GENERAL INFO

Title: /Principal_dataset/3h 3h-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328727
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H12Cl2N6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647148
S2 C20 1.647659
Cl3 C11 1.724381
N4 C23 1.334660
N4 H30 1.031291
N4 H29 1.004121
N5 C17 1.339562
N5 H32 1.003816
N5 H31 1.023167
O6 C26 1.232391
O7 C16 1.233456
C8 C12 1.519438
C8 C15 1.511524
C8 H35 1.095560
C8 C25 1.507422
C9 C10 1.383243
C9 H36 1.082097
C9 C11 1.382211
C10 C12 1.389842
C10 H37 1.080845
C11 C13 1.382202
C12 C14 1.396065
C13 H38 1.081276
C13 C14 1.384503
C14 Cl39 1.731369
C15 C16 1.417831
C15 C17 1.378444
C16 N18 1.392879
C17 N19 1.369475
N18 H34 1.009559
N18 C20 1.350505
N19 H28 1.008177
N19 C20 1.364275
N21 C23 1.373097
N21 H27 1.008213
N21 C22 1.363533
C22 N24 1.351324
C23 C25 1.380320
N24 C26 1.392247
N24 H33 1.009476
C25 C26 1.424546

Total SCF energy

Value Units
Total Energy -2773.09205267 Eh
Nuclear Repulsion 3186.34506812 Eh
Electronic Energy -5959.43712079 Eh
One Electron Energy -10150.93657660 Eh
Two Electron Energy 4191.49945581 Eh
Potential Energy -5538.06791602 Eh
Kinetic Energy 2764.97586336 Eh
Virial Ratio 2.00293536

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.22952 3.05823 -0.17129
y -12.34200 11.90626 -0.43574
z -8.53710 8.25489 -0.28221
μ [Debye] 1.38953

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 -101.910700 0.00 0 0.0000
1 singlet -101.765376 3.95 31895 313.533 1.62E-04 3.94E-02 8.27E-03 -6.79E-03 4.08E-02
2 singlet -101.765207 3.96 31932 313.170 2.15E-04 3.50E-02 3.12E-02 -3.20E-03 4.71E-02
3 singlet -101.752712 4.30 34674 288.402 3.25E-01 1.71 3.71E-01 1.55E-01 1.75
4 singlet -101.749776 4.38 35319 283.140 1.86E-02 -3.42E-01 1.47E-01 1.84E-01 4.16E-01
5 singlet -101.742022 4.59 37020 270.125 6.67E-02 -5.70E-01 1.63E-01 4.91E-01 7.70E-01
6 singlet -101.739857 4.65 37495 266.702 4.65E-02 2.09E-02 -6.03E-01 2.10E-01 6.39E-01
7 singlet -101.735693 4.76 38409 260.355 7.05E-03 2.20E-01 -1.01E-01 4.01E-02 2.45E-01
8 singlet -101.735160 4.78 38526 259.565 1.88E-02 -7.48E-02 -3.82E-01 9.90E-02 4.01E-01
9 singlet -101.734028 4.81 38775 257.902 8.96E-03 -2.69E-01 5.94E-02 -2.95E-03 2.75E-01
10 singlet -101.732694 4.84 39068 255.969 6.39E-03 -2.24E-01 -5.86E-02 -7.53E-03 2.32E-01
11 singlet -101.732494 4.85 39111 255.682 8.10E-03 -2.56E-01 3.13E-02 3.57E-02 2.61E-01
12 singlet -101.730114 4.91 39634 252.312 1.76E-01 -1.23E-01 8.83E-01 8.19E-01 1.21
13 singlet -101.729281 4.94 39817 251.154 3.03E-02 3.80E-01 -1.87E-01 -2.66E-01 5.00E-01
14 singlet -101.726588 5.01 40408 247.480 1.69E-02 2.33E-01 -2.14E-01 -1.94E-01 3.72E-01
15 singlet -101.726307 5.02 40469 247.103 2.56E-03 2.99E-02 8.28E-02 1.14E-01 1.44E-01
16 singlet -101.725346 5.04 40680 245.821 6.80E-02 -4.51E-01 -3.81E-01 -4.49E-01 7.42E-01
17 singlet -101.725310 5.04 40688 245.774 3.45E-02 7.76E-02 -4.54E-01 -2.59E-01 5.29E-01
18 singlet -101.723909 5.08 40996 243.931 1.35E-01 1.03 1.15E-01 5.47E-02 1.04
19 singlet -101.722898 5.11 41218 242.617 2.08E-02 8.15E-02 -2.60E-01 -3.03E-01 4.08E-01
20 singlet -101.720938 5.16 41648 240.112 1.14E-02 -2.69E-01 -7.18E-02 1.14E-01 3.01E-01
21 singlet -101.720467 5.18 41751 239.517 1.10E-03 -5.08E-02 -4.55E-02 6.35E-02 9.32E-02
22 singlet -101.717484 5.26 42406 235.819 5.76E-03 9.59E-02 -1.66E-01 8.81E-02 2.11E-01
23 singlet -101.716867 5.27 42541 235.068 1.80E-02 -1.49E-01 1.30E-01 -3.17E-01 3.74E-01
24 singlet -101.715786 5.30 42778 233.765 1.14E-02 1.84E-01 -2.31E-01 -3.00E-03 2.96E-01
25 singlet -101.715520 5.31 42837 233.446 2.63E-02 3.07E-01 -1.22E-01 3.04E-01 4.50E-01
26 singlet -101.714479 5.34 43065 232.208 6.73E-04 2.79E-02 -6.32E-02 1.93E-02 7.17E-02
27 singlet -101.712795 5.39 43435 230.232 2.55E-03 -6.01E-02 -1.24E-01 -1.38E-02 1.39E-01
28 singlet -101.712051 5.41 43598 229.370 2.04E-02 3.22E-01 2.24E-01 6.91E-03 3.93E-01
29 singlet -101.711362 5.42 43749 228.577 2.42E-01 -1.24 -5.10E-01 1.30E-01 1.34
30 singlet -101.711233 5.43 43778 228.429 7.85E-02 4.71E-01 5.69E-01 2.08E-01 7.68E-01
31 singlet -101.709601 5.47 44136 226.575 5.60E-04 4.83E-02 -1.56E-02 -3.99E-02 6.46E-02
32 singlet -101.708772 5.49 44318 225.645 1.07E-02 2.21E-01 1.76E-01 8.61E-03 2.83E-01
33 singlet -101.708195 5.51 44444 225.002 2.70E-03 -1.02E-01 -7.14E-02 6.56E-02 1.41E-01
34 singlet -101.705892 5.57 44950 222.472 3.44E-02 4.83E-01 2.48E-02 -1.33E-01 5.02E-01
35 singlet -101.705622 5.58 45009 222.179 1.89E-03 4.54E-02 1.04E-01 2.94E-02 1.17E-01
36 singlet -101.705192 5.59 45104 221.714 1.25E-02 -1.92E-01 -4.10E-03 2.33E-01 3.02E-01
37 singlet -101.705090 5.59 45126 221.604 1.47E-02 2.67E-01 1.83E-01 5.31E-02 3.28E-01
38 singlet -101.703371 5.64 45503 219.767 6.41E-02 -1.42E-01 4.01E-01 5.31E-01 6.81E-01
39 singlet -101.702369 5.67 45723 218.710 1.45E-02 2.78E-01 1.48E-01 7.14E-02 3.23E-01
40 singlet -101.701575 5.69 45897 217.879 1.77E-02 -1.84E-01 -2.58E-01 -1.62E-01 3.56E-01
41 singlet -101.701281 5.70 45962 217.574 9.29E-04 -6.51E-02 9.92E-03 -4.81E-02 8.16E-02
42 singlet -101.701005 5.71 46022 217.287 3.20E-02 -1.94E-01 2.77E-01 3.38E-01 4.78E-01
43 singlet -101.700775 5.71 46073 217.049 9.01E-03 -1.65E-02 -1.20E-01 -2.23E-01 2.53E-01
44 singlet -101.699537 5.75 46345 215.777 5.19E-03 1.85E-02 -1.62E-01 -1.00E-01 1.92E-01
45 singlet -101.698292 5.78 46618 214.512 2.42E-03 3.11E-02 2.87E-02 -1.23E-01 1.30E-01
46 singlet -101.698111 5.78 46658 214.329 1.63E-02 -1.41E-01 -2.89E-01 -1.08E-01 3.39E-01
47 singlet -101.697437 5.80 46806 213.652 2.02E-02 -2.13E-01 -2.67E-01 -1.57E-01 3.77E-01
48 singlet -101.696925 5.82 46918 213.140 2.40E-02 3.24E-01 1.48E-01 -2.02E-01 4.10E-01
49 singlet -101.696188 5.84 47080 212.408 1.19E-02 -2.59E-01 1.05E-01 -7.14E-02 2.89E-01
50 singlet -101.695924 5.84 47138 212.147 4.39E-03 -1.22E-01 -5.14E-02 -1.13E-01 1.75E-01
51 singlet -101.695616 5.85 47205 211.843 3.19E-02 1.58E-01 4.15E-01 1.59E-01 4.72E-01
52 singlet -101.694281 5.89 47498 210.537 2.01E-02 3.26E-01 -1.53E-01 1.00E-01 3.74E-01
53 singlet -101.694195 5.89 47517 210.453 2.01E-02 1.10E-02 1.79E-01 -3.27E-01 3.73E-01
54 singlet -101.693877 5.90 47587 210.144 1.83E-02 -3.50E-01 -1.63E-03 6.54E-02 3.56E-01
55 singlet -101.693124 5.92 47752 209.416 2.31E-03 -7.16E-02 -7.61E-02 -7.07E-02 1.26E-01
56 singlet -101.691907 5.95 48019 208.252 1.10E-02 2.03E-01 -2.73E-02 1.83E-01 2.75E-01
57 singlet -101.691225 5.97 48169 207.605 4.81E-02 -4.15E-01 -1.12E-01 -3.78E-01 5.73E-01
58 singlet -101.690349 6.00 48361 206.779 8.90E-03 3.08E-02 2.26E-01 9.08E-02 2.46E-01
59 singlet -101.690090 6.00 48418 206.537 1.19E-02 2.59E-01 -1.03E-01 -6.00E-02 2.85E-01
60 singlet -101.689244 6.03 48604 205.748 5.88E-02 1.89E-01 -5.96E-01 8.50E-02 6.31E-01
61 singlet -101.688435 6.05 48781 204.998 1.95E-02 -1.56E-01 2.59E-01 -1.99E-01 3.62E-01
62 singlet -101.687513 6.07 48984 204.152 6.88E-03 -6.13E-02 -2.06E-01 9.32E-03 2.15E-01
63 singlet -101.686180 6.11 49276 202.940 2.48E-02 2.53E-01 -2.99E-01 1.09E-01 4.07E-01
64 singlet -101.685688 6.12 49384 202.496 1.51E-02 -3.13E-01 1.88E-02 4.92E-02 3.18E-01
65 singlet -101.685215 6.14 49488 202.071 7.47E-03 -4.81E-02 2.06E-01 -6.95E-02 2.23E-01
66 singlet -101.685015 6.14 49532 201.892 3.13E-02 -3.01E-01 3.26E-01 -1.06E-01 4.56E-01
67 singlet -101.684602 6.15 49623 201.523 4.04E-02 -2.21E-01 1.13E-01 -4.54E-01 5.17E-01
68 singlet -101.683785 6.17 49802 200.797 1.37E-02 1.73E-02 -2.77E-01 1.17E-01 3.01E-01
69 singlet -101.683323 6.19 49903 200.390 5.53E-03 1.85E-01 -4.32E-02 -1.43E-02 1.91E-01
70 singlet -101.682324 6.21 50122 199.513 1.95E-02 6.52E-02 2.51E-01 2.46E-01 3.58E-01
71 singlet -101.680491 6.26 50525 197.925 8.04E-03 -1.21E-01 1.94E-01 2.29E-03 2.28E-01
72 singlet -101.679562 6.29 50729 197.129 1.03E-02 5.50E-02 -1.62E-01 -1.94E-01 2.59E-01
73 singlet -101.679146 6.30 50820 196.775 5.51E-03 1.19E-01 -3.01E-02 1.43E-01 1.88E-01
74 singlet -101.677620 6.34 51155 195.487 3.18E-03 -3.48E-02 -5.66E-02 1.26E-01 1.43E-01
75 singlet -101.677122 6.36 51264 195.070 2.13E-03 -7.52E-02 6.68E-02 6.00E-02 1.17E-01
76 singlet -101.676894 6.36 51314 194.880 2.60E-03 2.42E-02 7.96E-02 -9.89E-02 1.29E-01
77 singlet -101.676315 6.38 51441 194.398 6.15E-03 -6.85E-02 6.68E-02 -1.73E-01 1.98E-01
78 singlet -101.675849 6.39 51544 194.012 2.63E-03 9.10E-04 -1.27E-01 -2.52E-02 1.29E-01
79 singlet -101.675240 6.41 51677 193.510 7.23E-04 3.99E-02 4.26E-02 3.45E-02 6.78E-02
80 singlet -101.675120 6.41 51704 193.412 1.53E-03 8.04E-02 -3.82E-02 -4.26E-02 9.87E-02
81 singlet -101.674318 6.43 51880 192.756 3.36E-03 1.30E-01 6.07E-02 2.64E-02 1.46E-01
82 singlet -101.673672 6.45 52021 192.231 5.40E-03 -1.57E-01 2.00E-02 -9.48E-02 1.84E-01
83 singlet -101.672396 6.48 52302 191.201 1.48E-02 -8.67E-02 2.42E-01 1.64E-01 3.05E-01
84 singlet -101.672302 6.49 52322 191.126 2.11E-02 -3.31E-01 1.50E-01 -1.86E-02 3.64E-01
85 singlet -101.671587 6.51 52479 190.554 2.06E-02 3.34E-01 -7.26E-02 1.11E-01 3.59E-01
86 singlet -101.670553 6.53 52706 189.734 3.52E-02 -3.81E-01 2.61E-01 -8.20E-02 4.69E-01
87 singlet -101.670117 6.55 52802 189.390 4.39E-03 -1.61E-01 1.62E-02 -3.04E-02 1.65E-01
88 singlet -101.669815 6.55 52868 189.153 3.16E-02 -4.14E-01 1.25E-01 -1.00E-01 4.44E-01
89 singlet -101.669759 6.56 52880 189.108 6.40E-03 8.17E-02 -1.80E-01 -2.70E-02 1.99E-01
90 singlet -101.669039 6.58 53038 188.545 2.36E-02 2.70E-01 5.05E-02 2.66E-01 3.83E-01
91 singlet -101.668885 6.58 53072 188.425 1.20E-02 -6.38E-02 2.56E-01 -6.98E-02 2.73E-01
92 singlet -101.668750 6.58 53102 188.320 1.21E-02 2.18E-01 -1.64E-01 -3.13E-02 2.74E-01
93 singlet -101.668144 6.60 53235 187.850 2.14E-01 1.38E-01 -1.00 -5.44E-01 1.15
94 singlet -101.668026 6.60 53261 187.758 3.01E-02 5.24E-02 -4.27E-01 -2.82E-02 4.31E-01
95 singlet -101.667191 6.63 53444 187.115 2.58E-01 2.48E-01 -1.16 -4.22E-01 1.26
96 singlet -101.665711 6.67 53769 185.984 8.46E-03 -1.92E-02 2.25E-01 -2.09E-02 2.27E-01
97 singlet -101.665448 6.67 53826 185.785 1.33E-02 -1.56E-01 2.21E-01 9.09E-02 2.85E-01
98 singlet -101.664695 6.69 53992 185.216 4.59E-02 -3.64E-01 3.75E-01 7.72E-02 5.29E-01
99 singlet -101.664506 6.70 54033 185.074 1.71E-01 8.44E-01 -5.65E-01 -1.15E-01 1.02
100 singlet -101.664054 6.71 54132 184.734 1.15E-02 2.06E-01 -1.63E-01 -2.39E-02 2.64E-01
101 singlet -101.663883 6.72 54170 184.607 9.27E-03 -6.42E-02 1.99E-01 1.12E-01 2.37E-01
102 singlet -101.663772 6.72 54194 184.524 1.49E-03 -2.02E-02 7.14E-02 -5.99E-02 9.53E-02
103 singlet -101.663389 6.73 54278 184.238 8.03E-03 -5.62E-02 1.93E-01 8.99E-02 2.20E-01
104 singlet -101.663284 6.73 54301 184.159 2.06E-02 3.35E-01 -3.34E-02 1.07E-01 3.53E-01
105 singlet -101.662781 6.75 54412 183.786 2.37E-03 -7.29E-02 1.98E-02 9.30E-02 1.19E-01
106 singlet -101.661482 6.78 54697 182.828 1.93E-02 3.10E-01 1.41E-01 7.88E-03 3.41E-01
107 singlet -101.661022 6.79 54798 182.491 7.55E-03 -7.58E-02 -1.76E-01 9.16E-02 2.13E-01
108 singlet -101.660799 6.80 54847 182.328 1.47E-01 6.15E-01 6.49E-01 -2.89E-01 9.40E-01
109 singlet -101.660295 6.81 54957 181.961 2.01E-02 2.25E-01 -2.48E-01 9.05E-02 3.47E-01
110 singlet -101.660239 6.82 54970 181.921 2.34E-02 3.43E-01 -1.41E-01 -5.02E-02 3.74E-01
111 singlet -101.660072 6.82 55006 181.800 3.06E-03 9.22E-02 2.09E-02 9.69E-02 1.35E-01
112 singlet -101.659932 6.82 55037 181.698 2.52E-02 -1.08E-01 3.55E-01 -1.13E-01 3.88E-01
113 singlet -101.659526 6.83 55126 181.404 6.83E-02 6.38E-01 2.89E-02 -3.91E-03 6.38E-01
114 singlet -101.658445 6.86 55363 180.627 7.54E-03 1.27E-01 1.65E-01 3.49E-02 2.11E-01
115 singlet -101.658215 6.87 55414 180.462 3.55E-03 1.26E-01 -7.23E-02 1.88E-03 1.45E-01
116 singlet -101.658003 6.88 55460 180.311 1.62E-03 1.86E-02 5.99E-02 7.54E-02 9.81E-02
117 singlet -101.656864 6.91 55710 179.502 7.06E-02 -1.31E-01 2.56E-01 -5.78E-01 6.46E-01
118 singlet -101.656541 6.92 55781 179.274 5.95E-03 1.43E-01 1.19E-01 1.73E-02 1.87E-01
119 singlet -101.656277 6.92 55839 179.088 5.35E-03 -7.06E-02 1.44E-01 -7.45E-02 1.77E-01
120 singlet -101.655902 6.93 55921 178.824 3.21E-02 -6.69E-02 3.88E-01 1.84E-01 4.35E-01
121 singlet -101.655694 6.94 55967 178.678 3.56E-02 -1.45E-01 -3.00E-01 3.13E-01 4.58E-01
122 singlet -101.655073 6.96 56103 178.244 2.71E-02 8.42E-02 -3.81E-01 8.13E-02 3.98E-01
123 singlet -101.654940 6.96 56133 178.151 1.23E-02 1.88E-01 1.75E-01 -7.59E-02 2.68E-01
124 singlet -101.654452 6.97 56240 177.812 5.18E-02 2.87E-02 4.84E-01 -2.60E-01 5.50E-01
125 singlet -101.654068 6.98 56324 177.546 6.33E-03 1.13E-01 -8.60E-02 1.29E-01 1.92E-01
126 singlet -101.653756 6.99 56392 177.331 5.05E-02 4.86E-02 -4.74E-01 2.60E-01 5.43E-01
127 singlet -101.653410 7.00 56468 177.092 1.16E-01 -5.07E-01 5.29E-01 -3.77E-01 8.24E-01
128 singlet -101.652872 7.02 56586 176.723 7.93E-03 1.50E-01 -1.53E-01 -9.23E-03 2.14E-01
129 singlet -101.652840 7.02 56594 176.700 3.64E-02 -4.66E-03 1.55E-01 -4.32E-01 4.60E-01
130 singlet -101.652341 7.03 56703 176.359 7.00E-03 -7.29E-02 -1.05E-01 1.55E-01 2.01E-01
131 singlet -101.651825 7.04 56816 176.008 3.76E-02 -1.43E-01 4.04E-01 -1.83E-01 4.67E-01
132 singlet -101.651568 7.05 56873 175.834 1.08E-01 -2.38E-01 6.93E-01 -3.00E-01 7.92E-01
133 singlet -101.651229 7.06 56947 175.604 1.76E-02 -2.73E-01 6.65E-02 -1.52E-01 3.19E-01
134 singlet -101.650813 7.07 57038 175.323 8.18E-02 -2.16E-02 -5.54E-01 4.04E-01 6.87E-01
135 singlet -101.650079 7.09 57200 174.828 2.08E-02 9.91E-02 -2.58E-01 2.08E-01 3.46E-01
136 singlet -101.649913 7.10 57236 174.717 5.04E-03 -8.45E-02 8.59E-02 -1.20E-01 1.70E-01
137 singlet -101.649716 7.10 57279 174.585 3.52E-03 1.40E-01 2.23E-02 2.89E-03 1.42E-01
138 singlet -101.649590 7.11 57307 174.501 2.59E-02 2.21E-01 -2.88E-01 -1.30E-01 3.86E-01
139 singlet -101.649432 7.11 57341 174.396 3.82E-03 1.03E-01 -4.64E-02 -9.50E-02 1.48E-01
140 singlet -101.649031 7.12 57429 174.129 7.03E-03 -7.34E-02 1.59E-01 9.65E-02 2.00E-01
141 singlet -101.648399 7.14 57568 173.709 3.85E-02 -1.82E-01 2.79E-01 -3.30E-01 4.69E-01
142 singlet -101.648236 7.14 57604 173.601 1.69E-02 -1.13E-01 -2.36E-01 1.67E-01 3.11E-01
143 singlet -101.647919 7.15 57673 173.392 4.35E-03 -4.45E-02 -5.99E-02 1.38E-01 1.57E-01
144 singlet -101.647650 7.16 57733 173.214 1.37E-02 1.75E-01 -7.48E-02 2.05E-01 2.80E-01
145 singlet -101.647158 7.17 57841 172.891 2.74E-02 1.97E-01 -3.26E-01 1.04E-01 3.95E-01
146 singlet -101.647101 7.17 57853 172.854 8.52E-03 2.55E-02 -8.11E-02 -2.03E-01 2.20E-01
147 singlet -101.646679 7.18 57946 172.577 1.01E-02 -1.14E-01 2.02E-01 -5.92E-02 2.39E-01
148 singlet -101.646308 7.19 58027 172.335 1.45E-02 -1.17E-01 -2.38E-01 1.08E-01 2.86E-01
149 singlet -101.646078 7.20 58078 172.185 3.14E-02 -4.55E-02 -2.16E-01 3.59E-01 4.22E-01
150 singlet -101.645647 7.21 58172 171.905 5.97E-03 6.25E-02 1.70E-01 -2.70E-02 1.83E-01
151 singlet -101.645289 7.22 58251 171.673 5.90E-03 -1.21E-01 1.12E-01 -7.80E-02 1.82E-01
152 singlet -101.645143 7.23 58283 171.579 1.38E-02 5.55E-02 -1.36E-01 2.37E-01 2.79E-01
153 singlet -101.644979 7.23 58319 171.473 2.27E-02 -5.97E-02 3.50E-01 4.00E-02 3.58E-01
154 singlet -101.644445 7.25 58436 171.130 2.50E-03 -1.06E-01 -3.53E-02 3.79E-02 1.18E-01
155 singlet -101.644136 7.25 58504 170.931 1.18E-02 -1.66E-01 1.16E-01 -1.58E-01 2.57E-01
156 singlet -101.643964 7.26 58542 170.821 3.33E-02 3.38E-01 3.78E-02 -2.67E-01 4.33E-01
157 singlet -101.643513 7.27 58641 170.532 2.40E-02 2.10E-01 2.69E-01 -1.34E-01 3.67E-01
158 singlet -101.643238 7.28 58701 170.357 2.20E-02 1.93E-01 1.16E-01 2.69E-01 3.51E-01
159 singlet -101.643130 7.28 58725 170.288 1.83E-02 -3.19E-01 1.26E-02 -1.33E-02 3.20E-01
160 singlet -101.642931 7.29 58768 170.162 1.70E-02 4.49E-02 -1.37E-01 2.73E-01 3.09E-01
161 singlet -101.642525 7.30 58857 169.904 2.43E-03 -8.34E-02 -4.78E-02 6.59E-02 1.16E-01
162 singlet -101.642115 7.31 58947 169.645 4.79E-03 1.16E-01 1.09E-01 -3.47E-02 1.63E-01
163 singlet -101.641881 7.31 58999 169.497 2.66E-03 6.10E-02 8.55E-02 6.17E-02 1.21E-01
164 singlet -101.641561 7.32 59069 169.296 3.13E-03 6.04E-02 -1.08E-01 4.39E-02 1.32E-01
165 singlet -101.641394 7.33 59106 169.191 9.94E-03 4.28E-02 -1.69E-01 1.57E-01 2.35E-01
166 singlet -101.640881 7.34 59218 168.869 3.50E-03 3.14E-02 1.34E-01 1.70E-02 1.39E-01
167 singlet -101.640523 7.35 59297 168.645 4.10E-02 -1.17E-01 4.40E-01 -1.41E-01 4.77E-01
168 singlet -101.640204 7.36 59367 168.446 3.02E-02 -3.28E-01 2.33E-01 -6.81E-02 4.09E-01
169 singlet -101.639847 7.37 59445 168.224 4.65E-03 1.30E-01 6.13E-02 6.98E-02 1.60E-01
170 singlet -101.639671 7.37 59484 168.115 3.87E-03 -1.24E-01 7.65E-02 -1.14E-02 1.46E-01
171 singlet -101.639449 7.38 59532 167.977 1.03E-03 -7.74E-03 3.15E-02 -6.85E-02 7.58E-02
172 singlet -101.639086 7.39 59612 167.753 1.77E-03 1.19E-03 9.71E-02 1.87E-02 9.89E-02
173 singlet -101.638689 7.40 59699 167.508 8.52E-04 -7.28E-03 3.62E-02 -5.77E-02 6.85E-02
174 singlet -101.638569 7.40 59726 167.434 4.01E-02 -5.86E-02 -2.40E-01 3.99E-01 4.70E-01
175 singlet -101.638250 7.41 59796 167.238 1.60E-02 7.36E-02 2.63E-01 -1.14E-01 2.96E-01
176 singlet -101.637710 7.43 59914 166.907 4.91E-03 -1.00E-02 1.61E-01 -2.76E-02 1.64E-01
177 singlet -101.637549 7.43 59949 166.809 3.89E-03 -1.44E-02 1.42E-01 -2.73E-02 1.46E-01
178 singlet -101.637066 7.45 60055 166.515 8.15E-03 -2.01E-01 -6.48E-02 4.55E-03 2.11E-01
179 singlet -101.636853 7.45 60102 166.385 7.06E-02 3.90E-02 5.69E-01 -2.47E-01 6.22E-01
180 singlet -101.636625 7.46 60152 166.247 7.46E-03 -5.22E-02 7.97E-02 -1.78E-01 2.02E-01
181 singlet -101.636334 7.47 60216 166.070 1.54E-02 1.00E-01 2.59E-01 -8.43E-02 2.90E-01
182 singlet -101.636132 7.47 60260 165.948 1.32E-02 -1.25E-01 -1.97E-01 -1.33E-01 2.69E-01
183 singlet -101.635925 7.48 60306 165.823 1.96E-03 -6.58E-02 -7.21E-02 3.40E-02 1.03E-01
184 singlet -101.635784 7.48 60337 165.738 6.58E-02 -3.61E-01 2.72E-01 -3.92E-01 5.99E-01
185 singlet -101.635076 7.50 60492 165.312 2.72E-03 -8.83E-02 -2.72E-02 7.93E-02 1.21E-01
186 singlet -101.634444 7.52 60631 164.934 3.39E-03 -4.37E-02 1.27E-01 1.37E-02 1.35E-01
187 singlet -101.634230 7.52 60678 164.806 2.25E-02 1.15E-01 -2.11E-01 2.53E-01 3.49E-01
188 singlet -101.633985 7.53 60732 164.661 3.88E-03 -7.52E-02 -1.12E-01 -5.31E-02 1.45E-01
189 singlet -101.633821 7.53 60768 164.563 6.75E-03 -3.52E-02 -1.75E-01 6.86E-02 1.91E-01
190 singlet -101.633203 7.55 60903 164.197 3.62E-04 -2.09E-02 -2.94E-02 -2.55E-02 4.42E-02
191 singlet -101.632615 7.57 61032 163.849 1.50E-02 -2.49E-01 9.26E-02 -1.02E-01 2.84E-01
192 singlet -101.632433 7.57 61072 163.742 1.72E-02 -1.96E-01 2.00E-01 1.20E-01 3.04E-01
193 singlet -101.632311 7.58 61099 163.671 1.52E-02 1.32E-01 2.43E-01 6.95E-02 2.86E-01
194 singlet -101.632093 7.58 61147 163.542 9.45E-03 2.03E-01 9.21E-02 3.13E-02 2.25E-01
195 singlet -101.631834 7.59 61204 163.391 5.46E-03 5.33E-02 1.27E-01 1.01E-01 1.71E-01
196 singlet -101.631780 7.59 61216 163.359 2.12E-02 -1.64E-01 1.77E-01 2.35E-01 3.37E-01
197 singlet -101.631284 7.60 61325 163.069 1.12E-02 1.11E-02 -9.70E-02 2.25E-01 2.45E-01
198 singlet -101.630747 7.62 61442 162.756 8.57E-03 -5.48E-02 -2.06E-01 1.76E-02 2.14E-01
199 singlet -101.630586 7.62 61478 162.662 4.95E-03 -1.14E-01 1.09E-01 3.78E-02 1.62E-01
200 singlet -101.630352 7.63 61529 162.527 1.85E-02 -2.94E-01 -9.56E-02 6.09E-02 3.15E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.95Osc. strength : 1.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.9430 113a -1.4595 48.87
109a -6.9430 114a -1.2880 14.51
109a -6.9430 115a -1.1630 9.44
110a -6.9147 113a -1.4595 1.24
110a -6.9147 114a -1.2880 2.2
110a -6.9147 115a -1.1630 1.62
111a -6.8531 113a -1.4595 14.83
111a -6.8531 114a -1.2880 2.23
111a -6.8531 115a -1.1630 1.77

2 singlet∆E (eV): 3.96Osc. strength : 2.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.9430 113a -1.4595 14.05
109a -6.9430 114a -1.2880 1.56
110a -6.9147 113a -1.4595 5.87
111a -6.8531 113a -1.4595 27.58
111a -6.8531 114a -1.2880 24.94
111a -6.8531 115a -1.1630 18.75
111a -6.8531 119a -0.7236 1.47

3 singlet∆E (eV): 4.30Osc. strength : 3.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 113a -1.4595 1.81
112a -6.4373 113a -1.4595 94.36

4 singlet∆E (eV): 4.38Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
112a -6.4373 114a -1.2880 60.36
112a -6.4373 115a -1.1630 33.26

5 singlet∆E (eV): 4.59Osc. strength : 6.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 114a -1.2880 1.35
110a -6.9147 113a -1.4595 3.71
112a -6.4373 114a -1.2880 26.39
112a -6.4373 115a -1.1630 49.5
112a -6.4373 116a -1.0069 11.35
112a -6.4373 118a -0.7918 1.03

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 114a -1.2880 1.27
105a -7.8027 115a -1.1630 1.32
110a -6.9147 114a -1.2880 1.02
110a -6.9147 115a -1.1630 3.09
112a -6.4373 114a -1.2880 4.28
112a -6.4373 115a -1.1630 7.26
112a -6.4373 116a -1.0069 72.67
112a -6.4373 117a -0.8667 1.37

7 singlet∆E (eV): 4.76Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.9430 116a -1.0069 1.3
110a -6.9147 114a -1.2880 3.12
110a -6.9147 115a -1.1630 1.38
110a -6.9147 116a -1.0069 1.3
111a -6.8531 114a -1.2880 27.38
111a -6.8531 115a -1.1630 36.5
111a -6.8531 116a -1.0069 15.99
111a -6.8531 117a -0.8667 5.58
112a -6.4373 116a -1.0069 1.06

8 singlet∆E (eV): 4.78Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 116a -1.0069 2.07
110a -6.9147 114a -1.2880 5.1
110a -6.9147 115a -1.1630 5.55
111a -6.8531 116a -1.0069 1.38
112a -6.4373 116a -1.0069 3.68
112a -6.4373 117a -0.8667 70.05
112a -6.4373 118a -0.7918 1.84

9 singlet∆E (eV): 4.81Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.9430 114a -1.2880 8.07
109a -6.9430 115a -1.1630 12.35
109a -6.9430 116a -1.0069 5.3
109a -6.9430 117a -0.8667 1.18
110a -6.9147 114a -1.2880 27.98
110a -6.9147 115a -1.1630 19.48
110a -6.9147 116a -1.0069 1.46
111a -6.8531 116a -1.0069 7.78
111a -6.8531 117a -0.8667 2.51
112a -6.4373 117a -0.8667 7.63

10 singlet∆E (eV): 4.84Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.9430 114a -1.2880 13.13
109a -6.9430 115a -1.1630 10.86
109a -6.9430 116a -1.0069 3.96
110a -6.9147 114a -1.2880 8.67
112a -6.4373 117a -0.8667 7.91
112a -6.4373 118a -0.7918 43.64
112a -6.4373 119a -0.7236 3.28
112a -6.4373 120a -0.6067 1.03

11 singlet∆E (eV): 4.85Osc. strength : 8.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.9430 114a -1.2880 14.41
109a -6.9430 115a -1.1630 14.59
109a -6.9430 116a -1.0069 4.01
109a -6.9430 117a -0.8667 1.01
110a -6.9147 114a -1.2880 8.03
110a -6.9147 115a -1.1630 3.98
112a -6.4373 116a -1.0069 3.01
112a -6.4373 117a -0.8667 1.93
112a -6.4373 118a -0.7918 42.07
112a -6.4373 120a -0.6067 1.38

12 singlet∆E (eV): 4.91Osc. strength : 1.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 113a -1.4595 1.7
107a -7.4535 115a -1.1630 1.03
108a -7.1753 113a -1.4595 6.52
108a -7.1753 114a -1.2880 1.37
109a -6.9430 113a -1.4595 4.21
110a -6.9147 113a -1.4595 49.32
110a -6.9147 116a -1.0069 4.1
111a -6.8531 113a -1.4595 10.32
111a -6.8531 114a -1.2880 1.11
112a -6.4373 114a -1.2880 1.48

13 singlet∆E (eV): 4.94Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 113a -1.4595 1.93
108a -7.1753 114a -1.2880 1.68
108a -7.1753 118a -0.7918 1.11
110a -6.9147 115a -1.1630 1.34
110a -6.9147 116a -1.0069 3.68
110a -6.9147 119a -0.7236 1.52
112a -6.4373 115a -1.1630 1.71
112a -6.4373 117a -0.8667 1.6
112a -6.4373 118a -0.7918 4.13
112a -6.4373 119a -0.7236 67.42

14 singlet∆E (eV): 5.01Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 113a -1.4595 15.75
108a -7.1753 114a -1.2880 1.2
108a -7.1753 115a -1.1630 1.49
110a -6.9147 113a -1.4595 7.1
110a -6.9147 116a -1.0069 9.7
110a -6.9147 117a -0.8667 1.62
111a -6.8531 113a -1.4595 26.95
111a -6.8531 114a -1.2880 22.13
111a -6.8531 115a -1.1630 5.79

15 singlet∆E (eV): 5.02Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -6.9147 116a -1.0069 1.08
110a -6.9147 117a -0.8667 1.8
110a -6.9147 118a -0.7918 6.31
110a -6.9147 119a -0.7236 3.92
112a -6.4373 119a -0.7236 4.05
112a -6.4373 120a -0.6067 72.55

16 singlet∆E (eV): 5.04Osc. strength : 6.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 113a -1.4595 1.45
106a -7.6769 114a -1.2880 1.24
106a -7.6769 116a -1.0069 1.07
106a -7.6769 117a -0.8667 3.07
106a -7.6769 118a -0.7918 1.08
106a -7.6769 119a -0.7236 2.49
108a -7.1753 113a -1.4595 17.77
108a -7.1753 114a -1.2880 11.04
108a -7.1753 115a -1.1630 2
108a -7.1753 116a -1.0069 6.91

17 singlet∆E (eV): 5.04Osc. strength : 3.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 114a -1.2880 1.55
107a -7.4535 115a -1.1630 2.06
108a -7.1753 113a -1.4595 7.89
109a -6.9430 116a -1.0069 3.48
110a -6.9147 113a -1.4595 9.23
110a -6.9147 114a -1.2880 2.73
110a -6.9147 116a -1.0069 33.14
110a -6.9147 117a -0.8667 5.29
111a -6.8531 113a -1.4595 5.35
111a -6.8531 114a -1.2880 9.17

18 singlet∆E (eV): 5.08Osc. strength : 1.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 115a -1.1630 1.29
108a -7.1753 114a -1.2880 5.59
108a -7.1753 115a -1.1630 2.11
108a -7.1753 116a -1.0069 1.72
109a -6.9430 115a -1.1630 1.35
110a -6.9147 114a -1.2880 27.13
110a -6.9147 115a -1.1630 42.55
110a -6.9147 116a -1.0069 1.71
111a -6.8531 113a -1.4595 1.87
111a -6.8531 115a -1.1630 1.17

19 singlet∆E (eV): 5.11Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 113a -1.4595 35.75
108a -7.1753 114a -1.2880 20.13
108a -7.1753 115a -1.1630 10.34
108a -7.1753 116a -1.0069 1.44
110a -6.9147 114a -1.2880 1.55
110a -6.9147 115a -1.1630 1.9
110a -6.9147 116a -1.0069 6.6
110a -6.9147 117a -0.8667 1.77
111a -6.8531 113a -1.4595 4.79
111a -6.8531 114a -1.2880 3.44

20 singlet∆E (eV): 5.16Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 114a -1.2880 1.52
109a -6.9430 113a -1.4595 24.21
109a -6.9430 114a -1.2880 39.05
109a -6.9430 115a -1.1630 18.04
109a -6.9430 116a -1.0069 6.54
109a -6.9430 119a -0.7236 1.97
110a -6.9147 113a -1.4595 1.35

21 singlet∆E (eV): 5.18Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 114a -1.2880 2.24
106a -7.6769 116a -1.0069 1.34
106a -7.6769 117a -0.8667 1.53
106a -7.6769 118a -0.7918 1.85
106a -7.6769 119a -0.7236 2.65
108a -7.1753 113a -1.4595 7.92
108a -7.1753 114a -1.2880 20.02
108a -7.1753 115a -1.1630 9.86
108a -7.1753 116a -1.0069 2.73
108a -7.1753 117a -0.8667 9.58

22 singlet∆E (eV): 5.26Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 116a -1.0069 3.89
108a -7.1753 117a -0.8667 3.51
109a -6.9430 115a -1.1630 1.58
110a -6.9147 115a -1.1630 1.57
110a -6.9147 116a -1.0069 6.32
111a -6.8531 113a -1.4595 2.66
111a -6.8531 114a -1.2880 2.22
111a -6.8531 115a -1.1630 22.05
111a -6.8531 116a -1.0069 37.39
111a -6.8531 117a -0.8667 2.19

23 singlet∆E (eV): 5.27Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 113a -1.4595 1.97
108a -7.1753 114a -1.2880 3.69
108a -7.1753 115a -1.1630 5.17
108a -7.1753 116a -1.0069 5.69
108a -7.1753 117a -0.8667 1.14
110a -6.9147 118a -0.7918 1.61
110a -6.9147 120a -0.6067 1.73
111a -6.8531 114a -1.2880 1.45
111a -6.8531 117a -0.8667 9.63
111a -6.8531 118a -0.7918 27.98

24 singlet∆E (eV): 5.30Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 113a -1.4595 5.31
108a -7.1753 114a -1.2880 23.03
108a -7.1753 115a -1.1630 33.21
108a -7.1753 116a -1.0069 7.5
109a -6.9430 119a -0.7236 1.13
110a -6.9147 117a -0.8667 5.61
110a -6.9147 118a -0.7918 2.91
111a -6.8531 115a -1.1630 2.02
111a -6.8531 116a -1.0069 4.03
111a -6.8531 118a -0.7918 1.48

25 singlet∆E (eV): 5.31Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 113a -1.4595 5.97
107a -7.4535 114a -1.2880 1.62
108a -7.1753 114a -1.2880 1.29
108a -7.1753 115a -1.1630 2.41
109a -6.9430 113a -1.4595 1.88
109a -6.9430 114a -1.2880 1.85
109a -6.9430 117a -0.8667 4.69
109a -6.9430 118a -0.7918 19.32
109a -6.9430 119a -0.7236 26.35
109a -6.9430 120a -0.6067 11.49

26 singlet∆E (eV): 5.34Osc. strength : 6.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 117a -0.8667 2.15
107a -7.4535 113a -1.4595 2.66
107a -7.4535 114a -1.2880 1.55
108a -7.1753 115a -1.1630 3.03
108a -7.1753 116a -1.0069 1.21
108a -7.1753 117a -0.8667 6.43
109a -6.9430 117a -0.8667 5.37
110a -6.9147 116a -1.0069 10.83
110a -6.9147 117a -0.8667 52.11
111a -6.8531 116a -1.0069 1.14

27 singlet∆E (eV): 5.39Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 113a -1.4595 1.48
108a -7.1753 115a -1.1630 4.41
108a -7.1753 116a -1.0069 1.29
109a -6.9430 115a -1.1630 23.57
109a -6.9430 116a -1.0069 56.72
109a -6.9430 117a -0.8667 1.76
110a -6.9147 116a -1.0069 4.37
111a -6.8531 115a -1.1630 1.31

28 singlet∆E (eV): 5.41Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 113a -1.4595 3.84
107a -7.4535 114a -1.2880 3.78
108a -7.1753 113a -1.4595 1.26
108a -7.1753 115a -1.1630 12.97
108a -7.1753 116a -1.0069 40.85
108a -7.1753 117a -0.8667 12.53
109a -6.9430 116a -1.0069 3.51
110a -6.9147 115a -1.1630 2.19
110a -6.9147 116a -1.0069 2.2
111a -6.8531 116a -1.0069 6.01

29 singlet∆E (eV): 5.42Osc. strength : 2.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 113a -1.4595 57.41
108a -7.1753 115a -1.1630 1.7
108a -7.1753 116a -1.0069 1.42
109a -6.9430 116a -1.0069 1.01
109a -6.9430 117a -0.8667 1.16
110a -6.9147 118a -0.7918 14.38
110a -6.9147 119a -0.7236 3.13
111a -6.8531 117a -0.8667 1.33
111a -6.8531 120a -0.6067 1.09
112a -6.4373 120a -0.6067 1.54

30 singlet∆E (eV): 5.43Osc. strength : 7.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 113a -1.4595 9.36
107a -7.4535 120a -0.6067 1.06
108a -7.1753 115a -1.1630 1.52
108a -7.1753 117a -0.8667 2.22
108a -7.1753 118a -0.7918 2.06
109a -6.9430 116a -1.0069 1.46
109a -6.9430 117a -0.8667 1.07
109a -6.9430 118a -0.7918 9.06
109a -6.9430 119a -0.7236 3.97
110a -6.9147 118a -0.7918 38.17

31 singlet∆E (eV): 5.47Osc. strength : 5.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 117a -0.8667 2.55
110a -6.9147 117a -0.8667 4.89
110a -6.9147 118a -0.7918 2.43
110a -6.9147 119a -0.7236 5.53
111a -6.8531 115a -1.1630 1.16
111a -6.8531 116a -1.0069 7.92
111a -6.8531 117a -0.8667 59.45
111a -6.8531 118a -0.7918 4.41
111a -6.8531 119a -0.7236 3.03
111a -6.8531 120a -0.6067 1.03

32 singlet∆E (eV): 5.49Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 118a -0.7918 1.44
108a -7.1753 115a -1.1630 1.31
108a -7.1753 117a -0.8667 2.24
108a -7.1753 118a -0.7918 3.31
108a -7.1753 119a -0.7236 2.68
109a -6.9430 119a -0.7236 3.56
110a -6.9147 118a -0.7918 8.96
110a -6.9147 119a -0.7236 51.16
110a -6.9147 120a -0.6067 1.4
111a -6.8531 117a -0.8667 4.44

33 singlet∆E (eV): 5.51Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 114a -1.2880 63.48
107a -7.4535 115a -1.1630 13.14
108a -7.1753 116a -1.0069 2.97
108a -7.1753 117a -0.8667 1.56
110a -6.9147 116a -1.0069 2.06
110a -6.9147 117a -0.8667 4.2
111a -6.8531 118a -0.7918 2.15

34 singlet∆E (eV): 5.57Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 113a -1.4595 68.1
106a -7.6769 115a -1.1630 1.22
109a -6.9430 117a -0.8667 1.28
110a -6.9147 120a -0.6067 4.26
111a -6.8531 118a -0.7918 1.55
111a -6.8531 119a -0.7236 10.52
111a -6.8531 120a -0.6067 2.4
112a -6.4373 121a -0.0117 1.26

35 singlet∆E (eV): 5.58Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.9430 116a -1.0069 6.21
109a -6.9430 117a -0.8667 74.14
109a -6.9430 118a -0.7918 6.2
109a -6.9430 119a -0.7236 2.83
110a -6.9147 117a -0.8667 3.87

36 singlet∆E (eV): 5.59Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 113a -1.4595 1.19
107a -7.4535 115a -1.1630 1.2
107a -7.4535 118a -0.7918 3.44
107a -7.4535 119a -0.7236 1.29
107a -7.4535 120a -0.6067 1.05
109a -6.9430 117a -0.8667 1.01
109a -6.9430 120a -0.6067 4
110a -6.9147 119a -0.7236 6.18
110a -6.9147 120a -0.6067 47.15
111a -6.8531 118a -0.7918 2.22

37 singlet∆E (eV): 5.59Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 113a -1.4595 21.13
110a -6.9147 118a -0.7918 1.65
110a -6.9147 119a -0.7236 1.48
110a -6.9147 120a -0.6067 3.5
111a -6.8531 118a -0.7918 17.85
111a -6.8531 119a -0.7236 36.29
111a -6.8531 120a -0.6067 8.38

38 singlet∆E (eV): 5.64Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 113a -1.4595 15.19
106a -7.6769 114a -1.2880 10.87
106a -7.6769 115a -1.1630 2.63
107a -7.4535 114a -1.2880 6.92
107a -7.4535 115a -1.1630 36.69
109a -6.9430 118a -0.7918 3.58
109a -6.9430 119a -0.7236 2.12
110a -6.9147 120a -0.6067 1.66
111a -6.8531 118a -0.7918 3.28

39 singlet∆E (eV): 5.67Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 113a -1.4595 33.67
105a -7.8027 114a -1.2880 1.93
106a -7.6769 114a -1.2880 28.63
106a -7.6769 115a -1.1630 7.14
107a -7.4535 114a -1.2880 1.96
107a -7.4535 116a -1.0069 6.61
108a -7.1753 118a -0.7918 2.08
109a -6.9430 118a -0.7918 3.27
109a -6.9430 119a -0.7236 1.58

40 singlet∆E (eV): 5.69Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 113a -1.4595 3.66
107a -7.4535 115a -1.1630 1.84
109a -6.9430 118a -0.7918 44.63
109a -6.9430 119a -0.7236 30.84
110a -6.9147 118a -0.7918 3.23
110a -6.9147 119a -0.7236 1.08
111a -6.8531 119a -0.7236 1.94
111a -6.8531 120a -0.6067 5.51

41 singlet∆E (eV): 5.70Osc. strength : 9.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 113a -1.4595 9.48
108a -7.1753 117a -0.8667 1
108a -7.1753 118a -0.7918 3.49
108a -7.1753 119a -0.7236 1.27
109a -6.9430 119a -0.7236 2.54
110a -6.9147 120a -0.6067 6.76
111a -6.8531 118a -0.7918 7.07
111a -6.8531 119a -0.7236 10.24
111a -6.8531 120a -0.6067 13.42
112a -6.4373 121a -0.0117 33.35

42 singlet∆E (eV): 5.71Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 113a -1.4595 9.78
106a -7.6769 114a -1.2880 16.86
106a -7.6769 115a -1.1630 3.73
107a -7.4535 114a -1.2880 5.94
107a -7.4535 115a -1.1630 23.61
108a -7.1753 117a -0.8667 1.45
108a -7.1753 118a -0.7918 1.02
110a -6.9147 118a -0.7918 1.2
110a -6.9147 119a -0.7236 2.16
111a -6.8531 118a -0.7918 2.45

43 singlet∆E (eV): 5.71Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 115a -1.1630 1.25
105a -7.8027 113a -1.4595 13.42
106a -7.6769 114a -1.2880 4.81
106a -7.6769 115a -1.1630 1.2
107a -7.4535 115a -1.1630 2.72
107a -7.4535 116a -1.0069 1.91
109a -6.9430 118a -0.7918 1.13
109a -6.9430 119a -0.7236 1.24
110a -6.9147 118a -0.7918 1.98
110a -6.9147 119a -0.7236 2.93

44 singlet∆E (eV): 5.75Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 113a -1.4595 2.59
103a -8.6277 114a -1.2880 6.38
103a -8.6277 115a -1.1630 19.61
103a -8.6277 116a -1.0069 9.35
103a -8.6277 117a -0.8667 2.88
105a -7.8027 114a -1.2880 9.27
105a -7.8027 115a -1.1630 1.11
106a -7.6769 114a -1.2880 4.13
106a -7.6769 115a -1.1630 2.58
107a -7.4535 116a -1.0069 19.35

45 singlet∆E (eV): 5.78Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 113a -1.4595 1.11
103a -8.6277 114a -1.2880 3.93
103a -8.6277 115a -1.1630 9.78
103a -8.6277 116a -1.0069 5
103a -8.6277 117a -0.8667 1.36
104a -8.5914 115a -1.1630 1.7
105a -7.8027 113a -1.4595 1.58
105a -7.8027 114a -1.2880 16.08
106a -7.6769 115a -1.1630 7.03
106a -7.6769 116a -1.0069 1.68

46 singlet∆E (eV): 5.78Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 114a -1.2880 2.06
107a -7.4535 117a -0.8667 1.88
107a -7.4535 118a -0.7918 1.29
108a -7.1753 116a -1.0069 1.04
108a -7.1753 117a -0.8667 11.54
108a -7.1753 118a -0.7918 20.77
108a -7.1753 119a -0.7236 1.4
108a -7.1753 120a -0.6067 1.92
108a -7.1753 122a 0.0450 1.05
110a -6.9147 118a -0.7918 1.3

47 singlet∆E (eV): 5.80Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 113a -1.4595 1.35
103a -8.6277 114a -1.2880 2.02
103a -8.6277 115a -1.1630 6.76
103a -8.6277 116a -1.0069 2.86
104a -8.5914 115a -1.1630 1.53
104a -8.5914 116a -1.0069 1.81
105a -7.8027 114a -1.2880 16.28
106a -7.6769 114a -1.2880 5.07
106a -7.6769 115a -1.1630 1.76
106a -7.6769 117a -0.8667 1.91

48 singlet∆E (eV): 5.82Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 115a -1.1630 1.83
104a -8.5914 115a -1.1630 4.51
104a -8.5914 116a -1.0069 4.03
104a -8.5914 117a -0.8667 1.48
105a -7.8027 114a -1.2880 11.39
106a -7.6769 114a -1.2880 9.81
106a -7.6769 115a -1.1630 8.99
106a -7.6769 116a -1.0069 7.27
106a -7.6769 117a -0.8667 2.64
107a -7.4535 115a -1.1630 1.53

49 singlet∆E (eV): 5.84Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 114a -1.2880 1.87
106a -7.6769 115a -1.1630 5.07
107a -7.4535 116a -1.0069 2.47
107a -7.4535 118a -0.7918 3.58
107a -7.4535 119a -0.7236 3.07
108a -7.1753 118a -0.7918 1.15
108a -7.1753 119a -0.7236 5.98
109a -6.9430 119a -0.7236 2.51
109a -6.9430 120a -0.6067 9.23
110a -6.9147 120a -0.6067 1.03

50 singlet∆E (eV): 5.84Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 116a -1.0069 3.16
108a -7.1753 119a -0.7236 3.08
109a -6.9430 118a -0.7918 2.22
109a -6.9430 119a -0.7236 9.74
109a -6.9430 120a -0.6067 57.15
110a -6.9147 120a -0.6067 5.31
111a -6.8531 120a -0.6067 1.16
112a -6.4373 123a 0.1758 6.25

51 singlet∆E (eV): 5.85Osc. strength : 3.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 114a -1.2880 7.39
106a -7.6769 115a -1.1630 7.19
106a -7.6769 116a -1.0069 1.86
107a -7.4535 116a -1.0069 4.72
107a -7.4535 117a -0.8667 3.66
107a -7.4535 118a -0.7918 1.1
108a -7.1753 117a -0.8667 2.38
108a -7.1753 119a -0.7236 33.06
108a -7.1753 120a -0.6067 2.44
108a -7.1753 122a 0.0450 1.03

52 singlet∆E (eV): 5.89Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.5914 114a -1.2880 2.35
104a -8.5914 115a -1.1630 5.55
104a -8.5914 116a -1.0069 4.8
104a -8.5914 117a -0.8667 1.62
105a -7.8027 114a -1.2880 1.06
105a -7.8027 115a -1.1630 4.54
106a -7.6769 114a -1.2880 3.49
106a -7.6769 115a -1.1630 40.79
106a -7.6769 116a -1.0069 8.46
106a -7.6769 117a -0.8667 1.78

53 singlet∆E (eV): 5.89Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 1.05
104a -8.5914 114a -1.2880 2.54
104a -8.5914 115a -1.1630 10.92
104a -8.5914 116a -1.0069 7.01
104a -8.5914 117a -0.8667 2.93
105a -7.8027 114a -1.2880 13.82
105a -7.8027 115a -1.1630 3.6
106a -7.6769 117a -0.8667 2.54
107a -7.4535 115a -1.1630 1.31
107a -7.4535 116a -1.0069 17.91

54 singlet∆E (eV): 5.90Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.5914 115a -1.1630 1.24
105a -7.8027 114a -1.2880 1.12
105a -7.8027 115a -1.1630 4.06
105a -7.8027 119a -0.7236 1.92
105a -7.8027 120a -0.6067 2.89
107a -7.4535 117a -0.8667 13.5
107a -7.4535 118a -0.7918 14.04
107a -7.4535 119a -0.7236 8.11
108a -7.1753 118a -0.7918 4.18
108a -7.1753 119a -0.7236 4.65

55 singlet∆E (eV): 5.92Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 116a -1.0069 1.81
107a -7.4535 118a -0.7918 2.46
107a -7.4535 120a -0.6067 2.83
108a -7.1753 118a -0.7918 5.9
108a -7.1753 120a -0.6067 48.6
108a -7.1753 121a -0.0117 6.14
108a -7.1753 122a 0.0450 2.94
108a -7.1753 123a 0.1758 5.62
112a -6.4373 123a 0.1758 6.58

56 singlet∆E (eV): 5.95Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 113a -1.4595 1.68
103a -8.6277 114a -1.2880 1.57
104a -8.5914 114a -1.2880 2.34
104a -8.5914 115a -1.1630 6.5
104a -8.5914 116a -1.0069 5.43
104a -8.5914 117a -0.8667 1.94
105a -7.8027 115a -1.1630 37.09
106a -7.6769 115a -1.1630 3.32
106a -7.6769 116a -1.0069 19.07
106a -7.6769 117a -0.8667 1.72

57 singlet∆E (eV): 5.97Osc. strength : 4.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 115a -1.1630 19.08
106a -7.6769 116a -1.0069 17.38
106a -7.6769 117a -0.8667 2.03
106a -7.6769 118a -0.7918 2.05
107a -7.4535 116a -1.0069 4.3
107a -7.4535 117a -0.8667 21.41
107a -7.4535 118a -0.7918 2.13
107a -7.4535 119a -0.7236 1.83
108a -7.1753 119a -0.7236 4
111a -6.8531 122a 0.0450 1.08

58 singlet∆E (eV): 6.00Osc. strength : 8.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 115a -1.1630 2.5
105a -7.8027 116a -1.0069 3.08
105a -7.8027 117a -0.8667 3.07
105a -7.8027 118a -0.7918 10.69
105a -7.8027 119a -0.7236 7.09
106a -7.6769 118a -0.7918 2.02
106a -7.6769 120a -0.6067 1.82
107a -7.4535 119a -0.7236 15.49
107a -7.4535 120a -0.6067 24.23
108a -7.1753 120a -0.6067 2.06

59 singlet∆E (eV): 6.00Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 116a -1.0069 3.23
106a -7.6769 117a -0.8667 1.68
106a -7.6769 118a -0.7918 3.1
107a -7.4535 117a -0.8667 4.75
107a -7.4535 118a -0.7918 9.47
107a -7.4535 120a -0.6067 1.04
108a -7.1753 119a -0.7236 1.15
110a -6.9147 120a -0.6067 1.16
110a -6.9147 121a -0.0117 1.13
112a -6.4373 122a 0.0450 4.07

60 singlet∆E (eV): 6.03Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 1.91
102a -8.8563 113a -1.4595 1.52
102a -8.8563 114a -1.2880 2.09
102a -8.8563 115a -1.1630 1.11
104a -8.5914 113a -1.4595 1.55
105a -7.8027 114a -1.2880 1.85
105a -7.8027 115a -1.1630 2.77
105a -7.8027 116a -1.0069 24.43
105a -7.8027 117a -0.8667 3.3
105a -7.8027 118a -0.7918 1.11

61 singlet∆E (eV): 6.05Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 1.51
102a -8.8563 113a -1.4595 1.13
103a -8.6277 113a -1.4595 14.99
103a -8.6277 114a -1.2880 7.04
104a -8.5914 115a -1.1630 1.22
105a -7.8027 116a -1.0069 37.94
106a -7.6769 116a -1.0069 6.98
106a -7.6769 117a -0.8667 11.79
107a -7.4535 117a -0.8667 2.55
108a -7.1753 119a -0.7236 1.38

62 singlet∆E (eV): 6.07Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 118a -0.7918 1.34
107a -7.4535 118a -0.7918 21.23
108a -7.1753 122a 0.0450 1.07
109a -6.9430 121a -0.0117 1.3
110a -6.9147 121a -0.0117 12.68
110a -6.9147 122a 0.0450 2.09
112a -6.4373 125a 0.4125 38.27
112a -6.4373 126a 0.4862 7.5
112a -6.4373 127a 0.6135 3.6

63 singlet∆E (eV): 6.11Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 113a -1.4595 3.73
105a -7.8027 116a -1.0069 1.42
106a -7.6769 119a -0.7236 1.23
107a -7.4535 118a -0.7918 1.97
107a -7.4535 119a -0.7236 6.46
107a -7.4535 120a -0.6067 5.19
108a -7.1753 120a -0.6067 2.54
108a -7.1753 121a -0.0117 1.37
108a -7.1753 122a 0.0450 1.44
110a -6.9147 122a 0.0450 1.67

64 singlet∆E (eV): 6.12Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 113a -1.4595 8.32
103a -8.6277 114a -1.2880 2.68
105a -7.8027 116a -1.0069 1.41
105a -7.8027 118a -0.7918 2.36
106a -7.6769 119a -0.7236 4.62
106a -7.6769 120a -0.6067 2.31
107a -7.4535 118a -0.7918 8.82
107a -7.4535 119a -0.7236 30.57
107a -7.4535 120a -0.6067 12.31
109a -6.9430 121a -0.0117 2.28

65 singlet∆E (eV): 6.14Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 1.37
103a -8.6277 113a -1.4595 21.74
103a -8.6277 114a -1.2880 6.75
105a -7.8027 115a -1.1630 1.39
105a -7.8027 116a -1.0069 4
106a -7.6769 117a -0.8667 3.81
107a -7.4535 119a -0.7236 4.97
108a -7.1753 120a -0.6067 7.1
108a -7.1753 121a -0.0117 3.41
108a -7.1753 122a 0.0450 1.81

66 singlet∆E (eV): 6.14Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 1.01
103a -8.6277 113a -1.4595 9.52
103a -8.6277 114a -1.2880 2.98
104a -8.5914 113a -1.4595 1.69
104a -8.5914 114a -1.2880 1.48
105a -7.8027 115a -1.1630 1.53
106a -7.6769 118a -0.7918 1.31
107a -7.4535 118a -0.7918 2.38
108a -7.1753 120a -0.6067 14.05
108a -7.1753 121a -0.0117 8.33

67 singlet∆E (eV): 6.15Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 1.64
102a -8.8563 113a -1.4595 1.37
103a -8.6277 113a -1.4595 5.41
103a -8.6277 114a -1.2880 1.86
104a -8.5914 113a -1.4595 1.34
105a -7.8027 115a -1.1630 2.67
105a -7.8027 116a -1.0069 5.19
105a -7.8027 117a -0.8667 1.36
106a -7.6769 117a -0.8667 1.22
109a -6.9430 118a -0.7918 1.39

68 singlet∆E (eV): 6.17Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 1.9
104a -8.5914 113a -1.4595 45.15
104a -8.5914 114a -1.2880 25.74
104a -8.5914 115a -1.1630 3.34
105a -7.8027 115a -1.1630 1.2
105a -7.8027 117a -0.8667 7.4
106a -7.6769 116a -1.0069 1.34
107a -7.4535 117a -0.8667 1.57
109a -6.9430 121a -0.0117 1.17

69 singlet∆E (eV): 6.19Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 1.15
103a -8.6277 113a -1.4595 1.61
104a -8.5914 113a -1.4595 6.25
104a -8.5914 114a -1.2880 2.74
105a -7.8027 117a -0.8667 67.04
105a -7.8027 118a -0.7918 3.44
106a -7.6769 118a -0.7918 2
107a -7.4535 117a -0.8667 1.03
107a -7.4535 119a -0.7236 2.07
110a -6.9147 117a -0.8667 2.32

70 singlet∆E (eV): 6.21Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 120a -0.6067 4.23
108a -7.1753 121a -0.0117 8.03
108a -7.1753 122a 0.0450 3.72
108a -7.1753 123a 0.1758 2.55
110a -6.9147 121a -0.0117 3.95
110a -6.9147 122a 0.0450 5.12
112a -6.4373 123a 0.1758 1.62
112a -6.4373 124a 0.2608 1.26
112a -6.4373 125a 0.4125 15.49
112a -6.4373 126a 0.4862 22.27

71 singlet∆E (eV): 6.26Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 117a -0.8667 2.25
105a -7.8027 118a -0.7918 12.44
105a -7.8027 119a -0.7236 6.09
106a -7.6769 118a -0.7918 2.42
107a -7.4535 120a -0.6067 1.93
107a -7.4535 121a -0.0117 1.17
108a -7.1753 121a -0.0117 1.17
109a -6.9430 121a -0.0117 3.68
110a -6.9147 121a -0.0117 19.69
110a -6.9147 123a 0.1758 3.11

72 singlet∆E (eV): 6.29Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 118a -0.7918 21.11
105a -7.8027 119a -0.7236 1.62
105a -7.8027 120a -0.6067 2.21
106a -7.6769 117a -0.8667 2.43
106a -7.6769 118a -0.7918 10.21
106a -7.6769 119a -0.7236 19.55
106a -7.6769 120a -0.6067 5.47
106a -7.6769 121a -0.0117 4.28
106a -7.6769 122a 0.0450 2.98
106a -7.6769 123a 0.1758 1.08

73 singlet∆E (eV): 6.30Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 118a -0.7918 23.22
105a -7.8027 119a -0.7236 15.86
106a -7.6769 117a -0.8667 2.81
106a -7.6769 118a -0.7918 10.47
106a -7.6769 119a -0.7236 4.24
107a -7.4535 118a -0.7918 2.17
107a -7.4535 120a -0.6067 4.52
108a -7.1753 121a -0.0117 1.21
109a -6.9430 121a -0.0117 1.59
110a -6.9147 118a -0.7918 1.4

74 singlet∆E (eV): 6.34Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 119a -0.7236 23.64
106a -7.6769 118a -0.7918 13.44
106a -7.6769 119a -0.7236 17.2
106a -7.6769 120a -0.6067 2.34
106a -7.6769 121a -0.0117 1.35
106a -7.6769 123a 0.1758 1.65
107a -7.4535 120a -0.6067 14.93
108a -7.1753 123a 0.1758 1.58
109a -6.9430 121a -0.0117 2.68
109a -6.9430 122a 0.0450 1.04

75 singlet∆E (eV): 6.36Osc. strength : 2.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 118a -0.7918 3.15
105a -7.8027 119a -0.7236 6.94
105a -7.8027 120a -0.6067 1.84
106a -7.6769 118a -0.7918 1.36
106a -7.6769 120a -0.6067 7.83
106a -7.6769 123a 0.1758 1.11
107a -7.4535 118a -0.7918 1.25
107a -7.4535 121a -0.0117 3.24
107a -7.4535 123a 0.1758 2.22
108a -7.1753 122a 0.0450 2.77

76 singlet∆E (eV): 6.36Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 119a -0.7236 4.14
106a -7.6769 118a -0.7918 1.08
106a -7.6769 120a -0.6067 1.02
107a -7.4535 120a -0.6067 1.6
109a -6.9430 121a -0.0117 16.32
109a -6.9430 122a 0.0450 33.55
109a -6.9430 123a 0.1758 1.11
109a -6.9430 126a 0.4862 5.51
109a -6.9430 128a 0.6416 1.37
110a -6.9147 122a 0.0450 13.14

77 singlet∆E (eV): 6.38Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 120a -0.6067 1.06
106a -7.6769 118a -0.7918 1.29
106a -7.6769 120a -0.6067 11.49
106a -7.6769 121a -0.0117 1.21
106a -7.6769 122a 0.0450 1.14
106a -7.6769 123a 0.1758 1.44
107a -7.4535 118a -0.7918 1.82
107a -7.4535 121a -0.0117 1.4
108a -7.1753 123a 0.1758 1.86
109a -6.9430 122a 0.0450 10.52

78 singlet∆E (eV): 6.39Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 122a 0.0450 5.65
108a -7.1753 123a 0.1758 5.51
108a -7.1753 124a 0.2608 2.73
109a -6.9430 121a -0.0117 1.9
109a -6.9430 122a 0.0450 1.8
110a -6.9147 122a 0.0450 3.29
111a -6.8531 123a 0.1758 23.14
111a -6.8531 125a 0.4125 1.05
112a -6.4373 125a 0.4125 1.55
112a -6.4373 126a 0.4862 21.95

79 singlet∆E (eV): 6.41Osc. strength : 7.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 118a -0.7918 1.76
105a -7.8027 119a -0.7236 8.78
105a -7.8027 120a -0.6067 1.52
106a -7.6769 120a -0.6067 4.78
107a -7.4535 119a -0.7236 1.78
107a -7.4535 120a -0.6067 3.19
108a -7.1753 123a 0.1758 9.91
108a -7.1753 124a 0.2608 1.6
109a -6.9430 122a 0.0450 3.23
110a -6.9147 123a 0.1758 3.74

80 singlet∆E (eV): 6.41Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 1.4
105a -7.8027 119a -0.7236 3.89
105a -7.8027 120a -0.6067 2.3
106a -7.6769 120a -0.6067 6.88
107a -7.4535 119a -0.7236 1.8
108a -7.1753 121a -0.0117 2.12
109a -6.9430 121a -0.0117 1.16
109a -6.9430 122a 0.0450 3.27
110a -6.9147 121a -0.0117 2
110a -6.9147 123a 0.1758 8.75

81 singlet∆E (eV): 6.43Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 120a -0.6067 3.4
110a -6.9147 121a -0.0117 7.38
110a -6.9147 122a 0.0450 15.73
110a -6.9147 124a 0.2608 2.62
111a -6.8531 121a -0.0117 22.65
111a -6.8531 122a 0.0450 1.55
111a -6.8531 123a 0.1758 16.91
111a -6.8531 124a 0.2608 4.75
111a -6.8531 125a 0.4125 2.7
112a -6.4373 126a 0.4862 9.84

82 singlet∆E (eV): 6.45Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 120a -0.6067 3.87
108a -7.1753 121a -0.0117 3.72
108a -7.1753 122a 0.0450 14.71
108a -7.1753 123a 0.1758 6.02
108a -7.1753 124a 0.2608 1.95
110a -6.9147 122a 0.0450 6.24
110a -6.9147 123a 0.1758 14.37
110a -6.9147 124a 0.2608 3.07
111a -6.8531 121a -0.0117 6.64
111a -6.8531 123a 0.1758 3.2

83 singlet∆E (eV): 6.48Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 4.15
104a -8.5914 113a -1.4595 20.69
104a -8.5914 114a -1.2880 44.87
104a -8.5914 116a -1.0069 16.48
112a -6.4373 128a 0.6416 1.58

84 singlet∆E (eV): 6.49Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 1.69
105a -7.8027 119a -0.7236 3.23
105a -7.8027 120a -0.6067 35.53
106a -7.6769 119a -0.7236 6.69
106a -7.6769 121a -0.0117 2.41
106a -7.6769 122a 0.0450 1.56
106a -7.6769 123a 0.1758 2.27
107a -7.4535 118a -0.7918 1.14
107a -7.4535 120a -0.6067 3.35
107a -7.4535 121a -0.0117 6.49

85 singlet∆E (eV): 6.51Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 10.08
104a -8.5914 113a -1.4595 1.54
104a -8.5914 114a -1.2880 3.13
104a -8.5914 116a -1.0069 1.42
105a -7.8027 118a -0.7918 3.16
105a -7.8027 120a -0.6067 20.72
106a -7.6769 118a -0.7918 3.25
107a -7.4535 119a -0.7236 1.08
108a -7.1753 122a 0.0450 1.1
109a -6.9430 122a 0.0450 1.45

86 singlet∆E (eV): 6.53Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 3.21
105a -7.8027 119a -0.7236 1.9
106a -7.6769 118a -0.7918 1.38
106a -7.6769 119a -0.7236 2.89
106a -7.6769 120a -0.6067 1.92
106a -7.6769 121a -0.0117 1.14
107a -7.4535 122a 0.0450 1.87
108a -7.1753 121a -0.0117 4.58
109a -6.9430 124a 0.2608 2.26
110a -6.9147 122a 0.0450 1.08

87 singlet∆E (eV): 6.55Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 4.91
106a -7.6769 119a -0.7236 1.19
107a -7.4535 122a 0.0450 1.68
108a -7.1753 122a 0.0450 2
108a -7.1753 123a 0.1758 1.11
109a -6.9430 123a 0.1758 3.09
109a -6.9430 124a 0.2608 2.84
110a -6.9147 122a 0.0450 2.6
110a -6.9147 124a 0.2608 9.15
110a -6.9147 125a 0.4125 5.34

88 singlet∆E (eV): 6.55Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 7.24
104a -8.5914 113a -1.4595 1.34
104a -8.5914 114a -1.2880 1.93
104a -8.5914 117a -0.8667 2.11
105a -7.8027 118a -0.7918 2.78
105a -7.8027 120a -0.6067 7.74
106a -7.6769 118a -0.7918 4.55
106a -7.6769 119a -0.7236 6.96
106a -7.6769 120a -0.6067 2.03
106a -7.6769 121a -0.0117 1.06

89 singlet∆E (eV): 6.56Osc. strength : 6.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 120a -0.6067 2.19
106a -7.6769 120a -0.6067 1.88
108a -7.1753 121a -0.0117 1.1
108a -7.1753 122a 0.0450 13.36
108a -7.1753 123a 0.1758 6.17
108a -7.1753 124a 0.2608 1.3
109a -6.9430 122a 0.0450 1.23
109a -6.9430 123a 0.1758 8.84
109a -6.9430 124a 0.2608 3.58
109a -6.9430 125a 0.4125 3.09

90 singlet∆E (eV): 6.58Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 1.34
103a -8.6277 113a -1.4595 1.52
103a -8.6277 114a -1.2880 4.23
103a -8.6277 116a -1.0069 1.41
106a -7.6769 118a -0.7918 1.35
106a -7.6769 119a -0.7236 2.56
108a -7.1753 122a 0.0450 2.64
109a -6.9430 123a 0.1758 3.05
109a -6.9430 124a 0.2608 5.06
109a -6.9430 126a 0.4862 1.65

91 singlet∆E (eV): 6.58Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 17.73
103a -8.6277 113a -1.4595 2.95
103a -8.6277 114a -1.2880 15.49
103a -8.6277 115a -1.1630 1.06
103a -8.6277 116a -1.0069 6.06
105a -7.8027 116a -1.0069 1.47
108a -7.1753 121a -0.0117 2.37
108a -7.1753 122a 0.0450 2.91
109a -6.9430 121a -0.0117 1.83
109a -6.9430 122a 0.0450 1.54

92 singlet∆E (eV): 6.58Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 6.13
103a -8.6277 113a -1.4595 10.82
103a -8.6277 114a -1.2880 31.97
103a -8.6277 115a -1.1630 1.63
103a -8.6277 116a -1.0069 11.02
103a -8.6277 117a -0.8667 2.76
106a -7.6769 119a -0.7236 1.03
106a -7.6769 120a -0.6067 1.29
109a -6.9430 124a 0.2608 1.05
110a -6.9147 124a 0.2608 1.34

93 singlet∆E (eV): 6.60Osc. strength : 2.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 1.68
105a -7.8027 117a -0.8667 1.38
106a -7.6769 116a -1.0069 1.97
106a -7.6769 117a -0.8667 6.12
106a -7.6769 118a -0.7918 3.29
107a -7.4535 117a -0.8667 1.11
107a -7.4535 121a -0.0117 1.58
107a -7.4535 122a 0.0450 1.84
108a -7.1753 118a -0.7918 1.38
108a -7.1753 119a -0.7236 1.36

94 singlet∆E (eV): 6.60Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 2.89
105a -7.8027 120a -0.6067 2.42
106a -7.6769 117a -0.8667 2.01
106a -7.6769 118a -0.7918 1.35
106a -7.6769 120a -0.6067 7.12
106a -7.6769 121a -0.0117 2.69
106a -7.6769 122a 0.0450 1.9
107a -7.4535 121a -0.0117 4.01
108a -7.1753 121a -0.0117 19.34
108a -7.1753 122a 0.0450 6.91

95 singlet∆E (eV): 6.63Osc. strength : 2.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 117a -0.8667 1.59
102a -8.8563 113a -1.4595 2.28
103a -8.6277 114a -1.2880 1.8
104a -8.5914 114a -1.2880 1.17
104a -8.5914 118a -0.7918 1.22
105a -7.8027 116a -1.0069 1.11
106a -7.6769 116a -1.0069 3.6
106a -7.6769 117a -0.8667 12.69
106a -7.6769 118a -0.7918 3.95
106a -7.6769 120a -0.6067 9.77

96 singlet∆E (eV): 6.67Osc. strength : 8.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 2.51
108a -7.1753 121a -0.0117 3.92
108a -7.1753 122a 0.0450 3.7
110a -6.9147 124a 0.2608 1.29
110a -6.9147 125a 0.4125 7.91
111a -6.8531 121a -0.0117 3.31
111a -6.8531 122a 0.0450 3.28
111a -6.8531 125a 0.4125 34.54
111a -6.8531 126a 0.4862 6.67
111a -6.8531 127a 0.6135 1.6

97 singlet∆E (eV): 6.67Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.5914 117a -0.8667 1.25
105a -7.8027 120a -0.6067 1.77
106a -7.6769 120a -0.6067 1.7
107a -7.4535 122a 0.0450 3.33
107a -7.4535 123a 0.1758 1.19
107a -7.4535 124a 0.2608 1.38
107a -7.4535 132a 1.0497 1.53
110a -6.9147 126a 0.4862 2.97
110a -6.9147 129a 0.8906 1.09
110a -6.9147 131a 1.0136 5.96

98 singlet∆E (eV): 6.69Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 113a -1.4595 1.18
104a -8.5914 116a -1.0069 1.13
104a -8.5914 117a -0.8667 1.54
106a -7.6769 117a -0.8667 1.59
106a -7.6769 120a -0.6067 1.04
108a -7.1753 121a -0.0117 1.65
109a -6.9430 123a 0.1758 18
109a -6.9430 124a 0.2608 8.53
109a -6.9430 125a 0.4125 1.65
109a -6.9430 127a 0.6135 12.84

99 singlet∆E (eV): 6.70Osc. strength : 1.71E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.5914 116a -1.0069 3.15
104a -8.5914 117a -0.8667 5.33
104a -8.5914 118a -0.7918 1.28
105a -7.8027 120a -0.6067 1.84
106a -7.6769 117a -0.8667 2.91
106a -7.6769 119a -0.7236 1.75
106a -7.6769 120a -0.6067 7.02
106a -7.6769 121a -0.0117 2.71
106a -7.6769 122a 0.0450 2.24
107a -7.4535 121a -0.0117 1.32

100 singlet∆E (eV): 6.71Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.5914 116a -1.0069 2.06
104a -8.5914 117a -0.8667 1.17
107a -7.4535 121a -0.0117 2.78
108a -7.1753 121a -0.0117 1.51
108a -7.1753 124a 0.2608 2.88
108a -7.1753 125a 0.4125 1.02
109a -6.9430 125a 0.4125 6.05
109a -6.9430 127a 0.6135 1.11
109a -6.9430 129a 0.8906 2.13
109a -6.9430 131a 1.0136 4.25

101 singlet∆E (eV): 6.72Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 121a -0.0117 1.08
107a -7.4535 121a -0.0117 3.11
108a -7.1753 122a 0.0450 3.18
108a -7.1753 123a 0.1758 2.92
108a -7.1753 124a 0.2608 1.1
108a -7.1753 125a 0.4125 1.94
110a -6.9147 123a 0.1758 2.18
110a -6.9147 124a 0.2608 4.87
110a -6.9147 126a 0.4862 5.67
110a -6.9147 131a 1.0136 1.89

102 singlet∆E (eV): 6.72Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -6.9430 121a -0.0117 3.6
109a -6.9430 122a 0.0450 2.8
109a -6.9430 123a 0.1758 25.27
109a -6.9430 124a 0.2608 5.58
109a -6.9430 125a 0.4125 17.91
109a -6.9430 126a 0.4862 2.82
109a -6.9430 129a 0.8906 3.25
109a -6.9430 131a 1.0136 8.84
109a -6.9430 132a 1.0497 2.7
110a -6.9147 125a 0.4125 3.76

103 singlet∆E (eV): 6.73Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 117a -0.8667 1.07
107a -7.4535 121a -0.0117 1.75
108a -7.1753 125a 0.4125 1.18
108a -7.1753 126a 0.4862 1.21
109a -6.9430 123a 0.1758 2.27
109a -6.9430 124a 0.2608 1.04
109a -6.9430 125a 0.4125 1.29
109a -6.9430 127a 0.6135 1.06
109a -6.9430 129a 0.8906 1.42
109a -6.9430 131a 1.0136 1.3

104 singlet∆E (eV): 6.73Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.5914 113a -1.4595 10.68
104a -8.5914 115a -1.1630 45.89
104a -8.5914 116a -1.0069 29.41
104a -8.5914 117a -0.8667 3.41

105 singlet∆E (eV): 6.75Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -7.4535 121a -0.0117 1.51
107a -7.4535 122a 0.0450 1.62
108a -7.1753 122a 0.0450 3.29
108a -7.1753 123a 0.1758 13.16
108a -7.1753 124a 0.2608 3.67
108a -7.1753 125a 0.4125 7.52
108a -7.1753 126a 0.4862 4.76
108a -7.1753 128a 0.6416 1.02
109a -6.9430 123a 0.1758 1.2
109a -6.9430 125a 0.4125 2.32

106 singlet∆E (eV): 6.78Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 115a -1.1630 1.15
109a -6.9430 121a -0.0117 1.66
109a -6.9430 122a 0.0450 6.69
109a -6.9430 123a 0.1758 3.27
109a -6.9430 124a 0.2608 19.55
109a -6.9430 125a 0.4125 18.61
109a -6.9430 126a 0.4862 7.59
109a -6.9430 127a 0.6135 4.25
109a -6.9430 129a 0.8906 3.21
109a -6.9430 131a 1.0136 4.21

107 singlet∆E (eV): 6.79Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 113a -1.4595 4.66
103a -8.6277 114a -1.2880 2.34
103a -8.6277 115a -1.1630 43.86
103a -8.6277 116a -1.0069 39.18
103a -8.6277 117a -0.8667 3.28

108 singlet∆E (eV): 6.80Osc. strength : 1.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 114a -1.2880 43.49
102a -8.8563 115a -1.1630 12.55
104a -8.5914 117a -0.8667 2.91
107a -7.4535 121a -0.0117 1.22
107a -7.4535 122a 0.0450 1.65
107a -7.4535 124a 0.2608 1.9
108a -7.1753 123a 0.1758 1.89
108a -7.1753 124a 0.2608 2.32
109a -6.9430 131a 1.0136 2.31
109a -6.9430 132a 1.0497 1.34

109 singlet∆E (eV): 6.81Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 114a -1.2880 1.2
104a -8.5914 117a -0.8667 8.47
105a -7.8027 121a -0.0117 3.86
106a -7.6769 121a -0.0117 1.84
107a -7.4535 121a -0.0117 22.28
107a -7.4535 122a 0.0450 3.96
107a -7.4535 123a 0.1758 1.62
109a -6.9430 125a 0.4125 1.03
110a -6.9147 125a 0.4125 9.02
111a -6.8531 126a 0.4862 1.85

110 singlet∆E (eV): 6.82Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.5914 117a -0.8667 3
105a -7.8027 121a -0.0117 1.35
107a -7.4535 123a 0.1758 6.1
108a -7.1753 123a 0.1758 1.72
108a -7.1753 124a 0.2608 10.68
108a -7.1753 128a 0.6416 4.88
109a -6.9430 131a 1.0136 1.69
110a -6.9147 128a 0.6416 3.11
111a -6.8531 125a 0.4125 4.37
111a -6.8531 126a 0.4862 7

111 singlet∆E (eV): 6.82Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.5914 116a -1.0069 1.38
104a -8.5914 117a -0.8667 8.3
105a -7.8027 121a -0.0117 2.05
106a -7.6769 121a -0.0117 1.35
106a -7.6769 122a 0.0450 1.44
106a -7.6769 124a 0.2608 2.22
107a -7.4535 122a 0.0450 14.37
107a -7.4535 123a 0.1758 7.88
108a -7.1753 125a 0.4125 2.02
108a -7.1753 126a 0.4862 2.4

112 singlet∆E (eV): 6.82Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 114a -1.2880 11.51
102a -8.8563 115a -1.1630 3.39
104a -8.5914 116a -1.0069 3.89
104a -8.5914 117a -0.8667 21.38
105a -7.8027 121a -0.0117 1.72
106a -7.6769 119a -0.7236 1.25
106a -7.6769 121a -0.0117 1.47
107a -7.4535 121a -0.0117 9.48
108a -7.1753 123a 0.1758 1.67
109a -6.9430 126a 0.4862 1.05

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 114a -1.2880 2.82
104a -8.5914 116a -1.0069 2.48
104a -8.5914 117a -0.8667 17.92
106a -7.6769 119a -0.7236 2.34
106a -7.6769 120a -0.6067 1.73
106a -7.6769 123a 0.1758 1.21
106a -7.6769 124a 0.2608 1.2
107a -7.4535 122a 0.0450 5.51
107a -7.4535 123a 0.1758 2.41
108a -7.1753 117a -0.8667 1.26

114 singlet∆E (eV): 6.86Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 1.2
102a -8.8563 114a -1.2880 2.41
102a -8.8563 115a -1.1630 2.45
104a -8.5914 118a -0.7918 1.52
105a -7.8027 121a -0.0117 2.89
106a -7.6769 122a 0.0450 7.14
106a -7.6769 123a 0.1758 4.41
107a -7.4535 124a 0.2608 6.75
108a -7.1753 123a 0.1758 2.06
108a -7.1753 124a 0.2608 19.22

115 singlet∆E (eV): 6.87Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 115a -1.1630 1.21
105a -7.8027 121a -0.0117 6.58
105a -7.8027 122a 0.0450 2.31
106a -7.6769 122a 0.0450 3.4
106a -7.6769 123a 0.1758 3.6
107a -7.4535 121a -0.0117 1.83
107a -7.4535 123a 0.1758 4.67
107a -7.4535 124a 0.2608 10.46
108a -7.1753 123a 0.1758 1.38
108a -7.1753 124a 0.2608 7.18

116 singlet∆E (eV): 6.88Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 126a 0.4862 1.76
109a -6.9430 122a 0.0450 2.23
109a -6.9430 124a 0.2608 1.2
109a -6.9430 125a 0.4125 12.48
109a -6.9430 126a 0.4862 12.2
109a -6.9430 127a 0.6135 24.15
109a -6.9430 128a 0.6416 1.51
109a -6.9430 130a 0.9326 1.24
109a -6.9430 131a 1.0136 8.84
109a -6.9430 132a 1.0497 7.72

117 singlet∆E (eV): 6.91Osc. strength : 7.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 9.15
102a -8.8563 115a -1.1630 3.11
103a -8.6277 117a -0.8667 1.93
104a -8.5914 118a -0.7918 21.28
104a -8.5914 119a -0.7236 16.31
106a -7.6769 117a -0.8667 1.17
107a -7.4535 122a 0.0450 1.61
108a -7.1753 125a 0.4125 2.74
108a -7.1753 126a 0.4862 1.12
108a -7.1753 128a 0.6416 3.91

118 singlet∆E (eV): 6.92Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 121a -0.0117 1.64
106a -7.6769 122a 0.0450 2.08
106a -7.6769 123a 0.1758 1.66
107a -7.4535 122a 0.0450 1.49
107a -7.4535 123a 0.1758 3.79
107a -7.4535 124a 0.2608 2.56
107a -7.4535 125a 0.4125 1.29
108a -7.1753 124a 0.2608 5.53
108a -7.1753 125a 0.4125 1.71
108a -7.1753 128a 0.6416 5.63

119 singlet∆E (eV): 6.92Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -8.5914 118a -0.7918 1.79
108a -7.1753 124a 0.2608 1.41
108a -7.1753 125a 0.4125 8.9
108a -7.1753 126a 0.4862 3.91
110a -6.9147 126a 0.4862 8.22
110a -6.9147 127a 0.6135 6.49
111a -6.8531 124a 0.2608 1.74
111a -6.8531 125a 0.4125 7.38
111a -6.8531 126a 0.4862 36.62
111a -6.8531 127a 0.6135 9.84

120 singlet∆E (eV): 6.93Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 114a -1.2880 1.67
102a -8.8563 114a -1.2880 1.03
104a -8.5914 118a -0.7918 13.17
104a -8.5914 119a -0.7236 8.51
106a -7.6769 121a -0.0117 4.59
106a -7.6769 123a 0.1758 6.35
106a -7.6769 124a 0.2608 1.22
107a -7.4535 121a -0.0117 3.83
107a -7.4535 122a 0.0450 10.62
108a -7.1753 125a 0.4125 3.95

121 singlet∆E (eV): 6.94Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 113a -1.4595 6.49
100a -9.1334 114a -1.2880 21.2
100a -9.1334 116a -1.0069 1.02
100a -9.1334 117a -0.8667 4.41
100a -9.1334 118a -0.7918 12.14
100a -9.1334 119a -0.7236 13.42
100a -9.1334 120a -0.6067 1.89
101a -9.0594 113a -1.4595 9.01
103a -8.6277 117a -0.8667 1.58
106a -7.6769 123a 0.1758 2.98

122 singlet∆E (eV): 6.96Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 113a -1.4595 4.21
100a -9.1334 114a -1.2880 4.28
100a -9.1334 118a -0.7918 4.51
100a -9.1334 119a -0.7236 3.16
101a -9.0594 113a -1.4595 6.85
101a -9.0594 114a -1.2880 10.61
102a -8.8563 113a -1.4595 1.73
102a -8.8563 114a -1.2880 1.36
103a -8.6277 117a -0.8667 1.19
104a -8.5914 118a -0.7918 1.35

123 singlet∆E (eV): 6.96Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 113a -1.4595 3.77
102a -8.8563 115a -1.1630 2.52
102a -8.8563 116a -1.0069 1.21
105a -7.8027 122a 0.0450 1.47
106a -7.6769 121a -0.0117 4.3
106a -7.6769 122a 0.0450 4.77
107a -7.4535 122a 0.0450 11.99
107a -7.4535 123a 0.1758 14.9
108a -7.1753 124a 0.2608 2.32
108a -7.1753 125a 0.4125 2.81

124 singlet∆E (eV): 6.97Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 113a -1.4595 1.07
100a -9.1334 116a -1.0069 1.13
100a -9.1334 117a -0.8667 1.36
101a -9.0594 113a -1.4595 11.88
101a -9.0594 114a -1.2880 8.67
102a -8.8563 113a -1.4595 2
102a -8.8563 115a -1.1630 4.34
102a -8.8563 116a -1.0069 1.46
103a -8.6277 117a -0.8667 2.8
106a -7.6769 122a 0.0450 1.28

125 singlet∆E (eV): 6.98Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 116a -1.0069 3.92
100a -9.1334 117a -0.8667 5.13
100a -9.1334 118a -0.7918 1.14
102a -8.8563 114a -1.2880 1.03
102a -8.8563 115a -1.1630 1.7
102a -8.8563 116a -1.0069 1.25
103a -8.6277 116a -1.0069 1.33
103a -8.6277 117a -0.8667 9.14
106a -7.6769 122a 0.0450 4.27
107a -7.4535 121a -0.0117 1.41

126 singlet∆E (eV): 6.99Osc. strength : 5.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 1.16
99a -9.4010 114a -1.2880 1.26
99a -9.4010 116a -1.0069 3.09
100a -9.1334 113a -1.4595 1.42
100a -9.1334 115a -1.1630 1.49
100a -9.1334 116a -1.0069 17.32
100a -9.1334 117a -0.8667 18.72
100a -9.1334 119a -0.7236 1.18
101a -9.0594 113a -1.4595 6.69
102a -8.8563 116a -1.0069 1.72

127 singlet∆E (eV): 7.00Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 114a -1.2880 1.91
99a -9.4010 116a -1.0069 1.07
100a -9.1334 116a -1.0069 5.33
100a -9.1334 117a -0.8667 3.07
101a -9.0594 113a -1.4595 1.48
101a -9.0594 114a -1.2880 1.6
102a -8.8563 114a -1.2880 4.57
102a -8.8563 115a -1.1630 21.76
103a -8.6277 116a -1.0069 1.66
103a -8.6277 117a -0.8667 12.96

128 singlet∆E (eV): 7.02Osc. strength : 7.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 114a -1.2880 3.69
102a -8.8563 115a -1.1630 2.07
103a -8.6277 116a -1.0069 1.66
103a -8.6277 117a -0.8667 9.77
104a -8.5914 119a -0.7236 2.44
105a -7.8027 121a -0.0117 2.14
105a -7.8027 122a 0.0450 5.06
105a -7.8027 123a 0.1758 1.29
106a -7.6769 122a 0.0450 1.7
106a -7.6769 123a 0.1758 2.92

129 singlet∆E (eV): 7.02Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 114a -1.2880 2.56
100a -9.1334 119a -0.7236 1.04
101a -9.0594 113a -1.4595 8.17
101a -9.0594 114a -1.2880 41.55
101a -9.0594 115a -1.1630 4.94
102a -8.8563 115a -1.1630 2.41
102a -8.8563 116a -1.0069 1.21
103a -8.6277 117a -0.8667 5.39
104a -8.5914 118a -0.7918 1.37
108a -7.1753 125a 0.4125 1.64

130 singlet∆E (eV): 7.03Osc. strength : 7.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 114a -1.2880 3.48
103a -8.6277 117a -0.8667 1.35
103a -8.6277 118a -0.7918 1.93
105a -7.8027 122a 0.0450 3.93
105a -7.8027 123a 0.1758 1.96
106a -7.6769 123a 0.1758 6.78
107a -7.4535 123a 0.1758 2.09
107a -7.4535 125a 0.4125 3.42
107a -7.4535 126a 0.4862 3.41
107a -7.4535 127a 0.6135 1.41

131 singlet∆E (eV): 7.04Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 116a -1.0069 1.18
100a -9.1334 117a -0.8667 2.11
101a -9.0594 115a -1.1630 1.3
102a -8.8563 115a -1.1630 8.35
103a -8.6277 116a -1.0069 1.18
103a -8.6277 117a -0.8667 5.27
104a -8.5914 118a -0.7918 3.05
105a -7.8027 121a -0.0117 4.78
106a -7.6769 121a -0.0117 4.8
107a -7.4535 124a 0.2608 3.68

132 singlet∆E (eV): 7.05Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 113a -1.4595 1.69
100a -9.1334 116a -1.0069 2.32
100a -9.1334 117a -0.8667 4.11
101a -9.0594 114a -1.2880 1.48
102a -8.8563 115a -1.1630 4.17
103a -8.6277 116a -1.0069 2.55
103a -8.6277 117a -0.8667 9.43
104a -8.5914 118a -0.7918 2.15
105a -7.8027 121a -0.0117 2.9
106a -7.6769 121a -0.0117 2.63

133 singlet∆E (eV): 7.06Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 116a -1.0069 1.16
100a -9.1334 117a -0.8667 1.52
101a -9.0594 114a -1.2880 1.33
103a -8.6277 116a -1.0069 2.83
103a -8.6277 117a -0.8667 8.55
103a -8.6277 118a -0.7918 43.36
104a -8.5914 118a -0.7918 2.2
104a -8.5914 119a -0.7236 4.87
106a -7.6769 121a -0.0117 5.89
107a -7.4535 125a 0.4125 2.32

134 singlet∆E (eV): 7.07Osc. strength : 8.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 115a -1.1630 3.16
103a -8.6277 117a -0.8667 1.61
103a -8.6277 118a -0.7918 23.29
103a -8.6277 119a -0.7236 1.17
106a -7.6769 121a -0.0117 3.24
107a -7.4535 122a 0.0450 1.08
107a -7.4535 125a 0.4125 2.77
108a -7.1753 125a 0.4125 2.06
108a -7.1753 126a 0.4862 2.2
108a -7.1753 127a 0.6135 1.02

135 singlet∆E (eV): 7.09Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 1.2
99a -9.4010 114a -1.2880 1.92
103a -8.6277 117a -0.8667 1.85
105a -7.8027 121a -0.0117 5.7
105a -7.8027 122a 0.0450 10.48
106a -7.6769 121a -0.0117 1.43
106a -7.6769 123a 0.1758 1.78
107a -7.4535 124a 0.2608 5
107a -7.4535 125a 0.4125 1.01
107a -7.4535 126a 0.4862 4.35

136 singlet∆E (eV): 7.10Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 114a -1.2880 1.12
101a -9.0594 115a -1.1630 3.73
102a -8.8563 118a -0.7918 2.02
103a -8.6277 118a -0.7918 3.71
104a -8.5914 118a -0.7918 14.72
104a -8.5914 119a -0.7236 22.5
105a -7.8027 121a -0.0117 6.75
105a -7.8027 122a 0.0450 2.8
106a -7.6769 121a -0.0117 1.17
106a -7.6769 122a 0.0450 3.76

137 singlet∆E (eV): 7.10Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 1.54
99a -9.4010 114a -1.2880 2
101a -9.0594 115a -1.1630 1.1
103a -8.6277 118a -0.7918 6.42
104a -8.5914 118a -0.7918 3.21
104a -8.5914 119a -0.7236 4.35
105a -7.8027 122a 0.0450 1.09
106a -7.6769 122a 0.0450 1.29
106a -7.6769 123a 0.1758 1.02
107a -7.4535 124a 0.2608 6.46

138 singlet∆E (eV): 7.11Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 8.23
99a -9.4010 114a -1.2880 3.52
99a -9.4010 115a -1.1630 1.3
100a -9.1334 113a -1.4595 6.13
100a -9.1334 115a -1.1630 1.17
100a -9.1334 118a -0.7918 1.71
100a -9.1334 119a -0.7236 1.34
101a -9.0594 115a -1.1630 2.12
102a -8.8563 116a -1.0069 43.36
103a -8.6277 117a -0.8667 1.69

139 singlet∆E (eV): 7.11Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 116a -1.0069 2.26
102a -8.8563 118a -0.7918 2.1
102a -8.8563 119a -0.7236 1.57
103a -8.6277 119a -0.7236 1.18
104a -8.5914 118a -0.7918 7.72
104a -8.5914 119a -0.7236 21.78
105a -7.8027 121a -0.0117 5.1
105a -7.8027 124a 0.2608 1.25
106a -7.6769 121a -0.0117 14.65
106a -7.6769 122a 0.0450 8.42

140 singlet∆E (eV): 7.12Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 8.01
99a -9.4010 114a -1.2880 8.38
100a -9.1334 113a -1.4595 1.99
100a -9.1334 117a -0.8667 2.16
100a -9.1334 118a -0.7918 3.21
100a -9.1334 119a -0.7236 1.05
102a -8.8563 116a -1.0069 1.83
104a -8.5914 118a -0.7918 1.52
104a -8.5914 119a -0.7236 1.32
105a -7.8027 122a 0.0450 1.74

141 singlet∆E (eV): 7.14Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 5.47
99a -9.4010 114a -1.2880 3.84
99a -9.4010 116a -1.0069 1.72
99a -9.4010 117a -0.8667 3.7
100a -9.1334 113a -1.4595 4.4
101a -9.0594 114a -1.2880 1.17
101a -9.0594 116a -1.0069 1.26
101a -9.0594 120a -0.6067 1.86
102a -8.8563 116a -1.0069 13.4
102a -8.8563 117a -0.8667 1.49

142 singlet∆E (eV): 7.14Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 2.15
99a -9.4010 114a -1.2880 1.01
100a -9.1334 113a -1.4595 1.88
102a -8.8563 116a -1.0069 1.31
105a -7.8027 121a -0.0117 5.86
105a -7.8027 122a 0.0450 1.86
106a -7.6769 122a 0.0450 1.74
108a -7.1753 128a 0.6416 3.31
110a -6.9147 131a 1.0136 2.65
110a -6.9147 132a 1.0497 3.07

143 singlet∆E (eV): 7.15Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 116a -1.0069 1.06
99a -9.4010 117a -0.8667 2.21
101a -9.0594 114a -1.2880 1.99
101a -9.0594 115a -1.1630 16.27
101a -9.0594 120a -0.6067 1.24
102a -8.8563 115a -1.1630 1.1
102a -8.8563 116a -1.0069 10.45
102a -8.8563 117a -0.8667 1.62
102a -8.8563 118a -0.7918 2.12
102a -8.8563 119a -0.7236 2.06

144 singlet∆E (eV): 7.16Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 114a -1.2880 1.2
101a -9.0594 115a -1.1630 32.81
102a -8.8563 113a -1.4595 1.95
103a -8.6277 119a -0.7236 3.63
105a -7.8027 121a -0.0117 3.75
105a -7.8027 122a 0.0450 3.96
106a -7.6769 122a 0.0450 3.44
106a -7.6769 123a 0.1758 1.77
107a -7.4535 123a 0.1758 3.33
107a -7.4535 126a 0.4862 2.55

145 singlet∆E (eV): 7.17Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 2.44
99a -9.4010 115a -1.1630 1.77
99a -9.4010 116a -1.0069 14.76
99a -9.4010 117a -0.8667 9.72
100a -9.1334 117a -0.8667 1.43
100a -9.1334 118a -0.7918 1.18
101a -9.0594 116a -1.0069 2.81
102a -8.8563 117a -0.8667 5.71
102a -8.8563 118a -0.7918 1.43
103a -8.6277 119a -0.7236 6.69

146 singlet∆E (eV): 7.17Osc. strength : 8.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 115a -1.1630 2.59
101a -9.0594 120a -0.6067 2.59
102a -8.8563 117a -0.8667 6.31
102a -8.8563 118a -0.7918 9.82
102a -8.8563 119a -0.7236 3.27
103a -8.6277 119a -0.7236 14.62
105a -7.8027 121a -0.0117 2.92
105a -7.8027 122a 0.0450 1.01
107a -7.4535 125a 0.4125 2.06
108a -7.1753 127a 0.6135 3.21

147 singlet∆E (eV): 7.18Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 116a -1.0069 2.6
99a -9.4010 117a -0.8667 4.13
101a -9.0594 114a -1.2880 1.05
101a -9.0594 115a -1.1630 1.87
101a -9.0594 116a -1.0069 2.76
102a -8.8563 118a -0.7918 2.97
103a -8.6277 119a -0.7236 1.23
106a -7.6769 121a -0.0117 2.02
107a -7.4535 124a 0.2608 1.86
108a -7.1753 126a 0.4862 1.03

148 singlet∆E (eV): 7.19Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 1.5
99a -9.4010 116a -1.0069 9.23
99a -9.4010 117a -0.8667 11.13
101a -9.0594 115a -1.1630 4.43
101a -9.0594 116a -1.0069 1.82
101a -9.0594 117a -0.8667 1.48
101a -9.0594 120a -0.6067 1
102a -8.8563 118a -0.7918 5.5
102a -8.8563 120a -0.6067 1.7
103a -8.6277 119a -0.7236 1.8

149 singlet∆E (eV): 7.20Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 116a -1.0069 2.84
99a -9.4010 117a -0.8667 1.3
101a -9.0594 113a -1.4595 1.12
101a -9.0594 115a -1.1630 3.27
101a -9.0594 118a -0.7918 3.32
101a -9.0594 119a -0.7236 1.14
102a -8.8563 116a -1.0069 1.75
102a -8.8563 118a -0.7918 2.8
102a -8.8563 120a -0.6067 6.73
103a -8.6277 118a -0.7918 2.46

150 singlet∆E (eV): 7.21Osc. strength : 5.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 113a -1.4595 5.15
100a -9.1334 114a -1.2880 1.56
101a -9.0594 116a -1.0069 2.37
103a -8.6277 119a -0.7236 2.08
105a -7.8027 121a -0.0117 1.59
106a -7.6769 122a 0.0450 4.47
106a -7.6769 125a 0.4125 2.35
106a -7.6769 126a 0.4862 2.65
107a -7.4535 125a 0.4125 2.75
107a -7.4535 126a 0.4862 1.84

151 singlet∆E (eV): 7.22Osc. strength : 5.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 114a -1.2880 5.81
99a -9.4010 115a -1.1630 1.17
99a -9.4010 117a -0.8667 2.67
100a -9.1334 113a -1.4595 12.88
100a -9.1334 114a -1.2880 5.53
100a -9.1334 115a -1.1630 2.16
103a -8.6277 119a -0.7236 1.7
103a -8.6277 120a -0.6067 1.01
108a -7.1753 127a 0.6135 14.14
108a -7.1753 128a 0.6416 1.54

152 singlet∆E (eV): 7.23Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 115a -1.1630 3.07
102a -8.8563 116a -1.0069 1.82
102a -8.8563 118a -0.7918 2.49
103a -8.6277 119a -0.7236 8.11
103a -8.6277 120a -0.6067 1.62
105a -7.8027 121a -0.0117 1.96
105a -7.8027 122a 0.0450 1.15
105a -7.8027 123a 0.1758 1.57
105a -7.8027 126a 0.4862 1.04
106a -7.6769 121a -0.0117 1.45

153 singlet∆E (eV): 7.23Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 114a -1.2880 6.37
99a -9.4010 117a -0.8667 1.18
100a -9.1334 113a -1.4595 16.05
100a -9.1334 114a -1.2880 6.97
100a -9.1334 115a -1.1630 1.75
106a -7.6769 122a 0.0450 2.2
106a -7.6769 123a 0.1758 1.91
106a -7.6769 124a 0.2608 1.61
106a -7.6769 125a 0.4125 1.88
106a -7.6769 126a 0.4862 1.09

154 singlet∆E (eV): 7.25Osc. strength : 2.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 116a -1.0069 1.86
99a -9.4010 117a -0.8667 3
100a -9.1334 113a -1.4595 1.44
101a -9.0594 114a -1.2880 1.06
101a -9.0594 115a -1.1630 1.64
101a -9.0594 116a -1.0069 7.44
101a -9.0594 118a -0.7918 5.94
101a -9.0594 119a -0.7236 3.07
102a -8.8563 116a -1.0069 1.04
102a -8.8563 117a -0.8667 4.65

155 singlet∆E (eV): 7.25Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 113a -1.4595 5.42
100a -9.1334 114a -1.2880 1.39
101a -9.0594 116a -1.0069 7.77
101a -9.0594 117a -0.8667 5.37
101a -9.0594 118a -0.7918 3.18
101a -9.0594 119a -0.7236 3.99
102a -8.8563 119a -0.7236 1.34
102a -8.8563 120a -0.6067 7.98
103a -8.6277 119a -0.7236 2.07
103a -8.6277 120a -0.6067 1.08

156 singlet∆E (eV): 7.26Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 117a -0.8667 1.09
100a -9.1334 116a -1.0069 1.02
101a -9.0594 116a -1.0069 7.78
101a -9.0594 117a -0.8667 2.57
102a -8.8563 117a -0.8667 14.43
102a -8.8563 119a -0.7236 1.19
105a -7.8027 121a -0.0117 1.39
105a -7.8027 122a 0.0450 11.34
105a -7.8027 123a 0.1758 3.5
106a -7.6769 123a 0.1758 1.76

157 singlet∆E (eV): 7.27Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 114a -1.2880 1.26
100a -9.1334 113a -1.4595 1.98
101a -9.0594 116a -1.0069 19.31
101a -9.0594 118a -0.7918 5.07
101a -9.0594 119a -0.7236 3.31
102a -8.8563 115a -1.1630 1.09
102a -8.8563 117a -0.8667 11.32
102a -8.8563 118a -0.7918 3.76
102a -8.8563 119a -0.7236 2.63
102a -8.8563 120a -0.6067 5.84

158 singlet∆E (eV): 7.28Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 116a -1.0069 7.42
102a -8.8563 117a -0.8667 20.53
103a -8.6277 119a -0.7236 1.78
105a -7.8027 121a -0.0117 2.92
105a -7.8027 123a 0.1758 8.02
105a -7.8027 124a 0.2608 2.2
106a -7.6769 124a 0.2608 3.69
107a -7.4535 123a 0.1758 1.59
107a -7.4535 125a 0.4125 5.38
110a -6.9147 130a 0.9326 3.04

159 singlet∆E (eV): 7.28Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 1.88
99a -9.4010 117a -0.8667 1.1
100a -9.1334 113a -1.4595 3.41
101a -9.0594 116a -1.0069 13.24
101a -9.0594 117a -0.8667 1.98
102a -8.8563 117a -0.8667 2.48
102a -8.8563 119a -0.7236 1.06
102a -8.8563 120a -0.6067 1.56
103a -8.6277 120a -0.6067 6.06
105a -7.8027 121a -0.0117 4.26

160 singlet∆E (eV): 7.29Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 117a -0.8667 14.76
102a -8.8563 118a -0.7918 2.29
102a -8.8563 119a -0.7236 2.74
102a -8.8563 120a -0.6067 1.29
105a -7.8027 121a -0.0117 2.46
105a -7.8027 122a 0.0450 1.95
105a -7.8027 123a 0.1758 7.37
105a -7.8027 124a 0.2608 1.83
105a -7.8027 125a 0.4125 1.13
106a -7.6769 126a 0.4862 1.02

161 singlet∆E (eV): 7.30Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 117a -0.8667 1.58
102a -8.8563 118a -0.7918 1.58
102a -8.8563 119a -0.7236 1.53
105a -7.8027 122a 0.0450 2.33
105a -7.8027 123a 0.1758 17.91
105a -7.8027 124a 0.2608 4.47
105a -7.8027 125a 0.4125 1.4
106a -7.6769 124a 0.2608 3.16
106a -7.6769 126a 0.4862 2.41
107a -7.4535 126a 0.4862 2.21

162 singlet∆E (eV): 7.31Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 120a -0.6067 1.44
105a -7.8027 123a 0.1758 1.08
108a -7.1753 127a 0.6135 2.74
108a -7.1753 128a 0.6416 1.15
108a -7.1753 130a 0.9326 3.63
109a -6.9430 127a 0.6135 1.95
109a -6.9430 129a 0.8906 3.24
109a -6.9430 131a 1.0136 1.18
110a -6.9147 130a 0.9326 4.57
111a -6.8531 127a 0.6135 1.16

163 singlet∆E (eV): 7.31Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 118a -0.7918 1.03
103a -8.6277 119a -0.7236 1.05
103a -8.6277 120a -0.6067 2.34
104a -8.5914 120a -0.6067 9.07
107a -7.4535 127a 0.6135 2.05
108a -7.1753 128a 0.6416 1.98
108a -7.1753 130a 0.9326 9.2
109a -6.9430 127a 0.6135 2.22
109a -6.9430 129a 0.8906 8.16
109a -6.9430 131a 1.0136 2.96

164 singlet∆E (eV): 7.32Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 116a -1.0069 1.05
102a -8.8563 118a -0.7918 2.21
103a -8.6277 119a -0.7236 1.7
103a -8.6277 120a -0.6067 15.49
104a -8.5914 120a -0.6067 39.65
108a -7.1753 130a 0.9326 2.93
109a -6.9430 129a 0.8906 1.52
111a -6.8531 130a 0.9326 4.09
112a -6.4373 137a 1.6445 14.84

165 singlet∆E (eV): 7.33Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 120a -0.6067 11.18
104a -8.5914 120a -0.6067 29.98
109a -6.9430 127a 0.6135 3.16
109a -6.9430 129a 0.8906 18.35
109a -6.9430 131a 1.0136 3.44
110a -6.9147 129a 0.8906 2.92
112a -6.4373 137a 1.6445 9.11

166 singlet∆E (eV): 7.34Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -8.6277 119a -0.7236 2.52
103a -8.6277 120a -0.6067 49.39
104a -8.5914 120a -0.6067 3.34
107a -7.4535 127a 0.6135 1.28
108a -7.1753 130a 0.9326 1.56
109a -6.9430 127a 0.6135 3
109a -6.9430 129a 0.8906 15.45
109a -6.9430 131a 1.0136 3.28
110a -6.9147 129a 0.8906 3.06
112a -6.4373 137a 1.6445 1.41

167 singlet∆E (eV): 7.35Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 113a -1.4595 11.13
98a -9.4595 114a -1.2880 2.12
99a -9.4010 113a -1.4595 10.77
99a -9.4010 114a -1.2880 2.13
99a -9.4010 115a -1.1630 9.68
99a -9.4010 116a -1.0069 1.27
100a -9.1334 113a -1.4595 6.83
100a -9.1334 115a -1.1630 8.88
100a -9.1334 117a -0.8667 2.53
100a -9.1334 118a -0.7918 2.02

168 singlet∆E (eV): 7.36Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 113a -1.4595 2.11
99a -9.4010 113a -1.4595 5.2
99a -9.4010 115a -1.1630 3.41
100a -9.1334 113a -1.4595 2.14
100a -9.1334 115a -1.1630 4.03
101a -9.0594 116a -1.0069 1.75
102a -8.8563 117a -0.8667 1.22
105a -7.8027 122a 0.0450 3.33
105a -7.8027 123a 0.1758 6.03
105a -7.8027 125a 0.4125 1.08

169 singlet∆E (eV): 7.37Osc. strength : 4.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 113a -1.4595 1.04
102a -8.8563 119a -0.7236 1.08
105a -7.8027 122a 0.0450 1.75
107a -7.4535 124a 0.2608 1.43
107a -7.4535 127a 0.6135 3.84
107a -7.4535 129a 0.8906 1.59
107a -7.4535 132a 1.0497 1.36
109a -6.9430 132a 1.0497 2.56
110a -6.9147 131a 1.0136 6.75
110a -6.9147 132a 1.0497 35.94

170 singlet∆E (eV): 7.37Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 113a -1.4595 64.95
99a -9.4010 113a -1.4595 2.18
105a -7.8027 123a 0.1758 2.07
105a -7.8027 124a 0.2608 4.62
106a -7.6769 124a 0.2608 1.52
108a -7.1753 130a 0.9326 1.99
109a -6.9430 129a 0.8906 1.76
109a -6.9430 130a 0.9326 1.34

171 singlet∆E (eV): 7.38Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 113a -1.4595 8.35
105a -7.8027 124a 0.2608 19.05
105a -7.8027 126a 0.4862 1.31
105a -7.8027 127a 0.6135 1.06
106a -7.6769 123a 0.1758 1.37
106a -7.6769 124a 0.2608 5.36
106a -7.6769 126a 0.4862 1.48
107a -7.4535 126a 0.4862 1.22
107a -7.4535 127a 0.6135 9.36
107a -7.4535 128a 0.6416 1.54

172 singlet∆E (eV): 7.39Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 123a 0.1758 2.54
105a -7.8027 124a 0.2608 9.83
107a -7.4535 127a 0.6135 2.8
107a -7.4535 128a 0.6416 1.64
109a -6.9430 127a 0.6135 1.06
109a -6.9430 128a 0.6416 9.93
109a -6.9430 129a 0.8906 1.8
109a -6.9430 130a 0.9326 56.34

173 singlet∆E (eV): 7.40Osc. strength : 8.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -8.8563 118a -0.7918 1.11
102a -8.8563 119a -0.7236 2.17
105a -7.8027 123a 0.1758 5.6
105a -7.8027 124a 0.2608 2.22
106a -7.6769 124a 0.2608 3.8
106a -7.6769 126a 0.4862 1.3
106a -7.6769 127a 0.6135 1.41
106a -7.6769 128a 0.6416 20.2
106a -7.6769 130a 0.9326 8.11
106a -7.6769 135a 1.4482 1.02

174 singlet∆E (eV): 7.40Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 114a -1.2880 2.01
99a -9.4010 113a -1.4595 3.82
100a -9.1334 114a -1.2880 2.47
101a -9.0594 118a -0.7918 2.34
102a -8.8563 118a -0.7918 16.85
102a -8.8563 119a -0.7236 24.93
102a -8.8563 120a -0.6067 4.87
105a -7.8027 122a 0.0450 2.01
105a -7.8027 123a 0.1758 1.53
106a -7.6769 124a 0.2608 1.45

175 singlet∆E (eV): 7.41Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 2.64
99a -9.4010 114a -1.2880 1.18
101a -9.0594 118a -0.7918 1.2
102a -8.8563 118a -0.7918 3.31
102a -8.8563 119a -0.7236 6.19
102a -8.8563 120a -0.6067 1.23
105a -7.8027 122a 0.0450 3.67
105a -7.8027 124a 0.2608 1.96
106a -7.6769 125a 0.4125 2.84
106a -7.6769 126a 0.4862 1.32

176 singlet∆E (eV): 7.43Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 114a -1.2880 2.6
99a -9.4010 113a -1.4595 10.41
99a -9.4010 114a -1.2880 13.57
99a -9.4010 117a -0.8667 1.51
99a -9.4010 118a -0.7918 7.91
99a -9.4010 119a -0.7236 3.7
100a -9.1334 114a -1.2880 4.16
100a -9.1334 115a -1.1630 10.05
100a -9.1334 118a -0.7918 3.09
100a -9.1334 119a -0.7236 1.33

177 singlet∆E (eV): 7.43Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 6.49
99a -9.4010 114a -1.2880 7.66
99a -9.4010 117a -0.8667 1
99a -9.4010 118a -0.7918 3.87
99a -9.4010 119a -0.7236 1.86
100a -9.1334 115a -1.1630 4.03
105a -7.8027 123a 0.1758 3.31
105a -7.8027 124a 0.2608 12.2
105a -7.8027 125a 0.4125 2.12
105a -7.8027 128a 0.6416 1.61

178 singlet∆E (eV): 7.45Osc. strength : 8.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 114a -1.2880 5.58
105a -7.8027 123a 0.1758 3.24
105a -7.8027 125a 0.4125 4.23
106a -7.6769 125a 0.4125 3.28
107a -7.4535 127a 0.6135 1.35
107a -7.4535 128a 0.6416 1.61
109a -6.9430 132a 1.0497 1.12
109a -6.9430 133a 1.1307 1.81
110a -6.9147 131a 1.0136 3.32
110a -6.9147 133a 1.1307 8.14

179 singlet∆E (eV): 7.45Osc. strength : 7.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 114a -1.2880 37.25
98a -9.4595 115a -1.1630 3.01
98a -9.4595 116a -1.0069 1.34
98a -9.4595 117a -0.8667 1.75
99a -9.4010 113a -1.4595 1.77
99a -9.4010 117a -0.8667 2.28
100a -9.1334 114a -1.2880 2.42
100a -9.1334 118a -0.7918 1.25
101a -9.0594 116a -1.0069 3.18
101a -9.0594 117a -0.8667 20.59

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 114a -1.2880 2.15
99a -9.4010 113a -1.4595 1.07
100a -9.1334 114a -1.2880 4.56
100a -9.1334 118a -0.7918 2.02
100a -9.1334 119a -0.7236 2.14
101a -9.0594 117a -0.8667 5.79
102a -8.8563 119a -0.7236 2.1
105a -7.8027 122a 0.0450 1.03
105a -7.8027 123a 0.1758 3.13
105a -7.8027 125a 0.4125 11.66

181 singlet∆E (eV): 7.47Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 113a -1.4595 4.04
99a -9.4010 115a -1.1630 4.57
99a -9.4010 118a -0.7918 1.64
99a -9.4010 119a -0.7236 1.01
100a -9.1334 114a -1.2880 19.37
100a -9.1334 115a -1.1630 1.93
100a -9.1334 117a -0.8667 2.75
100a -9.1334 118a -0.7918 8.86
100a -9.1334 119a -0.7236 6.83
101a -9.0594 116a -1.0069 1.86

182 singlet∆E (eV): 7.47Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -9.1334 114a -1.2880 1.38
105a -7.8027 124a 0.2608 1.46
105a -7.8027 125a 0.4125 4.43
106a -7.6769 125a 0.4125 2.14
109a -6.9430 125a 0.4125 1.36
109a -6.9430 126a 0.4862 2.04
109a -6.9430 129a 0.8906 1.9
109a -6.9430 130a 0.9326 1.62
109a -6.9430 131a 1.0136 8.3
109a -6.9430 132a 1.0497 17.14

183 singlet∆E (eV): 7.48Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 117a -0.8667 2.98
105a -7.8027 125a 0.4125 2.51
105a -7.8027 127a 0.6135 1.69
106a -7.6769 125a 0.4125 1.05
107a -7.4535 126a 0.4862 2.64
107a -7.4535 127a 0.6135 3.59
107a -7.4535 129a 0.8906 1.19
108a -7.1753 129a 0.8906 13.18
108a -7.1753 130a 0.9326 1.04
108a -7.1753 132a 1.0497 1.03

184 singlet∆E (eV): 7.48Osc. strength : 6.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 114a -1.2880 20.97
98a -9.4595 115a -1.1630 4.92
99a -9.4010 113a -1.4595 2.73
99a -9.4010 114a -1.2880 1.55
99a -9.4010 117a -0.8667 1.78
100a -9.1334 114a -1.2880 3.05
100a -9.1334 115a -1.1630 13.66
100a -9.1334 118a -0.7918 1.57
101a -9.0594 116a -1.0069 1.33
101a -9.0594 117a -0.8667 27.79

185 singlet∆E (eV): 7.50Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 124a 0.2608 3.06
105a -7.8027 125a 0.4125 14.05
106a -7.6769 124a 0.2608 1.07
106a -7.6769 125a 0.4125 12.72
106a -7.6769 126a 0.4862 5.33
106a -7.6769 127a 0.6135 1.07
106a -7.6769 128a 0.6416 2.65
107a -7.4535 125a 0.4125 2.19
107a -7.4535 126a 0.4862 12.77
107a -7.4535 127a 0.6135 5.62

186 singlet∆E (eV): 7.52Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 115a -1.1630 1.4
99a -9.4010 116a -1.0069 2.43
99a -9.4010 117a -0.8667 5.77
99a -9.4010 118a -0.7918 7.88
99a -9.4010 119a -0.7236 3.17
100a -9.1334 115a -1.1630 21.57
100a -9.1334 116a -1.0069 10.98
100a -9.1334 117a -0.8667 2.33
101a -9.0594 117a -0.8667 1.47
101a -9.0594 119a -0.7236 1.06

187 singlet∆E (eV): 7.52Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 114a -1.2880 1.27
99a -9.4010 115a -1.1630 1.27
99a -9.4010 116a -1.0069 1.06
99a -9.4010 117a -0.8667 2.83
99a -9.4010 118a -0.7918 2.55
99a -9.4010 119a -0.7236 1.23
100a -9.1334 115a -1.1630 6.58
100a -9.1334 116a -1.0069 5.13
100a -9.1334 117a -0.8667 1.4
101a -9.0594 117a -0.8667 1.14

188 singlet∆E (eV): 7.53Osc. strength : 3.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 124a 0.2608 1.44
106a -7.6769 125a 0.4125 3.76
106a -7.6769 126a 0.4862 9.4
107a -7.4535 127a 0.6135 3.41
108a -7.1753 129a 0.8906 13.31
108a -7.1753 133a 1.1307 4.52
109a -6.9430 133a 1.1307 1.18
110a -6.9147 133a 1.1307 8.63
112a -6.4373 138a 1.7387 12.17
112a -6.4373 139a 1.7827 13.49

189 singlet∆E (eV): 7.53Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -9.0594 118a -0.7918 1.05
105a -7.8027 122a 0.0450 1.02
105a -7.8027 124a 0.2608 2.76
105a -7.8027 125a 0.4125 12.39
105a -7.8027 126a 0.4862 10.72
105a -7.8027 127a 0.6135 7.02
106a -7.6769 125a 0.4125 6.59
106a -7.6769 126a 0.4862 13.47
106a -7.6769 127a 0.6135 3.03
106a -7.6769 128a 0.6416 2.1

190 singlet∆E (eV): 7.55Osc. strength : 3.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -7.1753 129a 0.8906 5.66
108a -7.1753 131a 1.0136 1.01
108a -7.1753 133a 1.1307 2.63
110a -6.9147 132a 1.0497 2.38
110a -6.9147 133a 1.1307 9.17
110a -6.9147 134a 1.3888 1.17
111a -6.8531 129a 0.8906 2.03
111a -6.8531 130a 0.9326 3.57
111a -6.8531 131a 1.0136 10.96
111a -6.8531 132a 1.0497 20.07

191 singlet∆E (eV): 7.57Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -7.6769 126a 0.4862 1.45
108a -7.1753 129a 0.8906 2.62
108a -7.1753 131a 1.0136 1.27
108a -7.1753 133a 1.1307 2.53
110a -6.9147 130a 0.9326 1.75
110a -6.9147 131a 1.0136 1.48
110a -6.9147 133a 1.1307 1.4
110a -6.9147 135a 1.4482 1.45
111a -6.8531 131a 1.0136 2.23
111a -6.8531 132a 1.0497 5.17

192 singlet∆E (eV): 7.57Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -7.8027 125a 0.4125 4.37
105a -7.8027 126a 0.4862 2.83
105a -7.8027 127a 0.6135 9.94
107a -7.4535 128a 0.6416 2.91
107a -7.4535 129a 0.8906 5.84
107a -7.4535 130a 0.9326 1.21
108a -7.1753 133a 1.1307 1.24
110a -6.9147 132a 1.0497 4.69
110a -6.9147 133a 1.1307 3.56
111a -6.8531 131a 1.0136 1.19

193 singlet∆E (eV): 7.58Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 115a -1.1630 3.44
98a -9.4595 116a -1.0069 6.64
99a -9.4010 114a -1.2880 7.21
99a -9.4010 116a -1.0069 1.47
99a -9.4010 117a -0.8667 1.49
99a -9.4010 118a -0.7918 1.14
99a -9.4010 119a -0.7236 1.4
100a -9.1334 114a -1.2880 1.95
100a -9.1334 115a -1.1630 1.7
100a -9.1334 116a -1.0069 4.4

194 singlet∆E (eV): 7.58Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 115a -1.1630 1.98
101a -9.0594 118a -0.7918 1.68
101a -9.0594 119a -0.7236 1.79
105a -7.8027 127a 0.6135 1.37
106a -7.6769 126a 0.4862 3.85
107a -7.4535 128a 0.6416 1.09
107a -7.4535 130a 0.9326 1.03
108a -7.1753 129a 0.8906 15.66
108a -7.1753 131a 1.0136 8.7
108a -7.1753 132a 1.0497 2.28

195 singlet∆E (eV): 7.59Osc. strength : 5.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 115a -1.1630 13.66
98a -9.4595 116a -1.0069 7.71
98a -9.4595 117a -0.8667 2.34
101a -9.0594 118a -0.7918 5.06
101a -9.0594 119a -0.7236 2.54
105a -7.8027 127a 0.6135 1.09
108a -7.1753 131a 1.0136 3.11
108a -7.1753 132a 1.0497 1.2
108a -7.1753 133a 1.1307 2.22
108a -7.1753 134a 1.3888 1.6

196 singlet∆E (eV): 7.59Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 115a -1.1630 13.24
98a -9.4595 116a -1.0069 10.18
98a -9.4595 117a -0.8667 2.27
101a -9.0594 118a -0.7918 1.23
109a -6.9430 128a 0.6416 1.21
109a -6.9430 131a 1.0136 6.05
109a -6.9430 132a 1.0497 6.43
109a -6.9430 133a 1.1307 15.66
109a -6.9430 134a 1.3888 5.72
109a -6.9430 135a 1.4482 1.88

197 singlet∆E (eV): 7.60Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 115a -1.1630 4.21
98a -9.4595 116a -1.0069 2.09
108a -7.1753 129a 0.8906 3.49
111a -6.8531 128a 0.6416 1.31
111a -6.8531 130a 0.9326 1.93
111a -6.8531 132a 1.0497 2.86
111a -6.8531 133a 1.1307 1.48
111a -6.8531 135a 1.4482 44.64
111a -6.8531 136a 1.5283 7.62
111a -6.8531 139a 1.7827 2.93

198 singlet∆E (eV): 7.62Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -9.4595 115a -1.1630 1.07
99a -9.4010 115a -1.1630 2.39
106a -7.6769 125a 0.4125 1.29
106a -7.6769 126a 0.4862 1.01
106a -7.6769 127a 0.6135 1.6
106a -7.6769 130a 0.9326 3.31
107a -7.4535 128a 0.6416 7.1
107a -7.4535 130a 0.9326 4.54
108a -7.1753 129a 0.8906 1.28
108a -7.1753 131a 1.0136 4.32

199 singlet∆E (eV): 7.62Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 114a -1.2880 1.39
99a -9.4010 115a -1.1630 12.99
99a -9.4010 116a -1.0069 2.15
99a -9.4010 118a -0.7918 5.39
99a -9.4010 119a -0.7236 3.66
100a -9.1334 115a -1.1630 1.02
100a -9.1334 116a -1.0069 7.07
100a -9.1334 117a -0.8667 6.19
101a -9.0594 118a -0.7918 4.93
101a -9.0594 119a -0.7236 1.63

200 singlet∆E (eV): 7.63Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -9.4010 115a -1.1630 9.9
99a -9.4010 116a -1.0069 1.24
99a -9.4010 118a -0.7918 1.75
100a -9.1334 116a -1.0069 4.18
100a -9.1334 117a -0.8667 3.83
101a -9.0594 118a -0.7918 3.69
101a -9.0594 119a -0.7236 1.02
105a -7.8027 127a 0.6135 1.25
106a -7.6769 127a 0.6135 2.7
106a -7.6769 128a 0.6416 1.74

Final results

Total Energy -2773.09205267 Eh
Final Single Point Energy -2773.01099582
Nuclear Repulsion 3186.34506812 Eh

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