GENERAL INFO

Title: /Principal_dataset/3a 3a-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328892
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H15ClN6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.610010
S2 C20 1.608095
Cl3 C11 1.702946
N4 H27 1.008681
N4 H41 1.007808
N4 C23 1.331305
N5 H40 1.018647
N5 H30 1.011030
N5 C17 1.348638
O6 H29 0.974993
O6 C26 1.309481
O7 H28 0.964560
O7 C16 1.308694
C8 H31 1.100047
C8 C15 1.521075
C8 C25 1.517197
C8 C12 1.525283
C9 C10 1.387217
C9 H32 1.082849
C9 C11 1.389042
C10 H33 1.085295
C10 C12 1.392498
C11 C13 1.393332
C12 C14 1.395379
C13 C14 1.381400
C13 H34 1.082868
C14 H35 1.085982
C15 C17 1.402166
C15 C16 1.393360
C16 N18 1.338953
C17 N19 1.342939
N18 C20 1.382725
N18 H39 1.014913
N19 H38 1.013286
N19 C20 1.390284
N21 C22 1.388775
N21 C23 1.345783
N21 H37 1.013080
C22 N24 1.380581
C23 C25 1.413001
N24 H36 1.014135
N24 C26 1.344018
C25 C26 1.388682

Total SCF energy

Value Units
Total Energy -2314.22616998 Eh
Nuclear Repulsion 2835.95699446 Eh
Electronic Energy -5150.18316444 Eh
One Electron Energy -8764.81963282 Eh
Two Electron Energy 3614.63646838 Eh
Potential Energy -4621.10486551 Eh
Kinetic Energy 2306.87869552 Eh
Virial Ratio 2.00318503

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.27477 0.12182 -0.15295
y -4.44297 3.38871 -1.05426
z -2.64345 2.19968 -0.44378
μ [Debye] 2.93333

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 -85.047450 0.00 0 0.0000
1 singlet -84.922022 3.41 27528 363.267 1.53E-04 1.76E-02 3.09E-02 -2.36E-02 4.27E-02
2 singlet -84.920651 3.45 27829 359.339 2.62E-05 -1.60E-02 6.36E-03 3.36E-03 1.76E-02
3 singlet -84.920538 3.45 27854 359.020 4.52E-05 -1.49E-02 -1.26E-02 1.22E-02 2.30E-02
4 singlet -84.918043 3.52 28401 352.098 4.08E-04 2.99E-02 6.19E-02 -3.32E-03 6.88E-02
5 singlet -84.916871 3.55 28659 348.938 1.00E-02 -4.18E-02 -3.30E-01 -6.42E-02 3.39E-01
6 singlet -84.909518 3.75 30273 330.335 1.38E-02 -1.66E-01 1.55E-01 -3.14E-01 3.88E-01
7 singlet -84.908695 3.78 30453 328.376 8.18E-03 2.55E-02 2.89E-01 6.42E-02 2.97E-01
8 singlet -84.907046 3.82 30815 324.521 1.23E-04 3.49E-02 -7.45E-03 -6.89E-03 3.63E-02
9 singlet -84.902180 3.95 31883 313.649 6.09E-03 5.43E-02 -9.66E-03 -2.44E-01 2.50E-01
10 singlet -84.898929 4.04 32596 306.785 2.27E-03 1.13E-01 8.95E-02 4.63E-02 1.51E-01
11 singlet -84.892241 4.22 34064 293.564 2.17E-05 -7.19E-03 1.21E-02 -3.10E-03 1.44E-02
12 singlet -84.886489 4.38 35327 283.074 7.38E-02 -7.94E-01 2.39E-01 -1.73E-02 8.29E-01
13 singlet -84.885412 4.41 35563 281.193 1.21E-02 3.18E-01 -9.66E-02 -3.86E-02 3.35E-01
14 singlet -84.882292 4.49 36248 275.880 1.14E-04 2.54E-02 9.83E-03 -1.70E-02 3.22E-02
15 singlet -84.880408 4.55 36661 272.770 2.80E-03 1.43E-01 -1.47E-03 6.68E-02 1.58E-01
16 singlet -84.877508 4.62 37298 268.115 4.21E-02 -1.32E-01 -6.20E-02 -5.92E-01 6.09E-01
17 singlet -84.875306 4.68 37781 264.684 9.65E-02 -5.62E-01 3.04E-01 6.57E-01 9.17E-01
18 singlet -84.870352 4.82 38868 257.281 7.07E-05 -2.13E-02 -3.61E-03 -1.14E-02 2.44E-02
19 singlet -84.867702 4.89 39450 253.488 2.73E-03 8.01E-02 -5.12E-02 -1.17E-01 1.51E-01
20 singlet -84.864048 4.99 40252 248.437 2.93E-01 1.41 -5.29E-01 -3.28E-01 1.54
21 singlet -84.862955 5.02 40492 246.965 2.51E-03 4.46E-02 -5.10E-04 1.35E-01 1.43E-01
22 singlet -84.862885 5.02 40507 246.872 4.26E-02 -2.09E-01 7.23E-02 -5.45E-01 5.88E-01
23 singlet -84.857448 5.17 41701 239.807 2.71E-01 -3.40E-01 3.33E-01 1.38 1.46
24 singlet -84.856185 5.20 41978 238.224 3.30E-01 -1.49 4.50E-01 -3.95E-01 1.61
25 singlet -84.855364 5.23 42158 237.206 2.27E-01 1.22 -4.75E-01 -2.38E-01 1.33
26 singlet -84.852599 5.30 42765 233.839 2.25E-01 4.07E-01 -1.01E-01 -1.25 1.31
27 singlet -84.850839 5.35 43151 231.747 8.43E-02 -5.56E-02 -3.38E-02 -7.99E-01 8.02E-01
28 singlet -84.850720 5.35 43177 231.607 4.62E-03 -2.20E-02 5.98E-02 1.76E-01 1.87E-01
29 singlet -84.849558 5.38 43432 230.247 1.73E-01 -5.07E-01 1.61E-01 -1.01 1.14
30 singlet -84.848020 5.43 43770 228.471 4.87E-02 4.73E-01 -3.47E-01 1.47E-01 6.05E-01
31 singlet -84.846308 5.47 44146 226.526 8.23E-03 -8.65E-02 1.12E-01 -2.03E-01 2.47E-01
32 singlet -84.844438 5.52 44556 224.439 6.70E-04 -1.98E-02 4.01E-02 5.43E-02 7.04E-02
33 singlet -84.843893 5.54 44675 223.839 3.94E-03 1.29E-01 -6.75E-02 -8.86E-02 1.70E-01
34 singlet -84.843253 5.56 44816 223.138 7.00E-03 5.49E-03 -5.24E-02 2.20E-01 2.26E-01
35 singlet -84.841929 5.59 45106 221.700 1.21E-02 1.79E-01 8.66E-02 -2.20E-01 2.97E-01
36 singlet -84.840656 5.63 45386 220.335 1.37E-02 -6.84E-02 2.67E-01 1.54E-01 3.16E-01
37 singlet -84.839490 5.66 45642 219.100 1.37E-02 1.94E-01 -1.18E-01 2.18E-01 3.15E-01
38 singlet -84.839346 5.66 45673 218.948 3.03E-03 -4.49E-02 -1.72E-03 1.41E-01 1.48E-01
39 singlet -84.837744 5.71 46025 217.276 2.79E-04 2.93E-02 8.17E-03 -3.27E-02 4.47E-02
40 singlet -84.837440 5.71 46092 216.961 8.17E-03 -1.74E-01 1.57E-01 -5.53E-02 2.41E-01
41 singlet -84.836256 5.75 46352 215.744 2.11E-02 -2.77E-02 8.28E-02 3.77E-01 3.87E-01
42 singlet -84.833430 5.82 46972 212.896 3.75E-04 -4.34E-02 -2.69E-02 4.10E-03 5.12E-02
43 singlet -84.831794 5.87 47331 211.281 4.76E-02 -5.20E-01 5.30E-03 -2.45E-01 5.75E-01
44 singlet -84.830301 5.91 47659 209.828 5.47E-02 2.71E-01 1.25E-01 5.37E-01 6.15E-01
45 singlet -84.829311 5.94 47876 208.876 3.78E-03 -1.17E-01 -5.24E-02 -9.68E-02 1.61E-01
46 singlet -84.826858 6.00 48414 206.553 1.23E-01 8.68E-02 -9.05E-01 1.02E-01 9.15E-01
47 singlet -84.826357 6.02 48524 206.085 1.83E-03 -4.65E-02 -8.82E-02 4.96E-02 1.11E-01
48 singlet -84.825550 6.04 48701 205.336 6.74E-02 5.42E-01 4.92E-02 3.99E-01 6.75E-01
49 singlet -84.824631 6.06 48903 204.489 4.83E-03 -9.16E-02 -1.35E-01 7.64E-02 1.80E-01
50 singlet -84.824266 6.07 48983 204.154 1.10E-02 -4.71E-02 1.91E-03 2.68E-01 2.73E-01
51 singlet -84.822356 6.13 49402 202.422 1.19E-01 -4.86E-01 -6.86E-01 -3.00E-01 8.93E-01
52 singlet -84.821351 6.15 49623 201.522 2.14E-02 -5.52E-02 3.60E-01 -9.46E-02 3.77E-01
53 singlet -84.819797 6.19 49964 200.146 1.82E-02 -2.87E-03 -1.83E-01 2.93E-01 3.46E-01
54 singlet -84.819418 6.20 50047 199.814 2.09E-02 -1.80E-04 -2.74E-01 2.49E-01 3.70E-01
55 singlet -84.817698 6.25 50425 198.318 5.73E-02 -4.98E-01 -3.54E-01 -2.64E-02 6.11E-01
56 singlet -84.816925 6.27 50594 197.653 1.31E-02 1.64E-01 -1.81E-01 -1.60E-01 2.92E-01
57 singlet -84.815125 6.32 50989 196.122 1.43E-02 -3.03E-01 -4.00E-03 -1.88E-02 3.04E-01
58 singlet -84.814435 6.34 51141 195.540 1.34E-02 -1.81E-02 8.43E-02 2.81E-01 2.94E-01
59 singlet -84.812139 6.40 51645 193.633 5.20E-02 -2.53E-01 -3.90E-01 3.38E-01 5.76E-01
60 singlet -84.811518 6.42 51781 193.123 6.63E-03 -1.09E-01 -8.14E-02 1.53E-01 2.05E-01
61 singlet -84.810566 6.45 51990 192.347 1.58E-02 -1.64E-01 2.70E-01 -1.19E-02 3.16E-01
62 singlet -84.810072 6.46 52098 191.947 4.24E-02 -4.37E-01 6.11E-02 -2.69E-01 5.17E-01
63 singlet -84.809754 6.47 52168 191.690 6.53E-03 1.07E-01 1.67E-02 1.71E-01 2.03E-01
64 singlet -84.809015 6.49 52330 191.096 4.65E-02 2.35E-01 1.87E-01 -4.49E-01 5.41E-01
65 singlet -84.807341 6.53 52698 189.764 7.11E-02 4.82E-01 2.71E-01 -3.71E-01 6.66E-01
66 singlet -84.804683 6.61 53281 187.686 2.18E-02 -2.81E-01 -2.32E-01 -4.46E-02 3.67E-01
67 singlet -84.801995 6.68 53871 185.630 1.66E-02 1.80E-01 -2.63E-01 1.21E-02 3.19E-01
68 singlet -84.801059 6.70 54076 184.926 3.85E-02 8.11E-02 -1.49E-01 -4.53E-01 4.84E-01
69 singlet -84.800270 6.73 54250 184.335 8.65E-03 6.32E-02 -1.04E-01 1.93E-01 2.29E-01
70 singlet -84.799906 6.74 54329 184.064 2.44E-02 3.51E-01 -1.39E-01 7.10E-02 3.84E-01
71 singlet -84.799636 6.74 54389 183.863 5.44E-03 1.19E-01 -4.77E-02 -1.28E-01 1.81E-01
72 singlet -84.799379 6.75 54445 183.673 2.48E-02 5.43E-02 -1.30E-01 3.61E-01 3.87E-01
73 singlet -84.797110 6.81 54943 182.009 5.59E-03 -8.75E-02 2.93E-02 1.58E-01 1.83E-01
74 singlet -84.796497 6.83 55078 181.564 1.19E-02 1.52E-01 2.18E-01 -2.05E-02 2.67E-01
75 singlet -84.796142 6.84 55156 181.307 1.35E-02 -3.49E-02 -2.66E-01 -9.55E-02 2.84E-01
76 singlet -84.795961 6.84 55195 181.177 7.44E-03 3.26E-02 1.86E-01 -9.22E-02 2.10E-01
77 singlet -84.795031 6.87 55399 180.509 1.21E-02 -2.03E-01 -1.11E-01 -1.34E-01 2.68E-01
78 singlet -84.794939 6.87 55420 180.443 1.49E-03 6.84E-02 -5.04E-02 4.04E-02 9.41E-02
79 singlet -84.794852 6.87 55439 180.381 1.45E-03 1.40E-02 7.86E-03 9.15E-02 9.29E-02
80 singlet -84.794069 6.89 55611 179.824 2.86E-02 2.67E-01 1.28E-01 2.85E-01 4.11E-01
81 singlet -84.792708 6.93 55909 178.863 4.35E-02 2.05E-01 2.23E-01 4.05E-01 5.06E-01
82 singlet -84.792557 6.94 55942 178.757 1.51E-01 -6.31E-01 -1.52E-01 -6.82E-01 9.42E-01
83 singlet -84.791857 6.95 56096 178.268 3.69E-01 -3.47E-01 -3.03E-01 -1.39 1.47
84 singlet -84.790208 7.00 56458 177.124 7.90E-02 -6.05E-01 2.39E-01 1.92E-01 6.78E-01
85 singlet -84.789424 7.02 56630 176.587 2.93E-03 2.23E-02 -1.16E-01 -5.47E-02 1.30E-01
86 singlet -84.788704 7.04 56788 176.095 1.97E-02 3.02E-01 -1.49E-01 -1.68E-02 3.38E-01
87 singlet -84.788137 7.06 56912 175.710 4.52E-02 2.90E-01 -1.00E-01 4.08E-01 5.11E-01
88 singlet -84.787409 7.08 57072 175.219 3.34E-02 -2.88E-01 -3.04E-02 3.29E-01 4.39E-01
89 singlet -84.786742 7.09 57219 174.770 4.89E-02 -2.88E-01 6.09E-02 -4.41E-01 5.30E-01
90 singlet -84.786489 7.10 57274 174.600 6.30E-02 -4.38E-01 6.88E-02 4.06E-01 6.01E-01
91 singlet -84.785318 7.13 57531 173.820 2.74E-02 3.26E-01 -5.04E-02 2.19E-01 3.96E-01
92 singlet -84.785150 7.14 57568 173.709 7.69E-03 -1.60E-01 -8.13E-03 1.34E-01 2.09E-01
93 singlet -84.784997 7.14 57602 173.608 1.33E-02 -1.77E-01 2.10E-01 -7.79E-03 2.76E-01
94 singlet -84.783826 7.17 57859 172.837 1.96E-04 -1.81E-02 -2.79E-02 -2.23E-03 3.34E-02
95 singlet -84.782789 7.20 58086 172.160 1.45E-02 -2.58E-01 8.30E-02 -9.28E-02 2.87E-01
96 singlet -84.782515 7.21 58146 171.982 3.86E-03 1.02E-01 1.05E-01 -1.38E-02 1.47E-01
97 singlet -84.781938 7.22 58273 171.608 3.06E-03 4.91E-03 -7.43E-02 1.08E-01 1.31E-01
98 singlet -84.781862 7.23 58290 171.559 1.83E-02 -1.18E-01 -3.63E-02 2.97E-01 3.21E-01
99 singlet -84.781651 7.23 58336 171.422 7.03E-04 5.33E-02 2.56E-02 -2.15E-02 6.30E-02
100 singlet -84.780957 7.25 58488 170.976 6.23E-05 -4.32E-03 -3.48E-03 1.78E-02 1.87E-02
101 singlet -84.780818 7.26 58519 170.887 1.48E-02 2.53E-01 -1.37E-01 -2.24E-02 2.89E-01
102 singlet -84.779495 7.29 58809 170.043 1.25E-02 -1.13E-01 5.13E-03 -2.39E-01 2.65E-01
103 singlet -84.778984 7.31 58921 169.720 1.99E-02 1.97E-01 -2.69E-01 3.24E-03 3.33E-01
104 singlet -84.778457 7.32 59037 169.387 4.46E-02 -1.22E-01 -6.56E-02 4.79E-01 4.98E-01
105 singlet -84.778048 7.33 59127 169.130 6.58E-03 -1.07E-01 -1.14E-01 1.09E-01 1.91E-01
106 singlet -84.777732 7.34 59196 168.932 2.75E-03 -1.86E-02 5.82E-02 -1.07E-01 1.23E-01
107 singlet -84.777658 7.34 59212 168.885 2.68E-03 -4.21E-02 -3.45E-02 1.09E-01 1.22E-01
108 singlet -84.776849 7.36 59390 168.381 1.65E-02 1.98E-01 -2.22E-01 5.49E-02 3.03E-01
109 singlet -84.775933 7.39 59591 167.812 6.18E-02 3.56E-01 -3.99E-01 -2.34E-01 5.84E-01
110 singlet -84.775269 7.41 59737 167.403 2.69E-02 -2.04E-01 3.22E-01 -5.40E-02 3.85E-01
111 singlet -84.774263 7.43 59957 166.787 1.79E-03 -7.02E-02 4.55E-02 5.34E-02 9.93E-02
112 singlet -84.773353 7.46 60157 166.233 4.22E-04 -1.34E-02 -4.51E-02 -9.76E-03 4.80E-02
113 singlet -84.772943 7.47 60247 165.985 4.34E-02 -3.04E-02 -4.61E-01 1.51E-01 4.87E-01
114 singlet -84.772498 7.48 60345 165.716 3.24E-02 -1.43E-01 2.99E-01 2.57E-01 4.20E-01
115 singlet -84.772207 7.49 60409 165.541 1.28E-02 3.50E-02 2.02E-01 -1.65E-01 2.64E-01
116 singlet -84.772091 7.49 60434 165.471 1.21E-02 -3.03E-02 -2.41E-01 -8.27E-02 2.57E-01
117 singlet -84.771840 7.50 60489 165.320 2.29E-02 -1.31E-01 -3.16E-01 -8.60E-02 3.53E-01
118 singlet -84.771831 7.50 60491 165.315 2.78E-02 -1.55E-01 -1.80E-01 3.07E-01 3.89E-01
119 singlet -84.770889 7.53 60698 164.752 2.86E-02 1.57E-01 1.10E-01 3.44E-01 3.94E-01
120 singlet -84.770461 7.54 60792 164.497 3.67E-02 -3.79E-02 -3.47E-01 2.77E-01 4.46E-01
121 singlet -84.770366 7.54 60813 164.441 2.63E-03 -3.43E-02 1.05E-01 -4.36E-02 1.19E-01
122 singlet -84.769146 7.57 61080 163.720 6.32E-02 2.77E-01 3.07E-02 5.12E-01 5.83E-01
123 singlet -84.768098 7.60 61311 163.106 1.79E-02 1.32E-01 -2.50E-01 1.26E-01 3.10E-01
124 singlet -84.767892 7.61 61356 162.986 2.96E-02 -9.68E-02 -2.97E-01 -2.46E-01 3.98E-01
125 singlet -84.767661 7.61 61406 162.851 4.99E-02 -2.35E-02 3.57E-01 3.73E-01 5.17E-01
126 singlet -84.767262 7.62 61494 162.619 1.18E-01 -6.48E-02 4.25E-01 -6.71E-01 7.97E-01
127 singlet -84.767177 7.63 61513 162.570 1.55E-01 -2.52E-01 5.46E-01 6.85E-01 9.12E-01
128 singlet -84.766050 7.66 61760 161.919 4.39E-02 8.64E-02 -4.08E-01 2.44E-01 4.84E-01
129 singlet -84.765326 7.68 61919 161.503 3.93E-02 2.83E-01 -3.27E-01 -1.48E-01 4.57E-01
130 singlet -84.765155 7.68 61956 161.406 2.58E-02 2.10E-01 1.45E-01 2.67E-01 3.70E-01
131 singlet -84.764838 7.69 62026 161.225 3.33E-03 -8.00E-02 6.67E-02 8.28E-02 1.33E-01
132 singlet -84.764235 7.71 62158 160.881 2.36E-02 2.56E-01 -2.44E-01 1.23E-03 3.53E-01
133 singlet -84.762763 7.75 62481 160.049 6.59E-03 1.30E-01 1.56E-02 -1.32E-01 1.86E-01
134 singlet -84.762275 7.76 62589 159.775 7.75E-03 1.49E-01 -2.96E-02 -1.32E-01 2.01E-01
135 singlet -84.762165 7.76 62613 159.714 2.93E-03 1.29E-02 1.22E-01 -1.57E-02 1.24E-01
136 singlet -84.761601 7.78 62736 159.399 1.97E-03 -9.46E-02 -3.71E-02 5.93E-03 1.01E-01
137 singlet -84.761362 7.78 62789 159.266 3.02E-02 -3.44E-01 -1.96E-01 3.85E-02 3.98E-01
138 singlet -84.760795 7.80 62913 158.950 1.37E-01 6.93E-01 4.56E-01 1.69E-01 8.47E-01
139 singlet -84.760388 7.81 63003 158.725 1.46E-02 -1.31E-01 2.31E-01 7.45E-02 2.76E-01
140 singlet -84.760097 7.82 63067 158.564 3.14E-03 -9.48E-02 -6.66E-02 -5.46E-02 1.28E-01
141 singlet -84.759937 7.82 63102 158.476 1.68E-03 -2.00E-02 8.23E-02 4.03E-02 9.39E-02
142 singlet -84.759275 7.84 63247 158.112 1.76E-02 -1.27E-01 -1.61E-01 2.22E-01 3.03E-01
143 singlet -84.759007 7.85 63306 157.965 1.48E-03 -5.10E-02 5.68E-03 -7.14E-02 8.79E-02
144 singlet -84.758764 7.86 63359 157.832 1.94E-02 -1.42E-01 1.64E-01 -2.32E-01 3.18E-01
145 singlet -84.758489 7.86 63420 157.682 1.85E-02 2.98E-01 7.25E-02 4.66E-02 3.10E-01
146 singlet -84.757347 7.89 63670 157.061 5.93E-02 4.52E-01 -6.32E-02 -3.13E-01 5.53E-01
147 singlet -84.756532 7.92 63849 156.621 2.66E-02 -3.41E-01 -1.10E-01 -9.03E-02 3.70E-01
148 singlet -84.756353 7.92 63888 156.525 8.35E-03 -5.96E-02 9.16E-02 -1.76E-01 2.07E-01
149 singlet -84.755370 7.95 64104 155.998 2.83E-02 3.67E-01 9.90E-02 2.76E-02 3.81E-01
150 singlet -84.754816 7.96 64226 155.703 5.82E-03 1.43E-01 -8.73E-02 -3.87E-02 1.72E-01
151 singlet -84.754708 7.97 64249 155.645 8.90E-03 1.88E-01 1.84E-03 9.96E-02 2.13E-01
152 singlet -84.754567 7.97 64280 155.570 1.55E-02 -2.44E-01 -1.29E-01 -5.64E-02 2.82E-01
153 singlet -84.753769 7.99 64455 155.148 8.17E-03 -1.14E-02 1.51E-01 -1.36E-01 2.04E-01
154 singlet -84.753737 7.99 64462 155.131 1.27E-02 1.36E-01 1.35E-01 1.67E-01 2.55E-01
155 singlet -84.752960 8.01 64633 154.721 7.47E-03 -4.95E-02 4.20E-02 -1.83E-01 1.95E-01
156 singlet -84.752474 8.03 64740 154.467 2.25E-02 -1.17E-01 2.15E-01 2.33E-01 3.38E-01
157 singlet -84.752334 8.03 64770 154.393 3.20E-02 8.09E-02 -1.98E-01 -3.41E-01 4.03E-01
158 singlet -84.751549 8.05 64943 153.984 9.86E-03 1.96E-01 3.40E-02 1.01E-01 2.23E-01
159 singlet -84.751246 8.06 65009 153.826 9.57E-04 9.33E-03 3.98E-02 5.63E-02 6.96E-02
160 singlet -84.750860 8.07 65094 153.626 4.86E-02 1.86E-02 2.56E-01 -4.24E-01 4.96E-01
161 singlet -84.750661 8.08 65138 153.523 2.20E-02 -6.14E-02 2.59E-01 2.01E-01 3.33E-01
162 singlet -84.750280 8.09 65221 153.326 3.66E-03 -3.48E-02 1.28E-01 -2.78E-02 1.35E-01
163 singlet -84.750076 8.09 65266 153.221 7.23E-03 -1.37E-01 8.76E-03 1.32E-01 1.91E-01
164 singlet -84.749563 8.11 65378 152.957 3.66E-03 -6.79E-02 -1.11E-01 -3.67E-02 1.35E-01
165 singlet -84.748771 8.13 65552 152.551 2.69E-03 6.89E-02 -8.47E-02 4.00E-02 1.16E-01
166 singlet -84.748108 8.15 65698 152.214 2.33E-02 5.95E-02 3.32E-01 -5.50E-02 3.41E-01
167 singlet -84.747752 8.16 65776 152.033 8.16E-03 1.34E-01 6.93E-02 1.34E-01 2.02E-01
168 singlet -84.747350 8.17 65864 151.829 4.60E-03 4.51E-02 2.98E-02 -1.41E-01 1.51E-01
169 singlet -84.747029 8.17 65935 151.667 2.13E-02 -2.65E-01 -6.30E-02 1.78E-01 3.26E-01
170 singlet -84.746713 8.18 66004 151.507 2.70E-02 -1.22E-01 -3.46E-01 -4.91E-03 3.67E-01
171 singlet -84.746423 8.19 66068 151.362 1.62E-02 1.70E-01 -2.15E-01 -7.52E-02 2.84E-01
172 singlet -84.746100 8.20 66138 151.200 6.26E-02 4.00E-01 2.09E-01 3.27E-01 5.58E-01
173 singlet -84.745716 8.21 66223 151.007 1.69E-02 -1.14E-01 2.41E-01 1.12E-01 2.90E-01
174 singlet -84.745324 8.22 66309 150.811 2.28E-02 -1.56E-01 2.81E-02 2.97E-01 3.37E-01
175 singlet -84.745081 8.23 66362 150.690 4.76E-03 1.39E-01 2.06E-02 6.15E-02 1.53E-01
176 singlet -84.744851 8.23 66413 150.576 1.40E-03 2.19E-02 6.41E-02 -4.86E-02 8.34E-02
177 singlet -84.744553 8.24 66478 150.427 3.51E-03 -3.65E-02 1.03E-01 7.36E-02 1.31E-01
178 singlet -84.744340 8.25 66525 150.321 2.08E-02 5.66E-02 -3.03E-01 8.85E-02 3.21E-01
179 singlet -84.743910 8.26 66619 150.109 4.55E-03 -8.51E-02 3.96E-02 -1.17E-01 1.50E-01
180 singlet -84.743802 8.26 66643 150.055 3.24E-03 -6.62E-02 1.06E-01 -1.49E-02 1.26E-01
181 singlet -84.743733 8.26 66658 150.021 3.79E-03 7.21E-02 1.00E-01 5.85E-02 1.36E-01
182 singlet -84.742709 8.29 66883 149.517 1.14E-02 -8.14E-02 -1.08E-01 -1.94E-01 2.37E-01
183 singlet -84.742241 8.31 66986 149.287 2.44E-02 -1.60E-01 -2.24E-01 2.09E-01 3.46E-01
184 singlet -84.741929 8.31 67054 149.135 1.28E-03 -5.61E-02 -3.96E-02 -3.96E-02 7.93E-02
185 singlet -84.740901 8.34 67280 148.635 5.88E-03 6.18E-02 1.00E-01 -1.22E-01 1.69E-01
186 singlet -84.739949 8.37 67489 148.175 4.48E-03 9.23E-02 -1.10E-01 3.28E-02 1.47E-01
187 singlet -84.739761 8.37 67530 148.084 2.29E-02 2.65E-01 1.65E-01 1.19E-01 3.34E-01
188 singlet -84.739534 8.38 67580 147.975 4.12E-02 -4.10E-01 -1.80E-01 8.09E-03 4.48E-01
189 singlet -84.739284 8.39 67634 147.855 2.15E-02 -2.91E-01 -5.36E-02 1.31E-01 3.24E-01
190 singlet -84.738961 8.39 67705 147.701 6.91E-03 -3.37E-02 -7.44E-02 1.64E-01 1.83E-01
191 singlet -84.738386 8.41 67832 147.426 1.19E-02 8.28E-02 1.41E-01 -1.76E-01 2.41E-01
192 singlet -84.738201 8.41 67872 147.337 1.05E-02 -1.01E-01 1.99E-01 3.56E-02 2.26E-01
193 singlet -84.737738 8.43 67974 147.117 8.04E-03 2.15E-02 -1.68E-01 1.00E-01 1.97E-01
194 singlet -84.736701 8.46 68201 146.626 3.25E-03 1.16E-01 4.28E-02 -1.61E-02 1.25E-01
195 singlet -84.736321 8.47 68285 146.447 1.06E-04 -1.55E-02 7.17E-03 -1.49E-02 2.28E-02
196 singlet -84.736198 8.47 68312 146.389 5.69E-03 -1.07E-01 3.90E-02 -1.19E-01 1.65E-01
197 singlet -84.736040 8.47 68346 146.315 9.49E-03 -1.88E-01 -9.91E-02 1.86E-02 2.13E-01
198 singlet -84.735035 8.50 68567 145.844 1.34E-03 -4.42E-02 -6.02E-02 -2.92E-02 8.03E-02
199 singlet -84.734872 8.51 68603 145.768 8.25E-04 -4.54E-02 1.80E-02 -3.96E-02 6.29E-02
200 singlet -84.734746 8.51 68630 145.710 7.73E-03 3.64E-02 1.55E-01 1.07E-01 1.92E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.41Osc. strength : 1.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.0057 105a -8.5925 80.35
102a -13.0057 106a -8.2743 1.19
102a -13.0057 107a -7.9552 14.3
102a -13.0057 108a -7.7156 2.3
103a -12.8935 105a -8.5925 1.25

2 singlet∆E (eV): 3.45Osc. strength : 2.62E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -12.8935 108a -7.7156 1.52
104a -12.8501 106a -8.2743 6.25
104a -12.8501 107a -7.9552 21.69
104a -12.8501 108a -7.7156 67.45

3 singlet∆E (eV): 3.45Osc. strength : 4.52E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.0057 105a -8.5925 14.47
102a -13.0057 106a -8.2743 4.54
102a -13.0057 107a -7.9552 69.57
102a -13.0057 108a -7.7156 8.78

4 singlet∆E (eV): 3.52Osc. strength : 4.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -12.8935 106a -8.2743 1.11
104a -12.8501 105a -8.5925 35.78
104a -12.8501 106a -8.2743 56.71
104a -12.8501 108a -7.7156 5.46

5 singlet∆E (eV): 3.55Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 105a -8.5925 9.93
102a -13.0057 105a -8.5925 1.45
103a -12.8935 105a -8.5925 83.63
104a -12.8501 106a -8.2743 1.25

6 singlet∆E (eV): 3.75Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 105a -8.5925 26.54
101a -13.1678 105a -8.5925 8.61
101a -13.1678 106a -8.2743 32.06
103a -12.8935 105a -8.5925 1.55
103a -12.8935 106a -8.2743 28.08

7 singlet∆E (eV): 3.78Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 105a -8.5925 43.28
100a -13.3618 106a -8.2743 3.26
101a -13.1678 105a -8.5925 36.48
101a -13.1678 106a -8.2743 3.94
103a -12.8935 105a -8.5925 8.25
103a -12.8935 106a -8.2743 1.56
104a -12.8501 105a -8.5925 1.02

8 singlet∆E (eV): 3.82Osc. strength : 1.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -12.8935 105a -8.5925 2.61
104a -12.8501 105a -8.5925 61.89
104a -12.8501 106a -8.2743 33.29

9 singlet∆E (eV): 3.95Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 105a -8.5925 13.25
101a -13.1678 105a -8.5925 35.97
103a -12.8935 106a -8.2743 48.34

10 singlet∆E (eV): 4.04Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 105a -8.5925 2.22
100a -13.3618 106a -8.2743 2.61
101a -13.1678 105a -8.5925 16.79
101a -13.1678 106a -8.2743 57.02
103a -12.8935 106a -8.2743 19.01

11 singlet∆E (eV): 4.22Osc. strength : 2.17E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.0057 105a -8.5925 3.48
102a -13.0057 106a -8.2743 93.98
102a -13.0057 107a -7.9552 2.3

12 singlet∆E (eV): 4.38Osc. strength : 7.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 106a -8.2743 4.85
101a -13.1678 107a -7.9552 1.02
103a -12.8935 107a -7.9552 86.98
104a -12.8501 107a -7.9552 3.84

13 singlet∆E (eV): 4.41Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 105a -8.5925 2.62
100a -13.3618 106a -8.2743 85.49
100a -13.3618 107a -7.9552 1.02
101a -13.1678 106a -8.2743 4.29
103a -12.8935 107a -7.9552 4.06

14 singlet∆E (eV): 4.49Osc. strength : 1.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -12.8935 107a -7.9552 3.71
104a -12.8501 107a -7.9552 73.32
104a -12.8501 108a -7.7156 21.98

15 singlet∆E (eV): 4.55Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 105a -8.5925 98.21

16 singlet∆E (eV): 4.62Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 107a -7.9552 1.3
101a -13.1678 107a -7.9552 10.44
101a -13.1678 108a -7.7156 1.19
103a -12.8935 108a -7.7156 83.12
104a -12.8501 108a -7.7156 1.63

17 singlet∆E (eV): 4.68Osc. strength : 9.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -13.1678 107a -7.9552 80.54
101a -13.1678 108a -7.7156 7.58
103a -12.8935 108a -7.7156 7.8

18 singlet∆E (eV): 4.82Osc. strength : 7.07E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.0057 107a -7.9552 11.53
102a -13.0057 108a -7.7156 88.04

19 singlet∆E (eV): 4.89Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 106a -8.2743 97.66
103a -12.8935 110a -6.8353 1.07

20 singlet∆E (eV): 4.99Osc. strength : 2.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 107a -7.9552 37.72
100a -13.3618 108a -7.7156 24.88
101a -13.1678 107a -7.9552 1.84
101a -13.1678 108a -7.7156 26.22
103a -12.8935 109a -7.0976 1.36
103a -12.8935 110a -6.8353 1.56

21 singlet∆E (eV): 5.02Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 105a -8.5925 92.49
103a -12.8935 109a -7.0976 1.68
103a -12.8935 110a -6.8353 2.84

22 singlet∆E (eV): 5.02Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 105a -8.5925 7.16
99a -13.9294 106a -8.2743 1.08
99a -13.9294 108a -7.7156 2.21
99a -13.9294 109a -7.0976 9.98
99a -13.9294 110a -6.8353 2.22
99a -13.9294 111a -6.6705 2.09
100a -13.3618 107a -7.9552 1.21
100a -13.3618 108a -7.7156 3.43
101a -13.1678 110a -6.8353 2.89
103a -12.8935 109a -7.0976 21.58

23 singlet∆E (eV): 5.17Osc. strength : 2.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 109a -7.0976 2.09
100a -13.3618 107a -7.9552 2.04
100a -13.3618 108a -7.7156 11.29
101a -13.1678 108a -7.7156 15.2
101a -13.1678 109a -7.0976 5.3
103a -12.8935 109a -7.0976 17.17
103a -12.8935 110a -6.8353 11.08
103a -12.8935 111a -6.6705 1.43
104a -12.8501 109a -7.0976 26.23
104a -12.8501 111a -6.6705 1.71

24 singlet∆E (eV): 5.20Osc. strength : 3.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 107a -7.9552 9.39
100a -13.3618 108a -7.7156 28.08
101a -13.1678 109a -7.0976 2.15
102a -13.0057 109a -7.0976 1.57
103a -12.8935 109a -7.0976 30.64
103a -12.8935 110a -6.8353 4.28
103a -12.8935 111a -6.6705 2.56
104a -12.8501 109a -7.0976 12.72

25 singlet∆E (eV): 5.23Osc. strength : 2.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 107a -7.9552 2.39
100a -13.3618 107a -7.9552 7.23
100a -13.3618 108a -7.7156 24.68
101a -13.1678 108a -7.7156 1.52
101a -13.1678 109a -7.0976 2.39
102a -13.0057 109a -7.0976 2.44
103a -12.8935 109a -7.0976 3.72
103a -12.8935 110a -6.8353 1.02
104a -12.8501 109a -7.0976 46.95
104a -12.8501 111a -6.6705 1.23

26 singlet∆E (eV): 5.30Osc. strength : 2.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 107a -7.9552 41.48
100a -13.3618 107a -7.9552 7.38
100a -13.3618 109a -7.0976 1.08
101a -13.1678 107a -7.9552 1.16
101a -13.1678 108a -7.7156 22.28
101a -13.1678 109a -7.0976 1.59
102a -13.0057 109a -7.0976 3.62
103a -12.8935 108a -7.7156 1.47
103a -12.8935 109a -7.0976 1.93
103a -12.8935 111a -6.6705 4.15

27 singlet∆E (eV): 5.35Osc. strength : 8.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 106a -8.2743 2.24
99a -13.9294 107a -7.9552 38.98
100a -13.3618 107a -7.9552 2.62
101a -13.1678 108a -7.7156 5.07
101a -13.1678 109a -7.0976 11.79
102a -13.0057 109a -7.0976 29.26
103a -12.8935 111a -6.6705 3.73

28 singlet∆E (eV): 5.35Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 106a -8.2743 96.63

29 singlet∆E (eV): 5.38Osc. strength : 1.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 107a -7.9552 1.08
100a -13.3618 107a -7.9552 3.7
101a -13.1678 108a -7.7156 1.53
101a -13.1678 109a -7.0976 36.01
101a -13.1678 111a -6.6705 1.55
102a -13.0057 109a -7.0976 48.12
103a -12.8935 109a -7.0976 1.04
103a -12.8935 110a -6.8353 1.48

30 singlet∆E (eV): 5.43Osc. strength : 4.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 105a -8.5925 1.09
99a -13.9294 107a -7.9552 9.09
100a -13.3618 107a -7.9552 7.19
100a -13.3618 108a -7.7156 1.62
100a -13.3618 109a -7.0976 4.64
101a -13.1678 108a -7.7156 2.98
101a -13.1678 109a -7.0976 31.2
102a -13.0057 109a -7.0976 11.04
103a -12.8935 109a -7.0976 3.08
103a -12.8935 111a -6.6705 19.15

31 singlet∆E (eV): 5.47Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 105a -8.5925 94.56
97a -14.8482 106a -8.2743 1.32

32 singlet∆E (eV): 5.52Osc. strength : 6.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -12.8935 110a -6.8353 2.19
104a -12.8501 109a -7.0976 1.34
104a -12.8501 110a -6.8353 92.57
104a -12.8501 111a -6.6705 2.87

33 singlet∆E (eV): 5.54Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 108a -7.7156 6.03
100a -13.3618 109a -7.0976 41.02
101a -13.1678 111a -6.6705 1.82
103a -12.8935 109a -7.0976 1.37
103a -12.8935 111a -6.6705 26.09
104a -12.8501 111a -6.6705 15.57

34 singlet∆E (eV): 5.56Osc. strength : 7.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 109a -7.0976 12.32
103a -12.8935 111a -6.6705 5.57
104a -12.8501 109a -7.0976 2.48
104a -12.8501 110a -6.8353 2.93
104a -12.8501 111a -6.6705 70.71
104a -12.8501 113a -5.8161 1.37
104a -12.8501 114a -5.5899 1.04

35 singlet∆E (eV): 5.59Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 108a -7.7156 68.4
99a -13.9294 109a -7.0976 2.35
100a -13.3618 109a -7.0976 14.65
101a -13.1678 110a -6.8353 1.2
103a -12.8935 110a -6.8353 5.28
103a -12.8935 111a -6.6705 2.02
104a -12.8501 111a -6.6705 1.17

36 singlet∆E (eV): 5.63Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 107a -7.9552 1.84
99a -13.9294 108a -7.7156 15.44
99a -13.9294 110a -6.8353 3.15
100a -13.3618 107a -7.9552 3.7
100a -13.3618 109a -7.0976 18.49
100a -13.3618 110a -6.8353 1.63
101a -13.1678 108a -7.7156 2.82
101a -13.1678 110a -6.8353 3.87
101a -13.1678 111a -6.6705 7.5
102a -13.0057 110a -6.8353 2.63

37 singlet∆E (eV): 5.66Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 108a -7.7156 2.57
101a -13.1678 110a -6.8353 18.4
102a -13.0057 110a -6.8353 63.3
102a -13.0057 111a -6.6705 4.71
103a -12.8935 110a -6.8353 3.72
103a -12.8935 111a -6.6705 1.19

38 singlet∆E (eV): 5.66Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 107a -7.9552 1.75
99a -13.9294 108a -7.7156 1.91
99a -13.9294 109a -7.0976 1.06
101a -13.1678 110a -6.8353 58.03
102a -13.0057 110a -6.8353 27.16
103a -12.8935 110a -6.8353 4.08

39 singlet∆E (eV): 5.71Osc. strength : 2.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 107a -7.9552 83.86
98a -14.1370 108a -7.7156 3.7
98a -14.1370 109a -7.0976 2.95
98a -14.1370 110a -6.8353 3.76
101a -13.1678 110a -6.8353 1.56
101a -13.1678 111a -6.6705 2.22

40 singlet∆E (eV): 5.71Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.0057 109a -7.0976 1.37
102a -13.0057 110a -6.8353 4.54
102a -13.0057 111a -6.6705 83.86
102a -13.0057 112a -6.1086 5.94

41 singlet∆E (eV): 5.75Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 106a -8.2743 1.14
98a -14.1370 107a -7.9552 3.07
99a -13.9294 110a -6.8353 1.67
100a -13.3618 110a -6.8353 1.14
101a -13.1678 109a -7.0976 2.83
101a -13.1678 110a -6.8353 2.81
101a -13.1678 111a -6.6705 74.69
103a -12.8935 111a -6.6705 3.4

42 singlet∆E (eV): 5.82Osc. strength : 3.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 107a -7.9552 7.69
98a -14.1370 108a -7.7156 34
98a -14.1370 109a -7.0976 45.66
98a -14.1370 110a -6.8353 1.26
98a -14.1370 111a -6.6705 6.73
101a -13.1678 111a -6.6705 1.67

43 singlet∆E (eV): 5.87Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -15.1552 105a -8.5925 35.64
96a -15.1552 106a -8.2743 6.22
97a -14.8482 106a -8.2743 14.29
100a -13.3618 110a -6.8353 30.29
101a -13.1678 111a -6.6705 1.14
102a -13.0057 112a -6.1086 1.94

44 singlet∆E (eV): 5.91Osc. strength : 5.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -15.1552 105a -8.5925 11.28
96a -15.1552 106a -8.2743 4.87
97a -14.8482 106a -8.2743 6.98
99a -13.9294 110a -6.8353 1.03
100a -13.3618 109a -7.0976 1.06
100a -13.3618 110a -6.8353 44.4
100a -13.3618 111a -6.6705 21.39
103a -12.8935 110a -6.8353 1.4

45 singlet∆E (eV): 5.94Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -15.1552 105a -8.5925 1.93
96a -15.1552 106a -8.2743 2.64
97a -14.8482 106a -8.2743 4.93
100a -13.3618 109a -7.0976 1.07
100a -13.3618 110a -6.8353 14.19
100a -13.3618 111a -6.6705 62.34
100a -13.3618 112a -6.1086 2.03
102a -13.0057 112a -6.1086 1.76
103a -12.8935 112a -6.1086 1.7

46 singlet∆E (eV): 6.00Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 107a -7.9552 1.06
94a -16.0762 107a -7.9552 1.13
94a -16.0762 108a -7.7156 4.55
95a -15.3934 105a -8.5925 4.86
96a -15.1552 105a -8.5925 18.71
96a -15.1552 106a -8.2743 4.25
97a -14.8482 106a -8.2743 43.31
97a -14.8482 108a -7.7156 2.72
100a -13.3618 111a -6.6705 1.65
103a -12.8935 112a -6.1086 3.76

47 singlet∆E (eV): 6.02Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 108a -7.7156 47.57
98a -14.1370 109a -7.0976 35.86
98a -14.1370 110a -6.8353 10.03
98a -14.1370 111a -6.6705 2.91

48 singlet∆E (eV): 6.04Osc. strength : 6.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 110a -6.8353 1.08
100a -13.3618 112a -6.1086 1.96
102a -13.0057 111a -6.6705 4.07
102a -13.0057 112a -6.1086 57.98
102a -13.0057 115a -5.4189 3.9
102a -13.0057 116a -5.2844 1.62
103a -12.8935 112a -6.1086 22.45

49 singlet∆E (eV): 6.06Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 105a -8.5925 77.5
96a -15.1552 106a -8.2743 15.1
97a -14.8482 106a -8.2743 2.75

50 singlet∆E (eV): 6.07Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 105a -8.5925 4.17
96a -15.1552 106a -8.2743 15.31
97a -14.8482 106a -8.2743 1.04
100a -13.3618 110a -6.8353 1.28
100a -13.3618 111a -6.6705 3.43
100a -13.3618 112a -6.1086 3.64
102a -13.0057 112a -6.1086 11.79
103a -12.8935 112a -6.1086 46.75
104a -12.8501 112a -6.1086 2.3

51 singlet∆E (eV): 6.13Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 107a -7.9552 4.04
95a -15.3934 105a -8.5925 9.84
96a -15.1552 105a -8.5925 14.45
96a -15.1552 106a -8.2743 44.86
100a -13.3618 112a -6.1086 2.3
102a -13.0057 112a -6.1086 6.27
103a -12.8935 112a -6.1086 7.52

52 singlet∆E (eV): 6.15Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 107a -7.9552 17.89
97a -14.8482 108a -7.7156 3.79
104a -12.8501 111a -6.6705 2.56
104a -12.8501 112a -6.1086 7.86
104a -12.8501 113a -5.8161 47.26
104a -12.8501 114a -5.5899 9.11
104a -12.8501 115a -5.4189 3.14
104a -12.8501 117a -4.9412 1.76

53 singlet∆E (eV): 6.19Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 106a -8.2743 1.24
97a -14.8482 107a -7.9552 47.88
98a -14.1370 108a -7.7156 4.53
98a -14.1370 110a -6.8353 28.17
104a -12.8501 113a -5.8161 8.48
104a -12.8501 114a -5.5899 3.04

54 singlet∆E (eV): 6.20Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 106a -8.2743 1.13
97a -14.8482 107a -7.9552 22.84
98a -14.1370 107a -7.9552 1.64
98a -14.1370 108a -7.7156 8.28
98a -14.1370 110a -6.8353 54.32
104a -12.8501 113a -5.8161 5.17
104a -12.8501 114a -5.5899 2.04

55 singlet∆E (eV): 6.25Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 110a -6.8353 2.62
99a -13.9294 109a -7.0976 51.1
99a -13.9294 111a -6.6705 22.58
100a -13.3618 112a -6.1086 2.84
101a -13.1678 110a -6.8353 1.96
101a -13.1678 112a -6.1086 1.58
103a -12.8935 110a -6.8353 4.94
103a -12.8935 113a -5.8161 2.61

56 singlet∆E (eV): 6.27Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 107a -7.9552 1.46
103a -12.8935 112a -6.1086 2.51
104a -12.8501 112a -6.1086 81.8
104a -12.8501 113a -5.8161 7.25
104a -12.8501 114a -5.5899 1.89
104a -12.8501 115a -5.4189 1.11

57 singlet∆E (eV): 6.32Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 109a -7.0976 3.8
99a -13.9294 111a -6.6705 2.86
100a -13.3618 111a -6.6705 2.26
100a -13.3618 112a -6.1086 46.23
100a -13.3618 115a -5.4189 1.98
101a -13.1678 112a -6.1086 18.35
103a -12.8935 112a -6.1086 5.54
103a -12.8935 113a -5.8161 7.84
103a -12.8935 115a -5.4189 2.27

58 singlet∆E (eV): 6.34Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 112a -6.1086 9.96
100a -13.3618 113a -5.8161 1.73
101a -13.1678 113a -5.8161 22.6
101a -13.1678 114a -5.5899 4.08
101a -13.1678 115a -5.4189 1.29
101a -13.1678 117a -4.9412 1.03
103a -12.8935 112a -6.1086 2.04
103a -12.8935 113a -5.8161 48.44
104a -12.8501 112a -6.1086 1.02

59 singlet∆E (eV): 6.40Osc. strength : 5.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 106a -8.2743 2.2
96a -15.1552 107a -7.9552 7.69
96a -15.1552 108a -7.7156 1.11
97a -14.8482 106a -8.2743 3
97a -14.8482 107a -7.9552 2.59
97a -14.8482 108a -7.7156 53.42
99a -13.9294 111a -6.6705 1.7
101a -13.1678 113a -5.8161 4.39
101a -13.1678 114a -5.5899 1.21
103a -12.8935 113a -5.8161 2.34

60 singlet∆E (eV): 6.42Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 106a -8.2743 91.54
96a -15.1552 106a -8.2743 1.4
96a -15.1552 107a -7.9552 1.59

61 singlet∆E (eV): 6.45Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 108a -7.7156 1.05
99a -13.9294 111a -6.6705 1.13
101a -13.1678 113a -5.8161 4.17
101a -13.1678 114a -5.5899 2.54
103a -12.8935 113a -5.8161 3.01
103a -12.8935 114a -5.5899 4.87
104a -12.8501 113a -5.8161 15.68
104a -12.8501 114a -5.5899 57.21
104a -12.8501 120a -4.7947 2.21

62 singlet∆E (eV): 6.46Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 107a -7.9552 1.45
96a -15.1552 107a -7.9552 69.53
97a -14.8482 108a -7.7156 7.2
100a -13.3618 112a -6.1086 1.01
101a -13.1678 112a -6.1086 2.01
101a -13.1678 113a -5.8161 1.41
101a -13.1678 114a -5.5899 1.18
103a -12.8935 114a -5.5899 1.97

63 singlet∆E (eV): 6.47Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -15.1552 107a -7.9552 2.5
100a -13.3618 112a -6.1086 14.3
101a -13.1678 112a -6.1086 67
101a -13.1678 115a -5.4189 4.27
103a -12.8935 113a -5.8161 2.16
103a -12.8935 115a -5.4189 3.6

64 singlet∆E (eV): 6.49Osc. strength : 4.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 106a -8.2743 1.16
97a -14.8482 108a -7.7156 19.93
99a -13.9294 111a -6.6705 2.94
101a -13.1678 113a -5.8161 12.98
101a -13.1678 114a -5.5899 1.99
103a -12.8935 113a -5.8161 12.76
103a -12.8935 114a -5.5899 20.39
104a -12.8501 113a -5.8161 5.24
104a -12.8501 114a -5.5899 10.3
104a -12.8501 120a -4.7947 1.28

65 singlet∆E (eV): 6.53Osc. strength : 7.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 106a -8.2743 1.48
95a -15.3934 109a -7.0976 1.23
95a -15.3934 110a -6.8353 7.02
96a -15.1552 107a -7.9552 1.85
99a -13.9294 109a -7.0976 4.68
99a -13.9294 110a -6.8353 8.46
99a -13.9294 111a -6.6705 42.62
99a -13.9294 112a -6.1086 2.77
101a -13.1678 110a -6.8353 1.56
101a -13.1678 113a -5.8161 6.5

66 singlet∆E (eV): 6.61Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 105a -8.5925 1
95a -15.3934 110a -6.8353 1.38
99a -13.9294 109a -7.0976 1.05
99a -13.9294 111a -6.6705 4.18
101a -13.1678 113a -5.8161 28.94
101a -13.1678 114a -5.5899 5.7
103a -12.8935 113a -5.8161 4.21
103a -12.8935 114a -5.5899 38.99
103a -12.8935 115a -5.4189 1.9

67 singlet∆E (eV): 6.68Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -15.1552 107a -7.9552 1.2
102a -13.0057 112a -6.1086 2.87
102a -13.0057 113a -5.8161 66.22
102a -13.0057 114a -5.5899 3.43
102a -13.0057 115a -5.4189 4.61
102a -13.0057 116a -5.2844 15.15

68 singlet∆E (eV): 6.70Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 105a -8.5925 23.47
96a -15.1552 108a -7.7156 1.86
101a -13.1678 113a -5.8161 2.04
101a -13.1678 114a -5.5899 41.52
103a -12.8935 113a -5.8161 1.15
103a -12.8935 114a -5.5899 11.46
103a -12.8935 115a -5.4189 6.21
103a -12.8935 120a -4.7947 1.74

69 singlet∆E (eV): 6.73Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 105a -8.5925 14.37
96a -15.1552 108a -7.7156 37.98
101a -13.1678 114a -5.5899 16.42
103a -12.8935 113a -5.8161 1.76
103a -12.8935 114a -5.5899 3.21
103a -12.8935 115a -5.4189 12.9
103a -12.8935 116a -5.2844 3.69

70 singlet∆E (eV): 6.74Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 105a -8.5925 1.77
95a -15.3934 107a -7.9552 1.51
96a -15.1552 108a -7.7156 37.67
103a -12.8935 113a -5.8161 1.32
103a -12.8935 115a -5.4189 18.82
103a -12.8935 116a -5.2844 6.71
104a -12.8501 115a -5.4189 17.22

71 singlet∆E (eV): 6.74Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 105a -8.5925 54.72
94a -16.0762 106a -8.2743 1.62
96a -15.1552 108a -7.7156 5.77
101a -13.1678 113a -5.8161 2.72
101a -13.1678 114a -5.5899 4.63
103a -12.8935 115a -5.4189 19.6
103a -12.8935 116a -5.2844 3.41

72 singlet∆E (eV): 6.75Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -15.1552 108a -7.7156 7.52
101a -13.1678 114a -5.5899 2.96
103a -12.8935 115a -5.4189 6.13
103a -12.8935 116a -5.2844 1.27
104a -12.8501 112a -6.1086 1.91
104a -12.8501 114a -5.5899 1.77
104a -12.8501 115a -5.4189 62.82
104a -12.8501 117a -4.9412 2.9
104a -12.8501 120a -4.7947 2.97

73 singlet∆E (eV): 6.81Osc. strength : 5.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 109a -7.0976 76.51
97a -14.8482 111a -6.6705 4.87
98a -14.1370 109a -7.0976 1.25
98a -14.1370 111a -6.6705 8.33

74 singlet∆E (eV): 6.83Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -16.2622 105a -8.5925 1.65
95a -15.3934 107a -7.9552 78.74
96a -15.1552 107a -7.9552 1.67
101a -13.1678 114a -5.5899 1.33
102a -13.0057 113a -5.8161 1.12
102a -13.0057 115a -5.4189 2.49
103a -12.8935 115a -5.4189 3.35

75 singlet∆E (eV): 6.84Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 113a -5.8161 2.8
100a -13.3618 116a -5.2844 1.69
102a -13.0057 112a -6.1086 3.94
102a -13.0057 113a -5.8161 9.27
102a -13.0057 115a -5.4189 50.61
102a -13.0057 117a -4.9412 2.63
102a -13.0057 118a -4.9029 3.61
102a -13.0057 119a -4.8220 1.65
102a -13.0057 120a -4.7947 1.67
103a -12.8935 115a -5.4189 1.87

76 singlet∆E (eV): 6.84Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 107a -7.9552 5.6
100a -13.3618 112a -6.1086 3.68
100a -13.3618 113a -5.8161 10.13
100a -13.3618 115a -5.4189 1.4
100a -13.3618 116a -5.2844 6.72
101a -13.1678 113a -5.8161 2.5
101a -13.1678 115a -5.4189 3.43
102a -13.0057 113a -5.8161 1.13
102a -13.0057 115a -5.4189 14.6
102a -13.0057 118a -4.9029 1.17

77 singlet∆E (eV): 6.87Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.0057 113a -5.8161 15.14
102a -13.0057 115a -5.4189 4.72
102a -13.0057 116a -5.2844 71.59
102a -13.0057 117a -4.9412 1.78
102a -13.0057 122a -4.5594 2.09

78 singlet∆E (eV): 6.87Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.0057 113a -5.8161 1.86
102a -13.0057 114a -5.5899 87.82
102a -13.0057 115a -5.4189 1.62
102a -13.0057 118a -4.9029 1.37
102a -13.0057 119a -4.8220 4.4

79 singlet∆E (eV): 6.87Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 109a -7.0976 9.4
98a -14.1370 109a -7.0976 9.25
98a -14.1370 111a -6.6705 78.03

80 singlet∆E (eV): 6.89Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 1.37
93a -16.2622 105a -8.5925 92.57
95a -15.3934 107a -7.9552 1.47

81 singlet∆E (eV): 6.93Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 106a -8.2743 1.22
99a -13.9294 110a -6.8353 5.92
100a -13.3618 113a -5.8161 37.87
100a -13.3618 114a -5.5899 3.91
100a -13.3618 115a -5.4189 2.66
100a -13.3618 116a -5.2844 3.5
101a -13.1678 115a -5.4189 15.82
101a -13.1678 116a -5.2844 2.47
101a -13.1678 117a -4.9412 1.14
101a -13.1678 120a -4.7947 1.32

82 singlet∆E (eV): 6.94Osc. strength : 1.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 13.99
95a -15.3934 108a -7.7156 2.01
95a -15.3934 109a -7.0976 1.36
99a -13.9294 110a -6.8353 7.68
99a -13.9294 111a -6.6705 2.22
100a -13.3618 113a -5.8161 15.04
100a -13.3618 114a -5.5899 1.91
101a -13.1678 112a -6.1086 1.47
101a -13.1678 115a -5.4189 22.42
101a -13.1678 117a -4.9412 1.34

83 singlet∆E (eV): 6.95Osc. strength : 3.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 106a -8.2743 3.91
95a -15.3934 108a -7.7156 1.8
95a -15.3934 109a -7.0976 6.57
95a -15.3934 111a -6.6705 1.02
96a -15.1552 109a -7.0976 1.74
99a -13.9294 109a -7.0976 2.35
99a -13.9294 110a -6.8353 37.44
99a -13.9294 111a -6.6705 4.7
101a -13.1678 112a -6.1086 1.28
101a -13.1678 115a -5.4189 19.65

84 singlet∆E (eV): 7.00Osc. strength : 7.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 31.13
92a -16.3404 107a -7.9552 1.6
99a -13.9294 112a -6.1086 1.91
100a -13.3618 113a -5.8161 4.93
100a -13.3618 115a -5.4189 21.14
100a -13.3618 116a -5.2844 2.66
100a -13.3618 118a -4.9029 1.54
100a -13.3618 119a -4.8220 2.94
101a -13.1678 115a -5.4189 3.28
101a -13.1678 116a -5.2844 1.44

85 singlet∆E (eV): 7.02Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 108a -7.7156 1.2
103a -12.8935 116a -5.2844 1.59
104a -12.8501 113a -5.8161 3.37
104a -12.8501 116a -5.2844 50.97
104a -12.8501 117a -4.9412 23.26
104a -12.8501 120a -4.7947 3.84
104a -12.8501 121a -4.6587 7.91

86 singlet∆E (eV): 7.04Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 15.61
95a -15.3934 108a -7.7156 2.42
99a -13.9294 112a -6.1086 1.86
100a -13.3618 112a -6.1086 1.11
100a -13.3618 114a -5.5899 11.31
100a -13.3618 115a -5.4189 23.86
100a -13.3618 117a -4.9412 1.35
100a -13.3618 118a -4.9029 1.63
100a -13.3618 119a -4.8220 1.1
100a -13.3618 121a -4.6587 1.05

87 singlet∆E (eV): 7.06Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 1.21
95a -15.3934 108a -7.7156 33.65
95a -15.3934 109a -7.0976 1.94
95a -15.3934 110a -6.8353 3.7
99a -13.9294 112a -6.1086 45.61
99a -13.9294 113a -5.8161 1.05

88 singlet∆E (eV): 7.08Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 106a -8.2743 43.12
94a -16.0762 108a -7.7156 2
95a -15.3934 108a -7.7156 1.04
96a -15.1552 109a -7.0976 2.05
97a -14.8482 111a -6.6705 1.89
100a -13.3618 113a -5.8161 1.67
100a -13.3618 114a -5.5899 9.13
100a -13.3618 116a -5.2844 5.01
101a -13.1678 113a -5.8161 2.34
101a -13.1678 117a -4.9412 3.38

89 singlet∆E (eV): 7.09Osc. strength : 4.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 108a -7.7156 43.47
95a -15.3934 110a -6.8353 1.82
96a -15.1552 108a -7.7156 1
96a -15.1552 109a -7.0976 4.34
99a -13.9294 112a -6.1086 30.59
100a -13.3618 115a -5.4189 4.06
103a -12.8935 120a -4.7947 1.86

90 singlet∆E (eV): 7.10Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 106a -8.2743 13.48
95a -15.3934 108a -7.7156 1.1
96a -15.1552 109a -7.0976 12.93
97a -14.8482 111a -6.6705 1.6
100a -13.3618 113a -5.8161 12.16
100a -13.3618 114a -5.5899 20.01
100a -13.3618 115a -5.4189 1.64
100a -13.3618 116a -5.2844 4.06
100a -13.3618 117a -4.9412 2.82
101a -13.1678 114a -5.5899 1.57

91 singlet∆E (eV): 7.13Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 5.2
96a -15.1552 109a -7.0976 7.82
100a -13.3618 113a -5.8161 3.75
100a -13.3618 114a -5.5899 20.19
100a -13.3618 116a -5.2844 26.84
100a -13.3618 118a -4.9029 1.26
101a -13.1678 114a -5.5899 1.07
101a -13.1678 116a -5.2844 14.07
103a -12.8935 115a -5.4189 1.02
103a -12.8935 118a -4.9029 1.4

92 singlet∆E (eV): 7.14Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 1.65
95a -15.3934 109a -7.0976 1.55
96a -15.1552 109a -7.0976 48.92
97a -14.8482 110a -6.8353 2.76
97a -14.8482 111a -6.6705 3
99a -13.9294 112a -6.1086 1.44
100a -13.3618 114a -5.5899 9.52
103a -12.8935 117a -4.9412 1.11
104a -12.8501 116a -5.2844 4.16
104a -12.8501 117a -4.9412 5.88

93 singlet∆E (eV): 7.14Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 1.26
94a -16.0762 106a -8.2743 1.24
96a -15.1552 109a -7.0976 7.53
97a -14.8482 110a -6.8353 1.76
100a -13.3618 114a -5.5899 6.44
104a -12.8501 114a -5.5899 1.29
104a -12.8501 116a -5.2844 17.57
104a -12.8501 117a -4.9412 20.4
104a -12.8501 118a -4.9029 14.13
104a -12.8501 119a -4.8220 3.06

94 singlet∆E (eV): 7.17Osc. strength : 1.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 105a -8.5925 2.84
96a -15.1552 109a -7.0976 4.1
97a -14.8482 109a -7.0976 1.87
97a -14.8482 110a -6.8353 82.12
97a -14.8482 111a -6.6705 2.59

95 singlet∆E (eV): 7.20Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 105a -8.5925 1.99
93a -16.2622 106a -8.2743 82.48
97a -14.8482 111a -6.6705 6.41

96 singlet∆E (eV): 7.21Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -16.2622 106a -8.2743 5.88
96a -15.1552 109a -7.0976 1.4
97a -14.8482 109a -7.0976 3.73
97a -14.8482 110a -6.8353 4.77
97a -14.8482 111a -6.6705 66.79
101a -13.1678 117a -4.9412 1.26
103a -12.8935 117a -4.9412 3.02

97 singlet∆E (eV): 7.22Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 105a -8.5925 7.45
92a -16.3404 106a -8.2743 1.37
93a -16.2622 106a -8.2743 1.25
94a -16.0762 106a -8.2743 1.6
100a -13.3618 114a -5.5899 1.44
100a -13.3618 116a -5.2844 5.9
101a -13.1678 115a -5.4189 2.64
101a -13.1678 116a -5.2844 1.09
102a -13.0057 119a -4.8220 1.35
103a -12.8935 116a -5.2844 1.35

98 singlet∆E (eV): 7.23Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 105a -8.5925 1.16
93a -16.2622 106a -8.2743 1.21
97a -14.8482 111a -6.6705 2.55
100a -13.3618 115a -5.4189 2.43
100a -13.3618 116a -5.2844 3.46
101a -13.1678 115a -5.4189 1.97
103a -12.8935 116a -5.2844 2.79
103a -12.8935 117a -4.9412 1.96
103a -12.8935 118a -4.9029 15.86
104a -12.8501 114a -5.5899 1.41

99 singlet∆E (eV): 7.23Osc. strength : 7.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 105a -8.5925 64.15
92a -16.3404 107a -7.9552 1.68
93a -16.2622 106a -8.2743 2.18
94a -16.0762 106a -8.2743 1.63
97a -14.8482 110a -6.8353 2.75
100a -13.3618 115a -5.4189 1.8
100a -13.3618 116a -5.2844 2.45
103a -12.8935 118a -4.9029 8.91

100 singlet∆E (eV): 7.25Osc. strength : 6.23E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 105a -8.5925 7.13
92a -16.3404 106a -8.2743 1.72
100a -13.3618 115a -5.4189 1.12
102a -13.0057 114a -5.5899 3.28
102a -13.0057 117a -4.9412 15.82
102a -13.0057 119a -4.8220 48.56
102a -13.0057 121a -4.6587 8.92
102a -13.0057 123a -4.2920 1.45
103a -12.8935 117a -4.9412 1.24
103a -12.8935 118a -4.9029 2.01

101 singlet∆E (eV): 7.26Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 105a -8.5925 9.68
92a -16.3404 105a -8.5925 1.44
92a -16.3404 106a -8.2743 18.75
94a -16.0762 106a -8.2743 6.21
94a -16.0762 107a -7.9552 1.8
94a -16.0762 108a -7.7156 2.31
100a -13.3618 115a -5.4189 5.07
101a -13.1678 116a -5.2844 3.41
101a -13.1678 117a -4.9412 1.09
102a -13.0057 117a -4.9412 2.97

102 singlet∆E (eV): 7.29Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -13.3618 116a -5.2844 9.85
101a -13.1678 114a -5.5899 2.37
101a -13.1678 115a -5.4189 2.19
101a -13.1678 116a -5.2844 2.11
101a -13.1678 117a -4.9412 9.41
101a -13.1678 118a -4.9029 3.04
101a -13.1678 119a -4.8220 1.48
101a -13.1678 121a -4.6587 7.32
103a -12.8935 116a -5.2844 2.99
103a -12.8935 117a -4.9412 3.9

103 singlet∆E (eV): 7.31Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 106a -8.2743 24.17
94a -16.0762 107a -7.9552 1.86
94a -16.0762 108a -7.7156 1.31
97a -14.8482 111a -6.6705 1.47
99a -13.9294 113a -5.8161 2.59
100a -13.3618 115a -5.4189 4.35
100a -13.3618 116a -5.2844 2.35
100a -13.3618 117a -4.9412 1.09
101a -13.1678 116a -5.2844 17.9
101a -13.1678 118a -4.9029 5.93

104 singlet∆E (eV): 7.32Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 106a -8.2743 19.6
92a -16.3404 107a -7.9552 2.15
94a -16.0762 106a -8.2743 3.84
94a -16.0762 107a -7.9552 3.87
94a -16.0762 108a -7.7156 1.12
99a -13.9294 113a -5.8161 2.93
100a -13.3618 114a -5.5899 1.12
100a -13.3618 116a -5.2844 5.54
101a -13.1678 116a -5.2844 36.31
101a -13.1678 118a -4.9029 1.89

105 singlet∆E (eV): 7.33Osc. strength : 6.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 106a -8.2743 9.88
94a -16.0762 107a -7.9552 3.89
94a -16.0762 108a -7.7156 2.01
99a -13.9294 112a -6.1086 1.48
99a -13.9294 113a -5.8161 25.42
99a -13.9294 114a -5.5899 1.73
101a -13.1678 116a -5.2844 1.07
103a -12.8935 120a -4.7947 2.68
104a -12.8501 118a -4.9029 28.01
104a -12.8501 119a -4.8220 2.98

106 singlet∆E (eV): 7.34Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 109a -7.0976 1.22
99a -13.9294 112a -6.1086 1.86
99a -13.9294 113a -5.8161 39.98
99a -13.9294 114a -5.5899 2.96
99a -13.9294 115a -5.4189 1.26
103a -12.8935 118a -4.9029 1.41
103a -12.8935 119a -4.8220 2.19
104a -12.8501 118a -4.9029 22.01
104a -12.8501 119a -4.8220 2.52
104a -12.8501 120a -4.7947 7.3

107 singlet∆E (eV): 7.34Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 108a -7.7156 1.12
95a -15.3934 110a -6.8353 1.29
99a -13.9294 113a -5.8161 4.46
100a -13.3618 115a -5.4189 2.96
101a -13.1678 117a -4.9412 3.5
101a -13.1678 118a -4.9029 1.47
101a -13.1678 120a -4.7947 1.73
103a -12.8935 117a -4.9412 13.85
103a -12.8935 119a -4.8220 22.05
103a -12.8935 120a -4.7947 30.04

108 singlet∆E (eV): 7.36Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 1.17
92a -16.3404 106a -8.2743 14.55
92a -16.3404 107a -7.9552 4.24
93a -16.2622 107a -7.9552 1
94a -16.0762 107a -7.9552 29.65
94a -16.0762 108a -7.7156 8.19
95a -15.3934 108a -7.7156 1.52
97a -14.8482 106a -8.2743 1.7
99a -13.9294 113a -5.8161 3.43
103a -12.8935 120a -4.7947 1.84

109 singlet∆E (eV): 7.39Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 105a -8.5925 3.36
92a -16.3404 107a -7.9552 3.92
96a -15.1552 110a -6.8353 2.65
96a -15.1552 111a -6.6705 1.17
100a -13.3618 116a -5.2844 1.32
101a -13.1678 116a -5.2844 1.97
101a -13.1678 117a -4.9412 4.98
101a -13.1678 118a -4.9029 8.95
101a -13.1678 119a -4.8220 1.51
101a -13.1678 121a -4.6587 1.45

110 singlet∆E (eV): 7.41Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 107a -7.9552 6.27
101a -13.1678 117a -4.9412 1.56
101a -13.1678 118a -4.9029 1.56
101a -13.1678 121a -4.6587 1.01
103a -12.8935 117a -4.9412 2.86
103a -12.8935 119a -4.8220 5.77
103a -12.8935 120a -4.7947 1.63
103a -12.8935 121a -4.6587 5.02
104a -12.8501 115a -5.4189 3.55
104a -12.8501 117a -4.9412 9.52

111 singlet∆E (eV): 7.43Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.0057 115a -5.4189 9.37
102a -13.0057 116a -5.2844 2.2
102a -13.0057 117a -4.9412 28.32
102a -13.0057 118a -4.9029 13.29
102a -13.0057 119a -4.8220 6.05
102a -13.0057 120a -4.7947 9.77
102a -13.0057 122a -4.5594 20.75
103a -12.8935 119a -4.8220 1.36

112 singlet∆E (eV): 7.46Osc. strength : 4.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 112a -6.1086 94.75
98a -14.1370 113a -5.8161 1.31

113 singlet∆E (eV): 7.47Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 107a -7.9552 10.12
93a -16.2622 107a -7.9552 1.17
94a -16.0762 107a -7.9552 4.53
96a -15.1552 110a -6.8353 28
99a -13.9294 114a -5.5899 1.19
101a -13.1678 115a -5.4189 1.97
101a -13.1678 116a -5.2844 1.18
101a -13.1678 117a -4.9412 22.21
101a -13.1678 118a -4.9029 2.3
103a -12.8935 119a -4.8220 3.48

114 singlet∆E (eV): 7.48Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 4.54
92a -16.3404 107a -7.9552 4.1
94a -16.0762 106a -8.2743 1.42
96a -15.1552 110a -6.8353 14.6
96a -15.1552 111a -6.6705 1.19
99a -13.9294 114a -5.5899 1.68
101a -13.1678 115a -5.4189 1.81
101a -13.1678 116a -5.2844 2.87
101a -13.1678 117a -4.9412 25.5
101a -13.1678 118a -4.9029 8.81

115 singlet∆E (eV): 7.49Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 107a -7.9552 2.53
93a -16.2622 107a -7.9552 1.53
96a -15.1552 110a -6.8353 10.64
96a -15.1552 111a -6.6705 1.89
101a -13.1678 118a -4.9029 2.7
101a -13.1678 120a -4.7947 1.47
101a -13.1678 121a -4.6587 1.51
102a -13.0057 114a -5.5899 1.9
102a -13.0057 117a -4.9412 9.34
102a -13.0057 118a -4.9029 47.23

116 singlet∆E (eV): 7.49Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 107a -7.9552 2.25
93a -16.2622 107a -7.9552 1.8
96a -15.1552 110a -6.8353 16.08
96a -15.1552 111a -6.6705 1.19
101a -13.1678 118a -4.9029 3.84
101a -13.1678 120a -4.7947 2.37
101a -13.1678 121a -4.6587 3.08
103a -12.8935 119a -4.8220 1.27
103a -12.8935 122a -4.5594 1.02
103a -12.8935 124a -4.1008 1.47

117 singlet∆E (eV): 7.50Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 1.51
92a -16.3404 107a -7.9552 9.49
93a -16.2622 107a -7.9552 4.92
94a -16.0762 107a -7.9552 1.71
96a -15.1552 110a -6.8353 11.44
96a -15.1552 111a -6.6705 6.65
99a -13.9294 114a -5.5899 2.63
101a -13.1678 121a -4.6587 1.63
102a -13.0057 117a -4.9412 3.19
102a -13.0057 118a -4.9029 4.77

118 singlet∆E (eV): 7.50Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 107a -7.9552 1.07
96a -15.1552 111a -6.6705 5.15
101a -13.1678 118a -4.9029 25.61
101a -13.1678 119a -4.8220 2.65
101a -13.1678 120a -4.7947 9.32
101a -13.1678 121a -4.6587 9.2
102a -13.0057 117a -4.9412 2.33
102a -13.0057 118a -4.9029 10.63
103a -12.8935 118a -4.9029 2.68
103a -12.8935 121a -4.6587 2.55

119 singlet∆E (eV): 7.53Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -16.2622 107a -7.9552 1.2
94a -16.0762 107a -7.9552 1.59
94a -16.0762 108a -7.7156 1.56
95a -15.3934 110a -6.8353 3
95a -15.3934 111a -6.6705 1.95
96a -15.1552 110a -6.8353 2.77
96a -15.1552 111a -6.6705 47.58
99a -13.9294 113a -5.8161 1.03
99a -13.9294 114a -5.5899 15.27
99a -13.9294 115a -5.4189 1.49

120 singlet∆E (eV): 7.54Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 13.38
92a -16.3404 107a -7.9552 3.67
95a -15.3934 109a -7.0976 1.31
96a -15.1552 110a -6.8353 1.95
96a -15.1552 111a -6.6705 11.08
99a -13.9294 113a -5.8161 2.79
99a -13.9294 114a -5.5899 48.87
99a -13.9294 115a -5.4189 1.82
99a -13.9294 120a -4.7947 1.02
103a -12.8935 122a -4.5594 1.25

121 singlet∆E (eV): 7.54Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 16.2
93a -16.2622 107a -7.9552 5.07
93a -16.2622 109a -7.0976 1.18
93a -16.2622 110a -6.8353 1.23
94a -16.0762 107a -7.9552 26.91
94a -16.0762 108a -7.7156 26.46
96a -15.1552 111a -6.6705 5.87
99a -13.9294 114a -5.5899 2.37
101a -13.1678 119a -4.8220 2.67
101a -13.1678 120a -4.7947 1.71

122 singlet∆E (eV): 7.57Osc. strength : 6.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 9.94
95a -15.3934 109a -7.0976 13.76
95a -15.3934 110a -6.8353 1.31
99a -13.9294 110a -6.8353 1.51
100a -13.3618 115a -5.4189 1.15
100a -13.3618 117a -4.9412 2.01
100a -13.3618 118a -4.9029 5.89
100a -13.3618 120a -4.7947 1.67
100a -13.3618 122a -4.5594 1.92
101a -13.1678 116a -5.2844 1.75

123 singlet∆E (eV): 7.60Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 2.74
92a -16.3404 107a -7.9552 3.2
93a -16.2622 107a -7.9552 10.71
93a -16.2622 108a -7.7156 3.55
93a -16.2622 109a -7.0976 6.01
93a -16.2622 110a -6.8353 3.81
93a -16.2622 111a -6.6705 1.05
96a -15.1552 111a -6.6705 1.16
102a -13.0057 115a -5.4189 1.22
102a -13.0057 116a -5.2844 1.17

124 singlet∆E (eV): 7.61Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 6.23
92a -16.3404 107a -7.9552 9.06
93a -16.2622 107a -7.9552 6.79
93a -16.2622 108a -7.7156 4.76
93a -16.2622 109a -7.0976 11.61
93a -16.2622 110a -6.8353 3.46
93a -16.2622 111a -6.6705 1.65
95a -15.3934 110a -6.8353 1.02
100a -13.3618 119a -4.8220 1.47
100a -13.3618 122a -4.5594 2.48

125 singlet∆E (eV): 7.61Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 10.01
93a -16.2622 107a -7.9552 11.73
93a -16.2622 108a -7.7156 1.58
93a -16.2622 110a -6.8353 2.43
94a -16.0762 107a -7.9552 1.71
94a -16.0762 108a -7.7156 9.24
95a -15.3934 109a -7.0976 11.73
96a -15.1552 110a -6.8353 1.23
96a -15.1552 111a -6.6705 2.04
99a -13.9294 110a -6.8353 1

126 singlet∆E (eV): 7.62Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 11.2
93a -16.2622 107a -7.9552 11.72
93a -16.2622 109a -7.0976 1.04
93a -16.2622 110a -6.8353 1.44
94a -16.0762 107a -7.9552 2.49
94a -16.0762 108a -7.7156 13.76
95a -15.3934 109a -7.0976 15.29
96a -15.1552 111a -6.6705 1.06
99a -13.9294 110a -6.8353 1.81
100a -13.3618 115a -5.4189 1.82

127 singlet∆E (eV): 7.63Osc. strength : 1.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 10.03
92a -16.3404 107a -7.9552 1.73
95a -15.3934 109a -7.0976 10.86
99a -13.9294 110a -6.8353 1
99a -13.9294 113a -5.8161 1.26
99a -13.9294 114a -5.5899 2.45
99a -13.9294 115a -5.4189 1.51
100a -13.3618 116a -5.2844 1.74
100a -13.3618 117a -4.9412 4.06
100a -13.3618 118a -4.9029 1.16

128 singlet∆E (eV): 7.66Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 2.74
92a -16.3404 107a -7.9552 5.52
92a -16.3404 109a -7.0976 2.19
93a -16.2622 107a -7.9552 17.23
93a -16.2622 108a -7.7156 7.02
93a -16.2622 109a -7.0976 35.5
93a -16.2622 110a -6.8353 2.34
93a -16.2622 111a -6.6705 4.63
94a -16.0762 108a -7.7156 1.62
94a -16.0762 109a -7.0976 1.08

129 singlet∆E (eV): 7.68Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 1.56
92a -16.3404 107a -7.9552 1.25
93a -16.2622 109a -7.0976 1.89
99a -13.9294 115a -5.4189 8.88
99a -13.9294 116a -5.2844 3.35
100a -13.3618 118a -4.9029 4.82
101a -13.1678 120a -4.7947 5.49
102a -13.0057 117a -4.9412 14.2
102a -13.0057 118a -4.9029 3.73
102a -13.0057 119a -4.8220 2.59

130 singlet∆E (eV): 7.68Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -16.2622 109a -7.0976 1.66
95a -15.3934 109a -7.0976 1.59
95a -15.3934 110a -6.8353 1.89
99a -13.9294 115a -5.4189 28.49
99a -13.9294 116a -5.2844 9.96
99a -13.9294 118a -4.9029 1.96
100a -13.3618 118a -4.9029 3.38
100a -13.3618 119a -4.8220 1.11
100a -13.3618 120a -4.7947 1.6
100a -13.3618 122a -4.5594 1.34

131 singlet∆E (eV): 7.69Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 109a -7.0976 1.26
99a -13.9294 115a -5.4189 3.14
100a -13.3618 117a -4.9412 3.2
100a -13.3618 118a -4.9029 2.34
100a -13.3618 122a -4.5594 1.33
101a -13.1678 115a -5.4189 1.75
101a -13.1678 118a -4.9029 1.07
101a -13.1678 119a -4.8220 33.93
101a -13.1678 120a -4.7947 22.98
101a -13.1678 121a -4.6587 1.87

132 singlet∆E (eV): 7.71Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 106a -8.2743 1.05
95a -15.3934 109a -7.0976 1.1
95a -15.3934 110a -6.8353 1.45
100a -13.3618 115a -5.4189 4.92
100a -13.3618 117a -4.9412 22.65
100a -13.3618 118a -4.9029 1.95
100a -13.3618 120a -4.7947 4.21
101a -13.1678 117a -4.9412 1.34
101a -13.1678 118a -4.9029 1.91
101a -13.1678 119a -4.8220 3.4

133 singlet∆E (eV): 7.75Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -13.9294 115a -5.4189 13.35
99a -13.9294 116a -5.2844 4.97
99a -13.9294 118a -4.9029 1.18
100a -13.3618 115a -5.4189 1.79
100a -13.3618 118a -4.9029 34.69
100a -13.3618 119a -4.8220 1.83
100a -13.3618 120a -4.7947 2.26
101a -13.1678 119a -4.8220 4.76
101a -13.1678 120a -4.7947 4.33
101a -13.1678 121a -4.6587 3.13

134 singlet∆E (eV): 7.76Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 6.17
89a -17.3045 105a -8.5925 4.97
95a -15.3934 109a -7.0976 1.16
95a -15.3934 110a -6.8353 2.06
100a -13.3618 117a -4.9412 1.26
100a -13.3618 119a -4.8220 12.71
100a -13.3618 120a -4.7947 1.03
100a -13.3618 122a -4.5594 1.74
101a -13.1678 120a -4.7947 2.76
101a -13.1678 121a -4.6587 22.49

135 singlet∆E (eV): 7.76Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 34.28
88a -17.5039 106a -8.2743 1.66
89a -17.3045 105a -8.5925 31.21
90a -17.2703 105a -8.5925 8.97
95a -15.3934 110a -6.8353 1.41
99a -13.9294 115a -5.4189 1.04
100a -13.3618 117a -4.9412 3.46
100a -13.3618 118a -4.9029 2.35
101a -13.1678 120a -4.7947 1.36
101a -13.1678 121a -4.6587 4.83

136 singlet∆E (eV): 7.78Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 112a -6.1086 1.95
98a -14.1370 113a -5.8161 85.42
98a -14.1370 114a -5.5899 2.63
98a -14.1370 115a -5.4189 2.27
100a -13.3618 117a -4.9412 1.66

137 singlet∆E (eV): 7.78Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 1.9
89a -17.3045 105a -8.5925 2.41
90a -17.2703 105a -8.5925 1.05
93a -16.2622 110a -6.8353 1.21
95a -15.3934 109a -7.0976 1.2
95a -15.3934 110a -6.8353 1.32
98a -14.1370 113a -5.8161 2.62
99a -13.9294 116a -5.2844 6.05
100a -13.3618 117a -4.9412 27.93
100a -13.3618 118a -4.9029 7.29

138 singlet∆E (eV): 7.80Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 107a -7.9552 1.12
93a -16.2622 108a -7.7156 2.91
93a -16.2622 110a -6.8353 1.56
94a -16.0762 109a -7.0976 1.16
95a -15.3934 109a -7.0976 3.75
95a -15.3934 110a -6.8353 21.71
95a -15.3934 111a -6.6705 1.66
99a -13.9294 109a -7.0976 1.59
99a -13.9294 112a -6.1086 1.61
99a -13.9294 116a -5.2844 14.15

139 singlet∆E (eV): 7.81Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -17.2703 105a -8.5925 1.32
95a -15.3934 110a -6.8353 2.92
100a -13.3618 117a -4.9412 3.87
100a -13.3618 118a -4.9029 2.45
100a -13.3618 119a -4.8220 17.1
100a -13.3618 120a -4.7947 33.55
101a -13.1678 119a -4.8220 1.42
101a -13.1678 121a -4.6587 5.27
103a -12.8935 121a -4.6587 1.86
103a -12.8935 122a -4.5594 1.64

140 singlet∆E (eV): 7.82Osc. strength : 3.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 106a -8.2743 1.53
90a -17.2703 105a -8.5925 3.46
90a -17.2703 106a -8.2743 5.19
92a -16.3404 110a -6.8353 1.34
93a -16.2622 107a -7.9552 9.13
93a -16.2622 108a -7.7156 17.75
93a -16.2622 109a -7.0976 5.94
93a -16.2622 110a -6.8353 21.36
94a -16.0762 110a -6.8353 1.07
95a -15.3934 110a -6.8353 1.31

141 singlet∆E (eV): 7.82Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -16.2622 107a -7.9552 3.24
93a -16.2622 108a -7.7156 5.91
93a -16.2622 109a -7.0976 2.1
93a -16.2622 110a -6.8353 7.49
103a -12.8935 122a -4.5594 2.87
104a -12.8501 117a -4.9412 1.03
104a -12.8501 119a -4.8220 1.44
104a -12.8501 122a -4.5594 61.58
104a -12.8501 123a -4.2920 6.28

142 singlet∆E (eV): 7.84Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -17.2703 105a -8.5925 1.13
90a -17.2703 106a -8.2743 1.82
100a -13.3618 120a -4.7947 2.98
104a -12.8501 119a -4.8220 3.03
104a -12.8501 120a -4.7947 1.11
104a -12.8501 122a -4.5594 8.61
104a -12.8501 123a -4.2920 57.54
104a -12.8501 125a -4.0474 2.29
104a -12.8501 126a -3.9756 4.52
104a -12.8501 127a -3.9560 3.57

143 singlet∆E (eV): 7.85Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -13.0057 117a -4.9412 1.48
102a -13.0057 119a -4.8220 9.38
102a -13.0057 120a -4.7947 5.86
102a -13.0057 121a -4.6587 77.38

144 singlet∆E (eV): 7.86Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 106a -8.2743 3.87
90a -17.2703 105a -8.5925 11.34
90a -17.2703 106a -8.2743 9.79
94a -16.0762 108a -7.7156 1.33
95a -15.3934 111a -6.6705 2.07
100a -13.3618 118a -4.9029 1.92
100a -13.3618 119a -4.8220 8.85
100a -13.3618 120a -4.7947 17.8
100a -13.3618 121a -4.6587 2.08
100a -13.3618 122a -4.5594 4.77

145 singlet∆E (eV): 7.86Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 105a -8.5925 4.39
89a -17.3045 106a -8.2743 7.95
90a -17.2703 105a -8.5925 9.84
90a -17.2703 106a -8.2743 27.53
92a -16.3404 108a -7.7156 1.38
93a -16.2622 107a -7.9552 1.63
93a -16.2622 108a -7.7156 2.18
93a -16.2622 110a -6.8353 3.63
100a -13.3618 119a -4.8220 9.08
100a -13.3618 120a -4.7947 5.15

146 singlet∆E (eV): 7.89Osc. strength : 5.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 107a -7.9552 1.03
92a -16.3404 108a -7.7156 1.27
95a -15.3934 110a -6.8353 7.3
95a -15.3934 111a -6.6705 1.8
97a -14.8482 112a -6.1086 1.3
99a -13.9294 113a -5.8161 1.5
99a -13.9294 115a -5.4189 10.97
99a -13.9294 116a -5.2844 26.41
99a -13.9294 117a -4.9412 4.75
100a -13.3618 117a -4.9412 1.95

147 singlet∆E (eV): 7.92Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 107a -7.9552 2.72
91a -16.6035 110a -6.8353 1.09
92a -16.3404 108a -7.7156 1.49
95a -15.3934 110a -6.8353 3.6
95a -15.3934 111a -6.6705 3.97
99a -13.9294 115a -5.4189 4.43
99a -13.9294 116a -5.2844 7.47
99a -13.9294 117a -4.9412 1.81
100a -13.3618 122a -4.5594 2.69
103a -12.8935 123a -4.2920 52.24

148 singlet∆E (eV): 7.92Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 107a -7.9552 1.25
92a -16.3404 108a -7.7156 9.33
93a -16.2622 108a -7.7156 1.09
95a -15.3934 111a -6.6705 4.52
96a -15.1552 112a -6.1086 8.77
97a -14.8482 112a -6.1086 3.95
97a -14.8482 113a -5.8161 2.43
99a -13.9294 115a -5.4189 1.37
100a -13.3618 117a -4.9412 1.26
100a -13.3618 118a -4.9029 4.17

149 singlet∆E (eV): 7.95Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 108a -7.7156 1.07
90a -17.2703 108a -7.7156 2.06
92a -16.3404 107a -7.9552 4.6
92a -16.3404 108a -7.7156 52.38
93a -16.2622 108a -7.7156 6.94
93a -16.2622 110a -6.8353 3.87
95a -15.3934 110a -6.8353 1.77
95a -15.3934 111a -6.6705 1.29
96a -15.1552 112a -6.1086 1.1
100a -13.3618 119a -4.8220 1.92

150 singlet∆E (eV): 7.96Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 1.98
91a -16.6035 107a -7.9552 37.46
91a -16.6035 108a -7.7156 1.36
91a -16.6035 110a -6.8353 5.55
95a -15.3934 110a -6.8353 1.36
96a -15.1552 112a -6.1086 17.56
97a -14.8482 113a -5.8161 16.79
100a -13.3618 122a -4.5594 1.47
101a -13.1678 122a -4.5594 1.26

151 singlet∆E (eV): 7.97Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 2.35
90a -17.2703 105a -8.5925 1.44
91a -16.6035 107a -7.9552 30
91a -16.6035 110a -6.8353 4.1
96a -15.1552 112a -6.1086 22.89
97a -14.8482 113a -5.8161 20.02
98a -14.1370 114a -5.5899 1.41
101a -13.1678 122a -4.5594 1.09

152 singlet∆E (eV): 7.97Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 11.82
89a -17.3045 105a -8.5925 4.95
90a -17.2703 105a -8.5925 8.73
91a -16.6035 107a -7.9552 3.02
94a -16.0762 111a -6.6705 1.46
95a -15.3934 110a -6.8353 1.45
95a -15.3934 111a -6.6705 1.17
96a -15.1552 112a -6.1086 9.58
97a -14.8482 112a -6.1086 16.06
97a -14.8482 113a -5.8161 13.15

153 singlet∆E (eV): 7.99Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 21.14
89a -17.3045 105a -8.5925 10.38
89a -17.3045 106a -8.2743 1.48
90a -17.2703 105a -8.5925 8.3
90a -17.2703 106a -8.2743 1.34
91a -16.6035 107a -7.9552 1.83
93a -16.2622 108a -7.7156 1.01
95a -15.3934 111a -6.6705 1.6
96a -15.1552 112a -6.1086 3.48
97a -14.8482 112a -6.1086 4.18

154 singlet∆E (eV): 7.99Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 4.32
89a -17.3045 105a -8.5925 2.1
90a -17.2703 105a -8.5925 1.96
95a -15.3934 111a -6.6705 1.5
97a -14.8482 112a -6.1086 5.22
97a -14.8482 114a -5.5899 1.16
98a -14.1370 113a -5.8161 1.77
98a -14.1370 114a -5.5899 62.01
98a -14.1370 115a -5.4189 3.6

155 singlet∆E (eV): 8.01Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 108a -7.7156 1.06
91a -16.6035 109a -7.0976 7.43
91a -16.6035 111a -6.6705 1.05
92a -16.3404 109a -7.0976 1.03
94a -16.0762 109a -7.0976 5.26
96a -15.1552 112a -6.1086 12.25
97a -14.8482 112a -6.1086 32.62
97a -14.8482 113a -5.8161 19.29
97a -14.8482 115a -5.4189 1.63
98a -14.1370 114a -5.5899 2.84

156 singlet∆E (eV): 8.03Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 2.03
89a -17.3045 105a -8.5925 1.3
91a -16.6035 108a -7.7156 2.59
91a -16.6035 109a -7.0976 9.31
91a -16.6035 111a -6.6705 1.42
92a -16.3404 108a -7.7156 8.75
92a -16.3404 110a -6.8353 1.19
93a -16.2622 107a -7.9552 1.47
93a -16.2622 108a -7.7156 20.37
93a -16.2622 109a -7.0976 4.34

157 singlet∆E (eV): 8.03Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 107a -7.9552 1.41
91a -16.6035 108a -7.7156 1.8
91a -16.6035 109a -7.0976 5.89
92a -16.3404 108a -7.7156 8.48
93a -16.2622 108a -7.7156 12.32
93a -16.2622 109a -7.0976 1.68
93a -16.2622 110a -6.8353 11.82
94a -16.0762 109a -7.0976 3.04
95a -15.3934 111a -6.6705 30.15
96a -15.1552 112a -6.1086 3.5

158 singlet∆E (eV): 8.05Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 108a -7.7156 2.7
91a -16.6035 109a -7.0976 13.01
91a -16.6035 111a -6.6705 1.62
94a -16.0762 109a -7.0976 5.55
95a -15.3934 111a -6.6705 5.82
97a -14.8482 112a -6.1086 9.77
97a -14.8482 113a -5.8161 2.6
100a -13.3618 121a -4.6587 1.51
100a -13.3618 122a -4.5594 4.41
101a -13.1678 117a -4.9412 1.03

159 singlet∆E (eV): 8.06Osc. strength : 9.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 113a -5.8161 3.19
98a -14.1370 114a -5.5899 4.7
98a -14.1370 115a -5.4189 47.76
98a -14.1370 116a -5.2844 10.46
98a -14.1370 118a -4.9029 7.83
98a -14.1370 121a -4.6587 1.07
98a -14.1370 124a -4.1008 6.65
98a -14.1370 127a -3.9560 1.48
98a -14.1370 129a -3.6679 1.86
101a -13.1678 122a -4.5594 1.97

160 singlet∆E (eV): 8.07Osc. strength : 4.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 108a -7.7156 2.49
91a -16.6035 109a -7.0976 10.94
91a -16.6035 111a -6.6705 1.43
92a -16.3404 108a -7.7156 1.17
94a -16.0762 109a -7.0976 2.96
95a -15.3934 111a -6.6705 3.02
97a -14.8482 112a -6.1086 3.2
98a -14.1370 114a -5.5899 1.45
98a -14.1370 115a -5.4189 1.43
99a -13.9294 117a -4.9412 1.32

161 singlet∆E (eV): 8.08Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -15.3934 111a -6.6705 4.4
97a -14.8482 112a -6.1086 1.44
98a -14.1370 114a -5.5899 1.12
100a -13.3618 121a -4.6587 1.15
101a -13.1678 122a -4.5594 9.69
101a -13.1678 123a -4.2920 14.71
103a -12.8935 123a -4.2920 1.89
103a -12.8935 124a -4.1008 1.22
103a -12.8935 125a -4.0474 3.33
103a -12.8935 126a -3.9756 4.86

162 singlet∆E (eV): 8.09Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -15.1552 112a -6.1086 1.22
99a -13.9294 117a -4.9412 1.67
100a -13.3618 119a -4.8220 2.82
100a -13.3618 121a -4.6587 18.1
100a -13.3618 122a -4.5594 3.97
103a -12.8935 124a -4.1008 3.65
103a -12.8935 125a -4.0474 40.98
103a -12.8935 126a -3.9756 2.22
104a -12.8501 124a -4.1008 1.14
104a -12.8501 125a -4.0474 1.55

163 singlet∆E (eV): 8.09Osc. strength : 7.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.8482 114a -5.5899 1.54
100a -13.3618 121a -4.6587 6.39
100a -13.3618 122a -4.5594 7.53
101a -13.1678 121a -4.6587 1.02
101a -13.1678 122a -4.5594 42.95
101a -13.1678 123a -4.2920 12.26
101a -13.1678 125a -4.0474 1.63
101a -13.1678 126a -3.9756 1.79
103a -12.8935 124a -4.1008 1.07
103a -12.8935 125a -4.0474 7.13

164 singlet∆E (eV): 8.11Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 107a -7.9552 3.24
100a -13.3618 121a -4.6587 1.36
102a -13.0057 121a -4.6587 1.82
102a -13.0057 123a -4.2920 72.89
102a -13.0057 124a -4.1008 1.64
102a -13.0057 125a -4.0474 1.05
102a -13.0057 126a -3.9756 5.71
102a -13.0057 127a -3.9560 2.01

165 singlet∆E (eV): 8.13Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 105a -8.5925 1.38
89a -17.3045 105a -8.5925 3.54
90a -17.2703 105a -8.5925 2.1
90a -17.2703 106a -8.2743 3.32
95a -15.3934 111a -6.6705 2.83
97a -14.8482 114a -5.5899 1.1
100a -13.3618 120a -4.7947 1.5
100a -13.3618 121a -4.6587 45.61
100a -13.3618 122a -4.5594 2.47
101a -13.1678 121a -4.6587 1.1

166 singlet∆E (eV): 8.15Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 105a -8.5925 3.31
89a -17.3045 107a -7.9552 1.92
89a -17.3045 108a -7.7156 5.1
90a -17.2703 105a -8.5925 3.79
90a -17.2703 106a -8.2743 2.57
90a -17.2703 107a -7.9552 4.8
90a -17.2703 108a -7.7156 11.9
92a -16.3404 108a -7.7156 1.04
93a -16.2622 108a -7.7156 1.12
97a -14.8482 114a -5.5899 1.3

167 singlet∆E (eV): 8.16Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.8549 105a -8.5925 1.33
88a -17.5039 105a -8.5925 1.29
89a -17.3045 105a -8.5925 9.46
89a -17.3045 107a -7.9552 1.49
89a -17.3045 108a -7.7156 2.69
90a -17.2703 105a -8.5925 11.11
90a -17.2703 106a -8.2743 6.63
90a -17.2703 107a -7.9552 2.62
90a -17.2703 108a -7.7156 6.41
97a -14.8482 114a -5.5899 2.02

168 singlet∆E (eV): 8.17Osc. strength : 4.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 107a -7.9552 4.31
89a -17.3045 107a -7.9552 1.27
91a -16.6035 107a -7.9552 8.74
91a -16.6035 108a -7.7156 26.05
91a -16.6035 110a -6.8353 19.21
94a -16.0762 109a -7.0976 14.5
94a -16.0762 110a -6.8353 1.78
97a -14.8482 114a -5.5899 2.14
99a -13.9294 118a -4.9029 5.28
101a -13.1678 123a -4.2920 1.34

169 singlet∆E (eV): 8.17Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -17.5039 106a -8.2743 1.41
88a -17.5039 107a -7.9552 47.51
88a -17.5039 108a -7.7156 5.83
89a -17.3045 106a -8.2743 1.56
89a -17.3045 107a -7.9552 11.96
89a -17.3045 108a -7.7156 1.3
90a -17.2703 107a -7.9552 2.02
91a -16.6035 107a -7.9552 1.3
91a -16.6035 108a -7.7156 3.18
94a -16.0762 109a -7.0976 2.03

170 singlet∆E (eV): 8.18Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.8549 105a -8.5925 1.05
89a -17.3045 105a -8.5925 2.02
89a -17.3045 107a -7.9552 1.2
90a -17.2703 105a -8.5925 1.85
90a -17.2703 106a -8.2743 1.93
90a -17.2703 108a -7.7156 3.11
97a -14.8482 114a -5.5899 4.21
99a -13.9294 115a -5.4189 2.01
99a -13.9294 116a -5.2844 3.19
99a -13.9294 117a -4.9412 2.5

171 singlet∆E (eV): 8.19Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 105a -8.5925 1.63
89a -17.3045 108a -7.7156 1.71
90a -17.2703 105a -8.5925 1.63
90a -17.2703 106a -8.2743 1.65
90a -17.2703 107a -7.9552 1.15
90a -17.2703 108a -7.7156 3.68
91a -16.6035 108a -7.7156 1.58
94a -16.0762 109a -7.0976 2.62
97a -14.8482 114a -5.5899 1.03
99a -13.9294 116a -5.2844 2.07

172 singlet∆E (eV): 8.20Osc. strength : 6.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.8549 105a -8.5925 1.87
88a -17.5039 107a -7.9552 1.51
89a -17.3045 105a -8.5925 5.52
89a -17.3045 108a -7.7156 2.82
90a -17.2703 105a -8.5925 6.99
90a -17.2703 106a -8.2743 6.41
90a -17.2703 107a -7.9552 2.44
90a -17.2703 108a -7.7156 5.14
91a -16.6035 109a -7.0976 1.74
92a -16.3404 108a -7.7156 1.22

173 singlet∆E (eV): 8.21Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 107a -7.9552 1.51
91a -16.6035 109a -7.0976 6.97
91a -16.6035 110a -6.8353 7.31
92a -16.3404 109a -7.0976 1.33
93a -16.2622 109a -7.0976 1.02
94a -16.0762 109a -7.0976 20.81
94a -16.0762 110a -6.8353 2.09
94a -16.0762 111a -6.6705 2.14
97a -14.8482 112a -6.1086 1.14
99a -13.9294 116a -5.2844 1.21

174 singlet∆E (eV): 8.22Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 105a -8.5925 1.16
89a -17.3045 106a -8.2743 3.47
90a -17.2703 108a -7.7156 1.3
94a -16.0762 109a -7.0976 1.02
99a -13.9294 115a -5.4189 1.81
99a -13.9294 116a -5.2844 1.97
99a -13.9294 117a -4.9412 23.54
99a -13.9294 118a -4.9029 5.04
99a -13.9294 120a -4.7947 30.02
103a -12.8935 126a -3.9756 1.83

175 singlet∆E (eV): 8.23Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 106a -8.2743 1.56
89a -17.3045 108a -7.7156 1.81
90a -17.2703 107a -7.9552 1.27
90a -17.2703 108a -7.7156 2.65
91a -16.6035 108a -7.7156 2.19
94a -16.0762 109a -7.0976 7.26
97a -14.8482 114a -5.5899 33.16
99a -13.9294 120a -4.7947 1.04
101a -13.1678 123a -4.2920 11.24
101a -13.1678 124a -4.1008 1.46

176 singlet∆E (eV): 8.23Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -17.2703 108a -7.7156 2.22
91a -16.6035 107a -7.9552 1.84
91a -16.6035 109a -7.0976 4.53
91a -16.6035 110a -6.8353 7.04
94a -16.0762 109a -7.0976 7.66
94a -16.0762 110a -6.8353 1.5
94a -16.0762 111a -6.6705 2.13
97a -14.8482 114a -5.5899 4.94
99a -13.9294 117a -4.9412 3.37
99a -13.9294 118a -4.9029 2.8

177 singlet∆E (eV): 8.24Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 106a -8.2743 1.19
90a -17.2703 108a -7.7156 1.15
99a -13.9294 118a -4.9029 1.37
99a -13.9294 120a -4.7947 2.89
103a -12.8935 125a -4.0474 2.13
103a -12.8935 127a -3.9560 4.61
104a -12.8501 117a -4.9412 1.21
104a -12.8501 122a -4.5594 1.38
104a -12.8501 125a -4.0474 20.75
104a -12.8501 126a -3.9756 12.26

178 singlet∆E (eV): 8.25Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -18.5632 106a -8.2743 1.05
87a -17.8549 105a -8.5925 1.35
89a -17.3045 106a -8.2743 8.5
97a -14.8482 114a -5.5899 12.55
101a -13.1678 123a -4.2920 2.81
101a -13.1678 129a -3.6679 1.34
103a -12.8935 123a -4.2920 1.39
103a -12.8935 124a -4.1008 1.87
103a -12.8935 126a -3.9756 4.12
103a -12.8935 127a -3.9560 17.2

179 singlet∆E (eV): 8.26Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -18.5632 106a -8.2743 1.06
89a -17.3045 106a -8.2743 9.54
90a -17.2703 106a -8.2743 2.35
98a -14.1370 115a -5.4189 16.86
98a -14.1370 116a -5.2844 34.65
98a -14.1370 118a -4.9029 1.57
98a -14.1370 120a -4.7947 1.04
98a -14.1370 122a -4.5594 2.21
98a -14.1370 124a -4.1008 1.58
99a -13.9294 120a -4.7947 1.26

180 singlet∆E (eV): 8.26Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 115a -5.4189 6.68
98a -14.1370 116a -5.2844 14.4
102a -13.0057 124a -4.1008 17.81
102a -13.0057 125a -4.0474 30.28
102a -13.0057 126a -3.9756 14.09
102a -13.0057 127a -3.9560 1.02

181 singlet∆E (eV): 8.26Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -18.5632 106a -8.2743 3.34
86a -18.0389 106a -8.2743 1.88
87a -17.8549 105a -8.5925 1.36
87a -17.8549 106a -8.2743 1.26
88a -17.5039 106a -8.2743 2.75
89a -17.3045 106a -8.2743 29.38
90a -17.2703 106a -8.2743 6.88
98a -14.1370 115a -5.4189 2.59
98a -14.1370 116a -5.2844 6.15
99a -13.9294 120a -4.7947 2.36

182 singlet∆E (eV): 8.29Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -17.3045 106a -8.2743 2.98
90a -17.2703 106a -8.2743 1.91
97a -14.8482 114a -5.5899 6.76
101a -13.1678 123a -4.2920 9.09
101a -13.1678 125a -4.0474 3.7
103a -12.8935 124a -4.1008 1.01
103a -12.8935 125a -4.0474 2.86
103a -12.8935 126a -3.9756 36.15
103a -12.8935 128a -3.7305 2.41
103a -12.8935 129a -3.6679 5.47

183 singlet∆E (eV): 8.31Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 110a -6.8353 1.33
95a -15.3934 110a -6.8353 1.64
99a -13.9294 114a -5.5899 1.75
99a -13.9294 117a -4.9412 23.16
99a -13.9294 119a -4.8220 32.97
99a -13.9294 120a -4.7947 18.48
101a -13.1678 125a -4.0474 3.21
103a -12.8935 126a -3.9756 2.24
103a -12.8935 129a -3.6679 1.05

184 singlet∆E (eV): 8.31Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -17.2703 108a -7.7156 1.01
103a -12.8935 124a -4.1008 1.15
103a -12.8935 126a -3.9756 5.52
104a -12.8501 120a -4.7947 1.17
104a -12.8501 123a -4.2920 2.34
104a -12.8501 124a -4.1008 15.09
104a -12.8501 125a -4.0474 15.01
104a -12.8501 126a -3.9756 40.31
104a -12.8501 127a -3.9560 5.71
104a -12.8501 129a -3.6679 1.44

185 singlet∆E (eV): 8.34Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 108a -7.7156 2.2
91a -16.6035 110a -6.8353 2.24
92a -16.3404 109a -7.0976 2.14
97a -14.8482 114a -5.5899 4.27
99a -13.9294 119a -4.8220 10.49
100a -13.3618 123a -4.2920 1.63
100a -13.3618 124a -4.1008 1.9
101a -13.1678 124a -4.1008 3.32
101a -13.1678 125a -4.0474 33.06
101a -13.1678 126a -3.9756 1.38

186 singlet∆E (eV): 8.37Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 107a -7.9552 1.06
91a -16.6035 108a -7.7156 29.94
91a -16.6035 109a -7.0976 4.11
91a -16.6035 110a -6.8353 16.61
92a -16.3404 109a -7.0976 17.5
93a -16.2622 109a -7.0976 1.3
94a -16.0762 110a -6.8353 6.21
94a -16.0762 111a -6.6705 1.18
97a -14.8482 114a -5.5899 1.96
99a -13.9294 119a -4.8220 1.07

187 singlet∆E (eV): 8.37Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 110a -6.8353 2.07
92a -16.3404 109a -7.0976 7.64
95a -15.3934 110a -6.8353 2.86
99a -13.9294 117a -4.9412 3.04
99a -13.9294 118a -4.9029 2.36
99a -13.9294 119a -4.8220 29.41
99a -13.9294 120a -4.7947 11.31
99a -13.9294 122a -4.5594 1.05
100a -13.3618 123a -4.2920 14.96
100a -13.3618 124a -4.1008 1.02

188 singlet∆E (eV): 8.38Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 109a -7.0976 1.88
99a -13.9294 117a -4.9412 1.4
99a -13.9294 118a -4.9029 1.21
99a -13.9294 119a -4.8220 4.98
99a -13.9294 120a -4.7947 2.54
100a -13.3618 123a -4.2920 13.6
100a -13.3618 125a -4.0474 1.04
101a -13.1678 125a -4.0474 2.98
102a -13.0057 123a -4.2920 3.3
102a -13.0057 124a -4.1008 5.7

189 singlet∆E (eV): 8.39Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -16.3404 109a -7.0976 3.25
99a -13.9294 119a -4.8220 4.53
99a -13.9294 120a -4.7947 1.91
100a -13.3618 123a -4.2920 22.47
100a -13.3618 125a -4.0474 1.85
101a -13.1678 124a -4.1008 1.5
101a -13.1678 125a -4.0474 3.8
101a -13.1678 127a -3.9560 1.01
102a -13.0057 123a -4.2920 2.34
102a -13.0057 124a -4.1008 3.14

190 singlet∆E (eV): 8.39Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.8549 105a -8.5925 1.9
89a -17.3045 106a -8.2743 1.55
91a -16.6035 108a -7.7156 8.37
91a -16.6035 109a -7.0976 9.53
91a -16.6035 110a -6.8353 3.19
92a -16.3404 109a -7.0976 37.47
92a -16.3404 111a -6.6705 2.7
93a -16.2622 109a -7.0976 2.86
94a -16.0762 110a -6.8353 2.94
96a -15.1552 111a -6.6705 1.09

191 singlet∆E (eV): 8.41Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.8549 105a -8.5925 3.63
89a -17.3045 106a -8.2743 1.42
99a -13.9294 119a -4.8220 1.72
99a -13.9294 120a -4.7947 1.47
101a -13.1678 124a -4.1008 37.5
101a -13.1678 126a -3.9756 6.55
101a -13.1678 127a -3.9560 5.25
103a -12.8935 129a -3.6679 1.03
103a -12.8935 130a -3.5500 1.8
104a -12.8501 124a -4.1008 1.7

192 singlet∆E (eV): 8.41Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -18.5632 106a -8.2743 1.74
86a -18.0389 106a -8.2743 2.18
87a -17.8549 105a -8.5925 19.79
87a -17.8549 106a -8.2743 2.59
89a -17.3045 106a -8.2743 4.89
90a -17.2703 105a -8.5925 1.69
100a -13.3618 123a -4.2920 4.1
101a -13.1678 124a -4.1008 13.67
101a -13.1678 126a -3.9756 2.88
101a -13.1678 127a -3.9560 1.94

193 singlet∆E (eV): 8.43Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -18.9411 105a -8.5925 1.14
83a -18.5632 106a -8.2743 1.9
86a -18.0389 105a -8.5925 1.25
86a -18.0389 106a -8.2743 2.41
87a -17.8549 105a -8.5925 19.11
87a -17.8549 106a -8.2743 1.56
89a -17.3045 106a -8.2743 4.19
90a -17.2703 105a -8.5925 1.89
100a -13.3618 123a -4.2920 1.4
101a -13.1678 124a -4.1008 1.17

194 singlet∆E (eV): 8.46Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 111a -6.6705 1.31
98a -14.1370 116a -5.2844 1.2
98a -14.1370 118a -4.9029 1.78
100a -13.3618 122a -4.5594 1.02
100a -13.3618 123a -4.2920 2.28
100a -13.3618 124a -4.1008 6.61
100a -13.3618 125a -4.0474 14.58
100a -13.3618 126a -3.9756 2.19
101a -13.1678 125a -4.0474 2.45
101a -13.1678 126a -3.9756 6.97

195 singlet∆E (eV): 8.47Osc. strength : 1.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.1370 115a -5.4189 5.72
98a -14.1370 116a -5.2844 15.06
98a -14.1370 118a -4.9029 21.03
98a -14.1370 119a -4.8220 1.46
98a -14.1370 124a -4.1008 5.67
98a -14.1370 127a -3.9560 1.17
98a -14.1370 128a -3.7305 1.71
100a -13.3618 123a -4.2920 1.03
100a -13.3618 124a -4.1008 2.2
100a -13.3618 125a -4.0474 3.46

196 singlet∆E (eV): 8.47Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.8549 105a -8.5925 2.96
97a -14.8482 115a -5.4189 1.68
98a -14.1370 116a -5.2844 1.1
98a -14.1370 118a -4.9029 1.35
100a -13.3618 125a -4.0474 20.18
100a -13.3618 126a -3.9756 1.6
100a -13.3618 127a -3.9560 4.78
100a -13.3618 131a -3.4295 1.08
101a -13.1678 124a -4.1008 1.48
101a -13.1678 125a -4.0474 2.84

197 singlet∆E (eV): 8.47Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -16.0762 110a -6.8353 1.02
97a -14.8482 112a -6.1086 1.38
97a -14.8482 115a -5.4189 10.4
97a -14.8482 117a -4.9412 1.51
98a -14.1370 115a -5.4189 1.8
98a -14.1370 116a -5.2844 6.63
98a -14.1370 118a -4.9029 10.28
98a -14.1370 124a -4.1008 2.67
100a -13.3618 123a -4.2920 1.49
100a -13.3618 125a -4.0474 1.33

198 singlet∆E (eV): 8.50Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -18.9411 105a -8.5925 6.5
82a -18.7833 105a -8.5925 1.39
83a -18.5632 106a -8.2743 7.05
86a -18.0389 105a -8.5925 11.75
86a -18.0389 106a -8.2743 8.19
87a -17.8549 105a -8.5925 18.58
87a -17.8549 106a -8.2743 12.49
89a -17.3045 106a -8.2743 1.78
90a -17.2703 106a -8.2743 4.82
102a -13.0057 124a -4.1008 2.82

199 singlet∆E (eV): 8.51Osc. strength : 8.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -16.6035 110a -6.8353 1.05
94a -16.0762 109a -7.0976 2.53
94a -16.0762 110a -6.8353 3.16
94a -16.0762 111a -6.6705 26.5
95a -15.3934 112a -6.1086 1.2
97a -14.8482 112a -6.1086 4.46
97a -14.8482 115a -5.4189 22.6
97a -14.8482 120a -4.7947 1.25
98a -14.1370 118a -4.9029 1.6
100a -13.3618 124a -4.1008 6.92

200 singlet∆E (eV): 8.51Osc. strength : 7.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -18.0389 106a -8.2743 1.43
87a -17.8549 105a -8.5925 1.57
87a -17.8549 106a -8.2743 2.02
102a -13.0057 123a -4.2920 3.7
102a -13.0057 124a -4.1008 27.6
102a -13.0057 125a -4.0474 1.14
102a -13.0057 126a -3.9756 37.89
102a -13.0057 129a -3.6679 1.11
102a -13.0057 131a -3.4295 1.15
102a -13.0057 133a -3.3051 2.11

Final results

Total Energy -2314.22616998 Eh
Final Single Point Energy -2314.15966315
Nuclear Repulsion 2835.95699446 Eh

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