GENERAL INFO

Title: /Principal_dataset/3o 3o-f-cation_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328577
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H20N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C16 1.648724
S2 C14 1.649276
N3 C17 1.441071
N3 H31 1.027725
N3 H21 1.023988
N3 H22 1.063590
N4 C11 1.439027
N4 H30 1.027094
N4 H24 1.025340
N4 H23 1.071370
O5 C20 1.233108
O6 C10 1.232363
C7 C8 1.532972
C7 C19 1.506025
C7 C9 1.507873
C7 H25 1.089452
C8 H33 1.095268
C8 H32 1.090317
C8 C34 1.528346
C9 C11 1.347526
C9 C10 1.448694
C10 N12 1.370356
C11 N13 1.354857
N12 H29 1.014369
N12 C14 1.357896
N13 H28 1.015142
N13 C14 1.359115
N15 C17 1.352482
N15 H27 1.014981
N15 C16 1.360490
C16 N18 1.358789
C17 C19 1.348503
N18 C20 1.371812
N18 H26 1.014592
C19 C20 1.442195
C34 C37 1.521251
C34 H35 1.097880
C34 C36 1.520579
C36 H41 1.093525
C36 H42 1.094906
C36 H43 1.092804
C37 H39 1.092844
C37 H38 1.093261
C37 H40 1.095040

Solvation input

CPCM Dielectric -0.38969906Eh

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 -1781.33376982 Eh
Nuclear Repulsion 2384.69366997 Eh
Electronic Energy -4166.02743979 Eh
One Electron Energy -7130.10483993 Eh
Two Electron Energy 2964.07740014 Eh
Potential Energy -3555.79523814 Eh
Kinetic Energy 1774.46146832 Eh
Virial Ratio 2.00387289

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.98066 -2.92250 1.05815
y -2.85138 1.82390 -1.02748
z 31.22193 -29.00361 2.21831
μ [Debye] 6.77107

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 -65.463738 0.00 0 0.0000
1 singlet -65.325167 3.77 30413 328.814 2.17E-04 1.50E-02 -1.78E-03 -4.61E-02 4.85E-02
2 singlet -65.324941 3.78 30462 328.277 1.27E-04 -3.67E-02 4.30E-03 2.88E-03 3.70E-02
3 singlet -65.313847 4.08 32897 303.981 2.88E-01 -1.38 8.30E-01 5.29E-01 1.69
4 singlet -65.310174 4.18 33703 296.710 1.47E-02 1.91E-01 -1.05E-01 3.10E-01 3.79E-01
5 singlet -65.308534 4.22 34063 293.574 5.42E-04 7.06E-02 -1.32E-02 -8.81E-03 7.24E-02
6 singlet -65.307653 4.25 34257 291.918 2.98E-04 3.24E-02 3.33E-03 -4.25E-02 5.35E-02
7 singlet -65.302307 4.39 35430 282.251 1.78E-02 -2.50E-01 4.44E-02 -3.17E-01 4.06E-01
8 singlet -65.300231 4.45 35885 278.668 8.04E-02 8.09E-01 2.52E-02 -2.85E-01 8.59E-01
9 singlet -65.295563 4.58 36910 270.933 1.08E-03 8.18E-02 -2.68E-02 -4.78E-02 9.85E-02
10 singlet -65.294911 4.59 37053 269.885 3.91E-04 4.76E-02 -3.00E-02 1.73E-02 5.89E-02
11 singlet -65.287552 4.79 38668 258.613 5.79E-01 -2.10 3.10E-01 6.43E-01 2.22
12 singlet -65.280469 4.99 40223 248.619 7.35E-02 4.94E-01 -2.03E-01 5.61E-01 7.75E-01
13 singlet -65.276599 5.09 41072 243.477 4.21E-02 1.41E-02 -9.92E-02 5.72E-01 5.81E-01
14 singlet -65.276364 5.10 41124 243.172 3.37E-01 1.81E-01 1.04E-01 -1.63 1.64
15 singlet -65.275243 5.13 41370 241.726 2.84E-01 -1.43 4.56E-01 -3.98E-03 1.50
16 singlet -65.274949 5.14 41434 241.349 4.30E-02 5.28E-01 -2.22E-01 1.16E-01 5.84E-01
17 singlet -65.261930 5.49 44291 225.779 5.68E-03 -1.23E-01 -1.61E-01 -3.11E-02 2.05E-01
18 singlet -65.260858 5.52 44527 224.586 7.66E-04 -4.47E-02 -4.48E-02 4.07E-02 7.52E-02
19 singlet -65.259775 5.55 44765 223.393 2.81E-03 -9.70E-02 -9.94E-02 3.77E-02 1.43E-01
20 singlet -65.258060 5.60 45141 221.531 4.98E-03 2.94E-02 3.61E-02 1.84E-01 1.90E-01
21 singlet -65.252025 5.76 46465 215.216 1.17E-02 6.03E-02 -7.00E-02 2.73E-01 2.88E-01
22 singlet -65.249188 5.84 47088 212.371 3.03E-02 2.38E-01 -3.51E-01 -1.77E-01 4.60E-01
23 singlet -65.249129 5.84 47101 212.312 1.06E-02 2.48E-01 1.01E-01 -5.05E-02 2.73E-01
24 singlet -65.246952 5.90 47579 210.180 3.54E-02 -2.26E-01 -4.08E-01 -1.65E-01 4.95E-01
25 singlet -65.246395 5.91 47701 209.641 7.26E-02 -2.76E-01 -6.39E-01 1.29E-01 7.08E-01
26 singlet -65.245353 5.94 47930 208.641 3.37E-02 -1.85E-01 1.34E-02 -4.43E-01 4.81E-01
27 singlet -65.242898 6.01 48469 206.321 1.01E-03 -8.15E-02 1.42E-02 -7.06E-03 8.31E-02
28 singlet -65.241806 6.04 48708 205.306 7.51E-03 1.47E-01 -1.31E-01 -1.08E-01 2.25E-01
29 singlet -65.238724 6.12 49385 202.495 4.60E-02 -4.31E-01 3.48E-01 -8.22E-03 5.54E-01
30 singlet -65.234995 6.22 50203 199.193 8.95E-02 2.08E-01 -5.26E-01 -5.16E-01 7.66E-01
31 singlet -65.234263 6.24 50364 198.558 1.77E-01 3.58E-01 -9.79E-01 -2.67E-01 1.07
32 singlet -65.232585 6.29 50732 197.116 1.01E-02 8.69E-02 -1.87E-01 1.52E-01 2.57E-01
33 singlet -65.232097 6.30 50839 196.701 2.37E-02 -9.07E-02 3.79E-01 4.23E-02 3.92E-01
34 singlet -65.231412 6.32 50989 196.121 5.23E-02 -2.00E-01 5.17E-01 1.72E-01 5.81E-01
35 singlet -65.230710 6.34 51143 195.530 1.94E-03 3.52E-02 -7.05E-02 -7.92E-02 1.11E-01
36 singlet -65.230312 6.35 51231 195.197 3.26E-03 1.40E-01 -3.15E-02 1.92E-02 1.44E-01
37 singlet -65.228838 6.39 51554 193.972 5.61E-02 -1.84E-01 5.61E-01 9.61E-02 5.99E-01
38 singlet -65.228799 6.39 51563 193.940 7.69E-02 -1.14E-01 6.79E-01 1.29E-01 7.00E-01
39 singlet -65.228546 6.40 51618 193.732 5.69E-02 2.93E-01 -5.02E-01 -1.57E-01 6.02E-01
40 singlet -65.227230 6.44 51907 192.653 2.55E-02 1.56E-01 3.52E-01 1.14E-01 4.02E-01
41 singlet -65.226877 6.45 51985 192.366 6.25E-03 -1.07E-01 1.64E-01 3.03E-02 1.99E-01
42 singlet -65.226385 6.46 52093 191.968 5.47E-02 -1.79E-03 -5.88E-01 -7.59E-03 5.88E-01
43 singlet -65.226318 6.46 52107 191.913 1.17E-02 -8.96E-02 -5.89E-02 -2.50E-01 2.72E-01
44 singlet -65.224443 6.51 52519 190.409 1.78E-02 -7.57E-02 3.24E-01 2.54E-02 3.34E-01
45 singlet -65.222851 6.55 52868 189.151 5.80E-03 1.65E-01 -2.18E-02 -9.08E-02 1.90E-01
46 singlet -65.222439 6.57 52959 188.828 5.89E-02 2.27E-01 -5.01E-01 -2.51E-01 6.05E-01
47 singlet -65.221863 6.58 53085 188.379 3.85E-02 1.21E-01 -4.72E-01 -3.00E-02 4.88E-01
48 singlet -65.221561 6.59 53152 188.143 1.78E-02 9.52E-02 3.13E-01 5.37E-02 3.32E-01
49 singlet -65.219108 6.66 53690 186.257 8.75E-03 2.44E-02 -2.08E-01 -9.74E-02 2.31E-01
50 singlet -65.218464 6.67 53831 185.768 1.70E-03 -2.07E-02 -3.43E-02 9.39E-02 1.02E-01
51 singlet -65.218250 6.68 53878 185.606 1.71E-03 3.27E-02 -9.00E-02 -3.60E-02 1.02E-01
52 singlet -65.217862 6.69 53963 185.313 1.75E-02 1.65E-01 -1.00E-01 2.63E-01 3.26E-01
53 singlet -65.216072 6.74 54356 183.973 1.64E-02 -1.81E-01 7.99E-02 2.44E-01 3.15E-01
54 singlet -65.215311 6.76 54523 183.410 4.22E-03 1.42E-01 7.10E-02 1.57E-02 1.59E-01
55 singlet -65.214760 6.77 54644 183.004 7.98E-03 -5.81E-02 1.72E-01 -1.22E-01 2.19E-01
56 singlet -65.214126 6.79 54783 182.540 5.72E-03 -1.08E-01 1.36E-01 -6.26E-02 1.85E-01
57 singlet -65.213996 6.80 54812 182.445 4.86E-03 1.17E-01 4.79E-02 1.15E-01 1.70E-01
58 singlet -65.212844 6.83 55065 181.607 2.54E-03 -9.63E-02 6.78E-02 3.68E-02 1.23E-01
59 singlet -65.211481 6.86 55364 180.625 1.36E-02 5.54E-02 -2.65E-01 -8.70E-02 2.84E-01
60 singlet -65.210596 6.89 55558 179.994 2.69E-04 1.21E-02 2.37E-02 -2.97E-02 4.00E-02
61 singlet -65.208619 6.94 55992 178.599 1.00E-03 -3.99E-02 6.51E-02 -7.57E-03 7.68E-02
62 singlet -65.207559 6.97 56225 177.860 8.16E-03 1.26E-01 -1.76E-01 2.85E-02 2.18E-01
63 singlet -65.207372 6.98 56266 177.730 5.86E-03 8.71E-02 -3.96E-02 1.58E-01 1.85E-01
64 singlet -65.207356 6.98 56269 177.719 9.95E-04 -5.57E-02 1.46E-02 5.00E-02 7.62E-02
65 singlet -65.207077 6.98 56330 177.526 1.25E-02 1.92E-01 -1.70E-01 -8.73E-02 2.71E-01
66 singlet -65.205250 7.03 56731 176.272 2.06E-03 -8.72E-03 9.70E-03 1.08E-01 1.09E-01
67 singlet -65.204140 7.06 56975 175.518 8.04E-04 -5.89E-02 -5.93E-03 -3.37E-02 6.81E-02
68 singlet -65.203500 7.08 57115 175.086 8.70E-04 -1.80E-02 -6.75E-02 1.10E-02 7.08E-02
69 singlet -65.203424 7.08 57132 175.035 8.53E-03 2.96E-02 -1.00E-01 -1.95E-01 2.21E-01
70 singlet -65.202967 7.10 57232 174.728 1.46E-02 -3.53E-02 -1.73E-01 2.29E-01 2.89E-01
71 singlet -65.202618 7.11 57309 174.494 1.46E-02 1.70E-01 1.04E-01 2.11E-01 2.90E-01
72 singlet -65.202514 7.11 57332 174.425 7.60E-04 -6.20E-02 -1.07E-02 2.01E-02 6.61E-02
73 singlet -65.201782 7.13 57492 173.938 9.91E-03 1.62E-01 1.64E-01 -5.69E-02 2.38E-01
74 singlet -65.201269 7.14 57605 173.598 1.20E-02 -8.25E-02 -1.60E-02 -2.49E-01 2.62E-01
75 singlet -65.201083 7.15 57646 173.475 4.95E-02 1.98E-01 -3.88E-01 -3.04E-01 5.31E-01
76 singlet -65.199794 7.18 57929 172.628 9.60E-03 1.76E-01 5.77E-02 -1.42E-01 2.33E-01
77 singlet -65.199466 7.19 58001 172.414 4.19E-03 -8.70E-04 4.62E-02 1.47E-01 1.54E-01
78 singlet -65.198895 7.21 58126 172.042 1.00E-02 2.35E-01 -3.15E-02 1.63E-02 2.38E-01
79 singlet -65.197818 7.24 58362 171.345 4.15E-03 1.19E-01 3.16E-02 9.04E-02 1.53E-01
80 singlet -65.197590 7.24 58412 171.198 5.99E-03 -3.01E-02 1.66E-01 7.23E-02 1.83E-01
81 singlet -65.196416 7.27 58670 170.446 5.99E-03 -9.93E-02 -1.30E-01 8.19E-02 1.83E-01
82 singlet -65.195992 7.29 58763 170.176 4.46E-03 -1.46E-01 -3.95E-02 4.54E-02 1.58E-01
83 singlet -65.195661 7.29 58836 169.966 2.65E-03 -1.07E-01 5.13E-02 2.39E-02 1.21E-01
84 singlet -65.194334 7.33 59127 169.129 9.52E-03 2.04E-01 -1.06E-01 1.13E-03 2.30E-01
85 singlet -65.193436 7.36 59324 168.567 2.06E-02 3.12E-02 3.19E-01 1.06E-01 3.38E-01
86 singlet -65.193003 7.37 59419 168.298 3.58E-04 2.23E-02 2.68E-02 -2.77E-02 4.46E-02
87 singlet -65.192639 7.38 59499 168.071 1.29E-03 -2.08E-02 3.88E-02 -7.21E-02 8.44E-02
88 singlet -65.192435 7.38 59544 167.945 2.28E-03 7.90E-02 1.95E-02 -7.73E-02 1.12E-01
89 singlet -65.191911 7.40 59659 167.621 8.42E-03 6.45E-02 -6.36E-02 1.95E-01 2.15E-01
90 singlet -65.191586 7.41 59730 167.421 1.71E-03 9.05E-02 -1.09E-02 -3.35E-02 9.72E-02
91 singlet -65.190942 7.42 59871 167.026 2.48E-03 -8.40E-02 4.97E-02 -6.43E-02 1.16E-01
92 singlet -65.189550 7.46 60177 166.178 5.44E-04 6.70E-03 -9.67E-03 -5.32E-02 5.45E-02
93 singlet -65.188662 7.49 60372 165.642 6.31E-02 1.05E-02 -5.54E-01 -1.90E-01 5.86E-01
94 singlet -65.188434 7.49 60422 165.504 1.84E-02 3.40E-02 -2.84E-01 1.34E-01 3.17E-01
95 singlet -65.186933 7.53 60751 164.607 4.74E-03 3.35E-03 -2.81E-02 -1.57E-01 1.60E-01
96 singlet -65.186396 7.55 60869 164.288 5.17E-02 -2.62E-01 -4.03E-01 2.19E-01 5.28E-01
97 singlet -65.186105 7.55 60933 164.116 2.29E-02 2.56E-01 2.38E-01 3.61E-02 3.52E-01
98 singlet -65.185657 7.57 61032 163.851 9.24E-04 -2.17E-02 2.92E-02 6.04E-02 7.06E-02
99 singlet -65.185573 7.57 61050 163.802 1.00E-03 -1.92E-02 -9.79E-04 7.10E-02 7.36E-02
100 singlet -65.185151 7.58 61142 163.554 8.71E-04 1.19E-02 3.31E-02 5.87E-02 6.84E-02
101 singlet -65.183249 7.63 61560 162.445 4.69E-02 -3.56E-01 -1.98E-01 -2.90E-01 5.00E-01
102 singlet -65.182194 7.66 61791 161.836 5.80E-03 1.29E-01 1.18E-01 3.15E-03 1.75E-01
103 singlet -65.182021 7.67 61829 161.737 6.49E-02 -4.80E-01 2.02E-01 2.71E-01 5.87E-01
104 singlet -65.181816 7.67 61874 161.620 1.08E-02 -5.53E-02 -9.36E-02 -2.13E-01 2.39E-01
105 singlet -65.180846 7.70 62087 161.065 1.35E-02 2.02E-01 -1.71E-01 4.01E-02 2.68E-01
106 singlet -65.179807 7.73 62315 160.476 4.97E-03 -4.74E-02 7.38E-02 -1.36E-01 1.62E-01
107 singlet -65.178666 7.76 62566 159.834 4.08E-03 1.38E-01 2.44E-02 -4.22E-02 1.46E-01
108 singlet -65.178010 7.77 62710 159.466 1.33E-02 -1.02E-01 2.43E-01 -1.39E-02 2.64E-01
109 singlet -65.177744 7.78 62768 159.318 3.54E-03 7.59E-02 -3.48E-02 1.07E-01 1.36E-01
110 singlet -65.177283 7.79 62869 159.062 1.76E-02 -2.56E-01 -5.54E-02 1.53E-01 3.03E-01
111 singlet -65.177142 7.80 62900 158.983 5.97E-04 5.05E-02 2.37E-02 -2.06E-03 5.59E-02
112 singlet -65.176868 7.81 62960 158.832 5.72E-03 -5.72E-02 1.55E-01 4.93E-02 1.72E-01
113 singlet -65.176617 7.81 63016 158.693 1.98E-02 -1.00E-01 -1.71E-01 -2.53E-01 3.22E-01
114 singlet -65.176234 7.82 63100 158.481 2.17E-02 8.51E-02 -1.64E-01 2.81E-01 3.37E-01
115 singlet -65.175677 7.84 63222 158.175 1.55E-02 -2.84E-01 2.42E-03 8.54E-03 2.84E-01
116 singlet -65.175475 7.84 63266 158.064 4.74E-03 4.50E-02 -1.48E-01 -2.15E-02 1.57E-01
117 singlet -65.174832 7.86 63407 157.712 9.29E-03 1.58E-01 -1.41E-01 5.67E-02 2.19E-01
118 singlet -65.174529 7.87 63474 157.547 3.25E-02 3.39E-01 -1.23E-01 -1.95E-01 4.10E-01
119 singlet -65.174376 7.87 63507 157.463 7.36E-02 -5.79E-01 1.55E-01 1.48E-01 6.17E-01
120 singlet -65.174165 7.88 63554 157.349 3.74E-02 1.97E-01 -3.91E-01 -4.32E-02 4.40E-01
121 singlet -65.173754 7.89 63644 157.126 2.32E-02 1.32E-01 -1.11E-02 3.20E-01 3.46E-01
122 singlet -65.173220 7.91 63761 156.837 9.11E-03 -4.70E-02 2.01E-01 6.62E-02 2.16E-01
123 singlet -65.172953 7.91 63820 156.693 2.20E-02 -7.12E-02 -2.01E-01 2.60E-01 3.37E-01
124 singlet -65.172603 7.92 63896 156.505 8.43E-03 -9.28E-02 -5.52E-02 1.78E-01 2.08E-01
125 singlet -65.172029 7.94 64022 156.197 1.06E-02 -2.16E-01 2.08E-02 8.79E-02 2.34E-01
126 singlet -65.171730 7.95 64088 156.037 1.06E-02 2.22E-01 5.33E-02 -4.74E-02 2.33E-01
127 singlet -65.171238 7.96 64196 155.774 1.58E-02 -6.36E-02 2.77E-01 1.27E-02 2.85E-01
128 singlet -65.171072 7.96 64233 155.686 4.26E-02 4.42E-01 -1.16E-01 -9.62E-02 4.67E-01
129 singlet -65.170540 7.98 64349 155.404 2.43E-02 2.91E-01 -9.39E-02 -1.75E-01 3.53E-01
130 singlet -65.170447 7.98 64370 155.354 2.96E-04 -2.31E-02 2.72E-02 -1.54E-02 3.89E-02
131 singlet -65.170173 7.99 64430 155.209 8.03E-03 -1.87E-01 -6.80E-02 3.50E-02 2.02E-01
132 singlet -65.169593 8.00 64557 154.903 6.82E-03 -6.30E-02 1.38E-01 1.07E-01 1.86E-01
133 singlet -65.169514 8.01 64574 154.862 3.37E-02 3.36E-01 1.11E-01 -2.15E-01 4.15E-01
134 singlet -65.169138 8.02 64657 154.664 4.27E-02 3.30E-01 3.20E-01 7.73E-02 4.66E-01
135 singlet -65.168814 8.03 64728 154.494 3.23E-02 3.82E-01 -1.75E-02 -1.35E-01 4.05E-01
136 singlet -65.168582 8.03 64779 154.373 9.53E-03 -1.94E-01 9.54E-02 -3.69E-02 2.20E-01
137 singlet -65.168272 8.04 64847 154.211 1.21E-03 -2.19E-02 1.84E-02 7.30E-02 7.84E-02
138 singlet -65.167993 8.05 64908 154.065 2.48E-02 -2.20E-02 3.42E-01 -8.96E-02 3.55E-01
139 singlet -65.167020 8.07 65122 153.560 4.90E-02 1.81E-01 -3.80E-01 -2.65E-01 4.97E-01
140 singlet -65.166628 8.08 65208 153.358 1.83E-02 -4.63E-02 2.16E-01 2.08E-01 3.04E-01
141 singlet -65.166443 8.09 65248 153.262 5.23E-03 1.48E-01 6.11E-02 -2.34E-02 1.62E-01
142 singlet -65.165990 8.10 65348 153.029 1.82E-02 -4.16E-02 -5.83E-02 -2.94E-01 3.03E-01
143 singlet -65.165694 8.11 65413 152.877 9.15E-04 4.73E-02 3.80E-02 3.03E-02 6.78E-02
144 singlet -65.165002 8.13 65565 152.523 3.91E-03 -8.54E-02 -1.58E-02 -1.10E-01 1.40E-01
145 singlet -65.164875 8.13 65593 152.458 3.68E-02 4.05E-01 -1.25E-01 7.11E-02 4.30E-01
146 singlet -65.164607 8.14 65651 152.321 8.01E-02 2.81E-01 -5.56E-01 -1.13E-01 6.33E-01
147 singlet -65.164436 8.14 65689 152.234 3.76E-02 1.63E-01 -4.02E-01 1.05E-02 4.34E-01
148 singlet -65.163533 8.17 65887 151.776 1.32E-02 2.10E-02 2.18E-01 1.34E-01 2.57E-01
149 singlet -65.163087 8.18 65985 151.551 3.12E-02 4.64E-03 -1.86E-01 -3.47E-01 3.94E-01
150 singlet -65.162898 8.19 66026 151.456 9.92E-03 -1.47E-01 1.65E-01 1.35E-02 2.22E-01
151 singlet -65.162515 8.20 66110 151.264 3.89E-02 2.72E-01 -3.06E-01 -1.58E-01 4.40E-01
152 singlet -65.162283 8.20 66161 151.147 1.40E-02 -1.60E-02 -2.58E-01 5.19E-02 2.64E-01
153 singlet -65.162165 8.21 66187 151.088 6.62E-02 -1.81E-01 5.38E-01 7.77E-02 5.73E-01
154 singlet -65.161524 8.22 66328 150.768 2.11E-02 -1.53E-01 1.82E-01 2.18E-01 3.23E-01
155 singlet -65.160699 8.25 66509 150.357 2.67E-02 -1.29E-01 2.77E-01 1.97E-01 3.63E-01
156 singlet -65.160572 8.25 66537 150.294 4.15E-02 -4.00E-01 1.64E-01 -1.35E-01 4.53E-01
157 singlet -65.160225 8.26 66613 150.122 8.60E-03 -1.46E-02 2.05E-01 1.37E-02 2.06E-01
158 singlet -65.159862 8.27 66693 149.943 4.03E-03 7.46E-02 3.08E-02 1.15E-01 1.41E-01
159 singlet -65.159577 8.28 66755 149.802 4.13E-03 -1.62E-02 -5.93E-02 1.28E-01 1.42E-01
160 singlet -65.158844 8.30 66916 149.442 3.86E-03 1.56E-02 9.79E-02 -9.57E-02 1.37E-01
161 singlet -65.158823 8.30 66921 149.432 7.57E-02 -1.90E-01 5.38E-01 2.16E-01 6.10E-01
162 singlet -65.158713 8.30 66945 149.378 2.07E-02 -1.11E-01 -2.98E-01 2.25E-02 3.19E-01
163 singlet -65.158211 8.31 67055 149.133 7.44E-03 6.30E-03 1.35E-01 -1.34E-01 1.91E-01
164 singlet -65.157729 8.33 67161 148.898 1.06E-02 9.39E-02 -1.93E-01 7.76E-02 2.28E-01
165 singlet -65.157381 8.34 67237 148.729 1.77E-02 2.56E-01 1.21E-01 -8.00E-02 2.94E-01
166 singlet -65.157266 8.34 67262 148.673 1.08E-02 1.32E-01 -1.44E-01 -1.20E-01 2.30E-01
167 singlet -65.156599 8.36 67409 148.350 1.65E-02 9.35E-02 1.39E-01 2.29E-01 2.83E-01
168 singlet -65.156543 8.36 67421 148.323 2.36E-02 2.23E-01 1.74E-01 -1.86E-01 3.39E-01
169 singlet -65.155895 8.38 67564 148.010 2.59E-02 3.25E-01 -1.00E-01 -1.00E-01 3.55E-01
170 singlet -65.155547 8.39 67640 147.843 1.66E-02 2.14E-01 -1.32E-01 1.32E-01 2.84E-01
171 singlet -65.155150 8.40 67727 147.653 1.97E-02 -2.52E-01 1.52E-01 -9.63E-02 3.10E-01
172 singlet -65.154954 8.40 67770 147.560 4.65E-03 -4.27E-03 1.01E-01 1.10E-01 1.50E-01
173 singlet -65.154410 8.42 67889 147.300 5.41E-04 -4.51E-02 -2.30E-02 7.66E-03 5.12E-02
174 singlet -65.154282 8.42 67918 147.239 1.89E-02 -1.65E-01 4.92E-02 -2.48E-01 3.02E-01
175 singlet -65.154001 8.43 67979 147.105 1.94E-03 3.38E-02 5.18E-02 7.47E-02 9.71E-02
176 singlet -65.153106 8.45 68176 146.682 8.57E-03 -3.11E-02 1.93E-01 -5.41E-02 2.03E-01
177 singlet -65.152685 8.46 68268 146.483 5.89E-03 1.39E-01 -2.32E-03 9.42E-02 1.68E-01
178 singlet -65.152571 8.47 68293 146.429 1.81E-02 2.29E-01 -1.42E-01 1.20E-01 2.95E-01
179 singlet -65.152427 8.47 68325 146.362 5.29E-03 -6.74E-02 -1.34E-01 5.22E-02 1.59E-01
180 singlet -65.151895 8.49 68441 146.112 1.13E-02 -7.05E-02 1.96E-01 -1.04E-01 2.33E-01
181 singlet -65.151479 8.50 68533 145.917 8.15E-03 -1.55E-01 -1.05E-01 -6.28E-02 1.97E-01
182 singlet -65.151280 8.50 68576 145.825 2.45E-04 2.13E-02 -2.67E-02 -3.21E-03 3.43E-02
183 singlet -65.151205 8.50 68593 145.790 1.52E-02 -7.64E-02 -2.32E-01 1.16E-01 2.70E-01
184 singlet -65.151177 8.51 68599 145.777 5.49E-03 8.56E-02 -1.37E-01 1.40E-02 1.62E-01
185 singlet -65.150810 8.52 68679 145.605 2.62E-02 -1.62E-03 3.20E-01 1.52E-01 3.55E-01
186 singlet -65.150476 8.52 68753 145.450 7.41E-03 -1.75E-01 -4.29E-02 -5.44E-02 1.88E-01
187 singlet -65.150342 8.53 68782 145.388 2.10E-03 -2.50E-02 -6.85E-03 9.70E-02 1.00E-01
188 singlet -65.150046 8.54 68847 145.251 6.33E-03 1.67E-01 4.24E-02 -2.40E-02 1.73E-01
189 singlet -65.149946 8.54 68869 145.204 1.08E-02 -9.51E-02 2.01E-01 4.34E-02 2.27E-01
190 singlet -65.149399 8.55 68989 144.952 5.44E-03 -1.55E-01 1.14E-02 -3.95E-02 1.61E-01
191 singlet -65.149218 8.56 69029 144.868 1.75E-02 1.38E-01 1.17E-01 -2.25E-01 2.89E-01
192 singlet -65.148562 8.58 69173 144.567 1.04E-02 -2.08E-01 5.48E-02 5.65E-02 2.22E-01
193 singlet -65.148455 8.58 69196 144.518 5.60E-03 2.46E-02 1.59E-01 -2.63E-02 1.63E-01
194 singlet -65.148287 8.58 69233 144.441 1.53E-02 -4.71E-02 2.24E-01 1.42E-01 2.70E-01
195 singlet -65.148193 8.59 69254 144.398 6.99E-03 -9.76E-02 -1.53E-01 3.35E-03 1.82E-01
196 singlet -65.147309 8.61 69448 143.995 4.55E-05 -1.40E-02 -2.43E-03 3.71E-03 1.48E-02
197 singlet -65.146780 8.62 69564 143.754 4.00E-03 3.03E-02 -1.12E-01 -7.30E-02 1.37E-01
198 singlet -65.146668 8.63 69588 143.704 1.68E-03 1.60E-02 -6.88E-02 5.47E-02 8.93E-02
199 singlet -65.146454 8.63 69635 143.607 1.54E-02 -1.13E-01 2.24E-01 9.88E-02 2.70E-01
200 singlet -65.146104 8.64 69712 143.448 8.57E-03 1.58E-01 1.10E-01 5.64E-02 2.01E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.77Osc. strength : 2.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 93a -2.1718 22.22
90a -7.1208 94a -1.9624 7.55
90a -7.1208 95a -1.5736 12.58
90a -7.1208 96a -1.4999 17.06
91a -7.1043 93a -2.1718 31.23
91a -7.1043 95a -1.5736 8.09

2 singlet∆E (eV): 3.78Osc. strength : 1.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 93a -2.1718 30.06
90a -7.1208 95a -1.5736 7.39
91a -7.1043 93a -2.1718 21.81
91a -7.1043 94a -1.9624 10.02
91a -7.1043 95a -1.5736 1.29
91a -7.1043 96a -1.4999 27.6

3 singlet∆E (eV): 4.08Osc. strength : 2.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 94a -1.9624 9.07
92a -7.0014 93a -2.1718 84.12
92a -7.0014 95a -1.5736 2.5

4 singlet∆E (eV): 4.18Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 93a -2.1718 23.78
89a -7.2223 95a -1.5736 4.55
92a -7.0014 94a -1.9624 65.87
92a -7.0014 96a -1.4999 1.91

5 singlet∆E (eV): 4.22Osc. strength : 5.42E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 93a -2.1718 11.5
90a -7.1208 94a -1.9624 25.31
90a -7.1208 95a -1.5736 33.5
90a -7.1208 96a -1.4999 6.84
91a -7.1043 93a -2.1718 2.73
91a -7.1043 94a -1.9624 8.49
91a -7.1043 95a -1.5736 7.74
91a -7.1043 96a -1.4999 2.28

6 singlet∆E (eV): 4.25Osc. strength : 2.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 93a -2.1718 1.44
90a -7.1208 94a -1.9624 7.5
90a -7.1208 95a -1.5736 2.89
90a -7.1208 96a -1.4999 6.71
91a -7.1043 93a -2.1718 8.55
91a -7.1043 94a -1.9624 29.01
91a -7.1043 95a -1.5736 17.65
91a -7.1043 96a -1.4999 25.26

7 singlet∆E (eV): 4.39Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 93a -2.1718 63.21
89a -7.2223 94a -1.9624 2.28
89a -7.2223 95a -1.5736 1.9
92a -7.0014 94a -1.9624 28.54

8 singlet∆E (eV): 4.45Osc. strength : 8.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4617 93a -2.1718 1.05
89a -7.2223 93a -2.1718 2.14
89a -7.2223 94a -1.9624 79.92
92a -7.0014 93a -2.1718 10.48
92a -7.0014 94a -1.9624 1.01
92a -7.0014 95a -1.5736 2.74

9 singlet∆E (eV): 4.58Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 93a -2.1718 9.37
90a -7.1208 94a -1.9624 8.37
90a -7.1208 95a -1.5736 1.13
90a -7.1208 96a -1.4999 1.2
91a -7.1043 93a -2.1718 27.09
91a -7.1043 94a -1.9624 43.21
91a -7.1043 95a -1.5736 2.6
91a -7.1043 96a -1.4999 6.61

10 singlet∆E (eV): 4.59Osc. strength : 3.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 93a -2.1718 23.44
90a -7.1208 94a -1.9624 49.97
90a -7.1208 95a -1.5736 6.25
90a -7.1208 96a -1.4999 1.96
91a -7.1043 93a -2.1718 7.15
91a -7.1043 94a -1.9624 8.31
91a -7.1043 95a -1.5736 1.72

11 singlet∆E (eV): 4.79Osc. strength : 5.79E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 94a -1.9624 5.6
89a -7.2223 96a -1.4999 1.04
92a -7.0014 95a -1.5736 84.98
92a -7.0014 96a -1.4999 2.34

12 singlet∆E (eV): 4.99Osc. strength : 7.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 95a -1.5736 19.48
92a -7.0014 95a -1.5736 2.51
92a -7.0014 96a -1.4999 75.31

13 singlet∆E (eV): 5.09Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 95a -1.5736 8.37
90a -7.1208 95a -1.5736 11.13
90a -7.1208 96a -1.4999 6.89
91a -7.1043 95a -1.5736 49.81
91a -7.1043 96a -1.4999 19.31
92a -7.0014 96a -1.4999 1.17

14 singlet∆E (eV): 5.10Osc. strength : 3.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 93a -2.1718 5.04
89a -7.2223 95a -1.5736 59.15
89a -7.2223 96a -1.4999 2.93
90a -7.1208 95a -1.5736 2.76
91a -7.1043 95a -1.5736 5.57
91a -7.1043 96a -1.4999 2.98
92a -7.0014 94a -1.9624 1.28
92a -7.0014 96a -1.4999 13.72

15 singlet∆E (eV): 5.13Osc. strength : 2.84E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4617 93a -2.1718 1.37
89a -7.2223 96a -1.4999 73.99
90a -7.1208 95a -1.5736 4.09
90a -7.1208 96a -1.4999 9.47
91a -7.1043 96a -1.4999 3.64
92a -7.0014 95a -1.5736 2.32

16 singlet∆E (eV): 5.14Osc. strength : 4.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 95a -1.5736 1.45
89a -7.2223 96a -1.4999 14.66
90a -7.1208 95a -1.5736 16.91
90a -7.1208 96a -1.4999 48.38
91a -7.1043 95a -1.5736 4.81
91a -7.1043 96a -1.4999 10.95

17 singlet∆E (eV): 5.49Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 93a -2.1718 4.58
82a -9.4469 94a -1.9624 6.83
82a -9.4469 95a -1.5736 2.4
84a -9.2327 93a -2.1718 3.29
84a -9.2327 95a -1.5736 1.01
85a -9.0722 93a -2.1718 10.37
85a -9.0722 94a -1.9624 9.72
85a -9.0722 95a -1.5736 2.68
86a -9.0293 93a -2.1718 2.65
86a -9.0293 94a -1.9624 7.85

18 singlet∆E (eV): 5.52Osc. strength : 7.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 93a -2.1718 2.33
82a -9.4469 94a -1.9624 2.33
82a -9.4469 95a -1.5736 1.13
83a -9.3067 93a -2.1718 1.87
83a -9.3067 94a -1.9624 2.12
84a -9.2327 93a -2.1718 12.44
84a -9.2327 94a -1.9624 29.56
84a -9.2327 95a -1.5736 3.75
84a -9.2327 96a -1.4999 3.16
85a -9.0722 93a -2.1718 4.74

19 singlet∆E (eV): 5.55Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 93a -2.1718 2.45
82a -9.4469 94a -1.9624 2.82
82a -9.4469 95a -1.5736 1.22
83a -9.3067 94a -1.9624 1.17
84a -9.2327 93a -2.1718 9.36
84a -9.2327 94a -1.9624 6.46
84a -9.2327 95a -1.5736 3.6
84a -9.2327 96a -1.4999 1.24
85a -9.0722 93a -2.1718 4.22
85a -9.0722 94a -1.9624 4.66

20 singlet∆E (eV): 5.60Osc. strength : 4.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 93a -2.1718 81.96
88a -8.4617 93a -2.1718 1.24
88a -8.4617 94a -1.9624 9.1

21 singlet∆E (eV): 5.76Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 96a -1.4999 1
87a -8.5802 93a -2.1718 5.15
87a -8.5802 95a -1.5736 2.16
88a -8.4617 94a -1.9624 80.9
88a -8.4617 96a -1.4999 1.3

22 singlet∆E (eV): 5.84Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 94a -1.9624 55.34
87a -8.5802 96a -1.4999 2.93
88a -8.4617 95a -1.5736 7.55
89a -7.2223 98a -0.0917 3.44
92a -7.0014 97a -0.3318 22.46

23 singlet∆E (eV): 5.84Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 94a -1.9624 21.6
88a -8.4617 95a -1.5736 2.74
89a -7.2223 98a -0.0917 8.22
89a -7.2223 99a 0.1566 1.18
92a -7.0014 97a -0.3318 58.37
92a -7.0014 100a 0.1994 1.63

24 singlet∆E (eV): 5.90Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 97a -0.3318 3.93
90a -7.1208 98a -0.0917 8.61
90a -7.1208 99a 0.1566 1.39
90a -7.1208 100a 0.1994 1.3
91a -7.1043 97a -0.3318 51
91a -7.1043 98a -0.0917 17.94
91a -7.1043 100a 0.1994 8.02
91a -7.1043 103a 0.6336 1.63

25 singlet∆E (eV): 5.91Osc. strength : 7.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 97a -0.3318 50.2
90a -7.1208 98a -0.0917 12.28
90a -7.1208 99a 0.1566 9.22
90a -7.1208 100a 0.1994 1.76
90a -7.1208 101a 0.4893 2.21
91a -7.1043 97a -0.3318 4.19
91a -7.1043 98a -0.0917 8.5
91a -7.1043 99a 0.1566 3.4
92a -7.0014 98a -0.0917 1.98

26 singlet∆E (eV): 5.94Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 97a -0.3318 45.54
89a -7.2223 100a 0.1994 2.08
90a -7.1208 98a -0.0917 1.33
92a -7.0014 98a -0.0917 39.79
92a -7.0014 99a 0.1566 3.82

27 singlet∆E (eV): 6.01Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 94a -1.9624 1.38
82a -9.4469 95a -1.5736 1.45
84a -9.2327 94a -1.9624 10.19
84a -9.2327 96a -1.4999 2.15
85a -9.0722 93a -2.1718 1.89
85a -9.0722 94a -1.9624 5.19
85a -9.0722 95a -1.5736 1.28
86a -9.0293 93a -2.1718 63.74
86a -9.0293 94a -1.9624 3.71
87a -8.5802 95a -1.5736 1.77

28 singlet∆E (eV): 6.04Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 94a -1.9624 1.16
82a -9.4469 95a -1.5736 1.11
85a -9.0722 93a -2.1718 65.91
85a -9.0722 94a -1.9624 15.66
86a -9.0293 93a -2.1718 7.75

29 singlet∆E (eV): 6.12Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 93a -2.1718 1.46
84a -9.2327 93a -2.1718 54.76
84a -9.2327 94a -1.9624 3.79
84a -9.2327 96a -1.4999 3.83
85a -9.0722 93a -2.1718 1.38
86a -9.0293 93a -2.1718 2.1
86a -9.0293 94a -1.9624 20.06
86a -9.0293 96a -1.4999 1.39
87a -8.5802 95a -1.5736 1.88
88a -8.4617 96a -1.4999 2.61

30 singlet∆E (eV): 6.22Osc. strength : 8.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0722 93a -2.1718 1.06
86a -9.0293 93a -2.1718 1.68
87a -8.5802 93a -2.1718 1.48
87a -8.5802 94a -1.9624 1.49
87a -8.5802 95a -1.5736 11.15
88a -8.4617 94a -1.9624 1.65
88a -8.4617 95a -1.5736 24.77
88a -8.4617 96a -1.4999 44.26

31 singlet∆E (eV): 6.24Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 94a -1.9624 1.15
85a -9.0722 93a -2.1718 1.97
85a -9.0722 94a -1.9624 7.74
86a -9.0293 93a -2.1718 3.31
86a -9.0293 94a -1.9624 22.38
87a -8.5802 94a -1.9624 3.67
87a -8.5802 95a -1.5736 4.08
88a -8.4617 95a -1.5736 34.06
88a -8.4617 96a -1.4999 12.27

32 singlet∆E (eV): 6.29Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 93a -2.1718 61.92
83a -9.3067 94a -1.9624 1.39
84a -9.2327 94a -1.9624 3.07
84a -9.2327 96a -1.4999 1.91
85a -9.0722 94a -1.9624 7.02
86a -9.0293 94a -1.9624 6.92
87a -8.5802 95a -1.5736 2.16
87a -8.5802 96a -1.4999 3.28
88a -8.4617 95a -1.5736 5.96

33 singlet∆E (eV): 6.30Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 93a -2.1718 22.37
83a -9.3067 94a -1.9624 2.26
84a -9.2327 93a -2.1718 10.74
84a -9.2327 94a -1.9624 1.2
84a -9.2327 96a -1.4999 1.06
85a -9.0722 94a -1.9624 4.4
85a -9.0722 95a -1.5736 1.22
86a -9.0293 94a -1.9624 15.88
87a -8.5802 95a -1.5736 10.26
87a -8.5802 96a -1.4999 7.58

34 singlet∆E (eV): 6.32Osc. strength : 5.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 93a -2.1718 4.49
85a -9.0722 94a -1.9624 5.48
85a -9.0722 95a -1.5736 2.52
86a -9.0293 94a -1.9624 1.04
86a -9.0293 95a -1.5736 1.95
87a -8.5802 95a -1.5736 47.81
88a -8.4617 96a -1.4999 26.19

35 singlet∆E (eV): 6.34Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 93a -2.1718 2.23
82a -9.4469 94a -1.9624 3.84
82a -9.4469 95a -1.5736 8.94
82a -9.4469 96a -1.4999 2.65
83a -9.3067 93a -2.1718 1.81
84a -9.2327 95a -1.5736 2.73
85a -9.0722 94a -1.9624 21.88
85a -9.0722 95a -1.5736 20.51
85a -9.0722 96a -1.4999 3.53
86a -9.0293 94a -1.9624 5.07

36 singlet∆E (eV): 6.35Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 97a -0.3318 23.3
89a -7.2223 98a -0.0917 10.44
89a -7.2223 99a 0.1566 1.88
89a -7.2223 103a 0.6336 1.26
92a -7.0014 97a -0.3318 5.55
92a -7.0014 98a -0.0917 35.34
92a -7.0014 99a 0.1566 11.8
92a -7.0014 100a 0.1994 2.35
92a -7.0014 103a 0.6336 1.7

37 singlet∆E (eV): 6.39Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 93a -2.1718 34.1
84a -9.2327 94a -1.9624 1.8
84a -9.2327 96a -1.4999 1.02
85a -9.0722 93a -2.1718 1.95
85a -9.0722 94a -1.9624 7.03
87a -8.5802 96a -1.4999 14.13
89a -7.2223 97a -0.3318 5.63
89a -7.2223 98a -0.0917 5.9
89a -7.2223 99a 0.1566 1.83
92a -7.0014 97a -0.3318 2.23

38 singlet∆E (eV): 6.39Osc. strength : 7.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 94a -1.9624 1.19
84a -9.2327 93a -2.1718 1.57
84a -9.2327 94a -1.9624 3.33
86a -9.0293 94a -1.9624 2.1
87a -8.5802 94a -1.9624 1.47
87a -8.5802 96a -1.4999 36.41
89a -7.2223 97a -0.3318 7.38
89a -7.2223 98a -0.0917 6.7
89a -7.2223 99a 0.1566 3.3
90a -7.1208 97a -0.3318 2.57

39 singlet∆E (eV): 6.40Osc. strength : 5.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 93a -2.1718 36.44
84a -9.2327 93a -2.1718 1.61
84a -9.2327 96a -1.4999 1.53
85a -9.0722 93a -2.1718 1.7
85a -9.0722 94a -1.9624 2.01
86a -9.0293 94a -1.9624 2.88
87a -8.5802 95a -1.5736 3.17
87a -8.5802 96a -1.4999 17.78
89a -7.2223 97a -0.3318 4.82
89a -7.2223 98a -0.0917 5.17

40 singlet∆E (eV): 6.44Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 96a -1.4999 1.26
90a -7.1208 97a -0.3318 5.66
90a -7.1208 98a -0.0917 10.75
91a -7.1043 97a -0.3318 33.38
91a -7.1043 98a -0.0917 36.54
91a -7.1043 100a 0.1994 3.47
91a -7.1043 103a 0.6336 3.98

41 singlet∆E (eV): 6.45Osc. strength : 6.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 93a -2.1718 5.02
83a -9.3067 95a -1.5736 1.38
83a -9.3067 96a -1.4999 1.93
84a -9.2327 94a -1.9624 33.46
84a -9.2327 95a -1.5736 11.58
84a -9.2327 96a -1.4999 21.98
86a -9.0293 95a -1.5736 7.83
86a -9.0293 96a -1.4999 6.73
87a -8.5802 96a -1.4999 2.07
90a -7.1208 97a -0.3318 1.49

42 singlet∆E (eV): 6.46Osc. strength : 5.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 96a -1.4999 1.84
89a -7.2223 98a -0.0917 2.4
90a -7.1208 97a -0.3318 27.02
90a -7.1208 98a -0.0917 18.61
90a -7.1208 99a 0.1566 7.61
90a -7.1208 100a 0.1994 1.24
90a -7.1208 101a 0.4893 3.14
90a -7.1208 102a 0.5462 1.85
91a -7.1043 97a -0.3318 4.88
91a -7.1043 98a -0.0917 7.81

43 singlet∆E (eV): 6.46Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 97a -0.3318 8.22
89a -7.2223 98a -0.0917 5.43
89a -7.2223 100a 0.1994 3.94
89a -7.2223 101a 0.4893 4.7
90a -7.1208 97a -0.3318 4.37
90a -7.1208 98a -0.0917 5.49
90a -7.1208 99a 0.1566 1.7
92a -7.0014 97a -0.3318 1.08
92a -7.0014 99a 0.1566 45.9
92a -7.0014 100a 0.1994 7.36

44 singlet∆E (eV): 6.51Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 94a -1.9624 2.78
83a -9.3067 93a -2.1718 4.3
83a -9.3067 94a -1.9624 81.85
84a -9.2327 94a -1.9624 1.01
84a -9.2327 95a -1.5736 1.01
84a -9.2327 96a -1.4999 1.21

45 singlet∆E (eV): 6.55Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 98a -0.0917 38.11
89a -7.2223 99a 0.1566 14.38
89a -7.2223 100a 0.1994 1.41
91a -7.1043 99a 0.1566 1.39
92a -7.0014 100a 0.1994 25.47
92a -7.0014 101a 0.4893 7.87
92a -7.0014 102a 0.5462 1.28

46 singlet∆E (eV): 6.57Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 94a -1.9624 2.87
90a -7.1208 98a -0.0917 22.9
90a -7.1208 99a 0.1566 29.04
90a -7.1208 101a 0.4893 7.43
90a -7.1208 104a 0.7043 1.63
90a -7.1208 106a 0.8189 1.12
91a -7.1043 98a -0.0917 6.82
91a -7.1043 99a 0.1566 11.43
91a -7.1043 101a 0.4893 1.1
92a -7.0014 101a 0.4893 1.27

47 singlet∆E (eV): 6.58Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 99a 0.1566 1.06
90a -7.1208 98a -0.0917 5.64
90a -7.1208 99a 0.1566 8.77
90a -7.1208 100a 0.1994 4.05
90a -7.1208 104a 0.7043 1.89
91a -7.1043 98a -0.0917 7.17
91a -7.1043 99a 0.1566 16.96
91a -7.1043 100a 0.1994 18.98
91a -7.1043 101a 0.4893 9.85
91a -7.1043 102a 0.5462 2.62

48 singlet∆E (eV): 6.59Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.1862 94a -1.9624 1.05
82a -9.4469 93a -2.1718 2
82a -9.4469 94a -1.9624 68.95
82a -9.4469 95a -1.5736 1.71
83a -9.3067 94a -1.9624 2.36
84a -9.2327 95a -1.5736 1.05
85a -9.0722 94a -1.9624 1.63
85a -9.0722 95a -1.5736 6.99
85a -9.0722 96a -1.4999 1.9
86a -9.0293 95a -1.5736 2.22

49 singlet∆E (eV): 6.66Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 98a -0.0917 3.93
89a -7.2223 99a 0.1566 17.37
89a -7.2223 100a 0.1994 1.8
89a -7.2223 102a 0.5462 2.43
89a -7.2223 104a 0.7043 3.33
89a -7.2223 106a 0.8189 5.18
92a -7.0014 99a 0.1566 1.87
92a -7.0014 100a 0.1994 15.15
92a -7.0014 101a 0.4893 15.57
92a -7.0014 102a 0.5462 7.03

50 singlet∆E (eV): 6.67Osc. strength : 1.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 98a -0.0917 2.3
90a -7.1208 99a 0.1566 2.74
90a -7.1208 100a 0.1994 2.58
90a -7.1208 101a 0.4893 1.13
90a -7.1208 102a 0.5462 1.03
90a -7.1208 104a 0.7043 4.94
90a -7.1208 105a 0.7849 29.25
90a -7.1208 106a 0.8189 21.9
90a -7.1208 108a 0.9064 4.78
91a -7.1043 99a 0.1566 1.32

51 singlet∆E (eV): 6.68Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 100a 0.1994 1.42
90a -7.1208 99a 0.1566 1.15
90a -7.1208 104a 0.7043 1.32
90a -7.1208 105a 0.7849 2.62
90a -7.1208 106a 0.8189 10.59
91a -7.1043 98a -0.0917 1.51
91a -7.1043 99a 0.1566 2.9
91a -7.1043 100a 0.1994 6.7
91a -7.1043 104a 0.7043 1.91
91a -7.1043 105a 0.7849 30.34

52 singlet∆E (eV): 6.69Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 99a 0.1566 1.97
89a -7.2223 100a 0.1994 13.61
89a -7.2223 101a 0.4893 1.12
89a -7.2223 102a 0.5462 3.14
89a -7.2223 103a 0.6336 2.45
89a -7.2223 105a 0.7849 15.45
90a -7.1208 105a 0.7849 1.71
91a -7.1043 100a 0.1994 1.89
91a -7.1043 106a 0.8189 2.36
92a -7.0014 98a -0.0917 2.69

53 singlet∆E (eV): 6.74Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 99a 0.1566 13.68
89a -7.2223 104a 0.7043 2.04
89a -7.2223 105a 0.7849 2.41
89a -7.2223 106a 0.8189 11.46
89a -7.2223 108a 0.9064 1.17
91a -7.1043 99a 0.1566 1.19
91a -7.1043 100a 0.1994 1.86
92a -7.0014 99a 0.1566 4.42
92a -7.0014 100a 0.1994 11.88
92a -7.0014 102a 0.5462 2.69

54 singlet∆E (eV): 6.76Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 99a 0.1566 1.16
89a -7.2223 106a 0.8189 1.62
90a -7.1208 98a -0.0917 1.16
90a -7.1208 99a 0.1566 9.72
90a -7.1208 100a 0.1994 1.51
90a -7.1208 102a 0.5462 1.76
90a -7.1208 103a 0.6336 1.2
91a -7.1043 98a -0.0917 2.07
91a -7.1043 99a 0.1566 29.85
91a -7.1043 100a 0.1994 25.99

55 singlet∆E (eV): 6.77Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 100a 0.1994 12.16
89a -7.2223 101a 0.4893 1.18
89a -7.2223 105a 0.7849 4.58
89a -7.2223 106a 0.8189 1.53
89a -7.2223 108a 0.9064 3.09
90a -7.1208 100a 0.1994 23.26
90a -7.1208 102a 0.5462 6.27
90a -7.1208 108a 0.9064 1.38
91a -7.1043 99a 0.1566 4.02
91a -7.1043 102a 0.5462 3.44

56 singlet∆E (eV): 6.79Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.2327 95a -1.5736 1.71
84a -9.2327 96a -1.4999 10.34
85a -9.0722 95a -1.5736 22.09
85a -9.0722 96a -1.4999 1.12
86a -9.0293 95a -1.5736 55.96
86a -9.0293 96a -1.4999 4.37

57 singlet∆E (eV): 6.80Osc. strength : 4.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 100a 0.1994 11.92
89a -7.2223 105a 0.7849 2.73
89a -7.2223 106a 0.8189 2.63
89a -7.2223 108a 0.9064 1.41
90a -7.1208 99a 0.1566 2.94
90a -7.1208 100a 0.1994 28
90a -7.1208 102a 0.5462 9.8
90a -7.1208 106a 0.8189 1.77
90a -7.1208 108a 0.9064 1.7
91a -7.1043 100a 0.1994 6.64

58 singlet∆E (eV): 6.83Osc. strength : 2.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.2327 95a -1.5736 2.12
84a -9.2327 96a -1.4999 2.47
85a -9.0722 95a -1.5736 19.17
85a -9.0722 96a -1.4999 44.39
86a -9.0293 95a -1.5736 1.3
86a -9.0293 96a -1.4999 26.14

59 singlet∆E (eV): 6.86Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.2327 95a -1.5736 15.92
85a -9.0722 96a -1.4999 26.15
86a -9.0293 95a -1.5736 8.43
86a -9.0293 96a -1.4999 44.88

60 singlet∆E (eV): 6.89Osc. strength : 2.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 98a -0.0917 4.67
89a -7.2223 100a 0.1994 1.96
89a -7.2223 102a 0.5462 3.68
89a -7.2223 103a 0.6336 2.13
89a -7.2223 106a 0.8189 5.58
89a -7.2223 109a 1.1195 1.45
92a -7.0014 100a 0.1994 3.09
92a -7.0014 102a 0.5462 13.91
92a -7.0014 103a 0.6336 44.34
92a -7.0014 105a 0.7849 6.9

61 singlet∆E (eV): 6.94Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 99a 0.1566 16.29
89a -7.2223 100a 0.1994 10.94
89a -7.2223 101a 0.4893 5.28
89a -7.2223 102a 0.5462 1.51
89a -7.2223 103a 0.6336 6
89a -7.2223 105a 0.7849 1.42
92a -7.0014 99a 0.1566 3.11
92a -7.0014 101a 0.4893 25.15
92a -7.0014 102a 0.5462 10.02
92a -7.0014 103a 0.6336 3.33

62 singlet∆E (eV): 6.97Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 99a 0.1566 7.63
89a -7.2223 100a 0.1994 8.91
89a -7.2223 102a 0.5462 3.04
89a -7.2223 103a 0.6336 1.63
90a -7.1208 100a 0.1994 2.46
90a -7.1208 101a 0.4893 2.2
90a -7.1208 102a 0.5462 3.45
90a -7.1208 103a 0.6336 7.35
91a -7.1043 99a 0.1566 5.96
91a -7.1043 101a 0.4893 5.12

63 singlet∆E (eV): 6.98Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.2327 95a -1.5736 5.55
84a -9.2327 96a -1.4999 3.52
85a -9.0722 96a -1.4999 1.36
89a -7.2223 99a 0.1566 1.1
89a -7.2223 100a 0.1994 1.93
90a -7.1208 98a -0.0917 1.92
90a -7.1208 99a 0.1566 3.34
90a -7.1208 100a 0.1994 6.85
90a -7.1208 102a 0.5462 14.16
90a -7.1208 104a 0.7043 1.92

64 singlet∆E (eV): 6.98Osc. strength : 9.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 95a -1.5736 2.05
83a -9.3067 96a -1.4999 1.51
84a -9.2327 95a -1.5736 34.87
84a -9.2327 96a -1.4999 25.89
85a -9.0722 95a -1.5736 6.81
85a -9.0722 96a -1.4999 10.8
86a -9.0293 96a -1.4999 3.25
90a -7.1208 102a 0.5462 1.81
91a -7.1043 101a 0.4893 1.13
91a -7.1043 103a 0.6336 3.22

65 singlet∆E (eV): 6.98Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 99a 0.1566 6.62
89a -7.2223 100a 0.1994 6.69
89a -7.2223 103a 0.6336 2.01
90a -7.1208 100a 0.1994 7.96
90a -7.1208 101a 0.4893 2.63
90a -7.1208 102a 0.5462 14.49
90a -7.1208 103a 0.6336 9.04
90a -7.1208 109a 1.1195 1.25
91a -7.1043 99a 0.1566 2.63
91a -7.1043 101a 0.4893 2.3

66 singlet∆E (eV): 7.03Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.1862 93a -2.1718 1.68
82a -9.4469 95a -1.5736 1.49
83a -9.3067 95a -1.5736 74.26
83a -9.3067 96a -1.4999 12.57
84a -9.2327 95a -1.5736 1.53
84a -9.2327 96a -1.4999 5.05

67 singlet∆E (eV): 7.06Osc. strength : 8.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 100a 0.1994 11.13
89a -7.2223 101a 0.4893 6.27
89a -7.2223 102a 0.5462 10.76
89a -7.2223 104a 0.7043 2.09
89a -7.2223 107a 0.9004 3.6
92a -7.0014 99a 0.1566 1.01
92a -7.0014 102a 0.5462 12.24
92a -7.0014 103a 0.6336 3.26
92a -7.0014 104a 0.7043 25.45
92a -7.0014 106a 0.8189 8.9

68 singlet∆E (eV): 7.08Osc. strength : 8.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.1862 93a -2.1718 3.19
82a -9.4469 95a -1.5736 5.12
90a -7.1208 99a 0.1566 3.6
90a -7.1208 101a 0.4893 1.99
90a -7.1208 102a 0.5462 1.78
90a -7.1208 103a 0.6336 1.48
91a -7.1043 98a -0.0917 1.11
91a -7.1043 99a 0.1566 3.42
91a -7.1043 101a 0.4893 40.99
91a -7.1043 102a 0.5462 5.97

69 singlet∆E (eV): 7.08Osc. strength : 8.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.1862 93a -2.1718 12.88
81a -10.1862 95a -1.5736 1.54
82a -9.4469 93a -2.1718 1.73
82a -9.4469 95a -1.5736 49.32
84a -9.2327 95a -1.5736 3.25
84a -9.2327 96a -1.4999 3.2
85a -9.0722 95a -1.5736 5.6
85a -9.0722 96a -1.4999 3.91
86a -9.0293 95a -1.5736 2.12
86a -9.0293 96a -1.4999 1.64

70 singlet∆E (eV): 7.10Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.1862 93a -2.1718 1.43
89a -7.2223 101a 0.4893 9.92
89a -7.2223 102a 0.5462 3.21
89a -7.2223 103a 0.6336 2.62
90a -7.1208 99a 0.1566 7.55
90a -7.1208 101a 0.4893 40.47
90a -7.1208 102a 0.5462 1.45
90a -7.1208 103a 0.6336 3.72
90a -7.1208 107a 0.9004 2.33
90a -7.1208 108a 0.9064 2.42

71 singlet∆E (eV): 7.11Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 99a 0.1566 1.41
89a -7.2223 100a 0.1994 1.79
89a -7.2223 101a 0.4893 26.99
89a -7.2223 102a 0.5462 7.53
89a -7.2223 103a 0.6336 1.72
89a -7.2223 104a 0.7043 1.51
89a -7.2223 107a 0.9004 2.39
90a -7.1208 99a 0.1566 2.65
90a -7.1208 101a 0.4893 14.3
90a -7.1208 103a 0.6336 4.68

72 singlet∆E (eV): 7.11Osc. strength : 7.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3426 93a -2.1718 1.87
81a -10.1862 93a -2.1718 66.36
81a -10.1862 94a -1.9624 2.27
82a -9.4469 95a -1.5736 10.89
83a -9.3067 95a -1.5736 2.04
83a -9.3067 96a -1.4999 1.04
84a -9.2327 95a -1.5736 1.07
84a -9.2327 96a -1.4999 1.37
85a -9.0722 95a -1.5736 1.23

73 singlet∆E (eV): 7.13Osc. strength : 9.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 101a 0.4893 1.49
90a -7.1208 100a 0.1994 3.65
90a -7.1208 102a 0.5462 6.15
90a -7.1208 104a 0.7043 1.36
91a -7.1043 100a 0.1994 10.14
91a -7.1043 101a 0.4893 1.56
91a -7.1043 102a 0.5462 32.01
91a -7.1043 103a 0.6336 5.48
91a -7.1043 104a 0.7043 7.74
91a -7.1043 105a 0.7849 2.49

74 singlet∆E (eV): 7.14Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 101a 0.4893 2.93
89a -7.2223 102a 0.5462 1.36
89a -7.2223 103a 0.6336 23.17
89a -7.2223 104a 0.7043 2.13
89a -7.2223 108a 0.9064 2.02
89a -7.2223 109a 1.1195 1.31
91a -7.1043 102a 0.5462 2.27
92a -7.0014 102a 0.5462 3.15
92a -7.0014 103a 0.6336 8.12
92a -7.0014 107a 0.9004 28.55

75 singlet∆E (eV): 7.15Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 95a -1.5736 15.88
83a -9.3067 96a -1.4999 73.43
84a -9.2327 96a -1.4999 2.61

76 singlet∆E (eV): 7.18Osc. strength : 9.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 96a -1.4999 1.43
89a -7.2223 101a 0.4893 1.17
89a -7.2223 102a 0.5462 17.96
89a -7.2223 103a 0.6336 4.4
89a -7.2223 104a 0.7043 1.15
90a -7.1208 100a 0.1994 2.79
90a -7.1208 102a 0.5462 8.22
90a -7.1208 103a 0.6336 13.91
90a -7.1208 107a 0.9004 1.89
90a -7.1208 108a 0.9064 5.21

77 singlet∆E (eV): 7.19Osc. strength : 4.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 101a 0.4893 8.75
89a -7.2223 102a 0.5462 18.03
89a -7.2223 107a 0.9004 1.83
90a -7.1208 100a 0.1994 2.5
90a -7.1208 101a 0.4893 1.85
90a -7.1208 102a 0.5462 3.69
90a -7.1208 103a 0.6336 18.41
90a -7.1208 105a 0.7849 1.06
90a -7.1208 108a 0.9064 3.97
90a -7.1208 111a 1.3478 1.34

78 singlet∆E (eV): 7.21Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 101a 0.4893 11.46
89a -7.2223 103a 0.6336 15.91
89a -7.2223 104a 0.7043 1.31
89a -7.2223 107a 0.9004 3.56
90a -7.1208 101a 0.4893 2.29
90a -7.1208 103a 0.6336 5.41
90a -7.1208 107a 0.9004 1.15
91a -7.1043 102a 0.5462 2
92a -7.0014 100a 0.1994 1.72
92a -7.0014 101a 0.4893 1.58

79 singlet∆E (eV): 7.24Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 101a 0.4893 1.01
89a -7.2223 102a 0.5462 1.35
90a -7.1208 102a 0.5462 5.46
90a -7.1208 104a 0.7043 6.63
90a -7.1208 107a 0.9004 2.17
91a -7.1043 101a 0.4893 3.74
91a -7.1043 102a 0.5462 17.32
91a -7.1043 104a 0.7043 23.97
91a -7.1043 106a 0.8189 3.81
91a -7.1043 107a 0.9004 19.86

80 singlet∆E (eV): 7.24Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 95a -1.5736 4.08
82a -9.4469 96a -1.4999 90.24

81 singlet∆E (eV): 7.27Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 103a 0.6336 3.05
90a -7.1208 100a 0.1994 1.07
90a -7.1208 101a 0.4893 6.21
90a -7.1208 103a 0.6336 2
90a -7.1208 104a 0.7043 10.28
90a -7.1208 107a 0.9004 41.28
90a -7.1208 109a 1.1195 3.15
90a -7.1208 112a 1.4306 1.55
90a -7.1208 116a 1.7018 1.39
91a -7.1043 101a 0.4893 1.2

82 singlet∆E (eV): 7.29Osc. strength : 4.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 94a -1.9624 1.43
79a -10.3964 93a -2.1718 1.55
80a -10.3426 94a -1.9624 3.14
81a -10.1862 93a -2.1718 2.14
81a -10.1862 94a -1.9624 84.95
82a -9.4469 94a -1.9624 1.5
82a -9.4469 95a -1.5736 1.04
83a -9.3067 94a -1.9624 1.13

83 singlet∆E (eV): 7.29Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 98a -0.0917 3.93
87a -8.5802 99a 0.1566 1.68
88a -8.4617 97a -0.3318 81.6
89a -7.2223 102a 0.5462 1.13
89a -7.2223 103a 0.6336 1.61
92a -7.0014 107a 0.9004 2.01

84 singlet∆E (eV): 7.33Osc. strength : 9.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4617 97a -0.3318 2.87
89a -7.2223 101a 0.4893 2.22
89a -7.2223 102a 0.5462 8.14
89a -7.2223 103a 0.6336 6.94
89a -7.2223 104a 0.7043 4.89
89a -7.2223 106a 0.8189 1.62
91a -7.1043 104a 0.7043 2.75
92a -7.0014 103a 0.6336 3.3
92a -7.0014 105a 0.7849 17.72
92a -7.0014 107a 0.9004 1.99

85 singlet∆E (eV): 7.36Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 93a -2.1718 4.05
79a -10.3964 93a -2.1718 3.67
79a -10.3964 94a -1.9624 1.84
80a -10.3426 93a -2.1718 72.43
80a -10.3426 94a -1.9624 6.27
81a -10.1862 93a -2.1718 1.9
81a -10.1862 94a -1.9624 1.2

86 singlet∆E (eV): 7.37Osc. strength : 3.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 102a 0.5462 2.34
90a -7.1208 104a 0.7043 3.17
90a -7.1208 105a 0.7849 1.12
90a -7.1208 107a 0.9004 8.63
90a -7.1208 108a 0.9064 1.04
91a -7.1043 100a 0.1994 1.42
91a -7.1043 102a 0.5462 7.64
91a -7.1043 103a 0.6336 4.18
91a -7.1043 104a 0.7043 10.09
91a -7.1043 105a 0.7849 6.23

87 singlet∆E (eV): 7.38Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 97a -0.3318 48.99
88a -8.4617 98a -0.0917 6.89
88a -8.4617 99a 0.1566 2.68
89a -7.2223 101a 0.4893 1.24
89a -7.2223 103a 0.6336 2.32
89a -7.2223 107a 0.9004 15.58
89a -7.2223 108a 0.9064 2.18
92a -7.0014 104a 0.7043 4.34
92a -7.0014 106a 0.8189 1.21
92a -7.0014 109a 1.1195 3.23

88 singlet∆E (eV): 7.38Osc. strength : 2.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3426 93a -2.1718 1.2
87a -8.5802 97a -0.3318 2.59
89a -7.2223 102a 0.5462 1.35
89a -7.2223 103a 0.6336 1.54
89a -7.2223 104a 0.7043 44.69
89a -7.2223 106a 0.8189 5.09
89a -7.2223 107a 0.9004 3.95
89a -7.2223 108a 0.9064 1.39
90a -7.1208 104a 0.7043 3.62
91a -7.1043 107a 0.9004 1.11

89 singlet∆E (eV): 7.40Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 97a -0.3318 20.67
88a -8.4617 98a -0.0917 4.4
89a -7.2223 104a 0.7043 3.54
89a -7.2223 107a 0.9004 33.08
89a -7.2223 108a 0.9064 1.98
90a -7.1208 104a 0.7043 6.73
90a -7.1208 107a 0.9004 1.01
92a -7.0014 104a 0.7043 5.41
92a -7.0014 106a 0.8189 1.22
92a -7.0014 109a 1.1195 4.13

90 singlet∆E (eV): 7.41Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 97a -0.3318 1.04
89a -7.2223 104a 0.7043 7.2
89a -7.2223 107a 0.9004 2.54
90a -7.1208 102a 0.5462 1.05
90a -7.1208 103a 0.6336 4.12
90a -7.1208 104a 0.7043 35.77
90a -7.1208 105a 0.7849 2.46
90a -7.1208 106a 0.8189 1.48
90a -7.1208 107a 0.9004 16.68
90a -7.1208 111a 1.3478 1.3

91 singlet∆E (eV): 7.42Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 101a 0.4893 1.04
90a -7.1208 104a 0.7043 3.67
90a -7.1208 105a 0.7849 2.74
90a -7.1208 107a 0.9004 1.75
90a -7.1208 108a 0.9064 6.82
91a -7.1043 101a 0.4893 4.78
91a -7.1043 102a 0.5462 1.37
91a -7.1043 103a 0.6336 2.49
91a -7.1043 104a 0.7043 4.6
91a -7.1043 105a 0.7849 11.87

92 singlet∆E (eV): 7.46Osc. strength : 5.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 102a 0.5462 3.17
90a -7.1208 103a 0.6336 12.25
90a -7.1208 104a 0.7043 3.81
90a -7.1208 105a 0.7849 19.1
90a -7.1208 106a 0.8189 5.71
90a -7.1208 108a 0.9064 27.05
90a -7.1208 110a 1.2840 1.55
90a -7.1208 111a 1.3478 1.73
90a -7.1208 112a 1.4306 1.19
90a -7.1208 116a 1.7018 1.64

93 singlet∆E (eV): 7.49Osc. strength : 6.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 94a -1.9624 1.34
79a -10.3964 93a -2.1718 54.28
79a -10.3964 94a -1.9624 1.41
80a -10.3426 93a -2.1718 8.1
80a -10.3426 94a -1.9624 8.83
81a -10.1862 94a -1.9624 1.84
89a -7.2223 105a 0.7849 7.82
89a -7.2223 108a 0.9064 1.99
92a -7.0014 106a 0.8189 1.85

94 singlet∆E (eV): 7.49Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 93a -2.1718 10.52
80a -10.3426 93a -2.1718 1.15
80a -10.3426 94a -1.9624 1.03
89a -7.2223 100a 0.1994 1.08
89a -7.2223 105a 0.7849 45.44
89a -7.2223 107a 0.9004 2.73
89a -7.2223 108a 0.9064 10.15
92a -7.0014 106a 0.8189 12.92
92a -7.0014 111a 1.3478 1.57

95 singlet∆E (eV): 7.53Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 101a 0.4893 1.46
89a -7.2223 104a 0.7043 4.15
89a -7.2223 105a 0.7849 1.05
89a -7.2223 106a 0.8189 36.24
89a -7.2223 108a 0.9064 9.15
92a -7.0014 101a 0.4893 1.08
92a -7.0014 105a 0.7849 16.02
92a -7.0014 106a 0.8189 5.54
92a -7.0014 108a 0.9064 10.02
92a -7.0014 109a 1.1195 4.8

96 singlet∆E (eV): 7.55Osc. strength : 5.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 94a -1.9624 2.17
79a -10.3964 93a -2.1718 6.47
79a -10.3964 94a -1.9624 8.5
80a -10.3426 93a -2.1718 2.48
80a -10.3426 94a -1.9624 40.91
89a -7.2223 103a 0.6336 2.22
89a -7.2223 105a 0.7849 2.88
89a -7.2223 106a 0.8189 1.03
89a -7.2223 107a 0.9004 1.38
89a -7.2223 108a 0.9064 10.88

97 singlet∆E (eV): 7.55Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 94a -1.9624 1.06
79a -10.3964 93a -2.1718 2.11
79a -10.3964 94a -1.9624 2.92
80a -10.3426 93a -2.1718 1.36
80a -10.3426 94a -1.9624 19.83
89a -7.2223 101a 0.4893 1.12
89a -7.2223 103a 0.6336 4.15
89a -7.2223 105a 0.7849 2.71
89a -7.2223 106a 0.8189 7
89a -7.2223 107a 0.9004 3.51

98 singlet∆E (eV): 7.57Osc. strength : 9.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 108a 0.9064 1.32
90a -7.1208 105a 0.7849 5.08
90a -7.1208 106a 0.8189 6.23
90a -7.1208 108a 0.9064 2.77
91a -7.1043 101a 0.4893 1.2
91a -7.1043 104a 0.7043 2.88
91a -7.1043 105a 0.7849 17.95
91a -7.1043 106a 0.8189 32.68
91a -7.1043 107a 0.9004 1.45
91a -7.1043 108a 0.9064 7.02

99 singlet∆E (eV): 7.57Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 102a 0.5462 4.33
89a -7.2223 103a 0.6336 4.72
89a -7.2223 106a 0.8189 4.49
89a -7.2223 107a 0.9004 5.63
89a -7.2223 108a 0.9064 1.09
89a -7.2223 109a 1.1195 1.08
90a -7.1208 105a 0.7849 1.39
90a -7.1208 106a 0.8189 1.92
91a -7.1043 105a 0.7849 3.5
91a -7.1043 106a 0.8189 6.13

100 singlet∆E (eV): 7.58Osc. strength : 8.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 106a 0.8189 1.23
90a -7.1208 103a 0.6336 4.62
90a -7.1208 104a 0.7043 2.07
90a -7.1208 105a 0.7849 21.04
90a -7.1208 106a 0.8189 32.12
90a -7.1208 108a 0.9064 13.68
91a -7.1043 103a 0.6336 1.1
91a -7.1043 105a 0.7849 5.75
91a -7.1043 106a 0.8189 6.58
91a -7.1043 108a 0.9064 3.61

101 singlet∆E (eV): 7.63Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 93a -2.1718 1.48
79a -10.3964 93a -2.1718 2.88
79a -10.3964 94a -1.9624 59.55
80a -10.3426 94a -1.9624 8.63
87a -8.5802 97a -0.3318 1.89
88a -8.4617 98a -0.0917 11.66
92a -7.0014 110a 1.2840 1.26

102 singlet∆E (eV): 7.66Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 93a -2.1718 1.7
79a -10.3964 94a -1.9624 9.38
87a -8.5802 97a -0.3318 4.66
88a -8.4617 98a -0.0917 29.63
89a -7.2223 104a 0.7043 2.86
89a -7.2223 106a 0.8189 1.12
89a -7.2223 109a 1.1195 2.54
90a -7.1208 109a 1.1195 3.14
91a -7.1043 109a 1.1195 1.09
92a -7.0014 110a 1.2840 24.7

103 singlet∆E (eV): 7.67Osc. strength : 6.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 104a 0.7043 1.3
89a -7.2223 109a 1.1195 2.09
90a -7.1208 102a 0.5462 3.21
90a -7.1208 103a 0.6336 2.16
90a -7.1208 107a 0.9004 1.58
90a -7.1208 108a 0.9064 1.27
90a -7.1208 109a 1.1195 33.09
90a -7.1208 110a 1.2840 1.01
90a -7.1208 113a 1.4733 1.42
90a -7.1208 118a 1.9367 2.42

104 singlet∆E (eV): 7.67Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 94a -1.9624 2.39
87a -8.5802 97a -0.3318 4.57
87a -8.5802 98a -0.0917 2.13
88a -8.4617 98a -0.0917 31.63
89a -7.2223 104a 0.7043 4.66
89a -7.2223 106a 0.8189 1.06
89a -7.2223 108a 0.9064 3.53
89a -7.2223 109a 1.1195 5.5
89a -7.2223 110a 1.2840 1
90a -7.1208 109a 1.1195 5.82

105 singlet∆E (eV): 7.70Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 94a -1.9624 1.43
90a -7.1208 104a 0.7043 1.52
90a -7.1208 109a 1.1195 21.03
90a -7.1208 110a 1.2840 3.75
91a -7.1043 103a 0.6336 2.37
91a -7.1043 104a 0.7043 2.5
91a -7.1043 108a 0.9064 2.78
91a -7.1043 109a 1.1195 21.44
91a -7.1043 110a 1.2840 17.73
91a -7.1043 112a 1.4306 1.76

106 singlet∆E (eV): 7.73Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 95a -1.5736 1.1
87a -8.5802 98a -0.0917 6.51
88a -8.4617 98a -0.0917 1.58
89a -7.2223 106a 0.8189 1.42
89a -7.2223 108a 0.9064 3.2
89a -7.2223 109a 1.1195 20.61
89a -7.2223 110a 1.2840 8.47
89a -7.2223 112a 1.4306 2.21
92a -7.0014 110a 1.2840 3.46
92a -7.0014 112a 1.4306 23.41

107 singlet∆E (eV): 7.76Osc. strength : 4.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 98a -0.0917 68
88a -8.4617 97a -0.3318 3.68
88a -8.4617 98a -0.0917 1.47
88a -8.4617 100a 0.1994 2.05
88a -8.4617 103a 0.6336 1.29
89a -7.2223 109a 1.1195 1.27
89a -7.2223 110a 1.2840 1.69
92a -7.0014 111a 1.3478 1.56
92a -7.0014 112a 1.4306 4.3
92a -7.0014 116a 1.7018 1.21

108 singlet∆E (eV): 7.77Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 93a -2.1718 2.14
79a -10.3964 95a -1.5736 2.27
79a -10.3964 96a -1.4999 1.58
80a -10.3426 96a -1.4999 1.43
81a -10.1862 95a -1.5736 5.19
81a -10.1862 96a -1.4999 2.36
88a -8.4617 99a 0.1566 1
89a -7.2223 108a 0.9064 1.12
89a -7.2223 109a 1.1195 29.12
89a -7.2223 110a 1.2840 3.96

109 singlet∆E (eV): 7.78Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 93a -2.1718 1.24
81a -10.1862 95a -1.5736 1.27
87a -8.5802 98a -0.0917 2.38
89a -7.2223 108a 0.9064 7.49
89a -7.2223 109a 1.1195 16.27
89a -7.2223 114a 1.5752 1.35
92a -7.0014 109a 1.1195 2.53
92a -7.0014 110a 1.2840 4.47
92a -7.0014 111a 1.3478 21.61
92a -7.0014 112a 1.4306 8.66

110 singlet∆E (eV): 7.79Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 110a 1.2840 1.15
90a -7.1208 106a 0.8189 1.1
90a -7.1208 108a 0.9064 6.69
90a -7.1208 109a 1.1195 1.35
90a -7.1208 110a 1.2840 18
90a -7.1208 112a 1.4306 22.98
90a -7.1208 114a 1.5752 1.24
90a -7.1208 116a 1.7018 7.02
90a -7.1208 117a 1.7676 1.19
90a -7.1208 120a 2.0074 2.31

111 singlet∆E (eV): 7.80Osc. strength : 5.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 93a -2.1718 2.5
90a -7.1208 109a 1.1195 7.92
90a -7.1208 110a 1.2840 10.62
90a -7.1208 115a 1.6531 1.28
91a -7.1043 108a 0.9064 2.05
91a -7.1043 109a 1.1195 28.61
91a -7.1043 110a 1.2840 18.97
91a -7.1043 112a 1.4306 1.31
91a -7.1043 113a 1.4733 1.6
91a -7.1043 114a 1.5752 1.29

112 singlet∆E (eV): 7.81Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 93a -2.1718 11.17
79a -10.3964 95a -1.5736 3.3
80a -10.3426 96a -1.4999 1.65
81a -10.1862 96a -1.4999 1.45
88a -8.4617 99a 0.1566 4.49
89a -7.2223 105a 0.7849 2.22
89a -7.2223 111a 1.3478 2.27
92a -7.0014 110a 1.2840 3.11
92a -7.0014 111a 1.3478 21.79
92a -7.0014 112a 1.4306 3.92

113 singlet∆E (eV): 7.81Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 93a -2.1718 10.56
77a -10.8874 94a -1.9624 1.32
78a -10.6691 93a -2.1718 62.87
78a -10.6691 94a -1.9624 1.36
79a -10.3964 94a -1.9624 1.66
80a -10.3426 93a -2.1718 1.44
80a -10.3426 95a -1.5736 1.16
92a -7.0014 111a 1.3478 5.53

114 singlet∆E (eV): 7.82Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 96a -1.4999 2
80a -10.3426 95a -1.5736 7.04
81a -10.1862 95a -1.5736 43.49
81a -10.1862 96a -1.4999 2.63
89a -7.2223 107a 0.9004 2.18
89a -7.2223 108a 0.9064 1.86
89a -7.2223 109a 1.1195 1.08
91a -7.1043 109a 1.1195 1.35
91a -7.1043 110a 1.2840 1.02
92a -7.0014 110a 1.2840 3.52

115 singlet∆E (eV): 7.84Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 107a 0.9004 2.66
90a -7.1208 111a 1.3478 1.63
90a -7.1208 113a 1.4733 7.14
90a -7.1208 123a 2.2832 1.25
91a -7.1043 107a 0.9004 6.05
91a -7.1043 108a 0.9064 3.65
91a -7.1043 109a 1.1195 2.23
91a -7.1043 111a 1.3478 2.02
91a -7.1043 112a 1.4306 3.07
91a -7.1043 113a 1.4733 43.82

116 singlet∆E (eV): 7.84Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1208 105a 0.7849 3.44
90a -7.1208 107a 0.9004 3.4
90a -7.1208 108a 0.9064 4.05
90a -7.1208 110a 1.2840 1.07
90a -7.1208 111a 1.3478 20.33
90a -7.1208 112a 1.4306 3.61
90a -7.1208 113a 1.4733 9.72
90a -7.1208 116a 1.7018 20.11
90a -7.1208 123a 2.2832 2.96
91a -7.1043 105a 0.7849 1.04

117 singlet∆E (eV): 7.86Osc. strength : 9.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 93a -2.1718 15.07
81a -10.1862 95a -1.5736 9.45
86a -9.0293 97a -0.3318 1.95
89a -7.2223 107a 0.9004 2.06
89a -7.2223 110a 1.2840 2.02
91a -7.1043 111a 1.3478 1.73
91a -7.1043 114a 1.5752 2.33
91a -7.1043 115a 1.6531 4.84
92a -7.0014 113a 1.4733 7.61
92a -7.0014 114a 1.5752 14.67

118 singlet∆E (eV): 7.87Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 93a -2.1718 5.98
79a -10.3964 95a -1.5736 1.68
80a -10.3426 95a -1.5736 1.44
81a -10.1862 95a -1.5736 1.59
86a -9.0293 97a -0.3318 11.84
87a -8.5802 97a -0.3318 1.77
87a -8.5802 98a -0.0917 1.24
87a -8.5802 99a 0.1566 5.42
87a -8.5802 100a 0.1994 3.58
87a -8.5802 101a 0.4893 1.46

119 singlet∆E (eV): 7.87Osc. strength : 7.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 93a -2.1718 16.42
78a -10.6691 93a -2.1718 2.02
78a -10.6691 94a -1.9624 1.11
79a -10.3964 95a -1.5736 5.87
80a -10.3426 95a -1.5736 4.59
80a -10.3426 96a -1.4999 1.38
81a -10.1862 96a -1.4999 1.31
87a -8.5802 97a -0.3318 1
87a -8.5802 99a 0.1566 1.74
88a -8.4617 99a 0.1566 17.67

120 singlet∆E (eV): 7.88Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 1.38
77a -10.8874 93a -2.1718 19.71
77a -10.8874 94a -1.9624 4.77
78a -10.6691 93a -2.1718 2.39
78a -10.6691 94a -1.9624 1.75
79a -10.3964 93a -2.1718 1.14
79a -10.3964 95a -1.5736 4.72
80a -10.3426 95a -1.5736 1.48
86a -9.0293 97a -0.3318 3.77
89a -7.2223 110a 1.2840 6.51

121 singlet∆E (eV): 7.89Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 93a -2.1718 6.04
77a -10.8874 94a -1.9624 1.19
78a -10.6691 94a -1.9624 1.11
79a -10.3964 95a -1.5736 2.74
79a -10.3964 96a -1.4999 2.09
80a -10.3426 95a -1.5736 5.23
81a -10.1862 95a -1.5736 11.45
86a -9.0293 97a -0.3318 9.19
87a -8.5802 99a 0.1566 1.83
88a -8.4617 100a 0.1994 5.14

122 singlet∆E (eV): 7.91Osc. strength : 9.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 94a -1.9624 3.02
78a -10.6691 93a -2.1718 1.4
80a -10.3426 95a -1.5736 2.1
81a -10.1862 95a -1.5736 4.13
85a -9.0722 97a -0.3318 3.4
86a -9.0293 97a -0.3318 34.77
86a -9.0293 98a -0.0917 1.03
86a -9.0293 100a 0.1994 1.46
87a -8.5802 99a 0.1566 4.75
88a -8.4617 99a 0.1566 7.68

123 singlet∆E (eV): 7.91Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 96a -1.4999 3.59
80a -10.3426 95a -1.5736 2.1
81a -10.1862 95a -1.5736 6.25
81a -10.1862 96a -1.4999 2.1
85a -9.0722 97a -0.3318 14.44
86a -9.0293 97a -0.3318 5.82
87a -8.5802 98a -0.0917 2.34
87a -8.5802 99a 0.1566 6.24
87a -8.5802 100a 0.1994 2.24
88a -8.4617 100a 0.1994 15.25

124 singlet∆E (eV): 7.92Osc. strength : 8.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0293 97a -0.3318 3.28
90a -7.1208 107a 0.9004 2.05
90a -7.1208 108a 0.9064 3.81
90a -7.1208 110a 1.2840 6.51
90a -7.1208 111a 1.3478 24.36
90a -7.1208 112a 1.4306 5.11
90a -7.1208 113a 1.4733 15.64
90a -7.1208 115a 1.6531 1.62
90a -7.1208 116a 1.7018 2.16
90a -7.1208 117a 1.7676 2.07

125 singlet∆E (eV): 7.94Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 96a -1.4999 1.67
80a -10.3426 95a -1.5736 1.38
80a -10.3426 96a -1.4999 1.04
81a -10.1862 95a -1.5736 3.58
81a -10.1862 96a -1.4999 13.74
85a -9.0722 97a -0.3318 18.67
87a -8.5802 99a 0.1566 2.46
88a -8.4617 100a 0.1994 5.92
89a -7.2223 110a 1.2840 7.19
89a -7.2223 111a 1.3478 4.31

126 singlet∆E (eV): 7.95Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 94a -1.9624 1.84
78a -10.6691 94a -1.9624 1.26
79a -10.3964 95a -1.5736 2.33
81a -10.1862 96a -1.4999 14.99
87a -8.5802 99a 0.1566 1.84
89a -7.2223 110a 1.2840 23.7
89a -7.2223 111a 1.3478 4.03
89a -7.2223 112a 1.4306 9.35
89a -7.2223 113a 1.4733 3.71
89a -7.2223 116a 1.7018 1.08

127 singlet∆E (eV): 7.96Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 94a -1.9624 2.97
81a -10.1862 95a -1.5736 1.33
81a -10.1862 96a -1.4999 19.49
84a -9.2327 97a -0.3318 5.09
85a -9.0722 97a -0.3318 26.71
85a -9.0722 100a 0.1994 1.34
86a -9.0293 97a -0.3318 2.05
87a -8.5802 99a 0.1566 3.73
88a -8.4617 99a 0.1566 4.37
88a -8.4617 100a 0.1994 2.95

128 singlet∆E (eV): 7.96Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 94a -1.9624 1.76
78a -10.6691 94a -1.9624 1.33
81a -10.1862 95a -1.5736 1.01
81a -10.1862 96a -1.4999 7.45
85a -9.0722 97a -0.3318 15.04
86a -9.0293 97a -0.3318 1.55
87a -8.5802 99a 0.1566 3.94
88a -8.4617 99a 0.1566 2.37
88a -8.4617 100a 0.1994 4.58
89a -7.2223 110a 1.2840 1.91

129 singlet∆E (eV): 7.98Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 94a -1.9624 1.51
78a -10.6691 94a -1.9624 13.34
79a -10.3964 95a -1.5736 2.46
79a -10.3964 96a -1.4999 2.97
80a -10.3426 95a -1.5736 1.62
81a -10.1862 96a -1.4999 12.34
89a -7.2223 111a 1.3478 8.51
89a -7.2223 112a 1.4306 1.67
90a -7.1208 111a 1.3478 1.23
90a -7.1208 112a 1.4306 1.67

130 singlet∆E (eV): 7.98Osc. strength : 2.96E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.2223 110a 1.2840 1.11
90a -7.1208 110a 1.2840 27.85
90a -7.1208 112a 1.4306 2.41
90a -7.1208 114a 1.5752 8.13
90a -7.1208 116a 1.7018 10.39
90a -7.1208 117a 1.7676 8.19
90a -7.1208 120a 2.0074 1.92
90a -7.1208 121a 2.1073 1.49
91a -7.1043 110a 1.2840 3.53
91a -7.1043 112a 1.4306 2.52

131 singlet∆E (eV): 7.99Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 94a -1.9624 1.1
78a -10.6691 94a -1.9624 8.82
79a -10.3964 96a -1.4999 1.11
81a -10.1862 96a -1.4999 5.81
87a -8.5802 99a 0.1566 2.08
89a -7.2223 110a 1.2840 3.55
89a -7.2223 113a 1.4733 1.84
90a -7.1208 111a 1.3478 4.26
90a -7.1208 114a 1.5752 1.43
91a -7.1043 108a 0.9064 1.13

132 singlet∆E (eV): 8.00Osc. strength : 6.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 94a -1.9624 3.09
77a -10.8874 94a -1.9624 24.69
78a -10.6691 93a -2.1718 2.12
78a -10.6691 94a -1.9624 37.51
80a -10.3426 94a -1.9624 2.69
89a -7.2223 111a 1.3478 1.65
89a -7.2223 113a 1.4733 1.63
89a -7.2223 114a 1.5752 1.53
92a -7.0014 113a 1.4733 2.01
92a -7.0014 114a 1.5752 1.73

133 singlet∆E (eV): 8.01Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 94a -1.9624 5
78a -10.6691 94a -1.9624 1.25
81a -10.1862 96a -1.4999 1.03
87a -8.5802 99a 0.1566 6.21
89a -7.2223 111a 1.3478 20.46
89a -7.2223 112a 1.4306 1.21
89a -7.2223 113a 1.4733 2.52
90a -7.1208 109a 1.1195 1.3
90a -7.1208 110a 1.2840 2.07
90a -7.1208 111a 1.3478 1.37

134 singlet∆E (eV): 8.02Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 94a -1.9624 5.81
79a -10.3964 95a -1.5736 2.38
79a -10.3964 96a -1.4999 1.23
80a -10.3426 95a -1.5736 2.84
81a -10.1862 96a -1.4999 3.3
83a -9.3067 97a -0.3318 2.2
84a -9.2327 97a -0.3318 39.89
84a -9.2327 99a 0.1566 2.39
86a -9.0293 98a -0.0917 1.48
86a -9.0293 99a 0.1566 1.04

135 singlet∆E (eV): 8.03Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 1.72
77a -10.8874 94a -1.9624 4.29
78a -10.6691 94a -1.9624 4.19
79a -10.3964 95a -1.5736 1.89
79a -10.3964 96a -1.4999 2.61
80a -10.3426 95a -1.5736 6.08
80a -10.3426 96a -1.4999 1.51
81a -10.1862 96a -1.4999 1.52
84a -9.2327 97a -0.3318 14.6
86a -9.0293 97a -0.3318 2.29

136 singlet∆E (eV): 8.03Osc. strength : 9.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.2327 97a -0.3318 5.77
85a -9.0722 97a -0.3318 1.2
87a -8.5802 98a -0.0917 1.96
87a -8.5802 99a 0.1566 21.23
87a -8.5802 100a 0.1994 3.96
87a -8.5802 102a 0.5462 2.29
88a -8.4617 99a 0.1566 1.58
88a -8.4617 100a 0.1994 34.45
88a -8.4617 101a 0.4893 1.1
88a -8.4617 102a 0.5462 2.4

137 singlet∆E (eV): 8.04Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 99a 0.1566 1.69
89a -7.2223 113a 1.4733 2.1
90a -7.1208 111a 1.3478 7.69
90a -7.1208 112a 1.4306 7.76
91a -7.1043 111a 1.3478 26.81
91a -7.1043 112a 1.4306 32.35
91a -7.1043 116a 1.7018 1.7
91a -7.1043 117a 1.7676 2.76
91a -7.1043 118a 1.9367 1.01

138 singlet∆E (eV): 8.05Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 94a -1.9624 9.15
78a -10.6691 94a -1.9624 1.81
79a -10.3964 95a -1.5736 2.51
80a -10.3426 96a -1.4999 1.65
81a -10.1862 96a -1.4999 1.66
84a -9.2327 97a -0.3318 1.31
86a -9.0293 97a -0.3318 1.02
87a -8.5802 100a 0.1994 9.71
88a -8.4617 99a 0.1566 2.48
88a -8.4617 100a 0.1994 2.16

139 singlet∆E (eV): 8.07Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 94a -1.9624 1.8
77a -10.8874 94a -1.9624 8.42
78a -10.6691 94a -1.9624 2.77
79a -10.3964 95a -1.5736 6.58
79a -10.3964 96a -1.4999 1.83
80a -10.3426 95a -1.5736 6.25
80a -10.3426 96a -1.4999 4.44
87a -8.5802 100a 0.1994 4.73
89a -7.2223 111a 1.3478 3.42
89a -7.2223 112a 1.4306 3.92

140 singlet∆E (eV): 8.08Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 1.66
77a -10.8874 94a -1.9624 2.3
80a -10.3426 95a -1.5736 2.87
83a -9.3067 97a -0.3318 1.23
86a -9.0293 97a -0.3318 1.38
87a -8.5802 99a 0.1566 2
87a -8.5802 100a 0.1994 33.46
87a -8.5802 105a 0.7849 1.42
88a -8.4617 99a 0.1566 2.22
88a -8.4617 102a 0.5462 2.68

141 singlet∆E (eV): 8.09Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 95a -1.5736 1.97
79a -10.3964 96a -1.4999 1.8
80a -10.3426 95a -1.5736 2.1
80a -10.3426 96a -1.4999 9.54
87a -8.5802 100a 0.1994 1.86
89a -7.2223 110a 1.2840 2.07
89a -7.2223 112a 1.4306 2.25
89a -7.2223 113a 1.4733 1.38
89a -7.2223 114a 1.5752 2.13
89a -7.2223 115a 1.6531 2.61

142 singlet∆E (eV): 8.10Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 1.27
79a -10.3964 96a -1.4999 5.89
80a -10.3426 95a -1.5736 15.92
80a -10.3426 96a -1.4999 3.15
89a -7.2223 111a 1.3478 1.93
89a -7.2223 112a 1.4306 13.55
89a -7.2223 113a 1.4733 11.49
89a -7.2223 116a 1.7018 7.73
90a -7.1208 113a 1.4733 5.5
90a -7.1208 115a 1.6531 1.44

143 singlet∆E (eV): 8.11Osc. strength : 9.15E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 2.5
79a -10.3964 95a -1.5736 1.31
80a -10.3426 96a -1.4999 1.2
89a -7.2223 111a 1.3478 1.85
89a -7.2223 112a 1.4306 1.64
89a -7.2223 114a 1.5752 1.73
89a -7.2223 116a 1.7018 1.23
90a -7.1208 110a 1.2840 2.11
90a -7.1208 111a 1.3478 1.81
90a -7.1208 112a 1.4306 1.21

144 singlet∆E (eV): 8.13Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 1.11
89a -7.2223 114a 1.5752 1.51
90a -7.1208 110a 1.2840 3.03
90a -7.1208 111a 1.3478 5.51
90a -7.1208 112a 1.4306 9.74
90a -7.1208 113a 1.4733 2.48
90a -7.1208 114a 1.5752 15.11
90a -7.1208 115a 1.6531 3
90a -7.1208 116a 1.7018 4.47
90a -7.1208 117a 1.7676 6.44

145 singlet∆E (eV): 8.13Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 34.72
76a -11.2090 94a -1.9624 1.46
77a -10.8874 93a -2.1718 2.91
77a -10.8874 94a -1.9624 1.19
79a -10.3964 95a -1.5736 4.11
89a -7.2223 113a 1.4733 1.43
89a -7.2223 115a 1.6531 1.63
90a -7.1208 110a 1.2840 4.86
90a -7.1208 112a 1.4306 1.99
90a -7.1208 114a 1.5752 1.98

146 singlet∆E (eV): 8.14Osc. strength : 8.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 23.23
77a -10.8874 94a -1.9624 2.01
78a -10.6691 94a -1.9624 1.31
79a -10.3964 93a -2.1718 1.27
79a -10.3964 95a -1.5736 18.61
79a -10.3964 96a -1.4999 6.71
80a -10.3426 95a -1.5736 6.34
89a -7.2223 114a 1.5752 1.77
89a -7.2223 115a 1.6531 4.25
90a -7.1208 116a 1.7018 1.12

147 singlet∆E (eV): 8.14Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 12.56
76a -11.2090 94a -1.9624 1.77
77a -10.8874 93a -2.1718 2.13
77a -10.8874 94a -1.9624 2.49
79a -10.3964 95a -1.5736 2.36
87a -8.5802 100a 0.1994 1.54
89a -7.2223 110a 1.2840 1.44
89a -7.2223 112a 1.4306 1.71
89a -7.2223 114a 1.5752 12.02
89a -7.2223 115a 1.6531 1.85

148 singlet∆E (eV): 8.17Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 93a -2.1718 1.23
79a -10.3964 95a -1.5736 3.53
79a -10.3964 96a -1.4999 5.79
80a -10.3426 95a -1.5736 1.86
80a -10.3426 96a -1.4999 32.04
83a -9.3067 97a -0.3318 3.04
85a -9.0722 98a -0.0917 1.53
88a -8.4617 102a 0.5462 1.42
89a -7.2223 112a 1.4306 1.94
89a -7.2223 114a 1.5752 5.45

149 singlet∆E (eV): 8.18Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 97a -0.3318 1.47
83a -9.3067 97a -0.3318 23.6
83a -9.3067 98a -0.0917 1.41
83a -9.3067 100a 0.1994 2.89
84a -9.2327 97a -0.3318 3.85
86a -9.0293 98a -0.0917 14.74
87a -8.5802 102a 0.5462 4.51
88a -8.4617 100a 0.1994 2.52
88a -8.4617 102a 0.5462 8.86
88a -8.4617 103a 0.6336 4.28

150 singlet∆E (eV): 8.19Osc. strength : 9.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 93a -2.1718 1.48
79a -10.3964 95a -1.5736 2.82
79a -10.3964 96a -1.4999 5.51
80a -10.3426 95a -1.5736 2.27
80a -10.3426 96a -1.4999 1.37
83a -9.3067 97a -0.3318 3.3
89a -7.2223 112a 1.4306 3.52
89a -7.2223 113a 1.4733 2.95
90a -7.1208 113a 1.4733 1.22
90a -7.1208 114a 1.5752 4.61

151 singlet∆E (eV): 8.20Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 97a -0.3318 16.66
83a -9.3067 100a 0.1994 1.04
86a -9.0293 97a -0.3318 1.95
86a -9.0293 98a -0.0917 41.13
86a -9.0293 99a 0.1566 1.37
86a -9.0293 102a 0.5462 2.09
87a -8.5802 103a 0.6336 1.68
88a -8.4617 103a 0.6336 2.65
90a -7.1208 112a 1.4306 2.13
90a -7.1208 113a 1.4733 1.08

152 singlet∆E (eV): 8.20Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3426 96a -1.4999 2.08
83a -9.3067 97a -0.3318 6.68
89a -7.2223 112a 1.4306 2.85
89a -7.2223 113a 1.4733 1.86
89a -7.2223 116a 1.7018 1.32
89a -7.2223 117a 1.7676 1.85
90a -7.1208 111a 1.3478 3.13
90a -7.1208 112a 1.4306 8.07
90a -7.1208 113a 1.4733 3.38
90a -7.1208 114a 1.5752 4.73

153 singlet∆E (eV): 8.21Osc. strength : 6.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 93a -2.1718 1.78
76a -11.2090 94a -1.9624 3.21
78a -10.6691 94a -1.9624 1.31
79a -10.3964 95a -1.5736 2.18
79a -10.3964 96a -1.4999 14.75
80a -10.3426 95a -1.5736 4.45
80a -10.3426 96a -1.4999 12.76
83a -9.3067 97a -0.3318 1.41
89a -7.2223 112a 1.4306 2.65
89a -7.2223 113a 1.4733 5.68

154 singlet∆E (eV): 8.22Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 95a -1.5736 1.32
79a -10.3964 96a -1.4999 2.43
82a -9.4469 97a -0.3318 4.83
85a -9.0722 98a -0.0917 2.4
85a -9.0722 99a 0.1566 1.03
86a -9.0293 98a -0.0917 11.14
88a -8.4617 100a 0.1994 1.31
88a -8.4617 102a 0.5462 2.17
88a -8.4617 103a 0.6336 4.67
88a -8.4617 105a 0.7849 1.01

155 singlet∆E (eV): 8.25Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 94a -1.9624 3.38
79a -10.3964 96a -1.4999 1.75
82a -9.4469 97a -0.3318 4.82
85a -9.0722 98a -0.0917 39.7
85a -9.0722 102a 0.5462 1.61
86a -9.0293 98a -0.0917 1.99
88a -8.4617 103a 0.6336 4.21
88a -8.4617 107a 0.9004 1.72
89a -7.2223 112a 1.4306 1.28
89a -7.2223 113a 1.4733 2.5

156 singlet∆E (eV): 8.25Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 97a -0.3318 7.26
83a -9.3067 97a -0.3318 4.35
84a -9.2327 97a -0.3318 1.05
85a -9.0722 98a -0.0917 14.9
86a -9.0293 98a -0.0917 3.16
86a -9.0293 99a 0.1566 1.52
88a -8.4617 102a 0.5462 2.31
88a -8.4617 103a 0.6336 4.41
88a -8.4617 107a 0.9004 1.53
89a -7.2223 112a 1.4306 1.33

157 singlet∆E (eV): 8.26Osc. strength : 8.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 97a -0.3318 4.8
85a -9.0722 98a -0.0917 3.66
86a -9.0293 98a -0.0917 2.5
87a -8.5802 100a 0.1994 2.11
88a -8.4617 100a 0.1994 1.14
88a -8.4617 102a 0.5462 4.19
88a -8.4617 103a 0.6336 4.2
88a -8.4617 107a 0.9004 1.37
89a -7.2223 114a 1.5752 1.81
90a -7.1208 116a 1.7018 7.04

158 singlet∆E (eV): 8.27Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 94a -1.9624 2.72
82a -9.4469 97a -0.3318 36.14
82a -9.4469 100a 0.1994 2.48
85a -9.0722 97a -0.3318 1.11
85a -9.0722 98a -0.0917 14.96
85a -9.0722 99a 0.1566 10.56
85a -9.0722 100a 0.1994 1.56
86a -9.0293 98a -0.0917 3.15
86a -9.0293 99a 0.1566 4.16
86a -9.0293 100a 0.1994 1.01

159 singlet∆E (eV): 8.28Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 93a -2.1718 3.41
74a -11.5979 94a -1.9624 1.2
75a -11.5805 93a -2.1718 2.14
76a -11.2090 94a -1.9624 6.97
79a -10.3964 96a -1.4999 1
82a -9.4469 97a -0.3318 2.28
85a -9.0722 98a -0.0917 3.32
87a -8.5802 100a 0.1994 1.77
88a -8.4617 101a 0.4893 2.68
89a -7.2223 112a 1.4306 1.51

160 singlet∆E (eV): 8.30Osc. strength : 3.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 93a -2.1718 2.49
75a -11.5805 93a -2.1718 1.02
75a -11.5805 96a -1.4999 1.1
83a -9.3067 97a -0.3318 4.52
85a -9.0722 98a -0.0917 1.73
87a -8.5802 99a 0.1566 2.74
87a -8.5802 100a 0.1994 4.1
87a -8.5802 101a 0.4893 2.81
87a -8.5802 102a 0.5462 1.02
87a -8.5802 103a 0.6336 7.09

161 singlet∆E (eV): 8.30Osc. strength : 7.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 93a -2.1718 4.75
74a -11.5979 94a -1.9624 3.62
75a -11.5805 93a -2.1718 9.49
76a -11.2090 94a -1.9624 12.55
77a -10.8874 94a -1.9624 2.4
79a -10.3964 96a -1.4999 2.08
80a -10.3426 96a -1.4999 2.35
88a -8.4617 103a 0.6336 3.25
89a -7.2223 114a 1.5752 5.55
89a -7.2223 115a 1.6531 2.87

162 singlet∆E (eV): 8.30Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 93a -2.1718 1.17
74a -11.5979 94a -1.9624 1.66
75a -11.5805 93a -2.1718 4.54
76a -11.2090 94a -1.9624 15.3
77a -10.8874 94a -1.9624 2.34
80a -10.3426 96a -1.4999 1.34
87a -8.5802 100a 0.1994 1.89
87a -8.5802 102a 0.5462 1.67
88a -8.4617 101a 0.4893 1.89
88a -8.4617 102a 0.5462 3.94

163 singlet∆E (eV): 8.31Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.3964 96a -1.4999 1
87a -8.5802 99a 0.1566 5.2
88a -8.4617 100a 0.1994 1.23
88a -8.4617 101a 0.4893 37.72
88a -8.4617 103a 0.6336 2.33
88a -8.4617 108a 0.9064 1.17
89a -7.2223 114a 1.5752 1.97
89a -7.2223 115a 1.6531 1.33
89a -7.2223 116a 1.7018 4.5
89a -7.2223 117a 1.7676 1.01

164 singlet∆E (eV): 8.33Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 94a -1.9624 1.05
83a -9.3067 97a -0.3318 1.81
87a -8.5802 100a 0.1994 1.5
87a -8.5802 102a 0.5462 1.7
87a -8.5802 103a 0.6336 1.1
88a -8.4617 102a 0.5462 4.38
89a -7.2223 114a 1.5752 2.57
89a -7.2223 115a 1.6531 9.98
89a -7.2223 116a 1.7018 1.45
89a -7.2223 117a 1.7676 9.33

165 singlet∆E (eV): 8.34Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 93a -2.1718 11.32
74a -11.5979 94a -1.9624 3.02
74a -11.5979 96a -1.4999 1.48
75a -11.5805 93a -2.1718 30.92
75a -11.5805 94a -1.9624 12.71
75a -11.5805 96a -1.4999 3.87
76a -11.2090 94a -1.9624 5.09
77a -10.8874 94a -1.9624 1.09
87a -8.5802 103a 0.6336 1.02
88a -8.4617 103a 0.6336 2.27

166 singlet∆E (eV): 8.34Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5805 93a -2.1718 1.55
88a -8.4617 101a 0.4893 2.49
88a -8.4617 102a 0.5462 1.72
89a -7.2223 116a 1.7018 3.1
89a -7.2223 118a 1.9367 1.1
90a -7.1208 114a 1.5752 17.29
90a -7.1208 115a 1.6531 20.59
90a -7.1208 117a 1.7676 14.46
90a -7.1208 120a 2.0074 1.16
91a -7.1043 114a 1.5752 3.8

167 singlet∆E (eV): 8.36Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 93a -2.1718 22.46
74a -11.5979 94a -1.9624 4.69
74a -11.5979 95a -1.5736 2.1
74a -11.5979 96a -1.4999 1.91
75a -11.5805 93a -2.1718 6.98
75a -11.5805 94a -1.9624 2.91
75a -11.5805 96a -1.4999 1.02
76a -11.2090 93a -2.1718 1.16
76a -11.2090 94a -1.9624 17.89
77a -10.8874 94a -1.9624 1.79

168 singlet∆E (eV): 8.36Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 93a -2.1718 7.92
75a -11.5805 94a -1.9624 2.58
76a -11.2090 94a -1.9624 6.9
79a -10.3964 95a -1.5736 1.39
88a -8.4617 101a 0.4893 4.07
89a -7.2223 114a 1.5752 1.36
89a -7.2223 115a 1.6531 2.52
89a -7.2223 116a 1.7018 5.45
89a -7.2223 117a 1.7676 8.57
90a -7.1208 118a 1.9367 13.07

169 singlet∆E (eV): 8.38Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5805 93a -2.1718 1.06
77a -10.8874 95a -1.5736 1.21
78a -10.6691 95a -1.5736 1.04
79a -10.3964 96a -1.4999 1.17
87a -8.5802 101a 0.4893 1.73
88a -8.4617 102a 0.5462 1.89
89a -7.2223 114a 1.5752 1.19
89a -7.2223 117a 1.7676 10.96
89a -7.2223 118a 1.9367 4.73
90a -7.1208 115a 1.6531 1.42

170 singlet∆E (eV): 8.39Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.2327 98a -0.0917 5.05
87a -8.5802 101a 0.4893 5.34
88a -8.4617 101a 0.4893 8.13
89a -7.2223 117a 1.7676 13.71
90a -7.1208 117a 1.7676 3.26
91a -7.1043 115a 1.6531 1.52
91a -7.1043 117a 1.7676 1.03
91a -7.1043 118a 1.9367 6.5
91a -7.1043 121a 2.1073 1.15
91a -7.1043 122a 2.1772 2.01

171 singlet∆E (eV): 8.40Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 97a -0.3318 2.12
84a -9.2327 98a -0.0917 36.49
86a -9.0293 99a 0.1566 2.01
87a -8.5802 101a 0.4893 23.5
87a -8.5802 103a 0.6336 1.41
88a -8.4617 99a 0.1566 1.49
89a -7.2223 118a 1.9367 1.26
91a -7.1043 118a 1.9367 1.41
91a -7.1043 122a 2.1772 1.64
92a -7.0014 120a 2.0074 1.2

172 singlet∆E (eV): 8.40Osc. strength : 4.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.2327 98a -0.0917 18.61
86a -9.0293 97a -0.3318 1.2
86a -9.0293 100a 0.1994 4.6
87a -8.5802 101a 0.4893 28.14
87a -8.5802 102a 0.5462 1.11
87a -8.5802 103a 0.6336 3.29
87a -8.5802 105a 0.7849 1.88
87a -8.5802 108a 0.9064 1.17
88a -8.4617 99a 0.1566 1.61
88a -8.4617 102a 0.5462 3.66

173 singlet∆E (eV): 8.42Osc. strength : 5.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 95a -1.5736 1.71
78a -10.6691 95a -1.5736 4.08
84a -9.2327 98a -0.0917 3.27
87a -8.5802 101a 0.4893 2.51
87a -8.5802 102a 0.5462 3.55
88a -8.4617 102a 0.5462 1.46
88a -8.4617 103a 0.6336 1.8
88a -8.4617 104a 0.7043 1.51
89a -7.2223 112a 1.4306 1.52
89a -7.2223 117a 1.7676 4.92

174 singlet∆E (eV): 8.42Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 95a -1.5736 1.54
79a -10.3964 96a -1.4999 2.4
84a -9.2327 98a -0.0917 15.19
86a -9.0293 100a 0.1994 2.46
88a -8.4617 104a 0.7043 1.09
89a -7.2223 118a 1.9367 1.17
91a -7.1043 115a 1.6531 1.74
91a -7.1043 117a 1.7676 7.79
91a -7.1043 118a 1.9367 7.88
91a -7.1043 119a 1.9642 1.41

175 singlet∆E (eV): 8.43Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0722 100a 0.1994 1.97
86a -9.0293 100a 0.1994 4.53
87a -8.5802 101a 0.4893 1.12
87a -8.5802 102a 0.5462 25.01
87a -8.5802 104a 0.7043 1.05
87a -8.5802 106a 0.8189 2.65
87a -8.5802 108a 0.9064 1.03
88a -8.4617 100a 0.1994 1.15
88a -8.4617 102a 0.5462 21.54
88a -8.4617 103a 0.6336 1.37

176 singlet∆E (eV): 8.45Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 93a -2.1718 1.03
77a -10.8874 95a -1.5736 7.89
78a -10.6691 95a -1.5736 54.72
78a -10.6691 96a -1.4999 3.73
79a -10.3964 96a -1.4999 2.1
80a -10.3426 95a -1.5736 2.26
87a -8.5802 102a 0.5462 2.14
89a -7.2223 118a 1.9367 2.14
89a -7.2223 122a 2.1772 1.18
91a -7.1043 118a 1.9367 1.44

177 singlet∆E (eV): 8.46Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 98a -0.0917 1.09
84a -9.2327 98a -0.0917 1.76
87a -8.5802 106a 0.8189 1.74
88a -8.4617 103a 0.6336 6.32
88a -8.4617 105a 0.7849 2.66
88a -8.4617 107a 0.9004 1.72
89a -7.2223 117a 1.7676 2.05
90a -7.1208 116a 1.7018 1.08
90a -7.1208 117a 1.7676 2.51
90a -7.1208 119a 1.9642 4.83

178 singlet∆E (eV): 8.47Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 95a -1.5736 2.04
83a -9.3067 98a -0.0917 27.22
83a -9.3067 99a 0.1566 1.91
83a -9.3067 102a 0.5462 1.47
84a -9.2327 98a -0.0917 2.65
85a -9.0722 100a 0.1994 2.15
86a -9.0293 100a 0.1994 15.32
87a -8.5802 101a 0.4893 1.16
87a -8.5802 102a 0.5462 11.9
87a -8.5802 103a 0.6336 4.5

179 singlet∆E (eV): 8.47Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 95a -1.5736 1.42
78a -10.6691 96a -1.4999 1.4
86a -9.0293 99a 0.1566 7.45
87a -8.5802 101a 0.4893 1.63
87a -8.5802 103a 0.6336 5.31
87a -8.5802 105a 0.7849 2.46
87a -8.5802 106a 0.8189 6.17
87a -8.5802 108a 0.9064 1.92
88a -8.4617 100a 0.1994 1.06
88a -8.4617 102a 0.5462 2.74

180 singlet∆E (eV): 8.49Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 98a -0.0917 6.43
84a -9.2327 97a -0.3318 1.53
84a -9.2327 98a -0.0917 1.28
85a -9.0722 99a 0.1566 3.99
85a -9.0722 100a 0.1994 2.58
86a -9.0293 97a -0.3318 2.11
86a -9.0293 100a 0.1994 28.89
86a -9.0293 101a 0.4893 1.23
87a -8.5802 101a 0.4893 8.57
87a -8.5802 102a 0.5462 1.67

181 singlet∆E (eV): 8.50Osc. strength : 8.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 97a -0.3318 1.46
82a -9.4469 98a -0.0917 1.68
83a -9.3067 98a -0.0917 1.14
85a -9.0722 97a -0.3318 1.34
85a -9.0722 100a 0.1994 5.59
85a -9.0722 101a 0.4893 2.03
86a -9.0293 98a -0.0917 1.33
86a -9.0293 99a 0.1566 44.74
86a -9.0293 104a 0.7043 1.72
87a -8.5802 101a 0.4893 2.07

182 singlet∆E (eV): 8.50Osc. strength : 2.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6691 95a -1.5736 1.38
86a -9.0293 99a 0.1566 2.06
89a -7.2223 118a 1.9367 4.73
89a -7.2223 119a 1.9642 7.73
90a -7.1208 112a 1.4306 1.07
90a -7.1208 114a 1.5752 1.22
90a -7.1208 117a 1.7676 4.8
90a -7.1208 119a 1.9642 2.1
90a -7.1208 120a 2.0074 17.46
90a -7.1208 121a 2.1073 3.28

183 singlet∆E (eV): 8.50Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 95a -1.5736 7.26
78a -10.6691 95a -1.5736 4.42
78a -10.6691 96a -1.4999 5.53
83a -9.3067 98a -0.0917 4.39
86a -9.0293 99a 0.1566 3.14
86a -9.0293 100a 0.1994 5.1
87a -8.5802 103a 0.6336 4.17
88a -8.4617 104a 0.7043 2.96
88a -8.4617 106a 0.8189 4.57
89a -7.2223 118a 1.9367 2.87

184 singlet∆E (eV): 8.51Osc. strength : 5.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 95a -1.5736 3.72
78a -10.6691 96a -1.4999 3.04
83a -9.3067 98a -0.0917 2.44
85a -9.0722 99a 0.1566 3.6
86a -9.0293 99a 0.1566 4.39
87a -8.5802 103a 0.6336 5.06
87a -8.5802 104a 0.7043 2.19
87a -8.5802 105a 0.7849 3.4
87a -8.5802 107a 0.9004 2.37
88a -8.4617 103a 0.6336 1.1

185 singlet∆E (eV): 8.52Osc. strength : 2.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2090 95a -1.5736 2.1
77a -10.8874 95a -1.5736 34.27
78a -10.6691 95a -1.5736 2.12
78a -10.6691 96a -1.4999 15.69
80a -10.3426 96a -1.4999 1.48
83a -9.3067 98a -0.0917 4.2
86a -9.0293 100a 0.1994 2.6
87a -8.5802 103a 0.6336 5
87a -8.5802 105a 0.7849 2.06
88a -8.4617 105a 0.7849 1.26

186 singlet∆E (eV): 8.52Osc. strength : 7.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 95a -1.5736 1.39
82a -9.4469 97a -0.3318 1.14
82a -9.4469 98a -0.0917 1.56
83a -9.3067 98a -0.0917 2.13
85a -9.0722 99a 0.1566 9.72
85a -9.0722 100a 0.1994 1.61
87a -8.5802 101a 0.4893 1.02
87a -8.5802 102a 0.5462 2.64
87a -8.5802 103a 0.6336 7
87a -8.5802 104a 0.7043 3.08

187 singlet∆E (eV): 8.53Osc. strength : 2.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3067 98a -0.0917 29.19
83a -9.3067 99a 0.1566 1.6
85a -9.0722 100a 0.1994 1.36
87a -8.5802 101a 0.4893 1.24
87a -8.5802 102a 0.5462 16.39
87a -8.5802 103a 0.6336 19.25
87a -8.5802 106a 0.8189 1.67
88a -8.4617 101a 0.4893 1.56
88a -8.4617 104a 0.7043 1.32
88a -8.4617 105a 0.7849 5.27

188 singlet∆E (eV): 8.54Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0722 99a 0.1566 2.27
85a -9.0722 100a 0.1994 22.89
86a -9.0293 99a 0.1566 1.53
87a -8.5802 102a 0.5462 1.48
87a -8.5802 103a 0.6336 2.29
87a -8.5802 105a 0.7849 1.77
88a -8.4617 104a 0.7043 9.89
88a -8.4617 106a 0.8189 4.21
88a -8.4617 107a 0.9004 2.58
89a -7.2223 119a 1.9642 3.87

189 singlet∆E (eV): 8.54Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0722 100a 0.1994 1.54
90a -7.1208 119a 1.9642 1.66
90a -7.1208 120a 2.0074 11.61
91a -7.1043 113a 1.4733 1.16
91a -7.1043 117a 1.7676 3.87
91a -7.1043 119a 1.9642 6.52
91a -7.1043 120a 2.0074 35.14
91a -7.1043 121a 2.1073 4.09
91a -7.1043 122a 2.1772 6.44
91a -7.1043 124a 2.3433 2.43

190 singlet∆E (eV): 8.55Osc. strength : 5.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 97a -0.3318 4.2
82a -9.4469 98a -0.0917 4.31
85a -9.0722 97a -0.3318 1.29
85a -9.0722 99a 0.1566 2.62
85a -9.0722 100a 0.1994 28.61
86a -9.0293 99a 0.1566 2.58
86a -9.0293 100a 0.1994 4.57
88a -8.4617 104a 0.7043 7.57
88a -8.4617 105a 0.7849 1.11
89a -7.2223 119a 1.9642 4.41

191 singlet∆E (eV): 8.56Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 97a -0.3318 3.08
82a -9.4469 98a -0.0917 2.41
85a -9.0722 99a 0.1566 29.88
85a -9.0722 100a 0.1994 3.88
85a -9.0722 104a 0.7043 1.37
86a -9.0293 100a 0.1994 1.52
87a -8.5802 103a 0.6336 2.33
87a -8.5802 107a 0.9004 5.42
88a -8.4617 104a 0.7043 16.98
89a -7.2223 119a 1.9642 1.11

192 singlet∆E (eV): 8.58Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5802 104a 0.7043 4.95
88a -8.4617 105a 0.7849 2.43
88a -8.4617 107a 0.9004 7.38
89a -7.2223 118a 1.9367 1.05
89a -7.2223 119a 1.9642 13.64
89a -7.2223 121a 2.1073 2.55
90a -7.1208 118a 1.9367 11.98
90a -7.1208 119a 1.9642 18.5
90a -7.1208 120a 2.0074 1.79
90a -7.1208 122a 2.1772 1.02

193 singlet∆E (eV): 8.58Osc. strength : 5.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.4469 97a -0.3318 2.21
82a -9.4469 98a -0.0917 3.65
83a -9.3067 98a -0.0917 1.13
85a -9.0722 99a 0.1566 7.58
85a -9.0722 100a 0.1994 2.36
86a -9.0293 100a 0.1994 3.15
87a -8.5802 104a 0.7043 7.51
88a -8.4617 105a 0.7849 2.21
88a -8.4617 107a 0.9004 11.28
88a -8.4617 108a 0.9064 1.31

194 singlet∆E (eV): 8.58Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 95a -1.5736 1.52
75a -11.5805 94a -1.9624 1.76
75a -11.5805 96a -1.4999 1.37
77a -10.8874 95a -1.5736 11.54
77a -10.8874 96a -1.4999 1.36
78a -10.6691 95a -1.5736 5.66
78a -10.6691 96a -1.4999 29.25
87a -8.5802 103a 0.6336 1.19
88a -8.4617 106a 0.8189 1.06
89a -7.2223 118a 1.9367 5.25

195 singlet∆E (eV): 8.59Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.8874 95a -1.5736 7.91
78a -10.6691 95a -1.5736 5.75
78a -10.6691 96a -1.4999 23.21
88a -8.4617 104a 0.7043 2.68
89a -7.2223 118a 1.9367 8.06
89a -7.2223 119a 1.9642 7.85
89a -7.2223 120a 2.0074 14.96
92a -7.0014 118a 1.9367 1.11
92a -7.0014 121a 2.1073 1.83
92a -7.0014 122a 2.1772 2.96

196 singlet∆E (eV): 8.61Osc. strength : 4.55E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 94a -1.9624 2.67
74a -11.5979 95a -1.5736 8.57
74a -11.5979 96a -1.4999 1.08
75a -11.5805 94a -1.9624 3.81
75a -11.5805 95a -1.5736 1.55
75a -11.5805 96a -1.4999 1.83
76a -11.2090 95a -1.5736 1.1
77a -10.8874 96a -1.4999 1.96
78a -10.6691 96a -1.4999 2.39
82a -9.4469 98a -0.0917 1.26

197 singlet∆E (eV): 8.62Osc. strength : 4.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 95a -1.5736 4.66
75a -11.5805 94a -1.9624 5.93
75a -11.5805 96a -1.4999 5.46
77a -10.8874 96a -1.4999 7.45
82a -9.4469 97a -0.3318 3.53
82a -9.4469 98a -0.0917 23.79
84a -9.2327 99a 0.1566 1.92
85a -9.0722 99a 0.1566 1.6
85a -9.0722 101a 0.4893 1.38
85a -9.0722 102a 0.5462 1.15

198 singlet∆E (eV): 8.63Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 95a -1.5736 4.57
75a -11.5805 94a -1.9624 4.56
75a -11.5805 96a -1.4999 3.67
77a -10.8874 96a -1.4999 4.74
78a -10.6691 96a -1.4999 1.54
82a -9.4469 97a -0.3318 6.05
82a -9.4469 98a -0.0917 31.06
82a -9.4469 102a 0.5462 1.02
84a -9.2327 99a 0.1566 3.84
85a -9.0722 99a 0.1566 3.04

199 singlet∆E (eV): 8.63Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5805 95a -1.5736 1.28
88a -8.4617 105a 0.7849 1.44
88a -8.4617 107a 0.9004 8.2
89a -7.2223 120a 2.0074 1.94
89a -7.2223 121a 2.1073 8.6
90a -7.1208 118a 1.9367 3.7
90a -7.1208 120a 2.0074 1.24
90a -7.1208 121a 2.1073 2.17
90a -7.1208 123a 2.2832 1.66
91a -7.1043 118a 1.9367 6.86

200 singlet∆E (eV): 8.64Osc. strength : 8.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.5979 94a -1.9624 1.6
74a -11.5979 96a -1.4999 2.03
75a -11.5805 95a -1.5736 2.95
77a -10.8874 96a -1.4999 6.77
84a -9.2327 100a 0.1994 1.92
88a -8.4617 105a 0.7849 1.52
88a -8.4617 107a 0.9004 9.66
89a -7.2223 119a 1.9642 2.37
89a -7.2223 120a 2.0074 3.18
89a -7.2223 121a 2.1073 2.08

Final results

Total Energy -1781.33376982 Eh
Final Single Point Energy -1781.24873726
CPCM Dielectric -0.38969906 Eh
Nuclear Repulsion 2384.69366997 Eh

Report data Creative Commons License
This HTML file Creative Commons License