GENERAL INFO

Title: /Principal_dataset/3b 3b-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328888
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H10N6O2S2
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 1.750935
S2 C20 1.750977
H3 C11 1.084881
N4 C23 1.371411
N4 H27 1.007816
N4 H28 1.020087
N5 H29 1.026247
N5 C17 1.362635
N5 H30 1.007655
O6 C26 1.282577
O7 C16 1.285188
C8 C15 1.512385
C8 H31 1.096081
C8 C25 1.517608
C8 C12 1.519157
C9 C10 1.385188
C9 H32 1.085489
C9 C11 1.390128
C10 C12 1.395518
C10 H33 1.085450
C11 C13 1.386468
C12 C14 1.390877
C13 C14 1.390059
C13 H34 1.085477
C14 H35 1.084093
C15 C16 1.420422
C15 C17 1.394247
C16 N18 1.358032
C17 N19 1.346090
N18 C20 1.337258
N19 C20 1.341709
N21 C23 1.343165
N21 C22 1.342694
C22 N24 1.336101
C23 C25 1.394912
N24 C26 1.359197
C25 C26 1.419377

Solvation input

CPCM Dielectric -0.89375691Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1852.27808158 Eh
Nuclear Repulsion 2400.22708280 Eh
Electronic Energy -4252.50516438 Eh
One Electron Energy -7405.09555671 Eh
Two Electron Energy 3152.59039233 Eh
Potential Energy -3697.54624346 Eh
Kinetic Energy 1845.26816188 Eh
Virial Ratio 2.00379886

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 5.40742 -2.53390 2.87352
y 0.74643 -0.44522 0.30121
z 16.08413 -7.89939 8.18475
μ [Debye] 22.06215

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 -68.070930 0.00 0 0.0000
1 singlet -67.928799 3.87 31194 320.576 6.34E-03 -7.10E-02 8.10E-02 -2.35E-01 2.58E-01
2 singlet -67.926536 3.93 31691 315.554 8.99E-03 2.24E-01 -1.02E-01 -1.79E-01 3.05E-01
3 singlet -67.924002 4.00 32247 310.111 5.64E-02 -6.85E-01 2.05E-01 2.53E-01 7.59E-01
4 singlet -67.920357 4.10 33047 302.603 7.17E-02 -1.55E-01 7.76E-02 -8.27E-01 8.45E-01
5 singlet -67.917210 4.18 33738 296.409 3.79E-02 -1.42E-01 -5.74E-01 1.42E-01 6.08E-01
6 singlet -67.916907 4.19 33804 295.825 4.18E-02 1.44E-01 6.02E-01 1.54E-01 6.38E-01
7 singlet -67.914171 4.27 34404 290.663 2.52E-03 -6.26E-02 1.94E-03 1.42E-01 1.55E-01
8 singlet -67.913716 4.28 34504 289.821 2.06E-02 3.73E-01 -1.08E-01 -2.15E-01 4.44E-01
9 singlet -67.913040 4.30 34653 288.581 2.51E-02 -4.69E-01 7.60E-02 1.11E-01 4.88E-01
10 singlet -67.911155 4.35 35066 285.176 6.03E-01 2.19 -4.37E-01 -8.18E-01 2.37
11 singlet -67.910502 4.37 35210 284.014 2.62E-02 4.11E-01 -2.69E-01 6.35E-02 4.95E-01
12 singlet -67.909317 4.40 35470 281.933 8.79E-02 -7.07E-01 -4.69E-02 -5.59E-01 9.03E-01
13 singlet -67.908128 4.43 35731 279.874 1.18E-03 -2.67E-02 -5.88E-02 8.18E-02 1.04E-01
14 singlet -67.907843 4.44 35793 279.385 3.81E-03 1.68E-01 -5.31E-02 6.14E-02 1.87E-01
15 singlet -67.906154 4.48 36164 276.520 1.22E-02 -1.27E-01 -1.42E-01 2.73E-01 3.33E-01
16 singlet -67.905316 4.51 36348 275.121 1.59E-02 -5.28E-02 7.50E-04 -3.76E-01 3.79E-01
17 singlet -67.903838 4.55 36672 272.687 2.56E-02 -2.69E-01 9.75E-03 -3.97E-01 4.80E-01
18 singlet -67.903590 4.55 36727 272.284 8.18E-03 -3.67E-02 1.16E-01 -2.41E-01 2.70E-01
19 singlet -67.902061 4.60 37062 269.818 3.21E-02 -1.98E-01 -4.01E-02 -4.94E-01 5.34E-01
20 singlet -67.901722 4.60 37137 269.277 2.11E-02 -1.04E-01 1.05E-01 -4.06E-01 4.33E-01
21 singlet -67.900418 4.64 37423 267.218 4.96E-02 1.06E-01 1.62E-01 6.31E-01 6.60E-01
22 singlet -67.900139 4.65 37484 266.781 2.35E-02 -1.42E-01 -4.24E-01 7.81E-02 4.54E-01
23 singlet -67.899774 4.66 37564 266.213 2.46E-02 -6.09E-02 -1.86E-01 -4.21E-01 4.64E-01
24 singlet -67.898120 4.70 37927 263.665 6.18E-02 1.25E-01 -4.03E-01 5.98E-01 7.32E-01
25 singlet -67.895517 4.77 38499 259.753 2.45E-02 -5.97E-02 -4.50E-01 6.43E-02 4.58E-01
26 singlet -67.894531 4.80 38715 258.300 3.67E-02 3.39E-01 4.28E-01 1.16E-01 5.59E-01
27 singlet -67.893815 4.82 38872 257.256 3.58E-04 2.49E-02 4.59E-02 1.72E-02 5.51E-02
28 singlet -67.893501 4.83 38941 256.800 1.63E-02 -3.86E-02 1.77E-02 -3.69E-01 3.71E-01
29 singlet -67.892822 4.85 39090 255.822 1.25E-03 -3.66E-02 -3.78E-02 8.84E-02 1.02E-01
30 singlet -67.892066 4.87 39256 254.741 9.52E-03 2.02E-01 -1.70E-04 -1.97E-01 2.82E-01
31 singlet -67.891083 4.89 39472 253.349 1.38E-03 -6.25E-03 8.90E-02 -6.01E-02 1.07E-01
32 singlet -67.890772 4.90 39540 252.911 1.70E-02 2.86E-01 6.92E-02 2.35E-01 3.76E-01
33 singlet -67.890476 4.91 39605 252.497 4.48E-03 -1.00E-02 4.91E-02 -1.86E-01 1.93E-01
34 singlet -67.890036 4.92 39701 251.882 1.55E-03 4.55E-02 -6.49E-02 -8.12E-02 1.13E-01
35 singlet -67.889449 4.94 39830 251.067 2.10E-03 -9.85E-02 -7.33E-02 4.80E-02 1.31E-01
36 singlet -67.889168 4.95 39892 250.680 3.12E-03 -8.86E-03 -1.60E-01 7.92E-03 1.60E-01
37 singlet -67.888937 4.95 39943 250.361 3.45E-03 1.05E-01 -1.18E-01 5.84E-02 1.68E-01
38 singlet -67.887267 5.00 40309 248.085 3.77E-02 4.57E-01 -2.14E-01 -2.29E-01 5.55E-01
39 singlet -67.886877 5.01 40395 247.559 8.63E-03 -1.86E-01 1.12E-01 1.51E-01 2.65E-01
40 singlet -67.886604 5.02 40455 247.193 4.49E-03 -1.65E-01 9.57E-02 -8.51E-03 1.91E-01
41 singlet -67.885931 5.03 40602 246.293 3.22E-02 -4.07E-01 8.67E-02 2.95E-01 5.10E-01
42 singlet -67.885583 5.04 40679 245.830 2.00E-02 -2.41E-01 -8.89E-04 3.21E-01 4.02E-01
43 singlet -67.884710 5.07 40871 244.677 6.07E-02 6.00E-01 -1.15E-01 3.38E-01 6.99E-01
44 singlet -67.884107 5.08 41003 243.889 2.80E-02 4.72E-01 9.15E-03 4.24E-02 4.74E-01
45 singlet -67.882426 5.13 41372 241.714 4.15E-02 1.77E-01 -1.78E-02 -5.46E-01 5.75E-01
46 singlet -67.881064 5.17 41671 239.979 2.65E-03 -6.75E-02 -1.14E-01 5.66E-02 1.44E-01
47 singlet -67.880242 5.19 41851 238.945 8.85E-04 2.24E-02 5.54E-02 -5.81E-02 8.34E-02
48 singlet -67.879933 5.20 41919 238.559 3.84E-02 -1.82E-01 7.16E-02 5.13E-01 5.49E-01
49 singlet -67.879847 5.20 41938 238.451 5.04E-03 9.01E-03 -3.44E-02 1.95E-01 1.98E-01
50 singlet -67.879324 5.21 42053 237.800 4.09E-02 5.31E-01 -1.86E-01 -5.97E-02 5.65E-01
51 singlet -67.879081 5.22 42106 237.499 3.41E-03 9.45E-02 2.55E-02 -1.30E-01 1.63E-01
52 singlet -67.879012 5.22 42121 237.414 3.21E-04 8.07E-03 -4.70E-02 1.52E-02 5.00E-02
53 singlet -67.878619 5.23 42207 236.928 4.53E-02 -5.55E-01 1.91E-01 -9.41E-02 5.94E-01
54 singlet -67.878022 5.25 42338 236.195 1.25E-02 1.91E-01 1.63E-02 2.46E-01 3.11E-01
55 singlet -67.877552 5.26 42441 235.622 3.95E-03 -2.27E-02 3.12E-02 1.70E-01 1.75E-01
56 singlet -67.877428 5.27 42469 235.470 3.96E-03 -2.03E-02 -5.95E-02 -1.63E-01 1.75E-01
57 singlet -67.876912 5.28 42582 234.844 4.78E-04 -3.05E-02 4.04E-02 -3.35E-02 6.08E-02
58 singlet -67.875742 5.31 42839 233.436 7.92E-03 2.00E-01 -1.21E-01 -7.77E-02 2.46E-01
59 singlet -67.875410 5.32 42912 233.039 6.49E-04 2.15E-02 6.46E-02 -1.83E-02 7.05E-02
60 singlet -67.875198 5.33 42958 232.787 8.34E-03 -2.09E-01 -1.38E-01 3.26E-02 2.52E-01
61 singlet -67.874545 5.34 43101 232.014 6.79E-03 -1.04E-01 -1.25E-01 -1.58E-01 2.27E-01
62 singlet -67.874201 5.35 43177 231.607 1.04E-02 -9.43E-02 2.22E-01 1.47E-01 2.82E-01
63 singlet -67.873673 5.37 43293 230.988 8.79E-03 1.28E-01 1.77E-01 -1.37E-01 2.58E-01
64 singlet -67.873440 5.37 43344 230.715 1.94E-02 6.56E-02 -4.51E-03 3.78E-01 3.84E-01
65 singlet -67.873023 5.39 43435 230.229 1.56E-02 3.23E-01 -1.03E-01 5.97E-02 3.44E-01
66 singlet -67.872768 5.39 43491 229.933 1.54E-02 2.79E-01 -1.56E-01 1.21E-01 3.42E-01
67 singlet -67.872725 5.39 43501 229.883 7.31E-04 6.81E-02 -9.20E-03 -2.85E-02 7.44E-02
68 singlet -67.872521 5.40 43546 229.647 3.26E-03 6.57E-02 1.38E-01 -3.49E-02 1.57E-01
69 singlet -67.871885 5.42 43685 228.913 3.68E-03 1.44E-01 -7.74E-02 3.10E-02 1.66E-01
70 singlet -67.870963 5.44 43887 227.858 1.53E-03 4.38E-02 4.44E-02 -8.73E-02 1.07E-01
71 singlet -67.870361 5.46 44020 227.174 2.19E-02 -3.18E-01 -4.57E-03 2.49E-01 4.04E-01
72 singlet -67.870054 5.47 44087 226.826 1.17E-02 2.80E-02 1.77E-01 -2.35E-01 2.95E-01
73 singlet -67.869970 5.47 44105 226.732 2.84E-04 -1.33E-02 -3.55E-02 2.61E-02 4.61E-02
74 singlet -67.869483 5.48 44212 226.183 2.77E-03 2.00E-02 1.42E-01 5.21E-03 1.43E-01
75 singlet -67.869260 5.49 44261 225.933 2.07E-03 -2.34E-02 3.92E-02 1.15E-01 1.24E-01
76 singlet -67.868950 5.50 44329 225.587 4.43E-04 4.73E-02 2.83E-02 -1.57E-02 5.73E-02
77 singlet -67.868736 5.50 44376 225.348 1.03E-02 4.16E-02 1.42E-01 -2.34E-01 2.77E-01
78 singlet -67.868650 5.50 44395 225.252 8.95E-03 -1.13E-01 -2.28E-01 -3.43E-02 2.57E-01
79 singlet -67.868056 5.52 44526 224.592 7.08E-03 -6.11E-02 2.82E-02 -2.18E-01 2.28E-01
80 singlet -67.867843 5.53 44572 224.357 3.35E-03 -1.41E-01 2.14E-02 6.53E-02 1.57E-01
81 singlet -67.867426 5.54 44664 223.897 2.50E-02 -1.94E-01 -2.86E-01 2.54E-01 4.30E-01
82 singlet -67.867089 5.55 44738 223.527 3.84E-03 1.42E-02 1.67E-01 -2.69E-03 1.68E-01
83 singlet -67.866667 5.56 44830 223.065 5.26E-02 -3.54E-01 -3.49E-01 -3.73E-01 6.22E-01
84 singlet -67.866066 5.57 44962 222.411 3.28E-02 6.24E-02 -5.90E-02 4.82E-01 4.90E-01
85 singlet -67.864934 5.61 45211 221.189 5.73E-02 3.14E-01 3.08E-01 4.73E-01 6.46E-01
86 singlet -67.864559 5.62 45293 220.786 1.07E-03 3.52E-02 8.03E-02 1.04E-02 8.83E-02
87 singlet -67.864481 5.62 45310 220.703 1.49E-02 -2.37E-01 9.82E-02 2.05E-01 3.29E-01
88 singlet -67.864013 5.63 45413 220.204 7.21E-03 1.48E-01 -7.63E-02 1.56E-01 2.28E-01
89 singlet -67.863613 5.64 45501 219.779 4.90E-03 1.30E-01 5.19E-02 -1.25E-01 1.88E-01
90 singlet -67.863129 5.65 45607 219.267 7.89E-03 -1.49E-01 -1.84E-01 -2.81E-02 2.38E-01
91 singlet -67.862875 5.66 45663 219.000 7.06E-03 1.74E-01 -1.36E-01 -4.27E-02 2.25E-01
92 singlet -67.862536 5.67 45737 218.643 1.09E-02 -2.14E-01 -1.32E-01 1.24E-01 2.81E-01
93 singlet -67.862022 5.68 45850 218.105 1.24E-02 2.38E-01 -1.19E-02 1.78E-01 2.98E-01
94 singlet -67.861489 5.70 45967 217.551 1.57E-03 6.07E-02 -7.00E-02 -5.19E-02 1.06E-01
95 singlet -67.860872 5.72 46102 216.911 1.08E-02 5.24E-02 -6.44E-02 -2.65E-01 2.78E-01
96 singlet -67.860530 5.73 46177 216.559 2.00E-03 3.53E-02 -1.57E-02 1.13E-01 1.19E-01
97 singlet -67.860077 5.74 46277 216.094 2.29E-03 9.05E-02 -8.92E-02 1.26E-02 1.27E-01
98 singlet -67.859921 5.74 46311 215.933 2.44E-02 -1.87E-01 3.55E-01 1.10E-01 4.16E-01
99 singlet -67.859342 5.76 46438 215.343 3.58E-02 4.70E-01 -1.70E-02 -1.80E-01 5.04E-01
100 singlet -67.859180 5.76 46474 215.178 3.99E-03 -5.43E-02 5.07E-02 -1.50E-01 1.68E-01
101 singlet -67.859039 5.77 46504 215.035 2.71E-02 -2.69E-01 -2.19E-01 -2.67E-01 4.38E-01
102 singlet -67.858781 5.77 46561 214.774 1.79E-02 3.13E-01 7.10E-02 -1.52E-01 3.56E-01
103 singlet -67.858603 5.78 46600 214.593 3.77E-03 -5.41E-02 1.15E-01 -1.02E-01 1.63E-01
104 singlet -67.858052 5.79 46721 214.038 1.47E-02 -1.99E-01 -2.19E-01 1.26E-01 3.22E-01
105 singlet -67.857784 5.80 46780 213.769 2.33E-02 4.04E-01 5.79E-03 1.22E-02 4.05E-01
106 singlet -67.857472 5.81 46849 213.456 1.26E-02 -5.76E-02 2.92E-01 6.15E-03 2.97E-01
107 singlet -67.857270 5.81 46893 213.255 3.76E-02 -2.55E-01 -2.69E-01 -3.55E-01 5.14E-01
108 singlet -67.856979 5.82 46957 212.964 1.74E-02 3.42E-01 5.51E-02 -4.49E-02 3.49E-01
109 singlet -67.856328 5.84 47100 212.318 9.57E-03 2.00E-01 1.48E-01 6.73E-02 2.58E-01
110 singlet -67.856039 5.85 47163 212.033 7.23E-03 1.26E-01 -3.91E-03 -1.85E-01 2.24E-01
111 singlet -67.855700 5.86 47237 211.699 2.31E-02 -3.60E-01 -1.77E-01 -5.49E-03 4.01E-01
112 singlet -67.855491 5.86 47283 211.493 4.19E-02 -5.04E-01 7.80E-02 1.77E-01 5.40E-01
113 singlet -67.855457 5.86 47291 211.460 5.97E-03 -7.39E-02 -4.13E-02 1.85E-01 2.04E-01
114 singlet -67.854891 5.88 47415 210.907 7.35E-03 1.32E-01 7.99E-02 -1.64E-01 2.26E-01
115 singlet -67.854649 5.89 47468 210.670 1.47E-02 -2.39E-01 1.20E-01 -1.74E-01 3.19E-01
116 singlet -67.854572 5.89 47485 210.595 6.01E-03 7.70E-02 -1.38E-01 -1.28E-01 2.04E-01
117 singlet -67.854047 5.90 47600 210.085 2.79E-02 -4.31E-01 8.30E-02 7.34E-03 4.39E-01
118 singlet -67.853871 5.91 47639 209.915 4.08E-02 -9.21E-02 -3.75E-01 3.65E-01 5.31E-01
119 singlet -67.853647 5.91 47688 209.698 1.18E-02 -2.06E-01 -1.50E-01 1.26E-01 2.85E-01
120 singlet -67.853306 5.92 47763 209.370 5.86E-04 7.06E-03 -4.95E-02 -3.92E-02 6.35E-02
121 singlet -67.853080 5.93 47812 209.153 4.16E-02 4.91E-01 1.90E-02 -2.12E-01 5.35E-01
122 singlet -67.852845 5.93 47864 208.928 3.08E-02 -3.20E-01 -1.69E-01 -2.85E-01 4.60E-01
123 singlet -67.852589 5.94 47920 208.683 5.37E-03 7.90E-02 -9.12E-02 -1.49E-01 1.92E-01
124 singlet -67.852493 5.94 47941 208.591 6.28E-03 2.04E-01 2.86E-02 -2.07E-02 2.07E-01
125 singlet -67.852107 5.95 48026 208.223 4.94E-02 -5.53E-01 1.05E-01 -1.48E-01 5.82E-01
126 singlet -67.852030 5.96 48043 208.149 1.17E-02 -1.20E-01 -5.93E-03 -2.56E-01 2.83E-01
127 singlet -67.851840 5.96 48084 207.970 1.68E-02 1.76E-01 -1.79E-01 -2.27E-01 3.39E-01
128 singlet -67.851272 5.98 48209 207.432 4.27E-03 1.35E-01 9.51E-02 -4.37E-02 1.70E-01
129 singlet -67.851113 5.98 48244 207.281 6.42E-02 -5.86E-01 2.22E-01 2.13E-01 6.62E-01
130 singlet -67.850537 6.00 48371 206.739 3.32E-03 -1.13E-01 1.15E-02 -9.84E-02 1.50E-01
131 singlet -67.850246 6.01 48434 206.467 3.82E-03 -2.78E-02 -1.29E-02 1.58E-01 1.61E-01
132 singlet -67.850020 6.01 48484 206.255 7.08E-03 -1.11E-01 -1.09E-01 -1.53E-01 2.19E-01
133 singlet -67.849252 6.03 48652 205.542 1.53E-02 -2.36E-01 1.74E-01 1.31E-01 3.21E-01
134 singlet -67.849148 6.03 48675 205.444 1.84E-02 2.06E-01 -2.67E-01 -1.02E-01 3.52E-01
135 singlet -67.848919 6.04 48726 205.233 1.99E-02 2.07E-01 -2.99E-01 -4.33E-02 3.66E-01
136 singlet -67.848632 6.05 48789 204.968 8.11E-03 -2.70E-02 1.35E-01 -1.88E-01 2.33E-01
137 singlet -67.848302 6.06 48861 204.664 2.25E-02 1.55E-01 5.84E-02 3.52E-01 3.89E-01
138 singlet -67.847747 6.07 48983 204.156 8.36E-02 -3.44E-01 -2.70E-01 6.08E-01 7.49E-01
139 singlet -67.847617 6.08 49011 204.036 1.65E-02 1.98E-01 -2.51E-01 -9.38E-02 3.33E-01
140 singlet -67.847447 6.08 49049 203.881 1.36E-02 -2.14E-01 -2.06E-01 5.27E-02 3.02E-01
141 singlet -67.846788 6.10 49193 203.282 2.55E-02 -8.44E-02 -3.79E-01 1.40E-01 4.13E-01
142 singlet -67.846542 6.11 49247 203.059 1.94E-02 -2.02E-01 2.13E-02 -2.97E-01 3.61E-01
143 singlet -67.846020 6.12 49362 202.588 3.44E-03 -5.02E-02 -4.24E-02 1.36E-01 1.51E-01
144 singlet -67.845666 6.13 49440 202.269 1.46E-02 6.65E-02 -8.37E-02 2.93E-01 3.12E-01
145 singlet -67.845381 6.14 49502 202.013 2.90E-02 2.67E-01 3.05E-01 -1.67E-01 4.39E-01
146 singlet -67.844750 6.15 49641 201.450 3.60E-02 -1.49E-01 -4.36E-01 -1.60E-01 4.88E-01
147 singlet -67.844721 6.16 49647 201.424 3.09E-02 -3.55E-01 -2.61E-01 -1.01E-01 4.53E-01
148 singlet -67.844270 6.17 49746 201.023 4.00E-02 -2.98E-01 -3.44E-01 2.39E-01 5.14E-01
149 singlet -67.843950 6.18 49816 200.740 3.98E-03 -6.93E-02 1.28E-01 7.15E-02 1.62E-01
150 singlet -67.843661 6.18 49880 200.485 1.77E-02 2.05E-01 -2.54E-01 -1.00E-01 3.42E-01
151 singlet -67.843501 6.19 49915 200.344 1.00E-02 -1.51E-01 -1.07E-01 -1.77E-01 2.56E-01
152 singlet -67.843260 6.20 49968 200.132 2.51E-04 -3.86E-03 2.71E-02 -3.01E-02 4.07E-02
153 singlet -67.843166 6.20 49988 200.049 1.38E-02 3.01E-02 -2.33E-01 -1.89E-01 3.02E-01
154 singlet -67.842934 6.20 50039 199.845 8.55E-03 -2.01E-01 8.44E-02 -9.26E-02 2.37E-01
155 singlet -67.842729 6.21 50084 199.666 2.31E-03 -7.86E-02 -9.36E-02 1.56E-02 1.23E-01
156 singlet -67.842220 6.22 50196 199.222 5.16E-03 -5.29E-02 1.73E-01 -3.01E-02 1.84E-01
157 singlet -67.842087 6.23 50225 199.105 2.09E-02 3.26E-01 1.58E-01 7.20E-02 3.70E-01
158 singlet -67.841892 6.23 50268 198.936 5.49E-03 2.61E-02 -4.58E-02 -1.82E-01 1.89E-01
159 singlet -67.841836 6.23 50280 198.888 2.03E-02 2.58E-01 2.57E-01 -2.99E-04 3.64E-01
160 singlet -67.841351 6.25 50387 198.468 8.54E-03 8.00E-02 2.06E-01 8.29E-02 2.36E-01
161 singlet -67.841237 6.25 50412 198.369 2.97E-03 9.00E-02 9.31E-02 -5.16E-02 1.39E-01
162 singlet -67.840726 6.26 50524 197.929 2.68E-02 1.21E-01 3.98E-01 -3.23E-02 4.18E-01
163 singlet -67.840343 6.27 50608 197.599 3.14E-02 -7.95E-02 -4.45E-01 7.62E-03 4.52E-01
164 singlet -67.840051 6.28 50672 197.350 2.76E-03 4.00E-02 1.23E-01 3.23E-02 1.33E-01
165 singlet -67.839656 6.29 50759 197.013 2.92E-03 -1.26E-01 -4.17E-02 -3.48E-02 1.37E-01
166 singlet -67.839446 6.30 50805 196.834 3.73E-02 -9.23E-02 -4.64E-01 -1.34E-01 4.91E-01
167 singlet -67.839406 6.30 50813 196.800 5.05E-03 -1.76E-02 -1.78E-01 -2.40E-02 1.80E-01
168 singlet -67.839162 6.31 50867 196.593 2.38E-02 -3.40E-01 -8.38E-02 1.76E-01 3.93E-01
169 singlet -67.838588 6.32 50993 196.107 7.19E-03 2.01E-01 -5.46E-02 -5.50E-02 2.15E-01
170 singlet -67.838201 6.33 51078 195.781 8.35E-03 1.59E-01 -3.12E-02 1.65E-01 2.32E-01
171 singlet -67.838147 6.33 51090 195.736 1.07E-02 3.85E-02 -2.35E-01 -1.11E-01 2.62E-01
172 singlet -67.838055 6.34 51110 195.658 2.72E-02 -9.66E-02 3.87E-01 1.26E-01 4.19E-01
173 singlet -67.837785 6.34 51169 195.432 4.79E-02 -2.39E-01 -4.60E-01 -1.99E-01 5.55E-01
174 singlet -67.837299 6.36 51276 195.025 2.29E-02 -3.28E-02 3.46E-01 1.62E-01 3.83E-01
175 singlet -67.837185 6.36 51301 194.930 2.23E-02 -7.32E-02 3.69E-01 3.04E-02 3.78E-01
176 singlet -67.836969 6.37 51348 194.750 1.58E-02 -1.30E-02 3.02E-01 -1.01E-01 3.18E-01
177 singlet -67.836699 6.37 51408 194.526 2.59E-03 -5.86E-02 9.39E-02 6.58E-02 1.28E-01
178 singlet -67.836466 6.38 51459 194.332 7.42E-02 -1.02E-02 -5.32E-01 -4.37E-01 6.89E-01
179 singlet -67.836144 6.39 51529 194.066 2.91E-02 -2.22E-01 -2.54E-01 2.68E-01 4.31E-01
180 singlet -67.835746 6.40 51617 193.737 3.83E-02 9.76E-02 4.48E-01 -1.82E-01 4.94E-01
181 singlet -67.835317 6.41 51711 193.385 3.38E-02 4.26E-01 1.55E-01 9.78E-02 4.64E-01
182 singlet -67.835184 6.41 51740 193.275 1.25E-03 1.53E-02 7.75E-02 4.20E-02 8.94E-02
183 singlet -67.835078 6.42 51763 193.189 1.17E-02 1.93E-02 2.69E-01 -3.56E-02 2.72E-01
184 singlet -67.834880 6.42 51807 193.027 5.23E-03 1.80E-01 9.19E-03 -2.38E-02 1.82E-01
185 singlet -67.834791 6.43 51826 192.954 1.87E-02 -4.77E-02 -3.40E-01 3.48E-02 3.45E-01
186 singlet -67.834331 6.44 51927 192.579 6.58E-02 -9.78E-02 -6.27E-01 -1.17E-01 6.45E-01
187 singlet -67.834178 6.44 51961 192.454 1.10E-02 -1.81E-01 -1.50E-01 -1.19E-01 2.64E-01
188 singlet -67.834008 6.45 51998 192.317 2.10E-02 8.37E-02 -2.85E-01 -2.11E-01 3.64E-01
189 singlet -67.833772 6.45 52050 192.125 3.73E-03 -9.79E-02 -1.18E-01 -5.36E-03 1.53E-01
190 singlet -67.833263 6.47 52162 191.713 9.58E-03 -5.72E-02 1.85E-01 1.51E-01 2.46E-01
191 singlet -67.833126 6.47 52192 191.603 6.39E-03 -1.90E-01 -2.29E-03 6.37E-02 2.00E-01
192 singlet -67.832992 6.47 52221 191.495 3.23E-02 1.35E-01 4.15E-01 -1.12E-01 4.51E-01
193 singlet -67.832776 6.48 52269 191.321 5.26E-02 2.51E-01 -5.17E-01 -8.01E-03 5.75E-01
194 singlet -67.832209 6.50 52393 190.867 1.79E-02 -2.15E-01 -4.39E-02 -2.53E-01 3.35E-01
195 singlet -67.832123 6.50 52412 190.798 2.44E-02 2.69E-01 2.36E-01 -1.58E-01 3.91E-01
196 singlet -67.831686 6.51 52508 190.450 5.28E-03 1.72E-01 -4.78E-03 -5.69E-02 1.82E-01
197 singlet -67.831324 6.52 52587 190.162 3.46E-03 -6.07E-02 9.08E-02 -9.89E-02 1.47E-01
198 singlet -67.831036 6.53 52651 189.933 3.96E-02 -5.40E-03 -3.04E-01 -3.93E-01 4.97E-01
199 singlet -67.830853 6.53 52691 189.789 3.80E-02 3.34E-01 3.18E-01 1.56E-01 4.87E-01
200 singlet -67.830598 6.54 52747 189.587 3.60E-02 -1.75E-01 -4.28E-01 -1.06E-01 4.74E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.87Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 97a 0.2030 2.17
96a -4.3762 97a 0.2030 95.49

2 singlet∆E (eV): 3.93Osc. strength : 8.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7072 100a 0.5816 2.8
95a -4.7072 101a 0.5945 2.38
96a -4.3762 98a 0.2867 80.72
96a -4.3762 99a 0.3427 2.34
96a -4.3762 100a 0.5816 2.84
96a -4.3762 101a 0.5945 4.17

3 singlet∆E (eV): 4.00Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 99a 0.3427 1.63
96a -4.3762 98a 0.2867 4.77
96a -4.3762 99a 0.3427 88.76
96a -4.3762 100a 0.5816 1

4 singlet∆E (eV): 4.10Osc. strength : 7.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 98a 0.2867 4.29
95a -4.7072 97a 0.2030 1.95
95a -4.7072 98a 0.2867 20.52
95a -4.7072 99a 0.3427 4.49
95a -4.7072 100a 0.5816 2.51
95a -4.7072 101a 0.5945 2.99
95a -4.7072 105a 1.0167 1.19
96a -4.3762 100a 0.5816 31.14
96a -4.3762 101a 0.5945 22.06
96a -4.3762 104a 0.9518 1.16

5 singlet∆E (eV): 4.18Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 98a 0.2867 1.03
94a -4.7148 97a 0.2030 1.17
94a -4.7148 98a 0.2867 37.19
94a -4.7148 99a 0.3427 7.21
94a -4.7148 100a 0.5816 3.6
94a -4.7148 101a 0.5945 37.84
94a -4.7148 104a 0.9518 4.73
94a -4.7148 105a 1.0167 2.77

6 singlet∆E (eV): 4.19Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 97a 0.2030 4.96
93a -4.7271 98a 0.2867 25.65
93a -4.7271 99a 0.3427 4.63
93a -4.7271 100a 0.5816 31.28
93a -4.7271 102a 0.8128 1.24
93a -4.7271 103a 0.8157 2.84
93a -4.7271 105a 1.0167 3.66
94a -4.7148 98a 0.2867 1.45
95a -4.7072 97a 0.2030 2.2
95a -4.7072 98a 0.2867 5.65

7 singlet∆E (eV): 4.27Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 99a 0.3427 13.2
93a -4.7271 102a 0.8128 23.1
93a -4.7271 103a 0.8157 5.17
93a -4.7271 104a 0.9518 1.11
93a -4.7271 105a 1.0167 1.01
93a -4.7271 106a 1.0988 7.49
93a -4.7271 108a 1.1967 8.82
94a -4.7148 102a 0.8128 1.15
95a -4.7072 97a 0.2030 14.16
95a -4.7072 99a 0.3427 6.2

8 singlet∆E (eV): 4.28Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 97a 0.2030 1.7
93a -4.7271 97a 0.2030 16.84
93a -4.7271 99a 0.3427 2.78
93a -4.7271 102a 0.8128 3.27
93a -4.7271 106a 1.0988 1.24
93a -4.7271 108a 1.1967 1.41
95a -4.7072 97a 0.2030 63.63
95a -4.7072 98a 0.2867 1.75
96a -4.3762 102a 0.8128 1.08

9 singlet∆E (eV): 4.30Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 102a 0.8128 1.45
93a -4.7271 103a 0.8157 1.12
94a -4.7148 98a 0.2867 1.5
94a -4.7148 99a 0.3427 3.27
94a -4.7148 102a 0.8128 31.53
94a -4.7148 103a 0.8157 21.18
94a -4.7148 104a 0.9518 5.17
94a -4.7148 106a 1.0988 11.66
94a -4.7148 107a 1.1477 1.61
94a -4.7148 108a 1.1967 10

10 singlet∆E (eV): 4.35Osc. strength : 6.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7148 102a 0.8128 2.68
95a -4.7072 97a 0.2030 1.37
95a -4.7072 98a 0.2867 1.68
95a -4.7072 99a 0.3427 5.57
95a -4.7072 104a 0.9518 1.05
95a -4.7072 106a 1.0988 1.99
95a -4.7072 108a 1.1967 1.89
96a -4.3762 102a 0.8128 54.82
96a -4.3762 103a 0.8157 19.04

11 singlet∆E (eV): 4.37Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 98a 0.2867 1.78
95a -4.7072 99a 0.3427 1.23
95a -4.7072 100a 0.5816 4.76
95a -4.7072 101a 0.5945 3.87
95a -4.7072 104a 0.9518 2.55
96a -4.3762 98a 0.2867 8.96
96a -4.3762 99a 0.3427 4.22
96a -4.3762 100a 0.5816 21.73
96a -4.3762 101a 0.5945 31.61
96a -4.3762 103a 0.8157 2.95

12 singlet∆E (eV): 4.40Osc. strength : 8.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 99a 0.3427 1.16
93a -4.7271 98a 0.2867 3.62
93a -4.7271 99a 0.3427 8.32
95a -4.7072 98a 0.2867 26.34
95a -4.7072 99a 0.3427 42.81
96a -4.3762 100a 0.5816 3.44
96a -4.3762 102a 0.8128 3.98
96a -4.3762 103a 0.8157 3.23

13 singlet∆E (eV): 4.43Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 97a 0.2030 22.23
93a -4.7271 98a 0.2867 2.74
93a -4.7271 102a 0.8128 1.39
94a -4.7148 97a 0.2030 62.7
94a -4.7148 98a 0.2867 1.74
95a -4.7072 97a 0.2030 5.22

14 singlet∆E (eV): 4.44Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 97a 0.2030 50.74
93a -4.7271 98a 0.2867 4.22
93a -4.7271 102a 0.8128 1.09
94a -4.7148 97a 0.2030 33.54
95a -4.7072 97a 0.2030 6.28

15 singlet∆E (eV): 4.48Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 99a 0.3427 1.27
93a -4.7271 100a 0.5816 1.4
95a -4.7072 98a 0.2867 1.26
95a -4.7072 99a 0.3427 2.76
95a -4.7072 100a 0.5816 6.12
95a -4.7072 101a 0.5945 2.13
96a -4.3762 100a 0.5816 22.51
96a -4.3762 101a 0.5945 1.98
96a -4.3762 102a 0.8128 13.94
96a -4.3762 103a 0.8157 30.93

16 singlet∆E (eV): 4.51Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 98a 0.2867 6.86
93a -4.7271 99a 0.3427 3.07
95a -4.7072 98a 0.2867 25.88
95a -4.7072 99a 0.3427 18.89
95a -4.7072 101a 0.5945 1.04
95a -4.7072 105a 1.0167 2.25
96a -4.3762 100a 0.5816 7.03
96a -4.3762 101a 0.5945 22.1
96a -4.3762 103a 0.8157 4.73
96a -4.3762 105a 1.0167 1.03

17 singlet∆E (eV): 4.55Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 98a 0.2867 1.27
93a -4.7271 98a 0.2867 1.03
93a -4.7271 100a 0.5816 1.44
93a -4.7271 101a 0.5945 1.69
95a -4.7072 100a 0.5816 5.24
95a -4.7072 101a 0.5945 7.25
96a -4.3762 100a 0.5816 1
96a -4.3762 101a 0.5945 5.94
96a -4.3762 102a 0.8128 10.27
96a -4.3762 103a 0.8157 19.81

18 singlet∆E (eV): 4.55Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7148 98a 0.2867 27.49
94a -4.7148 99a 0.3427 59.92
94a -4.7148 101a 0.5945 1.45
94a -4.7148 102a 0.8128 3.35
94a -4.7148 104a 0.9518 1.59

19 singlet∆E (eV): 4.60Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 98a 0.2867 5.71
93a -4.7271 99a 0.3427 4.22
93a -4.7271 101a 0.5945 1.31
94a -4.7148 99a 0.3427 1.7
95a -4.7072 98a 0.2867 3.73
95a -4.7072 100a 0.5816 3.56
95a -4.7072 101a 0.5945 4.1
95a -4.7072 102a 0.8128 6.62
95a -4.7072 105a 1.0167 3.41
95a -4.7072 109a 1.2969 1.07

20 singlet∆E (eV): 4.60Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 98a 0.2867 20.66
93a -4.7271 99a 0.3427 27.69
93a -4.7271 100a 0.5816 2.75
93a -4.7271 102a 0.8128 14.3
93a -4.7271 105a 1.0167 3.4
93a -4.7271 108a 1.1967 1.31
95a -4.7072 98a 0.2867 2.55
95a -4.7072 99a 0.3427 2.98
95a -4.7072 101a 0.5945 1.34
96a -4.3762 104a 0.9518 8.75

21 singlet∆E (eV): 4.64Osc. strength : 4.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 99a 0.3427 4.76
94a -4.7148 98a 0.2867 4.71
94a -4.7148 99a 0.3427 2.24
94a -4.7148 101a 0.5945 3.05
94a -4.7148 104a 0.9518 2.15
94a -4.7148 105a 1.0167 1.83
95a -4.7072 99a 0.3427 3.35
95a -4.7072 100a 0.5816 2.44
95a -4.7072 102a 0.8128 7.24
95a -4.7072 103a 0.8157 3.06

22 singlet∆E (eV): 4.65Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 98a 0.2867 1.51
93a -4.7271 99a 0.3427 3.96
93a -4.7271 100a 0.5816 3.77
93a -4.7271 103a 0.8157 1.77
93a -4.7271 108a 1.1967 1.42
94a -4.7148 98a 0.2867 17.84
94a -4.7148 99a 0.3427 18.55
94a -4.7148 101a 0.5945 12.14
94a -4.7148 104a 0.9518 8.61
94a -4.7148 105a 1.0167 7.85

23 singlet∆E (eV): 4.66Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 98a 0.2867 15.14
93a -4.7271 99a 0.3427 17.39
93a -4.7271 100a 0.5816 8.17
93a -4.7271 103a 0.8157 6.01
93a -4.7271 105a 1.0167 9.04
93a -4.7271 108a 1.1967 2.35
93a -4.7271 110a 1.3719 1.09
94a -4.7148 99a 0.3427 1.27
94a -4.7148 100a 0.5816 1.35
94a -4.7148 101a 0.5945 2.93

24 singlet∆E (eV): 4.70Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 101a 0.5945 1.66
93a -4.7271 102a 0.8128 2.9
95a -4.7072 100a 0.5816 4.98
95a -4.7072 101a 0.5945 2.85
95a -4.7072 102a 0.8128 12.63
95a -4.7072 103a 0.8157 10.8
95a -4.7072 105a 1.0167 2.04
95a -4.7072 106a 1.0988 1.04
95a -4.7072 108a 1.1967 1.85
96a -4.3762 100a 0.5816 1.31

25 singlet∆E (eV): 4.77Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7072 100a 0.5816 10.05
95a -4.7072 101a 0.5945 4.45
95a -4.7072 102a 0.8128 1.92
95a -4.7072 103a 0.8157 6.18
95a -4.7072 105a 1.0167 2.68
95a -4.7072 106a 1.0988 4.05
95a -4.7072 108a 1.1967 1.62
95a -4.7072 110a 1.3719 1.39
95a -4.7072 111a 1.4390 1.41
96a -4.3762 105a 1.0167 17.57

26 singlet∆E (eV): 4.80Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9167 102a 0.8128 1.26
92a -5.4196 97a 0.2030 1.06
93a -4.7271 100a 0.5816 5.71
95a -4.7072 100a 0.5816 20.4
95a -4.7072 102a 0.8128 2.93
95a -4.7072 103a 0.8157 4.37
95a -4.7072 106a 1.0988 3.55
95a -4.7072 107a 1.1477 1.41
95a -4.7072 108a 1.1967 4.57
96a -4.3762 100a 0.5816 1.01

27 singlet∆E (eV): 4.82Osc. strength : 3.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 100a 0.5816 1.88
94a -4.7148 100a 0.5816 72.85
94a -4.7148 101a 0.5945 3.81
94a -4.7148 104a 0.9518 2.56
94a -4.7148 105a 1.0167 1.74
94a -4.7148 106a 1.0988 3.68
94a -4.7148 107a 1.1477 3.85
94a -4.7148 108a 1.1967 1.92
94a -4.7148 109a 1.2969 2.25

28 singlet∆E (eV): 4.83Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7072 98a 0.2867 1.62
95a -4.7072 100a 0.5816 4.62
95a -4.7072 101a 0.5945 46.31
95a -4.7072 102a 0.8128 1.33
95a -4.7072 103a 0.8157 1.41
95a -4.7072 104a 0.9518 3.26
95a -4.7072 105a 1.0167 3.61
95a -4.7072 109a 1.2969 1.17
95a -4.7072 111a 1.4390 1.05
96a -4.3762 104a 0.9518 5.98

29 singlet∆E (eV): 4.85Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 100a 0.5816 6.95
93a -4.7271 101a 0.5945 60.88
93a -4.7271 103a 0.8157 4.24
93a -4.7271 104a 0.9518 3.73
93a -4.7271 105a 1.0167 1.73
93a -4.7271 107a 1.1477 4.41
94a -4.7148 101a 0.5945 1.9
95a -4.7072 101a 0.5945 5.64
96a -4.3762 107a 1.1477 1.65

30 singlet∆E (eV): 4.87Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 100a 0.5816 2.04
93a -4.7271 101a 0.5945 2.45
93a -4.7271 102a 0.8128 3.46
93a -4.7271 103a 0.8157 2.23
95a -4.7072 100a 0.5816 4.98
95a -4.7072 101a 0.5945 1.93
95a -4.7072 102a 0.8128 19.11
95a -4.7072 103a 0.8157 14.57
95a -4.7072 104a 0.9518 1.18
95a -4.7072 105a 1.0167 1.47

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 98a 0.2867 1.51
93a -4.7271 100a 0.5816 11.99
93a -4.7271 101a 0.5945 10.84
93a -4.7271 102a 0.8128 6.81
93a -4.7271 103a 0.8157 8.75
93a -4.7271 105a 1.0167 5.24
93a -4.7271 108a 1.1967 1.15
93a -4.7271 109a 1.2969 2.62
93a -4.7271 110a 1.3719 3.19
93a -4.7271 111a 1.4390 1.2

32 singlet∆E (eV): 4.90Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 100a 0.5816 6.17
93a -4.7271 103a 0.8157 17.5
93a -4.7271 109a 1.2969 1.32
94a -4.7148 102a 0.8128 2.15
94a -4.7148 103a 0.8157 2.06
94a -4.7148 105a 1.0167 1.8
95a -4.7072 101a 0.5945 1.3
95a -4.7072 102a 0.8128 11.18
95a -4.7072 103a 0.8157 7.34
95a -4.7072 105a 1.0167 4.11

33 singlet∆E (eV): 4.91Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7148 100a 0.5816 4.71
94a -4.7148 102a 0.8128 16.48
94a -4.7148 103a 0.8157 25.65
94a -4.7148 105a 1.0167 9.26
94a -4.7148 106a 1.0988 5.82
94a -4.7148 108a 1.1967 5.74
94a -4.7148 109a 1.2969 2.79
94a -4.7148 110a 1.3719 4.65
94a -4.7148 112a 1.4793 1.83
94a -4.7148 113a 1.5742 1.9

34 singlet∆E (eV): 4.92Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 103a 0.8157 3
93a -4.7271 105a 1.0167 4.65
93a -4.7271 106a 1.0988 28.57
93a -4.7271 107a 1.1477 3.32
93a -4.7271 108a 1.1967 13.83
93a -4.7271 109a 1.2969 7.85
93a -4.7271 112a 1.4793 8.99
95a -4.7072 106a 1.0988 7.73
95a -4.7072 107a 1.1477 1.29
95a -4.7072 108a 1.1967 4.31

35 singlet∆E (eV): 4.94Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 97a 0.2030 3.61
92a -5.4196 98a 0.2867 2.58
93a -4.7271 102a 0.8128 2.46
93a -4.7271 104a 0.9518 1.67
93a -4.7271 106a 1.0988 1.7
94a -4.7148 106a 1.0988 1.04
95a -4.7072 102a 0.8128 6.32
95a -4.7072 104a 0.9518 6.29
95a -4.7072 106a 1.0988 3.39
96a -4.3762 101a 0.5945 1.86

36 singlet∆E (eV): 4.95Osc. strength : 3.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7148 98a 0.2867 4.74
94a -4.7148 99a 0.3427 2.3
94a -4.7148 101a 0.5945 26.4
94a -4.7148 103a 0.8157 3.2
94a -4.7148 104a 0.9518 15.43
94a -4.7148 105a 1.0167 9.52
94a -4.7148 106a 1.0988 9.26
94a -4.7148 108a 1.1967 1.01
94a -4.7148 109a 1.2969 2.05
94a -4.7148 111a 1.4390 11.53

37 singlet∆E (eV): 4.95Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7243 97a 0.2030 2.02
92a -5.4196 97a 0.2030 85.4
92a -5.4196 99a 0.3427 1.34
96a -4.3762 97a 0.2030 2.2
96a -4.3762 107a 1.1477 3.51

38 singlet∆E (eV): 5.00Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 99a 0.3427 2.25
92a -5.4196 102a 0.8128 1.97
92a -5.4196 103a 0.8157 1.13
93a -4.7271 100a 0.5816 1.15
93a -4.7271 102a 0.8128 1.75
93a -4.7271 103a 0.8157 3.55
93a -4.7271 104a 0.9518 1.82
93a -4.7271 105a 1.0167 4.19
93a -4.7271 106a 1.0988 2.34
93a -4.7271 108a 1.1967 3.92

39 singlet∆E (eV): 5.01Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 98a 0.2867 6.9
92a -5.4196 99a 0.3427 1.8
92a -5.4196 105a 1.0167 1.3
93a -4.7271 100a 0.5816 1.43
93a -4.7271 103a 0.8157 4.44
93a -4.7271 105a 1.0167 1.02
93a -4.7271 108a 1.1967 2.34
93a -4.7271 109a 1.2969 1.61
93a -4.7271 110a 1.3719 1.19
94a -4.7148 102a 0.8128 2.58

40 singlet∆E (eV): 5.02Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 98a 0.2867 3.32
92a -5.4196 99a 0.3427 1.27
93a -4.7271 104a 0.9518 2.71
93a -4.7271 111a 1.4390 1.16
94a -4.7148 100a 0.5816 3
94a -4.7148 102a 0.8128 6.17
94a -4.7148 103a 0.8157 10.26
94a -4.7148 106a 1.0988 8.75
94a -4.7148 108a 1.1967 6.54
94a -4.7148 109a 1.2969 12.2

41 singlet∆E (eV): 5.03Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 98a 0.2867 25.33
92a -5.4196 99a 0.3427 2.86
92a -5.4196 101a 0.5945 1.38
93a -4.7271 102a 0.8128 3.01
93a -4.7271 103a 0.8157 11.23
93a -4.7271 104a 0.9518 2.12
93a -4.7271 105a 1.0167 5.29
93a -4.7271 106a 1.0988 4.38
93a -4.7271 108a 1.1967 1.41
93a -4.7271 110a 1.3719 1.17

42 singlet∆E (eV): 5.04Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 98a 0.2867 41.4
92a -5.4196 99a 0.3427 6.26
92a -5.4196 102a 0.8128 1.5
93a -4.7271 102a 0.8128 1.91
93a -4.7271 103a 0.8157 5.33
93a -4.7271 104a 0.9518 2.04
93a -4.7271 105a 1.0167 3.89
95a -4.7072 104a 0.9518 1.21
95a -4.7072 105a 1.0167 1.48
95a -4.7072 106a 1.0988 1.97

43 singlet∆E (eV): 5.07Osc. strength : 6.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 99a 0.3427 12.94
93a -4.7271 105a 1.0167 2.27
94a -4.7148 102a 0.8128 2.05
94a -4.7148 103a 0.8157 3.39
95a -4.7072 104a 0.9518 1.76
95a -4.7072 105a 1.0167 11.18
95a -4.7072 108a 1.1967 3.85
96a -4.3762 103a 0.8157 1.01
96a -4.3762 104a 0.9518 9.27
96a -4.3762 106a 1.0988 5.69

44 singlet∆E (eV): 5.08Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7243 99a 0.3427 1.61
92a -5.4196 99a 0.3427 56.17
92a -5.4196 102a 0.8128 1.92
93a -4.7271 104a 0.9518 1.16
93a -4.7271 106a 1.0988 1.14
95a -4.7072 100a 0.5816 1.08
95a -4.7072 104a 0.9518 4.87
95a -4.7072 106a 1.0988 3.57
95a -4.7072 108a 1.1967 5.2
96a -4.3762 99a 0.3427 1.5

45 singlet∆E (eV): 5.13Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 98a 0.2867 1.06
92a -5.4196 100a 0.5816 1.01
92a -5.4196 101a 0.5945 1.68
93a -4.7271 105a 1.0167 2.57
93a -4.7271 106a 1.0988 1.65
93a -4.7271 108a 1.1967 2.04
95a -4.7072 102a 0.8128 3.14
95a -4.7072 103a 0.8157 8.05
95a -4.7072 105a 1.0167 7.23
95a -4.7072 106a 1.0988 5.11

46 singlet∆E (eV): 5.17Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7243 97a 0.2030 6.15
91a -5.7243 98a 0.2867 3
93a -4.7271 104a 0.9518 1.84
93a -4.7271 106a 1.0988 2.22
93a -4.7271 108a 1.1967 1.79
95a -4.7072 104a 0.9518 7.72
95a -4.7072 106a 1.0988 9.36
95a -4.7072 108a 1.1967 6.35
95a -4.7072 109a 1.2969 3.43
95a -4.7072 110a 1.3719 1.46

47 singlet∆E (eV): 5.19Osc. strength : 8.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7243 97a 0.2030 19.4
91a -5.7243 98a 0.2867 12.17
92a -5.4196 102a 0.8128 2.48
93a -4.7271 108a 1.1967 2.33
93a -4.7271 109a 1.2969 1.45
95a -4.7072 103a 0.8157 2.38
95a -4.7072 104a 0.9518 2.17
95a -4.7072 108a 1.1967 5.97
95a -4.7072 109a 1.2969 6.82
96a -4.3762 108a 1.1967 3.02

48 singlet∆E (eV): 5.20Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 98a 0.2867 5.3
91a -5.7243 97a 0.2030 19.54
91a -5.7243 98a 0.2867 6.08
91a -5.7243 99a 0.3427 1.06
92a -5.4196 100a 0.5816 4.32
92a -5.4196 101a 0.5945 5.07
93a -4.7271 103a 0.8157 1.68
93a -4.7271 104a 0.9518 1.65
95a -4.7072 103a 0.8157 1.09
95a -4.7072 104a 0.9518 3.27

49 singlet∆E (eV): 5.20Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 97a 0.2030 12.86
91a -5.7243 97a 0.2030 30.76
92a -5.4196 100a 0.5816 2.95
93a -4.7271 107a 1.1477 2.72
93a -4.7271 109a 1.2969 2.2
95a -4.7072 104a 0.9518 5.09
95a -4.7072 109a 1.2969 12.15
96a -4.3762 108a 1.1967 3.81
96a -4.3762 111a 1.4390 2.97
96a -4.3762 112a 1.4793 1.54

50 singlet∆E (eV): 5.21Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 97a 0.2030 2.97
91a -5.7243 97a 0.2030 1.93
91a -5.7243 98a 0.2867 13.98
91a -5.7243 99a 0.3427 1.12
92a -5.4196 100a 0.5816 2.03
92a -5.4196 103a 0.8157 3.36
93a -4.7271 103a 0.8157 1.15
93a -4.7271 104a 0.9518 9.65
95a -4.7072 104a 0.9518 4.52
95a -4.7072 106a 1.0988 2.04

51 singlet∆E (eV): 5.22Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 97a 0.2030 4.59
90a -5.8173 98a 0.2867 1.14
91a -5.7243 98a 0.2867 4.76
93a -4.7271 101a 0.5945 4.14
93a -4.7271 102a 0.8128 1.15
93a -4.7271 103a 0.8157 1.91
93a -4.7271 104a 0.9518 33.28
93a -4.7271 105a 1.0167 1.55
93a -4.7271 106a 1.0988 2.53
93a -4.7271 107a 1.1477 10.62

52 singlet∆E (eV): 5.22Osc. strength : 3.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7148 100a 0.5816 1.26
94a -4.7148 102a 0.8128 13.35
94a -4.7148 103a 0.8157 1.48
94a -4.7148 104a 0.9518 29.88
94a -4.7148 105a 1.0167 17.17
94a -4.7148 106a 1.0988 17.58
94a -4.7148 107a 1.1477 3.47
94a -4.7148 108a 1.1967 4.66

53 singlet∆E (eV): 5.23Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 99a 0.3427 1.4
88a -6.0122 97a 0.2030 5.22
88a -6.0122 98a 0.2867 1.1
88a -6.0122 99a 0.3427 1.13
90a -5.8173 97a 0.2030 27.49
90a -5.8173 98a 0.2867 3.91
91a -5.7243 97a 0.2030 2.59
91a -5.7243 98a 0.2867 3.54
91a -5.7243 99a 0.3427 1
92a -5.4196 100a 0.5816 1.4

54 singlet∆E (eV): 5.25Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 97a 0.2030 1.06
83a -6.8437 99a 0.3427 2.1
88a -6.0122 97a 0.2030 6.59
88a -6.0122 98a 0.2867 1.87
88a -6.0122 99a 0.3427 1.15
89a -5.9167 98a 0.2867 1.23
90a -5.8173 97a 0.2030 13.71
90a -5.8173 98a 0.2867 2.92
90a -5.8173 99a 0.3427 6.45
91a -5.7243 97a 0.2030 3

55 singlet∆E (eV): 5.26Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.0122 97a 0.2030 1.09
90a -5.8173 98a 0.2867 2.68
91a -5.7243 98a 0.2867 2.51
92a -5.4196 100a 0.5816 2.38
93a -4.7271 101a 0.5945 2.51
93a -4.7271 102a 0.8128 13.52
93a -4.7271 103a 0.8157 2.61
93a -4.7271 105a 1.0167 6.83
93a -4.7271 106a 1.0988 10.15
93a -4.7271 107a 1.1477 7.48

56 singlet∆E (eV): 5.27Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.0122 97a 0.2030 1.49
90a -5.8173 98a 0.2867 6.31
90a -5.8173 99a 0.3427 1.85
92a -5.4196 100a 0.5816 4.18
93a -4.7271 102a 0.8128 6.01
93a -4.7271 103a 0.8157 1.49
93a -4.7271 105a 1.0167 1.4
93a -4.7271 106a 1.0988 5.58
93a -4.7271 108a 1.1967 5.28
93a -4.7271 110a 1.3719 2.85

57 singlet∆E (eV): 5.28Osc. strength : 4.78E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7148 100a 0.5816 5.57
94a -4.7148 102a 0.8128 4.05
94a -4.7148 103a 0.8157 13.68
94a -4.7148 105a 1.0167 17.75
94a -4.7148 106a 1.0988 10.88
94a -4.7148 107a 1.1477 19.03
94a -4.7148 108a 1.1967 3.43
94a -4.7148 109a 1.2969 1.86
94a -4.7148 110a 1.3719 6.81
94a -4.7148 113a 1.5742 2.82

58 singlet∆E (eV): 5.31Osc. strength : 7.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9167 99a 0.3427 1.03
90a -5.8173 97a 0.2030 3.22
90a -5.8173 99a 0.3427 9.45
91a -5.7243 98a 0.2867 2.87
91a -5.7243 99a 0.3427 34.01
92a -5.4196 100a 0.5816 1.39
92a -5.4196 101a 0.5945 5.89
93a -4.7271 105a 1.0167 2.33
95a -4.7072 105a 1.0167 8.52
95a -4.7072 108a 1.1967 2.27

59 singlet∆E (eV): 5.32Osc. strength : 6.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.0122 97a 0.2030 1.64
89a -5.9167 98a 0.2867 3.8
90a -5.8173 97a 0.2030 2.08
90a -5.8173 98a 0.2867 16.74
90a -5.8173 99a 0.3427 1.35
91a -5.7243 98a 0.2867 1.27
91a -5.7243 99a 0.3427 16.94
91a -5.7243 101a 0.5945 1.7
92a -5.4196 100a 0.5816 2.18
92a -5.4196 101a 0.5945 1.54

60 singlet∆E (eV): 5.33Osc. strength : 8.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 97a 0.2030 2.8
83a -6.8437 99a 0.3427 4.21
84a -6.8113 97a 0.2030 1.22
86a -6.2813 97a 0.2030 2.14
86a -6.2813 98a 0.2867 1.13
88a -6.0122 97a 0.2030 17.33
88a -6.0122 98a 0.2867 2.93
88a -6.0122 99a 0.3427 4.69
89a -5.9167 97a 0.2030 8.23
89a -5.9167 98a 0.2867 5.03

61 singlet∆E (eV): 5.34Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 97a 0.2030 1.58
90a -5.8173 98a 0.2867 1.56
90a -5.8173 99a 0.3427 2.12
94a -4.7148 101a 0.5945 2.09
94a -4.7148 102a 0.8128 3.35
94a -4.7148 105a 1.0167 10.97
94a -4.7148 107a 1.1477 24.05
94a -4.7148 108a 1.1967 5.01
94a -4.7148 109a 1.2969 11.8
94a -4.7148 110a 1.3719 4.93

62 singlet∆E (eV): 5.35Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.0122 97a 0.2030 3.69
88a -6.0122 98a 0.2867 1.11
89a -5.9167 97a 0.2030 6.69
89a -5.9167 98a 0.2867 12.29
89a -5.9167 100a 0.5816 1.95
90a -5.8173 97a 0.2030 8.62
90a -5.8173 99a 0.3427 2.61
91a -5.7243 97a 0.2030 3.02
91a -5.7243 100a 0.5816 2.26
91a -5.7243 101a 0.5945 1.65

63 singlet∆E (eV): 5.37Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9167 97a 0.2030 11.58
89a -5.9167 98a 0.2867 10.87
89a -5.9167 100a 0.5816 2.29
90a -5.8173 98a 0.2867 1.75
90a -5.8173 100a 0.5816 1.41
91a -5.7243 99a 0.3427 3.11
91a -5.7243 100a 0.5816 1.09
91a -5.7243 101a 0.5945 1.28
92a -5.4196 100a 0.5816 1.12
93a -4.7271 109a 1.2969 5.8

64 singlet∆E (eV): 5.37Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 98a 0.2867 3.71
90a -5.8173 99a 0.3427 2.4
91a -5.7243 98a 0.2867 2.18
92a -5.4196 103a 0.8157 3.27
93a -4.7271 105a 1.0167 3.13
93a -4.7271 107a 1.1477 6.44
93a -4.7271 112a 1.4793 1.84
94a -4.7148 104a 0.9518 1.24
94a -4.7148 105a 1.0167 1.06
94a -4.7148 107a 1.1477 2.55

65 singlet∆E (eV): 5.39Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9167 98a 0.2867 1.05
90a -5.8173 98a 0.2867 5.49
90a -5.8173 99a 0.3427 15.08
91a -5.7243 99a 0.3427 5.16
93a -4.7271 104a 0.9518 8.52
93a -4.7271 105a 1.0167 3.16
93a -4.7271 106a 1.0988 5.42
93a -4.7271 107a 1.1477 12.89
93a -4.7271 110a 1.3719 1.18
93a -4.7271 114a 1.7245 1.35

66 singlet∆E (eV): 5.39Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.0122 99a 0.3427 1.18
89a -5.9167 98a 0.2867 3.1
90a -5.8173 98a 0.2867 3.79
90a -5.8173 99a 0.3427 13.55
91a -5.7243 99a 0.3427 4.24
92a -5.4196 100a 0.5816 1.07
93a -4.7271 104a 0.9518 4.7
93a -4.7271 106a 1.0988 2.72
93a -4.7271 107a 1.1477 5.69
93a -4.7271 109a 1.2969 3.46

67 singlet∆E (eV): 5.39Osc. strength : 7.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 99a 0.3427 1.89
93a -4.7271 104a 0.9518 2.62
93a -4.7271 106a 1.0988 3.53
93a -4.7271 107a 1.1477 12.4
93a -4.7271 108a 1.1967 1.78
93a -4.7271 109a 1.2969 4.21
93a -4.7271 115a 1.8619 1.6
94a -4.7148 104a 0.9518 13.57
94a -4.7148 106a 1.0988 5.33
94a -4.7148 107a 1.1477 7.73

68 singlet∆E (eV): 5.40Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.4196 103a 0.8157 1.57
93a -4.7271 100a 0.5816 1.67
93a -4.7271 105a 1.0167 10.19
93a -4.7271 106a 1.0988 1.88
93a -4.7271 107a 1.1477 1.27
93a -4.7271 109a 1.2969 17.07
93a -4.7271 110a 1.3719 10.33
93a -4.7271 114a 1.7245 1.54
93a -4.7271 115a 1.8619 2.87
93a -4.7271 119a 2.2736 1.19

69 singlet∆E (eV): 5.42Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9167 97a 0.2030 2.31
89a -5.9167 99a 0.3427 2.45
90a -5.8173 98a 0.2867 1.99
90a -5.8173 99a 0.3427 11.36
91a -5.7243 98a 0.2867 1.24
91a -5.7243 99a 0.3427 6.49
92a -5.4196 98a 0.2867 1.3
92a -5.4196 99a 0.3427 1.75
92a -5.4196 100a 0.5816 2.06
92a -5.4196 101a 0.5945 2.39

70 singlet∆E (eV): 5.44Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9167 97a 0.2030 52.26
89a -5.9167 98a 0.2867 12.32
89a -5.9167 99a 0.3427 6.58
89a -5.9167 100a 0.5816 1.66
90a -5.8173 100a 0.5816 1.09
91a -5.7243 100a 0.5816 1.77
91a -5.7243 101a 0.5945 1.16
92a -5.4196 100a 0.5816 2.43
93a -4.7271 110a 1.3719 1.74
95a -4.7072 110a 1.3719 2.86

71 singlet∆E (eV): 5.46Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9167 97a 0.2030 1.26
89a -5.9167 98a 0.2867 1.31
90a -5.8173 98a 0.2867 1.24
91a -5.7243 100a 0.5816 1.05
92a -5.4196 98a 0.2867 1.77
92a -5.4196 100a 0.5816 22.57
92a -5.4196 101a 0.5945 20.47
92a -5.4196 107a 1.1477 1.13
93a -4.7271 104a 0.9518 1.95
93a -4.7271 105a 1.0167 2.01

72 singlet∆E (eV): 5.47Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 102a 0.8128 3.81
86a -6.2813 103a 0.8157 1.59
87a -6.1810 99a 0.3427 2.19
87a -6.1810 102a 0.8128 2.88
87a -6.1810 106a 1.0988 5.4
87a -6.1810 108a 1.1967 5.59
88a -6.0122 97a 0.2030 2.55
88a -6.0122 98a 0.2867 5.47
88a -6.0122 99a 0.3427 6.16
88a -6.0122 102a 0.8128 8.94

73 singlet∆E (eV): 5.47Osc. strength : 2.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 102a 0.8128 2.35
87a -6.1810 106a 1.0988 2.55
87a -6.1810 108a 1.1967 1.75
88a -6.0122 102a 0.8128 4.31
88a -6.0122 103a 0.8157 2.29
89a -5.9167 97a 0.2030 3.37
89a -5.9167 98a 0.2867 1.29
89a -5.9167 99a 0.3427 1.87
89a -5.9167 102a 0.8128 2.09
92a -5.4196 102a 0.8128 1.5

74 singlet∆E (eV): 5.48Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 102a 0.8128 4.91
87a -6.1810 103a 0.8157 1.49
88a -6.0122 106a 1.0988 1.08
89a -5.9167 97a 0.2030 1.37
89a -5.9167 98a 0.2867 1.02
90a -5.8173 98a 0.2867 1.21
92a -5.4196 100a 0.5816 2.95
92a -5.4196 101a 0.5945 8.91
92a -5.4196 102a 0.8128 5.84
92a -5.4196 103a 0.8157 4.04

75 singlet∆E (eV): 5.49Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 98a 0.2867 12.12
90a -5.8173 99a 0.3427 2.15
91a -5.7243 98a 0.2867 1.79
92a -5.4196 100a 0.5816 13.34
92a -5.4196 101a 0.5945 1.34
92a -5.4196 102a 0.8128 4.13
92a -5.4196 103a 0.8157 1.04
93a -4.7271 107a 1.1477 1.64
93a -4.7271 108a 1.1967 1.06
93a -4.7271 109a 1.2969 1.97

76 singlet∆E (eV): 5.50Osc. strength : 4.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 106a 1.0988 2.25
86a -6.2813 108a 1.1967 1.65
87a -6.1810 99a 0.3427 2.59
87a -6.1810 102a 0.8128 13.21
87a -6.1810 103a 0.8157 4.26
88a -6.0122 99a 0.3427 1.24
88a -6.0122 103a 0.8157 1.15
88a -6.0122 106a 1.0988 3.09
88a -6.0122 108a 1.1967 2.01
92a -5.4196 100a 0.5816 1.71

77 singlet∆E (eV): 5.50Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 102a 0.8128 2.27
88a -6.0122 98a 0.2867 1.84
90a -5.8173 98a 0.2867 8.65
90a -5.8173 99a 0.3427 3.64
91a -5.7243 98a 0.2867 1.96
92a -5.4196 100a 0.5816 1.52
92a -5.4196 101a 0.5945 19.77
94a -4.7148 106a 1.0988 1.67
94a -4.7148 107a 1.1477 1.1
94a -4.7148 109a 1.2969 10.73

78 singlet∆E (eV): 5.50Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 99a 0.3427 1.81
87a -6.1810 102a 0.8128 5.59
87a -6.1810 103a 0.8157 2.33
88a -6.0122 98a 0.2867 3.59
88a -6.0122 106a 1.0988 1.7
89a -5.9167 97a 0.2030 1.28
90a -5.8173 99a 0.3427 2.67
92a -5.4196 101a 0.5945 3.64
92a -5.4196 102a 0.8128 29.49
92a -5.4196 103a 0.8157 8.67

79 singlet∆E (eV): 5.52Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.0122 98a 0.2867 2.2
89a -5.9167 99a 0.3427 1.33
91a -5.7243 102a 0.8128 1.88
92a -5.4196 100a 0.5816 3.72
92a -5.4196 101a 0.5945 1.66
92a -5.4196 103a 0.8157 1.42
93a -4.7271 107a 1.1477 5.01
93a -4.7271 109a 1.2969 3.33
93a -4.7271 110a 1.3719 4.43
94a -4.7148 106a 1.0988 1.92

80 singlet∆E (eV): 5.53Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9167 99a 0.3427 1.61
93a -4.7271 108a 1.1967 1.61
93a -4.7271 110a 1.3719 1.12
94a -4.7148 103a 0.8157 1.13
94a -4.7148 106a 1.0988 3.63
94a -4.7148 108a 1.1967 15.62
94a -4.7148 109a 1.2969 1.43
94a -4.7148 110a 1.3719 13.94
94a -4.7148 111a 1.4390 1.71
94a -4.7148 112a 1.4793 29.84

81 singlet∆E (eV): 5.54Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 101a 0.5945 1.21
88a -6.0122 97a 0.2030 6.99
88a -6.0122 98a 0.2867 27.85
88a -6.0122 99a 0.3427 1.02
89a -5.9167 98a 0.2867 1.13
90a -5.8173 98a 0.2867 1.19
90a -5.8173 99a 0.3427 2.09
91a -5.7243 100a 0.5816 1.03
91a -5.7243 102a 0.8128 1.94
91a -5.7243 103a 0.8157 2.23

82 singlet∆E (eV): 5.55Osc. strength : 3.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.0122 98a 0.2867 7.13
88a -6.0122 99a 0.3427 1.21
89a -5.9167 98a 0.2867 1.04
93a -4.7271 105a 1.0167 1.72
93a -4.7271 106a 1.0988 1.39
93a -4.7271 107a 1.1477 3.11
93a -4.7271 108a 1.1967 4.81
93a -4.7271 109a 1.2969 2.16
93a -4.7271 110a 1.3719 16.59
93a -4.7271 111a 1.4390 2.06

83 singlet∆E (eV): 5.56Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 2.48
88a -6.0122 97a 0.2030 12.62
88a -6.0122 99a 0.3427 10.16
89a -5.9167 98a 0.2867 10.24
89a -5.9167 99a 0.3427 37.4
90a -5.8173 99a 0.3427 5.57
91a -5.7243 101a 0.5945 1.11
93a -4.7271 110a 1.3719 1.59
95a -4.7072 112a 1.4793 1.66

84 singlet∆E (eV): 5.57Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 1.15
86a -6.2813 99a 0.3427 1.62
87a -6.1810 98a 0.2867 2.04
87a -6.1810 99a 0.3427 1.83
88a -6.0122 97a 0.2030 7.06
88a -6.0122 98a 0.2867 7.92
88a -6.0122 99a 0.3427 1.99
89a -5.9167 98a 0.2867 1.79
89a -5.9167 99a 0.3427 5.27
91a -5.7243 102a 0.8128 8.95

85 singlet∆E (eV): 5.61Osc. strength : 5.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 2.19
86a -6.2813 98a 0.2867 1.86
86a -6.2813 99a 0.3427 1.37
87a -6.1810 97a 0.2030 2.84
87a -6.1810 102a 0.8128 1.19
88a -6.0122 97a 0.2030 4.19
88a -6.0122 98a 0.2867 5.83
88a -6.0122 99a 0.3427 22.52
89a -5.9167 98a 0.2867 1.61
89a -5.9167 99a 0.3427 15.49

86 singlet∆E (eV): 5.62Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 106a 1.0988 1.9
93a -4.7271 108a 1.1967 4.91
93a -4.7271 111a 1.4390 28.95
93a -4.7271 112a 1.4793 6.75
93a -4.7271 113a 1.5742 22.82
93a -4.7271 115a 1.8619 4.29
93a -4.7271 118a 2.1473 1.54
95a -4.7072 108a 1.1967 1.16
95a -4.7072 111a 1.4390 7.04
95a -4.7072 112a 1.4793 2.28

87 singlet∆E (eV): 5.62Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 97a 0.2030 2.47
87a -6.1810 98a 0.2867 7.59
87a -6.1810 100a 0.5816 1.74
88a -6.0122 99a 0.3427 2.18
88a -6.0122 101a 0.5945 1.38
89a -5.9167 100a 0.5816 1.43
91a -5.7243 100a 0.5816 1.24
91a -5.7243 102a 0.8128 5.5
91a -5.7243 103a 0.8157 3.61
91a -5.7243 106a 1.0988 1.07

88 singlet∆E (eV): 5.63Osc. strength : 7.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -4.7271 109a 1.2969 1.43
93a -4.7271 110a 1.3719 2.99
94a -4.7148 105a 1.0167 2.97
94a -4.7148 107a 1.1477 1.7
94a -4.7148 108a 1.1967 1.11
94a -4.7148 109a 1.2969 2.88
94a -4.7148 110a 1.3719 22.19
94a -4.7148 111a 1.4390 10.29
94a -4.7148 112a 1.4793 8.85
94a -4.7148 113a 1.5742 10.27

89 singlet∆E (eV): 5.64Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 97a 0.2030 1.47
87a -6.1810 98a 0.2867 3.74
87a -6.1810 100a 0.5816 1.02
88a -6.0122 99a 0.3427 2.16
89a -5.9167 102a 0.8128 1.11
92a -5.4196 102a 0.8128 1.88
92a -5.4196 103a 0.8157 1.01
92a -5.4196 106a 1.0988 1.45
93a -4.7271 109a 1.2969 3.21
93a -4.7271 110a 1.3719 1.65

90 singlet∆E (eV): 5.65Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 98a 0.2867 3.83
86a -6.2813 99a 0.3427 1.91
87a -6.1810 98a 0.2867 1.52
87a -6.1810 100a 0.5816 1.49
88a -6.0122 98a 0.2867 3.93
88a -6.0122 99a 0.3427 2.96
89a -5.9167 98a 0.2867 1.99
89a -5.9167 99a 0.3427 2.34
89a -5.9167 102a 0.8128 2.1
90a -5.8173 103a 0.8157 1.16

91 singlet∆E (eV): 5.66Osc. strength : 7.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 98a 0.2867 1.07
91a -5.7243 101a 0.5945 2.2
92a -5.4196 104a 0.9518 1.11
93a -4.7271 112a 1.4793 1.09
94a -4.7148 105a 1.0167 2.37
94a -4.7148 107a 1.1477 2.3
94a -4.7148 108a 1.1967 1.55
94a -4.7148 109a 1.2969 12.19
94a -4.7148 110a 1.3719 2.88
94a -4.7148 111a 1.4390 2.85

92 singlet∆E (eV): 5.67Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 98a 0.2867 2.86
88a -6.0122 98a 0.2867 1.05
88a -6.0122 101a 0.5945 1.13
89a -5.9167 99a 0.3427 2.17
89a -5.9167 102a 0.8128 2.21
90a -5.8173 102a 0.8128 1.22
91a -5.7243 100a 0.5816 1.67
91a -5.7243 101a 0.5945 3.22
91a -5.7243 103a 0.8157 1.72
91a -5.7243 106a 1.0988 1.39

93 singlet∆E (eV): 5.68Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 97a 0.2030 1.07
87a -6.1810 97a 0.2030 3.32
87a -6.1810 98a 0.2867 9.18
87a -6.1810 99a 0.3427 3.97
87a -6.1810 100a 0.5816 2.38
88a -6.0122 100a 0.5816 1.12
89a -5.9167 100a 0.5816 1.12
90a -5.8173 100a 0.5816 12.51
90a -5.8173 101a 0.5945 2.07
90a -5.8173 102a 0.8128 1.01

94 singlet∆E (eV): 5.70Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 98a 0.2867 1.85
87a -6.1810 97a 0.2030 10.99
87a -6.1810 98a 0.2867 5.98
87a -6.1810 99a 0.3427 2.18
88a -6.0122 101a 0.5945 2.38
90a -5.8173 100a 0.5816 2.67
91a -5.7243 100a 0.5816 13.73
91a -5.7243 102a 0.8128 1.56
91a -5.7243 103a 0.8157 3.15
92a -5.4196 102a 0.8128 1.88

95 singlet∆E (eV): 5.72Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 97a 0.2030 3.98
86a -6.2813 98a 0.2867 3.26
87a -6.1810 97a 0.2030 7.72
88a -6.0122 101a 0.5945 1.42
89a -5.9167 98a 0.2867 4.62
89a -5.9167 102a 0.8128 2.71
90a -5.8173 100a 0.5816 1.27
91a -5.7243 100a 0.5816 5.52
91a -5.7243 106a 1.0988 2.14
92a -5.4196 106a 1.0988 1.37

96 singlet∆E (eV): 5.73Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 97a 0.2030 1.79
87a -6.1810 97a 0.2030 28.4
87a -6.1810 98a 0.2867 5.43
89a -5.9167 102a 0.8128 1.1
90a -5.8173 100a 0.5816 2.48
91a -5.7243 100a 0.5816 15.06
91a -5.7243 101a 0.5945 14.62
91a -5.7243 103a 0.8157 2
91a -5.7243 107a 1.1477 1.62
92a -5.4196 106a 1.0988 1.37

97 singlet∆E (eV): 5.74Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 97a 0.2030 4.8
86a -6.2813 98a 0.2867 2.56
86a -6.2813 99a 0.3427 1.44
87a -6.1810 97a 0.2030 8.36
87a -6.1810 98a 0.2867 5.77
88a -6.0122 101a 0.5945 2.72
89a -5.9167 100a 0.5816 2.52
90a -5.8173 100a 0.5816 1.66
90a -5.8173 101a 0.5945 1.52
90a -5.8173 102a 0.8128 1.93

98 singlet∆E (eV): 5.74Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 98a 0.2867 3.11
87a -6.1810 97a 0.2030 4.9
88a -6.0122 101a 0.5945 1.07
90a -5.8173 101a 0.5945 11.57
90a -5.8173 103a 0.8157 1.93
91a -5.7243 101a 0.5945 2.84
91a -5.7243 102a 0.8128 1.06
92a -5.4196 104a 0.9518 18.58
92a -5.4196 105a 1.0167 2.45
92a -5.4196 107a 1.1477 1.05

99 singlet∆E (eV): 5.76Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 97a 0.2030 1.61
89a -5.9167 102a 0.8128 1.4
90a -5.8173 101a 0.5945 8.17
90a -5.8173 102a 0.8128 1.24
91a -5.7243 103a 0.8157 17.36
91a -5.7243 106a 1.0988 2.38
92a -5.4196 104a 0.9518 6.68
92a -5.4196 105a 1.0167 2.5
92a -5.4196 106a 1.0988 1.32
92a -5.4196 107a 1.1477 1.43

100 singlet∆E (eV): 5.76Osc. strength : 3.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 97a 0.2030 10.44
86a -6.2813 98a 0.2867 4.39
87a -6.1810 98a 0.2867 1.38
88a -6.0122 97a 0.2030 2.36
88a -6.0122 98a 0.2867 1.09
88a -6.0122 99a 0.3427 1.81
89a -5.9167 98a 0.2867 1.79
89a -5.9167 102a 0.8128 2.27
90a -5.8173 100a 0.5816 1.08
90a -5.8173 101a 0.5945 5.82

101 singlet∆E (eV): 5.77Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 99a 0.3427 1.21
86a -6.2813 97a 0.2030 40.77
87a -6.1810 97a 0.2030 14.45
88a -6.0122 97a 0.2030 5.19
88a -6.0122 98a 0.2867 1.11
88a -6.0122 99a 0.3427 4.83
90a -5.8173 101a 0.5945 1.93
92a -5.4196 104a 0.9518 1.28
93a -4.7271 113a 1.5742 1.01
93a -4.7271 114a 1.7245 2.46

102 singlet∆E (eV): 5.77Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 98a 0.2867 1.61
89a -5.9167 102a 0.8128 1.43
90a -5.8173 100a 0.5816 2.67
90a -5.8173 103a 0.8157 1.7
91a -5.7243 103a 0.8157 1.12
92a -5.4196 105a 1.0167 3.44
93a -4.7271 109a 1.2969 1.86
93a -4.7271 110a 1.3719 3.34
93a -4.7271 112a 1.4793 7.4
93a -4.7271 113a 1.5742 6.82

103 singlet∆E (eV): 5.78Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 98a 0.2867 5.56
88a -6.0122 101a 0.5945 1.39
90a -5.8173 100a 0.5816 4.62
90a -5.8173 101a 0.5945 5.28
90a -5.8173 102a 0.8128 13.96
91a -5.7243 101a 0.5945 2.74
91a -5.7243 102a 0.8128 3
91a -5.7243 103a 0.8157 1.86
92a -5.4196 104a 0.9518 3.96
92a -5.4196 105a 1.0167 1.48

104 singlet∆E (eV): 5.79Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 5.21
86a -6.2813 98a 0.2867 1.73
87a -6.1810 98a 0.2867 2.26
88a -6.0122 99a 0.3427 1.29
88a -6.0122 102a 0.8128 1.24
88a -6.0122 108a 1.1967 2.25
89a -5.9167 98a 0.2867 1.48
89a -5.9167 102a 0.8128 1.24
90a -5.8173 100a 0.5816 17.48
90a -5.8173 101a 0.5945 2.91

105 singlet∆E (eV): 5.80Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 100a 0.5816 4.12
90a -5.8173 101a 0.5945 11.77
90a -5.8173 103a 0.8157 13.37
91a -5.7243 101a 0.5945 2.23
92a -5.4196 105a 1.0167 3.89
92a -5.4196 106a 1.0988 2.56
92a -5.4196 108a 1.1967 2.15
93a -4.7271 112a 1.4793 3.26
95a -4.7072 111a 1.4390 4.53
95a -4.7072 112a 1.4793 2.53

106 singlet∆E (eV): 5.81Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 1.85
86a -6.2813 98a 0.2867 13.42
87a -6.1810 100a 0.5816 1.35
88a -6.0122 98a 0.2867 2.17
88a -6.0122 99a 0.3427 2.44
88a -6.0122 100a 0.5816 2.04
88a -6.0122 101a 0.5945 2.34
89a -5.9167 103a 0.8157 2.36
90a -5.8173 101a 0.5945 2.96
91a -5.7243 100a 0.5816 6.8

107 singlet∆E (eV): 5.81Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 2.72
85a -6.4299 97a 0.2030 14.11
86a -6.2813 98a 0.2867 1.97
86a -6.2813 99a 0.3427 5.11
87a -6.1810 100a 0.5816 1.15
88a -6.0122 99a 0.3427 2.43
88a -6.0122 102a 0.8128 1.05
88a -6.0122 106a 1.0988 1.33
88a -6.0122 108a 1.1967 4.23
89a -5.9167 100a 0.5816 1.25

108 singlet∆E (eV): 5.82Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 4.06
90a -5.8173 100a 0.5816 1.03
90a -5.8173 101a 0.5945 1.23
91a -5.7243 100a 0.5816 1.12
91a -5.7243 102a 0.8128 4.26
91a -5.7243 106a 1.0988 1.6
92a -5.4196 104a 0.9518 2.36
92a -5.4196 106a 1.0988 6.12
93a -4.7271 107a 1.1477 3.12
93a -4.7271 109a 1.2969 1.03

109 singlet∆E (eV): 5.84Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 2.98
85a -6.4299 97a 0.2030 8.23
86a -6.2813 102a 0.8128 1.47
87a -6.1810 98a 0.2867 3.62
87a -6.1810 106a 1.0988 1.1
88a -6.0122 99a 0.3427 1.52
88a -6.0122 106a 1.0988 1.39
89a -5.9167 100a 0.5816 1.33
90a -5.8173 101a 0.5945 3.23
91a -5.7243 102a 0.8128 7.33

110 singlet∆E (eV): 5.85Osc. strength : 7.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 1.54
89a -5.9167 100a 0.5816 1.34
91a -5.7243 102a 0.8128 2.26
92a -5.4196 106a 1.0988 2.52
93a -4.7271 114a 1.7245 1.77
94a -4.7148 107a 1.1477 3.78
94a -4.7148 109a 1.2969 1.55
94a -4.7148 110a 1.3719 4.08
94a -4.7148 111a 1.4390 3.46
94a -4.7148 112a 1.4793 2.02

111 singlet∆E (eV): 5.86Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 2
85a -6.4299 98a 0.2867 3.31
88a -6.0122 100a 0.5816 1.11
88a -6.0122 101a 0.5945 1.85
89a -5.9167 98a 0.2867 1.23
89a -5.9167 100a 0.5816 7.03
90a -5.8173 98a 0.2867 1.28
90a -5.8173 102a 0.8128 2.66
91a -5.7243 103a 0.8157 2.74
91a -5.7243 105a 1.0167 1.28

112 singlet∆E (eV): 5.86Osc. strength : 4.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 1.29
85a -6.4299 97a 0.2030 2.53
85a -6.4299 98a 0.2867 6.06
86a -6.2813 98a 0.2867 1.63
86a -6.2813 99a 0.3427 4.19
87a -6.1810 98a 0.2867 6.92
87a -6.1810 99a 0.3427 19
87a -6.1810 106a 1.0988 1.44
87a -6.1810 108a 1.1967 2.08
88a -6.0122 101a 0.5945 1.76

113 singlet∆E (eV): 5.86Osc. strength : 5.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 9.87
86a -6.2813 98a 0.2867 2.65
86a -6.2813 99a 0.3427 5.46
87a -6.1810 98a 0.2867 1.84
87a -6.1810 99a 0.3427 3.5
89a -5.9167 100a 0.5816 8.2
89a -5.9167 101a 0.5945 1.16
90a -5.8173 101a 0.5945 1.64
90a -5.8173 102a 0.8128 5.49
91a -5.7243 102a 0.8128 4.76

114 singlet∆E (eV): 5.88Osc. strength : 7.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 7.19
86a -6.2813 97a 0.2030 1.15
87a -6.1810 97a 0.2030 2.13
87a -6.1810 99a 0.3427 10.74
87a -6.1810 102a 0.8128 1.58
87a -6.1810 103a 0.8157 1.36
87a -6.1810 106a 1.0988 2.25
87a -6.1810 108a 1.1967 4.73
87a -6.1810 109a 1.2969 1.46
87a -6.1810 112a 1.4793 1.87

115 singlet∆E (eV): 5.89Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 99a 0.3427 2.62
88a -6.0122 99a 0.3427 1.21
88a -6.0122 100a 0.5816 2.61
88a -6.0122 102a 0.8128 1.88
89a -5.9167 99a 0.3427 1.16
89a -5.9167 100a 0.5816 24.02
89a -5.9167 101a 0.5945 2.19
89a -5.9167 103a 0.8157 6.16
90a -5.8173 100a 0.5816 2.2
90a -5.8173 101a 0.5945 3.03

116 singlet∆E (eV): 5.89Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 9.82
85a -6.4299 98a 0.2867 1.62
86a -6.2813 99a 0.3427 1.89
87a -6.1810 97a 0.2030 2.19
87a -6.1810 99a 0.3427 1.96
87a -6.1810 109a 1.2969 1.31
87a -6.1810 112a 1.4793 1.09
88a -6.0122 103a 0.8157 1.29
88a -6.0122 106a 1.0988 2.11
88a -6.0122 108a 1.1967 2.95

117 singlet∆E (eV): 5.90Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 98a 0.2867 1.35
86a -6.2813 99a 0.3427 1.59
87a -6.1810 98a 0.2867 2.55
87a -6.1810 106a 1.0988 1.66
87a -6.1810 108a 1.1967 1.43
88a -6.0122 102a 0.8128 2.48
89a -5.9167 98a 0.2867 1.39
89a -5.9167 101a 0.5945 27.58
89a -5.9167 102a 0.8128 1.62
89a -5.9167 107a 1.1477 3.01

118 singlet∆E (eV): 5.91Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 4.42
85a -6.4299 97a 0.2030 1.81
85a -6.4299 99a 0.3427 1.07
86a -6.2813 97a 0.2030 6.4
86a -6.2813 99a 0.3427 10.44
87a -6.1810 98a 0.2867 3.25
87a -6.1810 99a 0.3427 1.04
88a -6.0122 99a 0.3427 3.28
88a -6.0122 100a 0.5816 6.31
88a -6.0122 101a 0.5945 3.26

119 singlet∆E (eV): 5.91Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 6.01
85a -6.4299 98a 0.2867 11.32
85a -6.4299 99a 0.3427 2.85
85a -6.4299 103a 0.8157 1.02
86a -6.2813 99a 0.3427 5.45
87a -6.1810 99a 0.3427 2.22
89a -5.9167 100a 0.5816 1.57
90a -5.8173 101a 0.5945 2.93
90a -5.8173 103a 0.8157 2.63
91a -5.7243 102a 0.8128 1.57

120 singlet∆E (eV): 5.92Osc. strength : 5.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 99a 0.3427 1.01
85a -6.4299 98a 0.2867 19.09
85a -6.4299 99a 0.3427 1.49
86a -6.2813 99a 0.3427 2.36
88a -6.0122 101a 0.5945 3.25
89a -5.9167 100a 0.5816 1.58
89a -5.9167 101a 0.5945 4.38
89a -5.9167 103a 0.8157 5.79
90a -5.8173 100a 0.5816 2.65
90a -5.8173 102a 0.8128 2.01

121 singlet∆E (eV): 5.93Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 98a 0.2867 3.24
85a -6.4299 99a 0.3427 1.39
85a -6.4299 102a 0.8128 3.42
86a -6.2813 108a 1.1967 2.84
87a -6.1810 102a 0.8128 1.31
88a -6.0122 100a 0.5816 2.18
88a -6.0122 101a 0.5945 1.09
89a -5.9167 100a 0.5816 2.03
89a -5.9167 101a 0.5945 7.23
89a -5.9167 102a 0.8128 1.07

122 singlet∆E (eV): 5.93Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 1.72
87a -6.1810 98a 0.2867 1.6
87a -6.1810 106a 1.0988 1.45
88a -6.0122 100a 0.5816 3.07
89a -5.9167 100a 0.5816 3.88
89a -5.9167 103a 0.8157 4.15
92a -5.4196 104a 0.9518 4.62
92a -5.4196 107a 1.1477 1.17
92a -5.4196 110a 1.3719 2.49
93a -4.7271 111a 1.4390 3.23

123 singlet∆E (eV): 5.94Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 1.28
84a -6.8113 98a 0.2867 1.54
84a -6.8113 99a 0.3427 1.01
85a -6.4299 98a 0.2867 1.81
85a -6.4299 99a 0.3427 12.77
85a -6.4299 102a 0.8128 2.89
86a -6.2813 98a 0.2867 5.74
86a -6.2813 99a 0.3427 2.76
88a -6.0122 100a 0.5816 1.01
88a -6.0122 101a 0.5945 1.81

124 singlet∆E (eV): 5.94Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 98a 0.2867 9.35
86a -6.2813 100a 0.5816 1.43
86a -6.2813 103a 0.8157 1.38
86a -6.2813 106a 1.0988 1.31
87a -6.1810 99a 0.3427 11.06
87a -6.1810 106a 1.0988 2.39
87a -6.1810 108a 1.1967 1.22
87a -6.1810 109a 1.2969 1.21
87a -6.1810 112a 1.4793 1.57
88a -6.0122 100a 0.5816 6.15

125 singlet∆E (eV): 5.95Osc. strength : 4.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 1.36
85a -6.4299 99a 0.3427 1.85
87a -6.1810 98a 0.2867 4.27
87a -6.1810 99a 0.3427 10.49
87a -6.1810 102a 0.8128 1.04
87a -6.1810 106a 1.0988 9.86
87a -6.1810 108a 1.1967 3.8
87a -6.1810 112a 1.4793 1.94
88a -6.0122 100a 0.5816 1.24
88a -6.0122 109a 1.2969 1.97

126 singlet∆E (eV): 5.96Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 2.65
84a -6.8113 98a 0.2867 2.84
85a -6.4299 97a 0.2030 6.21
85a -6.4299 98a 0.2867 1.63
85a -6.4299 99a 0.3427 3.64
85a -6.4299 103a 0.8157 1.09
85a -6.4299 106a 1.0988 1.62
86a -6.2813 98a 0.2867 3.3
86a -6.2813 101a 0.5945 1.48
88a -6.0122 100a 0.5816 5.23

127 singlet∆E (eV): 5.96Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 97a 0.2030 1.13
85a -6.4299 102a 0.8128 2.81
86a -6.2813 99a 0.3427 2.01
88a -6.0122 100a 0.5816 1.14
88a -6.0122 108a 1.1967 1.56
89a -5.9167 103a 0.8157 1.49
90a -5.8173 103a 0.8157 5.33
90a -5.8173 106a 1.0988 1.68
91a -5.7243 108a 1.1967 2.25
92a -5.4196 104a 0.9518 1.97

128 singlet∆E (eV): 5.98Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 99a 0.3427 1.66
85a -6.4299 108a 1.1967 3.8
86a -6.2813 97a 0.2030 1.56
86a -6.2813 99a 0.3427 2.55
86a -6.2813 102a 0.8128 5.52
86a -6.2813 103a 0.8157 1.76
86a -6.2813 108a 1.1967 3.1
86a -6.2813 112a 1.4793 1.08
87a -6.1810 99a 0.3427 1.5
87a -6.1810 108a 1.1967 2.15

129 singlet∆E (eV): 5.98Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 2.15
84a -6.8113 99a 0.3427 1.03
85a -6.4299 98a 0.2867 3.31
86a -6.2813 97a 0.2030 1.68
86a -6.2813 99a 0.3427 1.66
88a -6.0122 103a 0.8157 4.65
89a -5.9167 102a 0.8128 1.07
90a -5.8173 100a 0.5816 2.08
90a -5.8173 103a 0.8157 3.57
91a -5.7243 106a 1.0988 10.68

130 singlet∆E (eV): 6.00Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 98a 0.2867 1.3
85a -6.4299 102a 0.8128 1.32
88a -6.0122 100a 0.5816 8.29
89a -5.9167 100a 0.5816 1.08
89a -5.9167 101a 0.5945 4.24
89a -5.9167 102a 0.8128 4.81
89a -5.9167 103a 0.8157 16.56
90a -5.8173 101a 0.5945 2.19
90a -5.8173 104a 0.9518 1.23
90a -5.8173 109a 1.2969 1.1

131 singlet∆E (eV): 6.01Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 98a 0.2867 1.31
86a -6.2813 99a 0.3427 1.02
88a -6.0122 100a 0.5816 1.54
90a -5.8173 103a 0.8157 3.49
91a -5.7243 106a 1.0988 1.66
92a -5.4196 107a 1.1477 1.83
92a -5.4196 108a 1.1967 2.94
93a -4.7271 109a 1.2969 2.97
93a -4.7271 110a 1.3719 2.42
93a -4.7271 111a 1.4390 2.75

132 singlet∆E (eV): 6.01Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 99a 0.3427 1.01
84a -6.8113 97a 0.2030 2.93
84a -6.8113 98a 0.2867 2.11
85a -6.4299 97a 0.2030 3.17
85a -6.4299 99a 0.3427 4.55
86a -6.2813 98a 0.2867 1.19
86a -6.2813 99a 0.3427 1.4
88a -6.0122 100a 0.5816 4.99
89a -5.9167 101a 0.5945 1.98
89a -5.9167 102a 0.8128 3.94

133 singlet∆E (eV): 6.03Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 1.11
85a -6.4299 97a 0.2030 2.3
85a -6.4299 99a 0.3427 14.12
86a -6.2813 99a 0.3427 1.03
86a -6.2813 102a 0.8128 1.27
88a -6.0122 102a 0.8128 3.42
88a -6.0122 103a 0.8157 1.77
88a -6.0122 106a 1.0988 1.29
90a -5.8173 102a 0.8128 1.39
90a -5.8173 106a 1.0988 3.96

134 singlet∆E (eV): 6.03Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 102a 0.8128 2.13
85a -6.4299 103a 0.8157 1.21
88a -6.0122 106a 1.0988 2.27
89a -5.9167 103a 0.8157 1.09
90a -5.8173 102a 0.8128 1.75
90a -5.8173 104a 0.9518 2.09
90a -5.8173 106a 1.0988 4.33
91a -5.7243 104a 0.9518 2.8
91a -5.7243 108a 1.1967 1.15
92a -5.4196 107a 1.1477 10.09

135 singlet∆E (eV): 6.04Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 99a 0.3427 1.58
88a -6.0122 101a 0.5945 1.51
90a -5.8173 102a 0.8128 1.04
90a -5.8173 104a 0.9518 1.36
90a -5.8173 106a 1.0988 2.69
91a -5.7243 104a 0.9518 1.7
92a -5.4196 107a 1.1477 7.38
92a -5.4196 108a 1.1967 2.75
93a -4.7271 115a 1.8619 1.61
94a -4.7148 110a 1.3719 1.16

136 singlet∆E (eV): 6.05Osc. strength : 8.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 98a 0.2867 4.97
85a -6.4299 108a 1.1967 1.01
86a -6.2813 98a 0.2867 3.98
86a -6.2813 99a 0.3427 4.52
86a -6.2813 102a 0.8128 1.09
87a -6.1810 98a 0.2867 3.41
87a -6.1810 99a 0.3427 3.04
88a -6.0122 100a 0.5816 4.46
88a -6.0122 101a 0.5945 35.54
88a -6.0122 102a 0.8128 3.21

137 singlet∆E (eV): 6.06Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 2.03
85a -6.4299 98a 0.2867 1.78
86a -6.2813 99a 0.3427 2.46
86a -6.2813 106a 1.0988 1.06
88a -6.0122 101a 0.5945 2.28
88a -6.0122 106a 1.0988 1.96
89a -5.9167 103a 0.8157 2.09
89a -5.9167 106a 1.0988 2.65
90a -5.8173 101a 0.5945 1.42
90a -5.8173 103a 0.8157 1.7

138 singlet∆E (eV): 6.07Osc. strength : 8.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 2.12
85a -6.4299 99a 0.3427 16.7
85a -6.4299 102a 0.8128 1.87
85a -6.4299 103a 0.8157 2.35
85a -6.4299 109a 1.2969 1.03
86a -6.2813 99a 0.3427 1.27
86a -6.2813 102a 0.8128 1.82
87a -6.1810 101a 0.5945 1.21
87a -6.1810 103a 0.8157 1.08
88a -6.0122 103a 0.8157 3.23

139 singlet∆E (eV): 6.08Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 99a 0.3427 2.09
88a -6.0122 102a 0.8128 1.96
89a -5.9167 103a 0.8157 2.88
91a -5.7243 104a 0.9518 9.95
91a -5.7243 106a 1.0988 2.45
91a -5.7243 107a 1.1477 1.1
92a -5.4196 107a 1.1477 4.77
92a -5.4196 110a 1.3719 1.37
94a -4.7148 110a 1.3719 1.46
94a -4.7148 111a 1.4390 4.24

140 singlet∆E (eV): 6.08Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 2.34
86a -6.2813 99a 0.3427 2.75
86a -6.2813 106a 1.0988 1.65
88a -6.0122 102a 0.8128 2.23
88a -6.0122 103a 0.8157 1.33
89a -5.9167 102a 0.8128 1.62
89a -5.9167 103a 0.8157 1.6
90a -5.8173 103a 0.8157 1.87
91a -5.7243 104a 0.9518 11.81
91a -5.7243 105a 1.0167 3.98

141 singlet∆E (eV): 6.10Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 99a 0.3427 1.14
91a -5.7243 104a 0.9518 1.09
91a -5.7243 106a 1.0988 1.67
92a -5.4196 107a 1.1477 2.31
92a -5.4196 109a 1.2969 4.51
92a -5.4196 110a 1.3719 1.1
92a -5.4196 112a 1.4793 1.07
93a -4.7271 115a 1.8619 2.05
93a -4.7271 116a 1.8790 5.96
95a -4.7072 115a 1.8619 6.37

142 singlet∆E (eV): 6.11Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 98a 0.2867 1.18
85a -6.4299 99a 0.3427 10.05
85a -6.4299 102a 0.8128 2.37
86a -6.2813 99a 0.3427 1.53
86a -6.2813 101a 0.5945 1.25
88a -6.0122 101a 0.5945 1.13
88a -6.0122 103a 0.8157 1.3
88a -6.0122 106a 1.0988 1.12
89a -5.9167 101a 0.5945 1.42
89a -5.9167 103a 0.8157 1.24

143 singlet∆E (eV): 6.12Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 97a 0.2030 1.34
85a -6.4299 106a 1.0988 6.38
85a -6.4299 108a 1.1967 1.47
86a -6.2813 98a 0.2867 1.22
86a -6.2813 102a 0.8128 2.74
86a -6.2813 109a 1.2969 1.17
87a -6.1810 106a 1.0988 1.2
88a -6.0122 102a 0.8128 6.44
88a -6.0122 106a 1.0988 3.89
88a -6.0122 109a 1.2969 1.35

144 singlet∆E (eV): 6.13Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 98a 0.2867 1.02
86a -6.2813 100a 0.5816 5.1
87a -6.1810 98a 0.2867 1.5
87a -6.1810 100a 0.5816 4.38
88a -6.0122 103a 0.8157 1.05
89a -5.9167 100a 0.5816 1.98
89a -5.9167 108a 1.1967 1.54
91a -5.7243 105a 1.0167 43.13
91a -5.7243 109a 1.2969 3.9
92a -5.4196 110a 1.3719 1.46

145 singlet∆E (eV): 6.14Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 98a 0.2867 4.02
86a -6.2813 99a 0.3427 4.28
86a -6.2813 105a 1.0167 1.31
87a -6.1810 98a 0.2867 3.03
87a -6.1810 99a 0.3427 1.88
87a -6.1810 100a 0.5816 32.71
87a -6.1810 101a 0.5945 7.74
87a -6.1810 103a 0.8157 1.63
88a -6.0122 98a 0.2867 1.91
88a -6.0122 102a 0.8128 2.87

146 singlet∆E (eV): 6.15Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 106a 1.0988 4.93
85a -6.4299 109a 1.2969 1.07
86a -6.2813 102a 0.8128 2.05
86a -6.2813 103a 0.8157 1.58
89a -5.9167 102a 0.8128 3.13
90a -5.8173 103a 0.8157 1.35
90a -5.8173 108a 1.1967 3.92
90a -5.8173 109a 1.2969 1.28
91a -5.7243 102a 0.8128 1.06
91a -5.7243 109a 1.2969 1.03

147 singlet∆E (eV): 6.16Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 98a 0.2867 1.7
85a -6.4299 102a 0.8128 2.6
85a -6.4299 103a 0.8157 1.39
86a -6.2813 98a 0.2867 2.22
87a -6.1810 100a 0.5816 2.55
87a -6.1810 101a 0.5945 3.44
88a -6.0122 102a 0.8128 2.52
88a -6.0122 103a 0.8157 7.73
88a -6.0122 105a 1.0167 1.05
89a -5.9167 105a 1.0167 1.49

148 singlet∆E (eV): 6.17Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 102a 0.8128 1.2
87a -6.1810 100a 0.5816 1.3
88a -6.0122 102a 0.8128 1.67
88a -6.0122 103a 0.8157 2.13
89a -5.9167 102a 0.8128 7.69
89a -5.9167 106a 1.0988 1.31
90a -5.8173 104a 0.9518 5.68
91a -5.7243 105a 1.0167 4.89
91a -5.7243 107a 1.1477 1.02
91a -5.7243 108a 1.1967 2.32

149 singlet∆E (eV): 6.18Osc. strength : 3.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 106a 1.0988 1.46
86a -6.2813 106a 1.0988 1.11
89a -5.9167 102a 0.8128 1.07
90a -5.8173 104a 0.9518 8.2
90a -5.8173 105a 1.0167 3.54
90a -5.8173 106a 1.0988 1.37
90a -5.8173 108a 1.1967 1.71
92a -5.4196 110a 1.3719 3.72
92a -5.4196 113a 1.5742 1.08
93a -4.7271 114a 1.7245 1.36

150 singlet∆E (eV): 6.18Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 103a 0.8157 1.08
86a -6.2813 99a 0.3427 1.44
86a -6.2813 100a 0.5816 5.26
86a -6.2813 101a 0.5945 8.23
86a -6.2813 106a 1.0988 1.9
87a -6.1810 98a 0.2867 3.43
87a -6.1810 99a 0.3427 1.68
87a -6.1810 100a 0.5816 2.21
87a -6.1810 101a 0.5945 22.18
88a -6.0122 103a 0.8157 2.84

151 singlet∆E (eV): 6.19Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 102a 0.8128 5.38
85a -6.4299 103a 0.8157 1.13
85a -6.4299 106a 1.0988 2.16
86a -6.2813 100a 0.5816 1.95
86a -6.2813 103a 0.8157 1.36
88a -6.0122 100a 0.5816 1.01
88a -6.0122 103a 0.8157 1.49
88a -6.0122 106a 1.0988 3.75
89a -5.9167 106a 1.0988 1.87
90a -5.8173 104a 0.9518 8.31

152 singlet∆E (eV): 6.20Osc. strength : 2.51E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 102a 0.8128 1.27
85a -6.4299 106a 1.0988 1.4
86a -6.2813 103a 0.8157 1.18
88a -6.0122 103a 0.8157 1.91
89a -5.9167 106a 1.0988 1.6
90a -5.8173 104a 0.9518 3.89
91a -5.7243 109a 1.2969 2.71
93a -4.7271 114a 1.7245 2.13
93a -4.7271 117a 2.0120 7.24
93a -4.7271 120a 2.4121 1.47

153 singlet∆E (eV): 6.20Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.0122 106a 1.0988 1
90a -5.8173 104a 0.9518 2.9
90a -5.8173 105a 1.0167 3.4
90a -5.8173 106a 1.0988 1.06
92a -5.4196 109a 1.2969 1.69
92a -5.4196 110a 1.3719 4.32
93a -4.7271 114a 1.7245 8.92
93a -4.7271 115a 1.8619 1.21
93a -4.7271 117a 2.0120 10.35
93a -4.7271 118a 2.1473 5.26

154 singlet∆E (eV): 6.20Osc. strength : 8.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 99a 0.3427 1.16
85a -6.4299 102a 0.8128 1.11
85a -6.4299 103a 0.8157 3.19
86a -6.2813 100a 0.5816 1.16
87a -6.1810 100a 0.5816 7.12
87a -6.1810 101a 0.5945 7.09
88a -6.0122 103a 0.8157 3.37
88a -6.0122 104a 0.9518 3.67
89a -5.9167 102a 0.8128 1.18
89a -5.9167 105a 1.0167 1.52

155 singlet∆E (eV): 6.21Osc. strength : 2.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.46
86a -6.2813 103a 0.8157 1.15
87a -6.1810 101a 0.5945 2.67
88a -6.0122 102a 0.8128 1.33
88a -6.0122 103a 0.8157 4.84
88a -6.0122 104a 0.9518 1.75
89a -5.9167 102a 0.8128 2.97
89a -5.9167 105a 1.0167 1.53
89a -5.9167 106a 1.0988 2.15
90a -5.8173 103a 0.8157 1.55

156 singlet∆E (eV): 6.22Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.23
85a -6.4299 103a 0.8157 1.44
85a -6.4299 106a 1.0988 1.74
86a -6.2813 106a 1.0988 2.28
86a -6.2813 108a 1.1967 1.01
89a -5.9167 102a 0.8128 1.73
89a -5.9167 108a 1.1967 1.9
90a -5.8173 104a 0.9518 1.75
90a -5.8173 108a 1.1967 1.45
91a -5.7243 106a 1.0988 1.4

157 singlet∆E (eV): 6.23Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 100a 0.5816 1.77
86a -6.2813 102a 0.8128 1.5
88a -6.0122 106a 1.0988 1.29
89a -5.9167 102a 0.8128 2.93
89a -5.9167 103a 0.8157 2.31
89a -5.9167 104a 0.9518 1.69
89a -5.9167 105a 1.0167 2.29
90a -5.8173 104a 0.9518 5.65
90a -5.8173 105a 1.0167 1.15
90a -5.8173 108a 1.1967 3.12

158 singlet∆E (eV): 6.23Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 2.17
86a -6.2813 100a 0.5816 25.43
87a -6.1810 100a 0.5816 5.16
87a -6.1810 101a 0.5945 5.06
87a -6.1810 103a 0.8157 1.53
87a -6.1810 105a 1.0167 1.17
87a -6.1810 107a 1.1477 1.04
88a -6.0122 100a 0.5816 1.49
88a -6.0122 107a 1.1477 1.22
89a -5.9167 106a 1.0988 1.35

159 singlet∆E (eV): 6.23Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 100a 0.5816 1.99
89a -5.9167 104a 0.9518 1.33
89a -5.9167 106a 1.0988 1.37
90a -5.8173 105a 1.0167 12.31
91a -5.7243 104a 0.9518 1.06
91a -5.7243 105a 1.0167 1.08
91a -5.7243 107a 1.1477 1.57
91a -5.7243 108a 1.1967 1.59
92a -5.4196 110a 1.3719 1.83
92a -5.4196 111a 1.4390 1.29

160 singlet∆E (eV): 6.25Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 98a 0.2867 2.04
83a -6.8437 99a 0.3427 1.06
85a -6.4299 102a 0.8128 1.15
86a -6.2813 100a 0.5816 3.7
86a -6.2813 101a 0.5945 17.01
87a -6.1810 101a 0.5945 11.08
87a -6.1810 103a 0.8157 1.74
88a -6.0122 104a 0.9518 1.41
89a -5.9167 104a 0.9518 2.65
89a -5.9167 105a 1.0167 1.5

161 singlet∆E (eV): 6.25Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 98a 0.2867 1.55
84a -6.8113 99a 0.3427 1.21
85a -6.4299 98a 0.2867 1.15
86a -6.2813 100a 0.5816 9.37
86a -6.2813 101a 0.5945 6.48
87a -6.1810 101a 0.5945 1.21
88a -6.0122 100a 0.5816 1.22
88a -6.0122 103a 0.8157 2.02
88a -6.0122 107a 1.1477 2.29
89a -5.9167 103a 0.8157 2.37

162 singlet∆E (eV): 6.26Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 101a 0.5945 11.84
87a -6.1810 101a 0.5945 4.24
87a -6.1810 102a 0.8128 1.14
87a -6.1810 103a 0.8157 2.36
89a -5.9167 104a 0.9518 1.02
89a -5.9167 105a 1.0167 1.57
90a -5.8173 104a 0.9518 2.91
91a -5.7243 101a 0.5945 1.09
91a -5.7243 104a 0.9518 1.55
91a -5.7243 107a 1.1477 17.01

163 singlet∆E (eV): 6.27Osc. strength : 3.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 2.35
84a -6.8113 99a 0.3427 1.33
85a -6.4299 103a 0.8157 3.6
85a -6.4299 106a 1.0988 2.54
86a -6.2813 101a 0.5945 6.22
86a -6.2813 102a 0.8128 1.16
88a -6.0122 104a 0.9518 2.16
89a -5.9167 102a 0.8128 1.21
89a -5.9167 103a 0.8157 2.82
89a -5.9167 104a 0.9518 11.63

164 singlet∆E (eV): 6.28Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 98a 0.2867 2.82
84a -6.8113 98a 0.2867 1.65
86a -6.2813 100a 0.5816 2.06
86a -6.2813 101a 0.5945 2.1
89a -5.9167 102a 0.8128 1.05
89a -5.9167 104a 0.9518 4.37
89a -5.9167 105a 1.0167 3.76
89a -5.9167 106a 1.0988 1.5
89a -5.9167 108a 1.1967 1.09
90a -5.8173 106a 1.0988 1.08

165 singlet∆E (eV): 6.29Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 97a 0.2030 3.71
83a -6.8437 98a 0.2867 29.08
83a -6.8437 99a 0.3427 8.35
83a -6.8437 100a 0.5816 3.33
83a -6.8437 101a 0.5945 5.41
84a -6.8113 98a 0.2867 3.16
84a -6.8113 99a 0.3427 1.13
86a -6.2813 100a 0.5816 1.67
87a -6.1810 100a 0.5816 1.96
87a -6.1810 103a 0.8157 3.61

166 singlet∆E (eV): 6.30Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 97a 0.2030 14.86
83a -6.8437 98a 0.2867 3.41
84a -6.8113 97a 0.2030 10.81
84a -6.8113 98a 0.2867 10.79
84a -6.8113 99a 0.3427 11.76
85a -6.4299 99a 0.3427 2.31
88a -6.0122 103a 0.8157 1.97
89a -5.9167 104a 0.9518 1.05
89a -5.9167 105a 1.0167 3.78
89a -5.9167 107a 1.1477 1.09

167 singlet∆E (eV): 6.30Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 98a 0.2867 2.01
86a -6.2813 103a 0.8157 1.13
86a -6.2813 106a 1.0988 1.98
89a -5.9167 104a 0.9518 1.98
89a -5.9167 105a 1.0167 13.92
89a -5.9167 106a 1.0988 7.19
89a -5.9167 108a 1.1967 1.83
90a -5.8173 104a 0.9518 2
90a -5.8173 105a 1.0167 3.45
90a -5.8173 106a 1.0988 3.27

168 singlet∆E (eV): 6.31Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 97a 0.2030 6.35
83a -6.8437 98a 0.2867 1.61
83a -6.8437 99a 0.3427 2.13
84a -6.8113 97a 0.2030 2.02
84a -6.8113 99a 0.3427 5.64
87a -6.1810 101a 0.5945 1.03
87a -6.1810 102a 0.8128 2.34
87a -6.1810 103a 0.8157 7.82
88a -6.0122 105a 1.0167 3.6
89a -5.9167 106a 1.0988 1.22

169 singlet∆E (eV): 6.32Osc. strength : 7.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 98a 0.2867 2.49
84a -6.8113 99a 0.3427 1.7
86a -6.2813 100a 0.5816 1.91
87a -6.1810 102a 0.8128 4.8
87a -6.1810 103a 0.8157 12.07
89a -5.9167 102a 0.8128 1.09
89a -5.9167 104a 0.9518 1.74
89a -5.9167 105a 1.0167 2.51
90a -5.8173 105a 1.0167 1.1
90a -5.8173 107a 1.1477 1.26

170 singlet∆E (eV): 6.33Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 98a 0.2867 1.23
85a -6.4299 101a 0.5945 2
86a -6.2813 103a 0.8157 1.78
87a -6.1810 102a 0.8128 1.84
87a -6.1810 103a 0.8157 5.25
89a -5.9167 106a 1.0988 6.87
90a -5.8173 107a 1.1477 5.3
91a -5.7243 109a 1.2969 1.53
92a -5.4196 111a 1.4390 1.66
92a -5.4196 112a 1.4793 1.34

171 singlet∆E (eV): 6.33Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8173 108a 1.1967 1.11
92a -5.4196 111a 1.4390 1.95
93a -4.7271 113a 1.5742 1.8
93a -4.7271 115a 1.8619 10.4
93a -4.7271 117a 2.0120 15.79
93a -4.7271 118a 2.1473 27.29
93a -4.7271 120a 2.4121 3.76
93a -4.7271 122a 2.5786 1.92
93a -4.7271 123a 2.6533 3.36
93a -4.7271 128a 2.9906 1.85

172 singlet∆E (eV): 6.34Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 97a 0.2030 1.57
89a -5.9167 101a 0.5945 2.26
89a -5.9167 102a 0.8128 3.39
89a -5.9167 104a 0.9518 3.55
89a -5.9167 105a 1.0167 13.45
89a -5.9167 106a 1.0988 4.82
89a -5.9167 107a 1.1477 8.48
90a -5.8173 104a 0.9518 1.46
90a -5.8173 105a 1.0167 1.46
90a -5.8173 108a 1.1967 5.67

173 singlet∆E (eV): 6.34Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 102a 0.8128 2.77
87a -6.1810 103a 0.8157 4.43
89a -5.9167 104a 0.9518 1.47
89a -5.9167 108a 1.1967 1.98
90a -5.8173 105a 1.0167 2.33
90a -5.8173 106a 1.0988 1.09
90a -5.8173 107a 1.1477 13.37
91a -5.7243 110a 1.3719 1.14
92a -5.4196 108a 1.1967 1.11
92a -5.4196 110a 1.3719 1.22

174 singlet∆E (eV): 6.36Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 4.66
84a -6.8113 99a 0.3427 1.77
85a -6.4299 101a 0.5945 5.68
85a -6.4299 102a 0.8128 1.58
85a -6.4299 103a 0.8157 1
86a -6.2813 100a 0.5816 4.81
86a -6.2813 101a 0.5945 1.77
87a -6.1810 102a 0.8128 1.78
87a -6.1810 103a 0.8157 4.13
88a -6.0122 103a 0.8157 1.94

175 singlet∆E (eV): 6.36Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.27
85a -6.4299 100a 0.5816 12.94
85a -6.4299 101a 0.5945 3.56
86a -6.2813 103a 0.8157 1.34
87a -6.1810 100a 0.5816 1.53
87a -6.1810 103a 0.8157 1.89
88a -6.0122 102a 0.8128 1.41
88a -6.0122 105a 1.0167 3.81
88a -6.0122 106a 1.0988 1.48
89a -5.9167 104a 0.9518 1.06

176 singlet∆E (eV): 6.37Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -6.8437 98a 0.2867 4.11
84a -6.8113 98a 0.2867 1.33
84a -6.8113 99a 0.3427 4.47
85a -6.4299 100a 0.5816 6.36
85a -6.4299 101a 0.5945 2.42
85a -6.4299 106a 1.0988 1.12
86a -6.2813 100a 0.5816 1.14
88a -6.0122 103a 0.8157 1.93
88a -6.0122 104a 0.9518 4.79
88a -6.0122 105a 1.0167 5.95

177 singlet∆E (eV): 6.37Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 100a 0.5816 18.36
85a -6.4299 101a 0.5945 7.52
85a -6.4299 102a 0.8128 1.07
85a -6.4299 103a 0.8157 2.33
86a -6.2813 100a 0.5816 2.75
86a -6.2813 103a 0.8157 2.26
87a -6.1810 102a 0.8128 1.37
87a -6.1810 103a 0.8157 3.59
88a -6.0122 104a 0.9518 1.89
88a -6.0122 105a 1.0167 6.38

178 singlet∆E (eV): 6.38Osc. strength : 7.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.64
84a -6.8113 99a 0.3427 1.42
85a -6.4299 101a 0.5945 3.32
86a -6.2813 101a 0.5945 2.91
89a -5.9167 105a 1.0167 2.72
89a -5.9167 108a 1.1967 1.16
90a -5.8173 104a 0.9518 1.59
90a -5.8173 106a 1.0988 1.53
90a -5.8173 107a 1.1477 3.24
90a -5.8173 108a 1.1967 2.84

179 singlet∆E (eV): 6.39Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 100a 0.5816 2.81
85a -6.4299 101a 0.5945 3.92
86a -6.2813 103a 0.8157 1.94
89a -5.9167 104a 0.9518 2.6
90a -5.8173 104a 0.9518 1.28
90a -5.8173 107a 1.1477 4.53
90a -5.8173 109a 1.2969 1.46
91a -5.7243 108a 1.1967 2.63
92a -5.4196 113a 1.5742 1.98
93a -4.7271 116a 1.8790 7.65

180 singlet∆E (eV): 6.40Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 103a 0.8157 1.64
89a -5.9167 107a 1.1477 12.02
89a -5.9167 108a 1.1967 9.74
89a -5.9167 109a 1.2969 1.26
89a -5.9167 110a 1.3719 2.3
90a -5.8173 104a 0.9518 1.11
90a -5.8173 107a 1.1477 2.84
90a -5.8173 109a 1.2969 3.09
91a -5.7243 108a 1.1967 3.82
91a -5.7243 109a 1.2969 1.85

181 singlet∆E (eV): 6.41Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.1810 103a 0.8157 1.22
89a -5.9167 107a 1.1477 1.32
89a -5.9167 108a 1.1967 1.21
90a -5.8173 107a 1.1477 3.24
91a -5.7243 108a 1.1967 1.05
92a -5.4196 113a 1.5742 2.16
93a -4.7271 117a 2.0120 2.44
93a -4.7271 118a 2.1473 1.75
93a -4.7271 119a 2.2736 4.51
94a -4.7148 115a 1.8619 7.52

182 singlet∆E (eV): 6.41Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 2.61
84a -6.8113 99a 0.3427 1.89
85a -6.4299 98a 0.2867 1.58
85a -6.4299 101a 0.5945 2.61
85a -6.4299 103a 0.8157 2.5
86a -6.2813 101a 0.5945 1.18
86a -6.2813 102a 0.8128 5.28
86a -6.2813 103a 0.8157 3.56
87a -6.1810 100a 0.5816 1.44
87a -6.1810 101a 0.5945 1

183 singlet∆E (eV): 6.42Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 99a 0.3427 2.1
85a -6.4299 98a 0.2867 1.3
85a -6.4299 99a 0.3427 1.02
85a -6.4299 100a 0.5816 1.52
85a -6.4299 101a 0.5945 4.35
85a -6.4299 103a 0.8157 1.43
86a -6.2813 101a 0.5945 5.61
86a -6.2813 102a 0.8128 2.4
86a -6.2813 103a 0.8157 15.54
87a -6.1810 101a 0.5945 1.12

184 singlet∆E (eV): 6.42Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 100a 0.5816 4.97
85a -6.4299 103a 0.8157 3.33
86a -6.2813 102a 0.8128 1.38
87a -6.1810 102a 0.8128 1.04
88a -6.0122 104a 0.9518 3.63
88a -6.0122 105a 1.0167 8.03
88a -6.0122 107a 1.1477 1.1
93a -4.7271 115a 1.8619 2.48
93a -4.7271 118a 2.1473 17.17
93a -4.7271 120a 2.4121 2.89

185 singlet∆E (eV): 6.43Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 100a 0.5816 5.43
85a -6.4299 103a 0.8157 2.16
86a -6.2813 104a 0.9518 1.29
87a -6.1810 104a 0.9518 1.48
87a -6.1810 105a 1.0167 1.27
88a -6.0122 105a 1.0167 15.03
88a -6.0122 107a 1.1477 1.29
89a -5.9167 104a 0.9518 4.62
89a -5.9167 106a 1.0988 3.5
89a -5.9167 107a 1.1477 1.1

186 singlet∆E (eV): 6.44Osc. strength : 6.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 101a 0.5945 4.83
86a -6.2813 100a 0.5816 1.68
86a -6.2813 103a 0.8157 1.23
86a -6.2813 105a 1.0167 1.59
88a -6.0122 104a 0.9518 4.85
89a -5.9167 105a 1.0167 1.35
90a -5.8173 106a 1.0988 2.55
90a -5.8173 107a 1.1477 8.05
90a -5.8173 109a 1.2969 4.43
91a -5.7243 108a 1.1967 1.67

187 singlet∆E (eV): 6.44Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 101a 0.5945 3.82
86a -6.2813 100a 0.5816 1.53
86a -6.2813 103a 0.8157 1.12
87a -6.1810 103a 0.8157 1.87
87a -6.1810 105a 1.0167 1.25
88a -6.0122 104a 0.9518 5.91
88a -6.0122 106a 1.0988 1.31
88a -6.0122 107a 1.1477 1.01
89a -5.9167 107a 1.1477 1.01
89a -5.9167 109a 1.2969 1.21

188 singlet∆E (eV): 6.45Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.2813 101a 0.5945 1.02
88a -6.0122 104a 0.9518 1.2
88a -6.0122 106a 1.0988 2.41
88a -6.0122 107a 1.1477 2.15
88a -6.0122 109a 1.2969 1.46
88a -6.0122 110a 1.3719 1.02
89a -5.9167 104a 0.9518 1.36
89a -5.9167 105a 1.0167 3.62
89a -5.9167 106a 1.0988 11.41
89a -5.9167 107a 1.1477 12.03

189 singlet∆E (eV): 6.45Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 100a 0.5816 8.4
85a -6.4299 101a 0.5945 3.99
85a -6.4299 103a 0.8157 1.04
85a -6.4299 107a 1.1477 2.14
86a -6.2813 102a 0.8128 9.33
86a -6.2813 103a 0.8157 9.12
86a -6.2813 107a 1.1477 1.07
87a -6.1810 102a 0.8128 1.21
88a -6.0122 105a 1.0167 2.82
88a -6.0122 106a 1.0988 2.03

190 singlet∆E (eV): 6.47Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 2.19
84a -6.8113 99a 0.3427 1.13
85a -6.4299 100a 0.5816 3.32
85a -6.4299 101a 0.5945 8.89
85a -6.4299 106a 1.0988 1.5
86a -6.2813 103a 0.8157 1.33
88a -6.0122 108a 1.1967 1.82
89a -5.9167 109a 1.2969 1.16
90a -5.8173 110a 1.3719 1.07
91a -5.7243 112a 1.4793 5.03

191 singlet∆E (eV): 6.47Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.89
84a -6.8113 99a 0.3427 2.07
85a -6.4299 101a 0.5945 2.12
89a -5.9167 107a 1.1477 6.02
89a -5.9167 108a 1.1967 17.97
90a -5.8173 107a 1.1477 2.95
90a -5.8173 109a 1.2969 13.78
90a -5.8173 112a 1.4793 1.02
91a -5.7243 112a 1.4793 11.29
91a -5.7243 113a 1.5742 1.53

192 singlet∆E (eV): 6.47Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.4299 100a 0.5816 1.32
85a -6.4299 101a 0.5945 1.44
85a -6.4299 103a 0.8157 2.83
85a -6.4299 106a 1.0988 2
86a -6.2813 102a 0.8128 1.47
87a -6.1810 102a 0.8128 2.26
87a -6.1810 105a 1.0167 2.19
87a -6.1810 106a 1.0988 1.4
87a -6.1810 108a 1.1967 1.12
88a -6.0122 102a 0.8128 1.1

193 singlet∆E (eV): 6.48Osc. strength : 5.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.83
84a -6.8113 99a 0.3427 1.52
85a -6.4299 98a 0.2867 1.07
85a -6.4299 100a 0.5816 1.52
85a -6.4299 101a 0.5945 9.31
85a -6.4299 102a 0.8128 1.47
85a -6.4299 106a 1.0988 2.16
86a -6.2813 102a 0.8128 3.62
87a -6.1810 102a 0.8128 1.71
88a -6.0122 105a 1.0167 2.17

194 singlet∆E (eV): 6.50Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 5.13
84a -6.8113 99a 0.3427 2.89
85a -6.4299 100a 0.5816 5.5
85a -6.4299 102a 0.8128 3.92
85a -6.4299 103a 0.8157 1.1
88a -6.0122 106a 1.0988 2.25
88a -6.0122 108a 1.1967 3.16
88a -6.0122 109a 1.2969 1.99
89a -5.9167 108a 1.1967 2.04
89a -5.9167 109a 1.2969 1.9

195 singlet∆E (eV): 6.50Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.6
85a -6.4299 101a 0.5945 6.06
86a -6.2813 103a 0.8157 2.67
88a -6.0122 104a 0.9518 2.28
88a -6.0122 105a 1.0167 2.96
88a -6.0122 108a 1.1967 1.41
89a -5.9167 105a 1.0167 2.13
89a -5.9167 107a 1.1477 8.92
89a -5.9167 108a 1.1967 1.9
89a -5.9167 109a 1.2969 15.63

196 singlet∆E (eV): 6.51Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 99a 0.3427 1.01
84a -6.8113 101a 0.5945 1.48
85a -6.4299 100a 0.5816 1.46
85a -6.4299 103a 0.8157 1.13
86a -6.2813 105a 1.0167 1.13
86a -6.2813 107a 1.1477 1.71
87a -6.1810 100a 0.5816 1.19
87a -6.1810 105a 1.0167 2.05
88a -6.0122 103a 0.8157 2.93
88a -6.0122 107a 1.1477 43.87

197 singlet∆E (eV): 6.52Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.65
85a -6.4299 100a 0.5816 1.08
85a -6.4299 102a 0.8128 1.2
85a -6.4299 103a 0.8157 1.16
88a -6.0122 107a 1.1477 3.33
89a -5.9167 108a 1.1967 2.27
89a -5.9167 110a 1.3719 1.25
90a -5.8173 110a 1.3719 3.35
90a -5.8173 111a 1.4390 7.88
90a -5.8173 112a 1.4793 2.72

198 singlet∆E (eV): 6.53Osc. strength : 3.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.34
85a -6.4299 102a 0.8128 1.46
85a -6.4299 103a 0.8157 1.23
86a -6.2813 104a 0.9518 4.35
87a -6.1810 103a 0.8157 1.09
87a -6.1810 105a 1.0167 3.9
88a -6.0122 107a 1.1477 1.45
88a -6.0122 111a 1.4390 1.79
89a -5.9167 107a 1.1477 1.57
89a -5.9167 109a 1.2969 2.15

199 singlet∆E (eV): 6.53Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.45
85a -6.4299 102a 0.8128 2.9
85a -6.4299 103a 0.8157 6.34
89a -5.9167 104a 0.9518 1.25
89a -5.9167 108a 1.1967 1.49
90a -5.8173 110a 1.3719 4.01
90a -5.8173 112a 1.4793 1.57
91a -5.7243 111a 1.4390 1.76
92a -5.4196 113a 1.5742 2.72
92a -5.4196 114a 1.7245 1.1

200 singlet∆E (eV): 6.54Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.8113 98a 0.2867 1.23
85a -6.4299 102a 0.8128 3.66
85a -6.4299 103a 0.8157 2.62
86a -6.2813 102a 0.8128 1.6
86a -6.2813 106a 1.0988 1.99
87a -6.1810 104a 0.9518 1.71
87a -6.1810 105a 1.0167 5.92
87a -6.1810 106a 1.0988 2.66
89a -5.9167 108a 1.1967 2.45
89a -5.9167 109a 1.2969 6.59

Final results

Total Energy -1852.27808158 Eh
Final Single Point Energy -1852.19565528
CPCM Dielectric -0.89375691 Eh
Nuclear Repulsion 2400.2270828 Eh

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