GENERAL INFO

Title: /Principal_dataset/3b 3b-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328872
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H16N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647436
S2 C20 1.648385
H3 C11 1.084204
N4 C23 1.440560
N4 H41 1.028057
N4 H27 1.024600
N4 H28 1.064663
N5 H29 1.071930
N5 H40 1.028410
N5 H30 1.025300
N5 C17 1.436914
O6 C26 1.231498
O7 C16 1.231443
C8 C15 1.508776
C8 H31 1.092828
C8 C12 1.518878
C8 C25 1.505261
C9 C10 1.387836
C9 H32 1.084411
C9 C11 1.386130
C10 C12 1.389062
C10 H33 1.083740
C11 C13 1.387823
C12 C14 1.393658
C13 C14 1.386311
C13 H34 1.084291
C14 H35 1.085754
C15 C16 1.446936
C15 C17 1.348455
C16 N18 1.369394
C17 N19 1.352708
N18 C20 1.358986
N18 H39 1.014884
N19 C20 1.361118
N19 H38 1.015493
N21 C23 1.350169
N21 H37 1.015384
N21 C22 1.362629
C22 N24 1.359049
C23 C25 1.349789
N24 H36 1.015292
N24 C26 1.370485
C25 C26 1.444012

Solvation input

CPCM Dielectric -0.37335651Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 1.5200
C 1.8500

Total SCF energy

Value Units
Total Energy -1855.06717989 Eh
Nuclear Repulsion 2573.05776799 Eh
Electronic Energy -4428.12494787 Eh
One Electron Energy -7604.22770338 Eh
Two Electron Energy 3176.10275551 Eh
Potential Energy -3703.09435074 Eh
Kinetic Energy 1848.02717085 Eh
Virial Ratio 2.00380947

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.54815 -4.14976 0.39839
y -0.60832 -1.17467 -1.78299
z 15.19702 -13.42185 1.77518
μ [Debye] 6.47486

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 -68.173429 0.00 0 0.0000
1 singlet -68.037151 3.71 29909 334.346 1.49E-04 2.23E-02 -3.09E-03 -3.36E-02 4.04E-02
2 singlet -68.036588 3.72 30033 332.971 1.04E-04 3.14E-02 -6.08E-03 1.09E-02 3.37E-02
3 singlet -68.025965 4.01 32365 308.983 2.83E-01 -1.40 8.30E-01 4.71E-01 1.69
4 singlet -68.021297 4.14 33389 299.503 2.68E-02 4.29E-02 5.66E-03 5.12E-01 5.14E-01
5 singlet -68.019700 4.18 33739 296.392 1.30E-03 8.72E-02 -6.80E-02 -2.23E-02 1.12E-01
6 singlet -68.018679 4.21 33964 294.436 1.82E-04 1.32E-02 2.74E-02 -2.90E-02 4.20E-02
7 singlet -68.017014 4.26 34329 291.302 1.09E-02 9.48E-02 1.04E-01 2.91E-01 3.23E-01
8 singlet -68.011492 4.41 35541 281.369 4.29E-02 5.70E-01 2.05E-02 -2.68E-01 6.30E-01
9 singlet -68.009032 4.47 36081 277.157 5.46E-03 -1.18E-01 -1.83E-02 1.88E-01 2.23E-01
10 singlet -68.007679 4.51 36378 274.895 2.39E-03 1.26E-01 -2.62E-02 -7.07E-02 1.47E-01
11 singlet -68.005892 4.56 36770 271.964 1.26E-02 -3.34E-01 3.92E-02 1.11E-03 3.36E-01
12 singlet -68.005652 4.57 36823 271.575 2.08E-04 -4.04E-03 2.44E-02 3.53E-02 4.31E-02
13 singlet -68.002058 4.66 37611 265.879 1.76E-01 -1.21 1.67E-01 2.21E-01 1.24
14 singlet -67.997670 4.78 38575 259.241 2.71E-01 -1.43 2.45E-01 4.63E-01 1.52
15 singlet -67.996205 4.82 38896 257.099 4.08E-02 -5.82E-01 5.50E-04 7.92E-02 5.88E-01
16 singlet -67.992327 4.93 39747 251.593 1.87E-01 -1.20 3.04E-01 -7.90E-02 1.24
17 singlet -67.988761 5.03 40530 246.734 3.72E-01 -4.31E-01 1.69E-01 -1.67 1.73
18 singlet -67.988077 5.04 40680 245.824 1.29E-04 1.24E-02 2.81E-02 1.02E-02 3.24E-02
19 singlet -67.986598 5.08 41005 243.878 2.12E-01 9.17E-01 -2.31E-01 -9.00E-01 1.30
20 singlet -67.985542 5.11 41236 242.507 3.05E-02 4.56E-01 -1.11E-01 1.52E-01 4.93E-01
21 singlet -67.981494 5.22 42125 237.393 8.27E-02 3.96E-02 4.29E-02 -8.02E-01 8.04E-01
22 singlet -67.978556 5.30 42770 233.814 3.18E-02 2.36E-01 -1.37E-01 4.12E-01 4.95E-01
23 singlet -67.976704 5.35 43176 231.612 8.41E-02 -7.04E-01 3.80E-01 -1.36E-03 8.01E-01
24 singlet -67.974766 5.41 43601 229.353 1.09E-02 2.60E-01 -7.64E-02 -9.37E-02 2.87E-01
25 singlet -67.972326 5.47 44137 226.570 8.48E-03 1.50E-01 -1.63E-01 -1.18E-01 2.51E-01
26 singlet -67.971377 5.50 44345 225.506 1.28E-02 -2.43E-01 -1.88E-01 2.23E-02 3.08E-01
27 singlet -67.968300 5.58 45020 222.124 8.59E-04 -5.07E-02 2.05E-02 5.73E-02 7.93E-02
28 singlet -67.967176 5.61 45267 220.912 4.93E-03 -6.77E-03 -5.64E-02 -1.80E-01 1.89E-01
29 singlet -67.966467 5.63 45423 220.157 9.74E-03 -8.87E-02 -9.49E-02 -2.31E-01 2.65E-01
30 singlet -67.964311 5.69 45896 217.886 2.33E-03 8.34E-02 -7.66E-02 -6.24E-02 1.29E-01
31 singlet -67.960849 5.78 46656 214.338 2.41E-02 -4.12E-02 3.45E-02 -4.09E-01 4.12E-01
32 singlet -67.959094 5.83 47041 212.583 1.04E-02 -1.98E-01 1.08E-01 1.49E-01 2.70E-01
33 singlet -67.956031 5.92 47713 209.588 4.00E-03 3.97E-02 -7.29E-02 -1.43E-01 1.66E-01
34 singlet -67.955791 5.92 47766 209.357 4.78E-02 2.99E-01 4.89E-01 2.49E-02 5.74E-01
35 singlet -67.955684 5.93 47789 209.254 5.38E-02 9.82E-02 5.96E-01 7.22E-02 6.09E-01
36 singlet -67.955345 5.93 47864 208.929 7.25E-03 1.16E-01 5.28E-02 1.83E-01 2.23E-01
37 singlet -67.955031 5.94 47933 208.628 3.95E-03 -7.58E-02 1.06E-01 9.99E-02 1.64E-01
38 singlet -67.954847 5.95 47973 208.452 2.12E-02 1.06E-01 5.03E-02 -3.63E-01 3.81E-01
39 singlet -67.953521 5.98 48264 207.196 1.58E-02 1.55E-01 -1.07E-01 2.69E-01 3.29E-01
40 singlet -67.953451 5.99 48279 207.130 1.83E-02 -2.72E-01 -2.16E-02 -2.24E-01 3.53E-01
41 singlet -67.948280 6.13 49414 202.372 3.14E-02 3.41E-01 -2.98E-01 -6.28E-02 4.57E-01
42 singlet -67.947334 6.15 49622 201.525 3.17E-03 1.29E-01 -7.04E-03 6.50E-02 1.45E-01
43 singlet -67.946705 6.17 49760 200.967 2.69E-03 -6.22E-02 -1.17E-01 -1.48E-02 1.33E-01
44 singlet -67.946421 6.18 49822 200.716 5.46E-02 -3.83E-01 3.59E-01 2.90E-01 6.00E-01
45 singlet -67.945838 6.19 49950 200.201 7.59E-03 -9.19E-02 -1.52E-01 -1.35E-01 2.23E-01
46 singlet -67.944353 6.23 50276 198.903 2.28E-02 -5.51E-02 -3.82E-01 2.03E-02 3.87E-01
47 singlet -67.943307 6.26 50506 197.999 2.22E-02 6.84E-02 2.98E-01 2.25E-01 3.80E-01
48 singlet -67.942508 6.28 50681 197.314 6.28E-02 -3.02E-01 4.28E-01 3.64E-01 6.38E-01
49 singlet -67.941614 6.31 50877 196.553 1.59E-01 2.83E-01 -9.69E-01 -1.11E-01 1.01
50 singlet -67.938111 6.40 51646 193.627 2.69E-02 1.34E-01 -3.49E-01 -1.78E-01 4.14E-01
51 singlet -67.937560 6.42 51767 193.175 4.46E-02 -1.80E-01 3.87E-01 3.18E-01 5.33E-01
52 singlet -67.937049 6.43 51879 192.758 1.22E-02 -2.74E-01 -4.82E-02 1.16E-02 2.78E-01
53 singlet -67.936383 6.45 52025 192.216 1.00E-02 1.74E-01 -2.31E-02 -1.80E-01 2.51E-01
54 singlet -67.935156 6.48 52295 191.226 1.93E-02 -4.33E-02 -2.73E-01 -2.12E-01 3.49E-01
55 singlet -67.935045 6.49 52319 191.137 5.10E-02 2.37E-01 -4.68E-01 -2.13E-01 5.66E-01
56 singlet -67.934448 6.50 52450 190.659 5.09E-02 1.01E-02 -5.40E-01 -1.66E-01 5.65E-01
57 singlet -67.933909 6.52 52568 190.230 2.03E-01 -1.91E-01 1.06 3.23E-01 1.13
58 singlet -67.933443 6.53 52671 189.861 1.39E-03 -6.06E-02 -2.46E-02 6.64E-02 9.33E-02
59 singlet -67.932870 6.55 52796 189.409 2.57E-02 -2.91E-01 2.12E-01 -1.74E-01 4.00E-01
60 singlet -67.930768 6.60 53258 187.768 7.34E-03 -3.40E-03 2.01E-01 6.88E-02 2.13E-01
61 singlet -67.929789 6.63 53473 187.014 6.05E-02 2.41E-01 -4.38E-01 -3.49E-01 6.10E-01
62 singlet -67.929516 6.64 53533 186.804 4.39E-02 1.34E-01 -4.99E-01 -5.07E-02 5.19E-01
63 singlet -67.928172 6.67 53828 185.780 5.83E-03 -1.96E-02 -1.73E-01 -7.24E-02 1.88E-01
64 singlet -67.926733 6.71 54143 184.697 4.86E-02 -4.59E-01 1.13E-01 2.67E-01 5.43E-01
65 singlet -67.926581 6.72 54177 184.583 8.12E-02 6.05E-01 -2.76E-01 -2.24E-01 7.02E-01
66 singlet -67.926135 6.73 54275 184.250 1.70E-03 2.10E-02 -9.92E-02 3.42E-03 1.01E-01
67 singlet -67.925856 6.74 54336 184.042 7.48E-03 1.03E-01 -4.25E-02 -1.81E-01 2.12E-01
68 singlet -67.925106 6.76 54500 183.487 1.18E-01 -8.41E-01 7.68E-02 4.69E-02 8.45E-01
69 singlet -67.924478 6.77 54638 183.024 2.46E-02 3.00E-01 1.62E-01 1.77E-01 3.85E-01
70 singlet -67.924050 6.79 54732 182.710 1.32E-04 4.76E-03 -1.07E-02 -2.56E-02 2.81E-02
71 singlet -67.923781 6.79 54791 182.513 7.47E-03 -1.85E-01 -9.79E-02 3.00E-02 2.11E-01
72 singlet -67.922939 6.82 54976 181.900 3.93E-02 -1.77E-01 -1.58E-01 4.22E-01 4.85E-01
73 singlet -67.922099 6.84 55160 181.291 4.53E-02 -4.90E-01 1.08E-01 -1.35E-01 5.20E-01
74 singlet -67.921715 6.85 55245 181.015 4.96E-03 4.09E-02 -4.66E-02 -1.60E-01 1.72E-01
75 singlet -67.921128 6.87 55374 180.594 3.53E-02 1.61E-01 2.94E-01 3.11E-01 4.58E-01
76 singlet -67.918394 6.94 55974 178.658 3.32E-02 1.65E-01 -5.19E-02 4.06E-01 4.42E-01
77 singlet -67.917545 6.96 56160 178.065 4.97E-02 5.14E-01 1.55E-01 -4.61E-02 5.39E-01
78 singlet -67.917124 6.97 56252 177.772 8.18E-02 -6.35E-01 -2.29E-01 -1.48E-01 6.91E-01
79 singlet -67.916841 6.98 56314 177.576 1.97E-02 -2.89E-01 -8.84E-02 -1.53E-01 3.39E-01
80 singlet -67.916500 6.99 56389 177.341 3.35E-02 3.60E-01 1.28E-01 -2.23E-01 4.42E-01
81 singlet -67.915739 7.01 56556 176.817 1.22E-02 1.18E-01 3.98E-02 -2.36E-01 2.67E-01
82 singlet -67.915651 7.01 56576 176.756 1.44E-02 -1.54E-01 2.23E-02 -2.44E-01 2.90E-01
83 singlet -67.915425 7.02 56625 176.601 2.69E-02 3.46E-02 -2.65E-01 -2.92E-01 3.96E-01
84 singlet -67.914380 7.05 56855 175.889 3.10E-02 -8.86E-02 -1.23E-01 -3.95E-01 4.23E-01
85 singlet -67.914146 7.06 56906 175.730 3.78E-01 -3.14E-01 -4.23E-01 -1.38 1.48
86 singlet -67.913782 7.07 56986 175.484 8.26E-03 -7.06E-02 1.24E-01 -1.64E-01 2.18E-01
87 singlet -67.913381 7.08 57074 175.213 6.96E-04 -2.53E-02 -1.74E-02 5.53E-02 6.34E-02
88 singlet -67.913119 7.08 57131 175.038 8.97E-03 6.10E-02 -1.93E-01 -1.03E-01 2.27E-01
89 singlet -67.912094 7.11 57356 174.351 3.28E-03 1.28E-01 2.96E-02 -3.70E-02 1.37E-01
90 singlet -67.911939 7.12 57390 174.248 2.46E-02 1.50E-01 8.63E-02 3.33E-01 3.76E-01
91 singlet -67.911645 7.12 57455 174.052 1.33E-03 6.27E-02 2.64E-02 5.47E-02 8.74E-02
92 singlet -67.911286 7.13 57534 173.813 3.63E-01 4.10E-01 4.16E-01 1.31 1.44
93 singlet -67.910615 7.15 57681 173.370 8.55E-02 1.58E-01 2.52E-01 6.32E-01 6.98E-01
94 singlet -67.909776 7.17 57865 172.818 8.79E-03 -9.91E-02 -1.85E-01 7.53E-02 2.23E-01
95 singlet -67.909460 7.18 57934 172.611 1.39E-01 3.94E-01 1.82E-01 7.78E-01 8.91E-01
96 singlet -67.909120 7.19 58009 172.389 5.40E-02 -5.09E-01 2.72E-03 -2.16E-01 5.53E-01
97 singlet -67.908228 7.22 58205 171.809 1.08E-02 1.58E-01 -1.63E-01 9.70E-02 2.47E-01
98 singlet -67.907624 7.23 58337 171.419 1.58E-02 2.21E-01 1.97E-01 4.06E-02 2.99E-01
99 singlet -67.907096 7.25 58453 171.079 6.08E-02 -5.69E-01 1.13E-01 7.53E-02 5.85E-01
100 singlet -67.906675 7.26 58545 170.809 2.05E-02 -3.37E-01 -1.82E-02 -3.40E-02 3.39E-01
101 singlet -67.906183 7.27 58653 170.495 2.36E-03 -2.18E-02 -1.12E-01 8.43E-03 1.15E-01
102 singlet -67.905945 7.28 58706 170.343 1.34E-02 1.76E-01 1.39E-01 -1.57E-01 2.74E-01
103 singlet -67.905183 7.30 58873 169.859 3.64E-02 -4.09E-01 6.27E-02 1.79E-01 4.51E-01
104 singlet -67.904968 7.31 58920 169.723 1.15E-02 1.72E-01 1.83E-01 -2.63E-02 2.53E-01
105 singlet -67.903151 7.35 59319 168.582 4.21E-02 4.82E-01 3.01E-02 -7.25E-03 4.83E-01
106 singlet -67.902645 7.37 59430 168.267 2.60E-02 -1.58E-01 -6.44E-02 -3.39E-01 3.79E-01
107 singlet -67.902310 7.38 59504 168.059 1.00E-02 1.96E-01 -7.45E-02 -1.05E-01 2.35E-01
108 singlet -67.902057 7.38 59559 167.902 5.59E-03 9.81E-02 -9.14E-02 -1.13E-01 1.75E-01
109 singlet -67.901927 7.39 59588 167.822 3.45E-03 -1.02E-01 -6.74E-02 6.26E-02 1.38E-01
110 singlet -67.901610 7.40 59657 167.626 1.41E-03 3.44E-02 -2.10E-02 7.86E-02 8.83E-02
111 singlet -67.900816 7.42 59832 167.138 6.21E-03 5.97E-02 -1.58E-01 -7.34E-02 1.84E-01
112 singlet -67.900450 7.43 59912 166.914 1.52E-03 -1.60E-02 -8.55E-02 2.86E-02 9.16E-02
113 singlet -67.899968 7.44 60018 166.620 4.58E-02 -3.49E-01 -3.01E-01 -1.95E-01 5.01E-01
114 singlet -67.899249 7.46 60175 166.183 5.36E-03 1.45E-01 -5.79E-02 6.90E-02 1.71E-01
115 singlet -67.899088 7.47 60211 166.085 2.14E-02 2.01E-01 -1.91E-03 -2.76E-01 3.42E-01
116 singlet -67.898515 7.48 60336 165.739 5.42E-03 1.25E-01 -9.15E-02 -7.42E-02 1.72E-01
117 singlet -67.898111 7.49 60425 165.496 1.30E-02 -1.70E-01 1.54E-01 1.35E-01 2.67E-01
118 singlet -67.898025 7.49 60444 165.444 7.63E-02 9.24E-02 6.34E-01 -6.79E-02 6.44E-01
119 singlet -67.897275 7.51 60609 164.995 8.91E-03 9.99E-02 -1.48E-01 -1.28E-01 2.20E-01
120 singlet -67.897057 7.52 60657 164.864 2.92E-03 1.14E-01 -3.91E-02 3.38E-02 1.25E-01
121 singlet -67.896475 7.54 60784 164.518 2.01E-02 1.95E-01 -2.17E-01 -1.54E-01 3.30E-01
122 singlet -67.896342 7.54 60813 164.439 9.01E-03 -6.66E-02 7.20E-02 -1.97E-01 2.20E-01
123 singlet -67.895055 7.57 61096 163.679 1.45E-02 2.60E-01 -7.81E-02 -6.84E-02 2.80E-01
124 singlet -67.894859 7.58 61139 163.564 7.64E-04 -2.59E-02 -4.57E-02 3.66E-02 6.41E-02
125 singlet -67.894787 7.58 61155 163.522 1.56E-03 2.29E-02 -6.92E-02 5.57E-02 9.18E-02
126 singlet -67.894492 7.59 61219 163.349 1.04E-02 2.26E-01 -6.60E-02 1.40E-02 2.36E-01
127 singlet -67.894177 7.60 61288 163.165 4.11E-03 9.97E-02 1.22E-02 1.09E-01 1.48E-01
128 singlet -67.893897 7.61 61350 163.001 3.20E-03 -5.92E-02 1.15E-01 -1.98E-02 1.31E-01
129 singlet -67.893418 7.62 61455 162.722 4.13E-03 -2.19E-02 -1.39E-01 4.61E-02 1.48E-01
130 singlet -67.893375 7.62 61465 162.697 1.28E-02 -2.14E-01 6.89E-02 1.35E-01 2.62E-01
131 singlet -67.893175 7.63 61509 162.581 2.19E-03 7.00E-02 -7.12E-02 -4.20E-02 1.08E-01
132 singlet -67.893036 7.63 61539 162.500 2.88E-03 8.92E-02 -1.84E-02 -8.44E-02 1.24E-01
133 singlet -67.892778 7.64 61596 162.351 2.02E-02 -3.16E-01 -5.14E-02 -7.36E-02 3.29E-01
134 singlet -67.891890 7.66 61790 161.839 8.86E-02 4.18E-01 5.21E-01 1.58E-01 6.87E-01
135 singlet -67.891644 7.67 61844 161.698 2.41E-02 2.02E-01 2.62E-01 -1.37E-01 3.58E-01
136 singlet -67.891323 7.68 61915 161.514 4.28E-03 5.63E-02 3.52E-02 -1.35E-01 1.50E-01
137 singlet -67.891039 7.68 61977 161.351 4.18E-03 -8.48E-02 9.81E-02 7.34E-02 1.49E-01
138 singlet -67.890739 7.69 62043 161.180 5.73E-03 -1.06E-01 5.73E-02 1.25E-01 1.74E-01
139 singlet -67.890504 7.70 62095 161.046 1.09E-02 -7.50E-02 6.12E-02 2.20E-01 2.40E-01
140 singlet -67.890011 7.71 62203 160.766 1.17E-02 1.42E-01 1.78E-01 -1.01E-01 2.49E-01
141 singlet -67.889731 7.72 62264 160.607 8.38E-03 -1.30E-01 1.64E-01 1.10E-02 2.10E-01
142 singlet -67.889273 7.73 62365 160.348 2.25E-02 -5.19E-02 2.39E-01 -2.42E-01 3.45E-01
143 singlet -67.888544 7.75 62525 159.938 2.36E-02 -1.90E-01 2.58E-01 1.46E-01 3.52E-01
144 singlet -67.888396 7.76 62557 159.855 1.96E-02 -1.53E-01 1.24E-01 2.53E-01 3.21E-01
145 singlet -67.888225 7.76 62595 159.759 2.12E-02 3.86E-02 3.31E-01 -2.30E-02 3.34E-01
146 singlet -67.887866 7.77 62674 159.558 2.66E-02 4.12E-02 -4.46E-02 -3.69E-01 3.74E-01
147 singlet -67.887558 7.78 62741 159.386 1.62E-03 7.72E-02 4.61E-02 2.01E-02 9.22E-02
148 singlet -67.887154 7.79 62830 159.161 1.79E-02 -2.62E-01 -1.34E-01 8.38E-02 3.06E-01
149 singlet -67.886888 7.80 62888 159.014 1.49E-02 2.47E-01 -6.95E-02 1.10E-01 2.79E-01
150 singlet -67.886206 7.82 63038 158.637 6.15E-03 -1.62E-01 2.23E-03 -7.50E-02 1.79E-01
151 singlet -67.885944 7.82 63095 158.492 9.31E-04 -3.62E-03 2.15E-02 6.62E-02 6.97E-02
152 singlet -67.885799 7.83 63127 158.412 5.87E-03 1.38E-01 8.89E-02 6.06E-02 1.75E-01
153 singlet -67.884877 7.85 63330 157.906 5.75E-03 1.67E-01 4.24E-02 1.18E-02 1.72E-01
154 singlet -67.884504 7.86 63411 157.702 2.72E-03 4.53E-02 1.49E-02 -1.08E-01 1.18E-01
155 singlet -67.884117 7.87 63496 157.491 8.06E-03 1.29E-01 -9.85E-02 -1.24E-01 2.04E-01
156 singlet -67.883979 7.88 63527 157.416 6.27E-03 -4.22E-02 1.72E-01 3.25E-02 1.80E-01
157 singlet -67.883890 7.88 63546 157.367 3.13E-03 1.07E-01 3.49E-02 5.82E-02 1.27E-01
158 singlet -67.883432 7.89 63647 157.119 2.10E-03 4.76E-02 -6.22E-02 -6.89E-02 1.04E-01
159 singlet -67.883199 7.90 63698 156.993 3.61E-03 8.63E-02 -6.29E-02 -8.51E-02 1.36E-01
160 singlet -67.882809 7.91 63783 156.782 1.81E-02 -1.40E-01 1.04E-01 2.50E-01 3.05E-01
161 singlet -67.882711 7.91 63805 156.729 6.39E-03 1.96E-03 7.50E-02 -1.65E-01 1.81E-01
162 singlet -67.882305 7.92 63894 156.511 1.21E-02 -2.48E-01 2.73E-02 1.60E-02 2.50E-01
163 singlet -67.882180 7.93 63922 156.443 1.28E-02 -2.00E-01 4.87E-03 1.61E-01 2.57E-01
164 singlet -67.881938 7.93 63975 156.313 8.98E-02 -6.01E-01 2.61E-01 1.78E-01 6.79E-01
165 singlet -67.881723 7.94 64022 156.198 1.72E-02 2.40E-01 -1.49E-01 9.41E-02 2.98E-01
166 singlet -67.881557 7.94 64058 156.110 1.02E-02 6.39E-02 -2.38E-02 2.19E-01 2.30E-01
167 singlet -67.881200 7.95 64137 155.919 1.19E-02 2.40E-01 -4.20E-04 6.01E-02 2.48E-01
168 singlet -67.880838 7.96 64216 155.726 2.87E-02 -3.63E-01 2.14E-02 1.23E-01 3.84E-01
169 singlet -67.880212 7.98 64354 155.393 5.36E-03 1.44E-03 -7.70E-02 1.46E-01 1.65E-01
170 singlet -67.879914 7.99 64419 155.236 8.80E-03 1.80E-01 -8.08E-02 -7.58E-02 2.12E-01
171 singlet -67.879705 7.99 64465 155.125 1.54E-02 1.19E-01 2.38E-01 8.73E-02 2.80E-01
172 singlet -67.879319 8.00 64550 154.921 1.10E-02 -1.09E-01 1.20E-01 1.73E-01 2.37E-01
173 singlet -67.879125 8.01 64592 154.820 2.46E-02 -3.24E-01 -1.43E-01 -3.29E-04 3.54E-01
174 singlet -67.878914 8.01 64638 154.709 6.02E-02 -5.46E-01 -3.05E-03 9.23E-02 5.53E-01
175 singlet -67.878271 8.03 64780 154.371 4.52E-02 2.87E-01 -3.82E-01 3.15E-02 4.79E-01
176 singlet -67.878037 8.04 64831 154.249 3.52E-02 1.62E-01 3.68E-01 1.29E-01 4.23E-01
177 singlet -67.877876 8.04 64866 154.165 1.29E-02 -1.32E-01 2.13E-01 4.66E-02 2.55E-01
178 singlet -67.877323 8.06 64987 153.877 1.15E-02 5.82E-02 -1.46E-01 -1.83E-01 2.41E-01
179 singlet -67.877253 8.06 65003 153.841 9.50E-03 2.01E-01 -6.27E-02 -5.89E-02 2.19E-01
180 singlet -67.877124 8.06 65031 153.774 9.13E-03 -1.80E-01 -7.74E-03 1.15E-01 2.14E-01
181 singlet -67.877016 8.07 65055 153.718 5.77E-02 -1.67E-01 4.39E-01 2.66E-01 5.40E-01
182 singlet -67.876716 8.07 65121 153.562 2.00E-02 2.09E-01 -2.07E-01 -1.20E-01 3.18E-01
183 singlet -67.876432 8.08 65183 153.416 6.60E-03 7.93E-02 -1.38E-01 8.87E-02 1.82E-01
184 singlet -67.876163 8.09 65242 153.277 1.97E-02 -4.55E-02 2.88E-01 1.19E-01 3.15E-01
185 singlet -67.875715 8.10 65341 153.046 5.05E-04 -2.45E-02 -2.99E-02 3.23E-02 5.03E-02
186 singlet -67.874922 8.12 65515 152.639 6.29E-02 -3.90E-01 3.87E-01 1.18E-01 5.62E-01
187 singlet -67.874553 8.13 65595 152.451 1.67E-02 -9.63E-02 1.75E-01 2.10E-01 2.90E-01
188 singlet -67.874131 8.14 65688 152.236 4.97E-02 8.01E-02 -4.33E-01 -2.34E-01 4.99E-01
189 singlet -67.873870 8.15 65745 152.103 1.50E-02 2.95E-02 -2.33E-01 -1.39E-01 2.74E-01
190 singlet -67.873629 8.16 65798 151.981 1.70E-02 -1.23E-01 -2.16E-01 1.51E-01 2.92E-01
191 singlet -67.873080 8.17 65919 151.703 2.50E-02 -3.08E-01 -1.68E-01 -3.82E-02 3.53E-01
192 singlet -67.873030 8.17 65930 151.678 1.68E-02 -2.16E-01 -8.93E-02 1.70E-01 2.89E-01
193 singlet -67.872068 8.20 66141 151.194 9.53E-03 3.16E-03 1.41E-01 -1.65E-01 2.17E-01
194 singlet -67.871508 8.22 66264 150.914 1.28E-01 2.88E-01 -6.78E-01 -3.11E-01 8.00E-01
195 singlet -67.871289 8.22 66312 150.804 3.68E-02 -2.21E-01 3.57E-01 7.50E-02 4.27E-01
196 singlet -67.871072 8.23 66359 150.696 2.79E-03 -9.91E-02 -4.19E-02 4.79E-02 1.17E-01
197 singlet -67.870802 8.23 66419 150.562 5.63E-03 -1.57E-01 -1.91E-02 5.40E-02 1.67E-01
198 singlet -67.870643 8.24 66454 150.482 9.11E-03 -1.55E-01 8.75E-02 -1.15E-01 2.12E-01
199 singlet -67.870116 8.25 66569 150.221 4.69E-03 6.98E-02 3.76E-02 1.30E-01 1.52E-01
200 singlet -67.869993 8.26 66596 150.160 2.23E-02 2.25E-01 -2.22E-01 -1.01E-01 3.32E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.71Osc. strength : 1.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2531 97a -2.3842 47.33
94a -7.2531 98a -2.1130 6.25
94a -7.2531 99a -1.7378 18.86
94a -7.2531 100a -1.6546 11.84
95a -7.2276 97a -2.3842 10.72
95a -7.2276 99a -1.7378 2.53

2 singlet∆E (eV): 3.72Osc. strength : 1.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2531 97a -2.3842 9.91
94a -7.2531 99a -1.7378 1.76
95a -7.2276 97a -2.3842 43.87
95a -7.2276 98a -2.1130 11.33
95a -7.2276 99a -1.7378 3.01
95a -7.2276 100a -1.6546 28.19

3 singlet∆E (eV): 4.01Osc. strength : 2.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3429 98a -2.1130 5
96a -7.1317 97a -2.3842 86.88
96a -7.1317 99a -1.7378 2.09

4 singlet∆E (eV): 4.14Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3429 97a -2.3842 43.66
93a -7.3429 99a -1.7378 4.64
96a -7.1317 98a -2.1130 43.39
96a -7.1317 100a -1.6546 1.83

5 singlet∆E (eV): 4.18Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 97a -2.3842 1.22
94a -7.2531 97a -2.3842 13.49
94a -7.2531 98a -2.1130 20.96
94a -7.2531 99a -1.7378 40.13
94a -7.2531 100a -1.6546 7.51
95a -7.2276 97a -2.3842 1.46
95a -7.2276 98a -2.1130 2.02
95a -7.2276 99a -1.7378 3.89
96a -7.1317 98a -2.1130 6.07

6 singlet∆E (eV): 4.21Osc. strength : 1.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2531 98a -2.1130 1.04
94a -7.2531 99a -1.7378 1.97
94a -7.2531 100a -1.6546 2.2
95a -7.2276 97a -2.3842 8.8
95a -7.2276 98a -2.1130 31.23
95a -7.2276 99a -1.7378 16.63
95a -7.2276 100a -1.6546 34.78
96a -7.1317 98a -2.1130 1.03

7 singlet∆E (eV): 4.26Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 97a -2.3842 10.69
93a -7.3429 97a -2.3842 37.25
93a -7.3429 98a -2.1130 4.38
94a -7.2531 98a -2.1130 4.25
94a -7.2531 99a -1.7378 2.24
96a -7.1317 97a -2.3842 1.73
96a -7.1317 98a -2.1130 34

8 singlet∆E (eV): 4.41Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 97a -2.3842 1.87
92a -7.6303 97a -2.3842 5.59
92a -7.6303 98a -2.1130 1
93a -7.3429 97a -2.3842 3
93a -7.3429 98a -2.1130 75.58
94a -7.2531 97a -2.3842 1.29
94a -7.2531 98a -2.1130 2.59
96a -7.1317 97a -2.3842 4.44
96a -7.1317 99a -1.7378 1.27

9 singlet∆E (eV): 4.47Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 97a -2.3842 1.23
92a -7.6303 97a -2.3842 72.9
93a -7.3429 97a -2.3842 5.86
93a -7.3429 98a -2.1130 3.64
94a -7.2531 98a -2.1130 1.48
96a -7.1317 98a -2.1130 9.82

10 singlet∆E (eV): 4.51Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2531 97a -2.3842 3.96
94a -7.2531 98a -2.1130 2.76
95a -7.2276 97a -2.3842 30.92
95a -7.2276 98a -2.1130 51.12
95a -7.2276 99a -1.7378 2.04
95a -7.2276 100a -1.6546 7.09

11 singlet∆E (eV): 4.56Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 97a -2.3842 37.36
92a -7.6303 97a -2.3842 2.32
92a -7.6303 98a -2.1130 4.13
93a -7.3429 98a -2.1130 3.71
94a -7.2531 97a -2.3842 10.54
94a -7.2531 98a -2.1130 30.47
94a -7.2531 99a -1.7378 3.82
95a -7.2276 97a -2.3842 1.23
95a -7.2276 98a -2.1130 1.26

12 singlet∆E (eV): 4.57Osc. strength : 2.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 97a -2.3842 53.01
92a -7.6303 97a -2.3842 2.11
94a -7.2531 97a -2.3842 9
94a -7.2531 98a -2.1130 27.61
94a -7.2531 99a -1.7378 2.58
95a -7.2276 98a -2.1130 1.32

13 singlet∆E (eV): 4.66Osc. strength : 1.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 97a -2.3842 4.29
92a -7.6303 98a -2.1130 66.2
94a -7.2531 98a -2.1130 1
96a -7.1317 97a -2.3842 1.99
96a -7.1317 99a -1.7378 19.73
96a -7.1317 100a -1.6546 1.17

14 singlet∆E (eV): 4.78Osc. strength : 2.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 98a -2.1130 19.13
92a -7.6303 98a -2.1130 23.21
93a -7.3429 98a -2.1130 2.1
96a -7.1317 99a -1.7378 51.05

15 singlet∆E (eV): 4.82Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 98a -2.1130 77.23
92a -7.6303 98a -2.1130 1.57
96a -7.1317 99a -1.7378 17.58

16 singlet∆E (eV): 4.93Osc. strength : 1.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 98a -2.1130 1.15
92a -7.6303 99a -1.7378 1.22
93a -7.3429 99a -1.7378 35.03
93a -7.3429 100a -1.6546 1.54
96a -7.1317 99a -1.7378 1.31
96a -7.1317 100a -1.6546 55.05

17 singlet∆E (eV): 5.03Osc. strength : 3.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 99a -1.7378 5.32
92a -7.6303 100a -1.6546 1.11
93a -7.3429 97a -2.3842 3.65
93a -7.3429 99a -1.7378 43.48
93a -7.3429 100a -1.6546 7.34
94a -7.2531 99a -1.7378 2.26
94a -7.2531 100a -1.6546 1.65
96a -7.1317 99a -1.7378 1.26
96a -7.1317 100a -1.6546 24.92

18 singlet∆E (eV): 5.04Osc. strength : 1.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2531 99a -1.7378 5.74
94a -7.2531 100a -1.6546 1.72
95a -7.2276 99a -1.7378 67.66
95a -7.2276 100a -1.6546 22.48

19 singlet∆E (eV): 5.08Osc. strength : 2.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 99a -1.7378 1.37
93a -7.3429 99a -1.7378 2.31
93a -7.3429 100a -1.6546 70.97
94a -7.2531 100a -1.6546 10.24
96a -7.1317 100a -1.6546 8.49

20 singlet∆E (eV): 5.11Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3429 99a -1.7378 1.92
93a -7.3429 100a -1.6546 12.47
94a -7.2531 99a -1.7378 17.58
94a -7.2531 100a -1.6546 59.43
95a -7.2276 100a -1.6546 4.9

21 singlet∆E (eV): 5.22Osc. strength : 8.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 99a -1.7378 3.01
92a -7.6303 97a -2.3842 1.38
92a -7.6303 99a -1.7378 82.73
93a -7.3429 99a -1.7378 4.44

22 singlet∆E (eV): 5.30Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 99a -1.7378 82.39
91a -7.7058 101a -0.7877 1.53
92a -7.6303 99a -1.7378 1.72
92a -7.6303 100a -1.6546 4.53
92a -7.6303 101a -0.7877 2.25

23 singlet∆E (eV): 5.35Osc. strength : 8.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6503 97a -2.3842 4.58
91a -7.7058 99a -1.7378 6.24
92a -7.6303 100a -1.6546 85.18

24 singlet∆E (eV): 5.41Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 99a -1.7378 4.25
91a -7.7058 100a -1.6546 50.01
91a -7.7058 101a -0.7877 10.01
91a -7.7058 102a -0.6144 5.92
92a -7.6303 99a -1.7378 1.89
92a -7.6303 101a -0.7877 9.09
92a -7.6303 102a -0.6144 5.34
93a -7.3429 101a -0.7877 1.26
93a -7.3429 102a -0.6144 4.8
96a -7.1317 101a -0.7877 1.42

25 singlet∆E (eV): 5.47Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 99a -1.7378 1.88
91a -7.7058 100a -1.6546 47.61
91a -7.7058 101a -0.7877 13.06
91a -7.7058 102a -0.6144 8.04
92a -7.6303 101a -0.7877 9.03
92a -7.6303 102a -0.6144 5.59
93a -7.3429 102a -0.6144 5.94
96a -7.1317 101a -0.7877 1.74
96a -7.1317 102a -0.6144 2.55

26 singlet∆E (eV): 5.50Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 98a -2.1130 1.39
88a -9.4147 97a -2.3842 1.38
88a -9.4147 98a -2.1130 1.54
89a -8.8506 98a -2.1130 1.77
90a -8.6503 97a -2.3842 79.74
92a -7.6303 100a -1.6546 3.76
93a -7.3429 100a -1.6546 1.58

27 singlet∆E (eV): 5.58Osc. strength : 8.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 97a -2.3842 1.7
87a -9.4894 98a -2.1130 6.52
88a -9.4147 97a -2.3842 28.18
88a -9.4147 98a -2.1130 33.09
88a -9.4147 99a -1.7378 7.18
88a -9.4147 100a -1.6546 4.66
89a -8.8506 97a -2.3842 6.59
90a -8.6503 97a -2.3842 2.77
90a -8.6503 98a -2.1130 3.4

28 singlet∆E (eV): 5.61Osc. strength : 4.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 97a -2.3842 30.6
87a -9.4894 98a -2.1130 17.24
87a -9.4894 99a -1.7378 10.43
88a -9.4147 97a -2.3842 1.74
88a -9.4147 98a -2.1130 12.84
89a -8.8506 97a -2.3842 20.85

29 singlet∆E (eV): 5.63Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 97a -2.3842 6.8
87a -9.4894 98a -2.1130 9.44
87a -9.4894 99a -1.7378 2.18
88a -9.4147 97a -2.3842 6.64
88a -9.4147 99a -1.7378 1.74
89a -8.8506 97a -2.3842 59.3
89a -8.8506 98a -2.1130 1.09
90a -8.6503 97a -2.3842 1.49
90a -8.6503 98a -2.1130 5.33

30 singlet∆E (eV): 5.69Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6503 101a -0.7877 1.09
92a -7.6303 101a -0.7877 1.54
96a -7.1317 101a -0.7877 93.19

31 singlet∆E (eV): 5.78Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4147 98a -2.1130 1.31
89a -8.8506 97a -2.3842 4.85
89a -8.8506 99a -1.7378 1.77
90a -8.6503 98a -2.1130 81.7
90a -8.6503 100a -1.6546 1.37

32 singlet∆E (eV): 5.83Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3429 102a -0.6144 2.13
93a -7.3429 104a -0.1638 5.92
96a -7.1317 102a -0.6144 48.24
96a -7.1317 103a -0.4346 35.1

33 singlet∆E (eV): 5.92Osc. strength : 4.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 98a -2.1130 5.3
93a -7.3429 101a -0.7877 1.11
94a -7.2531 101a -0.7877 1.78
94a -7.2531 102a -0.6144 4.39
94a -7.2531 103a -0.4346 8.48
94a -7.2531 104a -0.1638 12.19
94a -7.2531 105a 0.0683 1.07
94a -7.2531 106a 0.0861 3.35
95a -7.2276 101a -0.7877 7.29
95a -7.2276 102a -0.6144 9.92

34 singlet∆E (eV): 5.92Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 98a -2.1130 18.76
94a -7.2531 101a -0.7877 2.22
94a -7.2531 102a -0.6144 8.41
94a -7.2531 103a -0.4346 19.5
94a -7.2531 104a -0.1638 1.12
94a -7.2531 106a 0.0861 3.49
95a -7.2276 102a -0.6144 3.2
95a -7.2276 103a -0.4346 11.85
95a -7.2276 104a -0.1638 19.38
95a -7.2276 105a 0.0683 4.43

35 singlet∆E (eV): 5.93Osc. strength : 5.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 98a -2.1130 49.36
89a -8.8506 99a -1.7378 1.45
89a -8.8506 100a -1.6546 3.22
90a -8.6503 99a -1.7378 10.58
94a -7.2531 101a -0.7877 2.52
94a -7.2531 102a -0.6144 4.84
94a -7.2531 103a -0.4346 12.01
94a -7.2531 104a -0.1638 3.11
94a -7.2531 106a 0.0861 2.93
95a -7.2276 104a -0.1638 1.91

36 singlet∆E (eV): 5.93Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 98a -2.1130 1.28
93a -7.3429 101a -0.7877 7.84
95a -7.2276 101a -0.7877 78.02
95a -7.2276 103a -0.4346 2.96
96a -7.1317 102a -0.6144 1.95
96a -7.1317 103a -0.4346 1.61

37 singlet∆E (eV): 5.94Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 102a -0.6144 1.51
93a -7.3429 101a -0.7877 58.58
94a -7.2531 101a -0.7877 3.33
95a -7.2276 101a -0.7877 12.37
96a -7.1317 102a -0.6144 11.95
96a -7.1317 103a -0.4346 6.86

38 singlet∆E (eV): 5.95Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 101a -0.7877 1.25
93a -7.3429 101a -0.7877 13.68
93a -7.3429 102a -0.6144 10.31
93a -7.3429 103a -0.4346 5.32
96a -7.1317 102a -0.6144 18.87
96a -7.1317 103a -0.4346 28.58
96a -7.1317 104a -0.1638 12.88
96a -7.1317 105a 0.0683 1.69

39 singlet∆E (eV): 5.98Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3429 101a -0.7877 6.85
93a -7.3429 102a -0.6144 3.23
93a -7.3429 103a -0.4346 15.45
93a -7.3429 106a 0.0861 1.17
94a -7.2531 101a -0.7877 48.17
96a -7.1317 102a -0.6144 2.93
96a -7.1317 103a -0.4346 3.65
96a -7.1317 104a -0.1638 10.96

40 singlet∆E (eV): 5.99Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 102a -0.6144 1.79
93a -7.3429 102a -0.6144 2.18
93a -7.3429 103a -0.4346 18.1
93a -7.3429 104a -0.1638 1.12
93a -7.3429 106a 0.0861 1.28
94a -7.2531 101a -0.7877 39.45
94a -7.2531 103a -0.4346 3.65
94a -7.2531 104a -0.1638 1.11
96a -7.1317 102a -0.6144 6.05
96a -7.1317 103a -0.4346 5.38

41 singlet∆E (eV): 6.13Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 97a -2.3842 8.17
87a -9.4894 98a -2.1130 4.23
87a -9.4894 100a -1.6546 1.59
88a -9.4147 97a -2.3842 48.83
88a -9.4147 98a -2.1130 15.52
88a -9.4147 99a -1.7378 3.34
88a -9.4147 100a -1.6546 7.74
89a -8.8506 99a -1.7378 1.6
90a -8.6503 99a -1.7378 2.14
90a -8.6503 100a -1.6546 2.78

42 singlet∆E (eV): 6.15Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2531 102a -0.6144 2.17
95a -7.2276 102a -0.6144 79.82
95a -7.2276 103a -0.4346 11.36
95a -7.2276 104a -0.1638 1.06

43 singlet∆E (eV): 6.17Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2531 102a -0.6144 75.91
94a -7.2531 103a -0.4346 13.17
94a -7.2531 106a 0.0861 1.67
95a -7.2276 102a -0.6144 3.48

44 singlet∆E (eV): 6.18Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 97a -2.3842 30.22
87a -9.4894 98a -2.1130 15.8
87a -9.4894 99a -1.7378 7.04
87a -9.4894 100a -1.6546 2.32
88a -9.4147 97a -2.3842 3.25
88a -9.4147 98a -2.1130 3.11
88a -9.4147 99a -1.7378 2.21
89a -8.8506 99a -1.7378 4.32
90a -8.6503 99a -1.7378 9.85
90a -8.6503 100a -1.6546 7.03

45 singlet∆E (eV): 6.19Osc. strength : 7.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 97a -2.3842 5.09
87a -9.4894 98a -2.1130 2.43
87a -9.4894 99a -1.7378 1.02
91a -7.7058 101a -0.7877 1.46
91a -7.7058 102a -0.6144 8.92
92a -7.6303 101a -0.7877 12.86
92a -7.6303 103a -0.4346 1.91
93a -7.3429 102a -0.6144 49.36
93a -7.3429 103a -0.4346 3.17
96a -7.1317 104a -0.1638 5.13

46 singlet∆E (eV): 6.23Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4147 97a -2.3842 1.09
90a -8.6503 99a -1.7378 3.89
90a -8.6503 100a -1.6546 1.93
91a -7.7058 101a -0.7877 21.42
91a -7.7058 102a -0.6144 4.33
92a -7.6303 101a -0.7877 19.09
92a -7.6303 102a -0.6144 27.05
93a -7.3429 102a -0.6144 8.67
93a -7.3429 103a -0.4346 4.19
94a -7.2531 102a -0.6144 1.2

47 singlet∆E (eV): 6.26Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 97a -2.3842 8.79
87a -9.4894 98a -2.1130 3.07
87a -9.4894 99a -1.7378 1.26
90a -8.6503 99a -1.7378 16.49
90a -8.6503 100a -1.6546 22.17
92a -7.6303 103a -0.4346 7.13
93a -7.3429 103a -0.4346 9.54
94a -7.2531 103a -0.4346 1.05
96a -7.1317 103a -0.4346 2.07
96a -7.1317 104a -0.1638 8.82

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 97a -2.3842 2.07
89a -8.8506 98a -2.1130 1.16
89a -8.8506 100a -1.6546 1.35
90a -8.6503 99a -1.7378 22.37
90a -8.6503 100a -1.6546 9.98
91a -7.7058 101a -0.7877 3.14
91a -7.7058 102a -0.6144 2.24
92a -7.6303 101a -0.7877 2.53
92a -7.6303 103a -0.4346 8.31
93a -7.3429 103a -0.4346 14.69

49 singlet∆E (eV): 6.31Osc. strength : 1.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.4147 97a -2.3842 2.88
89a -8.8506 98a -2.1130 3.75
89a -8.8506 99a -1.7378 5.47
89a -8.8506 100a -1.6546 3.43
90a -8.6503 98a -2.1130 1.15
90a -8.6503 99a -1.7378 24.18
90a -8.6503 100a -1.6546 38.36
92a -7.6303 101a -0.7877 1.03
92a -7.6303 102a -0.6144 4.25
93a -7.3429 103a -0.4346 1.6

50 singlet∆E (eV): 6.40Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 99a -1.7378 15.82
90a -8.6503 100a -1.6546 1.45
92a -7.6303 102a -0.6144 1.24
92a -7.6303 103a -0.4346 13.69
92a -7.6303 105a 0.0683 1.61
93a -7.3429 104a -0.1638 13.97
93a -7.3429 106a 0.0861 5.81
94a -7.2531 103a -0.4346 1.69
94a -7.2531 104a -0.1638 1.67
94a -7.2531 106a 0.0861 1.71

51 singlet∆E (eV): 6.42Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 97a -2.3842 1.75
88a -9.4147 98a -2.1130 1.58
89a -8.8506 98a -2.1130 1.09
89a -8.8506 99a -1.7378 52.28
89a -8.8506 100a -1.6546 1.81
90a -8.6503 100a -1.6546 6.57
91a -7.7058 103a -0.4346 2.24
92a -7.6303 103a -0.4346 3.76
93a -7.3429 103a -0.4346 1.06
93a -7.3429 104a -0.1638 4.05

52 singlet∆E (eV): 6.43Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 99a -1.7378 3.56
94a -7.2531 103a -0.4346 5.82
94a -7.2531 104a -0.1638 2.05
95a -7.2276 102a -0.6144 1.07
95a -7.2276 103a -0.4346 36.02
95a -7.2276 104a -0.1638 36.76
95a -7.2276 105a 0.0683 2.34
95a -7.2276 106a 0.0861 1.89
95a -7.2276 109a 0.5497 2.74

53 singlet∆E (eV): 6.45Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 99a -1.7378 1.27
89a -8.8506 100a -1.6546 1.86
91a -7.7058 102a -0.6144 2.42
91a -7.7058 103a -0.4346 17.52
91a -7.7058 105a 0.0683 2.2
91a -7.7058 106a 0.0861 1.54
92a -7.6303 102a -0.6144 1.12
92a -7.6303 103a -0.4346 16.74
92a -7.6303 104a -0.1638 1.06
92a -7.6303 106a 0.0861 1.3

54 singlet∆E (eV): 6.48Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 100a -1.6546 5.84
91a -7.7058 102a -0.6144 4.29
91a -7.7058 103a -0.4346 39.17
91a -7.7058 104a -0.1638 1.22
91a -7.7058 105a 0.0683 3.57
91a -7.7058 106a 0.0861 3.48
92a -7.6303 103a -0.4346 1.08
93a -7.3429 103a -0.4346 4.38
93a -7.3429 105a 0.0683 1.41
94a -7.2531 103a -0.4346 3.38

55 singlet∆E (eV): 6.49Osc. strength : 5.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 99a -1.7378 4.27
88a -9.4147 97a -2.3842 1.01
88a -9.4147 98a -2.1130 10.42
88a -9.4147 99a -1.7378 4
88a -9.4147 100a -1.6546 14.55
89a -8.8506 100a -1.6546 18.81
91a -7.7058 103a -0.4346 3.57
92a -7.6303 103a -0.4346 1.1
93a -7.3429 103a -0.4346 1.16
94a -7.2531 103a -0.4346 5.26

56 singlet∆E (eV): 6.50Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 99a -1.7378 5.7
88a -9.4147 98a -2.1130 9.18
88a -9.4147 99a -1.7378 3.65
88a -9.4147 100a -1.6546 16.57
89a -8.8506 99a -1.7378 4.43
92a -7.6303 103a -0.4346 1.05
94a -7.2531 103a -0.4346 16.42
94a -7.2531 104a -0.1638 16.52
94a -7.2531 106a 0.0861 7.77
94a -7.2531 108a 0.4582 2.16

57 singlet∆E (eV): 6.52Osc. strength : 2.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 99a -1.7378 3.67
88a -9.4147 98a -2.1130 4.89
88a -9.4147 99a -1.7378 2.37
88a -9.4147 100a -1.6546 11.14
89a -8.8506 98a -2.1130 2.61
89a -8.8506 100a -1.6546 48.39
90a -8.6503 97a -2.3842 1.07
93a -7.3429 104a -0.1638 1.14
94a -7.2531 103a -0.4346 3.34
94a -7.2531 104a -0.1638 5.07

58 singlet∆E (eV): 6.53Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 98a -2.1130 33.91
87a -9.4894 99a -1.7378 34.4
87a -9.4894 100a -1.6546 9.31
88a -9.4147 99a -1.7378 17.21

59 singlet∆E (eV): 6.55Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 100a -1.6546 3.01
91a -7.7058 103a -0.4346 3.86
92a -7.6303 103a -0.4346 7.08
92a -7.6303 106a 0.0861 1.09
93a -7.3429 103a -0.4346 1.73
93a -7.3429 104a -0.1638 15
93a -7.3429 105a 0.0683 1.28
93a -7.3429 106a 0.0861 1.86
93a -7.3429 107a 0.3657 2.41
96a -7.1317 103a -0.4346 1.92

60 singlet∆E (eV): 6.60Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 103a -0.4346 1.85
92a -7.6303 102a -0.6144 1.08
92a -7.6303 103a -0.4346 7.69
93a -7.3429 103a -0.4346 1.14
93a -7.3429 104a -0.1638 24.53
93a -7.3429 105a 0.0683 1.58
93a -7.3429 106a 0.0861 3.04
94a -7.2531 104a -0.1638 11.08
94a -7.2531 105a 0.0683 2.63
94a -7.2531 106a 0.0861 8.4

61 singlet∆E (eV): 6.63Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 103a -0.4346 2.23
93a -7.3429 104a -0.1638 10.24
93a -7.3429 105a 0.0683 3.81
93a -7.3429 106a 0.0861 1.39
94a -7.2531 104a -0.1638 20.2
94a -7.2531 105a 0.0683 9.63
94a -7.2531 106a 0.0861 21.91
94a -7.2531 107a 0.3657 1.64
94a -7.2531 109a 0.5497 3.08
95a -7.2276 104a -0.1638 1.22

62 singlet∆E (eV): 6.64Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 100a -1.6546 1.82
93a -7.3429 106a 0.0861 2.69
94a -7.2531 104a -0.1638 1.39
94a -7.2531 105a 0.0683 3.22
94a -7.2531 107a 0.3657 1.08
95a -7.2276 104a -0.1638 5.73
95a -7.2276 105a 0.0683 32.35
95a -7.2276 107a 0.3657 19.73
95a -7.2276 108a 0.4582 1.33
95a -7.2276 111a 0.7285 7.63

63 singlet∆E (eV): 6.67Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 103a -0.4346 1.25
93a -7.3429 104a -0.1638 1.86
93a -7.3429 105a 0.0683 6.59
93a -7.3429 106a 0.0861 21.49
93a -7.3429 111a 0.7285 1.2
95a -7.2276 105a 0.0683 2.24
95a -7.2276 107a 0.3657 1.08
95a -7.2276 111a 0.7285 1.36
95a -7.2276 112a 0.7364 1.7
96a -7.1317 104a -0.1638 1.28

64 singlet∆E (eV): 6.71Osc. strength : 4.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 97a -2.3842 10.64
91a -7.7058 101a -0.7877 2.38
91a -7.7058 104a -0.1638 2.08
92a -7.6303 102a -0.6144 2.7
92a -7.6303 104a -0.1638 3.02
93a -7.3429 105a 0.0683 1.01
93a -7.3429 106a 0.0861 1.07
94a -7.2531 104a -0.1638 2.76
94a -7.2531 106a 0.0861 3.52
94a -7.2531 108a 0.4582 2.9

65 singlet∆E (eV): 6.72Osc. strength : 8.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 97a -2.3842 33.61
91a -7.7058 101a -0.7877 5.1
91a -7.7058 104a -0.1638 4.7
92a -7.6303 102a -0.6144 6.01
92a -7.6303 104a -0.1638 2.04
93a -7.3429 105a 0.0683 2.17
94a -7.2531 106a 0.0861 1.41
94a -7.2531 108a 0.4582 1.08
94a -7.2531 109a 0.5497 1.43
94a -7.2531 110a 0.5977 2.89

66 singlet∆E (eV): 6.73Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 97a -2.3842 1.16
94a -7.2531 111a 0.7285 1.78
94a -7.2531 112a 0.7364 2.26
95a -7.2276 104a -0.1638 5.99
95a -7.2276 105a 0.0683 16.59
95a -7.2276 106a 0.0861 5.1
95a -7.2276 110a 0.5977 2.96
95a -7.2276 111a 0.7285 27.61
95a -7.2276 112a 0.7364 26.1
95a -7.2276 115a 1.0034 1.09

67 singlet∆E (eV): 6.74Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 97a -2.3842 33.31
92a -7.6303 104a -0.1638 1.91
93a -7.3429 104a -0.1638 1.54
93a -7.3429 105a 0.0683 11.82
93a -7.3429 106a 0.0861 7.06
93a -7.3429 108a 0.4582 4.69
93a -7.3429 109a 0.5497 1.17
93a -7.3429 110a 0.5977 1.42
93a -7.3429 111a 0.7285 1.6
93a -7.3429 112a 0.7364 2.71

68 singlet∆E (eV): 6.76Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 97a -2.3842 14.34
91a -7.7058 101a -0.7877 6.77
91a -7.7058 102a -0.6144 1.38
91a -7.7058 104a -0.1638 11.69
91a -7.7058 105a 0.0683 1.49
92a -7.6303 102a -0.6144 6.62
92a -7.6303 103a -0.4346 1.39
92a -7.6303 104a -0.1638 16.44
92a -7.6303 105a 0.0683 1.5
93a -7.3429 106a 0.0861 3.02

69 singlet∆E (eV): 6.77Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 97a -2.3842 3.04
91a -7.7058 101a -0.7877 1.11
91a -7.7058 102a -0.6144 1.44
91a -7.7058 104a -0.1638 7.23
92a -7.6303 102a -0.6144 1.42
92a -7.6303 104a -0.1638 12.73
93a -7.3429 105a 0.0683 7.66
93a -7.3429 111a 0.7285 4.13
94a -7.2531 105a 0.0683 3.23
94a -7.2531 106a 0.0861 1.53

70 singlet∆E (eV): 6.79Osc. strength : 1.32E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 105a 0.0683 1.42
94a -7.2531 104a -0.1638 2.01
94a -7.2531 105a 0.0683 30.13
94a -7.2531 108a 0.4582 5.63
94a -7.2531 109a 0.5497 1.66
94a -7.2531 111a 0.7285 3.67
94a -7.2531 112a 0.7364 1.64
95a -7.2276 105a 0.0683 1.6
95a -7.2276 106a 0.0861 30.88
95a -7.2276 107a 0.3657 1.76

71 singlet∆E (eV): 6.79Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 104a -0.1638 1.37
92a -7.6303 105a 0.0683 1.7
93a -7.3429 105a 0.0683 2.78
93a -7.3429 106a 0.0861 1.31
93a -7.3429 111a 0.7285 1.09
94a -7.2531 105a 0.0683 14.45
94a -7.2531 106a 0.0861 12.92
94a -7.2531 108a 0.4582 1.73
94a -7.2531 112a 0.7364 2.21
95a -7.2276 104a -0.1638 2.64

72 singlet∆E (eV): 6.82Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 102a -0.6144 1.24
91a -7.7058 104a -0.1638 4.52
92a -7.6303 103a -0.4346 5.6
92a -7.6303 104a -0.1638 7.04
92a -7.6303 105a 0.0683 2.09
92a -7.6303 112a 0.7364 2.44
93a -7.3429 105a 0.0683 3.07
93a -7.3429 106a 0.0861 9.8
93a -7.3429 108a 0.4582 1.34
93a -7.3429 112a 0.7364 7.47

73 singlet∆E (eV): 6.84Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 104a -0.1638 3.66
92a -7.6303 104a -0.1638 27
92a -7.6303 105a 0.0683 3.09
92a -7.6303 106a 0.0861 2.13
93a -7.3429 105a 0.0683 21.31
93a -7.3429 106a 0.0861 2.18
93a -7.3429 109a 0.5497 3.35
93a -7.3429 111a 0.7285 6.92
93a -7.3429 112a 0.7364 2.83
96a -7.1317 110a 0.5977 3.03

74 singlet∆E (eV): 6.85Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 102a -0.6144 1.16
91a -7.7058 105a 0.0683 1.73
92a -7.6303 105a 0.0683 15.34
93a -7.3429 106a 0.0861 7
93a -7.3429 107a 0.3657 6.16
93a -7.3429 111a 0.7285 4.14
93a -7.3429 112a 0.7364 1.48
94a -7.2531 105a 0.0683 4.04
96a -7.1317 105a 0.0683 7.49
96a -7.1317 107a 0.3657 21.34

75 singlet∆E (eV): 6.87Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 97a -2.3842 86.34
86a -9.9040 98a -2.1130 2.36
91a -7.7058 102a -0.6144 1.37
91a -7.7058 104a -0.1638 3.33

76 singlet∆E (eV): 6.94Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 103a -0.4346 2.15
92a -7.6303 105a 0.0683 7.29
92a -7.6303 106a 0.0861 17.11
93a -7.3429 105a 0.0683 1.78
93a -7.3429 106a 0.0861 5.83
93a -7.3429 108a 0.4582 1.9
93a -7.3429 109a 0.5497 1.03
93a -7.3429 111a 0.7285 1.22
93a -7.3429 112a 0.7364 3.34
96a -7.1317 105a 0.0683 1.43

77 singlet∆E (eV): 6.96Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 97a -2.3842 1.04
86a -9.9040 98a -2.1130 4.71
91a -7.7058 101a -0.7877 1.88
91a -7.7058 103a -0.4346 1.03
91a -7.7058 104a -0.1638 1.4
91a -7.7058 106a 0.0861 4.87
92a -7.6303 102a -0.6144 1.6
92a -7.6303 103a -0.4346 2.08
92a -7.6303 104a -0.1638 9.69
92a -7.6303 106a 0.0861 3.13

78 singlet∆E (eV): 6.97Osc. strength : 8.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 97a -2.3842 3.1
86a -9.9040 98a -2.1130 16.96
88a -9.4147 99a -1.7378 1.67
88a -9.4147 100a -1.6546 1.05
91a -7.7058 101a -0.7877 3.44
91a -7.7058 102a -0.6144 1.01
91a -7.7058 103a -0.4346 1.46
91a -7.7058 104a -0.1638 24.85
91a -7.7058 106a 0.0861 9.17
91a -7.7058 108a 0.4582 1.57

79 singlet∆E (eV): 6.98Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 99a -1.7378 13.91
87a -9.4894 100a -1.6546 2.37
88a -9.4147 99a -1.7378 46.11
88a -9.4147 100a -1.6546 30.32
91a -7.7058 104a -0.1638 1.11
91a -7.7058 106a 0.0861 1.05

80 singlet∆E (eV): 6.99Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 98a -2.1130 70.57
91a -7.7058 101a -0.7877 1.43
91a -7.7058 103a -0.4346 1.77
91a -7.7058 104a -0.1638 7.55
91a -7.7058 106a 0.0861 6.33
92a -7.6303 102a -0.6144 1.99

81 singlet∆E (eV): 7.01Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 103a -0.4346 3.55
91a -7.7058 104a -0.1638 6.11
91a -7.7058 105a 0.0683 32.67
91a -7.7058 106a 0.0861 3.65
91a -7.7058 107a 0.3657 1.75
91a -7.7058 109a 0.5497 1.6
92a -7.6303 104a -0.1638 2.43
92a -7.6303 105a 0.0683 2.81
92a -7.6303 106a 0.0861 1.14
94a -7.2531 104a -0.1638 1.36

82 singlet∆E (eV): 7.01Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3429 108a 0.4582 1.99
94a -7.2531 105a 0.0683 3.1
94a -7.2531 107a 0.3657 1.95
95a -7.2276 105a 0.0683 13.84
95a -7.2276 106a 0.0861 7.61
95a -7.2276 107a 0.3657 39.36
95a -7.2276 108a 0.4582 1.46
95a -7.2276 109a 0.5497 7.38
95a -7.2276 110a 0.5977 5.14
95a -7.2276 114a 0.8782 2.16

83 singlet∆E (eV): 7.02Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 103a -0.4346 3.39
91a -7.7058 104a -0.1638 1.53
91a -7.7058 105a 0.0683 19.07
91a -7.7058 106a 0.0861 2.85
92a -7.6303 105a 0.0683 2.23
92a -7.6303 106a 0.0861 1.19
94a -7.2531 104a -0.1638 1.78
94a -7.2531 105a 0.0683 5.55
94a -7.2531 106a 0.0861 1.1
94a -7.2531 107a 0.3657 2.12

84 singlet∆E (eV): 7.05Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6503 101a -0.7877 6.72
91a -7.7058 102a -0.6144 1.83
92a -7.6303 101a -0.7877 1.47
92a -7.6303 105a 0.0683 13.16
92a -7.6303 106a 0.0861 18.6
92a -7.6303 107a 0.3657 1.34
93a -7.3429 105a 0.0683 1.5
93a -7.3429 107a 0.3657 1.18
93a -7.3429 108a 0.4582 10.18
93a -7.3429 110a 0.5977 3.6

85 singlet∆E (eV): 7.06Osc. strength : 3.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6503 101a -0.7877 37.16
91a -7.7058 102a -0.6144 15.38
91a -7.7058 103a -0.4346 3.88
91a -7.7058 104a -0.1638 2.62
92a -7.6303 101a -0.7877 11.39
92a -7.6303 105a 0.0683 3.09
93a -7.3429 101a -0.7877 1.02
94a -7.2531 108a 0.4582 1.04
96a -7.1317 110a 0.5977 3.87
96a -7.1317 113a 0.8143 2.53

86 singlet∆E (eV): 7.07Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 100a -1.6546 2.22
91a -7.7058 105a 0.0683 2.61
92a -7.6303 106a 0.0861 20.81
93a -7.3429 105a 0.0683 5.86
93a -7.3429 107a 0.3657 12.72
93a -7.3429 108a 0.4582 5.6
93a -7.3429 109a 0.5497 2.37
93a -7.3429 110a 0.5977 1.31
93a -7.3429 112a 0.7364 1.66
94a -7.2531 107a 0.3657 2.45

87 singlet∆E (eV): 7.08Osc. strength : 6.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 99a -1.7378 9.12
87a -9.4894 100a -1.6546 75.1
88a -9.4147 99a -1.7378 3.31
88a -9.4147 100a -1.6546 6.5

88 singlet∆E (eV): 7.08Osc. strength : 8.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3429 107a 0.3657 2.49
94a -7.2531 108a 0.4582 3.09
94a -7.2531 110a 0.5977 1.53
95a -7.2276 104a -0.1638 3.59
95a -7.2276 105a 0.0683 2.06
95a -7.2276 107a 0.3657 11.41
95a -7.2276 108a 0.4582 20.41
95a -7.2276 109a 0.5497 9.48
95a -7.2276 110a 0.5977 24.98
95a -7.2276 112a 0.7364 1.99

89 singlet∆E (eV): 7.11Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 98a -2.1130 5.09
92a -7.6303 105a 0.0683 10.1
92a -7.6303 106a 0.0861 7.6
92a -7.6303 107a 0.3657 2.33
93a -7.3429 105a 0.0683 2.46
93a -7.3429 107a 0.3657 16.32
93a -7.3429 108a 0.4582 7.18
93a -7.3429 109a 0.5497 1.44
94a -7.2531 107a 0.3657 3.56
95a -7.2276 108a 0.4582 1.31

90 singlet∆E (eV): 7.12Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 98a -2.1130 76.5
90a -8.6503 101a -0.7877 7.71
91a -7.7058 102a -0.6144 1.47
91a -7.7058 105a 0.0683 1.44
91a -7.7058 106a 0.0861 1.57
92a -7.6303 105a 0.0683 1.17
96a -7.1317 109a 0.5497 1.18

91 singlet∆E (eV): 7.12Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 98a -2.1130 1.05
91a -7.7058 106a 0.0861 2.3
92a -7.6303 105a 0.0683 2.6
92a -7.6303 106a 0.0861 2.52
93a -7.3429 109a 0.5497 1.52
94a -7.2531 105a 0.0683 2.55
94a -7.2531 107a 0.3657 45.42
94a -7.2531 109a 0.5497 4.33
94a -7.2531 110a 0.5977 6.11
94a -7.2531 112a 0.7364 1.61

92 singlet∆E (eV): 7.13Osc. strength : 3.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 98a -2.1130 7.8
90a -8.6503 101a -0.7877 32.8
90a -8.6503 102a -0.6144 1.16
91a -7.7058 102a -0.6144 9.19
91a -7.7058 103a -0.4346 1.65
91a -7.7058 106a 0.0861 2.88
92a -7.6303 101a -0.7877 5.27
93a -7.3429 107a 0.3657 2.71
93a -7.3429 108a 0.4582 7.01
93a -7.3429 109a 0.5497 3.02

93 singlet∆E (eV): 7.15Osc. strength : 8.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6503 101a -0.7877 4.63
91a -7.7058 102a -0.6144 2.66
91a -7.7058 103a -0.4346 1.71
91a -7.7058 105a 0.0683 2.14
91a -7.7058 106a 0.0861 2.97
92a -7.6303 101a -0.7877 1.77
92a -7.6303 105a 0.0683 10.92
92a -7.6303 106a 0.0861 1.42
93a -7.3429 105a 0.0683 1.03
93a -7.3429 106a 0.0861 3.16

94 singlet∆E (eV): 7.17Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2531 109a 0.5497 2.42
95a -7.2276 105a 0.0683 6.01
95a -7.2276 106a 0.0861 3.71
95a -7.2276 108a 0.4582 8.05
95a -7.2276 109a 0.5497 37.97
95a -7.2276 110a 0.5977 6.55
95a -7.2276 111a 0.7285 3.24
95a -7.2276 113a 0.8143 6.33
95a -7.2276 114a 0.8782 2.62
95a -7.2276 115a 1.0034 9.19

95 singlet∆E (eV): 7.18Osc. strength : 1.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6503 101a -0.7877 2.42
91a -7.7058 102a -0.6144 3.35
92a -7.6303 101a -0.7877 1.92
92a -7.6303 104a -0.1638 2.42
92a -7.6303 105a 0.0683 1.51
92a -7.6303 106a 0.0861 1.02
92a -7.6303 109a 0.5497 1.21
93a -7.3429 107a 0.3657 9.91
93a -7.3429 108a 0.4582 18.12
93a -7.3429 109a 0.5497 2.06

96 singlet∆E (eV): 7.19Osc. strength : 5.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 98a -2.1130 2.56
89a -8.8506 101a -0.7877 23.05
90a -8.6503 102a -0.6144 4.65
91a -7.7058 101a -0.7877 2.8
91a -7.7058 104a -0.1638 2.98
91a -7.7058 105a 0.0683 7.11
91a -7.7058 106a 0.0861 21.39
91a -7.7058 107a 0.3657 1.21
91a -7.7058 109a 0.5497 1.84
92a -7.6303 102a -0.6144 3.02

97 singlet∆E (eV): 7.22Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 101a -0.7877 8.8
91a -7.7058 106a 0.0861 3.56
92a -7.6303 106a 0.0861 2.58
92a -7.6303 107a 0.3657 6.96
92a -7.6303 108a 0.4582 1.81
93a -7.3429 106a 0.0861 1.2
93a -7.3429 108a 0.4582 3.83
93a -7.3429 114a 0.8782 4.68
95a -7.2276 108a 0.4582 1.68
96a -7.1317 108a 0.4582 1.39

98 singlet∆E (eV): 7.23Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 106a 0.0861 1.22
93a -7.3429 109a 0.5497 2.52
93a -7.3429 110a 0.5977 2.69
94a -7.2531 106a 0.0861 8.29
94a -7.2531 107a 0.3657 9.76
94a -7.2531 108a 0.4582 10.29
94a -7.2531 109a 0.5497 23.84
94a -7.2531 110a 0.5977 10.14
94a -7.2531 114a 0.8782 7.07
94a -7.2531 115a 1.0034 1.12

99 singlet∆E (eV): 7.25Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 101a -0.7877 1.3
89a -8.8506 101a -0.7877 38.98
90a -8.6503 102a -0.6144 3.39
91a -7.7058 104a -0.1638 1.24
91a -7.7058 106a 0.0861 1.26
91a -7.7058 107a 0.3657 1.15
92a -7.6303 107a 0.3657 5.65
93a -7.3429 107a 0.3657 2.21
93a -7.3429 108a 0.4582 3.31
93a -7.3429 109a 0.5497 8.11

100 singlet∆E (eV): 7.26Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 101a -0.7877 16.2
90a -8.6503 102a -0.6144 12.99
91a -7.7058 106a 0.0861 6.63
91a -7.7058 107a 0.3657 1.26
92a -7.6303 102a -0.6144 1.41
92a -7.6303 107a 0.3657 1.35
93a -7.3429 108a 0.4582 4.73
93a -7.3429 109a 0.5497 12.79
93a -7.3429 110a 0.5977 4.3
93a -7.3429 113a 0.8143 1.03

101 singlet∆E (eV): 7.27Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3429 109a 0.5497 1.34
93a -7.3429 110a 0.5977 1.86
94a -7.2531 108a 0.4582 3.68
94a -7.2531 109a 0.5497 1.05
94a -7.2531 110a 0.5977 4.71
95a -7.2276 106a 0.0861 1.41
95a -7.2276 107a 0.3657 1.82
95a -7.2276 108a 0.4582 30.32
95a -7.2276 110a 0.5977 14.34
95a -7.2276 112a 0.7364 2.44

102 singlet∆E (eV): 7.28Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6503 102a -0.6144 7.06
90a -8.6503 103a -0.4346 1.51
92a -7.6303 107a 0.3657 31.83
92a -7.6303 108a 0.4582 3.46
93a -7.3429 110a 0.5977 11.59
93a -7.3429 113a 0.8143 5.18
94a -7.2531 107a 0.3657 2.25
94a -7.2531 109a 0.5497 3.6
94a -7.2531 110a 0.5977 1.05
94a -7.2531 113a 0.8143 1.68

103 singlet∆E (eV): 7.30Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 101a -0.7877 2.05
89a -8.8506 102a -0.6144 2.1
90a -8.6503 102a -0.6144 50.26
90a -8.6503 103a -0.4346 3.08
91a -7.7058 104a -0.1638 1.44
91a -7.7058 106a 0.0861 7.06
91a -7.7058 107a 0.3657 10.25
91a -7.7058 109a 0.5497 1.55
91a -7.7058 112a 0.7364 1
92a -7.6303 102a -0.6144 1.25

104 singlet∆E (eV): 7.31Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.3429 109a 0.5497 4.13
93a -7.3429 110a 0.5977 3
94a -7.2531 105a 0.0683 2.65
94a -7.2531 109a 0.5497 1.14
94a -7.2531 110a 0.5977 11.67
94a -7.2531 111a 0.7285 1.91
94a -7.2531 113a 0.8143 29.84
94a -7.2531 114a 0.8782 22.96
94a -7.2531 123a 1.7181 1.13
95a -7.2276 110a 0.5977 1.68

105 singlet∆E (eV): 7.35Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 102a -0.6144 4.38
90a -8.6503 102a -0.6144 3.22
91a -7.7058 101a -0.7877 1.15
91a -7.7058 105a 0.0683 3.84
91a -7.7058 106a 0.0861 1.21
91a -7.7058 107a 0.3657 28.61
91a -7.7058 108a 0.4582 9.62
91a -7.7058 116a 1.0844 1.15
92a -7.6303 102a -0.6144 1.51
92a -7.6303 107a 0.3657 1.99

106 singlet∆E (eV): 7.37Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 102a -0.6144 1.19
90a -8.6503 103a -0.4346 2.97
91a -7.7058 107a 0.3657 5.98
91a -7.7058 108a 0.4582 1.8
92a -7.6303 105a 0.0683 1
92a -7.6303 108a 0.4582 1.88
92a -7.6303 109a 0.5497 1.13
93a -7.3429 109a 0.5497 20.57
93a -7.3429 110a 0.5977 5.49
93a -7.3429 111a 0.7285 1.9

107 singlet∆E (eV): 7.38Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 102a -0.6144 1.42
90a -8.6503 103a -0.4346 4.9
91a -7.7058 107a 0.3657 1.19
92a -7.6303 107a 0.3657 3.33
92a -7.6303 108a 0.4582 3.43
93a -7.3429 110a 0.5977 9.59
93a -7.3429 113a 0.8143 1.23
94a -7.2531 108a 0.4582 1.2
94a -7.2531 113a 0.8143 2.42
95a -7.2276 106a 0.0861 1.15

108 singlet∆E (eV): 7.38Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 102a -0.6144 5.47
90a -8.6503 103a -0.4346 13.84
91a -7.7058 107a 0.3657 1.92
92a -7.6303 105a 0.0683 1.35
92a -7.6303 107a 0.3657 3.36
92a -7.6303 108a 0.4582 1.76
92a -7.6303 110a 0.5977 1.4
93a -7.3429 110a 0.5977 6.62
93a -7.3429 113a 0.8143 1.42
94a -7.2531 108a 0.4582 1.16

109 singlet∆E (eV): 7.39Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.7058 107a 0.3657 1.91
92a -7.6303 108a 0.4582 1.16
93a -7.3429 109a 0.5497 3.05
93a -7.3429 110a 0.5977 2.85
94a -7.2531 107a 0.3657 3.43
94a -7.2531 108a 0.4582 1.14
94a -7.2531 109a 0.5497 18.98
94a -7.2531 110a 0.5977 22.89
94a -7.2531 111a 0.7285 1.93
94a -7.2531 112a 0.7364 1.94

110 singlet∆E (eV): 7.40Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 97a -2.3842 1.92
89a -8.8506 102a -0.6144 4.17
89a -8.8506 104a -0.1638 1.24
90a -8.6503 103a -0.4346 46.72
91a -7.7058 107a 0.3657 4.6
91a -7.7058 108a 0.4582 1.83
92a -7.6303 107a 0.3657 7.78
92a -7.6303 108a 0.4582 1.07
92a -7.6303 110a 0.5977 1.69
93a -7.3429 110a 0.5977 2.33

111 singlet∆E (eV): 7.42Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 1.19
83a -10.6002 97a -2.3842 14.64
84a -10.5746 97a -2.3842 64.01
84a -10.5746 98a -2.1130 2.5
86a -9.9040 99a -1.7378 1.15
89a -8.8506 102a -0.6144 2.98
90a -8.6503 103a -0.4346 1.58

112 singlet∆E (eV): 7.43Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 101a -0.7877 1.56
89a -8.8506 102a -0.6144 3.47
91a -7.7058 107a 0.3657 5.31
92a -7.6303 108a 0.4582 28.4
92a -7.6303 109a 0.5497 8.71
93a -7.3429 110a 0.5977 3.53
93a -7.3429 113a 0.8143 2.65
93a -7.3429 114a 0.8782 5.57
94a -7.2531 109a 0.5497 1.76
94a -7.2531 110a 0.5977 2.54

113 singlet∆E (eV): 7.44Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 97a -2.3842 1.89
85a -10.0756 102a -0.6144 1.77
86a -9.9040 99a -1.7378 2.7
86a -9.9040 102a -0.6144 2.36
89a -8.8506 102a -0.6144 51.81
89a -8.8506 103a -0.4346 1.07
90a -8.6503 102a -0.6144 4.82
90a -8.6503 103a -0.4346 4.41
91a -7.7058 107a 0.3657 6.56
92a -7.6303 108a 0.4582 3.62

114 singlet∆E (eV): 7.46Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 97a -2.3842 2.55
86a -9.9040 99a -1.7378 55.4
86a -9.9040 100a -1.6546 2.48
86a -9.9040 101a -0.7877 13.1
86a -9.9040 102a -0.6144 3.8
89a -8.8506 102a -0.6144 1.3
90a -8.6503 102a -0.6144 3.22
90a -8.6503 103a -0.4346 4.99
91a -7.7058 108a 0.4582 1.84
96a -7.1317 114a 0.8782 1.12

115 singlet∆E (eV): 7.47Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 97a -2.3842 2.11
86a -9.9040 99a -1.7378 2.71
86a -9.9040 101a -0.7877 5.62
89a -8.8506 102a -0.6144 3.81
89a -8.8506 103a -0.4346 1.34
90a -8.6503 103a -0.4346 1.2
91a -7.7058 104a -0.1638 1.91
91a -7.7058 105a 0.0683 1.9
91a -7.7058 106a 0.0861 2.49
91a -7.7058 107a 0.3657 1.26

116 singlet∆E (eV): 7.48Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 99a -1.7378 20.08
86a -9.9040 100a -1.6546 3.35
86a -9.9040 101a -0.7877 44.19
87a -9.4894 101a -0.7877 3.37
88a -9.4147 101a -0.7877 2.35
91a -7.7058 108a 0.4582 8.69
91a -7.7058 109a 0.5497 1.26
96a -7.1317 115a 1.0034 1.38

117 singlet∆E (eV): 7.49Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 97a -2.3842 16.94
83a -10.6002 98a -2.1130 1.06
84a -10.5746 97a -2.3842 2.79
84a -10.5746 98a -2.1130 1.45
86a -9.9040 101a -0.7877 9.06
91a -7.7058 105a 0.0683 1.23
91a -7.7058 106a 0.0861 1.13
91a -7.7058 107a 0.3657 3.59
91a -7.7058 108a 0.4582 8.89
91a -7.7058 109a 0.5497 2.03

118 singlet∆E (eV): 7.49Osc. strength : 7.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 1.33
83a -10.6002 97a -2.3842 40.83
83a -10.6002 98a -2.1130 4.8
84a -10.5746 97a -2.3842 7.88
84a -10.5746 98a -2.1130 4.68
86a -9.9040 99a -1.7378 3.97
89a -8.8506 102a -0.6144 1.15
91a -7.7058 108a 0.4582 5.79
91a -7.7058 109a 0.5497 1.05
92a -7.6303 109a 0.5497 1.22

119 singlet∆E (eV): 7.51Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 97a -2.3842 1.72
89a -8.8506 103a -0.4346 4.97
91a -7.7058 108a 0.4582 3.48
91a -7.7058 109a 0.5497 1.2
92a -7.6303 108a 0.4582 3.99
92a -7.6303 109a 0.5497 1.65
92a -7.6303 110a 0.5977 20.79
92a -7.6303 112a 0.7364 1.98
93a -7.3429 111a 0.7285 3.47
93a -7.3429 112a 0.7364 5.49

120 singlet∆E (eV): 7.52Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 97a -2.3842 1.58
91a -7.7058 108a 0.4582 1.88
92a -7.6303 108a 0.4582 2.33
92a -7.6303 109a 0.5497 1.01
92a -7.6303 110a 0.5977 1.89
93a -7.3429 109a 0.5497 1.38
93a -7.3429 110a 0.5977 2.58
93a -7.3429 111a 0.7285 12.47
93a -7.3429 112a 0.7364 12.57
93a -7.3429 114a 0.8782 6.23

121 singlet∆E (eV): 7.54Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 98a -2.1130 1.09
89a -8.8506 102a -0.6144 2.21
89a -8.8506 103a -0.4346 49.23
90a -8.6503 104a -0.1638 7.43
90a -8.6503 105a 0.0683 1.41
90a -8.6503 106a 0.0861 1
92a -7.6303 109a 0.5497 7.68
93a -7.3429 111a 0.7285 1.86
93a -7.3429 113a 0.8143 1.35
93a -7.3429 114a 0.8782 2.37

122 singlet∆E (eV): 7.54Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 103a -0.4346 11.33
90a -8.6503 104a -0.1638 3.37
91a -7.7058 108a 0.4582 1.57
92a -7.6303 107a 0.3657 2.55
92a -7.6303 109a 0.5497 16.12
92a -7.6303 110a 0.5977 2.81
92a -7.6303 111a 0.7285 1.7
92a -7.6303 114a 0.8782 2.07
93a -7.3429 109a 0.5497 2.37
93a -7.3429 114a 0.8782 8.93

123 singlet∆E (eV): 7.57Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 109a 0.5497 9.28
93a -7.3429 108a 0.4582 1.01
94a -7.2531 109a 0.5497 5.07
94a -7.2531 110a 0.5977 1.57
94a -7.2531 111a 0.7285 2.84
94a -7.2531 112a 0.7364 6.93
94a -7.2531 113a 0.8143 10.19
94a -7.2531 114a 0.8782 10.65
94a -7.2531 115a 1.0034 2.56
94a -7.2531 119a 1.4330 3.15

124 singlet∆E (eV): 7.58Osc. strength : 7.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 100a -1.6546 2.52
91a -7.7058 105a 0.0683 1.67
91a -7.7058 107a 0.3657 1.64
91a -7.7058 108a 0.4582 7.51
91a -7.7058 109a 0.5497 29.45
91a -7.7058 110a 0.5977 15.05
91a -7.7058 111a 0.7285 2.64
91a -7.7058 112a 0.7364 1.95
91a -7.7058 114a 0.8782 1.44
92a -7.6303 108a 0.4582 1.61

125 singlet∆E (eV): 7.58Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9040 100a -1.6546 3.01
91a -7.7058 108a 0.4582 1.35
92a -7.6303 109a 0.5497 2.19
94a -7.2531 110a 0.5977 1.15
94a -7.2531 111a 0.7285 5.21
94a -7.2531 113a 0.8143 2.44
94a -7.2531 114a 0.8782 7.5
95a -7.2276 109a 0.5497 10.55
95a -7.2276 110a 0.5977 1.7
95a -7.2276 111a 0.7285 16.81

126 singlet∆E (eV): 7.59Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 98a -2.1130 1.73
85a -10.0756 99a -1.7378 6.75
86a -9.9040 99a -1.7378 2.29
86a -9.9040 100a -1.6546 51.33
86a -9.9040 101a -0.7877 5.85
86a -9.9040 102a -0.6144 7.83
92a -7.6303 109a 0.5497 2.14
92a -7.6303 110a 0.5977 1.35
93a -7.3429 113a 0.8143 1.22
93a -7.3429 114a 0.8782 1.02

127 singlet∆E (eV): 7.60Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 99a -1.7378 4.82
86a -9.9040 100a -1.6546 2.17
91a -7.7058 108a 0.4582 4.65
91a -7.7058 109a 0.5497 5.61
91a -7.7058 110a 0.5977 2.33
92a -7.6303 108a 0.4582 5.64
92a -7.6303 109a 0.5497 2.75
92a -7.6303 110a 0.5977 12.38
92a -7.6303 112a 0.7364 2.23
93a -7.3429 111a 0.7285 6.02

128 singlet∆E (eV): 7.61Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2531 112a 0.7364 2.51
94a -7.2531 114a 0.8782 5.98
95a -7.2276 109a 0.5497 2.83
95a -7.2276 110a 0.5977 1.1
95a -7.2276 111a 0.7285 18.49
95a -7.2276 112a 0.7364 13.87
95a -7.2276 114a 0.8782 35.81
95a -7.2276 115a 1.0034 2.3
95a -7.2276 116a 1.0844 1.56
95a -7.2276 117a 1.2698 6.05

129 singlet∆E (eV): 7.62Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 99a -1.7378 16.58
86a -9.9040 100a -1.6546 3.93
86a -9.9040 102a -0.6144 1.45
92a -7.6303 108a 0.4582 1.4
92a -7.6303 110a 0.5977 7.36
93a -7.3429 110a 0.5977 1.38
93a -7.3429 111a 0.7285 7.89
93a -7.3429 112a 0.7364 7.27
93a -7.3429 113a 0.8143 1.84
94a -7.2531 109a 0.5497 1.43

130 singlet∆E (eV): 7.62Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 98a -2.1130 1.17
84a -10.5746 98a -2.1130 2.43
85a -10.0756 99a -1.7378 50.22
85a -10.0756 102a -0.6144 1.93
86a -9.9040 100a -1.6546 5.35
89a -8.8506 102a -0.6144 1.37
93a -7.3429 111a 0.7285 8.34
93a -7.3429 112a 0.7364 7
93a -7.3429 113a 0.8143 1.4
94a -7.2531 112a 0.7364 1.23

131 singlet∆E (eV): 7.63Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.6303 110a 0.5977 4.08
93a -7.3429 111a 0.7285 4.16
93a -7.3429 112a 0.7364 4.54
93a -7.3429 113a 0.8143 1.04
94a -7.2531 109a 0.5497 2.04
94a -7.2531 110a 0.5977 1.47
94a -7.2531 111a 0.7285 23.25
94a -7.2531 112a 0.7364 26.67
94a -7.2531 113a 0.8143 4.12
94a -7.2531 114a 0.8782 1.44

132 singlet∆E (eV): 7.63Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 99a -1.7378 1.03
91a -7.7058 109a 0.5497 1.21
91a -7.7058 110a 0.5977 2.1
92a -7.6303 109a 0.5497 1.03
93a -7.3429 108a 0.4582 1.14
93a -7.3429 109a 0.5497 1.1
93a -7.3429 113a 0.8143 13.03
93a -7.3429 114a 0.8782 15.82
93a -7.3429 115a 1.0034 1.49
93a -7.3429 116a 1.0844 1.19

133 singlet∆E (eV): 7.64Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 98a -2.1130 1.85
93a -7.3429 111a 0.7285 2.04
93a -7.3429 113a 0.8143 2.9
94a -7.2531 114a 0.8782 2.37
94a -7.2531 115a 1.0034 3.21
95a -7.2276 110a 0.5977 11.23
95a -7.2276 114a 0.8782 7.08
95a -7.2276 115a 1.0034 35.47
95a -7.2276 116a 1.0844 2.88
95a -7.2276 117a 1.2698 2.94

134 singlet∆E (eV): 7.66Osc. strength : 8.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 97a -2.3842 3.51
83a -10.6002 98a -2.1130 5.27
83a -10.6002 99a -1.7378 1.05
84a -10.5746 97a -2.3842 3.49
84a -10.5746 98a -2.1130 46.51
84a -10.5746 100a -1.6546 1.52
85a -10.0756 99a -1.7378 3.78
85a -10.0756 100a -1.6546 3.35
85a -10.0756 102a -0.6144 1.1
86a -9.9040 102a -0.6144 2.9

135 singlet∆E (eV): 7.67Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 98a -2.1130 9.47
85a -10.0756 99a -1.7378 1.52
85a -10.0756 100a -1.6546 1.26
86a -9.9040 102a -0.6144 1.17
89a -8.8506 103a -0.4346 1.18
91a -7.7058 108a 0.4582 1.96
91a -7.7058 109a 0.5497 7.22
92a -7.6303 107a 0.3657 1.59
92a -7.6303 109a 0.5497 3.64
92a -7.6303 110a 0.5977 11.35

136 singlet∆E (eV): 7.68Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 13.67
83a -10.6002 98a -2.1130 37.4
84a -10.5746 98a -2.1130 9.29
85a -10.0756 100a -1.6546 3.45
85a -10.0756 101a -0.7877 6.78
86a -9.9040 102a -0.6144 5.69
93a -7.3429 115a 1.0034 1.54
96a -7.1317 115a 1.0034 1.12
96a -7.1317 116a 1.0844 3.19

137 singlet∆E (eV): 7.68Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 1.47
83a -10.6002 98a -2.1130 3.17
85a -10.0756 101a -0.7877 1.4
90a -8.6503 104a -0.1638 2.73
91a -7.7058 107a 0.3657 2.62
91a -7.7058 108a 0.4582 4.91
91a -7.7058 109a 0.5497 13.95
91a -7.7058 110a 0.5977 48.02
91a -7.7058 112a 0.7364 4.29
92a -7.6303 109a 0.5497 1.88

138 singlet∆E (eV): 7.69Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 98a -2.1130 1.23
85a -10.0756 101a -0.7877 3.07
86a -9.9040 100a -1.6546 1.48
86a -9.9040 102a -0.6144 4.55
91a -7.7058 109a 0.5497 1.62
91a -7.7058 110a 0.5977 1.5
92a -7.6303 109a 0.5497 1.01
92a -7.6303 113a 0.8143 1.07
92a -7.6303 114a 0.8782 1.94
93a -7.3429 111a 0.7285 3.99

139 singlet∆E (eV): 7.70Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 2.4
83a -10.6002 98a -2.1130 9.07
84a -10.5746 98a -2.1130 5.28
85a -10.0756 100a -1.6546 2.93
85a -10.0756 101a -0.7877 19.15
86a -9.9040 99a -1.7378 1.42
86a -9.9040 100a -1.6546 5.93
86a -9.9040 102a -0.6144 17.16
86a -9.9040 103a -0.4346 1.46
87a -9.4894 102a -0.6144 1.21

140 singlet∆E (eV): 7.71Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 4.45
83a -10.6002 98a -2.1130 2.81
84a -10.5746 98a -2.1130 1.54
85a -10.0756 100a -1.6546 1.76
85a -10.0756 101a -0.7877 18.32
88a -9.4147 101a -0.7877 1.63
92a -7.6303 110a 0.5977 1.71
92a -7.6303 114a 0.8782 1.27
93a -7.3429 111a 0.7285 1.48
94a -7.2531 110a 0.5977 1.28

141 singlet∆E (eV): 7.72Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 98a -2.1130 1.47
85a -10.0756 100a -1.6546 2.2
85a -10.0756 101a -0.7877 16.27
86a -9.9040 99a -1.7378 1.47
86a -9.9040 100a -1.6546 3.43
86a -9.9040 102a -0.6144 12.32
86a -9.9040 103a -0.4346 1.05
87a -9.4894 102a -0.6144 1.24
88a -9.4147 101a -0.7877 2
88a -9.4147 102a -0.6144 1.25

142 singlet∆E (eV): 7.73Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 1.64
85a -10.0756 101a -0.7877 8.89
86a -9.9040 99a -1.7378 1.17
86a -9.9040 100a -1.6546 5.55
86a -9.9040 102a -0.6144 10.72
87a -9.4894 102a -0.6144 1.08
92a -7.6303 114a 0.8782 2.03
93a -7.3429 112a 0.7364 1.6
93a -7.3429 114a 0.8782 1.51
93a -7.3429 116a 1.0844 3.77

143 singlet∆E (eV): 7.75Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 2.36
83a -10.6002 98a -2.1130 2.36
85a -10.0756 100a -1.6546 3.24
93a -7.3429 115a 1.0034 1.74
94a -7.2531 108a 0.4582 4.9
94a -7.2531 110a 0.5977 1.07
94a -7.2531 112a 0.7364 1.33
94a -7.2531 115a 1.0034 1.04
94a -7.2531 116a 1.0844 51.13
94a -7.2531 117a 1.2698 1.56

144 singlet∆E (eV): 7.76Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 23.24
84a -10.5746 98a -2.1130 2.48
85a -10.0756 100a -1.6546 28.83
85a -10.0756 101a -0.7877 1.21
85a -10.0756 102a -0.6144 3.81
87a -9.4894 101a -0.7877 1.26
89a -8.8506 103a -0.4346 1.41
90a -8.6503 104a -0.1638 5.52
91a -7.7058 110a 0.5977 2.42
92a -7.6303 113a 0.8143 1.52

145 singlet∆E (eV): 7.76Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 10.13
83a -10.6002 97a -2.3842 1.35
83a -10.6002 98a -2.1130 2.9
85a -10.0756 99a -1.7378 1.32
85a -10.0756 100a -1.6546 26.39
85a -10.0756 101a -0.7877 1.41
85a -10.0756 102a -0.6144 2.36
89a -8.8506 103a -0.4346 2.18
90a -8.6503 104a -0.1638 20.29
90a -8.6503 106a 0.0861 1.04

146 singlet∆E (eV): 7.77Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 103a -0.4346 1.88
90a -8.6503 104a -0.1638 7.33
92a -7.6303 108a 0.4582 1.84
92a -7.6303 110a 0.5977 1.52
92a -7.6303 113a 0.8143 8.68
92a -7.6303 115a 1.0034 1.28
92a -7.6303 116a 1.0844 6.49
93a -7.3429 112a 0.7364 1.87
93a -7.3429 115a 1.0034 1.2
93a -7.3429 116a 1.0844 29.61

147 singlet∆E (eV): 7.78Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 98a -2.1130 1.09
85a -10.0756 100a -1.6546 4.87
85a -10.0756 101a -0.7877 2.1
85a -10.0756 102a -0.6144 1.52
88a -9.4147 101a -0.7877 1.14
91a -7.7058 110a 0.5977 1.26
92a -7.6303 107a 0.3657 2.3
92a -7.6303 109a 0.5497 2.27
92a -7.6303 110a 0.5977 1.13
92a -7.6303 111a 0.7285 6.36

148 singlet∆E (eV): 7.79Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 10.57
83a -10.6002 98a -2.1130 1.33
84a -10.5746 98a -2.1130 1.39
85a -10.0756 100a -1.6546 1.89
89a -8.8506 103a -0.4346 2.68
89a -8.8506 104a -0.1638 1.04
90a -8.6503 104a -0.1638 15.09
90a -8.6503 106a 0.0861 1.12
93a -7.3429 115a 1.0034 1.68
93a -7.3429 116a 1.0844 2.67

149 singlet∆E (eV): 7.80Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 14.21
83a -10.6002 98a -2.1130 2.66
84a -10.5746 98a -2.1130 1.97
85a -10.0756 100a -1.6546 2.43
85a -10.0756 101a -0.7877 1.01
89a -8.8506 103a -0.4346 2.38
90a -8.6503 104a -0.1638 13.54
93a -7.3429 116a 1.0844 2.26
94a -7.2531 117a 1.2698 1.07
95a -7.2276 112a 0.7364 1.05

150 singlet∆E (eV): 7.82Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 2.26
85a -10.0756 101a -0.7877 3
86a -9.9040 101a -0.7877 3.52
87a -9.4894 101a -0.7877 13.84
88a -9.4147 101a -0.7877 11.68
92a -7.6303 112a 0.7364 1.49
92a -7.6303 113a 0.8143 3.16
92a -7.6303 115a 1.0034 4.17
93a -7.3429 115a 1.0034 9.68
93a -7.3429 116a 1.0844 4.39

151 singlet∆E (eV): 7.82Osc. strength : 9.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 101a -0.7877 1.34
94a -7.2531 116a 1.0844 7.22
95a -7.2276 111a 0.7285 1.96
95a -7.2276 112a 0.7364 2.01
95a -7.2276 115a 1.0034 8.16
95a -7.2276 116a 1.0844 53.49
95a -7.2276 117a 1.2698 1.24
95a -7.2276 118a 1.3461 2.63
95a -7.2276 119a 1.4330 1.65
95a -7.2276 120a 1.5404 6.14

152 singlet∆E (eV): 7.83Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 101a -0.7877 5.12
86a -9.9040 101a -0.7877 5.6
87a -9.4894 101a -0.7877 26.7
88a -9.4147 101a -0.7877 16.46
92a -7.6303 115a 1.0034 4
93a -7.3429 115a 1.0034 5.73
93a -7.3429 116a 1.0844 2.53
96a -7.1317 117a 1.2698 1.87
96a -7.1317 118a 1.3461 15.3
96a -7.1317 120a 1.5404 1.14

153 singlet∆E (eV): 7.85Osc. strength : 5.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 100a -1.6546 1.1
91a -7.7058 113a 0.8143 8.51
91a -7.7058 114a 0.8782 1.42
92a -7.6303 111a 0.7285 2.41
92a -7.6303 112a 0.7364 5.79
92a -7.6303 113a 0.8143 12.9
92a -7.6303 114a 0.8782 26.2
92a -7.6303 115a 1.0034 2.58
92a -7.6303 116a 1.0844 1.57
93a -7.3429 113a 0.8143 1.5

154 singlet∆E (eV): 7.86Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 97a -2.3842 1.21
84a -10.5746 99a -1.7378 1.06
84a -10.5746 100a -1.6546 2.3
87a -9.4894 101a -0.7877 3.53
88a -9.4147 101a -0.7877 7.64
91a -7.7058 111a 0.7285 3.42
91a -7.7058 113a 0.8143 15.84
91a -7.7058 114a 0.8782 4.76
91a -7.7058 115a 1.0034 1.3
92a -7.6303 110a 0.5977 5.27

155 singlet∆E (eV): 7.87Osc. strength : 8.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 1.94
88a -9.4147 101a -0.7877 1.64
91a -7.7058 113a 0.8143 6.93
91a -7.7058 114a 0.8782 2.66
92a -7.6303 112a 0.7364 2.6
92a -7.6303 114a 0.8782 1.21
92a -7.6303 115a 1.0034 1.03
93a -7.3429 115a 1.0034 1.71
94a -7.2531 112a 0.7364 2.03
94a -7.2531 113a 0.8143 4.07

156 singlet∆E (eV): 7.88Osc. strength : 6.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 99a -1.7378 1.27
84a -10.5746 100a -1.6546 2.32
89a -8.8506 104a -0.1638 1.48
91a -7.7058 111a 0.7285 2
91a -7.7058 113a 0.8143 16.92
91a -7.7058 114a 0.8782 6.13
92a -7.6303 111a 0.7285 3.26
92a -7.6303 112a 0.7364 4.16
92a -7.6303 113a 0.8143 1.38
92a -7.6303 114a 0.8782 6.71

157 singlet∆E (eV): 7.88Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 2.04
83a -10.6002 99a -1.7378 8.35
83a -10.6002 100a -1.6546 1.4
87a -9.4894 101a -0.7877 1.32
88a -9.4147 101a -0.7877 5.36
89a -8.8506 104a -0.1638 1.85
90a -8.6503 106a 0.0861 1.72
91a -7.7058 111a 0.7285 1.39
91a -7.7058 113a 0.8143 1.7
92a -7.6303 109a 0.5497 1.65

158 singlet∆E (eV): 7.89Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 1.91
87a -9.4894 101a -0.7877 6.54
88a -9.4147 101a -0.7877 12.06
92a -7.6303 109a 0.5497 2.22
92a -7.6303 110a 0.5977 3
92a -7.6303 111a 0.7285 34.75
92a -7.6303 112a 0.7364 14.23
92a -7.6303 113a 0.8143 1.33
92a -7.6303 117a 1.2698 1.12
93a -7.3429 111a 0.7285 1.09

159 singlet∆E (eV): 7.90Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 99a -1.7378 1.95
85a -10.0756 100a -1.6546 6.68
85a -10.0756 101a -0.7877 1.75
85a -10.0756 102a -0.6144 38.31
85a -10.0756 103a -0.4346 3.43
86a -9.9040 102a -0.6144 1.21
87a -9.4894 101a -0.7877 7.35
88a -9.4147 101a -0.7877 9.41
88a -9.4147 102a -0.6144 1.6
89a -8.8506 104a -0.1638 1.36

160 singlet∆E (eV): 7.91Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 102a -0.6144 1.59
87a -9.4894 101a -0.7877 6.6
87a -9.4894 102a -0.6144 3.52
88a -9.4147 101a -0.7877 6.21
89a -8.8506 103a -0.4346 1.31
89a -8.8506 104a -0.1638 8.8
90a -8.6503 104a -0.1638 1.09
90a -8.6503 106a 0.0861 6.57
91a -7.7058 114a 0.8782 2.46
91a -7.7058 116a 1.0844 1.1

161 singlet∆E (eV): 7.91Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 99a -1.7378 2.12
84a -10.5746 100a -1.6546 1.42
85a -10.0756 99a -1.7378 1.35
85a -10.0756 100a -1.6546 2.15
85a -10.0756 102a -0.6144 21.01
85a -10.0756 103a -0.4346 2.09
87a -9.4894 101a -0.7877 5.22
88a -9.4147 101a -0.7877 5.78
89a -8.8506 102a -0.6144 1.15
89a -8.8506 104a -0.1638 3.51

162 singlet∆E (eV): 7.92Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 1.08
91a -7.7058 114a 0.8782 1.1
92a -7.6303 115a 1.0034 1.85
94a -7.2531 115a 1.0034 12.86
94a -7.2531 117a 1.2698 1.89
94a -7.2531 118a 1.3461 9.31
94a -7.2531 121a 1.5504 2.8
94a -7.2531 122a 1.6653 1.36
95a -7.2276 113a 0.8143 1
95a -7.2276 115a 1.0034 1.01

163 singlet∆E (eV): 7.93Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 1.84
89a -8.8506 104a -0.1638 2.1
90a -8.6503 106a 0.0861 1.03
91a -7.7058 114a 0.8782 1.19
92a -7.6303 115a 1.0034 1.21
94a -7.2531 115a 1.0034 4.39
94a -7.2531 116a 1.0844 1.69
94a -7.2531 117a 1.2698 2.92
94a -7.2531 118a 1.3461 16.51
94a -7.2531 120a 1.5404 4.37

164 singlet∆E (eV): 7.93Osc. strength : 8.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 35.89
83a -10.6002 99a -1.7378 7.11
84a -10.5746 99a -1.7378 3.31
84a -10.5746 100a -1.6546 1.03
87a -9.4894 101a -0.7877 1.76
91a -7.7058 112a 0.7364 1.12
92a -7.6303 116a 1.0844 1.05
93a -7.3429 118a 1.3461 3.1
93a -7.3429 119a 1.4330 1.6
93a -7.3429 121a 1.5504 1.61

165 singlet∆E (eV): 7.94Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 2.02
84a -10.5746 99a -1.7378 2.08
84a -10.5746 100a -1.6546 3.12
89a -8.8506 104a -0.1638 15.18
90a -8.6503 104a -0.1638 1.38
90a -8.6503 106a 0.0861 2.73
91a -7.7058 107a 0.3657 2.37
91a -7.7058 110a 0.5977 1.67
91a -7.7058 112a 0.7364 6.19
91a -7.7058 113a 0.8143 4.69

166 singlet∆E (eV): 7.94Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 3.39
83a -10.6002 99a -1.7378 2.07
84a -10.5746 99a -1.7378 2.7
84a -10.5746 100a -1.6546 3.98
87a -9.4894 101a -0.7877 1.53
87a -9.4894 102a -0.6144 2.67
90a -8.6503 105a 0.0683 1.11
91a -7.7058 107a 0.3657 2.29
91a -7.7058 110a 0.5977 1.39
91a -7.7058 111a 0.7285 1.84

167 singlet∆E (eV): 7.95Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 101a -0.7877 2.51
87a -9.4894 102a -0.6144 3.25
88a -9.4147 101a -0.7877 1.16
89a -8.8506 104a -0.1638 1.43
90a -8.6503 105a 0.0683 2.21
91a -7.7058 110a 0.5977 3.05
91a -7.7058 111a 0.7285 1.19
91a -7.7058 112a 0.7364 30.21
91a -7.7058 113a 0.8143 4.79
91a -7.7058 114a 0.8782 12.1

168 singlet∆E (eV): 7.96Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 4.9
89a -8.8506 104a -0.1638 9.15
91a -7.7058 112a 0.7364 8.46
91a -7.7058 113a 0.8143 2.44
91a -7.7058 115a 1.0034 5
92a -7.6303 111a 0.7285 1.36
92a -7.6303 115a 1.0034 4.38
92a -7.6303 116a 1.0844 6.46
92a -7.6303 117a 1.2698 1.46
93a -7.3429 114a 0.8782 1.31

169 singlet∆E (eV): 7.98Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 1.22
89a -8.8506 104a -0.1638 10.94
89a -8.8506 106a 0.0861 1.31
90a -8.6503 105a 0.0683 1.14
90a -8.6503 106a 0.0861 1.9
91a -7.7058 109a 0.5497 1.73
91a -7.7058 111a 0.7285 20.21
91a -7.7058 113a 0.8143 4.85
91a -7.7058 114a 0.8782 1.31
92a -7.6303 112a 0.7364 4.06

170 singlet∆E (eV): 7.99Osc. strength : 8.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0756 102a -0.6144 2.04
86a -9.9040 102a -0.6144 1.68
87a -9.4894 102a -0.6144 13.82
88a -9.4147 102a -0.6144 5.56
89a -8.8506 104a -0.1638 2.65
89a -8.8506 106a 0.0861 1.19
90a -8.6503 105a 0.0683 4.91
90a -8.6503 106a 0.0861 1.51
91a -7.7058 112a 0.7364 1.64
91a -7.7058 114a 0.8782 3.61

171 singlet∆E (eV): 7.99Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 8.34
83a -10.6002 99a -1.7378 2.56
87a -9.4894 102a -0.6144 2.68
88a -9.4147 102a -0.6144 2.33
90a -8.6503 105a 0.0683 1.15
90a -8.6503 106a 0.0861 1.88
91a -7.7058 109a 0.5497 1.37
91a -7.7058 111a 0.7285 31.85
91a -7.7058 113a 0.8143 4.28
92a -7.6303 112a 0.7364 1.25

172 singlet∆E (eV): 8.00Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 4.56
85a -10.0756 102a -0.6144 1.05
87a -9.4894 102a -0.6144 3.27
88a -9.4147 102a -0.6144 4.29
89a -8.8506 104a -0.1638 1.01
89a -8.8506 106a 0.0861 1.31
90a -8.6503 105a 0.0683 4.81
90a -8.6503 106a 0.0861 9.08
91a -7.7058 111a 0.7285 12.34
91a -7.7058 113a 0.8143 2.81

173 singlet∆E (eV): 8.01Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 3.29
85a -10.0756 102a -0.6144 1.2
87a -9.4894 102a -0.6144 10.21
88a -9.4147 102a -0.6144 3.55
89a -8.8506 106a 0.0861 1.05
90a -8.6503 105a 0.0683 2.17
90a -8.6503 106a 0.0861 5.55
91a -7.7058 111a 0.7285 6.23
91a -7.7058 114a 0.8782 8.41
92a -7.6303 113a 0.8143 1.19

174 singlet∆E (eV): 8.01Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 1.14
86a -9.9040 102a -0.6144 1.88
87a -9.4894 102a -0.6144 7.5
88a -9.4147 102a -0.6144 13.55
88a -9.4147 103a -0.4346 1.12
89a -8.8506 103a -0.4346 1.32
89a -8.8506 104a -0.1638 1.72
89a -8.8506 106a 0.0861 2.19
90a -8.6503 105a 0.0683 9.31
90a -8.6503 106a 0.0861 11.54

175 singlet∆E (eV): 8.03Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 4.22
84a -10.5746 99a -1.7378 2.39
84a -10.5746 100a -1.6546 1.33
88a -9.4147 102a -0.6144 1.25
90a -8.6503 106a 0.0861 1.15
91a -7.7058 114a 0.8782 2.88
91a -7.7058 116a 1.0844 3.61
93a -7.3429 117a 1.2698 4.97
93a -7.3429 118a 1.3461 1.15
94a -7.2531 118a 1.3461 2.25

176 singlet∆E (eV): 8.04Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 3.3
84a -10.5746 99a -1.7378 2.24
88a -9.4147 102a -0.6144 13.85
88a -9.4147 103a -0.4346 9.71
88a -9.4147 105a 0.0683 1.18
90a -8.6503 105a 0.0683 2.09
90a -8.6503 106a 0.0861 1.1
91a -7.7058 111a 0.7285 1.84
91a -7.7058 112a 0.7364 2.69
91a -7.7058 113a 0.8143 2.62

177 singlet∆E (eV): 8.04Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 3.18
87a -9.4894 102a -0.6144 1.25
88a -9.4147 103a -0.4346 1.45
89a -8.8506 104a -0.1638 2.44
90a -8.6503 105a 0.0683 2.68
92a -7.6303 117a 1.2698 1.49
93a -7.3429 118a 1.3461 1.86
93a -7.3429 121a 1.5504 2.07
94a -7.2531 113a 0.8143 1.14
94a -7.2531 117a 1.2698 32.97

178 singlet∆E (eV): 8.06Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 3.48
90a -8.6503 105a 0.0683 1.73
90a -8.6503 106a 0.0861 1.44
91a -7.7058 110a 0.5977 2.54
91a -7.7058 111a 0.7285 2.27
91a -7.7058 112a 0.7364 8.81
91a -7.7058 114a 0.8782 4.57
91a -7.7058 115a 1.0034 28.1
91a -7.7058 116a 1.0844 4.14
92a -7.6303 115a 1.0034 3.24

179 singlet∆E (eV): 8.06Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 102a -0.6144 6.24
88a -9.4147 103a -0.4346 6.51
89a -8.8506 104a -0.1638 4.9
89a -8.8506 105a 0.0683 1.04
90a -8.6503 105a 0.0683 11.02
90a -8.6503 106a 0.0861 2.74
91a -7.7058 112a 0.7364 5.83
91a -7.7058 115a 1.0034 4.22
91a -7.7058 116a 1.0844 2.56
92a -7.6303 115a 1.0034 1.69

180 singlet∆E (eV): 8.06Osc. strength : 9.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 1.42
84a -10.5746 99a -1.7378 2.98
89a -8.8506 104a -0.1638 3.81
90a -8.6503 105a 0.0683 8.04
91a -7.7058 111a 0.7285 1.4
91a -7.7058 112a 0.7364 2.64
91a -7.7058 114a 0.8782 1.3
91a -7.7058 115a 1.0034 9.47
92a -7.6303 116a 1.0844 7.84
93a -7.3429 117a 1.2698 2.82

181 singlet∆E (eV): 8.07Osc. strength : 5.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 2.33
83a -10.6002 99a -1.7378 2.44
84a -10.5746 99a -1.7378 1.8
87a -9.4894 101a -0.7877 1.3
87a -9.4894 102a -0.6144 10.65
88a -9.4147 102a -0.6144 4.5
88a -9.4147 103a -0.4346 17.91
88a -9.4147 105a 0.0683 1.38
89a -8.8506 104a -0.1638 4.02
90a -8.6503 105a 0.0683 7.17

182 singlet∆E (eV): 8.07Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.8506 105a 0.0683 1.47
90a -8.6503 105a 0.0683 1.56
93a -7.3429 119a 1.4330 1.2
93a -7.3429 120a 1.5404 1.02
93a -7.3429 121a 1.5504 3.79
94a -7.2531 119a 1.4330 11.42
94a -7.2531 120a 1.5404 9.4
94a -7.2531 123a 1.7181 1.49
94a -7.2531 124a 1.7433 3.66
95a -7.2276 113a 0.8143 1.89

183 singlet∆E (eV): 8.08Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.6503 105a 0.0683 7.34
90a -8.6503 106a 0.0861 1.7
91a -7.7058 116a 1.0844 1.17
92a -7.6303 116a 1.0844 1.75
92a -7.6303 117a 1.2698 2.1
93a -7.3429 117a 1.2698 3.3
93a -7.3429 119a 1.4330 4.63
93a -7.3429 121a 1.5504 3.42
94a -7.2531 117a 1.2698 1.52
94a -7.2531 121a 1.5504 5.07

184 singlet∆E (eV): 8.09Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8969 98a -2.1130 1.81
84a -10.5746 99a -1.7378 12.2
88a -9.4147 102a -0.6144 1.95
90a -8.6503 105a 0.0683 5.94
90a -8.6503 106a 0.0861 3.93
90a -8.6503 107a 0.3657 1.08
91a -7.7058 115a 1.0034 2.64
91a -7.7058 116a 1.0844 3.9
92a -7.6303 116a 1.0844 3.16
93a -7.3429 117a 1.2698 3.86

185 singlet∆E (eV): 8.10Osc. strength : 5.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 1.99
84a -10.5746 99a -1.7378 3.09
90a -8.6503 106a 0.0861 3.29
91a -7.7058 115a 1.0034 9.08
91a -7.7058 116a 1.0844 21.05
92a -7.6303 114a 0.8782 2.27
92a -7.6303 115a 1.0034 1.96
92a -7.6303 116a 1.0844 7.59
92a -7.6303 117a 1.2698 1.55
93a -7.3429 115a 1.0034 1.86

186 singlet∆E (eV): 8.12Osc. strength : 6.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 4.45
93a -7.3429 120a 1.5404 4.85
93a -7.3429 121a 1.5504 2.28
94a -7.2531 116a 1.0844 2.39
94a -7.2531 121a 1.5504 2.45
94a -7.2531 123a 1.7181 2.81
95a -7.2276 116a 1.0844 1.81
95a -7.2276 118a 1.3461 4.3
95a -7.2276 119a 1.4330 43.83
95a -7.2276 120a 1.5404 1.95

187 singlet∆E (eV): 8.13Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 3.91
84a -10.5746 99a -1.7378 1.69
91a -7.7058 114a 0.8782 1.2
92a -7.6303 114a 0.8782 1.53
92a -7.6303 116a 1.0844 3.63
92a -7.6303 117a 1.2698 1.46
93a -7.3429 119a 1.4330 27.1
93a -7.3429 120a 1.5404 1.7
94a -7.2531 116a 1.0844 1.33
94a -7.2531 117a 1.2698 2.07

188 singlet∆E (eV): 8.14Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 1.38
84a -10.5746 99a -1.7378 14.59
88a -9.4147 102a -0.6144 1.82
89a -8.8506 105a 0.0683 8.55
89a -8.8506 106a 0.0861 12.21
90a -8.6503 106a 0.0861 3.57
90a -8.6503 107a 0.3657 3
90a -8.6503 109a 0.5497 1.09
93a -7.3429 119a 1.4330 1.75
93a -7.3429 120a 1.5404 6.27

189 singlet∆E (eV): 8.15Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 99a -1.7378 5.64
88a -9.4147 102a -0.6144 1.94
89a -8.8506 105a 0.0683 9.91
89a -8.8506 106a 0.0861 25.5
90a -8.6503 106a 0.0861 9.59
90a -8.6503 107a 0.3657 5.11
90a -8.6503 109a 0.5497 1.72
93a -7.3429 118a 1.3461 1.69
93a -7.3429 120a 1.5404 3.8
93a -7.3429 121a 1.5504 1.15

190 singlet∆E (eV): 8.16Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 99a -1.7378 3.85
87a -9.4894 102a -0.6144 1.42
88a -9.4147 102a -0.6144 3.06
88a -9.4147 103a -0.4346 1.22
92a -7.6303 115a 1.0034 1.39
92a -7.6303 117a 1.2698 7.46
93a -7.3429 118a 1.3461 1.51
93a -7.3429 119a 1.4330 3.29
93a -7.3429 120a 1.5404 6.21
94a -7.2531 117a 1.2698 2.82

191 singlet∆E (eV): 8.17Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 99a -1.7378 12.14
84a -10.5746 100a -1.6546 6.76
87a -9.4894 102a -0.6144 8.79
87a -9.4894 103a -0.4346 7.72
87a -9.4894 105a 0.0683 1.08
88a -9.4147 102a -0.6144 13.17
88a -9.4147 103a -0.4346 26.3
92a -7.6303 117a 1.2698 1.82
93a -7.3429 119a 1.4330 2.82
93a -7.3429 120a 1.5404 3.02

192 singlet∆E (eV): 8.17Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.4894 102a -0.6144 1.31
88a -9.4147 102a -0.6144 2.52
88a -9.4147 103a -0.4346 2.57
89a -8.8506 105a 0.0683 1.93
92a -7.6303 119a 1.4330 1.05
93a -7.3429 118a 1.3461 1.28
93a -7.3429 119a 1.4330 2.29
93a -7.3429 121a 1.5504 1.2
94a -7.2531 117a 1.2698 3.84
94a -7.2531 118a 1.3461 1.18

193 singlet∆E (eV): 8.20Osc. strength : 9.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.5746 99a -1.7378 2.03
84a -10.5746 100a -1.6546 1.58
87a -9.4894 103a -0.4346 64.76
87a -9.4894 108a 0.4582 1.02
88a -9.4147 102a -0.6144 9.4
88a -9.4147 103a -0.4346 1.5
88a -9.4147 105a 0.0683 2.46
88a -9.4147 106a 0.0861 1.36
92a -7.6303 117a 1.2698 1.36

194 singlet∆E (eV): 8.22Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7366 97a -2.3842 1.12
80a -11.7366 98a -2.1130 1.35
81a -11.6970 97a -2.3842 6.16
82a -10.8969 98a -2.1130 1.8
83a -10.6002 99a -1.7378 3.29
84a -10.5746 99a -1.7378 5.1
84a -10.5746 100a -1.6546 21.87
87a -9.4894 102a -0.6144 1.99
88a -9.4147 102a -0.6144 2.61
88a -9.4147 103a -0.4346 6.09

195 singlet∆E (eV): 8.22Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.6002 99a -1.7378 5.36
83a -10.6002 100a -1.6546 8.58
88a -9.4147 103a -0.4346 1.07
89a -8.8506 105a 0.0683 2.45
89a -8.8506 106a 0.0861 3.01
91a -7.7058 117a 1.2698 2.54
92a -7.6303 117a 1.2698 18.77
92a -7.6303 119a 1.4330 1.06
92a -7.6303 120a 1.5404 2.21
93a -7.3429 117a 1.2698 4.72

196 singlet∆E (eV): 8.23Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.6970 97a -2.3842 1.82
83a -10.6002 99a -1.7378 3.41
83a -10.6002 100a -1.6546 6.5
84a -10.5746 100a -1.6546 1.7
87a -9.4894 103a -0.4346 2.75
89a -8.8506 105a 0.0683 29.18
89a -8.8506 106a 0.0861 16.38
89a -8.8506 108a 0.4582 2.72
89a -8.8506 110a 0.5977 1.13
90a -8.6503 105a 0.0683 2.71

197 singlet∆E (eV): 8.23Osc. strength : 5.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7366 98a -2.1130 1.33
81a -11.6970 97a -2.3842 7.65
83a -10.6002 99a -1.7378 6.36
83a -10.6002 100a -1.6546 6.94
87a -9.4894 103a -0.4346 1.72
89a -8.8506 105a 0.0683 3.98
89a -8.8506 106a 0.0861 3.36
91a -7.7058 117a 1.2698 1.38
92a -7.6303 117a 1.2698 22.51
93a -7.3429 119a 1.4330 3.33

198 singlet∆E (eV): 8.24Osc. strength : 9.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7366 97a -2.3842 6.42
80a -11.7366 98a -2.1130 4.82
80a -11.7366 100a -1.6546 1.16
81a -11.6970 97a -2.3842 17.03
83a -10.6002 99a -1.7378 2.71
83a -10.6002 100a -1.6546 3.58
84a -10.5746 99a -1.7378 2.24
84a -10.5746 100a -1.6546 5.18
87a -9.4894 103a -0.4346 1.55
92a -7.6303 117a 1.2698 2.43

199 singlet∆E (eV): 8.25Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7366 97a -2.3842 7.15
80a -11.7366 98a -2.1130 1.29
81a -11.6970 97a -2.3842 1.2
83a -10.6002 100a -1.6546 1.23
84a -10.5746 100a -1.6546 1.41
91a -7.7058 117a 1.2698 14.72
92a -7.6303 117a 1.2698 1.57
92a -7.6303 118a 1.3461 1.33
92a -7.6303 119a 1.4330 4.12
92a -7.6303 120a 1.5404 1.6

200 singlet∆E (eV): 8.26Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.7366 97a -2.3842 5.92
80a -11.7366 98a -2.1130 3.85
81a -11.6970 97a -2.3842 12.99
84a -10.5746 100a -1.6546 2.19
91a -7.7058 116a 1.0844 1.25
91a -7.7058 117a 1.2698 10.26
92a -7.6303 116a 1.0844 1.02
93a -7.3429 119a 1.4330 9.87
93a -7.3429 120a 1.5404 1.38
93a -7.3429 121a 1.5504 8.58

Final results

Total Energy -1855.06717989 Eh
Final Single Point Energy -1854.98827198
CPCM Dielectric -0.37335651 Eh
Nuclear Repulsion 2573.05776799 Eh

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