 102a 6.8297 98.59

33 singlet∆E (eV): 2.40Osc. strength : 4.90E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 102a 6.8297 1.78
93a 4.0386 102a 6.8297 91.43
96a 4.6340 104a 7.5199 2.72

34 singlet∆E (eV): 2.41Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 105a 8.0582 4.95
97a 5.1491 106a 8.2198 14.64
97a 5.1491 108a 8.6692 3.78
97a 5.1491 110a 8.7723 1.13
98a 5.1527 105a 8.0582 14.66
98a 5.1527 106a 8.2198 40.81
98a 5.1527 108a 8.6692 12.15
98a 5.1527 110a 8.7723 3.81
100a 5.6681 108a 8.6692 1.37

35 singlet∆E (eV): 2.42Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 102a 6.8297 3.33
94a 4.1490 103a 6.9557 3.13
96a 4.6340 104a 7.5199 6.1
97a 5.1491 105a 8.0582 6.91
97a 5.1491 106a 8.2198 3.23
97a 5.1491 108a 8.6692 1.88
98a 5.1527 105a 8.0582 2.16
99a 5.1694 105a 8.0582 12.89
99a 5.1694 106a 8.2198 3.7
99a 5.1694 108a 8.6692 2.91

36 singlet∆E (eV): 2.44Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1490 103a 6.9557 93.99
100a 5.6681 108a 8.6692 1.38

37 singlet∆E (eV): 2.46Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.6340 104a 7.5199 20.74
97a 5.1491 105a 8.0582 1.1
98a 5.1527 105a 8.0582 1.72
99a 5.1694 105a 8.0582 8.26
99a 5.1694 106a 8.2198 2.13
99a 5.1694 107a 8.4653 3.76
99a 5.1694 109a 8.7196 8.74
100a 5.6681 107a 8.4653 1.36
100a 5.6681 108a 8.6692 18.79
100a 5.6681 109a 8.7196 25.98

38 singlet∆E (eV): 2.48Osc. strength : 7.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 102a 6.8297 89.39
93a 4.0386 102a 6.8297 2.04
96a 4.6340 104a 7.5199 1.41
99a 5.1694 109a 8.7196 1.34
100a 5.6681 109a 8.7196 2.08

39 singlet∆E (eV): 2.48Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 102a 6.8297 6.43
96a 4.6340 104a 7.5199 31.53
97a 5.1491 105a 8.0582 4.94
97a 5.1491 107a 8.4653 2.49
97a 5.1491 109a 8.7196 2.61
98a 5.1527 105a 8.0582 2.03
99a 5.1694 107a 8.4653 7.08
99a 5.1694 108a 8.6692 1.18
99a 5.1694 109a 8.7196 12.24
100a 5.6681 108a 8.6692 4.92

40 singlet∆E (eV): 2.50Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.6340 104a 7.5199 3.53
97a 5.1491 105a 8.0582 2.71
97a 5.1491 106a 8.2198 1.18
97a 5.1491 107a 8.4653 10.53
97a 5.1491 109a 8.7196 17.64
98a 5.1527 105a 8.0582 1.1
98a 5.1527 106a 8.2198 1.07
98a 5.1527 107a 8.4653 3.33
98a 5.1527 109a 8.7196 5.8
99a 5.1694 105a 8.0582 7.55

41 singlet∆E (eV): 2.51Osc. strength : 2.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 103a 6.9557 4.34
93a 4.0386 103a 6.9557 88.14
100a 5.6681 110a 8.7723 2.08

42 singlet∆E (eV): 2.52Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 103a 6.9557 1.31
96a 4.6340 104a 7.5199 18.04
97a 5.1491 105a 8.0582 4.98
97a 5.1491 106a 8.2198 4.16
98a 5.1527 105a 8.0582 1.78
98a 5.1527 106a 8.2198 4.12
99a 5.1694 105a 8.0582 9.24
99a 5.1694 106a 8.2198 11.95
100a 5.6681 108a 8.6692 10.43
100a 5.6681 110a 8.7723 26.49

43 singlet∆E (eV): 2.53Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 102a 6.8297 1.8
93a 4.0386 103a 6.9557 1.99
96a 4.6340 104a 7.5199 8.75
97a 5.1491 105a 8.0582 4.49
98a 5.1527 105a 8.0582 3.42
99a 5.1694 105a 8.0582 26.26
99a 5.1694 108a 8.6692 2.53
99a 5.1694 109a 8.7196 1.07
100a 5.6681 109a 8.7196 4.84
100a 5.6681 110a 8.7723 36.56

44 singlet∆E (eV): 2.54Osc. strength : 1.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 105a 8.0582 15.16
97a 5.1491 106a 8.2198 9.51
98a 5.1527 105a 8.0582 55.51
98a 5.1527 106a 8.2198 14.66
99a 5.1694 106a 8.2198 1.09

45 singlet∆E (eV): 2.56Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 102a 6.8297 14.05
97a 5.1491 105a 8.0582 36.87
97a 5.1491 106a 8.2198 1.96
97a 5.1491 107a 8.4653 1.67
97a 5.1491 109a 8.7196 2.64
98a 5.1527 105a 8.0582 6.74
98a 5.1527 106a 8.2198 1.65
99a 5.1694 105a 8.0582 24.67
99a 5.1694 106a 8.2198 1.24
99a 5.1694 107a 8.4653 2.03

46 singlet∆E (eV): 2.57Osc. strength : 5.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 102a 6.8297 75.59
96a 4.6340 104a 7.5199 1.26
97a 5.1491 105a 8.0582 5.87
97a 5.1491 106a 8.2198 2
98a 5.1527 106a 8.2198 2.71
99a 5.1694 105a 8.0582 2.99
99a 5.1694 106a 8.2198 1.42
100a 5.6681 110a 8.7723 2.63

47 singlet∆E (eV): 2.57Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 102a 6.8297 4.37
96a 4.6340 104a 7.5199 3.4
97a 5.1491 105a 8.0582 5.75
97a 5.1491 106a 8.2198 10.44
98a 5.1527 105a 8.0582 3.9
98a 5.1527 106a 8.2198 11.79
99a 5.1694 105a 8.0582 2.6
99a 5.1694 106a 8.2198 35.89
100a 5.6681 108a 8.6692 1.36
100a 5.6681 109a 8.7196 1.3

48 singlet∆E (eV): 2.59Osc. strength : 7.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 103a 6.9557 93.9
93a 4.0386 103a 6.9557 4.74

49 singlet∆E (eV): 2.61Osc. strength : 9.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 101a 6.0090 2.83
87a 2.7689 101a 6.0090 7.31
88a 2.7879 101a 6.0090 76.52
97a 5.1491 108a 8.6692 2.34
98a 5.1527 108a 8.6692 4.43
98a 5.1527 110a 8.7723 1.74

50 singlet∆E (eV): 2.61Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.7689 101a 6.0090 1.17
88a 2.7879 101a 6.0090 10.76
97a 5.1491 105a 8.0582 1.48
97a 5.1491 106a 8.2198 4.16
97a 5.1491 108a 8.6692 14.46
97a 5.1491 110a 8.7723 5.45
98a 5.1527 105a 8.0582 2.71
98a 5.1527 106a 8.2198 9.79
98a 5.1527 108a 8.6692 31.79
98a 5.1527 110a 8.7723 11.94

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 102a 6.8297 2.84
95a 4.4621 104a 7.5199 90.53
100a 5.6681 111a 8.9278 3.18

52 singlet∆E (eV): 2.66Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 105a 8.0582 1.67
97a 5.1491 106a 8.2198 42.08
98a 5.1527 106a 8.2198 10.45
99a 5.1694 106a 8.2198 33.85
99a 5.1694 107a 8.4653 1.08
100a 5.6681 111a 8.9278 5.75

53 singlet∆E (eV): 2.66Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 102a 6.8297 6.12
95a 4.4621 104a 7.5199 1.72
97a 5.1491 106a 8.2198 2.39
99a 5.1694 106a 8.2198 3.72
100a 5.6681 111a 8.9278 75.19
100a 5.6681 112a 9.0268 4.02

54 singlet∆E (eV): 2.67Osc. strength : 3.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 102a 6.8297 87.66
95a 4.4621 104a 7.5199 4.1
100a 5.6681 111a 8.9278 3.98

55 singlet∆E (eV): 2.69Osc. strength : 7.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.7689 101a 6.0090 4.11
90a 3.7922 103a 6.9557 1.59
91a 3.8962 103a 6.9557 79.64
100a 5.6681 112a 9.0268 11.93

56 singlet∆E (eV): 2.69Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 103a 6.9557 12.73
100a 5.6681 111a 8.9278 3.89
100a 5.6681 112a 9.0268 80.96

57 singlet∆E (eV): 2.70Osc. strength : 3.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.7689 101a 6.0090 85.76
88a 2.7879 101a 6.0090 8.31
91a 3.8962 103a 6.9557 4.43

58 singlet∆E (eV): 2.77Osc. strength : 3.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 102a 6.8297 75.74
90a 3.7922 103a 6.9557 16
99a 5.1694 107a 8.4653 2.49

59 singlet∆E (eV): 2.77Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 102a 6.8297 4.98
97a 5.1491 107a 8.4653 8.67
97a 5.1491 108a 8.6692 1.03
97a 5.1491 109a 8.7196 10.79
98a 5.1527 107a 8.4653 1.62
98a 5.1527 109a 8.7196 2.76
99a 5.1694 107a 8.4653 47.82
99a 5.1694 108a 8.6692 1.68
99a 5.1694 109a 8.7196 15.86
99a 5.1694 110a 8.7723 1.1

60 singlet∆E (eV): 2.78Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 102a 6.8297 16.42
90a 3.7922 103a 6.9557 79.31
91a 3.8962 103a 6.9557 1.05

61 singlet∆E (eV): 2.80Osc. strength : 8.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.6340 107a 8.4653 1.13
97a 5.1491 107a 8.4653 41.38
97a 5.1491 109a 8.7196 1.05
98a 5.1527 107a 8.4653 22.89
99a 5.1694 107a 8.4653 22.26
99a 5.1694 109a 8.7196 1.12
100a 5.6681 107a 8.4653 1.83
100a 5.6681 109a 8.7196 4.14

62 singlet∆E (eV): 2.87Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 101a 6.0090 75.26
88a 2.7879 101a 6.0090 1.78
89a 3.6825 103a 6.9557 21.31

63 singlet∆E (eV): 2.88Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 103a 6.9557 1.8
99a 5.1694 108a 8.6692 1.43
100a 5.6681 113a 9.1765 81.63
100a 5.6681 114a 9.2829 4.11
100a 5.6681 115a 9.3653 3.24

64 singlet∆E (eV): 2.89Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 101a 6.0090 20.59
89a 3.6825 103a 6.9557 74.92
100a 5.6681 113a 9.1765 1.45

65 singlet∆E (eV): 2.91Osc. strength : 5.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 107a 8.4653 29.49
98a 5.1527 107a 8.4653 67.02

66 singlet∆E (eV): 2.94Osc. strength : 6.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 104a 7.5199 1.11
94a 4.1490 104a 7.5199 6.21
96a 4.6340 105a 8.0582 9.97
96a 4.6340 106a 8.2198 3.7
96a 4.6340 108a 8.6692 3.27
96a 4.6340 110a 8.7723 1.16
97a 5.1491 108a 8.6692 10.78
97a 5.1491 110a 8.7723 1.75
98a 5.1527 108a 8.6692 7.64
98a 5.1527 110a 8.7723 1.38

67 singlet∆E (eV): 2.95Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 104a 7.5199 3.11
94a 4.1490 104a 7.5199 76.84
96a 4.6340 105a 8.0582 3.26
97a 5.1491 108a 8.6692 1.77
98a 5.1527 108a 8.6692 1.13
99a 5.1694 108a 8.6692 3.1
100a 5.6681 114a 9.2829 2.06

68 singlet∆E (eV): 2.98Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1490 104a 7.5199 6.79
96a 4.6340 105a 8.0582 13.7
96a 4.6340 109a 8.7196 3.79
97a 5.1491 109a 8.7196 15.29
98a 5.1527 109a 8.7196 9.88
99a 5.1694 109a 8.7196 22.57
100a 5.6681 108a 8.6692 1.3
100a 5.6681 109a 8.7196 9.43
100a 5.6681 114a 9.2829 6.41
100a 5.6681 116a 9.4283 1.1

69 singlet∆E (eV): 3.00Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 104a 7.5199 1.48
93a 4.0386 104a 7.5199 12.04
94a 4.1490 104a 7.5199 6.38
95a 4.4621 105a 8.0582 1.05
96a 4.6340 105a 8.0582 41.21
96a 4.6340 106a 8.2198 4.08
96a 4.6340 109a 8.7196 1
97a 5.1491 109a 8.7196 4.52
97a 5.1491 110a 8.7723 1.59
98a 5.1527 109a 8.7196 3

70 singlet∆E (eV): 3.02Osc. strength : 5.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 104a 7.5199 1.75
96a 4.6340 105a 8.0582 1.1
97a 5.1491 108a 8.6692 2.12
98a 5.1527 108a 8.6692 1.77
99a 5.1694 108a 8.6692 4.63
100a 5.6681 113a 9.1765 8.97
100a 5.6681 114a 9.2829 57.69
100a 5.6681 115a 9.3653 11.37
100a 5.6681 116a 9.4283 2.98

71 singlet∆E (eV): 3.04Osc. strength : 3.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 104a 7.5199 3.66
93a 4.0386 104a 7.5199 59.5
95a 4.4621 105a 8.0582 1.06
96a 4.6340 105a 8.0582 8.1
96a 4.6340 106a 8.2198 20.24
100a 5.6681 115a 9.3653 1.67

72 singlet∆E (eV): 3.07Osc. strength : 8.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 104a 7.5199 12.78
95a 4.4621 105a 8.0582 1.62
95a 4.4621 106a 8.2198 1.19
96a 4.6340 105a 8.0582 16.38
96a 4.6340 106a 8.2198 55.24
100a 5.6681 114a 9.2829 1.94
100a 5.6681 115a 9.3653 5.9

73 singlet∆E (eV): 3.10Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.6340 106a 8.2198 9.06
99a 5.1694 108a 8.6692 1.76
99a 5.1694 111a 8.9278 3.34
100a 5.6681 114a 9.2829 10.65
100a 5.6681 115a 9.3653 45.35
100a 5.6681 116a 9.4283 20.4

74 singlet∆E (eV): 3.11Osc. strength : 1.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 104a 7.5199 89.84
93a 4.0386 104a 7.5199 5.49
94a 4.1490 105a 8.0582 1.03

75 singlet∆E (eV): 3.15Osc. strength : 1.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 104a 7.5199 3.09
92a 4.0058 104a 7.5199 1.27
95a 4.4621 105a 8.0582 53.11
95a 4.4621 106a 8.2198 31.98
96a 4.6340 106a 8.2198 3.1
100a 5.6681 116a 9.4283 1.18

76 singlet∆E (eV): 3.18Osc. strength : 1.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.2161 101a 6.0090 1.34
97a 5.1491 108a 8.6692 25.26
97a 5.1491 111a 8.9278 6.53
98a 5.1527 108a 8.6692 8.41
98a 5.1527 111a 8.9278 1.82
99a 5.1694 108a 8.6692 35.81
99a 5.1694 109a 8.7196 1.89
99a 5.1694 110a 8.7723 1.82
99a 5.1694 111a 8.9278 10.39

77 singlet∆E (eV): 3.18Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.2161 101a 6.0090 97.26

78 singlet∆E (eV): 3.19Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 104a 7.5199 5.54
95a 4.4621 105a 8.0582 8.83
95a 4.4621 106a 8.2198 4.17
97a 5.1491 108a 8.6692 2.14
97a 5.1491 109a 8.7196 1.18
97a 5.1491 110a 8.7723 1.94
98a 5.1527 108a 8.6692 1.49
98a 5.1527 109a 8.7196 1.08
98a 5.1527 110a 8.7723 1.86
99a 5.1694 108a 8.6692 1.58

79 singlet∆E (eV): 3.21Osc. strength : 2.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 108a 8.6692 9.13
97a 5.1491 109a 8.7196 2.82
97a 5.1491 110a 8.7723 19.75
97a 5.1491 113a 9.1765 1.52
98a 5.1527 108a 8.6692 11.32
98a 5.1527 109a 8.7196 5.1
98a 5.1527 110a 8.7723 36.93
98a 5.1527 113a 9.1765 3.23
98a 5.1527 114a 9.2829 2.37
99a 5.1694 110a 8.7723 2.31

80 singlet∆E (eV): 3.21Osc. strength : 9.54E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 104a 7.5199 21.87
95a 4.4621 105a 8.0582 11.33
95a 4.4621 106a 8.2198 46.1
97a 5.1491 110a 8.7723 1.42
99a 5.1694 110a 8.7723 3.34
100a 5.6681 115a 9.3653 2.35
100a 5.6681 116a 9.4283 6.71

81 singlet∆E (eV): 3.22Osc. strength : 3.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 104a 7.5199 2.04
91a 3.8962 104a 7.5199 62.47
95a 4.4621 105a 8.0582 17.35
95a 4.4621 106a 8.2198 10.97
96a 4.6340 105a 8.0582 1.27

82 singlet∆E (eV): 3.23Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 108a 8.6692 3.65
97a 5.1491 110a 8.7723 9.06
97a 5.1491 111a 8.9278 2.52
98a 5.1527 108a 8.6692 4.14
98a 5.1527 110a 8.7723 13.69
98a 5.1527 111a 8.9278 1.33
99a 5.1694 108a 8.6692 2.44
99a 5.1694 109a 8.7196 1.01
99a 5.1694 110a 8.7723 27.76
99a 5.1694 111a 8.9278 2.03

83 singlet∆E (eV): 3.25Osc. strength : 2.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 108a 8.6692 3.88
97a 5.1491 109a 8.7196 21.74
98a 5.1527 108a 8.6692 3.72
98a 5.1527 109a 8.7196 57.94
98a 5.1527 110a 8.7723 2.99
98a 5.1527 111a 8.9278 2.56
99a 5.1694 109a 8.7196 1.65
99a 5.1694 111a 8.9278 1.89

84 singlet∆E (eV): 3.26Osc. strength : 7.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 108a 8.6692 7.21
97a 5.1491 109a 8.7196 4.93
97a 5.1491 111a 8.9278 12.7
97a 5.1491 114a 9.2829 2.23
98a 5.1527 108a 8.6692 3.17
98a 5.1527 111a 8.9278 1.92
99a 5.1694 108a 8.6692 8.41
99a 5.1694 109a 8.7196 1.79
99a 5.1694 111a 8.9278 45.37
99a 5.1694 114a 9.2829 2.24

85 singlet∆E (eV): 3.27Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.6340 107a 8.4653 1.59
97a 5.1491 111a 8.9278 23.05
97a 5.1491 112a 9.0268 11.19
98a 5.1527 111a 8.9278 11.8
98a 5.1527 112a 9.0268 7.02
99a 5.1694 110a 8.7723 1.22
99a 5.1694 111a 8.9278 7.92
99a 5.1694 112a 9.0268 21.69
99a 5.1694 113a 9.1765 1.02
100a 5.6681 116a 9.4283 4.85

86 singlet∆E (eV): 3.29Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 107a 8.4653 1.34
96a 4.6340 107a 8.4653 85.16
99a 5.1694 110a 8.7723 1.99
99a 5.1694 112a 9.0268 1.5

87 singlet∆E (eV): 3.30Osc. strength : 4.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 104a 7.5199 4.91
96a 4.6340 107a 8.4653 2.08
97a 5.1491 110a 8.7723 27.5
97a 5.1491 111a 8.9278 1.28
97a 5.1491 112a 9.0268 5.09
98a 5.1527 110a 8.7723 6.25
98a 5.1527 112a 9.0268 2.83
99a 5.1694 110a 8.7723 31.78
99a 5.1694 111a 8.9278 5.92
99a 5.1694 112a 9.0268 5.93

88 singlet∆E (eV): 3.31Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 110a 8.7723 16.15
97a 5.1491 111a 8.9278 13.04
97a 5.1491 112a 9.0268 9.67
98a 5.1527 110a 8.7723 4.94
98a 5.1527 111a 8.9278 6.82
98a 5.1527 112a 9.0268 5.41
99a 5.1694 110a 8.7723 5.6
99a 5.1694 111a 8.9278 6.4
99a 5.1694 112a 9.0268 21.14
100a 5.6681 116a 9.4283 4.11

89 singlet∆E (eV): 3.31Osc. strength : 2.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 104a 7.5199 89.38
91a 3.8962 104a 7.5199 2.16
99a 5.1694 110a 8.7723 1.47
99a 5.1694 111a 8.9278 1.12

90 singlet∆E (eV): 3.35Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 109a 8.7196 1.1
97a 5.1491 111a 8.9278 25.28
97a 5.1491 113a 9.1765 1.14
98a 5.1527 109a 8.7196 2.99
98a 5.1527 111a 8.9278 58.81
98a 5.1527 112a 9.0268 2.54
98a 5.1527 113a 9.1765 3.79

91 singlet∆E (eV): 3.39Osc. strength : 3.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 111a 8.9278 1.14
98a 5.1527 111a 8.9278 1.15
98a 5.1527 112a 9.0268 67.64
99a 5.1694 112a 9.0268 26.42

92 singlet∆E (eV): 3.40Osc. strength : 7.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 112a 9.0268 67.5
98a 5.1527 112a 9.0268 10.96
99a 5.1694 112a 9.0268 17.56

93 singlet∆E (eV): 3.41Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 104a 7.5199 92.69
92a 4.0058 105a 8.0582 1.02
95a 4.4621 107a 8.4653 1.05
100a 5.6681 117a 9.6532 1.03

94 singlet∆E (eV): 3.41Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 104a 7.5199 2.18
95a 4.4621 107a 8.4653 13.43
96a 4.6340 107a 8.4653 1.93
99a 5.1694 114a 9.2829 1.25
100a 5.6681 117a 9.6532 72.08

95 singlet∆E (eV): 3.42Osc. strength : 7.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 107a 8.4653 1.49
95a 4.4621 107a 8.4653 72.97
96a 4.6340 109a 8.7196 2.25
100a 5.6681 117a 9.6532 16.29

96 singlet∆E (eV): 3.45Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 106a 8.2198 10.32
92a 4.0058 106a 8.2198 3.29
93a 4.0386 106a 8.2198 1.81
94a 4.1490 105a 8.0582 34.54
94a 4.1490 106a 8.2198 42.52

97 singlet∆E (eV): 3.50Osc. strength : 7.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 102a 6.8297 7.1
87a 2.7689 102a 6.8297 9.05
88a 2.7879 102a 6.8297 82.67

98 singlet∆E (eV): 3.51Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 106a 8.2198 2.86
94a 4.1490 105a 8.0582 18.53
94a 4.1490 106a 8.2198 6.55
95a 4.4621 108a 8.6692 2.09
96a 4.6340 108a 8.6692 24.87
96a 4.6340 110a 8.7723 2.44
97a 5.1491 110a 8.7723 1
97a 5.1491 113a 9.1765 4.34
98a 5.1527 113a 9.1765 4.28
99a 5.1694 110a 8.7723 1.85

99 singlet∆E (eV): 3.51Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 106a 8.2198 4.65
92a 4.0058 106a 8.2198 1.14
94a 4.1490 105a 8.0582 38.54
94a 4.1490 106a 8.2198 18.3
95a 4.4621 108a 8.6692 1.59
96a 4.6340 108a 8.6692 11.11
96a 4.6340 110a 8.7723 1.47
97a 5.1491 113a 9.1765 2.87
98a 5.1527 114a 9.2829 1.32
99a 5.1694 113a 9.1765 6.11

100 singlet∆E (eV): 3.52Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 105a 8.0582 1.39
95a 4.4621 108a 8.6692 3.61
96a 4.6340 108a 8.6692 26.13
96a 4.6340 110a 8.7723 3.4
97a 5.1491 111a 8.9278 1.66
97a 5.1491 113a 9.1765 1.44
97a 5.1491 114a 9.2829 1.29
98a 5.1527 111a 8.9278 1.12
98a 5.1527 113a 9.1765 5.22
99a 5.1694 113a 9.1765 23.62

101 singlet∆E (eV): 3.52Osc. strength : 7.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1490 105a 8.0582 1.56
97a 5.1491 110a 8.7723 2.36
97a 5.1491 111a 8.9278 1.29
97a 5.1491 113a 9.1765 12.39
97a 5.1491 114a 9.2829 7.85
97a 5.1491 116a 9.4283 1.87
98a 5.1527 110a 8.7723 6.91
98a 5.1527 111a 8.9278 1.76
98a 5.1527 113a 9.1765 30.67
98a 5.1527 114a 9.2829 17.12

102 singlet∆E (eV): 3.53Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 111a 8.9278 2.37
97a 5.1491 112a 9.0268 1.18
97a 5.1491 113a 9.1765 24.46
97a 5.1491 114a 9.2829 21.4
98a 5.1527 113a 9.1765 8.33
98a 5.1527 114a 9.2829 8.65
99a 5.1694 111a 8.9278 4.83
99a 5.1694 113a 9.1765 3.71
99a 5.1694 114a 9.2829 12.22
99a 5.1694 115a 9.3653 2.01

103 singlet∆E (eV): 3.56Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 106a 8.2198 1.77
93a 4.0386 105a 8.0582 30.46
93a 4.0386 106a 8.2198 2.15
95a 4.4621 107a 8.4653 1.78
95a 4.4621 108a 8.6692 2.36
95a 4.4621 109a 8.7196 8.26
96a 4.6340 108a 8.6692 2.41
96a 4.6340 109a 8.7196 37.99
97a 5.1491 109a 8.7196 1.42
99a 5.1694 109a 8.7196 2.09

104 singlet∆E (eV): 3.57Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 106a 8.2198 1.69
93a 4.0386 105a 8.0582 51.86
93a 4.0386 106a 8.2198 1.96
95a 4.4621 107a 8.4653 1.88
95a 4.4621 108a 8.6692 1.54
95a 4.4621 109a 8.7196 6.6
96a 4.6340 109a 8.7196 22.5
96a 4.6340 110a 8.7723 3.11

105 singlet∆E (eV): 3.59Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 105a 8.0582 1.72
91a 3.8962 106a 8.2198 5.67
93a 4.0386 105a 8.0582 1.54
93a 4.0386 106a 8.2198 4.55
96a 4.6340 108a 8.6692 3.19
96a 4.6340 110a 8.7723 2.35
97a 5.1491 113a 9.1765 3.48
97a 5.1491 114a 9.2829 11.84
98a 5.1527 113a 9.1765 3.15
98a 5.1527 114a 9.2829 7.71

106 singlet∆E (eV): 3.61Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 103a 6.9557 2.2
87a 2.7689 103a 6.9557 2.74
88a 2.7879 103a 6.9557 24.24
90a 3.7922 106a 8.2198 2.01
91a 3.8962 105a 8.0582 2.08
91a 3.8962 106a 8.2198 17.49
92a 4.0058 105a 8.0582 3.92
92a 4.0058 106a 8.2198 3.28
93a 4.0386 105a 8.0582 3.97
93a 4.0386 106a 8.2198 15.64

107 singlet∆E (eV): 3.61Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 103a 6.9557 4.95
87a 2.7689 103a 6.9557 6.05
88a 2.7879 103a 6.9557 56.29
91a 3.8962 106a 8.2198 5.66
92a 4.0058 105a 8.0582 1.19
92a 4.0058 106a 8.2198 1.06
93a 4.0386 105a 8.0582 2.63
93a 4.0386 106a 8.2198 4.68
94a 4.1490 106a 8.2198 1.14
97a 5.1491 114a 9.2829 2

108 singlet∆E (eV): 3.63Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.7879 103a 6.9557 1.25
97a 5.1491 113a 9.1765 9.43
97a 5.1491 114a 9.2829 12.51
97a 5.1491 115a 9.3653 3.39
97a 5.1491 116a 9.4283 1.32
98a 5.1527 111a 8.9278 1.7
98a 5.1527 113a 9.1765 24.7
98a 5.1527 114a 9.2829 25.15
98a 5.1527 115a 9.3653 5.35
98a 5.1527 116a 9.4283 3.58

109 singlet∆E (eV): 3.63Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 105a 8.0582 15.86
92a 4.0058 106a 8.2198 4.93
93a 4.0386 106a 8.2198 2.36
94a 4.1490 106a 8.2198 2.67
96a 4.6340 111a 8.9278 2.45
97a 5.1491 115a 9.3653 2.83
98a 5.1527 113a 9.1765 1.04
98a 5.1527 114a 9.2829 1.1
98a 5.1527 115a 9.3653 5.92
98a 5.1527 116a 9.4283 1.1

110 singlet∆E (eV): 3.64Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 106a 8.2198 2.77
91a 3.8962 105a 8.0582 1.4
91a 3.8962 106a 8.2198 7.26
92a 4.0058 105a 8.0582 43.33
92a 4.0058 106a 8.2198 9.58
94a 4.1490 106a 8.2198 7.16
98a 5.1527 115a 9.3653 1.44
99a 5.1694 116a 9.4283 1.93
100a 5.6681 118a 9.8983 17.13

111 singlet∆E (eV): 3.66Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 5.1491 111a 8.9278 1.76
97a 5.1491 113a 9.1765 23.71
97a 5.1491 114a 9.2829 8.16
97a 5.1491 115a 9.3653 3.28
97a 5.1491 116a 9.4283 5.32
98a 5.1527 113a 9.1765 4.49
98a 5.1527 114a 9.2829 3.13
98a 5.1527 116a 9.4283 1.29
99a 5.1694 111a 8.9278 1.55
99a 5.1694 113a 9.1765 21.86

112 singlet∆E (eV): 3.66Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 106a 8.2198 2.58
91a 3.8962 107a 8.4653 1.84
92a 4.0058 105a 8.0582 7.61
92a 4.0058 106a 8.2198 4.04
93a 4.0386 106a 8.2198 4.93
93a 4.0386 107a 8.4653 19.14
94a 4.1490 106a 8.2198 2
94a 4.1490 107a 8.4653 47.11
95a 4.4621 107a 8.4653 2.01
95a 4.4621 109a 8.7196 1.12

113 singlet∆E (eV): 3.67Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 105a 8.0582 1.3
93a 4.0386 106a 8.2198 2.97
94a 4.1490 107a 8.4653 1.17
97a 5.1491 113a 9.1765 1.65
97a 5.1491 115a 9.3653 14.25
98a 5.1527 115a 9.3653 9.42
99a 5.1694 115a 9.3653 31.29
100a 5.6681 118a 9.8983 21.56
100a 5.6681 119a 10.0397 4.16

114 singlet∆E (eV): 3.69Osc. strength : 9.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 106a 8.2198 1.87
91a 3.8962 105a 8.0582 1.76
92a 4.0058 105a 8.0582 15.95
92a 4.0058 106a 8.2198 21.98
93a 4.0386 105a 8.0582 1.18
93a 4.0386 106a 8.2198 5.52
93a 4.0386 107a 8.4653 7.01
94a 4.1490 106a 8.2198 5.31
94a 4.1490 107a 8.4653 8.67
97a 5.1491 115a 9.3653 8.34

115 singlet∆E (eV): 3.69Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 105a 8.0582 2.99
91a 3.8962 106a 8.2198 1.08
92a 4.0058 105a 8.0582 1.51
92a 4.0058 106a 8.2198 2.27
93a 4.0386 106a 8.2198 2.82
94a 4.1490 106a 8.2198 2.14
95a 4.4621 108a 8.6692 3.63
96a 4.6340 111a 8.9278 5.65
97a 5.1491 113a 9.1765 1.31
97a 5.1491 115a 9.3653 5.91

116 singlet∆E (eV): 3.70Osc. strength : 1.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.7689 102a 6.8297 84.83
88a 2.7879 102a 6.8297 8.92
97a 5.1491 115a 9.3653 1.1
97a 5.1491 116a 9.4283 1.04

117 singlet∆E (eV): 3.70Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.7689 102a 6.8297 3.33
91a 3.8962 105a 8.0582 2.82
91a 3.8962 106a 8.2198 1.87
93a 4.0386 106a 8.2198 6.31
94a 4.1490 106a 8.2198 2.53
95a 4.4621 108a 8.6692 2.6
96a 4.6340 111a 8.9278 6.59
97a 5.1491 115a 9.3653 8.94
97a 5.1491 116a 9.4283 17.54
97a 5.1491 119a 10.0397 1.11

118 singlet∆E (eV): 3.72Osc. strength : 3.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 105a 8.0582 1.67
90a 3.7922 106a 8.2198 4.25
91a 3.8962 105a 8.0582 29.44
92a 4.0058 105a 8.0582 1.52
92a 4.0058 106a 8.2198 25.33
93a 4.0386 106a 8.2198 20.12
96a 4.6340 110a 8.7723 1.65
97a 5.1491 115a 9.3653 1.11
98a 5.1527 115a 9.3653 2.57
99a 5.1694 115a 9.3653 1.96

119 singlet∆E (eV): 3.73Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 106a 8.2198 3.55
92a 4.0058 106a 8.2198 2.58
93a 4.0386 106a 8.2198 2.65
94a 4.1490 107a 8.4653 2.21
95a 4.4621 108a 8.6692 2.77
95a 4.4621 109a 8.7196 1.26
95a 4.4621 110a 8.7723 1.17
96a 4.6340 108a 8.6692 4.48
96a 4.6340 109a 8.7196 4.8
96a 4.6340 110a 8.7723 21.78

120 singlet∆E (eV): 3.73Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 105a 8.0582 1.04
91a 3.8962 106a 8.2198 1.29
94a 4.1490 107a 8.4653 1.11
95a 4.4621 108a 8.6692 3.63
95a 4.4621 110a 8.7723 1.18
96a 4.6340 108a 8.6692 5.34
96a 4.6340 109a 8.7196 5.46
96a 4.6340 110a 8.7723 20
97a 5.1491 114a 9.2829 1.78
97a 5.1491 115a 9.3653 11.26

121 singlet∆E (eV): 3.75Osc. strength : 1.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 105a 8.0582 43.24
91a 3.8962 106a 8.2198 14.83
92a 4.0058 106a 8.2198 5.34
93a 4.0386 106a 8.2198 12.57
94a 4.1490 106a 8.2198 1.34
95a 4.4621 108a 8.6692 1.75
96a 4.6340 109a 8.7196 2.28
96a 4.6340 110a 8.7723 2.51
96a 4.6340 111a 8.9278 3.28

122 singlet∆E (eV): 3.75Osc. strength : 6.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 105a 8.0582 1.42
93a 4.0386 109a 8.7196 1.46
94a 4.1490 109a 8.7196 1.44
95a 4.4621 108a 8.6692 27.42
95a 4.4621 109a 8.7196 22.04
95a 4.4621 110a 8.7723 1.4
95a 4.4621 111a 8.9278 1.98
96a 4.6340 109a 8.7196 5.81
96a 4.6340 110a 8.7723 21.97
97a 5.1491 116a 9.4283 1.2

123 singlet∆E (eV): 3.77Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 108a 8.6692 6.69
95a 4.4621 109a 8.7196 27.83
95a 4.4621 110a 8.7723 1
95a 4.4621 112a 9.0268 1.62
96a 4.6340 108a 8.6692 1.87
96a 4.6340 109a 8.7196 2.61
96a 4.6340 110a 8.7723 1.41
96a 4.6340 111a 8.9278 19.39
96a 4.6340 112a 9.0268 11.56
96a 4.6340 113a 9.1765 1.04

124 singlet∆E (eV): 3.77Osc. strength : 8.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 105a 8.0582 6.28
90a 3.7922 106a 8.2198 9.68
91a 3.8962 106a 8.2198 1.3
92a 4.0058 107a 8.4653 9.54
93a 4.0386 107a 8.4653 9.34
94a 4.1490 107a 8.4653 3.66
95a 4.4621 108a 8.6692 8.37
95a 4.4621 109a 8.7196 9.31
96a 4.6340 112a 9.0268 10.9
99a 5.1694 114a 9.2829 1.2

125 singlet∆E (eV): 3.78Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 105a 8.0582 2.37
90a 3.7922 106a 8.2198 5.79
91a 3.8962 105a 8.0582 2.14
91a 3.8962 106a 8.2198 2.09
92a 4.0058 107a 8.4653 16.32
93a 4.0386 107a 8.4653 14.08
94a 4.1490 107a 8.4653 8.28
95a 4.4621 108a 8.6692 4.11
95a 4.4621 109a 8.7196 2.14
96a 4.6340 112a 9.0268 10.65

126 singlet∆E (eV): 3.79Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 105a 8.0582 15.35
90a 3.7922 106a 8.2198 34.28
91a 3.8962 106a 8.2198 3.39
92a 4.0058 106a 8.2198 6.73
92a 4.0058 107a 8.4653 9
93a 4.0386 106a 8.2198 3.44
93a 4.0386 107a 8.4653 9.56
94a 4.1490 107a 8.4653 5.28
97a 5.1491 115a 9.3653 2.37

127 singlet∆E (eV): 3.79Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.6340 112a 9.0268 2.42
97a 5.1491 113a 9.1765 3.53
97a 5.1491 114a 9.2829 8.05
97a 5.1491 115a 9.3653 8.18
97a 5.1491 116a 9.4283 20.91
98a 5.1527 114a 9.2829 1.56
98a 5.1527 115a 9.3653 1.8
98a 5.1527 116a 9.4283 7.2
99a 5.1694 113a 9.1765 3.22
99a 5.1694 114a 9.2829 8.13

128 singlet∆E (eV): 3.80Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 108a 8.6692 8.89
95a 4.4621 109a 8.7196 5.96
96a 4.6340 108a 8.6692 1.13
96a 4.6340 111a 8.9278 23.66
96a 4.6340 112a 9.0268 7.03
98a 5.1527 115a 9.3653 1.58
99a 5.1694 115a 9.3653 1.54
100a 5.6681 119a 10.0397 29.24
100a 5.6681 121a 10.1279 1.19
100a 5.6681 122a 10.1738 3.58

129 singlet∆E (eV): 3.81Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.7689 103a 6.9557 7.39
95a 4.4621 108a 8.6692 5.52
95a 4.4621 111a 8.9278 1.23
96a 4.6340 111a 8.9278 15.99
96a 4.6340 112a 9.0268 12.55
97a 5.1491 116a 9.4283 3.94
99a 5.1694 116a 9.4283 3.83
100a 5.6681 119a 10.0397 11.06
100a 5.6681 120a 10.1014 14.52
100a 5.6681 121a 10.1279 1.34

130 singlet∆E (eV): 3.82Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 102a 6.8297 1.14
87a 2.7689 103a 6.9557 76.97
88a 2.7879 103a 6.9557 9.03
100a 5.6681 119a 10.0397 1.7
100a 5.6681 120a 10.1014 2.92
100a 5.6681 121a 10.1279 1.01

131 singlet∆E (eV): 3.82Osc. strength : 4.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.7689 103a 6.9557 1.28
95a 4.4621 108a 8.6692 1.48
95a 4.4621 111a 8.9278 3.03
95a 4.4621 112a 9.0268 3.59
96a 4.6340 111a 8.9278 5.13
96a 4.6340 112a 9.0268 27.03
98a 5.1527 115a 9.3653 2.08
98a 5.1527 116a 9.4283 2.54
98a 5.1527 117a 9.6532 1.11
100a 5.6681 120a 10.1014 24.67

132 singlet∆E (eV): 3.84Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.6693 101a 6.0090 2.29
86a 2.6157 102a 6.8297 3.16
90a 3.7922 105a 8.0582 1.29
97a 5.1491 114a 9.2829 4.38
97a 5.1491 115a 9.3653 2.2
97a 5.1491 116a 9.4283 13.95
97a 5.1491 117a 9.6532 2.26
98a 5.1527 114a 9.2829 8.41
98a 5.1527 115a 9.3653 2.46
98a 5.1527 116a 9.4283 36.37

133 singlet∆E (eV): 3.84Osc. strength : 2.68E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 102a 6.8297 85.28
88a 2.7879 102a 6.8297 6.53
98a 5.1527 116a 9.4283 1.99

134 singlet∆E (eV): 3.85Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.6693 101a 6.0090 3.45
90a 3.7922 105a 8.0582 3.58
96a 4.6340 111a 8.9278 1.23
96a 4.6340 112a 9.0268 1.49
97a 5.1491 116a 9.4283 1.91
98a 5.1527 114a 9.2829 1.56
98a 5.1527 116a 9.4283 2.42
98a 5.1527 117a 9.6532 1.25
99a 5.1694 117a 9.6532 1.21
100a 5.6681 120a 10.1014 20.36

135 singlet∆E (eV): 3.85Osc. strength : 1.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 102a 6.8297 1.94
89a 3.6825 105a 8.0582 6.84
90a 3.7922 105a 8.0582 55.39
90a 3.7922 106a 8.2198 21.66
97a 5.1491 116a 9.4283 1.12
98a 5.1527 116a 9.4283 1.01
100a 5.6681 120a 10.1014 1.27
100a 5.6681 121a 10.1279 1.96

136 singlet∆E (eV): 3.88Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.6693 101a 6.0090 50.01
92a 4.0058 107a 8.4653 3.59
93a 4.0386 107a 8.4653 2.19
94a 4.1490 108a 8.6692 1.71
97a 5.1491 116a 9.4283 2.8
97a 5.1491 117a 9.6532 8.5
99a 5.1694 117a 9.6532 3.25
100a 5.6681 120a 10.1014 4.71
100a 5.6681 121a 10.1279 4
100a 5.6681 122a 10.1738 4.05

137 singlet∆E (eV): 3.88Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.6693 101a 6.0090 6.08
94a 4.1490 108a 8.6692 1.51
97a 5.1491 117a 9.6532 2.51
98a 5.1527 116a 9.4283 5.65
98a 5.1527 117a 9.6532 21.65
98a 5.1527 118a 9.8983 1.95
98a 5.1527 120a 10.1014 1.04
98a 5.1527 122a 10.1738 1.46
99a 5.1694 116a 9.4283 1.65
99a 5.1694 117a 9.6532 15.43

138 singlet∆E (eV): 3.89Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.6693 101a 6.0090 23.97
89a 3.6825 107a 8.4653 1.75
92a 4.0058 107a 8.4653 13.3
93a 4.0386 107a 8.4653 8.92
94a 4.1490 107a 8.4653 3.35
94a 4.1490 108a 8.6692 2.61
94a 4.1490 109a 8.7196 1.02
95a 4.4621 110a 8.7723 1.03
95a 4.4621 111a 8.9278 4.86
97a 5.1491 117a 9.6532 6.95

139 singlet∆E (eV): 3.89Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 107a 8.4653 3.7
93a 4.0386 107a 8.4653 2.75
94a 4.1490 109a 8.7196 2.76
95a 4.4621 111a 8.9278 63.99
95a 4.4621 112a 9.0268 4.08
95a 4.4621 113a 9.1765 3.03
96a 4.6340 111a 8.9278 3.46
96a 4.6340 112a 9.0268 4.5
96a 4.6340 113a 9.1765 1.89

140 singlet∆E (eV): 3.90Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 105a 8.0582 1.31
92a 4.0058 107a 8.4653 2.79
94a 4.1490 108a 8.6692 1.33
95a 4.4621 108a 8.6692 1.11
95a 4.4621 109a 8.7196 2.84
95a 4.4621 110a 8.7723 68.86
95a 4.4621 112a 9.0268 5.52
95a 4.4621 113a 9.1765 1.24
96a 4.6340 110a 8.7723 3.94

141 singlet∆E (eV): 3.90Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.6693 101a 6.0090 1.13
89a 3.6825 107a 8.4653 1.31
92a 4.0058 107a 8.4653 17.32
92a 4.0058 109a 8.7196 1.6
93a 4.0386 107a 8.4653 10.65
94a 4.1490 107a 8.4653 4.52
94a 4.1490 109a 8.7196 4.45
95a 4.4621 111a 8.9278 2.34
97a 5.1491 117a 9.6532 9.98
97a 5.1491 118a 9.8983 1.53

142 singlet∆E (eV): 3.93Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 103a 6.9557 1.02
89a 3.6825 105a 8.0582 44.14
89a 3.6825 106a 8.2198 3.36
90a 3.7922 105a 8.0582 3.61
90a 3.7922 106a 8.2198 2.02
95a 4.4621 112a 9.0268 17.33
96a 4.6340 112a 9.0268 1.01
100a 5.6681 119a 10.0397 1.35
100a 5.6681 122a 10.1738 10.9
100a 5.6681 123a 10.2287 6.63

143 singlet∆E (eV): 3.93Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 105a 8.0582 29.32
89a 3.6825 106a 8.2198 1.73
90a 3.7922 105a 8.0582 1.69
90a 3.7922 106a 8.2198 1.1
94a 4.1490 108a 8.6692 2.51
95a 4.4621 110a 8.7723 11.2
95a 4.4621 112a 9.0268 21.72
96a 4.6340 112a 9.0268 1.66
100a 5.6681 122a 10.1738 8.59
100a 5.6681 123a 10.2287 5.73

144 singlet∆E (eV): 3.93Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 107a 8.4653 1.02
93a 4.0386 108a 8.6692 2.21
94a 4.1490 108a 8.6692 5.01
95a 4.4621 111a 8.9278 2.61
95a 4.4621 112a 9.0268 34.93
96a 4.6340 112a 9.0268 2.8
96a 4.6340 113a 9.1765 1.14
98a 5.1527 117a 9.6532 1.77
99a 5.1694 117a 9.6532 3
100a 5.6681 122a 10.1738 14.61

145 singlet∆E (eV): 3.94Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 105a 8.0582 2.86
92a 4.0058 108a 8.6692 7.04
92a 4.0058 110a 8.7723 1.8
93a 4.0386 108a 8.6692 11.92
93a 4.0386 110a 8.7723 3
94a 4.1490 108a 8.6692 34.63
94a 4.1490 109a 8.7196 1.01
94a 4.1490 110a 8.7723 6.07
95a 4.4621 110a 8.7723 1.75
98a 5.1527 117a 9.6532 1.07

146 singlet∆E (eV): 3.96Osc. strength : 6.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 2.6157 103a 6.9557 88.12
87a 2.7689 103a 6.9557 1.75
88a 2.7879 103a 6.9557 5.77
89a 3.6825 105a 8.0582 1.57

147 singlet∆E (eV): 3.97Osc. strength : 3.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 107a 8.4653 9.5
92a 4.0058 108a 8.6692 3.23
92a 4.0058 109a 8.7196 19.81
93a 4.0386 107a 8.4653 1.16
93a 4.0386 108a 8.6692 1.17
93a 4.0386 109a 8.7196 2.22
94a 4.1490 107a 8.4653 1.02
94a 4.1490 108a 8.6692 1.94
94a 4.1490 109a 8.7196 37.58
94a 4.1490 110a 8.7723 1.98

148 singlet∆E (eV): 4.00Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 1.6693 101a 6.0090 1.16
89a 3.6825 106a 8.2198 3.03
92a 4.0058 109a 8.7196 2
94a 4.1490 109a 8.7196 3.03
96a 4.6340 114a 9.2829 1.14
97a 5.1491 114a 9.2829 1.27
97a 5.1491 117a 9.6532 21.39
97a 5.1491 120a 10.1014 1.32
98a 5.1527 117a 9.6532 13.79
98a 5.1527 122a 10.1738 1.59

149 singlet∆E (eV): 4.00Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 105a 8.0582 7.38
89a 3.6825 106a 8.2198 78.17
90a 3.7922 106a 8.2198 1.28
91a 3.8962 106a 8.2198 1.14
92a 4.0058 106a 8.2198 1.43
97a 5.1491 117a 9.6532 1.91
99a 5.1694 117a 9.6532 1.57

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 106a 8.2198 1.25
96a 4.6340 113a 9.1765 5.6
97a 5.1491 117a 9.6532 10.61
97a 5.1491 118a 9.8983 1.59
97a 5.1491 120a 10.1014 3.42
97a 5.1491 122a 10.1738 1.48
97a 5.1491 125a 10.4502 1.54
97a 5.1491 126a 10.4623 2.43
98a 5.1527 114a 9.2829 3.57
98a 5.1527 117a 9.6532 14.03

151 singlet∆E (eV): 4.02Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.2161 102a 6.8297 97.87

152 singlet∆E (eV): 4.02Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 4.4621 111a 8.9278 1.08
96a 4.6340 113a 9.1765 8.86
96a 4.6340 114a 9.2829 5.88
96a 4.6340 115a 9.3653 2.22
97a 5.1491 114a 9.2829 1.34
97a 5.1491 119a 10.0397 5.78
97a 5.1491 122a 10.1738 1.55
97a 5.1491 124a 10.3832 5.08
97a 5.1491 125a 10.4502 1.21
97a 5.1491 126a 10.4623 1.18

153 singlet∆E (eV): 4.03Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1490 109a 8.7196 1.59
95a 4.4621 111a 8.9278 1.66
96a 4.6340 111a 8.9278 1.65
96a 4.6340 113a 9.1765 28.61
96a 4.6340 114a 9.2829 7.12
96a 4.6340 115a 9.3653 1.17
97a 5.1491 117a 9.6532 2.39
97a 5.1491 119a 10.0397 3.71
97a 5.1491 124a 10.3832 2.94
97a 5.1491 125a 10.4502 1.4

154 singlet∆E (eV): 4.03Osc. strength : 9.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 4.6340 111a 8.9278 1.13
96a 4.6340 113a 9.1765 19.51
97a 5.1491 117a 9.6532 9.38
97a 5.1491 119a 10.0397 1.37
99a 5.1694 117a 9.6532 4.04
99a 5.1694 119a 10.0397 1.7
99a 5.1694 124a 10.3832 1.59
99a 5.1694 126a 10.4623 1.36
100a 5.6681 122a 10.1738 7.56
100a 5.6681 123a 10.2287 25.3

155 singlet∆E (eV): 4.07Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 107a 8.4653 4.78
90a 3.7922 107a 8.4653 10.46
91a 3.8962 107a 8.4653 71.47
93a 4.0386 109a 8.7196 1.6
94a 4.1490 107a 8.4653 3.31
94a 4.1490 109a 8.7196 1.8

156 singlet∆E (eV): 4.08Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 8.7
96a 4.6340 113a 9.1765 1.72
96a 4.6340 114a 9.2829 4.34
96a 4.6340 115a 9.3653 1.21
97a 5.1491 117a 9.6532 7.71
97a 5.1491 119a 10.0397 3.44
98a 5.1527 117a 9.6532 4.11
98a 5.1527 119a 10.0397 1.56
99a 5.1694 117a 9.6532 1.12
100a 5.6681 122a 10.1738 6.71

157 singlet∆E (eV): 4.09Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 1.26
95a 4.4621 113a 9.1765 2.77
95a 4.4621 114a 9.2829 2.57
96a 4.6340 115a 9.3653 14.91
96a 4.6340 116a 9.4283 1.6
96a 4.6340 117a 9.6532 1.04
97a 5.1491 119a 10.0397 8.45
98a 5.1527 118a 9.8983 1.39
98a 5.1527 119a 10.0397 7.26
98a 5.1527 120a 10.1014 1.72

158 singlet∆E (eV): 4.11Osc. strength : 3.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 6.07
93a 4.0386 108a 8.6692 1.77
94a 4.1490 108a 8.6692 1.54
95a 4.4621 113a 9.1765 2.14
95a 4.4621 114a 9.2829 2.46
95a 4.4621 115a 9.3653 1.1
96a 4.6340 113a 9.1765 11.74
96a 4.6340 114a 9.2829 43.11
96a 4.6340 115a 9.3653 2.44
96a 4.6340 116a 9.4283 3.14

159 singlet∆E (eV): 4.12Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 107a 8.4653 1.83
91a 3.8962 107a 8.4653 3.2
91a 3.8962 109a 8.7196 2.04
92a 4.0058 108a 8.6692 2.8
92a 4.0058 109a 8.7196 26.07
93a 4.0386 107a 8.4653 1.37
93a 4.0386 108a 8.6692 7.1
93a 4.0386 109a 8.7196 19.48
94a 4.1490 108a 8.6692 1.1
94a 4.1490 109a 8.7196 3.84

160 singlet∆E (eV): 4.13Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 2.2161 103a 6.9557 86.98
100a 5.6681 126a 10.4623 4.04

161 singlet∆E (eV): 4.14Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 1.66
85a 2.2161 103a 6.9557 3.37
90a 3.7922 107a 8.4653 2.25
91a 3.8962 107a 8.4653 1.58
92a 4.0058 109a 8.7196 4.26
93a 4.0386 109a 8.7196 5.19
94a 4.1490 109a 8.7196 2.49
95a 4.4621 113a 9.1765 25.34
95a 4.4621 114a 9.2829 17.67
95a 4.4621 115a 9.3653 2.82

162 singlet∆E (eV): 4.14Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 6.72
85a 2.2161 103a 6.9557 5.19
88a 2.7879 104a 7.5199 2.69
93a 4.0386 108a 8.6692 1.21
95a 4.4621 113a 9.1765 6.76
95a 4.4621 114a 9.2829 3.3
96a 4.6340 114a 9.2829 1.45
96a 4.6340 116a 9.4283 2.47
96a 4.6340 117a 9.6532 2.95
97a 5.1491 117a 9.6532 1.36

163 singlet∆E (eV): 4.15Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 1.67
86a 2.6157 104a 7.5199 5.55
87a 2.7689 104a 7.5199 6.88
88a 2.7879 104a 7.5199 69.98
93a 4.0386 108a 8.6692 1.41
100a 5.6681 126a 10.4623 3.07

164 singlet∆E (eV): 4.15Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 7.71
88a 2.7879 104a 7.5199 6.5
90a 3.7922 107a 8.4653 5.39
91a 3.8962 108a 8.6692 8.88
91a 3.8962 110a 8.7723 1.62
93a 4.0386 108a 8.6692 17.63
93a 4.0386 110a 8.7723 1.65
94a 4.1490 108a 8.6692 13.11
94a 4.1490 109a 8.7196 2.5
94a 4.1490 111a 8.9278 2.91

165 singlet∆E (eV): 4.17Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 51.19
89a 3.6825 107a 8.4653 1.7
91a 3.8962 108a 8.6692 4.18
93a 4.0386 108a 8.6692 8.76
93a 4.0386 109a 8.7196 2.23
94a 4.1490 108a 8.6692 4.24
96a 4.6340 115a 9.3653 1.41
99a 5.1694 118a 9.8983 1.98
100a 5.6681 124a 10.3832 7.04
100a 5.6681 126a 10.4623 1.09

166 singlet∆E (eV): 4.17Osc. strength : 2.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 2.7879 104a 7.5199 1.96
89a 3.6825 107a 8.4653 10.85
90a 3.7922 107a 8.4653 52.64
91a 3.8962 107a 8.4653 11.68
92a 4.0058 108a 8.6692 1.07
92a 4.0058 109a 8.7196 1.67
93a 4.0386 109a 8.7196 2.53
94a 4.1490 108a 8.6692 2.23
94a 4.1490 109a 8.7196 1.27
94a 4.1490 110a 8.7723 1.99

167 singlet∆E (eV): 4.18Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 1.16
89a 3.6825 107a 8.4653 6.78
90a 3.7922 107a 8.4653 12.02
92a 4.0058 109a 8.7196 1.38
93a 4.0386 109a 8.7196 1.57
94a 4.1490 110a 8.7723 1.56
95a 4.4621 115a 9.3653 4.14
96a 4.6340 113a 9.1765 1.34
96a 4.6340 114a 9.2829 1.04
96a 4.6340 115a 9.3653 15.11

168 singlet∆E (eV): 4.20Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 107a 8.4653 8.37
91a 3.8962 107a 8.4653 1.19
91a 3.8962 108a 8.6692 12.46
91a 3.8962 110a 8.7723 1.01
92a 4.0058 108a 8.6692 4.15
92a 4.0058 110a 8.7723 1.97
93a 4.0386 108a 8.6692 7.97
94a 4.1490 108a 8.6692 6.01
94a 4.1490 109a 8.7196 2.73
94a 4.1490 110a 8.7723 40.29

169 singlet∆E (eV): 4.20Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 1.3875 101a 6.0090 4.51
89a 3.6825 107a 8.4653 50.51
90a 3.7922 107a 8.4653 9.48
91a 3.8962 107a 8.4653 1.26
92a 4.0058 107a 8.4653 1.7
93a 4.0386 109a 8.7196 1.04
94a 4.1490 110a 8.7723 3.25
96a 4.6340 115a 9.3653 1.02
98a 5.1527 118a 9.8983 1.14
99a 5.1694 118a 9.8983 2

170 singlet∆E (eV): 4.21Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 108a 8.6692 1.72
93a 4.0386 111a 8.9278 1.92
94a 4.1490 110a 8.7723 1.28
94a 4.1490 111a 8.9278 8.33
95a 4.4621 113a 9.1765 11.37
95a 4.4621 115a 9.3653 2.3
96a 4.6340 114a 9.2829 6.18
96a 4.6340 115a 9.3653 23.21
96a 4.6340 116a 9.4283 10.7
97a 5.1491 118a 9.8983 1.83

171 singlet∆E (eV): 4.22Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 108a 8.6692 5.43
92a 4.0058 109a 8.7196 1.57
92a 4.0058 111a 8.9278 1.52
93a 4.0386 112a 9.0268 1.2
94a 4.1490 110a 8.7723 5.44
94a 4.1490 111a 8.9278 41.54
94a 4.1490 112a 9.0268 12.2
94a 4.1490 113a 9.1765 2.09
95a 4.4621 115a 9.3653 1.32
96a 4.6340 115a 9.3653 3.53

172 singlet∆E (eV): 4.24Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 108a 8.6692 1.56
93a 4.0386 109a 8.7196 1.41
93a 4.0386 110a 8.7723 1.46
93a 4.0386 112a 9.0268 7.72
94a 4.1490 111a 8.9278 4.95
94a 4.1490 112a 9.0268 3.13
95a 4.4621 113a 9.1765 4.43
95a 4.4621 114a 9.2829 1.08
96a 4.6340 116a 9.4283 9.99
97a 5.1491 118a 9.8983 6.75

173 singlet∆E (eV): 4.24Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 108a 8.6692 5.3
92a 4.0058 112a 9.0268 2.55
93a 4.0386 108a 8.6692 3.47
93a 4.0386 109a 8.7196 2.22
93a 4.0386 110a 8.7723 4.51
93a 4.0386 112a 9.0268 17.04
94a 4.1490 110a 8.7723 2.7
94a 4.1490 111a 8.9278 1.94
94a 4.1490 112a 9.0268 41.67
95a 4.4621 115a 9.3653 1.77

174 singlet∆E (eV): 4.25Osc. strength : 7.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 108a 8.6692 1.18
90a 3.7922 108a 8.6692 2.39
91a 3.8962 108a 8.6692 17.42
91a 3.8962 110a 8.7723 2.41
92a 4.0058 108a 8.6692 15.78
92a 4.0058 109a 8.7196 4.26
92a 4.0058 111a 8.9278 2.98
93a 4.0386 108a 8.6692 15.1
93a 4.0386 109a 8.7196 1.35
93a 4.0386 110a 8.7723 4.44

175 singlet∆E (eV): 4.25Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 112a 9.0268 2.05
90a 3.7922 112a 9.0268 1.81
91a 3.8962 108a 8.6692 1.23
92a 4.0058 112a 9.0268 2.65
93a 4.0386 111a 8.9278 5.66
93a 4.0386 112a 9.0268 41.85
94a 4.1490 110a 8.7723 2.11
94a 4.1490 112a 9.0268 13.77
95a 4.4621 113a 9.1765 1.21
96a 4.6340 116a 9.4283 1.98

176 singlet∆E (eV): 4.27Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 108a 8.6692 2.36
93a 4.0386 110a 8.7723 1.01
94a 4.1490 111a 8.9278 1.24
94a 4.1490 112a 9.0268 4.57
95a 4.4621 113a 9.1765 3.77
95a 4.4621 114a 9.2829 2.36
95a 4.4621 115a 9.3653 4.44
96a 4.6340 114a 9.2829 2.36
96a 4.6340 116a 9.4283 4.86
97a 5.1491 118a 9.8983 6.86

177 singlet∆E (eV): 4.27Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 108a 8.6692 1.41
91a 3.8962 108a 8.6692 5.58
91a 3.8962 110a 8.7723 1.02
92a 4.0058 108a 8.6692 17.18
93a 4.0386 108a 8.6692 1.99
93a 4.0386 110a 8.7723 2.65
94a 4.1490 108a 8.6692 1.24
94a 4.1490 109a 8.7196 1.07
94a 4.1490 110a 8.7723 5.29
94a 4.1490 111a 8.9278 2.74

178 singlet∆E (eV): 4.27Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 108a 8.6692 4.13
92a 4.0058 108a 8.6692 13.42
92a 4.0058 109a 8.7196 1.44
93a 4.0386 108a 8.6692 4.06
93a 4.0386 109a 8.7196 8.29
94a 4.1490 108a 8.6692 1.21
94a 4.1490 109a 8.7196 5.44
94a 4.1490 110a 8.7723 4.24
94a 4.1490 111a 8.9278 8.09
94a 4.1490 112a 9.0268 4.28

179 singlet∆E (eV): 4.28Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 4.0386 112a 9.0268 2.87
94a 4.1490 112a 9.0268 1.24
95a 4.4621 115a 9.3653 1.72
95a 4.4621 116a 9.4283 2.08
96a 4.6340 116a 9.4283 3.11
97a 5.1491 122a 10.1738 4.1
97a 5.1491 127a 10.5737 1.68
98a 5.1527 118a 9.8983 9.58
98a 5.1527 119a 10.0397 2.17
98a 5.1527 122a 10.1738 1.1

180 singlet∆E (eV): 4.29Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 107a 8.4653 1.25
91a 3.8962 108a 8.6692 5.1
92a 4.0058 109a 8.7196 12.91
93a 4.0386 109a 8.7196 29.24
93a 4.0386 111a 8.9278 4.67
93a 4.0386 112a 9.0268 2.91
94a 4.1490 108a 8.6692 3.87
94a 4.1490 109a 8.7196 9.57
94a 4.1490 111a 8.9278 4.56
95a 4.4621 113a 9.1765 1.74

181 singlet∆E (eV): 4.29Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 108a 8.6692 2.67
93a 4.0386 110a 8.7723 1.77
95a 4.4621 113a 9.1765 4.3
95a 4.4621 114a 9.2829 8.58
95a 4.4621 116a 9.4283 1.09
96a 4.6340 116a 9.4283 2.91
97a 5.1491 118a 9.8983 22.85
97a 5.1491 119a 10.0397 1.84
98a 5.1527 118a 9.8983 9.32
98a 5.1527 122a 10.1738 3.31

182 singlet∆E (eV): 4.30Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 108a 8.6692 1.49
91a 3.8962 108a 8.6692 1.31
92a 4.0058 108a 8.6692 6.38
92a 4.0058 109a 8.7196 2.72
92a 4.0058 111a 8.9278 3.8
93a 4.0386 109a 8.7196 3.87
93a 4.0386 110a 8.7723 3.59
94a 4.1490 111a 8.9278 5.64
94a 4.1490 112a 9.0268 1.55
95a 4.4621 113a 9.1765 1.29

183 singlet∆E (eV): 4.31Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 111a 8.9278 2.51
93a 4.0386 110a 8.7723 7.7
93a 4.0386 111a 8.9278 2.1
95a 4.4621 113a 9.1765 1.6
95a 4.4621 114a 9.2829 1.51
95a 4.4621 115a 9.3653 8.11
95a 4.4621 116a 9.4283 3.25
96a 4.6340 116a 9.4283 5.09
97a 5.1491 119a 10.0397 5.21
97a 5.1491 120a 10.1014 1.14

184 singlet∆E (eV): 4.32Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 4.1490 111a 8.9278 1.11
95a 4.4621 113a 9.1765 2.81
95a 4.4621 115a 9.3653 14.59
95a 4.4621 116a 9.4283 1.01
96a 4.6340 115a 9.3653 2.6
96a 4.6340 116a 9.4283 2.28
96a 4.6340 117a 9.6532 1.22
97a 5.1491 118a 9.8983 22.68
97a 5.1491 120a 10.1014 1.27
97a 5.1491 122a 10.1738 3

185 singlet∆E (eV): 4.32Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 108a 8.6692 6.06
92a 4.0058 111a 8.9278 2.37
93a 4.0386 110a 8.7723 49.18
93a 4.0386 111a 8.9278 1.65
93a 4.0386 112a 9.0268 1.8
94a 4.1490 110a 8.7723 7.79
95a 4.4621 113a 9.1765 5.63
95a 4.4621 114a 9.2829 7.82
95a 4.4621 115a 9.3653 1.5
96a 4.6340 116a 9.4283 1.65

186 singlet∆E (eV): 4.33Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 111a 8.9278 1.97
93a 4.0386 112a 9.0268 1.01
95a 4.4621 115a 9.3653 4.52
95a 4.4621 116a 9.4283 3.84
96a 4.6340 114a 9.2829 1.11
96a 4.6340 116a 9.4283 3.96
97a 5.1491 118a 9.8983 1.95
97a 5.1491 119a 10.0397 17.98
97a 5.1491 127a 10.5737 1.16
98a 5.1527 118a 9.8983 8.93

187 singlet∆E (eV): 4.34Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.7689 104a 7.5199 81.76
88a 2.7879 104a 7.5199 10

188 singlet∆E (eV): 4.34Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 2.7689 104a 7.5199 2.04
91a 3.8962 108a 8.6692 1.63
92a 4.0058 111a 8.9278 6.23
93a 4.0386 110a 8.7723 5.9
93a 4.0386 111a 8.9278 12.08
95a 4.4621 114a 9.2829 1.5
95a 4.4621 115a 9.3653 2.78
95a 4.4621 116a 9.4283 5.15
96a 4.6340 115a 9.3653 2
96a 4.6340 117a 9.6532 7.04

189 singlet∆E (eV): 4.35Osc. strength : 8.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 108a 8.6692 1.08
89a 3.6825 109a 8.7196 1.7
90a 3.7922 108a 8.6692 12.53
90a 3.7922 109a 8.7196 2.58
90a 3.7922 111a 8.9278 3.06
92a 4.0058 109a 8.7196 1.47
92a 4.0058 110a 8.7723 2.74
92a 4.0058 111a 8.9278 22.54
93a 4.0386 110a 8.7723 2.07
94a 4.1490 111a 8.9278 1.32

190 singlet∆E (eV): 4.36Osc. strength : 5.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 108a 8.6692 6.97
90a 3.7922 109a 8.7196 2.9
90a 3.7922 111a 8.9278 2.92
91a 3.8962 109a 8.7196 1.92
92a 4.0058 108a 8.6692 1.17
92a 4.0058 109a 8.7196 2.46
92a 4.0058 110a 8.7723 1.56
92a 4.0058 111a 8.9278 1.08
93a 4.0386 109a 8.7196 1.46
93a 4.0386 111a 8.9278 27.73

191 singlet∆E (eV): 4.36Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 4.0058 110a 8.7723 2.53
92a 4.0058 111a 8.9278 1.35
95a 4.4621 116a 9.4283 6.61
96a 4.6340 114a 9.2829 1.82
96a 4.6340 122a 10.1738 1.25
97a 5.1491 119a 10.0397 1.25
97a 5.1491 120a 10.1014 6.14
97a 5.1491 122a 10.1738 3.36
97a 5.1491 123a 10.2287 3.86
97a 5.1491 124a 10.3832 1.59

192 singlet∆E (eV): 4.37Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 108a 8.6692 3.09
89a 3.6825 109a 8.7196 3.4
90a 3.7922 108a 8.6692 1.81
90a 3.7922 109a 8.7196 20
90a 3.7922 110a 8.7723 1.16
91a 3.8962 109a 8.7196 17.44
91a 3.8962 111a 8.9278 3.49
92a 4.0058 110a 8.7723 12.51
92a 4.0058 111a 8.9278 6.03
93a 4.0386 111a 8.9278 4.96

193 singlet∆E (eV): 4.38Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 110a 8.7723 1.01
90a 3.7922 108a 8.6692 1.79
91a 3.8962 109a 8.7196 1.48
91a 3.8962 111a 8.9278 1.05
92a 4.0058 108a 8.6692 1.87
92a 4.0058 109a 8.7196 1.65
92a 4.0058 110a 8.7723 46.9
92a 4.0058 111a 8.9278 12.58
92a 4.0058 112a 9.0268 1.79
92a 4.0058 113a 9.1765 1.51

194 singlet∆E (eV): 4.39Osc. strength : 5.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 108a 8.6692 1.14
92a 4.0058 110a 8.7723 3.13
92a 4.0058 111a 8.9278 2.75
93a 4.0386 111a 8.9278 3.83
95a 4.4621 114a 9.2829 1.7
95a 4.4621 116a 9.4283 6.68
96a 4.6340 117a 9.6532 13.1
97a 5.1491 119a 10.0397 2.24
97a 5.1491 121a 10.1279 3.21
97a 5.1491 122a 10.1738 3.81

195 singlet∆E (eV): 4.39Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 109a 8.7196 2.79
91a 3.8962 109a 8.7196 1.31
91a 3.8962 110a 8.7723 1.39
92a 4.0058 111a 8.9278 2.31
93a 4.0386 111a 8.9278 3.31
95a 4.4621 114a 9.2829 1.02
95a 4.4621 116a 9.4283 37.34
95a 4.4621 117a 9.6532 2.3
96a 4.6340 116a 9.4283 9.06
96a 4.6340 117a 9.6532 4.22

196 singlet∆E (eV): 4.41Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 108a 8.6692 10.56
90a 3.7922 109a 8.7196 2.99
90a 3.7922 111a 8.9278 2.02
91a 3.8962 109a 8.7196 22.34
91a 3.8962 110a 8.7723 3.33
91a 3.8962 111a 8.9278 11.2
91a 3.8962 112a 9.0268 1.84
91a 3.8962 113a 9.1765 2.56
92a 4.0058 110a 8.7723 1.71
92a 4.0058 111a 8.9278 7.06

197 singlet∆E (eV): 4.42Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 3.7922 109a 8.7196 2.7
91a 3.8962 109a 8.7196 10.12
91a 3.8962 111a 8.9278 9.46
95a 4.4621 117a 9.6532 1.93
96a 4.6340 117a 9.6532 9.17
97a 5.1491 123a 10.2287 1
98a 5.1527 120a 10.1014 1.38
98a 5.1527 123a 10.2287 1.81
99a 5.1694 120a 10.1014 1.74
100a 5.6681 125a 10.4502 1.87

198 singlet∆E (eV): 4.43Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 108a 8.6692 6.44
90a 3.7922 108a 8.6692 18.67
90a 3.7922 109a 8.7196 9.78
91a 3.8962 111a 8.9278 7.85
92a 4.0058 108a 8.6692 3.15
92a 4.0058 110a 8.7723 4.64
92a 4.0058 111a 8.9278 2.81
94a 4.1490 113a 9.1765 1.25
94a 4.1490 114a 9.2829 1.99
96a 4.6340 117a 9.6532 5.62

199 singlet∆E (eV): 4.43Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 3.8962 109a 8.7196 1.2
92a 4.0058 110a 8.7723 1.91
92a 4.0058 112a 9.0268 79.24
93a 4.0386 112a 9.0268 5.95
94a 4.1490 113a 9.1765 3.09
94a 4.1490 114a 9.2829 1.27

200 singlet∆E (eV): 4.44Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 3.6825 108a 8.6692 1.49
90a 3.7922 108a 8.6692 3.86
90a 3.7922 109a 8.7196 1.61
91a 3.8962 109a 8.7196 4.13
91a 3.8962 110a 8.7723 4.36
91a 3.8962 111a 8.9278 2.35
91a 3.8962 112a 9.0268 2.85
92a 4.0058 110a 8.7723 2.06
95a 4.4621 117a 9.6532 7.36
96a 4.6340 117a 9.6532 15.11

Final results

Total Energy -1890.71285115 Eh
Final Single Point Energy -1890.76094284
Nuclear Repulsion 2538.14491637 Eh

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