GENERAL INFO

Title: /Principal_dataset/3h 3h-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328730
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H14Cl2N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.646867
S2 C20 1.648311
Cl3 C11 1.726157
N4 C23 1.441788
N4 H41 1.028768
N4 H27 1.025453
N4 H28 1.060850
N5 C17 1.438000
N5 H40 1.027626
N5 H30 1.025930
N5 H29 1.067579
O6 C26 1.231088
O7 C16 1.230314
C8 C15 1.511111
C8 H31 1.091600
C8 C12 1.514343
C8 C25 1.504656
C9 C10 1.383798
C9 H32 1.082471
C9 C11 1.382526
C10 H33 1.080808
C10 C12 1.389651
C11 C13 1.383164
C12 C14 1.397744
C13 H34 1.081980
C13 C14 1.383361
C14 Cl35 1.730544
C15 C16 1.448973
C15 C17 1.348051
C16 N18 1.368838
C17 N19 1.351579
N18 H39 1.014689
N18 C20 1.359723
N19 H38 1.015834
N19 C20 1.361159
N21 C23 1.348042
N21 H37 1.015756
N21 C22 1.363355
C22 N24 1.359295
C23 C25 1.351650
N24 C26 1.370007
N24 H36 1.014799
C25 C26 1.444479

Solvation input

CPCM Dielectric -0.37552228Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
Cl 2.3800
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2773.98694036 Eh
Nuclear Repulsion 3245.44980075 Eh
Electronic Energy -6019.43674111 Eh
One Electron Energy -10210.58546660 Eh
Two Electron Energy 4191.14872549 Eh
Potential Energy -5539.43008502 Eh
Kinetic Energy 2765.44314466 Eh
Virial Ratio 2.00308949

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 2.58748 -1.84217 0.74530
y -2.85103 1.01627 -1.83476
z -13.00253 11.43184 -1.57069
μ [Debye] 6.42472

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 -101.943587 0.00 0 0.0000
1 singlet -101.809415 3.65 29447 339.595 2.46E-04 2.39E-02 -1.97E-03 -4.66E-02 5.24E-02
2 singlet -101.808398 3.68 29670 337.040 7.98E-05 2.66E-02 -6.08E-03 1.18E-02 2.98E-02
3 singlet -101.798684 3.94 31802 314.444 2.96E-01 1.43 -8.85E-01 -4.72E-01 1.75
4 singlet -101.792311 4.12 33201 301.197 3.54E-02 -1.74E-01 2.89E-02 -5.65E-01 5.92E-01
5 singlet -101.791187 4.15 33448 298.976 2.14E-03 9.25E-02 -3.73E-02 1.05E-01 1.45E-01
6 singlet -101.789735 4.19 33766 296.156 6.21E-04 -2.36E-02 4.27E-02 -6.05E-02 7.78E-02
7 singlet -101.787797 4.24 34192 292.470 5.05E-03 3.47E-02 -1.50E-01 -1.57E-01 2.20E-01
8 singlet -101.784234 4.34 34974 285.931 6.76E-03 2.36E-01 1.17E-02 8.73E-02 2.52E-01
9 singlet -101.780238 4.44 35851 278.937 1.66E-04 2.51E-02 2.41E-02 -1.77E-02 3.91E-02
10 singlet -101.778860 4.48 36153 276.603 7.69E-02 -7.43E-01 5.15E-02 3.80E-01 8.36E-01
11 singlet -101.776349 4.55 36704 272.451 7.38E-03 2.48E-01 -6.23E-02 -1.93E-02 2.57E-01
12 singlet -101.773839 4.62 37255 268.421 4.55E-02 -6.26E-01 1.01E-01 9.05E-03 6.34E-01
13 singlet -101.773424 4.63 37346 267.767 1.45E-02 -3.10E-01 1.07E-01 1.41E-01 3.57E-01
14 singlet -101.768671 4.76 38389 260.491 4.18E-01 1.79 -3.49E-01 -4.99E-01 1.89
15 singlet -101.763804 4.89 39458 253.439 3.35E-01 -1.28 3.05E-01 -1.02 1.67
16 singlet -101.761392 4.96 39987 250.084 4.39E-02 -1.72E-01 1.02E-01 5.66E-01 6.01E-01
17 singlet -101.760199 4.99 40249 248.457 3.31E-03 4.48E-02 2.10E-02 1.57E-01 1.64E-01
18 singlet -101.759110 5.02 40488 246.990 2.37E-01 2.85E-02 -3.30E-02 -1.38 1.38
19 singlet -101.757134 5.07 40921 244.373 1.69E-01 -6.61E-01 1.69E-01 9.48E-01 1.16
20 singlet -101.756722 5.08 41012 243.834 8.00E-03 1.96E-01 -3.34E-02 1.55E-01 2.53E-01
21 singlet -101.755098 5.13 41368 241.733 1.20E-01 7.52E-01 -2.75E-01 5.61E-01 9.78E-01
22 singlet -101.754774 5.14 41439 241.319 1.65E-01 6.31E-01 -1.97E-01 -9.34E-01 1.14
23 singlet -101.750288 5.26 42424 235.718 3.84E-02 4.55E-01 -2.89E-01 7.96E-02 5.46E-01
24 singlet -101.745351 5.39 43507 229.848 5.42E-03 -1.12E-01 1.60E-01 -5.15E-02 2.02E-01
25 singlet -101.744620 5.41 43668 229.003 9.57E-03 2.34E-01 3.53E-02 -1.27E-01 2.68E-01
26 singlet -101.743895 5.43 43827 228.171 7.31E-03 2.73E-02 -1.64E-01 1.64E-01 2.34E-01
27 singlet -101.740925 5.51 44479 224.827 5.01E-03 1.40E-01 -1.18E-01 5.74E-02 1.92E-01
28 singlet -101.740594 5.52 44552 224.461 3.35E-02 2.78E-02 -3.07E-01 -3.90E-01 4.97E-01
29 singlet -101.739748 5.55 44737 223.529 2.01E-03 -5.42E-02 -9.68E-02 5.01E-02 1.21E-01
30 singlet -101.738751 5.57 44956 222.442 1.98E-03 5.27E-02 -5.51E-02 9.33E-02 1.20E-01
31 singlet -101.738460 5.58 45020 222.126 3.31E-03 -6.28E-03 9.38E-02 -1.23E-01 1.55E-01
32 singlet -101.738275 5.59 45061 221.925 7.41E-03 -1.19E-02 1.16E-01 2.01E-01 2.32E-01
33 singlet -101.736136 5.64 45530 219.637 1.74E-03 -1.32E-02 4.92E-02 1.00E-01 1.12E-01
34 singlet -101.735249 5.67 45725 218.702 2.01E-02 -2.42E-01 5.96E-02 2.87E-01 3.80E-01
35 singlet -101.734047 5.70 45989 217.448 1.60E-03 -9.22E-02 4.80E-02 -2.56E-02 1.07E-01
36 singlet -101.732387 5.75 46353 215.739 1.25E-03 -6.11E-02 -6.66E-02 2.77E-02 9.46E-02
37 singlet -101.730837 5.79 46693 214.167 2.25E-02 -8.84E-02 8.37E-02 3.79E-01 3.98E-01
38 singlet -101.729888 5.81 46901 213.216 3.43E-02 -8.25E-02 2.05E-01 -4.38E-01 4.90E-01
39 singlet -101.728945 5.84 47108 212.280 3.17E-02 -2.84E-01 -3.73E-02 3.73E-01 4.70E-01
40 singlet -101.727435 5.88 47440 210.797 3.18E-02 2.68E-01 -1.10E-01 -3.69E-01 4.69E-01
41 singlet -101.726750 5.90 47590 210.130 7.19E-03 4.61E-02 2.10E-01 5.55E-02 2.23E-01
42 singlet -101.725649 5.93 47832 209.069 4.04E-02 2.44E-01 4.41E-01 1.54E-01 5.27E-01
43 singlet -101.724631 5.96 48055 208.096 6.02E-02 -2.14E-01 -5.95E-01 1.11E-01 6.42E-01
44 singlet -101.722191 6.02 48591 205.803 3.67E-02 -2.64E-01 1.17E-01 -4.06E-01 4.98E-01
45 singlet -101.720901 6.06 48874 204.611 1.20E-02 2.42E-01 -1.44E-01 -3.73E-02 2.85E-01
46 singlet -101.717512 6.15 49618 201.544 3.40E-02 -2.84E-01 2.33E-01 3.00E-01 4.75E-01
47 singlet -101.715834 6.20 49986 200.059 2.99E-03 -1.24E-01 -5.44E-02 -3.43E-02 1.40E-01
48 singlet -101.714522 6.23 50274 198.913 7.03E-02 -5.20E-01 4.14E-01 1.34E-01 6.78E-01
49 singlet -101.714272 6.24 50329 198.696 2.33E-02 3.08E-01 1.64E-01 1.74E-01 3.91E-01
50 singlet -101.713512 6.26 50495 198.040 2.35E-03 -7.26E-02 -7.54E-02 -6.62E-02 1.23E-01
51 singlet -101.712559 6.29 50705 197.223 7.06E-02 9.02E-02 -6.29E-01 2.32E-01 6.77E-01
52 singlet -101.709550 6.37 51365 194.687 2.70E-01 -1.12 5.98E-01 3.21E-01 1.31
53 singlet -101.709281 6.38 51424 194.464 2.78E-02 8.61E-02 -2.22E-01 -3.48E-01 4.22E-01
54 singlet -101.708485 6.40 51599 193.806 1.99E-02 -1.30E-01 -2.31E-01 -2.37E-01 3.56E-01
55 singlet -101.708093 6.41 51685 193.483 1.41E-01 2.82E-01 6.74E-01 6.07E-01 9.50E-01
56 singlet -101.707540 6.42 51806 193.030 2.16E-02 1.92E-01 3.05E-01 8.21E-02 3.70E-01
57 singlet -101.707331 6.43 51852 192.859 8.87E-02 -4.46E-02 -6.65E-01 -3.43E-01 7.50E-01
58 singlet -101.706654 6.45 52001 192.308 6.16E-02 3.87E-01 -4.19E-01 -2.54E-01 6.24E-01
59 singlet -101.705991 6.47 52146 191.771 9.92E-02 -7.36E-01 -1.68E-01 -2.37E-01 7.91E-01
60 singlet -101.705902 6.47 52166 191.699 4.67E-01 -6.98E-01 -8.21E-01 -1.33 1.71
61 singlet -101.705691 6.47 52212 191.529 6.31E-02 -3.47E-02 -6.03E-01 -1.82E-01 6.31E-01
62 singlet -101.705157 6.49 52329 191.100 1.94E-02 1.20E-01 -1.91E-01 -2.66E-01 3.50E-01
63 singlet -101.704960 6.49 52372 190.943 1.22E-01 -3.48E-01 -3.62E-01 7.20E-01 8.78E-01
64 singlet -101.703855 6.52 52615 190.062 1.76E-01 -7.28E-01 -7.57E-01 6.68E-03 1.05
65 singlet -101.703158 6.54 52768 189.512 2.70E-01 -6.83E-01 -4.78E-01 -9.96E-01 1.29
66 singlet -101.701979 6.57 53027 188.587 1.01E-02 1.73E-01 -1.82E-01 -6.21E-03 2.51E-01
67 singlet -101.701282 6.59 53180 188.044 1.24E-02 6.90E-02 -2.68E-01 1.07E-02 2.77E-01
68 singlet -101.700481 6.62 53355 187.424 9.68E-03 -1.77E-01 1.59E-01 5.20E-02 2.44E-01
69 singlet -101.700276 6.62 53400 187.267 1.19E-02 3.05E-03 -2.40E-01 -1.25E-01 2.71E-01
70 singlet -101.700084 6.63 53442 187.119 2.73E-02 -1.95E-01 2.96E-01 2.05E-01 4.10E-01
71 singlet -101.699612 6.64 53546 186.757 2.57E-02 -2.26E-01 -4.01E-02 -3.24E-01 3.97E-01
72 singlet -101.698973 6.66 53686 186.269 2.68E-02 3.24E-03 -3.88E-01 -1.15E-01 4.05E-01
73 singlet -101.697459 6.70 54019 185.123 8.73E-03 1.76E-01 -1.32E-01 6.62E-02 2.30E-01
74 singlet -101.697044 6.71 54110 184.811 1.12E-03 -7.10E-02 -3.01E-02 2.98E-02 8.27E-02
75 singlet -101.696785 6.72 54166 184.618 9.36E-03 7.81E-02 -9.08E-02 -2.06E-01 2.38E-01
76 singlet -101.696475 6.72 54235 184.386 3.40E-03 -6.59E-03 -1.12E-01 8.98E-02 1.43E-01
77 singlet -101.696296 6.73 54274 184.253 7.62E-03 2.45E-02 2.13E-01 -1.33E-02 2.15E-01
78 singlet -101.694849 6.77 54591 183.181 1.40E-02 -2.40E-01 -1.47E-01 -7.21E-02 2.91E-01
79 singlet -101.694396 6.78 54691 182.848 4.11E-02 1.36E-01 4.37E-01 1.93E-01 4.97E-01
80 singlet -101.694176 6.79 54739 182.686 4.12E-02 3.08E-02 -1.25E-01 -4.81E-01 4.98E-01
81 singlet -101.693680 6.80 54848 182.324 4.49E-03 -1.29E-01 -9.52E-02 3.32E-02 1.64E-01
82 singlet -101.692525 6.83 55101 181.485 1.96E-02 2.96E-01 -1.46E-02 1.69E-01 3.42E-01
83 singlet -101.691919 6.85 55234 181.048 2.58E-03 -8.88E-02 -3.13E-02 8.08E-02 1.24E-01
84 singlet -101.691467 6.86 55334 180.724 6.88E-03 5.83E-02 -1.05E-01 1.62E-01 2.02E-01
85 singlet -101.691154 6.87 55402 180.500 6.36E-03 6.76E-02 -1.40E-02 1.81E-01 1.94E-01
86 singlet -101.691067 6.87 55422 180.437 1.96E-03 6.29E-02 -8.61E-02 1.60E-02 1.07E-01
87 singlet -101.690909 6.88 55456 180.324 1.85E-02 -3.15E-01 -9.98E-02 1.85E-02 3.31E-01
88 singlet -101.689389 6.92 55790 179.246 4.29E-03 8.32E-02 7.52E-02 1.12E-01 1.59E-01
89 singlet -101.689288 6.92 55812 179.175 2.49E-03 1.16E-01 -1.51E-02 2.79E-02 1.21E-01
90 singlet -101.688891 6.93 55899 178.896 3.09E-02 2.11E-01 -2.09E-01 3.06E-01 4.26E-01
91 singlet -101.688179 6.95 56055 178.397 2.35E-03 -1.03E-02 -1.11E-01 -3.49E-02 1.17E-01
92 singlet -101.687851 6.96 56127 178.168 3.18E-03 2.53E-02 -1.24E-01 4.90E-02 1.36E-01
93 singlet -101.687377 6.97 56231 177.839 1.48E-03 -1.45E-02 9.10E-02 1.39E-02 9.32E-02
94 singlet -101.686751 6.99 56369 177.405 2.14E-02 1.03E-01 -3.35E-01 4.01E-02 3.53E-01
95 singlet -101.686495 7.00 56425 177.229 2.68E-03 -1.21E-01 -2.80E-02 1.38E-02 1.25E-01
96 singlet -101.686220 7.00 56485 177.039 4.35E-03 1.29E-01 1.15E-02 9.12E-02 1.59E-01
97 singlet -101.686161 7.00 56498 176.998 1.19E-02 -1.39E-01 2.23E-01 1.89E-02 2.63E-01
98 singlet -101.685368 7.03 56672 176.455 6.56E-03 -5.42E-02 -5.65E-02 1.78E-01 1.95E-01
99 singlet -101.684547 7.05 56852 175.896 3.08E-03 5.31E-02 3.83E-02 -1.16E-01 1.33E-01
100 singlet -101.684472 7.05 56869 175.845 6.77E-03 1.08E-02 3.94E-02 -1.93E-01 1.98E-01
101 singlet -101.683107 7.09 57169 174.923 1.81E-03 -5.40E-03 -1.00E-01 1.45E-02 1.02E-01
102 singlet -101.682829 7.10 57229 174.737 6.37E-03 -1.10E-01 1.24E-01 -9.47E-02 1.91E-01
103 singlet -101.682366 7.11 57331 174.427 5.96E-03 -4.44E-02 -1.70E-01 -5.72E-02 1.85E-01
104 singlet -101.682072 7.12 57396 174.231 4.58E-03 -1.41E-01 7.23E-02 3.27E-02 1.62E-01
105 singlet -101.681182 7.14 57591 173.640 3.95E-03 -5.68E-02 -1.04E-01 9.24E-02 1.50E-01
106 singlet -101.681111 7.14 57607 173.593 8.74E-03 1.63E-01 -1.51E-01 -1.95E-02 2.23E-01
107 singlet -101.680361 7.16 57771 173.098 6.65E-04 1.86E-02 1.75E-02 5.60E-02 6.15E-02
108 singlet -101.679573 7.18 57944 172.582 1.37E-03 2.06E-02 3.58E-02 -7.81E-02 8.84E-02
109 singlet -101.678748 7.21 58125 172.044 3.34E-03 1.18E-01 -6.60E-02 2.11E-02 1.37E-01
110 singlet -101.678299 7.22 58224 171.753 2.44E-03 9.08E-02 -2.05E-02 7.17E-02 1.17E-01
111 singlet -101.678227 7.22 58239 171.707 1.21E-02 9.34E-02 2.04E-01 1.34E-01 2.62E-01
112 singlet -101.677792 7.23 58335 171.425 6.30E-03 -2.75E-02 1.69E-02 1.85E-01 1.88E-01
113 singlet -101.677417 7.24 58417 171.184 6.58E-02 -7.26E-02 -5.82E-01 -1.63E-01 6.09E-01
114 singlet -101.677103 7.25 58486 170.982 3.28E-02 8.78E-02 -3.33E-01 2.57E-01 4.30E-01
115 singlet -101.676935 7.26 58523 170.874 1.78E-02 2.82E-01 -2.32E-02 -1.40E-01 3.16E-01
116 singlet -101.676354 7.27 58651 170.503 5.42E-03 2.47E-02 1.23E-02 -1.72E-01 1.74E-01
117 singlet -101.675768 7.29 58779 170.130 8.46E-03 1.64E-01 -2.68E-02 -1.40E-01 2.17E-01
118 singlet -101.675689 7.29 58797 170.079 3.24E-03 -7.53E-02 -9.12E-02 6.44E-02 1.34E-01
119 singlet -101.675557 7.29 58826 169.996 4.42E-03 -1.11E-01 9.57E-02 -5.65E-02 1.57E-01
120 singlet -101.675510 7.29 58836 169.966 3.68E-03 -2.58E-02 1.01E-01 9.85E-02 1.43E-01
121 singlet -101.674683 7.32 59017 169.443 3.37E-03 6.81E-02 1.08E-01 4.89E-02 1.37E-01
122 singlet -101.674662 7.32 59022 169.430 6.80E-03 2.15E-02 1.57E-01 -1.12E-01 1.94E-01
123 singlet -101.674138 7.33 59137 169.101 4.79E-03 1.06E-01 -1.21E-01 -2.51E-02 1.63E-01
124 singlet -101.673789 7.34 59214 168.882 4.12E-03 -1.38E-01 -5.37E-02 -2.92E-02 1.51E-01
125 singlet -101.673598 7.35 59256 168.762 1.99E-03 -6.26E-02 -3.03E-02 7.89E-02 1.05E-01
126 singlet -101.673136 7.36 59357 168.474 1.79E-02 -2.40E-01 -1.10E-01 -1.71E-01 3.15E-01
127 singlet -101.672781 7.37 59435 168.253 8.51E-03 8.52E-02 1.93E-01 -4.80E-02 2.17E-01
128 singlet -101.672631 7.37 59468 168.160 1.64E-04 1.32E-02 -2.09E-02 -1.72E-02 3.01E-02
129 singlet -101.671926 7.39 59622 167.724 1.02E-03 -6.90E-02 4.87E-03 2.90E-02 7.50E-02
130 singlet -101.670744 7.42 59882 166.997 3.01E-03 9.15E-02 -8.71E-02 -2.42E-02 1.28E-01
131 singlet -101.669984 7.45 60049 166.533 8.60E-03 7.92E-02 5.21E-02 1.95E-01 2.17E-01
132 singlet -101.669944 7.45 60057 166.509 3.09E-02 -3.69E-02 -8.23E-02 -4.01E-01 4.11E-01
133 singlet -101.668882 7.47 60291 165.865 1.74E-02 3.88E-02 -3.05E-01 2.57E-02 3.08E-01
134 singlet -101.668772 7.48 60315 165.799 1.52E-02 1.76E-01 8.37E-02 -2.11E-01 2.88E-01
135 singlet -101.668435 7.49 60389 165.596 1.52E-02 1.70E-02 1.52E-01 2.43E-01 2.88E-01
136 singlet -101.667910 7.50 60504 165.281 1.11E-02 -1.82E-01 6.49E-02 1.52E-01 2.45E-01
137 singlet -101.667569 7.51 60579 165.076 8.58E-03 -1.42E-01 5.86E-02 -1.51E-01 2.16E-01
138 singlet -101.667502 7.51 60593 165.036 3.34E-03 -5.22E-02 4.43E-02 1.16E-01 1.34E-01
139 singlet -101.667406 7.52 60614 164.979 2.55E-03 5.30E-02 -1.04E-01 -1.37E-02 1.17E-01
140 singlet -101.666863 7.53 60734 164.655 3.97E-03 -2.94E-02 7.79E-02 1.20E-01 1.46E-01
141 singlet -101.666761 7.53 60756 164.595 1.25E-02 2.48E-01 -2.42E-03 -7.89E-02 2.60E-01
142 singlet -101.666507 7.54 60812 164.443 2.00E-03 -9.32E-02 4.67E-02 2.20E-04 1.04E-01
143 singlet -101.666077 7.55 60906 164.189 2.01E-02 2.59E-01 -3.10E-02 2.00E-01 3.29E-01
144 singlet -101.665959 7.55 60932 164.119 2.62E-03 -1.03E-01 -4.25E-02 -4.14E-02 1.19E-01
145 singlet -101.665734 7.56 60981 163.986 8.38E-04 -6.54E-02 3.20E-04 -1.55E-02 6.73E-02
146 singlet -101.665145 7.58 61111 163.639 7.85E-04 1.52E-02 -4.96E-03 -6.30E-02 6.50E-02
147 singlet -101.664856 7.58 61174 163.469 4.15E-03 -6.01E-02 7.28E-02 -1.16E-01 1.49E-01
148 singlet -101.664736 7.59 61201 163.399 4.54E-02 3.09E-01 9.47E-02 -3.73E-01 4.94E-01
149 singlet -101.664155 7.60 61328 163.059 9.26E-03 1.99E-01 -3.05E-02 9.39E-02 2.22E-01
150 singlet -101.663995 7.61 61363 162.966 4.15E-03 -8.88E-02 -1.19E-01 -1.41E-02 1.49E-01
151 singlet -101.663812 7.61 61403 162.860 1.92E-02 5.27E-02 2.82E-01 1.42E-01 3.20E-01
152 singlet -101.663217 7.63 61534 162.514 2.93E-02 -7.83E-02 3.74E-01 1.01E-01 3.96E-01
153 singlet -101.662353 7.65 61723 162.015 3.97E-03 8.47E-02 -1.01E-01 -6.04E-02 1.45E-01
154 singlet -101.662219 7.66 61753 161.937 9.58E-04 -1.52E-02 -6.98E-02 -3.00E-03 7.14E-02
155 singlet -101.662100 7.66 61779 161.869 4.32E-03 -1.43E-01 -3.58E-02 3.55E-02 1.51E-01
156 singlet -101.661894 7.67 61824 161.751 4.17E-03 8.50E-02 -3.79E-02 -1.16E-01 1.49E-01
157 singlet -101.661680 7.67 61871 161.628 1.56E-02 2.31E-01 5.85E-02 -1.61E-01 2.88E-01
158 singlet -101.661544 7.67 61901 161.550 8.46E-04 -4.22E-02 1.37E-02 -5.03E-02 6.70E-02
159 singlet -101.660968 7.69 62027 161.221 1.20E-02 -7.32E-02 -8.68E-02 2.25E-01 2.52E-01
160 singlet -101.660599 7.70 62108 161.011 1.07E-02 8.85E-03 8.25E-03 -2.38E-01 2.38E-01
161 singlet -101.659278 7.74 62398 160.263 5.16E-02 3.89E-01 3.50E-02 -3.45E-01 5.21E-01
162 singlet -101.658985 7.74 62463 160.097 3.45E-02 -3.65E-01 -2.18E-01 -3.18E-02 4.26E-01
163 singlet -101.658519 7.76 62565 159.836 3.91E-02 -1.94E-01 -9.86E-02 -3.98E-01 4.54E-01
164 singlet -101.658279 7.76 62618 159.701 3.74E-02 4.07E-01 1.06E-01 -1.39E-01 4.43E-01
165 singlet -101.657752 7.78 62733 159.407 8.72E-03 1.91E-01 4.14E-02 -8.69E-02 2.13E-01
166 singlet -101.657540 7.78 62780 159.289 2.33E-02 1.77E-01 2.91E-01 -7.53E-02 3.49E-01
167 singlet -101.657248 7.79 62844 159.126 4.64E-03 -6.61E-02 -1.13E-01 -8.39E-02 1.55E-01
168 singlet -101.656786 7.80 62945 158.870 1.31E-02 -1.77E-01 -1.70E-01 9.04E-02 2.62E-01
169 singlet -101.656438 7.81 63022 158.678 7.54E-03 -4.93E-03 -1.84E-01 -7.35E-02 1.98E-01
170 singlet -101.655918 7.83 63136 158.391 2.13E-02 -2.99E-01 8.59E-02 1.20E-01 3.33E-01
171 singlet -101.655806 7.83 63160 158.329 1.66E-02 -1.05E-01 1.36E-01 -2.38E-01 2.94E-01
172 singlet -101.655616 7.84 63202 158.224 1.56E-02 2.10E-01 -1.35E-01 -1.36E-01 2.85E-01
173 singlet -101.655458 7.84 63237 158.138 2.35E-02 2.96E-01 1.18E-01 -1.43E-01 3.50E-01
174 singlet -101.655197 7.85 63294 157.995 2.94E-03 -1.16E-02 -3.55E-02 1.17E-01 1.23E-01
175 singlet -101.654858 7.86 63368 157.809 4.38E-03 -9.70E-03 -9.49E-02 1.16E-01 1.50E-01
176 singlet -101.654674 7.86 63409 157.709 6.84E-03 4.83E-02 4.36E-02 1.76E-01 1.88E-01
177 singlet -101.654218 7.87 63509 157.460 4.42E-02 -3.71E-01 -5.87E-02 -2.96E-01 4.78E-01
178 singlet -101.653679 7.89 63627 157.167 3.10E-02 1.01E-01 1.71E-01 -3.47E-01 4.00E-01
179 singlet -101.653091 7.90 63756 156.849 1.96E-03 7.25E-02 -4.00E-02 -5.70E-02 1.00E-01
180 singlet -101.652959 7.91 63785 156.778 3.82E-04 -1.71E-02 2.86E-02 -2.92E-02 4.43E-02
181 singlet -101.652809 7.91 63818 156.697 1.23E-01 -6.28E-01 3.51E-01 3.44E-01 7.98E-01
182 singlet -101.652697 7.92 63843 156.637 3.11E-03 1.21E-01 -2.51E-02 2.74E-02 1.26E-01
183 singlet -101.652411 7.92 63905 156.483 2.38E-02 -5.00E-02 -3.02E-01 -1.69E-01 3.50E-01
184 singlet -101.652042 7.93 63987 156.284 3.54E-02 1.54E-01 -3.95E-01 4.92E-02 4.27E-01
185 singlet -101.651605 7.95 64082 156.051 5.27E-03 -3.98E-02 1.47E-01 6.11E-02 1.64E-01
186 singlet -101.650969 7.96 64222 155.711 1.36E-02 1.84E-01 -1.65E-01 9.13E-02 2.64E-01
187 singlet -101.650709 7.97 64279 155.574 1.17E-02 -9.13E-02 2.06E-01 -9.51E-02 2.45E-01
188 singlet -101.650447 7.98 64337 155.434 4.64E-02 3.17E-01 -3.69E-01 1.02E-02 4.87E-01
189 singlet -101.650110 7.99 64410 155.256 1.59E-02 -1.32E-01 -2.46E-01 5.37E-02 2.85E-01
190 singlet -101.649923 7.99 64451 155.157 9.23E-02 -3.61E-01 5.59E-01 1.68E-01 6.86E-01
191 singlet -101.649677 8.00 64505 155.027 4.38E-03 5.37E-02 1.56E-02 1.38E-01 1.49E-01
192 singlet -101.649353 8.01 64577 154.856 1.08E-02 -5.44E-02 2.06E-01 9.76E-02 2.34E-01
193 singlet -101.649063 8.01 64640 154.704 1.07E-02 -2.27E-01 -4.61E-02 -2.81E-02 2.33E-01
194 singlet -101.649005 8.02 64653 154.673 5.32E-03 1.30E-01 4.29E-02 9.02E-02 1.64E-01
195 singlet -101.648662 8.03 64728 154.494 1.02E-02 2.91E-03 -2.03E-01 -1.02E-01 2.27E-01
196 singlet -101.648365 8.03 64793 154.338 2.23E-02 4.71E-02 -3.32E-01 -2.00E-02 3.36E-01
197 singlet -101.647979 8.04 64878 154.137 2.21E-02 -3.42E-02 -2.64E-01 -2.02E-01 3.35E-01
198 singlet -101.647730 8.05 64933 154.007 4.70E-02 4.03E-01 1.60E-01 2.22E-01 4.88E-01
199 singlet -101.647483 8.06 64987 153.879 2.71E-02 2.58E-01 -9.39E-02 -2.49E-01 3.70E-01
200 singlet -101.647169 8.07 65056 153.715 5.45E-03 -6.24E-02 3.90E-02 1.48E-01 1.66E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.65Osc. strength : 2.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 113a -2.4659 58.95
110a -7.2530 114a -2.1031 5.83
110a -7.2530 115a -1.7663 22.65
110a -7.2530 116a -1.6902 6.01
111a -7.2128 113a -2.4659 3.82

2 singlet∆E (eV): 3.68Osc. strength : 7.98E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 113a -2.4659 3.39
111a -7.2128 113a -2.4659 51.24
111a -7.2128 114a -2.1031 13.91
111a -7.2128 115a -1.7663 1.5
111a -7.2128 116a -1.6902 27.29

3 singlet∆E (eV): 3.94Osc. strength : 2.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.3850 113a -2.4659 1.72
109a -7.3850 114a -2.1031 3.42
112a -7.1336 113a -2.4659 88.45
112a -7.1336 115a -1.7663 1.49

4 singlet∆E (eV): 4.12Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.3850 113a -2.4659 56.51
109a -7.3850 115a -1.7663 4.12
110a -7.2530 115a -1.7663 1.52
112a -7.1336 113a -2.4659 1.05
112a -7.1336 114a -2.1031 28.08
112a -7.1336 116a -1.6902 2.01

5 singlet∆E (eV): 4.15Osc. strength : 2.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 113a -2.4659 17.75
110a -7.2530 114a -2.1031 12.15
110a -7.2530 115a -1.7663 55.82
110a -7.2530 116a -1.6902 4.44
111a -7.2128 115a -1.7663 1.72
112a -7.1336 114a -2.1031 3.74

6 singlet∆E (eV): 4.19Osc. strength : 6.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 113a -2.4659 1.05
111a -7.2128 113a -2.4659 11.68
111a -7.2128 114a -2.1031 21.58
111a -7.2128 115a -1.7663 10.91
111a -7.2128 116a -1.6902 49.47
112a -7.1336 114a -2.1031 1.22

7 singlet∆E (eV): 4.24Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 113a -2.4659 35.92
108a -7.5253 114a -2.1031 1.23
109a -7.3850 113a -2.4659 23.33
110a -7.2530 114a -2.1031 1.36
112a -7.1336 113a -2.4659 1.39
112a -7.1336 114a -2.1031 30.52

8 singlet∆E (eV): 4.34Osc. strength : 6.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 113a -2.4659 54.85
109a -7.3850 113a -2.4659 6.26
109a -7.3850 114a -2.1031 6.44
112a -7.1336 113a -2.4659 1.67
112a -7.1336 114a -2.1031 26.93

9 singlet∆E (eV): 4.44Osc. strength : 1.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.3850 114a -2.1031 1.85
110a -7.2530 113a -2.4659 1.39
111a -7.2128 113a -2.4659 30.06
111a -7.2128 114a -2.1031 60.15
111a -7.2128 116a -1.6902 4.14

10 singlet∆E (eV): 4.48Osc. strength : 7.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 113a -2.4659 1.67
108a -7.5253 113a -2.4659 2.87
109a -7.3850 113a -2.4659 4.12
109a -7.3850 114a -2.1031 74.06
111a -7.2128 114a -2.1031 1.34
112a -7.1336 113a -2.4659 2.92
112a -7.1336 114a -2.1031 3.58
112a -7.1336 115a -1.7663 3.52

11 singlet∆E (eV): 4.55Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 113a -2.4659 1.03
108a -7.5253 114a -2.1031 2.06
110a -7.2530 113a -2.4659 14.7
110a -7.2530 114a -2.1031 75.02
110a -7.2530 115a -1.7663 3.09

12 singlet∆E (eV): 4.62Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 113a -2.4659 11.15
108a -7.5253 114a -2.1031 76.97
110a -7.2530 114a -2.1031 1.13
112a -7.1336 115a -1.7663 4.03
112a -7.1336 116a -1.6902 1.4

13 singlet∆E (eV): 4.63Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 113a -2.4659 83.05
108a -7.5253 114a -2.1031 7.07
109a -7.3850 114a -2.1031 4.24
110a -7.2530 114a -2.1031 1.43
112a -7.1336 115a -1.7663 1.31

14 singlet∆E (eV): 4.76Osc. strength : 4.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 114a -2.1031 8.6
109a -7.3850 114a -2.1031 4.87
112a -7.1336 115a -1.7663 76.6
112a -7.1336 116a -1.6902 4.13

15 singlet∆E (eV): 4.89Osc. strength : 3.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -7.3850 115a -1.7663 8.51
109a -7.3850 116a -1.6902 1.11
112a -7.1336 115a -1.7663 7.67
112a -7.1336 116a -1.6902 74.78

16 singlet∆E (eV): 4.96Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 114a -2.1031 89.58
108a -7.5253 118a -1.0212 1.15
109a -7.3850 115a -1.7663 4.23

17 singlet∆E (eV): 4.99Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 115a -1.7663 1.84
111a -7.2128 115a -1.7663 82.11
111a -7.2128 116a -1.6902 12.66

18 singlet∆E (eV): 5.02Osc. strength : 2.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 117a -1.1265 2.73
108a -7.5253 115a -1.7663 5.26
108a -7.5253 116a -1.6902 10.29
108a -7.5253 118a -1.0212 3.9
109a -7.3850 113a -2.4659 1.79
109a -7.3850 115a -1.7663 48.38
109a -7.3850 116a -1.6902 14.61
109a -7.3850 118a -1.0212 1.52
110a -7.2530 116a -1.6902 1.47
112a -7.1336 116a -1.6902 1.81

19 singlet∆E (eV): 5.07Osc. strength : 1.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 114a -2.1031 4.89
107a -7.8299 116a -1.6902 1.72
107a -7.8299 117a -1.1265 7.41
108a -7.5253 115a -1.7663 1.91
108a -7.5253 116a -1.6902 2.5
108a -7.5253 118a -1.0212 4.96
109a -7.3850 115a -1.7663 20.76
109a -7.3850 116a -1.6902 34.03
109a -7.3850 118a -1.0212 1.28
110a -7.2530 116a -1.6902 4.15

20 singlet∆E (eV): 5.08Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 118a -1.0212 1.04
109a -7.3850 116a -1.6902 3.14
110a -7.2530 115a -1.7663 9.89
110a -7.2530 116a -1.6902 79.42
111a -7.2128 116a -1.6902 1.82

21 singlet∆E (eV): 5.13Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 114a -2.1031 1.8
107a -7.8299 116a -1.6902 2.28
107a -7.8299 117a -1.1265 9.4
108a -7.5253 115a -1.7663 20.7
108a -7.5253 116a -1.6902 9.55
108a -7.5253 118a -1.0212 8.13
109a -7.3850 115a -1.7663 2.94
109a -7.3850 116a -1.6902 31.12
109a -7.3850 118a -1.0212 1.96
112a -7.1336 117a -1.1265 3.81

22 singlet∆E (eV): 5.14Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 117a -1.1265 2.85
108a -7.5253 115a -1.7663 67.6
108a -7.5253 116a -1.6902 2.94
108a -7.5253 118a -1.0212 4.25
109a -7.3850 115a -1.7663 2.37
109a -7.3850 116a -1.6902 9.92
109a -7.3850 118a -1.0212 1.38
112a -7.1336 117a -1.1265 1.01

23 singlet∆E (eV): 5.26Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6813 113a -2.4659 1
107a -7.8299 115a -1.7663 1.04
107a -7.8299 117a -1.1265 4.8
108a -7.5253 116a -1.6902 67.8
108a -7.5253 118a -1.0212 9.96
109a -7.3850 115a -1.7663 1.36
109a -7.3850 118a -1.0212 4.16
112a -7.1336 117a -1.1265 2.38
112a -7.1336 118a -1.0212 2.01

24 singlet∆E (eV): 5.39Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 113a -2.4659 1.23
106a -8.6813 113a -2.4659 1.76
107a -7.8299 115a -1.7663 10.63
107a -7.8299 116a -1.6902 1.16
107a -7.8299 117a -1.1265 2.32
108a -7.5253 117a -1.1265 1.62
112a -7.1336 117a -1.1265 72.74
112a -7.1336 118a -1.0212 4.03

25 singlet∆E (eV): 5.41Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 114a -2.1031 1.08
106a -8.6813 113a -2.4659 19.17
107a -7.8299 115a -1.7663 64.69
107a -7.8299 116a -1.6902 1.73
112a -7.1336 117a -1.1265 2.86
112a -7.1336 118a -1.0212 2.01

26 singlet∆E (eV): 5.43Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 113a -2.4659 4.33
106a -8.6813 113a -2.4659 62.5
107a -7.8299 115a -1.7663 13.59
107a -7.8299 116a -1.6902 1.41
108a -7.5253 118a -1.0212 1.13
109a -7.3850 116a -1.6902 1.07
112a -7.1336 117a -1.1265 7.61

27 singlet∆E (eV): 5.51Osc. strength : 5.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6813 113a -2.4659 2.53
107a -7.8299 116a -1.6902 6.47
108a -7.5253 117a -1.1265 1.15
108a -7.5253 118a -1.0212 1.96
109a -7.3850 118a -1.0212 1.6
112a -7.1336 118a -1.0212 80.63

28 singlet∆E (eV): 5.52Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 113a -2.4659 5.46
102a -9.4546 115a -1.7663 1.19
103a -9.3869 114a -2.1031 2.5
105a -8.8125 113a -2.4659 67.66
105a -8.8125 114a -2.1031 1.31
106a -8.6813 113a -2.4659 1.77
107a -7.8299 116a -1.6902 6.97
109a -7.3850 117a -1.1265 1.78

29 singlet∆E (eV): 5.55Osc. strength : 2.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 114a -2.1031 1.56
102a -9.4546 113a -2.4659 8.14
102a -9.4546 115a -1.7663 2.38
103a -9.3869 113a -2.4659 2.64
103a -9.3869 114a -2.1031 8.3
103a -9.3869 116a -1.6902 1.71
107a -7.8299 116a -1.6902 55.17
107a -7.8299 117a -1.1265 4.16
108a -7.5253 118a -1.0212 3.32
109a -7.3850 118a -1.0212 1.32

30 singlet∆E (eV): 5.57Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 113a -2.4659 4.9
100a -9.7531 115a -1.7663 1.3
102a -9.4546 113a -2.4659 1.27
102a -9.4546 114a -2.1031 18.43
102a -9.4546 116a -1.6902 1.25
103a -9.3869 113a -2.4659 26.48
103a -9.3869 114a -2.1031 14.18
103a -9.3869 115a -1.7663 4.01
103a -9.3869 116a -1.6902 3.78
107a -7.8299 115a -1.7663 1.34

31 singlet∆E (eV): 5.58Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 113a -2.4659 2.71
102a -9.4546 114a -2.1031 2.67
103a -9.3869 113a -2.4659 1.8
111a -7.2128 117a -1.1265 84.5
111a -7.2128 118a -1.0212 1.02

32 singlet∆E (eV): 5.59Osc. strength : 7.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 113a -2.4659 1.09
100a -9.7531 114a -2.1031 3.03
101a -9.6443 113a -2.4659 1.05
102a -9.4546 113a -2.4659 31.22
102a -9.4546 114a -2.1031 4.01
102a -9.4546 115a -1.7663 5.79
103a -9.3869 114a -2.1031 7.68
105a -8.8125 113a -2.4659 12.64
105a -8.8125 114a -2.1031 1.24
107a -7.8299 115a -1.7663 4.83

33 singlet∆E (eV): 5.64Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 117a -1.1265 96.04

34 singlet∆E (eV): 5.67Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 113a -2.4659 2.02
108a -7.5253 117a -1.1265 4.21
109a -7.3850 117a -1.1265 87.55

35 singlet∆E (eV): 5.70Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.2128 116a -1.6902 1.05
111a -7.2128 117a -1.1265 1.71
111a -7.2128 118a -1.0212 95.91

36 singlet∆E (eV): 5.75Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 118a -1.0212 96.28

37 singlet∆E (eV): 5.79Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6813 114a -2.1031 1.74
107a -7.8299 118a -1.0212 1.43
108a -7.5253 117a -1.1265 8.47
108a -7.5253 118a -1.0212 14.57
109a -7.3850 118a -1.0212 68.32

38 singlet∆E (eV): 5.81Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6813 114a -2.1031 73.54
106a -8.6813 115a -1.7663 1.58
106a -8.6813 116a -1.6902 3.43
107a -7.8299 118a -1.0212 1.13
108a -7.5253 117a -1.1265 5.52
108a -7.5253 118a -1.0212 2.8
109a -7.3850 118a -1.0212 3.27

39 singlet∆E (eV): 5.84Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 114a -2.1031 1.93
106a -8.6813 114a -2.1031 7.19
106a -8.6813 116a -1.6902 1.27
107a -7.8299 117a -1.1265 2.03
107a -7.8299 118a -1.0212 13.48
108a -7.5253 117a -1.1265 50.24
108a -7.5253 118a -1.0212 6.41
109a -7.3850 117a -1.1265 1.8
109a -7.3850 118a -1.0212 2.8
112a -7.1336 119a -0.4541 2.74

40 singlet∆E (eV): 5.88Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 114a -2.1031 4.77
108a -7.5253 117a -1.1265 1.97
108a -7.5253 120a -0.1625 1.1
109a -7.3850 120a -0.1625 5.93
112a -7.1336 119a -0.4541 75.1
112a -7.1336 120a -0.1625 2.47
112a -7.1336 122a 0.0663 2.9

41 singlet∆E (eV): 5.90Osc. strength : 7.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 114a -2.1031 72.42
105a -8.8125 115a -1.7663 7.57
106a -8.6813 114a -2.1031 1.58
106a -8.6813 115a -1.7663 2.36
107a -7.8299 118a -1.0212 1.56
108a -7.5253 117a -1.1265 2.03
112a -7.1336 119a -0.4541 3.37

42 singlet∆E (eV): 5.93Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 120a -0.1625 1.37
111a -7.2128 119a -0.4541 55.67
111a -7.2128 120a -0.1625 22.75
111a -7.2128 122a 0.0663 9.2
111a -7.2128 123a 0.1845 3.66
111a -7.2128 124a 0.3894 1.37
111a -7.2128 127a 0.6308 1.06

43 singlet∆E (eV): 5.96Osc. strength : 6.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 118a -1.0212 1.46
110a -7.2530 119a -0.4541 54.92
110a -7.2530 120a -0.1625 22.83
110a -7.2530 122a 0.0663 7.02
110a -7.2530 123a 0.1845 5.06
110a -7.2530 125a 0.4638 1.15
111a -7.2128 120a -0.1625 1.71

44 singlet∆E (eV): 6.02Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 119a -0.4541 2.87
109a -7.3850 119a -0.4541 43.22
109a -7.3850 120a -0.1625 2.71
109a -7.3850 122a 0.0663 2.77
112a -7.1336 120a -0.1625 38.09
112a -7.1336 123a 0.1845 2.21

45 singlet∆E (eV): 6.06Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 113a -2.4659 3.37
102a -9.4546 114a -2.1031 6.48
102a -9.4546 116a -1.6902 2.2
103a -9.3869 113a -2.4659 50.28
103a -9.3869 114a -2.1031 14.71
103a -9.3869 115a -1.7663 1.47
103a -9.3869 116a -1.6902 8
104a -9.3199 113a -2.4659 3.07
106a -8.6813 116a -1.6902 2.44

46 singlet∆E (eV): 6.15Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 114a -2.1031 2.13
100a -9.7531 115a -1.7663 1.68
102a -9.4546 113a -2.4659 35.52
102a -9.4546 114a -2.1031 20.2
102a -9.4546 115a -1.7663 13.74
103a -9.3869 114a -2.1031 6.3
103a -9.3869 116a -1.6902 1.28
104a -9.3199 113a -2.4659 2.48
105a -8.8125 115a -1.7663 3.9
106a -8.6813 116a -1.6902 2.5

47 singlet∆E (eV): 6.20Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 118a -1.0212 2.68
108a -7.5253 120a -0.1625 11.96
108a -7.5253 121a -0.0743 33.18
108a -7.5253 123a 0.1845 13.37
109a -7.3850 120a -0.1625 4.69
109a -7.3850 121a -0.0743 11.59
109a -7.3850 123a 0.1845 3.81
112a -7.1336 120a -0.1625 1.17
112a -7.1336 121a -0.0743 8.85
112a -7.1336 123a 0.1845 2.13

48 singlet∆E (eV): 6.23Osc. strength : 7.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 113a -2.4659 10.75
101a -9.6443 114a -2.1031 1.91
104a -9.3199 113a -2.4659 15.03
104a -9.3199 114a -2.1031 1
106a -8.6813 115a -1.7663 53.16
106a -8.6813 116a -1.6902 3.19
107a -7.8299 118a -1.0212 2.82
108a -7.5253 119a -0.4541 1.67

49 singlet∆E (eV): 6.24Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6813 115a -1.7663 2.31
106a -8.6813 116a -1.6902 3.16
108a -7.5253 119a -0.4541 45.58
108a -7.5253 120a -0.1625 2.93
108a -7.5253 122a 0.0663 4.02
109a -7.3850 119a -0.4541 16.33
109a -7.3850 122a 0.0663 2.66
112a -7.1336 119a -0.4541 1.56
112a -7.1336 120a -0.1625 4.41
112a -7.1336 122a 0.0663 5.29

50 singlet∆E (eV): 6.26Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 113a -2.4659 16.7
101a -9.6443 114a -2.1031 2.32
102a -9.4546 115a -1.7663 1.98
103a -9.3869 113a -2.4659 1.12
104a -9.3199 113a -2.4659 33.42
105a -8.8125 115a -1.7663 4.18
106a -8.6813 115a -1.7663 26.16
106a -8.6813 116a -1.6902 5.68

51 singlet∆E (eV): 6.29Osc. strength : 7.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -9.3869 113a -2.4659 4.02
105a -8.8125 115a -1.7663 16.18
106a -8.6813 114a -2.1031 3.78
106a -8.6813 115a -1.7663 4.91
106a -8.6813 116a -1.6902 51.15
107a -7.8299 118a -1.0212 1.27
108a -7.5253 119a -0.4541 1.91
111a -7.2128 119a -0.4541 1.49

52 singlet∆E (eV): 6.37Osc. strength : 2.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 113a -2.4659 1.31
102a -9.4546 114a -2.1031 1.05
104a -9.3199 113a -2.4659 17.95
105a -8.8125 114a -2.1031 3.33
105a -8.8125 115a -1.7663 21.72
105a -8.8125 116a -1.6902 1.62
106a -8.6813 116a -1.6902 10.03
107a -7.8299 117a -1.1265 5.13
107a -7.8299 118a -1.0212 7.85
108a -7.5253 117a -1.1265 2.54

53 singlet∆E (eV): 6.38Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 119a -0.4541 2.26
107a -7.8299 121a -0.0743 1.01
108a -7.5253 119a -0.4541 7.94
109a -7.3850 119a -0.4541 1.94
109a -7.3850 120a -0.1625 13.91
109a -7.3850 123a 0.1845 2.42
112a -7.1336 119a -0.4541 7.73
112a -7.1336 120a -0.1625 7.83
112a -7.1336 121a -0.0743 16.59
112a -7.1336 122a 0.0663 20.46

54 singlet∆E (eV): 6.40Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -9.3869 114a -2.1031 2.48
103a -9.3869 116a -1.6902 2.87
105a -8.8125 115a -1.7663 14.07
105a -8.8125 116a -1.6902 63.38
106a -8.6813 116a -1.6902 3.4
108a -7.5253 119a -0.4541 1.13

55 singlet∆E (eV): 6.41Osc. strength : 1.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 115a -1.7663 3.87
105a -8.8125 116a -1.6902 6.42
107a -7.8299 117a -1.1265 4.46
107a -7.8299 120a -0.1625 3.45
107a -7.8299 121a -0.0743 13.13
107a -7.8299 123a 0.1845 5.08
108a -7.5253 118a -1.0212 2.51
108a -7.5253 119a -0.4541 7.6
108a -7.5253 121a -0.0743 4.18
111a -7.2128 119a -0.4541 2.45

56 singlet∆E (eV): 6.42Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 113a -2.4659 4.14
104a -9.3199 113a -2.4659 3.55
105a -8.8125 116a -1.6902 1.11
108a -7.5253 119a -0.4541 1.15
110a -7.2530 119a -0.4541 1.47
111a -7.2128 119a -0.4541 31.76
111a -7.2128 120a -0.1625 30.68
111a -7.2128 122a 0.0663 7.53
111a -7.2128 123a 0.1845 1.87
111a -7.2128 124a 0.3894 1.43

57 singlet∆E (eV): 6.43Osc. strength : 8.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 113a -2.4659 3.04
101a -9.6443 113a -2.4659 27.47
101a -9.6443 114a -2.1031 1.39
102a -9.4546 115a -1.7663 1.66
103a -9.3869 113a -2.4659 2.44
104a -9.3199 113a -2.4659 14.91
105a -8.8125 114a -2.1031 1.4
105a -8.8125 115a -1.7663 3.15
105a -8.8125 116a -1.6902 7.37
106a -8.6813 116a -1.6902 1.58

58 singlet∆E (eV): 6.45Osc. strength : 6.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 113a -2.4659 5.64
104a -9.3199 113a -2.4659 1.55
106a -8.6813 116a -1.6902 1.23
107a -7.8299 119a -0.4541 1.6
108a -7.5253 119a -0.4541 2.91
109a -7.3850 119a -0.4541 21.14
109a -7.3850 120a -0.1625 2.98
109a -7.3850 123a 0.1845 2.13
109a -7.3850 125a 0.4638 1.84
112a -7.1336 120a -0.1625 20.92

59 singlet∆E (eV): 6.47Osc. strength : 9.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 113a -2.4659 4.24
102a -9.4546 114a -2.1031 1.12
103a -9.3869 116a -1.6902 1.53
104a -9.3199 113a -2.4659 1.25
107a -7.8299 117a -1.1265 6.3
107a -7.8299 118a -1.0212 3.48
108a -7.5253 117a -1.1265 1.16
108a -7.5253 118a -1.0212 3.4
108a -7.5253 120a -0.1625 1.35
110a -7.2530 119a -0.4541 19.35

60 singlet∆E (eV): 6.47Osc. strength : 4.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 113a -2.4659 1.55
103a -9.3869 114a -2.1031 3.1
103a -9.3869 116a -1.6902 3.52
107a -7.8299 117a -1.1265 14.96
107a -7.8299 118a -1.0212 6.45
107a -7.8299 119a -0.4541 1.08
107a -7.8299 121a -0.0743 2.15
107a -7.8299 123a 0.1845 1.02
108a -7.5253 117a -1.1265 1.2
108a -7.5253 118a -1.0212 7.5

61 singlet∆E (eV): 6.47Osc. strength : 6.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 116a -1.6902 1.36
102a -9.4546 114a -2.1031 4.77
102a -9.4546 116a -1.6902 6.39
103a -9.3869 114a -2.1031 14.55
103a -9.3869 115a -1.7663 7.79
103a -9.3869 116a -1.6902 28.66
104a -9.3199 116a -1.6902 1.17
105a -8.8125 116a -1.6902 8.39
110a -7.2530 119a -0.4541 5.98
110a -7.2530 120a -0.1625 6.26

62 singlet∆E (eV): 6.49Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 113a -2.4659 2.91
100a -9.7531 115a -1.7663 3.53
101a -9.6443 113a -2.4659 7.97
101a -9.6443 115a -1.7663 1.99
102a -9.4546 114a -2.1031 26.36
102a -9.4546 115a -1.7663 36.66
102a -9.4546 116a -1.6902 2.6
103a -9.3869 114a -2.1031 6.19
103a -9.3869 115a -1.7663 3.87
104a -9.3199 113a -2.4659 1.27

63 singlet∆E (eV): 6.49Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 113a -2.4659 23.16
101a -9.6443 113a -2.4659 3.86
102a -9.4546 116a -1.6902 1.32
103a -9.3869 114a -2.1031 3.09
103a -9.3869 116a -1.6902 3.27
105a -8.8125 115a -1.7663 7.16
107a -7.8299 118a -1.0212 25.41
108a -7.5253 117a -1.1265 5.74
110a -7.2530 119a -0.4541 2.11
110a -7.2530 120a -0.1625 3.79

64 singlet∆E (eV): 6.52Osc. strength : 1.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 113a -2.4659 40.02
102a -9.4546 113a -2.4659 2.01
102a -9.4546 114a -2.1031 2.19
103a -9.3869 113a -2.4659 2.14
105a -8.8125 115a -1.7663 2.41
105a -8.8125 116a -1.6902 1.33
107a -7.8299 117a -1.1265 3.05
107a -7.8299 118a -1.0212 10.84
107a -7.8299 119a -0.4541 1.03
107a -7.8299 120a -0.1625 1.41

65 singlet∆E (eV): 6.54Osc. strength : 2.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 113a -2.4659 15.01
101a -9.6443 113a -2.4659 2.05
107a -7.8299 117a -1.1265 12.42
107a -7.8299 118a -1.0212 4.53
107a -7.8299 119a -0.4541 2.23
107a -7.8299 120a -0.1625 7.7
107a -7.8299 121a -0.0743 8.91
107a -7.8299 123a 0.1845 4.41
108a -7.5253 118a -1.0212 5.33
108a -7.5253 119a -0.4541 2.14

66 singlet∆E (eV): 6.57Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 119a -0.4541 3.71
107a -7.8299 121a -0.0743 2.97
109a -7.3850 120a -0.1625 3.96
111a -7.2128 121a -0.0743 62.94
111a -7.2128 123a 0.1845 1.96
111a -7.2128 124a 0.3894 9.16
111a -7.2128 130a 0.7545 1.38
112a -7.1336 122a 0.0663 1.29

67 singlet∆E (eV): 6.59Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 119a -0.4541 48.7
107a -7.8299 121a -0.0743 8.88
107a -7.8299 122a 0.0663 6.96
109a -7.3850 120a -0.1625 5.82
110a -7.2530 121a -0.0743 4.11
111a -7.2128 121a -0.0743 9.73
111a -7.2128 124a 0.3894 1.56
112a -7.1336 121a -0.0743 2.12

68 singlet∆E (eV): 6.62Osc. strength : 9.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 113a -2.4659 7.84
101a -9.6443 114a -2.1031 22.51
102a -9.4546 115a -1.7663 1.07
103a -9.3869 114a -2.1031 1.39
104a -9.3199 114a -2.1031 51.24
104a -9.3199 117a -1.1265 1.18
107a -7.8299 119a -0.4541 1.11
109a -7.3850 120a -0.1625 1.91
110a -7.2530 121a -0.0743 1.63
112a -7.1336 122a 0.0663 1.19

69 singlet∆E (eV): 6.62Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 119a -0.4541 9.42
108a -7.5253 119a -0.4541 1.64
109a -7.3850 120a -0.1625 6.37
109a -7.3850 121a -0.0743 1.36
110a -7.2530 120a -0.1625 10.13
110a -7.2530 121a -0.0743 38.77
110a -7.2530 122a 0.0663 5.7
110a -7.2530 123a 0.1845 5.33
110a -7.2530 124a 0.3894 1.41
110a -7.2530 125a 0.4638 2.81

70 singlet∆E (eV): 6.63Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 114a -2.1031 1.4
104a -9.3199 114a -2.1031 4.19
107a -7.8299 119a -0.4541 6.66
107a -7.8299 120a -0.1625 1.24
108a -7.5253 119a -0.4541 4.21
109a -7.3850 120a -0.1625 15.78
109a -7.3850 121a -0.0743 7.4
109a -7.3850 122a 0.0663 1.49
110a -7.2530 120a -0.1625 2.62
110a -7.2530 121a -0.0743 8.13

71 singlet∆E (eV): 6.64Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 119a -0.4541 1.28
107a -7.8299 120a -0.1625 2.33
107a -7.8299 121a -0.0743 6.5
107a -7.8299 123a 0.1845 3.05
108a -7.5253 120a -0.1625 1.13
108a -7.5253 121a -0.0743 3.66
108a -7.5253 122a 0.0663 1.28
109a -7.3850 120a -0.1625 5.67
109a -7.3850 121a -0.0743 15.99
109a -7.3850 122a 0.0663 10.4

72 singlet∆E (eV): 6.66Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.2128 120a -0.1625 27.23
111a -7.2128 121a -0.0743 7.66
111a -7.2128 122a 0.0663 30.8
111a -7.2128 123a 0.1845 11.54
111a -7.2128 124a 0.3894 4.7
111a -7.2128 126a 0.5424 3.79
111a -7.2128 128a 0.7200 3.74
111a -7.2128 129a 0.7461 2.4

73 singlet∆E (eV): 6.70Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 121a -0.0743 3.19
109a -7.3850 120a -0.1625 11.09
109a -7.3850 121a -0.0743 20.47
109a -7.3850 125a 0.4638 2.5
109a -7.3850 129a 0.7461 1.12
110a -7.2530 121a -0.0743 1.03
112a -7.1336 121a -0.0743 2.07
112a -7.1336 122a 0.0663 10.41
112a -7.1336 123a 0.1845 9.72
112a -7.1336 124a 0.3894 14.65

74 singlet∆E (eV): 6.71Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 120a -0.1625 2.68
111a -7.2128 120a -0.1625 2.57
111a -7.2128 121a -0.0743 1.8
111a -7.2128 122a 0.0663 9.94
111a -7.2128 124a 0.3894 1.51
111a -7.2128 127a 0.6308 3.89
111a -7.2128 128a 0.7200 6.7
111a -7.2128 129a 0.7461 17.62
111a -7.2128 130a 0.7545 40.73
111a -7.2128 131a 0.8628 3

75 singlet∆E (eV): 6.72Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 119a -0.4541 2.03
108a -7.5253 120a -0.1625 33.08
108a -7.5253 121a -0.0743 12.23
108a -7.5253 123a 0.1845 1.24
109a -7.3850 121a -0.0743 2.08
110a -7.2530 120a -0.1625 6.56
110a -7.2530 121a -0.0743 3.94
110a -7.2530 122a 0.0663 7.13
110a -7.2530 125a 0.4638 3.54
110a -7.2530 128a 0.7200 1.76

76 singlet∆E (eV): 6.72Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 119a -0.4541 1.29
108a -7.5253 120a -0.1625 14.97
108a -7.5253 121a -0.0743 3.08
108a -7.5253 123a 0.1845 1.33
110a -7.2530 120a -0.1625 13.07
110a -7.2530 121a -0.0743 9.87
110a -7.2530 122a 0.0663 25.77
110a -7.2530 123a 0.1845 2.43
110a -7.2530 125a 0.4638 3.97
110a -7.2530 127a 0.6308 2.77

77 singlet∆E (eV): 6.73Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 120a -0.1625 1.41
110a -7.2530 121a -0.0743 15.16
110a -7.2530 122a 0.0663 2.7
110a -7.2530 123a 0.1845 1.11
110a -7.2530 126a 0.5424 9.27
110a -7.2530 127a 0.6308 1.13
110a -7.2530 128a 0.7200 20.06
110a -7.2530 129a 0.7461 36.04
110a -7.2530 130a 0.7545 2.13
110a -7.2530 131a 0.8628 1.34

78 singlet∆E (eV): 6.77Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 114a -2.1031 1.3
101a -9.6443 114a -2.1031 13.88
101a -9.6443 117a -1.1265 4.6
103a -9.3869 114a -2.1031 1.24
104a -9.3199 114a -2.1031 14.26
105a -8.8125 117a -1.1265 12.93
106a -8.6813 117a -1.1265 42.37

79 singlet∆E (eV): 6.78Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 114a -2.1031 3.1
101a -9.6443 113a -2.4659 1.01
101a -9.6443 114a -2.1031 33.23
102a -9.4546 114a -2.1031 1.3
103a -9.3869 114a -2.1031 2.21
104a -9.3199 114a -2.1031 13.69
104a -9.3199 116a -1.6902 2.12
104a -9.3199 117a -1.1265 7.47
105a -8.8125 117a -1.1265 2.66
106a -8.6813 117a -1.1265 13.44

80 singlet∆E (eV): 6.79Osc. strength : 4.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 114a -2.1031 2.47
104a -9.3199 117a -1.1265 1.45
106a -8.6813 117a -1.1265 9.08
108a -7.5253 120a -0.1625 1.01
108a -7.5253 121a -0.0743 5.76
108a -7.5253 130a 0.7545 1.98
109a -7.3850 120a -0.1625 2.37
109a -7.3850 121a -0.0743 3.3
109a -7.3850 122a 0.0663 5.99
109a -7.3850 124a 0.3894 1.33

81 singlet∆E (eV): 6.80Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 119a -0.4541 1.94
108a -7.5253 122a 0.0663 7.08
108a -7.5253 123a 0.1845 1.28
108a -7.5253 129a 0.7461 1.89
109a -7.3850 120a -0.1625 3.18
109a -7.3850 121a -0.0743 4.73
109a -7.3850 122a 0.0663 9.52
109a -7.3850 128a 0.7200 1.44
109a -7.3850 129a 0.7461 7.8
109a -7.3850 130a 0.7545 1.55

82 singlet∆E (eV): 6.83Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 114a -2.1031 6.5
105a -8.8125 117a -1.1265 1.27
108a -7.5253 119a -0.4541 2.1
108a -7.5253 120a -0.1625 7.55
108a -7.5253 121a -0.0743 1.56
108a -7.5253 122a 0.0663 17.13
108a -7.5253 123a 0.1845 4.81
108a -7.5253 124a 0.3894 1.63
108a -7.5253 128a 0.7200 1.9
109a -7.3850 121a -0.0743 6.17

83 singlet∆E (eV): 6.85Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 114a -2.1031 67.12
101a -9.6443 114a -2.1031 4.57
103a -9.3869 114a -2.1031 3.91
104a -9.3199 116a -1.6902 1.8
104a -9.3199 117a -1.1265 2.57
104a -9.3199 118a -1.0212 1.21
109a -7.3850 121a -0.0743 1.19
109a -7.3850 122a 0.0663 2.74
109a -7.3850 129a 0.7461 1.04
112a -7.1336 129a 0.7461 1.13

84 singlet∆E (eV): 6.86Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 114a -2.1031 2.22
107a -7.8299 121a -0.0743 1.22
108a -7.5253 120a -0.1625 4.72
108a -7.5253 121a -0.0743 4.94
108a -7.5253 122a 0.0663 8.54
108a -7.5253 123a 0.1845 4.75
108a -7.5253 126a 0.5424 3.17
109a -7.3850 122a 0.0663 13.8
109a -7.3850 123a 0.1845 11.31
109a -7.3850 124a 0.3894 2.25

85 singlet∆E (eV): 6.87Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 114a -2.1031 2.6
101a -9.6443 114a -2.1031 4.29
104a -9.3199 114a -2.1031 2.41
104a -9.3199 116a -1.6902 17.93
104a -9.3199 117a -1.1265 19.52
104a -9.3199 118a -1.0212 13.5
106a -8.6813 117a -1.1265 6.15
111a -7.2128 122a 0.0663 6.69
111a -7.2128 123a 0.1845 10.94
111a -7.2128 124a 0.3894 3.22

86 singlet∆E (eV): 6.87Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 114a -2.1031 1.74
101a -9.6443 114a -2.1031 1.08
104a -9.3199 116a -1.6902 6.77
104a -9.3199 117a -1.1265 8.24
104a -9.3199 118a -1.0212 5.17
106a -8.6813 117a -1.1265 2.44
111a -7.2128 121a -0.0743 2.26
111a -7.2128 122a 0.0663 17.01
111a -7.2128 123a 0.1845 29.53
111a -7.2128 124a 0.3894 7.91

87 singlet∆E (eV): 6.88Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 117a -1.1265 1.8
104a -9.3199 116a -1.6902 1.18
104a -9.3199 118a -1.0212 2.38
105a -8.8125 117a -1.1265 64.44
106a -8.6813 117a -1.1265 15.51
106a -8.6813 118a -1.0212 5.22
109a -7.3850 122a 0.0663 1.16

88 singlet∆E (eV): 6.92Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -9.3869 115a -1.7663 2.12
105a -8.8125 117a -1.1265 1.38
106a -8.6813 118a -1.0212 4.75
108a -7.5253 121a -0.0743 1.14
108a -7.5253 122a 0.0663 9.28
108a -7.5253 123a 0.1845 3.04
109a -7.3850 120a -0.1625 1.58
109a -7.3850 121a -0.0743 8.47
109a -7.3850 122a 0.0663 6.47
109a -7.3850 123a 0.1845 6.29

89 singlet∆E (eV): 6.92Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 115a -1.7663 7.38
102a -9.4546 116a -1.6902 4.84
103a -9.3869 115a -1.7663 61.82
103a -9.3869 116a -1.6902 13.41
104a -9.3199 115a -1.7663 3.95
105a -8.8125 117a -1.1265 1.13
112a -7.1336 124a 0.3894 1.36

90 singlet∆E (eV): 6.93Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 118a -1.0212 2.45
104a -9.3199 117a -1.1265 5.4
104a -9.3199 118a -1.0212 1.05
105a -8.8125 117a -1.1265 3.26
105a -8.8125 118a -1.0212 14.52
106a -8.6813 118a -1.0212 55.28
112a -7.1336 124a 0.3894 2.43

91 singlet∆E (eV): 6.95Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 120a -0.1625 4.01
108a -7.5253 121a -0.0743 1.47
108a -7.5253 122a 0.0663 11.08
108a -7.5253 123a 0.1845 7.51
108a -7.5253 126a 0.5424 3.34
109a -7.3850 122a 0.0663 2.03
109a -7.3850 123a 0.1845 13.38
110a -7.2530 121a -0.0743 2.5
110a -7.2530 122a 0.0663 8.75
110a -7.2530 123a 0.1845 15.89

92 singlet∆E (eV): 6.96Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 120a -0.1625 1.86
108a -7.5253 121a -0.0743 1.2
108a -7.5253 122a 0.0663 9.1
108a -7.5253 123a 0.1845 1.23
109a -7.3850 122a 0.0663 1.63
109a -7.3850 123a 0.1845 5.22
110a -7.2530 120a -0.1625 1.36
110a -7.2530 121a -0.0743 1.66
110a -7.2530 122a 0.0663 16.72
110a -7.2530 123a 0.1845 37.82

93 singlet∆E (eV): 6.97Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 118a -1.0212 1.34
106a -8.6813 118a -1.0212 1.18
108a -7.5253 121a -0.0743 6.22
108a -7.5253 122a 0.0663 5.58
108a -7.5253 123a 0.1845 5.31
109a -7.3850 120a -0.1625 1.81
109a -7.3850 121a -0.0743 3.74
109a -7.3850 126a 0.5424 2.28
109a -7.3850 129a 0.7461 5.84
112a -7.1336 124a 0.3894 3.58

94 singlet∆E (eV): 6.99Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 116a -1.6902 1.77
102a -9.4546 115a -1.7663 2.71
102a -9.4546 116a -1.6902 25.39
103a -9.3869 116a -1.6902 4.83
104a -9.3199 115a -1.7663 4.07
104a -9.3199 116a -1.6902 3.29
104a -9.3199 117a -1.1265 1.32
105a -8.8125 118a -1.0212 24.29
106a -8.6813 118a -1.0212 17.5
110a -7.2530 125a 0.4638 1.31

95 singlet∆E (eV): 7.00Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 116a -1.6902 1.43
102a -9.4546 115a -1.7663 2.5
102a -9.4546 116a -1.6902 24.36
103a -9.3869 116a -1.6902 5.31
104a -9.3199 115a -1.7663 2.64
104a -9.3199 116a -1.6902 2.17
105a -8.8125 118a -1.0212 37.91
106a -8.6813 118a -1.0212 2.33
110a -7.2530 125a 0.4638 4.73
111a -7.2128 124a 0.3894 1.3

96 singlet∆E (eV): 7.00Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 116a -1.6902 3.52
105a -8.8125 118a -1.0212 8
106a -8.6813 118a -1.0212 1.67
108a -7.5253 122a 0.0663 1.24
108a -7.5253 123a 0.1845 2.17
110a -7.2530 120a -0.1625 1.15
110a -7.2530 121a -0.0743 3.85
110a -7.2530 122a 0.0663 1.05
110a -7.2530 125a 0.4638 20.48
110a -7.2530 129a 0.7461 2.64

97 singlet∆E (eV): 7.00Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 118a -1.0212 2.04
107a -7.8299 120a -0.1625 1.5
109a -7.3850 122a 0.0663 1.24
109a -7.3850 123a 0.1845 1.4
110a -7.2530 121a -0.0743 1.68
110a -7.2530 124a 0.3894 3.42
110a -7.2530 125a 0.4638 20.73
110a -7.2530 127a 0.6308 1.41
110a -7.2530 129a 0.7461 1.87
110a -7.2530 130a 0.7545 1.43

98 singlet∆E (eV): 7.03Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 120a -0.1625 6.87
107a -7.8299 121a -0.0743 1.7
108a -7.5253 122a 0.0663 1.75
108a -7.5253 123a 0.1845 10.23
109a -7.3850 121a -0.0743 2.05
109a -7.3850 123a 0.1845 7.61
109a -7.3850 124a 0.3894 2.95
109a -7.3850 125a 0.4638 6.82
109a -7.3850 126a 0.5424 2.64
109a -7.3850 127a 0.6308 1.38

99 singlet∆E (eV): 7.05Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 116a -1.6902 1.68
102a -9.4546 116a -1.6902 2.21
104a -9.3199 115a -1.7663 4.88
104a -9.3199 116a -1.6902 1.18
104a -9.3199 117a -1.1265 1.97
107a -7.8299 119a -0.4541 5.49
107a -7.8299 120a -0.1625 35.07
107a -7.8299 121a -0.0743 13.97
107a -7.8299 122a 0.0663 3.33
107a -7.8299 125a 0.4638 1.71

100 singlet∆E (eV): 7.05Osc. strength : 6.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 115a -1.7663 2.57
101a -9.6443 116a -1.6902 4.21
102a -9.4546 116a -1.6902 11.54
103a -9.3869 115a -1.7663 2.09
103a -9.3869 116a -1.6902 3.05
104a -9.3199 115a -1.7663 27.7
104a -9.3199 116a -1.6902 6.34
104a -9.3199 117a -1.1265 11.58
104a -9.3199 118a -1.0212 8.87
105a -8.8125 118a -1.0212 1.05

101 singlet∆E (eV): 7.09Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 116a -1.6902 1.99
104a -9.3199 115a -1.7663 7.88
104a -9.3199 117a -1.1265 6.23
104a -9.3199 118a -1.0212 7.2
107a -7.8299 120a -0.1625 4.36
108a -7.5253 122a 0.0663 1.12
108a -7.5253 124a 0.3894 2.44
108a -7.5253 125a 0.4638 3.13
108a -7.5253 128a 0.7200 2.6
109a -7.3850 122a 0.0663 2.48

102 singlet∆E (eV): 7.10Osc. strength : 6.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 115a -1.7663 1.51
101a -9.6443 116a -1.6902 1.89
104a -9.3199 115a -1.7663 15.11
104a -9.3199 117a -1.1265 15.34
104a -9.3199 118a -1.0212 15.35
107a -7.8299 121a -0.0743 1.04
108a -7.5253 122a 0.0663 1.51
108a -7.5253 123a 0.1845 4.63
109a -7.3850 122a 0.0663 1.06
109a -7.3850 123a 0.1845 5.02

103 singlet∆E (eV): 7.11Osc. strength : 5.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.2128 120a -0.1625 2.32
111a -7.2128 123a 0.1845 12.22
111a -7.2128 124a 0.3894 17.93
111a -7.2128 125a 0.4638 22.24
111a -7.2128 127a 0.6308 23.33
111a -7.2128 128a 0.7200 5.62
111a -7.2128 131a 0.8628 1.82
111a -7.2128 133a 1.0912 1.85
111a -7.2128 141a 1.7463 1.17

104 singlet∆E (eV): 7.12Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -9.3199 115a -1.7663 7.04
104a -9.3199 116a -1.6902 1.09
104a -9.3199 117a -1.1265 6.29
104a -9.3199 118a -1.0212 2.95
107a -7.8299 120a -0.1625 2.37
107a -7.8299 122a 0.0663 2.36
108a -7.5253 122a 0.0663 1.05
108a -7.5253 123a 0.1845 5.73
108a -7.5253 124a 0.3894 1.82
108a -7.5253 125a 0.4638 8.57

105 singlet∆E (eV): 7.14Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 116a -1.6902 4.14
104a -9.3199 115a -1.7663 1.88
107a -7.8299 123a 0.1845 2.41
108a -7.5253 122a 0.0663 1.91
108a -7.5253 123a 0.1845 5.72
109a -7.3850 122a 0.0663 4.52
109a -7.3850 131a 0.8628 1.02
112a -7.1336 125a 0.4638 3.76
112a -7.1336 126a 0.5424 49.46
112a -7.1336 129a 0.7461 3.32

106 singlet∆E (eV): 7.14Osc. strength : 8.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 113a -2.4659 1.39
100a -9.7531 116a -1.6902 1.43
101a -9.6443 116a -1.6902 39.26
101a -9.6443 117a -1.1265 6.4
102a -9.4546 116a -1.6902 1.19
104a -9.3199 115a -1.7663 15.98
104a -9.3199 116a -1.6902 5.87
104a -9.3199 118a -1.0212 7.18
105a -8.8125 117a -1.1265 1.14
112a -7.1336 125a 0.4638 1.26

107 singlet∆E (eV): 7.16Osc. strength : 6.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 120a -0.1625 1.73
107a -7.8299 122a 0.0663 11.63
108a -7.5253 122a 0.0663 1.33
108a -7.5253 124a 0.3894 20.5
108a -7.5253 128a 0.7200 1.2
108a -7.5253 132a 0.9304 2.85
109a -7.3850 123a 0.1845 1.79
109a -7.3850 124a 0.3894 16.57
110a -7.2530 124a 0.3894 15.34
110a -7.2530 127a 0.6308 2.05

108 singlet∆E (eV): 7.18Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 122a 0.0663 3.53
108a -7.5253 124a 0.3894 3.6
109a -7.3850 124a 0.3894 4.92
110a -7.2530 120a -0.1625 1.37
110a -7.2530 123a 0.1845 4.59
110a -7.2530 124a 0.3894 41.14
110a -7.2530 125a 0.4638 1.27
110a -7.2530 127a 0.6308 16.58
110a -7.2530 128a 0.7200 2.74
110a -7.2530 131a 0.8628 1.64

109 singlet∆E (eV): 7.21Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 113a -2.4659 1.6
107a -7.8299 119a -0.4541 2.79
107a -7.8299 120a -0.1625 2.45
107a -7.8299 121a -0.0743 1.1
107a -7.8299 122a 0.0663 36.85
107a -7.8299 124a 0.3894 1.18
108a -7.5253 124a 0.3894 2.01
109a -7.3850 124a 0.3894 5.47
109a -7.3850 125a 0.4638 13.75
111a -7.2128 126a 0.5424 3.62

110 singlet∆E (eV): 7.22Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 115a -1.7663 1.22
101a -9.6443 115a -1.7663 18.47
101a -9.6443 117a -1.1265 18.13
102a -9.4546 115a -1.7663 1.27
102a -9.4546 117a -1.1265 3.78
103a -9.3869 117a -1.1265 2.88
104a -9.3199 115a -1.7663 1.99
104a -9.3199 118a -1.0212 1.47
105a -8.8125 117a -1.1265 2.13
107a -7.8299 122a 0.0663 2.38

111 singlet∆E (eV): 7.22Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 115a -1.7663 1.22
101a -9.6443 115a -1.7663 14.52
101a -9.6443 117a -1.1265 13.13
102a -9.4546 115a -1.7663 1.02
102a -9.4546 117a -1.1265 2.87
103a -9.3869 117a -1.1265 2.33
104a -9.3199 115a -1.7663 1.69
104a -9.3199 118a -1.0212 1.32
105a -8.8125 117a -1.1265 1.41
107a -7.8299 122a 0.0663 8.57

112 singlet∆E (eV): 7.23Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6813 119a -0.4541 1.34
107a -7.8299 121a -0.0743 1.96
107a -7.8299 122a 0.0663 4.24
107a -7.8299 123a 0.1845 1.62
108a -7.5253 124a 0.3894 7.19
108a -7.5253 125a 0.4638 4.36
108a -7.5253 126a 0.5424 2.64
109a -7.3850 124a 0.3894 1.97
109a -7.3850 125a 0.4638 5.5
109a -7.3850 127a 0.6308 3.47

113 singlet∆E (eV): 7.24Osc. strength : 6.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 113a -2.4659 2.8
99a -10.4936 113a -2.4659 75
109a -7.3850 124a 0.3894 1.85

114 singlet∆E (eV): 7.25Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 113a -2.4659 4.93
107a -7.8299 121a -0.0743 3.25
107a -7.8299 123a 0.1845 10.02
107a -7.8299 126a 0.5424 1.22
108a -7.5253 124a 0.3894 10.51
109a -7.3850 124a 0.3894 18.11
109a -7.3850 127a 0.6308 1.73
110a -7.2530 122a 0.0663 1.77
110a -7.2530 124a 0.3894 2.45
110a -7.2530 125a 0.4638 1.39

115 singlet∆E (eV): 7.26Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 125a 0.4638 4.16
108a -7.5253 128a 0.7200 1.23
109a -7.3850 123a 0.1845 1.24
109a -7.3850 124a 0.3894 6.19
109a -7.3850 127a 0.6308 2.83
109a -7.3850 131a 0.8628 1.58
110a -7.2530 122a 0.0663 2.49
110a -7.2530 123a 0.1845 1
110a -7.2530 124a 0.3894 5.49
110a -7.2530 125a 0.4638 5.09

116 singlet∆E (eV): 7.27Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 121a -0.0743 2.29
107a -7.8299 123a 0.1845 11.73
107a -7.8299 126a 0.5424 2.03
108a -7.5253 123a 0.1845 1.97
108a -7.5253 124a 0.3894 4.55
108a -7.5253 125a 0.4638 2.71
108a -7.5253 126a 0.5424 1.21
108a -7.5253 130a 0.7545 1.04
109a -7.3850 126a 0.5424 2.15
110a -7.2530 122a 0.0663 3.21

117 singlet∆E (eV): 7.29Osc. strength : 8.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 120a -0.1625 2.16
107a -7.8299 121a -0.0743 1.55
107a -7.8299 123a 0.1845 14.79
107a -7.8299 126a 0.5424 3.37
108a -7.5253 123a 0.1845 1.63
108a -7.5253 124a 0.3894 8.5
108a -7.5253 125a 0.4638 1.47
108a -7.5253 126a 0.5424 1.7
109a -7.3850 124a 0.3894 10.51
109a -7.3850 125a 0.4638 4.86

118 singlet∆E (eV): 7.29Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 121a -0.0743 2.69
107a -7.8299 122a 0.0663 1.37
107a -7.8299 123a 0.1845 11.64
107a -7.8299 126a 0.5424 2.65
108a -7.5253 124a 0.3894 2.16
109a -7.3850 122a 0.0663 1.39
109a -7.3850 124a 0.3894 6.35
109a -7.3850 125a 0.4638 10.47
109a -7.3850 126a 0.5424 4.67
109a -7.3850 127a 0.6308 1.57

119 singlet∆E (eV): 7.29Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.8299 123a 0.1845 1.53
108a -7.5253 126a 0.5424 1.59
110a -7.2530 125a 0.4638 1.55
110a -7.2530 127a 0.6308 1.82
111a -7.2128 122a 0.0663 2.02
111a -7.2128 124a 0.3894 2.67
111a -7.2128 125a 0.4638 37.68
111a -7.2128 127a 0.6308 18.95
111a -7.2128 128a 0.7200 1.3
111a -7.2128 130a 0.7545 14.17

120 singlet∆E (eV): 7.29Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 115a -1.7663 9.85
101a -9.6443 115a -1.7663 26.12
101a -9.6443 117a -1.1265 11.07
101a -9.6443 118a -1.0212 1.25
102a -9.4546 115a -1.7663 2.85
102a -9.4546 117a -1.1265 2.6
103a -9.3869 115a -1.7663 1.31
103a -9.3869 117a -1.1265 2.19
104a -9.3199 116a -1.6902 17.6
104a -9.3199 117a -1.1265 1.26

121 singlet∆E (eV): 7.32Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 115a -1.7663 48.02
101a -9.6443 115a -1.7663 5.23
101a -9.6443 116a -1.6902 2.75
102a -9.4546 115a -1.7663 1.85
103a -9.3869 115a -1.7663 1.7
104a -9.3199 116a -1.6902 6.74
104a -9.3199 118a -1.0212 3.09
110a -7.2530 123a 0.1845 1.46
110a -7.2530 126a 0.5424 4.36
110a -7.2530 127a 0.6308 1.32

122 singlet∆E (eV): 7.32Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 115a -1.7663 15.38
101a -9.6443 115a -1.7663 1.53
104a -9.3199 116a -1.6902 2.64
104a -9.3199 118a -1.0212 1.28
107a -7.8299 123a 0.1845 1.01
108a -7.5253 125a 0.4638 1.11
110a -7.2530 123a 0.1845 4.31
110a -7.2530 126a 0.5424 13.06
110a -7.2530 127a 0.6308 3.95
110a -7.2530 128a 0.7200 1.72

123 singlet∆E (eV): 7.33Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 115a -1.7663 6.67
100a -9.7531 116a -1.6902 1.22
101a -9.6443 115a -1.7663 15.37
101a -9.6443 116a -1.6902 22.08
101a -9.6443 117a -1.1265 3.42
101a -9.6443 118a -1.0212 8.49
102a -9.4546 117a -1.1265 2.47
102a -9.4546 118a -1.0212 1.48
103a -9.3869 116a -1.6902 1.53
103a -9.3869 117a -1.1265 3.6

124 singlet∆E (eV): 7.34Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 125a 0.4638 1.25
108a -7.5253 126a 0.5424 2.41
109a -7.3850 127a 0.6308 1.86
110a -7.2530 126a 0.5424 1.07
110a -7.2530 127a 0.6308 1.03
110a -7.2530 131a 0.8628 2.77
111a -7.2128 122a 0.0663 2.42
111a -7.2128 124a 0.3894 3
111a -7.2128 125a 0.4638 14.69
111a -7.2128 127a 0.6308 4.63

125 singlet∆E (eV): 7.35Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6813 119a -0.4541 1.41
108a -7.5253 120a -0.1625 1.55
108a -7.5253 123a 0.1845 4.99
108a -7.5253 125a 0.4638 15.45
108a -7.5253 126a 0.5424 22.95
109a -7.3850 126a 0.5424 13.39
109a -7.3850 129a 0.7461 1.93
110a -7.2530 126a 0.5424 1.34
110a -7.2530 131a 0.8628 3.21
111a -7.2128 128a 0.7200 2.06

126 singlet∆E (eV): 7.36Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 116a -1.6902 36.92
100a -9.7531 117a -1.1265 1.8
101a -9.6443 117a -1.1265 2.68
103a -9.3869 116a -1.6902 1.56
103a -9.3869 117a -1.1265 4.31
107a -7.8299 124a 0.3894 1.33
108a -7.5253 126a 0.5424 1.47
108a -7.5253 127a 0.6308 1.86
109a -7.3850 126a 0.5424 1.38
109a -7.3850 127a 0.6308 1.89

127 singlet∆E (eV): 7.37Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 116a -1.6902 27.07
100a -9.7531 117a -1.1265 1.1
101a -9.6443 117a -1.1265 2.17
103a -9.3869 116a -1.6902 1.16
103a -9.3869 117a -1.1265 4.36
108a -7.5253 123a 0.1845 1.16
108a -7.5253 125a 0.4638 2.68
109a -7.3850 123a 0.1845 1.03
109a -7.3850 126a 0.5424 5.19
109a -7.3850 127a 0.6308 6.19

128 singlet∆E (eV): 7.37Osc. strength : 1.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 124a 0.3894 1.15
108a -7.5253 126a 0.5424 1.94
109a -7.3850 127a 0.6308 2.65
110a -7.2530 124a 0.3894 3.01
110a -7.2530 126a 0.5424 29.09
110a -7.2530 127a 0.6308 2.77
110a -7.2530 128a 0.7200 4.28
110a -7.2530 129a 0.7461 5.41
110a -7.2530 131a 0.8628 26.68
110a -7.2530 132a 0.9304 1.12

129 singlet∆E (eV): 7.39Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 120a -0.1625 1.39
106a -8.6813 119a -0.4541 76.85
106a -8.6813 120a -0.1625 3.07
107a -7.8299 122a 0.0663 1.05
108a -7.5253 124a 0.3894 1.43
109a -7.3850 126a 0.5424 1.01

130 singlet∆E (eV): 7.42Osc. strength : 3.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6813 119a -0.4541 1.05
108a -7.5253 125a 0.4638 7.44
108a -7.5253 126a 0.5424 6.71
108a -7.5253 131a 0.8628 1.05
109a -7.3850 122a 0.0663 1.56
109a -7.3850 125a 0.4638 1.67
109a -7.3850 126a 0.5424 9.68
109a -7.3850 127a 0.6308 22.43
109a -7.3850 128a 0.7200 2.5
109a -7.3850 129a 0.7461 1.4

131 singlet∆E (eV): 7.45Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6754 113a -2.4659 4.35
100a -9.7531 116a -1.6902 2.39
101a -9.6443 117a -1.1265 4.06
101a -9.6443 118a -1.0212 1.59
102a -9.4546 117a -1.1265 3.87
103a -9.3869 117a -1.1265 13.32
107a -7.8299 124a 0.3894 3.55
107a -7.8299 125a 0.4638 1.5
107a -7.8299 128a 0.7200 2.58
107a -7.8299 132a 0.9304 1.77

132 singlet∆E (eV): 7.45Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6754 113a -2.4659 5.23
100a -9.7531 115a -1.7663 1.33
100a -9.7531 116a -1.6902 12.13
101a -9.6443 117a -1.1265 5.26
101a -9.6443 118a -1.0212 3.57
102a -9.4546 117a -1.1265 5.66
102a -9.4546 118a -1.0212 1.23
103a -9.3869 117a -1.1265 21.27
103a -9.3869 118a -1.0212 1.16
108a -7.5253 124a 0.3894 3.38

133 singlet∆E (eV): 7.47Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 113a -2.4659 1.67
98a -10.6754 113a -2.4659 37.66
98a -10.6754 114a -2.1031 1.02
99a -10.4936 114a -2.1031 1.93
100a -9.7531 116a -1.6902 1.19
101a -9.6443 118a -1.0212 1.29
102a -9.4546 118a -1.0212 3.16
103a -9.3869 117a -1.1265 1.26
103a -9.3869 118a -1.0212 1.74
105a -8.8125 119a -0.4541 4.77

134 singlet∆E (eV): 7.48Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6754 113a -2.4659 23.95
99a -10.4936 114a -2.1031 2.61
101a -9.6443 116a -1.6902 3.21
101a -9.6443 117a -1.1265 6.21
101a -9.6443 118a -1.0212 5.38
102a -9.4546 118a -1.0212 11.98
103a -9.3869 117a -1.1265 5.38
103a -9.3869 118a -1.0212 9.26
105a -8.8125 119a -0.4541 8.07
107a -7.8299 125a 0.4638 1.19

135 singlet∆E (eV): 7.49Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6754 113a -2.4659 9.44
101a -9.6443 116a -1.6902 1.25
101a -9.6443 118a -1.0212 4.58
102a -9.4546 118a -1.0212 13.92
103a -9.3869 118a -1.0212 11.51
107a -7.8299 124a 0.3894 3.27
107a -7.8299 128a 0.7200 1.24
108a -7.5253 125a 0.4638 7.74
108a -7.5253 128a 0.7200 3.15
108a -7.5253 130a 0.7545 1.36

136 singlet∆E (eV): 7.50Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 116a -1.6902 1.07
101a -9.6443 117a -1.1265 2.82
101a -9.6443 118a -1.0212 1.89
102a -9.4546 118a -1.0212 3.49
103a -9.3869 117a -1.1265 2.93
103a -9.3869 118a -1.0212 1.96
105a -8.8125 119a -0.4541 24.27
105a -8.8125 120a -0.1625 1.33
106a -8.6813 120a -0.1625 2.11
107a -7.8299 124a 0.3894 2.12

137 singlet∆E (eV): 7.51Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 117a -1.1265 1.03
107a -7.8299 125a 0.4638 1.69
108a -7.5253 125a 0.4638 1.06
108a -7.5253 127a 0.6308 8.62
109a -7.3850 129a 0.7461 1.39
110a -7.2530 128a 0.7200 2.11
110a -7.2530 130a 0.7545 3.12
110a -7.2530 131a 0.8628 1.38
111a -7.2128 124a 0.3894 1.3
111a -7.2128 126a 0.5424 7.6

138 singlet∆E (eV): 7.51Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 119a -0.4541 8.75
107a -7.8299 125a 0.4638 3.69
107a -7.8299 128a 0.7200 2.23
108a -7.5253 124a 0.3894 3.02
108a -7.5253 126a 0.5424 1.31
108a -7.5253 127a 0.6308 6.25
109a -7.3850 128a 0.7200 1.52
109a -7.3850 130a 0.7545 1.13
110a -7.2530 125a 0.4638 1.77
110a -7.2530 126a 0.5424 3.79

139 singlet∆E (eV): 7.52Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 117a -1.1265 1.63
105a -8.8125 119a -0.4541 31.7
105a -8.8125 120a -0.1625 1.84
106a -8.6813 120a -0.1625 1.37
107a -7.8299 124a 0.3894 1.54
107a -7.8299 128a 0.7200 1.61
108a -7.5253 127a 0.6308 10.51
109a -7.3850 126a 0.5424 1.75
109a -7.3850 129a 0.7461 1.03
109a -7.3850 131a 0.8628 15.9

140 singlet∆E (eV): 7.53Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 114a -2.1031 1.24
100a -9.7531 117a -1.1265 1.01
101a -9.6443 117a -1.1265 2.72
101a -9.6443 118a -1.0212 1.32
102a -9.4546 117a -1.1265 32.08
103a -9.3869 117a -1.1265 7.85
107a -7.8299 124a 0.3894 8.17
107a -7.8299 128a 0.7200 1.1
107a -7.8299 132a 0.9304 1.36
108a -7.5253 127a 0.6308 1.13

141 singlet∆E (eV): 7.53Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 117a -1.1265 1.1
102a -9.4546 117a -1.1265 28.62
103a -9.3869 117a -1.1265 8.36
107a -7.8299 124a 0.3894 2.38
108a -7.5253 126a 0.5424 3.98
108a -7.5253 127a 0.6308 3.72
110a -7.2530 125a 0.4638 2.26
110a -7.2530 126a 0.5424 3.21
110a -7.2530 127a 0.6308 1.82
110a -7.2530 128a 0.7200 11.62

142 singlet∆E (eV): 7.54Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 114a -2.1031 1.42
102a -9.4546 117a -1.1265 4.14
103a -9.3869 117a -1.1265 2.4
107a -7.8299 123a 0.1845 1.02
107a -7.8299 124a 0.3894 23.88
107a -7.8299 125a 0.4638 1.67
107a -7.8299 132a 0.9304 1.67
108a -7.5253 125a 0.4638 2.62
108a -7.5253 126a 0.5424 6.37
108a -7.5253 127a 0.6308 5.33

143 singlet∆E (eV): 7.55Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9154 113a -2.4659 8.18
97a -10.8323 113a -2.4659 2.3
97a -10.8323 114a -2.1031 1.17
98a -10.6754 113a -2.4659 4.55
99a -10.4936 114a -2.1031 65.21
102a -9.4546 117a -1.1265 1.31
108a -7.5253 126a 0.5424 1.02
109a -7.3850 128a 0.7200 1.19

144 singlet∆E (eV): 7.55Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 114a -2.1031 2.28
107a -7.8299 119a -0.4541 1.1
107a -7.8299 122a 0.0663 1.57
107a -7.8299 124a 0.3894 17.86
107a -7.8299 125a 0.4638 28.09
107a -7.8299 126a 0.5424 1.14
107a -7.8299 128a 0.7200 3.88
107a -7.8299 130a 0.7545 3.9
108a -7.5253 126a 0.5424 8.26
109a -7.3850 126a 0.5424 5.3

145 singlet∆E (eV): 7.56Osc. strength : 8.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -7.2530 128a 0.7200 1.31
111a -7.2128 126a 0.5424 5.72
111a -7.2128 127a 0.6308 2.32
111a -7.2128 128a 0.7200 44.29
111a -7.2128 129a 0.7461 25.3
111a -7.2128 131a 0.8628 1.61
111a -7.2128 132a 0.9304 9.52
111a -7.2128 138a 1.5168 1.36

146 singlet∆E (eV): 7.58Osc. strength : 7.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 118a -1.0212 2.06
107a -7.8299 124a 0.3894 1.49
108a -7.5253 124a 0.3894 2.94
108a -7.5253 126a 0.5424 2.08
108a -7.5253 127a 0.6308 7.31
108a -7.5253 128a 0.7200 1.27
108a -7.5253 130a 0.7545 1.78
109a -7.3850 124a 0.3894 1.15
109a -7.3850 126a 0.5424 2.95
109a -7.3850 128a 0.7200 17.83

147 singlet∆E (eV): 7.58Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.6443 118a -1.0212 10.24
102a -9.4546 118a -1.0212 1.85
103a -9.3869 118a -1.0212 2.29
108a -7.5253 126a 0.5424 1.85
108a -7.5253 127a 0.6308 7.64
108a -7.5253 130a 0.7545 3.87
109a -7.3850 125a 0.4638 1.99
109a -7.3850 127a 0.6308 1.07
109a -7.3850 128a 0.7200 6.78
109a -7.3850 130a 0.7545 1.48

148 singlet∆E (eV): 7.59Osc. strength : 4.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 113a -2.4659 2.92
98a -10.6754 114a -2.1031 1.14
101a -9.6443 116a -1.6902 2.68
101a -9.6443 117a -1.1265 1.46
101a -9.6443 118a -1.0212 43.26
102a -9.4546 118a -1.0212 9.7
103a -9.3869 118a -1.0212 10.29
107a -7.8299 125a 0.4638 1.01
107a -7.8299 126a 0.5424 1.84
108a -7.5253 127a 0.6308 3.75

149 singlet∆E (eV): 7.60Osc. strength : 9.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.5253 127a 0.6308 2.8
108a -7.5253 128a 0.7200 1.58
108a -7.5253 132a 0.9304 1.64
109a -7.3850 125a 0.4638 3.18
109a -7.3850 128a 0.7200 7.9
109a -7.3850 130a 0.7545 16.02
109a -7.3850 132a 0.9304 1.25
111a -7.2128 126a 0.5424 2.3
111a -7.2128 127a 0.6308 2.42
111a -7.2128 129a 0.7461 2.6

150 singlet∆E (eV): 7.61Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 113a -2.4659 1.62
108a -7.5253 127a 0.6308 1.84
110a -7.2530 126a 0.5424 1.92
110a -7.2530 128a 0.7200 13.12
110a -7.2530 129a 0.7461 5.53
110a -7.2530 130a 0.7545 24.98
110a -7.2530 132a 0.9304 23.4
110a -7.2530 136a 1.4009 5.93
110a -7.2530 137a 1.4897 2.79
110a -7.2530 139a 1.5814 5.56

151 singlet∆E (eV): 7.61Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 113a -2.4659 39.88
98a -10.6754 114a -2.1031 4.92
99a -10.4936 113a -2.4659 1.31
99a -10.4936 114a -2.1031 1.99
101a -9.6443 118a -1.0212 1.3
107a -7.8299 124a 0.3894 1.05
109a -7.3850 130a 0.7545 10.67
109a -7.3850 132a 0.9304 1.38
110a -7.2530 132a 0.9304 1.16
111a -7.2128 132a 0.9304 3

152 singlet∆E (eV): 7.63Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 113a -2.4659 30.13
98a -10.6754 114a -2.1031 3.2
99a -10.4936 114a -2.1031 1.04
107a -7.8299 125a 0.4638 2.06
108a -7.5253 130a 0.7545 1.46
108a -7.5253 131a 0.8628 1.89
108a -7.5253 132a 0.9304 1.16
109a -7.3850 130a 0.7545 17.25
109a -7.3850 131a 0.8628 1.66
109a -7.3850 132a 0.9304 2.89

153 singlet∆E (eV): 7.65Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 118a -1.0212 2.02
101a -9.6443 118a -1.0212 1.11
102a -9.4546 118a -1.0212 10.98
103a -9.3869 118a -1.0212 5.13
107a -7.8299 120a -0.1625 2.1
107a -7.8299 123a 0.1845 4.2
107a -7.8299 124a 0.3894 3.18
107a -7.8299 125a 0.4638 6.77
107a -7.8299 126a 0.5424 23.97
107a -7.8299 127a 0.6308 1.07

154 singlet∆E (eV): 7.66Osc. strength : 9.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 118a -1.0212 4.06
103a -9.3869 118a -1.0212 3.16
107a -7.8299 126a 0.5424 4.62
110a -7.2530 127a 0.6308 8.39
110a -7.2530 129a 0.7461 17.72
110a -7.2530 130a 0.7545 14.55
110a -7.2530 131a 0.8628 1.35
110a -7.2530 132a 0.9304 22.35
110a -7.2530 134a 1.2130 1.21
110a -7.2530 135a 1.3264 1.36

155 singlet∆E (eV): 7.66Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 118a -1.0212 1.36
103a -9.3869 118a -1.0212 1.01
108a -7.5253 130a 0.7545 1.48
109a -7.3850 128a 0.7200 1.06
109a -7.3850 129a 0.7461 1.99
110a -7.2530 132a 0.9304 1.61
111a -7.2128 124a 0.3894 1.15
111a -7.2128 129a 0.7461 20.92
111a -7.2128 130a 0.7545 4.6
111a -7.2128 131a 0.8628 4.66

156 singlet∆E (eV): 7.67Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -9.4546 118a -1.0212 6.08
103a -9.3869 118a -1.0212 4.9
108a -7.5253 127a 0.6308 3.32
108a -7.5253 128a 0.7200 7.52
108a -7.5253 129a 0.7461 2.28
108a -7.5253 130a 0.7545 13.07
108a -7.5253 131a 0.8628 2.06
108a -7.5253 132a 0.9304 2.38
108a -7.5253 133a 1.0912 1.41
109a -7.3850 128a 0.7200 5.37

157 singlet∆E (eV): 7.67Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9154 113a -2.4659 1.8
100a -9.7531 118a -1.0212 2.14
102a -9.4546 118a -1.0212 21.31
103a -9.3869 118a -1.0212 24.87
107a -7.8299 123a 0.1845 2
107a -7.8299 124a 0.3894 2.34
107a -7.8299 125a 0.4638 3.66
107a -7.8299 126a 0.5424 11.55
108a -7.5253 130a 0.7545 6.03
108a -7.5253 131a 0.8628 1.95

158 singlet∆E (eV): 7.67Osc. strength : 8.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9154 113a -2.4659 7.88
108a -7.5253 124a 0.3894 1.47
108a -7.5253 127a 0.6308 4.68
108a -7.5253 130a 0.7545 14.3
108a -7.5253 131a 0.8628 2.37
108a -7.5253 132a 0.9304 3.42
108a -7.5253 133a 1.0912 1.32
109a -7.3850 127a 0.6308 2.87
109a -7.3850 128a 0.7200 2.36
109a -7.3850 129a 0.7461 15.09

159 singlet∆E (eV): 7.69Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 8.46
96a -10.9154 113a -2.4659 49.46
97a -10.8323 113a -2.4659 1.25
98a -10.6754 114a -2.1031 2.26
99a -10.4936 114a -2.1031 6.71
100a -9.7531 117a -1.1265 3.97
103a -9.3869 117a -1.1265 1.04
107a -7.8299 126a 0.5424 2.16
108a -7.5253 130a 0.7545 2.57
109a -7.3850 128a 0.7200 1.07

160 singlet∆E (eV): 7.70Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6754 115a -1.7663 2.35
99a -10.4936 115a -1.7663 1.08
100a -9.7531 117a -1.1265 2.09
103a -9.3869 118a -1.0212 1.52
107a -7.8299 124a 0.3894 1.59
107a -7.8299 125a 0.4638 1.6
107a -7.8299 126a 0.5424 1.93
108a -7.5253 128a 0.7200 3.22
108a -7.5253 130a 0.7545 1.5
108a -7.5253 132a 0.9304 6.71

161 singlet∆E (eV): 7.74Osc. strength : 5.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 1.33
97a -10.8323 113a -2.4659 1.21
98a -10.6754 114a -2.1031 16.87
98a -10.6754 115a -1.7663 1.26
99a -10.4936 115a -1.7663 2.09
100a -9.7531 117a -1.1265 1.98
108a -7.5253 128a 0.7200 4.39
108a -7.5253 129a 0.7461 2.44
108a -7.5253 131a 0.8628 10.15
108a -7.5253 132a 0.9304 2.94

162 singlet∆E (eV): 7.74Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 1.21
97a -10.8323 113a -2.4659 1.36
98a -10.6754 114a -2.1031 7.65
99a -10.4936 115a -1.7663 2.61
99a -10.4936 116a -1.6902 2.58
108a -7.5253 128a 0.7200 6.63
108a -7.5253 129a 0.7461 4.2
108a -7.5253 130a 0.7545 1.21
108a -7.5253 131a 0.8628 14.36
108a -7.5253 132a 0.9304 1.2

163 singlet∆E (eV): 7.76Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 2.49
96a -10.9154 113a -2.4659 4.1
98a -10.6754 114a -2.1031 4.12
100a -9.7531 117a -1.1265 62.1
100a -9.7531 118a -1.0212 1.51
103a -9.3869 117a -1.1265 5.31
103a -9.3869 118a -1.0212 1.45
109a -7.3850 132a 0.9304 1.77

164 singlet∆E (eV): 7.76Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6754 114a -2.1031 14.71
100a -9.7531 117a -1.1265 4.88
106a -8.6813 120a -0.1625 6.05
108a -7.5253 128a 0.7200 1.48
109a -7.3850 130a 0.7545 4.65
109a -7.3850 131a 0.8628 3
109a -7.3850 132a 0.9304 2.36
109a -7.3850 133a 1.0912 4.19
110a -7.2530 133a 1.0912 7.23
110a -7.2530 134a 1.2130 1.85

165 singlet∆E (eV): 7.78Osc. strength : 8.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -10.6754 114a -2.1031 1.79
105a -8.8125 119a -0.4541 2.16
105a -8.8125 120a -0.1625 1.71
106a -8.6813 119a -0.4541 2.64
106a -8.6813 120a -0.1625 54.53
106a -8.6813 122a 0.0663 4.07
107a -7.8299 126a 0.5424 1.7
107a -7.8299 127a 0.6308 1.78
109a -7.3850 132a 0.9304 2.06
110a -7.2530 133a 1.0912 2.86

166 singlet∆E (eV): 7.78Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 113a -2.4659 1.36
98a -10.6754 114a -2.1031 14.09
99a -10.4936 116a -1.6902 1.11
100a -9.7531 117a -1.1265 1.76
108a -7.5253 132a 0.9304 1.21
109a -7.3850 131a 0.8628 1.45
109a -7.3850 133a 1.0912 1.65
110a -7.2530 125a 0.4638 1.71
110a -7.2530 130a 0.7545 1.87
110a -7.2530 133a 1.0912 27.7

167 singlet∆E (eV): 7.79Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 115a -1.7663 1.05
99a -10.4936 116a -1.6902 1.07
100a -9.7531 118a -1.0212 2.15
106a -8.6813 121a -0.0743 2.51
107a -7.8299 125a 0.4638 4.34
107a -7.8299 126a 0.5424 6.06
107a -7.8299 127a 0.6308 2.21
107a -7.8299 128a 0.7200 3.79
107a -7.8299 129a 0.7461 1.66
107a -7.8299 130a 0.7545 3.17

168 singlet∆E (eV): 7.80Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 1.2
108a -7.5253 126a 0.5424 1.12
108a -7.5253 128a 0.7200 8.57
108a -7.5253 129a 0.7461 25.3
108a -7.5253 131a 0.8628 8.01
108a -7.5253 132a 0.9304 11.9
108a -7.5253 133a 1.0912 7.98
109a -7.3850 132a 0.9304 2.97
109a -7.3850 133a 1.0912 6.26
112a -7.1336 134a 1.2130 1.1

169 singlet∆E (eV): 7.81Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 116a -1.6902 1.05
100a -9.7531 118a -1.0212 3.74
103a -9.3869 118a -1.0212 1.06
105a -8.8125 120a -0.1625 1.05
106a -8.6813 120a -0.1625 1.88
106a -8.6813 121a -0.0743 7.26
107a -7.8299 125a 0.4638 3.31
107a -7.8299 126a 0.5424 6.72
107a -7.8299 127a 0.6308 1.96
107a -7.8299 128a 0.7200 5.01

170 singlet∆E (eV): 7.83Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -8.6813 121a -0.0743 1.96
107a -7.8299 127a 0.6308 1.29
108a -7.5253 127a 0.6308 1.8
108a -7.5253 129a 0.7461 10.1
108a -7.5253 130a 0.7545 5.66
108a -7.5253 131a 0.8628 3.92
108a -7.5253 132a 0.9304 1.32
108a -7.5253 133a 1.0912 1.08
109a -7.3850 129a 0.7461 1
109a -7.3850 132a 0.9304 3.5

171 singlet∆E (eV): 7.83Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 116a -1.6902 1.22
100a -9.7531 118a -1.0212 2.93
107a -7.8299 127a 0.6308 6.69
108a -7.5253 129a 0.7461 13.52
108a -7.5253 130a 0.7545 1.41
108a -7.5253 132a 0.9304 1.56
108a -7.5253 133a 1.0912 1.46
108a -7.5253 134a 1.2130 1.14
109a -7.3850 129a 0.7461 1.21
109a -7.3850 133a 1.0912 1.13

172 singlet∆E (eV): 7.84Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 1.68
99a -10.4936 116a -1.6902 2.17
100a -9.7531 118a -1.0212 5.49
103a -9.3869 118a -1.0212 1.12
105a -8.8125 121a -0.0743 1.87
106a -8.6813 121a -0.0743 12.02
107a -7.8299 124a 0.3894 1.09
107a -7.8299 125a 0.4638 5.28
107a -7.8299 126a 0.5424 2.37
107a -7.8299 127a 0.6308 7.8

173 singlet∆E (eV): 7.84Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 118a -1.0212 8.99
103a -9.3869 118a -1.0212 1.57
105a -8.8125 121a -0.0743 2.76
106a -8.6813 120a -0.1625 3.97
106a -8.6813 121a -0.0743 22.22
106a -8.6813 122a 0.0663 1.22
107a -7.8299 126a 0.5424 1.44
107a -7.8299 127a 0.6308 5.05
107a -7.8299 128a 0.7200 1.95
107a -7.8299 130a 0.7545 1.71

174 singlet∆E (eV): 7.85Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.7531 118a -1.0212 5.48
106a -8.6813 121a -0.0743 2.17
107a -7.8299 124a 0.3894 1.71
107a -7.8299 125a 0.4638 5.05
107a -7.8299 126a 0.5424 2.21
107a -7.8299 127a 0.6308 14.46
107a -7.8299 128a 0.7200 4.34
110a -7.2530 126a 0.5424 1.03
110a -7.2530 129a 0.7461 1.36
110a -7.2530 130a 0.7545 1.91

175 singlet∆E (eV): 7.86Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 3.6
99a -10.4936 116a -1.6902 1.34
105a -8.8125 120a -0.1625 1.73
106a -8.6813 121a -0.0743 1.57
107a -7.8299 127a 0.6308 1.45
107a -7.8299 128a 0.7200 1.53
108a -7.5253 128a 0.7200 1.49
108a -7.5253 129a 0.7461 10.17
108a -7.5253 131a 0.8628 5.78
108a -7.5253 132a 0.9304 11.7

176 singlet∆E (eV): 7.86Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 8.35
105a -8.8125 120a -0.1625 1.49
106a -8.6813 120a -0.1625 1.54
106a -8.6813 121a -0.0743 3.24
108a -7.5253 127a 0.6308 3.09
108a -7.5253 128a 0.7200 9.13
108a -7.5253 129a 0.7461 2.99
108a -7.5253 130a 0.7545 4.92
108a -7.5253 131a 0.8628 10.3
108a -7.5253 132a 0.9304 7.95

177 singlet∆E (eV): 7.87Osc. strength : 4.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 34.09
96a -10.9154 113a -2.4659 7.44
96a -10.9154 114a -2.1031 1.71
98a -10.6754 114a -2.1031 3.06
98a -10.6754 115a -1.7663 5.88
99a -10.4936 116a -1.6902 9.01
105a -8.8125 120a -0.1625 1.61
106a -8.6813 121a -0.0743 5.59
108a -7.5253 132a 0.9304 1.19
109a -7.3850 132a 0.9304 2.26

178 singlet∆E (eV): 7.89Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 3.77
96a -10.9154 113a -2.4659 1.4
97a -10.8323 114a -2.1031 4.63
98a -10.6754 114a -2.1031 1.04
98a -10.6754 115a -1.7663 1.19
99a -10.4936 116a -1.6902 6.27
100a -9.7531 118a -1.0212 6.9
105a -8.8125 120a -0.1625 6.1
107a -7.8299 127a 0.6308 11.56
107a -7.8299 130a 0.7545 2.03

179 singlet∆E (eV): 7.90Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 114a -2.1031 3.72
105a -8.8125 119a -0.4541 2.28
105a -8.8125 120a -0.1625 18.5
106a -8.6813 120a -0.1625 1.02
106a -8.6813 121a -0.0743 1.77
106a -8.6813 122a 0.0663 3.58
107a -7.8299 130a 0.7545 1.9
108a -7.5253 131a 0.8628 1.73
108a -7.5253 133a 1.0912 4.76
109a -7.3850 133a 1.0912 4.96

180 singlet∆E (eV): 7.91Osc. strength : 3.82E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 3.35
97a -10.8323 114a -2.1031 3.73
100a -9.7531 118a -1.0212 4.18
105a -8.8125 119a -0.4541 1.95
105a -8.8125 120a -0.1625 11.35
106a -8.6813 120a -0.1625 1.6
106a -8.6813 121a -0.0743 2.75
106a -8.6813 122a 0.0663 1.24
108a -7.5253 131a 0.8628 1.03
110a -7.2530 132a 0.9304 9.1

181 singlet∆E (eV): 7.91Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 5.38
96a -10.9154 113a -2.4659 2.05
96a -10.9154 114a -2.1031 1.32
97a -10.8323 114a -2.1031 4.19
98a -10.6754 114a -2.1031 1.85
98a -10.6754 115a -1.7663 1.47
99a -10.4936 115a -1.7663 5.97
100a -9.7531 118a -1.0212 24.16
103a -9.3869 118a -1.0212 1.31
105a -8.8125 120a -0.1625 1.99

182 singlet∆E (eV): 7.92Osc. strength : 3.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -7.2128 131a 0.8628 5.31
111a -7.2128 133a 1.0912 5.53
111a -7.2128 134a 1.2130 12.42
111a -7.2128 135a 1.3264 3.82
111a -7.2128 136a 1.4009 3.99
111a -7.2128 138a 1.5168 40.95
111a -7.2128 139a 1.5814 1.97
111a -7.2128 140a 1.7232 1.72
111a -7.2128 143a 1.9620 4.21
112a -7.1336 138a 1.5168 4.2

183 singlet∆E (eV): 7.92Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 2.08
97a -10.8323 114a -2.1031 26.49
97a -10.8323 117a -1.1265 1.48
98a -10.6754 115a -1.7663 1.31
99a -10.4936 115a -1.7663 4.09
105a -8.8125 120a -0.1625 3.24
106a -8.6813 120a -0.1625 1.23
107a -7.8299 127a 0.6308 1.12
108a -7.5253 133a 1.0912 3.23
109a -7.3850 136a 1.4009 2.52

184 singlet∆E (eV): 7.93Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 113a -2.4659 2.61
97a -10.8323 114a -2.1031 20.61
98a -10.6754 114a -2.1031 1.45
98a -10.6754 115a -1.7663 3.08
99a -10.4936 115a -1.7663 6.82
100a -9.7531 118a -1.0212 8.58
105a -8.8125 120a -0.1625 2.74
106a -8.6813 121a -0.0743 1.91
107a -7.8299 127a 0.6308 5.96
108a -7.5253 131a 0.8628 1.64

185 singlet∆E (eV): 7.95Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 114a -2.1031 1.2
98a -10.6754 114a -2.1031 1.42
98a -10.6754 115a -1.7663 1.82
99a -10.4936 115a -1.7663 6.61
99a -10.4936 116a -1.6902 1.33
105a -8.8125 120a -0.1625 11.83
107a -7.8299 130a 0.7545 2.61
107a -7.8299 132a 0.9304 1.42
108a -7.5253 131a 0.8628 1.68
108a -7.5253 133a 1.0912 5

186 singlet∆E (eV): 7.96Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9154 114a -2.1031 1.1
99a -10.4936 115a -1.7663 2.17
104a -9.3199 120a -0.1625 1.63
104a -9.3199 121a -0.0743 4.09
104a -9.3199 123a 0.1845 2.58
105a -8.8125 120a -0.1625 1.51
105a -8.8125 121a -0.0743 7.44
105a -8.8125 122a 0.0663 1.8
106a -8.6813 121a -0.0743 4.36
106a -8.6813 122a 0.0663 1.11

187 singlet∆E (eV): 7.97Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 114a -2.1031 1.37
108a -7.5253 131a 0.8628 2.6
108a -7.5253 132a 0.9304 2.66
108a -7.5253 133a 1.0912 2.6
108a -7.5253 134a 1.2130 11.31
109a -7.3850 134a 1.2130 20.76
110a -7.2530 131a 0.8628 1.68
110a -7.2530 133a 1.0912 5.28
110a -7.2530 134a 1.2130 8.09
110a -7.2530 135a 1.3264 11.1

188 singlet∆E (eV): 7.98Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 114a -2.1031 6.8
99a -10.4936 115a -1.7663 4.55
99a -10.4936 116a -1.6902 3.9
104a -9.3199 120a -0.1625 1.2
104a -9.3199 121a -0.0743 2.83
104a -9.3199 123a 0.1845 1.67
105a -8.8125 120a -0.1625 1.83
105a -8.8125 121a -0.0743 3.91
106a -8.6813 121a -0.0743 5.31
106a -8.6813 122a 0.0663 1.32

189 singlet∆E (eV): 7.99Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -10.4936 115a -1.7663 1.76
105a -8.8125 120a -0.1625 4.16
105a -8.8125 121a -0.0743 14.15
106a -8.6813 121a -0.0743 2.11
107a -7.8299 130a 0.7545 9.98
107a -7.8299 131a 0.8628 2.91
107a -7.8299 132a 0.9304 2.53
107a -7.8299 133a 1.0912 1.06
109a -7.3850 134a 1.2130 1.01
109a -7.3850 135a 1.3264 2.84

190 singlet∆E (eV): 7.99Osc. strength : 9.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9154 114a -2.1031 1.18
97a -10.8323 114a -2.1031 4.32
99a -10.4936 115a -1.7663 8.46
99a -10.4936 116a -1.6902 3.2
104a -9.3199 121a -0.0743 1.78
104a -9.3199 123a 0.1845 1.13
105a -8.8125 121a -0.0743 6.94
106a -8.6813 121a -0.0743 2.66
106a -8.6813 122a 0.0663 2.03
106a -8.6813 123a 0.1845 1.13

191 singlet∆E (eV): 8.00Osc. strength : 4.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -9.3199 120a -0.1625 2.47
104a -9.3199 121a -0.0743 6.84
104a -9.3199 123a 0.1845 3.92
105a -8.8125 120a -0.1625 1.04
105a -8.8125 121a -0.0743 17.08
105a -8.8125 123a 0.1845 2.26
106a -8.6813 122a 0.0663 9.15
106a -8.6813 124a 0.3894 1.87
107a -7.8299 130a 0.7545 5.15
107a -7.8299 131a 0.8628 1.86

192 singlet∆E (eV): 8.01Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -11.7538 113a -2.4659 1.16
95a -11.1602 113a -2.4659 2.02
95a -11.1602 114a -2.1031 6.48
96a -10.9154 114a -2.1031 44.12
97a -10.8323 114a -2.1031 2.42
99a -10.4936 115a -1.7663 4.58
99a -10.4936 116a -1.6902 1.35
104a -9.3199 121a -0.0743 1.9
104a -9.3199 123a 0.1845 1.31
105a -8.8125 121a -0.0743 1.5

193 singlet∆E (eV): 8.01Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9154 114a -2.1031 11.93
104a -9.3199 120a -0.1625 4.33
104a -9.3199 121a -0.0743 16.66
104a -9.3199 123a 0.1845 9.95
104a -9.3199 128a 0.7200 1.2
105a -8.8125 121a -0.0743 3.37
106a -8.6813 120a -0.1625 1.76
106a -8.6813 122a 0.0663 13.44
107a -7.8299 127a 0.6308 2
107a -7.8299 131a 0.8628 1.39

194 singlet∆E (eV): 8.02Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -8.8125 121a -0.0743 1.22
106a -8.6813 122a 0.0663 2.11
108a -7.5253 133a 1.0912 1.99
110a -7.2530 134a 1.2130 1.84
111a -7.2128 134a 1.2130 20.48
111a -7.2128 135a 1.3264 8.82
111a -7.2128 136a 1.4009 9.72
111a -7.2128 137a 1.4897 1.2
111a -7.2128 138a 1.5168 12.51
111a -7.2128 140a 1.7232 5.85

195 singlet∆E (eV): 8.03Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -11.1602 114a -2.1031 1.78
96a -10.9154 114a -2.1031 6.47
97a -10.8323 117a -1.1265 1.19
99a -10.4936 116a -1.6902 3.24
105a -8.8125 120a -0.1625 3.04
105a -8.8125 121a -0.0743 7.39
105a -8.8125 123a 0.1845 2.42
106a -8.6813 122a 0.0663 13.71
106a -8.6813 124a 0.3894 1.1
107a -7.8299 132a 0.9304 1.16

196 singlet∆E (eV): 8.03Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 114a -2.1031 1.03
97a -10.8323 116a -1.6902 1.02
97a -10.8323 117a -1.1265 2.01
97a -10.8323 118a -1.0212 1.07
99a -10.4936 116a -1.6902 4.03
99a -10.4936 117a -1.1265 1.16
103a -9.3869 119a -0.4541 1.59
105a -8.8125 121a -0.0743 4.49
106a -8.6813 122a 0.0663 3.63
108a -7.5253 133a 1.0912 1.44

197 singlet∆E (eV): 8.04Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 116a -1.6902 2.32
97a -10.8323 117a -1.1265 4.7
97a -10.8323 118a -1.0212 1.18
98a -10.6754 115a -1.7663 1.78
99a -10.4936 115a -1.7663 6.71
99a -10.4936 117a -1.1265 2.97
102a -9.4546 119a -0.4541 1.12
103a -9.3869 119a -0.4541 4.97
108a -7.5253 134a 1.2130 11.89
109a -7.3850 135a 1.3264 1.78

198 singlet∆E (eV): 8.05Osc. strength : 4.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -10.8323 114a -2.1031 1.39
97a -10.8323 116a -1.6902 2.29
97a -10.8323 117a -1.1265 3.05
97a -10.8323 118a -1.0212 1.9
99a -10.4936 116a -1.6902 2.74
99a -10.4936 117a -1.1265 1.72
99a -10.4936 118a -1.0212 1.02
102a -9.4546 119a -0.4541 5.11
103a -9.3869 119a -0.4541 21.17
103a -9.3869 121a -0.0743 1.73

199 singlet∆E (eV): 8.06Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9154 114a -2.1031 2.1
96a -10.9154 115a -1.7663 1.09
97a -10.8323 116a -1.6902 3.26
97a -10.8323 117a -1.1265 6.95
97a -10.8323 118a -1.0212 1.81
98a -10.6754 115a -1.7663 6.56
99a -10.4936 115a -1.7663 2.88
99a -10.4936 116a -1.6902 1.06
99a -10.4936 117a -1.1265 3.62
103a -9.3869 119a -0.4541 5.88

200 singlet∆E (eV): 8.07Osc. strength : 5.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -10.9154 114a -2.1031 1.09
98a -10.6754 115a -1.7663 1.35
99a -10.4936 115a -1.7663 5
102a -9.4546 119a -0.4541 1.94
103a -9.3869 119a -0.4541 20.78
103a -9.3869 121a -0.0743 1.32
104a -9.3199 119a -0.4541 1.96
105a -8.8125 120a -0.1625 1.35
105a -8.8125 121a -0.0743 2.5
105a -8.8125 122a 0.0663 2.67

Final results

Total Energy -2773.98694036 Eh
Final Single Point Energy -2773.91665375
CPCM Dielectric -0.37552228 Eh
Nuclear Repulsion 3245.44980075 Eh

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