GENERAL INFO

Title: /Principal_dataset/3i 3i-f-anion_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328722
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H8N6O2S3
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 C21 1.750867
S2 C19 1.749876
H3 C11 1.081179
N4 C22 1.370763
N4 H27 1.020012
N4 H26 1.007736
N5 H28 1.026700
N5 C16 1.358987
N5 H29 1.007269
O6 C25 1.280980
O7 C15 1.284089
C8 H30 1.095581
C8 C14 1.514012
C8 C24 1.516038
C8 C12 1.504996
C9 C10 1.418750
C9 C11 1.363651
C9 H31 1.083937
C10 H32 1.083167
C10 C12 1.366567
C11 S13 1.710634
C12 S13 1.719128
C14 C15 1.420354
C14 C16 1.395480
C15 N17 1.357610
C16 N18 1.345764
N17 C19 1.337841
N18 C19 1.341862
N20 C22 1.342278
N20 C21 1.342885
C21 N23 1.336019
C22 C24 1.396650
N23 C25 1.359953
C24 C25 1.420944

Solvation input

CPCM Dielectric -0.89104361Eh

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 -2172.99319600 Eh
Nuclear Repulsion 2450.96671698 Eh
Electronic Energy -4623.95991298 Eh
One Electron Energy -7954.40229532 Eh
Two Electron Energy 3330.44238233 Eh
Potential Energy -4338.59618154 Eh
Kinetic Energy 2165.60298554 Eh
Virial Ratio 2.00341254

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-4

Dipole moment

NUC ELEC TOTAL
x 6.00183 -3.30774 2.69408
y -0.18861 0.99782 0.80921
z 8.81946 -0.84398 7.97548
μ [Debye] 21.49604

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 -79.857161 0.00 0 0.0000
1 singlet -79.715967 3.84 30988 322.706 8.92E-03 2.56E-01 -7.19E-02 -1.53E-01 3.07E-01
2 singlet -79.710555 3.99 32176 310.793 4.16E-02 5.67E-01 -2.89E-01 -1.44E-01 6.52E-01
3 singlet -79.705560 4.13 33272 300.553 8.68E-02 -1.20E-01 1.57E-02 -9.18E-01 9.26E-01
4 singlet -79.702973 4.20 33840 295.510 3.79E-02 -1.38E-01 -5.53E-01 2.07E-01 6.07E-01
5 singlet -79.702866 4.20 33864 295.306 4.40E-02 2.47E-01 5.90E-01 1.34E-01 6.54E-01
6 singlet -79.701605 4.23 34140 292.911 1.07E-02 -3.05E-01 9.27E-02 4.60E-02 3.22E-01
7 singlet -79.701454 4.24 34173 292.628 2.53E-02 8.85E-02 -1.74E-01 -4.53E-01 4.94E-01
8 singlet -79.700688 4.26 34342 291.195 4.79E-03 -7.66E-02 1.84E-01 7.75E-02 2.14E-01
9 singlet -79.698542 4.32 34813 287.255 5.17E-01 2.12 -4.54E-01 -4.26E-01 2.21
10 singlet -79.695414 4.40 35499 281.700 3.25E-03 2.05E-03 -1.32E-01 1.13E-01 1.73E-01
11 singlet -79.694991 4.41 35592 280.966 1.59E-01 1.03 -4.81E-01 -4.16E-01 1.21
12 singlet -79.693548 4.45 35909 278.488 6.11E-03 1.28E-01 -1.16E-01 1.61E-01 2.36E-01
13 singlet -79.691460 4.51 36367 274.978 4.91E-02 4.11E-01 -5.17E-02 -5.22E-01 6.66E-01
14 singlet -79.690719 4.53 36530 273.754 6.33E-02 1.62E-01 2.97E-02 7.37E-01 7.55E-01
15 singlet -79.688397 4.59 37039 269.987 6.90E-02 -4.01E-01 -1.14E-02 -6.72E-01 7.83E-01
16 singlet -79.687750 4.61 37181 268.956 1.02E-01 9.58E-02 1.07E-01 9.42E-01 9.53E-01
17 singlet -79.686754 4.64 37400 267.383 2.85E-03 1.26E-01 -5.67E-02 -7.62E-02 1.58E-01
18 singlet -79.685900 4.66 37587 266.051 2.09E-02 -1.72E-01 -3.88E-01 4.90E-02 4.28E-01
19 singlet -79.685425 4.67 37692 265.314 1.12E-02 -9.09E-02 -2.50E-01 -1.66E-01 3.13E-01
20 singlet -79.683531 4.72 38107 262.421 3.24E-02 6.21E-03 4.39E-01 -2.94E-01 5.29E-01
21 singlet -79.681092 4.79 38642 258.785 3.12E-02 -1.56E-01 -4.18E-01 2.58E-01 5.16E-01
22 singlet -79.680422 4.81 38790 257.804 2.88E-03 1.13E-01 1.03E-01 2.85E-02 1.56E-01
23 singlet -79.680192 4.82 38840 257.469 1.97E-02 -2.54E-01 -3.14E-01 -6.38E-02 4.09E-01
24 singlet -79.679118 4.84 39076 255.916 2.45E-02 -1.54E-01 -7.61E-02 -4.21E-01 4.55E-01
25 singlet -79.678861 4.85 39132 255.547 5.02E-03 -1.56E-01 7.06E-02 1.13E-01 2.05E-01
26 singlet -79.678630 4.86 39183 255.217 3.60E-03 -1.70E-01 -3.22E-02 -1.61E-02 1.73E-01
27 singlet -79.677511 4.89 39428 253.628 9.53E-03 -2.56E-01 9.58E-02 6.85E-02 2.82E-01
28 singlet -79.676779 4.91 39589 252.598 3.15E-03 -1.57E-01 1.20E-04 -3.67E-02 1.61E-01
29 singlet -79.676489 4.92 39653 252.192 8.77E-03 2.67E-01 3.58E-02 1.33E-02 2.69E-01
30 singlet -79.676158 4.93 39725 251.732 2.88E-03 1.19E-01 7.39E-02 6.41E-02 1.54E-01
31 singlet -79.675780 4.94 39808 251.206 7.22E-03 -1.67E-01 4.10E-02 1.73E-01 2.44E-01
32 singlet -79.675093 4.95 39959 250.258 5.03E-02 5.82E-01 -2.51E-01 -1.12E-01 6.44E-01
33 singlet -79.674730 4.96 40039 249.761 2.65E-03 7.09E-02 1.23E-01 -3.93E-02 1.47E-01
34 singlet -79.673762 4.99 40251 248.442 1.86E-02 2.23E-01 -2.08E-01 -2.43E-01 3.90E-01
35 singlet -79.673277 5.00 40358 247.787 1.92E-02 -2.93E-01 1.17E-01 2.38E-01 3.95E-01
36 singlet -79.672469 5.03 40535 246.703 1.99E-03 -2.94E-02 -5.93E-03 1.23E-01 1.27E-01
37 singlet -79.671856 5.04 40670 245.887 2.59E-02 3.75E-01 -3.57E-02 -2.60E-01 4.58E-01
38 singlet -79.670620 5.08 40941 244.257 6.88E-03 -1.74E-01 9.23E-02 -1.28E-01 2.35E-01
39 singlet -79.669766 5.10 41128 243.144 4.01E-02 5.54E-01 -1.13E-01 -4.21E-02 5.67E-01
40 singlet -79.668827 5.12 41334 241.932 6.96E-03 1.16E-01 -1.99E-01 -4.84E-02 2.35E-01
41 singlet -79.668103 5.14 41493 241.005 5.01E-02 -2.57E-01 1.72E-01 5.49E-01 6.30E-01
42 singlet -79.667654 5.16 41592 240.435 5.18E-02 -2.19E-01 2.71E-02 -6.01E-01 6.40E-01
43 singlet -79.667429 5.16 41641 240.150 1.17E-03 -8.26E-02 3.04E-02 -3.97E-02 9.65E-02
44 singlet -79.666479 5.19 41850 238.954 1.19E-03 5.07E-02 5.97E-02 -5.70E-02 9.69E-02
45 singlet -79.665959 5.20 41964 238.303 7.45E-04 -4.29E-04 1.89E-02 -7.40E-02 7.64E-02
46 singlet -79.665760 5.21 42007 238.055 3.54E-03 -9.57E-02 1.30E-01 3.97E-02 1.66E-01
47 singlet -79.665173 5.22 42136 237.328 1.37E-02 2.77E-03 -1.30E-01 -3.00E-01 3.27E-01
48 singlet -79.664430 5.24 42299 236.413 3.68E-02 1.64E-02 1.94E-01 4.99E-01 5.35E-01
49 singlet -79.664274 5.25 42333 236.222 2.62E-02 -4.36E-01 8.90E-02 7.41E-02 4.52E-01
50 singlet -79.664077 5.25 42377 235.981 4.49E-02 4.59E-01 -8.51E-02 3.61E-01 5.91E-01
51 singlet -79.663885 5.26 42419 235.747 3.80E-03 1.25E-02 -9.54E-02 -1.42E-01 1.71E-01
52 singlet -79.663448 5.27 42515 235.214 2.68E-02 -3.92E-01 1.79E-01 1.49E-01 4.56E-01
53 singlet -79.662967 5.28 42620 234.632 4.89E-03 1.50E-01 -1.05E-01 -6.39E-02 1.94E-01
54 singlet -79.661576 5.32 42926 232.963 7.72E-03 -1.06E-01 6.29E-02 2.09E-01 2.43E-01
55 singlet -79.661321 5.33 42982 232.660 3.04E-02 2.09E-02 2.17E-01 -4.30E-01 4.82E-01
56 singlet -79.660922 5.34 43069 232.187 4.67E-02 2.62E-01 2.70E-01 4.63E-01 5.97E-01
57 singlet -79.660499 5.35 43162 231.688 9.89E-03 -9.45E-02 -4.22E-02 -2.54E-01 2.74E-01
58 singlet -79.660188 5.36 43230 231.321 6.33E-04 -4.48E-02 5.27E-02 5.06E-03 6.94E-02
59 singlet -79.659841 5.37 43307 230.914 2.95E-03 -9.25E-03 8.85E-02 -1.20E-01 1.49E-01
60 singlet -79.659410 5.38 43401 230.412 1.78E-03 5.95E-02 -9.96E-02 8.64E-03 1.16E-01
61 singlet -79.658918 5.39 43509 229.840 4.09E-03 -1.38E-01 9.03E-02 -5.97E-02 1.75E-01
62 singlet -79.658358 5.41 43632 229.193 9.23E-03 -1.95E-01 -1.72E-01 4.00E-02 2.64E-01
63 singlet -79.657704 5.43 43775 228.441 5.92E-03 -1.82E-01 3.25E-02 -1.00E-01 2.11E-01
64 singlet -79.657223 5.44 43881 227.892 1.83E-02 -2.94E-01 2.08E-01 8.51E-02 3.71E-01
65 singlet -79.657012 5.45 43927 227.651 1.49E-02 3.19E-01 -8.53E-02 5.22E-02 3.34E-01
66 singlet -79.656607 5.46 44016 227.192 2.50E-02 2.65E-01 -3.67E-02 3.39E-01 4.32E-01
67 singlet -79.656480 5.46 44044 227.047 1.48E-02 1.03E-01 -5.83E-02 -3.10E-01 3.32E-01
68 singlet -79.655857 5.48 44181 226.344 9.19E-03 -5.57E-03 1.55E-01 2.10E-01 2.61E-01
69 singlet -79.655847 5.48 44183 226.334 8.92E-03 -2.57E-01 -1.52E-02 -1.19E-02 2.57E-01
70 singlet -79.655313 5.49 44300 225.735 4.62E-03 -1.35E-02 -1.69E-01 7.36E-02 1.85E-01
71 singlet -79.654958 5.50 44378 225.338 2.03E-02 3.69E-02 7.16E-02 3.80E-01 3.88E-01
72 singlet -79.654206 5.52 44543 224.504 3.62E-03 1.53E-01 4.07E-02 -3.95E-02 1.63E-01
73 singlet -79.654135 5.52 44559 224.425 2.72E-03 1.51E-02 -1.15E-01 8.07E-02 1.41E-01
74 singlet -79.654029 5.53 44582 224.308 5.47E-03 1.31E-01 1.02E-01 -1.11E-01 2.01E-01
75 singlet -79.653916 5.53 44607 224.184 3.02E-03 -6.42E-02 7.98E-02 1.08E-01 1.49E-01
76 singlet -79.653005 5.56 44807 223.182 1.27E-02 -2.24E-01 -2.01E-01 -5.26E-02 3.05E-01
77 singlet -79.651939 5.58 45041 222.024 5.88E-02 -3.50E-01 -5.38E-01 1.29E-01 6.55E-01
78 singlet -79.650943 5.61 45259 220.952 3.02E-02 -4.27E-01 -1.74E-01 8.49E-02 4.69E-01
79 singlet -79.650650 5.62 45324 220.638 3.35E-03 6.66E-02 -1.41E-01 -5.89E-03 1.56E-01
80 singlet -79.650166 5.63 45430 220.122 6.63E-03 5.81E-02 -1.91E-01 9.00E-02 2.19E-01
81 singlet -79.650073 5.64 45450 220.023 3.00E-03 -3.59E-02 7.84E-02 1.19E-01 1.47E-01
82 singlet -79.649930 5.64 45482 219.871 1.08E-02 -1.80E-01 -1.60E-01 -1.41E-01 2.80E-01
83 singlet -79.649725 5.64 45527 219.653 9.83E-03 2.32E-01 3.12E-02 1.26E-01 2.66E-01
84 singlet -79.649285 5.66 45623 219.189 1.35E-02 -2.55E-01 1.78E-01 -2.06E-02 3.12E-01
85 singlet -79.649041 5.66 45677 218.932 2.38E-04 1.60E-02 -3.68E-02 -9.83E-03 4.14E-02
86 singlet -79.648755 5.67 45740 218.631 2.54E-03 -1.08E-01 2.73E-02 -7.68E-02 1.35E-01
87 singlet -79.648378 5.68 45822 218.236 1.37E-03 -3.47E-02 -8.17E-02 4.41E-02 9.92E-02
88 singlet -79.648251 5.68 45850 218.104 1.32E-02 -3.20E-02 -1.75E-01 -2.51E-01 3.08E-01
89 singlet -79.647684 5.70 45975 217.514 5.77E-03 6.72E-02 -1.48E-01 -1.21E-01 2.03E-01
90 singlet -79.647414 5.71 46034 217.233 1.78E-02 -2.32E-01 -1.86E-01 -1.97E-01 3.57E-01
91 singlet -79.647267 5.71 46066 217.081 1.23E-02 -1.73E-01 2.39E-01 2.55E-02 2.97E-01
92 singlet -79.646648 5.73 46202 216.443 2.38E-02 1.31E-01 -8.21E-02 -3.81E-01 4.12E-01
93 singlet -79.646536 5.73 46227 216.328 5.52E-04 -6.10E-02 -2.44E-03 1.40E-02 6.26E-02
94 singlet -79.646344 5.74 46269 216.131 2.29E-03 -5.17E-03 5.20E-02 -1.16E-01 1.27E-01
95 singlet -79.645840 5.75 46379 215.616 8.70E-03 1.68E-01 1.62E-03 1.82E-01 2.48E-01
96 singlet -79.645735 5.75 46402 215.509 2.35E-02 -1.83E-01 -3.59E-01 6.57E-02 4.08E-01
97 singlet -79.645177 5.77 46525 214.941 2.92E-02 4.54E-01 8.82E-03 -1.58E-02 4.54E-01
98 singlet -79.644899 5.78 46586 214.659 3.72E-02 4.73E-01 1.39E-01 1.38E-01 5.13E-01
99 singlet -79.644621 5.78 46647 214.379 1.58E-03 6.96E-02 -4.34E-02 -6.64E-02 1.05E-01
100 singlet -79.644421 5.79 46691 214.178 2.22E-02 -2.90E-01 8.81E-02 2.54E-01 3.96E-01
101 singlet -79.643829 5.80 46821 213.583 6.69E-03 1.43E-01 1.62E-01 -5.02E-03 2.16E-01
102 singlet -79.643534 5.81 46885 213.288 9.64E-03 -1.29E-01 -2.06E-01 -9.15E-02 2.60E-01
103 singlet -79.643137 5.82 46973 212.892 7.68E-03 -2.11E-01 -8.31E-02 4.59E-02 2.32E-01
104 singlet -79.642989 5.83 47005 212.746 7.65E-03 1.51E-03 -2.11E-01 9.37E-02 2.31E-01
105 singlet -79.642754 5.83 47057 212.512 1.49E-02 -3.01E-01 1.13E-01 -3.08E-02 3.23E-01
106 singlet -79.642417 5.84 47131 212.179 2.37E-02 1.94E-01 6.21E-02 -3.52E-01 4.07E-01
107 singlet -79.641903 5.86 47243 211.672 1.14E-02 1.11E-01 1.35E-01 -2.21E-01 2.82E-01
108 singlet -79.641780 5.86 47270 211.551 2.28E-02 -2.81E-01 -2.28E-01 1.65E-01 3.98E-01
109 singlet -79.641581 5.87 47314 211.356 9.30E-03 1.94E-01 -1.55E-01 5.03E-02 2.54E-01
110 singlet -79.640911 5.88 47461 210.701 2.59E-02 4.16E-01 -5.94E-02 4.89E-02 4.23E-01
111 singlet -79.640203 5.90 47616 210.014 2.40E-02 2.84E-01 1.63E-01 -2.41E-01 4.07E-01
112 singlet -79.640109 5.91 47637 209.922 6.74E-03 -9.33E-02 1.94E-01 -3.45E-03 2.15E-01
113 singlet -79.639912 5.91 47680 209.732 1.28E-02 -1.54E-01 1.62E-01 -1.97E-01 2.98E-01
114 singlet -79.639759 5.92 47714 209.585 2.75E-02 -3.64E-01 2.36E-01 -3.51E-02 4.35E-01
115 singlet -79.639051 5.93 47869 208.905 3.74E-02 3.85E-02 -1.38E-01 -4.86E-01 5.07E-01
116 singlet -79.638970 5.94 47887 208.826 6.52E-02 -6.14E-01 -1.17E-01 2.39E-01 6.69E-01
117 singlet -79.638882 5.94 47906 208.742 3.28E-02 4.75E-01 -1.83E-02 3.16E-03 4.75E-01
118 singlet -79.638546 5.95 47980 208.422 6.30E-03 -1.47E-01 4.02E-02 1.40E-01 2.07E-01
119 singlet -79.638285 5.96 48037 208.173 9.60E-02 -7.51E-01 9.60E-02 2.89E-01 8.11E-01
120 singlet -79.638018 5.96 48096 207.919 1.06E-02 -2.84E-02 4.19E-02 2.65E-01 2.70E-01
121 singlet -79.637892 5.97 48124 207.800 1.19E-02 -2.75E-01 -3.91E-02 -6.77E-02 2.86E-01
122 singlet -79.637524 5.98 48204 207.452 3.82E-02 -4.75E-01 1.13E-01 1.48E-01 5.11E-01
123 singlet -79.637384 5.98 48235 207.320 1.27E-03 4.63E-02 -1.72E-03 8.09E-02 9.32E-02
124 singlet -79.636864 5.99 48349 206.831 1.20E-04 -2.81E-02 3.59E-03 -3.34E-03 2.86E-02
125 singlet -79.636216 6.01 48491 206.224 4.79E-04 9.62E-03 -4.10E-02 3.84E-02 5.70E-02
126 singlet -79.635975 6.02 48544 205.999 6.59E-02 -5.24E-01 9.40E-02 4.04E-01 6.68E-01
127 singlet -79.635667 6.03 48612 205.713 9.05E-03 1.97E-01 6.00E-02 -1.36E-01 2.47E-01
128 singlet -79.635103 6.04 48736 205.190 1.24E-02 -1.86E-01 2.20E-01 -1.68E-02 2.89E-01
129 singlet -79.634699 6.05 48824 204.818 2.27E-02 1.89E-01 -2.11E-01 -2.70E-01 3.91E-01
130 singlet -79.634429 6.06 48884 204.569 2.47E-03 1.11E-01 -6.25E-02 1.61E-02 1.29E-01
131 singlet -79.634220 6.07 48930 204.378 2.60E-03 1.14E-02 -1.00E-01 -8.51E-02 1.32E-01
132 singlet -79.633838 6.08 49013 204.028 7.22E-03 -2.11E-01 4.26E-02 4.57E-02 2.20E-01
133 singlet -79.633754 6.08 49032 203.951 3.87E-02 -1.15E-01 -3.97E-01 -2.97E-01 5.09E-01
134 singlet -79.633520 6.09 49083 203.738 1.72E-02 -7.20E-04 -2.77E-01 1.97E-01 3.40E-01
135 singlet -79.632949 6.10 49209 203.218 1.11E-02 -1.89E-01 -1.71E-01 9.38E-02 2.72E-01
136 singlet -79.632544 6.11 49297 202.853 2.52E-02 -2.89E-01 -3.25E-02 -2.89E-01 4.10E-01
137 singlet -79.632297 6.12 49352 202.630 1.64E-03 5.25E-02 -1.49E-02 -8.92E-02 1.04E-01
138 singlet -79.632158 6.12 49382 202.504 5.87E-02 -3.21E-02 -5.69E-01 2.58E-01 6.25E-01
139 singlet -79.631755 6.13 49471 202.142 9.91E-03 -1.32E-01 1.59E-01 1.51E-01 2.56E-01
140 singlet -79.631704 6.13 49482 202.096 7.53E-03 -1.47E-01 -1.63E-01 4.23E-02 2.23E-01
141 singlet -79.631641 6.14 49496 202.040 3.50E-03 -1.18E-01 -6.85E-02 6.80E-02 1.52E-01
142 singlet -79.631552 6.14 49515 201.960 5.85E-03 -1.67E-01 -3.89E-02 -9.63E-02 1.97E-01
143 singlet -79.631424 6.14 49543 201.846 1.53E-02 -2.87E-02 -3.17E-01 -2.21E-02 3.19E-01
144 singlet -79.631166 6.15 49600 201.616 6.34E-03 4.11E-02 1.92E-01 -5.66E-02 2.05E-01
145 singlet -79.630844 6.16 49671 201.329 1.51E-02 -2.65E-01 -1.45E-01 -9.25E-02 3.16E-01
146 singlet -79.630442 6.17 49759 200.971 3.33E-02 -4.38E-02 -3.44E-01 -3.17E-01 4.70E-01
147 singlet -79.630234 6.17 49804 200.787 9.91E-03 1.81E-01 1.52E-01 9.63E-02 2.56E-01
148 singlet -79.630025 6.18 49850 200.602 6.89E-03 -1.74E-01 3.50E-02 1.18E-01 2.13E-01
149 singlet -79.629884 6.18 49881 200.478 1.53E-03 5.09E-02 6.63E-02 5.58E-02 1.00E-01
150 singlet -79.629626 6.19 49938 200.251 1.85E-03 -9.46E-03 -7.51E-02 8.07E-02 1.10E-01
151 singlet -79.629473 6.20 49972 200.116 5.80E-02 2.71E-01 4.84E-01 -2.70E-01 6.18E-01
152 singlet -79.629191 6.20 50033 199.869 1.00E-02 -1.64E-01 -1.96E-01 1.35E-02 2.56E-01
153 singlet -79.629056 6.21 50063 199.750 2.33E-02 -3.36E-01 -1.97E-01 3.13E-02 3.91E-01
154 singlet -79.628612 6.22 50160 199.363 1.87E-03 6.24E-02 3.42E-02 8.51E-02 1.11E-01
155 singlet -79.628530 6.22 50178 199.291 1.35E-02 -2.77E-01 -9.98E-02 -4.36E-02 2.97E-01
156 singlet -79.628154 6.23 50261 198.964 9.22E-03 -4.49E-02 -2.40E-01 2.05E-02 2.45E-01
157 singlet -79.628013 6.24 50292 198.841 4.57E-03 -4.65E-02 1.38E-01 9.31E-02 1.73E-01
158 singlet -79.627548 6.25 50394 198.439 1.38E-02 6.86E-02 2.44E-01 1.61E-01 3.01E-01
159 singlet -79.627042 6.26 50505 198.002 3.00E-03 7.81E-02 -5.38E-02 -1.02E-01 1.40E-01
160 singlet -79.626673 6.27 50586 197.685 8.32E-02 -1.87E-01 -7.07E-01 8.08E-02 7.36E-01
161 singlet -79.626596 6.27 50603 197.619 3.87E-03 9.85E-02 -8.80E-02 8.79E-02 1.58E-01
162 singlet -79.626199 6.28 50690 197.279 8.86E-02 -6.08E-02 -7.55E-01 -4.48E-02 7.58E-01
163 singlet -79.625863 6.29 50764 196.993 1.28E-02 6.45E-02 -1.79E-01 -2.16E-01 2.88E-01
164 singlet -79.625408 6.31 50864 196.606 1.21E-02 -2.79E-01 -2.61E-02 1.12E-02 2.80E-01
165 singlet -79.625330 6.31 50881 196.540 1.63E-02 2.70E-01 -1.79E-01 -2.71E-02 3.25E-01
166 singlet -79.624996 6.32 50954 196.258 6.16E-03 -2.90E-02 5.14E-02 1.90E-01 1.99E-01
167 singlet -79.624855 6.32 50985 196.138 1.32E-02 -1.67E-01 9.68E-02 2.18E-01 2.92E-01
168 singlet -79.624731 6.32 51012 196.034 5.54E-03 -1.50E-01 -1.03E-01 4.96E-02 1.89E-01
169 singlet -79.624545 6.33 51053 195.877 8.33E-03 -9.07E-02 -1.96E-01 8.32E-02 2.31E-01
170 singlet -79.624371 6.33 51091 195.731 1.24E-02 1.27E-01 -7.02E-02 -2.43E-01 2.83E-01
171 singlet -79.623730 6.35 51232 195.193 8.16E-02 -1.04E-01 -7.05E-01 -1.24E-01 7.24E-01
172 singlet -79.623338 6.36 51318 194.866 9.33E-03 -3.70E-02 2.09E-01 -1.20E-01 2.44E-01
173 singlet -79.623219 6.37 51344 194.767 5.72E-03 8.92E-02 -1.38E-01 9.85E-02 1.91E-01
174 singlet -79.622665 6.38 51466 194.307 7.46E-03 2.40E-02 1.16E-01 1.83E-01 2.18E-01
175 singlet -79.622447 6.39 51513 194.126 3.77E-02 3.91E-02 -4.57E-01 -1.73E-01 4.91E-01
176 singlet -79.622292 6.39 51548 193.998 1.25E-02 2.76E-01 -5.50E-02 2.39E-02 2.83E-01
177 singlet -79.622166 6.39 51575 193.893 1.25E-02 1.71E-01 1.38E-01 1.77E-01 2.83E-01
178 singlet -79.621990 6.40 51614 193.748 2.62E-02 -2.27E-01 -3.30E-01 8.13E-02 4.09E-01
179 singlet -79.621676 6.41 51683 193.491 2.31E-02 -3.41E-01 -1.73E-01 1.95E-02 3.83E-01
180 singlet -79.621463 6.41 51729 193.315 7.96E-02 2.49E-01 -6.52E-01 -1.37E-01 7.12E-01
181 singlet -79.621356 6.42 51753 193.228 1.80E-02 1.05E-01 -2.46E-01 2.08E-01 3.39E-01
182 singlet -79.620810 6.43 51873 192.781 2.48E-02 2.35E-01 1.86E-01 -2.59E-01 3.96E-01
183 singlet -79.620220 6.45 52002 192.302 1.16E-02 1.16E-01 2.39E-01 -5.31E-02 2.71E-01
184 singlet -79.620039 6.45 52042 192.154 1.23E-02 1.76E-01 -1.08E-01 -1.88E-01 2.79E-01
185 singlet -79.619907 6.46 52071 192.048 1.16E-02 9.08E-02 -2.27E-01 -1.17E-01 2.71E-01
186 singlet -79.619795 6.46 52095 191.957 1.43E-02 9.85E-02 2.84E-01 1.12E-02 3.01E-01
187 singlet -79.619505 6.47 52159 191.723 1.35E-02 -2.74E-01 8.46E-02 5.67E-02 2.92E-01
188 singlet -79.619342 6.47 52195 191.592 4.48E-03 -4.54E-02 7.62E-02 -1.42E-01 1.68E-01
189 singlet -79.619259 6.47 52213 191.525 6.90E-03 -2.08E-01 -2.00E-05 1.36E-03 2.08E-01
190 singlet -79.619015 6.48 52267 191.329 3.41E-04 1.18E-02 1.40E-02 4.25E-02 4.63E-02
191 singlet -79.618930 6.48 52285 191.260 2.82E-03 -5.60E-02 -4.85E-03 1.20E-01 1.33E-01
192 singlet -79.618418 6.50 52398 190.850 6.09E-02 -1.03E-01 5.25E-01 3.09E-01 6.18E-01
193 singlet -79.618275 6.50 52429 190.736 3.82E-02 3.83E-01 3.01E-01 -4.84E-02 4.89E-01
194 singlet -79.617898 6.51 52512 190.435 2.79E-02 2.68E-01 -3.06E-01 9.47E-02 4.18E-01
195 singlet -79.617863 6.51 52520 190.407 2.09E-02 -3.05E-01 -1.46E-01 -1.29E-01 3.62E-01
196 singlet -79.617473 6.52 52605 190.098 4.89E-02 2.20E-01 5.03E-01 6.33E-02 5.53E-01
197 singlet -79.617268 6.53 52650 189.935 5.61E-03 -3.06E-02 -2.48E-02 -1.83E-01 1.87E-01
198 singlet -79.617114 6.53 52684 189.813 2.58E-03 -6.98E-02 1.00E-01 3.42E-02 1.27E-01
199 singlet -79.617073 6.53 52693 189.781 1.52E-02 5.59E-02 2.42E-01 1.81E-01 3.08E-01
200 singlet -79.616753 6.54 52763 189.528 4.56E-03 -9.24E-02 -1.21E-01 -7.25E-02 1.68E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.84Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 98a 0.1621 2.67
97a -4.4192 98a 0.1621 95.45

2 singlet∆E (eV): 3.99Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -4.7215 100a 0.5692 2.27
96a -4.7215 101a 0.6107 5.26
97a -4.4192 99a 0.3194 79.1
97a -4.4192 100a 0.5692 6.83
97a -4.4192 101a 0.6107 1.96

3 singlet∆E (eV): 4.13Osc. strength : 8.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 98a 0.1621 1.26
94a -4.7369 99a 0.3194 3.5
96a -4.7215 98a 0.1621 8.65
96a -4.7215 99a 0.3194 23.26
96a -4.7215 100a 0.5692 3.38
96a -4.7215 101a 0.6107 2.07
96a -4.7215 105a 0.9999 1.44
97a -4.4192 100a 0.5692 14.76
97a -4.4192 101a 0.6107 34.9

4 singlet∆E (eV): 4.20Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7221 98a 0.1621 7.69
95a -4.7221 99a 0.3194 37.82
95a -4.7221 101a 0.6107 44.31
95a -4.7221 104a 0.9513 1.4
95a -4.7221 105a 0.9999 4.53

5 singlet∆E (eV): 4.20Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 98a 0.1621 11.86
94a -4.7369 99a 0.3194 25.46
94a -4.7369 100a 0.5692 27.65
94a -4.7369 101a 0.6107 7.73
94a -4.7369 103a 0.8204 3.43
94a -4.7369 104a 0.9513 2.87
94a -4.7369 105a 0.9999 4
96a -4.7215 98a 0.1621 2.73
96a -4.7215 99a 0.3194 4.71
96a -4.7215 100a 0.5692 4.17

6 singlet∆E (eV): 4.23Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7221 98a 0.1621 20.37
95a -4.7221 99a 0.3194 3.89
95a -4.7221 100a 0.5692 1.43
95a -4.7221 102a 0.7524 42.89
95a -4.7221 104a 0.9513 3.78
95a -4.7221 106a 1.0589 7.9
95a -4.7221 107a 1.1609 8.37
95a -4.7221 110a 1.3460 1.63
96a -4.7215 102a 0.7524 1.16
97a -4.4192 102a 0.7524 2.32

7 singlet∆E (eV): 4.24Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 98a 0.1621 1.62
94a -4.7369 98a 0.1621 4.97
95a -4.7221 98a 0.1621 1.65
96a -4.7215 98a 0.1621 74.04
96a -4.7215 99a 0.3194 8.18
97a -4.4192 101a 0.6107 2.39

8 singlet∆E (eV): 4.26Osc. strength : 4.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 98a 0.1621 15.56
94a -4.7369 99a 0.3194 11.82
94a -4.7369 102a 0.7524 34.62
94a -4.7369 104a 0.9513 9.65
94a -4.7369 106a 1.0589 6.31
94a -4.7369 107a 1.1609 6.03
94a -4.7369 108a 1.2280 2.63
96a -4.7215 102a 0.7524 4.53
96a -4.7215 104a 0.9513 1.34

9 singlet∆E (eV): 4.32Osc. strength : 5.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7221 102a 0.7524 1.94
96a -4.7215 104a 0.9513 3.41
97a -4.4192 99a 0.3194 2.12
97a -4.4192 100a 0.5692 19.57
97a -4.4192 101a 0.6107 3.27
97a -4.4192 102a 0.7524 57.78
97a -4.4192 105a 0.9999 1.39

10 singlet∆E (eV): 4.40Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7221 98a 0.1621 67.58
95a -4.7221 99a 0.3194 2.71
95a -4.7221 101a 0.6107 2.4
95a -4.7221 102a 0.7524 15.91
95a -4.7221 104a 0.9513 1.84
95a -4.7221 105a 0.9999 1.08
95a -4.7221 106a 1.0589 1.52
95a -4.7221 107a 1.1609 1.93
96a -4.7215 98a 0.1621 1.67

11 singlet∆E (eV): 4.41Osc. strength : 1.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 99a 0.3194 2.49
94a -4.7369 101a 0.6107 1.05
96a -4.7215 100a 0.5692 3.12
96a -4.7215 101a 0.6107 8.87
97a -4.4192 99a 0.3194 12.87
97a -4.4192 100a 0.5692 19.62
97a -4.4192 101a 0.6107 12.27
97a -4.4192 102a 0.7524 20.99
97a -4.4192 103a 0.8204 3.14
97a -4.4192 105a 0.9999 6.51

12 singlet∆E (eV): 4.45Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 98a 0.1621 63.1
94a -4.7369 99a 0.3194 1.7
94a -4.7369 100a 0.5692 3.46
94a -4.7369 102a 0.7524 10.29
94a -4.7369 104a 0.9513 4.29
94a -4.7369 105a 0.9999 1.71
96a -4.7215 98a 0.1621 6.31

13 singlet∆E (eV): 4.51Osc. strength : 4.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 99a 0.3194 1.58
93a -5.4369 100a 0.5692 1.22
96a -4.7215 99a 0.3194 1.11
96a -4.7215 100a 0.5692 7.56
96a -4.7215 101a 0.6107 6.99
97a -4.4192 100a 0.5692 23.77
97a -4.4192 101a 0.6107 1.13
97a -4.4192 102a 0.7524 4.7
97a -4.4192 103a 0.8204 27.53
97a -4.4192 105a 0.9999 12.69

14 singlet∆E (eV): 4.53Osc. strength : 6.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 99a 0.3194 6.81
96a -4.7215 98a 0.1621 1.8
96a -4.7215 99a 0.3194 46.02
96a -4.7215 102a 0.7524 1.01
96a -4.7215 105a 0.9999 3.42
97a -4.4192 100a 0.5692 4.54
97a -4.4192 101a 0.6107 21.83
97a -4.4192 103a 0.8204 1.14
97a -4.4192 104a 0.9513 5.83

15 singlet∆E (eV): 4.59Osc. strength : 6.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 101a 0.6107 1.2
96a -4.7215 101a 0.6107 7.69
96a -4.7215 102a 0.7524 4.64
97a -4.4192 101a 0.6107 7.81
97a -4.4192 103a 0.8204 28.01
97a -4.4192 104a 0.9513 10.68
97a -4.4192 105a 0.9999 13.95
97a -4.4192 106a 1.0589 11.89
97a -4.4192 108a 1.2280 2.07

16 singlet∆E (eV): 4.61Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 100a 0.5692 1.18
94a -4.7369 102a 0.7524 2.56
96a -4.7215 100a 0.5692 14.54
96a -4.7215 101a 0.6107 1.28
96a -4.7215 102a 0.7524 17.38
97a -4.4192 101a 0.6107 2.65
97a -4.4192 103a 0.8204 20.58
97a -4.4192 104a 0.9513 18.01
97a -4.4192 105a 0.9999 1.72
97a -4.4192 107a 1.1609 5.65

17 singlet∆E (eV): 4.64Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7779 102a 0.7524 1.07
94a -4.7369 99a 0.3194 1.4
95a -4.7221 99a 0.3194 2.33
96a -4.7215 99a 0.3194 1.35
96a -4.7215 101a 0.6107 2.74
96a -4.7215 105a 0.9999 1.91
96a -4.7215 109a 1.2881 2.05
97a -4.4192 100a 0.5692 1.25
97a -4.4192 101a 0.6107 2.08
97a -4.4192 103a 0.8204 9.34

18 singlet∆E (eV): 4.66Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 99a 0.3194 1.02
95a -4.7221 99a 0.3194 42.38
95a -4.7221 101a 0.6107 19.67
95a -4.7221 102a 0.7524 1.69
95a -4.7221 104a 0.9513 2.68
95a -4.7221 105a 0.9999 13.54
95a -4.7221 106a 1.0589 2.72
95a -4.7221 109a 1.2881 1.37
95a -4.7221 111a 1.4189 1.09
95a -4.7221 112a 1.4676 1.62

19 singlet∆E (eV): 4.67Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 99a 0.3194 38.11
94a -4.7369 100a 0.5692 8.35
94a -4.7369 101a 0.6107 2.98
94a -4.7369 102a 0.7524 5.61
94a -4.7369 103a 0.8204 4.42
94a -4.7369 104a 0.9513 1.42
94a -4.7369 105a 0.9999 11.04
94a -4.7369 107a 1.1609 4.2
94a -4.7369 110a 1.3460 3.16
95a -4.7221 99a 0.3194 1.2

20 singlet∆E (eV): 4.72Osc. strength : 3.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 101a 0.6107 1.07
94a -4.7369 101a 0.6107 1.38
94a -4.7369 102a 0.7524 1.21
96a -4.7215 100a 0.5692 6.85
96a -4.7215 101a 0.6107 2.51
96a -4.7215 102a 0.7524 15.17
96a -4.7215 103a 0.8204 1.28
96a -4.7215 105a 0.9999 2.88
96a -4.7215 106a 1.0589 1.8
96a -4.7215 107a 1.1609 1.71

21 singlet∆E (eV): 4.79Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 102a 0.7524 1.09
96a -4.7215 100a 0.5692 5.76
96a -4.7215 101a 0.6107 1.78
96a -4.7215 103a 0.8204 9.8
96a -4.7215 105a 0.9999 4.36
96a -4.7215 106a 1.0589 6.15
96a -4.7215 107a 1.1609 1.17
96a -4.7215 108a 1.2280 2.13
96a -4.7215 110a 1.3460 1.86
96a -4.7215 111a 1.4189 1.09

22 singlet∆E (eV): 4.81Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7221 100a 0.5692 65.56
95a -4.7221 106a 1.0589 4.38
95a -4.7221 108a 1.2280 2.68
95a -4.7221 109a 1.2881 4.37
96a -4.7215 100a 0.5692 3.57
96a -4.7215 103a 0.8204 1.02
97a -4.4192 104a 0.9513 1.47
97a -4.4192 105a 0.9999 1.72
97a -4.4192 109a 1.2881 1.86
97a -4.4192 110a 1.3460 1.78

23 singlet∆E (eV): 4.82Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 100a 0.5692 5.57
95a -4.7221 100a 0.5692 12.12
95a -4.7221 106a 1.0589 1.56
95a -4.7221 109a 1.2881 1.19
96a -4.7215 100a 0.5692 28.67
96a -4.7215 103a 0.8204 3.15
96a -4.7215 106a 1.0589 2.05
96a -4.7215 107a 1.1609 2.54
97a -4.4192 104a 0.9513 4.75
97a -4.4192 105a 0.9999 5.72

24 singlet∆E (eV): 4.84Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 101a 0.6107 1.24
94a -4.7369 102a 0.7524 2.07
94a -4.7369 103a 0.8204 2.47
96a -4.7215 101a 0.6107 11.68
96a -4.7215 102a 0.7524 15.71
96a -4.7215 103a 0.8204 6.82
96a -4.7215 105a 0.9999 4.33
96a -4.7215 106a 1.0589 1.45
96a -4.7215 109a 1.2881 1.83
96a -4.7215 112a 1.4676 1.03

25 singlet∆E (eV): 4.85Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 100a 0.5692 3.93
94a -4.7369 101a 0.6107 1.76
94a -4.7369 103a 0.8204 1.87
96a -4.7215 100a 0.5692 5.97
96a -4.7215 101a 0.6107 31.59
96a -4.7215 102a 0.7524 4.15
96a -4.7215 103a 0.8204 2.1
96a -4.7215 105a 0.9999 1.67
96a -4.7215 107a 1.1609 1.22
97a -4.4192 104a 0.9513 21.28

26 singlet∆E (eV): 4.86Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 99a 0.3194 1.18
94a -4.7369 100a 0.5692 27.26
94a -4.7369 101a 0.6107 33.05
94a -4.7369 103a 0.8204 4.67
94a -4.7369 104a 0.9513 1.38
94a -4.7369 105a 0.9999 3.99
94a -4.7369 108a 1.2280 3.61
96a -4.7215 102a 0.7524 5.01
96a -4.7215 103a 0.8204 3.14
97a -4.4192 104a 0.9513 4.8

27 singlet∆E (eV): 4.89Osc. strength : 9.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 98a 0.1621 72.76
93a -5.4369 99a 0.3194 1.01
96a -4.7215 103a 0.8204 4.37
96a -4.7215 104a 0.9513 1.1
96a -4.7215 106a 1.0589 3.57
97a -4.4192 98a 0.1621 1.92
97a -4.4192 105a 0.9999 1.05
97a -4.4192 111a 1.4189 1.26

28 singlet∆E (eV): 4.91Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 98a 0.1621 7.67
94a -4.7369 99a 0.3194 1.18
94a -4.7369 100a 0.5692 2.4
94a -4.7369 101a 0.6107 2.51
94a -4.7369 104a 0.9513 2.17
94a -4.7369 106a 1.0589 6.34
94a -4.7369 107a 1.1609 10.53
94a -4.7369 108a 1.2280 2.93
94a -4.7369 109a 1.2881 2.31
94a -4.7369 110a 1.3460 3.71

29 singlet∆E (eV): 4.92Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 98a 0.1621 4.18
94a -4.7369 101a 0.6107 4.96
94a -4.7369 103a 0.8204 14.65
94a -4.7369 104a 0.9513 2.43
94a -4.7369 106a 1.0589 7.83
94a -4.7369 107a 1.1609 7.04
94a -4.7369 108a 1.2280 3.43
94a -4.7369 110a 1.3460 2.43
94a -4.7369 111a 1.4189 1.71
96a -4.7215 100a 0.5692 2.23

30 singlet∆E (eV): 4.93Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 99a 0.3194 1.15
94a -4.7369 100a 0.5692 2.21
94a -4.7369 101a 0.6107 22.82
94a -4.7369 103a 0.8204 11.26
94a -4.7369 104a 0.9513 1.42
94a -4.7369 105a 0.9999 4.34
94a -4.7369 106a 1.0589 11.95
94a -4.7369 107a 1.1609 1.21
94a -4.7369 108a 1.2280 2.99
94a -4.7369 109a 1.2881 11.12

31 singlet∆E (eV): 4.94Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 106a 1.0589 1.3
95a -4.7221 100a 0.5692 3.58
95a -4.7221 101a 0.6107 3.49
95a -4.7221 102a 0.7524 1.12
95a -4.7221 103a 0.8204 34.07
95a -4.7221 105a 0.9999 12.86
95a -4.7221 106a 1.0589 6.17
95a -4.7221 107a 1.1609 4.44
95a -4.7221 108a 1.2280 2.2
95a -4.7221 109a 1.2881 5.77

32 singlet∆E (eV): 4.95Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 98a 0.1621 5.74
93a -5.4369 102a 0.7524 5.89
94a -4.7369 104a 0.9513 2.21
94a -4.7369 106a 1.0589 3.52
95a -4.7221 104a 0.9513 1.25
95a -4.7221 105a 0.9999 1.92
96a -4.7215 102a 0.7524 1.17
96a -4.7215 104a 0.9513 20.53
96a -4.7215 106a 1.0589 9.86
96a -4.7215 107a 1.1609 2.93

33 singlet∆E (eV): 4.96Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7221 99a 0.3194 5.47
95a -4.7221 101a 0.6107 17.93
95a -4.7221 103a 0.8204 3.4
95a -4.7221 104a 0.9513 2.25
95a -4.7221 105a 0.9999 14.31
95a -4.7221 106a 1.0589 20.74
95a -4.7221 108a 1.2280 5.83
95a -4.7221 110a 1.3460 2.85
95a -4.7221 111a 1.4189 8.91
95a -4.7221 112a 1.4676 8.38

34 singlet∆E (eV): 4.99Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 99a 0.3194 3.87
94a -4.7369 100a 0.5692 1.37
94a -4.7369 104a 0.9513 1.06
95a -4.7221 100a 0.5692 4.62
95a -4.7221 103a 0.8204 19.21
95a -4.7221 106a 1.0589 6.9
95a -4.7221 107a 1.1609 5.41
95a -4.7221 109a 1.2881 12.09
95a -4.7221 113a 1.5803 3.47
96a -4.7215 103a 0.8204 5.06

35 singlet∆E (eV): 5.00Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 99a 0.3194 5.63
94a -4.7369 100a 0.5692 1.98
94a -4.7369 103a 0.8204 2.53
94a -4.7369 105a 0.9999 1.11
94a -4.7369 106a 1.0589 1.92
94a -4.7369 110a 1.3460 1.75
95a -4.7221 100a 0.5692 2.61
95a -4.7221 103a 0.8204 16.16
95a -4.7221 106a 1.0589 2.66
95a -4.7221 107a 1.1609 3.42

36 singlet∆E (eV): 5.03Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 99a 0.3194 10.64
93a -5.4369 105a 0.9999 1.65
94a -4.7369 103a 0.8204 11.94
94a -4.7369 104a 0.9513 6.56
94a -4.7369 105a 0.9999 3.89
94a -4.7369 106a 1.0589 1.05
94a -4.7369 110a 1.3460 2.75
94a -4.7369 112a 1.4676 1.6
96a -4.7215 101a 0.6107 1.47
96a -4.7215 103a 0.8204 1.88

37 singlet∆E (eV): 5.04Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 103a 0.8204 25.61
94a -4.7369 104a 0.9513 1.98
94a -4.7369 105a 0.9999 4.74
94a -4.7369 110a 1.3460 1.95
96a -4.7215 103a 0.8204 1.77
96a -4.7215 104a 0.9513 1.68
96a -4.7215 106a 1.0589 10.21
96a -4.7215 112a 1.4676 1.33
97a -4.4192 105a 0.9999 8.33
97a -4.4192 108a 1.2280 3.27

38 singlet∆E (eV): 5.08Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.7082 98a 0.1621 1.93
93a -5.4369 99a 0.3194 49.77
93a -5.4369 100a 0.5692 2.47
96a -4.7215 101a 0.6107 3.39
96a -4.7215 104a 0.9513 3.52
96a -4.7215 105a 0.9999 2.72
97a -4.4192 104a 0.9513 2.99
97a -4.4192 105a 0.9999 1.42
97a -4.4192 106a 1.0589 3.2
97a -4.4192 108a 1.2280 1.63

39 singlet∆E (eV): 5.10Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 99a 0.3194 1.94
93a -5.4369 102a 0.7524 1.19
95a -4.7221 103a 0.8204 2.03
96a -4.7215 103a 0.8204 1.01
96a -4.7215 105a 0.9999 2.82
96a -4.7215 107a 1.1609 4.93
96a -4.7215 108a 1.2280 3.18
97a -4.4192 102a 0.7524 1.28
97a -4.4192 104a 0.9513 3.39
97a -4.4192 107a 1.1609 22.96

40 singlet∆E (eV): 5.12Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 98a 0.1621 9.65
91a -5.7779 98a 0.1621 5.28
92a -5.7082 98a 0.1621 67.47
92a -5.7082 99a 0.3194 1.3
93a -5.4369 99a 0.3194 1.6
97a -4.4192 108a 1.2280 1.98
97a -4.4192 110a 1.3460 1.01

41 singlet∆E (eV): 5.14Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 99a 0.3194 1.05
93a -5.4369 101a 0.6107 1.8
94a -4.7369 105a 0.9999 3.64
94a -4.7369 106a 1.0589 1.96
96a -4.7215 103a 0.8204 2.6
96a -4.7215 104a 0.9513 1.86
96a -4.7215 105a 0.9999 8.71
96a -4.7215 106a 1.0589 8.42
96a -4.7215 107a 1.1609 16.41
96a -4.7215 108a 1.2280 2.3

42 singlet∆E (eV): 5.16Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 98a 0.1621 3.7
92a -5.7082 98a 0.1621 3.16
92a -5.7082 99a 0.3194 1.88
93a -5.4369 101a 0.6107 1.59
94a -4.7369 106a 1.0589 1.76
96a -4.7215 102a 0.7524 1.23
96a -4.7215 103a 0.8204 4.8
96a -4.7215 104a 0.9513 9.43
96a -4.7215 105a 0.9999 10.48
96a -4.7215 106a 1.0589 4.95

43 singlet∆E (eV): 5.16Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -4.7369 100a 0.5692 2.62
94a -4.7369 102a 0.7524 21.46
94a -4.7369 104a 0.9513 32.19
94a -4.7369 105a 0.9999 1.76
94a -4.7369 107a 1.1609 18.97
96a -4.7215 102a 0.7524 2.06
96a -4.7215 104a 0.9513 1.8
96a -4.7215 106a 1.0589 2.46
97a -4.4192 111a 1.4189 2.85

44 singlet∆E (eV): 5.19Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 98a 0.1621 38.46
91a -5.7779 98a 0.1621 34.86
93a -5.4369 99a 0.3194 1.29
96a -4.7215 107a 1.1609 2.91
96a -4.7215 109a 1.2881 2.16
97a -4.4192 108a 1.2280 1.73
97a -4.4192 111a 1.4189 1.15

45 singlet∆E (eV): 5.20Osc. strength : 7.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7221 102a 0.7524 20.1
95a -4.7221 103a 0.8204 1.08
95a -4.7221 104a 0.9513 46.35
95a -4.7221 106a 1.0589 12.29
95a -4.7221 107a 1.1609 5.93
95a -4.7221 108a 1.2280 3.16
95a -4.7221 109a 1.2881 2.76
95a -4.7221 110a 1.3460 2.25

46 singlet∆E (eV): 5.21Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 98a 0.1621 9.28
91a -5.7779 98a 0.1621 2.23
91a -5.7779 99a 0.3194 1.13
92a -5.7082 98a 0.1621 1.37
93a -5.4369 102a 0.7524 2.5
93a -5.4369 108a 1.2280 1.17
94a -4.7369 104a 0.9513 2.74
94a -4.7369 109a 1.2881 2.43
96a -4.7215 104a 0.9513 8.85
96a -4.7215 106a 1.0589 1.94

47 singlet∆E (eV): 5.22Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 98a 0.1621 1.8
92a -5.7082 99a 0.3194 21.95
93a -5.4369 100a 0.5692 1.49
93a -5.4369 101a 0.6107 4.02
94a -4.7369 103a 0.8204 1.73
96a -4.7215 103a 0.8204 4.22
96a -4.7215 108a 1.2280 2.24
96a -4.7215 109a 1.2881 1.12
96a -4.7215 111a 1.4189 3.2
97a -4.4192 108a 1.2280 2.01

48 singlet∆E (eV): 5.24Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 98a 0.1621 6.59
91a -5.7779 98a 0.1621 17.22
91a -5.7779 99a 0.3194 5.4
92a -5.7082 98a 0.1621 2.47
92a -5.7082 99a 0.3194 14.38
94a -4.7369 101a 0.6107 2.32
94a -4.7369 102a 0.7524 2.98
94a -4.7369 104a 0.9513 1.73
94a -4.7369 105a 0.9999 7
94a -4.7369 106a 1.0589 6.2

49 singlet∆E (eV): 5.25Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 98a 0.1621 3.81
91a -5.7779 99a 0.3194 10.03
92a -5.7082 98a 0.1621 1.77
92a -5.7082 99a 0.3194 4.92
93a -5.4369 103a 0.8204 2.9
96a -4.7215 104a 0.9513 3.34
96a -4.7215 106a 1.0589 4.42
96a -4.7215 107a 1.1609 4.3
96a -4.7215 108a 1.2280 1.6
96a -4.7215 110a 1.3460 1.37

50 singlet∆E (eV): 5.25Osc. strength : 4.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 98a 0.1621 1.73
90a -5.8450 99a 0.3194 13.8
91a -5.7779 98a 0.1621 5.25
91a -5.7779 99a 0.3194 1.46
91a -5.7779 100a 0.5692 1.25
91a -5.7779 101a 0.6107 1.27
92a -5.7082 98a 0.1621 1.26
92a -5.7082 99a 0.3194 7.48
92a -5.7082 100a 0.5692 1.07
93a -5.4369 100a 0.5692 3.06

51 singlet∆E (eV): 5.26Osc. strength : 3.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 99a 0.3194 3.5
91a -5.7779 98a 0.1621 1.2
91a -5.7779 99a 0.3194 1.69
92a -5.7082 99a 0.3194 1.21
93a -5.4369 101a 0.6107 3.1
94a -4.7369 101a 0.6107 3.66
94a -4.7369 102a 0.7524 4.51
94a -4.7369 104a 0.9513 2.66
94a -4.7369 105a 0.9999 7.69
94a -4.7369 106a 1.0589 11.69

52 singlet∆E (eV): 5.27Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 98a 0.1621 5.11
91a -5.7779 98a 0.1621 3.35
91a -5.7779 99a 0.3194 14.96
92a -5.7082 98a 0.1621 3.74
92a -5.7082 99a 0.3194 8.03
92a -5.7082 100a 0.5692 1.08
92a -5.7082 101a 0.6107 2.71
93a -5.4369 101a 0.6107 2.72
94a -4.7369 105a 0.9999 2.61
94a -4.7369 108a 1.2280 2.43

53 singlet∆E (eV): 5.28Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7221 100a 0.5692 2.83
95a -4.7221 102a 0.7524 4.65
95a -4.7221 103a 0.8204 4.71
95a -4.7221 104a 0.9513 7.74
95a -4.7221 105a 0.9999 29.94
95a -4.7221 106a 1.0589 2.17
95a -4.7221 107a 1.1609 9.7
95a -4.7221 108a 1.2280 3.57
95a -4.7221 109a 1.2881 1.62
95a -4.7221 110a 1.3460 1.67

54 singlet∆E (eV): 5.32Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 98a 0.1621 1.24
90a -5.8450 99a 0.3194 10.09
91a -5.7779 99a 0.3194 1.81
93a -5.4369 100a 0.5692 5.33
93a -5.4369 101a 0.6107 6.95
93a -5.4369 102a 0.7524 2.64
94a -4.7369 105a 0.9999 2.85
94a -4.7369 110a 1.3460 1.04
96a -4.7215 104a 0.9513 5.17
96a -4.7215 105a 0.9999 13.37

55 singlet∆E (eV): 5.33Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 102a 0.7524 2.12
89a -5.9331 98a 0.1621 40.77
89a -5.9331 99a 0.3194 6.14
89a -5.9331 100a 0.5692 4.39
89a -5.9331 102a 0.7524 1.46
90a -5.8450 99a 0.3194 7.73
91a -5.7779 98a 0.1621 2.79
91a -5.7779 99a 0.3194 4.48
91a -5.7779 101a 0.6107 2.4
91a -5.7779 102a 0.7524 1.05

56 singlet∆E (eV): 5.34Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 98a 0.1621 11.14
89a -5.9331 99a 0.3194 3.49
90a -5.8450 98a 0.1621 6.81
90a -5.8450 99a 0.3194 1.66
91a -5.7779 98a 0.1621 8.64
91a -5.7779 99a 0.3194 11.52
91a -5.7779 100a 0.5692 2.56
92a -5.7082 98a 0.1621 2.07
92a -5.7082 99a 0.3194 7.94
92a -5.7082 101a 0.6107 2.23

57 singlet∆E (eV): 5.35Osc. strength : 9.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 99a 0.3194 1.18
91a -5.7779 98a 0.1621 2.59
91a -5.7779 99a 0.3194 4.92
95a -4.7221 102a 0.7524 1.12
95a -4.7221 104a 0.9513 21.04
95a -4.7221 106a 1.0589 12.95
95a -4.7221 108a 1.2280 26.52
95a -4.7221 110a 1.3460 9.15
95a -4.7221 111a 1.4189 2.71
95a -4.7221 112a 1.4676 2.6

58 singlet∆E (eV): 5.36Osc. strength : 6.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 98a 0.1621 2.3
89a -5.9331 99a 0.3194 1.04
91a -5.7779 99a 0.3194 2.17
95a -4.7221 100a 0.5692 1.73
95a -4.7221 102a 0.7524 3.74
95a -4.7221 105a 0.9999 3.51
95a -4.7221 107a 1.1609 30.31
95a -4.7221 108a 1.2280 2.17
95a -4.7221 109a 1.2881 22.26
95a -4.7221 111a 1.4189 5.04

59 singlet∆E (eV): 5.37Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 98a 0.1621 4.04
90a -5.8450 99a 0.3194 2.68
91a -5.7779 99a 0.3194 1.27
93a -5.4369 100a 0.5692 7.11
93a -5.4369 102a 0.7524 1.01
94a -4.7369 106a 1.0589 1.58
95a -4.7221 107a 1.1609 1.2
95a -4.7221 109a 1.2881 2.11
96a -4.7215 104a 0.9513 2.13
96a -4.7215 105a 0.9999 2.08

60 singlet∆E (eV): 5.38Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7779 99a 0.3194 2.27
94a -4.7369 100a 0.5692 1.55
94a -4.7369 103a 0.8204 1.35
94a -4.7369 105a 0.9999 15.15
94a -4.7369 106a 1.0589 7.66
94a -4.7369 107a 1.1609 2.04
94a -4.7369 108a 1.2280 6.2
94a -4.7369 109a 1.2881 15.62
94a -4.7369 110a 1.3460 8.65
94a -4.7369 111a 1.4189 5.87

61 singlet∆E (eV): 5.39Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 98a 0.1621 1.6
89a -5.9331 99a 0.3194 1.51
90a -5.8450 99a 0.3194 1.02
91a -5.7779 99a 0.3194 4.49
92a -5.7082 101a 0.6107 1.33
93a -5.4369 100a 0.5692 4.35
93a -5.4369 102a 0.7524 4.61
93a -5.4369 103a 0.8204 3.41
94a -4.7369 109a 1.2881 3.66
94a -4.7369 110a 1.3460 1.16

62 singlet∆E (eV): 5.41Osc. strength : 9.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 98a 0.1621 2.47
91a -5.7779 98a 0.1621 1.04
93a -5.4369 99a 0.3194 1.53
93a -5.4369 100a 0.5692 13.49
93a -5.4369 101a 0.6107 2.93
93a -5.4369 102a 0.7524 18.73
96a -4.7215 104a 0.9513 1.1
96a -4.7215 106a 1.0589 3.14
96a -4.7215 108a 1.2280 17.43
96a -4.7215 111a 1.4189 6.82

63 singlet∆E (eV): 5.43Osc. strength : 5.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 102a 0.7524 3.57
88a -6.1867 102a 0.7524 3.98
88a -6.1867 104a 0.9513 1.01
88a -6.1867 106a 1.0589 1.94
88a -6.1867 107a 1.1609 1.75
89a -5.9331 98a 0.1621 7.32
89a -5.9331 99a 0.3194 22.1
89a -5.9331 100a 0.5692 1.9
89a -5.9331 102a 0.7524 3.65
90a -5.8450 99a 0.3194 1.62

64 singlet∆E (eV): 5.44Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 102a 0.7524 1.52
89a -5.9331 99a 0.3194 1.9
91a -5.7779 100a 0.5692 1.2
93a -5.4369 99a 0.3194 1.83
93a -5.4369 100a 0.5692 2.3
93a -5.4369 101a 0.6107 1.95
93a -5.4369 102a 0.7524 1.71
94a -4.7369 104a 0.9513 1.65
94a -4.7369 105a 0.9999 2.83
94a -4.7369 106a 1.0589 2.42

65 singlet∆E (eV): 5.45Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1867 102a 0.7524 1.85
89a -5.9331 98a 0.1621 3.04
89a -5.9331 99a 0.3194 1.5
93a -5.4369 99a 0.3194 1.36
93a -5.4369 100a 0.5692 1.38
93a -5.4369 101a 0.6107 2.03
93a -5.4369 102a 0.7524 3.86
94a -4.7369 104a 0.9513 1.63
94a -4.7369 105a 0.9999 4.85
94a -4.7369 106a 1.0589 1.66

66 singlet∆E (eV): 5.46Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1867 102a 0.7524 1.25
89a -5.9331 99a 0.3194 4.23
90a -5.8450 98a 0.1621 1.18
90a -5.8450 99a 0.3194 1.59
91a -5.7779 99a 0.3194 1.47
92a -5.7082 99a 0.3194 1.38
93a -5.4369 100a 0.5692 7.11
93a -5.4369 101a 0.6107 1.98
93a -5.4369 102a 0.7524 2.49
94a -4.7369 108a 1.2280 1.19

67 singlet∆E (eV): 5.46Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 104a 0.9513 1.7
87a -6.2228 106a 1.0589 2.19
87a -6.2228 107a 1.1609 2.04
88a -6.1867 98a 0.1621 3.07
88a -6.1867 99a 0.3194 1.62
88a -6.1867 102a 0.7524 19.07
88a -6.1867 106a 1.0589 1.09
88a -6.1867 107a 1.1609 1.63
89a -5.9331 98a 0.1621 8.83
89a -5.9331 99a 0.3194 8.13

68 singlet∆E (eV): 5.48Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 4.73
87a -6.2228 102a 0.7524 14.8
87a -6.2228 104a 0.9513 5.03
87a -6.2228 106a 1.0589 3.03
87a -6.2228 107a 1.1609 1.91
87a -6.2228 108a 1.2280 1.23
88a -6.1867 98a 0.1621 4.59
88a -6.1867 102a 0.7524 6.29
88a -6.1867 104a 0.9513 3.38
88a -6.1867 106a 1.0589 2.19

69 singlet∆E (eV): 5.48Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1867 102a 0.7524 2.75
89a -5.9331 98a 0.1621 1.19
93a -5.4369 100a 0.5692 9.99
93a -5.4369 101a 0.6107 5.43
93a -5.4369 102a 0.7524 13.79
94a -4.7369 103a 0.8204 1.24
94a -4.7369 104a 0.9513 1.83
94a -4.7369 106a 1.0589 3.54
94a -4.7369 107a 1.1609 3.89
94a -4.7369 108a 1.2280 1.98

70 singlet∆E (eV): 5.49Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1867 102a 0.7524 2.06
93a -5.4369 100a 0.5692 4.51
93a -5.4369 101a 0.6107 1.8
93a -5.4369 102a 0.7524 7.54
94a -4.7369 103a 0.8204 1.88
94a -4.7369 104a 0.9513 2.92
94a -4.7369 107a 1.1609 9.28
94a -4.7369 108a 1.2280 1.62
94a -4.7369 109a 1.2881 12.98
94a -4.7369 110a 1.3460 6.56

71 singlet∆E (eV): 5.50Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7779 102a 0.7524 1.72
93a -5.4369 101a 0.6107 1.26
94a -4.7369 110a 1.3460 1.67
94a -4.7369 111a 1.4189 1.74
94a -4.7369 112a 1.4676 1.58
95a -4.7221 111a 1.4189 1.21
96a -4.7215 109a 1.2881 2.28
96a -4.7215 110a 1.3460 12.1
96a -4.7215 111a 1.4189 13.48
96a -4.7215 112a 1.4676 15.37

72 singlet∆E (eV): 5.52Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -5.4369 102a 0.7524 1.56
94a -4.7369 107a 1.1609 2.38
94a -4.7369 110a 1.3460 4.6
94a -4.7369 111a 1.4189 2.53
94a -4.7369 112a 1.4676 1.6
95a -4.7221 103a 0.8204 1.31
95a -4.7221 106a 1.0589 2.55
95a -4.7221 108a 1.2280 10.72
95a -4.7221 109a 1.2881 10.51
95a -4.7221 111a 1.4189 3.88

73 singlet∆E (eV): 5.52Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 99a 0.3194 6.59
92a -5.7082 99a 0.3194 2.4
93a -5.4369 101a 0.6107 12.1
94a -4.7369 110a 1.3460 2.19
94a -4.7369 111a 1.4189 1.85
95a -4.7221 106a 1.0589 1.02
95a -4.7221 107a 1.1609 4.68
95a -4.7221 108a 1.2280 8.58
95a -4.7221 109a 1.2881 1.09
95a -4.7221 110a 1.3460 10.54

74 singlet∆E (eV): 5.53Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1867 99a 0.3194 1.17
90a -5.8450 99a 0.3194 12.89
91a -5.7779 100a 0.5692 2.28
91a -5.7779 102a 0.7524 1.27
92a -5.7082 99a 0.3194 2.75
92a -5.7082 102a 0.7524 5.5
93a -5.4369 100a 0.5692 2.86
93a -5.4369 101a 0.6107 17.94
93a -5.4369 102a 0.7524 2.32
93a -5.4369 106a 1.0589 2.07

75 singlet∆E (eV): 5.53Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 99a 0.3194 2.38
92a -5.7082 100a 0.5692 1.08
93a -5.4369 101a 0.6107 5.74
93a -5.4369 102a 0.7524 1.49
94a -4.7369 104a 0.9513 1.2
94a -4.7369 106a 1.0589 1.28
94a -4.7369 107a 1.1609 10.27
94a -4.7369 109a 1.2881 1.22
94a -4.7369 110a 1.3460 17.34
94a -4.7369 111a 1.4189 16.29

76 singlet∆E (eV): 5.56Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1867 98a 0.1621 1.77
88a -6.1867 99a 0.3194 2.66
89a -5.9331 99a 0.3194 1.42
90a -5.8450 99a 0.3194 4.51
91a -5.7779 99a 0.3194 1.73
91a -5.7779 102a 0.7524 5.25
92a -5.7082 100a 0.5692 3.47
92a -5.7082 102a 0.7524 16.59
93a -5.4369 100a 0.5692 5.55
93a -5.4369 101a 0.6107 2.71

77 singlet∆E (eV): 5.58Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 99a 0.3194 6.94
88a -6.1867 101a 0.6107 1.79
89a -5.9331 99a 0.3194 4.37
89a -5.9331 100a 0.5692 1.23
90a -5.8450 99a 0.3194 5.17
90a -5.8450 100a 0.5692 1.75
91a -5.7779 99a 0.3194 4.47
91a -5.7779 100a 0.5692 13.69
91a -5.7779 104a 0.9513 1.07
92a -5.7082 100a 0.5692 26.5

78 singlet∆E (eV): 5.61Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 1.27
89a -5.9331 102a 0.7524 3.16
90a -5.8450 100a 0.5692 1.66
90a -5.8450 102a 0.7524 3.16
91a -5.7779 102a 0.7524 2.82
92a -5.7082 102a 0.7524 2.66
92a -5.7082 103a 0.8204 1.1
92a -5.7082 104a 0.9513 1.3
93a -5.4369 103a 0.8204 16.15
93a -5.4369 104a 0.9513 2.42

79 singlet∆E (eV): 5.62Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 102a 0.7524 1.13
90a -5.8450 100a 0.5692 1.2
90a -5.8450 102a 0.7524 3.45
91a -5.7779 100a 0.5692 2.23
92a -5.7082 100a 0.5692 6.04
92a -5.7082 101a 0.6107 6.25
92a -5.7082 102a 0.7524 1.21
93a -5.4369 100a 0.5692 1.29
93a -5.4369 103a 0.8204 1.43
93a -5.4369 104a 0.9513 2.24

80 singlet∆E (eV): 5.63Osc. strength : 6.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 99a 0.3194 1.86
90a -5.8450 99a 0.3194 1.37
90a -5.8450 102a 0.7524 2.27
91a -5.7779 102a 0.7524 1.81
92a -5.7082 99a 0.3194 1.22
92a -5.7082 100a 0.5692 1.69
92a -5.7082 101a 0.6107 3.45
93a -5.4369 103a 0.8204 46.2
93a -5.4369 104a 0.9513 1.06
93a -5.4369 106a 1.0589 1.47

81 singlet∆E (eV): 5.64Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 1.13
88a -6.1867 98a 0.1621 4.08
88a -6.1867 99a 0.3194 1.65
90a -5.8450 102a 0.7524 1.25
93a -5.4369 103a 0.8204 4.12
94a -4.7369 112a 1.4676 3.34
95a -4.7221 106a 1.0589 1.68
95a -4.7221 107a 1.1609 1.17
95a -4.7221 108a 1.2280 7.15
95a -4.7221 110a 1.3460 17.56

82 singlet∆E (eV): 5.64Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 4.38
87a -6.2228 99a 0.3194 1.08
89a -5.9331 99a 0.3194 2.41
91a -5.7779 102a 0.7524 3.44
92a -5.7082 101a 0.6107 3.72
94a -4.7369 108a 1.2280 1.56
94a -4.7369 111a 1.4189 2.9
94a -4.7369 112a 1.4676 12.34
94a -4.7369 113a 1.5803 3.77
94a -4.7369 115a 1.8619 2.03

83 singlet∆E (eV): 5.64Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 2.87
88a -6.1867 98a 0.1621 5.26
89a -5.9331 99a 0.3194 1.13
91a -5.7779 102a 0.7524 2.17
94a -4.7369 111a 1.4189 2.73
94a -4.7369 112a 1.4676 15.92
94a -4.7369 113a 1.5803 21.31
94a -4.7369 115a 1.8619 2.46
94a -4.7369 117a 1.9261 1.06
94a -4.7369 119a 2.1875 1.58

84 singlet∆E (eV): 5.66Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 1.7
87a -6.2228 102a 0.7524 1.49
88a -6.1867 98a 0.1621 2.29
90a -5.8450 100a 0.5692 8.14
90a -5.8450 102a 0.7524 2.21
91a -5.7779 99a 0.3194 1.96
91a -5.7779 102a 0.7524 4.23
92a -5.7082 101a 0.6107 6.1
92a -5.7082 102a 0.7524 1.52
92a -5.7082 104a 0.9513 1.33

85 singlet∆E (eV): 5.66Osc. strength : 2.38E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1867 98a 0.1621 2.03
88a -6.1867 99a 0.3194 1.38
91a -5.7779 102a 0.7524 1.92
92a -5.7082 102a 0.7524 1.35
93a -5.4369 104a 0.9513 1.57
93a -5.4369 106a 1.0589 1.45
94a -4.7369 111a 1.4189 1.03
95a -4.7221 110a 1.3460 1.31
95a -4.7221 111a 1.4189 1.29
96a -4.7215 109a 1.2881 1.02

86 singlet∆E (eV): 5.67Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 1.58
90a -5.8450 100a 0.5692 6.6
90a -5.8450 102a 0.7524 1.4
92a -5.7082 101a 0.6107 4.18
92a -5.7082 102a 0.7524 1.19
93a -5.4369 104a 0.9513 1.77
93a -5.4369 105a 0.9999 2.26
93a -5.4369 107a 1.1609 1.22
93a -5.4369 109a 1.2881 1.51
95a -4.7221 105a 0.9999 1.69

87 singlet∆E (eV): 5.68Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 98a 0.1621 2.54
87a -6.2228 98a 0.1621 3.8
87a -6.2228 99a 0.3194 1.48
88a -6.1867 98a 0.1621 25.35
88a -6.1867 102a 0.7524 1.13
89a -5.9331 99a 0.3194 1.46
90a -5.8450 99a 0.3194 1.39
92a -5.7082 100a 0.5692 12.21
92a -5.7082 101a 0.6107 6.81
92a -5.7082 102a 0.7524 2.7

88 singlet∆E (eV): 5.68Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 6
87a -6.2228 100a 0.5692 1.8
87a -6.2228 101a 0.6107 1.75
88a -6.1867 98a 0.1621 9.64
88a -6.1867 99a 0.3194 15.1
88a -6.1867 100a 0.5692 1.02
88a -6.1867 102a 0.7524 3.21
89a -5.9331 100a 0.5692 1.43
89a -5.9331 101a 0.6107 1.95
90a -5.8450 100a 0.5692 2.1

89 singlet∆E (eV): 5.70Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 98a 0.1621 1.35
87a -6.2228 98a 0.1621 2.12
87a -6.2228 99a 0.3194 4.54
87a -6.2228 102a 0.7524 1.32
88a -6.1867 98a 0.1621 4.47
89a -5.9331 99a 0.3194 2.6
91a -5.7779 100a 0.5692 6.49
91a -5.7779 102a 0.7524 1.4
92a -5.7082 100a 0.5692 10.08
92a -5.7082 102a 0.7524 7.09

90 singlet∆E (eV): 5.71Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 98a 0.1621 2.74
87a -6.2228 98a 0.1621 5.56
87a -6.2228 99a 0.3194 2.07
87a -6.2228 102a 0.7524 1.04
88a -6.1867 98a 0.1621 3.39
88a -6.1867 99a 0.3194 2.24
91a -5.7779 100a 0.5692 1.96
91a -5.7779 101a 0.6107 3.96
92a -5.7082 100a 0.5692 1.78
92a -5.7082 101a 0.6107 4.23

91 singlet∆E (eV): 5.71Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -5.7779 100a 0.5692 1.09
92a -5.7082 101a 0.6107 1.49
93a -5.4369 105a 0.9999 2.44
94a -4.7369 112a 1.4676 3.74
94a -4.7369 114a 1.7054 2.62
95a -4.7221 108a 1.2280 2.56
95a -4.7221 110a 1.3460 1.1
95a -4.7221 112a 1.4676 3.99
95a -4.7221 113a 1.5803 5.17
95a -4.7221 114a 1.7054 15.4

92 singlet∆E (eV): 5.73Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1867 98a 0.1621 1.17
88a -6.1867 99a 0.3194 2.06
92a -5.7082 101a 0.6107 1.52
92a -5.7082 102a 0.7524 1.37
94a -4.7369 108a 1.2280 1.54
94a -4.7369 112a 1.4676 3.47
94a -4.7369 114a 1.7054 1.41
95a -4.7221 113a 1.5803 2.26
95a -4.7221 114a 1.7054 3.32
96a -4.7215 110a 1.3460 4.12

93 singlet∆E (eV): 5.73Osc. strength : 5.52E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 1.73
86a -6.4596 98a 0.1621 1.26
87a -6.2228 98a 0.1621 25.11
88a -6.1867 98a 0.1621 8.02
88a -6.1867 99a 0.3194 2.56
89a -5.9331 100a 0.5692 2.17
89a -5.9331 102a 0.7524 4.51
90a -5.8450 100a 0.5692 1.3
90a -5.8450 101a 0.6107 1.39
90a -5.8450 102a 0.7524 2.2

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 2.23
88a -6.1867 99a 0.3194 4.08
89a -5.9331 101a 0.6107 2.8
90a -5.8450 100a 0.5692 2.51
91a -5.7779 99a 0.3194 3.99
91a -5.7779 100a 0.5692 10.37
91a -5.7779 101a 0.6107 17.81
91a -5.7779 102a 0.7524 5.36
91a -5.7779 103a 0.8204 1.16
92a -5.7082 99a 0.3194 4.55

95 singlet∆E (eV): 5.75Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 102a 0.7524 1.01
90a -5.8450 100a 0.5692 1.58
92a -5.7082 106a 1.0589 1.45
94a -4.7369 106a 1.0589 1.1
94a -4.7369 109a 1.2881 6.43
94a -4.7369 110a 1.3460 2.99
94a -4.7369 111a 1.4189 17.68
94a -4.7369 112a 1.4676 1.06
94a -4.7369 113a 1.5803 17.61
94a -4.7369 114a 1.7054 6.88

96 singlet∆E (eV): 5.75Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 98a 0.1621 5.59
87a -6.2228 99a 0.3194 5.09
88a -6.1867 99a 0.3194 3.8
88a -6.1867 101a 0.6107 1.97
89a -5.9331 102a 0.7524 2.29
90a -5.8450 100a 0.5692 1.93
90a -5.8450 101a 0.6107 14.71
91a -5.7779 101a 0.6107 7.09
92a -5.7082 100a 0.5692 1.92
93a -5.4369 104a 0.9513 5.13

97 singlet∆E (eV): 5.77Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 99a 0.3194 2.95
90a -5.8450 100a 0.5692 9.49
90a -5.8450 101a 0.6107 3.71
90a -5.8450 102a 0.7524 1.36
91a -5.7779 101a 0.6107 15.3
91a -5.7779 102a 0.7524 4.1
91a -5.7779 103a 0.8204 1.05
92a -5.7082 102a 0.7524 4.14
92a -5.7082 104a 0.9513 1.71
92a -5.7082 106a 1.0589 1.26

98 singlet∆E (eV): 5.78Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 1.57
85a -6.6262 98a 0.1621 1.7
87a -6.2228 98a 0.1621 9.64
87a -6.2228 102a 0.7524 4.81
88a -6.1867 99a 0.3194 1.9
88a -6.1867 101a 0.6107 1.05
89a -5.9331 99a 0.3194 2.18
89a -5.9331 102a 0.7524 2.33
90a -5.8450 100a 0.5692 2.21
90a -5.8450 101a 0.6107 2.02

99 singlet∆E (eV): 5.78Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 2.49
86a -6.4596 98a 0.1621 29.24
88a -6.1867 98a 0.1621 9.48
88a -6.1867 99a 0.3194 5.65
88a -6.1867 102a 0.7524 2.21
90a -5.8450 100a 0.5692 1.56
90a -5.8450 102a 0.7524 2.73
90a -5.8450 103a 0.8204 2.33
91a -5.7779 101a 0.6107 1.23
92a -5.7082 100a 0.5692 2.65

100 singlet∆E (eV): 5.79Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 98a 0.1621 7.23
87a -6.2228 98a 0.1621 1.56
87a -6.2228 99a 0.3194 1.79
88a -6.1867 98a 0.1621 1.67
89a -5.9331 99a 0.3194 1.63
90a -5.8450 101a 0.6107 1.46
90a -5.8450 102a 0.7524 1.24
90a -5.8450 103a 0.8204 1.05
91a -5.7779 100a 0.5692 1.29
92a -5.7082 101a 0.6107 1.49

101 singlet∆E (eV): 5.80Osc. strength : 6.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 98a 0.1621 16.55
87a -6.2228 99a 0.3194 1.35
89a -5.9331 101a 0.6107 1.01
90a -5.8450 100a 0.5692 14.92
90a -5.8450 101a 0.6107 6.98
91a -5.7779 101a 0.6107 2.37
91a -5.7779 103a 0.8204 17.27
92a -5.7082 103a 0.8204 6.82
93a -5.4369 99a 0.3194 1.32
93a -5.4369 104a 0.9513 1.82

102 singlet∆E (eV): 5.81Osc. strength : 9.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 98a 0.1621 2.61
87a -6.2228 99a 0.3194 6.14
87a -6.2228 100a 0.5692 1.5
88a -6.1867 99a 0.3194 4.23
88a -6.1867 100a 0.5692 1.5
89a -5.9331 99a 0.3194 2.52
89a -5.9331 102a 0.7524 1.45
89a -5.9331 105a 0.9999 1.02
89a -5.9331 106a 1.0589 2.09
90a -5.8450 100a 0.5692 2.04

103 singlet∆E (eV): 5.82Osc. strength : 7.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 98a 0.1621 1.35
87a -6.2228 98a 0.1621 2.65
87a -6.2228 102a 0.7524 1.18
90a -5.8450 100a 0.5692 6.77
90a -5.8450 101a 0.6107 5.62
90a -5.8450 102a 0.7524 18.97
90a -5.8450 103a 0.8204 1.68
90a -5.8450 108a 1.2280 1.04
91a -5.7779 102a 0.7524 2.05
92a -5.7082 102a 0.7524 2.96

104 singlet∆E (eV): 5.83Osc. strength : 7.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 2.83
86a -6.4596 98a 0.1621 9.33
86a -6.4596 99a 0.3194 1.44
87a -6.2228 99a 0.3194 5.3
88a -6.1867 99a 0.3194 3.12
88a -6.1867 101a 0.6107 1.45
89a -5.9331 100a 0.5692 1.84
90a -5.8450 101a 0.6107 11.22
90a -5.8450 102a 0.7524 3.41
91a -5.7779 101a 0.6107 5.88

105 singlet∆E (eV): 5.83Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 101a 0.6107 6.6
91a -5.7779 103a 0.8204 1.66
91a -5.7779 106a 1.0589 2.04
92a -5.7082 101a 0.6107 1.05
94a -4.7369 108a 1.2280 1.69
94a -4.7369 109a 1.2881 1.18
94a -4.7369 110a 1.3460 3.41
94a -4.7369 111a 1.4189 2.5
94a -4.7369 112a 1.4676 4.43
94a -4.7369 113a 1.5803 7.88

106 singlet∆E (eV): 5.84Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 2.66
85a -6.6262 98a 0.1621 1.25
85a -6.6262 107a 1.1609 1.31
86a -6.4596 99a 0.3194 1.3
86a -6.4596 102a 0.7524 3.68
87a -6.2228 99a 0.3194 1.83
87a -6.2228 100a 0.5692 1.01
87a -6.2228 106a 1.0589 1.47
88a -6.1867 109a 1.2881 1.2
89a -5.9331 103a 0.8204 1.18

107 singlet∆E (eV): 5.86Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 98a 0.1621 4.91
87a -6.2228 98a 0.1621 1.59
87a -6.2228 99a 0.3194 2.46
90a -5.8450 101a 0.6107 4.42
91a -5.7779 103a 0.8204 10.1
92a -5.7082 101a 0.6107 1.01
92a -5.7082 103a 0.8204 9.7
92a -5.7082 104a 0.9513 1.29
92a -5.7082 107a 1.1609 2.15
93a -5.4369 105a 0.9999 2.05

108 singlet∆E (eV): 5.86Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 5.83
85a -6.6262 98a 0.1621 1.29
86a -6.4596 102a 0.7524 1.51
87a -6.2228 98a 0.1621 2.76
87a -6.2228 99a 0.3194 9.03
87a -6.2228 100a 0.5692 3.33
87a -6.2228 102a 0.7524 1.7
88a -6.1867 101a 0.6107 1.61
89a -5.9331 100a 0.5692 2.48
89a -5.9331 106a 1.0589 1.51

109 singlet∆E (eV): 5.87Osc. strength : 9.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 1.18
86a -6.4596 98a 0.1621 3.09
87a -6.2228 99a 0.3194 2.03
89a -5.9331 99a 0.3194 2.4
89a -5.9331 100a 0.5692 3.15
90a -5.8450 99a 0.3194 1.52
90a -5.8450 100a 0.5692 2.66
90a -5.8450 102a 0.7524 19.64
91a -5.7779 100a 0.5692 5.48
92a -5.7082 103a 0.8204 8.11

110 singlet∆E (eV): 5.88Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 98a 0.1621 1.47
86a -6.4596 102a 0.7524 1.1
87a -6.2228 109a 1.2881 3.04
87a -6.2228 111a 1.4189 2.4
88a -6.1867 100a 0.5692 1.1
88a -6.1867 106a 1.0589 10.34
88a -6.1867 107a 1.1609 3.75
88a -6.1867 108a 1.2280 4.25
89a -5.9331 99a 0.3194 1.61
89a -5.9331 100a 0.5692 7.34

111 singlet∆E (eV): 5.90Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 1.45
85a -6.6262 98a 0.1621 1.3
86a -6.4596 98a 0.1621 1.3
86a -6.4596 102a 0.7524 2.27
87a -6.2228 99a 0.3194 2.5
88a -6.1867 99a 0.3194 3.19
89a -5.9331 99a 0.3194 5.65
89a -5.9331 100a 0.5692 23.64
89a -5.9331 101a 0.6107 3.19
89a -5.9331 102a 0.7524 3.19

112 singlet∆E (eV): 5.91Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 1.36
89a -5.9331 101a 0.6107 6.47
89a -5.9331 103a 0.8204 6.15
89a -5.9331 106a 1.0589 1.25
90a -5.8450 100a 0.5692 1.45
90a -5.8450 102a 0.7524 1.15
90a -5.8450 103a 0.8204 5.12
90a -5.8450 105a 0.9999 1.13
91a -5.7779 101a 0.6107 1.1
91a -5.7779 103a 0.8204 1.8

113 singlet∆E (eV): 5.91Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 3.08
86a -6.4596 98a 0.1621 2.03
86a -6.4596 102a 0.7524 2.57
87a -6.2228 106a 1.0589 2.53
87a -6.2228 107a 1.1609 3.02
87a -6.2228 108a 1.2280 2.66
88a -6.1867 99a 0.3194 1.59
88a -6.1867 109a 1.2881 2.57
88a -6.1867 111a 1.4189 1.35
89a -5.9331 101a 0.6107 5.93

114 singlet∆E (eV): 5.92Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 1.31
87a -6.2228 107a 1.1609 1.48
87a -6.2228 109a 1.2881 3.56
87a -6.2228 110a 1.3460 1.13
87a -6.2228 111a 1.4189 1.88
88a -6.1867 100a 0.5692 1.5
88a -6.1867 106a 1.0589 7.14
88a -6.1867 107a 1.1609 3.43
88a -6.1867 108a 1.2280 4.66
89a -5.9331 99a 0.3194 1.02

115 singlet∆E (eV): 5.93Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 2.13
88a -6.1867 99a 0.3194 1.13
89a -5.9331 100a 0.5692 9.02
89a -5.9331 106a 1.0589 1.08
90a -5.8450 101a 0.6107 3.76
91a -5.7779 102a 0.7524 1.3
91a -5.7779 103a 0.8204 10.8
93a -5.4369 105a 0.9999 3.07
93a -5.4369 107a 1.1609 8.3
93a -5.4369 110a 1.3460 2.11

116 singlet∆E (eV): 5.94Osc. strength : 6.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 99a 0.3194 1.49
87a -6.2228 106a 1.0589 3.05
87a -6.2228 108a 1.2280 1.24
88a -6.1867 99a 0.3194 3.89
88a -6.1867 109a 1.2881 1.07
88a -6.1867 111a 1.4189 1.1
89a -5.9331 101a 0.6107 13.84
90a -5.8450 101a 0.6107 1.75
91a -5.7779 104a 0.9513 2.04
92a -5.7082 104a 0.9513 3.49

117 singlet∆E (eV): 5.94Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 3.31
85a -6.6262 98a 0.1621 2.32
86a -6.4596 99a 0.3194 2
86a -6.4596 102a 0.7524 1.07
89a -5.9331 103a 0.8204 2.78
90a -5.8450 100a 0.5692 1.18
90a -5.8450 101a 0.6107 3.28
90a -5.8450 102a 0.7524 4.36
91a -5.7779 103a 0.8204 6.53
91a -5.7779 106a 1.0589 1.16

118 singlet∆E (eV): 5.95Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 99a 0.3194 1.93
87a -6.2228 106a 1.0589 1.68
88a -6.1867 109a 1.2881 1.3
89a -5.9331 100a 0.5692 2.57
89a -5.9331 101a 0.6107 11.55
89a -5.9331 102a 0.7524 1.39
89a -5.9331 103a 0.8204 2.57
90a -5.8450 102a 0.7524 1.28
91a -5.7779 103a 0.8204 8.43
91a -5.7779 105a 0.9999 1.95

119 singlet∆E (eV): 5.96Osc. strength : 9.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 11.97
86a -6.4596 99a 0.3194 2
86a -6.4596 107a 1.1609 1.21
89a -5.9331 103a 0.8204 1.03
90a -5.8450 103a 0.8204 5.43
91a -5.7779 105a 0.9999 1.15
91a -5.7779 106a 1.0589 2.75
91a -5.7779 108a 1.2280 1.11
92a -5.7082 103a 0.8204 1.47
92a -5.7082 109a 1.2881 1.45

120 singlet∆E (eV): 5.96Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 1.53
90a -5.8450 101a 0.6107 3.99
90a -5.8450 102a 0.7524 1.44
90a -5.8450 103a 0.8204 2.66
92a -5.7082 101a 0.6107 1.37
92a -5.7082 105a 0.9999 3.52
93a -5.4369 104a 0.9513 10.23
93a -5.4369 106a 1.0589 5.87
93a -5.4369 107a 1.1609 13.64
93a -5.4369 108a 1.2280 1.77

121 singlet∆E (eV): 5.97Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 1.34
89a -5.9331 99a 0.3194 1.5
89a -5.9331 101a 0.6107 1.23
90a -5.8450 101a 0.6107 2.24
90a -5.8450 103a 0.8204 31.13
93a -5.4369 105a 0.9999 4.36
93a -5.4369 109a 1.2881 4.75
94a -4.7369 115a 1.8619 3.41
94a -4.7369 116a 1.8748 4.97
94a -4.7369 123a 2.5497 1.15

122 singlet∆E (eV): 5.98Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 2.16
89a -5.9331 103a 0.8204 1.05
90a -5.8450 100a 0.5692 1.94
90a -5.8450 102a 0.7524 1.34
91a -5.7779 103a 0.8204 2.17
91a -5.7779 106a 1.0589 5.87
91a -5.7779 107a 1.1609 1.54
92a -5.7082 106a 1.0589 4.3
93a -5.4369 106a 1.0589 2.1
93a -5.4369 107a 1.1609 1.96

123 singlet∆E (eV): 5.98Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -5.8450 102a 0.7524 1.97
90a -5.8450 103a 0.8204 5.65
93a -5.4369 106a 1.0589 1.39
93a -5.4369 107a 1.1609 2.6
93a -5.4369 108a 1.2280 1.76
94a -4.7369 109a 1.2881 1.01
94a -4.7369 110a 1.3460 1.26
94a -4.7369 112a 1.4676 1.97
94a -4.7369 113a 1.5803 3.27
94a -4.7369 115a 1.8619 1.04

124 singlet∆E (eV): 5.99Osc. strength : 1.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 3.93
86a -6.4596 102a 0.7524 1.11
89a -5.9331 101a 0.6107 1.89
89a -5.9331 103a 0.8204 5.75
90a -5.8450 104a 0.9513 2.26
90a -5.8450 106a 1.0589 1.05
91a -5.7779 105a 0.9999 1.1
91a -5.7779 106a 1.0589 2.6
92a -5.7082 104a 0.9513 1.06
92a -5.7082 105a 0.9999 1.5

125 singlet∆E (eV): 6.01Osc. strength : 4.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 1.12
85a -6.6262 102a 0.7524 1.01
86a -6.4596 99a 0.3194 21.84
86a -6.4596 102a 0.7524 1.77
88a -6.1867 101a 0.6107 1.65
89a -5.9331 100a 0.5692 1.74
89a -5.9331 101a 0.6107 8.73
89a -5.9331 103a 0.8204 13.91
91a -5.7779 103a 0.8204 1.24
92a -5.7082 104a 0.9513 5.21

126 singlet∆E (eV): 6.02Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 2.59
85a -6.6262 102a 0.7524 1.23
86a -6.4596 102a 0.7524 2.61
86a -6.4596 107a 1.1609 1.74
89a -5.9331 102a 0.7524 1.78
89a -5.9331 103a 0.8204 2.83
90a -5.8450 104a 0.9513 2.69
91a -5.7779 102a 0.7524 1.24
91a -5.7779 106a 1.0589 7.61
91a -5.7779 107a 1.1609 3.39

127 singlet∆E (eV): 6.03Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 9.03
85a -6.6262 98a 0.1621 17.56
86a -6.4596 99a 0.3194 6.3
89a -5.9331 100a 0.5692 1.76
89a -5.9331 101a 0.6107 2.3
89a -5.9331 103a 0.8204 10.03
89a -5.9331 106a 1.0589 1.9
90a -5.8450 105a 0.9999 1.42
91a -5.7779 106a 1.0589 1.15
92a -5.7082 104a 0.9513 1.92

128 singlet∆E (eV): 6.04Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 1.72
85a -6.6262 98a 0.1621 1.9
86a -6.4596 99a 0.3194 3.64
86a -6.4596 106a 1.0589 2.73
86a -6.4596 108a 1.2280 1.53
88a -6.1867 106a 1.0589 1.11
89a -5.9331 103a 0.8204 7.54
90a -5.8450 104a 0.9513 1.34
91a -5.7779 101a 0.6107 1.22
91a -5.7779 106a 1.0589 7.56

129 singlet∆E (eV): 6.05Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 3.1
90a -5.8450 103a 0.8204 1.27
90a -5.8450 104a 0.9513 4.35
90a -5.8450 106a 1.0589 2.69
92a -5.7082 105a 0.9999 3.54
92a -5.7082 106a 1.0589 5.13
93a -5.4369 107a 1.1609 1.02
93a -5.4369 108a 1.2280 1.96
93a -5.4369 109a 1.2881 8.55
93a -5.4369 110a 1.3460 4.07

130 singlet∆E (eV): 6.06Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 2.75
85a -6.6262 98a 0.1621 1.71
86a -6.4596 99a 0.3194 2.37
90a -5.8450 104a 0.9513 2.94
91a -5.7779 103a 0.8204 2.68
92a -5.7082 106a 1.0589 2.71
94a -4.7369 115a 1.8619 1.72
94a -4.7369 117a 1.9261 1.16
94a -4.7369 118a 1.9877 3.11
95a -4.7221 115a 1.8619 1.43

131 singlet∆E (eV): 6.07Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -4.7221 110a 1.3460 2.56
95a -4.7221 113a 1.5803 6.64
95a -4.7221 115a 1.8619 18.75
95a -4.7221 116a 1.8748 7.67
95a -4.7221 117a 1.9261 28.12
95a -4.7221 118a 1.9877 4.99
95a -4.7221 119a 2.1875 6.54
95a -4.7221 123a 2.5497 1.6
95a -4.7221 124a 2.6597 3.6
96a -4.7215 116a 1.8748 1.1

132 singlet∆E (eV): 6.08Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 2.28
85a -6.6262 98a 0.1621 6.43
85a -6.6262 99a 0.3194 2.15
87a -6.2228 99a 0.3194 1.23
87a -6.2228 101a 0.6107 1.18
88a -6.1867 99a 0.3194 1.66
88a -6.1867 101a 0.6107 1.82
89a -5.9331 101a 0.6107 2.17
89a -5.9331 103a 0.8204 3.39
90a -5.8450 103a 0.8204 2.16

133 singlet∆E (eV): 6.08Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 100a 0.5692 1.06
87a -6.2228 102a 0.7524 2.53
87a -6.2228 108a 1.2280 1.19
89a -5.9331 102a 0.7524 6.68
89a -5.9331 103a 0.8204 5.65
90a -5.8450 100a 0.5692 1.42
90a -5.8450 106a 1.0589 3.11
91a -5.7779 104a 0.9513 6.15
91a -5.7779 109a 1.2881 1.93
91a -5.7779 110a 1.3460 1.68

134 singlet∆E (eV): 6.09Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 1.24
85a -6.6262 98a 0.1621 1.16
85a -6.6262 99a 0.3194 3.47
86a -6.4596 99a 0.3194 4.3
86a -6.4596 102a 0.7524 4.12
89a -5.9331 106a 1.0589 1.19
90a -5.8450 100a 0.5692 1.19
90a -5.8450 104a 0.9513 6.29
90a -5.8450 106a 1.0589 9.12
91a -5.7779 107a 1.1609 1.84

135 singlet∆E (eV): 6.10Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 1.06
85a -6.6262 98a 0.1621 2.15
85a -6.6262 99a 0.3194 1.27
89a -5.9331 103a 0.8204 3.4
92a -5.7082 105a 0.9999 5.92
93a -5.4369 108a 1.2280 3.72
93a -5.4369 109a 1.2881 7.4
94a -4.7369 114a 1.7054 4
94a -4.7369 117a 1.9261 4.92
95a -4.7221 116a 1.8748 1.2

136 singlet∆E (eV): 6.11Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 4.37
85a -6.6262 98a 0.1621 2.94
85a -6.6262 99a 0.3194 4.23
86a -6.4596 99a 0.3194 5.95
86a -6.4596 106a 1.0589 1.27
87a -6.2228 100a 0.5692 1.57
87a -6.2228 106a 1.0589 1.78
88a -6.1867 101a 0.6107 2.19
88a -6.1867 106a 1.0589 1.09
89a -5.9331 106a 1.0589 1.57

137 singlet∆E (eV): 6.12Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 2.01
84a -6.7287 99a 0.3194 12.63
84a -6.7287 100a 0.5692 3.48
85a -6.6262 98a 0.1621 2.65
85a -6.6262 99a 0.3194 14.22
85a -6.6262 100a 0.5692 2.29
86a -6.4596 99a 0.3194 3.55
86a -6.4596 101a 0.6107 1
87a -6.2228 99a 0.3194 2.67
88a -6.1867 100a 0.5692 13.62

138 singlet∆E (eV): 6.12Osc. strength : 5.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 99a 0.3194 1.05
86a -6.4596 102a 0.7524 1.41
87a -6.2228 99a 0.3194 1.24
87a -6.2228 100a 0.5692 8.17
87a -6.2228 103a 0.8204 1.04
88a -6.1867 99a 0.3194 2.58
89a -5.9331 101a 0.6107 2.41
89a -5.9331 102a 0.7524 1.23
89a -5.9331 106a 1.0589 4.1
89a -5.9331 107a 1.1609 1.14

139 singlet∆E (eV): 6.13Osc. strength : 9.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 98a 0.1621 2.65
85a -6.6262 98a 0.1621 4.19
86a -6.4596 99a 0.3194 5.37
89a -5.9331 102a 0.7524 4.48
89a -5.9331 103a 0.8204 1.66
90a -5.8450 104a 0.9513 1.92
91a -5.7779 104a 0.9513 2.52
92a -5.7082 104a 0.9513 2.15
92a -5.7082 105a 0.9999 1.27
92a -5.7082 107a 1.1609 1.73

140 singlet∆E (eV): 6.13Osc. strength : 7.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 1.58
86a -6.4596 99a 0.3194 1.62
87a -6.2228 100a 0.5692 1.27
90a -5.8450 104a 0.9513 3.68
91a -5.7779 104a 0.9513 1.81
91a -5.7779 106a 1.0589 1.7
92a -5.7082 105a 0.9999 2.71
93a -5.4369 108a 1.2280 1.83
93a -5.4369 109a 1.2881 7.95
94a -4.7369 114a 1.7054 7.69

141 singlet∆E (eV): 6.14Osc. strength : 3.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 100a 0.5692 1.61
87a -6.2228 102a 0.7524 1.22
89a -5.9331 100a 0.5692 1.13
89a -5.9331 102a 0.7524 1.74
90a -5.8450 104a 0.9513 1.37
91a -5.7779 104a 0.9513 6.64
91a -5.7779 106a 1.0589 1.19
92a -5.7082 104a 0.9513 1.55
92a -5.7082 105a 0.9999 1.96
93a -5.4369 107a 1.1609 1.08

142 singlet∆E (eV): 6.14Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 1.02
85a -6.6262 99a 0.3194 2.66
87a -6.2228 99a 0.3194 1.74
87a -6.2228 100a 0.5692 1.45
88a -6.1867 101a 0.6107 2.83
89a -5.9331 102a 0.7524 2.24
90a -5.8450 104a 0.9513 10.82
90a -5.8450 106a 1.0589 2.51
90a -5.8450 107a 1.1609 1.07
91a -5.7779 104a 0.9513 2.03

143 singlet∆E (eV): 6.14Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 99a 0.3194 4.94
87a -6.2228 100a 0.5692 3.17
88a -6.1867 100a 0.5692 1.11
88a -6.1867 101a 0.6107 6.47
89a -5.9331 102a 0.7524 1.06
91a -5.7779 105a 0.9999 1.67
92a -5.7082 107a 1.1609 1.07
94a -4.7369 117a 1.9261 1.91
95a -4.7221 116a 1.8748 21.81
95a -4.7221 117a 1.9261 12.9

144 singlet∆E (eV): 6.15Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 2.02
86a -6.4596 99a 0.3194 1.6
87a -6.2228 99a 0.3194 1.62
87a -6.2228 100a 0.5692 1.28
87a -6.2228 102a 0.7524 1.24
87a -6.2228 103a 0.8204 1.36
88a -6.1867 101a 0.6107 4.95
89a -5.9331 102a 0.7524 3.05
89a -5.9331 106a 1.0589 2.98
90a -5.8450 104a 0.9513 2.14

145 singlet∆E (eV): 6.16Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 99a 0.3194 2.85
87a -6.2228 99a 0.3194 2.59
88a -6.1867 101a 0.6107 6.29
89a -5.9331 105a 0.9999 1.27
91a -5.7779 105a 0.9999 4.81
95a -4.7221 112a 1.4676 4.9
95a -4.7221 116a 1.8748 3.32
95a -4.7221 117a 1.9261 13.81
95a -4.7221 118a 1.9877 6.68
95a -4.7221 119a 2.1875 20.2

146 singlet∆E (eV): 6.17Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 2.33
86a -6.4596 102a 0.7524 2.35
89a -5.9331 101a 0.6107 1.47
89a -5.9331 107a 1.1609 1.3
90a -5.8450 101a 0.6107 1.18
90a -5.8450 104a 0.9513 1.71
90a -5.8450 106a 1.0589 7.1
90a -5.8450 107a 1.1609 3.18
91a -5.7779 104a 0.9513 12.64
91a -5.7779 105a 0.9999 2.4

147 singlet∆E (eV): 6.17Osc. strength : 9.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 98a 0.1621 1.21
87a -6.2228 101a 0.6107 3.17
88a -6.1867 99a 0.3194 1.61
88a -6.1867 100a 0.5692 1.78
88a -6.1867 101a 0.6107 6.65
90a -5.8450 106a 1.0589 1.1
90a -5.8450 107a 1.1609 1.31
90a -5.8450 108a 1.2280 1.3
91a -5.7779 105a 0.9999 10.37
92a -5.7082 105a 0.9999 1.55

148 singlet∆E (eV): 6.18Osc. strength : 6.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 99a 0.3194 1.21
87a -6.2228 101a 0.6107 1.96
88a -6.1867 99a 0.3194 1.07
88a -6.1867 101a 0.6107 1.29
90a -5.8450 104a 0.9513 1.14
90a -5.8450 107a 1.1609 1.07
90a -5.8450 108a 1.2280 1.47
91a -5.7779 104a 0.9513 1.32
91a -5.7779 105a 0.9999 3.7
92a -5.7082 107a 1.1609 1.56

149 singlet∆E (eV): 6.18Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 100a 0.5692 1.66
88a -6.1867 100a 0.5692 1.03
92a -5.7082 107a 1.1609 2.31
92a -5.7082 108a 1.2280 1.91
93a -5.4369 110a 1.3460 2.15
93a -5.4369 111a 1.4189 6.53
94a -4.7369 117a 1.9261 1.7
94a -4.7369 118a 1.9877 4.8
95a -4.7221 114a 1.7054 6.16
95a -4.7221 115a 1.8619 7.73

150 singlet∆E (eV): 6.19Osc. strength : 1.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -6.2228 100a 0.5692 1.04
89a -5.9331 104a 0.9513 1.12
89a -5.9331 107a 1.1609 2.61
90a -5.8450 103a 0.8204 1.21
90a -5.8450 104a 0.9513 2.7
90a -5.8450 107a 1.1609 1.53
91a -5.7779 104a 0.9513 3.64
91a -5.7779 105a 0.9999 4.22
91a -5.7779 109a 1.2881 3.29
92a -5.7082 107a 1.1609 2.89

151 singlet∆E (eV): 6.20Osc. strength : 5.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 99a 0.3194 2.75
87a -6.2228 99a 0.3194 1.16
87a -6.2228 100a 0.5692 1.13
87a -6.2228 101a 0.6107 1.4
87a -6.2228 103a 0.8204 1.64
88a -6.1867 100a 0.5692 2.85
88a -6.1867 101a 0.6107 1.21
89a -5.9331 107a 1.1609 1.14
90a -5.8450 103a 0.8204 1.27
90a -5.8450 105a 0.9999 17.4

152 singlet∆E (eV): 6.20Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 1.08
85a -6.6262 99a 0.3194 15.57
86a -6.4596 101a 0.6107 1.3
86a -6.4596 102a 0.7524 1.93
86a -6.4596 103a 0.8204 2.98
87a -6.2228 100a 0.5692 12.84
87a -6.2228 101a 0.6107 3.42
88a -6.1867 99a 0.3194 5.2
88a -6.1867 101a 0.6107 8.39
88a -6.1867 102a 0.7524 2.24

153 singlet∆E (eV): 6.21Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 4.05
87a -6.2228 99a 0.3194 1.35
87a -6.2228 101a 0.6107 7.19
87a -6.2228 102a 0.7524 1.5
87a -6.2228 105a 0.9999 1.05
88a -6.1867 99a 0.3194 1.84
88a -6.1867 100a 0.5692 8.49
89a -5.9331 104a 0.9513 3.65
89a -5.9331 105a 0.9999 2.2
90a -5.8450 105a 0.9999 7.89

154 singlet∆E (eV): 6.22Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 99a 0.3194 5.3
86a -6.4596 99a 0.3194 1.56
87a -6.2228 100a 0.5692 1.82
88a -6.1867 100a 0.5692 1.19
90a -5.8450 103a 0.8204 3.34
90a -5.8450 104a 0.9513 4.85
90a -5.8450 105a 0.9999 2.04
90a -5.8450 106a 1.0589 1.96
90a -5.8450 109a 1.2881 1.07
90a -5.8450 110a 1.3460 1.49

155 singlet∆E (eV): 6.22Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 12.24
87a -6.2228 101a 0.6107 2.72
87a -6.2228 103a 0.8204 1.26
88a -6.1867 101a 0.6107 1.78
89a -5.9331 104a 0.9513 1.16
90a -5.8450 104a 0.9513 2.33
90a -5.8450 105a 0.9999 2.77
90a -5.8450 106a 1.0589 4.64
90a -5.8450 109a 1.2881 3.68
90a -5.8450 110a 1.3460 2.65

156 singlet∆E (eV): 6.23Osc. strength : 9.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 7.42
87a -6.2228 100a 0.5692 5.31
88a -6.1867 100a 0.5692 8.89
88a -6.1867 107a 1.1609 1.05
89a -5.9331 102a 0.7524 1.6
89a -5.9331 104a 0.9513 2.89
89a -5.9331 106a 1.0589 1.32
90a -5.8450 105a 0.9999 11.44
90a -5.8450 111a 1.4189 1.1
91a -5.7779 105a 0.9999 1.22

157 singlet∆E (eV): 6.24Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 99a 0.3194 1.88
85a -6.6262 102a 0.7524 1.08
87a -6.2228 100a 0.5692 1.71
87a -6.2228 101a 0.6107 18.06
88a -6.1867 100a 0.5692 21.86
88a -6.1867 101a 0.6107 7.09
88a -6.1867 103a 0.8204 1.92
88a -6.1867 107a 1.1609 1.08
91a -5.7779 106a 1.0589 1.99
91a -5.7779 107a 1.1609 1.85

158 singlet∆E (eV): 6.25Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 99a 0.3194 3.78
87a -6.2228 101a 0.6107 6.83
87a -6.2228 106a 1.0589 1.9
88a -6.1867 100a 0.5692 3.86
88a -6.1867 102a 0.7524 1.34
89a -5.9331 102a 0.7524 3.74
89a -5.9331 104a 0.9513 21.97
89a -5.9331 106a 1.0589 5.34
89a -5.9331 107a 1.1609 4.7
90a -5.8450 105a 0.9999 4.74

159 singlet∆E (eV): 6.26Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 1.41
87a -6.2228 100a 0.5692 1.35
89a -5.9331 105a 0.9999 1.63
90a -5.8450 104a 0.9513 3.64
90a -5.8450 106a 1.0589 2.89
90a -5.8450 107a 1.1609 3.39
90a -5.8450 108a 1.2280 1.24
90a -5.8450 109a 1.2881 2.01
91a -5.7779 104a 0.9513 2.47
91a -5.7779 107a 1.1609 3.44

160 singlet∆E (eV): 6.27Osc. strength : 8.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 1.89
85a -6.6262 102a 0.7524 2.78
86a -6.4596 102a 0.7524 1.09
86a -6.4596 106a 1.0589 2.13
87a -6.2228 100a 0.5692 9.51
87a -6.2228 101a 0.6107 8.82
88a -6.1867 101a 0.6107 2.56
89a -5.9331 105a 0.9999 2.39
89a -5.9331 106a 1.0589 1.08
90a -5.8450 106a 1.0589 1.31

161 singlet∆E (eV): 6.27Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 4.78
85a -6.6262 99a 0.3194 3.46
86a -6.4596 101a 0.6107 1.62
87a -6.2228 100a 0.5692 6.91
87a -6.2228 101a 0.6107 5.53
89a -5.9331 106a 1.0589 1.03
90a -5.8450 104a 0.9513 1.01
91a -5.7779 109a 1.2881 1.14
91a -5.7779 110a 1.3460 1.02
92a -5.7082 107a 1.1609 9.64

162 singlet∆E (eV): 6.28Osc. strength : 8.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 104a 0.9513 8.9
89a -5.9331 105a 0.9999 8.09
89a -5.9331 106a 1.0589 6.76
89a -5.9331 108a 1.2280 1.02
89a -5.9331 109a 1.2881 1.04
90a -5.8450 105a 0.9999 8.99
90a -5.8450 106a 1.0589 3.18
90a -5.8450 109a 1.2881 2.94
90a -5.8450 111a 1.4189 2.35
91a -5.7779 105a 0.9999 1.56

163 singlet∆E (eV): 6.29Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 102a 0.7524 1.52
86a -6.4596 100a 0.5692 1.89
86a -6.4596 102a 0.7524 7.21
86a -6.4596 106a 1.0589 4.32
88a -6.1867 100a 0.5692 2.41
88a -6.1867 103a 0.8204 5.64
89a -5.9331 105a 0.9999 3.49
90a -5.8450 103a 0.8204 1.36
90a -5.8450 105a 0.9999 2.83
90a -5.8450 107a 1.1609 3.16

164 singlet∆E (eV): 6.31Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 102a 0.7524 1.2
87a -6.2228 101a 0.6107 3.66
87a -6.2228 103a 0.8204 4.11
88a -6.1867 103a 0.8204 4.44
89a -5.9331 103a 0.8204 1.25
89a -5.9331 104a 0.9513 2.09
89a -5.9331 106a 1.0589 3.41
90a -5.8450 104a 0.9513 2.15
90a -5.8450 106a 1.0589 1.5
90a -5.8450 107a 1.1609 2.91

165 singlet∆E (eV): 6.31Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 102a 0.7524 2.07
89a -5.9331 105a 0.9999 2.09
89a -5.9331 106a 1.0589 2.26
90a -5.8450 107a 1.1609 4.42
90a -5.8450 110a 1.3460 1.15
91a -5.7779 104a 0.9513 1.73
91a -5.7779 107a 1.1609 1.49
92a -5.7082 109a 1.2881 3.53
93a -5.4369 110a 1.3460 1.45
93a -5.4369 112a 1.4676 1.26

166 singlet∆E (eV): 6.32Osc. strength : 6.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 100a 0.5692 1.22
86a -6.4596 102a 0.7524 7.85
87a -6.2228 100a 0.5692 1.43
89a -5.9331 106a 1.0589 1.04
89a -5.9331 107a 1.1609 1.12
90a -5.8450 107a 1.1609 3.63
90a -5.8450 108a 1.2280 1.5
90a -5.8450 109a 1.2881 1.97
91a -5.7779 107a 1.1609 7.53
91a -5.7779 108a 1.2280 2.87

167 singlet∆E (eV): 6.32Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 102a 0.7524 1.31
87a -6.2228 101a 0.6107 1.57
87a -6.2228 103a 0.8204 1.16
89a -5.9331 101a 0.6107 1.06
89a -5.9331 103a 0.8204 2.36
89a -5.9331 105a 0.9999 4.03
89a -5.9331 106a 1.0589 7.42
90a -5.8450 105a 0.9999 1.67
90a -5.8450 108a 1.2280 1.26
91a -5.7779 108a 1.2280 7.68

168 singlet∆E (eV): 6.32Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 102a 0.7524 4.05
87a -6.2228 103a 0.8204 1.41
89a -5.9331 106a 1.0589 2.51
90a -5.8450 106a 1.0589 2.19
90a -5.8450 107a 1.1609 1.13
91a -5.7779 104a 0.9513 1.5
91a -5.7779 105a 0.9999 1.11
91a -5.7779 109a 1.2881 2.73
93a -5.4369 110a 1.3460 1.09
93a -5.4369 113a 1.5803 2.07

169 singlet∆E (eV): 6.33Osc. strength : 8.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 1.15
85a -6.6262 102a 0.7524 1.52
86a -6.4596 100a 0.5692 1.4
87a -6.2228 101a 0.6107 3.18
87a -6.2228 103a 0.8204 2.04
87a -6.2228 109a 1.2881 1.16
88a -6.1867 101a 0.6107 2.67
88a -6.1867 102a 0.7524 1.09
88a -6.1867 103a 0.8204 13.23
89a -5.9331 104a 0.9513 2.14

170 singlet∆E (eV): 6.33Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -5.9331 106a 1.0589 1.02
89a -5.9331 107a 1.1609 1.67
89a -5.9331 109a 1.2881 1.06
91a -5.7779 109a 1.2881 1.8
92a -5.7082 108a 1.2280 1.31
92a -5.7082 109a 1.2881 6.1
93a -5.4369 112a 1.4676 11.26
94a -4.7369 113a 1.5803 1.42
94a -4.7369 116a 1.8748 2.88
94a -4.7369 118a 1.9877 2.18

171 singlet∆E (eV): 6.35Osc. strength : 8.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 102a 0.7524 1.24
86a -6.4596 106a 1.0589 1.74
89a -5.9331 104a 0.9513 8.43
90a -5.8450 106a 1.0589 3.68
90a -5.8450 107a 1.1609 5.63
90a -5.8450 108a 1.2280 6.74
90a -5.8450 109a 1.2881 3.46
90a -5.8450 110a 1.3460 2.15
91a -5.7779 106a 1.0589 1.39
91a -5.7779 108a 1.2280 2.26

172 singlet∆E (eV): 6.36Osc. strength : 9.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -6.1867 101a 0.6107 1.95
88a -6.1867 103a 0.8204 1.37
89a -5.9331 105a 0.9999 23.11
89a -5.9331 107a 1.1609 1.65
89a -5.9331 108a 1.2280 1.15
90a -5.8450 104a 0.9513 1.77
90a -5.8450 106a 1.0589 3.78
90a -5.8450 108a 1.2280 1.23
90a -5.8450 109a 1.2881 3.41
90a -5.8450 110a 1.3460 1.14

173 singlet∆E (eV): 6.37Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 100a 0.5692 4.42
86a -6.4596 106a 1.0589 3.2
86a -6.4596 109a 1.2881 2.19
88a -6.1867 103a 0.8204 11.4
89a -5.9331 104a 0.9513 1.84
89a -5.9331 105a 0.9999 8.9
89a -5.9331 108a 1.2280 1.2
90a -5.8450 107a 1.1609 3.01
91a -5.7779 103a 0.8204 1.16
91a -5.7779 105a 0.9999 1.57

174 singlet∆E (eV): 6.38Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 100a 0.5692 3.42
88a -6.1867 103a 0.8204 9
89a -5.9331 107a 1.1609 4.03
89a -5.9331 109a 1.2881 3.1
90a -5.8450 104a 0.9513 2.64
90a -5.8450 107a 1.1609 5.4
92a -5.7082 109a 1.2881 2.35
92a -5.7082 110a 1.3460 1.84
92a -5.7082 111a 1.4189 1.33
93a -5.4369 111a 1.4189 3.32

175 singlet∆E (eV): 6.39Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 101a 0.6107 3.61
87a -6.2228 103a 0.8204 21.13
88a -6.1867 103a 0.8204 2.72
88a -6.1867 105a 0.9999 1.24
89a -5.9331 106a 1.0589 2.65
90a -5.8450 110a 1.3460 1.37
91a -5.7779 108a 1.2280 15.25
91a -5.7779 110a 1.3460 4.56
91a -5.7779 114a 1.7054 1.35
92a -5.7082 105a 0.9999 1.13

176 singlet∆E (eV): 6.39Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 1.44
84a -6.7287 102a 0.7524 1.98
85a -6.6262 102a 0.7524 7.53
86a -6.4596 100a 0.5692 3.65
86a -6.4596 101a 0.6107 1.15
86a -6.4596 102a 0.7524 1.37
86a -6.4596 104a 0.9513 3.35
86a -6.4596 106a 1.0589 5.29
86a -6.4596 107a 1.1609 1.34
87a -6.2228 104a 0.9513 1.29

177 singlet∆E (eV): 6.39Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 102a 0.7524 1.16
86a -6.4596 100a 0.5692 3.32
86a -6.4596 104a 0.9513 1.04
86a -6.4596 109a 1.2881 1.69
87a -6.2228 103a 0.8204 5.96
88a -6.1867 103a 0.8204 4.71
89a -5.9331 105a 0.9999 4.31
89a -5.9331 107a 1.1609 2.72
90a -5.8450 105a 0.9999 1.18
90a -5.8450 108a 1.2280 1.52

178 singlet∆E (eV): 6.40Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 102a 0.7524 1.01
86a -6.4596 100a 0.5692 2.76
86a -6.4596 106a 1.0589 3.46
88a -6.1867 103a 0.8204 1.8
89a -5.9331 105a 0.9999 3.19
90a -5.8450 104a 0.9513 2.96
90a -5.8450 107a 1.1609 8.48
91a -5.7779 108a 1.2280 2.51
92a -5.7082 107a 1.1609 1.09
92a -5.7082 110a 1.3460 2.44

179 singlet∆E (eV): 6.41Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 100a 0.5692 2.47
87a -6.2228 103a 0.8204 10.33
88a -6.1867 103a 0.8204 1.28
89a -5.9331 107a 1.1609 1.61
90a -5.8450 108a 1.2280 1.7
91a -5.7779 109a 1.2881 1.33
91a -5.7779 111a 1.4189 3.18
92a -5.7082 108a 1.2280 1.04
92a -5.7082 111a 1.4189 7.63
92a -5.7082 112a 1.4676 2.73

180 singlet∆E (eV): 6.41Osc. strength : 7.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 102a 0.7524 1.76
86a -6.4596 101a 0.6107 2.57
87a -6.2228 103a 0.8204 2.43
89a -5.9331 104a 0.9513 2.2
89a -5.9331 107a 1.1609 2.33
90a -5.8450 107a 1.1609 2.04
90a -5.8450 108a 1.2280 1.64
90a -5.8450 110a 1.3460 3.12
90a -5.8450 111a 1.4189 2.24
91a -5.7779 108a 1.2280 2.33

181 singlet∆E (eV): 6.42Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 100a 0.5692 12.04
86a -6.4596 101a 0.6107 2.28
86a -6.4596 103a 0.8204 2.27
87a -6.2228 103a 0.8204 1.37
89a -5.9331 106a 1.0589 1.24
90a -5.8450 107a 1.1609 2.09
90a -5.8450 109a 1.2881 7.32
90a -5.8450 110a 1.3460 1.25
91a -5.7779 110a 1.3460 6.89
91a -5.7779 111a 1.4189 11.42

182 singlet∆E (eV): 6.43Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 102a 0.7524 1.86
86a -6.4596 101a 0.6107 1.7
87a -6.2228 102a 0.7524 1.62
89a -5.9331 106a 1.0589 1.35
89a -5.9331 107a 1.1609 3.08
89a -5.9331 109a 1.2881 2.56
90a -5.8450 109a 1.2881 7.76
90a -5.8450 110a 1.3460 2.75
91a -5.7779 107a 1.1609 2.2
91a -5.7779 110a 1.3460 1.84

183 singlet∆E (eV): 6.45Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 101a 0.6107 2.66
86a -6.4596 103a 0.8204 1.79
86a -6.4596 106a 1.0589 1.02
87a -6.2228 103a 0.8204 5.91
89a -5.9331 104a 0.9513 2.25
89a -5.9331 107a 1.1609 1.26
91a -5.7779 108a 1.2280 1.43
91a -5.7779 110a 1.3460 1.16
91a -5.7779 111a 1.4189 1.53
92a -5.7082 105a 0.9999 1.57

184 singlet∆E (eV): 6.45Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 2.58
84a -6.7287 100a 0.5692 3.76
84a -6.7287 102a 0.7524 4.72
84a -6.7287 104a 0.9513 2.13
84a -6.7287 116a 1.8748 1.01
85a -6.6262 100a 0.5692 3.13
85a -6.6262 102a 0.7524 2.34
87a -6.2228 102a 0.7524 1.16
87a -6.2228 104a 0.9513 2.59
88a -6.1867 104a 0.9513 1.75

185 singlet∆E (eV): 6.46Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 1.42
84a -6.7287 102a 0.7524 1.29
85a -6.6262 100a 0.5692 1.02
86a -6.4596 100a 0.5692 4.53
86a -6.4596 101a 0.6107 4.39
86a -6.4596 103a 0.8204 2.84
86a -6.4596 106a 1.0589 1.9
87a -6.2228 103a 0.8204 2.95
89a -5.9331 108a 1.2280 1.51
89a -5.9331 109a 1.2881 4.42

186 singlet∆E (eV): 6.46Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 100a 0.5692 1.4
85a -6.6262 99a 0.3194 2.9
85a -6.6262 102a 0.7524 3.32
86a -6.4596 100a 0.5692 2.88
86a -6.4596 101a 0.6107 19.55
87a -6.2228 103a 0.8204 5.4
90a -5.8450 108a 1.2280 1.02
90a -5.8450 109a 1.2881 2.72
91a -5.7779 107a 1.1609 1.98
91a -5.7779 111a 1.4189 2.25

187 singlet∆E (eV): 6.47Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 101a 0.6107 2.35
87a -6.2228 103a 0.8204 1.75
88a -6.1867 103a 0.8204 1.15
88a -6.1867 105a 0.9999 2.1
88a -6.1867 106a 1.0589 1.5
89a -5.9331 106a 1.0589 1.36
89a -5.9331 109a 1.2881 16.44
90a -5.8450 108a 1.2280 2.3
90a -5.8450 109a 1.2881 1.11
90a -5.8450 111a 1.4189 1.43

188 singlet∆E (eV): 6.47Osc. strength : 4.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 100a 0.5692 2.04
84a -6.7287 106a 1.0589 1.22
85a -6.6262 102a 0.7524 1.4
85a -6.6262 104a 0.9513 1.31
85a -6.6262 106a 1.0589 2.67
85a -6.6262 107a 1.1609 1.83
85a -6.6262 108a 1.2280 1.14
86a -6.4596 99a 0.3194 1.74
86a -6.4596 100a 0.5692 15.64
86a -6.4596 101a 0.6107 16.06

189 singlet∆E (eV): 6.47Osc. strength : 6.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 101a 0.6107 4.47
87a -6.2228 104a 0.9513 4.94
88a -6.1867 105a 0.9999 6.61
89a -5.9331 104a 0.9513 2.15
89a -5.9331 107a 1.1609 4.82
89a -5.9331 108a 1.2280 2.88
89a -5.9331 110a 1.3460 1.2
90a -5.8450 104a 0.9513 1.28
90a -5.8450 108a 1.2280 1.56
90a -5.8450 109a 1.2881 5.89

190 singlet∆E (eV): 6.48Osc. strength : 3.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 1.32
84a -6.7287 102a 0.7524 2.14
87a -6.2228 103a 0.8204 1.01
87a -6.2228 104a 0.9513 1.47
88a -6.1867 105a 0.9999 3.69
89a -5.9331 108a 1.2280 7.03
89a -5.9331 109a 1.2881 1.03
90a -5.8450 107a 1.1609 2.79
90a -5.8450 108a 1.2280 1.54
91a -5.7779 108a 1.2280 2.12

191 singlet∆E (eV): 6.48Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 102a 0.7524 1.17
86a -6.4596 100a 0.5692 1.97
86a -6.4596 101a 0.6107 4.17
90a -5.8450 108a 1.2280 2.57
90a -5.8450 110a 1.3460 6.84
91a -5.7779 108a 1.2280 1.09
91a -5.7779 109a 1.2881 4.51
91a -5.7779 111a 1.4189 4.51
92a -5.7082 109a 1.2881 1.54
92a -5.7082 110a 1.3460 3.19

192 singlet∆E (eV): 6.50Osc. strength : 6.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 102a 0.7524 3.43
86a -6.4596 101a 0.6107 3.72
89a -5.9331 108a 1.2280 5.93
89a -5.9331 109a 1.2881 1.01
90a -5.8450 107a 1.1609 1.64
90a -5.8450 108a 1.2280 11.49
90a -5.8450 109a 1.2881 1.71
90a -5.8450 111a 1.4189 1.18
91a -5.7779 111a 1.4189 3.98
91a -5.7779 113a 1.5803 1.31

193 singlet∆E (eV): 6.50Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 100a 0.5692 2.46
85a -6.6262 101a 0.6107 1.8
86a -6.4596 100a 0.5692 4.41
86a -6.4596 102a 0.7524 1.38
86a -6.4596 104a 0.9513 1.5
86a -6.4596 106a 1.0589 3.43
86a -6.4596 107a 1.1609 1.89
87a -6.2228 103a 0.8204 1.38
87a -6.2228 105a 0.9999 1.41
88a -6.1867 106a 1.0589 1.55

194 singlet∆E (eV): 6.51Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 101a 0.6107 1.05
85a -6.6262 102a 0.7524 1.01
86a -6.4596 100a 0.5692 2.9
86a -6.4596 101a 0.6107 3.15
86a -6.4596 106a 1.0589 1.76
86a -6.4596 107a 1.1609 1.43
87a -6.2228 102a 0.7524 1.24
87a -6.2228 107a 1.1609 1.51
88a -6.1867 104a 0.9513 2
88a -6.1867 105a 0.9999 1.65

195 singlet∆E (eV): 6.51Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 101a 0.6107 3.26
86a -6.4596 100a 0.5692 1.76
89a -5.9331 107a 1.1609 2.03
89a -5.9331 109a 1.2881 1.82
90a -5.8450 110a 1.3460 1.05
90a -5.8450 111a 1.4189 3.35
91a -5.7779 111a 1.4189 2.67
91a -5.7779 112a 1.4676 1.94
92a -5.7082 112a 1.4676 1.07
92a -5.7082 113a 1.5803 1.84

196 singlet∆E (eV): 6.52Osc. strength : 4.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 101a 0.6107 2.41
86a -6.4596 100a 0.5692 1.79
87a -6.2228 102a 0.7524 2.09
87a -6.2228 105a 0.9999 2.08
88a -6.1867 104a 0.9513 5.34
88a -6.1867 105a 0.9999 2.44
89a -5.9331 108a 1.2280 16.7
89a -5.9331 109a 1.2881 2
89a -5.9331 111a 1.4189 1.29
90a -5.8450 107a 1.1609 1.35

197 singlet∆E (eV): 6.53Osc. strength : 5.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 100a 0.5692 1.21
86a -6.4596 106a 1.0589 1.07
87a -6.2228 102a 0.7524 10.77
87a -6.2228 104a 0.9513 6.52
87a -6.2228 105a 0.9999 1.32
88a -6.1867 104a 0.9513 8.08
88a -6.1867 106a 1.0589 2.99
90a -5.8450 110a 1.3460 1.13
90a -5.8450 111a 1.4189 1.12
91a -5.7779 111a 1.4189 1.79

198 singlet∆E (eV): 6.53Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -6.7287 99a 0.3194 3.23
85a -6.6262 100a 0.5692 5.65
86a -6.4596 103a 0.8204 2.85
87a -6.2228 104a 0.9513 10.03
87a -6.2228 105a 0.9999 1.74
88a -6.1867 102a 0.7524 4.59
89a -5.9331 106a 1.0589 1.01
89a -5.9331 107a 1.1609 1.87
89a -5.9331 109a 1.2881 1.08
90a -5.8450 110a 1.3460 1.81

199 singlet∆E (eV): 6.53Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -6.6262 101a 0.6107 1.56
86a -6.4596 103a 0.8204 3.19
87a -6.2228 102a 0.7524 4.5
88a -6.1867 103a 0.8204 1.03
88a -6.1867 104a 0.9513 8.65
88a -6.1867 105a 0.9999 2.51
88a -6.1867 106a 1.0589 2.28
88a -6.1867 107a 1.1609 1.15
89a -5.9331 102a 0.7524 1.13
89a -5.9331 105a 0.9999 1.16

200 singlet∆E (eV): 6.54Osc. strength : 4.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -6.4596 103a 0.8204 1.06
87a -6.2228 106a 1.0589 5.27
87a -6.2228 107a 1.1609 1.38
88a -6.1867 102a 0.7524 4.32
88a -6.1867 104a 0.9513 3.45
88a -6.1867 105a 0.9999 5.4
88a -6.1867 106a 1.0589 3.12
89a -5.9331 106a 1.0589 1.05
89a -5.9331 107a 1.1609 1.14
89a -5.9331 108a 1.2280 1.55

Final results

Total Energy -2172.993196 Eh
Final Single Point Energy -2172.90984211
CPCM Dielectric -0.89104361 Eh
Nuclear Repulsion 2450.96671698 Eh

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