GENERAL INFO

Title: /Principal_dataset/3g 3g-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328751
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H15ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.646555
S2 C20 1.648108
H3 C11 1.083399
N4 C23 1.441977
N4 H41 1.028014
N4 H27 1.024600
N4 H28 1.059469
N5 C17 1.437843
N5 H40 1.026807
N5 H30 1.024845
N5 H29 1.068425
O6 C26 1.231638
O7 C16 1.230910
C8 C15 1.510210
C8 H31 1.091410
C8 C12 1.515080
C8 C25 1.505117
C9 C10 1.385338
C9 H32 1.083233
C9 C11 1.384926
C10 H33 1.081238
C10 C12 1.390456
C11 C13 1.384793
C12 C14 1.397809
C13 H34 1.082714
C13 C14 1.384501
C14 Cl35 1.734756
C15 C16 1.447305
C15 C17 1.346835
C16 N18 1.370003
C17 N19 1.353470
N18 H39 1.014375
N18 C20 1.358873
N19 H38 1.015246
N19 C20 1.360678
N21 C23 1.349604
N21 H37 1.015212
N21 C22 1.362974
C22 N24 1.358326
C23 C25 1.350662
N24 C26 1.371372
N24 H36 1.014894
C25 C26 1.444092

Solvation input

CPCM Dielectric -0.38046866Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 1.5200
C 1.8500
Cl 2.3800

Total SCF energy

Value Units
Total Energy -2314.51747188 Eh
Nuclear Repulsion 2947.41913000 Eh
Electronic Energy -5261.93660188 Eh
One Electron Energy -8983.52600356 Eh
Two Electron Energy 3721.58940169 Eh
Potential Energy -4621.23803540 Eh
Kinetic Energy 2306.72056353 Eh
Virial Ratio 2.00338008

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 9.60878 -7.72108 1.88770
y 1.86428 -2.99209 -1.12781
z 4.68667 -3.63352 1.05315
μ [Debye] 6.19723

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -85.058156 0.00 0 0.0000
1 singlet -84.922446 3.69 29785 335.747 2.57E-04 2.61E-02 -2.61E-03 -4.64E-02 5.33E-02
2 singlet -84.921369 3.72 30021 333.102 1.16E-04 -3.27E-02 9.73E-03 -1.08E-02 3.57E-02
3 singlet -84.911799 3.98 32121 311.322 2.95E-01 1.42 -8.75E-01 -4.87E-01 1.74
4 singlet -84.905264 4.16 33556 298.015 3.23E-02 1.70E-01 -5.67E-02 5.33E-01 5.63E-01
5 singlet -84.904121 4.19 33806 295.804 1.15E-03 -7.58E-02 2.73E-02 -6.91E-02 1.06E-01
6 singlet -84.902776 4.23 34102 293.243 3.51E-04 -7.53E-03 3.49E-02 -4.59E-02 5.83E-02
7 singlet -84.900929 4.28 34507 289.798 4.04E-03 -4.64E-02 8.47E-02 1.71E-01 1.96E-01
8 singlet -84.898390 4.35 35064 285.194 6.36E-03 -2.06E-01 -7.27E-02 -1.08E-01 2.44E-01
9 singlet -84.892669 4.50 36320 275.333 1.55E-03 -1.13E-01 -2.16E-02 2.84E-02 1.18E-01
10 singlet -84.891783 4.53 36514 273.868 7.75E-02 -7.74E-01 3.55E-02 3.12E-01 8.35E-01
11 singlet -84.889039 4.60 37117 269.423 7.97E-03 2.42E-01 -7.53E-02 -7.91E-02 2.66E-01
12 singlet -84.887990 4.63 37347 267.763 8.38E-03 -2.01E-01 6.27E-02 1.71E-01 2.71E-01
13 singlet -84.887051 4.66 37553 266.293 3.25E-02 4.96E-01 -1.02E-01 -1.66E-01 5.33E-01
14 singlet -84.882694 4.77 38509 259.680 4.08E-01 -1.77 3.46E-01 4.56E-01 1.86
15 singlet -84.877390 4.92 39673 252.062 2.64E-01 -1.15 3.27E-01 -8.68E-01 1.48
16 singlet -84.875314 4.98 40129 249.200 4.36E-02 4.82E-01 -1.61E-01 -3.15E-01 5.98E-01
17 singlet -84.873634 5.02 40498 246.931 2.12E-03 7.47E-02 8.82E-03 1.07E-01 1.31E-01
18 singlet -84.872583 5.05 40728 245.532 1.96E-01 -2.67E-01 1.22E-01 -1.22 1.26
19 singlet -84.870809 5.10 41118 243.207 1.78E-01 -7.91E-01 2.38E-01 8.65E-01 1.19
20 singlet -84.869972 5.12 41301 242.125 6.93E-03 -1.87E-01 4.67E-02 -1.34E-01 2.35E-01
21 singlet -84.869575 5.13 41388 241.616 2.16E-01 -2.21E-01 -3.05E-03 1.29 1.31
22 singlet -84.867992 5.17 41736 239.605 1.34E-01 -9.69E-01 3.46E-01 2.67E-02 1.02
23 singlet -84.861173 5.36 43232 231.310 1.35E-03 3.25E-02 9.35E-02 2.15E-02 1.01E-01
24 singlet -84.859486 5.41 43603 229.346 3.73E-03 -1.42E-01 5.77E-02 -6.76E-02 1.67E-01
25 singlet -84.858511 5.43 43817 228.226 1.01E-02 9.34E-02 1.64E-01 -2.01E-01 2.76E-01
26 singlet -84.854786 5.53 44634 224.045 1.49E-02 -1.20E-01 2.78E-01 1.36E-01 3.32E-01
27 singlet -84.854552 5.54 44686 223.788 8.83E-03 -5.56E-02 -1.16E-01 -2.20E-01 2.55E-01
28 singlet -84.853245 5.58 44973 222.360 7.71E-03 -1.05E-01 1.62E-01 1.37E-01 2.37E-01
29 singlet -84.852158 5.61 45211 221.187 1.04E-03 -7.57E-03 7.17E-02 4.92E-02 8.73E-02
30 singlet -84.852054 5.61 45234 221.076 5.76E-03 1.54E-01 -3.41E-02 1.29E-01 2.04E-01
31 singlet -84.848083 5.72 46105 216.896 4.76E-03 1.26E-01 -7.58E-02 1.10E-01 1.84E-01
32 singlet -84.846023 5.77 46558 214.790 8.07E-03 4.39E-02 2.34E-01 2.30E-04 2.38E-01
33 singlet -84.844328 5.82 46930 213.088 1.73E-02 -1.73E-02 1.97E-01 -2.87E-01 3.48E-01
34 singlet -84.843361 5.84 47142 212.128 1.81E-02 -2.76E-01 9.71E-02 2.02E-01 3.56E-01
35 singlet -84.843068 5.85 47206 211.839 5.85E-03 7.06E-02 -1.43E-01 -1.23E-01 2.02E-01
36 singlet -84.842017 5.88 47437 210.809 5.70E-03 -1.06E-01 6.50E-02 1.54E-01 1.98E-01
37 singlet -84.840996 5.91 47661 209.818 1.11E-02 -7.09E-02 1.28E-01 2.35E-01 2.77E-01
38 singlet -84.840409 5.93 47790 209.252 3.98E-03 3.85E-02 7.49E-02 -1.42E-01 1.65E-01
39 singlet -84.840145 5.93 47848 208.999 4.52E-02 -2.03E-01 -5.17E-01 5.04E-02 5.58E-01
40 singlet -84.839235 5.96 48047 208.131 1.93E-02 2.21E-01 2.42E-01 1.57E-01 3.64E-01
41 singlet -84.838459 5.98 48218 207.395 2.32E-02 1.99E-01 7.17E-02 3.37E-01 3.98E-01
42 singlet -84.837288 6.01 48475 206.296 3.85E-02 2.41E-01 4.49E-01 -3.81E-02 5.11E-01
43 singlet -84.836760 6.02 48591 205.803 7.08E-02 -6.42E-01 -2.44E-01 -8.97E-02 6.93E-01
44 singlet -84.836081 6.04 48740 205.174 2.22E-02 7.07E-02 3.40E-01 -1.69E-01 3.87E-01
45 singlet -84.834487 6.09 49089 203.712 1.78E-02 -3.03E-01 1.65E-01 2.22E-02 3.46E-01
46 singlet -84.831835 6.16 49671 201.325 3.24E-02 4.09E-01 -1.97E-02 -2.17E-01 4.63E-01
47 singlet -84.829821 6.21 50114 199.549 8.61E-02 2.47E-01 -6.71E-01 -2.32E-01 7.52E-01
48 singlet -84.829128 6.23 50265 198.946 1.98E-03 -5.76E-02 7.44E-02 -6.45E-02 1.14E-01
49 singlet -84.828580 6.25 50386 198.470 8.50E-03 6.83E-02 -1.82E-01 1.33E-01 2.35E-01
50 singlet -84.828071 6.26 50497 198.032 8.19E-02 2.83E-01 -6.73E-01 1.54E-02 7.30E-01
51 singlet -84.824554 6.36 51269 195.050 9.73E-03 -2.21E-01 -1.04E-01 5.23E-02 2.49E-01
52 singlet -84.823932 6.37 51406 194.532 3.23E-01 6.06E-01 -1.20 -5.01E-01 1.43
53 singlet -84.823222 6.39 51562 193.944 2.19E-02 1.13E-01 -3.26E-01 -1.43E-01 3.74E-01
54 singlet -84.822926 6.40 51627 193.700 3.16E-04 2.94E-02 -2.42E-02 2.36E-02 4.49E-02
55 singlet -84.821652 6.44 51906 192.657 2.73E-02 -2.09E-01 -3.43E-01 -1.06E-01 4.16E-01
56 singlet -84.821166 6.45 52013 192.261 1.04E-02 -1.00E-01 1.71E-01 1.64E-01 2.57E-01
57 singlet -84.820628 6.46 52131 191.826 9.94E-03 -1.86E-01 1.61E-01 -4.15E-02 2.50E-01
58 singlet -84.819741 6.49 52326 191.113 1.68E-02 -1.40E-02 -3.23E-01 -3.35E-02 3.25E-01
59 singlet -84.819647 6.49 52346 191.037 3.72E-02 -8.32E-02 4.46E-01 1.67E-01 4.83E-01
60 singlet -84.819142 6.50 52457 190.633 1.80E-02 -2.15E-01 2.34E-01 1.07E-01 3.36E-01
61 singlet -84.815972 6.59 53153 188.138 9.65E-03 -3.61E-02 -2.40E-01 2.73E-02 2.44E-01
62 singlet -84.815496 6.60 53257 187.769 9.68E-03 7.84E-03 -2.39E-01 4.71E-02 2.44E-01
63 singlet -84.815080 6.61 53349 187.448 3.35E-02 3.93E-01 -2.12E-01 8.61E-02 4.55E-01
64 singlet -84.814557 6.63 53464 187.045 4.92E-02 -2.75E-01 3.39E-01 3.34E-01 5.50E-01
65 singlet -84.814443 6.63 53488 186.958 2.02E-02 2.56E-02 2.11E-01 2.81E-01 3.53E-01
66 singlet -84.813153 6.67 53772 185.973 4.27E-02 1.91E-01 -1.61E-01 -4.46E-01 5.11E-01
67 singlet -84.812927 6.67 53821 185.802 3.74E-02 2.81E-01 1.62E-01 -3.51E-01 4.78E-01
68 singlet -84.812300 6.69 53959 185.328 2.53E-03 -1.11E-01 -4.16E-02 -3.59E-02 1.24E-01
69 singlet -84.811664 6.71 54099 184.850 7.59E-03 -1.37E-02 -2.11E-01 -3.39E-02 2.14E-01
70 singlet -84.811520 6.71 54130 184.742 7.14E-03 -5.34E-02 1.34E-02 2.00E-01 2.08E-01
71 singlet -84.810658 6.73 54319 184.099 8.29E-03 3.05E-03 1.83E-01 1.29E-01 2.24E-01
72 singlet -84.810026 6.75 54458 183.629 3.62E-01 9.18E-02 3.31E-01 1.43 1.48
73 singlet -84.809701 6.76 54529 183.389 7.06E-03 -3.15E-02 -1.79E-01 -9.64E-02 2.06E-01
74 singlet -84.809315 6.77 54614 183.105 1.50E-01 -4.93E-02 2.38E-01 9.20E-01 9.51E-01
75 singlet -84.808500 6.79 54793 182.507 8.00E-03 -9.92E-02 -1.44E-01 -1.31E-01 2.19E-01
76 singlet -84.807480 6.82 55017 181.765 2.97E-01 1.12 6.79E-01 2.29E-01 1.33
77 singlet -84.806868 6.84 55151 181.322 1.65E-01 -8.58E-01 -2.64E-01 -4.21E-01 9.92E-01
78 singlet -84.806292 6.85 55277 180.907 1.79E-02 1.02E-01 -1.53E-02 3.10E-01 3.27E-01
79 singlet -84.805787 6.87 55388 180.546 2.14E-02 -6.93E-03 -1.56E-02 -3.56E-01 3.56E-01
80 singlet -84.805183 6.88 55521 180.115 1.28E-01 6.39E-01 5.71E-01 1.67E-01 8.73E-01
81 singlet -84.803540 6.93 55882 178.952 4.84E-03 1.11E-01 -9.88E-02 7.93E-02 1.68E-01
82 singlet -84.803418 6.93 55908 178.867 1.23E-02 7.14E-02 1.06E-01 2.36E-01 2.69E-01
83 singlet -84.803100 6.94 55978 178.644 1.13E-03 6.49E-02 -1.82E-02 4.61E-02 8.17E-02
84 singlet -84.802776 6.95 56049 178.417 2.64E-03 -1.04E-01 4.07E-02 5.34E-02 1.24E-01
85 singlet -84.802013 6.97 56217 177.885 3.51E-02 2.28E-01 -3.19E-01 2.27E-01 4.53E-01
86 singlet -84.801425 6.99 56346 177.478 2.03E-03 3.76E-02 7.40E-02 7.04E-02 1.08E-01
87 singlet -84.800881 7.00 56465 177.103 3.28E-02 -3.80E-01 2.07E-01 -5.50E-02 4.37E-01
88 singlet -84.800656 7.01 56514 176.948 6.35E-03 1.79E-01 5.11E-02 4.49E-02 1.92E-01
89 singlet -84.800111 7.02 56634 176.574 8.47E-03 1.67E-02 -2.01E-01 9.27E-02 2.22E-01
90 singlet -84.799577 7.04 56751 176.210 3.13E-02 3.01E-01 2.21E-01 2.05E-01 4.26E-01
91 singlet -84.799331 7.04 56805 176.042 2.56E-02 -3.35E-01 -6.16E-02 1.78E-01 3.85E-01
92 singlet -84.798244 7.07 57044 175.306 5.79E-02 5.51E-01 1.49E-01 9.21E-02 5.78E-01
93 singlet -84.798104 7.08 57075 175.211 6.30E-02 2.49E-01 -1.83E-02 5.48E-01 6.02E-01
94 singlet -84.797762 7.09 57150 174.981 1.29E-02 -7.38E-02 3.92E-02 -2.59E-01 2.72E-01
95 singlet -84.797437 7.09 57221 174.763 4.78E-02 1.41E-01 4.63E-01 2.01E-01 5.24E-01
96 singlet -84.796513 7.12 57424 174.146 3.13E-03 1.14E-01 -2.95E-02 -6.37E-02 1.34E-01
97 singlet -84.795869 7.14 57565 173.718 2.23E-02 2.52E-01 2.52E-01 -1.48E-02 3.57E-01
98 singlet -84.795759 7.14 57589 173.646 6.83E-03 7.81E-02 -1.30E-01 -1.26E-01 1.97E-01
99 singlet -84.795585 7.14 57627 173.531 7.49E-03 1.15E-02 -2.06E-01 -1.00E-02 2.06E-01
100 singlet -84.795234 7.15 57704 173.299 1.48E-02 -4.75E-02 -2.80E-01 -5.75E-02 2.90E-01
101 singlet -84.794724 7.17 57816 172.964 9.28E-03 -1.94E-01 -1.95E-02 1.21E-01 2.29E-01
102 singlet -84.794436 7.18 57879 172.775 2.15E-03 4.39E-02 1.01E-01 9.59E-03 1.10E-01
103 singlet -84.793809 7.19 58017 172.364 1.63E-02 2.34E-01 1.02E-01 -1.65E-01 3.04E-01
104 singlet -84.793420 7.20 58102 172.112 5.03E-02 -5.18E-01 -1.15E-01 -5.75E-02 5.33E-01
105 singlet -84.792825 7.22 58233 171.726 8.01E-03 -2.05E-01 4.43E-02 -3.39E-02 2.12E-01
106 singlet -84.792402 7.23 58326 171.452 2.81E-02 -1.20E-01 1.43E-01 3.51E-01 3.98E-01
107 singlet -84.792096 7.24 58393 171.255 7.02E-03 -9.93E-03 -1.42E-01 1.38E-01 1.99E-01
108 singlet -84.791543 7.25 58515 170.899 8.60E-03 9.63E-02 -1.57E-01 1.19E-01 2.20E-01
109 singlet -84.790734 7.28 58692 170.383 2.24E-02 -2.60E-01 -2.87E-02 2.39E-01 3.54E-01
110 singlet -84.790410 7.29 58763 170.176 7.64E-03 -1.81E-01 3.27E-02 9.49E-02 2.07E-01
111 singlet -84.790070 7.29 58838 169.960 5.83E-03 -3.08E-02 -8.74E-02 -1.55E-01 1.80E-01
112 singlet -84.789871 7.30 58881 169.835 6.57E-03 6.32E-03 -1.26E-01 1.43E-01 1.91E-01
113 singlet -84.789315 7.32 59003 169.483 1.77E-02 8.14E-03 -3.13E-01 -2.45E-02 3.14E-01
114 singlet -84.788760 7.33 59125 169.134 2.18E-02 2.69E-01 1.05E-01 -1.94E-01 3.49E-01
115 singlet -84.788438 7.34 59196 168.932 2.00E-02 1.48E-01 9.50E-03 2.99E-01 3.34E-01
116 singlet -84.787959 7.35 59301 168.633 1.07E-03 -3.00E-02 4.93E-02 -5.15E-02 7.73E-02
117 singlet -84.787462 7.37 59410 168.323 3.30E-03 9.61E-02 8.59E-02 -4.11E-02 1.35E-01
118 singlet -84.786426 7.39 59638 167.681 2.07E-03 4.40E-02 -7.64E-02 -6.06E-02 1.07E-01
119 singlet -84.786276 7.40 59671 167.589 8.79E-03 9.18E-03 -1.92E-03 2.20E-01 2.20E-01
120 singlet -84.785567 7.42 59826 167.153 1.03E-02 1.66E-01 4.75E-02 -1.64E-01 2.39E-01
121 singlet -84.785160 7.43 59915 166.904 1.19E-02 -1.85E-01 -1.63E-01 -6.97E-02 2.56E-01
122 singlet -84.784665 7.44 60024 166.602 1.68E-02 -1.36E-01 1.83E-01 -2.00E-01 3.04E-01
123 singlet -84.784495 7.45 60061 166.498 8.42E-03 -1.36E-01 -9.32E-03 -1.66E-01 2.14E-01
124 singlet -84.783924 7.46 60187 166.151 5.97E-03 9.51E-02 -1.24E-01 -9.03E-02 1.80E-01
125 singlet -84.783402 7.48 60301 165.836 3.37E-02 7.33E-02 3.89E-01 1.63E-01 4.29E-01
126 singlet -84.783201 7.48 60345 165.715 6.06E-03 1.04E-01 -1.47E-01 -2.32E-02 1.81E-01
127 singlet -84.782605 7.50 60476 165.356 9.27E-03 1.78E-01 -5.90E-02 -1.23E-01 2.24E-01
128 singlet -84.781997 7.51 60610 164.992 2.98E-03 2.44E-02 8.11E-02 -9.50E-02 1.27E-01
129 singlet -84.781821 7.52 60648 164.887 3.97E-03 -1.11E-01 8.47E-02 -4.39E-02 1.46E-01
130 singlet -84.781484 7.53 60722 164.686 3.55E-03 -3.05E-02 2.20E-02 1.33E-01 1.38E-01
131 singlet -84.781233 7.54 60777 164.537 3.92E-03 5.36E-02 4.98E-02 -1.26E-01 1.45E-01
132 singlet -84.780931 7.54 60844 164.357 9.23E-04 4.79E-02 4.48E-02 -2.63E-02 7.07E-02
133 singlet -84.780230 7.56 60997 163.943 2.46E-02 1.75E-01 -3.14E-01 -5.54E-02 3.64E-01
134 singlet -84.779684 7.58 61117 163.622 4.88E-02 -3.56E-01 -3.50E-01 1.16E-01 5.13E-01
135 singlet -84.779385 7.59 61183 163.446 2.80E-03 1.12E-01 -3.70E-02 3.16E-02 1.22E-01
136 singlet -84.779197 7.59 61224 163.336 4.88E-03 1.77E-02 -1.61E-01 7.69E-04 1.61E-01
137 singlet -84.779160 7.59 61232 163.314 6.21E-03 9.91E-03 1.70E-01 6.47E-02 1.82E-01
138 singlet -84.778945 7.60 61279 163.189 1.23E-02 -2.05E-01 6.30E-02 -1.42E-01 2.57E-01
139 singlet -84.778068 7.62 61472 162.678 1.11E-02 1.29E-01 -1.97E-01 6.24E-02 2.44E-01
140 singlet -84.777875 7.63 61514 162.565 8.09E-03 -6.13E-02 1.79E-01 -8.55E-02 2.08E-01
141 singlet -84.777830 7.63 61524 162.539 1.69E-02 -2.47E-01 1.03E-01 -1.37E-01 3.01E-01
142 singlet -84.777146 7.65 61674 162.144 1.03E-02 5.41E-02 -1.84E-01 1.34E-01 2.34E-01
143 singlet -84.776635 7.66 61786 161.850 1.32E-03 2.31E-02 -5.15E-02 -6.23E-02 8.41E-02
144 singlet -84.776570 7.66 61801 161.812 4.91E-03 -6.00E-02 -1.24E-01 -8.43E-02 1.61E-01
145 singlet -84.776141 7.67 61895 161.566 9.31E-03 -2.19E-01 3.13E-02 1.45E-02 2.22E-01
146 singlet -84.775708 7.69 61990 161.319 5.19E-03 1.02E-01 1.18E-01 5.49E-02 1.66E-01
147 singlet -84.775051 7.70 62134 160.944 6.57E-03 -2.86E-02 3.20E-02 -1.81E-01 1.86E-01
148 singlet -84.774456 7.72 62265 160.607 1.40E-02 1.09E-01 3.29E-02 -2.48E-01 2.72E-01
149 singlet -84.773781 7.74 62413 160.225 2.94E-03 8.45E-02 2.80E-03 -9.14E-02 1.24E-01
150 singlet -84.773592 7.74 62454 160.119 1.32E-02 -1.44E-02 -2.03E-02 -2.63E-01 2.64E-01
151 singlet -84.773323 7.75 62513 159.967 1.08E-03 4.32E-02 0.00 6.17E-02 7.54E-02
152 singlet -84.772966 7.76 62592 159.767 1.17E-02 -2.11E-01 1.22E-01 -4.12E-02 2.48E-01
153 singlet -84.772576 7.77 62677 159.549 3.93E-03 -6.99E-04 1.03E-01 -9.98E-02 1.43E-01
154 singlet -84.772465 7.77 62702 159.487 1.13E-02 -1.56E-01 -1.67E-01 -8.36E-02 2.43E-01
155 singlet -84.772235 7.78 62752 159.359 2.56E-02 1.51E-01 -4.99E-02 -3.30E-01 3.66E-01
156 singlet -84.772026 7.79 62798 159.242 3.93E-02 -4.40E-01 -2.11E-02 1.10E-01 4.54E-01
157 singlet -84.771861 7.79 62834 159.151 2.76E-02 -3.60E-01 -5.90E-02 1.06E-01 3.80E-01
158 singlet -84.771500 7.80 62913 158.950 5.86E-03 -1.72E-01 5.90E-04 3.10E-02 1.75E-01
159 singlet -84.771336 7.80 62949 158.859 1.79E-02 -2.14E-01 1.73E-01 1.34E-01 3.06E-01
160 singlet -84.771257 7.81 62967 158.816 2.45E-02 2.42E-01 1.37E-01 2.24E-01 3.58E-01
161 singlet -84.771090 7.81 63003 158.723 1.00E-02 2.27E-01 2.66E-02 1.30E-02 2.28E-01
162 singlet -84.770388 7.83 63157 158.336 1.90E-02 2.05E-01 -7.20E-02 -2.27E-01 3.14E-01
163 singlet -84.770342 7.83 63168 158.311 5.43E-02 4.25E-01 2.04E-02 -3.18E-01 5.31E-01
164 singlet -84.770061 7.84 63229 158.156 1.79E-02 -2.61E-01 -1.52E-01 -4.28E-02 3.05E-01
165 singlet -84.769643 7.85 63321 157.927 1.04E-02 -1.37E-01 -1.85E-01 -3.69E-02 2.33E-01
166 singlet -84.769013 7.87 63459 157.583 2.74E-02 1.76E-01 3.33E-01 -1.11E-02 3.77E-01
167 singlet -84.768745 7.88 63518 157.437 3.89E-02 -7.35E-02 4.28E-01 -1.11E-01 4.49E-01
168 singlet -84.768499 7.88 63572 157.303 1.57E-02 -8.52E-02 -2.10E-01 -1.73E-01 2.85E-01
169 singlet -84.768068 7.89 63667 157.070 5.87E-03 -6.78E-02 1.26E-01 9.84E-02 1.74E-01
170 singlet -84.767913 7.90 63701 156.986 7.94E-03 3.69E-02 1.92E-01 4.99E-02 2.02E-01
171 singlet -84.767446 7.91 63803 156.733 2.12E-03 3.22E-02 -5.70E-02 8.17E-02 1.04E-01
172 singlet -84.767253 7.92 63845 156.630 4.36E-03 4.41E-02 1.41E-01 2.41E-02 1.50E-01
173 singlet -84.766922 7.92 63918 156.451 5.55E-03 -5.16E-02 -3.40E-02 -1.57E-01 1.69E-01
174 singlet -84.766448 7.94 64022 156.197 8.42E-03 1.78E-01 1.03E-01 -2.75E-02 2.08E-01
175 singlet -84.766383 7.94 64036 156.163 1.18E-02 1.73E-01 -1.75E-01 -1.61E-03 2.46E-01
176 singlet -84.766287 7.94 64057 156.111 1.67E-03 6.72E-02 -4.02E-02 4.98E-02 9.28E-02
177 singlet -84.766013 7.95 64118 155.965 7.48E-04 -6.19E-02 7.39E-04 -2.06E-03 6.20E-02
178 singlet -84.765661 7.96 64195 155.777 1.13E-02 -2.35E-01 2.30E-02 4.73E-02 2.41E-01
179 singlet -84.765318 7.97 64270 155.595 1.41E-03 -8.90E-03 -3.53E-02 -7.68E-02 8.50E-02
180 singlet -84.765077 7.97 64323 155.467 1.64E-02 1.70E-02 2.47E-02 2.88E-01 2.90E-01
181 singlet -84.764727 7.98 64400 155.281 7.01E-03 1.59E-01 3.55E-02 -9.59E-02 1.89E-01
182 singlet -84.764501 7.99 64449 155.162 7.60E-03 -1.67E-01 -9.85E-02 3.27E-02 1.97E-01
183 singlet -84.764015 8.00 64556 154.906 1.20E-02 7.04E-02 -2.23E-01 -8.09E-02 2.48E-01
184 singlet -84.763945 8.01 64571 154.869 1.11E-02 2.23E-02 -1.77E-01 -1.56E-01 2.38E-01
185 singlet -84.763185 8.03 64738 154.470 6.30E-02 3.37E-01 -4.53E-01 -2.43E-02 5.66E-01
186 singlet -84.762811 8.04 64820 154.274 2.78E-02 7.31E-02 -3.61E-01 -7.55E-02 3.76E-01
187 singlet -84.762498 8.05 64889 154.111 3.22E-02 -3.54E-01 1.70E-01 -9.28E-02 4.04E-01
188 singlet -84.762020 8.06 64994 153.862 5.44E-02 2.23E-01 4.28E-01 2.05E-01 5.25E-01
189 singlet -84.761819 8.06 65038 153.758 1.38E-02 -1.79E-01 1.55E-01 -1.16E-01 2.64E-01
190 singlet -84.761729 8.07 65058 153.711 2.50E-02 -2.92E-01 1.94E-01 5.59E-02 3.56E-01
191 singlet -84.761591 8.07 65088 153.639 1.88E-02 2.92E-01 5.77E-02 7.78E-02 3.08E-01
192 singlet -84.761496 8.07 65109 153.590 3.06E-03 5.52E-02 7.76E-02 -8.00E-02 1.24E-01
193 singlet -84.761248 8.08 65164 153.462 7.12E-02 -2.15E-01 4.11E-01 3.80E-01 5.99E-01
194 singlet -84.761038 8.08 65209 153.354 4.86E-03 -4.17E-02 -1.48E-01 2.80E-02 1.56E-01
195 singlet -84.760549 8.10 65317 153.101 4.83E-03 3.97E-02 -1.50E-01 3.61E-03 1.56E-01
196 singlet -84.760173 8.11 65399 152.908 5.89E-03 4.59E-03 -1.71E-01 -1.35E-02 1.72E-01
197 singlet -84.759881 8.12 65463 152.759 2.08E-02 -6.16E-02 2.93E-01 1.21E-01 3.23E-01
198 singlet -84.759550 8.13 65536 152.589 2.56E-03 7.79E-02 3.84E-02 7.29E-02 1.13E-01
199 singlet -84.759297 8.13 65592 152.460 3.03E-03 -4.35E-02 1.15E-01 -9.78E-03 1.23E-01
200 singlet -84.759117 8.14 65631 152.368 1.17E-02 -1.13E-01 -6.95E-02 -2.02E-01 2.42E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.69Osc. strength : 2.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 105a -2.3325 58.47
102a -7.1722 106a -1.9596 5.8
102a -7.1722 107a -1.6543 24.29
102a -7.1722 108a -1.5735 6.11
103a -7.1318 105a -2.3325 3.16

2 singlet∆E (eV): 3.72Osc. strength : 1.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 105a -2.3325 2.72
103a -7.1318 105a -2.3325 51.02
103a -7.1318 106a -1.9596 13.04
103a -7.1318 107a -1.6543 1.49
103a -7.1318 108a -1.5735 29.48

3 singlet∆E (eV): 3.98Osc. strength : 2.95E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2926 105a -2.3325 1.41
101a -7.2926 106a -1.9596 3.42
104a -7.0383 105a -2.3325 88.86
104a -7.0383 107a -1.6543 1.58

4 singlet∆E (eV): 4.16Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2926 105a -2.3325 57.05
101a -7.2926 107a -1.6543 4.56
104a -7.0383 106a -1.9596 28.99
104a -7.0383 108a -1.5735 2.38

5 singlet∆E (eV): 4.19Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 105a -2.3325 19.83
102a -7.1722 106a -1.9596 12.01
102a -7.1722 107a -1.6543 57.39
102a -7.1722 108a -1.5735 4.28
103a -7.1318 107a -1.6543 1.69
104a -7.0383 106a -1.9596 1.92

6 singlet∆E (eV): 4.23Osc. strength : 3.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 105a -2.3325 1.68
103a -7.1318 105a -2.3325 13.4
103a -7.1318 106a -1.9596 20.32
103a -7.1318 107a -1.6543 10.23
103a -7.1318 108a -1.5735 49.06
104a -7.0383 106a -1.9596 1.43

7 singlet∆E (eV): 4.28Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 105a -2.3325 1.55
100a -7.4072 105a -2.3325 57.55
100a -7.4072 106a -1.9596 1.57
101a -7.2926 105a -2.3325 15.62
103a -7.1318 108a -1.5735 1.55
104a -7.0383 106a -1.9596 17.78

8 singlet∆E (eV): 4.35Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 105a -2.3325 32.84
101a -7.2926 105a -2.3325 13.84
101a -7.2926 106a -1.9596 7.13
104a -7.0383 105a -2.3325 2.47
104a -7.0383 106a -1.9596 39.44

9 singlet∆E (eV): 4.50Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2926 106a -1.9596 4.95
102a -7.1722 105a -2.3325 1.1
103a -7.1318 105a -2.3325 28.1
103a -7.1318 106a -1.9596 59.13
103a -7.1318 108a -1.5735 3.48

10 singlet∆E (eV): 4.53Osc. strength : 7.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 105a -2.3325 3.55
101a -7.2926 105a -2.3325 2.8
101a -7.2926 106a -1.9596 71.17
103a -7.1318 105a -2.3325 1.79
103a -7.1318 106a -1.9596 4.24
104a -7.0383 105a -2.3325 3.22
104a -7.0383 106a -1.9596 3.49
104a -7.0383 107a -1.6543 4.13
104a -7.0383 108a -1.5735 1.07

11 singlet∆E (eV): 4.60Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 105a -2.3325 22.41
100a -7.4072 106a -1.9596 5.05
102a -7.1722 105a -2.3325 10.51
102a -7.1722 106a -1.9596 55.31
102a -7.1722 107a -1.6543 1.58

12 singlet∆E (eV): 4.63Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 105a -2.3325 45.77
100a -7.4072 106a -1.9596 17.09
101a -7.2926 106a -1.9596 2.05
102a -7.1722 105a -2.3325 4.94
102a -7.1722 106a -1.9596 23.91

13 singlet∆E (eV): 4.66Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 105a -2.3325 26.47
100a -7.4072 106a -1.9596 66.35
104a -7.0383 107a -1.6543 2.85

14 singlet∆E (eV): 4.77Osc. strength : 4.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 106a -1.9596 6.74
101a -7.2926 106a -1.9596 6.72
104a -7.0383 107a -1.6543 76.07
104a -7.0383 108a -1.5735 4.91

15 singlet∆E (eV): 4.92Osc. strength : 2.64E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 106a -1.9596 7.27
101a -7.2926 107a -1.6543 9.36
104a -7.0383 107a -1.6543 8.65
104a -7.0383 108a -1.5735 67.72

16 singlet∆E (eV): 4.98Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 106a -1.9596 83.56
101a -7.2926 107a -1.6543 5.25
104a -7.0383 108a -1.5735 4.82

17 singlet∆E (eV): 5.02Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 107a -1.6543 1.77
103a -7.1318 107a -1.6543 83.28
103a -7.1318 108a -1.5735 11.82

18 singlet∆E (eV): 5.05Osc. strength : 1.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 107a -1.6543 15.3
100a -7.4072 108a -1.5735 12.38
101a -7.2926 105a -2.3325 2
101a -7.2926 107a -1.6543 42.81
101a -7.2926 108a -1.5735 16.1
104a -7.0383 108a -1.5735 3.16

19 singlet∆E (eV): 5.10Osc. strength : 1.78E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 106a -1.9596 1.61
99a -7.7674 109a -0.8330 2.04
100a -7.4072 107a -1.6543 1.33
100a -7.4072 108a -1.5735 8.68
101a -7.2926 107a -1.6543 20.62
101a -7.2926 108a -1.5735 51.39
102a -7.1722 108a -1.5735 1.24
104a -7.0383 108a -1.5735 5.92

20 singlet∆E (eV): 5.12Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2926 108a -1.5735 1.79
102a -7.1722 107a -1.6543 9.78
102a -7.1722 108a -1.5735 84.42
103a -7.1318 108a -1.5735 1.69

21 singlet∆E (eV): 5.13Osc. strength : 2.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 106a -1.9596 1
100a -7.4072 105a -2.3325 1.09
100a -7.4072 107a -1.6543 78.46
101a -7.2926 105a -2.3325 1.26
101a -7.2926 107a -1.6543 9
101a -7.2926 108a -1.5735 1.34
104a -7.0383 108a -1.5735 1.66

22 singlet∆E (eV): 5.17Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5444 105a -2.3325 1.36
99a -7.7674 106a -1.9596 1.16
99a -7.7674 109a -0.8330 3.75
100a -7.4072 108a -1.5735 59.74
100a -7.4072 109a -0.8330 1.2
100a -7.4072 110a -0.7052 2.68
101a -7.2926 107a -1.6543 1.45
101a -7.2926 108a -1.5735 21.84

23 singlet∆E (eV): 5.36Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 107a -1.6543 10.22
99a -7.7674 108a -1.5735 1.44
99a -7.7674 109a -0.8330 16.37
99a -7.7674 110a -0.7052 4.46
100a -7.4072 108a -1.5735 14.57
100a -7.4072 109a -0.8330 10.1
100a -7.4072 110a -0.7052 22.87
101a -7.2926 110a -0.7052 7
104a -7.0383 109a -0.8330 7.57
104a -7.0383 110a -0.7052 1.23

24 singlet∆E (eV): 5.41Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2995 106a -1.9596 1.67
97a -8.6831 105a -2.3325 1.57
98a -8.5444 105a -2.3325 3.61
99a -7.7674 107a -1.6543 74.28
99a -7.7674 109a -0.8330 2.07
100a -7.4072 109a -0.8330 1.48
100a -7.4072 110a -0.7052 2.86
104a -7.0383 109a -0.8330 2.29

25 singlet∆E (eV): 5.43Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 105a -2.3325 4.42
98a -8.5444 105a -2.3325 83.02
99a -7.7674 107a -1.6543 3.24
101a -7.2926 108a -1.5735 1.09

26 singlet∆E (eV): 5.53Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2995 106a -1.9596 2.28
96a -9.2995 108a -1.5735 1.3
97a -8.6831 105a -2.3325 28.36
99a -7.7674 108a -1.5735 51.73
104a -7.0383 109a -0.8330 7.32

27 singlet∆E (eV): 5.54Osc. strength : 8.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 106a -1.9596 3.26
95a -9.3246 105a -2.3325 3.23
95a -9.3246 107a -1.6543 1.14
96a -9.2995 105a -2.3325 8.84
96a -9.2995 106a -1.9596 8.54
96a -9.2995 107a -1.6543 1.74
96a -9.2995 108a -1.5735 2.81
97a -8.6831 105a -2.3325 41.61
97a -8.6831 106a -1.9596 1.65
99a -7.7674 106a -1.9596 1.16

28 singlet∆E (eV): 5.58Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2995 105a -2.3325 1.63
96a -9.2995 106a -1.9596 1.81
97a -8.6831 105a -2.3325 3.15
98a -8.5444 109a -0.8330 1.04
99a -7.7674 108a -1.5735 1.39
99a -7.7674 109a -0.8330 4.38
100a -7.4072 109a -0.8330 1.31
100a -7.4072 110a -0.7052 2.12
104a -7.0383 109a -0.8330 73.34
104a -7.0383 110a -0.7052 3.03

29 singlet∆E (eV): 5.61Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 105a -2.3325 22.56
94a -9.4439 106a -1.9596 7.03
94a -9.4439 107a -1.6543 6.33
95a -9.3246 105a -2.3325 24.25
95a -9.3246 106a -1.9596 11.09
95a -9.3246 107a -1.6543 5.36
96a -9.2995 106a -1.9596 7.57
97a -8.6831 105a -2.3325 2.29
97a -8.6831 106a -1.9596 1.21
99a -7.7674 107a -1.6543 6.76

30 singlet∆E (eV): 5.61Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 106a -1.9596 2.07
95a -9.3246 105a -2.3325 2.02
96a -9.2995 105a -2.3325 24.55
96a -9.2995 106a -1.9596 19.66
96a -9.2995 107a -1.6543 2.83
96a -9.2995 108a -1.5735 3.73
97a -8.6831 105a -2.3325 9.11
98a -8.5444 105a -2.3325 1.07
98a -8.5444 106a -1.9596 1.16
99a -7.7674 108a -1.5735 26.08

31 singlet∆E (eV): 5.72Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5444 106a -1.9596 1.63
99a -7.7674 109a -0.8330 1.05
100a -7.4072 110a -0.7052 2.02
101a -7.2926 110a -0.7052 1.08
104a -7.0383 109a -0.8330 2.06
104a -7.0383 110a -0.7052 88.89

32 singlet∆E (eV): 5.77Osc. strength : 8.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.1318 109a -0.8330 88.86
103a -7.1318 110a -0.7052 1.16
103a -7.1318 111a -0.3539 3.4
103a -7.1318 112a -0.0706 3.12

33 singlet∆E (eV): 5.82Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5444 106a -1.9596 78.66
98a -8.5444 107a -1.6543 2.21
98a -8.5444 108a -1.5735 4.83
101a -7.2926 109a -0.8330 2.91
104a -7.0383 110a -0.7052 1.15

34 singlet∆E (eV): 5.84Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 106a -1.9596 1.26
98a -8.5444 106a -1.9596 2.7
100a -7.4072 109a -0.8330 3.54
101a -7.2926 109a -0.8330 79.96
102a -7.1722 109a -0.8330 2.46
104a -7.0383 111a -0.3539 3.16
104a -7.0383 112a -0.0706 1.28

35 singlet∆E (eV): 5.85Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2926 109a -0.8330 1.95
102a -7.1722 109a -0.8330 92.75
102a -7.1722 110a -0.7052 1.01

36 singlet∆E (eV): 5.88Osc. strength : 5.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2926 109a -0.8330 5.21
101a -7.2926 112a -0.0706 7.48
104a -7.0383 111a -0.3539 74.64
104a -7.0383 112a -0.0706 2.79
104a -7.0383 114a 0.1555 2.13

37 singlet∆E (eV): 5.91Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 106a -1.9596 76.09
97a -8.6831 107a -1.6543 7.78
98a -8.5444 106a -1.9596 1.41
102a -7.1722 110a -0.7052 1.3
102a -7.1722 111a -0.3539 1

38 singlet∆E (eV): 5.93Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 106a -1.9596 2.28
97a -8.6831 107a -1.6543 1.3
102a -7.1722 110a -0.7052 9.4
102a -7.1722 111a -0.3539 9.74
102a -7.1722 112a -0.0706 7.39
102a -7.1722 114a 0.1555 2.25
103a -7.1318 109a -0.8330 4.68
103a -7.1318 110a -0.7052 38.08
103a -7.1318 111a -0.3539 13.48
103a -7.1318 112a -0.0706 4.25

39 singlet∆E (eV): 5.93Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 109a -0.8330 2.01
102a -7.1722 110a -0.7052 24.51
102a -7.1722 111a -0.3539 23.16
102a -7.1722 112a -0.0706 7
102a -7.1722 114a 0.1555 4.62
103a -7.1318 109a -0.8330 2.72
103a -7.1318 110a -0.7052 16.18
103a -7.1318 111a -0.3539 5.21
103a -7.1318 112a -0.0706 7.69

40 singlet∆E (eV): 5.96Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.1318 109a -0.8330 2.01
103a -7.1318 110a -0.7052 42.24
103a -7.1318 111a -0.3539 31.35
103a -7.1318 112a -0.0706 13.5
103a -7.1318 113a 0.0667 2.21
103a -7.1318 114a 0.1555 2.06
103a -7.1318 115a 0.4368 1.96

41 singlet∆E (eV): 5.98Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 110a -0.7052 8.21
101a -7.2926 109a -0.8330 1.9
101a -7.2926 110a -0.7052 46
101a -7.2926 111a -0.3539 17.12
101a -7.2926 114a 0.1555 1.34
104a -7.0383 112a -0.0706 17.98

42 singlet∆E (eV): 6.01Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 109a -0.8330 3.72
100a -7.4072 110a -0.7052 1.08
102a -7.1722 110a -0.7052 56.97
102a -7.1722 111a -0.3539 20.25
102a -7.1722 112a -0.0706 7.44
102a -7.1722 114a 0.1555 4.15

43 singlet∆E (eV): 6.02Osc. strength : 7.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3246 105a -2.3325 1.68
99a -7.7674 109a -0.8330 5.35
99a -7.7674 110a -0.7052 7.64
100a -7.4072 109a -0.8330 38.32
100a -7.4072 110a -0.7052 17.69
101a -7.2926 110a -0.7052 3.13
101a -7.2926 111a -0.3539 5.76
102a -7.1722 110a -0.7052 3.89
104a -7.0383 111a -0.3539 1.84
104a -7.0383 112a -0.0706 4.14

44 singlet∆E (eV): 6.04Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 110a -0.7052 3.8
100a -7.4072 109a -0.8330 10.64
100a -7.4072 111a -0.3539 1.56
101a -7.2926 110a -0.7052 30.39
101a -7.2926 111a -0.3539 19.18
101a -7.2926 114a 0.1555 1.7
102a -7.1722 110a -0.7052 2.08
104a -7.0383 112a -0.0706 17.97

45 singlet∆E (eV): 6.09Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 105a -2.3325 1.29
95a -9.3246 105a -2.3325 1.95
96a -9.2995 105a -2.3325 50.84
96a -9.2995 106a -1.9596 18.76
96a -9.2995 107a -1.6543 1.47
96a -9.2995 108a -1.5735 11.37
97a -8.6831 107a -1.6543 1.13
98a -8.5444 107a -1.6543 1.96
98a -8.5444 108a -1.5735 3.94

46 singlet∆E (eV): 6.16Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 106a -1.9596 4.02
94a -9.4439 107a -1.6543 7.01
95a -9.3246 105a -2.3325 40.05
95a -9.3246 106a -1.9596 17.88
95a -9.3246 107a -1.6543 6.55
96a -9.2995 105a -2.3325 1.6
96a -9.2995 107a -1.6543 1.04
97a -8.6831 107a -1.6543 5.5
98a -8.5444 108a -1.5735 6.03
100a -7.4072 109a -0.8330 1.93

47 singlet∆E (eV): 6.21Osc. strength : 8.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 105a -2.3325 10.41
94a -9.4439 106a -1.9596 1.56
95a -9.3246 105a -2.3325 2.34
98a -8.5444 107a -1.6543 74.3
98a -8.5444 108a -1.5735 2.53

48 singlet∆E (eV): 6.23Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 105a -2.3325 1.72
95a -9.3246 105a -2.3325 2.05
96a -9.2995 105a -2.3325 1.19
97a -8.6831 107a -1.6543 2.19
98a -8.5444 107a -1.6543 1.99
98a -8.5444 108a -1.5735 5.9
100a -7.4072 111a -0.3539 52.95
100a -7.4072 112a -0.0706 2.04
100a -7.4072 113a 0.0667 1.21
100a -7.4072 114a 0.1555 4.91

49 singlet∆E (eV): 6.25Osc. strength : 8.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 105a -2.3325 26.53
94a -9.4439 106a -1.9596 2.66
95a -9.3246 105a -2.3325 12.66
95a -9.3246 107a -1.6543 1.86
96a -9.2995 105a -2.3325 3.51
97a -8.6831 107a -1.6543 15.1
98a -8.5444 107a -1.6543 11.93
98a -8.5444 108a -1.5735 4.26
99a -7.7674 110a -0.7052 1.42
100a -7.4072 111a -0.3539 9.69

50 singlet∆E (eV): 6.26Osc. strength : 8.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 105a -2.3325 16.78
94a -9.4439 106a -1.9596 5.84
94a -9.4439 107a -1.6543 2.03
95a -9.3246 107a -1.6543 5.03
96a -9.2995 106a -1.9596 1.09
97a -8.6831 107a -1.6543 1.13
98a -8.5444 106a -1.9596 2
98a -8.5444 107a -1.6543 1.54
98a -8.5444 108a -1.5735 50.03
100a -7.4072 111a -0.3539 3.03

51 singlet∆E (eV): 6.36Osc. strength : 9.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 111a -0.3539 2.6
100a -7.4072 111a -0.3539 3.85
101a -7.2926 111a -0.3539 9.73
101a -7.2926 112a -0.0706 15.07
101a -7.2926 113a 0.0667 1.27
104a -7.0383 111a -0.3539 11.35
104a -7.0383 112a -0.0706 16.01
104a -7.0383 114a 0.1555 24.64
104a -7.0383 115a 0.4368 2.28
104a -7.0383 117a 0.5518 1.34

52 singlet∆E (eV): 6.37Osc. strength : 3.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 105a -2.3325 9.42
95a -9.3246 106a -1.9596 1.96
97a -8.6831 106a -1.9596 6.79
97a -8.6831 107a -1.6543 50.32
98a -8.5444 108a -1.5735 9.47
102a -7.1722 111a -0.3539 3.09

53 singlet∆E (eV): 6.39Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2995 106a -1.9596 3.57
96a -9.2995 108a -1.5735 2.05
97a -8.6831 108a -1.5735 85.86

54 singlet∆E (eV): 6.40Osc. strength : 3.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 110a -0.7052 1.31
100a -7.4072 112a -0.0706 5.66
100a -7.4072 113a 0.0667 44.37
100a -7.4072 115a 0.4368 9.28
100a -7.4072 116a 0.4944 10.05
100a -7.4072 119a 0.7265 4.09
101a -7.2926 112a -0.0706 1.16
101a -7.2926 113a 0.0667 10.44
101a -7.2926 115a 0.4368 1.62
101a -7.2926 116a 0.4944 1.94

55 singlet∆E (eV): 6.44Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 112a -0.0706 1.33
103a -7.1318 111a -0.3539 39.68
103a -7.1318 112a -0.0706 36.19
103a -7.1318 113a 0.0667 1.58
103a -7.1318 114a 0.1555 4.79
103a -7.1318 115a 0.4368 4.03
103a -7.1318 118a 0.6925 2.47
104a -7.0383 113a 0.0667 2

56 singlet∆E (eV): 6.45Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 111a -0.3539 1.83
101a -7.2926 111a -0.3539 4.3
101a -7.2926 113a 0.0667 1.08
101a -7.2926 115a 0.4368 1.07
103a -7.1318 111a -0.3539 1.59
103a -7.1318 112a -0.0706 2.11
104a -7.0383 112a -0.0706 14.28
104a -7.0383 113a 0.0667 55.2
104a -7.0383 115a 0.4368 6.2

57 singlet∆E (eV): 6.46Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 111a -0.3539 7.66
100a -7.4072 114a 0.1555 1.04
101a -7.2926 111a -0.3539 23.53
101a -7.2926 112a -0.0706 2.59
101a -7.2926 114a 0.1555 3.97
101a -7.2926 116a 0.4944 1.78
101a -7.2926 117a 0.5518 1.34
104a -7.0383 112a -0.0706 9.89
104a -7.0383 113a 0.0667 19.37
104a -7.0383 114a 0.1555 19.32

58 singlet∆E (eV): 6.49Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 107a -1.6543 4.48
95a -9.3246 106a -1.9596 5.62
95a -9.3246 107a -1.6543 3.87
96a -9.2995 106a -1.9596 10.69
96a -9.2995 107a -1.6543 2.66
96a -9.2995 108a -1.5735 20.74
97a -8.6831 108a -1.5735 3.04
102a -7.1722 111a -0.3539 17.37
102a -7.1722 112a -0.0706 13.65
102a -7.1722 114a 0.1555 7.34

59 singlet∆E (eV): 6.49Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 107a -1.6543 3.22
95a -9.3246 106a -1.9596 1.72
95a -9.3246 107a -1.6543 2.62
96a -9.2995 106a -1.9596 11.31
96a -9.2995 107a -1.6543 3
96a -9.2995 108a -1.5735 21.1
97a -8.6831 107a -1.6543 2.64
97a -8.6831 108a -1.5735 1.14
102a -7.1722 111a -0.3539 19.12
102a -7.1722 112a -0.0706 14.84

60 singlet∆E (eV): 6.50Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 105a -2.3325 1.59
94a -9.4439 106a -1.9596 5.17
94a -9.4439 107a -1.6543 11.38
94a -9.4439 108a -1.5735 2
95a -9.3246 106a -1.9596 34.04
95a -9.3246 107a -1.6543 19.05
96a -9.2995 106a -1.9596 5.49
96a -9.2995 107a -1.6543 5.62
96a -9.2995 108a -1.5735 7.81
97a -8.6831 108a -1.5735 2.17

61 singlet∆E (eV): 6.59Osc. strength : 9.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 106a -1.9596 5.54
95a -9.3246 106a -1.9596 1.33
99a -7.7674 111a -0.3539 3.01
101a -7.2926 112a -0.0706 7
103a -7.1318 112a -0.0706 8.85
103a -7.1318 113a 0.0667 39.39
103a -7.1318 115a 0.4368 14.1
103a -7.1318 116a 0.4944 1.77
103a -7.1318 121a 0.8162 3.96
104a -7.0383 114a 0.1555 2.68

62 singlet∆E (eV): 6.60Osc. strength : 9.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 105a -2.3325 1.63
94a -9.4439 106a -1.9596 44.24
94a -9.4439 107a -1.6543 1.95
95a -9.3246 105a -2.3325 3
95a -9.3246 106a -1.9596 11.84
95a -9.3246 107a -1.6543 1.74
99a -7.7674 111a -0.3539 1.96
100a -7.4072 112a -0.0706 1.16
101a -7.2926 112a -0.0706 15.63
101a -7.2926 113a 0.0667 1.3

63 singlet∆E (eV): 6.61Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 106a -1.9596 9.29
95a -9.3246 106a -1.9596 3.95
99a -7.7674 111a -0.3539 13.81
99a -7.7674 113a 0.0667 1.27
99a -7.7674 114a 0.1555 1.41
101a -7.2926 112a -0.0706 18.49
101a -7.2926 113a 0.0667 4.61
102a -7.1722 113a 0.0667 2.84
103a -7.1318 112a -0.0706 2.13
103a -7.1318 113a 0.0667 10.95

64 singlet∆E (eV): 6.63Osc. strength : 4.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 106a -1.9596 1.52
101a -7.2926 113a 0.0667 1.66
102a -7.1722 112a -0.0706 22.94
102a -7.1722 113a 0.0667 23.9
102a -7.1722 114a 0.1555 20.49
102a -7.1722 116a 0.4944 9.69
102a -7.1722 119a 0.7265 4.43
102a -7.1722 120a 0.8023 2.74

65 singlet∆E (eV): 6.63Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 106a -1.9596 1.16
99a -7.7674 109a -0.8330 1.27
99a -7.7674 111a -0.3539 43.37
99a -7.7674 112a -0.0706 1.22
99a -7.7674 113a 0.0667 2.22
99a -7.7674 114a 0.1555 3.25
100a -7.4072 112a -0.0706 6.52
101a -7.2926 112a -0.0706 7.53
101a -7.2926 113a 0.0667 4.02
101a -7.2926 114a 0.1555 7.1

66 singlet∆E (eV): 6.67Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 109a -0.8330 1.44
99a -7.7674 111a -0.3539 1.72
99a -7.7674 113a 0.0667 2.33
100a -7.4072 110a -0.7052 1.12
100a -7.4072 111a -0.3539 1.15
100a -7.4072 112a -0.0706 6.07
100a -7.4072 113a 0.0667 5.89
101a -7.2926 112a -0.0706 1.71
101a -7.2926 113a 0.0667 4.97
101a -7.2926 114a 0.1555 18.55

67 singlet∆E (eV): 6.67Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 110a -0.7052 5.49
99a -7.7674 111a -0.3539 6.61
100a -7.4072 109a -0.8330 1.48
100a -7.4072 110a -0.7052 1.28
100a -7.4072 111a -0.3539 1.15
100a -7.4072 112a -0.0706 39.93
100a -7.4072 113a 0.0667 6.15
101a -7.2926 111a -0.3539 1.01
101a -7.2926 114a 0.1555 1.52
104a -7.0383 114a 0.1555 10.13

68 singlet∆E (eV): 6.69Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 121a 0.8162 1.01
103a -7.1318 113a 0.0667 14.51
103a -7.1318 115a 0.4368 1.51
103a -7.1318 118a 0.6925 10.59
103a -7.1318 120a 0.8023 13.34
103a -7.1318 121a 0.8162 48.17
103a -7.1318 122a 0.9424 2.04

69 singlet∆E (eV): 6.71Osc. strength : 7.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 113a 0.0667 2.28
100a -7.4072 112a -0.0706 2.66
101a -7.2926 112a -0.0706 3.21
101a -7.2926 113a 0.0667 9.38
101a -7.2926 114a 0.1555 1.89
101a -7.2926 115a 0.4368 3.8
101a -7.2926 120a 0.8023 2.07
102a -7.1722 120a 0.8023 2.93
104a -7.0383 113a 0.0667 6.53
104a -7.0383 114a 0.1555 6.89

70 singlet∆E (eV): 6.71Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 112a -0.0706 4.59
102a -7.1722 113a 0.0667 1.79
102a -7.1722 114a 0.1555 6.48
102a -7.1722 116a 0.4944 2.23
102a -7.1722 118a 0.6925 7.09
102a -7.1722 119a 0.7265 12.14
102a -7.1722 120a 0.8023 46.37
102a -7.1722 121a 0.8162 5.93
102a -7.1722 122a 0.9424 1.43

71 singlet∆E (eV): 6.73Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 114a 0.1555 1.66
103a -7.1318 112a -0.0706 12.08
103a -7.1318 113a 0.0667 4.2
103a -7.1318 114a 0.1555 61
103a -7.1318 115a 0.4368 4.69
103a -7.1318 116a 0.4944 8.58
103a -7.1318 121a 0.8162 1.95

72 singlet∆E (eV): 6.75Osc. strength : 3.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 109a -0.8330 13.66
99a -7.7674 110a -0.7052 1.72
99a -7.7674 111a -0.3539 1.03
99a -7.7674 113a 0.0667 3.36
100a -7.4072 110a -0.7052 7.31
100a -7.4072 112a -0.0706 4.52
101a -7.2926 113a 0.0667 6.86
101a -7.2926 117a 0.5518 1.44
101a -7.2926 118a 0.6925 1.64
101a -7.2926 121a 0.8162 5.22

73 singlet∆E (eV): 6.76Osc. strength : 7.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 112a -0.0706 6.43
102a -7.1722 113a 0.0667 49.22
102a -7.1722 114a 0.1555 21.42
102a -7.1722 117a 0.5518 9.01
102a -7.1722 118a 0.6925 1.8

74 singlet∆E (eV): 6.77Osc. strength : 1.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 105a -2.3325 2.57
99a -7.7674 109a -0.8330 12.16
99a -7.7674 110a -0.7052 6.56
99a -7.7674 112a -0.0706 2
100a -7.4072 109a -0.8330 1.7
100a -7.4072 110a -0.7052 8.18
100a -7.4072 111a -0.3539 1.38
100a -7.4072 112a -0.0706 7.03
100a -7.4072 113a 0.0667 1.12
101a -7.2926 112a -0.0706 1.31

75 singlet∆E (eV): 6.79Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 113a 0.0667 1.49
100a -7.4072 112a -0.0706 2.48
100a -7.4072 120a 0.8023 1.65
101a -7.2926 112a -0.0706 2.16
101a -7.2926 113a 0.0667 5.18
101a -7.2926 114a 0.1555 4.35
101a -7.2926 119a 0.7265 4.6
101a -7.2926 120a 0.8023 13.86
102a -7.1722 113a 0.0667 1.14
104a -7.0383 113a 0.0667 1.29

76 singlet∆E (eV): 6.82Osc. strength : 2.97E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 105a -2.3325 2.48
97a -8.6831 110a -0.7052 1.12
98a -8.5444 109a -0.8330 15.28
99a -7.7674 109a -0.8330 8.76
99a -7.7674 110a -0.7052 22.03
99a -7.7674 111a -0.3539 4.65
99a -7.7674 112a -0.0706 1.71
99a -7.7674 115a 0.4368 1.3
100a -7.4072 109a -0.8330 4.01
100a -7.4072 110a -0.7052 1.26

77 singlet∆E (eV): 6.84Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 105a -2.3325 12.65
98a -8.5444 109a -0.8330 5.37
99a -7.7674 109a -0.8330 4.01
99a -7.7674 110a -0.7052 3.96
99a -7.7674 113a 0.0667 5.84
100a -7.4072 110a -0.7052 1.17
100a -7.4072 113a 0.0667 2.69
100a -7.4072 114a 0.1555 4.9
100a -7.4072 116a 0.4944 1.17
101a -7.2926 113a 0.0667 10.4

78 singlet∆E (eV): 6.85Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 105a -2.3325 66.91
93a -9.9604 106a -1.9596 2.42
97a -8.6831 109a -0.8330 1.16
98a -8.5444 109a -0.8330 1.25
99a -7.7674 109a -0.8330 1.08
100a -7.4072 114a 0.1555 9.68
101a -7.2926 114a 0.1555 5.28

79 singlet∆E (eV): 6.87Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 105a -2.3325 6.28
98a -8.5444 109a -0.8330 1.79
99a -7.7674 109a -0.8330 1.7
99a -7.7674 113a 0.0667 3.94
99a -7.7674 115a 0.4368 1.2
100a -7.4072 111a -0.3539 5.02
100a -7.4072 114a 0.1555 53.74
101a -7.2926 113a 0.0667 4.25
101a -7.2926 117a 0.5518 1.35
104a -7.0383 115a 0.4368 1.52

80 singlet∆E (eV): 6.88Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 105a -2.3325 1.52
94a -9.4439 109a -0.8330 3.75
95a -9.3246 108a -1.5735 4.08
95a -9.3246 109a -0.8330 7.46
97a -8.6831 109a -0.8330 17.31
98a -8.5444 109a -0.8330 35.53
99a -7.7674 110a -0.7052 8.77
100a -7.4072 109a -0.8330 3.04
100a -7.4072 112a -0.0706 1.4
100a -7.4072 114a 0.1555 1.54

81 singlet∆E (eV): 6.93Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 108a -1.5735 1.06
95a -9.3246 107a -1.6543 2.78
95a -9.3246 108a -1.5735 7.21
96a -9.2995 107a -1.6543 49.96
96a -9.2995 108a -1.5735 9.88
99a -7.7674 113a 0.0667 1.63
103a -7.1318 113a 0.0667 1.85
103a -7.1318 115a 0.4368 5.16
104a -7.0383 116a 0.4944 2.37
104a -7.0383 117a 0.5518 2.31

82 singlet∆E (eV): 6.93Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2995 107a -1.6543 20.54
96a -9.2995 108a -1.5735 4.72
99a -7.7674 113a 0.0667 10.36
99a -7.7674 115a 0.4368 1.7
101a -7.2926 112a -0.0706 1.29
101a -7.2926 120a 0.8023 1.37
103a -7.1318 113a 0.0667 4.26
103a -7.1318 114a 0.1555 2.32
103a -7.1318 115a 0.4368 13.73
103a -7.1318 122a 0.9424 1.8

83 singlet∆E (eV): 6.94Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3246 108a -1.5735 1.6
99a -7.7674 113a 0.0667 2.41
100a -7.4072 112a -0.0706 1.07
100a -7.4072 114a 0.1555 3.54
101a -7.2926 113a 0.0667 3.35
101a -7.2926 114a 0.1555 3.4
101a -7.2926 116a 0.4944 2.97
101a -7.2926 120a 0.8023 1.04
103a -7.1318 113a 0.0667 8.02
103a -7.1318 114a 0.1555 4.95

84 singlet∆E (eV): 6.95Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3246 108a -1.5735 1.86
96a -9.2995 107a -1.6543 2.11
99a -7.7674 112a -0.0706 10.9
99a -7.7674 113a 0.0667 22.98
99a -7.7674 115a 0.4368 5.98
99a -7.7674 116a 0.4944 3.38
99a -7.7674 119a 0.7265 1.31
101a -7.2926 113a 0.0667 7.01
101a -7.2926 116a 0.4944 1.37
103a -7.1318 115a 0.4368 1.2

85 singlet∆E (eV): 6.97Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 107a -1.6543 5.13
95a -9.3246 107a -1.6543 10.16
95a -9.3246 108a -1.5735 57.42
96a -9.2995 107a -1.6543 3.19
96a -9.2995 108a -1.5735 3.34
97a -8.6831 109a -0.8330 1.58
98a -8.5444 110a -0.7052 1.2
103a -7.1318 115a 0.4368 4.14

86 singlet∆E (eV): 6.99Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 113a 0.0667 1.93
100a -7.4072 114a 0.1555 2.56
100a -7.4072 119a 0.7265 1.19
101a -7.2926 112a -0.0706 2.52
101a -7.2926 114a 0.1555 9.02
101a -7.2926 116a 0.4944 4.36
101a -7.2926 117a 0.5518 1.57
101a -7.2926 120a 0.8023 2.57
103a -7.1318 114a 0.1555 1.38
103a -7.1318 115a 0.4368 2.37

87 singlet∆E (eV): 7.00Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 112a -0.0706 6.91
99a -7.7674 113a 0.0667 1.24
100a -7.4072 112a -0.0706 2.12
100a -7.4072 113a 0.0667 16.11
100a -7.4072 115a 0.4368 1.82
100a -7.4072 116a 0.4944 8.96
100a -7.4072 117a 0.5518 1.22
100a -7.4072 119a 0.7265 8.19
101a -7.2926 113a 0.0667 1.34
101a -7.2926 116a 0.4944 2.57

88 singlet∆E (eV): 7.01Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 113a 0.0667 2.7
100a -7.4072 114a 0.1555 1.01
100a -7.4072 116a 0.4944 4.33
100a -7.4072 119a 0.7265 3.76
101a -7.2926 113a 0.0667 1.5
101a -7.2926 114a 0.1555 1.24
102a -7.1722 112a -0.0706 2.43
102a -7.1722 113a 0.0667 7.5
102a -7.1722 116a 0.4944 8.24
102a -7.1722 117a 0.5518 27.12

89 singlet∆E (eV): 7.02Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 109a -0.8330 5.02
98a -8.5444 109a -0.8330 1.79
98a -8.5444 110a -0.7052 1.95
100a -7.4072 113a 0.0667 1.68
100a -7.4072 116a 0.4944 3.38
100a -7.4072 119a 0.7265 2.03
101a -7.2926 113a 0.0667 1.17
101a -7.2926 117a 0.5518 1.01
101a -7.2926 119a 0.7265 1.31
103a -7.1318 112a -0.0706 1.19

90 singlet∆E (eV): 7.04Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 105a -2.3325 1.05
95a -9.3246 108a -1.5735 2.19
95a -9.3246 109a -0.8330 1.2
95a -9.3246 110a -0.7052 1.79
97a -8.6831 109a -0.8330 28.09
97a -8.6831 110a -0.7052 3.6
98a -8.5444 109a -0.8330 17.51
98a -8.5444 110a -0.7052 19.52
99a -7.7674 112a -0.0706 1.96
103a -7.1318 116a 0.4944 4.69

91 singlet∆E (eV): 7.04Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 109a -0.8330 6.29
98a -8.5444 109a -0.8330 3.88
100a -7.4072 116a 0.4944 2.85
101a -7.2926 113a 0.0667 8.01
101a -7.2926 116a 0.4944 3.24
101a -7.2926 117a 0.5518 5.08
101a -7.2926 118a 0.6925 2.21
101a -7.2926 119a 0.7265 1.29
101a -7.2926 120a 0.8023 1.86
102a -7.1722 116a 0.4944 1.29

92 singlet∆E (eV): 7.07Osc. strength : 5.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 105a -2.3325 1.18
97a -8.6831 109a -0.8330 11.5
97a -8.6831 110a -0.7052 2.93
98a -8.5444 109a -0.8330 2.92
98a -8.5444 110a -0.7052 18.28
99a -7.7674 110a -0.7052 2.21
99a -7.7674 111a -0.3539 2.78
99a -7.7674 112a -0.0706 26.66
99a -7.7674 113a 0.0667 2.51
100a -7.4072 113a 0.0667 1.18

93 singlet∆E (eV): 7.08Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 105a -2.3325 4.17
94a -9.4439 107a -1.6543 1.49
94a -9.4439 108a -1.5735 14.01
94a -9.4439 110a -0.7052 1.41
95a -9.3246 108a -1.5735 3.93
95a -9.3246 110a -0.7052 1.84
97a -8.6831 109a -0.8330 9.04
97a -8.6831 110a -0.7052 11.61
98a -8.5444 109a -0.8330 1
98a -8.5444 110a -0.7052 10.93

94 singlet∆E (eV): 7.09Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 105a -2.3325 3.61
94a -9.4439 107a -1.6543 18.1
94a -9.4439 108a -1.5735 41.9
95a -9.3246 107a -1.6543 3.27
95a -9.3246 108a -1.5735 5.87
95a -9.3246 110a -0.7052 1.01
96a -9.2995 108a -1.5735 1.18
97a -8.6831 110a -0.7052 4.18
98a -8.5444 110a -0.7052 6.81
99a -7.7674 112a -0.0706 4.26

95 singlet∆E (eV): 7.09Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 105a -2.3325 78.43
93a -9.9604 106a -1.9596 1.04
94a -9.4439 107a -1.6543 3.98
94a -9.4439 108a -1.5735 2.39
95a -9.3246 107a -1.6543 2.78
97a -8.6831 110a -0.7052 1.04

96 singlet∆E (eV): 7.12Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.1318 112a -0.0706 2.3
103a -7.1318 113a 0.0667 1.26
103a -7.1318 114a 0.1555 1.09
103a -7.1318 115a 0.4368 1.18
103a -7.1318 116a 0.4944 19.58
103a -7.1318 117a 0.5518 29.32
103a -7.1318 118a 0.6925 18.69
103a -7.1318 119a 0.7265 8.1
103a -7.1318 121a 0.8162 2.77
103a -7.1318 123a 0.9581 1.17

97 singlet∆E (eV): 7.14Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 110a -0.7052 1.64
98a -8.5444 110a -0.7052 3.91
99a -7.7674 110a -0.7052 1.17
100a -7.4072 115a 0.4368 14.8
100a -7.4072 116a 0.4944 9.32
100a -7.4072 117a 0.5518 2.32
100a -7.4072 122a 0.9424 2.04
101a -7.2926 115a 0.4368 39.16
104a -7.0383 115a 0.4368 3.8
104a -7.0383 123a 0.9581 4.2

98 singlet∆E (eV): 7.14Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 105a -2.3325 1.18
94a -9.4439 107a -1.6543 13.49
94a -9.4439 108a -1.5735 16.05
95a -9.3246 107a -1.6543 14.57
95a -9.3246 108a -1.5735 2.7
95a -9.3246 109a -0.8330 1.22
97a -8.6831 109a -0.8330 2.77
100a -7.4072 115a 0.4368 3.62
101a -7.2926 116a 0.4944 1.43
101a -7.2926 117a 0.5518 3.38

99 singlet∆E (eV): 7.14Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 107a -1.6543 10.91
94a -9.4439 108a -1.5735 12.2
95a -9.3246 107a -1.6543 11.21
95a -9.3246 108a -1.5735 2.43
97a -8.6831 109a -0.8330 1.59
97a -8.6831 110a -0.7052 3.12
100a -7.4072 115a 0.4368 4.92
101a -7.2926 116a 0.4944 1.77
101a -7.2926 117a 0.5518 5.05
102a -7.1722 115a 0.4368 6.76

100 singlet∆E (eV): 7.15Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 115a 0.4368 3.94
101a -7.2926 116a 0.4944 1.76
101a -7.2926 117a 0.5518 2.55
102a -7.1722 113a 0.0667 1.03
102a -7.1722 114a 0.1555 5.16
102a -7.1722 115a 0.4368 16.44
102a -7.1722 116a 0.4944 25.7
102a -7.1722 117a 0.5518 4.91
102a -7.1722 118a 0.6925 1.78
102a -7.1722 119a 0.7265 2.61

101 singlet∆E (eV): 7.17Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 110a -0.7052 2.6
98a -8.5444 110a -0.7052 1.19
99a -7.7674 113a 0.0667 1.1
99a -7.7674 114a 0.1555 3.21
100a -7.4072 114a 0.1555 1.88
100a -7.4072 115a 0.4368 8.19
101a -7.2926 114a 0.1555 2.9
101a -7.2926 115a 0.4368 7.58
101a -7.2926 116a 0.4944 13.08
101a -7.2926 122a 0.9424 1.54

102 singlet∆E (eV): 7.18Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 110a -0.7052 1.47
99a -7.7674 114a 0.1555 1.07
102a -7.1722 112a -0.0706 1.64
102a -7.1722 113a 0.0667 1.63
102a -7.1722 115a 0.4368 41.92
102a -7.1722 116a 0.4944 11.52
102a -7.1722 118a 0.6925 14.73
102a -7.1722 119a 0.7265 7.67
102a -7.1722 121a 0.8162 1.78
102a -7.1722 122a 0.9424 5.85

103 singlet∆E (eV): 7.19Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 105a -2.3325 1.52
93a -9.9604 106a -1.9596 32.04
97a -8.6831 110a -0.7052 33.63
98a -8.5444 110a -0.7052 12.75
99a -7.7674 114a 0.1555 1.72
100a -7.4072 115a 0.4368 2.56
100a -7.4072 117a 0.5518 1.25
101a -7.2926 116a 0.4944 1.52

104 singlet∆E (eV): 7.20Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 105a -2.3325 1.53
92a -10.2167 105a -2.3325 1.25
93a -9.9604 105a -2.3325 2.14
93a -9.9604 106a -1.9596 55.53
97a -8.6831 110a -0.7052 13.45
98a -8.5444 110a -0.7052 6.73
99a -7.7674 114a 0.1555 4.6
101a -7.2926 116a 0.4944 1.21

105 singlet∆E (eV): 7.22Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 114a 0.1555 4.22
100a -7.4072 112a -0.0706 1.48
100a -7.4072 115a 0.4368 1.02
100a -7.4072 117a 0.5518 1.46
100a -7.4072 119a 0.7265 1.8
101a -7.2926 117a 0.5518 27.04
101a -7.2926 118a 0.6925 2.31
101a -7.2926 119a 0.7265 6.28
101a -7.2926 122a 0.9424 1.57
102a -7.1722 116a 0.4944 1.08

106 singlet∆E (eV): 7.23Osc. strength : 2.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 106a -1.9596 1.46
97a -8.6831 110a -0.7052 1.56
98a -8.5444 110a -0.7052 1.63
98a -8.5444 111a -0.3539 1.91
99a -7.7674 111a -0.3539 2.02
99a -7.7674 112a -0.0706 1.28
99a -7.7674 114a 0.1555 27.68
99a -7.7674 116a 0.4944 1.59
100a -7.4072 115a 0.4368 1.1
100a -7.4072 116a 0.4944 6.42

107 singlet∆E (eV): 7.24Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 114a 0.1555 2.68
100a -7.4072 115a 0.4368 3.31
100a -7.4072 116a 0.4944 1.29
101a -7.2926 115a 0.4368 6.1
101a -7.2926 116a 0.4944 3.47
101a -7.2926 118a 0.6925 1.05
102a -7.1722 113a 0.0667 1.3
102a -7.1722 114a 0.1555 5.3
102a -7.1722 115a 0.4368 12.71
102a -7.1722 116a 0.4944 5.43

108 singlet∆E (eV): 7.25Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 114a 0.1555 11.36
100a -7.4072 115a 0.4368 12.34
100a -7.4072 116a 0.4944 2.15
101a -7.2926 114a 0.1555 1.55
101a -7.2926 115a 0.4368 12.5
101a -7.2926 116a 0.4944 10.18
102a -7.1722 114a 0.1555 1.94
102a -7.1722 115a 0.4368 4.43
102a -7.1722 116a 0.4944 2.53
102a -7.1722 117a 0.5518 3.49

109 singlet∆E (eV): 7.28Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 110a -0.7052 2.03
98a -8.5444 110a -0.7052 1.72
98a -8.5444 111a -0.3539 1.19
99a -7.7674 110a -0.7052 1.09
99a -7.7674 112a -0.0706 1.32
99a -7.7674 114a 0.1555 17.02
100a -7.4072 112a -0.0706 1.67
100a -7.4072 114a 0.1555 1.23
100a -7.4072 115a 0.4368 7.25
100a -7.4072 116a 0.4944 1.76

110 singlet∆E (eV): 7.29Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 114a 0.1555 1.83
100a -7.4072 117a 0.5518 2.69
101a -7.2926 118a 0.6925 3.07
102a -7.1722 116a 0.4944 1.05
103a -7.1318 114a 0.1555 1.01
103a -7.1318 116a 0.4944 2.13
103a -7.1318 117a 0.5518 3.34
103a -7.1318 118a 0.6925 6.27
103a -7.1318 119a 0.7265 16.22
103a -7.1318 120a 0.8023 3.13

111 singlet∆E (eV): 7.29Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 117a 0.5518 5.45
101a -7.2926 115a 0.4368 1.4
101a -7.2926 117a 0.5518 7.99
101a -7.2926 118a 0.6925 5.71
101a -7.2926 121a 0.8162 1.12
101a -7.2926 123a 0.9581 1.45
103a -7.1318 117a 0.5518 7.21
103a -7.1318 119a 0.7265 15.23
103a -7.1318 120a 0.8023 3.08
103a -7.1318 123a 0.9581 10.84

112 singlet∆E (eV): 7.30Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 117a 0.5518 7.22
101a -7.2926 118a 0.6925 1.05
102a -7.1722 117a 0.5518 1.22
102a -7.1722 118a 0.6925 1.05
103a -7.1318 116a 0.4944 5.06
103a -7.1318 117a 0.5518 41.71
103a -7.1318 118a 0.6925 13.62
103a -7.1318 119a 0.7265 3.79
103a -7.1318 121a 0.8162 5.4
103a -7.1318 122a 0.9424 2.31

113 singlet∆E (eV): 7.32Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 105a -2.3325 1.56
90a -10.5434 105a -2.3325 7.48
91a -10.4401 105a -2.3325 53.65
94a -9.4439 109a -0.8330 5.62
95a -9.3246 109a -0.8330 10.92
96a -9.2995 109a -0.8330 1.32
97a -8.6831 109a -0.8330 2.59
101a -7.2926 116a 0.4944 1.32
104a -7.0383 123a 0.9581 1.1

114 singlet∆E (eV): 7.33Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 105a -2.3325 5.46
98a -8.5444 111a -0.3539 3.92
99a -7.7674 114a 0.1555 1.48
99a -7.7674 116a 0.4944 1.12
99a -7.7674 119a 0.7265 1.58
100a -7.4072 115a 0.4368 1.43
101a -7.2926 115a 0.4368 2.91
101a -7.2926 116a 0.4944 13.2
101a -7.2926 122a 0.9424 1.55
101a -7.2926 123a 0.9581 3.12

115 singlet∆E (eV): 7.34Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 105a -2.3325 1.37
91a -10.4401 105a -2.3325 18.21
94a -9.4439 108a -1.5735 1.12
94a -9.4439 109a -0.8330 15.96
95a -9.3246 109a -0.8330 31.53
95a -9.3246 110a -0.7052 1.63
96a -9.2995 109a -0.8330 2.03
97a -8.6831 109a -0.8330 4.39
97a -8.6831 110a -0.7052 4.62
98a -8.5444 109a -0.8330 4

116 singlet∆E (eV): 7.35Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5444 111a -0.3539 50.27
98a -8.5444 112a -0.0706 3.67
98a -8.5444 113a 0.0667 2.44
99a -7.7674 113a 0.0667 1.58
99a -7.7674 114a 0.1555 1.7
99a -7.7674 115a 0.4368 5.34
100a -7.4072 115a 0.4368 2.32
101a -7.2926 115a 0.4368 5.62
101a -7.2926 117a 0.5518 1.13
102a -7.1722 123a 0.9581 1.52

117 singlet∆E (eV): 7.37Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5444 111a -0.3539 8.2
102a -7.1722 115a 0.4368 4.91
102a -7.1722 116a 0.4944 2.65
102a -7.1722 117a 0.5518 1.68
102a -7.1722 119a 0.7265 3.62
102a -7.1722 122a 0.9424 11.61
102a -7.1722 123a 0.9581 44.99
102a -7.1722 127a 1.4210 1
102a -7.1722 129a 1.6156 2.27
102a -7.1722 130a 1.7031 1.07

118 singlet∆E (eV): 7.39Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5444 111a -0.3539 1.16
100a -7.4072 116a 0.4944 16.15
100a -7.4072 117a 0.5518 2.89
100a -7.4072 118a 0.6925 8.79
100a -7.4072 119a 0.7265 8.96
100a -7.4072 120a 0.8023 2.96
100a -7.4072 121a 0.8162 2
100a -7.4072 122a 0.9424 1.98
101a -7.2926 118a 0.6925 23.85
101a -7.2926 119a 0.7265 1.71

119 singlet∆E (eV): 7.40Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5444 111a -0.3539 8.59
99a -7.7674 113a 0.0667 2.39
99a -7.7674 115a 0.4368 4.42
99a -7.7674 116a 0.4944 2.18
99a -7.7674 119a 0.7265 1.62
100a -7.4072 116a 0.4944 2.66
100a -7.4072 117a 0.5518 5.08
100a -7.4072 118a 0.6925 1.94
101a -7.2926 117a 0.5518 2.39
101a -7.2926 118a 0.6925 2.96

120 singlet∆E (eV): 7.42Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 116a 0.4944 2.51
100a -7.4072 117a 0.5518 5.77
100a -7.4072 118a 0.6925 1.25
100a -7.4072 119a 0.7265 1.83
101a -7.2926 117a 0.5518 1.38
101a -7.2926 118a 0.6925 4.74
101a -7.2926 119a 0.7265 6.64
101a -7.2926 120a 0.8023 1.06
101a -7.2926 123a 0.9581 2.62
102a -7.1722 116a 0.4944 4.74

121 singlet∆E (eV): 7.43Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 105a -2.3325 4.32
90a -10.5434 105a -2.3325 22.89
91a -10.4401 105a -2.3325 3.26
91a -10.4401 106a -1.9596 2.51
92a -10.2167 106a -1.9596 46.29
101a -7.2926 118a 0.6925 3
101a -7.2926 119a 0.7265 1.05
104a -7.0383 124a 1.1329 3.09

122 singlet∆E (eV): 7.44Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 106a -1.9596 16.35
97a -8.6831 111a -0.3539 1.44
100a -7.4072 116a 0.4944 2.65
100a -7.4072 119a 0.7265 9.24
100a -7.4072 122a 0.9424 1.14
101a -7.2926 117a 0.5518 1.37
101a -7.2926 118a 0.6925 4.66
101a -7.2926 119a 0.7265 5.92
101a -7.2926 123a 0.9581 6.84
101a -7.2926 125a 1.2671 1.49

123 singlet∆E (eV): 7.45Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.5444 111a -0.3539 4.31
99a -7.7674 112a -0.0706 3.32
99a -7.7674 113a 0.0667 8.59
99a -7.7674 115a 0.4368 14.68
99a -7.7674 116a 0.4944 13.85
99a -7.7674 117a 0.5518 2.12
99a -7.7674 119a 0.7265 10.58
99a -7.7674 121a 0.8162 1.49
100a -7.4072 117a 0.5518 2.12
101a -7.2926 118a 0.6925 1.25

124 singlet∆E (eV): 7.46Osc. strength : 5.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 105a -2.3325 3.81
92a -10.2167 106a -1.9596 4.25
100a -7.4072 119a 0.7265 1.65
101a -7.2926 123a 0.9581 1.54
103a -7.1318 115a 0.4368 2.37
103a -7.1318 117a 0.5518 1.49
103a -7.1318 118a 0.6925 7.16
103a -7.1318 119a 0.7265 12.24
103a -7.1318 120a 0.8023 3.69
103a -7.1318 121a 0.8162 2.01

125 singlet∆E (eV): 7.48Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 105a -2.3325 41.52
91a -10.4401 105a -2.3325 2.11
92a -10.2167 106a -1.9596 17.6
95a -9.3246 110a -0.7052 1.03
97a -8.6831 111a -0.3539 15.77
97a -8.6831 112a -0.0706 1.24
100a -7.4072 118a 0.6925 1.79
101a -7.2926 118a 0.6925 1.76

126 singlet∆E (eV): 7.48Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 105a -2.3325 5.51
94a -9.4439 110a -0.7052 1.17
95a -9.3246 110a -0.7052 4.1
97a -8.6831 111a -0.3539 51.38
97a -8.6831 112a -0.0706 3.64
98a -8.5444 112a -0.0706 1.81
100a -7.4072 118a 0.6925 6.79
100a -7.4072 121a 0.8162 1.84
101a -7.2926 119a 0.7265 4.11

127 singlet∆E (eV): 7.50Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 105a -2.3325 2.8
92a -10.2167 106a -1.9596 2.38
97a -8.6831 111a -0.3539 4.88
99a -7.7674 110a -0.7052 1.01
100a -7.4072 116a 0.4944 4.4
100a -7.4072 117a 0.5518 2.32
100a -7.4072 118a 0.6925 38.42
100a -7.4072 119a 0.7265 7.73
100a -7.4072 121a 0.8162 8.93
101a -7.2926 117a 0.5518 1.08

128 singlet∆E (eV): 7.51Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 116a 0.4944 9.54
100a -7.4072 119a 0.7265 2.6
100a -7.4072 123a 0.9581 1.06
101a -7.2926 117a 0.5518 1.62
101a -7.2926 118a 0.6925 1.6
101a -7.2926 119a 0.7265 16.14
101a -7.2926 120a 0.8023 4.41
101a -7.2926 122a 0.9424 10.03
101a -7.2926 123a 0.9581 7.6
104a -7.0383 116a 0.4944 1.36

129 singlet∆E (eV): 7.52Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.1318 116a 0.4944 4.46
103a -7.1318 117a 0.5518 1.05
103a -7.1318 119a 0.7265 30.99
103a -7.1318 120a 0.8023 1.79
103a -7.1318 122a 0.9424 14.94
103a -7.1318 123a 0.9581 25.94
103a -7.1318 124a 1.1329 2
103a -7.1318 125a 1.2671 3.46
103a -7.1318 126a 1.3233 1.66
103a -7.1318 127a 1.4210 3.95

130 singlet∆E (eV): 7.53Osc. strength : 3.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 111a -0.3539 1.59
99a -7.7674 115a 0.4368 20.52
99a -7.7674 116a 0.4944 4.56
99a -7.7674 119a 0.7265 1.43
99a -7.7674 122a 0.9424 1.6
100a -7.4072 118a 0.6925 1.03
100a -7.4072 119a 0.7265 1.53
100a -7.4072 120a 0.8023 1.38
101a -7.2926 117a 0.5518 1.38
101a -7.2926 119a 0.7265 4.97

131 singlet∆E (eV): 7.54Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 105a -2.3325 5.08
90a -10.5434 105a -2.3325 1.75
91a -10.4401 110a -0.7052 1.38
92a -10.2167 106a -1.9596 1.3
94a -9.4439 110a -0.7052 17.67
95a -9.3246 109a -0.8330 3.86
95a -9.3246 110a -0.7052 44.38
96a -9.2995 110a -0.7052 2.88
97a -8.6831 110a -0.7052 3.56
97a -8.6831 111a -0.3539 2.55

132 singlet∆E (eV): 7.54Osc. strength : 9.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.7674 115a 0.4368 12.39
99a -7.7674 116a 0.4944 16.98
99a -7.7674 117a 0.5518 1.71
99a -7.7674 119a 0.7265 2.02
99a -7.7674 122a 0.9424 1.3
101a -7.2926 120a 0.8023 9.26
101a -7.2926 121a 0.8162 6.05
101a -7.2926 123a 0.9581 1.13
103a -7.1318 124a 1.1329 1.37
104a -7.0383 120a 0.8023 13.79

133 singlet∆E (eV): 7.56Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 105a -2.3325 6.94
90a -10.5434 105a -2.3325 1.57
99a -7.7674 115a 0.4368 2.73
99a -7.7674 116a 0.4944 2.39
99a -7.7674 117a 0.5518 2.92
100a -7.4072 118a 0.6925 6.11
100a -7.4072 121a 0.8162 1.96
101a -7.2926 117a 0.5518 2
101a -7.2926 118a 0.6925 4.83
101a -7.2926 122a 0.9424 1.99

134 singlet∆E (eV): 7.58Osc. strength : 4.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 105a -2.3325 51.22
89a -10.6270 106a -1.9596 1.52
90a -10.5434 105a -2.3325 1.29
91a -10.4401 105a -2.3325 1.7
91a -10.4401 106a -1.9596 2.07
92a -10.2167 106a -1.9596 1.63
93a -9.9604 108a -1.5735 1.77
95a -9.3246 110a -0.7052 1.81
99a -7.7674 116a 0.4944 1.87
99a -7.7674 117a 0.5518 4.37

135 singlet∆E (eV): 7.59Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1722 120a 0.8023 1.28
103a -7.1318 117a 0.5518 1.23
103a -7.1318 118a 0.6925 5.57
103a -7.1318 120a 0.8023 49.99
103a -7.1318 121a 0.8162 7.45
103a -7.1318 123a 0.9581 14.89
103a -7.1318 124a 1.1329 7.06
103a -7.1318 125a 1.2671 1.51
103a -7.1318 128a 1.5149 1.22
103a -7.1318 129a 1.6156 1.21

136 singlet∆E (eV): 7.59Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 105a -2.3325 1.28
102a -7.1722 119a 0.7265 1.96
102a -7.1722 120a 0.8023 2.96
102a -7.1722 121a 0.8162 39.08
102a -7.1722 122a 0.9424 19.04
102a -7.1722 123a 0.9581 6.81
102a -7.1722 128a 1.5149 6.82
102a -7.1722 131a 1.7181 3.13
103a -7.1318 120a 0.8023 1.33
103a -7.1318 122a 0.9424 2.41

137 singlet∆E (eV): 7.59Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 105a -2.3325 4.64
100a -7.4072 115a 0.4368 2.27
100a -7.4072 118a 0.6925 4.81
100a -7.4072 119a 0.7265 6.93
100a -7.4072 121a 0.8162 6.06
100a -7.4072 122a 0.9424 16.76
100a -7.4072 125a 1.2671 1.51
101a -7.2926 118a 0.6925 2.65
101a -7.2926 120a 0.8023 3.52
101a -7.2926 121a 0.8162 19.31

138 singlet∆E (eV): 7.60Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 107a -1.6543 1.49
93a -9.9604 108a -1.5735 2.23
100a -7.4072 122a 0.9424 1.1
101a -7.2926 121a 0.8162 1.01
102a -7.1722 120a 0.8023 1.39
102a -7.1722 121a 0.8162 2.82
102a -7.1722 122a 0.9424 2.44
103a -7.1318 115a 0.4368 1.01
103a -7.1318 118a 0.6925 3.79
103a -7.1318 120a 0.8023 9.47

139 singlet∆E (eV): 7.62Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 106a -1.9596 1.64
93a -9.9604 107a -1.6543 11.63
93a -9.9604 108a -1.5735 11.53
100a -7.4072 118a 0.6925 1.2
100a -7.4072 119a 0.7265 1.52
100a -7.4072 121a 0.8162 3.55
100a -7.4072 122a 0.9424 5.9
100a -7.4072 124a 1.1329 1.09
101a -7.2926 118a 0.6925 1.86
101a -7.2926 120a 0.8023 5.41

140 singlet∆E (eV): 7.63Osc. strength : 8.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 106a -1.9596 1.53
93a -9.9604 107a -1.6543 10.25
93a -9.9604 108a -1.5735 7.7
102a -7.1722 118a 0.6925 9.6
102a -7.1722 119a 0.7265 1.67
102a -7.1722 120a 0.8023 9.79
102a -7.1722 121a 0.8162 21.4
102a -7.1722 122a 0.9424 17.59
102a -7.1722 123a 0.9581 4.56
102a -7.1722 126a 1.3233 2.08

141 singlet∆E (eV): 7.63Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 106a -1.9596 5.67
93a -9.9604 107a -1.6543 15.98
93a -9.9604 108a -1.5735 12.91
99a -7.7674 117a 0.5518 5.26
100a -7.4072 119a 0.7265 1.14
100a -7.4072 121a 0.8162 1.31
100a -7.4072 122a 0.9424 3.88
101a -7.2926 118a 0.6925 2.82
101a -7.2926 120a 0.8023 6.02
101a -7.2926 121a 0.8162 10.58

142 singlet∆E (eV): 7.65Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 105a -2.3325 2.99
91a -10.4401 106a -1.9596 10.47
94a -9.4439 109a -0.8330 1.44
98a -8.5444 112a -0.0706 1.82
99a -7.7674 112a -0.0706 1.97
99a -7.7674 115a 0.4368 3.5
99a -7.7674 117a 0.5518 44.7
99a -7.7674 118a 0.6925 1.66
99a -7.7674 119a 0.7265 1.87
99a -7.7674 120a 0.8023 1.12

143 singlet∆E (eV): 7.66Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 105a -2.3325 2.56
90a -10.5434 106a -1.9596 2.39
91a -10.4401 106a -1.9596 31.82
92a -10.2167 109a -0.8330 2.12
93a -9.9604 107a -1.6543 7.35
94a -9.4439 109a -0.8330 1.27
95a -9.3246 109a -0.8330 2.83
96a -9.2995 109a -0.8330 3.73
99a -7.7674 115a 0.4368 1.93
99a -7.7674 117a 0.5518 10.49

144 singlet∆E (eV): 7.66Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 107a -1.6543 1.92
90a -10.5434 106a -1.9596 3.88
91a -10.4401 106a -1.9596 26.7
92a -10.2167 107a -1.6543 1.96
93a -9.9604 107a -1.6543 1.14
93a -9.9604 108a -1.5735 4.7
94a -9.4439 109a -0.8330 5.26
95a -9.3246 109a -0.8330 2.92
100a -7.4072 121a 0.8162 4.71
100a -7.4072 122a 0.9424 6.14

145 singlet∆E (eV): 7.67Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 106a -1.9596 1.27
92a -10.2167 109a -0.8330 4.73
94a -9.4439 109a -0.8330 21.39
95a -9.3246 109a -0.8330 22.39
96a -9.2995 109a -0.8330 19.38
100a -7.4072 121a 0.8162 2.83
100a -7.4072 122a 0.9424 2.07
101a -7.2926 122a 0.9424 5.03
101a -7.2926 123a 0.9581 3.48
104a -7.0383 126a 1.3233 1.31

146 singlet∆E (eV): 7.69Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2995 109a -0.8330 1.81
100a -7.4072 115a 0.4368 2.28
100a -7.4072 118a 0.6925 1.59
100a -7.4072 119a 0.7265 5.23
100a -7.4072 121a 0.8162 11.77
100a -7.4072 123a 0.9581 29.04
100a -7.4072 124a 1.1329 15.13
100a -7.4072 125a 1.2671 1.57
100a -7.4072 128a 1.5149 1.52
100a -7.4072 131a 1.7181 1.31

147 singlet∆E (eV): 7.70Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 108a -1.5735 3.09
92a -10.2167 109a -0.8330 4.88
93a -9.9604 107a -1.6543 40.74
93a -9.9604 108a -1.5735 24.37
96a -9.2995 109a -0.8330 7.79
101a -7.2926 122a 0.9424 2.69
101a -7.2926 124a 1.1329 1.3
104a -7.0383 124a 1.1329 1.16

148 singlet∆E (eV): 7.72Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 108a -1.5735 4.79
98a -8.5444 112a -0.0706 10.94
98a -8.5444 114a 0.1555 1.3
99a -7.7674 115a 0.4368 1.82
99a -7.7674 117a 0.5518 1.28
99a -7.7674 118a 0.6925 3.93
99a -7.7674 119a 0.7265 1.43
100a -7.4072 123a 0.9581 1.97
101a -7.2926 121a 0.8162 3.37
101a -7.2926 122a 0.9424 2.33

149 singlet∆E (eV): 7.74Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 106a -1.9596 1.8
92a -10.2167 109a -0.8330 2.79
94a -9.4439 109a -0.8330 1.87
96a -9.2995 109a -0.8330 15.67
98a -8.5444 111a -0.3539 1.76
98a -8.5444 112a -0.0706 33.3
98a -8.5444 114a 0.1555 2.57
99a -7.7674 117a 0.5518 2.69
100a -7.4072 121a 0.8162 1.99
101a -7.2926 122a 0.9424 3.19

150 singlet∆E (eV): 7.74Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 106a -1.9596 6.8
92a -10.2167 108a -1.5735 2.13
92a -10.2167 109a -0.8330 5.64
93a -9.9604 107a -1.6543 2.21
93a -9.9604 108a -1.5735 7.22
94a -9.4439 109a -0.8330 6.34
94a -9.4439 110a -0.7052 1.27
96a -9.2995 109a -0.8330 27.62
98a -8.5444 111a -0.3539 1.11
98a -8.5444 112a -0.0706 20.06

151 singlet∆E (eV): 7.75Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 116a 0.4944 1.16
100a -7.4072 119a 0.7265 9
100a -7.4072 120a 0.8023 65.2
100a -7.4072 124a 1.1329 2.29
101a -7.2926 120a 0.8023 6.19
101a -7.2926 124a 1.1329 1.35
104a -7.0383 125a 1.2671 1.75

152 singlet∆E (eV): 7.76Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 2.83
90a -10.5434 106a -1.9596 1.06
101a -7.2926 122a 0.9424 2.92
102a -7.1722 117a 0.5518 3.19
102a -7.1722 120a 0.8023 1.13
102a -7.1722 123a 0.9581 1.37
102a -7.1722 124a 1.1329 39.99
102a -7.1722 126a 1.3233 8.37
102a -7.1722 127a 1.4210 1.13
102a -7.1722 128a 1.5149 2.47

153 singlet∆E (eV): 7.77Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 106a -1.9596 3.04
91a -10.4401 109a -0.8330 1.74
92a -10.2167 108a -1.5735 13.95
92a -10.2167 109a -0.8330 20.42
92a -10.2167 110a -0.7052 7.23
93a -9.9604 107a -1.6543 1.85
93a -9.9604 108a -1.5735 5.78
94a -9.4439 109a -0.8330 17.07
94a -9.4439 110a -0.7052 1.3
95a -9.3246 109a -0.8330 2.91

154 singlet∆E (eV): 7.77Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 106a -1.9596 2.3
94a -9.4439 109a -0.8330 1.26
99a -7.7674 116a 0.4944 2.06
99a -7.7674 119a 0.7265 3.11
100a -7.4072 123a 0.9581 5.14
101a -7.2926 119a 0.7265 1.09
101a -7.2926 120a 0.8023 1.36
101a -7.2926 122a 0.9424 2.55
101a -7.2926 124a 1.1329 5.68
102a -7.1722 124a 1.1329 15.75

155 singlet∆E (eV): 7.78Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 1.72
92a -10.2167 107a -1.6543 2.28
94a -9.4439 109a -0.8330 2.72
94a -9.4439 110a -0.7052 2.27
96a -9.2995 109a -0.8330 1.94
99a -7.7674 116a 0.4944 5.11
99a -7.7674 118a 0.6925 2.68
99a -7.7674 119a 0.7265 5.95
99a -7.7674 120a 0.8023 1.35
99a -7.7674 122a 0.9424 1.57

156 singlet∆E (eV): 7.79Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 2.39
90a -10.5434 106a -1.9596 17.05
92a -10.2167 107a -1.6543 3.11
94a -9.4439 109a -0.8330 2.2
94a -9.4439 110a -0.7052 2.88
96a -9.2995 109a -0.8330 3.22
98a -8.5444 112a -0.0706 1.55
99a -7.7674 119a 0.7265 1.45
100a -7.4072 118a 0.6925 4.66
100a -7.4072 121a 0.8162 15.06

157 singlet∆E (eV): 7.79Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 5.55
89a -10.6270 107a -1.6543 1.08
90a -10.5434 106a -1.9596 10.85
90a -10.5434 108a -1.5735 1.98
91a -10.4401 107a -1.6543 2.53
92a -10.2167 107a -1.6543 8.62
98a -8.5444 112a -0.0706 1.6
100a -7.4072 118a 0.6925 5.04
100a -7.4072 121a 0.8162 12.99
100a -7.4072 122a 0.9424 11.59

158 singlet∆E (eV): 7.80Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 106a -1.9596 1.04
94a -9.4439 110a -0.7052 2.81
95a -9.3246 110a -0.7052 2.49
99a -7.7674 116a 0.4944 2.89
99a -7.7674 118a 0.6925 2.95
99a -7.7674 119a 0.7265 4.1
100a -7.4072 120a 0.8023 1.28
100a -7.4072 123a 0.9581 16.67
100a -7.4072 124a 1.1329 18.97
100a -7.4072 126a 1.3233 1.83

159 singlet∆E (eV): 7.80Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 2.91
90a -10.5434 106a -1.9596 11.06
91a -10.4401 106a -1.9596 1.52
92a -10.2167 110a -0.7052 2.02
93a -9.9604 108a -1.5735 1.13
94a -9.4439 110a -0.7052 4.35
95a -9.3246 110a -0.7052 3.32
96a -9.2995 109a -0.8330 1.82
99a -7.7674 116a 0.4944 3.8
99a -7.7674 119a 0.7265 5.75

160 singlet∆E (eV): 7.81Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 1.13
90a -10.5434 106a -1.9596 9.2
92a -10.2167 107a -1.6543 1.65
92a -10.2167 109a -0.8330 2
94a -9.4439 110a -0.7052 18.34
95a -9.3246 110a -0.7052 9.96
96a -9.2995 110a -0.7052 3.76
98a -8.5444 112a -0.0706 1.19
99a -7.7674 118a 0.6925 3.8
99a -7.7674 119a 0.7265 1.36

161 singlet∆E (eV): 7.81Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 106a -1.9596 2.06
98a -8.5444 113a 0.0667 1.15
99a -7.7674 116a 0.4944 5.16
99a -7.7674 117a 0.5518 1.84
99a -7.7674 119a 0.7265 10.68
100a -7.4072 121a 0.8162 1.57
100a -7.4072 122a 0.9424 5.34
100a -7.4072 123a 0.9581 3.36
100a -7.4072 124a 1.1329 7.09
101a -7.2926 122a 0.9424 4.36

162 singlet∆E (eV): 7.83Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 5.74
89a -10.6270 107a -1.6543 1.71
90a -10.5434 106a -1.9596 6.78
91a -10.4401 107a -1.6543 2.91
92a -10.2167 107a -1.6543 4.1
92a -10.2167 108a -1.5735 1.85
92a -10.2167 109a -0.8330 1.41
93a -9.9604 108a -1.5735 1.06
94a -9.4439 110a -0.7052 9.98
95a -9.3246 110a -0.7052 7.16

163 singlet∆E (eV): 7.83Osc. strength : 5.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 13.07
90a -10.5434 106a -1.9596 1.79
94a -9.4439 110a -0.7052 1.9
99a -7.7674 118a 0.6925 5.31
101a -7.2926 122a 0.9424 1.73
101a -7.2926 124a 1.1329 1.35
102a -7.1722 119a 0.7265 1.24
102a -7.1722 120a 0.8023 1.21
102a -7.1722 121a 0.8162 1.42
102a -7.1722 125a 1.2671 10.81

164 singlet∆E (eV): 7.84Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9604 108a -1.5735 1.16
95a -9.3246 110a -0.7052 1.24
96a -9.2995 110a -0.7052 2.65
98a -8.5444 112a -0.0706 2.79
98a -8.5444 113a 0.0667 1.56
99a -7.7674 116a 0.4944 2.7
99a -7.7674 117a 0.5518 2.28
99a -7.7674 118a 0.6925 37.64
99a -7.7674 119a 0.7265 9.9
99a -7.7674 121a 0.8162 11.79

165 singlet∆E (eV): 7.85Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 20.09
102a -7.1722 120a 0.8023 1.61
102a -7.1722 121a 0.8162 2.14
102a -7.1722 123a 0.9581 1.21
102a -7.1722 125a 1.2671 15.89
102a -7.1722 126a 1.3233 4.03
102a -7.1722 127a 1.4210 12.98
102a -7.1722 128a 1.5149 2.54
102a -7.1722 129a 1.6156 1.46
102a -7.1722 130a 1.7031 2.1

166 singlet∆E (eV): 7.87Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 3.22
89a -10.6270 107a -1.6543 1.52
90a -10.5434 106a -1.9596 1.63
92a -10.2167 107a -1.6543 5.48
92a -10.2167 108a -1.5735 4.56
92a -10.2167 109a -0.8330 2.36
92a -10.2167 110a -0.7052 6.55
96a -9.2995 110a -0.7052 1.48
97a -8.6831 112a -0.0706 6.64
97a -8.6831 113a 0.0667 1.23

167 singlet∆E (eV): 7.88Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 4.86
89a -10.6270 107a -1.6543 1
92a -10.2167 107a -1.6543 26.24
92a -10.2167 108a -1.5735 5.06
92a -10.2167 109a -0.8330 1.64
92a -10.2167 110a -0.7052 10.44
96a -9.2995 110a -0.7052 1.63
97a -8.6831 112a -0.0706 5.52
98a -8.5444 113a 0.0667 13.84
98a -8.5444 116a 0.4944 1.17

168 singlet∆E (eV): 7.88Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 3.49
89a -10.6270 107a -1.6543 1.42
90a -10.5434 108a -1.5735 2.82
91a -10.4401 108a -1.5735 1.93
92a -10.2167 107a -1.6543 8.41
92a -10.2167 108a -1.5735 1.46
92a -10.2167 109a -0.8330 4.2
93a -9.9604 108a -1.5735 1.13
94a -9.4439 110a -0.7052 1.05
96a -9.2995 110a -0.7052 3.66

169 singlet∆E (eV): 7.89Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 109a -0.8330 1.16
92a -10.2167 110a -0.7052 2.53
97a -8.6831 112a -0.0706 1.26
102a -7.1722 122a 0.9424 12.35
102a -7.1722 123a 0.9581 4.36
102a -7.1722 126a 1.3233 22.32
102a -7.1722 127a 1.4210 1.57
102a -7.1722 128a 1.5149 18.42
102a -7.1722 129a 1.6156 5.09
102a -7.1722 131a 1.7181 11.97

170 singlet∆E (eV): 7.90Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 1.32
92a -10.2167 109a -0.8330 1.84
92a -10.2167 110a -0.7052 1.73
97a -8.6831 111a -0.3539 2.19
97a -8.6831 112a -0.0706 11.15
98a -8.5444 113a 0.0667 12.53
98a -8.5444 114a 0.1555 3.27
98a -8.5444 116a 0.4944 1.21
100a -7.4072 124a 1.1329 8.45
100a -7.4072 126a 1.3233 1.37

171 singlet∆E (eV): 7.91Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 107a -1.6543 13.72
92a -10.2167 109a -0.8330 5.08
92a -10.2167 110a -0.7052 2.44
94a -9.4439 110a -0.7052 2.14
96a -9.2995 110a -0.7052 13.92
97a -8.6831 112a -0.0706 11.37
97a -8.6831 114a 0.1555 1.49
98a -8.5444 113a 0.0667 3.66
100a -7.4072 124a 1.1329 1.54
100a -7.4072 125a 1.2671 1.02

172 singlet∆E (eV): 7.92Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 108a -1.5735 1.2
91a -10.4401 108a -1.5735 1.39
91a -10.4401 110a -0.7052 1.29
92a -10.2167 107a -1.6543 3.22
92a -10.2167 108a -1.5735 1.01
92a -10.2167 109a -0.8330 6.86
92a -10.2167 110a -0.7052 14
94a -9.4439 110a -0.7052 2.22
96a -9.2995 110a -0.7052 1.29
97a -8.6831 112a -0.0706 1.95

173 singlet∆E (eV): 7.92Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 108a -1.5735 1.09
91a -10.4401 108a -1.5735 1.23
92a -10.2167 108a -1.5735 1.41
92a -10.2167 109a -0.8330 1.22
94a -9.4439 110a -0.7052 9.93
96a -9.2995 110a -0.7052 41.43
96a -9.2995 111a -0.3539 1.47
97a -8.6831 112a -0.0706 1.09
100a -7.4072 124a 1.1329 1.29
100a -7.4072 126a 1.3233 2.4

174 singlet∆E (eV): 7.94Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4439 110a -0.7052 3.47
96a -9.2995 110a -0.7052 7.77
100a -7.4072 122a 0.9424 3.15
100a -7.4072 124a 1.1329 1.69
100a -7.4072 125a 1.2671 3.91
100a -7.4072 126a 1.3233 19.66
100a -7.4072 127a 1.4210 2.11
101a -7.2926 126a 1.3233 12.28
102a -7.1722 124a 1.1329 2.57
102a -7.1722 126a 1.3233 1.38

175 singlet∆E (eV): 7.94Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 126a 1.3233 4.32
101a -7.2926 126a 1.3233 3.95
102a -7.1722 124a 1.1329 3.05
102a -7.1722 125a 1.2671 2.29
102a -7.1722 126a 1.3233 2.1
102a -7.1722 127a 1.4210 2.52
102a -7.1722 128a 1.5149 2.03
102a -7.1722 129a 1.6156 1.05
103a -7.1318 123a 0.9581 1.25
103a -7.1318 125a 1.2671 27.61

176 singlet∆E (eV): 7.94Osc. strength : 1.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.4072 122a 0.9424 1.59
100a -7.4072 124a 1.1329 2.51
100a -7.4072 126a 1.3233 10.52
101a -7.2926 125a 1.2671 2.62
101a -7.2926 126a 1.3233 3.78
101a -7.2926 127a 1.4210 2
102a -7.1722 118a 0.6925 1.03
102a -7.1722 124a 1.1329 13.75
102a -7.1722 125a 1.2671 1.16
102a -7.1722 126a 1.3233 12.13

177 singlet∆E (eV): 7.95Osc. strength : 7.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2926 125a 1.2671 1.11
102a -7.1722 124a 1.1329 2.61
102a -7.1722 126a 1.3233 1.52
103a -7.1318 123a 0.9581 4.64
103a -7.1318 124a 1.1329 18.04
103a -7.1318 125a 1.2671 27.5
103a -7.1318 126a 1.3233 1.75
103a -7.1318 128a 1.5149 1.37
103a -7.1318 129a 1.6156 20.57
103a -7.1318 130a 1.7031 2.82

178 singlet∆E (eV): 7.96Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 112a -0.0706 4.96
97a -8.6831 113a 0.0667 4.17
97a -8.6831 114a 0.1555 3.49
98a -8.5444 114a 0.1555 5.42
99a -7.7674 122a 0.9424 1.55
99a -7.7674 124a 1.1329 1.53
100a -7.4072 125a 1.2671 1.72
100a -7.4072 126a 1.3233 1.81
101a -7.2926 125a 1.2671 21.84
101a -7.2926 126a 1.3233 7.06

179 singlet∆E (eV): 7.97Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3246 111a -0.3539 1.87
98a -8.5444 112a -0.0706 1.32
98a -8.5444 113a 0.0667 6.43
98a -8.5444 114a 0.1555 10.45
98a -8.5444 115a 0.4368 3.47
99a -7.7674 115a 0.4368 2.48
99a -7.7674 118a 0.6925 4.38
99a -7.7674 119a 0.7265 3.38
99a -7.7674 121a 0.8162 9.07
99a -7.7674 122a 0.9424 15.97

180 singlet∆E (eV): 7.97Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.3246 111a -0.3539 1.32
97a -8.6831 112a -0.0706 1.81
97a -8.6831 113a 0.0667 1.6
98a -8.5444 112a -0.0706 1.18
98a -8.5444 114a 0.1555 15.68
98a -8.5444 115a 0.4368 7.05
98a -8.5444 116a 0.4944 2.3
99a -7.7674 115a 0.4368 2.09
99a -7.7674 118a 0.6925 1.32
99a -7.7674 121a 0.8162 10.8

181 singlet∆E (eV): 7.98Osc. strength : 7.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 108a -1.5735 1.5
97a -8.6831 112a -0.0706 1.46
97a -8.6831 113a 0.0667 7.25
97a -8.6831 114a 0.1555 3.38
100a -7.4072 120a 0.8023 1.75
100a -7.4072 121a 0.8162 1.27
100a -7.4072 125a 1.2671 26.34
100a -7.4072 126a 1.3233 8.95
100a -7.4072 127a 1.4210 1.19
101a -7.2926 125a 1.2671 12.94

182 singlet∆E (eV): 7.99Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 3.76
89a -10.6270 107a -1.6543 6.45
91a -10.4401 107a -1.6543 4.89
91a -10.4401 108a -1.5735 3.74
92a -10.2167 107a -1.6543 4.61
92a -10.2167 108a -1.5735 1.15
92a -10.2167 110a -0.7052 3.64
95a -9.3246 111a -0.3539 1.12
97a -8.6831 113a 0.0667 4.31
97a -8.6831 114a 0.1555 3.7

183 singlet∆E (eV): 8.00Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 107a -1.6543 1.96
97a -8.6831 112a -0.0706 3.23
97a -8.6831 113a 0.0667 16.59
97a -8.6831 114a 0.1555 18.79
98a -8.5444 114a 0.1555 3.7
100a -7.4072 126a 1.3233 4.38
101a -7.2926 126a 1.3233 12.81
101a -7.2926 127a 1.4210 10.6
102a -7.1722 125a 1.2671 1.73
102a -7.1722 127a 1.4210 2.5

184 singlet∆E (eV): 8.01Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 113a 0.0667 3.5
97a -8.6831 114a 0.1555 1.04
98a -8.5444 114a 0.1555 2.54
99a -7.7674 121a 0.8162 1.79
99a -7.7674 122a 0.9424 2.42
99a -7.7674 123a 0.9581 1.11
100a -7.4072 125a 1.2671 1.53
101a -7.2926 128a 1.5149 1.04
102a -7.1722 122a 0.9424 3.73
102a -7.1722 123a 0.9581 1.51

185 singlet∆E (eV): 8.03Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 1.16
90a -10.5434 107a -1.6543 1.3
91a -10.4401 107a -1.6543 4.9
91a -10.4401 108a -1.5735 6.58
92a -10.2167 107a -1.6543 1.29
92a -10.2167 108a -1.5735 4.56
92a -10.2167 110a -0.7052 1.82
97a -8.6831 113a 0.0667 4.55
99a -7.7674 123a 0.9581 1.92
100a -7.4072 125a 1.2671 15.13

186 singlet∆E (eV): 8.04Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 108a -1.5735 3.13
91a -10.4401 109a -0.8330 1.23
92a -10.2167 108a -1.5735 2.13
93a -9.9604 109a -0.8330 1.3
96a -9.2995 111a -0.3539 6.16
97a -8.6831 113a 0.0667 1.11
98a -8.5444 114a 0.1555 2.59
99a -7.7674 121a 0.8162 3.81
99a -7.7674 123a 0.9581 4.48
99a -7.7674 124a 1.1329 3.29

187 singlet∆E (eV): 8.05Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 107a -1.6543 1.54
91a -10.4401 108a -1.5735 1.81
97a -8.6831 113a 0.0667 1.7
100a -7.4072 125a 1.2671 1.5
101a -7.2926 125a 1.2671 1.84
102a -7.1722 128a 1.5149 1.57
103a -7.1318 124a 1.1329 3.4
103a -7.1318 126a 1.3233 4.93
103a -7.1318 127a 1.4210 3.79
103a -7.1318 128a 1.5149 21.34

188 singlet∆E (eV): 8.06Osc. strength : 5.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 107a -1.6543 7.43
95a -9.3246 111a -0.3539 1.09
96a -9.2995 110a -0.7052 1.62
96a -9.2995 111a -0.3539 42.14
96a -9.2995 113a 0.0667 4.06
98a -8.5444 114a 0.1555 1.59
99a -7.7674 120a 0.8023 1.29
103a -7.1318 126a 1.3233 8.27
103a -7.1318 127a 1.4210 3.48
103a -7.1318 128a 1.5149 1.47

189 singlet∆E (eV): 8.06Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 108a -1.5735 1.19
90a -10.5434 109a -0.8330 1.68
91a -10.4401 108a -1.5735 3.71
91a -10.4401 109a -0.8330 2.96
92a -10.2167 108a -1.5735 1.47
99a -7.7674 123a 0.9581 1.24
100a -7.4072 125a 1.2671 2.67
101a -7.2926 125a 1.2671 3.75
101a -7.2926 126a 1.3233 1.07
101a -7.2926 129a 1.6156 4.27

190 singlet∆E (eV): 8.07Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5434 108a -1.5735 2.9
90a -10.5434 109a -0.8330 1.57
91a -10.4401 108a -1.5735 1.18
91a -10.4401 109a -0.8330 2.57
96a -9.2995 111a -0.3539 1.85
97a -8.6831 113a 0.0667 1.59
99a -7.7674 118a 0.6925 2.19
99a -7.7674 119a 0.7265 1.58
99a -7.7674 121a 0.8162 6.65
99a -7.7674 123a 0.9581 12.17

191 singlet∆E (eV): 8.07Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2995 111a -0.3539 10.51
99a -7.7674 119a 0.7265 1.21
99a -7.7674 121a 0.8162 2.45
99a -7.7674 123a 0.9581 14.07
99a -7.7674 124a 1.1329 2.96
100a -7.4072 125a 1.2671 1.51
101a -7.2926 125a 1.2671 1.64
101a -7.2926 128a 1.5149 1.62
102a -7.1722 127a 1.4210 1.31
103a -7.1318 126a 1.3233 19.69

192 singlet∆E (eV): 8.07Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6831 113a 0.0667 1.37
97a -8.6831 114a 0.1555 3.31
98a -8.5444 114a 0.1555 4.53
99a -7.7674 123a 0.9581 2.03
100a -7.4072 125a 1.2671 6.23
100a -7.4072 126a 1.3233 3.41
100a -7.4072 127a 1.4210 1.55
101a -7.2926 124a 1.1329 1.04
101a -7.2926 125a 1.2671 4.25
101a -7.2926 126a 1.3233 1.86

193 singlet∆E (eV): 8.08Osc. strength : 7.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 106a -1.9596 1.7
89a -10.6270 107a -1.6543 1.11
91a -10.4401 107a -1.6543 8.49
96a -9.2995 111a -0.3539 5.05
97a -8.6831 113a 0.0667 1.57
98a -8.5444 114a 0.1555 1.59
101a -7.2926 127a 1.4210 6.52
101a -7.2926 128a 1.5149 3.9
102a -7.1722 125a 1.2671 1.48
102a -7.1722 127a 1.4210 3.62

194 singlet∆E (eV): 8.08Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 107a -1.6543 3.25
89a -10.6270 109a -0.8330 1.16
90a -10.5434 108a -1.5735 10.16
90a -10.5434 109a -0.8330 6.08
91a -10.4401 108a -1.5735 6.04
91a -10.4401 109a -0.8330 10.26
91a -10.4401 110a -0.7052 1.39
92a -10.2167 108a -1.5735 1.17
97a -8.6831 113a 0.0667 1.26
99a -7.7674 119a 0.7265 2.28

195 singlet∆E (eV): 8.10Osc. strength : 4.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6270 107a -1.6543 1.54
90a -10.5434 108a -1.5735 1.76
90a -10.5434 109a -0.8330 2.94
91a -10.4401 107a -1.6543 3.91
91a -10.4401 109a -0.8330 3.84
93a -9.9604 110a -0.7052 1.03
96a -9.2995 111a -0.3539 6.3
99a -7.7674 120a 0.8023 21.45
99a -7.7674 121a 0.8162 1.39
99a -7.7674 122a 0.9424 1.16

196 singlet∆E (eV): 8.11Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.4401 107a -1.6543 9.03
96a -9.2995 111a -0.3539 1
97a -8.6831 113a 0.0667 1.67
97a -8.6831 114a 0.1555 1.85
99a -7.7674 119a 0.7265 3.72
99a -7.7674 120a 0.8023 40.89
101a -7.2926 126a 1.3233 2.2
102a -7.1722 128a 1.5149 1.11
102a -7.1722 129a 1.6156 2.24
104a -7.0383 130a 1.7031 4.09

197 singlet∆E (eV): 8.12Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.4071 105a -2.3325 3.24
90a -10.5434 107a -1.6543 2.99
91a -10.4401 107a -1.6543 9.26
92a -10.2167 108a -1.5735 1.89
96a -9.2995 111a -0.3539 2.65
97a -8.6831 113a 0.0667 1.43
97a -8.6831 114a 0.1555 4.5
99a -7.7674 120a 0.8023 3.93
99a -7.7674 124a 1.1329 1.39
100a -7.4072 123a 0.9581 1.05

198 singlet∆E (eV): 8.13Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -11.6594 105a -2.3325 1.62
87a -11.6254 105a -2.3325 1.49
88a -11.4071 105a -2.3325 33.56
90a -10.5434 108a -1.5735 1.78
90a -10.5434 110a -0.7052 1.49
91a -10.4401 107a -1.6543 2.13
92a -10.2167 108a -1.5735 7.36
92a -10.2167 110a -0.7052 3.12
93a -9.9604 109a -0.8330 2.14
100a -7.4072 126a 1.3233 1.02

199 singlet∆E (eV): 8.13Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.4071 105a -2.3325 3.75
89a -10.6270 108a -1.5735 1.25
90a -10.5434 107a -1.6543 7.86
90a -10.5434 108a -1.5735 1.02
90a -10.5434 109a -0.8330 2.73
91a -10.4401 107a -1.6543 1.19
91a -10.4401 109a -0.8330 2.2
91a -10.4401 110a -0.7052 1.04
92a -10.2167 108a -1.5735 8.25
92a -10.2167 109a -0.8330 1.21

200 singlet∆E (eV): 8.14Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2167 108a -1.5735 2.28
92a -10.2167 110a -0.7052 1.12
94a -9.4439 113a 0.0667 2.06
95a -9.3246 111a -0.3539 24.16
95a -9.3246 112a -0.0706 1.2
95a -9.3246 116a 0.4944 1.23
97a -8.6831 112a -0.0706 1.97
97a -8.6831 113a 0.0667 15.53
97a -8.6831 114a 0.1555 3.83
98a -8.5444 114a 0.1555 9.85

Final results

Total Energy -2314.51747188 Eh
Final Single Point Energy -2314.4435156
CPCM Dielectric -0.38046866 Eh
Nuclear Repulsion 2947.41913 Eh

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