GENERAL INFO

Title: /Principal_dataset/3j 3j-f-anion__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328680
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 C20 1.784766
S2 C18 1.786040
N3 H25 1.008060
N3 C21 1.391352
N3 H26 1.028588
N4 H27 1.031526
N4 C15 1.381011
N4 H28 1.007283
O5 C24 1.269958
O6 C14 1.272226
C7 C13 1.520275
C7 H29 1.099417
C7 C23 1.523062
C7 C11 1.512766
C8 C9 1.359963
C8 H30 1.081550
C8 S10 1.720089
C9 C11 1.428369
C9 H31 1.082684
S10 C12 1.718760
C11 C12 1.363981
C12 H32 1.079857
C13 C14 1.436998
C13 C15 1.388987
C14 N16 1.368070
C15 N17 1.346216
N16 C18 1.331050
N17 C18 1.344045
N19 C20 1.345293
N19 C21 1.343211
C20 N22 1.330331
C21 C23 1.389527
N22 C24 1.369496
C23 C24 1.433289

Total SCF energy

Value Units
Total Energy -2172.14756437 Eh
Nuclear Repulsion 2416.48117561 Eh
Electronic Energy -4588.62873998 Eh
One Electron Energy -7878.89800048 Eh
Two Electron Energy 3290.26926050 Eh
Potential Energy -4337.25729404 Eh
Kinetic Energy 2165.10972967 Eh
Virial Ratio 2.00325057

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.57586 -1.18204 2.39382
y -1.01385 1.67072 0.65687
z 5.47075 0.83775 6.30849
μ [Debye] 17.23161

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 -79.826084 0.00 0 0.0000
1 singlet -79.819149 .19 1522 6570.808 3.15E-04 2.49E-01 -6.46E-02 -4.49E-02 2.61E-01
2 singlet -79.808452 .48 3870 2584.209 3.49E-03 2.91E-01 1.08E-01 4.48E-01 5.45E-01
3 singlet -79.807430 .51 4094 2442.686 5.46E-04 8.31E-02 1.46E-02 1.91E-01 2.09E-01
4 singlet -79.806937 .52 4202 2379.733 2.40E-04 1.37E-01 -8.75E-03 9.00E-05 1.37E-01
5 singlet -79.788535 1.02 8241 1213.473 7.41E-05 2.39E-02 -4.34E-03 -4.87E-02 5.44E-02
6 singlet -79.785219 1.11 8969 1114.989 2.23E-04 5.76E-02 4.49E-02 5.35E-02 9.06E-02
7 singlet -79.783014 1.17 9453 1057.922 1.14E-03 -6.81E-02 -7.52E-02 -1.72E-01 2.00E-01
8 singlet -79.772979 1.45 11655 857.996 2.57E-04 -3.03E-02 -7.42E-02 -2.90E-02 8.53E-02
9 singlet -79.772123 1.47 11843 844.397 1.52E-03 1.29E-01 5.24E-02 1.51E-01 2.06E-01
10 singlet -79.771253 1.49 12034 830.995 5.28E-03 -2.19E-01 1.57E-01 2.67E-01 3.80E-01
11 singlet -79.769379 1.54 12445 803.525 8.21E-04 -2.44E-02 8.04E-03 -1.45E-01 1.47E-01
12 singlet -79.767787 1.59 12795 781.582 4.73E-04 -3.73E-02 5.53E-02 8.78E-02 1.10E-01
13 singlet -79.766822 1.61 13006 768.867 1.33E-04 5.63E-02 1.25E-02 -6.23E-03 5.80E-02
14 singlet -79.763419 1.71 13753 727.112 1.73E-04 -2.94E-02 -5.72E-02 -3.43E-03 6.44E-02
15 singlet -79.762814 1.72 13886 720.158 1.04E-03 1.47E-01 -1.89E-02 5.23E-02 1.57E-01
16 singlet -79.760964 1.77 14292 699.695 1.81E-04 4.03E-02 -3.10E-02 3.98E-02 6.46E-02
17 singlet -79.759599 1.81 14592 685.333 3.81E-03 5.60E-02 -7.58E-02 -2.77E-01 2.93E-01
18 singlet -79.758228 1.85 14892 671.486 3.01E-04 1.31E-02 2.66E-02 7.60E-02 8.16E-02
19 singlet -79.754782 1.94 15649 639.034 3.27E-03 1.61E-01 -1.40E-02 2.06E-01 2.62E-01
20 singlet -79.754162 1.96 15785 633.520 1.31E-02 1.22E-01 4.93E-01 1.23E-01 5.23E-01
21 singlet -79.753267 1.98 15981 625.738 1.72E-02 -1.41E-01 -5.76E-01 -4.53E-02 5.95E-01
22 singlet -79.752801 1.99 16084 621.754 1.88E-02 -2.09E-01 1.46E-01 -5.66E-01 6.21E-01
23 singlet -79.751815 2.02 16300 613.500 4.48E-03 -1.25E-01 1.97E-01 -1.89E-01 3.01E-01
24 singlet -79.749680 2.08 16769 596.356 1.32E-02 -5.85E-03 -7.87E-02 -5.03E-01 5.09E-01
25 singlet -79.748405 2.11 17048 586.568 2.97E-03 -1.59E-01 1.68E-01 -6.10E-02 2.39E-01
26 singlet -79.748244 2.12 17084 585.360 1.94E-03 -3.92E-02 -1.87E-01 2.56E-02 1.93E-01
27 singlet -79.748112 2.12 17113 584.368 8.65E-03 -1.73E-01 3.68E-01 -1.65E-02 4.08E-01
28 singlet -79.747619 2.14 17221 580.693 8.70E-03 -3.15E-01 -2.09E-01 -1.51E-01 4.08E-01
29 singlet -79.746244 2.17 17523 570.695 6.09E-03 8.96E-02 2.32E-01 2.29E-01 3.38E-01
30 singlet -79.745851 2.18 17609 567.895 1.07E-02 -1.63E-01 -3.35E-01 2.46E-01 4.47E-01
31 singlet -79.744278 2.23 17954 556.979 8.21E-04 1.68E-02 7.15E-03 1.21E-01 1.22E-01
32 singlet -79.743852 2.24 18048 554.090 3.36E-03 -5.82E-02 -2.40E-01 1.02E-02 2.47E-01
33 singlet -79.743693 2.24 18083 553.021 2.76E-03 -4.56E-02 -2.08E-01 -6.79E-02 2.24E-01
34 singlet -79.741306 2.31 18606 537.453 2.28E-04 -3.92E-02 9.02E-03 -4.91E-02 6.35E-02
35 singlet -79.740498 2.33 18784 532.377 5.75E-03 -1.89E-01 7.53E-02 -2.43E-01 3.17E-01
36 singlet -79.739317 2.36 19043 525.130 2.61E-04 -2.60E-02 -2.96E-02 5.44E-02 6.72E-02
37 singlet -79.736918 2.43 19570 511.002 1.91E-03 1.49E-02 6.09E-02 -1.68E-01 1.79E-01
38 singlet -79.736185 2.45 19730 506.835 1.22E-03 -3.40E-02 -9.42E-02 -1.01E-01 1.42E-01
39 singlet -79.733655 2.52 20286 492.964 1.16E-04 3.28E-02 1.91E-02 -2.11E-02 4.34E-02
40 singlet -79.732880 2.54 20456 488.862 1.03E-03 -4.67E-02 2.19E-02 -1.18E-01 1.29E-01
41 singlet -79.731748 2.57 20704 482.997 8.17E-04 -6.07E-02 9.55E-02 1.32E-02 1.14E-01
42 singlet -79.731062 2.59 20855 479.514 1.40E-03 -6.93E-03 3.45E-02 -1.44E-01 1.48E-01
43 singlet -79.730937 2.59 20882 478.880 1.26E-03 5.41E-02 -4.52E-02 -1.22E-01 1.40E-01
44 singlet -79.730406 2.60 20999 476.225 1.33E-03 1.04E-01 7.48E-02 -6.68E-02 1.44E-01
45 singlet -79.729588 2.63 21178 472.185 8.37E-04 5.50E-02 -7.21E-02 -6.91E-02 1.14E-01
46 singlet -79.728587 2.65 21398 467.341 5.94E-03 1.13E-01 -7.62E-03 2.80E-01 3.02E-01
47 singlet -79.728394 2.66 21440 466.417 1.31E-03 6.70E-02 -2.87E-02 -1.22E-01 1.42E-01
48 singlet -79.727903 2.67 21548 464.081 9.28E-05 -3.05E-02 -2.12E-02 5.53E-03 3.76E-02
49 singlet -79.727498 2.68 21637 462.179 3.81E-03 1.28E-01 1.93E-02 2.02E-01 2.40E-01
50 singlet -79.727308 2.69 21679 461.290 2.12E-03 -1.57E-01 7.34E-02 -4.50E-02 1.79E-01
51 singlet -79.726020 2.72 21961 455.352 1.26E-04 -7.57E-03 2.40E-02 -3.55E-02 4.35E-02
52 singlet -79.725397 2.74 22098 452.531 3.66E-04 3.95E-02 -5.14E-02 3.53E-02 7.39E-02
53 singlet -79.725228 2.74 22135 451.774 1.67E-04 3.71E-02 2.30E-02 2.40E-02 4.98E-02
54 singlet -79.724564 2.76 22281 448.820 1.13E-04 2.76E-02 -1.19E-02 2.77E-02 4.09E-02
55 singlet -79.724325 2.77 22333 447.767 5.05E-04 -4.05E-02 -6.27E-02 -4.32E-02 8.63E-02
56 singlet -79.724206 2.77 22359 447.242 9.75E-04 -3.10E-02 -5.55E-02 -1.01E-01 1.19E-01
57 singlet -79.723963 2.78 22413 446.177 1.25E-03 1.32E-01 1.05E-02 -2.62E-02 1.35E-01
58 singlet -79.723493 2.79 22516 444.134 3.16E-03 -2.20E-02 1.99E-01 -7.76E-02 2.15E-01
59 singlet -79.722798 2.81 22669 441.144 2.80E-04 -4.32E-02 4.78E-03 -4.66E-02 6.37E-02
60 singlet -79.722626 2.82 22706 440.413 1.97E-03 7.44E-02 -3.77E-02 -1.46E-01 1.69E-01
61 singlet -79.722300 2.82 22778 439.027 1.09E-03 -4.37E-02 -1.01E-01 5.97E-02 1.25E-01
62 singlet -79.721858 2.84 22875 437.165 3.06E-03 6.28E-03 4.23E-02 2.05E-01 2.10E-01
63 singlet -79.720764 2.87 23115 432.624 2.72E-04 7.57E-03 5.79E-02 2.17E-02 6.22E-02
64 singlet -79.720417 2.88 23191 431.205 2.06E-05 -8.89E-04 -1.52E-02 7.68E-03 1.70E-02
65 singlet -79.720293 2.88 23218 430.700 3.13E-04 -3.98E-02 3.38E-02 -4.13E-02 6.66E-02
66 singlet -79.719808 2.89 23325 428.735 2.91E-05 2.01E-02 -1.21E-03 1.67E-03 2.02E-02
67 singlet -79.716377 2.99 24078 415.327 1.93E-02 -1.64E-01 -4.86E-01 2.93E-02 5.14E-01
68 singlet -79.716221 2.99 24112 414.734 3.62E-03 -1.06E-02 1.66E-01 -1.47E-01 2.22E-01
69 singlet -79.715175 3.02 24342 410.824 7.70E-04 -7.86E-03 -7.55E-02 -6.82E-02 1.02E-01
70 singlet -79.714405 3.04 24511 407.991 7.16E-03 -1.35E-01 -7.70E-02 -2.68E-01 3.10E-01
71 singlet -79.714061 3.05 24586 406.740 2.62E-03 -4.29E-03 -1.45E-01 1.17E-01 1.87E-01
72 singlet -79.712709 3.09 24883 401.887 3.31E-03 5.32E-03 1.40E-01 1.55E-01 2.09E-01
73 singlet -79.712517 3.09 24925 401.208 2.45E-03 -1.44E-01 1.04E-01 -1.99E-02 1.79E-01
74 singlet -79.712321 3.10 24968 400.517 6.93E-04 2.98E-02 -9.05E-02 7.40E-03 9.56E-02
75 singlet -79.712226 3.10 24989 400.182 1.53E-03 5.79E-02 -7.73E-02 1.04E-01 1.42E-01
76 singlet -79.712006 3.10 25037 399.412 5.64E-04 1.52E-02 7.24E-02 -4.41E-02 8.61E-02
77 singlet -79.711651 3.11 25115 398.171 9.74E-03 2.14E-01 2.85E-01 -6.76E-03 3.57E-01
78 singlet -79.711234 3.13 25206 396.728 1.27E-03 4.63E-02 -1.20E-01 -1.21E-03 1.29E-01
79 singlet -79.710830 3.14 25295 395.336 5.93E-03 -1.51E-01 -6.00E-02 2.25E-01 2.77E-01
80 singlet -79.710233 3.15 25426 393.300 2.64E-03 -1.73E-01 -1.08E-02 -6.22E-02 1.85E-01
81 singlet -79.710012 3.16 25475 392.551 1.71E-03 -3.06E-02 -1.43E-01 2.67E-02 1.48E-01
82 singlet -79.709936 3.16 25491 392.292 2.28E-03 1.33E-01 -1.06E-01 1.69E-02 1.71E-01
83 singlet -79.708841 3.19 25732 388.629 1.75E-03 -7.83E-02 -1.26E-01 -2.06E-02 1.49E-01
84 singlet -79.708323 3.20 25845 386.919 2.40E-03 -3.21E-02 -1.41E-01 -9.85E-02 1.75E-01
85 singlet -79.708097 3.21 25895 386.179 2.04E-03 -4.15E-02 -1.50E-01 3.99E-02 1.61E-01
86 singlet -79.707531 3.23 26019 384.336 8.99E-03 1.37E-01 -3.25E-02 -3.06E-01 3.37E-01
87 singlet -79.707475 3.23 26032 384.153 3.60E-03 2.66E-02 1.02E-01 -1.85E-01 2.13E-01
88 singlet -79.707232 3.23 26085 383.369 4.85E-04 5.02E-02 5.99E-02 2.89E-03 7.82E-02
89 singlet -79.706865 3.24 26165 382.188 2.26E-03 -1.26E-01 -1.10E-01 -1.59E-02 1.68E-01
90 singlet -79.706808 3.25 26178 382.004 4.86E-04 -1.18E-02 -5.84E-02 -5.06E-02 7.82E-02
91 singlet -79.705920 3.27 26373 379.183 1.59E-03 6.76E-03 4.08E-02 -1.35E-01 1.41E-01
92 singlet -79.705751 3.27 26410 378.649 1.08E-03 -8.53E-02 -7.40E-02 2.63E-02 1.16E-01
93 singlet -79.705295 3.29 26510 377.222 3.88E-04 2.13E-02 6.17E-02 2.35E-02 6.94E-02
94 singlet -79.704717 3.30 26637 375.425 3.22E-03 -1.27E-01 1.49E-01 -3.43E-02 1.99E-01
95 singlet -79.703651 3.33 26871 372.155 2.36E-03 1.39E-02 -8.08E-02 -1.48E-01 1.70E-01
96 singlet -79.702706 3.36 27078 369.305 9.09E-04 -6.93E-02 -7.57E-02 -2.23E-02 1.05E-01
97 singlet -79.702310 3.37 27165 368.122 1.50E-03 -1.26E-01 -1.72E-03 -4.73E-02 1.34E-01
98 singlet -79.701676 3.39 27304 366.248 4.97E-04 -3.88E-02 9.62E-03 6.62E-02 7.74E-02
99 singlet -79.700963 3.40 27461 364.160 1.00E-03 -6.32E-02 6.28E-02 -6.37E-02 1.09E-01
100 singlet -79.700593 3.41 27542 363.086 5.49E-03 2.27E-01 -9.55E-02 6.95E-02 2.56E-01
101 singlet -79.700318 3.42 27602 362.293 3.58E-03 7.91E-02 -1.68E-01 -9.00E-02 2.06E-01
102 singlet -79.700040 3.43 27663 361.493 3.60E-03 2.09E-02 1.85E-01 8.96E-02 2.07E-01
103 singlet -79.699853 3.43 27704 360.958 5.32E-03 1.52E-01 -1.93E-01 -4.88E-02 2.51E-01
104 singlet -79.699406 3.45 27802 359.684 1.80E-03 3.73E-02 1.41E-01 4.64E-03 1.46E-01
105 singlet -79.698370 3.48 28030 356.766 8.88E-04 -8.35E-03 -2.24E-02 9.93E-02 1.02E-01
106 singlet -79.697959 3.49 28120 355.623 3.20E-04 -4.73E-02 9.53E-03 3.77E-02 6.12E-02
107 singlet -79.697818 3.49 28151 355.230 2.11E-02 -4.81E-01 1.47E-02 1.23E-01 4.96E-01
108 singlet -79.697674 3.49 28182 354.834 1.21E-03 6.80E-02 -8.21E-02 5.30E-02 1.19E-01
109 singlet -79.697603 3.50 28198 354.638 9.50E-03 2.87E-01 8.46E-02 -1.44E-01 3.33E-01
110 singlet -79.696985 3.51 28334 352.939 1.64E-03 1.10E-01 7.68E-02 2.98E-02 1.38E-01
111 singlet -79.696577 3.52 28423 351.828 2.15E-02 -4.61E-01 1.76E-01 7.64E-02 4.99E-01
112 singlet -79.696349 3.53 28473 351.209 4.36E-03 1.99E-01 2.43E-02 -9.97E-02 2.24E-01
113 singlet -79.695421 3.56 28677 348.715 3.37E-04 4.32E-02 1.76E-02 4.11E-02 6.22E-02
114 singlet -79.695301 3.56 28703 348.393 3.13E-04 4.81E-02 3.27E-02 -1.39E-02 5.99E-02
115 singlet -79.694053 3.59 28977 345.100 7.39E-03 -1.63E-01 3.70E-02 2.36E-01 2.89E-01
116 singlet -79.693865 3.60 29018 344.612 9.76E-03 -6.44E-02 -1.46E-02 -3.26E-01 3.32E-01
117 singlet -79.693551 3.61 29087 343.795 3.74E-03 1.71E-02 -2.00E-01 4.21E-02 2.05E-01
118 singlet -79.693427 3.61 29115 343.472 1.98E-03 1.01E-01 -1.09E-01 7.15E-03 1.49E-01
119 singlet -79.692733 3.63 29267 341.684 1.58E-03 5.31E-02 6.11E-02 -1.06E-01 1.33E-01
120 singlet -79.692416 3.64 29336 340.876 4.46E-03 9.94E-02 1.49E-02 2.00E-01 2.23E-01
121 singlet -79.692231 3.64 29377 340.403 1.38E-03 -5.82E-02 -1.09E-01 5.59E-03 1.24E-01
122 singlet -79.692066 3.65 29413 339.984 1.63E-02 4.27E-01 -1.13E-02 -5.72E-03 4.27E-01
123 singlet -79.691546 3.66 29527 338.671 1.23E-02 2.22E-01 -1.51E-01 -2.55E-01 3.70E-01
124 singlet -79.691125 3.67 29620 337.614 2.92E-03 -1.15E-01 -4.57E-03 1.38E-01 1.80E-01
125 singlet -79.690984 3.68 29651 337.263 4.72E-06 -2.23E-03 5.83E-03 3.69E-03 7.07E-03
126 singlet -79.690786 3.68 29694 336.769 5.28E-03 -2.32E-01 -6.06E-02 -3.16E-02 2.42E-01
127 singlet -79.690436 3.69 29771 335.899 1.13E-02 3.27E-01 -1.26E-01 -4.49E-02 3.53E-01
128 singlet -79.689978 3.70 29872 334.770 2.42E-03 1.31E-01 2.69E-02 -9.33E-02 1.63E-01
129 singlet -79.689130 3.73 30058 332.696 2.75E-03 -1.36E-01 8.64E-02 -6.27E-02 1.73E-01
130 singlet -79.689119 3.73 30060 332.670 5.18E-03 2.12E-01 -9.13E-02 -5.64E-02 2.38E-01
131 singlet -79.688911 3.73 30106 332.165 5.06E-03 -3.72E-02 -2.29E-01 3.36E-02 2.35E-01
132 singlet -79.688510 3.74 30194 331.198 1.36E-02 -3.72E-01 1.02E-01 -5.27E-03 3.86E-01
133 singlet -79.688401 3.75 30218 330.934 6.14E-03 -5.12E-02 -6.34E-03 -2.53E-01 2.58E-01
134 singlet -79.688139 3.75 30275 330.306 1.02E-02 -1.97E-01 -2.62E-01 -5.69E-02 3.33E-01
135 singlet -79.687976 3.76 30311 329.917 9.74E-03 -1.97E-02 6.06E-03 3.24E-01 3.25E-01
136 singlet -79.687921 3.76 30323 329.785 8.39E-03 2.10E-02 -5.72E-02 -2.95E-01 3.01E-01
137 singlet -79.687608 3.77 30392 329.039 1.97E-03 1.38E-01 4.43E-02 9.44E-03 1.46E-01
138 singlet -79.687282 3.78 30463 328.268 8.64E-05 -8.85E-03 -9.35E-03 -2.77E-02 3.04E-02
139 singlet -79.687245 3.78 30472 328.178 6.24E-03 3.76E-02 4.67E-02 -2.52E-01 2.59E-01
140 singlet -79.686537 3.80 30627 326.514 2.85E-03 -1.52E-01 -7.35E-02 -4.67E-02 1.75E-01
141 singlet -79.686467 3.80 30642 326.351 2.83E-02 3.48E-01 -6.06E-02 -4.23E-01 5.51E-01
142 singlet -79.686301 3.80 30679 325.963 1.20E-03 -3.72E-02 9.26E-02 5.42E-02 1.13E-01
143 singlet -79.686161 3.81 30709 325.638 5.10E-03 9.17E-02 -1.61E-01 -1.41E-01 2.33E-01
144 singlet -79.685579 3.82 30837 324.288 3.32E-03 1.60E-01 -4.11E-02 -8.93E-02 1.88E-01
145 singlet -79.684669 3.85 31037 322.201 1.38E-03 6.86E-02 -9.90E-02 1.20E-02 1.21E-01
146 singlet -79.684391 3.86 31098 321.569 5.16E-03 -1.91E-01 -5.88E-02 -1.19E-01 2.33E-01
147 singlet -79.684220 3.86 31135 321.180 2.30E-02 4.86E-01 -7.34E-03 -8.44E-02 4.93E-01
148 singlet -79.683569 3.88 31278 319.715 2.67E-03 -1.30E-01 5.64E-02 -8.98E-02 1.67E-01
149 singlet -79.683347 3.88 31327 319.216 2.11E-03 -4.94E-02 1.35E-02 1.40E-01 1.49E-01
150 singlet -79.683167 3.89 31366 318.815 1.01E-02 2.96E-01 -4.67E-02 1.27E-01 3.26E-01
151 singlet -79.682609 3.90 31489 317.575 2.10E-02 -7.54E-02 -6.43E-02 -4.58E-01 4.69E-01
152 singlet -79.682262 3.91 31565 316.808 2.35E-03 3.04E-02 5.96E-02 1.41E-01 1.56E-01
153 singlet -79.681960 3.92 31631 316.145 1.30E-03 -8.20E-02 2.28E-02 7.94E-02 1.16E-01
154 singlet -79.681536 3.93 31724 315.217 6.71E-03 9.46E-03 1.78E-02 2.63E-01 2.63E-01
155 singlet -79.681393 3.94 31756 314.906 8.29E-03 1.73E-01 -1.25E-01 -2.00E-01 2.93E-01
156 singlet -79.681032 3.95 31835 314.123 8.08E-03 2.42E-01 -1.97E-02 -1.55E-01 2.89E-01
157 singlet -79.680927 3.95 31858 313.894 1.04E-02 -3.25E-01 4.28E-02 -1.47E-02 3.28E-01
158 singlet -79.680803 3.95 31885 313.628 6.81E-03 -2.60E-01 3.67E-02 3.09E-02 2.65E-01
159 singlet -79.680441 3.96 31965 312.847 3.44E-03 -1.62E-01 9.26E-02 -2.20E-02 1.88E-01
160 singlet -79.680403 3.96 31973 312.765 2.41E-03 9.66E-02 -1.03E-01 -6.89E-02 1.57E-01
161 singlet -79.680130 3.97 32033 312.181 5.92E-04 2.03E-02 6.36E-02 -4.02E-02 7.80E-02
162 singlet -79.679575 3.99 32155 310.999 4.52E-02 5.59E-01 -1.49E-01 -3.56E-01 6.80E-01
163 singlet -79.679448 3.99 32183 310.728 3.20E-03 1.43E-01 -7.32E-02 -8.26E-02 1.81E-01
164 singlet -79.679362 3.99 32202 310.547 1.87E-03 -6.35E-02 -6.44E-02 1.04E-01 1.38E-01
165 singlet -79.678755 4.01 32335 309.268 1.81E-03 7.52E-02 8.49E-04 -1.13E-01 1.35E-01
166 singlet -79.678428 4.02 32406 308.584 6.51E-03 -1.08E-01 1.44E-01 -1.83E-01 2.57E-01
167 singlet -79.677801 4.03 32544 307.277 1.37E-02 1.42E-02 -3.14E-01 2.00E-01 3.73E-01
168 singlet -79.677375 4.05 32638 306.397 3.79E-02 4.94E-01 -1.27E-01 3.50E-01 6.19E-01
169 singlet -79.676892 4.06 32744 305.405 1.91E-02 -1.32E-01 1.51E-01 3.89E-01 4.38E-01
170 singlet -79.676471 4.07 32836 304.547 1.46E-03 7.02E-02 9.86E-02 -3.39E-03 1.21E-01
171 singlet -79.676361 4.07 32860 304.322 9.14E-03 2.22E-01 -3.10E-02 2.02E-01 3.02E-01
172 singlet -79.675902 4.09 32961 303.393 1.58E-01 -1.13 4.49E-01 2.90E-01 1.25
173 singlet -79.675333 4.10 33086 302.247 7.24E-02 6.30E-01 -1.26E-01 -5.54E-01 8.49E-01
174 singlet -79.675144 4.11 33127 301.869 3.81E-04 -3.08E-02 -4.92E-02 -2.02E-02 6.15E-02
175 singlet -79.675044 4.11 33149 301.670 2.27E-03 1.30E-01 6.51E-02 3.62E-02 1.50E-01
176 singlet -79.673883 4.14 33404 299.369 4.68E-03 -1.73E-01 9.47E-02 8.49E-02 2.14E-01
177 singlet -79.673687 4.15 33447 298.983 1.76E-02 -3.19E-01 1.23E-01 2.37E-01 4.16E-01
178 singlet -79.672910 4.17 33618 297.467 1.35E-02 2.87E-01 -2.23E-01 -5.29E-03 3.64E-01
179 singlet -79.672844 4.17 33632 297.337 1.09E-02 2.40E-01 1.83E-01 1.25E-01 3.27E-01
180 singlet -79.672139 4.19 33787 295.977 5.34E-04 -9.30E-04 2.37E-02 -6.81E-02 7.21E-02
181 singlet -79.671675 4.20 33889 295.087 1.55E-02 -2.37E-01 7.57E-02 2.97E-01 3.88E-01
182 singlet -79.671567 4.20 33912 294.882 8.75E-03 -2.43E-01 1.01E-01 1.23E-01 2.91E-01
183 singlet -79.671383 4.21 33953 294.531 7.14E-04 2.42E-02 -6.65E-02 4.36E-02 8.32E-02
184 singlet -79.671195 4.21 33994 294.172 2.68E-03 -9.34E-02 3.99E-02 -1.25E-01 1.61E-01
185 singlet -79.670574 4.23 34130 292.998 6.42E-02 -7.19E-01 1.95E-01 2.53E-01 7.87E-01
186 singlet -79.670394 4.24 34170 292.659 3.73E-02 4.63E-01 -2.82E-01 -2.54E-01 5.99E-01
187 singlet -79.670185 4.24 34216 292.267 8.24E-03 2.39E-01 7.32E-02 1.28E-01 2.81E-01
188 singlet -79.669925 4.25 34273 291.781 1.99E-02 -4.34E-01 5.01E-02 7.36E-03 4.37E-01
189 singlet -79.669412 4.26 34385 290.825 1.84E-02 -2.43E-01 -3.05E-01 1.56E-01 4.20E-01
190 singlet -79.668980 4.27 34480 290.025 1.13E-02 -2.17E-01 9.03E-02 2.29E-01 3.28E-01
191 singlet -79.668342 4.29 34620 288.853 4.42E-03 -1.65E-01 -1.00E-01 -6.74E-02 2.05E-01
192 singlet -79.668151 4.30 34662 288.503 6.95E-03 -9.63E-02 -2.02E-01 1.25E-01 2.57E-01
193 singlet -79.667917 4.30 34713 288.076 4.67E-02 6.32E-01 -2.03E-01 -3.96E-02 6.65E-01
194 singlet -79.667249 4.32 34860 286.863 2.09E-02 -4.05E-01 1.82E-01 1.03E-03 4.44E-01
195 singlet -79.666784 4.33 34962 286.027 1.11E-02 -2.96E-02 3.22E-01 2.24E-02 3.24E-01
196 singlet -79.666598 4.34 35003 285.693 1.39E-02 -3.47E-01 -4.42E-02 9.33E-02 3.62E-01
197 singlet -79.666154 4.35 35100 284.899 2.94E-03 1.33E-01 7.63E-02 -6.29E-02 1.66E-01
198 singlet -79.665988 4.36 35137 284.605 5.97E-04 -3.64E-02 -9.05E-03 -6.47E-02 7.48E-02
199 singlet -79.665235 4.38 35302 283.272 5.70E-02 -5.62E-01 3.06E-01 3.49E-01 7.29E-01
200 singlet -79.664885 4.39 35379 282.658 2.83E-03 -6.58E-02 5.68E-02 1.37E-01 1.62E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 0.19Osc. strength : 3.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.3851 98a 6.9689 99.02

2 singlet∆E (eV): 0.48Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 98a 6.9689 2.31
95a 6.0909 98a 6.9689 95.8

3 singlet∆E (eV): 0.51Osc. strength : 5.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 98a 6.9689 65.76
96a 6.1400 98a 6.9689 33.43

4 singlet∆E (eV): 0.52Osc. strength : 2.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 98a 6.9689 31.69
95a 6.0909 98a 6.9689 2.63
96a 6.1400 98a 6.9689 65.52

5 singlet∆E (eV): 1.02Osc. strength : 7.41E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 98a 6.9689 15.35
93a 5.5558 98a 6.9689 84.01

6 singlet∆E (eV): 1.11Osc. strength : 2.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 98a 6.9689 84.09
93a 5.5558 98a 6.9689 15.36

7 singlet∆E (eV): 1.17Osc. strength : 1.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a 6.3851 99a 8.0107 98.07

8 singlet∆E (eV): 1.45Osc. strength : 2.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 6.1400 99a 8.0107 97.28
96a 6.1400 101a 8.7348 1.31

9 singlet∆E (eV): 1.47Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 98a 6.9689 8.49
91a 5.1016 98a 6.9689 89.63

10 singlet∆E (eV): 1.49Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 6.0909 99a 8.0107 94.72
97a 6.3851 101a 8.7348 1.37

11 singlet∆E (eV): 1.54Osc. strength : 8.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 98a 6.9689 16.1
90a 4.9919 98a 6.9689 76.2
91a 5.1016 98a 6.9689 4.23

12 singlet∆E (eV): 1.59Osc. strength : 4.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 99a 8.0107 98.66

13 singlet∆E (eV): 1.61Osc. strength : 1.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 98a 6.9689 73.52
90a 4.9919 98a 6.9689 20.3
91a 5.1016 98a 6.9689 5.18

14 singlet∆E (eV): 1.71Osc. strength : 1.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 98a 6.9689 2.35
87a 4.7994 98a 6.9689 1.04
88a 4.8448 98a 6.9689 94.08
89a 4.9677 98a 6.9689 1.36

15 singlet∆E (eV): 1.72Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 6.0909 100a 8.6574 4.78
97a 6.3851 100a 8.6574 92.13

16 singlet∆E (eV): 1.77Osc. strength : 1.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 98a 6.9689 4.92
87a 4.7994 98a 6.9689 93.78

17 singlet∆E (eV): 1.81Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 6.0909 99a 8.0107 1.32
95a 6.0909 100a 8.6574 1.03
97a 6.3851 101a 8.7348 89.32
97a 6.3851 102a 8.8761 2.92

18 singlet∆E (eV): 1.85Osc. strength : 3.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 98a 6.9689 90.97
87a 4.7994 98a 6.9689 4.58
88a 4.8448 98a 6.9689 3.23

19 singlet∆E (eV): 1.94Osc. strength : 3.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5558 99a 8.0107 1.03
95a 6.0909 101a 8.7348 4.42
95a 6.0909 103a 9.1109 1.05
97a 6.3851 101a 8.7348 4.17
97a 6.3851 102a 8.8761 83.73
97a 6.3851 103a 9.1109 1.03

20 singlet∆E (eV): 1.96Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 100a 8.6574 76.87
94a 6.0727 103a 9.1109 11.9
94a 6.0727 104a 9.1458 4.88
94a 6.0727 105a 9.2261 3.55

21 singlet∆E (eV): 1.98Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a 6.1400 99a 8.0107 1.08
96a 6.1400 100a 8.6574 8.19
96a 6.1400 101a 8.7348 42.57
96a 6.1400 102a 8.8761 7.59
96a 6.1400 103a 9.1109 6
96a 6.1400 104a 9.1458 2.49
96a 6.1400 105a 9.2261 24.57
97a 6.3851 102a 8.8761 1.74
97a 6.3851 103a 9.1109 1.19

22 singlet∆E (eV): 1.99Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5558 99a 8.0107 39.48
95a 6.0909 100a 8.6574 24.76
95a 6.0909 101a 8.7348 4.98
95a 6.0909 105a 9.2261 2.52
96a 6.1400 101a 8.7348 1.1
97a 6.3851 100a 8.6574 1.83
97a 6.3851 102a 8.8761 5.26
97a 6.3851 103a 9.1109 12.18
97a 6.3851 104a 9.1458 1.65

23 singlet∆E (eV): 2.02Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 99a 8.0107 1.9
93a 5.5558 99a 8.0107 51.79
95a 6.0909 100a 8.6574 26.16
95a 6.0909 103a 9.1109 1.74
95a 6.0909 105a 9.2261 1.37
97a 6.3851 100a 8.6574 1.98
97a 6.3851 103a 9.1109 7.54
97a 6.3851 104a 9.1458 2.4

24 singlet∆E (eV): 2.08Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5558 99a 8.0107 2.95
93a 5.5558 105a 9.2261 1.19
95a 6.0909 100a 8.6574 15.37
95a 6.0909 101a 8.7348 17.55
95a 6.0909 103a 9.1109 1.25
95a 6.0909 105a 9.2261 7.59
96a 6.1400 100a 8.6574 2.94
97a 6.3851 100a 8.6574 1.66
97a 6.3851 102a 8.8761 2.26
97a 6.3851 103a 9.1109 12.85

25 singlet∆E (eV): 2.11Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 99a 8.0107 66.76
93a 5.5558 99a 8.0107 1.18
95a 6.0909 100a 8.6574 5
95a 6.0909 101a 8.7348 1.55
95a 6.0909 103a 9.1109 4.2
95a 6.0909 104a 9.1458 1.31
96a 6.1400 100a 8.6574 2
97a 6.3851 103a 9.1109 1.32
97a 6.3851 105a 9.2261 10.13

26 singlet∆E (eV): 2.12Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 6.0909 100a 8.6574 5.58
96a 6.1400 100a 8.6574 82.19
96a 6.1400 101a 8.7348 5.64
96a 6.1400 102a 8.8761 1.64
96a 6.1400 105a 9.2261 1.14

27 singlet∆E (eV): 2.12Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 99a 8.0107 25.21
94a 6.0727 100a 8.6574 4.18
94a 6.0727 101a 8.7348 5.17
94a 6.0727 103a 9.1109 6.38
94a 6.0727 104a 9.1458 1.52
94a 6.0727 105a 9.2261 1.68
95a 6.0909 100a 8.6574 9.41
95a 6.0909 103a 9.1109 8.17
95a 6.0909 104a 9.1458 3.28
95a 6.0909 107a 9.3904 1.15

28 singlet∆E (eV): 2.14Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 99a 8.0107 2.77
94a 6.0727 100a 8.6574 9.4
94a 6.0727 101a 8.7348 23.84
94a 6.0727 102a 8.8761 2.86
94a 6.0727 103a 9.1109 25.04
94a 6.0727 104a 9.1458 5.4
94a 6.0727 105a 9.2261 6.74
94a 6.0727 107a 9.3904 1.14
95a 6.0909 100a 8.6574 2.66
95a 6.0909 101a 8.7348 1.89

29 singlet∆E (eV): 2.17Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5558 99a 8.0107 1.29
95a 6.0909 100a 8.6574 1.84
95a 6.0909 101a 8.7348 38.09
95a 6.0909 102a 8.8761 1.63
95a 6.0909 104a 9.1458 1.06
95a 6.0909 105a 9.2261 4.07
96a 6.1400 101a 8.7348 11.3
96a 6.1400 102a 8.8761 1.18
96a 6.1400 103a 9.1109 1.68
96a 6.1400 105a 9.2261 10.39

30 singlet∆E (eV): 2.18Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 6.0909 101a 8.7348 10.41
95a 6.0909 105a 9.2261 4.85
96a 6.1400 101a 8.7348 13.23
96a 6.1400 102a 8.8761 13.15
96a 6.1400 103a 9.1109 8.98
96a 6.1400 105a 9.2261 31.33
96a 6.1400 106a 9.3759 1.45
96a 6.1400 107a 9.3904 2.6
97a 6.3851 104a 9.1458 5.34
97a 6.3851 105a 9.2261 1.7

31 singlet∆E (eV): 2.23Osc. strength : 8.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 6.0909 101a 8.7348 14.29
95a 6.0909 102a 8.8761 23.89
96a 6.1400 102a 8.8761 3.03
97a 6.3851 102a 8.8761 1.03
97a 6.3851 103a 9.1109 19.01
97a 6.3851 104a 9.1458 32.54

32 singlet∆E (eV): 2.24Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 100a 8.6574 2.51
94a 6.0727 101a 8.7348 16.69
94a 6.0727 103a 9.1109 1.73
94a 6.0727 104a 9.1458 3.34
94a 6.0727 105a 9.2261 2.74
94a 6.0727 107a 9.3904 1.81
95a 6.0909 102a 8.8761 1.29
96a 6.1400 101a 8.7348 14.25
96a 6.1400 102a 8.8761 47.92

33 singlet∆E (eV): 2.24Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 100a 8.6574 4.65
94a 6.0727 101a 8.7348 40.48
94a 6.0727 102a 8.8761 2.03
94a 6.0727 103a 9.1109 3.2
94a 6.0727 104a 9.1458 6.37
94a 6.0727 105a 9.2261 5.67
94a 6.0727 106a 9.3759 1.59
94a 6.0727 107a 9.3904 3.39
95a 6.0909 102a 8.8761 2.05
96a 6.1400 101a 8.7348 5.67

34 singlet∆E (eV): 2.31Osc. strength : 2.28E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 6.0909 102a 8.8761 61.21
97a 6.3851 103a 9.1109 6.35
97a 6.3851 104a 9.1458 25.28
97a 6.3851 105a 9.2261 1.05
97a 6.3851 106a 9.3759 1.53
97a 6.3851 107a 9.3904 1.32

35 singlet∆E (eV): 2.33Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5558 106a 9.3759 1.2
97a 6.3851 106a 9.3759 63.4
97a 6.3851 107a 9.3904 31.88

36 singlet∆E (eV): 2.36Osc. strength : 2.61E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 101a 8.7348 7.96
94a 6.0727 102a 8.8761 88.98
94a 6.0727 104a 9.1458 1.07

37 singlet∆E (eV): 2.43Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.1016 99a 8.0107 1.31
93a 5.5558 103a 9.1109 1.51
95a 6.0909 101a 8.7348 1.83
95a 6.0909 102a 8.8761 3.95
95a 6.0909 104a 9.1458 4.05
95a 6.0909 105a 9.2261 9.33
95a 6.0909 107a 9.3904 1.04
97a 6.3851 103a 9.1109 16.54
97a 6.3851 104a 9.1458 5.1
97a 6.3851 106a 9.3759 16.76

38 singlet∆E (eV): 2.45Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.9919 99a 8.0107 5.53
91a 5.1016 99a 8.0107 89.46

39 singlet∆E (eV): 2.52Osc. strength : 1.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.9919 99a 8.0107 78.32
91a 5.1016 99a 8.0107 6.25
93a 5.5558 100a 8.6574 2.13
93a 5.5558 101a 8.7348 1.11
95a 6.0909 103a 9.1109 5.51
97a 6.3851 105a 9.2261 1.4

40 singlet∆E (eV): 2.54Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.9919 99a 8.0107 12.35
93a 5.5558 100a 8.6574 12.11
93a 5.5558 101a 8.7348 1.51
95a 6.0909 103a 9.1109 46.92
95a 6.0909 104a 9.1458 2.59
95a 6.0909 107a 9.3904 1.15
96a 6.1400 103a 9.1109 1.59
97a 6.3851 103a 9.1109 3.23
97a 6.3851 104a 9.1458 1.25
97a 6.3851 105a 9.2261 10.24

41 singlet∆E (eV): 2.57Osc. strength : 8.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5558 100a 8.6574 70.84
95a 6.0909 103a 9.1109 8.93
95a 6.0909 104a 9.1458 12.42
96a 6.1400 104a 9.1458 1.14

42 singlet∆E (eV): 2.59Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 100a 8.6574 1.43
93a 5.5558 100a 8.6574 4.28
95a 6.0909 103a 9.1109 1.84
95a 6.0909 104a 9.1458 10
96a 6.1400 102a 8.8761 2.46
96a 6.1400 103a 9.1109 16.09
96a 6.1400 104a 9.1458 52.55
97a 6.3851 105a 9.2261 3.04
97a 6.3851 107a 9.3904 1.95

43 singlet∆E (eV): 2.59Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 100a 8.6574 2.58
93a 5.5558 100a 8.6574 4.62
95a 6.0909 104a 9.1458 53.12
96a 6.1400 102a 8.8761 1.02
96a 6.1400 103a 9.1109 9.51
96a 6.1400 104a 9.1458 11.86
97a 6.3851 105a 9.2261 5.59
97a 6.3851 106a 9.3759 2.34
97a 6.3851 107a 9.3904 3.75

44 singlet∆E (eV): 2.60Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 99a 8.0107 1.25
88a 4.8448 99a 8.0107 1.62
89a 4.9677 99a 8.0107 93.19

45 singlet∆E (eV): 2.63Osc. strength : 8.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 101a 8.7348 2.72
94a 6.0727 102a 8.8761 2.92
94a 6.0727 103a 9.1109 39.77
94a 6.0727 104a 9.1458 48
94a 6.0727 105a 9.2261 1.23
94a 6.0727 106a 9.3759 1.12
94a 6.0727 107a 9.3904 2.49

46 singlet∆E (eV): 2.65Osc. strength : 5.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 100a 8.6574 51.98
92a 5.4424 101a 8.7348 1.24
93a 5.5558 101a 8.7348 13.36
93a 5.5558 103a 9.1109 1.4
95a 6.0909 104a 9.1458 1.46
95a 6.0909 105a 9.2261 12.65
97a 6.3851 105a 9.2261 3.12
97a 6.3851 106a 9.3759 2.37
97a 6.3851 107a 9.3904 4.97

47 singlet∆E (eV): 2.66Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 100a 8.6574 29.57
93a 5.5558 101a 8.7348 44.83
95a 6.0909 103a 9.1109 1.6
95a 6.0909 105a 9.2261 4.87
95a 6.0909 106a 9.3759 1.82
96a 6.1400 103a 9.1109 1.55
97a 6.3851 103a 9.1109 1.13
97a 6.3851 106a 9.3759 1.95
97a 6.3851 107a 9.3904 3.9

48 singlet∆E (eV): 2.67Osc. strength : 9.28E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5558 101a 8.7348 1.39
95a 6.0909 103a 9.1109 2.33
95a 6.0909 104a 9.1458 1.16
96a 6.1400 103a 9.1109 47.86
96a 6.1400 104a 9.1458 23.11
96a 6.1400 105a 9.2261 12.03
96a 6.1400 106a 9.3759 3.53
96a 6.1400 107a 9.3904 4.51

49 singlet∆E (eV): 2.68Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 106a 9.3759 1.38
95a 6.0909 105a 9.2261 4.85
95a 6.0909 106a 9.3759 57.54
95a 6.0909 107a 9.3904 25.29
97a 6.3851 107a 9.3904 1.83
97a 6.3851 108a 9.6836 1.56

50 singlet∆E (eV): 2.69Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 100a 8.6574 8.28
93a 5.5558 101a 8.7348 26.3
93a 5.5558 105a 9.2261 1.38
95a 6.0909 103a 9.1109 1.74
95a 6.0909 105a 9.2261 31.48
95a 6.0909 106a 9.3759 2.45
95a 6.0909 107a 9.3904 6.1
97a 6.3851 103a 9.1109 1.35
97a 6.3851 105a 9.2261 4.51
97a 6.3851 106a 9.3759 3.2

51 singlet∆E (eV): 2.72Osc. strength : 1.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 99a 8.0107 19.38
88a 4.8448 99a 8.0107 70.99
89a 4.9677 99a 8.0107 2.24
92a 5.4424 101a 8.7348 3.14

52 singlet∆E (eV): 2.74Osc. strength : 3.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 101a 8.7348 8.82
94a 6.0727 103a 9.1109 5.36
94a 6.0727 104a 9.1458 22.35
94a 6.0727 105a 9.2261 19.54
94a 6.0727 106a 9.3759 5.73
94a 6.0727 107a 9.3904 25.87
95a 6.0909 106a 9.3759 1.34
95a 6.0909 107a 9.3904 2.44

53 singlet∆E (eV): 2.74Osc. strength : 1.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 99a 8.0107 1.48
92a 5.4424 101a 8.7348 55.94
93a 5.5558 102a 8.8761 1.24
94a 6.0727 103a 9.1109 1.05
94a 6.0727 104a 9.1458 4.66
94a 6.0727 105a 9.2261 4.31
94a 6.0727 106a 9.3759 1.23
94a 6.0727 107a 9.3904 5.33
95a 6.0909 105a 9.2261 2.05
95a 6.0909 106a 9.3759 2.74

54 singlet∆E (eV): 2.76Osc. strength : 1.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 6.0909 106a 9.3759 1.1
96a 6.1400 106a 9.3759 65.82
96a 6.1400 107a 9.3904 29.22

55 singlet∆E (eV): 2.77Osc. strength : 5.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 99a 8.0107 30.31
88a 4.8448 99a 8.0107 4.51
92a 5.4424 101a 8.7348 13.74
93a 5.5558 101a 8.7348 1.29
93a 5.5558 102a 8.8761 13.57
95a 6.0909 106a 9.3759 6.05
95a 6.0909 107a 9.3904 15.26
97a 6.3851 105a 9.2261 1.58
97a 6.3851 109a 9.7173 5.1

56 singlet∆E (eV): 2.77Osc. strength : 9.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 99a 8.0107 1.41
87a 4.7994 99a 8.0107 38.62
88a 4.8448 99a 8.0107 12.86
92a 5.4424 101a 8.7348 8.07
95a 6.0909 106a 9.3759 2.33
95a 6.0909 107a 9.3904 9.94
97a 6.3851 108a 9.6836 13.5
97a 6.3851 109a 9.7173 6.47

57 singlet∆E (eV): 2.78Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 99a 8.0107 6.87
88a 4.8448 99a 8.0107 2.11
92a 5.4424 102a 8.8761 1.08
93a 5.5558 102a 8.8761 11.43
95a 6.0909 106a 9.3759 4.55
95a 6.0909 107a 9.3904 1.72
97a 6.3851 108a 9.6836 64.85

58 singlet∆E (eV): 2.79Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.4184 98a 6.9689 21.71
84a 3.6651 98a 6.9689 53.22
85a 3.7688 98a 6.9689 21.78

59 singlet∆E (eV): 2.81Osc. strength : 2.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.7688 98a 6.9689 1.09
92a 5.4424 103a 9.1109 1.15
93a 5.5558 101a 8.7348 1.24
93a 5.5558 102a 8.8761 64.69
95a 6.0909 106a 9.3759 6.6
95a 6.0909 107a 9.3904 10.02
97a 6.3851 108a 9.6836 6.42

60 singlet∆E (eV): 2.82Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 106a 9.3759 69.25
94a 6.0727 107a 9.3904 27.69

61 singlet∆E (eV): 2.82Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.4184 98a 6.9689 12.84
84a 3.6651 98a 6.9689 10.08
85a 3.7688 98a 6.9689 74.25

62 singlet∆E (eV): 2.84Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 102a 8.8761 2.69
95a 6.0909 106a 9.3759 2.74
95a 6.0909 107a 9.3904 5.07
97a 6.3851 108a 9.6836 4.93
97a 6.3851 109a 9.7173 77.22

63 singlet∆E (eV): 2.87Osc. strength : 2.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 99a 8.0107 41.13
92a 5.4424 102a 8.8761 51.59
97a 6.3851 109a 9.7173 1.12

64 singlet∆E (eV): 2.88Osc. strength : 2.06E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a 6.0909 107a 9.3904 1.68
96a 6.1400 104a 9.1458 1.88
96a 6.1400 105a 9.2261 13.48
96a 6.1400 106a 9.3759 22.95
96a 6.1400 107a 9.3904 55.07

65 singlet∆E (eV): 2.88Osc. strength : 3.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 99a 8.0107 53.32
88a 4.8448 99a 8.0107 1.1
92a 5.4424 101a 8.7348 1.46
92a 5.4424 102a 8.8761 36.44
97a 6.3851 109a 9.7173 1.13

66 singlet∆E (eV): 2.89Osc. strength : 2.91E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a 6.0727 103a 9.1109 2.01
94a 6.0727 105a 9.2261 52.08
94a 6.0727 106a 9.3759 15.53
94a 6.0727 107a 9.3904 27.86

67 singlet∆E (eV): 2.99Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 1.12
88a 4.8448 100a 8.6574 15.9
88a 4.8448 101a 8.7348 1.27
89a 4.9677 100a 8.6574 7.38
91a 5.1016 100a 8.6574 65.76

68 singlet∆E (eV): 2.99Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.4184 98a 6.9689 61.11
84a 3.6651 98a 6.9689 34.18
85a 3.7688 98a 6.9689 1.38
91a 5.1016 100a 8.6574 1.12

69 singlet∆E (eV): 3.02Osc. strength : 7.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.1016 100a 8.6574 1.24
91a 5.1016 101a 8.7348 1.37
92a 5.4424 105a 9.2261 1.79
93a 5.5558 103a 9.1109 7.47
93a 5.5558 105a 9.2261 3.02
95a 6.0909 105a 9.2261 3.21
95a 6.0909 109a 9.7173 2.47
97a 6.3851 110a 9.9786 70.52

70 singlet∆E (eV): 3.04Osc. strength : 7.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 100a 8.6574 1.77
89a 4.9677 100a 8.6574 1.45
90a 4.9919 100a 8.6574 2.48
90a 4.9919 101a 8.7348 11.28
90a 4.9919 102a 8.8761 2.77
91a 5.1016 101a 8.7348 30.39
91a 5.1016 102a 8.8761 4.62
92a 5.4424 102a 8.8761 3.58
92a 5.4424 103a 9.1109 8.05
92a 5.4424 104a 9.1458 1.62

71 singlet∆E (eV): 3.05Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.9919 101a 8.7348 2.86
90a 4.9919 102a 8.8761 3.3
91a 5.1016 101a 8.7348 17.73
91a 5.1016 102a 8.8761 4.92
92a 5.4424 101a 8.7348 1.26
92a 5.4424 103a 9.1109 4.11
92a 5.4424 105a 9.2261 3.9
93a 5.5558 103a 9.1109 24.77
95a 6.0909 108a 9.6836 11.98
97a 6.3851 110a 9.9786 13.77

72 singlet∆E (eV): 3.09Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 100a 8.6574 2.59
92a 5.4424 103a 9.1109 18.52
92a 5.4424 104a 9.1458 2.43
92a 5.4424 105a 9.2261 3.37
93a 5.5558 104a 9.1458 9.46
93a 5.5558 105a 9.2261 39.12
95a 6.0909 105a 9.2261 1.62
95a 6.0909 106a 9.3759 1
95a 6.0909 107a 9.3904 1.94
95a 6.0909 108a 9.6836 2

73 singlet∆E (eV): 3.09Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.1016 101a 8.7348 1.52
92a 5.4424 103a 9.1109 6.86
93a 5.5558 103a 9.1109 3.91
93a 5.5558 104a 9.1458 52.65
93a 5.5558 105a 9.2261 4.69
95a 6.0909 108a 9.6836 2.37
96a 6.1400 108a 9.6836 17.96

74 singlet∆E (eV): 3.10Osc. strength : 6.93E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a 5.5558 103a 9.1109 4.25
93a 5.5558 104a 9.1458 17.13
95a 6.0909 108a 9.6836 1
96a 6.1400 108a 9.6836 48.84
96a 6.1400 109a 9.7173 20.62
96a 6.1400 112a 10.3566 1.11

75 singlet∆E (eV): 3.10Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 2.91
88a 4.8448 100a 8.6574 5.68
89a 4.9677 100a 8.6574 5.38
91a 5.1016 100a 8.6574 1.05
91a 5.1016 101a 8.7348 2.03
91a 5.1016 102a 8.8761 2.21
92a 5.4424 103a 9.1109 2.02
93a 5.5558 103a 9.1109 7.81
95a 6.0909 108a 9.6836 40.61
95a 6.0909 109a 9.7173 10.56

76 singlet∆E (eV): 3.10Osc. strength : 5.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 4.31
89a 4.9677 100a 8.6574 23.07
90a 4.9919 100a 8.6574 3.22
90a 4.9919 101a 8.7348 5.51
90a 4.9919 102a 8.8761 1.54
91a 5.1016 100a 8.6574 3.99
91a 5.1016 101a 8.7348 1.29
93a 5.5558 104a 9.1458 1.02
95a 6.0909 108a 9.6836 2.77
96a 6.1400 108a 9.6836 14.22

77 singlet∆E (eV): 3.11Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 100a 8.6574 1.43
87a 4.7994 100a 8.6574 3.34
88a 4.8448 100a 8.6574 18.57
89a 4.9677 100a 8.6574 20.73
90a 4.9919 100a 8.6574 5.93
90a 4.9919 101a 8.7348 10.56
90a 4.9919 102a 8.8761 2.02
91a 5.1016 101a 8.7348 12.06
93a 5.5558 105a 9.2261 1.6
95a 6.0909 108a 9.6836 13.65

78 singlet∆E (eV): 3.13Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 6.92
88a 4.8448 100a 8.6574 1.3
89a 4.9677 100a 8.6574 27.16
90a 4.9919 100a 8.6574 1.31
90a 4.9919 101a 8.7348 1.23
90a 4.9919 102a 8.8761 1.26
91a 5.1016 100a 8.6574 10.44
95a 6.0909 109a 9.7173 5.92
96a 6.1400 108a 9.6836 10.31
96a 6.1400 109a 9.7173 25.35

79 singlet∆E (eV): 3.14Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 8.4
88a 4.8448 100a 8.6574 5.82
90a 4.9919 101a 8.7348 25.03
90a 4.9919 102a 8.8761 4.21
91a 5.1016 100a 8.6574 1.86
91a 5.1016 101a 8.7348 12.08
92a 5.4424 103a 9.1109 2.71
95a 6.0909 108a 9.6836 15.29
95a 6.0909 109a 9.7173 10.89
96a 6.1400 108a 9.6836 1.24

80 singlet∆E (eV): 3.15Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 10.49
88a 4.8448 100a 8.6574 6.09
90a 4.9919 100a 8.6574 2.93
90a 4.9919 101a 8.7348 3.97
90a 4.9919 102a 8.8761 2.68
91a 5.1016 101a 8.7348 4.44
92a 5.4424 104a 9.1458 1.31
93a 5.5558 104a 9.1458 4.06
93a 5.5558 105a 9.2261 1.17
95a 6.0909 108a 9.6836 2.4

81 singlet∆E (eV): 3.16Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.9919 100a 8.6574 6.09
90a 4.9919 101a 8.7348 1.98
90a 4.9919 102a 8.8761 1.54
91a 5.1016 102a 8.8761 3.42
92a 5.4424 103a 9.1109 10.89
92a 5.4424 104a 9.1458 34.12
92a 5.4424 107a 9.3904 1.09
93a 5.5558 103a 9.1109 1.49
93a 5.5558 105a 9.2261 2.74
94a 6.0727 108a 9.6836 23.77

82 singlet∆E (eV): 3.16Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 100a 8.6574 1.22
90a 4.9919 100a 8.6574 1.25
91a 5.1016 102a 8.8761 2.68
92a 5.4424 103a 9.1109 5.51
92a 5.4424 104a 9.1458 13.45
94a 6.0727 108a 9.6836 58.62
94a 6.0727 109a 9.7173 6.78
95a 6.0909 109a 9.7173 2.21

83 singlet∆E (eV): 3.19Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 1.72
88a 4.8448 100a 8.6574 7.72
90a 4.9919 100a 8.6574 43.13
90a 4.9919 101a 8.7348 1.62
90a 4.9919 102a 8.8761 1.46
91a 5.1016 100a 8.6574 5.53
91a 5.1016 102a 8.8761 9.92
92a 5.4424 103a 9.1109 1.87
92a 5.4424 104a 9.1458 17.17
95a 6.0909 109a 9.7173 1.11

84 singlet∆E (eV): 3.20Osc. strength : 2.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 100a 8.6574 1.01
89a 4.9677 101a 8.7348 15.63
91a 5.1016 101a 8.7348 1.55
91a 5.1016 102a 8.8761 11.51
92a 5.4424 104a 9.1458 1.19
92a 5.4424 106a 9.3759 1.08
92a 5.4424 107a 9.3904 2.23
93a 5.5558 106a 9.3759 4.48
93a 5.5558 107a 9.3904 2.45
94a 6.0727 109a 9.7173 1.51

85 singlet∆E (eV): 3.21Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 100a 8.6574 4.04
89a 4.9677 101a 8.7348 8.21
90a 4.9919 100a 8.6574 9.45
90a 4.9919 101a 8.7348 3.76
90a 4.9919 102a 8.8761 1.73
91a 5.1016 100a 8.6574 1.11
91a 5.1016 101a 8.7348 4.02
91a 5.1016 102a 8.8761 19.74
92a 5.4424 104a 9.1458 3.12
93a 5.5558 103a 9.1109 1.09

86 singlet∆E (eV): 3.23Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 103a 9.1109 1.97
92a 5.4424 106a 9.3759 10.71
92a 5.4424 107a 9.3904 4.66
93a 5.5558 106a 9.3759 33.24
93a 5.5558 107a 9.3904 27.19
97a 6.3851 111a 10.1600 12.65

87 singlet∆E (eV): 3.23Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 101a 8.7348 7.71
91a 5.1016 102a 8.8761 3.6
92a 5.4424 103a 9.1109 20.4
92a 5.4424 104a 9.1458 7.26
92a 5.4424 105a 9.2261 3.53
92a 5.4424 107a 9.3904 2.99
93a 5.5558 103a 9.1109 10.71
93a 5.5558 104a 9.1458 1.64
93a 5.5558 105a 9.2261 14.49
93a 5.5558 106a 9.3759 9.4

88 singlet∆E (eV): 3.23Osc. strength : 4.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 1.53
91a 5.1016 102a 8.8761 1.63
92a 5.4424 103a 9.1109 1.05
93a 5.5558 107a 9.3904 1.09
94a 6.0727 108a 9.6836 10.47
94a 6.0727 109a 9.7173 77.47

89 singlet∆E (eV): 3.24Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 42.56
87a 4.7994 101a 8.7348 1.09
88a 4.8448 100a 8.6574 17.48
89a 4.9677 100a 8.6574 2.48
89a 4.9677 101a 8.7348 4.02
90a 4.9919 100a 8.6574 13.53
90a 4.9919 101a 8.7348 1.19
90a 4.9919 102a 8.8761 3.84
91a 5.1016 100a 8.6574 1.76
91a 5.1016 102a 8.8761 3.25

90 singlet∆E (eV): 3.25Osc. strength : 4.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 3.4
88a 4.8448 100a 8.6574 3.37
89a 4.9677 101a 8.7348 44.97
90a 4.9919 101a 8.7348 3.27
90a 4.9919 102a 8.8761 4.37
91a 5.1016 101a 8.7348 2.4
91a 5.1016 102a 8.8761 17.41
91a 5.1016 103a 9.1109 2.79
92a 5.4424 103a 9.1109 2.36
92a 5.4424 104a 9.1458 1.37

91 singlet∆E (eV): 3.27Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a 5.4424 106a 9.3759 40.92
92a 5.4424 107a 9.3904 29.22
93a 5.5558 106a 9.3759 18.36
93a 5.5558 107a 9.3904 3.42
95a 6.0909 106a 9.3759 1.5

92 singlet∆E (eV): 3.27Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 1.01
96a 6.1400 108a 9.6836 1.09
96a 6.1400 110a 9.9786 85.06
96a 6.1400 112a 10.3566 3.27
96a 6.1400 115a 10.6377 1.9

93 singlet∆E (eV): 3.29Osc. strength : 3.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 100a 8.6574 2.15
88a 4.8448 100a 8.6574 1.09
89a 4.9677 101a 8.7348 3.72
90a 4.9919 100a 8.6574 2.4
90a 4.9919 101a 8.7348 2.1
90a 4.9919 102a 8.8761 15.27
91a 5.1016 102a 8.8761 3.28
92a 5.4424 104a 9.1458 7.87
92a 5.4424 105a 9.2261 20.03
92a 5.4424 106a 9.3759 10.86

94 singlet∆E (eV): 3.30Osc. strength : 3.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 101a 8.7348 1.71
90a 4.9919 101a 8.7348 17.34
90a 4.9919 102a 8.8761 40.78
92a 5.4424 103a 9.1109 2.19
92a 5.4424 105a 9.2261 10.3
92a 5.4424 106a 9.3759 1.75
92a 5.4424 107a 9.3904 1.36
93a 5.5558 105a 9.2261 2.18
93a 5.5558 106a 9.3759 3.64
93a 5.5558 107a 9.3904 5.85

95 singlet∆E (eV): 3.33Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 100a 8.6574 1.21
88a 4.8448 101a 8.7348 1.37
93a 5.5558 103a 9.1109 1.1
93a 5.5558 105a 9.2261 2.55
95a 6.0909 110a 9.9786 69.16
97a 6.3851 112a 10.3566 11.12
97a 6.3851 115a 10.6377 4.19

96 singlet∆E (eV): 3.36Osc. strength : 9.09E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 101a 8.7348 5.04
86a 4.6777 102a 8.8761 1.94
87a 4.7994 101a 8.7348 1.03
89a 4.9677 102a 8.8761 82.21
90a 4.9919 102a 8.8761 1.11
91a 5.1016 103a 9.1109 1.97

97 singlet∆E (eV): 3.37Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8480 98a 6.9689 1.26
86a 4.6777 100a 8.6574 1.62
87a 4.7994 101a 8.7348 1.54
88a 4.8448 100a 8.6574 1.98
88a 4.8448 101a 8.7348 73.15
88a 4.8448 102a 8.8761 3.64
91a 5.1016 102a 8.8761 1.24
91a 5.1016 103a 9.1109 2.5
95a 6.0909 110a 9.9786 2.21
97a 6.3851 112a 10.3566 1.54

98 singlet∆E (eV): 3.39Osc. strength : 4.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.9919 105a 9.2261 2.01
91a 5.1016 103a 9.1109 2.37
91a 5.1016 105a 9.2261 1.94
92a 5.4424 105a 9.2261 40.17
92a 5.4424 106a 9.3759 1.99
92a 5.4424 107a 9.3904 2.77
93a 5.5558 103a 9.1109 1.33
93a 5.5558 106a 9.3759 12.97
93a 5.5558 107a 9.3904 22.86
95a 6.0909 105a 9.2261 1.1

99 singlet∆E (eV): 3.40Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.5993 98a 6.9689 3.05
82a 2.8480 98a 6.9689 76.28
87a 4.7994 101a 8.7348 11.28
88a 4.8448 101a 8.7348 1.1

100 singlet∆E (eV): 3.41Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8480 98a 6.9689 14.25
87a 4.7994 100a 8.6574 1.37
87a 4.7994 101a 8.7348 56.22
87a 4.7994 102a 8.8761 1.68
88a 4.8448 102a 8.8761 2.42
89a 4.9677 103a 9.1109 1.22
92a 5.4424 106a 9.3759 1.42
92a 5.4424 107a 9.3904 3
94a 6.0727 110a 9.9786 1.93
97a 6.3851 112a 10.3566 5.37

101 singlet∆E (eV): 3.42Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 100a 8.6574 4.37
87a 4.7994 101a 8.7348 5.33
94a 6.0727 109a 9.7173 1.15
94a 6.0727 110a 9.9786 69.43
94a 6.0727 114a 10.6048 1.09
94a 6.0727 115a 10.6377 1.28
95a 6.0909 111a 10.1600 2.66
97a 6.3851 112a 10.3566 3.24

102 singlet∆E (eV): 3.43Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 100a 8.6574 55.15
86a 4.6777 101a 8.7348 3.74
87a 4.7994 101a 8.7348 1.79
89a 4.9677 100a 8.6574 1.58
89a 4.9677 101a 8.7348 2.18
91a 5.1016 105a 9.2261 2.3
92a 5.4424 106a 9.3759 4.58
92a 5.4424 107a 9.3904 7.24
93a 5.5558 105a 9.2261 1.29
94a 6.0727 110a 9.9786 8.46

103 singlet∆E (eV): 3.43Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 100a 8.6574 3.52
87a 4.7994 101a 8.7348 4.96
88a 4.8448 101a 8.7348 1.01
93a 5.5558 107a 9.3904 1.58
94a 6.0727 110a 9.9786 8.37
95a 6.0909 110a 9.9786 6.43
95a 6.0909 111a 10.1600 10.84
97a 6.3851 112a 10.3566 45.57
97a 6.3851 113a 10.4465 7.93
97a 6.3851 114a 10.6048 1.14

104 singlet∆E (eV): 3.45Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 100a 8.6574 20.3
87a 4.7994 101a 8.7348 2.1
88a 4.8448 101a 8.7348 3.25
91a 5.1016 105a 9.2261 1.67
92a 5.4424 106a 9.3759 16.87
92a 5.4424 107a 9.3904 28.73
93a 5.5558 105a 9.2261 3.07
93a 5.5558 106a 9.3759 4.27
93a 5.5558 107a 9.3904 7.68
95a 6.0909 111a 10.1600 1

105 singlet∆E (eV): 3.48Osc. strength : 8.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 101a 8.7348 1.54
87a 4.7994 102a 8.8761 1.17
88a 4.8448 101a 8.7348 3.04
88a 4.8448 102a 8.8761 9.68
89a 4.9677 101a 8.7348 3.33
89a 4.9677 103a 9.1109 3.87
89a 4.9677 104a 9.1458 1.88
89a 4.9677 105a 9.2261 9.91
90a 4.9919 103a 9.1109 1.88
91a 5.1016 103a 9.1109 39.06

106 singlet∆E (eV): 3.49Osc. strength : 3.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 100a 8.6574 1.55
86a 4.6777 101a 8.7348 10.29
88a 4.8448 102a 8.8761 1.32
89a 4.9677 102a 8.8761 2.21
89a 4.9677 103a 9.1109 3.08
91a 5.1016 105a 9.2261 5.13
95a 6.0909 110a 9.9786 5.78
95a 6.0909 111a 10.1600 33
96a 6.1400 111a 10.1600 1.79
97a 6.3851 112a 10.3566 12.8

107 singlet∆E (eV): 3.49Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 101a 8.7348 4.34
88a 4.8448 102a 8.8761 5.98
89a 4.9677 103a 9.1109 1.2
91a 5.1016 104a 9.1458 3.06
96a 6.1400 111a 10.1600 5.81
97a 6.3851 112a 10.3566 5.11
97a 6.3851 113a 10.4465 55.51
97a 6.3851 117a 10.8469 1.61

108 singlet∆E (eV): 3.49Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 100a 8.6574 1.56
86a 4.6777 101a 8.7348 6.56
88a 4.8448 102a 8.8761 3.12
89a 4.9677 103a 9.1109 13.38
89a 4.9677 104a 9.1458 4.19
90a 4.9919 105a 9.2261 1.63
91a 5.1016 103a 9.1109 1.27
91a 5.1016 104a 9.1458 4.38
91a 5.1016 105a 9.2261 10.2
92a 5.4424 106a 9.3759 1.77

109 singlet∆E (eV): 3.50Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 101a 8.7348 3.97
87a 4.7994 102a 8.8761 7.57
88a 4.8448 101a 8.7348 1.04
88a 4.8448 102a 8.8761 38.25
89a 4.9677 103a 9.1109 2.39
89a 4.9677 105a 9.2261 2.48
91a 5.1016 104a 9.1458 14.18
91a 5.1016 105a 9.2261 12.24
97a 6.3851 112a 10.3566 1.35
97a 6.3851 113a 10.4465 4.13

110 singlet∆E (eV): 3.51Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 101a 8.7348 35.58
86a 4.6777 102a 8.8761 1.3
87a 4.7994 102a 8.8761 5.29
88a 4.8448 102a 8.8761 1.12
89a 4.9677 102a 8.8761 2.52
89a 4.9677 103a 9.1109 3.52
91a 5.1016 105a 9.2261 14.66
94a 6.0727 111a 10.1600 3.85
95a 6.0909 111a 10.1600 3.69
96a 6.1400 111a 10.1600 12.4

111 singlet∆E (eV): 3.52Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 101a 8.7348 10.48
88a 4.8448 102a 8.8761 1.66
91a 5.1016 104a 9.1458 1.04
91a 5.1016 105a 9.2261 3.14
96a 6.1400 109a 9.7173 1.32
96a 6.1400 111a 10.1600 59.34
96a 6.1400 112a 10.3566 1.36
96a 6.1400 115a 10.6377 1.89
97a 6.3851 112a 10.3566 1.41
97a 6.3851 113a 10.4465 7.14

112 singlet∆E (eV): 3.53Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 103a 9.1109 2.18
91a 5.1016 104a 9.1458 4.23
91a 5.1016 105a 9.2261 1.84
94a 6.0727 111a 10.1600 61.47
94a 6.0727 113a 10.4465 1.03
94a 6.0727 114a 10.6048 6.53
94a 6.0727 116a 10.7503 1.46
94a 6.0727 117a 10.8469 2.28
94a 6.0727 119a 11.0988 1.83
96a 6.1400 111a 10.1600 1.23

113 singlet∆E (eV): 3.56Osc. strength : 3.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 102a 8.8761 31.76
88a 4.8448 102a 8.8761 4.93
90a 4.9919 102a 8.8761 1.41
91a 5.1016 103a 9.1109 12.38
91a 5.1016 104a 9.1458 36.15

114 singlet∆E (eV): 3.56Osc. strength : 3.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 101a 8.7348 7.31
86a 4.6777 102a 8.8761 1.32
87a 4.7994 101a 8.7348 3.2
87a 4.7994 102a 8.8761 35.58
87a 4.7994 104a 9.1458 1.09
88a 4.8448 101a 8.7348 1.83
88a 4.8448 102a 8.8761 17.5
91a 5.1016 103a 9.1109 4.57
91a 5.1016 104a 9.1458 15.99
91a 5.1016 105a 9.2261 1.17

115 singlet∆E (eV): 3.59Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 102a 8.8761 2.37
92a 5.4424 108a 9.6836 1.08
92a 5.4424 110a 9.9786 1.07
93a 5.5558 108a 9.6836 37.41
93a 5.5558 109a 9.7173 8.41
95a 6.0909 113a 10.4465 1.23
95a 6.0909 114a 10.6048 3.51
97a 6.3851 114a 10.6048 20.3
97a 6.3851 115a 10.6377 9.57

116 singlet∆E (eV): 3.60Osc. strength : 9.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 102a 8.8761 3.96
90a 4.9919 103a 9.1109 2.32
90a 4.9919 104a 9.1458 2.55
93a 5.5558 108a 9.6836 18.73
93a 5.5558 109a 9.7173 7.39
93a 5.5558 110a 9.9786 1.94
95a 6.0909 110a 9.9786 1.68
95a 6.0909 111a 10.1600 2.15
95a 6.0909 114a 10.6048 1.61
95a 6.0909 115a 10.6377 3.12

117 singlet∆E (eV): 3.61Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 102a 8.8761 64.09
87a 4.7994 101a 8.7348 1.17
87a 4.7994 102a 8.8761 2.83
88a 4.8448 102a 8.8761 1.27
89a 4.9677 102a 8.8761 1.11
89a 4.9677 103a 9.1109 3.58
89a 4.9677 104a 9.1458 8.73
90a 4.9919 103a 9.1109 1.97
91a 5.1016 105a 9.2261 1.16
93a 5.5558 108a 9.6836 3.47

118 singlet∆E (eV): 3.61Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 103a 9.1109 3.53
89a 4.9677 104a 9.1458 4.73
90a 4.9919 102a 8.8761 2.04
90a 4.9919 103a 9.1109 33.62
90a 4.9919 104a 9.1458 28.89
90a 4.9919 105a 9.2261 1.5
90a 4.9919 106a 9.3759 4.9
90a 4.9919 107a 9.3904 1.35
91a 5.1016 106a 9.3759 3.68
91a 5.1016 107a 9.3904 1.05

119 singlet∆E (eV): 3.63Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 102a 8.8761 1.8
89a 4.9677 105a 9.2261 2.9
90a 4.9919 103a 9.1109 17.96
90a 4.9919 104a 9.1458 11.52
90a 4.9919 105a 9.2261 17.85
90a 4.9919 106a 9.3759 5.81
90a 4.9919 107a 9.3904 3.33
91a 5.1016 103a 9.1109 3.98
91a 5.1016 106a 9.3759 17.66
91a 5.1016 107a 9.3904 4.68

120 singlet∆E (eV): 3.64Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 104a 9.1458 1.24
89a 4.9677 105a 9.2261 1.79
90a 4.9919 104a 9.1458 19.2
90a 4.9919 105a 9.2261 4.19
91a 5.1016 104a 9.1458 1.94
91a 5.1016 106a 9.3759 21.19
91a 5.1016 107a 9.3904 20.97
92a 5.4424 108a 9.6836 8.36
92a 5.4424 109a 9.7173 1.13
93a 5.5558 108a 9.6836 1.5

121 singlet∆E (eV): 3.64Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a 4.9919 104a 9.1458 1.46
90a 4.9919 105a 9.2261 2.24
90a 4.9919 106a 9.3759 1.71
91a 5.1016 106a 9.3759 8.96
91a 5.1016 107a 9.3904 2.94
92a 5.4424 108a 9.6836 11.19
92a 5.4424 109a 9.7173 1.29
93a 5.5558 108a 9.6836 11.2
93a 5.5558 109a 9.7173 35.84
95a 6.0909 112a 10.3566 5.3

122 singlet∆E (eV): 3.65Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.1016 107a 9.3904 1
93a 5.5558 108a 9.6836 1.49
94a 6.0727 111a 10.1600 1.92
95a 6.0909 110a 9.9786 1.58
95a 6.0909 111a 10.1600 14.93
95a 6.0909 112a 10.3566 8.54
95a 6.0909 116a 10.7503 1.83
95a 6.0909 118a 11.0782 1.3
96a 6.1400 113a 10.4465 1.3
97a 6.3851 114a 10.6048 10.28

123 singlet∆E (eV): 3.66Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 102a 8.8761 1.77
86a 4.6777 106a 9.3759 2.2
86a 4.6777 107a 9.3904 1.16
89a 4.9677 104a 9.1458 2.2
89a 4.9677 106a 9.3759 4.27
89a 4.9677 107a 9.3904 2.36
90a 4.9919 104a 9.1458 3.12
90a 4.9919 106a 9.3759 38.32
90a 4.9919 107a 9.3904 18.33
91a 5.1016 106a 9.3759 5.8

124 singlet∆E (eV): 3.67Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 102a 8.8761 3.75
87a 4.7994 103a 9.1109 1.22
88a 4.8448 103a 9.1109 4.02
88a 4.8448 104a 9.1458 3.3
89a 4.9677 104a 9.1458 25.44
89a 4.9677 105a 9.2261 1.89
90a 4.9919 104a 9.1458 6.74
90a 4.9919 105a 9.2261 7.47
90a 4.9919 107a 9.3904 1.13
91a 5.1016 103a 9.1109 4.53

125 singlet∆E (eV): 3.68Osc. strength : 4.72E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 102a 8.8761 2.29
88a 4.8448 103a 9.1109 1.93
89a 4.9677 103a 9.1109 5.05
89a 4.9677 104a 9.1458 11.05
90a 4.9919 104a 9.1458 1.76
90a 4.9919 106a 9.3759 3.31
91a 5.1016 106a 9.3759 1.12
92a 5.4424 108a 9.6836 21.61
93a 5.5558 110a 9.9786 1.12
95a 6.0909 112a 10.3566 2.04

126 singlet∆E (eV): 3.68Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 102a 8.8761 6.73
87a 4.7994 104a 9.1458 1.6
88a 4.8448 103a 9.1109 9.32
88a 4.8448 104a 9.1458 2.04
89a 4.9677 103a 9.1109 23.01
89a 4.9677 104a 9.1458 3.05
90a 4.9919 104a 9.1458 4.39
90a 4.9919 105a 9.2261 3.7
90a 4.9919 107a 9.3904 2.26
91a 5.1016 103a 9.1109 5.22

127 singlet∆E (eV): 3.69Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 103a 9.1109 1.09
90a 4.9919 103a 9.1109 1.68
90a 4.9919 104a 9.1458 2.41
90a 4.9919 107a 9.3904 1.07
91a 5.1016 103a 9.1109 1.55
91a 5.1016 105a 9.2261 1.05
92a 5.4424 108a 9.6836 32.62
93a 5.5558 108a 9.6836 3.31
93a 5.5558 109a 9.7173 15.24
93a 5.5558 110a 9.9786 1.84

128 singlet∆E (eV): 3.70Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 104a 9.1458 1.17
89a 4.9677 104a 9.1458 9.94
90a 4.9919 106a 9.3759 1.72
91a 5.1016 106a 9.3759 1.27
94a 6.0727 111a 10.1600 1.03
94a 6.0727 112a 10.3566 17.01
94a 6.0727 115a 10.6377 8.99
94a 6.0727 116a 10.7503 14.89
94a 6.0727 117a 10.8469 7.61
94a 6.0727 119a 11.0988 1.65

129 singlet∆E (eV): 3.73Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 103a 9.1109 1.24
88a 4.8448 104a 9.1458 1.17
88a 4.8448 105a 9.2261 1.23
90a 4.9919 107a 9.3904 1.12
92a 5.4424 108a 9.6836 1.88
92a 5.4424 109a 9.7173 1.88
93a 5.5558 109a 9.7173 1.86
93a 5.5558 110a 9.9786 1.12
94a 6.0727 112a 10.3566 3.26
94a 6.0727 116a 10.7503 2.5

130 singlet∆E (eV): 3.73Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 103a 9.1109 2.03
87a 4.7994 103a 9.1109 1.17
88a 4.8448 103a 9.1109 17.27
88a 4.8448 104a 9.1458 5.88
88a 4.8448 105a 9.2261 1.77
89a 4.9677 103a 9.1109 4.27
89a 4.9677 104a 9.1458 1.82
89a 4.9677 105a 9.2261 7.51
89a 4.9677 107a 9.3904 1.29
90a 4.9919 103a 9.1109 5.42

131 singlet∆E (eV): 3.73Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 104a 9.1458 1.44
89a 4.9677 105a 9.2261 1.6
89a 4.9677 106a 9.3759 1.11
91a 5.1016 107a 9.3904 1.42
93a 5.5558 108a 9.6836 3.41
93a 5.5558 109a 9.7173 1.58
94a 6.0727 112a 10.3566 2.18
94a 6.0727 114a 10.6048 1.56
95a 6.0909 112a 10.3566 3.32
96a 6.1400 110a 9.9786 2.27

132 singlet∆E (eV): 3.74Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 103a 9.1109 1.72
87a 4.7994 104a 9.1458 1.72
88a 4.8448 103a 9.1109 11.49
88a 4.8448 105a 9.2261 1.5
89a 4.9677 103a 9.1109 2.2
89a 4.9677 107a 9.3904 1.5
91a 5.1016 105a 9.2261 2.22
92a 5.4424 109a 9.7173 1.79
93a 5.5558 108a 9.6836 3.13
93a 5.5558 109a 9.7173 2.21

133 singlet∆E (eV): 3.75Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 103a 9.1109 1.64
87a 4.7994 103a 9.1109 1.91
88a 4.8448 103a 9.1109 6.05
88a 4.8448 104a 9.1458 3.65
89a 4.9677 105a 9.2261 2.24
90a 4.9919 103a 9.1109 11.3
90a 4.9919 104a 9.1458 3.82
90a 4.9919 105a 9.2261 15.34
90a 4.9919 107a 9.3904 4.46
92a 5.4424 109a 9.7173 1.87

134 singlet∆E (eV): 3.75Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 103a 9.1109 2.32
89a 4.9677 103a 9.1109 4.78
89a 4.9677 104a 9.1458 1.92
89a 4.9677 107a 9.3904 1.75
90a 4.9919 103a 9.1109 2.18
90a 4.9919 105a 9.2261 4.53
91a 5.1016 105a 9.2261 1.23
93a 5.5558 108a 9.6836 1.77
93a 5.5558 110a 9.9786 1.16
94a 6.0727 110a 9.9786 1.83

135 singlet∆E (eV): 3.76Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.7688 99a 8.0107 4.77
88a 4.8448 103a 9.1109 2.85
88a 4.8448 104a 9.1458 24.5
90a 4.9919 105a 9.2261 1.16
92a 5.4424 109a 9.7173 18.17
93a 5.5558 110a 9.9786 5.9
95a 6.0909 112a 10.3566 3.94
95a 6.0909 113a 10.4465 1.39
95a 6.0909 115a 10.6377 6.05
95a 6.0909 117a 10.8469 1.81

136 singlet∆E (eV): 3.76Osc. strength : 8.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.7688 99a 8.0107 2.97
87a 4.7994 104a 9.1458 4.6
88a 4.8448 103a 9.1109 12.78
88a 4.8448 104a 9.1458 8.14
89a 4.9677 103a 9.1109 1.88
89a 4.9677 105a 9.2261 2.06
89a 4.9677 107a 9.3904 1.36
90a 4.9919 103a 9.1109 1.3
91a 5.1016 105a 9.2261 2.39
91a 5.1016 107a 9.3904 1.54

137 singlet∆E (eV): 3.77Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 103a 9.1109 1.7
88a 4.8448 103a 9.1109 3.35
88a 4.8448 104a 9.1458 20.7
89a 4.9677 104a 9.1458 1.12
92a 5.4424 108a 9.6836 2.74
92a 5.4424 109a 9.7173 54.22
97a 6.3851 117a 10.8469 2.1

138 singlet∆E (eV): 3.78Osc. strength : 8.64E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.4184 99a 8.0107 3.23
84a 3.6651 99a 8.0107 10.03
85a 3.7688 99a 8.0107 55.35
89a 4.9677 103a 9.1109 1.81
89a 4.9677 104a 9.1458 1.86
89a 4.9677 105a 9.2261 1.26
89a 4.9677 106a 9.3759 1.01
89a 4.9677 107a 9.3904 2.4
90a 4.9919 105a 9.2261 3.32
91a 5.1016 105a 9.2261 1.6

139 singlet∆E (eV): 3.78Osc. strength : 6.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.4184 99a 8.0107 2.22
84a 3.6651 99a 8.0107 3.87
85a 3.7688 99a 8.0107 12.3
87a 4.7994 102a 8.8761 1.17
87a 4.7994 104a 9.1458 2
88a 4.8448 103a 9.1109 4.15
88a 4.8448 104a 9.1458 11.4
89a 4.9677 103a 9.1109 2.67
89a 4.9677 104a 9.1458 4.23
89a 4.9677 105a 9.2261 1.27

140 singlet∆E (eV): 3.80Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 106a 9.3759 1.11
89a 4.9677 106a 9.3759 48.34
89a 4.9677 107a 9.3904 20.18
90a 4.9919 106a 9.3759 5.05
90a 4.9919 107a 9.3904 1.84
91a 5.1016 106a 9.3759 1.85
91a 5.1016 107a 9.3904 2.05
93a 5.5558 110a 9.9786 1.08
95a 6.0909 112a 10.3566 1.37
97a 6.3851 117a 10.8469 1.45

141 singlet∆E (eV): 3.80Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 103a 9.1109 2.11
87a 4.7994 104a 9.1458 11.45
88a 4.8448 103a 9.1109 1.44
89a 4.9677 106a 9.3759 5.76
89a 4.9677 107a 9.3904 2.96
93a 5.5558 109a 9.7173 1.46
93a 5.5558 110a 9.9786 6.3
93a 5.5558 111a 10.1600 2.26
94a 6.0727 112a 10.3566 2.34
94a 6.0727 116a 10.7503 1.49

142 singlet∆E (eV): 3.80Osc. strength : 1.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.4184 99a 8.0107 23.78
84a 3.6651 99a 8.0107 24.06
85a 3.7688 99a 8.0107 11.28
87a 4.7994 103a 9.1109 8.42
87a 4.7994 104a 9.1458 17.59
89a 4.9677 104a 9.1458 1.05

143 singlet∆E (eV): 3.81Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.4184 99a 8.0107 12.39
84a 3.6651 99a 8.0107 14.59
85a 3.7688 99a 8.0107 8.73
87a 4.7994 103a 9.1109 7.78
87a 4.7994 104a 9.1458 32.62
89a 4.9677 104a 9.1458 2.88
91a 5.1016 107a 9.3904 1.49
95a 6.0909 112a 10.3566 1.72
95a 6.0909 113a 10.4465 1.1

144 singlet∆E (eV): 3.82Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 3.6651 99a 8.0107 1.15
86a 4.6777 103a 9.1109 1.15
86a 4.6777 105a 9.2261 2.3
87a 4.7994 103a 9.1109 40.09
87a 4.7994 104a 9.1458 5.3
87a 4.7994 105a 9.2261 8.32
88a 4.8448 103a 9.1109 6.79
88a 4.8448 104a 9.1458 6.24
88a 4.8448 105a 9.2261 5.93
89a 4.9677 105a 9.2261 1.04

145 singlet∆E (eV): 3.85Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 103a 9.1109 1.09
92a 5.4424 108a 9.6836 2.47
92a 5.4424 109a 9.7173 1.32
92a 5.4424 110a 9.9786 8.03
93a 5.5558 110a 9.9786 22.8
93a 5.5558 111a 10.1600 1.15
95a 6.0909 113a 10.4465 4.76
95a 6.0909 114a 10.6048 3.5
95a 6.0909 115a 10.6377 11.57
95a 6.0909 116a 10.7503 2.11

146 singlet∆E (eV): 3.86Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 103a 9.1109 1.02
87a 4.7994 106a 9.3759 1.32
88a 4.8448 106a 9.3759 2.99
88a 4.8448 107a 9.3904 2.66
92a 5.4424 110a 9.9786 1.19
93a 5.5558 110a 9.9786 5.92
95a 6.0909 112a 10.3566 6.36
95a 6.0909 113a 10.4465 55.08
96a 6.1400 115a 10.6377 2.54
97a 6.3851 116a 10.7503 3.88

147 singlet∆E (eV): 3.86Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 105a 9.2261 1.06
89a 4.9677 106a 9.3759 1.75
92a 5.4424 110a 9.9786 4.54
93a 5.5558 110a 9.9786 10.52
95a 6.0909 112a 10.3566 1.56
95a 6.0909 115a 10.6377 2.13
96a 6.1400 113a 10.4465 35.17
96a 6.1400 115a 10.6377 8.19
96a 6.1400 116a 10.7503 3.47
96a 6.1400 117a 10.8469 3.13

148 singlet∆E (eV): 3.88Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 103a 9.1109 9.54
87a 4.7994 104a 9.1458 2.22
87a 4.7994 107a 9.3904 1.09
88a 4.8448 107a 9.3904 2.69
89a 4.9677 105a 9.2261 25.79
90a 4.9919 105a 9.2261 4.95
90a 4.9919 106a 9.3759 4.25
90a 4.9919 107a 9.3904 7.71
91a 5.1016 103a 9.1109 1.09
91a 5.1016 104a 9.1458 1.35

149 singlet∆E (eV): 3.88Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 103a 9.1109 14.26
86a 4.6777 104a 9.1458 1.64
86a 4.6777 106a 9.3759 1.67
86a 4.6777 107a 9.3904 1.18
87a 4.7994 105a 9.2261 8.31
87a 4.7994 107a 9.3904 1.1
88a 4.8448 105a 9.2261 4.09
88a 4.8448 106a 9.3759 21.45
88a 4.8448 107a 9.3904 7.09
89a 4.9677 107a 9.3904 4.18

150 singlet∆E (eV): 3.89Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 103a 9.1109 28.39
87a 4.7994 105a 9.2261 11.79
87a 4.7994 106a 9.3759 1.23
88a 4.8448 105a 9.2261 3.42
88a 4.8448 106a 9.3759 4.33
88a 4.8448 107a 9.3904 7.19
89a 4.9677 105a 9.2261 3.72
89a 4.9677 106a 9.3759 1.73
89a 4.9677 107a 9.3904 1.08
95a 6.0909 112a 10.3566 2.71

151 singlet∆E (eV): 3.90Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 104a 9.1458 2.19
86a 4.6777 106a 9.3759 2.07
86a 4.6777 107a 9.3904 2.22
88a 4.8448 106a 9.3759 13.86
88a 4.8448 107a 9.3904 11.03
89a 4.9677 105a 9.2261 1.76
89a 4.9677 106a 9.3759 1.34
90a 4.9919 106a 9.3759 2.19
94a 6.0727 115a 10.6377 1.9
95a 6.0909 112a 10.3566 3.23

152 singlet∆E (eV): 3.91Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 104a 9.1458 11.25
88a 4.8448 105a 9.2261 4.3
88a 4.8448 106a 9.3759 9.98
89a 4.9677 103a 9.1109 1.11
89a 4.9677 105a 9.2261 13.28
89a 4.9677 106a 9.3759 1.04
89a 4.9677 107a 9.3904 2.58
90a 4.9919 103a 9.1109 1.17
90a 4.9919 106a 9.3759 13.08
90a 4.9919 107a 9.3904 26.98

153 singlet∆E (eV): 3.92Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 103a 9.1109 14.94
86a 4.6777 104a 9.1458 40.88
87a 4.7994 105a 9.2261 3.02
88a 4.8448 107a 9.3904 2.18
89a 4.9677 105a 9.2261 5.92
89a 4.9677 106a 9.3759 5.82
89a 4.9677 107a 9.3904 13.98
90a 4.9919 105a 9.2261 1.51
91a 5.1016 105a 9.2261 2.74

154 singlet∆E (eV): 3.93Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.5993 98a 6.9689 1.06
86a 4.6777 103a 9.1109 2.52
87a 4.7994 106a 9.3759 29.61
87a 4.7994 107a 9.3904 34.49
88a 4.8448 105a 9.2261 9.3
88a 4.8448 106a 9.3759 4.1
89a 4.9677 107a 9.3904 1.25
90a 4.9919 106a 9.3759 2.21
90a 4.9919 107a 9.3904 1.3
96a 6.1400 113a 10.4465 1.25

155 singlet∆E (eV): 3.94Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.5993 98a 6.9689 1.19
86a 4.6777 103a 9.1109 3.3
87a 4.7994 103a 9.1109 4.51
87a 4.7994 106a 9.3759 22.28
87a 4.7994 107a 9.3904 1.48
88a 4.8448 105a 9.2261 11.89
88a 4.8448 107a 9.3904 3.2
89a 4.9677 106a 9.3759 1.31
90a 4.9919 107a 9.3904 2.71
92a 5.4424 110a 9.9786 1.19

156 singlet∆E (eV): 3.95Osc. strength : 8.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 106a 9.3759 5.64
89a 4.9677 106a 9.3759 2.4
89a 4.9677 107a 9.3904 1.46
90a 4.9919 106a 9.3759 1.4
90a 4.9919 107a 9.3904 3.4
94a 6.0727 112a 10.3566 13.07
94a 6.0727 113a 10.4465 46.55
94a 6.0727 114a 10.6048 1.24
94a 6.0727 115a 10.6377 3.88
94a 6.0727 116a 10.7503 2.07

157 singlet∆E (eV): 3.95Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.5993 98a 6.9689 30.88
82a 2.8480 98a 6.9689 1.41
87a 4.7994 106a 9.3759 1.82
88a 4.8448 105a 9.2261 7.38
88a 4.8448 106a 9.3759 1.62
88a 4.8448 107a 9.3904 2.65
92a 5.4424 110a 9.9786 1.79
95a 6.0909 114a 10.6048 1.49
96a 6.1400 113a 10.4465 2.65
96a 6.1400 114a 10.6048 6.32

158 singlet∆E (eV): 3.95Osc. strength : 6.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.5993 98a 6.9689 56.78
82a 2.8480 98a 6.9689 2.67
86a 4.6777 103a 9.1109 1.24
87a 4.7994 103a 9.1109 1.35
87a 4.7994 106a 9.3759 1.55
88a 4.8448 105a 9.2261 7.82
90a 4.9919 107a 9.3904 2.13
96a 6.1400 114a 10.6048 2.33
96a 6.1400 115a 10.6377 3.11
96a 6.1400 117a 10.8469 4.08

159 singlet∆E (eV): 3.96Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.5993 98a 6.9689 2.28
86a 4.6777 103a 9.1109 3.17
86a 4.6777 105a 9.2261 3.81
87a 4.7994 103a 9.1109 1.64
87a 4.7994 105a 9.2261 26.25
88a 4.8448 103a 9.1109 1.69
88a 4.8448 105a 9.2261 2.18
88a 4.8448 106a 9.3759 8.29
88a 4.8448 107a 9.3904 15.67
89a 4.9677 106a 9.3759 4.45

160 singlet∆E (eV): 3.96Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 103a 9.1109 10.65
86a 4.6777 104a 9.1458 30.15
86a 4.6777 107a 9.3904 1.96
87a 4.7994 103a 9.1109 1.55
87a 4.7994 105a 9.2261 3.36
87a 4.7994 106a 9.3759 1.32
88a 4.8448 105a 9.2261 2.34
89a 4.9677 105a 9.2261 1.78
89a 4.9677 106a 9.3759 5.32
89a 4.9677 107a 9.3904 10.95

161 singlet∆E (eV): 3.97Osc. strength : 5.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 106a 9.3759 1.48
89a 4.9677 107a 9.3904 1.45
94a 6.0727 112a 10.3566 19.63
94a 6.0727 113a 10.4465 9.91
94a 6.0727 114a 10.6048 33.23
94a 6.0727 115a 10.6377 1.73
94a 6.0727 116a 10.7503 17.49
94a 6.0727 117a 10.8469 2.98
94a 6.0727 123a 11.3836 1.39

162 singlet∆E (eV): 3.99Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 106a 9.3759 20.32
86a 4.6777 107a 9.3904 9.09
88a 4.8448 106a 9.3759 1.97
88a 4.8448 107a 9.3904 2.1
89a 4.9677 106a 9.3759 1.41
92a 5.4424 110a 9.9786 3.32
94a 6.0727 111a 10.1600 1.04
94a 6.0727 113a 10.4465 6.76
94a 6.0727 114a 10.6048 5.24
94a 6.0727 115a 10.6377 10.34

163 singlet∆E (eV): 3.99Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 106a 9.3759 29.58
86a 4.6777 107a 9.3904 17.72
88a 4.8448 106a 9.3759 5.86
88a 4.8448 107a 9.3904 1.17
90a 4.9919 107a 9.3904 1.71
92a 5.4424 110a 9.9786 5.81
94a 6.0727 113a 10.4465 1.76
94a 6.0727 114a 10.6048 1.08
94a 6.0727 115a 10.6377 6.82
94a 6.0727 116a 10.7503 1.62

164 singlet∆E (eV): 3.99Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 103a 9.1109 1.07
87a 4.7994 105a 9.2261 1.03
92a 5.4424 110a 9.9786 52
93a 5.5558 110a 9.9786 12.63
93a 5.5558 111a 10.1600 5.29
94a 6.0727 115a 10.6377 1.22
95a 6.0909 114a 10.6048 7.24
95a 6.0909 116a 10.7503 1.27
97a 6.3851 116a 10.7503 1.52

165 singlet∆E (eV): 4.01Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a 3.4184 99a 8.0107 52.8
84a 3.6651 99a 8.0107 41.77

166 singlet∆E (eV): 4.02Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.1016 108a 9.6836 1.32
94a 6.0727 115a 10.6377 1.25
95a 6.0909 117a 10.8469 1.74
96a 6.1400 112a 10.3566 1.42
96a 6.1400 113a 10.4465 2.73
96a 6.1400 114a 10.6048 65.3
96a 6.1400 115a 10.6377 10.03
96a 6.1400 124a 11.4500 1.18
97a 6.3851 117a 10.8469 1.43
97a 6.3851 119a 11.0988 2.52

167 singlet∆E (eV): 4.03Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 105a 9.2261 2.1
86a 4.6777 106a 9.3759 1.55
87a 4.7994 105a 9.2261 3.27
87a 4.7994 107a 9.3904 1.18
88a 4.8448 105a 9.2261 2.71
88a 4.8448 107a 9.3904 1.14
91a 5.1016 108a 9.6836 56.8
91a 5.1016 109a 9.7173 2.08
95a 6.0909 114a 10.6048 1.08
95a 6.0909 117a 10.8469 3

168 singlet∆E (eV): 4.05Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 105a 9.2261 7.19
88a 4.8448 105a 9.2261 2.23
88a 4.8448 106a 9.3759 1.93
88a 4.8448 107a 9.3904 3.64
91a 5.1016 108a 9.6836 5.1
92a 5.4424 110a 9.9786 2.28
92a 5.4424 111a 10.1600 2.5
93a 5.5558 111a 10.1600 13.02
94a 6.0727 115a 10.6377 2.94
95a 6.0909 114a 10.6048 7.19

169 singlet∆E (eV): 4.06Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 105a 9.2261 13.56
88a 4.8448 103a 9.1109 1.39
88a 4.8448 105a 9.2261 12.73
88a 4.8448 106a 9.3759 11.97
88a 4.8448 107a 9.3904 19.76
90a 4.9919 108a 9.6836 2.19
91a 5.1016 108a 9.6836 12.46
93a 5.5558 111a 10.1600 3.72
94a 6.0727 115a 10.6377 3.36
95a 6.0909 114a 10.6048 1.14

170 singlet∆E (eV): 4.07Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 105a 9.2261 13.75
86a 4.6777 106a 9.3759 2.94
86a 4.6777 107a 9.3904 3.38
87a 4.7994 106a 9.3759 6.95
87a 4.7994 107a 9.3904 10.99
88a 4.8448 105a 9.2261 4.13
88a 4.8448 107a 9.3904 1.32
88a 4.8448 108a 9.6836 1.1
89a 4.9677 108a 9.6836 2.76
90a 4.9919 106a 9.3759 1.14

171 singlet∆E (eV): 4.07Osc. strength : 9.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 105a 9.2261 5.21
86a 4.6777 106a 9.3759 1.38
86a 4.6777 107a 9.3904 1.62
87a 4.7994 106a 9.3759 2.43
87a 4.7994 107a 9.3904 3.96
90a 4.9919 108a 9.6836 3.96
91a 5.1016 108a 9.6836 7.99
92a 5.4424 110a 9.9786 1.77
92a 5.4424 111a 10.1600 17.19
93a 5.5558 111a 10.1600 24.01

172 singlet∆E (eV): 4.09Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 107a 9.3904 2
90a 4.9919 108a 9.6836 10.57
91a 5.1016 109a 9.7173 3.78
92a 5.4424 110a 9.9786 1.01
92a 5.4424 111a 10.1600 5.05
93a 5.5558 111a 10.1600 2.07
93a 5.5558 115a 10.6377 1.34
94a 6.0727 114a 10.6048 1.07
94a 6.0727 115a 10.6377 7.77
94a 6.0727 116a 10.7503 1.64

173 singlet∆E (eV): 4.10Osc. strength : 7.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 105a 9.2261 2.36
87a 4.7994 105a 9.2261 1.2
87a 4.7994 106a 9.3759 3.05
87a 4.7994 107a 9.3904 5.08
88a 4.8448 106a 9.3759 1.57
88a 4.8448 107a 9.3904 3.81
89a 4.9677 108a 9.6836 1.89
90a 4.9919 108a 9.6836 24.85
91a 5.1016 108a 9.6836 1.35
91a 5.1016 109a 9.7173 12.61

174 singlet∆E (eV): 4.11Osc. strength : 3.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 106a 9.3759 3.02
87a 4.7994 107a 9.3904 5.79
89a 4.9677 108a 9.6836 5.19
90a 4.9919 108a 9.6836 15.92
91a 5.1016 109a 9.7173 4.08
92a 5.4424 111a 10.1600 28.33
93a 5.5558 111a 10.1600 10.41
93a 5.5558 115a 10.6377 1.35
95a 6.0909 116a 10.7503 1.24
95a 6.0909 118a 11.0782 2.13

175 singlet∆E (eV): 4.11Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 106a 9.3759 1.33
87a 4.7994 107a 9.3904 1.02
89a 4.9677 108a 9.6836 1.07
90a 4.9919 108a 9.6836 1.03
91a 5.1016 108a 9.6836 1.75
91a 5.1016 109a 9.7173 65.33
92a 5.4424 111a 10.1600 4.82
93a 5.5558 111a 10.1600 5.11
95a 6.0909 118a 11.0782 1.03
96a 6.1400 115a 10.6377 1.86

176 singlet∆E (eV): 4.14Osc. strength : 4.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 105a 9.2261 26.81
86a 4.6777 106a 9.3759 1.55
86a 4.6777 107a 9.3904 3.73
87a 4.7994 103a 9.1109 1.38
87a 4.7994 104a 9.1458 2.93
87a 4.7994 106a 9.3759 9.44
87a 4.7994 107a 9.3904 16.97
88a 4.8448 106a 9.3759 1.01
88a 4.8448 107a 9.3904 1.66
89a 4.9677 108a 9.6836 1.07

177 singlet∆E (eV): 4.15Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 105a 9.2261 9.94
87a 4.7994 106a 9.3759 2
87a 4.7994 107a 9.3904 3.09
93a 5.5558 113a 10.4465 1.13
94a 6.0727 115a 10.6377 2.31
95a 6.0909 115a 10.6377 1.47
95a 6.0909 116a 10.7503 4.62
97a 6.3851 118a 11.0782 8.21
97a 6.3851 119a 11.0988 5.74
97a 6.3851 120a 11.2024 42.72

178 singlet∆E (eV): 4.17Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 105a 9.2261 2.45
88a 4.8448 108a 9.6836 1.35
89a 4.9677 108a 9.6836 6
90a 4.9919 109a 9.7173 19.6
92a 5.4424 111a 10.1600 11.74
93a 5.5558 111a 10.1600 6.49
93a 5.5558 115a 10.6377 2.62
95a 6.0909 115a 10.6377 2.5
95a 6.0909 117a 10.8469 2.88
95a 6.0909 118a 11.0782 8.26

179 singlet∆E (eV): 4.17Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 105a 9.2261 2.44
87a 4.7994 107a 9.3904 2
87a 4.7994 110a 9.9786 1.45
89a 4.9677 108a 9.6836 26.74
89a 4.9677 109a 9.7173 3.65
89a 4.9677 110a 9.9786 1.1
90a 4.9919 108a 9.6836 6.65
90a 4.9919 109a 9.7173 7.67
91a 5.1016 110a 9.9786 4.18
92a 5.4424 111a 10.1600 3.13

180 singlet∆E (eV): 4.19Osc. strength : 5.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 106a 9.3759 2.06
86a 4.6777 107a 9.3904 2.71
87a 4.7994 109a 9.7173 1.24
89a 4.9677 108a 9.6836 19.46
89a 4.9677 109a 9.7173 3.12
90a 4.9919 108a 9.6836 1.07
90a 4.9919 109a 9.7173 33.85
90a 4.9919 110a 9.9786 1.43
93a 5.5558 112a 10.3566 4.39
95a 6.0909 117a 10.8469 3.58

181 singlet∆E (eV): 4.20Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.3232 98a 6.9689 30.34
86a 4.6777 105a 9.2261 2.94
86a 4.6777 106a 9.3759 5.26
86a 4.6777 107a 9.3904 9.39
90a 4.9919 109a 9.7173 1.97
93a 5.5558 112a 10.3566 1.52
95a 6.0909 115a 10.6377 3.57
95a 6.0909 116a 10.7503 1.59
95a 6.0909 117a 10.8469 4.68
97a 6.3851 118a 11.0782 10.24

182 singlet∆E (eV): 4.20Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.3232 98a 6.9689 59.58
81a 2.5993 98a 6.9689 1.01
89a 4.9677 108a 9.6836 1.69
90a 4.9919 109a 9.7173 5.18
95a 6.0909 115a 10.6377 2.64
95a 6.0909 116a 10.7503 1.63
95a 6.0909 117a 10.8469 2.6
97a 6.3851 118a 11.0782 7.68
97a 6.3851 119a 11.0988 1.79
97a 6.3851 120a 11.2024 7.25

183 singlet∆E (eV): 4.21Osc. strength : 7.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a 2.3232 98a 6.9689 4.2
86a 4.6777 105a 9.2261 11.88
86a 4.6777 106a 9.3759 13.44
86a 4.6777 107a 9.3904 25.43
87a 4.7994 105a 9.2261 1.44
90a 4.9919 109a 9.7173 9.86
95a 6.0909 115a 10.6377 2.28
95a 6.0909 116a 10.7503 3.71
95a 6.0909 117a 10.8469 1.81
96a 6.1400 116a 10.7503 1.79

184 singlet∆E (eV): 4.21Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 106a 9.3759 1.6
86a 4.6777 107a 9.3904 2.54
90a 4.9919 109a 9.7173 5.33
95a 6.0909 114a 10.6048 1.34
95a 6.0909 115a 10.6377 1.23
95a 6.0909 117a 10.8469 1.05
96a 6.1400 114a 10.6048 2.02
96a 6.1400 115a 10.6377 5.14
96a 6.1400 116a 10.7503 52.78
96a 6.1400 117a 10.8469 8.38

185 singlet∆E (eV): 4.23Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 108a 9.6836 2.87
89a 4.9677 109a 9.7173 3.96
93a 5.5558 112a 10.3566 3.62
94a 6.0727 114a 10.6048 1.59
94a 6.0727 116a 10.7503 9.09
94a 6.0727 117a 10.8469 14.37
94a 6.0727 119a 11.0988 2.1
95a 6.0909 114a 10.6048 2.01
95a 6.0909 116a 10.7503 8.76
95a 6.0909 117a 10.8469 2.5

186 singlet∆E (eV): 4.24Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a 4.9677 109a 9.7173 2.27
92a 5.4424 111a 10.1600 1.05
93a 5.5558 112a 10.3566 3.09
94a 6.0727 112a 10.3566 1.16
94a 6.0727 114a 10.6048 1.53
94a 6.0727 115a 10.6377 5.24
94a 6.0727 116a 10.7503 13.54
94a 6.0727 117a 10.8469 31.28
94a 6.0727 119a 11.0988 4.35
95a 6.0909 116a 10.7503 4.77

187 singlet∆E (eV): 4.24Osc. strength : 8.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 108a 9.6836 1.47
87a 4.7994 108a 9.6836 4.51
87a 4.7994 109a 9.7173 5.99
87a 4.7994 110a 9.9786 1.46
88a 4.8448 108a 9.6836 1.12
89a 4.9677 108a 9.6836 8.11
89a 4.9677 109a 9.7173 57
90a 4.9919 108a 9.6836 1.1
94a 6.0727 116a 10.7503 2.19
94a 6.0727 117a 10.8469 3.82

188 singlet∆E (eV): 4.25Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 107a 9.3904 1.38
88a 4.8448 108a 9.6836 1.96
90a 4.9919 109a 9.7173 5.32
92a 5.4424 111a 10.1600 2.31
93a 5.5558 112a 10.3566 38.72
93a 5.5558 115a 10.6377 1.3
95a 6.0909 116a 10.7503 2.27
95a 6.0909 121a 11.3174 3.03
96a 6.1400 116a 10.7503 4.79
96a 6.1400 117a 10.8469 2.06

189 singlet∆E (eV): 4.26Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 108a 9.6836 1.84
88a 4.8448 108a 9.6836 27.26
88a 4.8448 109a 9.7173 14.44
88a 4.8448 110a 9.9786 1.62
89a 4.9677 108a 9.6836 11.02
89a 4.9677 109a 9.7173 1.01
89a 4.9677 110a 9.9786 1
90a 4.9919 109a 9.7173 2.27
91a 5.1016 110a 9.9786 24.19

190 singlet∆E (eV): 4.27Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a 4.7994 108a 9.6836 1.66
89a 4.9677 109a 9.7173 1.15
91a 5.1016 110a 9.9786 1.52
93a 5.5558 112a 10.3566 1.55
93a 5.5558 115a 10.6377 2.06
93a 5.5558 117a 10.8469 1.54
94a 6.0727 115a 10.6377 1.16
95a 6.0909 115a 10.6377 5.11
95a 6.0909 116a 10.7503 2.46
95a 6.0909 117a 10.8469 22.97

191 singlet∆E (eV): 4.29Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.7688 100a 8.6574 2.96
87a 4.7994 104a 9.1458 1.06
87a 4.7994 108a 9.6836 27.14
87a 4.7994 109a 9.7173 18.37
87a 4.7994 110a 9.9786 6.86
88a 4.8448 108a 9.6836 4.28
88a 4.8448 109a 9.7173 3.92
89a 4.9677 109a 9.7173 17.57
89a 4.9677 110a 9.9786 1.66
90a 4.9919 110a 9.9786 1.15

192 singlet∆E (eV): 4.30Osc. strength : 6.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a 4.8448 108a 9.6836 20.08
88a 4.8448 109a 9.7173 8.43
89a 4.9677 110a 9.9786 3.22
91a 5.1016 110a 9.9786 40.31
92a 5.4424 112a 10.3566 1.58
93a 5.5558 112a 10.3566 6.24
93a 5.5558 113a 10.4465 2.33
97a 6.3851 123a 11.3836 2.19

193 singlet∆E (eV): 4.30Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a 5.1016 110a 9.9786 2.23
93a 5.5558 113a 10.4465 3.06
95a 6.0909 117a 10.8469 1.69
95a 6.0909 123a 11.3836 1.1
96a 6.1400 114a 10.6048 1.63
96a 6.1400 115a 10.6377 1.1
96a 6.1400 116a 10.7503 9.84
96a 6.1400 117a 10.8469 6.87
96a 6.1400 118a 11.0782 6.31
96a 6.1400 119a 11.0988 3.83

194 singlet∆E (eV): 4.32Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 3.6651 100a 8.6574 2.22
85a 3.7688 100a 8.6574 4.91
88a 4.8448 108a 9.6836 1.8
88a 4.8448 109a 9.7173 1.32
90a 4.9919 110a 9.9786 1.87
91a 5.1016 110a 9.9786 4.12
92a 5.4424 115a 10.6377 1.84
93a 5.5558 112a 10.3566 9.73
93a 5.5558 113a 10.4465 1.41
93a 5.5558 115a 10.6377 1.01

195 singlet∆E (eV): 4.33Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 3.6651 100a 8.6574 20.48
85a 3.7688 100a 8.6574 38.78
86a 4.6777 108a 9.6836 1.46
90a 4.9919 110a 9.9786 1.33
92a 5.4424 112a 10.3566 8.7
92a 5.4424 113a 10.4465 1.13
93a 5.5558 113a 10.4465 1.04
94a 6.0727 115a 10.6377 2.26
94a 6.0727 118a 11.0782 3.82
95a 6.0909 116a 10.7503 1.12

196 singlet∆E (eV): 4.34Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a 3.6651 100a 8.6574 6.62
85a 3.7688 100a 8.6574 8.18
87a 4.7994 108a 9.6836 3.13
88a 4.8448 109a 9.7173 1.1
90a 4.9919 109a 9.7173 1.13
90a 4.9919 110a 9.9786 2.53
92a 5.4424 112a 10.3566 44.8
92a 5.4424 113a 10.4465 7.19
92a 5.4424 114a 10.6048 1.78
93a 5.5558 114a 10.6048 3.28

197 singlet∆E (eV): 4.35Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a 4.6777 108a 9.6836 2.15
88a 4.8448 108a 9.6836 4.77
88a 4.8448 109a 9.7173 15.41
92a 5.4424 113a 10.4465 1.62
93a 5.5558 112a 10.3566 2.79
93a 5.5558 113a 10.4465 48.18
94a 6.0727 118a 11.0782 1.05
96a 6.1400 117a 10.8469 1.16
97a 6.3851 122a 11.3546 7.29

198 singlet∆E (eV): 4.36Osc. strength : 5.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a 2.8480 99a 8.0107 1.96
84a 3.6651 100a 8.6574 1.83
86a 4.6777 108a 9.6836 8.65
87a 4.7994 108a 9.6836 1.15
87a 4.7994 109a 9.7173 2.39
88a 4.8448 108a 9.6836 15.69
88a 4.8448 109a 9.7173 29.75
88a 4.8448 110a 9.9786 1.07
89a 4.9677 109a 9.7173 1.13
93a 5.5558 113a 10.4465 13.64

199 singlet∆E (eV): 4.38Osc. strength : 5.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a 3.7688 100a 8.6574 2.53
90a 4.9919 110a 9.9786 1.47
92a 5.4424 112a 10.3566 3.08
92a 5.4424 113a 10.4465 3.36
92a 5.4424 114a 10.6048 1.06
93a 5.5558 113a 10.4465 4.99
93a 5.5558 114a 10.6048 3.24
93a 5.5558 116a 10.7503 1.09
94a 6.0727 115a 10.6377 6.21
94a 6.0727 118a 11.0782 19.75

200 singlet∆E (eV): 4.39Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a 2.5993 99a 8.0107 2.68
82a 2.8480 99a 8.0107 58.14
85a 3.7688 101a 8.7348 1.42
86a 4.6777 108a 9.6836 2.91
87a 4.7994 109a 9.7173 2.04
93a 5.5558 113a 10.4465 3.08
95a 6.0909 119a 11.0988 1.45
97a 6.3851 122a 11.3546 6.13
97a 6.3851 124a 11.4500 8.37

Final results

Total Energy -2172.14756437 Eh
Final Single Point Energy -2172.1976692
Nuclear Repulsion 2416.48117561 Eh

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