GENERAL INFO

Title: /Principal_dataset/3h 3h-f-anion_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328737
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H8Cl2N6O2S2
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 -4

Bond distances

Atom1 Atom2 Distance
S1 C22 1.745500
S2 C20 1.746965
Cl3 C11 1.733258
N4 C23 1.383163
N4 H27 1.009755
N4 H28 1.021240
N5 H29 1.023571
N5 H30 1.009929
N5 C17 1.377826
O6 C26 1.281040
O7 C16 1.283551
C8 C15 1.517892
C8 H31 1.092858
C8 C12 1.517371
C8 C25 1.514708
C9 H32 1.082855
C9 C11 1.382126
C9 C10 1.385127
C10 H33 1.080684
C10 C12 1.392215
C11 C13 1.381585
C12 C14 1.396880
C13 H34 1.082011
C13 C14 1.385749
C14 Cl35 1.734624
C15 C17 1.388117
C15 C16 1.421797
C16 N18 1.356777
C17 N19 1.345249
N18 C20 1.338589
N19 C20 1.341869
N21 C23 1.341679
N21 C22 1.344486
C22 N24 1.337081
C23 C25 1.392968
N24 C26 1.358653
C25 C26 1.420893

Solvation input

CPCM Dielectric -0.90134757Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2771.21226179 Eh
Nuclear Repulsion 3062.06276703 Eh
Electronic Energy -5833.27502882 Eh
One Electron Energy -10006.37546325 Eh
Two Electron Energy 4173.10043443 Eh
Potential Energy -5533.92363246 Eh
Kinetic Energy 2762.71137067 Eh
Virial Ratio 2.00307701

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 3.98280 -0.32171 3.66109
y -1.57068 2.15530 0.58461
z -5.93036 19.81326 13.88290
μ [Debye] 36.52417

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -101.841618 0.00 0 0.0000
1 singlet -101.712369 3.52 28367 352.530 1.36E-02 -2.32E-01 8.92E-02 3.10E-01 3.97E-01
2 singlet -101.709057 3.61 29094 343.722 3.90E-02 -5.90E-01 1.24E-01 -2.77E-01 6.64E-01
3 singlet -101.698291 3.90 31456 317.904 1.45E-02 -3.09E-02 -1.06E-01 -3.74E-01 3.90E-01
4 singlet -101.694993 3.99 32180 310.752 8.32E-02 -8.30E-01 1.27E-01 -3.82E-01 9.23E-01
5 singlet -101.694364 4.01 32318 309.426 6.05E-03 1.67E-01 -7.36E-02 -1.67E-01 2.48E-01
6 singlet -101.694263 4.01 32340 309.213 2.87E-02 4.47E-01 -3.40E-02 -3.02E-01 5.41E-01
7 singlet -101.693516 4.03 32504 307.654 1.17E-03 5.31E-02 6.39E-02 -7.07E-02 1.09E-01
8 singlet -101.693054 4.04 32606 306.697 1.05E-03 -2.03E-02 9.98E-02 -1.69E-02 1.03E-01
9 singlet -101.689584 4.14 33367 299.697 6.14E-02 1.32E-01 -1.05E-02 -7.67E-01 7.78E-01
10 singlet -101.689454 4.14 33396 299.440 8.44E-03 -1.74E-02 -9.80E-02 -2.70E-01 2.88E-01
11 singlet -101.686462 4.22 34053 293.667 3.68E-02 -2.37E-01 -5.23E-01 -1.60E-01 5.96E-01
12 singlet -101.685795 4.24 34199 292.409 2.74E-02 2.10E-01 4.65E-01 -6.30E-02 5.14E-01
13 singlet -101.684801 4.27 34417 290.557 8.98E-03 1.91E-01 2.08E-01 -7.64E-02 2.93E-01
14 singlet -101.683663 4.30 34667 288.463 4.82E-01 1.90 -9.11E-01 -3.26E-01 2.14
15 singlet -101.679844 4.40 35505 281.653 4.69E-03 -1.77E-01 -1.08E-01 1.74E-02 2.08E-01
16 singlet -101.678923 4.43 35707 280.059 2.64E-02 4.08E-01 -2.12E-01 -1.80E-01 4.94E-01
17 singlet -101.677960 4.45 35919 278.410 1.93E-01 -1.01 2.72E-01 8.10E-01 1.33
18 singlet -101.674683 4.54 36638 272.944 1.58E-02 -3.30E-01 1.79E-01 3.02E-02 3.77E-01
19 singlet -101.672932 4.59 37022 270.112 1.01E-01 1.59E-01 6.58E-02 9.33E-01 9.49E-01
20 singlet -101.671969 4.62 37233 268.578 2.33E-03 9.14E-02 3.86E-02 -1.03E-01 1.43E-01
21 singlet -101.671173 4.64 37408 267.325 4.44E-02 2.45E-01 -6.60E-02 5.71E-01 6.25E-01
22 singlet -101.670336 4.66 37592 266.018 1.86E-02 -3.90E-01 -1.83E-02 9.99E-02 4.03E-01
23 singlet -101.670167 4.67 37629 265.755 7.11E-02 8.48E-02 1.85E-01 -7.61E-01 7.88E-01
24 singlet -101.669307 4.69 37818 264.429 1.67E-02 2.92E-02 -3.81E-01 -9.30E-04 3.82E-01
25 singlet -101.668883 4.70 37911 263.780 2.67E-02 4.34E-01 1.31E-01 -1.63E-01 4.82E-01
26 singlet -101.668550 4.71 37984 263.273 1.84E-02 1.34E-01 3.66E-01 -8.41E-02 3.99E-01
27 singlet -101.667614 4.73 38189 261.857 4.57E-02 -4.84E-01 -1.24E-01 -3.79E-01 6.28E-01
28 singlet -101.666032 4.78 38536 259.497 2.01E-02 -7.91E-03 4.14E-01 2.11E-02 4.15E-01
29 singlet -101.665856 4.78 38575 259.237 1.40E-02 -1.13E-01 -3.54E-02 3.25E-01 3.46E-01
30 singlet -101.665080 4.80 38745 258.098 2.98E-03 6.58E-02 1.04E-01 -1.00E-01 1.59E-01
31 singlet -101.664406 4.82 38893 257.117 1.12E-02 1.61E-01 2.04E-01 1.66E-01 3.09E-01
32 singlet -101.664278 4.83 38921 256.930 1.17E-02 2.30E-01 -2.05E-01 6.48E-02 3.15E-01
33 singlet -101.663868 4.84 39011 256.338 8.57E-03 2.60E-01 -3.85E-02 -5.35E-02 2.68E-01
34 singlet -101.662865 4.86 39231 254.900 1.03E-02 1.75E-02 -2.05E-01 -2.10E-01 2.94E-01
35 singlet -101.662578 4.87 39295 254.491 3.34E-03 2.16E-02 -1.52E-01 -6.61E-02 1.67E-01
36 singlet -101.662255 4.88 39365 254.033 1.95E-02 -3.48E-01 -1.76E-01 1.05E-01 4.04E-01
37 singlet -101.662074 4.89 39405 253.776 1.38E-03 -1.42E-02 -4.05E-02 -9.85E-02 1.07E-01
38 singlet -101.661740 4.89 39478 253.305 2.20E-02 -1.67E-01 1.25E-01 3.74E-01 4.29E-01
39 singlet -101.660669 4.92 39713 251.806 7.66E-03 1.79E-01 -2.69E-02 1.75E-01 2.52E-01
40 singlet -101.659964 4.94 39868 250.829 7.78E-04 7.84E-03 -5.89E-02 5.38E-02 8.01E-02
41 singlet -101.659847 4.95 39894 250.668 6.08E-03 -9.75E-02 -1.96E-01 -4.76E-02 2.24E-01
42 singlet -101.658370 4.99 40218 248.646 1.46E-02 3.08E-01 -1.52E-01 -3.83E-02 3.46E-01
43 singlet -101.657691 5.00 40367 247.729 2.42E-03 -1.02E-01 9.57E-02 -1.25E-02 1.40E-01
44 singlet -101.657614 5.01 40384 247.625 3.58E-03 -1.36E-01 -1.02E-01 1.01E-02 1.70E-01
45 singlet -101.657040 5.02 40510 246.855 2.61E-02 4.30E-01 1.26E-01 1.08E-01 4.61E-01
46 singlet -101.656195 5.05 40695 245.731 4.90E-02 -3.81E-01 2.54E-01 4.31E-01 6.29E-01
47 singlet -101.655291 5.07 40894 244.539 1.77E-02 2.47E-01 -1.16E-01 2.60E-01 3.77E-01
48 singlet -101.655095 5.08 40937 244.282 4.84E-03 -1.31E-01 3.13E-02 -1.43E-01 1.97E-01
49 singlet -101.654755 5.08 41011 243.837 1.49E-03 7.04E-02 1.52E-02 -8.25E-02 1.09E-01
50 singlet -101.654384 5.09 41093 243.353 3.90E-02 4.99E-01 -2.12E-01 -1.32E-01 5.59E-01
51 singlet -101.654218 5.10 41129 243.138 6.57E-03 -2.16E-01 6.82E-02 3.08E-02 2.29E-01
52 singlet -101.653341 5.12 41322 242.006 2.70E-02 -2.55E-01 -3.18E-02 -3.86E-01 4.64E-01
53 singlet -101.652314 5.15 41547 240.693 2.44E-03 -1.17E-01 1.51E-02 7.38E-02 1.39E-01
54 singlet -101.652135 5.16 41586 240.465 8.64E-03 2.37E-01 7.96E-02 7.37E-02 2.61E-01
55 singlet -101.651982 5.16 41620 240.271 1.78E-02 -2.33E-01 9.56E-02 2.79E-01 3.76E-01
56 singlet -101.650949 5.19 41847 238.969 2.51E-02 -1.68E-02 -1.11E-01 4.29E-01 4.44E-01
57 singlet -101.650847 5.19 41869 238.841 9.88E-03 2.52E-01 -6.15E-03 -1.16E-01 2.78E-01
58 singlet -101.650476 5.20 41951 238.378 1.12E-02 8.81E-02 -3.18E-02 -2.82E-01 2.97E-01
59 singlet -101.649696 5.22 42122 237.409 5.18E-02 6.12E-01 -1.10E-01 1.30E-01 6.36E-01
60 singlet -101.648931 5.24 42290 236.466 1.25E-03 1.05E-02 -2.93E-03 9.81E-02 9.87E-02
61 singlet -101.648466 5.26 42392 235.898 1.14E-02 9.62E-03 -6.29E-02 2.91E-01 2.97E-01
62 singlet -101.647762 5.28 42546 235.040 4.53E-03 -5.24E-02 -4.62E-02 1.73E-01 1.87E-01
63 singlet -101.647532 5.28 42597 234.763 4.29E-03 6.58E-02 -1.14E-02 -1.69E-01 1.82E-01
64 singlet -101.646697 5.30 42780 233.757 7.55E-03 -3.40E-02 -2.45E-02 -2.37E-01 2.41E-01
65 singlet -101.646566 5.31 42809 233.600 1.82E-03 -7.96E-02 4.44E-02 7.55E-02 1.18E-01
66 singlet -101.645986 5.32 42936 232.907 1.10E-03 7.69E-02 1.39E-02 -4.83E-02 9.19E-02
67 singlet -101.645897 5.33 42956 232.801 2.82E-03 7.59E-02 4.22E-02 1.18E-01 1.47E-01
68 singlet -101.645692 5.33 43001 232.558 7.62E-04 -4.22E-02 5.47E-02 -3.24E-02 7.63E-02
69 singlet -101.644964 5.35 43160 231.696 1.96E-03 -7.51E-03 -1.11E-01 -5.09E-02 1.22E-01
70 singlet -101.644681 5.36 43222 231.364 2.18E-02 9.89E-04 6.46E-02 -4.02E-01 4.07E-01
71 singlet -101.644046 5.38 43362 230.620 1.98E-02 -1.58E-01 1.54E-01 3.19E-01 3.88E-01
72 singlet -101.643882 5.38 43398 230.428 3.98E-03 3.87E-02 3.04E-02 -1.66E-01 1.73E-01
73 singlet -101.643428 5.39 43497 229.901 2.71E-03 -5.63E-02 -1.30E-01 1.49E-02 1.43E-01
74 singlet -101.642856 5.41 43623 229.239 1.39E-03 7.06E-02 -5.51E-03 7.40E-02 1.02E-01
75 singlet -101.642704 5.41 43656 229.065 6.74E-03 5.95E-02 -5.83E-02 2.09E-01 2.25E-01
76 singlet -101.642466 5.42 43709 228.790 3.16E-03 3.96E-02 -7.77E-02 1.27E-01 1.54E-01
77 singlet -101.642174 5.43 43773 228.455 4.05E-02 -2.84E-01 -3.37E-03 -4.73E-01 5.52E-01
78 singlet -101.641784 5.44 43858 228.009 1.01E-02 -5.61E-03 2.38E-01 -1.39E-01 2.76E-01
79 singlet -101.641120 5.46 44004 227.255 6.51E-04 4.75E-02 3.10E-02 -4.05E-02 6.97E-02
80 singlet -101.640927 5.46 44046 227.035 1.84E-02 9.11E-02 -3.34E-01 1.32E-01 3.71E-01
81 singlet -101.640713 5.47 44093 226.794 3.56E-03 -5.26E-02 5.57E-02 1.44E-01 1.63E-01
82 singlet -101.640498 5.47 44140 226.552 1.41E-03 5.00E-05 -3.40E-02 9.68E-02 1.02E-01
83 singlet -101.639829 5.49 44287 225.800 7.65E-03 -1.39E-01 -1.24E-01 -1.48E-01 2.38E-01
84 singlet -101.639551 5.50 44348 225.490 3.05E-02 1.62E-01 -7.56E-02 4.40E-01 4.76E-01
85 singlet -101.638587 5.52 44560 224.420 9.45E-03 -2.18E-02 8.02E-02 2.50E-01 2.64E-01
86 singlet -101.638311 5.53 44620 224.115 6.90E-03 1.47E-01 -7.20E-02 -1.55E-01 2.25E-01
87 singlet -101.638077 5.54 44672 223.856 4.06E-02 -8.59E-02 -1.66E-01 -5.14E-01 5.47E-01
88 singlet -101.637759 5.55 44742 223.508 2.96E-03 1.43E-01 3.22E-02 1.37E-02 1.47E-01
89 singlet -101.637268 5.56 44849 222.970 3.51E-03 4.31E-02 -1.54E-01 -1.04E-02 1.60E-01
90 singlet -101.636829 5.57 44946 222.493 1.39E-02 -2.40E-01 1.61E-01 1.34E-01 3.19E-01
91 singlet -101.636687 5.58 44977 222.338 2.31E-02 3.86E-01 1.40E-01 1.99E-02 4.11E-01
92 singlet -101.636528 5.58 45012 222.166 1.53E-02 -3.04E-01 7.86E-03 1.40E-01 3.35E-01
93 singlet -101.635853 5.60 45160 221.437 2.19E-02 -1.72E-01 3.56E-01 -5.05E-02 3.99E-01
94 singlet -101.635490 5.61 45240 221.048 5.27E-03 1.10E-04 -5.34E-02 -1.88E-01 1.95E-01
95 singlet -101.634959 5.62 45356 220.479 1.41E-02 -2.95E-01 1.13E-01 -5.14E-02 3.20E-01
96 singlet -101.634605 5.63 45434 220.102 4.85E-03 1.52E-01 -9.98E-02 -4.30E-02 1.87E-01
97 singlet -101.634172 5.64 45529 219.643 1.85E-03 1.08E-01 -2.43E-02 3.13E-02 1.15E-01
98 singlet -101.633754 5.66 45621 219.201 5.81E-03 4.27E-03 -1.03E-01 -1.76E-01 2.04E-01
99 singlet -101.633664 5.66 45640 219.107 3.06E-02 -3.57E-01 -2.45E-01 1.80E-01 4.69E-01
100 singlet -101.633221 5.67 45738 218.640 1.66E-02 2.33E-01 7.45E-03 -2.55E-01 3.46E-01
101 singlet -101.633174 5.67 45748 218.591 5.52E-03 -1.85E-01 -1.42E-02 -7.13E-02 1.99E-01
102 singlet -101.632649 5.69 45863 218.042 9.86E-03 1.21E-01 4.61E-02 -2.31E-01 2.66E-01
103 singlet -101.632101 5.70 45983 217.472 2.14E-02 -6.45E-02 -3.84E-01 3.78E-02 3.91E-01
104 singlet -101.631582 5.72 46097 216.934 1.99E-02 -3.31E-01 -1.73E-01 4.68E-02 3.77E-01
105 singlet -101.631310 5.72 46157 216.653 7.94E-03 1.98E-01 9.76E-02 -8.69E-02 2.38E-01
106 singlet -101.630806 5.74 46268 216.136 1.12E-02 -7.75E-02 2.22E-01 1.58E-01 2.83E-01
107 singlet -101.630124 5.75 46417 215.439 1.92E-02 -1.64E-01 -2.62E-02 -3.29E-01 3.69E-01
108 singlet -101.629480 5.77 46559 214.785 4.81E-02 5.03E-01 2.04E-01 2.13E-01 5.83E-01
109 singlet -101.629275 5.78 46604 214.578 3.51E-03 -9.81E-02 -7.87E-02 -9.49E-02 1.57E-01
110 singlet -101.629138 5.78 46634 214.439 3.24E-02 4.64E-01 -1.09E-01 -3.37E-02 4.78E-01
111 singlet -101.628880 5.79 46690 214.179 1.14E-02 -8.81E-03 2.35E-01 1.59E-01 2.84E-01
112 singlet -101.628160 5.81 46848 213.456 1.55E-02 2.64E-01 -1.67E-01 1.04E-01 3.30E-01
113 singlet -101.627551 5.82 46982 212.849 2.66E-02 -1.48E-01 -2.50E-01 -3.19E-01 4.32E-01
114 singlet -101.627058 5.84 47090 212.361 2.61E-02 -1.00E-01 4.48E-02 -4.13E-01 4.27E-01
115 singlet -101.626457 5.85 47222 211.768 4.00E-02 -1.54E-01 5.00E-01 -6.54E-02 5.28E-01
116 singlet -101.626276 5.86 47262 211.589 2.33E-02 2.23E-01 1.74E-01 2.87E-01 4.03E-01
117 singlet -101.626136 5.86 47293 211.452 1.71E-03 1.01E-02 -3.09E-02 1.04E-01 1.09E-01
118 singlet -101.625977 5.87 47328 211.296 1.59E-03 -7.58E-02 9.58E-03 -7.22E-02 1.05E-01
119 singlet -101.625741 5.87 47379 211.065 1.01E-02 2.32E-01 4.15E-02 -1.20E-01 2.65E-01
120 singlet -101.625460 5.88 47441 210.791 4.04E-02 4.61E-01 1.55E-01 -2.08E-01 5.29E-01
121 singlet -101.625151 5.89 47509 210.489 6.36E-04 -7.45E-03 4.23E-02 -5.05E-02 6.64E-02
122 singlet -101.624591 5.91 47632 209.947 1.81E-02 1.89E-01 -1.44E-01 -2.62E-01 3.54E-01
123 singlet -101.624299 5.91 47696 209.664 9.97E-03 4.17E-02 -2.45E-01 -8.13E-02 2.62E-01
124 singlet -101.624236 5.92 47710 209.603 5.39E-03 -5.94E-02 1.82E-01 -1.55E-02 1.92E-01
125 singlet -101.623532 5.93 47864 208.927 9.44E-03 -4.12E-02 2.21E-01 -1.19E-01 2.54E-01
126 singlet -101.623260 5.94 47924 208.667 1.41E-02 -1.08E-01 -2.13E-01 1.99E-01 3.11E-01
127 singlet -101.622845 5.95 48015 208.271 1.57E-02 2.52E-01 -1.97E-01 7.32E-02 3.29E-01
128 singlet -101.622351 5.97 48123 207.801 3.26E-02 -4.27E-01 1.70E-01 1.06E-01 4.72E-01
129 singlet -101.622256 5.97 48144 207.711 1.15E-02 2.51E-01 -2.04E-02 -1.23E-01 2.80E-01
130 singlet -101.622011 5.98 48198 207.480 4.76E-03 -1.75E-01 -4.66E-03 4.07E-02 1.80E-01
131 singlet -101.621396 5.99 48333 206.900 1.66E-02 3.11E-01 -2.44E-02 -1.25E-01 3.37E-01
132 singlet -101.621321 5.99 48349 206.830 4.06E-02 4.61E-01 -1.67E-01 -1.87E-01 5.25E-01
133 singlet -101.621052 6.00 48408 206.578 1.08E-02 2.68E-01 -1.52E-02 -3.98E-02 2.71E-01
134 singlet -101.621006 6.00 48419 206.535 3.72E-02 -4.85E-01 1.27E-01 3.57E-02 5.03E-01
135 singlet -101.620778 6.01 48469 206.321 1.27E-02 1.95E-01 -1.01E-01 -1.94E-01 2.93E-01
136 singlet -101.620340 6.02 48565 205.913 6.09E-03 5.78E-02 -3.19E-02 -1.92E-01 2.03E-01
137 singlet -101.620190 6.03 48598 205.773 1.86E-02 2.03E-01 1.45E-01 -2.51E-01 3.55E-01
138 singlet -101.619679 6.04 48710 205.300 9.17E-03 2.03E-01 -1.24E-01 -7.21E-02 2.49E-01
139 singlet -101.619627 6.04 48721 205.251 2.96E-03 1.07E-01 3.46E-02 -8.50E-02 1.41E-01
140 singlet -101.619267 6.05 48800 204.919 4.55E-02 1.23E-01 -5.27E-01 -1.18E-01 5.54E-01
141 singlet -101.618468 6.07 48975 204.186 2.91E-02 -4.42E-01 -1.61E-02 -7.70E-03 4.42E-01
142 singlet -101.618371 6.07 48997 204.097 1.64E-02 2.65E-01 1.85E-01 7.70E-02 3.32E-01
143 singlet -101.618222 6.08 49030 203.961 2.78E-02 -1.71E-01 3.96E-01 1.52E-02 4.32E-01
144 singlet -101.618072 6.08 49062 203.824 5.52E-02 -2.60E-01 4.09E-01 3.67E-01 6.08E-01
145 singlet -101.617861 6.09 49109 203.632 1.48E-02 1.75E-01 -2.33E-01 -1.18E-01 3.15E-01
146 singlet -101.617410 6.10 49208 203.222 1.21E-02 -7.17E-02 -7.39E-02 -2.65E-01 2.84E-01
147 singlet -101.617111 6.11 49273 202.952 6.74E-03 -9.51E-02 -1.66E-01 -9.18E-02 2.12E-01
148 singlet -101.616826 6.12 49336 202.694 6.65E-03 -2.28E-02 9.14E-02 1.88E-01 2.10E-01
149 singlet -101.616548 6.12 49397 202.444 1.10E-02 -7.11E-02 5.24E-02 -2.56E-01 2.71E-01
150 singlet -101.616275 6.13 49457 202.199 3.98E-03 3.46E-02 -2.38E-02 -1.57E-01 1.62E-01
151 singlet -101.615697 6.15 49584 201.681 3.96E-02 3.61E-01 -2.39E-01 -2.73E-01 5.12E-01
152 singlet -101.615640 6.15 49596 201.631 9.36E-03 -1.45E-01 6.03E-02 1.93E-01 2.49E-01
153 singlet -101.615283 6.16 49675 201.312 9.12E-03 -7.36E-02 -2.28E-01 5.31E-02 2.45E-01
154 singlet -101.615065 6.16 49722 201.118 1.29E-02 1.50E-01 -2.48E-01 3.44E-02 2.92E-01
155 singlet -101.614806 6.17 49779 200.889 1.20E-02 8.73E-02 -1.15E-01 -2.41E-01 2.81E-01
156 singlet -101.614502 6.18 49846 200.620 3.42E-02 1.83E-01 -4.31E-01 8.06E-02 4.75E-01
157 singlet -101.614068 6.19 49941 200.237 2.30E-02 -9.43E-02 3.58E-01 1.19E-01 3.89E-01
158 singlet -101.613522 6.21 50061 199.759 5.03E-02 -6.74E-02 -5.46E-01 1.65E-01 5.75E-01
159 singlet -101.613237 6.21 50124 199.509 1.62E-03 -9.62E-02 2.86E-02 2.43E-02 1.03E-01
160 singlet -101.613108 6.22 50152 199.396 6.42E-02 4.65E-01 2.57E-01 3.72E-01 6.49E-01
161 singlet -101.613019 6.22 50171 199.319 3.85E-02 -2.00E-01 -4.31E-01 -1.61E-01 5.02E-01
162 singlet -101.612782 6.23 50224 199.112 1.37E-02 1.05E-01 2.53E-01 1.22E-01 3.00E-01
163 singlet -101.612473 6.24 50291 198.843 5.27E-03 1.27E-01 6.20E-02 -1.20E-01 1.85E-01
164 singlet -101.612117 6.24 50369 198.535 2.54E-02 2.32E-01 -3.26E-01 -7.62E-02 4.07E-01
165 singlet -101.611662 6.26 50469 198.142 1.99E-02 7.83E-02 3.60E-02 3.50E-01 3.60E-01
166 singlet -101.611455 6.26 50515 197.964 7.13E-02 2.55E-01 2.23E-01 5.91E-01 6.81E-01
167 singlet -101.611316 6.27 50545 197.845 1.11E-02 1.95E-01 -6.82E-02 1.73E-01 2.70E-01
168 singlet -101.611188 6.27 50573 197.735 7.03E-02 2.22E-01 2.35E-02 -6.38E-01 6.76E-01
169 singlet -101.610948 6.28 50626 197.529 9.60E-03 1.60E-01 -4.76E-02 1.85E-01 2.49E-01
170 singlet -101.610641 6.29 50693 197.266 1.04E-02 2.47E-01 6.00E-02 -5.25E-02 2.60E-01
171 singlet -101.610432 6.29 50739 197.088 5.01E-02 5.27E-01 1.15E-01 1.84E-01 5.70E-01
172 singlet -101.610203 6.30 50790 196.893 1.04E-02 1.79E-01 -5.29E-02 1.81E-01 2.60E-01
173 singlet -101.610059 6.30 50821 196.770 2.57E-02 -3.18E-01 2.45E-01 -7.40E-02 4.08E-01
174 singlet -101.609922 6.30 50851 196.655 2.80E-02 -2.22E-01 2.96E-01 2.10E-01 4.26E-01
175 singlet -101.609396 6.32 50967 196.209 2.12E-02 1.10E-01 -3.26E-01 -1.36E-01 3.70E-01
176 singlet -101.609059 6.33 51041 195.925 4.42E-03 4.20E-02 -3.89E-04 -1.63E-01 1.68E-01
177 singlet -101.609006 6.33 51052 195.880 4.41E-02 3.89E-01 3.64E-01 -2.55E-02 5.33E-01
178 singlet -101.608654 6.34 51129 195.584 6.85E-03 -1.46E-01 1.38E-01 -5.71E-02 2.10E-01
179 singlet -101.608438 6.35 51177 195.403 5.31E-02 8.14E-02 -5.32E-01 -2.27E-01 5.84E-01
180 singlet -101.608230 6.35 51222 195.229 2.69E-02 2.95E-01 2.63E-01 1.27E-01 4.15E-01
181 singlet -101.607691 6.37 51341 194.779 1.72E-02 -8.51E-02 2.92E-01 -1.33E-01 3.32E-01
182 singlet -101.607492 6.37 51385 194.613 1.79E-02 -1.43E-01 1.76E-01 -2.51E-01 3.39E-01
183 singlet -101.607277 6.38 51432 194.434 9.65E-02 -6.11E-02 5.97E-01 5.06E-01 7.86E-01
184 singlet -101.606959 6.39 51502 194.171 5.15E-02 -5.60E-02 8.07E-02 -5.65E-01 5.74E-01
185 singlet -101.606789 6.39 51539 194.031 6.01E-02 4.94E-01 3.61E-01 -9.37E-02 6.19E-01
186 singlet -101.606425 6.40 51619 193.730 1.18E-01 6.90E-01 2.57E-01 4.63E-01 8.70E-01
187 singlet -101.606252 6.40 51657 193.588 3.35E-02 -1.29E-01 -4.41E-01 4.67E-02 4.62E-01
188 singlet -101.606058 6.41 51699 193.429 1.20E-01 -6.03E-01 -1.66E-01 -6.09E-01 8.74E-01
189 singlet -101.605966 6.41 51719 193.353 2.67E-02 -3.74E-01 -1.69E-01 3.28E-02 4.12E-01
190 singlet -101.605503 6.42 51821 192.974 1.44E-02 -2.11E-01 -1.15E-01 -1.83E-01 3.02E-01
191 singlet -101.605231 6.43 51881 192.752 4.00E-02 -4.08E-01 -2.08E-01 -2.10E-01 5.04E-01
192 singlet -101.605162 6.43 51896 192.696 1.90E-02 3.20E-01 2.40E-04 1.34E-01 3.47E-01
193 singlet -101.604368 6.46 52070 192.051 2.31E-02 2.81E-01 -2.54E-01 4.68E-02 3.82E-01
194 singlet -101.604211 6.46 52105 191.924 3.41E-02 -6.86E-02 -4.45E-01 -1.14E-01 4.64E-01
195 singlet -101.604120 6.46 52124 191.851 6.59E-04 1.29E-03 -4.14E-02 -4.94E-02 6.44E-02
196 singlet -101.604027 6.47 52145 191.775 4.64E-03 -8.71E-03 -1.47E-01 8.59E-02 1.71E-01
197 singlet -101.603834 6.47 52187 191.620 1.38E-02 2.60E-01 -1.02E-01 -9.53E-02 2.95E-01
198 singlet -101.603406 6.48 52281 191.275 6.13E-03 1.79E-01 -5.84E-02 -5.59E-02 1.96E-01
199 singlet -101.603236 6.49 52318 191.139 4.07E-02 -2.61E-01 -4.33E-01 -1.12E-02 5.06E-01
200 singlet -101.603010 6.49 52368 190.957 1.04E-02 2.18E-01 -1.83E-02 -1.33E-01 2.56E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.52Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 113a -0.4212 1.91
112a -4.6243 113a -0.4212 96.56
112a -4.6243 114a -0.3168 1.04

2 singlet∆E (eV): 3.61Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 114a -0.3168 2.19
112a -4.6243 113a -0.4212 1.07
112a -4.6243 114a -0.3168 95.89

3 singlet∆E (eV): 3.90Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.9184 113a -0.4212 1.3
109a -4.9571 113a -0.4212 9.22
110a -4.9439 113a -0.4212 83.93
111a -4.9366 113a -0.4212 1.53
112a -4.6243 115a 0.1190 1.37

4 singlet∆E (eV): 3.99Osc. strength : 8.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.9184 114a -0.3168 1.47
109a -4.9571 114a -0.3168 9.54
110a -4.9439 114a -0.3168 81.06
111a -4.9366 114a -0.3168 1.35
112a -4.6243 115a 0.1190 2.98

5 singlet∆E (eV): 4.01Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -4.9366 113a -0.4212 75.45
111a -4.9366 114a -0.3168 4.46
112a -4.6243 115a 0.1190 11.57

6 singlet∆E (eV): 4.01Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.9439 113a -0.4212 3.61
110a -4.9439 114a -0.3168 2.43
110a -4.9439 116a 0.3199 3.56
110a -4.9439 118a 0.4920 1.76
111a -4.9366 113a -0.4212 13.43
112a -4.6243 115a 0.1190 59.62
112a -4.6243 116a 0.3199 3.12
112a -4.6243 117a 0.3922 3.33
112a -4.6243 118a 0.4920 3.46

7 singlet∆E (eV): 4.03Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 113a -0.4212 83.87
109a -4.9571 119a 0.5428 1.47
110a -4.9439 113a -0.4212 8.64
111a -4.9366 114a -0.3168 1.5

8 singlet∆E (eV): 4.04Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 113a -0.4212 1.71
109a -4.9571 114a -0.3168 1.04
111a -4.9366 113a -0.4212 7.04
111a -4.9366 114a -0.3168 75.38
111a -4.9366 118a 0.4920 2.98
111a -4.9366 120a 0.6514 1.92
111a -4.9366 122a 0.8402 1.42
111a -4.9366 123a 0.8905 1.54
111a -4.9366 124a 0.9407 1.81

9 singlet∆E (eV): 4.14Osc. strength : 6.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 114a -0.3168 4.06
109a -4.9571 115a 0.1190 2.28
110a -4.9439 114a -0.3168 1.17
110a -4.9439 115a 0.1190 20.9
110a -4.9439 117a 0.3922 6.25
110a -4.9439 121a 0.8015 1.25
112a -4.6243 115a 0.1190 1.7
112a -4.6243 116a 0.3199 42.98
112a -4.6243 117a 0.3922 7.73
112a -4.6243 118a 0.4920 4.28

10 singlet∆E (eV): 4.14Osc. strength : 8.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 114a -0.3168 81.38
110a -4.9439 114a -0.3168 9.95
110a -4.9439 115a 0.1190 1.8
112a -4.6243 116a 0.3199 2.24

11 singlet∆E (eV): 4.22Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -4.9366 113a -0.4212 1.68
111a -4.9366 115a 0.1190 41.69
111a -4.9366 116a 0.3199 24.61
111a -4.9366 118a 0.4920 16.88
111a -4.9366 119a 0.5428 2.65
111a -4.9366 122a 0.8402 2.27
111a -4.9366 123a 0.8905 2.33

12 singlet∆E (eV): 4.24Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 113a -0.4212 2.57
109a -4.9571 115a 0.1190 25.09
109a -4.9571 116a 0.3199 18.89
109a -4.9571 117a 0.3922 14.53
109a -4.9571 119a 0.5428 5.87
109a -4.9571 120a 0.6514 7.87
109a -4.9571 121a 0.8015 6.51
109a -4.9571 123a 0.8905 1.98
110a -4.9439 115a 0.1190 3.41
110a -4.9439 116a 0.3199 2.75

13 singlet∆E (eV): 4.27Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 113a -0.4212 1.61
109a -4.9571 114a -0.3168 1.35
109a -4.9571 115a 0.1190 8.22
109a -4.9571 117a 0.3922 11.68
109a -4.9571 118a 0.4920 6.62
109a -4.9571 119a 0.5428 32.69
109a -4.9571 120a 0.6514 4.94
109a -4.9571 122a 0.8402 1.21
109a -4.9571 123a 0.8905 10.27
109a -4.9571 124a 0.9407 3.19

14 singlet∆E (eV): 4.30Osc. strength : 4.82E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 115a 0.1190 1.32
110a -4.9439 115a 0.1190 2.15
110a -4.9439 119a 0.5428 1.09
110a -4.9439 123a 0.8905 1.28
112a -4.6243 115a 0.1190 1.23
112a -4.6243 116a 0.3199 19.76
112a -4.6243 117a 0.3922 17.94
112a -4.6243 118a 0.4920 27.96
112a -4.6243 119a 0.5428 11.41
112a -4.6243 120a 0.6514 5.9

15 singlet∆E (eV): 4.40Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
111a -4.9366 114a -0.3168 15.29
111a -4.9366 116a 0.3199 5.13
111a -4.9366 117a 0.3922 6.65
111a -4.9366 118a 0.4920 20.84
111a -4.9366 119a 0.5428 5.78
111a -4.9366 120a 0.6514 11.14
111a -4.9366 121a 0.8015 1.16
111a -4.9366 122a 0.8402 8.12
111a -4.9366 123a 0.8905 7.6
111a -4.9366 124a 0.9407 8.39

16 singlet∆E (eV): 4.43Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 115a 0.1190 1.68
110a -4.9439 116a 0.3199 6.92
110a -4.9439 117a 0.3922 2.57
110a -4.9439 118a 0.4920 1.9
110a -4.9439 119a 0.5428 1.08
110a -4.9439 121a 0.8015 1.42
110a -4.9439 122a 0.8402 1.42
112a -4.6243 115a 0.1190 15.06
112a -4.6243 116a 0.3199 4.02
112a -4.6243 117a 0.3922 22.39

17 singlet∆E (eV): 4.45Osc. strength : 1.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.9439 118a 0.4920 4.3
110a -4.9439 119a 0.5428 2.2
110a -4.9439 125a 0.9853 1.22
112a -4.6243 115a 0.1190 1.28
112a -4.6243 116a 0.3199 9.21
112a -4.6243 118a 0.4920 6.69
112a -4.6243 119a 0.5428 61.15
112a -4.6243 120a 0.6514 1.16
112a -4.6243 121a 0.8015 1.03
112a -4.6243 122a 0.8402 1.89

18 singlet∆E (eV): 4.54Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 115a 0.1190 4.62
110a -4.9439 115a 0.1190 36.38
110a -4.9439 116a 0.3199 1.2
110a -4.9439 117a 0.3922 3.11
112a -4.6243 116a 0.3199 10.88
112a -4.6243 117a 0.3922 32.48
112a -4.6243 120a 0.6514 1.97
112a -4.6243 121a 0.8015 1.11
112a -4.6243 126a 1.0546 2.08

19 singlet∆E (eV): 4.59Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 113a -0.4212 3.23
108a -5.7023 114a -0.3168 1.36
108a -5.7023 115a 0.1190 1.13
109a -4.9571 115a 0.1190 1.13
109a -4.9571 116a 0.3199 3.14
110a -4.9439 115a 0.1190 10.17
110a -4.9439 116a 0.3199 23.52
110a -4.9439 117a 0.3922 1.21
110a -4.9439 119a 0.5428 1.42
110a -4.9439 120a 0.6514 3.89

20 singlet∆E (eV): 4.62Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 113a -0.4212 1.13
107a -5.9184 113a -0.4212 1.22
108a -5.7023 113a -0.4212 88.8
110a -4.9439 116a 0.3199 1.18
112a -4.6243 113a -0.4212 1.88

21 singlet∆E (eV): 4.64Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.9184 113a -0.4212 1.1
108a -5.7023 113a -0.4212 1.24
110a -4.9439 115a 0.1190 2.15
110a -4.9439 116a 0.3199 1.09
110a -4.9439 117a 0.3922 1.7
110a -4.9439 118a 0.4920 4.48
110a -4.9439 119a 0.5428 3.2
110a -4.9439 127a 1.1143 3.05
111a -4.9366 115a 0.1190 1.34
112a -4.6243 118a 0.4920 5.25

22 singlet∆E (eV): 4.66Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 114a -0.3168 1.54
108a -5.7023 116a 0.3199 1.22
110a -4.9439 115a 0.1190 4.65
110a -4.9439 116a 0.3199 1.8
110a -4.9439 117a 0.3922 1.76
110a -4.9439 119a 0.5428 1.48
110a -4.9439 121a 0.8015 5.09
110a -4.9439 122a 0.8402 1.42
112a -4.6243 118a 0.4920 1.39
112a -4.6243 119a 0.5428 3.95

23 singlet∆E (eV): 4.67Osc. strength : 7.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 114a -0.3168 15.16
109a -4.9571 115a 0.1190 1.71
109a -4.9571 117a 0.3922 1.12
110a -4.9439 117a 0.3922 3.12
110a -4.9439 118a 0.4920 4.61
110a -4.9439 119a 0.5428 5.05
110a -4.9439 120a 0.6514 1.57
110a -4.9439 124a 0.9407 2.58
110a -4.9439 125a 0.9853 1.22
112a -4.6243 118a 0.4920 1.68

24 singlet∆E (eV): 4.69Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 114a -0.3168 2.07
110a -4.9439 115a 0.1190 1.04
111a -4.9366 115a 0.1190 45.35
111a -4.9366 116a 0.3199 13.54
111a -4.9366 118a 0.4920 9.36
111a -4.9366 119a 0.5428 2.35
111a -4.9366 121a 0.8015 1.25
111a -4.9366 122a 0.8402 9.69
111a -4.9366 123a 0.8905 2.71
111a -4.9366 125a 0.9853 2.06

25 singlet∆E (eV): 4.70Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 114a -0.3168 43.39
109a -4.9571 115a 0.1190 3.12
109a -4.9571 116a 0.3199 1.37
109a -4.9571 117a 0.3922 3.03
109a -4.9571 121a 0.8015 1.08
110a -4.9439 116a 0.3199 12.83
110a -4.9439 117a 0.3922 7.14
111a -4.9366 115a 0.1190 1.41
112a -4.6243 114a -0.3168 1.11
112a -4.6243 121a 0.8015 5.04

26 singlet∆E (eV): 4.71Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 114a -0.3168 2.11
109a -4.9571 115a 0.1190 42.32
109a -4.9571 116a 0.3199 6.23
109a -4.9571 117a 0.3922 6.89
109a -4.9571 120a 0.6514 1.77
109a -4.9571 121a 0.8015 15.86
109a -4.9571 128a 1.1949 1.86
110a -4.9439 115a 0.1190 5.2
110a -4.9439 117a 0.3922 3.92
110a -4.9439 121a 0.8015 2.79

27 singlet∆E (eV): 4.73Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.9184 114a -0.3168 3.57
108a -5.7023 114a -0.3168 23.21
110a -4.9439 116a 0.3199 6.15
110a -4.9439 117a 0.3922 3.68
110a -4.9439 118a 0.4920 2.89
110a -4.9439 119a 0.5428 8.49
110a -4.9439 120a 0.6514 1.74
110a -4.9439 124a 0.9407 1.14
110a -4.9439 126a 1.0546 1.32
112a -4.6243 118a 0.4920 1.84

28 singlet∆E (eV): 4.78Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 113a -0.4212 1.39
107a -5.9184 113a -0.4212 9.48
107a -5.9184 114a -0.3168 6.84
109a -4.9571 117a 0.3922 1.03
110a -4.9439 116a 0.3199 5.64
110a -4.9439 117a 0.3922 9.72
110a -4.9439 118a 0.4920 2.17
110a -4.9439 119a 0.5428 1.17
110a -4.9439 122a 0.8402 1.29
110a -4.9439 124a 0.9407 5.6

29 singlet∆E (eV): 4.78Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 113a -0.4212 2.69
107a -5.9184 113a -0.4212 74.8
110a -4.9439 113a -0.4212 1.16
110a -4.9439 116a 0.3199 2.63
110a -4.9439 119a 0.5428 1.71
112a -4.6243 123a 0.8905 1.58
112a -4.6243 127a 1.1143 4.72

30 singlet∆E (eV): 4.80Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.9184 113a -0.4212 4.53
109a -4.9571 117a 0.3922 4.17
110a -4.9439 116a 0.3199 12.33
110a -4.9439 117a 0.3922 3.86
110a -4.9439 118a 0.4920 1.32
110a -4.9439 119a 0.5428 7.37
110a -4.9439 122a 0.8402 3.7
111a -4.9366 117a 0.3922 1.3
112a -4.6243 115a 0.1190 1.31
112a -4.6243 118a 0.4920 6.29

31 singlet∆E (eV): 4.82Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.9439 117a 0.3922 1.26
111a -4.9366 116a 0.3199 38.79
111a -4.9366 118a 0.4920 7.09
111a -4.9366 119a 0.5428 14.35
111a -4.9366 120a 0.6514 1.67
111a -4.9366 121a 0.8015 1.62
111a -4.9366 122a 0.8402 3.36
111a -4.9366 123a 0.8905 1.11
111a -4.9366 124a 0.9407 6.02
111a -4.9366 125a 0.9853 10.92

32 singlet∆E (eV): 4.83Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 116a 0.3199 30.17
109a -4.9571 117a 0.3922 5.97
109a -4.9571 119a 0.5428 2.54
109a -4.9571 123a 0.8905 1.11
110a -4.9439 117a 0.3922 10.93
110a -4.9439 119a 0.5428 13.22
110a -4.9439 125a 0.9853 2.31
112a -4.6243 121a 0.8015 8.91
112a -4.6243 123a 0.8905 7.6

33 singlet∆E (eV): 4.84Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 116a 0.3199 17.28
109a -4.9571 117a 0.3922 11.03
109a -4.9571 119a 0.5428 13.69
110a -4.9439 116a 0.3199 7.32
110a -4.9439 118a 0.4920 1.86
110a -4.9439 119a 0.5428 13.33
110a -4.9439 120a 0.6514 1.24
110a -4.9439 121a 0.8015 2
112a -4.6243 118a 0.4920 2.99
112a -4.6243 121a 0.8015 8.18

34 singlet∆E (eV): 4.86Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -6.2089 113a -0.4212 1.21
106a -6.1342 113a -0.4212 4.2
106a -6.1342 114a -0.3168 1.29
107a -5.9184 114a -0.3168 24.07
110a -4.9439 117a 0.3922 1.15
110a -4.9439 118a 0.4920 2.91
110a -4.9439 119a 0.5428 2.43
110a -4.9439 120a 0.6514 1.17
110a -4.9439 121a 0.8015 1.52
111a -4.9366 116a 0.3199 3.16

35 singlet∆E (eV): 4.87Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -6.2089 113a -0.4212 1.25
106a -6.1342 113a -0.4212 5.9
106a -6.1342 114a -0.3168 1.27
107a -5.9184 114a -0.3168 16.21
111a -4.9366 116a 0.3199 1.96
111a -4.9366 117a 0.3922 40.3
111a -4.9366 118a 0.4920 1.74
111a -4.9366 121a 0.8015 2.52
111a -4.9366 124a 0.9407 1.93
111a -4.9366 126a 1.0546 5.35

36 singlet∆E (eV): 4.88Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 113a -0.4212 3.76
106a -6.1342 114a -0.3168 2.65
107a -5.9184 113a -0.4212 1.11
107a -5.9184 114a -0.3168 15.22
109a -4.9571 119a 0.5428 1.27
109a -4.9571 121a 0.8015 1.27
109a -4.9571 124a 0.9407 1.16
110a -4.9439 117a 0.3922 1.29
110a -4.9439 118a 0.4920 1.82
110a -4.9439 119a 0.5428 5.2

37 singlet∆E (eV): 4.89Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 113a -0.4212 1.46
109a -4.9571 117a 0.3922 3.92
109a -4.9571 118a 0.4920 2.96
109a -4.9571 121a 0.8015 3.4
109a -4.9571 122a 0.8402 4.7
109a -4.9571 124a 0.9407 35.79
109a -4.9571 125a 0.9853 11.39
109a -4.9571 127a 1.1143 9.39
110a -4.9439 118a 0.4920 1.52
110a -4.9439 121a 0.8015 1.16

38 singlet∆E (eV): 4.89Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 114a -0.3168 2.73
105a -6.2089 113a -0.4212 4.52
106a -6.1342 113a -0.4212 56.89
107a -5.9184 113a -0.4212 1.79
107a -5.9184 114a -0.3168 23.75

39 singlet∆E (eV): 4.92Osc. strength : 7.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 117a 0.3922 1.51
109a -4.9571 118a 0.4920 2.42
109a -4.9571 122a 0.8402 1.17
110a -4.9439 115a 0.1190 2.86
110a -4.9439 117a 0.3922 17.86
110a -4.9439 118a 0.4920 22.41
110a -4.9439 119a 0.5428 1.83
110a -4.9439 120a 0.6514 1.06
110a -4.9439 121a 0.8015 1.28
110a -4.9439 122a 0.8402 4.23

40 singlet∆E (eV): 4.94Osc. strength : 7.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -4.9439 117a 0.3922 2.79
111a -4.9366 117a 0.3922 7.45
111a -4.9366 118a 0.4920 3.12
111a -4.9366 119a 0.5428 19.31
111a -4.9366 122a 0.8402 29.46
111a -4.9366 124a 0.9407 5.44
111a -4.9366 126a 1.0546 3.01
111a -4.9366 127a 1.1143 12.29
111a -4.9366 130a 1.3983 3.12
112a -4.6243 122a 0.8402 1.46

41 singlet∆E (eV): 4.95Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 115a 0.1190 4
109a -4.9571 116a 0.3199 7.92
109a -4.9571 117a 0.3922 14.22
109a -4.9571 119a 0.5428 5.57
109a -4.9571 120a 0.6514 10.53
109a -4.9571 121a 0.8015 21.44
109a -4.9571 125a 0.9853 5.2
109a -4.9571 126a 1.0546 1.37
109a -4.9571 127a 1.1143 2.03
109a -4.9571 128a 1.1949 3.75

42 singlet∆E (eV): 4.99Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 114a -0.3168 1.25
109a -4.9571 117a 0.3922 2.76
109a -4.9571 118a 0.4920 2.61
109a -4.9571 122a 0.8402 1.52
109a -4.9571 126a 1.0546 1.2
110a -4.9439 118a 0.4920 19.47
110a -4.9439 119a 0.5428 2.62
110a -4.9439 122a 0.8402 1.31
110a -4.9439 123a 0.8905 7.28
110a -4.9439 125a 0.9853 1.16

43 singlet∆E (eV): 5.00Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 114a -0.3168 1.84
109a -4.9571 117a 0.3922 3.62
109a -4.9571 118a 0.4920 41.11
109a -4.9571 119a 0.5428 9.8
109a -4.9571 120a 0.6514 2.28
109a -4.9571 125a 0.9853 1.67
109a -4.9571 126a 1.0546 3.74
111a -4.9366 118a 0.4920 2.12
111a -4.9366 119a 0.5428 1.16
112a -4.6243 118a 0.4920 1.01

44 singlet∆E (eV): 5.01Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 114a -0.3168 1.18
111a -4.9366 115a 0.1190 2.27
111a -4.9366 116a 0.3199 1.22
111a -4.9366 117a 0.3922 4.01
111a -4.9366 118a 0.4920 3.95
111a -4.9366 119a 0.5428 5.24
111a -4.9366 120a 0.6514 6.68
111a -4.9366 122a 0.8402 3.5
111a -4.9366 123a 0.8905 14.42
111a -4.9366 124a 0.9407 10.12

45 singlet∆E (eV): 5.02Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -6.2089 114a -0.3168 1.5
106a -6.1342 114a -0.3168 70.13
107a -5.9184 114a -0.3168 2.52
108a -5.7023 114a -0.3168 1.6
109a -4.9571 118a 0.4920 4.5
109a -4.9571 119a 0.5428 2.07
110a -4.9439 124a 0.9407 1.07
112a -4.6243 124a 0.9407 1.34
112a -4.6243 126a 1.0546 1.72
112a -4.6243 127a 1.1143 1.49

46 singlet∆E (eV): 5.05Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 114a -0.3168 7.77
109a -4.9571 118a 0.4920 4.45
109a -4.9571 119a 0.5428 3.05
109a -4.9571 124a 0.9407 1.24
110a -4.9439 119a 0.5428 1.48
110a -4.9439 123a 0.8905 1.22
110a -4.9439 124a 0.9407 1.64
112a -4.6243 117a 0.3922 1.16
112a -4.6243 118a 0.4920 1.23
112a -4.6243 120a 0.6514 1.04

47 singlet∆E (eV): 5.07Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 114a -0.3168 2.58
102a -6.5121 113a -0.4212 4.21
103a -6.4144 113a -0.4212 2.4
105a -6.2089 113a -0.4212 31.71
106a -6.1342 113a -0.4212 9.66
109a -4.9571 120a 0.6514 1.08
110a -4.9439 118a 0.4920 1.05
110a -4.9439 119a 0.5428 1.44
110a -4.9439 120a 0.6514 10.66
110a -4.9439 121a 0.8015 3.32

48 singlet∆E (eV): 5.08Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 114a -0.3168 2.18
102a -6.5121 113a -0.4212 3.67
103a -6.4144 113a -0.4212 2.47
105a -6.2089 113a -0.4212 23.68
106a -6.1342 113a -0.4212 8.05
108a -5.7023 115a 0.1190 1.12
109a -4.9571 120a 0.6514 1.62
110a -4.9439 118a 0.4920 1.25
110a -4.9439 120a 0.6514 16.21
110a -4.9439 121a 0.8015 3.9

49 singlet∆E (eV): 5.08Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 115a 0.1190 6.92
108a -5.7023 116a 0.3199 1.51
108a -5.7023 124a 0.9407 1.25
109a -4.9571 120a 0.6514 1.77
109a -4.9571 121a 0.8015 1.25
109a -4.9571 122a 0.8402 1.02
110a -4.9439 116a 0.3199 1.57
110a -4.9439 120a 0.6514 15.67
110a -4.9439 121a 0.8015 11.38
110a -4.9439 122a 0.8402 9.25

50 singlet∆E (eV): 5.09Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 114a -0.3168 1.57
108a -5.7023 115a 0.1190 4.7
108a -5.7023 116a 0.3199 2.09
108a -5.7023 117a 0.3922 1.61
108a -5.7023 120a 0.6514 1.01
109a -4.9571 118a 0.4920 1.61
109a -4.9571 123a 0.8905 1.51
110a -4.9439 119a 0.5428 2.98
110a -4.9439 120a 0.6514 6.41
110a -4.9439 122a 0.8402 5.89

51 singlet∆E (eV): 5.10Osc. strength : 6.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 115a 0.1190 1.42
110a -4.9439 123a 0.8905 1.53
110a -4.9439 124a 0.9407 1.72
111a -4.9366 115a 0.1190 1.48
111a -4.9366 118a 0.4920 19.51
111a -4.9366 119a 0.5428 24.31
111a -4.9366 120a 0.6514 21.78
111a -4.9366 121a 0.8015 1.32
111a -4.9366 122a 0.8402 8.13
111a -4.9366 127a 1.1143 1.06

52 singlet∆E (eV): 5.12Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.9184 115a 0.1190 1.86
107a -5.9184 116a 0.3199 2.2
108a -5.7023 115a 0.1190 37.94
108a -5.7023 116a 0.3199 2.73
108a -5.7023 118a 0.4920 2.26
109a -4.9571 118a 0.4920 1.09
110a -4.9439 122a 0.8402 10.22
110a -4.9439 123a 0.8905 2.81
110a -4.9439 125a 0.9853 1.09
110a -4.9439 126a 1.0546 2.54

53 singlet∆E (eV): 5.15Osc. strength : 2.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 113a -0.4212 1.02
105a -6.2089 113a -0.4212 1.32
108a -5.7023 115a 0.1190 5.55
109a -4.9571 116a 0.3199 2.18
109a -4.9571 118a 0.4920 11.94
109a -4.9571 119a 0.5428 4.17
109a -4.9571 120a 0.6514 10.21
109a -4.9571 122a 0.8402 4.08
109a -4.9571 123a 0.8905 13.09
109a -4.9571 127a 1.1143 1.52

54 singlet∆E (eV): 5.16Osc. strength : 8.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 1.68
99a -7.1935 114a -0.3168 5.75
100a -6.8949 113a -0.4212 3.22
100a -6.8949 114a -0.3168 1.64
102a -6.5121 113a -0.4212 13.52
103a -6.4144 113a -0.4212 16.46
105a -6.2089 113a -0.4212 25.47
105a -6.2089 114a -0.3168 17.64
108a -5.7023 115a 0.1190 1.18

55 singlet∆E (eV): 5.16Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
108a -5.7023 115a 0.1190 5.49
109a -4.9571 118a 0.4920 5.08
109a -4.9571 120a 0.6514 6.28
109a -4.9571 121a 0.8015 1.04
109a -4.9571 122a 0.8402 2.05
109a -4.9571 123a 0.8905 1.53
109a -4.9571 124a 0.9407 3.76
109a -4.9571 127a 1.1143 2.04
109a -4.9571 128a 1.1949 1.39
110a -4.9439 120a 0.6514 3.12

56 singlet∆E (eV): 5.19Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 114a -0.3168 1.04
102a -6.5121 113a -0.4212 2.81
103a -6.4144 113a -0.4212 3.76
104a -6.3811 114a -0.3168 1.99
105a -6.2089 113a -0.4212 2.56
105a -6.2089 114a -0.3168 35.91
106a -6.1342 114a -0.3168 1.8
107a -5.9184 115a 0.1190 3.43
108a -5.7023 115a 0.1190 1.94
108a -5.7023 116a 0.3199 2.31

57 singlet∆E (eV): 5.19Osc. strength : 9.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3811 114a -0.3168 1.4
105a -6.2089 114a -0.3168 22.07
106a -6.1342 114a -0.3168 1.14
109a -4.9571 120a 0.6514 1
110a -4.9439 120a 0.6514 1.25
110a -4.9439 125a 0.9853 3.08
111a -4.9366 119a 0.5428 6.61
111a -4.9366 120a 0.6514 19.47
111a -4.9366 121a 0.8015 3.53
111a -4.9366 122a 0.8402 6.13

58 singlet∆E (eV): 5.20Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 113a -0.4212 1.56
103a -6.4144 113a -0.4212 1.35
105a -6.2089 114a -0.3168 10.38
107a -5.9184 115a 0.1190 14.1
107a -5.9184 117a 0.3922 2
108a -5.7023 115a 0.1190 1.7
108a -5.7023 116a 0.3199 7.74
110a -4.9439 120a 0.6514 1.45
110a -4.9439 121a 0.8015 1.15
110a -4.9439 122a 0.8402 5.09

59 singlet∆E (eV): 5.22Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.9184 115a 0.1190 2.99
108a -5.7023 115a 0.1190 3.06
108a -5.7023 119a 0.5428 1.4
110a -4.9439 119a 0.5428 2.3
110a -4.9439 120a 0.6514 2.5
110a -4.9439 121a 0.8015 3.14
110a -4.9439 125a 0.9853 14.19
111a -4.9366 120a 0.6514 12.23
111a -4.9366 122a 0.8402 2.62
111a -4.9366 123a 0.8905 4.56

60 singlet∆E (eV): 5.24Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -5.9184 115a 0.1190 21.72
107a -5.9184 117a 0.3922 2.09
108a -5.7023 116a 0.3199 10.84
109a -4.9571 121a 0.8015 1.49
110a -4.9439 120a 0.6514 1.74
110a -4.9439 121a 0.8015 9.71
110a -4.9439 122a 0.8402 1.63
110a -4.9439 124a 0.9407 1.11
110a -4.9439 125a 0.9853 2.44
110a -4.9439 126a 1.0546 1.98

61 singlet∆E (eV): 5.26Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3811 114a -0.3168 1.45
109a -4.9571 120a 0.6514 2.28
109a -4.9571 123a 0.8905 5.8
109a -4.9571 125a 0.9853 1.5
109a -4.9571 127a 1.1143 1.52
110a -4.9439 120a 0.6514 1.16
110a -4.9439 121a 0.8015 3.91
110a -4.9439 122a 0.8402 1.36
110a -4.9439 123a 0.8905 15.7
110a -4.9439 124a 0.9407 9.7

62 singlet∆E (eV): 5.28Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3811 113a -0.4212 7.09
104a -6.3811 114a -0.3168 4.47
109a -4.9571 117a 0.3922 1.83
109a -4.9571 120a 0.6514 24.92
109a -4.9571 121a 0.8015 2.81
109a -4.9571 122a 0.8402 2.69
109a -4.9571 123a 0.8905 25.84
109a -4.9571 125a 0.9853 1.89
109a -4.9571 126a 1.0546 1.37
109a -4.9571 131a 1.5265 1.49

63 singlet∆E (eV): 5.28Osc. strength : 4.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 113a -0.4212 2.04
103a -6.4144 113a -0.4212 5.18
104a -6.3811 113a -0.4212 69.88
104a -6.3811 114a -0.3168 2.66
109a -4.9571 120a 0.6514 3.37
109a -4.9571 123a 0.8905 3.61
110a -4.9439 123a 0.8905 2.26

64 singlet∆E (eV): 5.30Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3811 113a -0.4212 8.19
104a -6.3811 114a -0.3168 33.86
104a -6.3811 123a 0.8905 1.07
104a -6.3811 124a 0.9407 1
105a -6.2089 114a -0.3168 1.93
107a -5.9184 115a 0.1190 2.42
108a -5.7023 117a 0.3922 2.37
108a -5.7023 118a 0.4920 1.3
110a -4.9439 122a 0.8402 4.59
110a -4.9439 123a 0.8905 1.72

65 singlet∆E (eV): 5.31Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3811 113a -0.4212 2.16
104a -6.3811 114a -0.3168 20.61
105a -6.2089 114a -0.3168 1.49
107a -5.9184 115a 0.1190 1.02
109a -4.9571 120a 0.6514 1.2
109a -4.9571 123a 0.8905 1.29
110a -4.9439 122a 0.8402 4.04
110a -4.9439 123a 0.8905 1.49
110a -4.9439 125a 0.9853 4.74
110a -4.9439 126a 1.0546 2.58

66 singlet∆E (eV): 5.32Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 113a -0.4212 1.02
107a -5.9184 115a 0.1190 1.44
109a -4.9571 122a 0.8402 2.02
109a -4.9571 124a 0.9407 2.57
109a -4.9571 126a 1.0546 3.73
110a -4.9439 122a 0.8402 2.58
110a -4.9439 123a 0.8905 3.4
110a -4.9439 127a 1.1143 3.24
111a -4.9366 117a 0.3922 3.53
111a -4.9366 120a 0.6514 4.63

67 singlet∆E (eV): 5.33Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3811 114a -0.3168 3.46
109a -4.9571 121a 0.8015 1.24
111a -4.9366 116a 0.3199 1.68
111a -4.9366 117a 0.3922 1.68
111a -4.9366 119a 0.5428 2.8
111a -4.9366 121a 0.8015 49.07
111a -4.9366 123a 0.8905 2.5
111a -4.9366 124a 0.9407 6.67
111a -4.9366 125a 0.9853 13.48
111a -4.9366 126a 1.0546 1.04

68 singlet∆E (eV): 5.33Osc. strength : 7.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 113a -0.4212 1.82
103a -6.4144 113a -0.4212 2.67
103a -6.4144 119a 0.5428 1.04
104a -6.3811 114a -0.3168 1.18
109a -4.9571 118a 0.4920 1.8
109a -4.9571 120a 0.6514 4.37
109a -4.9571 121a 0.8015 4.02
109a -4.9571 122a 0.8402 19.8
109a -4.9571 123a 0.8905 4.45
109a -4.9571 124a 0.9407 9.15

69 singlet∆E (eV): 5.35Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 113a -0.4212 22.29
103a -6.4144 113a -0.4212 37.37
103a -6.4144 119a 0.5428 3.02
103a -6.4144 123a 0.8905 1.2
104a -6.3811 113a -0.4212 3.56
105a -6.2089 119a 0.5428 1.99
109a -4.9571 122a 0.8402 2.35
109a -4.9571 124a 0.9407 2.89
109a -4.9571 126a 1.0546 1.35
110a -4.9439 123a 0.8905 1.18

70 singlet∆E (eV): 5.36Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3811 114a -0.3168 2.5
105a -6.2089 115a 0.1190 1.56
106a -6.1342 115a 0.1190 9.35
106a -6.1342 116a 0.3199 1.26
106a -6.1342 118a 0.4920 1.06
107a -5.9184 115a 0.1190 7.36
108a -5.7023 117a 0.3922 4.79
108a -5.7023 118a 0.4920 3.47
108a -5.7023 119a 0.5428 1.07
109a -4.9571 122a 0.8402 2.22

71 singlet∆E (eV): 5.38Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 113a -0.4212 1.15
103a -6.4144 114a -0.3168 2.21
107a -5.9184 115a 0.1190 2.73
108a -5.7023 116a 0.3199 2.66
108a -5.7023 119a 0.5428 1.19
109a -4.9571 119a 0.5428 1.55
109a -4.9571 124a 0.9407 1.08
109a -4.9571 125a 0.9853 3.64
109a -4.9571 127a 1.1143 1.36
109a -4.9571 128a 1.1949 1.14

72 singlet∆E (eV): 5.38Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 113a -0.4212 1.89
103a -6.4144 113a -0.4212 2.94
104a -6.3811 113a -0.4212 1.29
104a -6.3811 114a -0.3168 1.62
107a -5.9184 115a 0.1190 4.7
108a -5.7023 115a 0.1190 4.58
108a -5.7023 116a 0.3199 13.84
108a -5.7023 117a 0.3922 1.86
108a -5.7023 118a 0.4920 1.28
108a -5.7023 119a 0.5428 5.01

73 singlet∆E (eV): 5.39Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
109a -4.9571 117a 0.3922 1.91
109a -4.9571 121a 0.8015 18.93
109a -4.9571 122a 0.8402 23.19
109a -4.9571 124a 0.9407 2.93
109a -4.9571 126a 1.0546 3.23
109a -4.9571 127a 1.1143 12.38
109a -4.9571 128a 1.1949 9.93
109a -4.9571 129a 1.3448 4.27
109a -4.9571 130a 1.3983 1.53
109a -4.9571 133a 1.7460 1.75

74 singlet∆E (eV): 5.41Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 114a -0.3168 2.72
109a -4.9571 121a 0.8015 1.53
109a -4.9571 126a 1.0546 1.31
111a -4.9366 119a 0.5428 1.18
111a -4.9366 121a 0.8015 16.81
111a -4.9366 123a 0.8905 15.23
111a -4.9366 125a 0.9853 8.73
111a -4.9366 126a 1.0546 35
111a -4.9366 128a 1.1949 3.75
111a -4.9366 129a 1.3448 1.74

75 singlet∆E (eV): 5.41Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 114a -0.3168 3.7
106a -6.1342 115a 0.1190 9.25
107a -5.9184 115a 0.1190 2.52
107a -5.9184 116a 0.3199 5.48
108a -5.7023 116a 0.3199 5.33
108a -5.7023 117a 0.3922 4.91
108a -5.7023 118a 0.4920 3.58
109a -4.9571 119a 0.5428 1.42
109a -4.9571 123a 0.8905 1.53
109a -4.9571 124a 0.9407 2.5

76 singlet∆E (eV): 5.42Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 113a -0.4212 1.21
101a -6.7231 114a -0.3168 1.02
103a -6.4144 114a -0.3168 24.55
106a -6.1342 115a 0.1190 7.92
106a -6.1342 118a 0.4920 1.29
107a -5.9184 115a 0.1190 1.19
107a -5.9184 116a 0.3199 3.45
108a -5.7023 116a 0.3199 7.61
108a -5.7023 119a 0.5428 1.18
110a -4.9439 122a 0.8402 2.03

77 singlet∆E (eV): 5.43Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 114a -0.3168 36.84
106a -6.1342 115a 0.1190 5.75
106a -6.1342 118a 0.4920 1.04
107a -5.9184 115a 0.1190 2.78
107a -5.9184 118a 0.4920 1.23
108a -5.7023 116a 0.3199 7.8
108a -5.7023 117a 0.3922 1.59
109a -4.9571 119a 0.5428 1.54
109a -4.9571 124a 0.9407 2.17
109a -4.9571 125a 0.9853 8.35

78 singlet∆E (eV): 5.44Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 114a -0.3168 2.46
103a -6.4144 114a -0.3168 6.48
105a -6.2089 115a 0.1190 3.68
105a -6.2089 117a 0.3922 1.06
106a -6.1342 115a 0.1190 7.77
107a -5.9184 116a 0.3199 9.24
109a -4.9571 119a 0.5428 1.84
109a -4.9571 123a 0.8905 1.25
109a -4.9571 124a 0.9407 3.7
109a -4.9571 125a 0.9853 16.38

79 singlet∆E (eV): 5.46Osc. strength : 6.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 114a -0.3168 1.24
111a -4.9366 121a 0.8015 3.94
111a -4.9366 123a 0.8905 4.6
111a -4.9366 124a 0.9407 38.68
111a -4.9366 125a 0.9853 14.7
111a -4.9366 127a 1.1143 28.12

80 singlet∆E (eV): 5.46Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -6.2089 115a 0.1190 15.06
105a -6.2089 116a 0.3199 1.45
105a -6.2089 117a 0.3922 3.08
105a -6.2089 119a 0.5428 1.92
106a -6.1342 115a 0.1190 1
107a -5.9184 116a 0.3199 5.92
108a -5.7023 117a 0.3922 11.45
108a -5.7023 118a 0.4920 8.2
108a -5.7023 120a 0.6514 1.15
109a -4.9571 125a 0.9853 4.23

81 singlet∆E (eV): 5.47Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 113a -0.4212 4.05
102a -6.5121 113a -0.4212 3.2
102a -6.5121 119a 0.5428 2.13
102a -6.5121 123a 0.8905 1.03
103a -6.4144 113a -0.4212 5.23
103a -6.4144 114a -0.3168 9.86
103a -6.4144 116a 0.3199 1.83
103a -6.4144 118a 0.4920 1.41
103a -6.4144 119a 0.5428 10
103a -6.4144 120a 0.6514 2.71

82 singlet∆E (eV): 5.47Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 114a -0.3168 3.15
103a -6.4144 113a -0.4212 1.46
103a -6.4144 119a 0.5428 2.03
105a -6.2089 116a 0.3199 1.02
105a -6.2089 119a 0.5428 2.71
106a -6.1342 115a 0.1190 1.56
108a -5.7023 116a 0.3199 1.94
108a -5.7023 117a 0.3922 1.03
109a -4.9571 123a 0.8905 1.37
109a -4.9571 128a 1.1949 4.98

83 singlet∆E (eV): 5.49Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 113a -0.4212 3.04
102a -6.5121 113a -0.4212 1.11
102a -6.5121 114a -0.3168 6.92
105a -6.2089 115a 0.1190 1.07
107a -5.9184 119a 0.5428 1.02
109a -4.9571 121a 0.8015 1.98
109a -4.9571 122a 0.8402 9.44
109a -4.9571 123a 0.8905 5.3
109a -4.9571 126a 1.0546 21.68
109a -4.9571 128a 1.1949 9.65

84 singlet∆E (eV): 5.50Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 113a -0.4212 4.29
101a -6.7231 114a -0.3168 1.83
102a -6.5121 113a -0.4212 1.24
102a -6.5121 114a -0.3168 47.95
103a -6.4144 113a -0.4212 1.12
106a -6.1342 115a 0.1190 1.19
109a -4.9571 122a 0.8402 2.51
109a -4.9571 123a 0.8905 2.88
109a -4.9571 126a 1.0546 3.15
109a -4.9571 128a 1.1949 4.36

85 singlet∆E (eV): 5.52Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 114a -0.3168 1.99
105a -6.2089 115a 0.1190 1.43
107a -5.9184 115a 0.1190 1.32
108a -5.7023 116a 0.3199 2.12
108a -5.7023 119a 0.5428 2.67
109a -4.9571 130a 1.3983 1.7
110a -4.9439 124a 0.9407 1.28
110a -4.9439 125a 0.9853 3.55
110a -4.9439 127a 1.1143 1.26
110a -4.9439 128a 1.1949 4.58

86 singlet∆E (eV): 5.53Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 113a -0.4212 9.95
101a -6.7231 114a -0.3168 1.97
102a -6.5121 114a -0.3168 7.61
103a -6.4144 115a 0.1190 1.07
104a -6.3811 114a -0.3168 1.16
105a -6.2089 115a 0.1190 1.56
106a -6.1342 115a 0.1190 4.15
107a -5.9184 116a 0.3199 5.9
107a -5.9184 117a 0.3922 3.15
107a -5.9184 118a 0.4920 8.09

87 singlet∆E (eV): 5.54Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 1.06
101a -6.7231 113a -0.4212 65.08
102a -6.5121 113a -0.4212 1.49
102a -6.5121 114a -0.3168 8.69
103a -6.4144 113a -0.4212 1.89
103a -6.4144 119a 0.5428 1.49
104a -6.3811 113a -0.4212 1.12
108a -5.7023 117a 0.3922 2.24

88 singlet∆E (eV): 5.55Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 114a -0.3168 6.97
102a -6.5121 113a -0.4212 1.32
103a -6.4144 119a 0.5428 1.38
104a -6.3811 114a -0.3168 1.32
104a -6.3811 116a 0.3199 1.22
105a -6.2089 115a 0.1190 2.25
106a -6.1342 115a 0.1190 2.48
107a -5.9184 115a 0.1190 2.49
107a -5.9184 116a 0.3199 5.81
107a -5.9184 117a 0.3922 1.6

89 singlet∆E (eV): 5.56Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 113a -0.4212 1.59
101a -6.7231 113a -0.4212 1.07
101a -6.7231 114a -0.3168 5.15
102a -6.5121 113a -0.4212 1.22
102a -6.5121 114a -0.3168 1.09
104a -6.3811 114a -0.3168 1.23
111a -4.9366 118a 0.4920 1.31
111a -4.9366 122a 0.8402 3.87
111a -4.9366 125a 0.9853 11.74
111a -4.9366 127a 1.1143 1.45

90 singlet∆E (eV): 5.57Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 114a -0.3168 1.64
106a -6.1342 115a 0.1190 1.53
108a -5.7023 117a 0.3922 2.43
108a -5.7023 118a 0.4920 1.34
108a -5.7023 119a 0.5428 2.42
109a -4.9571 124a 0.9407 6.62
109a -4.9571 126a 1.0546 11.72
109a -4.9571 127a 1.1143 34.58
109a -4.9571 128a 1.1949 1.21
109a -4.9571 129a 1.3448 4.26

91 singlet∆E (eV): 5.58Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 113a -0.4212 5.07
101a -6.7231 114a -0.3168 18.66
102a -6.5121 113a -0.4212 3.55
102a -6.5121 114a -0.3168 3.42
103a -6.4144 114a -0.3168 1.22
104a -6.3811 114a -0.3168 1.52
104a -6.3811 118a 0.4920 1.23
104a -6.3811 119a 0.5428 1.16
104a -6.3811 120a 0.6514 1.32
104a -6.3811 122a 0.8402 1.02

92 singlet∆E (eV): 5.58Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 114a -0.3168 1.57
102a -6.5121 114a -0.3168 1.59
105a -6.2089 115a 0.1190 5.9
105a -6.2089 117a 0.3922 1.15
106a -6.1342 115a 0.1190 6.64
107a -5.9184 115a 0.1190 1.6
108a -5.7023 115a 0.1190 2.61
108a -5.7023 116a 0.3199 1.38
108a -5.7023 117a 0.3922 23.34
108a -5.7023 118a 0.4920 8.49

93 singlet∆E (eV): 5.60Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 113a -0.4212 1.35
105a -6.2089 115a 0.1190 19.28
105a -6.2089 117a 0.3922 3.94
106a -6.1342 115a 0.1190 2.09
107a -5.9184 115a 0.1190 1.31
107a -5.9184 116a 0.3199 3.56
107a -5.9184 121a 0.8015 1.09
108a -5.7023 116a 0.3199 1.15
108a -5.7023 117a 0.3922 6.67
108a -5.7023 118a 0.4920 15.71

94 singlet∆E (eV): 5.61Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 3
99a -7.1935 114a -0.3168 3.97
100a -6.8949 113a -0.4212 33.64
100a -6.8949 114a -0.3168 3.41
102a -6.5121 113a -0.4212 13.88
103a -6.4144 113a -0.4212 3.23
104a -6.3811 114a -0.3168 3.83
104a -6.3811 116a 0.3199 1.31
104a -6.3811 117a 0.3922 1.05
104a -6.3811 120a 0.6514 1.03

95 singlet∆E (eV): 5.62Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -6.2089 115a 0.1190 2.37
106a -6.1342 115a 0.1190 4.42
107a -5.9184 116a 0.3199 9.24
107a -5.9184 119a 0.5428 2.4
108a -5.7023 115a 0.1190 1.71
108a -5.7023 117a 0.3922 2.37
108a -5.7023 118a 0.4920 5.11
110a -4.9439 128a 1.1949 1.21
110a -4.9439 129a 1.3448 1.96
111a -4.9366 123a 0.8905 1.64

96 singlet∆E (eV): 5.63Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 113a -0.4212 1.88
101a -6.7231 114a -0.3168 3.96
105a -6.2089 115a 0.1190 2.84
106a -6.1342 115a 0.1190 2.06
107a -5.9184 116a 0.3199 1.86
107a -5.9184 117a 0.3922 1.47
107a -5.9184 119a 0.5428 4.43
108a -5.7023 117a 0.3922 1.62
108a -5.7023 118a 0.4920 5.66
108a -5.7023 119a 0.5428 3.31

97 singlet∆E (eV): 5.64Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 114a -0.3168 1.05
100a -6.8949 113a -0.4212 4.21
101a -6.7231 114a -0.3168 18.34
102a -6.5121 113a -0.4212 1.16
104a -6.3811 114a -0.3168 1.7
104a -6.3811 115a 0.1190 1.68
106a -6.1342 116a 0.3199 4.53
107a -5.9184 119a 0.5428 6.67
107a -5.9184 124a 0.9407 1.1
108a -5.7023 116a 0.3199 1.03

98 singlet∆E (eV): 5.66Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 114a -0.3168 13.44
104a -6.3811 114a -0.3168 2.49
104a -6.3811 115a 0.1190 2.5
104a -6.3811 116a 0.3199 2.52
105a -6.2089 115a 0.1190 1.1
106a -6.1342 116a 0.3199 2.03
107a -5.9184 116a 0.3199 1.82
107a -5.9184 119a 0.5428 3.88
108a -5.7023 117a 0.3922 1.54
108a -5.7023 119a 0.5428 1.13

99 singlet∆E (eV): 5.66Osc. strength : 3.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 114a -0.3168 2.2
103a -6.4144 115a 0.1190 1.5
104a -6.3811 115a 0.1190 1.74
104a -6.3811 116a 0.3199 1.54
106a -6.1342 115a 0.1190 1.58
107a -5.9184 116a 0.3199 3.25
107a -5.9184 117a 0.3922 1.57
107a -5.9184 118a 0.4920 1.15
107a -5.9184 119a 0.5428 1.6
108a -5.7023 119a 0.5428 3.16

100 singlet∆E (eV): 5.67Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 114a -0.3168 1.63
104a -6.3811 115a 0.1190 1.52
104a -6.3811 116a 0.3199 1.22
107a -5.9184 116a 0.3199 1.16
107a -5.9184 117a 0.3922 1.34
109a -4.9571 125a 0.9853 5.11
109a -4.9571 127a 1.1143 1.1
109a -4.9571 128a 1.1949 14.78
109a -4.9571 129a 1.3448 27.11
109a -4.9571 130a 1.3983 4.46

101 singlet∆E (eV): 5.67Osc. strength : 5.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -6.2089 115a 0.1190 1.34
106a -6.1342 115a 0.1190 3.27
106a -6.1342 116a 0.3199 2.02
107a -5.9184 115a 0.1190 1.99
107a -5.9184 116a 0.3199 3.98
107a -5.9184 117a 0.3922 7.26
107a -5.9184 118a 0.4920 1.92
108a -5.7023 118a 0.4920 3.5
108a -5.7023 126a 1.0546 2.02
109a -4.9571 129a 1.3448 4.33

102 singlet∆E (eV): 5.69Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 114a -0.3168 7.63
102a -6.5121 116a 0.3199 1.16
103a -6.4144 115a 0.1190 1.05
104a -6.3811 114a -0.3168 1.52
104a -6.3811 115a 0.1190 1.65
104a -6.3811 116a 0.3199 2.43
104a -6.3811 117a 0.3922 1.14
104a -6.3811 120a 0.6514 1.02
105a -6.2089 115a 0.1190 3.03
105a -6.2089 116a 0.3199 5

103 singlet∆E (eV): 5.70Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3811 115a 0.1190 9.24
104a -6.3811 116a 0.3199 1.16
104a -6.3811 118a 0.4920 2.34
105a -6.2089 116a 0.3199 2.85
106a -6.1342 116a 0.3199 7.47
106a -6.1342 117a 0.3922 1.87
106a -6.1342 118a 0.4920 3.17
107a -5.9184 115a 0.1190 2.08
107a -5.9184 116a 0.3199 1.36
107a -5.9184 117a 0.3922 34.83

104 singlet∆E (eV): 5.72Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 114a -0.3168 1.29
102a -6.5121 116a 0.3199 2.24
104a -6.3811 115a 0.1190 17.61
104a -6.3811 116a 0.3199 1.25
104a -6.3811 118a 0.4920 4.33
105a -6.2089 117a 0.3922 3.27
105a -6.2089 118a 0.4920 2.49
106a -6.1342 115a 0.1190 1.58
106a -6.1342 116a 0.3199 9.12
106a -6.1342 120a 0.6514 1.34

105 singlet∆E (eV): 5.72Osc. strength : 7.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 116a 0.3199 1.35
104a -6.3811 115a 0.1190 1.31
105a -6.2089 116a 0.3199 1.46
106a -6.1342 116a 0.3199 4.24
107a -5.9184 118a 0.4920 2.16
108a -5.7023 120a 0.6514 1.46
109a -4.9571 125a 0.9853 1.53
109a -4.9571 128a 1.1949 3.21
109a -4.9571 129a 1.3448 1.17
109a -4.9571 130a 1.3983 2.91

106 singlet∆E (eV): 5.74Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 115a 0.1190 3.06
105a -6.2089 116a 0.3199 1.56
109a -4.9571 122a 0.8402 1.5
109a -4.9571 125a 0.9853 5.62
109a -4.9571 127a 1.1143 2.93
109a -4.9571 128a 1.1949 4.58
109a -4.9571 130a 1.3983 30.48
109a -4.9571 131a 1.5265 2.39
109a -4.9571 132a 1.6162 3.45
109a -4.9571 134a 1.8030 1.05

107 singlet∆E (eV): 5.75Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 115a 0.1190 9.68
103a -6.4144 117a 0.3922 1.78
104a -6.3811 115a 0.1190 9.96
104a -6.3811 118a 0.4920 3.71
105a -6.2089 116a 0.3199 1.16
107a -5.9184 115a 0.1190 1.37
107a -5.9184 117a 0.3922 2.98
107a -5.9184 118a 0.4920 10.78
107a -5.9184 119a 0.5428 3.47
107a -5.9184 120a 0.6514 1.36

108 singlet∆E (eV): 5.77Osc. strength : 4.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 115a 0.1190 9.55
102a -6.5121 117a 0.3922 1.69
103a -6.4144 115a 0.1190 10.91
103a -6.4144 116a 0.3199 3.2
103a -6.4144 117a 0.3922 4.65
105a -6.2089 116a 0.3199 5.51
105a -6.2089 119a 0.5428 2.63
106a -6.1342 116a 0.3199 5.87
107a -5.9184 116a 0.3199 1.53
107a -5.9184 117a 0.3922 1.3

109 singlet∆E (eV): 5.78Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 115a 0.1190 1.33
102a -6.5121 116a 0.3199 1.5
103a -6.4144 115a 0.1190 9.31
103a -6.4144 117a 0.3922 1.13
107a -5.9184 118a 0.4920 1.03
107a -5.9184 119a 0.5428 1.03
108a -5.7023 120a 0.6514 1.45
109a -4.9571 129a 1.3448 1.02
110a -4.9439 129a 1.3448 2.66
110a -4.9439 130a 1.3983 3.69

110 singlet∆E (eV): 5.78Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 115a 0.1190 6.75
102a -6.5121 116a 0.3199 6.82
103a -6.4144 115a 0.1190 12.27
103a -6.4144 117a 0.3922 1.34
103a -6.4144 124a 0.9407 1.35
104a -6.3811 115a 0.1190 1.53
105a -6.2089 115a 0.1190 1.32
105a -6.2089 116a 0.3199 11.81
106a -6.1342 116a 0.3199 1.58
108a -5.7023 118a 0.4920 1.43

111 singlet∆E (eV): 5.79Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 115a 0.1190 6.36
103a -6.4144 116a 0.3199 1.09
103a -6.4144 117a 0.3922 2.04
107a -5.9184 115a 0.1190 1.21
107a -5.9184 118a 0.4920 2.57
107a -5.9184 119a 0.5428 1.77
108a -5.7023 118a 0.4920 1.94
108a -5.7023 119a 0.5428 3.53
108a -5.7023 120a 0.6514 46.38
108a -5.7023 122a 0.8402 1.73

112 singlet∆E (eV): 5.81Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 115a 0.1190 1.17
106a -6.1342 118a 0.4920 1.08
108a -5.7023 122a 0.8402 1.63
108a -5.7023 123a 0.8905 1.54
110a -4.9439 130a 1.3983 4.75
110a -4.9439 134a 1.8030 1.51
111a -4.9366 125a 0.9853 1.24
111a -4.9366 128a 1.1949 2.62
111a -4.9366 129a 1.3448 15.66
111a -4.9366 130a 1.3983 3.73

113 singlet∆E (eV): 5.82Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 114a -0.3168 1.38
102a -6.5121 115a 0.1190 6.81
102a -6.5121 116a 0.3199 1.46
103a -6.4144 115a 0.1190 2.8
103a -6.4144 116a 0.3199 1.08
103a -6.4144 124a 0.9407 2.01
104a -6.3811 115a 0.1190 4.26
105a -6.2089 117a 0.3922 1.88
105a -6.2089 119a 0.5428 2.42
105a -6.2089 124a 0.9407 2.51

114 singlet∆E (eV): 5.84Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 1.2
100a -6.8949 114a -0.3168 7.55
103a -6.4144 116a 0.3199 2.34
103a -6.4144 119a 0.5428 1.84
104a -6.3811 127a 1.1143 1.96
105a -6.2089 116a 0.3199 1.22
105a -6.2089 119a 0.5428 1.22
105a -6.2089 120a 0.6514 1.66
105a -6.2089 124a 0.9407 2.22
105a -6.2089 125a 0.9853 1.06

115 singlet∆E (eV): 5.85Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 113a -0.4212 2.2
100a -6.8949 114a -0.3168 5.69
100a -6.8949 116a 0.3199 2.26
102a -6.5121 115a 0.1190 8.2
102a -6.5121 120a 0.6514 1.36
102a -6.5121 127a 1.1143 1.02
103a -6.4144 117a 0.3922 1.39
103a -6.4144 124a 0.9407 3.59
103a -6.4144 125a 0.9853 1.76
103a -6.4144 127a 1.1143 2.12

116 singlet∆E (eV): 5.86Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 114a -0.3168 1.14
103a -6.4144 115a 0.1190 2.55
103a -6.4144 124a 0.9407 3.05
104a -6.3811 127a 1.1143 1.05
105a -6.2089 124a 0.9407 1.32
105a -6.2089 125a 0.9853 1.11
106a -6.1342 117a 0.3922 3.93
107a -5.9184 118a 0.4920 2.08
107a -5.9184 119a 0.5428 1.02
108a -5.7023 121a 0.8015 4.46

117 singlet∆E (eV): 5.86Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 114a -0.3168 1.23
101a -6.7231 116a 0.3199 1.01
101a -6.7231 124a 0.9407 1.01
102a -6.5121 124a 0.9407 1.45
103a -6.4144 124a 0.9407 3.63
103a -6.4144 125a 0.9853 1.85
103a -6.4144 127a 1.1143 1.5
105a -6.2089 124a 0.9407 2.4
105a -6.2089 125a 0.9853 1.39
105a -6.2089 127a 1.1143 1.19

118 singlet∆E (eV): 5.87Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 117a 0.3922 1.54
106a -6.1342 119a 0.5428 1.07
109a -4.9571 123a 0.8905 2.52
109a -4.9571 124a 0.9407 1.12
109a -4.9571 126a 1.0546 5.65
109a -4.9571 130a 1.3983 1.86
109a -4.9571 131a 1.5265 39.07
109a -4.9571 133a 1.7460 2.07
109a -4.9571 135a 1.9082 3.33
109a -4.9571 136a 2.0437 1.39

119 singlet∆E (eV): 5.87Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 114a -0.3168 2.22
104a -6.3811 127a 1.1143 1.75
105a -6.2089 119a 0.5428 1.55
105a -6.2089 127a 1.1143 1.45
106a -6.1342 117a 0.3922 3.12
106a -6.1342 119a 0.5428 2.56
107a -5.9184 118a 0.4920 1.04
107a -5.9184 119a 0.5428 1.01
107a -5.9184 120a 0.6514 1.8
108a -5.7023 121a 0.8015 5.15

120 singlet∆E (eV): 5.88Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 115a 0.1190 2.76
102a -6.5121 116a 0.3199 1.84
103a -6.4144 117a 0.3922 1.06
105a -6.2089 117a 0.3922 2.09
106a -6.1342 116a 0.3199 6.44
106a -6.1342 117a 0.3922 4.19
106a -6.1342 119a 0.5428 1.28
107a -5.9184 122a 0.8402 2.06
108a -5.7023 126a 1.0546 1.08
109a -4.9571 130a 1.3983 1.68

121 singlet∆E (eV): 5.89Osc. strength : 6.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 114a -0.3168 3.32
100a -6.8949 116a 0.3199 1.59
102a -6.5121 115a 0.1190 6.77
102a -6.5121 116a 0.3199 3.78
104a -6.3811 124a 0.9407 3.2
104a -6.3811 126a 1.0546 1.54
104a -6.3811 127a 1.1143 3.93
105a -6.2089 115a 0.1190 1.18
105a -6.2089 117a 0.3922 4.28
106a -6.1342 115a 0.1190 1.43

122 singlet∆E (eV): 5.91Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 4.29
100a -6.8949 113a -0.4212 5.21
100a -6.8949 114a -0.3168 8.58
102a -6.5121 116a 0.3199 1.56
104a -6.3811 124a 0.9407 1.55
105a -6.2089 116a 0.3199 2.33
106a -6.1342 117a 0.3922 19.59
106a -6.1342 118a 0.4920 4.63
106a -6.1342 119a 0.5428 3.36
106a -6.1342 123a 0.8905 1.13

123 singlet∆E (eV): 5.91Osc. strength : 9.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.2
100a -6.8949 116a 0.3199 1.03
101a -6.7231 124a 0.9407 1.84
103a -6.4144 116a 0.3199 2.3
104a -6.3811 124a 0.9407 1.61
105a -6.2089 116a 0.3199 3.49
105a -6.2089 117a 0.3922 5.33
106a -6.1342 117a 0.3922 8.42
106a -6.1342 118a 0.4920 3.86
106a -6.1342 119a 0.5428 2.05

124 singlet∆E (eV): 5.92Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 3.15
100a -6.8949 113a -0.4212 2.59
100a -6.8949 114a -0.3168 6.03
102a -6.5121 116a 0.3199 1.4
102a -6.5121 124a 0.9407 1.39
103a -6.4144 116a 0.3199 1.83
104a -6.3811 115a 0.1190 1.35
104a -6.3811 124a 0.9407 2.41
104a -6.3811 127a 1.1143 1.03
105a -6.2089 116a 0.3199 6.34

125 singlet∆E (eV): 5.93Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 115a 0.1190 1.65
104a -6.3811 116a 0.3199 1.23
104a -6.3811 122a 0.8402 1.54
104a -6.3811 124a 0.9407 7.33
104a -6.3811 126a 1.0546 2.82
104a -6.3811 127a 1.1143 9.76
105a -6.2089 116a 0.3199 4.07
105a -6.2089 119a 0.5428 1.08
105a -6.2089 127a 1.1143 1.16
106a -6.1342 116a 0.3199 1.18

126 singlet∆E (eV): 5.94Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 2.2
100a -6.8949 113a -0.4212 1.59
100a -6.8949 114a -0.3168 2.98
101a -6.7231 124a 0.9407 2.46
102a -6.5121 115a 0.1190 3.14
103a -6.4144 117a 0.3922 1.2
104a -6.3811 127a 1.1143 2.02
105a -6.2089 119a 0.5428 1.34
106a -6.1342 117a 0.3922 6.33
106a -6.1342 119a 0.5428 7.11

127 singlet∆E (eV): 5.95Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 117a 0.3922 1.87
106a -6.1342 118a 0.4920 1.59
108a -5.7023 122a 0.8402 1.39
108a -5.7023 123a 0.8905 2.57
108a -5.7023 125a 0.9853 1.42
108a -5.7023 127a 1.1143 1.16
109a -4.9571 131a 1.5265 1.34
110a -4.9439 129a 1.3448 4.91
110a -4.9439 131a 1.5265 19.58
110a -4.9439 132a 1.6162 9.32

128 singlet∆E (eV): 5.97Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -6.1342 117a 0.3922 1.91
108a -5.7023 121a 0.8015 1.17
109a -4.9571 131a 1.5265 2.13
109a -4.9571 132a 1.6162 1.1
110a -4.9439 131a 1.5265 2.12
110a -4.9439 133a 1.7460 1
111a -4.9366 126a 1.0546 1.34
111a -4.9366 128a 1.1949 4.69
111a -4.9366 130a 1.3983 10.78
111a -4.9366 131a 1.5265 26.17

129 singlet∆E (eV): 5.97Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 114a -0.3168 1.8
100a -6.8949 116a 0.3199 1.46
101a -6.7231 116a 0.3199 1.7
101a -6.7231 119a 0.5428 1.59
101a -6.7231 124a 0.9407 2.22
102a -6.5121 115a 0.1190 6.53
102a -6.5121 117a 0.3922 1.46
102a -6.5121 120a 0.6514 1.2
104a -6.3811 127a 1.1143 1.79
106a -6.1342 115a 0.1190 1.94

130 singlet∆E (eV): 5.98Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 114a -0.3168 1.24
100a -6.8949 116a 0.3199 1.01
101a -6.7231 115a 0.1190 1.31
101a -6.7231 119a 0.5428 3.54
101a -6.7231 124a 0.9407 1.82
103a -6.4144 116a 0.3199 2.08
104a -6.3811 124a 0.9407 1.45
105a -6.2089 115a 0.1190 2.7
105a -6.2089 117a 0.3922 7.7
106a -6.1342 117a 0.3922 5.55

131 singlet∆E (eV): 5.99Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 114a -0.3168 1.81
101a -6.7231 124a 0.9407 1.2
102a -6.5121 115a 0.1190 8.72
102a -6.5121 116a 0.3199 5.17
103a -6.4144 116a 0.3199 5.81
104a -6.3811 115a 0.1190 2.29
105a -6.2089 115a 0.1190 3.25
105a -6.2089 116a 0.3199 21.21
105a -6.2089 117a 0.3922 4.48
105a -6.2089 119a 0.5428 1.34

132 singlet∆E (eV): 5.99Osc. strength : 4.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 1.96
100a -6.8949 114a -0.3168 3.06
102a -6.5121 116a 0.3199 2.43
102a -6.5121 119a 0.5428 1.01
103a -6.4144 116a 0.3199 1.97
103a -6.4144 119a 0.5428 1.7
105a -6.2089 117a 0.3922 5.21
105a -6.2089 119a 0.5428 5.79
106a -6.1342 118a 0.4920 9.21
106a -6.1342 119a 0.5428 3.93

133 singlet∆E (eV): 6.00Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 114a -0.3168 1.07
101a -6.7231 115a 0.1190 2.03
104a -6.3811 116a 0.3199 2
106a -6.1342 119a 0.5428 4.4
107a -5.9184 122a 0.8402 1.09
108a -5.7023 122a 0.8402 1.6
108a -5.7023 123a 0.8905 3.02
108a -5.7023 127a 1.1143 1.3
109a -4.9571 129a 1.3448 1.16
109a -4.9571 133a 1.7460 2.79

134 singlet∆E (eV): 6.00Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 124a 0.9407 2.09
101a -6.7231 125a 0.9853 1.97
101a -6.7231 127a 1.1143 1.26
105a -6.2089 117a 0.3922 1.47
106a -6.1342 119a 0.5428 11.26
106a -6.1342 124a 0.9407 4.39
107a -5.9184 118a 0.4920 1.78
107a -5.9184 120a 0.6514 8.61
107a -5.9184 122a 0.8402 7.93
107a -5.9184 123a 0.8905 2.71

135 singlet∆E (eV): 6.01Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 115a 0.1190 1.24
102a -6.5121 115a 0.1190 1.43
105a -6.2089 117a 0.3922 1.29
107a -5.9184 118a 0.4920 1.21
107a -5.9184 120a 0.6514 5.09
107a -5.9184 121a 0.8015 2.1
107a -5.9184 122a 0.8402 1.57
108a -5.7023 121a 0.8015 1.61
108a -5.7023 122a 0.8402 1.31
108a -5.7023 123a 0.8905 8.52

136 singlet∆E (eV): 6.02Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 115a 0.1190 2.68
102a -6.5121 119a 0.5428 1.14
103a -6.4144 115a 0.1190 2.19
105a -6.2089 115a 0.1190 4.02
105a -6.2089 117a 0.3922 8.26
105a -6.2089 119a 0.5428 8.46
107a -5.9184 120a 0.6514 2.45
107a -5.9184 122a 0.8402 4.9
107a -5.9184 123a 0.8905 1.33
108a -5.7023 122a 0.8402 2.6

137 singlet∆E (eV): 6.03Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 115a 0.1190 6.81
101a -6.7231 119a 0.5428 1.28
101a -6.7231 124a 0.9407 1.06
102a -6.5121 115a 0.1190 2.16
102a -6.5121 116a 0.3199 2.29
103a -6.4144 117a 0.3922 1.25
103a -6.4144 119a 0.5428 1.7
104a -6.3811 115a 0.1190 2.38
104a -6.3811 116a 0.3199 1.9
105a -6.2089 115a 0.1190 1.66

138 singlet∆E (eV): 6.04Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 127a 1.1143 1.01
101a -6.7231 115a 0.1190 11.56
102a -6.5121 117a 0.3922 1.68
102a -6.5121 120a 0.6514 1.14
102a -6.5121 122a 0.8402 1.47
102a -6.5121 124a 0.9407 1.24
102a -6.5121 126a 1.0546 1.6
102a -6.5121 127a 1.1143 3.11
104a -6.3811 115a 0.1190 3.78
104a -6.3811 116a 0.3199 13.74

139 singlet∆E (eV): 6.04Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 115a 0.1190 1.42
102a -6.5121 118a 0.4920 1.19
104a -6.3811 116a 0.3199 1.06
105a -6.2089 117a 0.3922 8.59
105a -6.2089 118a 0.4920 1.07
106a -6.1342 119a 0.5428 2.12
107a -5.9184 123a 0.8905 1.09
107a -5.9184 125a 0.9853 3.03
108a -5.7023 121a 0.8015 1.27
108a -5.7023 123a 0.8905 5.65

140 singlet∆E (eV): 6.05Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 127a 1.1143 1.28
102a -6.5121 124a 0.9407 2.01
102a -6.5121 127a 1.1143 3.39
103a -6.4144 119a 0.5428 1.15
105a -6.2089 118a 0.4920 2.66
105a -6.2089 119a 0.5428 8.27
105a -6.2089 126a 1.0546 1.55
106a -6.1342 117a 0.3922 1.57
106a -6.1342 119a 0.5428 1.2
107a -5.9184 121a 0.8015 1.99

141 singlet∆E (eV): 6.07Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 4.91
101a -6.7231 124a 0.9407 1.5
102a -6.5121 117a 0.3922 2.15
102a -6.5121 118a 0.4920 1.05
103a -6.4144 115a 0.1190 1.63
103a -6.4144 117a 0.3922 4.17
104a -6.3811 115a 0.1190 1.01
104a -6.3811 116a 0.3199 4.52
104a -6.3811 119a 0.5428 1.52
105a -6.2089 118a 0.4920 2.32

142 singlet∆E (eV): 6.07Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 116a 0.3199 1.25
101a -6.7231 115a 0.1190 2.68
101a -6.7231 118a 0.4920 1.36
101a -6.7231 122a 0.8402 1.51
101a -6.7231 124a 0.9407 3.64
101a -6.7231 125a 0.9853 1.13
101a -6.7231 127a 1.1143 1.52
102a -6.5121 117a 0.3922 1.24
102a -6.5121 120a 0.6514 2.13
103a -6.4144 116a 0.3199 1.74

143 singlet∆E (eV): 6.08Osc. strength : 2.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 119a 0.5428 2.02
102a -6.5121 124a 0.9407 1.99
102a -6.5121 127a 1.1143 1.94
104a -6.3811 119a 0.5428 2.65
105a -6.2089 117a 0.3922 1.36
105a -6.2089 127a 1.1143 1.54
106a -6.1342 122a 0.8402 3.02
106a -6.1342 123a 0.8905 1.17
108a -5.7023 123a 0.8905 1.53
108a -5.7023 125a 0.9853 7.94

144 singlet∆E (eV): 6.08Osc. strength : 5.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.24
102a -6.5121 124a 0.9407 1.94
102a -6.5121 127a 1.1143 2.41
103a -6.4144 116a 0.3199 2.09
105a -6.2089 118a 0.4920 1.65
106a -6.1342 119a 0.5428 2.28
106a -6.1342 127a 1.1143 1.02
107a -5.9184 123a 0.8905 4.78
107a -5.9184 124a 0.9407 1.94
107a -5.9184 127a 1.1143 2.33

145 singlet∆E (eV): 6.09Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.47
101a -6.7231 119a 0.5428 1.43
103a -6.4144 117a 0.3922 2.72
104a -6.3811 116a 0.3199 1.77
104a -6.3811 119a 0.5428 1.65
106a -6.1342 120a 0.6514 2.48
107a -5.9184 120a 0.6514 1.18
107a -5.9184 121a 0.8015 2.08
107a -5.9184 124a 0.9407 1.02
108a -5.7023 121a 0.8015 1.16

146 singlet∆E (eV): 6.10Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.53
102a -6.5121 118a 0.4920 1.39
104a -6.3811 119a 0.5428 1
105a -6.2089 118a 0.4920 11.61
105a -6.2089 119a 0.5428 2.54
105a -6.2089 120a 0.6514 3.26
106a -6.1342 124a 0.9407 1.87
107a -5.9184 121a 0.8015 13.08
107a -5.9184 124a 0.9407 2.93
107a -5.9184 125a 0.9853 1.84

147 singlet∆E (eV): 6.11Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 3.72
102a -6.5121 119a 0.5428 1.16
102a -6.5121 122a 0.8402 1.03
102a -6.5121 127a 1.1143 1.47
103a -6.4144 115a 0.1190 1.47
103a -6.4144 116a 0.3199 2.99
103a -6.4144 117a 0.3922 2.23
105a -6.2089 116a 0.3199 2.24
105a -6.2089 118a 0.4920 1.53
105a -6.2089 122a 0.8402 1.28

148 singlet∆E (eV): 6.12Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -6.2089 118a 0.4920 1.12
107a -5.9184 121a 0.8015 1.17
109a -4.9571 129a 1.3448 1.74
109a -4.9571 130a 1.3983 8.44
109a -4.9571 131a 1.5265 3.55
109a -4.9571 132a 1.6162 46.78
109a -4.9571 133a 1.7460 3.54
109a -4.9571 134a 1.8030 2.63
109a -4.9571 136a 2.0437 4.76
110a -4.9439 130a 1.3983 1.25

149 singlet∆E (eV): 6.12Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 115a 0.1190 4.75
101a -6.7231 119a 0.5428 6.5
103a -6.4144 115a 0.1190 1.13
103a -6.4144 116a 0.3199 5.78
103a -6.4144 119a 0.5428 1.37
104a -6.3811 116a 0.3199 1.05
105a -6.2089 116a 0.3199 2.11
105a -6.2089 118a 0.4920 4.17
105a -6.2089 119a 0.5428 1.37
105a -6.2089 120a 0.6514 1.33

150 singlet∆E (eV): 6.13Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.65
101a -6.7231 119a 0.5428 1.08
102a -6.5121 116a 0.3199 1.56
102a -6.5121 118a 0.4920 1.06
105a -6.2089 118a 0.4920 1.91
106a -6.1342 118a 0.4920 1.63
106a -6.1342 119a 0.5428 1.09
106a -6.1342 120a 0.6514 1.03
107a -5.9184 123a 0.8905 2.3
107a -5.9184 125a 0.9853 1.05

151 singlet∆E (eV): 6.15Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.52
101a -6.7231 115a 0.1190 1.06
102a -6.5121 116a 0.3199 2.21
102a -6.5121 119a 0.5428 2.29
103a -6.4144 115a 0.1190 1.59
103a -6.4144 116a 0.3199 2.54
104a -6.3811 117a 0.3922 1.15
105a -6.2089 118a 0.4920 4.64
105a -6.2089 124a 0.9407 1
106a -6.1342 120a 0.6514 6.45

152 singlet∆E (eV): 6.15Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.07
101a -6.7231 115a 0.1190 2.2
102a -6.5121 116a 0.3199 1.37
102a -6.5121 117a 0.3922 1.12
103a -6.4144 117a 0.3922 1.55
104a -6.3811 116a 0.3199 2.05
104a -6.3811 117a 0.3922 2.72
104a -6.3811 119a 0.5428 1.1
105a -6.2089 117a 0.3922 1.99
106a -6.1342 117a 0.3922 2.23

153 singlet∆E (eV): 6.16Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 115a 0.1190 1.7
101a -6.7231 116a 0.3199 1.98
101a -6.7231 118a 0.4920 1.4
101a -6.7231 119a 0.5428 5.16
101a -6.7231 120a 0.6514 1.15
102a -6.5121 119a 0.5428 1.82
103a -6.4144 115a 0.1190 2.07
103a -6.4144 116a 0.3199 2.88
104a -6.3811 115a 0.1190 2.8
104a -6.3811 116a 0.3199 2.42

154 singlet∆E (eV): 6.16Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 115a 0.1190 1.93
103a -6.4144 116a 0.3199 9.28
105a -6.2089 117a 0.3922 1.2
105a -6.2089 124a 0.9407 1.36
106a -6.1342 118a 0.4920 2.29
106a -6.1342 120a 0.6514 14.31
106a -6.1342 124a 0.9407 1.54
107a -5.9184 121a 0.8015 12.59
107a -5.9184 122a 0.8402 1.43
107a -5.9184 123a 0.8905 3.01

155 singlet∆E (eV): 6.17Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 2.46
101a -6.7231 115a 0.1190 3.1
102a -6.5121 116a 0.3199 4.96
102a -6.5121 117a 0.3922 1.22
102a -6.5121 118a 0.4920 1.59
103a -6.4144 116a 0.3199 9.23
103a -6.4144 117a 0.3922 11.53
103a -6.4144 119a 0.5428 5.48
103a -6.4144 125a 0.9853 1.08
104a -6.3811 118a 0.4920 1.15

156 singlet∆E (eV): 6.18Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.46
101a -6.7231 115a 0.1190 17.55
101a -6.7231 119a 0.5428 1.2
102a -6.5121 117a 0.3922 1.12
104a -6.3811 115a 0.1190 3.29
104a -6.3811 116a 0.3199 16.58
104a -6.3811 117a 0.3922 1.42
104a -6.3811 119a 0.5428 2.45
107a -5.9184 124a 0.9407 4.3
108a -5.7023 125a 0.9853 3.31

157 singlet∆E (eV): 6.19Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.78
102a -6.5121 117a 0.3922 3.14
102a -6.5121 119a 0.5428 1.04
103a -6.4144 115a 0.1190 3.22
103a -6.4144 116a 0.3199 4.11
103a -6.4144 118a 0.4920 1.66
103a -6.4144 119a 0.5428 2.14
105a -6.2089 118a 0.4920 2.83
105a -6.2089 120a 0.6514 5.65
105a -6.2089 124a 0.9407 1.48

158 singlet∆E (eV): 6.21Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 116a 0.3199 3.07
101a -6.7231 116a 0.3199 3.15
101a -6.7231 119a 0.5428 2.74
102a -6.5121 120a 0.6514 1.14
104a -6.3811 115a 0.1190 1.32
104a -6.3811 118a 0.4920 4.91
104a -6.3811 119a 0.5428 1.4
105a -6.2089 118a 0.4920 1.04
106a -6.1342 119a 0.5428 2.49
106a -6.1342 120a 0.6514 9.65

159 singlet∆E (eV): 6.21Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 115a 0.1190 3.17
102a -6.5121 116a 0.3199 1.07
103a -6.4144 117a 0.3922 2.92
104a -6.3811 116a 0.3199 1.49
104a -6.3811 118a 0.4920 1.46
104a -6.3811 119a 0.5428 1.33
105a -6.2089 120a 0.6514 2.15
107a -5.9184 121a 0.8015 3.18
107a -5.9184 122a 0.8402 1.63
107a -5.9184 123a 0.8905 1.04

160 singlet∆E (eV): 6.22Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8949 115a 0.1190 1.98
101a -6.7231 115a 0.1190 1.69
103a -6.4144 118a 0.4920 1.57
104a -6.3811 115a 0.1190 1.3
104a -6.3811 116a 0.3199 2.06
104a -6.3811 117a 0.3922 20.74
104a -6.3811 118a 0.4920 7.69
104a -6.3811 119a 0.5428 3.22
104a -6.3811 122a 0.8402 1.53
104a -6.3811 126a 1.0546 2.38

161 singlet∆E (eV): 6.22Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 1.15
100a -6.8949 115a 0.1190 1.48
101a -6.7231 115a 0.1190 1.21
102a -6.5121 115a 0.1190 2.98
102a -6.5121 116a 0.3199 1.23
102a -6.5121 117a 0.3922 1.93
103a -6.4144 115a 0.1190 3.76
103a -6.4144 117a 0.3922 14.07
103a -6.4144 118a 0.4920 1.3
104a -6.3811 117a 0.3922 4.73

162 singlet∆E (eV): 6.23Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.3811 117a 0.3922 2.32
104a -6.3811 118a 0.4920 4.22
104a -6.3811 119a 0.5428 2.66
109a -4.9571 129a 1.3448 5.22
109a -4.9571 130a 1.3983 2.47
109a -4.9571 131a 1.5265 1.08
109a -4.9571 133a 1.7460 5.87
109a -4.9571 134a 1.8030 14.59
109a -4.9571 135a 1.9082 28.17
109a -4.9571 137a 2.1466 1.73

163 singlet∆E (eV): 6.24Osc. strength : 5.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 116a 0.3199 1.23
102a -6.5121 117a 0.3922 1.54
103a -6.4144 117a 0.3922 1.24
104a -6.3811 117a 0.3922 2.92
104a -6.3811 118a 0.4920 9.05
104a -6.3811 119a 0.5428 9.01
105a -6.2089 118a 0.4920 1.81
105a -6.2089 120a 0.6514 1.41
105a -6.2089 121a 0.8015 1.17
105a -6.2089 123a 0.8905 1.09

164 singlet∆E (eV): 6.24Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 115a 0.1190 1.05
102a -6.5121 116a 0.3199 6.58
103a -6.4144 117a 0.3922 8.91
103a -6.4144 119a 0.5428 1.69
104a -6.3811 117a 0.3922 2.64
104a -6.3811 118a 0.4920 1.18
104a -6.3811 119a 0.5428 2.63
105a -6.2089 118a 0.4920 3.12
105a -6.2089 121a 0.8015 1.24
106a -6.1342 122a 0.8402 1.14

165 singlet∆E (eV): 6.26Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 116a 0.3199 6.32
102a -6.5121 117a 0.3922 3.1
103a -6.4144 118a 0.4920 1.01
103a -6.4144 120a 0.6514 1.62
103a -6.4144 124a 0.9407 1.36
104a -6.3811 117a 0.3922 3.62
105a -6.2089 117a 0.3922 1.88
105a -6.2089 122a 0.8402 1.19
105a -6.2089 124a 0.9407 1.34
106a -6.1342 120a 0.6514 1.17

166 singlet∆E (eV): 6.26Osc. strength : 7.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 116a 0.3199 1.48
100a -6.8949 115a 0.1190 1.09
101a -6.7231 116a 0.3199 1.06
102a -6.5121 116a 0.3199 2.63
102a -6.5121 117a 0.3922 1.52
104a -6.3811 118a 0.4920 2.85
104a -6.3811 119a 0.5428 1.49
105a -6.2089 118a 0.4920 2.42
107a -5.9184 125a 0.9853 1.27
107a -5.9184 126a 1.0546 3.7

167 singlet∆E (eV): 6.27Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 114a -0.3168 1.84
99a -7.1935 116a 0.3199 4.41
100a -6.8949 116a 0.3199 6.12
101a -6.7231 116a 0.3199 1.36
102a -6.5121 116a 0.3199 9.01
102a -6.5121 117a 0.3922 11.4
102a -6.5121 118a 0.4920 4.69
102a -6.5121 119a 0.5428 1.3
103a -6.4144 118a 0.4920 2.45
104a -6.3811 117a 0.3922 3.36

168 singlet∆E (eV): 6.27Osc. strength : 7.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 1.77
100a -6.8949 116a 0.3199 1.39
102a -6.5121 116a 0.3199 1.19
102a -6.5121 117a 0.3922 8.25
102a -6.5121 118a 0.4920 2.28
103a -6.4144 116a 0.3199 3.52
103a -6.4144 117a 0.3922 2.72
103a -6.4144 118a 0.4920 1.83
103a -6.4144 124a 0.9407 2.86
103a -6.4144 125a 0.9853 1.47

169 singlet∆E (eV): 6.28Osc. strength : 9.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 114a -0.3168 1.04
99a -7.1935 116a 0.3199 2.93
100a -6.8949 115a 0.1190 6.63
100a -6.8949 116a 0.3199 2.78
102a -6.5121 117a 0.3922 1.77
102a -6.5121 119a 0.5428 1.63
103a -6.4144 117a 0.3922 2.66
103a -6.4144 119a 0.5428 1.12
103a -6.4144 124a 0.9407 1.21
104a -6.3811 117a 0.3922 3.35

170 singlet∆E (eV): 6.29Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 116a 0.3199 2.36
102a -6.5121 118a 0.4920 1.78
103a -6.4144 118a 0.4920 1.63
104a -6.3811 117a 0.3922 2.34
105a -6.2089 120a 0.6514 1.32
106a -6.1342 121a 0.8015 1.23
106a -6.1342 123a 0.8905 2.98
106a -6.1342 125a 0.9853 2.06
107a -5.9184 125a 0.9853 2.01
107a -5.9184 126a 1.0546 4.37

171 singlet∆E (eV): 6.29Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.5121 118a 0.4920 1.56
102a -6.5121 119a 0.5428 1.06
104a -6.3811 117a 0.3922 7.85
105a -6.2089 118a 0.4920 1.03
105a -6.2089 120a 0.6514 2.78
106a -6.1342 122a 0.8402 3.98
107a -5.9184 123a 0.8905 1.98
107a -5.9184 125a 0.9853 5.12
107a -5.9184 126a 1.0546 6.6
107a -5.9184 127a 1.1143 2.94

172 singlet∆E (eV): 6.30Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 116a 0.3199 1.16
101a -6.7231 117a 0.3922 1.16
102a -6.5121 116a 0.3199 1.06
102a -6.5121 117a 0.3922 1.08
102a -6.5121 119a 0.5428 1.66
103a -6.4144 117a 0.3922 2.25
103a -6.4144 118a 0.4920 1.6
104a -6.3811 117a 0.3922 1.38
105a -6.2089 120a 0.6514 1.36
105a -6.2089 123a 0.8905 1.35

173 singlet∆E (eV): 6.30Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 114a -0.3168 1.49
103a -6.4144 118a 0.4920 1.4
105a -6.2089 122a 0.8402 1.09
105a -6.2089 123a 0.8905 1.14
107a -5.9184 125a 0.9853 3.26
107a -5.9184 126a 1.0546 2.66
108a -5.7023 128a 1.1949 24.93
108a -5.7023 129a 1.3448 1.91
108a -5.7023 130a 1.3983 1.08
109a -4.9571 132a 1.6162 2.26

174 singlet∆E (eV): 6.30Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 113a -0.4212 1.04
99a -7.1935 116a 0.3199 5.85
99a -7.1935 118a 0.4920 1.46
99a -7.1935 120a 0.6514 1.14
100a -6.8949 116a 0.3199 1.13
100a -6.8949 117a 0.3922 1.24
101a -6.7231 115a 0.1190 1.76
102a -6.5121 118a 0.4920 4.38
103a -6.4144 118a 0.4920 2.24
103a -6.4144 120a 0.6514 1.8

175 singlet∆E (eV): 6.32Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 119a 0.5428 6.12
103a -6.4144 120a 0.6514 1.5
105a -6.2089 120a 0.6514 2.43
107a -5.9184 125a 0.9853 4.42
107a -5.9184 127a 1.1143 1.37
108a -5.7023 128a 1.1949 2.24
109a -4.9571 131a 1.5265 6.71
109a -4.9571 134a 1.8030 13.19
109a -4.9571 136a 2.0437 6.62
109a -4.9571 137a 2.1466 2.65

176 singlet∆E (eV): 6.33Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 116a 0.3199 2.49
102a -6.5121 117a 0.3922 1.96
102a -6.5121 118a 0.4920 1.13
102a -6.5121 119a 0.5428 2.64
104a -6.3811 117a 0.3922 1.1
105a -6.2089 120a 0.6514 2.03
106a -6.1342 120a 0.6514 1.5
106a -6.1342 121a 0.8015 1.96
106a -6.1342 122a 0.8402 1.23
106a -6.1342 123a 0.8905 11.06

177 singlet∆E (eV): 6.33Osc. strength : 4.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.4144 116a 0.3199 1.73
103a -6.4144 118a 0.4920 1.76
103a -6.4144 119a 0.5428 2.58
103a -6.4144 124a 0.9407 1.31
105a -6.2089 120a 0.6514 2.17
105a -6.2089 121a 0.8015 3.69
107a -5.9184 127a 1.1143 6.1
107a -5.9184 128a 1.1949 2.17
108a -5.7023 128a 1.1949 5.77
108a -5.7023 131a 1.5265 1.23

178 singlet∆E (eV): 6.34Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 116a 0.3199 1.92
100a -6.8949 115a 0.1190 2.44
101a -6.7231 116a 0.3199 5
102a -6.5121 117a 0.3922 3.27
105a -6.2089 120a 0.6514 2.13
106a -6.1342 119a 0.5428 1.18
106a -6.1342 120a 0.6514 6.75
106a -6.1342 122a 0.8402 15.31
106a -6.1342 123a 0.8905 7.27
106a -6.1342 124a 0.9407 1.58

179 singlet∆E (eV): 6.35Osc. strength : 5.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 2.04
99a -7.1935 114a -0.3168 1.53
102a -6.5121 119a 0.5428 12.05
105a -6.2089 121a 0.8015 5.4
106a -6.1342 120a 0.6514 1.52
106a -6.1342 122a 0.8402 5.73
107a -5.9184 122a 0.8402 1.9
107a -5.9184 124a 0.9407 2.52
107a -5.9184 125a 0.9853 8.84
107a -5.9184 127a 1.1143 1.11

180 singlet∆E (eV): 6.35Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 117a 0.3922 1.43
102a -6.5121 119a 0.5428 15.74
102a -6.5121 120a 0.6514 1.06
103a -6.4144 118a 0.4920 5.51
103a -6.4144 119a 0.5428 6.08
103a -6.4144 120a 0.6514 5.19
105a -6.2089 120a 0.6514 1.36
105a -6.2089 121a 0.8015 2.62
105a -6.2089 123a 0.8905 2.72
106a -6.1342 120a 0.6514 3.82

181 singlet∆E (eV): 6.37Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 116a 0.3199 1.89
100a -6.8949 116a 0.3199 1.3
101a -6.7231 115a 0.1190 1.52
104a -6.3811 119a 0.5428 1.03
105a -6.2089 120a 0.6514 1.9
105a -6.2089 121a 0.8015 1.25
106a -6.1342 121a 0.8015 5.94
106a -6.1342 123a 0.8905 4.8
106a -6.1342 124a 0.9407 2.15
107a -5.9184 126a 1.0546 3.62

182 singlet∆E (eV): 6.37Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 114a -0.3168 1.56
99a -7.1935 113a -0.4212 2.69
99a -7.1935 114a -0.3168 1.04
99a -7.1935 115a 0.1190 3.14
100a -6.8949 114a -0.3168 1.13
100a -6.8949 115a 0.1190 3.28
100a -6.8949 116a 0.3199 1.44
101a -6.7231 115a 0.1190 1.18
102a -6.5121 118a 0.4920 1.86
102a -6.5121 119a 0.5428 3.26

183 singlet∆E (eV): 6.38Osc. strength : 9.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 9
99a -7.1935 113a -0.4212 5.95
99a -7.1935 114a -0.3168 1.62
99a -7.1935 115a 0.1190 6.45
100a -6.8949 114a -0.3168 1.29
100a -6.8949 115a 0.1190 14.97
102a -6.5121 117a 0.3922 6.46
103a -6.4144 118a 0.4920 3.72
106a -6.1342 121a 0.8015 2.31
106a -6.1342 122a 0.8402 1.21

184 singlet∆E (eV): 6.39Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 14.28
99a -7.1935 113a -0.4212 9.53
99a -7.1935 115a 0.1190 1.21
99a -7.1935 116a 0.3199 2.42
99a -7.1935 117a 0.3922 1.61
100a -6.8949 114a -0.3168 1.64
100a -6.8949 115a 0.1190 8.31
100a -6.8949 120a 0.6514 1.58
101a -6.7231 116a 0.3199 1.98
102a -6.5121 116a 0.3199 1.22

185 singlet∆E (eV): 6.39Osc. strength : 6.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 3.88
99a -7.1935 114a -0.3168 3.85
99a -7.1935 115a 0.1190 1.36
99a -7.1935 116a 0.3199 1.33
100a -6.8949 113a -0.4212 1.23
101a -6.7231 115a 0.1190 1.25
101a -6.7231 116a 0.3199 14.5
101a -6.7231 117a 0.3922 1.41
102a -6.5121 117a 0.3922 1.19
102a -6.5121 118a 0.4920 2.56

186 singlet∆E (eV): 6.40Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 1.31
98a -7.5651 114a -0.3168 1.83
99a -7.1935 114a -0.3168 4.99
100a -6.8949 113a -0.4212 2.02
100a -6.8949 116a 0.3199 2.36
101a -6.7231 116a 0.3199 1.42
103a -6.4144 118a 0.4920 3.34
103a -6.4144 119a 0.5428 1.14
104a -6.3811 117a 0.3922 1.11
104a -6.3811 118a 0.4920 3.04

187 singlet∆E (eV): 6.40Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 4.81
99a -7.1935 113a -0.4212 1.12
103a -6.4144 120a 0.6514 2.44
105a -6.2089 120a 0.6514 1.41
105a -6.2089 123a 0.8905 3.18
106a -6.1342 123a 0.8905 4.19
106a -6.1342 124a 0.9407 1.61
107a -5.9184 124a 0.9407 1.44
107a -5.9184 128a 1.1949 1.27
109a -4.9571 133a 1.7460 6.61

188 singlet∆E (eV): 6.41Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.6385 114a -0.3168 1.28
98a -7.5651 114a -0.3168 9.92
99a -7.1935 113a -0.4212 5.2
99a -7.1935 114a -0.3168 5.76
100a -6.8949 113a -0.4212 1.95
100a -6.8949 114a -0.3168 1.7
101a -6.7231 116a 0.3199 2.33
102a -6.5121 118a 0.4920 5.18
102a -6.5121 119a 0.5428 5.89
102a -6.5121 120a 0.6514 1.82

189 singlet∆E (eV): 6.41Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 2.3
102a -6.5121 118a 0.4920 2.83
103a -6.4144 118a 0.4920 11.22
103a -6.4144 120a 0.6514 1.26
103a -6.4144 123a 0.8905 1.21
104a -6.3811 118a 0.4920 1.03
105a -6.2089 124a 0.9407 1.81
106a -6.1342 121a 0.8015 4.88
106a -6.1342 123a 0.8905 7.38
106a -6.1342 124a 0.9407 1.21

190 singlet∆E (eV): 6.42Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 114a -0.3168 3.27
99a -7.1935 113a -0.4212 2.43
99a -7.1935 114a -0.3168 1.14
100a -6.8949 116a 0.3199 1.02
101a -6.7231 117a 0.3922 1.65
102a -6.5121 118a 0.4920 1.68
104a -6.3811 119a 0.5428 2.11
105a -6.2089 121a 0.8015 1.82
105a -6.2089 123a 0.8905 1.25
105a -6.2089 124a 0.9407 2.81

191 singlet∆E (eV): 6.43Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 2.16
98a -7.5651 114a -0.3168 1.01
99a -7.1935 114a -0.3168 2
100a -6.8949 116a 0.3199 6.75
100a -6.8949 117a 0.3922 1.51
101a -6.7231 116a 0.3199 9.18
101a -6.7231 117a 0.3922 3.83
101a -6.7231 118a 0.4920 2.07
102a -6.5121 118a 0.4920 2.46
102a -6.5121 119a 0.5428 1.26

192 singlet∆E (eV): 6.43Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 115a 0.1190 1.98
99a -7.1935 116a 0.3199 2.29
101a -6.7231 115a 0.1190 1.28
101a -6.7231 116a 0.3199 12.96
101a -6.7231 117a 0.3922 2.01
102a -6.5121 117a 0.3922 1.13
102a -6.5121 118a 0.4920 1.5
102a -6.5121 120a 0.6514 2.19
104a -6.3811 120a 0.6514 1.34
105a -6.2089 119a 0.5428 1.21

193 singlet∆E (eV): 6.46Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.1935 116a 0.3199 2.09
101a -6.7231 117a 0.3922 3.4
101a -6.7231 119a 0.5428 1.34
102a -6.5121 120a 0.6514 2.7
104a -6.3811 120a 0.6514 1.14
105a -6.2089 120a 0.6514 1.13
105a -6.2089 122a 0.8402 1.59
105a -6.2089 124a 0.9407 1.21
106a -6.1342 124a 0.9407 2.92
106a -6.1342 127a 1.1143 3.33

194 singlet∆E (eV): 6.46Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 2.84
100a -6.8949 115a 0.1190 1.11
100a -6.8949 117a 0.3922 1.1
102a -6.5121 117a 0.3922 1.45
103a -6.4144 118a 0.4920 2.16
105a -6.2089 120a 0.6514 1.41
105a -6.2089 121a 0.8015 2.45
105a -6.2089 122a 0.8402 1.57
106a -6.1342 117a 0.3922 1.79
106a -6.1342 126a 1.0546 20.43

195 singlet∆E (eV): 6.46Osc. strength : 6.59E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 5.04
99a -7.1935 115a 0.1190 6.09
100a -6.8949 116a 0.3199 1.39
101a -6.7231 117a 0.3922 1.4
102a -6.5121 118a 0.4920 1.23
103a -6.4144 118a 0.4920 1.36
103a -6.4144 120a 0.6514 2.18
103a -6.4144 121a 0.8015 2.62
104a -6.3811 120a 0.6514 1
105a -6.2089 121a 0.8015 6.42

196 singlet∆E (eV): 6.47Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.6385 113a -0.4212 1.39
101a -6.7231 117a 0.3922 4.64
102a -6.5121 118a 0.4920 2.19
102a -6.5121 119a 0.5428 1.33
102a -6.5121 123a 0.8905 1.14
104a -6.3811 118a 0.4920 1.72
104a -6.3811 119a 0.5428 2.71
104a -6.3811 120a 0.6514 1.95
105a -6.2089 120a 0.6514 2.91
105a -6.2089 125a 0.9853 2.45

197 singlet∆E (eV): 6.47Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -6.7231 116a 0.3199 1.79
101a -6.7231 117a 0.3922 5.5
102a -6.5121 117a 0.3922 1.29
103a -6.4144 120a 0.6514 1.82
104a -6.3811 119a 0.5428 1.08
104a -6.3811 121a 0.8015 1.16
105a -6.2089 121a 0.8015 4.94
105a -6.2089 122a 0.8402 2.95
106a -6.1342 121a 0.8015 11.21
106a -6.1342 122a 0.8402 1.09

198 singlet∆E (eV): 6.48Osc. strength : 6.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 114a -0.3168 2.49
99a -7.1935 115a 0.1190 2.98
99a -7.1935 116a 0.3199 2.41
100a -6.8949 117a 0.3922 2.17
102a -6.5121 118a 0.4920 2.94
102a -6.5121 120a 0.6514 2.69
102a -6.5121 122a 0.8402 1.73
102a -6.5121 123a 0.8905 1.46
103a -6.4144 118a 0.4920 2.58
103a -6.4144 121a 0.8015 5.15

199 singlet∆E (eV): 6.49Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.6385 113a -0.4212 1.29
101a -6.7231 119a 0.5428 2.91
102a -6.5121 120a 0.6514 1.07
102a -6.5121 121a 0.8015 2.51
102a -6.5121 122a 0.8402 1.83
102a -6.5121 123a 0.8905 1.2
102a -6.5121 125a 0.9853 1.68
103a -6.4144 119a 0.5428 1.13
103a -6.4144 120a 0.6514 2.1
103a -6.4144 121a 0.8015 2.07

200 singlet∆E (eV): 6.49Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5651 113a -0.4212 4.51
99a -7.1935 115a 0.1190 5.82
100a -6.8949 115a 0.1190 2.16
100a -6.8949 116a 0.3199 2.43
101a -6.7231 117a 0.3922 7.36
102a -6.5121 119a 0.5428 2.12
103a -6.4144 120a 0.6514 2.66
103a -6.4144 121a 0.8015 2.16
103a -6.4144 122a 0.8402 1.06
103a -6.4144 123a 0.8905 2.2

Final results

Total Energy -2771.21226179 Eh
Final Single Point Energy -2771.14897801
CPCM Dielectric -0.90134757 Eh
Nuclear Repulsion 3062.06276703 Eh

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