GENERAL INFO

Title: /Principal_dataset/3o 3o-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328576
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H18N6O2S2
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 0

Bond distances

Atom1 Atom2 Distance
S1 C16 1.666356
S2 C14 1.666102
N3 H23 1.007670
N3 C17 1.329433
N3 H24 1.021771
N4 C11 1.332350
N4 H26 1.008055
N4 H25 1.018048
O5 C20 1.245032
O6 C10 1.244591
C7 C19 1.510121
C7 C8 1.538653
C7 H29 1.091327
C7 C9 1.513469
C8 H30 1.089626
C8 H32 1.094548
C8 C31 1.532882
C9 C11 1.386773
C9 C10 1.410335
C10 N12 1.394318
C11 N13 1.371054
N12 H28 1.011520
N12 C14 1.343415
N13 H22 1.011846
N13 C14 1.350902
N15 H21 1.012439
N15 C17 1.373048
N15 C16 1.350445
C16 N18 1.344994
C17 C19 1.383572
N18 C20 1.391692
N18 H27 1.011629
C19 C20 1.411416
C31 H35 1.097164
C31 C34 1.521894
C31 C33 1.523451
C33 H36 1.092444
C33 H38 1.093798
C33 H37 1.093892
C34 H41 1.093466
C34 H39 1.094076
C34 H40 1.094070

Solvation input

CPCM Dielectric -0.06515617Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1780.48749854 Eh
Nuclear Repulsion 2343.38293672 Eh
Electronic Energy -4123.87043525 Eh
One Electron Energy -7097.90161420 Eh
Two Electron Energy 2974.03117895 Eh
Potential Energy -3554.34847304 Eh
Kinetic Energy 1773.86097450 Eh
Virial Ratio 2.00373565

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.53496 12.57251 0.03755
y 13.62947 -13.39115 0.23831
z 17.98925 -17.68231 0.30694
μ [Debye] 0.99232

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 -65.432637 0.00 0 0.0000
1 singlet -65.280217 4.15 33452 298.936 7.16E-04 8.22E-02 1.68E-02 1.13E-03 8.39E-02
2 singlet -65.279961 4.15 33509 298.434 3.17E-04 5.14E-02 2.12E-02 3.26E-03 5.58E-02
3 singlet -65.276591 4.25 34248 291.989 4.67E-01 -2.02 -5.01E-01 -3.53E-01 2.12
4 singlet -65.266539 4.52 36454 274.320 2.37E-02 -4.95E-02 3.05E-01 3.44E-01 4.63E-01
5 singlet -65.263629 4.60 37093 269.596 3.70E-02 -6.46E-02 3.73E-01 4.30E-01 5.73E-01
6 singlet -65.257716 4.76 38391 260.483 1.16E-01 3.40E-01 7.76E-01 -5.29E-01 9.99E-01
7 singlet -65.255739 4.81 38825 257.571 1.79E-01 -5.23E-01 6.57E-01 9.03E-01 1.23
8 singlet -65.252665 4.90 39499 253.172 1.50E-01 -9.61E-01 2.75E-01 -5.02E-01 1.11
9 singlet -65.250185 4.96 40043 249.731 1.30E-01 -9.45E-01 -4.15E-01 9.39E-02 1.03
10 singlet -65.246682 5.06 40812 245.026 1.46E-03 1.00E-01 4.08E-02 -5.19E-04 1.08E-01
11 singlet -65.245438 5.09 41085 243.398 2.86E-03 -1.31E-01 -6.81E-02 -3.28E-02 1.51E-01
12 singlet -65.244456 5.12 41301 242.128 7.82E-03 -2.47E-01 3.23E-02 -1.12E-02 2.49E-01
13 singlet -65.243919 5.14 41419 241.438 7.27E-04 -3.37E-02 4.07E-02 5.46E-02 7.60E-02
14 singlet -65.237728 5.30 42778 233.770 9.74E-03 2.39E-01 6.54E-02 -1.15E-01 2.73E-01
15 singlet -65.237606 5.31 42804 233.624 1.13E-03 -6.55E-03 9.16E-02 1.71E-02 9.34E-02
16 singlet -65.236356 5.34 43079 232.136 2.16E-02 -7.18E-02 2.66E-01 2.98E-01 4.06E-01
17 singlet -65.234625 5.39 43459 230.107 3.97E-01 1.58 6.18E-01 3.27E-01 1.73
18 singlet -65.230807 5.49 44296 225.754 1.10E-01 4.94E-01 -4.40E-01 -6.15E-01 9.04E-01
19 singlet -65.226795 5.60 45177 221.354 3.71E-03 4.81E-02 2.05E-02 1.55E-01 1.64E-01
20 singlet -65.226064 5.62 45337 220.571 2.83E-02 -1.18E-01 3.65E-01 -2.42E-01 4.53E-01
21 singlet -65.225765 5.63 45403 220.252 4.71E-02 2.48E-02 3.99E-01 -4.26E-01 5.84E-01
22 singlet -65.225005 5.65 45570 219.446 4.95E-02 7.51E-02 4.82E-01 -3.46E-01 5.98E-01
23 singlet -65.224491 5.66 45683 218.904 3.46E-03 1.17E-01 -9.01E-02 -5.55E-02 1.57E-01
24 singlet -65.223533 5.69 45893 217.900 8.65E-03 2.32E-01 -1.28E-02 8.78E-02 2.49E-01
25 singlet -65.223056 5.70 45998 217.405 2.94E-03 -4.46E-02 -5.48E-02 1.26E-01 1.45E-01
26 singlet -65.222276 5.72 46169 216.599 4.06E-03 1.31E-01 -1.52E-02 1.06E-01 1.70E-01
27 singlet -65.220898 5.76 46471 215.189 2.91E-02 6.32E-02 2.37E-01 3.82E-01 4.54E-01
28 singlet -65.219724 5.79 46729 214.002 4.26E-02 -4.79E-01 -1.82E-01 1.94E-01 5.48E-01
29 singlet -65.218082 5.84 47089 212.365 7.07E-03 5.29E-02 -1.90E-01 1.02E-01 2.22E-01
30 singlet -65.217710 5.85 47171 211.997 3.20E-03 6.26E-02 -1.24E-01 5.53E-02 1.49E-01
31 singlet -65.215538 5.91 47648 209.876 2.26E-02 6.71E-02 -3.12E-01 2.32E-01 3.95E-01
32 singlet -65.214999 5.92 47766 209.356 2.12E-01 -2.79E-01 8.64E-01 -8.00E-01 1.21
33 singlet -65.212532 5.99 48307 207.010 4.41E-04 3.83E-02 -8.30E-03 3.82E-02 5.48E-02
34 singlet -65.212199 6.00 48380 206.697 3.17E-02 -7.89E-02 -3.31E-01 3.16E-01 4.65E-01
35 singlet -65.210624 6.04 48726 205.231 1.50E-02 -1.24E-01 1.25E-01 2.65E-01 3.19E-01
36 singlet -65.209968 6.06 48870 204.626 9.05E-04 -3.51E-02 -4.89E-02 4.96E-02 7.81E-02
37 singlet -65.209014 6.09 49079 203.753 2.38E-02 2.97E-02 -3.92E-01 7.45E-02 4.00E-01
38 singlet -65.207944 6.11 49314 202.783 1.71E-02 1.85E-01 -1.73E-01 -2.23E-01 3.38E-01
39 singlet -65.206553 6.15 49620 201.536 2.25E-03 4.76E-02 1.05E-01 3.83E-02 1.22E-01
40 singlet -65.205663 6.18 49815 200.745 2.37E-02 -3.03E-02 2.06E-01 3.36E-01 3.96E-01
41 singlet -65.204455 6.21 50080 199.682 1.30E-02 1.75E-01 6.93E-02 2.23E-01 2.92E-01
42 singlet -65.204281 6.21 50118 199.530 4.63E-03 4.93E-02 1.67E-01 -2.85E-03 1.74E-01
43 singlet -65.204073 6.22 50164 199.348 8.15E-03 2.07E-01 -9.83E-02 3.05E-02 2.31E-01
44 singlet -65.203917 6.22 50198 199.212 1.44E-02 -2.80E-02 -2.00E-01 2.31E-01 3.07E-01
45 singlet -65.203155 6.24 50365 198.551 4.36E-03 3.83E-02 1.54E-01 5.59E-02 1.68E-01
46 singlet -65.202552 6.26 50498 198.031 1.77E-02 -3.11E-01 9.02E-02 1.01E-01 3.39E-01
47 singlet -65.201247 6.30 50784 196.914 1.44E-02 -7.70E-02 -2.12E-01 -2.06E-01 3.06E-01
48 singlet -65.200833 6.31 50875 196.562 3.65E-03 -1.08E-01 1.06E-01 2.09E-02 1.53E-01
49 singlet -65.200425 6.32 50965 196.217 5.25E-03 -5.30E-02 4.20E-02 -1.71E-01 1.84E-01
50 singlet -65.199329 6.35 51205 195.295 4.81E-03 -1.38E-01 -5.06E-02 -9.63E-02 1.75E-01
51 singlet -65.198953 6.36 51288 194.981 2.77E-03 -7.40E-02 8.38E-02 7.28E-02 1.33E-01
52 singlet -65.197682 6.39 51567 193.926 4.75E-03 1.80E-02 -1.16E-01 1.28E-01 1.74E-01
53 singlet -65.197236 6.41 51665 193.558 2.53E-04 -1.60E-02 -1.04E-02 -3.53E-02 4.02E-02
54 singlet -65.196835 6.42 51753 193.229 1.14E-02 7.96E-02 7.45E-03 -2.57E-01 2.69E-01
55 singlet -65.195581 6.45 52028 192.207 2.01E-02 3.04E-01 -1.08E-01 1.50E-01 3.57E-01
56 singlet -65.194875 6.47 52183 191.637 8.39E-04 -5.92E-02 -2.96E-02 3.02E-02 7.28E-02
57 singlet -65.193947 6.49 52386 190.892 5.04E-03 7.32E-02 9.79E-02 -1.29E-01 1.78E-01
58 singlet -65.193868 6.50 52404 190.828 8.57E-04 -8.63E-03 -4.63E-02 5.62E-02 7.34E-02
59 singlet -65.193313 6.51 52525 190.386 4.97E-03 -2.47E-02 1.72E-01 -2.67E-02 1.76E-01
60 singlet -65.190789 6.58 53079 188.399 1.18E-02 -9.10E-02 -6.09E-02 2.47E-01 2.71E-01
61 singlet -65.189000 6.63 53472 187.016 5.29E-02 4.30E-02 4.69E-01 -3.21E-01 5.70E-01
62 singlet -65.188563 6.64 53568 186.680 1.93E-01 2.23E-01 9.75E-01 -4.37E-01 1.09
63 singlet -65.188238 6.65 53639 186.432 1.40E-01 3.46E-01 5.66E-01 -6.47E-01 9.28E-01
64 singlet -65.186825 6.69 53949 185.361 8.80E-03 5.00E-02 2.25E-01 1.49E-02 2.31E-01
65 singlet -65.186113 6.71 54106 184.825 2.21E-02 -2.78E-01 -2.23E-01 -8.59E-02 3.66E-01
66 singlet -65.185871 6.71 54159 184.644 6.89E-03 -6.87E-02 1.15E-01 -1.54E-01 2.04E-01
67 singlet -65.184987 6.74 54353 183.985 8.24E-02 -2.14E-01 -4.86E-01 4.64E-01 7.06E-01
68 singlet -65.184662 6.75 54424 183.744 6.22E-02 2.15E-01 5.14E-01 -2.55E-01 6.13E-01
69 singlet -65.184273 6.76 54509 183.456 2.04E-02 -6.37E-02 -2.84E-02 -3.44E-01 3.51E-01
70 singlet -65.184048 6.76 54559 183.290 1.08E-01 -4.29E-01 5.43E-01 -4.14E-01 8.07E-01
71 singlet -65.183465 6.78 54687 182.862 1.51E-02 2.62E-02 2.23E-01 -2.01E-01 3.02E-01
72 singlet -65.182856 6.80 54820 182.416 5.46E-02 2.87E-01 -2.51E-01 4.27E-01 5.72E-01
73 singlet -65.182703 6.80 54854 182.304 7.77E-02 4.11E-01 4.25E-01 -3.41E-01 6.83E-01
74 singlet -65.182504 6.81 54898 182.158 3.38E-02 1.62E-01 3.32E-01 -2.56E-01 4.50E-01
75 singlet -65.181944 6.82 55021 181.752 1.48E-02 1.46E-01 2.59E-01 8.29E-03 2.97E-01
76 singlet -65.181662 6.83 55083 181.547 2.06E-02 1.39E-02 2.94E-01 -1.91E-01 3.51E-01
77 singlet -65.181174 6.84 55190 181.195 6.36E-02 -3.55E-03 5.37E-01 -3.01E-01 6.16E-01
78 singlet -65.181063 6.85 55214 181.115 1.22E-02 1.21E-02 -1.80E-01 2.01E-01 2.70E-01
79 singlet -65.180690 6.86 55296 180.847 2.32E-02 -5.10E-02 -2.98E-01 2.15E-01 3.71E-01
80 singlet -65.179528 6.89 55551 180.017 3.43E-02 -1.30E-02 2.37E-01 -3.82E-01 4.51E-01
81 singlet -65.179051 6.90 55656 179.678 1.08E-01 -4.44E-01 4.13E-01 -5.19E-01 7.99E-01
82 singlet -65.178789 6.91 55713 179.493 8.85E-02 8.56E-02 -4.88E-01 5.26E-01 7.23E-01
83 singlet -65.178511 6.92 55774 179.296 2.94E-02 1.56E-01 2.60E-01 -2.86E-01 4.17E-01
84 singlet -65.178105 6.93 55863 179.010 3.09E-02 1.13E-02 -2.16E-01 3.67E-01 4.26E-01
85 singlet -65.177897 6.93 55909 178.864 2.14E-02 3.03E-01 -1.35E-01 1.27E-01 3.55E-01
86 singlet -65.177025 6.96 56100 178.254 9.04E-03 -1.68E-01 -1.93E-02 -1.55E-01 2.30E-01
87 singlet -65.176385 6.97 56241 177.809 3.86E-02 -1.68E-01 1.83E-01 -4.04E-01 4.75E-01
88 singlet -65.175883 6.99 56351 177.461 1.30E-02 -1.13E-01 2.37E-01 8.10E-02 2.75E-01
89 singlet -65.175840 6.99 56360 177.432 2.32E-03 7.37E-02 -1.40E-02 -8.91E-02 1.16E-01
90 singlet -65.175114 7.01 56520 176.931 6.50E-03 -1.97E-03 -1.59E-01 -1.12E-01 1.94E-01
91 singlet -65.175026 7.01 56539 176.871 2.60E-03 -7.57E-02 9.55E-02 -1.70E-02 1.23E-01
92 singlet -65.173851 7.04 56797 176.068 3.16E-02 1.58E-01 -3.41E-01 -2.04E-01 4.28E-01
93 singlet -65.173512 7.05 56871 175.837 2.96E-02 -6.72E-03 4.12E-01 3.95E-02 4.14E-01
94 singlet -65.173284 7.06 56921 175.683 1.38E-02 2.05E-01 -1.57E-01 -1.13E-01 2.82E-01
95 singlet -65.172754 7.07 57038 175.325 1.45E-02 2.18E-01 1.58E-01 1.05E-01 2.89E-01
96 singlet -65.171549 7.10 57302 174.516 8.59E-03 1.25E-01 4.60E-02 -1.77E-01 2.22E-01
97 singlet -65.170741 7.13 57479 173.977 2.42E-03 -9.91E-02 -5.52E-02 -3.20E-02 1.17E-01
98 singlet -65.170109 7.14 57618 173.558 2.06E-02 5.58E-02 1.08E-01 -3.20E-01 3.43E-01
99 singlet -65.170022 7.15 57637 173.501 1.01E-03 -3.96E-02 -4.66E-02 4.52E-02 7.61E-02
100 singlet -65.169812 7.15 57683 173.362 4.87E-02 -2.60E-02 4.28E-01 -3.05E-01 5.27E-01
101 singlet -65.169738 7.15 57700 173.313 2.22E-03 1.62E-02 1.03E-01 -4.23E-02 1.12E-01
102 singlet -65.168924 7.18 57878 172.779 2.96E-02 -3.15E-01 -2.27E-01 -1.32E-01 4.10E-01
103 singlet -65.168717 7.18 57924 172.643 7.31E-04 -5.66E-02 2.52E-02 -1.76E-02 6.44E-02
104 singlet -65.168379 7.19 57998 172.422 7.56E-02 -6.12E-01 -8.70E-02 2.14E-01 6.55E-01
105 singlet -65.167960 7.20 58090 172.149 5.30E-02 5.81E-02 3.71E-01 -3.99E-01 5.48E-01
106 singlet -65.166893 7.23 58324 171.458 2.14E-04 -3.00E-02 -1.01E-02 -1.42E-02 3.47E-02
107 singlet -65.166539 7.24 58402 171.230 9.47E-03 1.51E-01 -1.58E-01 -7.27E-02 2.31E-01
108 singlet -65.166323 7.25 58449 171.091 5.00E-02 4.08E-02 -3.82E-01 3.66E-01 5.31E-01
109 singlet -65.166115 7.25 58495 170.957 1.61E-02 -2.42E-01 3.53E-02 -1.75E-01 3.01E-01
110 singlet -65.165706 7.26 58585 170.695 3.24E-03 -5.00E-02 -8.87E-02 -8.87E-02 1.35E-01
111 singlet -65.164982 7.28 58743 170.234 1.32E-02 2.18E-01 1.56E-01 4.33E-02 2.72E-01
112 singlet -65.164780 7.29 58788 170.105 1.83E-02 -2.77E-01 -8.00E-02 -1.39E-01 3.20E-01
113 singlet -65.164522 7.30 58844 169.942 1.83E-02 -1.96E-01 -1.68E-01 -1.87E-01 3.19E-01
114 singlet -65.164290 7.30 58895 169.794 3.61E-02 4.44E-01 -6.56E-02 2.68E-02 4.49E-01
115 singlet -65.164068 7.31 58944 169.654 3.95E-03 -1.68E-02 1.32E-01 -6.43E-02 1.48E-01
116 singlet -65.163878 7.31 58986 169.534 2.84E-03 -1.03E-01 -3.91E-02 -6.00E-02 1.25E-01
117 singlet -65.163697 7.32 59025 169.420 6.85E-03 1.91E-01 2.68E-03 4.00E-02 1.95E-01
118 singlet -65.163144 7.33 59147 169.073 2.61E-03 3.70E-02 7.53E-03 1.14E-01 1.20E-01
119 singlet -65.162580 7.35 59271 168.720 1.05E-02 -1.90E-01 -1.45E-01 -3.25E-02 2.41E-01
120 singlet -65.162118 7.36 59372 168.432 5.11E-04 2.27E-02 3.70E-02 -3.07E-02 5.31E-02
121 singlet -65.161808 7.37 59440 168.238 1.46E-03 6.11E-03 -8.89E-02 1.37E-02 9.02E-02
122 singlet -65.161597 7.38 59486 168.108 2.86E-03 -7.02E-02 -4.36E-02 -9.50E-02 1.25E-01
123 singlet -65.161209 7.39 59572 167.867 2.00E-02 -2.67E-01 -1.90E-01 5.29E-02 3.33E-01
124 singlet -65.160985 7.39 59621 167.729 1.03E-02 -7.80E-02 1.01E-01 -2.01E-01 2.38E-01
125 singlet -65.160592 7.40 59707 167.487 1.09E-02 -2.06E-01 1.31E-01 2.56E-02 2.45E-01
126 singlet -65.160375 7.41 59754 167.353 1.58E-03 -4.38E-02 -7.79E-02 2.75E-02 9.35E-02
127 singlet -65.160320 7.41 59767 167.319 3.41E-03 -1.12E-01 -4.95E-02 -6.17E-02 1.37E-01
128 singlet -65.159515 7.43 59943 166.826 6.20E-03 -2.16E-02 -8.64E-02 1.61E-01 1.84E-01
129 singlet -65.158730 7.45 60115 166.348 1.79E-03 2.42E-03 -9.67E-02 2.18E-02 9.92E-02
130 singlet -65.158355 7.46 60198 166.121 4.88E-03 5.91E-02 -1.29E-01 7.95E-02 1.63E-01
131 singlet -65.158135 7.47 60246 165.987 6.54E-03 -1.48E-01 7.35E-02 -9.11E-02 1.89E-01
132 singlet -65.157679 7.48 60346 165.712 9.21E-03 8.42E-02 1.26E-01 1.64E-01 2.24E-01
133 singlet -65.157553 7.49 60374 165.637 2.71E-03 3.38E-02 5.53E-02 1.02E-01 1.21E-01
134 singlet -65.156649 7.51 60572 165.094 6.01E-03 1.67E-01 -1.48E-02 6.53E-02 1.80E-01
135 singlet -65.156447 7.52 60617 164.973 8.77E-03 -1.45E-01 -1.46E-01 7.08E-02 2.18E-01
136 singlet -65.156176 7.52 60676 164.812 4.47E-03 -1.35E-01 -4.85E-02 -5.90E-02 1.55E-01
137 singlet -65.155315 7.55 60865 164.300 1.42E-02 2.34E-01 1.34E-01 6.17E-02 2.77E-01
138 singlet -65.155125 7.55 60907 164.187 1.03E-02 2.13E-01 -9.92E-02 -2.57E-02 2.36E-01
139 singlet -65.154685 7.56 61003 163.927 2.04E-03 -7.43E-02 -3.55E-02 6.52E-02 1.05E-01
140 singlet -65.154397 7.57 61066 163.758 4.99E-03 -1.62E-01 1.82E-02 -4.64E-03 1.64E-01
141 singlet -65.154305 7.57 61087 163.704 5.69E-03 5.82E-02 1.03E-01 1.28E-01 1.75E-01
142 singlet -65.153986 7.58 61157 163.516 8.17E-03 1.29E-01 1.10E-01 1.21E-01 2.09E-01
143 singlet -65.153413 7.60 61282 163.181 4.95E-03 -1.48E-01 2.79E-02 6.14E-02 1.63E-01
144 singlet -65.153219 7.60 61325 163.067 4.73E-03 1.17E-01 -2.04E-02 -1.05E-01 1.59E-01
145 singlet -65.153086 7.61 61354 162.990 5.26E-03 7.69E-02 -1.20E-01 8.90E-02 1.68E-01
146 singlet -65.152854 7.61 61405 162.854 9.94E-03 1.28E-01 -1.91E-01 6.04E-03 2.30E-01
147 singlet -65.152779 7.62 61422 162.811 2.66E-03 -5.45E-02 -8.61E-02 6.26E-02 1.19E-01
148 singlet -65.151756 7.64 61646 162.218 1.31E-03 -2.07E-02 -6.88E-02 4.30E-02 8.38E-02
149 singlet -65.151372 7.65 61730 161.997 7.98E-03 1.31E-01 1.47E-01 5.92E-02 2.06E-01
150 singlet -65.150533 7.68 61915 161.514 1.43E-02 -1.79E-01 -2.01E-01 6.07E-02 2.76E-01
151 singlet -65.150260 7.68 61975 161.358 8.61E-03 -1.61E-01 -7.95E-02 -1.16E-01 2.13E-01
152 singlet -65.149526 7.70 62136 160.940 7.57E-03 1.66E-01 1.10E-01 -1.07E-02 2.00E-01
153 singlet -65.148559 7.73 62348 160.392 1.43E-03 -4.16E-02 4.27E-02 6.33E-02 8.70E-02
154 singlet -65.148413 7.73 62380 160.310 8.69E-03 -1.83E-01 -4.68E-03 1.10E-01 2.14E-01
155 singlet -65.147990 7.75 62473 160.072 2.20E-03 -8.94E-02 -1.30E-02 5.89E-02 1.07E-01
156 singlet -65.147930 7.75 62486 160.038 3.48E-03 1.24E-01 -1.00E-02 5.33E-02 1.35E-01
157 singlet -65.147500 7.76 62580 159.796 1.47E-03 2.11E-02 -4.72E-02 7.11E-02 8.79E-02
158 singlet -65.147390 7.76 62604 159.735 2.04E-04 1.34E-02 -2.54E-02 -1.56E-02 3.28E-02
159 singlet -65.147077 7.77 62673 159.560 1.71E-03 7.16E-02 -1.02E-02 -6.13E-02 9.48E-02
160 singlet -65.146711 7.78 62753 159.356 1.05E-02 6.62E-02 1.26E-01 -1.87E-01 2.35E-01
161 singlet -65.146456 7.79 62809 159.213 3.72E-03 -6.86E-02 8.97E-02 -8.22E-02 1.39E-01
162 singlet -65.146189 7.79 62868 159.065 2.48E-03 -5.47E-02 9.96E-02 9.09E-03 1.14E-01
163 singlet -65.146006 7.80 62908 158.964 2.54E-03 -1.26E-02 -5.12E-02 1.02E-01 1.15E-01
164 singlet -65.145721 7.81 62971 158.806 5.56E-03 -4.99E-02 1.16E-01 1.13E-01 1.70E-01
165 singlet -65.144905 7.83 63150 158.355 2.41E-03 5.44E-03 -1.07E-01 -3.08E-02 1.12E-01
166 singlet -65.144587 7.84 63220 158.180 3.02E-03 2.48E-02 -9.54E-02 -7.76E-02 1.25E-01
167 singlet -65.144340 7.84 63274 158.045 1.58E-04 1.80E-02 2.21E-02 3.10E-03 2.86E-02
168 singlet -65.144124 7.85 63321 157.927 4.47E-03 6.11E-02 1.39E-01 8.10E-03 1.52E-01
169 singlet -65.142950 7.88 63579 157.287 7.06E-03 -1.05E-01 -1.23E-01 1.01E-01 1.91E-01
170 singlet -65.142825 7.89 63606 157.219 5.08E-03 -1.32E-01 6.43E-02 -6.84E-02 1.62E-01
171 singlet -65.142027 7.91 63781 156.787 6.95E-04 6.10E-03 -3.22E-02 5.01E-02 5.99E-02
172 singlet -65.141611 7.92 63873 156.563 4.10E-03 -8.70E-02 -1.08E-01 -4.32E-02 1.45E-01
173 singlet -65.141271 7.93 63947 156.381 4.07E-03 -4.87E-02 3.20E-02 1.32E-01 1.44E-01
174 singlet -65.140893 7.94 64030 156.178 3.75E-03 1.05E-01 -9.00E-02 -1.25E-02 1.38E-01
175 singlet -65.140142 7.96 64195 155.777 8.29E-03 -1.63E-01 -9.23E-02 -8.54E-02 2.06E-01
176 singlet -65.139580 7.97 64318 155.478 2.06E-02 2.25E-01 2.00E-01 -1.21E-01 3.25E-01
177 singlet -65.139292 7.98 64382 155.326 3.45E-03 -1.74E-03 -1.31E-01 -1.75E-02 1.32E-01
178 singlet -65.139106 7.99 64423 155.227 3.41E-03 -9.00E-02 -7.43E-02 -6.17E-02 1.32E-01
179 singlet -65.139080 7.99 64428 155.213 2.82E-02 3.22E-01 -1.17E-01 -1.62E-01 3.80E-01
180 singlet -65.138777 8.00 64495 155.053 5.97E-02 -5.32E-01 1.10E-01 9.66E-02 5.52E-01
181 singlet -65.138332 8.01 64592 154.819 4.42E-03 5.38E-02 1.04E-01 9.36E-02 1.50E-01
182 singlet -65.137855 8.02 64697 154.568 9.04E-03 1.78E-01 -2.64E-02 1.15E-01 2.14E-01
183 singlet -65.137364 8.03 64805 154.311 3.00E-03 5.27E-03 -6.42E-03 -1.23E-01 1.23E-01
184 singlet -65.136886 8.05 64910 154.062 6.87E-02 -5.75E-01 -1.23E-01 -4.42E-02 5.90E-01
185 singlet -65.136689 8.05 64953 153.959 1.58E-02 2.34E-01 -1.25E-02 -1.58E-01 2.83E-01
186 singlet -65.136254 8.06 65048 153.733 4.14E-02 3.01E-01 2.34E-01 2.52E-01 4.58E-01
187 singlet -65.136215 8.07 65057 153.713 1.13E-02 1.56E-01 -1.93E-02 1.80E-01 2.39E-01
188 singlet -65.136075 8.07 65088 153.641 1.16E-02 -1.95E-01 7.18E-02 1.24E-01 2.42E-01
189 singlet -65.135832 8.08 65141 153.515 1.61E-02 -1.91E-01 -3.43E-02 2.09E-01 2.85E-01
190 singlet -65.135636 8.08 65184 153.413 6.97E-03 3.25E-02 -1.81E-01 3.72E-02 1.87E-01
191 singlet -65.134921 8.10 65341 153.045 1.38E-02 -8.06E-02 -8.56E-02 2.36E-01 2.64E-01
192 singlet -65.134805 8.10 65366 152.986 6.14E-03 -3.05E-02 5.51E-02 1.64E-01 1.75E-01
193 singlet -65.134586 8.11 65415 152.873 2.96E-02 3.48E-01 5.22E-02 1.57E-01 3.86E-01
194 singlet -65.134390 8.12 65457 152.773 4.04E-02 -2.47E-01 -1.70E-01 -3.36E-01 4.50E-01
195 singlet -65.134072 8.12 65527 152.610 3.12E-02 -3.18E-01 -1.51E-01 -1.80E-01 3.96E-01
196 singlet -65.133876 8.13 65570 152.510 4.55E-03 4.22E-02 1.26E-01 7.20E-02 1.51E-01
197 singlet -65.133541 8.14 65644 152.339 5.08E-03 6.29E-02 -2.81E-02 1.43E-01 1.59E-01
198 singlet -65.133081 8.15 65745 152.105 1.41E-02 1.40E-01 2.14E-01 -6.78E-02 2.65E-01
199 singlet -65.132472 8.17 65878 151.796 8.04E-03 1.05E-01 1.66E-01 3.75E-02 2.00E-01
200 singlet -65.132294 8.17 65917 151.706 1.68E-02 2.79E-01 6.08E-02 5.02E-02 2.90E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.15Osc. strength : 7.16E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 93a -1.0488 8.63
89a -6.6887 94a -0.8443 21.31
90a -6.6699 93a -1.0488 48.57
90a -6.6699 94a -0.8443 17.03

2 singlet∆E (eV): 4.15Osc. strength : 3.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 93a -1.0488 48.29
89a -6.6887 94a -0.8443 17.27
90a -6.6699 93a -1.0488 9.01
90a -6.6699 94a -0.8443 22.17
90a -6.6699 95a -0.6549 1.07

3 singlet∆E (eV): 4.25Osc. strength : 4.67E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0512 93a -1.0488 96.18

4 singlet∆E (eV): 4.52Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4735 93a -1.0488 1.71
92a -6.0512 94a -0.8443 40.25
92a -6.0512 95a -0.6549 53.51

5 singlet∆E (eV): 4.60Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -6.0512 94a -0.8443 54.09
92a -6.0512 95a -0.6549 40.94

6 singlet∆E (eV): 4.76Osc. strength : 1.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 1.32
84a -8.3325 94a -0.8443 1.06
87a -7.2899 95a -0.6549 3.19
91a -6.4735 94a -0.8443 2.99
92a -6.0512 96a -0.4855 87.66

7 singlet∆E (eV): 4.81Osc. strength : 1.79E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 93a -1.0488 1.57
91a -6.4735 93a -1.0488 90.86
92a -6.0512 94a -0.8443 2.01

8 singlet∆E (eV): 4.90Osc. strength : 1.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 1.13
88a -7.1475 96a -0.4855 2.75
91a -6.4735 94a -0.8443 55.3
91a -6.4735 95a -0.6549 35.18

9 singlet∆E (eV): 4.96Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1475 96a -0.4855 1.21
91a -6.4735 94a -0.8443 34.79
91a -6.4735 95a -0.6549 54.37
91a -6.4735 96a -0.4855 2.31
92a -6.0512 96a -0.4855 1.71

10 singlet∆E (eV): 5.06Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1475 95a -0.6549 3.98
89a -6.6887 95a -0.6549 5.69
90a -6.6699 95a -0.6549 1.7
90a -6.6699 96a -0.4855 3.06
91a -6.4735 95a -0.6549 1.58
91a -6.4735 96a -0.4855 77.45

11 singlet∆E (eV): 5.09Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 95a -0.6549 1.26
89a -6.6887 94a -0.8443 1.68
89a -6.6887 95a -0.6549 29.17
89a -6.6887 96a -0.4855 21.2
90a -6.6699 94a -0.8443 2.39
90a -6.6699 95a -0.6549 37.14
90a -6.6699 96a -0.4855 4.18

12 singlet∆E (eV): 5.12Osc. strength : 7.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 95a -0.6549 1.52
90a -6.6699 96a -0.4855 1.2
91a -6.4735 98a 0.1235 4.37
92a -6.0512 97a -0.1248 88.21

13 singlet∆E (eV): 5.14Osc. strength : 7.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 94a -0.8443 1.95
89a -6.6887 95a -0.6549 24.09
89a -6.6887 96a -0.4855 5.78
90a -6.6699 94a -0.8443 1.97
90a -6.6699 95a -0.6549 22.77
90a -6.6699 96a -0.4855 27.91
91a -6.4735 96a -0.4855 8.79
92a -6.0512 97a -0.1248 2.96

14 singlet∆E (eV): 5.30Osc. strength : 9.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 93a -1.0488 21.89
89a -6.6887 94a -0.8443 9.99
90a -6.6699 93a -1.0488 19.21
90a -6.6699 94a -0.8443 44.48
90a -6.6699 95a -0.6549 1.29

15 singlet∆E (eV): 5.31Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 93a -1.0488 19.84
89a -6.6887 94a -0.8443 45.86
89a -6.6887 95a -0.6549 1.02
90a -6.6699 93a -1.0488 21.31
90a -6.6699 94a -0.8443 9.81

16 singlet∆E (eV): 5.34Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4735 97a -0.1248 30.76
92a -6.0512 98a 0.1235 63.97

17 singlet∆E (eV): 5.39Osc. strength : 3.97E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 94a -0.8443 9.82
88a -7.1475 93a -1.0488 79.03
88a -7.1475 94a -0.8443 2.78

18 singlet∆E (eV): 5.49Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 93a -1.0488 61.52
87a -7.2899 94a -0.8443 2.41
88a -7.1475 94a -0.8443 26.67

19 singlet∆E (eV): 5.60Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 95a -0.6549 24.08
89a -6.6887 96a -0.4855 4.77
89a -6.6887 98a 0.1235 2.26
90a -6.6699 95a -0.6549 13.1
90a -6.6699 96a -0.4855 46.43
90a -6.6699 97a -0.1248 4.27

20 singlet∆E (eV): 5.62Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 95a -0.6549 3.18
89a -6.6887 96a -0.4855 40.11
89a -6.6887 97a -0.1248 13.62
89a -6.6887 98a 0.1235 9.87
90a -6.6699 95a -0.6549 13.3
90a -6.6699 96a -0.4855 1.33
90a -6.6699 97a -0.1248 8.13
90a -6.6699 98a 0.1235 4.83

21 singlet∆E (eV): 5.63Osc. strength : 4.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 95a -0.6549 2.75
89a -6.6887 97a -0.1248 12.92
89a -6.6887 98a 0.1235 11.46
89a -6.6887 99a 0.2899 1.64
90a -6.6699 96a -0.4855 4.67
90a -6.6699 97a -0.1248 35.59
90a -6.6699 98a 0.1235 16.67
90a -6.6699 99a 0.2899 3.87
91a -6.4735 97a -0.1248 2.7

22 singlet∆E (eV): 5.65Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 95a -0.6549 5.48
89a -6.6887 96a -0.4855 24.82
89a -6.6887 97a -0.1248 25.66
89a -6.6887 98a 0.1235 9.36
89a -6.6887 99a 0.2899 1.07
89a -6.6887 101a 0.6543 1.3
90a -6.6699 95a -0.6549 5.96
90a -6.6699 96a -0.4855 4.51
90a -6.6699 97a -0.1248 4.65
90a -6.6699 98a 0.1235 11.73

23 singlet∆E (eV): 5.66Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4735 97a -0.1248 1.36
92a -6.0512 98a 0.1235 1.56
92a -6.0512 99a 0.2899 35.45
92a -6.0512 100a 0.3317 54.19

24 singlet∆E (eV): 5.69Osc. strength : 8.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 93a -1.0488 1.36
88a -7.1475 95a -0.6549 1.56
88a -7.1475 97a -0.1248 2.76
90a -6.6699 97a -0.1248 1.07
91a -6.4735 97a -0.1248 18.56
91a -6.4735 98a 0.1235 11.51
92a -6.0512 97a -0.1248 1.64
92a -6.0512 98a 0.1235 7.68
92a -6.0512 99a 0.2899 33.28
92a -6.0512 100a 0.3317 11.82

25 singlet∆E (eV): 5.70Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 93a -1.0488 15.88
87a -7.2899 96a -0.4855 1.61
88a -7.1475 93a -1.0488 2.16
88a -7.1475 94a -0.8443 42.86
88a -7.1475 95a -0.6549 19.3
91a -6.4735 96a -0.4855 1.4
92a -6.0512 100a 0.3317 9.6

26 singlet∆E (eV): 5.72Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 93a -1.0488 1.48
88a -7.1475 94a -0.8443 4.74
90a -6.6699 97a -0.1248 1.65
91a -6.4735 97a -0.1248 37.2
91a -6.4735 101a 0.6543 1.39
92a -6.0512 98a 0.1235 20.92
92a -6.0512 99a 0.2899 10.59
92a -6.0512 100a 0.3317 15.31

27 singlet∆E (eV): 5.76Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 93a -1.0488 7.71
87a -7.2899 94a -0.8443 5.28
87a -7.2899 96a -0.4855 5.23
88a -7.1475 93a -1.0488 2.93
88a -7.1475 94a -0.8443 14.82
88a -7.1475 95a -0.6549 52.99
88a -7.1475 96a -0.4855 2.19
91a -6.4735 96a -0.4855 1.59

28 singlet∆E (eV): 5.79Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 93a -1.0488 5.01
87a -7.2899 94a -0.8443 73.86
88a -7.1475 93a -1.0488 8.72
88a -7.1475 95a -0.6549 3.46
91a -6.4735 94a -0.8443 1.06
92a -6.0512 99a 0.2899 1.3

29 singlet∆E (eV): 5.84Osc. strength : 7.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 95a -0.6549 3.97
85a -8.2461 96a -0.4855 4.18
86a -8.0880 93a -1.0488 8.53
86a -8.0880 95a -0.6549 40.83
86a -8.0880 96a -0.4855 16.66
87a -7.2899 95a -0.6549 3.54
91a -6.4735 98a 0.1235 3.02
92a -6.0512 99a 0.2899 1.19
92a -6.0512 101a 0.6543 1.36

30 singlet∆E (eV): 5.85Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 95a -0.6549 2.99
86a -8.0880 96a -0.4855 1.71
87a -7.2899 98a 0.1235 1.05
88a -7.1475 97a -0.1248 6.59
91a -6.4735 97a -0.1248 3.17
91a -6.4735 98a 0.1235 39.53
91a -6.4735 100a 0.3317 1.07
92a -6.0512 99a 0.2899 10.43
92a -6.0512 100a 0.3317 2.56
92a -6.0512 101a 0.6543 16.28

31 singlet∆E (eV): 5.91Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 95a -0.6549 1.78
84a -8.3325 96a -0.4855 1.76
85a -8.2461 93a -1.0488 7.18
85a -8.2461 94a -0.8443 1.5
85a -8.2461 95a -0.6549 29.46
85a -8.2461 96a -0.4855 23.76
86a -8.0880 93a -1.0488 7.43
86a -8.0880 95a -0.6549 5.09
86a -8.0880 96a -0.4855 6.46
87a -7.2899 95a -0.6549 2.86

32 singlet∆E (eV): 5.92Osc. strength : 2.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 4.78
84a -8.3325 94a -0.8443 5.11
85a -8.2461 93a -1.0488 3.88
85a -8.2461 95a -0.6549 1.49
85a -8.2461 96a -0.4855 2.35
86a -8.0880 93a -1.0488 1.74
86a -8.0880 95a -0.6549 1.6
87a -7.2899 95a -0.6549 56.86
88a -7.1475 96a -0.4855 7.59
91a -6.4735 100a 0.3317 1.63

33 singlet∆E (eV): 5.99Osc. strength : 4.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 93a -1.0488 1
87a -7.2899 95a -0.6549 10.9
88a -7.1475 95a -0.6549 1.66
88a -7.1475 96a -0.4855 11
91a -6.4735 98a 0.1235 8.36
91a -6.4735 99a 0.2899 5.21
91a -6.4735 100a 0.3317 18.93
92a -6.0512 101a 0.6543 25.04
92a -6.0512 102a 0.7317 9.03

34 singlet∆E (eV): 6.00Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 1.36
84a -8.3325 94a -0.8443 1.14
87a -7.2899 95a -0.6549 5.11
87a -7.2899 96a -0.4855 4.58
88a -7.1475 95a -0.6549 4.41
88a -7.1475 96a -0.4855 57.26
91a -6.4735 95a -0.6549 1.5
91a -6.4735 98a 0.1235 3.55
91a -6.4735 100a 0.3317 6.25
92a -6.0512 101a 0.6543 6.45

35 singlet∆E (eV): 6.04Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 97a -0.1248 8.2
88a -7.1475 98a 0.1235 6.84
91a -6.4735 99a 0.2899 32.63
91a -6.4735 100a 0.3317 3.58
91a -6.4735 101a 0.6543 1.78
91a -6.4735 102a 0.7317 1.07
92a -6.0512 101a 0.6543 4.06
92a -6.0512 102a 0.7317 17.62
92a -6.0512 103a 0.7912 12.89

36 singlet∆E (eV): 6.06Osc. strength : 9.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 93a -1.0488 3.06
85a -8.2461 94a -0.8443 1.79
85a -8.2461 95a -0.6549 2.24
86a -8.0880 93a -1.0488 21.53
86a -8.0880 94a -0.8443 10.93
86a -8.0880 95a -0.6549 1.22
86a -8.0880 96a -0.4855 4.12
87a -7.2899 95a -0.6549 5.85
87a -7.2899 96a -0.4855 37.3
88a -7.1475 95a -0.6549 3.7

37 singlet∆E (eV): 6.09Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 1.99
83a -8.4984 94a -0.8443 1.35
85a -8.2461 94a -0.8443 2.03
85a -8.2461 95a -0.6549 1.23
86a -8.0880 93a -1.0488 27.35
86a -8.0880 94a -0.8443 8.54
86a -8.0880 95a -0.6549 3.32
86a -8.0880 96a -0.4855 3.21
87a -7.2899 96a -0.4855 38.68
88a -7.1475 95a -0.6549 2.06

38 singlet∆E (eV): 6.11Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 93a -1.0488 1.85
87a -7.2899 97a -0.1248 1.14
88a -7.1475 98a 0.1235 1.44
91a -6.4735 98a 0.1235 10.02
91a -6.4735 99a 0.2899 2.06
91a -6.4735 100a 0.3317 6.05
91a -6.4735 101a 0.6543 1.92
91a -6.4735 103a 0.7912 2.75
91a -6.4735 105a 0.9548 2.15
92a -6.0512 97a -0.1248 1.46

39 singlet∆E (eV): 6.15Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 93a -1.0488 41.98
85a -8.2461 94a -0.8443 16.65
85a -8.2461 95a -0.6549 3.5
85a -8.2461 96a -0.4855 5.36
86a -8.0880 93a -1.0488 4.17
86a -8.0880 94a -0.8443 14.15
86a -8.0880 95a -0.6549 1.24
86a -8.0880 96a -0.4855 1.37
92a -6.0512 101a 0.6543 1.15

40 singlet∆E (eV): 6.18Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4735 98a 0.1235 2.9
91a -6.4735 99a 0.2899 7.5
91a -6.4735 100a 0.3317 3.7
91a -6.4735 101a 0.6543 7.12
91a -6.4735 103a 0.7912 1.03
91a -6.4735 104a 0.8503 1.12
91a -6.4735 105a 0.9548 3.82
91a -6.4735 108a 1.1091 3.1
92a -6.0512 101a 0.6543 1.25
92a -6.0512 102a 0.7317 2.08

41 singlet∆E (eV): 6.21Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 97a -0.1248 2.89
88a -7.1475 98a 0.1235 1
89a -6.6887 98a 0.1235 9.66
90a -6.6699 97a -0.1248 12.32
90a -6.6699 98a 0.1235 3.24
90a -6.6699 101a 0.6543 1.54
90a -6.6699 103a 0.7912 1.51
91a -6.4735 100a 0.3317 6.18
91a -6.4735 101a 0.6543 1.05
91a -6.4735 105a 0.9548 1.99

42 singlet∆E (eV): 6.21Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1475 97a -0.1248 7.26
89a -6.6887 97a -0.1248 6.56
89a -6.6887 98a 0.1235 5.33
89a -6.6887 103a 0.7912 1.04
90a -6.6699 97a -0.1248 10.78
90a -6.6699 98a 0.1235 10.56
90a -6.6699 99a 0.2899 1.23
90a -6.6699 101a 0.6543 1.76
90a -6.6699 103a 0.7912 1.98
91a -6.4735 98a 0.1235 4.34

43 singlet∆E (eV): 6.22Osc. strength : 8.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 98a 0.1235 1.77
88a -7.1475 97a -0.1248 8.1
89a -6.6887 97a -0.1248 2.67
89a -6.6887 98a 0.1235 14.01
89a -6.6887 102a 0.7317 1.08
90a -6.6699 97a -0.1248 12.99
90a -6.6699 99a 0.2899 1.66
90a -6.6699 101a 0.6543 3.55
91a -6.4735 99a 0.2899 3.7
91a -6.4735 100a 0.3317 18.03

44 singlet∆E (eV): 6.22Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1475 97a -0.1248 1.49
89a -6.6887 97a -0.1248 30.19
89a -6.6887 98a 0.1235 5.99
89a -6.6887 99a 0.2899 1.17
89a -6.6887 101a 0.6543 7.3
89a -6.6887 104a 0.8503 1.01
90a -6.6699 97a -0.1248 1.22
90a -6.6699 98a 0.1235 20.45
90a -6.6699 105a 0.9548 1.02
91a -6.4735 99a 0.2899 4.55

45 singlet∆E (eV): 6.24Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 98a 0.1235 2.12
88a -7.1475 97a -0.1248 6.69
89a -6.6887 97a -0.1248 1.4
90a -6.6699 98a 0.1235 2.2
91a -6.4735 98a 0.1235 1.31
91a -6.4735 99a 0.2899 15.08
91a -6.4735 100a 0.3317 1.34
91a -6.4735 103a 0.7912 2.07
92a -6.0512 101a 0.6543 2.34
92a -6.0512 102a 0.7317 21.43

46 singlet∆E (eV): 6.26Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 97a -0.1248 9.14
87a -7.2899 98a 0.1235 1.71
88a -7.1475 97a -0.1248 23.9
88a -7.1475 98a 0.1235 8.31
91a -6.4735 99a 0.2899 10.14
91a -6.4735 100a 0.3317 2.44
91a -6.4735 106a 0.9911 1.19
91a -6.4735 108a 1.1091 2.19
92a -6.0512 103a 0.7912 6.95
92a -6.0512 104a 0.8503 1.49

47 singlet∆E (eV): 6.30Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 97a -0.1248 23.32
87a -7.2899 98a 0.1235 4.38
88a -7.1475 97a -0.1248 5.54
88a -7.1475 98a 0.1235 8.87
90a -6.6699 101a 0.6543 1.09
91a -6.4735 99a 0.2899 2.41
91a -6.4735 100a 0.3317 12.36
91a -6.4735 102a 0.7317 1.84
91a -6.4735 106a 0.9911 1.53
92a -6.0512 102a 0.7317 3.55

48 singlet∆E (eV): 6.31Osc. strength : 3.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 93a -1.0488 3.79
88a -7.1475 97a -0.1248 5.27
89a -6.6887 100a 0.3317 1.41
91a -6.4735 99a 0.2899 5.97
91a -6.4735 100a 0.3317 8.49
91a -6.4735 102a 0.7317 1.1
91a -6.4735 108a 1.1091 1.04
92a -6.0512 103a 0.7912 18.95
92a -6.0512 104a 0.8503 6.31
92a -6.0512 105a 0.9548 26.13

49 singlet∆E (eV): 6.32Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 93a -1.0488 1.52
87a -7.2899 97a -0.1248 1.29
91a -6.4735 98a 0.1235 1.3
91a -6.4735 99a 0.2899 1.09
91a -6.4735 102a 0.7317 1.46
91a -6.4735 103a 0.7912 1.35
91a -6.4735 105a 0.9548 2.18
92a -6.0512 103a 0.7912 3.3
92a -6.0512 104a 0.8503 2.18
92a -6.0512 105a 0.9548 6.54

50 singlet∆E (eV): 6.35Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1475 97a -0.1248 2.39
89a -6.6887 97a -0.1248 1.29
89a -6.6887 101a 0.6543 8.66
89a -6.6887 102a 0.7317 1.31
89a -6.6887 106a 0.9911 1.55
89a -6.6887 107a 1.0224 2.39
89a -6.6887 108a 1.1091 2.29
90a -6.6699 98a 0.1235 10.75
90a -6.6699 99a 0.2899 8.35
90a -6.6699 100a 0.3317 29.44

51 singlet∆E (eV): 6.36Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 98a 0.1235 11.82
89a -6.6887 99a 0.2899 4.68
89a -6.6887 100a 0.3317 23.65
89a -6.6887 101a 0.6543 4.15
89a -6.6887 103a 0.7912 2.82
89a -6.6887 104a 0.8503 6.57
89a -6.6887 105a 0.9548 11.21
89a -6.6887 108a 1.1091 1
90a -6.6699 97a -0.1248 1.9
90a -6.6699 100a 0.3317 1.44

52 singlet∆E (eV): 6.39Osc. strength : 4.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 93a -1.0488 1.92
89a -6.6887 97a -0.1248 1.22
89a -6.6887 100a 0.3317 2.26
89a -6.6887 102a 0.7317 2.02
89a -6.6887 103a 0.7912 7.53
89a -6.6887 104a 0.8503 1.74
89a -6.6887 106a 0.9911 1.77
89a -6.6887 107a 1.0224 4.55
89a -6.6887 108a 1.1091 3.03
90a -6.6699 98a 0.1235 2.68

53 singlet∆E (eV): 6.41Osc. strength : 2.53E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 93a -1.0488 4.85
89a -6.6887 98a 0.1235 1.24
89a -6.6887 99a 0.2899 11.63
89a -6.6887 100a 0.3317 22.06
89a -6.6887 102a 0.7317 7.8
89a -6.6887 104a 0.8503 1.81
89a -6.6887 105a 0.9548 15.45
90a -6.6699 99a 0.2899 3.92
90a -6.6699 102a 0.7317 5.69
90a -6.6699 103a 0.7912 2.84

54 singlet∆E (eV): 6.42Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 94a -0.8443 3.45
84a -8.3325 93a -1.0488 43.66
85a -8.2461 94a -0.8443 3.22
86a -8.0880 93a -1.0488 1.2
86a -8.0880 94a -0.8443 1.55
87a -7.2899 96a -0.4855 2.61
89a -6.6887 98a 0.1235 2.34
89a -6.6887 100a 0.3317 3.32
90a -6.6699 100a 0.3317 2.08
90a -6.6699 103a 0.7912 1.07

55 singlet∆E (eV): 6.45Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1475 97a -0.1248 3.85
90a -6.6699 99a 0.2899 4.16
90a -6.6699 100a 0.3317 6.21
91a -6.4735 101a 0.6543 2.37
91a -6.4735 102a 0.7317 2.57
91a -6.4735 103a 0.7912 2.26
91a -6.4735 104a 0.8503 1.74
92a -6.0512 99a 0.2899 1.16
92a -6.0512 106a 0.9911 30.97
92a -6.0512 108a 1.1091 28.67

56 singlet∆E (eV): 6.47Osc. strength : 8.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6887 98a 0.1235 3.13
89a -6.6887 99a 0.2899 10.46
89a -6.6887 101a 0.6543 1.31
89a -6.6887 105a 0.9548 1.51
90a -6.6699 98a 0.1235 2.41
90a -6.6699 99a 0.2899 51.62
90a -6.6699 100a 0.3317 10.6
90a -6.6699 101a 0.6543 2.95
90a -6.6699 102a 0.7317 1.14
90a -6.6699 108a 1.1091 2.36

57 singlet∆E (eV): 6.49Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 93a -1.0488 9.29
85a -8.2461 94a -0.8443 6.93
85a -8.2461 96a -0.4855 1.24
86a -8.0880 93a -1.0488 14
86a -8.0880 94a -0.8443 41.91
86a -8.0880 96a -0.4855 3.76
89a -6.6887 99a 0.2899 2.84
91a -6.4735 101a 0.6543 6.7
91a -6.4735 102a 0.7317 1.85
92a -6.0512 104a 0.8503 1.49

58 singlet∆E (eV): 6.50Osc. strength : 8.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 94a -0.8443 1.05
89a -6.6887 98a 0.1235 2
89a -6.6887 99a 0.2899 45.73
89a -6.6887 100a 0.3317 13.51
89a -6.6887 103a 0.7912 2.07
89a -6.6887 105a 0.9548 2.36
89a -6.6887 106a 0.9911 1.04
89a -6.6887 108a 1.1091 1.98
90a -6.6699 98a 0.1235 2.67
90a -6.6699 99a 0.2899 5.48

59 singlet∆E (eV): 6.51Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 93a -1.0488 11.29
85a -8.2461 93a -1.0488 5.5
86a -8.0880 93a -1.0488 1.63
86a -8.0880 94a -0.8443 8.36
87a -7.2899 97a -0.1248 1.86
88a -7.1475 100a 0.3317 2.24
89a -6.6887 99a 0.2899 1.09
90a -6.6699 99a 0.2899 2.12
90a -6.6699 100a 0.3317 1.36
91a -6.4735 101a 0.6543 28.46

60 singlet∆E (eV): 6.58Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 97a -0.1248 11.11
91a -6.4735 101a 0.6543 18.6
91a -6.4735 102a 0.7317 28.8
91a -6.4735 103a 0.7912 8.41
91a -6.4735 106a 0.9911 4.46
91a -6.4735 108a 1.1091 5.74
92a -6.0512 105a 0.9548 2.02
92a -6.0512 106a 0.9911 1.48
92a -6.0512 108a 1.1091 1.74
92a -6.0512 109a 1.2959 7.77

61 singlet∆E (eV): 6.63Osc. strength : 5.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 7.79
83a -8.4984 94a -0.8443 1
84a -8.3325 93a -1.0488 3.75
84a -8.3325 94a -0.8443 7.9
85a -8.2461 93a -1.0488 13.75
85a -8.2461 94a -0.8443 36.51
85a -8.2461 95a -0.6549 1.03
85a -8.2461 96a -0.4855 3.76
86a -8.0880 93a -1.0488 2.13
86a -8.0880 94a -0.8443 4.01

62 singlet∆E (eV): 6.64Osc. strength : 1.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 4.43
84a -8.3325 93a -1.0488 1.3
84a -8.3325 94a -0.8443 2.53
85a -8.2461 93a -1.0488 4.09
85a -8.2461 94a -0.8443 15.36
87a -7.2899 97a -0.1248 2.96
87a -7.2899 98a 0.1235 2.14
87a -7.2899 100a 0.3317 1.59
88a -7.1475 97a -0.1248 1.07
88a -7.1475 98a 0.1235 2.71

63 singlet∆E (eV): 6.65Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 4.12
84a -8.3325 94a -0.8443 3.23
85a -8.2461 94a -0.8443 2.6
87a -7.2899 97a -0.1248 1.11
87a -7.2899 98a 0.1235 2.31
87a -7.2899 100a 0.3317 1.1
88a -7.1475 97a -0.1248 4.24
88a -7.1475 98a 0.1235 3.27
88a -7.1475 99a 0.2899 3.14
88a -7.1475 101a 0.6543 1.34

64 singlet∆E (eV): 6.69Osc. strength : 8.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 97a -0.1248 3.46
87a -7.2899 101a 0.6543 1.05
88a -7.1475 97a -0.1248 1.3
88a -7.1475 98a 0.1235 9.54
88a -7.1475 99a 0.2899 1.4
89a -6.6887 100a 0.3317 1.84
91a -6.4735 101a 0.6543 9.6
91a -6.4735 103a 0.7912 1.38
91a -6.4735 106a 0.9911 15.17
91a -6.4735 107a 1.0224 17.87

65 singlet∆E (eV): 6.71Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 94a -0.8443 1.06
84a -8.3325 95a -0.6549 3.42
85a -8.2461 95a -0.6549 1.12
85a -8.2461 96a -0.4855 3.76
86a -8.0880 95a -0.6549 11.15
86a -8.0880 96a -0.4855 15.23
87a -7.2899 97a -0.1248 7.3
88a -7.1475 98a 0.1235 20.11
91a -6.4735 103a 0.7912 7.33
91a -6.4735 104a 0.8503 5.33

66 singlet∆E (eV): 6.71Osc. strength : 6.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 95a -0.6549 2.64
85a -8.2461 96a -0.4855 7.16
86a -8.0880 93a -1.0488 1.42
86a -8.0880 95a -0.6549 18.18
86a -8.0880 96a -0.4855 26.89
87a -7.2899 97a -0.1248 6.97
88a -7.1475 98a 0.1235 15.93
91a -6.4735 103a 0.7912 5.96
91a -6.4735 106a 0.9911 1.77

67 singlet∆E (eV): 6.74Osc. strength : 8.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 2.4
84a -8.3325 94a -0.8443 3.22
84a -8.3325 95a -0.6549 2.81
87a -7.2899 97a -0.1248 2.62
87a -7.2899 98a 0.1235 3.47
87a -7.2899 100a 0.3317 1.5
88a -7.1475 98a 0.1235 5.71
88a -7.1475 101a 0.6543 2.59
91a -6.4735 103a 0.7912 1.28
91a -6.4735 104a 0.8503 23.15

68 singlet∆E (eV): 6.75Osc. strength : 6.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 1.59
84a -8.3325 94a -0.8443 1.93
84a -8.3325 95a -0.6549 1.53
87a -7.2899 97a -0.1248 1.35
87a -7.2899 98a 0.1235 6.77
88a -7.1475 97a -0.1248 1.07
88a -7.1475 99a 0.2899 1.31
88a -7.1475 100a 0.3317 2.74
88a -7.1475 101a 0.6543 1.07
88a -7.1475 105a 0.9548 1.37

69 singlet∆E (eV): 6.76Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 98a 0.1235 6.17
88a -7.1475 97a -0.1248 1.84
88a -7.1475 100a 0.3317 3.21
89a -6.6887 100a 0.3317 11.87
89a -6.6887 101a 0.6543 3.27
89a -6.6887 102a 0.7317 1.48
89a -6.6887 104a 0.8503 1.88
89a -6.6887 109a 1.2959 1.81
90a -6.6699 100a 0.3317 3.55
90a -6.6699 101a 0.6543 33.49

70 singlet∆E (eV): 6.76Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 8.97
84a -8.3325 95a -0.6549 3.52
85a -8.2461 95a -0.6549 4.93
86a -8.0880 96a -0.4855 1.25
88a -7.1475 100a 0.3317 1.72
89a -6.6887 99a 0.2899 1.32
89a -6.6887 100a 0.3317 2.02
89a -6.6887 101a 0.6543 20.44
89a -6.6887 102a 0.7317 7.97
89a -6.6887 103a 0.7912 1.84

71 singlet∆E (eV): 6.78Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 2.37
85a -8.2461 95a -0.6549 1.03
87a -7.2899 97a -0.1248 2.75
87a -7.2899 98a 0.1235 29.56
87a -7.2899 99a 0.2899 1.76
88a -7.1475 97a -0.1248 5.65
88a -7.1475 100a 0.3317 6.28
88a -7.1475 102a 0.7317 1.1
88a -7.1475 108a 1.1091 1.06
89a -6.6887 99a 0.2899 1.43

72 singlet∆E (eV): 6.80Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 11.67
84a -8.3325 94a -0.8443 5.28
84a -8.3325 95a -0.6549 6.94
85a -8.2461 95a -0.6549 12.04
85a -8.2461 96a -0.4855 3.79
86a -8.0880 96a -0.4855 2.32
87a -7.2899 98a 0.1235 2.59
88a -7.1475 100a 0.3317 7.12
89a -6.6887 101a 0.6543 3.58
90a -6.6699 101a 0.6543 6.05

73 singlet∆E (eV): 6.80Osc. strength : 7.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 94a -0.8443 12.24
84a -8.3325 95a -0.6549 9.37
85a -8.2461 95a -0.6549 3.23
87a -7.2899 98a 0.1235 3.52
87a -7.2899 99a 0.2899 1.06
87a -7.2899 100a 0.3317 1.48
87a -7.2899 102a 0.7317 1.66
88a -7.1475 99a 0.2899 7.75
88a -7.1475 100a 0.3317 3.12
89a -6.6887 101a 0.6543 4.73

74 singlet∆E (eV): 6.81Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 3.3
87a -7.2899 98a 0.1235 1.38
87a -7.2899 100a 0.3317 3.45
88a -7.1475 99a 0.2899 5.16
88a -7.1475 100a 0.3317 26.04
88a -7.1475 101a 0.6543 2.08
88a -7.1475 104a 0.8503 1.05
91a -6.4735 103a 0.7912 3.34
91a -6.4735 104a 0.8503 2.22
91a -6.4735 105a 0.9548 7.96

75 singlet∆E (eV): 6.82Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 94a -0.8443 1.01
85a -8.2461 94a -0.8443 1.42
85a -8.2461 95a -0.6549 11.5
85a -8.2461 96a -0.4855 13.36
86a -8.0880 95a -0.6549 2.71
86a -8.0880 96a -0.4855 1.51
87a -7.2899 100a 0.3317 1.28
88a -7.1475 99a 0.2899 4.41
88a -7.1475 100a 0.3317 2.05
89a -6.6887 102a 0.7317 5.55

76 singlet∆E (eV): 6.83Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 22.23
84a -8.3325 94a -0.8443 15.66
85a -8.2461 94a -0.8443 1.78
85a -8.2461 95a -0.6549 10.99
85a -8.2461 96a -0.4855 12.85
86a -8.0880 95a -0.6549 2.75
86a -8.0880 96a -0.4855 1.39
87a -7.2899 100a 0.3317 1.79
88a -7.1475 99a 0.2899 2.86
88a -7.1475 100a 0.3317 2.57

77 singlet∆E (eV): 6.84Osc. strength : 6.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 1.24
83a -8.4984 94a -0.8443 1.06
84a -8.3325 94a -0.8443 1.04
89a -6.6887 98a 0.1235 2.4
89a -6.6887 101a 0.6543 11.97
89a -6.6887 102a 0.7317 19.53
89a -6.6887 103a 0.7912 1.86
89a -6.6887 105a 0.9548 3.68
89a -6.6887 106a 0.9911 8.58
89a -6.6887 108a 1.1091 4.02

78 singlet∆E (eV): 6.85Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 100a 0.3317 1.57
87a -7.2899 101a 0.6543 1.13
88a -7.1475 100a 0.3317 2.6
88a -7.1475 103a 0.7912 1.84
89a -6.6887 98a 0.1235 1.16
89a -6.6887 99a 0.2899 1.3
89a -6.6887 101a 0.6543 2.63
89a -6.6887 102a 0.7317 3.04
89a -6.6887 103a 0.7912 1.18
89a -6.6887 106a 0.9911 1.04

79 singlet∆E (eV): 6.86Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 93a -1.0488 2.64
83a -8.4984 94a -0.8443 1
83a -8.4984 97a -0.1248 1.17
87a -7.2899 98a 0.1235 1.24
87a -7.2899 99a 0.2899 5.89
87a -7.2899 100a 0.3317 26.56
88a -7.1475 101a 0.6543 7.39
88a -7.1475 102a 0.7317 2.05
91a -6.4735 104a 0.8503 16.58
91a -6.4735 105a 0.9548 5.03

80 singlet∆E (eV): 6.89Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 94a -0.8443 5.76
84a -8.3325 93a -1.0488 1.6
84a -8.3325 94a -0.8443 1.63
87a -7.2899 100a 0.3317 1.15
88a -7.1475 99a 0.2899 5.96
88a -7.1475 101a 0.6543 1.15
89a -6.6887 102a 0.7317 1.26
90a -6.6699 102a 0.7317 4.48
91a -6.4735 103a 0.7912 1.24
91a -6.4735 105a 0.9548 8.98

81 singlet∆E (eV): 6.90Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 2.1
83a -8.4984 93a -1.0488 2.01
83a -8.4984 96a -0.4855 1.07
84a -8.3325 94a -0.8443 16.45
84a -8.3325 95a -0.6549 23.35
85a -8.2461 96a -0.4855 3.75
87a -7.2899 100a 0.3317 1.9
88a -7.1475 99a 0.2899 4.02
89a -6.6887 99a 0.2899 1.05
89a -6.6887 102a 0.7317 3.54

82 singlet∆E (eV): 6.91Osc. strength : 8.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 1.68
83a -8.4984 94a -0.8443 1.09
83a -8.4984 95a -0.6549 1.23
84a -8.3325 94a -0.8443 4.49
84a -8.3325 95a -0.6549 2.63
87a -7.2899 99a 0.2899 1.26
88a -7.1475 99a 0.2899 3.51
89a -6.6887 99a 0.2899 3.76
89a -6.6887 100a 0.3317 1.8
89a -6.6887 101a 0.6543 1.44

83 singlet∆E (eV): 6.92Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 1.49
83a -8.4984 94a -0.8443 2.98
84a -8.3325 95a -0.6549 7.7
87a -7.2899 98a 0.1235 2.11
87a -7.2899 99a 0.2899 1.09
88a -7.1475 99a 0.2899 15.53
88a -7.1475 100a 0.3317 4.78
89a -6.6887 102a 0.7317 1.83
89a -6.6887 103a 0.7912 10.11
89a -6.6887 104a 0.8503 3.73

84 singlet∆E (eV): 6.93Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 11.5
83a -8.4984 94a -0.8443 10.76
83a -8.4984 95a -0.6549 2.91
84a -8.3325 94a -0.8443 1.12
84a -8.3325 95a -0.6549 2.91
84a -8.3325 96a -0.4855 1.07
87a -7.2899 98a 0.1235 4.76
88a -7.1475 99a 0.2899 22.04
88a -7.1475 100a 0.3317 4.09
89a -6.6887 103a 0.7912 3.52

85 singlet∆E (eV): 6.93Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 8.52
83a -8.4984 94a -0.8443 20.82
83a -8.4984 95a -0.6549 5.3
84a -8.3325 93a -1.0488 2.44
84a -8.3325 95a -0.6549 6.59
84a -8.3325 96a -0.4855 1.39
87a -7.2899 98a 0.1235 1.04
87a -7.2899 99a 0.2899 6.17
88a -7.1475 99a 0.2899 5.1
88a -7.1475 100a 0.3317 2.96

86 singlet∆E (eV): 6.96Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 53.81
82a -8.7096 94a -0.8443 2.16
83a -8.4984 93a -1.0488 1.24
83a -8.4984 94a -0.8443 22.06
84a -8.3325 93a -1.0488 1.49
84a -8.3325 95a -0.6549 6.98
84a -8.3325 96a -0.4855 2.55

87 singlet∆E (eV): 6.97Osc. strength : 3.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 1.36
84a -8.3325 94a -0.8443 1.16
87a -7.2899 100a 0.3317 1.47
91a -6.4735 104a 0.8503 2.65
91a -6.4735 105a 0.9548 4.53
91a -6.4735 106a 0.9911 3.32
91a -6.4735 108a 1.1091 3.25
92a -6.0512 110a 1.4947 49.74
92a -6.0512 111a 1.5431 20.44

88 singlet∆E (eV): 6.99Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 2.4
83a -8.4984 94a -0.8443 10.73
83a -8.4984 95a -0.6549 1.46
84a -8.3325 96a -0.4855 1.72
87a -7.2899 99a 0.2899 36.29
87a -7.2899 100a 0.3317 3.18
88a -7.1475 100a 0.3317 1.45
88a -7.1475 102a 0.7317 1.2
88a -7.1475 103a 0.7912 1.4
89a -6.6887 107a 1.0224 1.16

89 singlet∆E (eV): 6.99Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 94a -0.8443 1.61
83a -8.4984 95a -0.6549 1.13
89a -6.6887 103a 0.7912 4.91
89a -6.6887 107a 1.0224 1.53
89a -6.6887 109a 1.2959 2.37
89a -6.6887 113a 1.7110 3.27
90a -6.6699 99a 0.2899 1.97
90a -6.6699 101a 0.6543 2.74
90a -6.6699 103a 0.7912 10.35
90a -6.6699 106a 0.9911 17.52

90 singlet∆E (eV): 7.01Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 95a -0.6549 5.81
84a -8.3325 95a -0.6549 1.73
87a -7.2899 99a 0.2899 1.86
87a -7.2899 100a 0.3317 4.44
88a -7.1475 99a 0.2899 1.08
89a -6.6887 103a 0.7912 2
89a -6.6887 106a 0.9911 5.54
89a -6.6887 107a 1.0224 9.79
90a -6.6699 103a 0.7912 1.95
90a -6.6699 109a 1.2959 1.17

91 singlet∆E (eV): 7.01Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 99a 0.2899 6.31
87a -7.2899 100a 0.3317 4.83
89a -6.6887 101a 0.6543 3.02
89a -6.6887 102a 0.7317 1.9
89a -6.6887 103a 0.7912 2.19
89a -6.6887 106a 0.9911 16.04
89a -6.6887 107a 1.0224 23.71
89a -6.6887 112a 1.6070 1.86
90a -6.6699 106a 0.9911 2.52
90a -6.6699 107a 1.0224 2.88

92 singlet∆E (eV): 7.04Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 1.89
83a -8.4984 95a -0.6549 12.36
84a -8.3325 96a -0.4855 3.85
87a -7.2899 99a 0.2899 1.17
87a -7.2899 100a 0.3317 3.75
88a -7.1475 100a 0.3317 1.29
91a -6.4735 105a 0.9548 1.55
91a -6.4735 107a 1.0224 6.87
91a -6.4735 109a 1.2959 1.42
92a -6.0512 112a 1.6070 52.6

93 singlet∆E (eV): 7.05Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 1.2
83a -8.4984 95a -0.6549 8.54
84a -8.3325 96a -0.4855 5.47
87a -7.2899 99a 0.2899 7.23
87a -7.2899 100a 0.3317 1.03
89a -6.6887 101a 0.6543 2.4
89a -6.6887 102a 0.7317 2.41
89a -6.6887 103a 0.7912 1.14
89a -6.6887 104a 0.8503 4.08
89a -6.6887 105a 0.9548 1.56

94 singlet∆E (eV): 7.06Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 2.11
83a -8.4984 95a -0.6549 22.62
84a -8.3325 96a -0.4855 2.69
86a -8.0880 97a -0.1248 1.2
87a -7.2899 99a 0.2899 6.09
89a -6.6887 101a 0.6543 1.34
89a -6.6887 102a 0.7317 1.8
89a -6.6887 103a 0.7912 1.34
89a -6.6887 104a 0.8503 5.18
89a -6.6887 105a 0.9548 1.04

95 singlet∆E (eV): 7.07Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 93a -1.0488 1.81
83a -8.4984 95a -0.6549 24.05
83a -8.4984 96a -0.4855 1.08
84a -8.3325 95a -0.6549 1.3
84a -8.3325 96a -0.4855 60.18
85a -8.2461 96a -0.4855 1.17

96 singlet∆E (eV): 7.10Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 97a -0.1248 1.46
89a -6.6887 101a 0.6543 2.76
89a -6.6887 103a 0.7912 1.89
89a -6.6887 104a 0.8503 50.15
89a -6.6887 105a 0.9548 8.16
90a -6.6699 101a 0.6543 1.97
90a -6.6699 102a 0.7317 1.07
90a -6.6699 104a 0.8503 18.34
90a -6.6699 105a 0.9548 2.72

97 singlet∆E (eV): 7.13Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 93a -1.0488 1.85
82a -8.7096 94a -0.8443 5.61
82a -8.7096 95a -0.6549 4.59
87a -7.2899 100a 0.3317 7.06
88a -7.1475 101a 0.6543 1.38
88a -7.1475 102a 0.7317 1.16
89a -6.6887 104a 0.8503 1.41
91a -6.4735 108a 1.1091 1.71
91a -6.4735 109a 1.2959 33.44
92a -6.0512 111a 1.5431 3.09

98 singlet∆E (eV): 7.14Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 93a -1.0488 73.41
82a -8.7096 93a -1.0488 1.12
82a -8.7096 94a -0.8443 6.1
84a -8.3325 96a -0.4855 1.13
87a -7.2899 100a 0.3317 1.8
91a -6.4735 109a 1.2959 4.97

99 singlet∆E (eV): 7.15Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 93a -1.0488 6.68
87a -7.2899 100a 0.3317 2.75
88a -7.1475 101a 0.6543 1.66
89a -6.6887 102a 0.7317 2.96
89a -6.6887 106a 0.9911 1.77
89a -6.6887 107a 1.0224 1.11
90a -6.6699 101a 0.6543 1.14
90a -6.6699 102a 0.7317 1.79
90a -6.6699 103a 0.7912 1.6
90a -6.6699 106a 0.9911 2.81

100 singlet∆E (eV): 7.15Osc. strength : 4.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 93a -1.0488 7.98
81a -8.9192 93a -1.0488 6.93
82a -8.7096 93a -1.0488 1.3
82a -8.7096 94a -0.8443 41.26
82a -8.7096 95a -0.6549 18.18
83a -8.4984 96a -0.4855 3.14
86a -8.0880 97a -0.1248 2.39
92a -6.0512 113a 1.7110 7.6

101 singlet∆E (eV): 7.15Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 100a 0.3317 1.22
88a -7.1475 101a 0.6543 2.19
89a -6.6887 101a 0.6543 1.38
89a -6.6887 102a 0.7317 5.43
89a -6.6887 103a 0.7912 1.92
89a -6.6887 104a 0.8503 2.16
89a -6.6887 106a 0.9911 6.63
89a -6.6887 107a 1.0224 2.4
89a -6.6887 108a 1.1091 3.15
90a -6.6699 101a 0.6543 2.07

102 singlet∆E (eV): 7.18Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 93a -1.0488 2.64
82a -8.7096 94a -0.8443 1.47
82a -8.7096 95a -0.6549 3.82
83a -8.4984 95a -0.6549 2.86
83a -8.4984 96a -0.4855 42.2
84a -8.3325 95a -0.6549 2.05
86a -8.0880 97a -0.1248 22.82
86a -8.0880 98a 0.1235 1.21
88a -7.1475 101a 0.6543 4.87
91a -6.4735 109a 1.2959 1.25

103 singlet∆E (eV): 7.18Osc. strength : 7.31E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 96a -0.4855 1.14
86a -8.0880 97a -0.1248 7.05
87a -7.2899 100a 0.3317 1.88
87a -7.2899 101a 0.6543 3
87a -7.2899 103a 0.7912 1.49
87a -7.2899 105a 0.9548 2.58
88a -7.1475 100a 0.3317 1.67
88a -7.1475 101a 0.6543 29.79
88a -7.1475 102a 0.7317 1.26
88a -7.1475 103a 0.7912 15.89

104 singlet∆E (eV): 7.19Osc. strength : 7.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 93a -1.0488 1.09
82a -8.7096 95a -0.6549 1.18
83a -8.4984 96a -0.4855 32.38
84a -8.3325 96a -0.4855 2.87
85a -8.2461 100a 0.3317 1.02
86a -8.0880 97a -0.1248 42.05

105 singlet∆E (eV): 7.20Osc. strength : 5.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 93a -1.0488 74.12
80a -8.9731 94a -0.8443 4
81a -8.9192 93a -1.0488 2.83
82a -8.7096 94a -0.8443 4.22
82a -8.7096 95a -0.6549 1.85
86a -8.0880 97a -0.1248 1.58
91a -6.4735 109a 1.2959 1.2

106 singlet∆E (eV): 7.23Osc. strength : 2.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.1475 101a 0.6543 1.68
89a -6.6887 102a 0.7317 1.94
89a -6.6887 103a 0.7912 19.66
89a -6.6887 104a 0.8503 2.38
89a -6.6887 105a 0.9548 1.21
89a -6.6887 106a 0.9911 15.57
89a -6.6887 107a 1.0224 11.25
89a -6.6887 108a 1.1091 4.27
90a -6.6699 102a 0.7317 1.42
90a -6.6699 103a 0.7912 8.82

107 singlet∆E (eV): 7.24Osc. strength : 9.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 95a -0.6549 2.17
87a -7.2899 100a 0.3317 2.18
87a -7.2899 101a 0.6543 9.32
87a -7.2899 102a 0.7317 1.03
87a -7.2899 103a 0.7912 2.16
87a -7.2899 104a 0.8503 2.89
87a -7.2899 105a 0.9548 1.48
87a -7.2899 108a 1.1091 3.11
88a -7.1475 101a 0.6543 11.2
88a -7.1475 103a 0.7912 6.02

108 singlet∆E (eV): 7.25Osc. strength : 5.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 94a -0.8443 19.44
82a -8.7096 95a -0.6549 29.01
82a -8.7096 96a -0.4855 3.94
85a -8.2461 97a -0.1248 8.37
87a -7.2899 101a 0.6543 6.23
87a -7.2899 105a 0.9548 2.4
88a -7.1475 100a 0.3317 1.39
88a -7.1475 102a 0.7317 1.39
88a -7.1475 103a 0.7912 1.65
88a -7.1475 104a 0.8503 4.06

109 singlet∆E (eV): 7.25Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 94a -0.8443 11.38
82a -8.7096 95a -0.6549 16.6
82a -8.7096 96a -0.4855 1.75
83a -8.4984 96a -0.4855 1.48
87a -7.2899 100a 0.3317 1
87a -7.2899 101a 0.6543 9.82
87a -7.2899 103a 0.7912 1.48
87a -7.2899 105a 0.9548 4.13
88a -7.1475 100a 0.3317 3.54
88a -7.1475 101a 0.6543 1.63

110 singlet∆E (eV): 7.26Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 97a -0.1248 3.73
87a -7.2899 98a 0.1235 1.38
87a -7.2899 100a 0.3317 3.39
87a -7.2899 101a 0.6543 2.1
87a -7.2899 102a 0.7317 2.91
87a -7.2899 105a 0.9548 2.54
88a -7.1475 100a 0.3317 1.11
88a -7.1475 101a 0.6543 5.79
88a -7.1475 103a 0.7912 2.33
88a -7.1475 105a 0.9548 1.28

111 singlet∆E (eV): 7.28Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 97a -0.1248 11.01
87a -7.2899 99a 0.2899 3.36
87a -7.2899 100a 0.3317 1.17
87a -7.2899 102a 0.7317 9.86
87a -7.2899 107a 1.0224 1.74
88a -7.1475 102a 0.7317 26.57
88a -7.1475 106a 0.9911 2.53
88a -7.1475 108a 1.1091 5.04
90a -6.6699 105a 0.9548 1.08
91a -6.4735 109a 1.2959 5.18

112 singlet∆E (eV): 7.29Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 97a -0.1248 13.17
87a -7.2899 104a 0.8503 1.19
88a -7.1475 106a 0.9911 2.93
88a -7.1475 107a 1.0224 3.01
88a -7.1475 108a 1.1091 2.61
89a -6.6887 104a 0.8503 1.25
89a -6.6887 105a 0.9548 6.82
89a -6.6887 108a 1.1091 3.59
90a -6.6699 104a 0.8503 3.26
90a -6.6699 105a 0.9548 11.01

113 singlet∆E (eV): 7.30Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 94a -0.8443 1.6
81a -8.9192 94a -0.8443 4.76
81a -8.9192 95a -0.6549 3.38
82a -8.7096 95a -0.6549 3.23
85a -8.2461 97a -0.1248 19.62
85a -8.2461 100a 0.3317 1.18
86a -8.0880 100a 0.3317 1.39
87a -7.2899 101a 0.6543 4.42
87a -7.2899 102a 0.7317 2.16
87a -7.2899 104a 0.8503 1.45

114 singlet∆E (eV): 7.30Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 94a -0.8443 4.43
80a -8.9731 95a -0.6549 4.42
81a -8.9192 94a -0.8443 27.66
81a -8.9192 95a -0.6549 23.08
85a -8.2461 97a -0.1248 5
89a -6.6887 105a 0.9548 3.37
89a -6.6887 108a 1.1091 1.09
89a -6.6887 109a 1.2959 1.94
90a -6.6699 108a 1.1091 4
90a -6.6699 109a 1.2959 2.09

115 singlet∆E (eV): 7.31Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 94a -0.8443 1.2
80a -8.9731 95a -0.6549 2.21
81a -8.9192 94a -0.8443 8.73
81a -8.9192 95a -0.6549 10.26
83a -8.4984 96a -0.4855 1.46
89a -6.6887 102a 0.7317 2.92
89a -6.6887 103a 0.7912 1.5
89a -6.6887 105a 0.9548 7.77
89a -6.6887 108a 1.1091 11.49
89a -6.6887 109a 1.2959 4.13

116 singlet∆E (eV): 7.31Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 101a 0.6543 2.82
87a -7.2899 102a 0.7317 2.68
87a -7.2899 104a 0.8503 1.22
88a -7.1475 103a 0.7912 9.66
88a -7.1475 104a 0.8503 1.75
88a -7.1475 105a 0.9548 1.06
88a -7.1475 106a 0.9911 1.29
88a -7.1475 108a 1.1091 1.03
89a -6.6887 105a 0.9548 6.69
89a -6.6887 108a 1.1091 4.34

117 singlet∆E (eV): 7.32Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 97a -0.1248 2.99
87a -7.2899 101a 0.6543 3.6
87a -7.2899 103a 0.7912 3.16
87a -7.2899 105a 0.9548 2.85
88a -7.1475 102a 0.7317 16.98
88a -7.1475 103a 0.7912 1.15
88a -7.1475 106a 0.9911 1.61
88a -7.1475 107a 1.0224 8.52
88a -7.1475 108a 1.1091 7.29
89a -6.6887 105a 0.9548 2.06

118 singlet∆E (eV): 7.33Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 97a -0.1248 5.18
87a -7.2899 102a 0.7317 2.28
87a -7.2899 105a 0.9548 2.44
87a -7.2899 108a 1.1091 1.55
88a -7.1475 102a 0.7317 5.64
88a -7.1475 105a 0.9548 4.36
88a -7.1475 106a 0.9911 2.97
88a -7.1475 107a 1.0224 1.43
89a -6.6887 107a 1.0224 1.33
89a -6.6887 108a 1.1091 7.61

119 singlet∆E (eV): 7.35Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 98a 0.1235 1.24
84a -8.3325 97a -0.1248 7.89
87a -7.2899 100a 0.3317 1.2
87a -7.2899 101a 0.6543 5.27
87a -7.2899 106a 0.9911 1.32
87a -7.2899 108a 1.1091 4.85
88a -7.1475 102a 0.7317 4.35
88a -7.1475 103a 0.7912 3.34
88a -7.1475 104a 0.8503 3.32
88a -7.1475 105a 0.9548 3.73

120 singlet∆E (eV): 7.36Osc. strength : 5.11E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 98a 0.1235 5.53
84a -8.3325 97a -0.1248 53.69
88a -7.1475 100a 0.3317 1.24
88a -7.1475 103a 0.7912 2.16
88a -7.1475 108a 1.1091 1.3
89a -6.6887 108a 1.1091 1.09
89a -6.6887 109a 1.2959 1.36
91a -6.4735 110a 1.4947 9.95
92a -6.0512 114a 1.8860 1.74
92a -6.0512 115a 1.9502 1.33

121 singlet∆E (eV): 7.37Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 93a -1.0488 1.4
80a -8.9731 94a -0.8443 11.08
80a -8.9731 95a -0.6549 14.58
81a -8.9192 94a -0.8443 3.06
81a -8.9192 95a -0.6549 3.31
82a -8.7096 95a -0.6549 4.07
82a -8.7096 96a -0.4855 42.27
87a -7.2899 101a 0.6543 3.01
87a -7.2899 108a 1.1091 1.24
91a -6.4735 110a 1.4947 1.58

122 singlet∆E (eV): 7.38Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 96a -0.4855 2.09
84a -8.3325 97a -0.1248 7.25
87a -7.2899 101a 0.6543 9.81
87a -7.2899 102a 0.7317 8.98
87a -7.2899 103a 0.7912 2.48
87a -7.2899 105a 0.9548 1.1
87a -7.2899 106a 0.9911 3.06
87a -7.2899 107a 1.0224 1.77
88a -7.1475 102a 0.7317 5.81
88a -7.1475 103a 0.7912 10.12

123 singlet∆E (eV): 7.39Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 94a -0.8443 5.79
80a -8.9731 95a -0.6549 5.36
81a -8.9192 95a -0.6549 2.09
84a -8.3325 97a -0.1248 1.04
85a -8.2461 97a -0.1248 1.64
87a -7.2899 101a 0.6543 5.94
87a -7.2899 106a 0.9911 2.26
87a -7.2899 108a 1.1091 4.67
88a -7.1475 103a 0.7912 2.96
88a -7.1475 104a 0.8503 3.19

124 singlet∆E (eV): 7.39Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 93a -1.0488 1.72
80a -8.9731 94a -0.8443 17.18
80a -8.9731 95a -0.6549 14.05
80a -8.9731 96a -0.4855 2.72
81a -8.9192 94a -0.8443 3.87
81a -8.9192 95a -0.6549 2.58
82a -8.7096 95a -0.6549 3.91
82a -8.7096 96a -0.4855 38.68
90a -6.6699 109a 1.2959 3.28
92a -6.0512 116a 1.9984 1.07

125 singlet∆E (eV): 7.40Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 95a -0.6549 1.76
81a -8.9192 94a -0.8443 7.9
81a -8.9192 95a -0.6549 11.75
82a -8.7096 96a -0.4855 1.26
87a -7.2899 101a 0.6543 1.3
87a -7.2899 102a 0.7317 2.26
89a -6.6887 107a 1.0224 2.83
89a -6.6887 108a 1.1091 2.36
89a -6.6887 109a 1.2959 19.35
90a -6.6699 107a 1.0224 2.24

126 singlet∆E (eV): 7.41Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 94a -0.8443 4.68
80a -8.9731 95a -0.6549 4.04
80a -8.9731 96a -0.4855 1.28
81a -8.9192 94a -0.8443 31.6
81a -8.9192 95a -0.6549 27.61
81a -8.9192 96a -0.4855 1.61
89a -6.6887 109a 1.2959 10.45
90a -6.6699 107a 1.0224 1.2
91a -6.4735 110a 1.4947 2.23

127 singlet∆E (eV): 7.41Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 97a -0.1248 1.15
84a -8.3325 97a -0.1248 3.59
87a -7.2899 101a 0.6543 1.2
87a -7.2899 102a 0.7317 13.51
87a -7.2899 103a 0.7912 1.49
87a -7.2899 107a 1.0224 1.42
88a -7.1475 102a 0.7317 1.79
88a -7.1475 105a 0.9548 2.28
88a -7.1475 106a 0.9911 1.51
88a -7.1475 109a 1.2959 1.72

128 singlet∆E (eV): 7.43Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 97a -0.1248 4.41
84a -8.3325 98a 0.1235 1.84
87a -7.2899 101a 0.6543 2.23
87a -7.2899 102a 0.7317 2.58
88a -7.1475 103a 0.7912 4.58
88a -7.1475 107a 1.0224 3.31
89a -6.6887 109a 1.2959 16.91
90a -6.6699 107a 1.0224 1.87
90a -6.6699 109a 1.2959 13.52
90a -6.6699 111a 1.5431 1.02

129 singlet∆E (eV): 7.45Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 97a -0.1248 44.14
83a -8.4984 98a 0.1235 1.46
84a -8.3325 98a 0.1235 17.12
85a -8.2461 98a 0.1235 2.4
86a -8.0880 98a 0.1235 2.53
87a -7.2899 100a 0.3317 1.05
88a -7.1475 101a 0.6543 2.58
88a -7.1475 102a 0.7317 2.31
88a -7.1475 104a 0.8503 1.6
89a -6.6887 109a 1.2959 1.16

130 singlet∆E (eV): 7.46Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 97a -0.1248 4.27
84a -8.3325 98a 0.1235 1.62
87a -7.2899 101a 0.6543 1.89
87a -7.2899 102a 0.7317 8.37
88a -7.1475 102a 0.7317 2.52
88a -7.1475 103a 0.7912 1.84
88a -7.1475 104a 0.8503 1.4
88a -7.1475 107a 1.0224 2.11
91a -6.4735 111a 1.5431 30.61
91a -6.4735 112a 1.6070 2.34

131 singlet∆E (eV): 7.47Osc. strength : 6.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 94a -0.8443 2.27
87a -7.2899 102a 0.7317 1.33
87a -7.2899 103a 0.7912 11.53
87a -7.2899 105a 0.9548 1.03
87a -7.2899 107a 1.0224 8.09
88a -7.1475 99a 0.2899 1.39
88a -7.1475 103a 0.7912 1.05
88a -7.1475 104a 0.8503 4.49
88a -7.1475 105a 0.9548 2.33
88a -7.1475 106a 0.9911 10.11

132 singlet∆E (eV): 7.48Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 94a -0.8443 32.39
80a -8.9731 95a -0.6549 25.87
80a -8.9731 96a -0.4855 1.17
81a -8.9192 94a -0.8443 5.27
81a -8.9192 95a -0.6549 5.95
81a -8.9192 96a -0.4855 7.32
87a -7.2899 103a 0.7912 1.31
88a -7.1475 104a 0.8503 2.12
92a -6.0512 117a 2.1099 3.93
92a -6.0512 118a 2.1872 1.2

133 singlet∆E (eV): 7.49Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 94a -0.8443 5.2
80a -8.9731 95a -0.6549 3.32
81a -8.9192 96a -0.4855 1.31
87a -7.2899 102a 0.7317 1.75
87a -7.2899 103a 0.7912 22.45
87a -7.2899 106a 0.9911 3.72
87a -7.2899 107a 1.0224 1.54
88a -7.1475 103a 0.7912 2.74
88a -7.1475 104a 0.8503 7.41
88a -7.1475 106a 0.9911 2.31

134 singlet∆E (eV): 7.51Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 96a -0.4855 2.16
87a -7.2899 101a 0.6543 1.85
87a -7.2899 102a 0.7317 2.77
87a -7.2899 103a 0.7912 2.82
87a -7.2899 107a 1.0224 1.2
88a -7.1475 103a 0.7912 1.86
88a -7.1475 104a 0.8503 19.25
88a -7.1475 105a 0.9548 8.76
90a -6.6699 109a 1.2959 1.03
91a -6.4735 110a 1.4947 5.32

135 singlet∆E (eV): 7.52Osc. strength : 8.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 96a -0.4855 1.72
87a -7.2899 102a 0.7317 1.89
87a -7.2899 103a 0.7912 4.27
87a -7.2899 106a 0.9911 2.95
87a -7.2899 108a 1.1091 1.11
88a -7.1475 101a 0.6543 1.13
88a -7.1475 104a 0.8503 7.38
88a -7.1475 105a 0.9548 4.29
88a -7.1475 106a 0.9911 3.54
88a -7.1475 107a 1.0224 15.01

136 singlet∆E (eV): 7.52Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 94a -0.8443 2.59
80a -8.9731 95a -0.6549 4.52
80a -8.9731 96a -0.4855 20.42
81a -8.9192 96a -0.4855 60.92
91a -6.4735 112a 1.6070 1.42

137 singlet∆E (eV): 7.55Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 103a 0.7912 2.43
87a -7.2899 104a 0.8503 2.97
88a -7.1475 106a 0.9911 5.24
88a -7.1475 107a 1.0224 4.57
89a -6.6887 107a 1.0224 1.24
89a -6.6887 110a 1.4947 3.58
89a -6.6887 111a 1.5431 1.24
89a -6.6887 113a 1.7110 1.24
90a -6.6699 110a 1.4947 2.89
90a -6.6699 112a 1.6070 1.76

138 singlet∆E (eV): 7.55Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 101a 0.6543 1.77
87a -7.2899 104a 0.8503 2.15
87a -7.2899 106a 0.9911 7.38
87a -7.2899 107a 1.0224 9.26
88a -7.1475 104a 0.8503 1.02
89a -6.6887 105a 0.9548 1.35
89a -6.6887 106a 0.9911 3.21
89a -6.6887 110a 1.4947 7.6
89a -6.6887 112a 1.6070 1.6
89a -6.6887 113a 1.7110 7.43

139 singlet∆E (eV): 7.56Osc. strength : 2.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 101a 0.6543 1.14
87a -7.2899 104a 0.8503 2.73
87a -7.2899 105a 0.9548 1.69
87a -7.2899 106a 0.9911 13.62
87a -7.2899 107a 1.0224 18.65
87a -7.2899 108a 1.1091 1.88
88a -7.1475 102a 0.7317 1.53
88a -7.1475 104a 0.8503 2.02
88a -7.1475 106a 0.9911 1.48
89a -6.6887 106a 0.9911 3.08

140 singlet∆E (eV): 7.57Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 98a 0.1235 8.94
87a -7.2899 104a 0.8503 1.04
89a -6.6887 106a 0.9911 3.81
89a -6.6887 107a 1.0224 1.48
89a -6.6887 110a 1.4947 2.61
89a -6.6887 111a 1.5431 3.04
89a -6.6887 112a 1.6070 1.97
89a -6.6887 113a 1.7110 3.15
89a -6.6887 115a 1.9502 3.23
89a -6.6887 117a 2.1099 1.21

141 singlet∆E (eV): 7.57Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 98a 0.1235 19.1
86a -8.0880 99a 0.2899 1.44
89a -6.6887 112a 1.6070 5.62
89a -6.6887 113a 1.7110 3.33
89a -6.6887 115a 1.9502 1.15
89a -6.6887 118a 2.1872 1.21
90a -6.6699 107a 1.0224 1.88
90a -6.6699 110a 1.4947 8.45
90a -6.6699 111a 1.5431 5.89
90a -6.6699 113a 1.7110 5.8

142 singlet∆E (eV): 7.58Osc. strength : 8.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 97a -0.1248 1
86a -8.0880 98a 0.1235 17.2
87a -7.2899 104a 0.8503 1.38
89a -6.6887 110a 1.4947 2.27
89a -6.6887 111a 1.5431 2.56
89a -6.6887 113a 1.7110 1.68
90a -6.6699 110a 1.4947 2.1
90a -6.6699 111a 1.5431 1.83
90a -6.6699 113a 1.7110 3.9
91a -6.4735 111a 1.5431 2

143 singlet∆E (eV): 7.60Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 98a 0.1235 19.59
87a -7.2899 104a 0.8503 5.63
87a -7.2899 105a 0.9548 1.62
87a -7.2899 107a 1.0224 1.09
89a -6.6887 107a 1.0224 4.33
89a -6.6887 111a 1.5431 7.12
89a -6.6887 112a 1.6070 12.87
89a -6.6887 115a 1.9502 1.63
89a -6.6887 118a 2.1872 1.11
89a -6.6887 119a 2.1918 1.07

144 singlet∆E (eV): 7.60Osc. strength : 4.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 96a -0.4855 2.48
81a -8.9192 96a -0.4855 1.43
86a -8.0880 98a 0.1235 2.25
87a -7.2899 104a 0.8503 21.43
87a -7.2899 105a 0.9548 3.08
88a -7.1475 106a 0.9911 1.68
89a -6.6887 107a 1.0224 1.22
89a -6.6887 110a 1.4947 5.13
89a -6.6887 111a 1.5431 1.2
89a -6.6887 113a 1.7110 1.28

145 singlet∆E (eV): 7.61Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 96a -0.4855 3.29
81a -8.9192 96a -0.4855 1.13
86a -8.0880 98a 0.1235 5.71
86a -8.0880 99a 0.2899 1.05
87a -7.2899 104a 0.8503 23.27
87a -7.2899 105a 0.9548 5.54
87a -7.2899 107a 1.0224 1.39
88a -7.1475 106a 0.9911 2.64
88a -7.1475 108a 1.1091 2.09
89a -6.6887 107a 1.0224 1.89

146 singlet∆E (eV): 7.61Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 96a -0.4855 1.63
80a -8.9731 95a -0.6549 4.83
80a -8.9731 96a -0.4855 37.85
81a -8.9192 95a -0.6549 1.84
81a -8.9192 96a -0.4855 11.13
86a -8.0880 98a 0.1235 1.66
87a -7.2899 104a 0.8503 1.38
89a -6.6887 109a 1.2959 1.05
89a -6.6887 111a 1.5431 7.79
89a -6.6887 112a 1.6070 2.94

147 singlet∆E (eV): 7.62Osc. strength : 2.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 95a -0.6549 1.88
80a -8.9731 96a -0.4855 19.8
81a -8.9192 96a -0.4855 4.75
87a -7.2899 104a 0.8503 3.39
89a -6.6887 109a 1.2959 1.13
89a -6.6887 111a 1.5431 11.28
89a -6.6887 112a 1.6070 2.15
90a -6.6699 107a 1.0224 1.85
90a -6.6699 111a 1.5431 19.86
90a -6.6699 112a 1.6070 1.02

148 singlet∆E (eV): 7.64Osc. strength : 1.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 99a 0.2899 1.06
87a -7.2899 101a 0.6543 1.06
87a -7.2899 102a 0.7317 7.66
87a -7.2899 103a 0.7912 6.03
87a -7.2899 104a 0.8503 1.07
87a -7.2899 106a 0.9911 8.34
88a -7.1475 101a 0.6543 1.07
88a -7.1475 102a 0.7317 1.95
88a -7.1475 105a 0.9548 1.72
88a -7.1475 106a 0.9911 28.27

149 singlet∆E (eV): 7.65Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 99a 0.2899 1.22
88a -7.1475 106a 0.9911 1.75
89a -6.6887 106a 0.9911 1.77
89a -6.6887 109a 1.2959 2.16
89a -6.6887 110a 1.4947 8.15
89a -6.6887 111a 1.5431 1.19
89a -6.6887 113a 1.7110 6.61
89a -6.6887 114a 1.8860 3.69
89a -6.6887 116a 1.9984 2.1
90a -6.6699 106a 0.9911 3.24

150 singlet∆E (eV): 7.68Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 97a -0.1248 1.12
85a -8.2461 98a 0.1235 6.72
86a -8.0880 98a 0.1235 1.19
86a -8.0880 99a 0.2899 53.1
86a -8.0880 100a 0.3317 2.85
86a -8.0880 103a 0.7912 1.18
87a -7.2899 104a 0.8503 1.86
90a -6.6699 110a 1.4947 1.78
91a -6.4735 113a 1.7110 1.09
91a -6.4735 114a 1.8860 2.18

151 singlet∆E (eV): 7.68Osc. strength : 8.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 97a -0.1248 3.04
85a -8.2461 98a 0.1235 4.13
86a -8.0880 97a -0.1248 2.55
86a -8.0880 98a 0.1235 1.06
86a -8.0880 99a 0.2899 21.97
86a -8.0880 100a 0.3317 7.58
89a -6.6887 110a 1.4947 2.48
90a -6.6699 110a 1.4947 3.42
91a -6.4735 113a 1.7110 2.9
91a -6.4735 114a 1.8860 6.22

152 singlet∆E (eV): 7.70Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 97a -0.1248 1.03
85a -8.2461 97a -0.1248 1.46
85a -8.2461 98a 0.1235 15.12
86a -8.0880 97a -0.1248 2.55
86a -8.0880 100a 0.3317 44.53
91a -6.4735 113a 1.7110 1.37
91a -6.4735 114a 1.8860 2.72
92a -6.0512 120a 2.3678 6.74
92a -6.0512 121a 2.3766 4.24
92a -6.0512 122a 2.4715 1.56

153 singlet∆E (eV): 7.73Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 98a 0.1235 2.16
85a -8.2461 97a -0.1248 3.27
85a -8.2461 98a 0.1235 35.28
85a -8.2461 101a 0.6543 1.08
86a -8.0880 99a 0.2899 1.31
86a -8.0880 100a 0.3317 13.57
86a -8.0880 101a 0.6543 1.17
88a -7.1475 109a 1.2959 1.19
89a -6.6887 110a 1.4947 3.58
90a -6.6699 110a 1.4947 1.86

154 singlet∆E (eV): 7.73Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 98a 0.1235 5.01
86a -8.0880 100a 0.3317 2.7
87a -7.2899 105a 0.9548 1.92
87a -7.2899 108a 1.1091 1.54
88a -7.1475 104a 0.8503 2.32
88a -7.1475 105a 0.9548 2.02
88a -7.1475 109a 1.2959 1.31
90a -6.6699 112a 1.6070 1.11
91a -6.4735 112a 1.6070 2.67
91a -6.4735 114a 1.8860 2.49

155 singlet∆E (eV): 7.75Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 103a 0.7912 4.94
87a -7.2899 104a 0.8503 3.65
87a -7.2899 105a 0.9548 18.47
87a -7.2899 106a 0.9911 10.13
87a -7.2899 107a 1.0224 2.48
88a -7.1475 101a 0.6543 1.28
88a -7.1475 102a 0.7317 1.5
88a -7.1475 104a 0.8503 2.42
88a -7.1475 105a 0.9548 19.7
88a -7.1475 108a 1.1091 8.09

156 singlet∆E (eV): 7.75Osc. strength : 3.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 98a 0.1235 10.88
86a -8.0880 100a 0.3317 4.01
89a -6.6887 110a 1.4947 1.23
89a -6.6887 112a 1.6070 14.4
90a -6.6699 109a 1.2959 1.35
90a -6.6699 110a 1.4947 10.09
90a -6.6699 111a 1.5431 3.02
90a -6.6699 112a 1.6070 25.14
91a -6.4735 114a 1.8860 7.9
91a -6.4735 115a 1.9502 2.38

157 singlet∆E (eV): 7.76Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 93a -1.0488 1.66
87a -7.2899 103a 0.7912 1.54
87a -7.2899 106a 0.9911 1.59
88a -7.1475 108a 1.1091 1.55
88a -7.1475 109a 1.2959 4.92
89a -6.6887 110a 1.4947 4.28
89a -6.6887 113a 1.7110 1.03
90a -6.6699 111a 1.5431 3.3
90a -6.6699 112a 1.6070 6.61
91a -6.4735 113a 1.7110 1.1

158 singlet∆E (eV): 7.76Osc. strength : 2.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 102a 0.7317 1.84
87a -7.2899 103a 0.7912 7.47
87a -7.2899 105a 0.9548 4.98
87a -7.2899 106a 0.9911 20.86
87a -7.2899 107a 1.0224 7.8
87a -7.2899 108a 1.1091 10.6
88a -7.1475 103a 0.7912 3.92
88a -7.1475 105a 0.9548 1.67
88a -7.1475 106a 0.9911 1.72
88a -7.1475 107a 1.0224 1.98

159 singlet∆E (eV): 7.77Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 98a 0.1235 1.2
87a -7.2899 105a 0.9548 1.36
87a -7.2899 106a 0.9911 1.85
89a -6.6887 109a 1.2959 1.01
89a -6.6887 110a 1.4947 10.25
89a -6.6887 111a 1.5431 18.17
89a -6.6887 112a 1.6070 18.77
89a -6.6887 113a 1.7110 2.04
89a -6.6887 114a 1.8860 2.02
89a -6.6887 115a 1.9502 1.57

160 singlet∆E (eV): 7.78Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 97a -0.1248 1.93
85a -8.2461 99a 0.2899 1.02
85a -8.2461 100a 0.3317 1.9
87a -7.2899 105a 0.9548 4.38
87a -7.2899 106a 0.9911 1.21
87a -7.2899 108a 1.1091 2.04
88a -7.1475 105a 0.9548 3.35
88a -7.1475 108a 1.1091 7.54
89a -6.6887 110a 1.4947 3.65
89a -6.6887 113a 1.7110 1.26

161 singlet∆E (eV): 7.79Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 93a -1.0488 1.9
87a -7.2899 102a 0.7317 2.86
87a -7.2899 103a 0.7912 2.97
87a -7.2899 105a 0.9548 5.25
87a -7.2899 108a 1.1091 12.95
87a -7.2899 109a 1.2959 2.44
88a -7.1475 105a 0.9548 2.73
88a -7.1475 109a 1.2959 10.43
89a -6.6887 110a 1.4947 4.09
89a -6.6887 111a 1.5431 3.15

162 singlet∆E (eV): 7.79Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.2461 100a 0.3317 2.99
87a -7.2899 105a 0.9548 2.48
87a -7.2899 108a 1.1091 3.56
88a -7.1475 108a 1.1091 2.21
88a -7.1475 109a 1.2959 2.53
89a -6.6887 110a 1.4947 10.54
89a -6.6887 111a 1.5431 15.17
89a -6.6887 112a 1.6070 4.8
89a -6.6887 113a 1.7110 12.81
89a -6.6887 116a 1.9984 3.36

163 singlet∆E (eV): 7.80Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 93a -1.0488 22.89
79a -9.6395 94a -0.8443 2.93
82a -8.7096 97a -0.1248 2.9
84a -8.3325 98a 0.1235 1.04
85a -8.2461 97a -0.1248 4.1
85a -8.2461 99a 0.2899 9.13
85a -8.2461 100a 0.3317 30.75
86a -8.0880 97a -0.1248 1.74
86a -8.0880 102a 0.7317 1.26
91a -6.4735 114a 1.8860 1.21

164 singlet∆E (eV): 7.81Osc. strength : 5.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 93a -1.0488 53.45
79a -9.6395 94a -0.8443 7.22
82a -8.7096 97a -0.1248 2.73
85a -8.2461 97a -0.1248 1.27
85a -8.2461 99a 0.2899 3.6
85a -8.2461 100a 0.3317 10.51
91a -6.4735 114a 1.8860 3.62
92a -6.0512 120a 2.3678 2.81
92a -6.0512 121a 2.3766 1.25

165 singlet∆E (eV): 7.83Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 97a -0.1248 28.7
82a -8.7096 99a 0.2899 8.34
85a -8.2461 99a 0.2899 2.23
85a -8.2461 100a 0.3317 2.07
87a -7.2899 101a 0.6543 1.06
87a -7.2899 103a 0.7912 1.12
87a -7.2899 105a 0.9548 6.46
87a -7.2899 107a 1.0224 4.99
87a -7.2899 108a 1.1091 6.72
88a -7.1475 107a 1.0224 1.58

166 singlet∆E (eV): 7.84Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 97a -0.1248 20.52
82a -8.7096 99a 0.2899 5.86
83a -8.4984 97a -0.1248 2.64
84a -8.3325 98a 0.1235 5.74
84a -8.3325 100a 0.3317 3.64
85a -8.2461 99a 0.2899 1.7
85a -8.2461 100a 0.3317 6.87
87a -7.2899 105a 0.9548 2.05
87a -7.2899 107a 1.0224 2.07
87a -7.2899 108a 1.1091 10.05

167 singlet∆E (eV): 7.84Osc. strength : 1.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 97a -0.1248 1.93
84a -8.3325 98a 0.1235 3.51
85a -8.2461 100a 0.3317 3.35
87a -7.2899 105a 0.9548 1.28
87a -7.2899 107a 1.0224 7.87
87a -7.2899 108a 1.1091 3.54
88a -7.1475 105a 0.9548 1.98
88a -7.1475 109a 1.2959 25.36
88a -7.1475 111a 1.5431 1.12
91a -6.4735 115a 1.9502 1.54

168 singlet∆E (eV): 7.85Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.7096 97a -0.1248 1.74
83a -8.4984 97a -0.1248 18.02
83a -8.4984 98a 0.1235 2.13
84a -8.3325 97a -0.1248 2.78
84a -8.3325 98a 0.1235 43.25
85a -8.2461 100a 0.3317 4.47
87a -7.2899 109a 1.2959 1.81
88a -7.1475 109a 1.2959 1.53
91a -6.4735 119a 2.1918 1.81
92a -6.0512 122a 2.4715 7.2

169 singlet∆E (eV): 7.88Osc. strength : 7.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 97a -0.1248 1.41
84a -8.3325 98a 0.1235 1.9
87a -7.2899 107a 1.0224 3.17
88a -7.1475 109a 1.2959 6.45
88a -7.1475 111a 1.5431 1.89
91a -6.4735 115a 1.9502 15.21
91a -6.4735 116a 1.9984 14.45
91a -6.4735 117a 2.1099 2.05
91a -6.4735 118a 2.1872 1.26
91a -6.4735 119a 2.1918 3.15

170 singlet∆E (eV): 7.89Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 97a -0.1248 2.75
81a -8.9192 99a 0.2899 1.22
82a -8.7096 97a -0.1248 8.66
82a -8.7096 99a 0.2899 1.39
83a -8.4984 98a 0.1235 4.63
84a -8.3325 97a -0.1248 1.25
84a -8.3325 99a 0.2899 1.6
85a -8.2461 99a 0.2899 56.55
85a -8.2461 100a 0.3317 7.74

171 singlet∆E (eV): 7.91Osc. strength : 6.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 101a 0.6543 3
83a -8.4984 102a 0.7317 1.23
84a -8.3325 99a 0.2899 16.03
84a -8.3325 100a 0.3317 55.48
87a -7.2899 109a 1.2959 3.54
88a -7.1475 107a 1.0224 3.15
88a -7.1475 108a 1.1091 1.17

172 singlet∆E (eV): 7.92Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 98a 0.1235 1.3
84a -8.3325 99a 0.2899 2.75
87a -7.2899 109a 1.2959 13.09
88a -7.1475 109a 1.2959 5.93
91a -6.4735 114a 1.8860 1.39
91a -6.4735 117a 2.1099 28.8
91a -6.4735 118a 2.1872 4.32
91a -6.4735 119a 2.1918 1.21
91a -6.4735 121a 2.3766 1.02
92a -6.0512 119a 2.1918 1.64

173 singlet∆E (eV): 7.93Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 98a 0.1235 12.68
84a -8.3325 97a -0.1248 1.99
84a -8.3325 99a 0.2899 3.77
85a -8.2461 99a 0.2899 4.27
87a -7.2899 108a 1.1091 1.68
87a -7.2899 109a 1.2959 11.27
88a -7.1475 109a 1.2959 1.98
88a -7.1475 111a 1.5431 2.59
91a -6.4735 116a 1.9984 1.58
91a -6.4735 117a 2.1099 10.34

174 singlet∆E (eV): 7.94Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 97a -0.1248 4.29
83a -8.4984 98a 0.1235 30.95
84a -8.3325 97a -0.1248 4.69
84a -8.3325 98a 0.1235 2.53
84a -8.3325 99a 0.2899 7.28
84a -8.3325 100a 0.3317 4.65
85a -8.2461 99a 0.2899 4.42
87a -7.2899 109a 1.2959 3.34
88a -7.1475 109a 1.2959 1.33
91a -6.4735 115a 1.9502 2.11

175 singlet∆E (eV): 7.96Osc. strength : 8.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.3325 100a 0.3317 1.26
87a -7.2899 107a 1.0224 3.12
87a -7.2899 109a 1.2959 15.03
88a -7.1475 109a 1.2959 1.03
88a -7.1475 112a 1.6070 2.75
91a -6.4735 115a 1.9502 6.45
91a -6.4735 116a 1.9984 3.5
91a -6.4735 117a 2.1099 1.06
91a -6.4735 118a 2.1872 6.25
91a -6.4735 120a 2.3678 1.17

176 singlet∆E (eV): 7.97Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 109a 1.2959 3.3
89a -6.6887 108a 1.1091 1.02
89a -6.6887 112a 1.6070 1.36
89a -6.6887 115a 1.9502 1.04
89a -6.6887 116a 1.9984 14.4
89a -6.6887 120a 2.3678 1.01
90a -6.6699 108a 1.1091 1.76
90a -6.6699 112a 1.6070 3.58
90a -6.6699 113a 1.7110 3.98
90a -6.6699 115a 1.9502 10.65

177 singlet∆E (eV): 7.98Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 95a -0.6549 1.01
87a -7.2899 109a 1.2959 12.71
88a -7.1475 110a 1.4947 1.4
89a -6.6887 115a 1.9502 1.15
89a -6.6887 116a 1.9984 1.68
90a -6.6699 116a 1.9984 6.11
91a -6.4735 115a 1.9502 3.6
91a -6.4735 117a 2.1099 8.23
91a -6.4735 118a 2.1872 16.67
91a -6.4735 121a 2.3766 2.24

178 singlet∆E (eV): 7.99Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 93a -1.0488 4.05
79a -9.6395 94a -0.8443 16.36
79a -9.6395 95a -0.6549 28.37
79a -9.6395 96a -0.4855 6.03
80a -8.9731 95a -0.6549 1.06
83a -8.4984 100a 0.3317 2.31
88a -7.1475 109a 1.2959 2.25
91a -6.4735 118a 2.1872 4.7
91a -6.4735 119a 2.1918 13.27
92a -6.0512 126a 2.7541 2.47

179 singlet∆E (eV): 7.99Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 93a -1.0488 1.59
79a -9.6395 94a -0.8443 5.51
79a -9.6395 95a -0.6549 9.36
79a -9.6395 96a -0.4855 1.71
83a -8.4984 100a 0.3317 2.02
84a -8.3325 99a 0.2899 1.93
84a -8.3325 101a 0.6543 1.19
87a -7.2899 107a 1.0224 1.77
87a -7.2899 109a 1.2959 2.78
88a -7.1475 109a 1.2959 4.24

180 singlet∆E (eV): 8.00Osc. strength : 5.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 93a -1.0488 1.4
79a -9.6395 94a -0.8443 2.92
79a -9.6395 95a -0.6549 8.64
79a -9.6395 96a -0.4855 1.54
89a -6.6887 109a 1.2959 2.82
89a -6.6887 111a 1.5431 3.08
89a -6.6887 115a 1.9502 11.69
89a -6.6887 117a 2.1099 8.17
89a -6.6887 118a 2.1872 1.79
89a -6.6887 119a 2.1918 4.05

181 singlet∆E (eV): 8.01Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4984 98a 0.1235 1.52
84a -8.3325 99a 0.2899 1.18
89a -6.6887 110a 1.4947 1.68
89a -6.6887 113a 1.7110 5.13
89a -6.6887 114a 1.8860 12.87
89a -6.6887 115a 1.9502 1.27
90a -6.6699 110a 1.4947 1.73
90a -6.6699 113a 1.7110 13.68
90a -6.6699 114a 1.8860 45.2
90a -6.6699 121a 2.3766 1.1

182 singlet∆E (eV): 8.02Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 97a -0.1248 1.09
81a -8.9192 97a -0.1248 4.53
81a -8.9192 99a 0.2899 1.38
83a -8.4984 98a 0.1235 17.82
83a -8.4984 100a 0.3317 3.86
84a -8.3325 99a 0.2899 33.49
84a -8.3325 100a 0.3317 6.63
84a -8.3325 101a 0.6543 3.5
84a -8.3325 106a 0.9911 1.63
88a -7.1475 109a 1.2959 2.06

183 singlet∆E (eV): 8.03Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 97a -0.1248 4.15
83a -8.4984 99a 0.2899 14.78
83a -8.4984 100a 0.3317 31.13
84a -8.3325 99a 0.2899 7.68
84a -8.3325 100a 0.3317 2.12
84a -8.3325 101a 0.6543 3.82
84a -8.3325 102a 0.7317 3.91
86a -8.0880 102a 0.7317 1.01
88a -7.1475 109a 1.2959 2.4
88a -7.1475 110a 1.4947 1.12

184 singlet∆E (eV): 8.05Osc. strength : 6.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 94a -0.8443 1.35
81a -8.9192 97a -0.1248 7.89
81a -8.9192 99a 0.2899 2.19
88a -7.1475 110a 1.4947 1.11
88a -7.1475 113a 1.7110 1.3
89a -6.6887 112a 1.6070 1.1
89a -6.6887 114a 1.8860 1.43
89a -6.6887 115a 1.9502 7.76
89a -6.6887 118a 2.1872 1.35
89a -6.6887 119a 2.1918 1.36

185 singlet∆E (eV): 8.05Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 97a -0.1248 42.26
81a -8.9192 99a 0.2899 10.67
84a -8.3325 99a 0.2899 1.88
85a -8.2461 99a 0.2899 1.3
86a -8.0880 101a 0.6543 6.46
86a -8.0880 102a 0.7317 1.03
86a -8.0880 103a 0.7912 1.27
88a -7.1475 110a 1.4947 2.34
89a -6.6887 115a 1.9502 2.49
90a -6.6699 118a 2.1872 2.41

186 singlet∆E (eV): 8.06Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 97a -0.1248 1.33
86a -8.0880 101a 0.6543 2.29
88a -7.1475 110a 1.4947 11.74
88a -7.1475 113a 1.7110 2.13
89a -6.6887 112a 1.6070 1.03
89a -6.6887 115a 1.9502 1.39
89a -6.6887 118a 2.1872 4.98
89a -6.6887 119a 2.1918 1.07
90a -6.6699 112a 1.6070 1.51
90a -6.6699 114a 1.8860 1.74

187 singlet∆E (eV): 8.07Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.9192 97a -0.1248 2.35
83a -8.4984 100a 0.3317 1.42
84a -8.3325 99a 0.2899 1.64
84a -8.3325 100a 0.3317 2.07
87a -7.2899 109a 1.2959 2.72
88a -7.1475 110a 1.4947 34.58
88a -7.1475 111a 1.5431 4.36
88a -7.1475 113a 1.7110 1.53
89a -6.6887 113a 1.7110 1.2
90a -6.6699 115a 1.9502 3.2

188 singlet∆E (eV): 8.07Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 101a 0.6543 1.18
88a -7.1475 110a 1.4947 1.51
88a -7.1475 111a 1.5431 1.88
89a -6.6887 112a 1.6070 2.96
89a -6.6887 113a 1.7110 10.97
89a -6.6887 114a 1.8860 10.4
89a -6.6887 115a 1.9502 7.16
89a -6.6887 116a 1.9984 15.81
89a -6.6887 117a 2.1099 7.95
89a -6.6887 120a 2.3678 1.12

189 singlet∆E (eV): 8.08Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 94a -0.8443 1.01
83a -8.4984 100a 0.3317 1.21
88a -7.1475 111a 1.5431 3.97
88a -7.1475 112a 1.6070 1.91
88a -7.1475 113a 1.7110 1.89
89a -6.6887 113a 1.7110 10.87
89a -6.6887 114a 1.8860 25.06
89a -6.6887 115a 1.9502 3.15
89a -6.6887 116a 1.9984 3.6
90a -6.6699 113a 1.7110 2.39

190 singlet∆E (eV): 8.08Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 94a -0.8443 3.99
79a -9.6395 95a -0.6549 1.64
83a -8.4984 100a 0.3317 3.54
86a -8.0880 101a 0.6543 5.6
87a -7.2899 107a 1.0224 1.12
87a -7.2899 110a 1.4947 1.5
88a -7.1475 111a 1.5431 13.48
88a -7.1475 112a 1.6070 5.41
88a -7.1475 113a 1.7110 2.91
89a -6.6887 114a 1.8860 17.81

191 singlet∆E (eV): 8.10Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 94a -0.8443 3.98
79a -9.6395 95a -0.6549 2.02
80a -8.9731 97a -0.1248 17.68
80a -8.9731 99a 0.2899 3.91
83a -8.4984 99a 0.2899 2.9
83a -8.4984 100a 0.3317 2.38
84a -8.3325 99a 0.2899 2.33
84a -8.3325 100a 0.3317 2.22
85a -8.2461 99a 0.2899 1.12
86a -8.0880 101a 0.6543 25.2

192 singlet∆E (eV): 8.10Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 93a -1.0488 2.42
79a -9.6395 94a -0.8443 35.21
79a -9.6395 95a -0.6549 13.95
79a -9.6395 96a -0.4855 6.07
87a -7.2899 111a 1.5431 1.22
88a -7.1475 110a 1.4947 1.81
88a -7.1475 111a 1.5431 9.64
91a -6.4735 122a 2.4715 1.08
92a -6.0512 124a 2.7019 9.27
92a -6.0512 125a 2.7300 2.23

193 singlet∆E (eV): 8.11Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 94a -0.8443 7.75
79a -9.6395 95a -0.6549 2.74
79a -9.6395 96a -0.4855 1.67
80a -8.9731 97a -0.1248 5.09
84a -8.3325 99a 0.2899 2.29
87a -7.2899 110a 1.4947 3.79
87a -7.2899 111a 1.5431 1.06
87a -7.2899 112a 1.6070 1.13
88a -7.1475 112a 1.6070 5.65
91a -6.4735 115a 1.9502 2.54

194 singlet∆E (eV): 8.12Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 97a -0.1248 3.94
86a -8.0880 101a 0.6543 1.72
87a -7.2899 109a 1.2959 1.07
87a -7.2899 111a 1.5431 1.84
88a -7.1475 110a 1.4947 7.3
88a -7.1475 111a 1.5431 14.42
89a -6.6887 115a 1.9502 1.36
89a -6.6887 117a 2.1099 1.02
89a -6.6887 118a 2.1872 3.13
89a -6.6887 119a 2.1918 1.43

195 singlet∆E (eV): 8.12Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2899 109a 1.2959 1.64
87a -7.2899 111a 1.5431 1.7
88a -7.1475 110a 1.4947 1.65
88a -7.1475 111a 1.5431 6.14
88a -7.1475 112a 1.6070 7.22
89a -6.6887 114a 1.8860 2.85
89a -6.6887 115a 1.9502 6.58
89a -6.6887 116a 1.9984 1.23
89a -6.6887 118a 2.1872 3.36
89a -6.6887 119a 2.1918 2.22

196 singlet∆E (eV): 8.13Osc. strength : 4.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6395 94a -0.8443 1.58
87a -7.2899 110a 1.4947 1.16
88a -7.1475 112a 1.6070 6.48
89a -6.6887 111a 1.5431 1.76
89a -6.6887 114a 1.8860 2.11
89a -6.6887 115a 1.9502 2.31
89a -6.6887 119a 2.1918 1.48
90a -6.6699 111a 1.5431 1.37
90a -6.6699 114a 1.8860 1.01
90a -6.6699 115a 1.9502 9.87

197 singlet∆E (eV): 8.14Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 97a -0.1248 16.12
80a -8.9731 99a 0.2899 3.94
81a -8.9192 97a -0.1248 3.6
83a -8.4984 99a 0.2899 4.07
83a -8.4984 100a 0.3317 7.69
84a -8.3325 101a 0.6543 1.76
85a -8.2461 98a 0.1235 2.26
86a -8.0880 98a 0.1235 1.58
86a -8.0880 100a 0.3317 1.3
86a -8.0880 101a 0.6543 28.14

198 singlet∆E (eV): 8.15Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.0880 101a 0.6543 4.4
86a -8.0880 102a 0.7317 1.29
88a -7.1475 112a 1.6070 2.21
89a -6.6887 111a 1.5431 1.94
89a -6.6887 114a 1.8860 1.77
89a -6.6887 116a 1.9984 25.43
89a -6.6887 117a 2.1099 15.6
89a -6.6887 119a 2.1918 1.12
89a -6.6887 120a 2.3678 1.97
89a -6.6887 121a 2.3766 2.03

199 singlet∆E (eV): 8.17Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 97a -0.1248 7.49
80a -8.9731 99a 0.2899 1.37
82a -8.7096 99a 0.2899 3.09
83a -8.4984 99a 0.2899 38.03
83a -8.4984 100a 0.3317 5.24
84a -8.3325 102a 0.7317 1.76
84a -8.3325 103a 0.7912 1.41
85a -8.2461 100a 0.3317 1.21
85a -8.2461 102a 0.7317 1.6
86a -8.0880 102a 0.7317 9.36

200 singlet∆E (eV): 8.17Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9731 97a -0.1248 1.46
81a -8.9192 97a -0.1248 1.03
86a -8.0880 102a 0.7317 5.96
87a -7.2899 111a 1.5431 2.68
87a -7.2899 112a 1.6070 5.22
88a -7.1475 110a 1.4947 4.95
91a -6.4735 117a 2.1099 5.65
91a -6.4735 118a 2.1872 1.68
91a -6.4735 119a 2.1918 1.46
91a -6.4735 121a 2.3766 19.01

Final results

Total Energy -1780.48749854 Eh
Final Single Point Energy -1780.39007125
CPCM Dielectric -0.06515617 Eh
Nuclear Repulsion 2343.38293672 Eh

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