GENERAL INFO

Title: /Principal_dataset/3n 3n-f_water__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328589
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H12N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C16 1.665914
S2 C14 1.665706
N3 C17 1.328998
N3 H24 1.021342
N3 H23 1.007637
N4 H25 1.017452
N4 H26 1.008188
N4 C11 1.331755
O5 C20 1.244581
O6 C10 1.244529
C7 C9 1.512310
C7 H29 1.092085
C7 C8 1.530575
C7 C19 1.510071
C8 H30 1.087433
C8 H31 1.092054
C8 H32 1.092188
C9 C10 1.409978
C9 C11 1.386793
C10 N12 1.394312
C11 N13 1.370673
N12 C14 1.343487
N12 H28 1.011605
N13 H22 1.011817
N13 C14 1.351244
N15 H21 1.012428
N15 C16 1.350929
N15 C17 1.372945
C16 N18 1.344965
C17 C19 1.384268
N18 C20 1.392397
N18 H27 1.011715
C19 C20 1.411882

Solvation input

CPCM Dielectric -0.06500465Eh

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 -1662.68469706 Eh
Nuclear Repulsion 1850.73502851 Eh
Electronic Energy -3513.41972557 Eh
One Electron Energy -5957.24560879 Eh
Two Electron Energy 2443.82588322 Eh
Potential Energy -3319.40563742 Eh
Kinetic Energy 1656.72094037 Eh
Virial Ratio 2.00359974

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.12565 2.23379 0.10813
y 6.36974 -6.29127 0.07847
z 6.09717 -5.85687 0.24031
μ [Debye] 0.69887

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 -61.103403 0.00 0 0.0000
1 singlet -60.951141 4.14 33417 299.248 8.00E-04 8.64E-02 2.01E-02 -4.00E-05 8.87E-02
2 singlet -60.950917 4.15 33467 298.809 3.34E-04 -5.31E-02 -2.16E-02 -1.51E-03 5.73E-02
3 singlet -60.946147 4.28 34513 289.745 4.81E-01 2.07 4.77E-01 2.45E-01 2.14
4 singlet -60.935742 4.56 36797 271.763 2.89E-02 -1.29E-01 3.26E-01 3.68E-01 5.09E-01
5 singlet -60.932953 4.64 37409 267.315 2.94E-02 1.11E-01 -2.58E-01 -4.24E-01 5.09E-01
6 singlet -60.927497 4.79 38607 259.025 1.31E-01 -3.30E-01 -8.55E-01 5.29E-01 1.05
7 singlet -60.925197 4.85 39112 255.681 1.62E-01 3.33E-01 -6.46E-01 -9.16E-01 1.17
8 singlet -60.922120 4.93 39787 251.342 1.59E-01 -1.05 1.77E-01 -4.14E-01 1.14
9 singlet -60.919387 5.01 40387 247.608 1.11E-01 8.58E-01 4.01E-01 -1.04E-01 9.53E-01
10 singlet -60.916745 5.08 40966 244.105 3.41E-03 -1.24E-01 -1.09E-01 6.99E-05 1.65E-01
11 singlet -60.915945 5.10 41142 243.062 2.99E-03 -1.37E-01 -6.50E-02 -3.08E-02 1.54E-01
12 singlet -60.914737 5.13 41407 241.506 1.50E-02 -3.37E-01 -2.69E-02 -6.93E-02 3.46E-01
13 singlet -60.914108 5.15 41545 240.704 8.63E-04 6.81E-02 -8.00E-03 -4.61E-02 8.27E-02
14 singlet -60.908614 5.30 42751 233.915 1.01E-02 2.39E-01 8.49E-02 -1.14E-01 2.78E-01
15 singlet -60.908533 5.30 42769 233.817 1.44E-03 6.77E-03 -9.14E-02 -5.23E-02 1.05E-01
16 singlet -60.905868 5.38 43354 230.663 2.36E-02 -8.33E-02 2.71E-01 3.14E-01 4.23E-01
17 singlet -60.904939 5.40 43558 229.583 3.82E-01 -1.59 -5.58E-01 -1.90E-01 1.70
18 singlet -60.901151 5.50 44389 225.284 9.82E-02 3.58E-01 -4.34E-01 -6.41E-01 8.53E-01
19 singlet -60.897510 5.60 45188 221.300 3.28E-03 -7.47E-02 -1.88E-02 -1.34E-01 1.54E-01
20 singlet -60.896635 5.63 45380 220.363 2.37E-02 1.08E-01 -3.62E-01 1.71E-01 4.15E-01
21 singlet -60.896239 5.64 45467 219.942 5.99E-02 1.45E-02 -4.59E-01 4.71E-01 6.58E-01
22 singlet -60.895673 5.65 45591 219.342 4.34E-02 7.14E-02 4.54E-01 -3.20E-01 5.60E-01
23 singlet -60.893341 5.72 46103 216.908 3.32E-03 -1.03E-01 -7.06E-02 -8.99E-02 1.54E-01
24 singlet -60.893147 5.72 46146 216.708 2.34E-03 4.07E-02 -1.11E-02 1.22E-01 1.29E-01
25 singlet -60.891959 5.75 46406 215.489 1.81E-03 -2.49E-02 -1.59E-02 1.09E-01 1.13E-01
26 singlet -60.891694 5.76 46465 215.220 9.90E-03 2.01E-01 -1.70E-01 1.54E-02 2.64E-01
27 singlet -60.890545 5.79 46717 214.059 2.60E-02 8.92E-02 2.44E-01 3.39E-01 4.28E-01
28 singlet -60.890056 5.81 46824 213.567 4.62E-02 5.47E-01 1.22E-01 -1.02E-01 5.70E-01
29 singlet -60.888107 5.86 47252 211.634 4.13E-03 -4.49E-02 1.54E-01 -5.46E-02 1.69E-01
30 singlet -60.886316 5.91 47645 209.888 1.23E-04 -2.55E-02 1.05E-02 9.37E-03 2.91E-02
31 singlet -60.885663 5.92 47788 209.259 1.25E-03 -9.65E-03 8.40E-02 -3.86E-02 9.30E-02
32 singlet -60.884391 5.96 48067 208.044 2.57E-01 3.02E-01 -9.83E-01 8.38E-01 1.32
33 singlet -60.882657 6.01 48448 206.409 2.30E-02 3.79E-02 2.76E-01 -2.80E-01 3.95E-01
34 singlet -60.881179 6.05 48772 205.037 3.64E-03 -8.84E-02 -1.29E-01 1.21E-03 1.56E-01
35 singlet -60.879961 6.08 49040 203.919 1.03E-03 -2.06E-02 9.01E-03 8.02E-02 8.33E-02
36 singlet -60.879333 6.10 49178 203.347 2.29E-02 1.13E-01 -1.38E-01 -3.49E-01 3.92E-01
37 singlet -60.879125 6.10 49223 203.159 1.48E-02 -6.30E-03 -3.14E-01 6.15E-03 3.14E-01
38 singlet -60.877009 6.16 49687 201.260 2.86E-03 1.08E-01 4.17E-02 -7.45E-02 1.37E-01
39 singlet -60.876018 6.19 49905 200.383 3.25E-03 7.05E-02 -1.19E-01 4.76E-02 1.46E-01
40 singlet -60.874972 6.22 50135 199.465 4.85E-03 -4.28E-02 -1.68E-01 -3.89E-02 1.78E-01
41 singlet -60.874722 6.22 50189 199.247 2.12E-02 -3.94E-02 8.30E-02 3.61E-01 3.73E-01
42 singlet -60.874628 6.23 50210 199.165 1.82E-02 -3.78E-02 3.37E-01 -6.87E-02 3.46E-01
43 singlet -60.873310 6.26 50499 198.024 4.64E-03 -1.11E-01 2.99E-02 -1.30E-01 1.73E-01
44 singlet -60.872973 6.27 50573 197.735 1.08E-02 -2.59E-01 -5.06E-02 -2.44E-02 2.65E-01
45 singlet -60.871154 6.32 50973 196.186 3.21E-02 -1.87E-01 2.72E-01 3.13E-01 4.55E-01
46 singlet -60.870666 6.33 51080 195.775 9.04E-03 -1.45E-01 -9.14E-02 -1.69E-01 2.41E-01
47 singlet -60.869467 6.37 51343 194.771 5.04E-03 1.29E-01 3.10E-02 1.20E-01 1.79E-01
48 singlet -60.869219 6.37 51397 194.565 3.47E-03 9.03E-02 -7.36E-02 -9.29E-02 1.49E-01
49 singlet -60.868198 6.40 51621 193.720 6.11E-03 1.38E-01 -1.01E-01 9.69E-02 1.97E-01
50 singlet -60.867853 6.41 51697 193.437 4.88E-03 -5.95E-02 8.98E-02 -1.39E-01 1.76E-01
51 singlet -60.867619 6.42 51748 193.244 3.06E-03 7.60E-02 7.73E-02 -8.80E-02 1.39E-01
52 singlet -60.867515 6.42 51771 193.159 6.27E-04 -5.73E-02 -2.43E-02 -1.06E-02 6.31E-02
53 singlet -60.866868 6.44 51913 192.631 1.80E-03 -3.54E-02 -4.28E-02 9.13E-02 1.06E-01
54 singlet -60.865467 6.47 52221 191.497 7.26E-03 -9.21E-02 1.01E-01 1.64E-01 2.13E-01
55 singlet -60.862326 6.56 52910 189.002 2.76E-03 7.90E-02 7.68E-02 -7.12E-02 1.31E-01
56 singlet -60.862180 6.56 52942 188.887 7.19E-04 2.28E-02 -3.94E-02 4.89E-02 6.68E-02
57 singlet -60.861832 6.57 53018 188.616 4.55E-04 1.78E-03 2.90E-02 4.44E-02 5.31E-02
58 singlet -60.860938 6.60 53215 187.920 6.85E-03 -6.71E-02 1.09E-01 1.60E-01 2.05E-01
59 singlet -60.859309 6.64 53572 186.666 1.32E-02 -8.93E-02 2.16E-01 -1.63E-01 2.85E-01
60 singlet -60.858570 6.66 53734 186.103 3.64E-02 7.82E-03 1.54E-01 -4.46E-01 4.72E-01
61 singlet -60.857843 6.68 53894 185.551 2.04E-01 1.10E-01 -9.41E-01 5.92E-01 1.11
62 singlet -60.855793 6.74 54344 184.015 2.75E-01 -5.27E-01 -1.04 5.44E-01 1.29
63 singlet -60.855646 6.74 54376 183.906 3.05E-01 2.71E-01 1.05 -8.13E-01 1.35
64 singlet -60.855102 6.76 54496 183.503 8.63E-03 1.12E-01 -4.34E-03 -1.98E-01 2.28E-01
65 singlet -60.854082 6.78 54719 182.752 5.16E-02 4.72E-01 -8.91E-02 2.82E-01 5.57E-01
66 singlet -60.853466 6.80 54855 182.302 4.03E-02 -2.53E-01 -1.75E-01 3.83E-01 4.92E-01
67 singlet -60.853374 6.80 54875 182.235 2.73E-02 8.66E-02 -2.81E-01 2.77E-01 4.05E-01
68 singlet -60.853121 6.81 54930 182.051 6.38E-02 -9.85E-02 5.29E-01 -3.04E-01 6.18E-01
69 singlet -60.852739 6.82 55014 181.773 1.78E-02 7.46E-02 -2.92E-01 1.25E-01 3.26E-01
70 singlet -60.852402 6.83 55088 181.529 7.34E-03 -1.87E-01 5.12E-02 -7.90E-02 2.09E-01
71 singlet -60.852274 6.83 55116 181.437 2.04E-02 2.43E-01 2.46E-01 -4.16E-02 3.49E-01
72 singlet -60.851678 6.85 55247 181.007 7.81E-03 -4.50E-02 -1.62E-01 1.34E-01 2.15E-01
73 singlet -60.851539 6.85 55277 180.907 5.07E-03 5.15E-02 -5.96E-02 1.55E-01 1.73E-01
74 singlet -60.851308 6.86 55328 180.741 5.60E-02 -2.47E-01 -4.41E-01 2.78E-01 5.77E-01
75 singlet -60.850275 6.89 55555 180.004 2.42E-02 8.87E-02 -3.66E-01 3.88E-02 3.79E-01
76 singlet -60.849303 6.91 55768 179.315 6.82E-02 6.47E-02 -4.15E-01 4.75E-01 6.34E-01
77 singlet -60.848976 6.92 55840 179.084 6.46E-02 3.53E-01 -3.66E-01 3.49E-01 6.17E-01
78 singlet -60.848303 6.94 55988 178.613 1.83E-01 -6.08E-01 5.31E-01 -6.52E-01 1.03
79 singlet -60.847954 6.95 56064 178.368 1.95E-02 2.97E-01 1.45E-01 -7.11E-02 3.38E-01
80 singlet -60.847381 6.97 56190 177.969 5.10E-03 1.40E-01 -5.74E-02 8.30E-02 1.72E-01
81 singlet -60.846121 7.00 56467 177.098 9.92E-02 7.45E-03 5.51E-01 -5.24E-01 7.60E-01
82 singlet -60.845708 7.01 56557 176.814 3.90E-02 1.97E-02 3.81E-01 -2.84E-01 4.76E-01
83 singlet -60.845437 7.02 56617 176.628 9.13E-03 8.08E-02 -5.35E-02 -2.09E-01 2.30E-01
84 singlet -60.844917 7.03 56731 176.273 7.84E-02 -1.41E-01 6.41E-01 -1.52E-01 6.74E-01
85 singlet -60.844436 7.05 56836 175.946 4.52E-02 9.60E-02 -9.78E-02 -4.93E-01 5.12E-01
86 singlet -60.843092 7.08 57131 175.037 2.38E-03 -2.45E-02 -9.13E-02 6.92E-02 1.17E-01
87 singlet -60.842844 7.09 57186 174.870 1.88E-02 -1.02E-01 -7.61E-02 -3.04E-01 3.29E-01
88 singlet -60.842630 7.10 57233 174.727 1.27E-02 -2.58E-01 6.86E-02 -4.40E-02 2.70E-01
89 singlet -60.842373 7.10 57289 174.555 1.37E-02 3.80E-02 -2.70E-01 -6.56E-02 2.80E-01
90 singlet -60.839757 7.17 57863 172.822 2.83E-02 3.42E-01 -5.26E-02 2.03E-01 4.01E-01
91 singlet -60.838997 7.19 58030 172.326 4.43E-02 -4.67E-01 -1.65E-01 7.29E-02 5.01E-01
92 singlet -60.838926 7.20 58046 172.279 1.51E-02 8.36E-02 -1.21E-02 2.80E-01 2.93E-01
93 singlet -60.838530 7.21 58133 172.022 3.40E-02 -3.60E-02 -4.15E-01 -1.39E-01 4.39E-01
94 singlet -60.838277 7.21 58188 171.858 4.69E-02 -4.29E-01 -1.54E-01 2.38E-01 5.15E-01
95 singlet -60.837049 7.25 58458 171.065 1.26E-02 7.40E-02 -2.47E-01 6.67E-02 2.67E-01
96 singlet -60.836820 7.25 58508 170.919 6.20E-03 -1.78E-01 -4.23E-02 3.63E-02 1.86E-01
97 singlet -60.836229 7.27 58638 170.541 6.07E-03 -4.90E-02 -8.49E-02 -1.56E-01 1.84E-01
98 singlet -60.836001 7.28 58688 170.395 4.91E-03 2.67E-02 -1.40E-01 8.39E-02 1.65E-01
99 singlet -60.835661 7.29 58762 170.179 2.58E-02 -3.50E-01 -1.46E-01 1.26E-02 3.80E-01
100 singlet -60.835201 7.30 58863 169.887 4.37E-03 5.27E-02 7.81E-02 1.24E-01 1.56E-01
101 singlet -60.835075 7.30 58891 169.807 1.03E-02 2.13E-01 -4.95E-02 9.78E-02 2.39E-01
102 singlet -60.834605 7.31 58994 169.510 7.36E-04 2.63E-02 5.80E-02 -6.61E-03 6.41E-02
103 singlet -60.834079 7.33 59110 169.179 3.17E-04 -2.61E-02 1.16E-02 -3.08E-02 4.20E-02
104 singlet -60.833408 7.35 59257 168.759 7.98E-03 -1.00E-01 1.79E-01 -4.45E-02 2.10E-01
105 singlet -60.833221 7.35 59298 168.642 2.37E-03 3.42E-02 6.89E-03 -1.09E-01 1.14E-01
106 singlet -60.832714 7.37 59409 168.326 3.95E-03 1.12E-01 -2.50E-02 9.29E-02 1.47E-01
107 singlet -60.832211 7.38 59519 168.014 1.22E-03 6.41E-02 4.87E-02 -1.78E-02 8.24E-02
108 singlet -60.831250 7.41 59730 167.421 1.94E-03 -8.85E-02 -1.66E-02 -5.10E-02 1.03E-01
109 singlet -60.829898 7.44 60027 166.593 1.02E-03 2.68E-02 -6.77E-02 1.71E-02 7.48E-02
110 singlet -60.829538 7.45 60106 166.374 4.53E-03 1.26E-01 8.02E-02 4.94E-02 1.57E-01
111 singlet -60.829170 7.46 60187 166.150 4.30E-03 5.19E-02 1.44E-01 7.60E-03 1.53E-01
112 singlet -60.828854 7.47 60256 165.960 1.87E-02 2.88E-01 1.38E-03 1.38E-01 3.19E-01
113 singlet -60.828023 7.49 60439 165.459 1.30E-02 2.64E-01 -3.37E-02 4.40E-04 2.66E-01
114 singlet -60.827242 7.51 60610 164.991 4.66E-04 -5.99E-04 -3.51E-03 -5.02E-02 5.02E-02
115 singlet -60.827128 7.52 60635 164.923 5.04E-04 -4.76E-02 1.10E-02 1.86E-02 5.23E-02
116 singlet -60.826212 7.54 60836 164.378 2.20E-03 1.02E-01 -3.57E-02 -7.30E-03 1.09E-01
117 singlet -60.825563 7.56 60979 163.994 5.82E-03 1.54E-01 6.28E-02 -6.03E-02 1.77E-01
118 singlet -60.823906 7.61 61342 163.022 9.07E-04 -8.98E-03 -1.31E-02 6.79E-02 6.97E-02
119 singlet -60.823663 7.61 61396 162.880 3.79E-03 -1.09E-01 4.87E-02 -7.71E-02 1.42E-01
120 singlet -60.823395 7.62 61454 162.724 5.33E-02 -5.19E-01 -8.83E-02 -8.89E-02 5.34E-01
121 singlet -60.823017 7.63 61537 162.504 3.31E-03 -1.26E-01 -4.01E-02 -2.17E-03 1.33E-01
122 singlet -60.822085 7.65 61742 161.966 6.29E-03 6.31E-02 1.64E-01 -4.94E-02 1.83E-01
123 singlet -60.821536 7.67 61862 161.651 9.21E-03 2.15E-01 5.03E-02 7.51E-03 2.21E-01
124 singlet -60.821159 7.68 61945 161.435 2.97E-02 -3.76E-01 -9.80E-02 -8.13E-02 3.97E-01
125 singlet -60.820114 7.71 62174 160.839 1.53E-02 1.77E-01 -3.62E-02 -2.20E-01 2.85E-01
126 singlet -60.819927 7.71 62216 160.733 4.92E-03 -1.94E-02 1.30E-01 9.30E-02 1.61E-01
127 singlet -60.819757 7.72 62253 160.637 5.84E-03 -1.38E-01 1.00E-01 -3.73E-02 1.75E-01
128 singlet -60.819382 7.73 62335 160.425 6.12E-03 1.08E-01 4.50E-02 1.36E-01 1.79E-01
129 singlet -60.818566 7.75 62514 159.965 3.49E-03 -5.35E-02 -1.24E-01 -1.00E-02 1.35E-01
130 singlet -60.818417 7.75 62547 159.881 3.13E-03 -4.29E-02 -2.75E-02 1.17E-01 1.28E-01
131 singlet -60.818199 7.76 62595 159.759 9.68E-04 -6.22E-02 -2.80E-02 2.07E-02 7.13E-02
132 singlet -60.817176 7.79 62819 159.189 1.81E-03 -2.76E-02 9.14E-02 2.00E-02 9.76E-02
133 singlet -60.817054 7.79 62846 159.121 1.22E-02 1.66E-01 1.32E-01 -1.38E-01 2.53E-01
134 singlet -60.816727 7.80 62918 158.939 7.80E-04 -2.03E-02 5.17E-02 3.15E-02 6.38E-02
135 singlet -60.815738 7.83 63135 158.393 7.02E-03 6.46E-02 1.56E-01 -8.96E-02 1.91E-01
136 singlet -60.815473 7.83 63193 158.247 1.98E-03 -8.29E-03 8.56E-02 -5.38E-02 1.01E-01
137 singlet -60.815286 7.84 63234 158.144 3.31E-03 -1.01E-01 7.99E-02 2.51E-02 1.31E-01
138 singlet -60.815193 7.84 63254 158.093 5.86E-03 8.37E-02 1.43E-01 -5.51E-02 1.74E-01
139 singlet -60.815002 7.85 63296 157.989 3.63E-03 4.81E-02 -4.42E-02 1.20E-01 1.37E-01
140 singlet -60.814848 7.85 63330 157.904 6.27E-04 2.15E-02 4.84E-02 -2.11E-02 5.70E-02
141 singlet -60.813936 7.88 63530 157.406 1.39E-03 7.87E-03 7.65E-02 3.59E-02 8.49E-02
142 singlet -60.813739 7.88 63574 157.300 3.35E-03 -4.57E-02 -1.23E-01 -4.74E-03 1.31E-01
143 singlet -60.812823 7.91 63775 156.804 1.97E-02 2.76E-01 1.54E-01 4.43E-02 3.19E-01
144 singlet -60.812227 7.92 63905 156.483 1.57E-02 -1.30E-01 -1.97E-01 -1.58E-01 2.84E-01
145 singlet -60.811735 7.94 64014 156.219 2.58E-02 4.29E-02 -1.47E-01 -3.30E-01 3.64E-01
146 singlet -60.811519 7.94 64061 156.103 8.31E-02 6.49E-01 1.84E-02 -7.51E-02 6.53E-01
147 singlet -60.811474 7.94 64071 156.079 1.49E-03 5.55E-03 -1.31E-02 -8.65E-02 8.76E-02
148 singlet -60.810935 7.96 64189 155.791 2.52E-03 1.12E-01 1.32E-02 4.81E-03 1.13E-01
149 singlet -60.810572 7.97 64269 155.598 6.70E-03 1.83E-01 -1.46E-02 2.29E-02 1.85E-01
150 singlet -60.810287 7.98 64331 155.447 2.88E-03 -2.89E-02 5.91E-02 1.02E-01 1.21E-01
151 singlet -60.809886 7.99 64419 155.234 5.16E-03 1.51E-01 -5.52E-02 2.29E-02 1.62E-01
152 singlet -60.809768 7.99 64445 155.172 5.26E-03 1.26E-01 7.00E-02 -7.80E-02 1.64E-01
153 singlet -60.809430 8.00 64519 154.994 1.12E-03 -6.33E-02 2.68E-02 3.16E-02 7.56E-02
154 singlet -60.808228 8.03 64783 154.363 6.18E-03 -5.95E-02 -1.63E-01 -3.29E-02 1.77E-01
155 singlet -60.807979 8.04 64838 154.233 2.27E-02 -3.10E-01 -9.81E-02 -9.87E-02 3.40E-01
156 singlet -60.807451 8.05 64954 153.958 3.25E-03 9.66E-03 1.14E-01 -5.73E-02 1.28E-01
157 singlet -60.806975 8.07 65058 153.710 1.15E-03 3.56E-02 6.75E-02 -4.04E-03 7.64E-02
158 singlet -60.806623 8.08 65135 153.528 9.98E-04 4.21E-02 2.74E-02 5.01E-02 7.10E-02
159 singlet -60.806274 8.09 65212 153.347 5.22E-03 -1.24E-01 -1.00E-01 2.50E-02 1.62E-01
160 singlet -60.805936 8.09 65286 153.173 7.74E-03 -1.59E-01 7.77E-02 -8.69E-02 1.97E-01
161 singlet -60.805584 8.10 65363 152.992 6.78E-03 1.07E-01 8.51E-02 -1.23E-01 1.84E-01
162 singlet -60.805514 8.11 65379 152.956 1.46E-02 1.78E-01 -2.39E-02 2.03E-01 2.71E-01
163 singlet -60.805278 8.11 65431 152.835 4.20E-03 -1.41E-01 -1.75E-02 2.92E-02 1.45E-01
164 singlet -60.804760 8.13 65544 152.570 1.24E-03 -2.90E-02 5.23E-02 5.14E-02 7.89E-02
165 singlet -60.804107 8.14 65688 152.237 3.13E-03 3.95E-02 -4.21E-02 -1.11E-01 1.25E-01
166 singlet -60.803059 8.17 65918 151.706 8.48E-03 -1.32E-01 -1.53E-01 -3.15E-02 2.05E-01
167 singlet -60.801775 8.21 66199 151.060 2.08E-02 2.56E-01 8.65E-02 -1.73E-01 3.21E-01
168 singlet -60.801573 8.21 66244 150.959 3.40E-03 -9.18E-02 -6.08E-02 -6.93E-02 1.30E-01
169 singlet -60.801294 8.22 66305 150.820 2.07E-02 3.13E-01 6.01E-02 -3.74E-02 3.21E-01
170 singlet -60.801091 8.23 66350 150.718 1.09E-02 1.66E-01 1.42E-01 8.02E-02 2.33E-01
171 singlet -60.800947 8.23 66381 150.647 2.70E-03 -1.49E-02 -1.12E-01 -2.11E-02 1.15E-01
172 singlet -60.800581 8.24 66462 150.465 1.47E-02 -5.40E-02 2.58E-01 5.71E-02 2.69E-01
173 singlet -60.800298 8.25 66524 150.324 1.55E-02 -1.33E-01 -9.79E-02 -2.22E-01 2.77E-01
174 singlet -60.799180 8.28 66769 149.772 3.33E-02 3.04E-01 1.55E-01 2.18E-01 4.05E-01
175 singlet -60.799015 8.28 66805 149.690 4.10E-02 -3.64E-01 -2.62E-01 3.58E-03 4.49E-01
176 singlet -60.798860 8.29 66839 149.614 3.78E-02 -3.85E-01 8.97E-02 1.71E-01 4.31E-01
177 singlet -60.798466 8.30 66926 149.421 1.63E-02 2.01E-01 -1.60E-01 1.17E-01 2.83E-01
178 singlet -60.798298 8.30 66963 149.339 7.60E-03 -1.86E-01 -4.99E-02 -7.23E-03 1.93E-01
179 singlet -60.797917 8.31 67046 149.153 9.64E-03 -1.05E-01 -1.41E-01 1.27E-01 2.17E-01
180 singlet -60.797653 8.32 67104 149.024 2.88E-03 -1.15E-01 -1.51E-02 -2.42E-02 1.18E-01
181 singlet -60.797242 8.33 67194 148.824 2.32E-02 1.96E-01 -1.57E-01 -2.24E-01 3.37E-01
182 singlet -60.797060 8.34 67234 148.735 5.08E-03 -4.31E-02 -1.46E-01 3.80E-02 1.57E-01
183 singlet -60.796887 8.34 67272 148.651 4.79E-02 -3.13E-01 -1.49E-01 -3.37E-01 4.84E-01
184 singlet -60.796690 8.35 67315 148.556 6.75E-03 -4.04E-03 -3.65E-02 -1.77E-01 1.81E-01
185 singlet -60.796420 8.35 67375 148.425 1.68E-02 1.46E-01 2.47E-01 7.45E-03 2.87E-01
186 singlet -60.795880 8.37 67493 148.165 7.90E-03 -1.90E-01 -4.68E-02 1.53E-02 1.96E-01
187 singlet -60.795666 8.37 67540 148.062 2.67E-03 -9.97E-03 -9.52E-02 -6.20E-02 1.14E-01
188 singlet -60.795275 8.38 67626 147.874 1.67E-02 8.59E-02 -2.57E-01 8.78E-02 2.85E-01
189 singlet -60.794835 8.40 67723 147.663 1.25E-02 1.81E-01 -1.05E-01 1.31E-01 2.47E-01
190 singlet -60.794827 8.40 67724 147.659 1.64E-02 2.72E-01 -5.64E-02 4.92E-02 2.82E-01
191 singlet -60.794519 8.41 67792 147.511 3.04E-03 -1.18E-01 -7.74E-03 -2.80E-02 1.21E-01
192 singlet -60.794369 8.41 67825 147.440 9.49E-03 -8.56E-02 1.51E-01 1.25E-01 2.14E-01
193 singlet -60.794113 8.42 67881 147.318 3.46E-03 5.32E-02 1.15E-01 2.42E-02 1.29E-01
194 singlet -60.793558 8.43 68003 147.054 1.28E-02 9.04E-02 -1.31E-01 -1.91E-01 2.49E-01
195 singlet -60.793395 8.44 68039 146.977 1.07E-02 -1.40E-01 -1.79E-01 -1.16E-03 2.27E-01
196 singlet -60.793080 8.44 68108 146.827 2.92E-03 -3.22E-02 -1.01E-01 -5.20E-02 1.18E-01
197 singlet -60.792691 8.45 68193 146.644 3.89E-03 2.93E-02 5.51E-02 1.21E-01 1.37E-01
198 singlet -60.792495 8.46 68236 146.551 5.57E-03 5.27E-02 -1.52E-01 -3.03E-02 1.64E-01
199 singlet -60.791965 8.47 68353 146.302 3.20E-03 -2.25E-02 -6.76E-02 -1.01E-01 1.24E-01
200 singlet -60.791838 8.48 68380 146.242 2.03E-03 -4.66E-02 4.89E-02 7.22E-02 9.89E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.14Osc. strength : 8.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 81a -1.0589 10.35
77a -6.6949 82a -0.8548 24.96
78a -6.6771 81a -1.0589 46.57
78a -6.6771 82a -0.8548 13.6
79a -6.5131 81a -1.0589 1.03

2 singlet∆E (eV): 4.15Osc. strength : 3.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 81a -1.0589 46.37
77a -6.6949 82a -0.8548 13.91
78a -6.6771 81a -1.0589 10.67
78a -6.6771 82a -0.8548 25.82
78a -6.6771 83a -0.6442 1.09

3 singlet∆E (eV): 4.28Osc. strength : 4.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -6.0930 81a -1.0589 95.94

4 singlet∆E (eV): 4.56Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.5131 81a -1.0589 1.78
80a -6.0930 82a -0.8548 48.8
80a -6.0930 83a -0.6442 44.64

5 singlet∆E (eV): 4.64Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -6.0930 82a -0.8548 45.68
80a -6.0930 83a -0.6442 48.93

6 singlet∆E (eV): 4.79Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 1.58
72a -8.3561 82a -0.8548 1.28
75a -7.3194 83a -0.6442 3.3
79a -6.5131 82a -0.8548 2.34
80a -6.0930 84a -0.4960 87.51

7 singlet∆E (eV): 4.85Osc. strength : 1.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 81a -1.0589 1.73
79a -6.5131 81a -1.0589 90.87
80a -6.0930 82a -0.8548 1.74

8 singlet∆E (eV): 4.93Osc. strength : 1.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1669 84a -0.4960 2.6
79a -6.5131 82a -0.8548 60.9
79a -6.5131 83a -0.6442 30.15

9 singlet∆E (eV): 5.01Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1669 84a -0.4960 1.48
79a -6.5131 82a -0.8548 28.97
79a -6.5131 83a -0.6442 59.02
79a -6.5131 84a -0.4960 1.05
80a -6.0930 84a -0.4960 2.47

10 singlet∆E (eV): 5.08Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1669 83a -0.6442 3.5
77a -6.6949 83a -0.6442 13.7
78a -6.6771 84a -0.4960 6
79a -6.5131 84a -0.4960 69.18
80a -6.0930 83a -0.6442 1.06

11 singlet∆E (eV): 5.10Osc. strength : 2.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1624 83a -0.6442 1.19
77a -6.6949 83a -0.6442 21.74
77a -6.6949 84a -0.4960 18.67
78a -6.6771 82a -0.8548 2.21
78a -6.6771 83a -0.6442 41.69
78a -6.6771 84a -0.4960 3.58
79a -6.5131 84a -0.4960 6.73

12 singlet∆E (eV): 5.13Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.5131 86a 0.1468 4.34
80a -6.0930 85a -0.1299 91.01

13 singlet∆E (eV): 5.15Osc. strength : 8.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 82a -0.8548 1.78
77a -6.6949 83a -0.6442 22.64
77a -6.6949 84a -0.4960 9.93
78a -6.6771 82a -0.8548 1.65
78a -6.6771 83a -0.6442 18.22
78a -6.6771 84a -0.4960 29.03
79a -6.5131 84a -0.4960 11.6

14 singlet∆E (eV): 5.30Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 81a -1.0589 30.1
77a -6.6949 82a -0.8548 7.1
78a -6.6771 81a -1.0589 11.23
78a -6.6771 82a -0.8548 47.54

15 singlet∆E (eV): 5.30Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 81a -1.0589 11.72
77a -6.6949 82a -0.8548 49.19
78a -6.6771 81a -1.0589 29.46
78a -6.6771 82a -0.8548 7.04

16 singlet∆E (eV): 5.38Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.5131 85a -0.1299 36.13
80a -6.0930 86a 0.1468 59.61

17 singlet∆E (eV): 5.40Osc. strength : 3.82E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 82a -0.8548 10.53
76a -7.1669 81a -1.0589 80.23
76a -7.1669 82a -0.8548 1.22

18 singlet∆E (eV): 5.50Osc. strength : 9.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 81a -1.0589 60.15
76a -7.1669 82a -0.8548 29.78

19 singlet∆E (eV): 5.60Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 83a -0.6442 27.27
77a -6.6949 84a -0.4960 10.58
78a -6.6771 83a -0.6442 17.97
78a -6.6771 84a -0.4960 37.63
78a -6.6771 85a -0.1299 1.79

20 singlet∆E (eV): 5.63Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 83a -0.6442 2.12
77a -6.6949 84a -0.4960 26.2
77a -6.6949 85a -0.1299 12.01
77a -6.6949 86a 0.1468 15.21
78a -6.6771 83a -0.6442 8.84
78a -6.6771 84a -0.4960 3.57
78a -6.6771 85a -0.1299 21.31
78a -6.6771 86a 0.1468 3.75
78a -6.6771 88a 0.4384 1.19

21 singlet∆E (eV): 5.64Osc. strength : 5.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 83a -0.6442 2.56
77a -6.6949 84a -0.4960 2.17
77a -6.6949 85a -0.1299 21.25
77a -6.6949 86a 0.1468 10.88
77a -6.6949 88a 0.4384 1.41
78a -6.6771 84a -0.4960 4
78a -6.6771 85a -0.1299 27.75
78a -6.6771 86a 0.1468 19.03
78a -6.6771 88a 0.4384 1.84
79a -6.5131 85a -0.1299 2.05

22 singlet∆E (eV): 5.65Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 83a -0.6442 5.83
77a -6.6949 84a -0.4960 29.12
77a -6.6949 85a -0.1299 21.98
77a -6.6949 86a 0.1468 4.93
77a -6.6949 88a 0.4384 1.29
78a -6.6771 83a -0.6442 7.67
78a -6.6771 84a -0.4960 9.32
78a -6.6771 85a -0.1299 4.41
78a -6.6771 86a 0.1468 10.95

23 singlet∆E (eV): 5.72Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 81a -1.0589 18.03
76a -7.1669 82a -0.8548 33.01
76a -7.1669 83a -0.6442 10
79a -6.5131 85a -0.1299 3.31
79a -6.5131 86a 0.1468 1.11
80a -6.0930 86a 0.1468 3.13
80a -6.0930 87a 0.3581 22.66
80a -6.0930 88a 0.4384 2.34

24 singlet∆E (eV): 5.72Osc. strength : 2.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 81a -1.0589 7.52
75a -7.3194 82a -0.8548 1.2
76a -7.1669 81a -1.0589 1.05
76a -7.1669 82a -0.8548 20.69
76a -7.1669 83a -0.6442 2.95
76a -7.1669 85a -0.1299 1.37
79a -6.5131 85a -0.1299 3.97
79a -6.5131 86a 0.1468 3.76
80a -6.0930 86a 0.1468 2.21
80a -6.0930 87a 0.3581 40.27

25 singlet∆E (eV): 5.75Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 85a -0.1299 1.13
78a -6.6771 85a -0.1299 2.27
79a -6.5131 85a -0.1299 47.35
79a -6.5131 89a 0.6833 1.42
80a -6.0930 86a 0.1468 28.61
80a -6.0930 87a 0.3581 14.17

26 singlet∆E (eV): 5.76Osc. strength : 9.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 82a -0.8548 7.43
76a -7.1669 81a -1.0589 1.6
76a -7.1669 83a -0.6442 3.23
76a -7.1669 85a -0.1299 4.57
79a -6.5131 85a -0.1299 1.24
79a -6.5131 86a 0.1468 11.64
80a -6.0930 86a 0.1468 1.05
80a -6.0930 87a 0.3581 17.91
80a -6.0930 88a 0.4384 42.9
80a -6.0930 89a 0.6833 1

27 singlet∆E (eV): 5.79Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 81a -1.0589 1.05
75a -7.3194 81a -1.0589 5.9
75a -7.3194 82a -0.8548 2.24
75a -7.3194 84a -0.4960 6.34
76a -7.1669 82a -0.8548 8.15
76a -7.1669 83a -0.6442 59.16
76a -7.1669 84a -0.4960 1.42
79a -6.5131 84a -0.4960 1.78
79a -6.5131 86a 0.1468 1.31
80a -6.0930 88a 0.4384 4.13

28 singlet∆E (eV): 5.81Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 81a -1.0589 2.37
75a -7.3194 82a -0.8548 70.09
76a -7.1669 81a -1.0589 9.47
76a -7.1669 83a -0.6442 3.2
79a -6.5131 82a -0.8548 1.23
79a -6.5131 86a 0.1468 1.9
80a -6.0930 88a 0.4384 4.9

29 singlet∆E (eV): 5.86Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 81a -1.0589 1.76
73a -8.2724 83a -0.6442 8.92
73a -8.2724 84a -0.4960 5.36
74a -8.1624 81a -1.0589 9.46
74a -8.1624 83a -0.6442 45.2
74a -8.1624 84a -0.4960 17.28
76a -7.1669 83a -0.6442 1.2
78a -6.6771 84a -0.4960 1.01

30 singlet∆E (eV): 5.91Osc. strength : 1.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1669 85a -0.1299 5.91
76a -7.1669 88a 0.4384 1
79a -6.5131 86a 0.1468 34.5
79a -6.5131 87a 0.3581 1.92
80a -6.0930 85a -0.1299 1.35
80a -6.0930 88a 0.4384 26.98
80a -6.0930 89a 0.6833 18.09
80a -6.0930 90a 0.8147 2.86
80a -6.0930 93a 1.0691 1.31

31 singlet∆E (eV): 5.92Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 81a -1.0589 8.82
73a -8.2724 82a -0.8548 1.21
73a -8.2724 83a -0.6442 26.04
73a -8.2724 84a -0.4960 29.28
74a -8.1624 81a -1.0589 5.48
74a -8.1624 83a -0.6442 8.28
74a -8.1624 84a -0.4960 9.48
76a -7.1669 84a -0.4960 1.48
78a -6.6771 84a -0.4960 1.57

32 singlet∆E (eV): 5.96Osc. strength : 2.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 7.93
72a -8.3561 82a -0.8548 7.41
73a -8.2724 81a -1.0589 2.08
74a -8.1624 81a -1.0589 1.69
75a -7.3194 83a -0.6442 58.41
76a -7.1669 84a -0.4960 12.41
80a -6.0930 89a 0.6833 1.85

33 singlet∆E (eV): 6.01Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 83a -0.6442 17.63
75a -7.3194 84a -0.4960 6.52
76a -7.1669 83a -0.6442 5.33
76a -7.1669 84a -0.4960 62.45
79a -6.5131 83a -0.6442 2.52

34 singlet∆E (eV): 6.05Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -6.5131 86a 0.1468 12.96
79a -6.5131 87a 0.3581 32.5
80a -6.0930 88a 0.4384 1.55
80a -6.0930 89a 0.6833 35.45
80a -6.0930 90a 0.8147 7.78
80a -6.0930 93a 1.0691 1.16

35 singlet∆E (eV): 6.08Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 81a -1.0589 1.64
73a -8.2724 81a -1.0589 2.96
73a -8.2724 82a -0.8548 1.2
73a -8.2724 83a -0.6442 1.93
74a -8.1624 81a -1.0589 7.51
74a -8.1624 82a -0.8548 5.14
74a -8.1624 84a -0.4960 2.46
75a -7.3194 83a -0.6442 4.42
75a -7.3194 84a -0.4960 57.92
76a -7.1669 83a -0.6442 5.47

36 singlet∆E (eV): 6.10Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 85a -0.1299 15.98
76a -7.1669 86a 0.1468 12.16
79a -6.5131 88a 0.4384 32.01
79a -6.5131 89a 0.6833 2.05
79a -6.5131 90a 0.8147 1.1
80a -6.0930 91a 0.8678 23.56
80a -6.0930 92a 0.9994 1.93

37 singlet∆E (eV): 6.10Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 1.18
71a -8.5097 82a -0.8548 1.02
73a -8.2724 81a -1.0589 1.57
73a -8.2724 82a -0.8548 5.17
73a -8.2724 83a -0.6442 1.99
74a -8.1624 81a -1.0589 41.11
74a -8.1624 82a -0.8548 13.9
74a -8.1624 83a -0.6442 3.94
74a -8.1624 84a -0.4960 4.38
75a -7.3194 84a -0.4960 16.69

38 singlet∆E (eV): 6.16Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 81a -1.0589 37.83
73a -8.2724 82a -0.8548 14.63
73a -8.2724 83a -0.6442 2.75
73a -8.2724 84a -0.4960 5.61
74a -8.1624 81a -1.0589 5.61
74a -8.1624 82a -0.8548 13.48
74a -8.1624 83a -0.6442 1.38
74a -8.1624 84a -0.4960 1.69
79a -6.5131 91a 0.8678 1.35
80a -6.0930 90a 0.8147 5.99

39 singlet∆E (eV): 6.19Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 81a -1.0589 5.51
73a -8.2724 82a -0.8548 1.66
74a -8.1624 82a -0.8548 2.67
79a -6.5131 86a 0.1468 9.44
79a -6.5131 87a 0.3581 9.48
79a -6.5131 91a 0.8678 6.48
80a -6.0930 85a -0.1299 1.45
80a -6.0930 89a 0.6833 10
80a -6.0930 90a 0.8147 39.41
80a -6.0930 94a 1.0892 1.85

40 singlet∆E (eV): 6.22Osc. strength : 4.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 85a -0.1299 2.13
77a -6.6949 86a 0.1468 22.19
77a -6.6949 91a 0.8678 2.98
78a -6.6771 85a -0.1299 25.83
78a -6.6771 86a 0.1468 5.51
78a -6.6771 88a 0.4384 4.08
78a -6.6771 89a 0.6833 6.07
78a -6.6771 90a 0.8147 2.51
79a -6.5131 88a 0.4384 1.18
80a -6.0930 91a 0.8678 9.26

41 singlet∆E (eV): 6.22Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1669 91a 0.8678 1.18
77a -6.6949 85a -0.1299 7.11
77a -6.6949 86a 0.1468 2.56
77a -6.6949 89a 0.6833 1.13
78a -6.6771 85a -0.1299 3.82
78a -6.6771 86a 0.1468 8.92
78a -6.6771 91a 0.8678 1.17
79a -6.5131 88a 0.4384 8.83
79a -6.5131 89a 0.6833 5.8
79a -6.5131 90a 0.8147 3.57

42 singlet∆E (eV): 6.23Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 85a -0.1299 27.39
77a -6.6949 86a 0.1468 11.87
77a -6.6949 88a 0.4384 3.29
77a -6.6949 89a 0.6833 5.6
77a -6.6949 90a 0.8147 2.44
77a -6.6949 91a 0.8678 1.69
78a -6.6771 85a -0.1299 5.82
78a -6.6771 86a 0.1468 20.64
78a -6.6771 88a 0.4384 1.09
78a -6.6771 89a 0.6833 1.3

43 singlet∆E (eV): 6.26Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 86a 0.1468 1.24
76a -7.1669 85a -0.1299 9.37
78a -6.6771 86a 0.1468 1.54
79a -6.5131 86a 0.1468 8.88
79a -6.5131 87a 0.3581 1.18
79a -6.5131 91a 0.8678 3.17
79a -6.5131 92a 0.9994 1.14
79a -6.5131 93a 1.0691 2.01
80a -6.0930 85a -0.1299 1.66
80a -6.0930 91a 0.8678 3.07

44 singlet∆E (eV): 6.27Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 86a 0.1468 6.42
76a -7.1669 85a -0.1299 38.27
77a -6.6949 89a 0.6833 1.02
78a -6.6771 87a 0.3581 1.33
79a -6.5131 86a 0.1468 2.08
79a -6.5131 87a 0.3581 15.38
79a -6.5131 91a 0.8678 1.01
80a -6.0930 89a 0.6833 19.15
80a -6.0930 90a 0.8147 3.15
80a -6.0930 92a 0.9994 1.81

45 singlet∆E (eV): 6.32Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 85a -0.1299 26.24
76a -7.1669 85a -0.1299 1.44
76a -7.1669 86a 0.1468 11.85
77a -6.6949 87a 0.3581 2.08
78a -6.6771 89a 0.6833 1.41
79a -6.5131 87a 0.3581 3.83
79a -6.5131 88a 0.4384 12.11
79a -6.5131 89a 0.6833 3.54
79a -6.5131 92a 0.9994 1.05
79a -6.5131 93a 1.0691 1.78

46 singlet∆E (eV): 6.33Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 85a -0.1299 8.24
75a -7.3194 86a 0.1468 3.11
76a -7.1669 85a -0.1299 15.71
76a -7.1669 86a 0.1468 1.99
79a -6.5131 87a 0.3581 30.2
80a -6.0930 89a 0.6833 3.62
80a -6.0930 90a 0.8147 21.22
80a -6.0930 91a 0.8678 1.6
80a -6.0930 92a 0.9994 2.47
80a -6.0930 93a 1.0691 3.96

47 singlet∆E (eV): 6.37Osc. strength : 5.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 85a -0.1299 1.76
77a -6.6949 87a 0.3581 2.68
77a -6.6949 89a 0.6833 10.71
77a -6.6949 91a 0.8678 2.56
77a -6.6949 93a 1.0691 7
77a -6.6949 94a 1.0892 1.86
78a -6.6771 86a 0.1468 9.09
78a -6.6771 87a 0.3581 26.01
78a -6.6771 89a 0.6833 4.68
78a -6.6771 91a 0.8678 14.05

48 singlet∆E (eV): 6.37Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 86a 0.1468 10.12
77a -6.6949 87a 0.3581 22.03
77a -6.6949 89a 0.6833 3.76
77a -6.6949 91a 0.8678 13.88
77a -6.6949 92a 0.9994 6.21
77a -6.6949 94a 1.0892 1.45
78a -6.6771 85a -0.1299 1.94
78a -6.6771 86a 0.1468 2.14
78a -6.6771 87a 0.3581 4.3
78a -6.6771 89a 0.6833 10.68

49 singlet∆E (eV): 6.40Osc. strength : 6.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 81a -1.0589 1.14
79a -6.5131 88a 0.4384 7.92
79a -6.5131 90a 0.8147 1.43
79a -6.5131 91a 0.8678 3.02
80a -6.0930 90a 0.8147 4.33
80a -6.0930 91a 0.8678 1.34
80a -6.0930 92a 0.9994 5.54
80a -6.0930 94a 1.0892 53.24
80a -6.0930 95a 1.1253 9.08

50 singlet∆E (eV): 6.41Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 81a -1.0589 8.13
75a -7.3194 85a -0.1299 1.34
77a -6.6949 87a 0.3581 1.29
78a -6.6771 91a 0.8678 1.37
79a -6.5131 88a 0.4384 15.82
79a -6.5131 90a 0.8147 1.38
79a -6.5131 91a 0.8678 1.48
80a -6.0930 90a 0.8147 1.62
80a -6.0930 91a 0.8678 3.09
80a -6.0930 92a 0.9994 20.49

51 singlet∆E (eV): 6.42Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 81a -1.0589 3.4
77a -6.6949 87a 0.3581 12.53
77a -6.6949 88a 0.4384 2.15
77a -6.6949 90a 0.8147 12.09
77a -6.6949 91a 0.8678 5.44
77a -6.6949 92a 0.9994 1.46
77a -6.6949 93a 1.0691 1.58
77a -6.6949 94a 1.0892 2.6
77a -6.6949 95a 1.1253 1.78
78a -6.6771 87a 0.3581 24.22

52 singlet∆E (eV): 6.42Osc. strength : 6.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 81a -1.0589 2.48
77a -6.6949 86a 0.1468 2.33
77a -6.6949 87a 0.3581 18.59
77a -6.6949 90a 0.8147 2.53
77a -6.6949 91a 0.8678 8
77a -6.6949 93a 1.0691 2.2
78a -6.6771 85a -0.1299 1.15
78a -6.6771 86a 0.1468 1.16
78a -6.6771 87a 0.3581 16.99
78a -6.6771 88a 0.4384 2.39

53 singlet∆E (eV): 6.44Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 82a -0.8548 3.98
72a -8.3561 81a -1.0589 41.88
73a -8.2724 82a -0.8548 1.57
75a -7.3194 84a -0.4960 2.46
77a -6.6949 86a 0.1468 1.33
77a -6.6949 87a 0.3581 8.48
77a -6.6949 91a 0.8678 1.29
78a -6.6771 90a 0.8147 2.31
79a -6.5131 84a -0.4960 1.03
79a -6.5131 88a 0.4384 3.22

54 singlet∆E (eV): 6.47Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 81a -1.0589 7.32
75a -7.3194 85a -0.1299 2.32
76a -7.1669 87a 0.3581 3.83
77a -6.6949 87a 0.3581 3.1
78a -6.6771 90a 0.8147 1.16
79a -6.5131 88a 0.4384 4.38
79a -6.5131 89a 0.6833 14.43
79a -6.5131 90a 0.8147 8.23
80a -6.0930 91a 0.8678 2.77
80a -6.0930 93a 1.0691 4.18

55 singlet∆E (eV): 6.56Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 81a -1.0589 9.6
73a -8.2724 82a -0.8548 6.54
73a -8.2724 84a -0.4960 1.53
74a -8.1624 81a -1.0589 10.78
74a -8.1624 82a -0.8548 35.9
74a -8.1624 84a -0.4960 3.46
77a -6.6949 86a 0.1468 1.78
78a -6.6771 88a 0.4384 23.27

56 singlet∆E (eV): 6.56Osc. strength : 7.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 81a -1.0589 4.35
73a -8.2724 82a -0.8548 2.68
74a -8.1624 81a -1.0589 4.98
74a -8.1624 82a -0.8548 15.81
74a -8.1624 84a -0.4960 1.1
77a -6.6949 86a 0.1468 3.72
77a -6.6949 92a 0.9994 2.33
77a -6.6949 93a 1.0691 1.07
77a -6.6949 95a 1.1253 1.07
78a -6.6771 88a 0.4384 51.36

57 singlet∆E (eV): 6.57Osc. strength : 4.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 88a 0.4384 73.49
77a -6.6949 89a 0.6833 2.39
77a -6.6949 90a 0.8147 1.7
77a -6.6949 94a 1.0892 1.16
77a -6.6949 97a 1.5126 1.71
78a -6.6771 86a 0.1468 5.58
78a -6.6771 92a 0.9994 3.97
78a -6.6771 93a 1.0691 1.75
78a -6.6771 95a 1.1253 1.71

58 singlet∆E (eV): 6.60Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 81a -1.0589 3.62
75a -7.3194 85a -0.1299 6.79
79a -6.5131 88a 0.4384 1.81
79a -6.5131 89a 0.6833 46.33
79a -6.5131 93a 1.0691 2.29
80a -6.0930 91a 0.8678 3.72
80a -6.0930 92a 0.9994 7.15
80a -6.0930 95a 1.1253 12.96
80a -6.0930 96a 1.3837 3.68

59 singlet∆E (eV): 6.64Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 2.84
72a -8.3561 81a -1.0589 2.48
72a -8.3561 82a -0.8548 3.04
73a -8.2724 81a -1.0589 16.22
73a -8.2724 82a -0.8548 50.47
73a -8.2724 83a -0.6442 1.49
73a -8.2724 84a -0.4960 4
74a -8.1624 81a -1.0589 5.16
74a -8.1624 82a -0.8548 5.43
74a -8.1624 84a -0.4960 2.66

60 singlet∆E (eV): 6.66Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 1.76
72a -8.3561 81a -1.0589 2.23
75a -7.3194 85a -0.1299 12.06
76a -7.1669 86a 0.1468 2.64
76a -7.1669 87a 0.3581 2.85
79a -6.5131 90a 0.8147 33.49
79a -6.5131 92a 0.9994 6.77
79a -6.5131 93a 1.0691 7.23
79a -6.5131 94a 1.0892 1.07
80a -6.0930 92a 0.9994 1.84

61 singlet∆E (eV): 6.68Osc. strength : 2.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 6.97
72a -8.3561 82a -0.8548 3.46
73a -8.2724 81a -1.0589 1.45
73a -8.2724 82a -0.8548 3.46
75a -7.3194 83a -0.6442 1.24
75a -7.3194 85a -0.1299 2.92
75a -7.3194 86a 0.1468 7.72
75a -7.3194 87a 0.3581 1.52
76a -7.1669 85a -0.1299 4.89
76a -7.1669 86a 0.1468 7.33

62 singlet∆E (eV): 6.74Osc. strength : 2.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 5.95
72a -8.3561 82a -0.8548 5.02
72a -8.3561 83a -0.6442 2.61
75a -7.3194 83a -0.6442 1.19
75a -7.3194 85a -0.1299 5.29
75a -7.3194 86a 0.1468 3.7
75a -7.3194 87a 0.3581 3.08
76a -7.1669 85a -0.1299 1.24
76a -7.1669 86a 0.1468 12.69
76a -7.1669 88a 0.4384 3.78

63 singlet∆E (eV): 6.74Osc. strength : 3.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 10.33
72a -8.3561 82a -0.8548 4.65
72a -8.3561 83a -0.6442 1.03
73a -8.2724 82a -0.8548 1.04
75a -7.3194 83a -0.6442 1.71
75a -7.3194 85a -0.1299 7.73
76a -7.1669 84a -0.4960 1.1
76a -7.1669 85a -0.1299 1.57
76a -7.1669 86a 0.1468 32.33
76a -7.1669 88a 0.4384 1.97

64 singlet∆E (eV): 6.76Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 89a 0.6833 1.1
76a -7.1669 86a 0.1468 1.5
76a -7.1669 87a 0.3581 1.79
77a -6.6949 87a 0.3581 4.21
78a -6.6771 89a 0.6833 3.68
78a -6.6771 90a 0.8147 1.04
79a -6.5131 89a 0.6833 10.53
79a -6.5131 90a 0.8147 2.16
79a -6.5131 92a 0.9994 2.99
79a -6.5131 93a 1.0691 3.58

65 singlet∆E (eV): 6.78Osc. strength : 5.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 4.69
72a -8.3561 82a -0.8548 1.6
72a -8.3561 83a -0.6442 6.78
73a -8.2724 84a -0.4960 2.1
74a -8.1624 83a -0.6442 2.11
74a -8.1624 84a -0.4960 1.01
75a -7.3194 85a -0.1299 1.23
75a -7.3194 86a 0.1468 16.04
76a -7.1669 85a -0.1299 1.92
76a -7.1669 86a 0.1468 1.88

66 singlet∆E (eV): 6.80Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 82a -0.8548 2.19
72a -8.3561 83a -0.6442 2.32
75a -7.3194 86a 0.1468 4.17
77a -6.6949 86a 0.1468 1.34
77a -6.6949 87a 0.3581 12.34
77a -6.6949 90a 0.8147 1.12
77a -6.6949 92a 0.9994 1.17
77a -6.6949 95a 1.1253 1.79
77a -6.6949 96a 1.3837 1.28
78a -6.6771 89a 0.6833 34.63

67 singlet∆E (eV): 6.80Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 4.35
72a -8.3561 82a -0.8548 1.13
72a -8.3561 83a -0.6442 1.09
73a -8.2724 83a -0.6442 2.53
73a -8.2724 84a -0.4960 13.89
74a -8.1624 81a -1.0589 1.59
74a -8.1624 82a -0.8548 1.32
74a -8.1624 83a -0.6442 20.3
74a -8.1624 84a -0.4960 29.14
75a -7.3194 87a 0.3581 1.56

68 singlet∆E (eV): 6.81Osc. strength : 6.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 7.55
73a -8.2724 82a -0.8548 1.26
73a -8.2724 83a -0.6442 6.94
74a -8.1624 83a -0.6442 2.28
74a -8.1624 84a -0.4960 12.43
75a -7.3194 87a 0.3581 6.65
76a -7.1669 87a 0.3581 2.33
76a -7.1669 89a 0.6833 3.14
77a -6.6949 89a 0.6833 3.01
79a -6.5131 90a 0.8147 2.96

69 singlet∆E (eV): 6.82Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 6.41
72a -8.3561 82a -0.8548 3.48
73a -8.2724 83a -0.6442 3.8
74a -8.1624 84a -0.4960 1.91
75a -7.3194 87a 0.3581 3.44
75a -7.3194 89a 0.6833 1.52
76a -7.1669 87a 0.3581 7.41
76a -7.1669 89a 0.6833 2.53
76a -7.1669 91a 0.8678 2.2
78a -6.6771 90a 0.8147 1.46

70 singlet∆E (eV): 6.83Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 5.1
72a -8.3561 82a -0.8548 5.32
72a -8.3561 83a -0.6442 2.86
73a -8.2724 83a -0.6442 5.22
73a -8.2724 84a -0.4960 1.24
74a -8.1624 84a -0.4960 1.91
75a -7.3194 86a 0.1468 22.43
76a -7.1669 85a -0.1299 3.15
76a -7.1669 87a 0.3581 8.18
76a -7.1669 88a 0.4384 2.64

71 singlet∆E (eV): 6.83Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 3.51
72a -8.3561 82a -0.8548 16.64
72a -8.3561 83a -0.6442 7.42
73a -8.2724 83a -0.6442 2.29
74a -8.1624 84a -0.4960 1.88
75a -7.3194 86a 0.1468 3.99
75a -7.3194 87a 0.3581 1.28
76a -7.1669 87a 0.3581 2.37
76a -7.1669 89a 0.6833 1.22
77a -6.6949 87a 0.3581 1.61

72 singlet∆E (eV): 6.85Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 9.23
72a -8.3561 82a -0.8548 6.99
73a -8.2724 82a -0.8548 1.69
73a -8.2724 83a -0.6442 18.47
73a -8.2724 84a -0.4960 15.35
74a -8.1624 83a -0.6442 5.55
74a -8.1624 84a -0.4960 2.42
75a -7.3194 86a 0.1468 2.1
76a -7.1669 87a 0.3581 16.82
79a -6.5131 91a 0.8678 3.17

73 singlet∆E (eV): 6.85Osc. strength : 5.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 5.14
72a -8.3561 82a -0.8548 3.2
73a -8.2724 82a -0.8548 1.1
73a -8.2724 83a -0.6442 9.88
73a -8.2724 84a -0.4960 9.24
74a -8.1624 83a -0.6442 3.5
74a -8.1624 84a -0.4960 1.09
76a -7.1669 87a 0.3581 22.63
76a -7.1669 93a 1.0691 1.1
77a -6.6949 89a 0.6833 2.63

74 singlet∆E (eV): 6.86Osc. strength : 5.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 1.32
71a -8.5097 85a -0.1299 1.03
72a -8.3561 83a -0.6442 3.14
75a -7.3194 87a 0.3581 22.98
76a -7.1669 87a 0.3581 8.75
76a -7.1669 88a 0.4384 1.43
76a -7.1669 89a 0.6833 3.49
76a -7.1669 90a 0.8147 3.5
77a -6.6949 89a 0.6833 3.47
79a -6.5131 90a 0.8147 1.05

75 singlet∆E (eV): 6.89Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 82a -0.8548 6.37
71a -8.5097 83a -0.6442 1.26
72a -8.3561 81a -1.0589 1.85
77a -6.6949 86a 0.1468 4.18
77a -6.6949 87a 0.3581 1.43
77a -6.6949 89a 0.6833 1.68
77a -6.6949 90a 0.8147 6.14
77a -6.6949 91a 0.8678 2.45
77a -6.6949 92a 0.9994 2.62
77a -6.6949 93a 1.0691 4.48

76 singlet∆E (eV): 6.91Osc. strength : 6.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 82a -0.8548 5.58
72a -8.3561 81a -1.0589 1.25
75a -7.3194 86a 0.1468 2.05
77a -6.6949 89a 0.6833 1.4
77a -6.6949 90a 0.8147 30.78
77a -6.6949 92a 0.9994 2.42
77a -6.6949 93a 1.0691 14.23
77a -6.6949 95a 1.1253 2.31
78a -6.6771 86a 0.1468 2.77
78a -6.6771 87a 0.3581 1.64

77 singlet∆E (eV): 6.92Osc. strength : 6.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 82a -0.8548 18.73
72a -8.3561 81a -1.0589 4.28
72a -8.3561 82a -0.8548 3.58
72a -8.3561 83a -0.6442 6.57
76a -7.1669 88a 0.4384 1.08
77a -6.6949 90a 0.8147 1.39
77a -6.6949 93a 1.0691 1.08
78a -6.6771 90a 0.8147 10.04
78a -6.6771 93a 1.0691 5.26
78a -6.6771 95a 1.1253 1.61

78 singlet∆E (eV): 6.94Osc. strength : 1.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 2.48
71a -8.5097 82a -0.8548 2.62
71a -8.5097 84a -0.4960 1.41
72a -8.3561 82a -0.8548 15.9
72a -8.3561 83a -0.6442 47.54
73a -8.2724 84a -0.4960 1.99
75a -7.3194 87a 0.3581 4
77a -6.6949 90a 0.8147 1.6
79a -6.5131 94a 1.0892 2.71
79a -6.5131 95a 1.1253 1.7

79 singlet∆E (eV): 6.95Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 82a -0.8548 5.34
75a -7.3194 87a 0.3581 5.66
77a -6.6949 90a 0.8147 2.61
79a -6.5131 91a 0.8678 1.48
79a -6.5131 92a 0.9994 20.72
79a -6.5131 93a 1.0691 8.07
80a -6.0930 96a 1.3837 2.69
80a -6.0930 97a 1.5126 40.42

80 singlet∆E (eV): 6.97Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 82a -0.8548 37.07
71a -8.5097 83a -0.6442 4.34
72a -8.3561 81a -1.0589 2.17
76a -7.1669 87a 0.3581 1.05
78a -6.6771 90a 0.8147 1.73
79a -6.5131 92a 0.9994 1.32
79a -6.5131 94a 1.0892 20.96
80a -6.0930 96a 1.3837 13.48
80a -6.0930 97a 1.5126 4.39

81 singlet∆E (eV): 7.00Osc. strength : 9.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 81a -1.0589 1.42
72a -8.3561 82a -0.8548 1.87
72a -8.3561 83a -0.6442 1.27
75a -7.3194 86a 0.1468 8.79
76a -7.1669 88a 0.4384 57.48
79a -6.5131 92a 0.9994 3.02
79a -6.5131 95a 1.1253 6.73
80a -6.0930 97a 1.5126 1.61

82 singlet∆E (eV): 7.01Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 82a -0.8548 1.41
72a -8.3561 83a -0.6442 1.95
75a -7.3194 87a 0.3581 12.57
75a -7.3194 91a 0.8678 1.39
76a -7.1669 88a 0.4384 11.72
76a -7.1669 89a 0.6833 2.18
77a -6.6949 88a 0.4384 1.15
77a -6.6949 92a 0.9994 1.47
77a -6.6949 94a 1.0892 1.66
78a -6.6771 91a 0.8678 1.83

83 singlet∆E (eV): 7.02Osc. strength : 9.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 83a -0.6442 8.04
72a -8.3561 84a -0.4960 5.12
75a -7.3194 88a 0.4384 2.88
76a -7.1669 88a 0.4384 3.72
77a -6.6949 91a 0.8678 5.36
77a -6.6949 92a 0.9994 11.33
77a -6.6949 94a 1.0892 1.38
77a -6.6949 95a 1.1253 2.39
77a -6.6949 96a 1.3837 2.59
77a -6.6949 98a 1.7751 2.23

84 singlet∆E (eV): 7.03Osc. strength : 7.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 82a -0.8548 2.53
71a -8.5097 83a -0.6442 7.03
72a -8.3561 84a -0.4960 6.23
75a -7.3194 88a 0.4384 7.75
77a -6.6949 88a 0.4384 2.27
77a -6.6949 91a 0.8678 1.48
77a -6.6949 92a 0.9994 7.61
77a -6.6949 93a 1.0691 1.35
77a -6.6949 94a 1.0892 11.6
77a -6.6949 95a 1.1253 2.7

85 singlet∆E (eV): 7.05Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 82a -0.8548 3.15
71a -8.5097 83a -0.6442 15.79
72a -8.3561 84a -0.4960 8.12
75a -7.3194 88a 0.4384 8.38
77a -6.6949 91a 0.8678 1.65
77a -6.6949 93a 1.0691 5.37
77a -6.6949 94a 1.0892 10.53
78a -6.6771 90a 0.8147 3.92
78a -6.6771 93a 1.0691 5.4
78a -6.6771 94a 1.0892 15.92

86 singlet∆E (eV): 7.08Osc. strength : 2.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 88a 0.4384 4.26
77a -6.6949 88a 0.4384 2.97
77a -6.6949 89a 0.6833 2.71
77a -6.6949 91a 0.8678 6.13
77a -6.6949 92a 0.9994 5.2
77a -6.6949 93a 1.0691 8.58
77a -6.6949 94a 1.0892 25.31
77a -6.6949 96a 1.3837 1.66
77a -6.6949 97a 1.5126 1.25
77a -6.6949 99a 1.8485 2.23

87 singlet∆E (eV): 7.09Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 84a -0.4960 21.09
75a -7.3194 88a 0.4384 14.87
77a -6.6949 88a 0.4384 1.88
77a -6.6949 89a 0.6833 1.44
77a -6.6949 91a 0.8678 3.45
77a -6.6949 92a 0.9994 7.27
77a -6.6949 93a 1.0691 1.16
77a -6.6949 94a 1.0892 4.45
77a -6.6949 95a 1.1253 1.81
78a -6.6771 88a 0.4384 2.19

88 singlet∆E (eV): 7.10Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 83a -0.6442 45.38
71a -8.5097 84a -0.4960 1.13
72a -8.3561 84a -0.4960 32.23
75a -7.3194 88a 0.4384 6.37
77a -6.6949 94a 1.0892 1.78
78a -6.6771 92a 0.9994 1.04

89 singlet∆E (eV): 7.10Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 83a -0.6442 5.85
72a -8.3561 84a -0.4960 12.67
74a -8.1624 85a -0.1299 1.67
75a -7.3194 88a 0.4384 28.76
76a -7.1669 86a 0.1468 1.32
77a -6.6949 91a 0.8678 3.14
77a -6.6949 92a 0.9994 7.28
77a -6.6949 93a 1.0691 2.1
78a -6.6771 88a 0.4384 1.75
78a -6.6771 89a 0.6833 1.37

90 singlet∆E (eV): 7.17Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 84a -0.4960 15.27
74a -8.1624 85a -0.1299 5.69
75a -7.3194 87a 0.3581 11.75
75a -7.3194 91a 0.8678 1.08
75a -7.3194 92a 0.9994 1.47
76a -7.1669 89a 0.6833 11.9
76a -7.1669 94a 1.0892 1.31
77a -6.6949 92a 0.9994 1.06
78a -6.6771 92a 0.9994 1.85
78a -6.6771 95a 1.1253 1.63

91 singlet∆E (eV): 7.19Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 83a -0.6442 1.17
71a -8.5097 84a -0.4960 56.5
72a -8.3561 83a -0.6442 1.97
75a -7.3194 87a 0.3581 3.22
76a -7.1669 89a 0.6833 3.12
79a -6.5131 96a 1.3837 10.14
80a -6.0930 98a 1.7751 8.6

92 singlet∆E (eV): 7.20Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 84a -0.4960 12.35
73a -8.2724 85a -0.1299 1.33
74a -8.1624 85a -0.1299 2.57
75a -7.3194 89a 0.6833 1.21
79a -6.5131 94a 1.0892 4.4
79a -6.5131 97a 1.5126 4.36
80a -6.0930 98a 1.7751 57.13
80a -6.0930 99a 1.8485 1.54

93 singlet∆E (eV): 7.21Osc. strength : 3.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 85a -0.1299 4.99
73a -8.2724 87a 0.3581 1.9
74a -8.1624 85a -0.1299 14.5
75a -7.3194 87a 0.3581 1.6
75a -7.3194 88a 0.4384 2.39
76a -7.1669 89a 0.6833 1.75
77a -6.6949 89a 0.6833 1.22
77a -6.6949 91a 0.8678 2.89
77a -6.6949 92a 0.9994 8.06
77a -6.6949 95a 1.1253 6.43

94 singlet∆E (eV): 7.21Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 84a -0.4960 1.21
73a -8.2724 85a -0.1299 2.56
74a -8.1624 85a -0.1299 41.33
74a -8.1624 86a 0.1468 1.66
74a -8.1624 87a 0.3581 2.43
77a -6.6949 89a 0.6833 4.14
77a -6.6949 93a 1.0691 2.45
77a -6.6949 95a 1.1253 1.15
78a -6.6771 91a 0.8678 4.93
78a -6.6771 92a 0.9994 10.19

95 singlet∆E (eV): 7.25Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 85a -0.1299 1.4
74a -8.1624 85a -0.1299 6.2
75a -7.3194 89a 0.6833 1.71
75a -7.3194 91a 0.8678 2.82
75a -7.3194 93a 1.0691 1.49
76a -7.1669 89a 0.6833 21.95
76a -7.1669 90a 0.8147 13.75
76a -7.1669 91a 0.8678 4.35
77a -6.6949 91a 0.8678 2.87
77a -6.6949 92a 0.9994 2.64

96 singlet∆E (eV): 7.25Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 85a -0.1299 2.73
74a -8.1624 85a -0.1299 8.69
75a -7.3194 91a 0.8678 1.41
76a -7.1669 89a 0.6833 7.16
76a -7.1669 90a 0.8147 4.36
77a -6.6949 91a 0.8678 7.76
77a -6.6949 92a 0.9994 8.95
77a -6.6949 95a 1.1253 17.31
77a -6.6949 98a 1.7751 1.36
78a -6.6771 89a 0.6833 2.66

97 singlet∆E (eV): 7.27Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 88a 0.4384 1.14
75a -7.3194 89a 0.6833 3.27
75a -7.3194 90a 0.8147 2.74
76a -7.1669 90a 0.8147 1.12
76a -7.1669 91a 0.8678 5.89
76a -7.1669 92a 0.9994 2.15
77a -6.6949 90a 0.8147 1.3
77a -6.6949 91a 0.8678 6.24
77a -6.6949 92a 0.9994 1.62
77a -6.6949 95a 1.1253 5.92

98 singlet∆E (eV): 7.28Osc. strength : 4.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 85a -0.1299 1.86
75a -7.3194 87a 0.3581 1.69
75a -7.3194 91a 0.8678 2.12
75a -7.3194 95a 1.1253 1.09
76a -7.1669 89a 0.6833 2.58
76a -7.1669 90a 0.8147 3.85
76a -7.1669 92a 0.9994 1.22
76a -7.1669 93a 1.0691 2.29
76a -7.1669 94a 1.0892 1.14
77a -6.6949 90a 0.8147 2.99

99 singlet∆E (eV): 7.29Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 84a -0.4960 1.11
73a -8.2724 85a -0.1299 51.14
73a -8.2724 87a 0.3581 1.51
74a -8.1624 86a 0.1468 2.98
74a -8.1624 87a 0.3581 4.7
75a -7.3194 89a 0.6833 3.74
76a -7.1669 91a 0.8678 1.95
78a -6.6771 91a 0.8678 1.43
78a -6.6771 92a 0.9994 4.38
78a -6.6771 95a 1.1253 5.08

100 singlet∆E (eV): 7.30Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 84a -0.4960 1.13
73a -8.2724 85a -0.1299 6.3
75a -7.3194 89a 0.6833 3.69
75a -7.3194 90a 0.8147 2.98
75a -7.3194 93a 1.0691 2.38
76a -7.1669 89a 0.6833 7.17
76a -7.1669 91a 0.8678 11.61
76a -7.1669 93a 1.0691 5.95
77a -6.6949 90a 0.8147 3.99
77a -6.6949 92a 0.9994 2.69

101 singlet∆E (eV): 7.30Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -7.1669 90a 0.8147 2.77
76a -7.1669 91a 0.8678 4.03
77a -6.6949 90a 0.8147 8.78
77a -6.6949 91a 0.8678 4.06
77a -6.6949 93a 1.0691 11.18
77a -6.6949 94a 1.0892 1.56
77a -6.6949 97a 1.5126 1.11
78a -6.6771 90a 0.8147 1.47
78a -6.6771 91a 0.8678 9.04
78a -6.6771 93a 1.0691 5.92

102 singlet∆E (eV): 7.31Osc. strength : 7.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 85a -0.1299 1.4
75a -7.3194 89a 0.6833 7.2
75a -7.3194 91a 0.8678 1.29
76a -7.1669 87a 0.3581 1.16
76a -7.1669 90a 0.8147 2.5
76a -7.1669 91a 0.8678 1.57
76a -7.1669 92a 0.9994 2.54
77a -6.6949 91a 0.8678 8.65
77a -6.6949 93a 1.0691 1.25
77a -6.6949 95a 1.1253 21.39

103 singlet∆E (eV): 7.33Osc. strength : 3.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 86a 0.1468 1.31
72a -8.3561 85a -0.1299 7.09
75a -7.3194 89a 0.6833 11.89
75a -7.3194 91a 0.8678 2.93
76a -7.1669 87a 0.3581 3.23
76a -7.1669 89a 0.6833 1.76
76a -7.1669 90a 0.8147 3.41
76a -7.1669 92a 0.9994 2.64
76a -7.1669 93a 1.0691 7.89
77a -6.6949 93a 1.0691 1.17

104 singlet∆E (eV): 7.35Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 88a 0.4384 1.64
75a -7.3194 90a 0.8147 3.89
76a -7.1669 91a 0.8678 3.85
76a -7.1669 92a 0.9994 2.34
76a -7.1669 93a 1.0691 5.82
79a -6.5131 96a 1.3837 4.3
79a -6.5131 97a 1.5126 15.52
80a -6.0930 98a 1.7751 4.56
80a -6.0930 99a 1.8485 1.5
80a -6.0930 100a 1.8968 34.26

105 singlet∆E (eV): 7.35Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 86a 0.1468 5.16
72a -8.3561 85a -0.1299 32.43
75a -7.3194 87a 0.3581 1.4
75a -7.3194 89a 0.6833 4.47
75a -7.3194 90a 0.8147 4.92
75a -7.3194 91a 0.8678 2.26
75a -7.3194 92a 0.9994 2.04
75a -7.3194 95a 1.1253 1.78
76a -7.1669 87a 0.3581 4.62
76a -7.1669 89a 0.6833 3.55

106 singlet∆E (eV): 7.37Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 87a 0.3581 2.72
75a -7.3194 92a 0.9994 3.04
76a -7.1669 89a 0.6833 3.02
76a -7.1669 90a 0.8147 30.8
76a -7.1669 92a 0.9994 2.37
76a -7.1669 93a 1.0691 12.51
76a -7.1669 94a 1.0892 1.19
76a -7.1669 95a 1.1253 2.74
79a -6.5131 96a 1.3837 8.87
79a -6.5131 99a 1.8485 1.27

107 singlet∆E (eV): 7.38Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 86a 0.1468 2.38
72a -8.3561 85a -0.1299 36.24
75a -7.3194 89a 0.6833 17.07
75a -7.3194 90a 0.8147 10.56
76a -7.1669 90a 0.8147 1.24
76a -7.1669 91a 0.8678 2.05
76a -7.1669 92a 0.9994 1.7
76a -7.1669 95a 1.1253 5.91
76a -7.1669 96a 1.3837 1.71
79a -6.5131 100a 1.8968 2.23

108 singlet∆E (eV): 7.41Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 85a -0.1299 1.07
75a -7.3194 89a 0.6833 5.63
75a -7.3194 92a 0.9994 1.96
76a -7.1669 92a 0.9994 1.14
76a -7.1669 93a 1.0691 3.05
76a -7.1669 94a 1.0892 2.69
76a -7.1669 95a 1.1253 2.48
79a -6.5131 96a 1.3837 9.02
80a -6.0930 99a 1.8485 2.85
80a -6.0930 100a 1.8968 10.79

109 singlet∆E (eV): 7.44Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 89a 0.6833 9.57
75a -7.3194 90a 0.8147 26.44
75a -7.3194 92a 0.9994 5.11
75a -7.3194 93a 1.0691 17.92
75a -7.3194 95a 1.1253 2.46
76a -7.1669 86a 0.1468 1.73
76a -7.1669 92a 0.9994 7.35
76a -7.1669 93a 1.0691 3.38
79a -6.5131 97a 1.5126 2.5
80a -6.0930 99a 1.8485 1.37

110 singlet∆E (eV): 7.45Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 85a -0.1299 15.93
72a -8.3561 86a 0.1468 5.87
75a -7.3194 87a 0.3581 1.08
75a -7.3194 91a 0.8678 3.2
75a -7.3194 93a 1.0691 1.19
75a -7.3194 96a 1.3837 2.35
76a -7.1669 90a 0.8147 5.91
76a -7.1669 94a 1.0892 20.4
77a -6.6949 96a 1.3837 1.94
78a -6.6771 96a 1.3837 3.76

111 singlet∆E (eV): 7.46Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 85a -0.1299 45.56
72a -8.3561 86a 0.1468 15.93
75a -7.3194 87a 0.3581 1.33
75a -7.3194 91a 0.8678 1.82
76a -7.1669 89a 0.6833 1.63
76a -7.1669 94a 1.0892 6.14
77a -6.6949 96a 1.3837 1.93
78a -6.6771 96a 1.3837 2.58
79a -6.5131 98a 1.7751 2.96
80a -6.0930 101a 1.9467 1.6

112 singlet∆E (eV): 7.47Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 85a -0.1299 1.15
75a -7.3194 91a 0.8678 1.08
75a -7.3194 93a 1.0691 1.31
76a -7.1669 91a 0.8678 1.6
76a -7.1669 93a 1.0691 2.06
76a -7.1669 94a 1.0892 7.84
76a -7.1669 97a 1.5126 1.51
77a -6.6949 92a 0.9994 1.38
77a -6.6949 94a 1.0892 3.93
77a -6.6949 95a 1.1253 1.4

113 singlet∆E (eV): 7.49Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 88a 0.4384 1.59
75a -7.3194 90a 0.8147 1.35
75a -7.3194 94a 1.0892 1.7
75a -7.3194 97a 1.5126 1.1
76a -7.1669 91a 0.8678 5.88
76a -7.1669 92a 0.9994 4
76a -7.1669 94a 1.0892 1.56
77a -6.6949 92a 0.9994 1.65
77a -6.6949 94a 1.0892 6.88
77a -6.6949 96a 1.3837 22.55

114 singlet∆E (eV): 7.51Osc. strength : 4.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 94a 1.0892 3.11
76a -7.1669 91a 0.8678 3.87
76a -7.1669 92a 0.9994 4.87
76a -7.1669 93a 1.0691 1.39
77a -6.6949 92a 0.9994 2.12
77a -6.6949 94a 1.0892 2.57
77a -6.6949 95a 1.1253 3.07
77a -6.6949 96a 1.3837 3.4
77a -6.6949 97a 1.5126 16.54
77a -6.6949 99a 1.8485 1.24

115 singlet∆E (eV): 7.52Osc. strength : 5.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 88a 0.4384 1.69
75a -7.3194 89a 0.6833 1.29
75a -7.3194 90a 0.8147 5.17
75a -7.3194 94a 1.0892 6.62
76a -7.1669 91a 0.8678 12.44
76a -7.1669 92a 0.9994 4.31
76a -7.1669 93a 1.0691 2.74
76a -7.1669 95a 1.1253 2.13
76a -7.1669 96a 1.3837 1.57
77a -6.6949 96a 1.3837 37.32

116 singlet∆E (eV): 7.54Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -6.6949 92a 0.9994 2.34
77a -6.6949 93a 1.0691 7.7
77a -6.6949 97a 1.5126 27.2
77a -6.6949 98a 1.7751 4.01
77a -6.6949 99a 1.8485 4.69
77a -6.6949 101a 1.9467 1.09
77a -6.6949 105a 2.3573 1.31
78a -6.6771 92a 0.9994 1.8
78a -6.6771 93a 1.0691 4.45
78a -6.6771 96a 1.3837 1.12

117 singlet∆E (eV): 7.56Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 90a 0.8147 1.73
75a -7.3194 91a 0.8678 1.21
76a -7.1669 92a 0.9994 1.39
76a -7.1669 94a 1.0892 2.3
77a -6.6949 97a 1.5126 2.34
78a -6.6771 97a 1.5126 2.01
79a -6.5131 98a 1.7751 2.29
79a -6.5131 100a 1.8968 1.95
80a -6.0930 100a 1.8968 1.27
80a -6.0930 102a 2.1793 38.1

118 singlet∆E (eV): 7.61Osc. strength : 9.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 89a 0.6833 5.07
75a -7.3194 90a 0.8147 8.65
75a -7.3194 91a 0.8678 6.23
75a -7.3194 92a 0.9994 10.91
75a -7.3194 94a 1.0892 5.22
75a -7.3194 95a 1.1253 2.19
76a -7.1669 90a 0.8147 1.12
76a -7.1669 92a 0.9994 6.8
76a -7.1669 95a 1.1253 2.69
79a -6.5131 97a 1.5126 1.59

119 singlet∆E (eV): 7.61Osc. strength : 3.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 92a 0.9994 7.16
75a -7.3194 94a 1.0892 17.65
75a -7.3194 95a 1.1253 1.21
76a -7.1669 91a 0.8678 2.5
76a -7.1669 92a 0.9994 8.99
76a -7.1669 93a 1.0691 1.67
76a -7.1669 94a 1.0892 7.66
76a -7.1669 95a 1.1253 3.18
76a -7.1669 96a 1.3837 4.52
76a -7.1669 98a 1.7751 1.23

120 singlet∆E (eV): 7.62Osc. strength : 5.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1624 86a 0.1468 4.85
75a -7.3194 90a 0.8147 1.15
75a -7.3194 91a 0.8678 17.31
75a -7.3194 92a 0.9994 3.89
75a -7.3194 93a 1.0691 8.11
75a -7.3194 94a 1.0892 3.8
75a -7.3194 95a 1.1253 1.83
76a -7.1669 88a 0.4384 2
76a -7.1669 92a 0.9994 3.5
76a -7.1669 95a 1.1253 1.06

121 singlet∆E (eV): 7.63Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 91a 0.8678 3.94
76a -7.1669 92a 0.9994 3.04
79a -6.5131 97a 1.5126 6.5
79a -6.5131 98a 1.7751 3.61
80a -6.0930 99a 1.8485 1.34
80a -6.0930 102a 2.1793 25.35
80a -6.0930 103a 2.2458 42.55
80a -6.0930 105a 2.3573 1.65

122 singlet∆E (eV): 7.65Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 88a 0.4384 1.47
75a -7.3194 89a 0.6833 1.61
75a -7.3194 92a 0.9994 7.6
75a -7.3194 93a 1.0691 1.01
75a -7.3194 94a 1.0892 15.62
76a -7.1669 89a 0.6833 1.42
76a -7.1669 91a 0.8678 2.73
76a -7.1669 92a 0.9994 6.92
76a -7.1669 93a 1.0691 2.95
76a -7.1669 94a 1.0892 13.33

123 singlet∆E (eV): 7.67Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 85a -0.1299 2.17
74a -8.1624 86a 0.1468 52.15
75a -7.3194 91a 0.8678 6.78
75a -7.3194 92a 0.9994 1.62
75a -7.3194 93a 1.0691 3.59
76a -7.1669 92a 0.9994 2.17
76a -7.1669 94a 1.0892 2.83
76a -7.1669 95a 1.1253 7.05
80a -6.0930 103a 2.2458 1.51
80a -6.0930 105a 2.3573 1.24

124 singlet∆E (eV): 7.68Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 85a -0.1299 1.07
74a -8.1624 86a 0.1468 25.89
75a -7.3194 89a 0.6833 1.05
75a -7.3194 91a 0.8678 4.76
75a -7.3194 93a 1.0691 2.65
76a -7.1669 92a 0.9994 2.03
76a -7.1669 94a 1.0892 4.36
76a -7.1669 95a 1.1253 7.76
77a -6.6949 94a 1.0892 1.37
77a -6.6949 100a 1.8968 1.28

125 singlet∆E (eV): 7.71Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 81a -1.0589 56.87
70a -9.6530 82a -0.8548 2.02
70a -9.6530 84a -0.4960 1.09
77a -6.6949 98a 1.7751 2.81
77a -6.6949 99a 1.8485 2.06
78a -6.6771 100a 1.8968 1.07
79a -6.5131 99a 1.8485 9.73
80a -6.0930 105a 2.3573 8.52
80a -6.0930 106a 2.5165 1.13

126 singlet∆E (eV): 7.71Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 81a -1.0589 1.4
75a -7.3194 91a 0.8678 1.56
76a -7.1669 92a 0.9994 2.21
76a -7.1669 95a 1.1253 2.62
77a -6.6949 94a 1.0892 1.65
77a -6.6949 98a 1.7751 8.34
77a -6.6949 99a 1.8485 1.51
77a -6.6949 100a 1.8968 1.36
78a -6.6771 98a 1.7751 7.78
78a -6.6771 99a 1.8485 1.48

127 singlet∆E (eV): 7.72Osc. strength : 5.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 81a -1.0589 30.09
73a -8.2724 86a 0.1468 2.65
75a -7.3194 95a 1.1253 1.4
77a -6.6949 98a 1.7751 8.27
77a -6.6949 99a 1.8485 5.5
78a -6.6771 94a 1.0892 1.47
78a -6.6771 98a 1.7751 1.56
78a -6.6771 100a 1.8968 2.12
79a -6.5131 99a 1.8485 6.84
80a -6.0930 104a 2.3182 3.26

128 singlet∆E (eV): 7.73Osc. strength : 6.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 86a 0.1468 2.77
75a -7.3194 94a 1.0892 1.76
76a -7.1669 92a 0.9994 1.09
77a -6.6949 98a 1.7751 9.19
77a -6.6949 99a 1.8485 5.19
78a -6.6771 94a 1.0892 1.26
78a -6.6771 98a 1.7751 2.09
78a -6.6771 100a 1.8968 2.4
79a -6.5131 98a 1.7751 11.22
79a -6.5131 100a 1.8968 3.43

129 singlet∆E (eV): 7.75Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 87a 0.3581 1.3
73a -8.2724 86a 0.1468 3.47
75a -7.3194 90a 0.8147 1.72
75a -7.3194 91a 0.8678 8.66
75a -7.3194 92a 0.9994 25.5
75a -7.3194 95a 1.1253 16.48
76a -7.1669 89a 0.6833 2.78
76a -7.1669 93a 1.0691 2.27
76a -7.1669 94a 1.0892 3.93
76a -7.1669 95a 1.1253 5.25

130 singlet∆E (eV): 7.75Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 86a 0.1468 6.54
74a -8.1624 87a 0.3581 2.22
75a -7.3194 92a 0.9994 1.66
75a -7.3194 95a 1.1253 1.46
76a -7.1669 93a 1.0691 1.11
76a -7.1669 95a 1.1253 4.82
77a -6.6949 94a 1.0892 1.62
77a -6.6949 99a 1.8485 5.6
77a -6.6949 100a 1.8968 1.22
78a -6.6771 96a 1.3837 2.61

131 singlet∆E (eV): 7.76Osc. strength : 9.68E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 86a 0.1468 56.43
74a -8.1624 85a -0.1299 2.33
74a -8.1624 87a 0.3581 6.68
74a -8.1624 89a 0.6833 2.38
77a -6.6949 99a 1.8485 5.95
78a -6.6771 97a 1.5126 1.43
78a -6.6771 99a 1.8485 5.21

132 singlet∆E (eV): 7.79Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1624 85a -0.1299 1.12
74a -8.1624 87a 0.3581 11.36
74a -8.1624 88a 0.4384 1.07
75a -7.3194 91a 0.8678 2.28
75a -7.3194 95a 1.1253 1.73
76a -7.1669 95a 1.1253 7.34
78a -6.6771 96a 1.3837 1.2
78a -6.6771 99a 1.8485 2.36
79a -6.5131 99a 1.8485 2.13
79a -6.5131 100a 1.8968 24.01

133 singlet∆E (eV): 7.79Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 85a -0.1299 7.3
73a -8.2724 86a 0.1468 7.65
74a -8.1624 87a 0.3581 45.1
75a -7.3194 90a 0.8147 1.27
76a -7.1669 92a 0.9994 1.44
79a -6.5131 100a 1.8968 9.29
80a -6.0930 104a 2.3182 7.66
80a -6.0930 106a 2.5165 1.63

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1624 87a 0.3581 7.24
75a -7.3194 90a 0.8147 9.19
75a -7.3194 93a 1.0691 11.73
75a -7.3194 95a 1.1253 15.56
76a -7.1669 90a 0.8147 1.11
76a -7.1669 91a 0.8678 6.39
76a -7.1669 92a 0.9994 4.68
76a -7.1669 93a 1.0691 1.83
76a -7.1669 95a 1.1253 6.35
76a -7.1669 96a 1.3837 4.01

135 singlet∆E (eV): 7.83Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 91a 0.8678 1.07
75a -7.3194 94a 1.0892 1.28
75a -7.3194 95a 1.1253 2.86
76a -7.1669 93a 1.0691 1.17
77a -6.6949 93a 1.0691 1.38
77a -6.6949 97a 1.5126 18.36
77a -6.6949 98a 1.7751 5.54
77a -6.6949 99a 1.8485 10.14
77a -6.6949 100a 1.8968 2.87
77a -6.6949 103a 2.2458 1.27

136 singlet∆E (eV): 7.83Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 82a -0.8548 1.83
70a -9.6530 83a -0.6442 3.8
73a -8.2724 86a 0.1468 1.4
73a -8.2724 87a 0.3581 1.51
75a -7.3194 90a 0.8147 1.66
75a -7.3194 91a 0.8678 9.65
75a -7.3194 93a 1.0691 13.64
75a -7.3194 95a 1.1253 20.33
76a -7.1669 90a 0.8147 4.28
76a -7.1669 93a 1.0691 9.71

137 singlet∆E (eV): 7.84Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 81a -1.0589 1.76
70a -9.6530 82a -0.8548 26.6
70a -9.6530 83a -0.6442 37.3
73a -8.2724 87a 0.3581 1.1
74a -8.1624 88a 0.4384 12.12
77a -6.6949 98a 1.7751 2.27
77a -6.6949 99a 1.8485 1.05
77a -6.6949 100a 1.8968 1.7
78a -6.6771 97a 1.5126 1.83
78a -6.6771 98a 1.7751 1.1

138 singlet∆E (eV): 7.84Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1624 88a 0.4384 8.24
75a -7.3194 90a 0.8147 1.25
75a -7.3194 93a 1.0691 5.07
75a -7.3194 94a 1.0892 6.52
76a -7.1669 91a 0.8678 2.55
76a -7.1669 95a 1.1253 2.11
77a -6.6949 97a 1.5126 2.95
77a -6.6949 99a 1.8485 1.45
78a -6.6771 99a 1.8485 2.1
78a -6.6771 100a 1.8968 2.47

139 singlet∆E (eV): 7.85Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 82a -0.8548 7.18
70a -9.6530 83a -0.6442 11.52
73a -8.2724 85a -0.1299 1.24
73a -8.2724 87a 0.3581 9.77
73a -8.2724 88a 0.4384 1.5
74a -8.1624 85a -0.1299 1.86
74a -8.1624 88a 0.4384 16.14
75a -7.3194 93a 1.0691 1.14
75a -7.3194 95a 1.1253 2.32
76a -7.1669 93a 1.0691 1

140 singlet∆E (eV): 7.85Osc. strength : 6.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 87a 0.3581 3.81
74a -8.1624 85a -0.1299 1.22
74a -8.1624 88a 0.4384 28.43
75a -7.3194 91a 0.8678 1.18
75a -7.3194 93a 1.0691 4.79
76a -7.1669 93a 1.0691 1.54
77a -6.6949 97a 1.5126 1.64
77a -6.6949 98a 1.7751 5.58
77a -6.6949 99a 1.8485 1.51
77a -6.6949 100a 1.8968 2.63

141 singlet∆E (eV): 7.88Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 85a -0.1299 6.35
72a -8.3561 86a 0.1468 13.79
73a -8.2724 85a -0.1299 3.15
73a -8.2724 87a 0.3581 38.46
73a -8.2724 88a 0.4384 1.84
74a -8.1624 88a 0.4384 13.94
74a -8.1624 90a 0.8147 3.07
75a -7.3194 95a 1.1253 2.53
79a -6.5131 101a 1.9467 1.2

142 singlet∆E (eV): 7.88Osc. strength : 3.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 85a -0.1299 17.06
72a -8.3561 85a -0.1299 1.4
72a -8.3561 86a 0.1468 45.03
73a -8.2724 85a -0.1299 1.25
73a -8.2724 87a 0.3581 15.05
74a -8.1624 88a 0.4384 5.28
74a -8.1624 90a 0.8147 1.71

143 singlet∆E (eV): 7.91Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 95a 1.1253 2.82
75a -7.3194 96a 1.3837 2.75
77a -6.6949 98a 1.7751 2.93
77a -6.6949 100a 1.8968 6.31
78a -6.6771 96a 1.3837 1.39
78a -6.6771 98a 1.7751 6.03
78a -6.6771 100a 1.8968 2.13
78a -6.6771 101a 1.9467 1.11
78a -6.6771 104a 2.3182 1.39
79a -6.5131 100a 1.8968 2.06

144 singlet∆E (eV): 7.92Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 94a 1.0892 5.03
76a -7.1669 96a 1.3837 22.74
77a -6.6949 96a 1.3837 2.43
77a -6.6949 98a 1.7751 4.2
77a -6.6949 99a 1.8485 1.03
77a -6.6949 100a 1.8968 1.13
77a -6.6949 104a 2.3182 1.97
78a -6.6771 98a 1.7751 3.45
78a -6.6771 100a 1.8968 16.65
78a -6.6771 101a 1.9467 1.07

145 singlet∆E (eV): 7.94Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 86a 0.1468 2.03
73a -8.2724 88a 0.4384 4.55
75a -7.3194 93a 1.0691 1.65
75a -7.3194 94a 1.0892 7.3
76a -7.1669 96a 1.3837 22.01
77a -6.6949 96a 1.3837 1.55
77a -6.6949 98a 1.7751 3.21
77a -6.6949 103a 2.2458 1.29
77a -6.6949 104a 2.3182 1.7
78a -6.6771 98a 1.7751 1.54

146 singlet∆E (eV): 7.94Osc. strength : 8.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 82a -0.8548 3.24
70a -9.6530 83a -0.6442 4.6
73a -8.2724 88a 0.4384 2.47
77a -6.6949 96a 1.3837 1.45
77a -6.6949 99a 1.8485 9.19
77a -6.6949 100a 1.8968 31.75
77a -6.6949 102a 2.1793 1.08
77a -6.6949 103a 2.2458 2.49
78a -6.6771 96a 1.3837 2.07
78a -6.6771 98a 1.7751 1.49

147 singlet∆E (eV): 7.94Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 85a -0.1299 1.47
71a -8.5097 86a 0.1468 18.89
71a -8.5097 89a 0.6833 3.67
72a -8.3561 85a -0.1299 1.92
72a -8.3561 86a 0.1468 1.91
72a -8.3561 87a 0.3581 51.73
72a -8.3561 88a 0.4384 4.03
76a -7.1669 94a 1.0892 2.58
78a -6.6771 100a 1.8968 1.42

148 singlet∆E (eV): 7.96Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 82a -0.8548 1.09
71a -8.5097 86a 0.1468 26.64
72a -8.3561 85a -0.1299 3.67
72a -8.3561 87a 0.3581 13.7
72a -8.3561 88a 0.4384 3.2
73a -8.2724 87a 0.3581 1.09
73a -8.2724 88a 0.4384 32.09

149 singlet∆E (eV): 7.97Osc. strength : 6.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 86a 0.1468 7.21
72a -8.3561 87a 0.3581 3.55
73a -8.2724 88a 0.4384 14.36
75a -7.3194 92a 0.9994 2.75
76a -7.1669 96a 1.3837 1.7
76a -7.1669 97a 1.5126 10.2
79a -6.5131 99a 1.8485 1.45
79a -6.5131 102a 2.1793 21.21
79a -6.5131 103a 2.2458 4.82
80a -6.0930 106a 2.5165 3.51

150 singlet∆E (eV): 7.98Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 82a -0.8548 2.75
71a -8.5097 86a 0.1468 10.31
72a -8.3561 85a -0.1299 1.49
72a -8.3561 87a 0.3581 6.68
72a -8.3561 88a 0.4384 3.8
73a -8.2724 88a 0.4384 23.86
73a -8.2724 90a 0.8147 1.06
75a -7.3194 94a 1.0892 3.3
75a -7.3194 96a 1.3837 1.59
76a -7.1669 96a 1.3837 7.29

151 singlet∆E (eV): 7.99Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 81a -1.0589 5.16
69a -10.0622 83a -0.6442 1
70a -9.6530 82a -0.8548 36.64
70a -9.6530 83a -0.6442 29.37
70a -9.6530 84a -0.4960 4.77
73a -8.2724 88a 0.4384 1.33
77a -6.6949 100a 1.8968 4.01
80a -6.0930 105a 2.3573 1.37
80a -6.0930 107a 2.5991 3.08

152 singlet∆E (eV): 7.99Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 87a 0.3581 1.28
75a -7.3194 96a 1.3837 3.28
76a -7.1669 96a 1.3837 7.99
78a -6.6771 100a 1.8968 1.8
79a -6.5131 100a 1.8968 5.91
79a -6.5131 102a 2.1793 17.84
79a -6.5131 103a 2.2458 18.2
79a -6.5131 104a 2.3182 1.25
80a -6.0930 106a 2.5165 15.08
80a -6.0930 109a 2.7351 6.36

153 singlet∆E (eV): 8.00Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 82a -0.8548 1.56
70a -9.6530 83a -0.6442 1.08
73a -8.2724 88a 0.4384 1.38
75a -7.3194 95a 1.1253 1.39
76a -7.1669 96a 1.3837 1.75
76a -7.1669 97a 1.5126 5.85
79a -6.5131 100a 1.8968 5.61
79a -6.5131 102a 2.1793 5.92
79a -6.5131 103a 2.2458 6.33
79a -6.5131 104a 2.3182 1.01

154 singlet∆E (eV): 8.03Osc. strength : 6.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 83a -0.6442 3.79
70a -9.6530 82a -0.8548 4.8
70a -9.6530 83a -0.6442 1.97
70a -9.6530 84a -0.4960 76.33
80a -6.0930 108a 2.6472 4.3

155 singlet∆E (eV): 8.04Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 84a -0.4960 4.27
75a -7.3194 94a 1.0892 1.26
75a -7.3194 97a 1.5126 1.66
76a -7.1669 98a 1.7751 1.39
79a -6.5131 102a 2.1793 1.06
79a -6.5131 104a 2.3182 6.77
80a -6.0930 104a 2.3182 1.16
80a -6.0930 105a 2.3573 1.92
80a -6.0930 106a 2.5165 3.19
80a -6.0930 108a 2.6472 56.4

156 singlet∆E (eV): 8.05Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 87a 0.3581 8.09
72a -8.3561 89a 0.6833 1.98
75a -7.3194 96a 1.3837 40.17
75a -7.3194 97a 1.5126 4.66
76a -7.1669 94a 1.0892 3.62
76a -7.1669 97a 1.5126 12.03
78a -6.6771 101a 1.9467 1.08
79a -6.5131 102a 2.1793 5.58
80a -6.0930 106a 2.5165 1.46
80a -6.0930 107a 2.5991 2.29

157 singlet∆E (eV): 8.07Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -9.6530 84a -0.4960 1.16
71a -8.5097 86a 0.1468 1.45
71a -8.5097 87a 0.3581 53.28
72a -8.3561 88a 0.4384 3.41
72a -8.3561 89a 0.6833 11.46
72a -8.3561 90a 0.8147 2.29
75a -7.3194 94a 1.0892 1.33
75a -7.3194 96a 1.3837 5.08
76a -7.1669 96a 1.3837 2.71
76a -7.1669 97a 1.5126 1.2

158 singlet∆E (eV): 8.08Osc. strength : 9.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 87a 0.3581 1.69
72a -8.3561 88a 0.4384 1.21
75a -7.3194 96a 1.3837 17.74
75a -7.3194 97a 1.5126 1.32
76a -7.1669 97a 1.5126 32.12
78a -6.6771 101a 1.9467 1.1
79a -6.5131 102a 2.1793 7.71
79a -6.5131 103a 2.2458 10.4
80a -6.0930 107a 2.5991 1.78
80a -6.0930 109a 2.7351 10.63

159 singlet∆E (eV): 8.09Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 96a 1.3837 3.74
77a -6.6949 96a 1.3837 1.15
77a -6.6949 98a 1.7751 3.83
77a -6.6949 99a 1.8485 1.04
77a -6.6949 100a 1.8968 1.59
77a -6.6949 102a 2.1793 3.89
78a -6.6771 97a 1.5126 1.74
78a -6.6771 98a 1.7751 4.22
78a -6.6771 101a 1.9467 63.07
79a -6.5131 105a 2.3573 1.44

160 singlet∆E (eV): 8.09Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 81a -1.0589 3.33
71a -8.5097 87a 0.3581 1.73
72a -8.3561 88a 0.4384 3.63
75a -7.3194 96a 1.3837 1.75
75a -7.3194 97a 1.5126 9.89
76a -7.1669 98a 1.7751 2.34
77a -6.6949 101a 1.9467 18.52
78a -6.6771 98a 1.7751 1.07
78a -6.6771 102a 2.1793 1.43
79a -6.5131 103a 2.2458 9.05

161 singlet∆E (eV): 8.10Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 82a -0.8548 1.34
69a -10.0622 81a -1.0589 27.12
70a -9.6530 82a -0.8548 2.97
72a -8.3561 88a 0.4384 8.76
77a -6.6949 101a 1.9467 18.97
78a -6.6771 98a 1.7751 1.53
78a -6.6771 102a 2.1793 1.92
79a -6.5131 103a 2.2458 1.71
79a -6.5131 104a 2.3182 1.17
80a -6.0930 108a 2.6472 3.05

162 singlet∆E (eV): 8.11Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 81a -1.0589 13.61
75a -7.3194 96a 1.3837 2.11
76a -7.1669 97a 1.5126 2.27
76a -7.1669 98a 1.7751 1.06
77a -6.6949 99a 1.8485 1.28
77a -6.6949 101a 1.9467 28.82
78a -6.6771 98a 1.7751 1.73
78a -6.6771 102a 2.1793 2.03
79a -6.5131 103a 2.2458 1.13
79a -6.5131 104a 2.3182 13.69

163 singlet∆E (eV): 8.11Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 81a -1.0589 24.44
70a -9.6530 82a -0.8548 1.47
71a -8.5097 86a 0.1468 5.32
71a -8.5097 87a 0.3581 2.85
72a -8.3561 88a 0.4384 39.29
72a -8.3561 90a 0.8147 1.4
79a -6.5131 104a 2.3182 6.59
80a -6.0930 107a 2.5991 1.83
80a -6.0930 109a 2.7351 1.06
80a -6.0930 110a 2.8549 1.29

164 singlet∆E (eV): 8.13Osc. strength : 1.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 81a -1.0589 11.61
71a -8.5097 86a 0.1468 2.04
72a -8.3561 88a 0.4384 15.11
76a -7.1669 96a 1.3837 2.31
76a -7.1669 97a 1.5126 2.09
79a -6.5131 103a 2.2458 9.13
79a -6.5131 104a 2.3182 5.13
79a -6.5131 105a 2.3573 1.23
79a -6.5131 107a 2.5991 1.47
80a -6.0930 108a 2.6472 2.59

165 singlet∆E (eV): 8.14Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 88a 0.4384 1.32
75a -7.3194 97a 1.5126 15.79
76a -7.1669 97a 1.5126 2.9
76a -7.1669 99a 1.8485 3.93
77a -6.6949 101a 1.9467 2.02
77a -6.6949 103a 2.2458 1.31
78a -6.6771 100a 1.8968 1.04
78a -6.6771 101a 1.9467 3.82
79a -6.5131 103a 2.2458 3.14
79a -6.5131 105a 2.3573 28.1

166 singlet∆E (eV): 8.17Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 88a 0.4384 1.15
74a -8.1624 89a 0.6833 1.04
75a -7.3194 95a 1.1253 1.1
75a -7.3194 97a 1.5126 32.31
76a -7.1669 97a 1.5126 1.84
76a -7.1669 98a 1.7751 4.9
76a -7.1669 99a 1.8485 1.63
79a -6.5131 104a 2.3182 4.19
79a -6.5131 105a 2.3573 24.4
80a -6.0930 109a 2.7351 2.5

167 singlet∆E (eV): 8.21Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1624 89a 0.6833 3.84
76a -7.1669 98a 1.7751 2.06
77a -6.6949 100a 1.8968 3.72
77a -6.6949 101a 1.9467 3.96
77a -6.6949 102a 2.1793 22.46
77a -6.6949 103a 2.2458 6.14
77a -6.6949 105a 2.3573 2.42
78a -6.6771 100a 1.8968 2.29
78a -6.6771 101a 1.9467 1.7
78a -6.6771 102a 2.1793 20.47

168 singlet∆E (eV): 8.21Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 86a 0.1468 3.25
73a -8.2724 96a 1.3837 1.04
74a -8.1624 86a 0.1468 1.28
74a -8.1624 89a 0.6833 63.38
74a -8.1624 93a 1.0691 3.26
74a -8.1624 95a 1.1253 1.76
75a -7.3194 97a 1.5126 1.63
76a -7.1669 98a 1.7751 1.88
79a -6.5131 105a 2.3573 1.53
79a -6.5131 106a 2.5165 1.36

169 singlet∆E (eV): 8.22Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 3.22
69a -10.0622 82a -0.8548 14.51
69a -10.0622 83a -0.6442 9.01
71a -8.5097 88a 0.4384 7.35
74a -8.1624 89a 0.6833 2
75a -7.3194 97a 1.5126 2.01
76a -7.1669 98a 1.7751 4.49
76a -7.1669 99a 1.8485 2.06
76a -7.1669 100a 1.8968 1.17
78a -6.6771 105a 2.3573 1.22

170 singlet∆E (eV): 8.23Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 82a -0.8548 6.18
69a -10.0622 83a -0.6442 4.04
71a -8.5097 88a 0.4384 8.36
74a -8.1624 89a 0.6833 5.59
75a -7.3194 97a 1.5126 4.78
75a -7.3194 98a 1.7751 1.33
76a -7.1669 98a 1.7751 5.61
77a -6.6949 100a 1.8968 1.56
77a -6.6949 102a 2.1793 7.67
78a -6.6771 102a 2.1793 1.84

171 singlet∆E (eV): 8.23Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 88a 0.4384 51.5
72a -8.3561 91a 0.8678 1.55
72a -8.3561 92a 0.9994 2.9
72a -8.3561 93a 1.0691 1.04
75a -7.3194 95a 1.1253 1.19
75a -7.3194 97a 1.5126 2.5
76a -7.1669 98a 1.7751 2.02
76a -7.1669 99a 1.8485 2.75
76a -7.1669 100a 1.8968 1.62
77a -6.6949 105a 2.3573 1.04

172 singlet∆E (eV): 8.24Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 1.74
69a -10.0622 82a -0.8548 14.5
69a -10.0622 83a -0.6442 15.79
70a -9.6530 84a -0.4960 1.56
71a -8.5097 88a 0.4384 4.76
77a -6.6949 102a 2.1793 5.15
77a -6.6949 104a 2.3182 1.26
77a -6.6949 105a 2.3573 2.34
77a -6.6949 106a 2.5165 1.2
78a -6.6771 102a 2.1793 6.35

173 singlet∆E (eV): 8.25Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 82a -0.8548 5.31
69a -10.0622 83a -0.6442 10.37
76a -7.1669 100a 1.8968 2.05
77a -6.6949 103a 2.2458 1.67
77a -6.6949 105a 2.3573 3.83
78a -6.6771 102a 2.1793 9.61
78a -6.6771 103a 2.2458 6.27
78a -6.6771 105a 2.3573 7.45
79a -6.5131 103a 2.2458 1.24
79a -6.5131 104a 2.3182 6.23

174 singlet∆E (eV): 8.28Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 88a 0.4384 1.59
74a -8.1624 89a 0.6833 1.98
74a -8.1624 90a 0.8147 2.28
75a -7.3194 96a 1.3837 1.02
75a -7.3194 98a 1.7751 1.38
76a -7.1669 100a 1.8968 4.68
77a -6.6949 101a 1.9467 1.08
77a -6.6949 102a 2.1793 5.77
77a -6.6949 105a 2.3573 7.24
78a -6.6771 104a 2.3182 1.1

175 singlet∆E (eV): 8.28Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 83a -0.6442 1.02
73a -8.2724 89a 0.6833 2.48
76a -7.1669 98a 1.7751 3.77
77a -6.6949 98a 1.7751 2.35
77a -6.6949 99a 1.8485 1.16
77a -6.6949 101a 1.9467 4.62
77a -6.6949 102a 2.1793 2.34
77a -6.6949 103a 2.2458 1.38
77a -6.6949 104a 2.3182 9
77a -6.6949 105a 2.3573 1.42

176 singlet∆E (eV): 8.29Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 89a 0.6833 1.49
76a -7.1669 98a 1.7751 2.06
77a -6.6949 99a 1.8485 4.37
77a -6.6949 100a 1.8968 2.21
77a -6.6949 101a 1.9467 1.5
77a -6.6949 102a 2.1793 1.68
77a -6.6949 103a 2.2458 7.43
77a -6.6949 104a 2.3182 4.23
77a -6.6949 105a 2.3573 17.89
77a -6.6949 110a 2.8549 2.14

177 singlet∆E (eV): 8.30Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 83a -0.6442 2.8
73a -8.2724 89a 0.6833 16.14
73a -8.2724 90a 0.8147 1.72
73a -8.2724 92a 0.9994 1.2
73a -8.2724 93a 1.0691 1.23
74a -8.1624 87a 0.3581 1.2
74a -8.1624 90a 0.8147 9.82
74a -8.1624 91a 0.8678 1.35
74a -8.1624 95a 1.1253 1.32
76a -7.1669 98a 1.7751 3.29

178 singlet∆E (eV): 8.30Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 89a 0.6833 40.38
73a -8.2724 92a 0.9994 1.24
73a -8.2724 93a 1.0691 3.08
74a -8.1624 86a 0.1468 1.54
74a -8.1624 90a 0.8147 1.36
74a -8.1624 91a 0.8678 1.22
76a -7.1669 98a 1.7751 1.13
77a -6.6949 99a 1.8485 1.58
77a -6.6949 101a 1.9467 1.25
77a -6.6949 102a 2.1793 4.06

179 singlet∆E (eV): 8.31Osc. strength : 9.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 89a 0.6833 4.75
74a -8.1624 90a 0.8147 1.68
76a -7.1669 98a 1.7751 6.07
77a -6.6949 100a 1.8968 1.58
77a -6.6949 102a 2.1793 2.86
77a -6.6949 103a 2.2458 14.31
77a -6.6949 105a 2.3573 4.67
78a -6.6771 100a 1.8968 1.59
78a -6.6771 102a 2.1793 8.18
78a -6.6771 103a 2.2458 7.71

180 singlet∆E (eV): 8.32Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -8.2724 87a 0.3581 2.97
73a -8.2724 89a 0.6833 4.78
73a -8.2724 93a 1.0691 1.09
74a -8.1624 90a 0.8147 34.18
74a -8.1624 91a 0.8678 2.18
76a -7.1669 99a 1.8485 1.01
77a -6.6949 102a 2.1793 1.42
77a -6.6949 105a 2.3573 2.53
78a -6.6771 99a 1.8485 1.02
78a -6.6771 102a 2.1793 1.3

181 singlet∆E (eV): 8.33Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 4.51
69a -10.0622 82a -0.8548 4.12
69a -10.0622 83a -0.6442 12.99
73a -8.2724 89a 0.6833 1.69
74a -8.1624 90a 0.8147 1.85
75a -7.3194 98a 1.7751 3.69
75a -7.3194 99a 1.8485 2.1
75a -7.3194 100a 1.8968 1.13
76a -7.1669 99a 1.8485 8.68
76a -7.1669 100a 1.8968 5.49

182 singlet∆E (eV): 8.34Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 7.32
69a -10.0622 83a -0.6442 6.17
73a -8.2724 90a 0.8147 1.44
74a -8.1624 87a 0.3581 1.02
74a -8.1624 90a 0.8147 15.63
74a -8.1624 91a 0.8678 1.29
75a -7.3194 98a 1.7751 2.38
77a -6.6949 102a 2.1793 2.61
77a -6.6949 103a 2.2458 7.2
77a -6.6949 105a 2.3573 3.27

183 singlet∆E (eV): 8.34Osc. strength : 4.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 3.19
69a -10.0622 82a -0.8548 1.69
69a -10.0622 83a -0.6442 3.45
75a -7.3194 100a 1.8968 1.62
76a -7.1669 98a 1.7751 2.59
76a -7.1669 100a 1.8968 1.75
77a -6.6949 99a 1.8485 1.87
77a -6.6949 100a 1.8968 1.33
77a -6.6949 102a 2.1793 1.88
77a -6.6949 103a 2.2458 14.07

184 singlet∆E (eV): 8.35Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -11.0600 81a -1.0589 1.16
68a -10.3196 81a -1.0589 6.03
69a -10.0622 82a -0.8548 6.66
69a -10.0622 83a -0.6442 10.87
75a -7.3194 98a 1.7751 7.51
75a -7.3194 99a 1.8485 1.46
76a -7.1669 98a 1.7751 1.18
76a -7.1669 99a 1.8485 13.49
76a -7.1669 101a 1.9467 1.08
77a -6.6949 102a 2.1793 3.43

185 singlet∆E (eV): 8.35Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 82a -0.8548 1.26
73a -8.2724 89a 0.6833 1
75a -7.3194 98a 1.7751 1.62
76a -7.1669 98a 1.7751 10.99
77a -6.6949 102a 2.1793 1.47
77a -6.6949 103a 2.2458 7.39
77a -6.6949 105a 2.3573 6.36
78a -6.6771 99a 1.8485 1.2
78a -6.6771 102a 2.1793 1.67
78a -6.6771 103a 2.2458 6.26

186 singlet∆E (eV): 8.37Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 1.06
69a -10.0622 82a -0.8548 2.48
69a -10.0622 83a -0.6442 1.54
75a -7.3194 98a 1.7751 5.12
76a -7.1669 98a 1.7751 4.75
76a -7.1669 99a 1.8485 10.94
76a -7.1669 100a 1.8968 3.73
76a -7.1669 104a 2.3182 1.21
77a -6.6949 102a 2.1793 3.42
77a -6.6949 103a 2.2458 1.16

187 singlet∆E (eV): 8.37Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 89a 0.6833 1.72
74a -8.1624 92a 0.9994 1.18
75a -7.3194 98a 1.7751 19.25
76a -7.1669 99a 1.8485 4.18
76a -7.1669 100a 1.8968 5.44
76a -7.1669 101a 1.9467 5.88
76a -7.1669 102a 2.1793 3.03
79a -6.5131 104a 2.3182 1.26
80a -6.0930 109a 2.7351 1.18
80a -6.0930 111a 2.8951 4.43

188 singlet∆E (eV): 8.38Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -8.1624 91a 0.8678 11.99
74a -8.1624 92a 0.9994 22.38
74a -8.1624 94a 1.0892 5.28
74a -8.1624 95a 1.1253 1.64
77a -6.6949 98a 1.7751 3.08
77a -6.6949 103a 2.2458 1.56
77a -6.6949 104a 2.3182 15.71
77a -6.6949 111a 2.8951 1.07
78a -6.6771 98a 1.7751 1.93
78a -6.6771 104a 2.3182 9.39

189 singlet∆E (eV): 8.40Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 84a -0.4960 5.95
73a -8.2724 89a 0.6833 1.45
73a -8.2724 90a 0.8147 17.48
74a -8.1624 87a 0.3581 1.87
74a -8.1624 89a 0.6833 1.52
74a -8.1624 90a 0.8147 1.36
74a -8.1624 91a 0.8678 8.06
74a -8.1624 92a 0.9994 24.71
74a -8.1624 93a 1.0691 2.4
74a -8.1624 94a 1.0892 1.21

190 singlet∆E (eV): 8.40Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -10.0622 84a -0.4960 1.13
72a -8.3561 89a 0.6833 2.16
73a -8.2724 87a 0.3581 2.38
73a -8.2724 89a 0.6833 1.71
73a -8.2724 90a 0.8147 17.03
73a -8.2724 91a 0.8678 2.05
73a -8.2724 92a 0.9994 1.02
74a -8.1624 90a 0.8147 3.8
74a -8.1624 91a 0.8678 23.51
74a -8.1624 92a 0.9994 6.41

191 singlet∆E (eV): 8.41Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 1.55
68a -10.3196 83a -0.6442 1.41
69a -10.0622 84a -0.4960 6.65
71a -8.5097 87a 0.3581 8.86
71a -8.5097 89a 0.6833 1.39
71a -8.5097 91a 0.8678 1.13
71a -8.5097 92a 0.9994 1.37
72a -8.3561 89a 0.6833 53.08
72a -8.3561 90a 0.8147 1.7
72a -8.3561 92a 0.9994 1.81

192 singlet∆E (eV): 8.41Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 6.85
68a -10.3196 83a -0.6442 7.94
69a -10.0622 82a -0.8548 3.13
69a -10.0622 84a -0.4960 49.51
71a -8.5097 87a 0.3581 1.46
72a -8.3561 89a 0.6833 6.77
74a -8.1624 92a 0.9994 3.58
74a -8.1624 95a 1.1253 1.08
77a -6.6949 104a 2.3182 1.14

193 singlet∆E (eV): 8.42Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 90a 0.8147 1.22
72a -8.3561 93a 1.0691 1.39
74a -8.1624 91a 0.8678 1.66
74a -8.1624 93a 1.0691 1
76a -7.1669 98a 1.7751 5.42
76a -7.1669 99a 1.8485 16.79
76a -7.1669 100a 1.8968 1.66
76a -7.1669 102a 2.1793 2.72
77a -6.6949 103a 2.2458 1.47
78a -6.6771 104a 2.3182 2.6

194 singlet∆E (eV): 8.43Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 6.67
69a -10.0622 82a -0.8548 4.73
69a -10.0622 83a -0.6442 1.84
69a -10.0622 84a -0.4960 4.5
73a -8.2724 87a 0.3581 1.08
73a -8.2724 88a 0.4384 1.3
73a -8.2724 90a 0.8147 12.34
73a -8.2724 91a 0.8678 5.14
73a -8.2724 92a 0.9994 2.03
74a -8.1624 89a 0.6833 2.06

195 singlet∆E (eV): 8.44Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 21.64
69a -10.0622 82a -0.8548 10.64
69a -10.0622 83a -0.6442 2.47
69a -10.0622 84a -0.4960 3.8
71a -8.5097 89a 0.6833 1.04
72a -8.3561 91a 0.8678 1.66
72a -8.3561 92a 0.9994 1.04
73a -8.2724 90a 0.8147 5
73a -8.2724 91a 0.8678 1.11
74a -8.1624 93a 1.0691 3.59

196 singlet∆E (eV): 8.44Osc. strength : 2.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -10.3196 81a -1.0589 13.34
69a -10.0622 82a -0.8548 8.39
69a -10.0622 83a -0.6442 1.91
69a -10.0622 84a -0.4960 4.06
72a -8.3561 92a 0.9994 1.12
73a -8.2724 90a 0.8147 1.93
74a -8.1624 91a 0.8678 1.72
74a -8.1624 93a 1.0691 2.11
74a -8.1624 94a 1.0892 1.38
75a -7.3194 99a 1.8485 4.54

197 singlet∆E (eV): 8.45Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 87a 0.3581 1.44
71a -8.5097 89a 0.6833 5.21
71a -8.5097 92a 0.9994 1.85
71a -8.5097 93a 1.0691 1.44
72a -8.3561 89a 0.6833 3.79
72a -8.3561 90a 0.8147 1.22
72a -8.3561 91a 0.8678 5.3
72a -8.3561 92a 0.9994 4.04
75a -7.3194 99a 1.8485 2.5
75a -7.3194 100a 1.8968 3.6

198 singlet∆E (eV): 8.46Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -7.3194 100a 1.8968 2
76a -7.1669 98a 1.7751 1.09
76a -7.1669 100a 1.8968 5.51
79a -6.5131 104a 2.3182 2.57
79a -6.5131 108a 2.6472 8.49
79a -6.5131 110a 2.8549 2.54
80a -6.0930 112a 2.9748 1.42
80a -6.0930 113a 3.0234 33.61
80a -6.0930 114a 3.0581 4.92
80a -6.0930 115a 3.1234 16.22

199 singlet∆E (eV): 8.47Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -8.5097 86a 0.1468 2.06
71a -8.5097 90a 0.8147 1.51
71a -8.5097 91a 0.8678 5.73
71a -8.5097 92a 0.9994 1.94
71a -8.5097 93a 1.0691 3.12
72a -8.3561 89a 0.6833 1.02
72a -8.3561 90a 0.8147 4.85
72a -8.3561 91a 0.8678 4.69
72a -8.3561 92a 0.9994 2.88
72a -8.3561 93a 1.0691 33.49

200 singlet∆E (eV): 8.48Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -8.3561 90a 0.8147 9.5
72a -8.3561 91a 0.8678 2.56
75a -7.3194 99a 1.8485 32.62
75a -7.3194 102a 2.1793 1.92
76a -7.1669 100a 1.8968 8.19
76a -7.1669 101a 1.9467 5.29
76a -7.1669 105a 2.3573 1.54
78a -6.6771 106a 2.5165 1.19
79a -6.5131 106a 2.5165 8.27
79a -6.5131 107a 2.5991 3.37

Final results

Total Energy -1662.68469706 Eh
Final Single Point Energy -1662.57551788
CPCM Dielectric -0.06500465 Eh
Nuclear Repulsion 1850.73502851 Eh

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