GENERAL INFO

Title: /Principal_dataset/3o 3o-f_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328556
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H18N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C16 1.670211
S2 C14 1.669912
N3 H23 1.008182
N3 C17 1.331604
N3 H24 1.025160
N4 C11 1.334514
N4 H26 1.008423
N4 H25 1.021122
O5 C20 1.237703
O6 C10 1.237305
C7 C19 1.510465
C7 C8 1.540411
C7 H29 1.091443
C7 C9 1.513426
C8 H30 1.089942
C8 H32 1.094215
C8 C31 1.533549
C9 C11 1.385135
C9 C10 1.415358
C10 N12 1.398115
C11 N13 1.371823
N12 H28 1.011584
N12 C14 1.342349
N13 H22 1.011959
N13 C14 1.350057
N15 H21 1.012496
N15 C17 1.373994
N15 C16 1.349519
C16 N18 1.343530
C17 C19 1.382525
N18 C20 1.395600
N18 H27 1.011634
C19 C20 1.417176
C31 H35 1.097588
C31 C34 1.522217
C31 C33 1.522311
C33 H36 1.092771
C33 H38 1.093698
C33 H37 1.094348
C34 H41 1.093737
C34 H39 1.094286
C34 H40 1.094437

Solvation input

CPCM Dielectric -0.05281181Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1780.49527285 Eh
Nuclear Repulsion 2339.69827762 Eh
Electronic Energy -4120.19355047 Eh
One Electron Energy -7090.53201227 Eh
Two Electron Energy 2970.33846180 Eh
Potential Energy -3554.34712405 Eh
Kinetic Energy 1773.85185120 Eh
Virial Ratio 2.00374520

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.32831 12.29570 -0.03260
y 13.81496 -13.40158 0.41338
z 18.26712 -17.77266 0.49446
μ [Debye] 1.64027

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -65.432923 0.00 0 0.0000
1 singlet -65.280018 4.16 33559 297.988 2.84E-02 -5.06E-01 -1.19E-01 -8.95E-02 5.28E-01
2 singlet -65.279802 4.17 33606 297.568 1.50E-02 3.65E-01 9.72E-02 6.54E-02 3.83E-01
3 singlet -65.279347 4.18 33706 296.687 3.99E-01 -1.88 -4.45E-01 -3.80E-01 1.97
4 singlet -65.268129 4.48 36168 276.491 3.78E-02 -7.92E-02 3.80E-01 4.39E-01 5.86E-01
5 singlet -65.265616 4.55 36719 272.338 2.64E-02 8.15E-02 -3.13E-01 -3.63E-01 4.86E-01
6 singlet -65.257043 4.79 38601 259.063 1.56E-01 -4.71E-01 7.46E-01 7.44E-01 1.15
7 singlet -65.256181 4.81 38790 257.799 1.30E-01 -6.49E-01 -6.31E-01 5.38E-01 1.05
8 singlet -65.252917 4.90 39507 253.125 1.98E-01 1.08 -2.58E-01 6.35E-01 1.28
9 singlet -65.250166 4.97 40110 249.314 9.77E-02 6.90E-01 5.24E-01 -2.23E-01 8.95E-01
10 singlet -65.248618 5.02 40450 247.220 1.29E-02 3.22E-01 1.41E-02 3.50E-02 3.24E-01
11 singlet -65.244282 5.13 41402 241.538 1.25E-03 3.54E-02 7.16E-02 5.96E-02 9.97E-02
12 singlet -65.244036 5.14 41456 241.223 2.53E-03 -1.22E-01 -6.91E-02 -1.94E-02 1.41E-01
13 singlet -65.242152 5.19 41869 238.841 9.46E-04 -7.07E-02 3.84E-02 3.08E-02 8.62E-02
14 singlet -65.239986 5.25 42345 236.160 1.92E-02 6.57E-02 -2.64E-01 -2.74E-01 3.87E-01
15 singlet -65.237870 5.31 42809 233.598 2.01E-02 -3.61E-01 -1.17E-01 1.04E-01 3.93E-01
16 singlet -65.237596 5.32 42869 233.270 1.34E-03 -6.15E-02 7.44E-02 -3.12E-02 1.01E-01
17 singlet -65.236579 5.34 43092 232.062 4.01E-01 -1.60 -6.33E-01 -3.21E-01 1.75
18 singlet -65.232660 5.45 43952 227.521 1.09E-01 -4.74E-01 4.59E-01 6.17E-01 9.04E-01
19 singlet -65.228998 5.55 44756 223.435 4.36E-03 1.33E-01 -1.04E-01 -5.95E-02 1.79E-01
20 singlet -65.228076 5.57 44959 222.429 2.00E-02 -1.28E-02 -1.83E-01 3.36E-01 3.83E-01
21 singlet -65.227611 5.59 45061 221.925 1.14E-01 -7.13E-03 -7.26E-01 5.57E-01 9.16E-01
22 singlet -65.227276 5.60 45134 221.563 1.66E-02 2.96E-01 -3.78E-02 1.80E-01 3.48E-01
23 singlet -65.225887 5.63 45439 220.078 2.24E-03 -6.98E-02 7.73E-02 -7.34E-02 1.27E-01
24 singlet -65.224372 5.67 45771 218.479 5.48E-04 -5.80E-02 -1.94E-02 -1.40E-02 6.27E-02
25 singlet -65.223890 5.69 45877 217.975 2.37E-03 -8.37E-02 -9.80E-02 -2.06E-02 1.30E-01
26 singlet -65.222749 5.72 46128 216.791 3.33E-03 1.44E-01 5.36E-02 -5.25E-03 1.54E-01
27 singlet -65.221705 5.75 46357 215.720 1.51E-02 3.86E-02 1.95E-01 2.60E-01 3.27E-01
28 singlet -65.221288 5.76 46448 215.295 1.02E-02 -1.14E-02 -9.98E-02 2.50E-01 2.70E-01
29 singlet -65.220890 5.77 46536 214.891 3.09E-02 -3.55E-01 -2.82E-01 1.13E-01 4.68E-01
30 singlet -65.220333 5.78 46658 214.328 1.39E-02 2.40E-01 -1.07E-01 -1.69E-01 3.13E-01
31 singlet -65.218954 5.82 46961 212.946 1.23E-04 2.40E-02 -1.67E-02 2.39E-03 2.94E-02
32 singlet -65.216788 5.88 47436 210.812 6.25E-02 2.89E-01 -4.10E-01 4.26E-01 6.58E-01
33 singlet -65.215383 5.92 47744 209.451 7.48E-02 -2.41E-01 4.67E-01 -4.89E-01 7.18E-01
34 singlet -65.214121 5.95 48021 208.243 1.40E-02 -1.11E-01 1.19E-01 2.63E-01 3.10E-01
35 singlet -65.213197 5.98 48224 207.367 6.84E-02 -1.34E-01 5.47E-01 -3.86E-01 6.83E-01
36 singlet -65.212035 6.01 48479 206.276 1.30E-02 7.83E-02 1.21E-01 -2.60E-01 2.98E-01
37 singlet -65.211217 6.03 48659 205.515 1.75E-02 1.36E-01 -2.84E-01 -1.37E-01 3.44E-01
38 singlet -65.210152 6.06 48892 204.533 3.27E-02 -1.81E-02 -2.89E-01 3.69E-01 4.69E-01
39 singlet -65.209093 6.09 49125 203.565 2.49E-02 -1.08E-01 2.70E-01 2.86E-01 4.08E-01
40 singlet -65.208258 6.11 49308 202.808 2.23E-02 -2.42E-01 -1.39E-01 -2.67E-01 3.86E-01
41 singlet -65.207758 6.13 49418 202.358 5.41E-03 -1.62E-01 9.78E-02 2.00E-03 1.89E-01
42 singlet -65.207466 6.13 49482 202.096 3.95E-03 -8.00E-03 1.59E-01 3.02E-02 1.62E-01
43 singlet -65.206732 6.15 49643 201.440 7.11E-03 -8.39E-02 7.66E-02 -1.85E-01 2.17E-01
44 singlet -65.206368 6.16 49723 201.117 1.77E-03 6.81E-02 -1.03E-03 -8.43E-02 1.08E-01
45 singlet -65.206147 6.17 49771 200.920 1.53E-02 -3.01E-01 1.02E-01 1.72E-02 3.18E-01
46 singlet -65.206017 6.17 49800 200.805 1.85E-02 9.58E-02 2.35E-01 -2.41E-01 3.50E-01
47 singlet -65.205297 6.19 49958 200.170 1.88E-02 5.52E-02 -2.96E-01 -1.82E-01 3.52E-01
48 singlet -65.204622 6.21 50106 199.579 1.15E-03 6.01E-02 6.15E-02 1.44E-02 8.72E-02
49 singlet -65.204419 6.22 50151 199.401 6.09E-03 -7.17E-02 -7.22E-02 -1.72E-01 2.00E-01
50 singlet -65.201688 6.29 50750 197.046 2.42E-03 9.31E-02 6.02E-02 5.88E-02 1.25E-01
51 singlet -65.201046 6.31 50891 196.501 2.06E-03 7.36E-02 -5.96E-02 -6.60E-02 1.15E-01
52 singlet -65.200187 6.33 51079 195.775 1.47E-02 1.81E-01 -1.37E-01 2.08E-01 3.08E-01
53 singlet -65.199489 6.35 51233 195.190 4.05E-03 -3.59E-02 -1.28E-02 1.56E-01 1.61E-01
54 singlet -65.199325 6.36 51269 195.053 3.58E-03 3.40E-02 4.87E-02 -1.39E-01 1.51E-01
55 singlet -65.199158 6.36 51305 194.914 1.08E-02 -2.62E-01 -6.53E-03 -1.82E-02 2.63E-01
56 singlet -65.197647 6.40 51637 193.662 2.58E-03 -5.31E-02 -8.26E-02 8.24E-02 1.28E-01
57 singlet -65.197083 6.42 51761 193.199 5.57E-04 -2.51E-02 -5.21E-02 1.37E-02 5.94E-02
58 singlet -65.196365 6.44 51918 192.612 1.61E-03 1.50E-02 -9.54E-02 -2.97E-02 1.01E-01
59 singlet -65.196056 6.45 51986 192.361 1.55E-03 -5.93E-03 9.38E-02 -3.19E-02 9.92E-02
60 singlet -65.194496 6.49 52329 191.102 3.70E-03 1.07E-01 8.98E-02 -6.00E-02 1.52E-01
61 singlet -65.193816 6.51 52478 190.559 1.00E-02 4.72E-02 -1.24E-02 -2.46E-01 2.50E-01
62 singlet -65.191709 6.56 52940 188.894 1.03E-01 3.71E-02 7.59E-01 -2.60E-01 8.03E-01
63 singlet -65.191562 6.57 52973 188.779 1.87E-01 -3.44E-01 -7.47E-01 6.96E-01 1.07
64 singlet -65.190400 6.60 53227 187.875 8.91E-03 7.53E-02 2.19E-01 3.64E-02 2.34E-01
65 singlet -65.189345 6.63 53459 187.061 1.08E-02 1.52E-01 2.08E-01 -1.35E-02 2.58E-01
66 singlet -65.188318 6.66 53684 186.276 7.30E-03 -8.65E-02 -1.77E-02 1.92E-01 2.11E-01
67 singlet -65.187831 6.67 53791 185.905 1.24E-01 -2.97E-01 -7.30E-01 3.72E-01 8.72E-01
68 singlet -65.187117 6.69 53948 185.366 1.51E-02 -1.97E-01 1.06E-01 -2.05E-01 3.04E-01
69 singlet -65.186990 6.69 53976 185.270 1.01E-02 7.74E-03 -1.39E-01 -2.06E-01 2.49E-01
70 singlet -65.186424 6.71 54100 184.844 1.37E-02 4.44E-02 1.47E-01 -2.44E-01 2.89E-01
71 singlet -65.186258 6.71 54137 184.720 3.38E-02 4.45E-01 -3.76E-02 7.45E-02 4.53E-01
72 singlet -65.186150 6.71 54160 184.640 7.64E-03 -6.93E-03 7.31E-02 -2.02E-01 2.15E-01
73 singlet -65.185428 6.73 54319 184.100 1.73E-01 -1.49E-01 -7.80E-01 6.47E-01 1.02
74 singlet -65.185240 6.74 54360 183.961 6.30E-02 3.72E-01 4.26E-01 -2.46E-01 6.17E-01
75 singlet -65.184884 6.75 54438 183.697 1.19E-02 -1.49E-01 -2.13E-01 -6.70E-02 2.68E-01
76 singlet -65.184332 6.76 54559 183.289 6.43E-03 -1.88E-01 -1.13E-02 -5.53E-02 1.97E-01
77 singlet -65.184060 6.77 54619 183.089 1.34E-02 -4.82E-02 -1.92E-01 2.03E-01 2.84E-01
78 singlet -65.183537 6.79 54734 182.705 1.05E-01 -1.26E-01 5.93E-01 -5.17E-01 7.97E-01
79 singlet -65.183258 6.79 54795 182.500 6.12E-02 5.13E-02 -5.07E-01 3.28E-01 6.06E-01
80 singlet -65.182680 6.81 54922 182.079 5.59E-02 8.75E-02 3.80E-01 -4.28E-01 5.79E-01
81 singlet -65.181888 6.83 55096 181.504 8.36E-02 1.04E-01 -5.26E-01 4.60E-01 7.06E-01
82 singlet -65.181123 6.85 55263 180.953 2.91E-02 1.95E-01 2.84E-01 -2.33E-01 4.16E-01
83 singlet -65.180977 6.86 55296 180.848 9.17E-03 -1.76E-01 -9.79E-02 1.17E-01 2.33E-01
84 singlet -65.180768 6.86 55341 180.699 1.55E-02 4.04E-02 1.93E-01 -2.30E-01 3.03E-01
85 singlet -65.179960 6.88 55519 180.121 2.44E-01 -5.43E-01 6.07E-01 -8.86E-01 1.20
86 singlet -65.179770 6.89 55561 179.986 9.21E-03 1.60E-01 -5.48E-02 -1.60E-01 2.33E-01
87 singlet -65.178934 6.91 55744 179.393 3.44E-02 -1.50E-01 2.61E-01 -3.36E-01 4.51E-01
88 singlet -65.178327 6.93 55877 178.966 7.07E-04 -2.96E-02 -4.55E-02 -3.48E-02 6.45E-02
89 singlet -65.178235 6.93 55897 178.901 6.76E-04 5.54E-02 2.34E-02 -1.89E-02 6.30E-02
90 singlet -65.177712 6.94 56012 178.534 3.36E-03 -4.62E-02 8.11E-02 1.05E-01 1.40E-01
91 singlet -65.177480 6.95 56063 178.372 5.95E-03 1.51E-01 -6.82E-02 8.54E-02 1.86E-01
92 singlet -65.176459 6.98 56287 177.662 1.89E-03 -7.59E-02 -6.78E-02 -2.69E-02 1.05E-01
93 singlet -65.175981 6.99 56392 177.331 1.19E-02 -5.67E-02 -2.58E-01 -4.20E-04 2.64E-01
94 singlet -65.175459 7.01 56507 176.972 1.36E-02 9.55E-02 2.62E-01 -3.34E-02 2.81E-01
95 singlet -65.174482 7.03 56721 176.303 1.62E-02 1.24E-01 1.01E-01 -2.61E-01 3.06E-01
96 singlet -65.173919 7.05 56845 175.920 1.47E-02 -1.96E-01 2.03E-01 7.34E-02 2.92E-01
97 singlet -65.173573 7.06 56921 175.685 5.57E-03 -1.67E-02 1.71E-01 -5.03E-02 1.79E-01
98 singlet -65.173154 7.07 57013 175.402 3.98E-02 3.10E-01 -3.28E-01 -1.61E-01 4.79E-01
99 singlet -65.172436 7.09 57170 174.919 1.85E-02 -2.92E-01 -1.45E-01 1.26E-02 3.26E-01
100 singlet -65.172062 7.10 57252 174.667 2.41E-03 6.99E-02 -9.19E-02 -2.33E-02 1.17E-01
101 singlet -65.171809 7.11 57308 174.499 2.76E-02 3.12E-01 2.46E-01 3.25E-03 3.98E-01
102 singlet -65.171611 7.11 57351 174.366 1.32E-03 -8.60E-02 1.20E-02 -7.66E-03 8.72E-02
103 singlet -65.170598 7.14 57573 173.693 3.28E-02 7.95E-02 1.80E-01 3.86E-01 4.33E-01
104 singlet -65.169994 7.15 57706 173.294 2.67E-02 9.30E-02 -2.11E-01 -3.14E-01 3.90E-01
105 singlet -65.169667 7.16 57778 173.079 6.61E-03 -6.50E-02 5.40E-02 1.74E-01 1.94E-01
106 singlet -65.169484 7.17 57818 172.958 1.73E-03 5.55E-03 8.38E-02 5.33E-02 9.95E-02
107 singlet -65.168996 7.18 57925 172.639 6.62E-04 3.59E-02 4.76E-02 1.44E-02 6.14E-02
108 singlet -65.168797 7.19 57969 172.508 1.68E-02 -6.38E-03 -2.55E-01 1.74E-01 3.08E-01
109 singlet -65.168468 7.20 58041 172.294 1.47E-02 -2.68E-01 -7.59E-02 -7.48E-02 2.89E-01
110 singlet -65.168175 7.20 58105 172.103 1.43E-02 -2.76E-01 1.21E-02 -6.89E-02 2.85E-01
111 singlet -65.167960 7.21 58152 171.964 4.35E-03 4.81E-03 -1.54E-01 2.74E-02 1.56E-01
112 singlet -65.167589 7.22 58234 171.723 4.73E-02 -1.89E-01 -3.70E-01 3.07E-01 5.17E-01
113 singlet -65.167053 7.23 58352 171.377 2.25E-03 -3.74E-02 1.05E-01 1.46E-02 1.12E-01
114 singlet -65.166731 7.24 58422 171.169 3.74E-02 4.37E-01 -8.17E-03 1.39E-01 4.59E-01
115 singlet -65.166436 7.25 58487 170.980 1.79E-02 -2.80E-01 3.65E-02 -1.45E-01 3.18E-01
116 singlet -65.166300 7.26 58517 170.893 3.81E-03 -1.03E-01 -8.41E-02 6.11E-02 1.46E-01
117 singlet -65.166094 7.26 58562 170.761 8.03E-03 1.97E-01 7.87E-02 9.29E-03 2.12E-01
118 singlet -65.165664 7.27 58656 170.486 6.56E-03 4.95E-02 -1.82E-01 3.18E-02 1.91E-01
119 singlet -65.165068 7.29 58787 170.107 2.22E-02 -2.85E-01 -5.20E-02 -2.00E-01 3.53E-01
120 singlet -65.164844 7.29 58836 169.964 3.21E-02 -4.18E-01 -6.70E-03 6.56E-02 4.23E-01
121 singlet -65.164703 7.30 58867 169.875 4.44E-03 -1.17E-01 -9.37E-02 4.83E-02 1.57E-01
122 singlet -65.164110 7.31 58997 169.501 4.97E-02 2.60E-01 -2.67E-01 3.71E-01 5.26E-01
123 singlet -65.163639 7.33 59101 169.204 6.26E-03 -1.47E-01 -1.13E-01 1.81E-02 1.86E-01
124 singlet -65.163073 7.34 59225 168.850 1.81E-02 2.88E-01 -1.16E-01 6.45E-02 3.17E-01
125 singlet -65.162495 7.36 59352 168.488 1.79E-03 3.89E-04 -9.86E-02 -1.48E-02 9.97E-02
126 singlet -65.162200 7.37 59417 168.305 3.10E-03 3.18E-02 -5.00E-02 1.16E-01 1.31E-01
127 singlet -65.161916 7.37 59479 168.128 4.99E-03 -2.42E-02 1.40E-01 8.60E-02 1.66E-01
128 singlet -65.161709 7.38 59524 168.000 7.86E-03 8.07E-02 -1.01E-01 1.63E-01 2.08E-01
129 singlet -65.161172 7.39 59642 167.668 4.47E-03 1.03E-01 2.44E-02 1.15E-01 1.57E-01
130 singlet -65.160748 7.41 59735 167.407 9.87E-04 2.23E-02 2.82E-02 6.43E-02 7.37E-02
131 singlet -65.160503 7.41 59789 167.256 8.55E-03 1.75E-01 6.53E-02 -1.09E-01 2.17E-01
132 singlet -65.160371 7.42 59818 167.175 1.32E-02 1.95E-01 -5.01E-02 1.79E-01 2.70E-01
133 singlet -65.160027 7.43 59894 166.964 2.03E-02 9.99E-02 2.62E-01 -1.81E-01 3.34E-01
134 singlet -65.159802 7.43 59943 166.827 6.78E-03 -1.66E-01 8.47E-02 -4.98E-02 1.93E-01
135 singlet -65.158793 7.46 60164 166.213 5.88E-03 -4.12E-02 -1.74E-01 8.58E-03 1.79E-01
136 singlet -65.158505 7.47 60228 166.038 4.65E-03 1.38E-01 -4.27E-02 6.68E-02 1.59E-01
137 singlet -65.158209 7.48 60293 165.860 8.88E-03 2.14E-01 4.00E-02 -3.18E-02 2.20E-01
138 singlet -65.157508 7.49 60446 165.438 4.76E-03 -1.07E-02 -1.49E-01 -5.97E-02 1.61E-01
139 singlet -65.157234 7.50 60507 165.273 1.53E-02 2.78E-01 2.49E-02 7.41E-02 2.88E-01
140 singlet -65.157077 7.51 60541 165.179 9.01E-03 -1.32E-01 -1.43E-01 -1.04E-01 2.21E-01
141 singlet -65.156683 7.52 60627 164.944 1.22E-02 -4.19E-02 1.03E-01 -2.32E-01 2.57E-01
142 singlet -65.156443 7.52 60680 164.800 8.73E-03 -3.82E-02 -1.82E-01 -1.12E-01 2.17E-01
143 singlet -65.156372 7.53 60696 164.758 2.43E-03 -4.70E-02 -5.15E-02 9.13E-02 1.14E-01
144 singlet -65.156050 7.53 60766 164.566 1.05E-02 -2.18E-01 6.73E-02 6.87E-02 2.39E-01
145 singlet -65.155844 7.54 60812 164.444 1.57E-03 6.69E-02 5.63E-02 -2.95E-02 9.23E-02
146 singlet -65.155661 7.54 60852 164.336 2.62E-03 -8.51E-02 -7.48E-02 3.63E-02 1.19E-01
147 singlet -65.155012 7.56 60994 163.952 1.75E-03 2.66E-02 -8.53E-02 -3.81E-02 9.72E-02
148 singlet -65.154867 7.57 61026 163.866 1.48E-03 6.98E-02 1.18E-02 5.48E-02 8.96E-02
149 singlet -65.154839 7.57 61032 163.850 6.56E-04 3.39E-02 4.34E-02 -2.24E-02 5.94E-02
150 singlet -65.153977 7.59 61221 163.343 8.32E-03 1.54E-01 1.41E-01 2.95E-02 2.11E-01
151 singlet -65.153541 7.60 61317 163.088 3.92E-03 1.06E-01 -8.10E-02 5.58E-02 1.45E-01
152 singlet -65.153299 7.61 61370 162.947 3.63E-03 -1.35E-01 -2.57E-02 1.91E-02 1.39E-01
153 singlet -65.153074 7.61 61420 162.816 1.94E-02 2.01E-01 2.49E-01 4.11E-02 3.23E-01
154 singlet -65.152434 7.63 61560 162.445 8.03E-03 -1.49E-01 1.61E-02 1.42E-01 2.07E-01
155 singlet -65.151167 7.67 61838 161.714 1.03E-03 -3.47E-02 -3.10E-02 5.78E-02 7.42E-02
156 singlet -65.150810 7.68 61916 161.510 5.99E-03 1.28E-01 -5.07E-02 1.12E-01 1.78E-01
157 singlet -65.150638 7.68 61954 161.411 2.94E-04 -3.07E-02 2.41E-02 -6.19E-03 3.94E-02
158 singlet -65.150430 7.69 62000 161.292 9.24E-04 1.29E-02 5.06E-02 4.66E-02 7.00E-02
159 singlet -65.150296 7.69 62029 161.216 1.28E-03 7.72E-02 1.39E-03 -2.88E-02 8.24E-02
160 singlet -65.150015 7.70 62091 161.056 4.89E-03 5.50E-02 6.02E-02 -1.38E-01 1.61E-01
161 singlet -65.149704 7.71 62159 160.879 7.88E-03 -7.44E-02 -7.26E-02 1.75E-01 2.04E-01
162 singlet -65.149652 7.71 62171 160.849 1.42E-03 6.45E-02 1.32E-02 5.66E-02 8.68E-02
163 singlet -65.148841 7.73 62349 160.390 7.52E-03 -8.92E-02 1.71E-01 -4.81E-02 1.99E-01
164 singlet -65.148496 7.74 62424 160.196 3.68E-03 -5.24E-02 1.27E-01 -2.14E-02 1.39E-01
165 singlet -65.148391 7.74 62447 160.136 2.93E-03 5.57E-02 -9.69E-02 5.45E-02 1.24E-01
166 singlet -65.148170 7.75 62496 160.012 2.88E-03 -5.56E-02 -1.09E-01 -4.80E-04 1.23E-01
167 singlet -65.147849 7.76 62566 159.832 3.45E-04 -1.26E-02 -3.95E-02 9.90E-03 4.26E-02
168 singlet -65.146708 7.79 62817 159.195 1.28E-03 -8.65E-03 -8.11E-02 -8.51E-03 8.20E-02
169 singlet -65.146227 7.80 62922 158.928 5.89E-03 9.32E-02 1.23E-01 -8.32E-02 1.75E-01
170 singlet -65.145621 7.82 63055 158.593 2.29E-03 -1.06E-02 9.04E-02 6.05E-02 1.09E-01
171 singlet -65.145242 7.83 63139 158.383 1.29E-03 -7.79E-02 1.09E-02 -2.40E-02 8.23E-02
172 singlet -65.145197 7.83 63148 158.359 8.89E-03 6.21E-02 -1.31E-01 -1.58E-01 2.15E-01
173 singlet -65.144923 7.84 63208 158.208 4.42E-03 -5.65E-02 8.99E-02 -1.08E-01 1.51E-01
174 singlet -65.144528 7.85 63295 157.992 3.00E-03 1.17E-01 -2.12E-02 -3.62E-02 1.24E-01
175 singlet -65.143539 7.87 63512 157.451 5.93E-03 3.30E-02 9.95E-02 1.40E-01 1.75E-01
176 singlet -65.142931 7.89 63646 157.121 3.08E-03 -9.41E-02 -1.82E-02 8.22E-02 1.26E-01
177 singlet -65.142511 7.90 63738 156.894 8.70E-03 -5.98E-02 1.01E-01 1.76E-01 2.12E-01
178 singlet -65.142038 7.92 63842 156.639 7.95E-03 1.23E-01 1.60E-01 -2.69E-03 2.02E-01
179 singlet -65.141845 7.92 63884 156.535 2.33E-02 -2.00E-01 -2.59E-01 1.13E-01 3.47E-01
180 singlet -65.141340 7.93 63995 156.264 6.89E-02 -5.71E-01 4.78E-02 1.60E-01 5.95E-01
181 singlet -65.141093 7.94 64049 156.132 2.89E-03 6.64E-02 2.56E-02 9.89E-02 1.21E-01
182 singlet -65.140692 7.95 64137 155.918 2.27E-03 -1.43E-02 -6.08E-02 8.83E-02 1.08E-01
183 singlet -65.140642 7.95 64148 155.891 4.12E-03 6.40E-02 -1.29E-01 -1.57E-02 1.45E-01
184 singlet -65.140114 7.97 64264 155.610 1.30E-02 -2.44E-01 8.01E-02 -1.43E-02 2.58E-01
185 singlet -65.139978 7.97 64294 155.538 3.85E-02 -4.31E-01 -7.49E-02 7.41E-02 4.44E-01
186 singlet -65.139454 7.99 64409 155.260 4.69E-02 3.44E-01 -1.00E-01 -3.33E-01 4.89E-01
187 singlet -65.138824 8.00 64547 154.927 2.95E-03 7.78E-02 -7.51E-02 -5.81E-02 1.22E-01
188 singlet -65.138696 8.01 64575 154.860 8.75E-02 -5.38E-01 -2.28E-01 -3.23E-01 6.67E-01
189 singlet -65.138397 8.01 64641 154.703 8.84E-03 1.84E-01 -2.86E-02 -1.01E-01 2.12E-01
190 singlet -65.138217 8.02 64680 154.608 3.19E-03 2.88E-03 -1.15E-01 5.45E-02 1.27E-01
191 singlet -65.138151 8.02 64695 154.574 7.84E-03 1.25E-01 8.99E-02 1.26E-01 1.99E-01
192 singlet -65.137832 8.03 64765 154.407 4.36E-03 -1.49E-04 1.42E-01 -4.27E-02 1.48E-01
193 singlet -65.137704 8.03 64793 154.340 2.71E-02 3.39E-01 1.51E-01 6.00E-03 3.71E-01
194 singlet -65.137526 8.04 64832 154.247 3.28E-03 1.21E-01 2.11E-02 3.91E-02 1.29E-01
195 singlet -65.137336 8.04 64874 154.147 3.31E-02 2.38E-01 -1.10E-01 3.14E-01 4.10E-01
196 singlet -65.137233 8.05 64896 154.094 1.42E-02 8.32E-02 7.98E-02 2.42E-01 2.68E-01
197 singlet -65.136902 8.06 64969 153.922 6.51E-03 2.01E-02 6.72E-03 1.80E-01 1.81E-01
198 singlet -65.136354 8.07 65089 153.637 5.00E-03 4.27E-02 -7.74E-02 1.32E-01 1.59E-01
199 singlet -65.136162 8.08 65131 153.538 3.60E-02 -2.76E-01 -2.45E-01 -2.13E-01 4.27E-01
200 singlet -65.135674 8.09 65238 153.286 4.21E-03 -1.13E-01 -8.77E-02 2.58E-02 1.45E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.16Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 93a -1.0032 5.78
89a -6.6520 94a -0.7970 22.24
90a -6.6293 93a -1.0032 47.16
90a -6.6293 94a -0.7970 14.36
92a -5.9545 93a -1.0032 6.76

2 singlet∆E (eV): 4.17Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 93a -1.0032 47.16
89a -6.6520 94a -0.7970 15.91
90a -6.6293 93a -1.0032 8.67
90a -6.6293 94a -0.7970 21.85
92a -5.9545 93a -1.0032 3.57

3 singlet∆E (eV): 4.18Osc. strength : 3.99E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 93a -1.0032 4.22
90a -6.6293 93a -1.0032 1.76
90a -6.6293 94a -0.7970 3.61
91a -6.4177 94a -0.7970 1.09
92a -5.9545 93a -1.0032 86.44

4 singlet∆E (eV): 4.48Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4177 93a -1.0032 1.7
92a -5.9545 94a -0.7970 67.36
92a -5.9545 95a -0.5790 27.11

5 singlet∆E (eV): 4.55Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9545 94a -0.7970 28.45
92a -5.9545 95a -0.5790 67.46

6 singlet∆E (eV): 4.79Osc. strength : 1.56E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 93a -1.0032 1.33
91a -6.4177 93a -1.0032 91.42
92a -5.9545 96a -0.3374 1.09

7 singlet∆E (eV): 4.81Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 95a -0.5790 2.93
91a -6.4177 94a -0.7970 12.61
92a -5.9545 96a -0.3374 77.75

8 singlet∆E (eV): 4.90Osc. strength : 1.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 1.34
84a -8.2275 94a -0.7970 1.31
87a -7.2224 95a -0.5790 1
88a -7.0623 96a -0.3374 1.72
91a -6.4177 94a -0.7970 66.65
91a -6.4177 95a -0.5790 12.87
92a -5.9545 96a -0.3374 10.11

9 singlet∆E (eV): 4.97Osc. strength : 9.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.0623 96a -0.3374 2.4
91a -6.4177 94a -0.7970 13.54
91a -6.4177 95a -0.5790 77.42
92a -5.9545 96a -0.3374 1.06

10 singlet∆E (eV): 5.02Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4177 94a -0.7970 1.12
91a -6.4177 98a 0.1110 3.9
92a -5.9545 97a -0.1365 91.31

11 singlet∆E (eV): 5.13Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 95a -0.5790 1.33
88a -7.0623 95a -0.5790 4.09
89a -6.6520 94a -0.7970 1.11
89a -6.6520 95a -0.5790 22.11
90a -6.6293 96a -0.3374 8.01
91a -6.4177 96a -0.3374 57.87

12 singlet∆E (eV): 5.14Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.9433 95a -0.5790 2.3
89a -6.6520 95a -0.5790 14.5
89a -6.6520 96a -0.3374 19.08
90a -6.6293 94a -0.7970 3.13
90a -6.6293 95a -0.5790 49.95
91a -6.4177 96a -0.3374 6.45

13 singlet∆E (eV): 5.19Osc. strength : 9.46E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.0623 95a -0.5790 2.2
89a -6.6520 94a -0.7970 2.3
89a -6.6520 95a -0.5790 27.21
89a -6.6520 96a -0.3374 2.37
90a -6.6293 94a -0.7970 1.56
90a -6.6293 95a -0.5790 16.57
90a -6.6293 96a -0.3374 21.21
91a -6.4177 96a -0.3374 22.56

14 singlet∆E (eV): 5.25Osc. strength : 1.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -6.4177 97a -0.1365 26.44
92a -5.9545 98a 0.1110 68.68

15 singlet∆E (eV): 5.31Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.0623 93a -1.0032 1.73
89a -6.6520 93a -1.0032 16.65
89a -6.6520 94a -0.7970 15.18
90a -6.6293 93a -1.0032 24.22
90a -6.6293 94a -0.7970 36.86
90a -6.6293 95a -0.5790 1.39

16 singlet∆E (eV): 5.32Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 93a -1.0032 24.74
89a -6.6520 94a -0.7970 39.74
90a -6.6293 93a -1.0032 15.69
90a -6.6293 94a -0.7970 16.11

17 singlet∆E (eV): 5.34Osc. strength : 4.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 94a -0.7970 10.74
88a -7.0623 93a -1.0032 77
88a -7.0623 94a -0.7970 2.42

18 singlet∆E (eV): 5.45Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 93a -1.0032 57.41
87a -7.2224 94a -0.7970 1.81
88a -7.0623 94a -0.7970 31.73

19 singlet∆E (eV): 5.55Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -5.9545 99a 0.2765 41.22
92a -5.9545 100a 0.3119 53.24

20 singlet∆E (eV): 5.57Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 97a -0.1365 2.23
89a -6.6520 98a 0.1110 22.16
90a -6.6293 97a -0.1365 47.41
90a -6.6293 98a 0.1110 7.56
90a -6.6293 99a 0.2765 3.99
90a -6.6293 101a 0.6396 1.06
91a -6.4177 97a -0.1365 6.25
92a -5.9545 98a 0.1110 1.79

21 singlet∆E (eV): 5.59Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 97a -0.1365 47.8
89a -6.6520 98a 0.1110 8.77
89a -6.6520 99a 0.2765 2.15
89a -6.6520 100a 0.3119 1.6
89a -6.6520 101a 0.6396 1.95
90a -6.6293 97a -0.1365 1.85
90a -6.6293 98a 0.1110 25.52
91a -6.4177 98a 0.1110 1.32

22 singlet∆E (eV): 5.60Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.0623 97a -0.1365 2.34
90a -6.6293 97a -0.1365 1.37
91a -6.4177 97a -0.1365 5.4
91a -6.4177 98a 0.1110 7.84
92a -5.9545 97a -0.1365 1.34
92a -5.9545 98a 0.1110 1.04
92a -5.9545 99a 0.2765 40.39
92a -5.9545 100a 0.3119 30.85
92a -5.9545 108a 1.1004 1.34

23 singlet∆E (eV): 5.63Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 98a 0.1110 1.18
90a -6.6293 97a -0.1365 3.85
91a -6.4177 97a -0.1365 52.02
92a -5.9545 98a 0.1110 24.29
92a -5.9545 99a 0.2765 3.18
92a -5.9545 100a 0.3119 7.55

24 singlet∆E (eV): 5.67Osc. strength : 5.48E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 95a -0.5790 3.33
86a -7.9433 93a -1.0032 1.45
86a -7.9433 95a -0.5790 1.37
86a -7.9433 96a -0.3374 4.58
88a -7.0623 94a -0.7970 2.21
88a -7.0623 95a -0.5790 4.75
89a -6.6520 95a -0.5790 24.34
89a -6.6520 96a -0.3374 1.9
90a -6.6293 95a -0.5790 6.11
90a -6.6293 96a -0.3374 44.93

25 singlet∆E (eV): 5.69Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 93a -1.0032 28
88a -7.0623 93a -1.0032 2.05
88a -7.0623 94a -0.7970 50.94
88a -7.0623 95a -0.5790 6.79
89a -6.6520 95a -0.5790 1.42
90a -6.6293 96a -0.3374 2.92
91a -6.4177 93a -1.0032 1.18

26 singlet∆E (eV): 5.72Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 95a -0.5790 1.58
86a -7.9433 96a -0.3374 2.13
89a -6.6520 95a -0.5790 4.2
89a -6.6520 96a -0.3374 68.71
90a -6.6293 95a -0.5790 19.9

27 singlet∆E (eV): 5.75Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 96a -0.3374 1.69
86a -7.9433 93a -1.0032 4.94
86a -7.9433 95a -0.5790 7.62
86a -7.9433 96a -0.3374 1.39
87a -7.2224 94a -0.7970 8.18
87a -7.2224 96a -0.3374 1.91
88a -7.0623 93a -1.0032 1.07
88a -7.0623 94a -0.7970 2.55
88a -7.0623 95a -0.5790 35.26
88a -7.0623 97a -0.1365 1.78

28 singlet∆E (eV): 5.76Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.9433 93a -1.0032 1.44
86a -7.9433 95a -0.5790 2.67
87a -7.2224 94a -0.7970 1.15
87a -7.2224 98a 0.1110 1.16
88a -7.0623 94a -0.7970 1.09
88a -7.0623 95a -0.5790 11.23
88a -7.0623 97a -0.1365 6.7
90a -6.6293 96a -0.3374 1.46
91a -6.4177 97a -0.1365 2.1
91a -6.4177 98a 0.1110 31.05

29 singlet∆E (eV): 5.77Osc. strength : 3.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 93a -1.0032 2.59
85a -8.0519 96a -0.3374 4.62
86a -7.9433 95a -0.5790 16.67
86a -7.9433 96a -0.3374 2.15
87a -7.2224 94a -0.7970 50.46
88a -7.0623 93a -1.0032 9.05
89a -6.6520 96a -0.3374 1.08
91a -6.4177 98a 0.1110 2.62

30 singlet∆E (eV): 5.78Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 93a -1.0032 1.72
85a -8.0519 95a -0.5790 1.1
85a -8.0519 96a -0.3374 3.18
86a -7.9433 93a -1.0032 3.81
86a -7.9433 95a -0.5790 18.27
86a -7.9433 96a -0.3374 4.98
87a -7.2224 93a -1.0032 5.68
87a -7.2224 94a -0.7970 18.59
87a -7.2224 96a -0.3374 2.74
88a -7.0623 93a -1.0032 1.79

31 singlet∆E (eV): 5.82Osc. strength : 1.23E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 93a -1.0032 10.85
85a -8.0519 94a -0.7970 2.38
85a -8.0519 95a -0.5790 32.05
85a -8.0519 96a -0.3374 16.22
86a -7.9433 93a -1.0032 9.83
86a -7.9433 95a -0.5790 3.06
86a -7.9433 96a -0.3374 6.68
87a -7.2224 94a -0.7970 1.9
90a -6.6293 96a -0.3374 8.33

32 singlet∆E (eV): 5.88Osc. strength : 6.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 93a -1.0032 1.15
86a -7.9433 93a -1.0032 1.48
86a -7.9433 94a -0.7970 1.02
87a -7.2224 95a -0.5790 13.66
88a -7.0623 96a -0.3374 2.29
91a -6.4177 98a 0.1110 10.1
91a -6.4177 99a 0.2765 5.31
91a -6.4177 100a 0.3119 15.22
92a -5.9545 101a 0.6396 30.32
92a -5.9545 102a 0.7211 9.69

33 singlet∆E (eV): 5.92Osc. strength : 7.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 2.16
84a -8.2275 94a -0.7970 3.92
85a -8.0519 93a -1.0032 8.16
86a -7.9433 93a -1.0032 15.39
86a -7.9433 94a -0.7970 9.28
86a -7.9433 95a -0.5790 1.11
86a -7.9433 96a -0.3374 1.21
87a -7.2224 95a -0.5790 30.27
88a -7.0623 96a -0.3374 2.57
91a -6.4177 98a 0.1110 3.29

34 singlet∆E (eV): 5.95Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 97a -0.1365 7.98
88a -7.0623 98a 0.1110 7.31
91a -6.4177 99a 0.2765 27.11
91a -6.4177 100a 0.3119 3.55
91a -6.4177 101a 0.6396 1.48
91a -6.4177 102a 0.7211 1
92a -5.9545 101a 0.6396 3.08
92a -5.9545 102a 0.7211 22.73
92a -5.9545 103a 0.7740 14.94

35 singlet∆E (eV): 5.98Osc. strength : 6.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 3.4
84a -8.2275 94a -0.7970 2.26
85a -8.0519 94a -0.7970 8.35
85a -8.0519 95a -0.5790 6.99
86a -7.9433 93a -1.0032 30.94
86a -7.9433 94a -0.7970 6
86a -7.9433 95a -0.5790 3.34
86a -7.9433 96a -0.3374 7.36
87a -7.2224 95a -0.5790 18.97
88a -7.0623 96a -0.3374 2.43

36 singlet∆E (eV): 6.01Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 1.06
85a -8.0519 93a -1.0032 29.35
85a -8.0519 94a -0.7970 10.71
85a -8.0519 95a -0.5790 3.44
85a -8.0519 96a -0.3374 5.61
86a -7.9433 93a -1.0032 1.06
86a -7.9433 94a -0.7970 12.6
86a -7.9433 95a -0.5790 3.55
87a -7.2224 95a -0.5790 7.72
91a -6.4177 98a 0.1110 2.56

37 singlet∆E (eV): 6.03Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 93a -1.0032 6.49
85a -8.0519 94a -0.7970 2.47
85a -8.0519 96a -0.3374 1.4
86a -7.9433 94a -0.7970 3.07
87a -7.2224 95a -0.5790 2.65
87a -7.2224 97a -0.1365 1.73
88a -7.0623 98a 0.1110 1.73
91a -6.4177 98a 0.1110 10.79
91a -6.4177 99a 0.2765 1.03
91a -6.4177 100a 0.3119 5.19

38 singlet∆E (eV): 6.06Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 1.66
85a -8.0519 93a -1.0032 1.26
87a -7.2224 95a -0.5790 7.79
87a -7.2224 96a -0.3374 2.81
88a -7.0623 95a -0.5790 2.53
88a -7.0623 96a -0.3374 73.17
91a -6.4177 95a -0.5790 1.86
92a -5.9545 104a 0.8331 1.37

39 singlet∆E (eV): 6.09Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 97a -0.1365 1.27
88a -7.0623 96a -0.3374 1.04
91a -6.4177 98a 0.1110 4.1
91a -6.4177 99a 0.2765 5.86
91a -6.4177 100a 0.3119 1.98
91a -6.4177 101a 0.6396 6.14
91a -6.4177 105a 0.9423 1.48
91a -6.4177 108a 1.1004 2.26
92a -5.9545 104a 0.8331 36.64
92a -5.9545 105a 0.9423 18.6

40 singlet∆E (eV): 6.11Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 97a -0.1365 2.64
88a -7.0623 98a 0.1110 1.51
91a -6.4177 100a 0.3119 1.61
91a -6.4177 101a 0.6396 1.36
91a -6.4177 104a 0.8331 1.13
91a -6.4177 105a 0.9423 5.02
92a -5.9545 103a 0.7740 6.74
92a -5.9545 104a 0.8331 2.71
92a -5.9545 106a 0.9754 39.89
92a -5.9545 107a 1.0031 1.58

41 singlet∆E (eV): 6.13Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 98a 0.1110 3.24
88a -7.0623 97a -0.1365 15.61
91a -6.4177 98a 0.1110 2.46
91a -6.4177 99a 0.2765 11.72
91a -6.4177 100a 0.3119 28.37
92a -5.9545 101a 0.6396 16.41
92a -5.9545 102a 0.7211 11.33
92a -5.9545 107a 1.0031 1.36
92a -5.9545 108a 1.1004 1.79

42 singlet∆E (eV): 6.13Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 1.97
87a -7.2224 96a -0.3374 33.66
87a -7.2224 97a -0.1365 1.29
88a -7.0623 95a -0.5790 2.15
88a -7.0623 96a -0.3374 1.51
88a -7.0623 97a -0.1365 1.63
90a -6.6293 97a -0.1365 1.45
91a -6.4177 99a 0.2765 7.76
91a -6.4177 100a 0.3119 1.96
91a -6.4177 103a 0.7740 1.61

43 singlet∆E (eV): 6.15Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 3.22
87a -7.2224 96a -0.3374 38.76
87a -7.2224 97a -0.1365 1.21
87a -7.2224 98a 0.1110 1.05
88a -7.0623 95a -0.5790 2.54
88a -7.0623 96a -0.3374 1.84
88a -7.0623 97a -0.1365 2.14
89a -6.6520 97a -0.1365 1.21
90a -6.6293 98a 0.1110 1.6
91a -6.4177 99a 0.2765 11.66

44 singlet∆E (eV): 6.16Osc. strength : 1.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 1.53
89a -6.6520 98a 0.1110 24.92
89a -6.6520 103a 0.7740 1.48
90a -6.6293 97a -0.1365 32.39
90a -6.6293 98a 0.1110 6.28
90a -6.6293 99a 0.2765 3.19
90a -6.6293 101a 0.6396 5.23
90a -6.6293 103a 0.7740 3.33
90a -6.6293 107a 1.0031 1.18
91a -6.4177 100a 0.3119 2.13

45 singlet∆E (eV): 6.17Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 96a -0.3374 1.52
87a -7.2224 97a -0.1365 4.88
87a -7.2224 98a 0.1110 3.42
88a -7.0623 97a -0.1365 28.96
88a -7.0623 98a 0.1110 5.69
89a -6.6520 97a -0.1365 3.02
89a -6.6520 98a 0.1110 1.6
90a -6.6293 98a 0.1110 1.41
91a -6.4177 98a 0.1110 2.02
91a -6.4177 99a 0.2765 7.05

46 singlet∆E (eV): 6.17Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 97a -0.1365 1.55
88a -7.0623 97a -0.1365 2.57
88a -7.0623 98a 0.1110 1.24
89a -6.6520 97a -0.1365 35.99
89a -6.6520 98a 0.1110 6.49
89a -6.6520 99a 0.2765 1.2
89a -6.6520 100a 0.3119 1.25
89a -6.6520 101a 0.6396 7.3
89a -6.6520 102a 0.7211 1.24
90a -6.6293 97a -0.1365 1.28

47 singlet∆E (eV): 6.19Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 2.53
87a -7.2224 97a -0.1365 7.81
88a -7.0623 98a 0.1110 4.63
89a -6.6520 98a 0.1110 1.26
90a -6.6293 97a -0.1365 1.87
90a -6.6293 98a 0.1110 1.74
90a -6.6293 101a 0.6396 1.29
91a -6.4177 102a 0.7211 2.84
92a -5.9545 102a 0.7211 3.57
92a -5.9545 103a 0.7740 12.71

48 singlet∆E (eV): 6.21Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 97a -0.1365 5.17
87a -7.2224 98a 0.1110 1.27
88a -7.0623 97a -0.1365 1.96
88a -7.0623 98a 0.1110 2.27
91a -6.4177 99a 0.2765 11.89
91a -6.4177 100a 0.3119 15.3
91a -6.4177 105a 0.9423 1.49
91a -6.4177 108a 1.1004 1.08
92a -5.9545 103a 0.7740 6.82
92a -5.9545 104a 0.8331 1.82

49 singlet∆E (eV): 6.22Osc. strength : 6.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 1.28
87a -7.2224 97a -0.1365 12.16
87a -7.2224 98a 0.1110 2.37
88a -7.0623 97a -0.1365 6.13
88a -7.0623 98a 0.1110 5.08
91a -6.4177 98a 0.1110 2.96
91a -6.4177 100a 0.3119 6.92
91a -6.4177 105a 0.9423 2.91
91a -6.4177 106a 0.9754 1.25
91a -6.4177 108a 1.1004 1.25

50 singlet∆E (eV): 6.29Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.0623 97a -0.1365 2.61
89a -6.6520 101a 0.6396 8.2
89a -6.6520 102a 0.7211 1.51
89a -6.6520 107a 1.0031 1.56
89a -6.6520 108a 1.1004 1.34
90a -6.6293 98a 0.1110 7.49
90a -6.6293 99a 0.2765 11.97
90a -6.6293 100a 0.3119 35.18
90a -6.6293 101a 0.6396 1.85
90a -6.6293 103a 0.7740 1.69

51 singlet∆E (eV): 6.31Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 98a 0.1110 9.54
89a -6.6520 99a 0.2765 9.5
89a -6.6520 100a 0.3119 31.42
89a -6.6520 101a 0.6396 3.43
89a -6.6520 103a 0.7740 2.43
89a -6.6520 104a 0.8331 4.55
89a -6.6520 105a 0.9423 8.09
89a -6.6520 109a 1.2852 1.04
90a -6.6293 97a -0.1365 1.23
90a -6.6293 100a 0.3119 1.15

52 singlet∆E (eV): 6.33Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 1.79
88a -7.0623 97a -0.1365 2.1
89a -6.6520 100a 0.3119 1.1
89a -6.6520 101a 0.6396 1.65
89a -6.6520 103a 0.7740 4.42
89a -6.6520 107a 1.0031 4.46
89a -6.6520 108a 1.1004 3.04
90a -6.6293 98a 0.1110 3.98
90a -6.6293 103a 0.7740 9.45
90a -6.6293 105a 0.9423 9.54

53 singlet∆E (eV): 6.35Osc. strength : 4.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 1.66
84a -8.2275 93a -1.0032 24.86
85a -8.0519 94a -0.7970 5.51
86a -7.9433 93a -1.0032 2.34
86a -7.9433 94a -0.7970 3.74
87a -7.2224 96a -0.3374 3.17
89a -6.6520 99a 0.2765 4.41
89a -6.6520 100a 0.3119 2.22
89a -6.6520 102a 0.7211 4.05
89a -6.6520 104a 0.8331 1.28

54 singlet∆E (eV): 6.36Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 7.79
85a -8.0519 94a -0.7970 1.74
86a -7.9433 93a -1.0032 1.05
86a -7.9433 94a -0.7970 1.51
87a -7.2224 96a -0.3374 1.73
89a -6.6520 98a 0.1110 5.35
89a -6.6520 99a 0.2765 7.26
89a -6.6520 100a 0.3119 14.15
89a -6.6520 102a 0.7211 4.15
89a -6.6520 103a 0.7740 1.3

55 singlet∆E (eV): 6.36Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 3.53
85a -8.0519 94a -0.7970 1.04
86a -7.9433 94a -0.7970 1.24
88a -7.0623 97a -0.1365 1.76
89a -6.6520 100a 0.3119 1.13
89a -6.6520 102a 0.7211 1.54
89a -6.6520 103a 0.7740 2.84
89a -6.6520 107a 1.0031 2.34
89a -6.6520 108a 1.1004 1.41
90a -6.6293 98a 0.1110 1.04

56 singlet∆E (eV): 6.40Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 2.85
85a -8.0519 93a -1.0032 9.78
85a -8.0519 94a -0.7970 5.33
85a -8.0519 96a -0.3374 1.15
86a -7.9433 93a -1.0032 12.72
86a -7.9433 94a -0.7970 43.08
86a -7.9433 96a -0.3374 2.35
91a -6.4177 101a 0.6396 9.18
91a -6.4177 102a 0.7211 2.9
92a -5.9545 109a 1.2852 3.64

57 singlet∆E (eV): 6.42Osc. strength : 5.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 98a 0.1110 3.8
89a -6.6520 99a 0.2765 5.24
89a -6.6520 105a 0.9423 2.23
90a -6.6293 98a 0.1110 1.56
90a -6.6293 99a 0.2765 48.59
90a -6.6293 100a 0.3119 11.65
90a -6.6293 101a 0.6396 2.23
90a -6.6293 102a 0.7211 1.31
90a -6.6293 106a 0.9754 1.33
90a -6.6293 108a 1.1004 2.8

58 singlet∆E (eV): 6.44Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 15.02
85a -8.0519 93a -1.0032 5.55
85a -8.0519 94a -0.7970 2.93
86a -7.9433 94a -0.7970 6.51
87a -7.2224 96a -0.3374 2.44
87a -7.2224 97a -0.1365 1.08
88a -7.0623 100a 0.3119 2.34
89a -6.6520 99a 0.2765 6.61
89a -6.6520 100a 0.3119 1.07
90a -6.6293 99a 0.2765 3.58

59 singlet∆E (eV): 6.45Osc. strength : 1.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 98a 0.1110 1.83
89a -6.6520 99a 0.2765 43.83
89a -6.6520 100a 0.3119 17.96
89a -6.6520 103a 0.7740 2.45
89a -6.6520 105a 0.9423 3.08
89a -6.6520 108a 1.1004 2.42
90a -6.6293 98a 0.1110 2.89
90a -6.6293 99a 0.2765 5.25
90a -6.6293 100a 0.3119 3.96
90a -6.6293 103a 0.7740 1.32

60 singlet∆E (eV): 6.49Osc. strength : 3.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 1.06
84a -8.2275 93a -1.0032 10.02
85a -8.0519 93a -1.0032 16.43
85a -8.0519 94a -0.7970 50.7
85a -8.0519 96a -0.3374 2.95
86a -7.9433 93a -1.0032 5.34
86a -7.9433 94a -0.7970 3.33
86a -7.9433 96a -0.3374 1.43
91a -6.4177 101a 0.6396 2.57

61 singlet∆E (eV): 6.51Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 93a -1.0032 1.22
87a -7.2224 97a -0.1365 11.68
91a -6.4177 101a 0.6396 20.33
91a -6.4177 102a 0.7211 26.36
91a -6.4177 103a 0.7740 7.57
91a -6.4177 106a 0.9754 3.65
91a -6.4177 108a 1.1004 4.79
92a -5.9545 105a 0.9423 1.64
92a -5.9545 109a 1.2852 10.31

62 singlet∆E (eV): 6.56Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 3.4
84a -8.2275 94a -0.7970 3.26
87a -7.2224 97a -0.1365 3.91
87a -7.2224 98a 0.1110 3.81
87a -7.2224 100a 0.3119 1.36
88a -7.0623 97a -0.1365 2.71
88a -7.0623 98a 0.1110 4.03
88a -7.0623 100a 0.3119 2.24
91a -6.4177 102a 0.7211 15.54
91a -6.4177 103a 0.7740 10.88

63 singlet∆E (eV): 6.57Osc. strength : 1.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 6.2
84a -8.2275 94a -0.7970 6.71
87a -7.2224 98a 0.1110 1.07
87a -7.2224 100a 0.3119 2.55
88a -7.0623 97a -0.1365 2.59
88a -7.0623 99a 0.2765 3.17
88a -7.0623 101a 0.6396 2.16
91a -6.4177 102a 0.7211 6.26
91a -6.4177 103a 0.7740 11.6
91a -6.4177 104a 0.8331 20.83

64 singlet∆E (eV): 6.60Osc. strength : 8.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 97a -0.1365 4.67
87a -7.2224 98a 0.1110 1.62
88a -7.0623 97a -0.1365 1.93
88a -7.0623 98a 0.1110 8.58
88a -7.0623 99a 0.2765 1.7
89a -6.6520 100a 0.3119 1.29
91a -6.4177 101a 0.6396 8.31
91a -6.4177 103a 0.7740 5.99
91a -6.4177 105a 0.9423 1.88
91a -6.4177 106a 0.9754 20.45

65 singlet∆E (eV): 6.63Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 97a -0.1365 18.12
88a -7.0623 98a 0.1110 38.54
91a -6.4177 97a -0.1365 1.54
91a -6.4177 102a 0.7211 1.41
91a -6.4177 103a 0.7740 15.58
91a -6.4177 104a 0.8331 3.22
91a -6.4177 105a 0.9423 1.93
91a -6.4177 106a 0.9754 4.27

66 singlet∆E (eV): 6.66Osc. strength : 7.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 101a 0.6396 1.02
88a -7.0623 98a 0.1110 2.37
88a -7.0623 105a 0.9423 2.78
91a -6.4177 102a 0.7211 7.05
91a -6.4177 103a 0.7740 2.03
91a -6.4177 104a 0.8331 11.06
91a -6.4177 105a 0.9423 8.52
91a -6.4177 106a 0.9754 13.26
91a -6.4177 108a 1.1004 12.01
92a -5.9545 104a 0.8331 1.36

67 singlet∆E (eV): 6.67Osc. strength : 1.24E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 2.54
84a -8.2275 94a -0.7970 5.51
84a -8.2275 95a -0.5790 4.27
86a -7.9433 96a -0.3374 1.47
87a -7.2224 97a -0.1365 2.19
87a -7.2224 98a 0.1110 8.69
88a -7.0623 98a 0.1110 1.55
88a -7.0623 100a 0.3119 4.13
88a -7.0623 101a 0.6396 3.1
89a -6.6520 101a 0.6396 1.23

68 singlet∆E (eV): 6.69Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 95a -0.5790 1.15
85a -8.0519 95a -0.5790 4.82
85a -8.0519 96a -0.3374 12.31
86a -7.9433 93a -1.0032 1.13
86a -7.9433 95a -0.5790 24.45
86a -7.9433 96a -0.3374 40.2
91a -6.4177 105a 0.9423 2.68
92a -5.9545 109a 1.2852 2.01

69 singlet∆E (eV): 6.69Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 97a -0.1365 1.09
87a -7.2224 98a 0.1110 26.73
87a -7.2224 101a 0.6396 1.17
88a -7.0623 97a -0.1365 6.03
88a -7.0623 100a 0.3119 14.54
89a -6.6520 100a 0.3119 5.43
89a -6.6520 102a 0.7211 1.16
90a -6.6293 101a 0.6396 10.08
90a -6.6293 102a 0.7211 1.32
91a -6.4177 101a 0.6396 2.27

70 singlet∆E (eV): 6.71Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.9433 96a -0.3374 1.59
87a -7.2224 97a -0.1365 1.41
87a -7.2224 98a 0.1110 16.7
87a -7.2224 99a 0.2765 1.72
88a -7.0623 97a -0.1365 3.41
88a -7.0623 99a 0.2765 5.48
88a -7.0623 100a 0.3119 1.45
88a -7.0623 108a 1.1004 1.14
89a -6.6520 99a 0.2765 1.38
89a -6.6520 100a 0.3119 6.68

71 singlet∆E (eV): 6.71Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 95a -0.5790 2.51
85a -8.0519 95a -0.5790 3.06
86a -7.9433 96a -0.3374 3.51
88a -7.0623 99a 0.2765 1.8
89a -6.6520 99a 0.2765 1.7
89a -6.6520 101a 0.6396 26.27
89a -6.6520 102a 0.7211 6.58
89a -6.6520 103a 0.7740 2.31
90a -6.6293 100a 0.3119 10.26
90a -6.6293 101a 0.6396 1.87

72 singlet∆E (eV): 6.71Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 97a -0.1365 1.42
87a -7.2224 101a 0.6396 2.04
88a -7.0623 99a 0.2765 14.21
88a -7.0623 100a 0.3119 33.16
89a -6.6520 100a 0.3119 3.67
90a -6.6293 101a 0.6396 11.17
90a -6.6293 102a 0.7211 1.12
91a -6.4177 104a 0.8331 5.01
92a -5.9545 109a 1.2852 8.44

73 singlet∆E (eV): 6.73Osc. strength : 1.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 7.24
84a -8.2275 94a -0.7970 4.44
84a -8.2275 95a -0.5790 1.05
85a -8.0519 95a -0.5790 9.1
85a -8.0519 96a -0.3374 14.18
86a -7.9433 95a -0.5790 3.86
86a -7.9433 96a -0.3374 1.3
87a -7.2224 95a -0.5790 1.32
87a -7.2224 99a 0.2765 1.55
87a -7.2224 100a 0.3119 5.48

74 singlet∆E (eV): 6.74Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 94a -0.7970 8.32
84a -8.2275 95a -0.5790 10.13
85a -8.0519 95a -0.5790 20.57
85a -8.0519 96a -0.3374 16.16
86a -7.9433 95a -0.5790 2.2
86a -7.9433 96a -0.3374 7.83
88a -7.0623 99a 0.2765 2.19
89a -6.6520 101a 0.6396 8.84
90a -6.6293 100a 0.3119 1.53
90a -6.6293 102a 0.7211 1.21

75 singlet∆E (eV): 6.75Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 95a -0.5790 1.25
85a -8.0519 96a -0.3374 1.94
87a -7.2224 100a 0.3119 2.32
88a -7.0623 99a 0.2765 2.68
88a -7.0623 103a 0.7740 2.54
89a -6.6520 101a 0.6396 1.12
89a -6.6520 102a 0.7211 4.82
90a -6.6293 101a 0.6396 6.98
90a -6.6293 102a 0.7211 1.63
90a -6.6293 105a 0.9423 1.27

76 singlet∆E (eV): 6.76Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 5.47
83a -8.4280 97a -0.1365 1.15
84a -8.2275 94a -0.7970 7.06
84a -8.2275 95a -0.5790 3.68
85a -8.0519 95a -0.5790 1.32
85a -8.0519 96a -0.3374 4.46
86a -7.9433 95a -0.5790 1.15
87a -7.2224 98a 0.1110 1.35
87a -7.2224 99a 0.2765 6.51
87a -7.2224 100a 0.3119 20.04

77 singlet∆E (eV): 6.77Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 94a -0.7970 3.07
87a -7.2224 100a 0.3119 3.64
88a -7.0623 101a 0.6396 2.12
89a -6.6520 99a 0.2765 2.8
89a -6.6520 102a 0.7211 4.18
89a -6.6520 107a 1.0031 1.27
89a -6.6520 108a 1.1004 1.18
90a -6.6293 99a 0.2765 1.88
90a -6.6293 101a 0.6396 1.29
90a -6.6293 102a 0.7211 25.06

78 singlet∆E (eV): 6.79Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 41.37
83a -8.4280 94a -0.7970 1.26
84a -8.2275 93a -1.0032 1.81
84a -8.2275 94a -0.7970 16.32
84a -8.2275 95a -0.5790 2.5
85a -8.0519 96a -0.3374 2.66
87a -7.2224 100a 0.3119 2.44
91a -6.4177 104a 0.8331 8.45
91a -6.4177 106a 0.9754 2.42
91a -6.4177 108a 1.1004 1.96

79 singlet∆E (eV): 6.79Osc. strength : 6.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 98a 0.1110 3.65
89a -6.6520 101a 0.6396 12.59
89a -6.6520 102a 0.7211 24.21
89a -6.6520 103a 0.7740 2.97
89a -6.6520 105a 0.9423 3.26
89a -6.6520 106a 0.9754 10.46
89a -6.6520 108a 1.1004 6.57
90a -6.6293 98a 0.1110 2.21
90a -6.6293 99a 0.2765 1.91
90a -6.6293 101a 0.6396 3.79

80 singlet∆E (eV): 6.81Osc. strength : 5.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 3.23
83a -8.4280 94a -0.7970 1.03
88a -7.0623 99a 0.2765 2.16
90a -6.6293 102a 0.7211 9.6
90a -6.6293 105a 0.9423 1.03
90a -6.6293 106a 0.9754 1.54
91a -6.4177 103a 0.7740 1.57
91a -6.4177 104a 0.8331 2.46
91a -6.4177 105a 0.9423 10.4
91a -6.4177 106a 0.9754 9.96

81 singlet∆E (eV): 6.83Osc. strength : 8.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 94a -0.7970 7.53
87a -7.2224 98a 0.1110 7.64
87a -7.2224 99a 0.2765 2.05
87a -7.2224 100a 0.3119 3.27
87a -7.2224 103a 0.7740 1.02
88a -7.0623 99a 0.2765 33.19
88a -7.0623 100a 0.3119 8.98
89a -6.6520 102a 0.7211 1.91
91a -6.4177 104a 0.8331 2.89
91a -6.4177 106a 0.9754 2.83

82 singlet∆E (eV): 6.85Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 95a -0.5790 4.13
89a -6.6520 99a 0.2765 4.36
89a -6.6520 100a 0.3119 2.85
89a -6.6520 102a 0.7211 3.55
89a -6.6520 103a 0.7740 9.87
89a -6.6520 107a 1.0031 6.63
89a -6.6520 108a 1.1004 4.63
90a -6.6293 102a 0.7211 4.61
90a -6.6293 103a 0.7740 23.84
90a -6.6293 104a 0.8331 4.17

83 singlet∆E (eV): 6.86Osc. strength : 9.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 93a -1.0032 4.47
84a -8.2275 94a -0.7970 1.32
84a -8.2275 95a -0.5790 11.16
87a -7.2224 98a 0.1110 2.94
88a -7.0623 99a 0.2765 11.86
88a -7.0623 100a 0.3119 5.78
89a -6.6520 103a 0.7740 3.33
90a -6.6293 103a 0.7740 1.12
91a -6.4177 104a 0.8331 2.55
91a -6.4177 105a 0.9423 2.51

84 singlet∆E (eV): 6.86Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 1.09
88a -7.0623 99a 0.2765 2.23
89a -6.6520 102a 0.7211 1.68
89a -6.6520 103a 0.7740 21.21
89a -6.6520 104a 0.8331 5.11
89a -6.6520 105a 0.9423 2.82
89a -6.6520 106a 0.9754 8.15
89a -6.6520 107a 1.0031 1.87
89a -6.6520 108a 1.1004 4.89
90a -6.6293 98a 0.1110 2.05

85 singlet∆E (eV): 6.88Osc. strength : 2.44E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 2.27
84a -8.2275 94a -0.7970 12.95
84a -8.2275 95a -0.5790 34.9
85a -8.0519 96a -0.3374 1.41
90a -6.6293 103a 0.7740 1
91a -6.4177 106a 0.9754 1.75
91a -6.4177 108a 1.1004 3.24
92a -5.9545 110a 1.4732 18.02
92a -5.9545 112a 1.5913 3.24

86 singlet∆E (eV): 6.89Osc. strength : 9.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 17.58
83a -8.4280 95a -0.5790 3.5
84a -8.2275 93a -1.0032 2.35
87a -7.2224 99a 0.2765 27.86
87a -7.2224 100a 0.3119 2.58
88a -7.0623 102a 0.7211 1.6
88a -7.0623 103a 0.7740 1.04
90a -6.6293 102a 0.7211 1.7
90a -6.6293 103a 0.7740 1.64
90a -6.6293 106a 0.9754 1.84

87 singlet∆E (eV): 6.91Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 18.37
83a -8.4280 95a -0.5790 3.59
84a -8.2275 93a -1.0032 1.4
84a -8.2275 94a -0.7970 1.79
84a -8.2275 95a -0.5790 6.7
87a -7.2224 100a 0.3119 3.13
88a -7.0623 100a 0.3119 1.43
90a -6.6293 106a 0.9754 4.74
90a -6.6293 107a 1.0031 2.28
91a -6.4177 106a 0.9754 1.68

88 singlet∆E (eV): 6.93Osc. strength : 7.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 10.99
86a -7.9433 97a -0.1365 1.06
89a -6.6520 103a 0.7740 4.17
89a -6.6520 109a 1.2852 1.63
89a -6.6520 113a 1.6963 2.65
90a -6.6293 99a 0.2765 1.49
90a -6.6293 101a 0.6396 1.73
90a -6.6293 103a 0.7740 7.93
90a -6.6293 106a 0.9754 22.45
90a -6.6293 107a 1.0031 13.07

89 singlet∆E (eV): 6.93Osc. strength : 6.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 15.44
84a -8.2275 93a -1.0032 1.25
86a -7.9433 97a -0.1365 1.64
87a -7.2224 99a 0.2765 21.55
87a -7.2224 100a 0.3119 12.14
88a -7.0623 98a 0.1110 1.42
88a -7.0623 103a 0.7740 1.24
90a -6.6293 103a 0.7740 1.3
90a -6.6293 106a 0.9754 4.2
90a -6.6293 107a 1.0031 2.93

90 singlet∆E (eV): 6.94Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 6.25
87a -7.2224 99a 0.2765 7.05
89a -6.6520 101a 0.6396 1.13
89a -6.6520 106a 0.9754 8.14
89a -6.6520 107a 1.0031 3.72
90a -6.6293 101a 0.6396 1.13
90a -6.6293 106a 0.9754 3.16
90a -6.6293 107a 1.0031 1.59
91a -6.4177 105a 0.9423 1.28
91a -6.4177 106a 0.9754 1.07

91 singlet∆E (eV): 6.95Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 1.26
84a -8.2275 95a -0.5790 1.32
87a -7.2224 99a 0.2765 3.14
89a -6.6520 101a 0.6396 2.08
89a -6.6520 102a 0.7211 2.56
89a -6.6520 103a 0.7740 4.34
89a -6.6520 106a 0.9754 28.54
89a -6.6520 107a 1.0031 17.33
90a -6.6293 103a 0.7740 2.7
90a -6.6293 109a 1.2852 2.76

92 singlet∆E (eV): 6.98Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 93a -1.0032 65.51
82a -8.6998 94a -0.7970 2.53
83a -8.4280 94a -0.7970 2.07
83a -8.4280 95a -0.5790 5.41
84a -8.2275 96a -0.3374 5.11
86a -7.9433 97a -0.1365 5.61
92a -5.9545 113a 1.6963 1.62

93 singlet∆E (eV): 6.99Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 101a 0.6396 4.9
89a -6.6520 102a 0.7211 3.45
89a -6.6520 103a 0.7740 1.74
89a -6.6520 104a 0.8331 7
89a -6.6520 105a 0.9423 1.78
89a -6.6520 106a 0.9754 4.27
89a -6.6520 107a 1.0031 1.15
90a -6.6293 101a 0.6396 3.43
90a -6.6293 102a 0.7211 6.77
90a -6.6293 103a 0.7740 5.89

94 singlet∆E (eV): 7.01Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 93a -1.0032 18.94
83a -8.4280 95a -0.5790 4.66
84a -8.2275 96a -0.3374 1.33
85a -8.0519 98a 0.1110 1.31
85a -8.0519 100a 0.3119 1.55
86a -7.9433 97a -0.1365 45.46
86a -7.9433 98a 0.1110 1.79
86a -7.9433 100a 0.3119 1.14
89a -6.6520 104a 0.8331 5.69
90a -6.6293 101a 0.6396 1.26

95 singlet∆E (eV): 7.03Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 1.71
83a -8.4280 95a -0.5790 4.18
89a -6.6520 102a 0.7211 1.29
90a -6.6293 104a 0.8331 6.61
90a -6.6293 107a 1.0031 1.47
91a -6.4177 106a 0.9754 3.34
91a -6.4177 108a 1.1004 1.02
91a -6.4177 109a 1.2852 2.9
92a -5.9545 110a 1.4732 1.38
92a -5.9545 111a 1.5261 2.06

96 singlet∆E (eV): 7.05Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 93a -1.0032 1.95
83a -8.4280 95a -0.5790 5.93
87a -7.2224 99a 0.2765 1.91
89a -6.6520 101a 0.6396 1.48
89a -6.6520 103a 0.7740 1.28
89a -6.6520 104a 0.8331 45.69
89a -6.6520 105a 0.9423 5.06
89a -6.6520 107a 1.0031 1.38
90a -6.6293 101a 0.6396 1.43
90a -6.6293 102a 0.7211 1.21

97 singlet∆E (eV): 7.06Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 97a -0.1365 6.02
86a -7.9433 97a -0.1365 6.57
87a -7.2224 99a 0.2765 2.83
87a -7.2224 100a 0.3119 10.83
88a -7.0623 101a 0.6396 7.99
88a -7.0623 102a 0.7211 1.23
89a -6.6520 104a 0.8331 3.47
91a -6.4177 109a 1.2852 32.18
92a -5.9545 112a 1.5913 2.95
92a -5.9545 113a 1.6963 5.57

98 singlet∆E (eV): 7.07Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 93a -1.0032 4.14
82a -8.6998 93a -1.0032 2.59
83a -8.4280 95a -0.5790 49.71
86a -7.9433 97a -0.1365 15.19
87a -7.2224 100a 0.3119 1.76
89a -6.6520 104a 0.8331 4.79
91a -6.4177 109a 1.2852 3.08
92a -5.9545 113a 1.6963 3.54

99 singlet∆E (eV): 7.09Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 95a -0.5790 3.22
83a -8.4280 96a -0.3374 1.13
84a -8.2275 95a -0.5790 1.63
84a -8.2275 96a -0.3374 11.36
85a -8.0519 97a -0.1365 51.04
85a -8.0519 100a 0.3119 1.82
86a -7.9433 98a 0.1110 3.16
86a -7.9433 99a 0.2765 1.37
86a -7.9433 100a 0.3119 3.56
87a -7.2224 100a 0.3119 1.41

100 singlet∆E (eV): 7.10Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 98a 0.1110 1.39
87a -7.2224 100a 0.3119 1.27
87a -7.2224 101a 0.6396 2.28
87a -7.2224 102a 0.7211 1.01
87a -7.2224 105a 0.9423 3.62
88a -7.0623 100a 0.3119 1.43
88a -7.0623 101a 0.6396 30.3
88a -7.0623 102a 0.7211 3.91
88a -7.0623 103a 0.7740 15
89a -6.6520 107a 1.0031 1.19

101 singlet∆E (eV): 7.11Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 93a -1.0032 37.39
83a -8.4280 95a -0.5790 6.96
84a -8.2275 96a -0.3374 30.55
85a -8.0519 97a -0.1365 7.43
90a -6.6293 107a 1.0031 1.13

102 singlet∆E (eV): 7.11Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 93a -1.0032 3.5
85a -8.0519 97a -0.1365 1.31
87a -7.2224 101a 0.6396 1.35
88a -7.0623 101a 0.6396 1.39
88a -7.0623 103a 0.7740 1.34
89a -6.6520 101a 0.6396 1.36
89a -6.6520 102a 0.7211 7.77
89a -6.6520 103a 0.7740 1.52
89a -6.6520 105a 0.9423 1.01
89a -6.6520 106a 0.9754 5.55

103 singlet∆E (eV): 7.14Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 93a -1.0032 43.42
82a -8.6998 93a -1.0032 1.34
84a -8.2275 96a -0.3374 24.42
85a -8.0519 97a -0.1365 2.7
87a -7.2224 100a 0.3119 1.45
88a -7.0623 101a 0.6396 1.28
88a -7.0623 103a 0.7740 1.71
88a -7.0623 105a 0.9423 1.27
91a -6.4177 108a 1.1004 1.48
92a -5.9545 114a 1.8615 2.34

104 singlet∆E (eV): 7.15Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 93a -1.0032 3.51
84a -8.2275 96a -0.3374 10.83
86a -7.9433 97a -0.1365 1.12
87a -7.2224 100a 0.3119 2.21
87a -7.2224 102a 0.7211 1.34
87a -7.2224 103a 0.7740 3.6
87a -7.2224 104a 0.8331 1.5
87a -7.2224 108a 1.1004 1.6
88a -7.0623 100a 0.3119 1.61
88a -7.0623 101a 0.6396 8.06

105 singlet∆E (eV): 7.16Osc. strength : 6.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 97a -0.1365 1.4
87a -7.2224 101a 0.6396 26.68
87a -7.2224 104a 0.8331 1
87a -7.2224 105a 0.9423 7.12
87a -7.2224 108a 1.1004 1.37
88a -7.0623 100a 0.3119 3.47
88a -7.0623 102a 0.7211 6.79
88a -7.0623 104a 0.8331 17.69
88a -7.0623 105a 0.9423 5.39
90a -6.6293 108a 1.1004 1.15

106 singlet∆E (eV): 7.17Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 94a -0.7970 1.28
87a -7.2224 98a 0.1110 1.29
87a -7.2224 100a 0.3119 2.91
87a -7.2224 101a 0.6396 1.42
87a -7.2224 102a 0.7211 1.34
87a -7.2224 105a 0.9423 1.69
88a -7.0623 101a 0.6396 6.29
88a -7.0623 103a 0.7740 3.59
88a -7.0623 106a 0.9754 1.09
88a -7.0623 107a 1.0031 3.67

107 singlet∆E (eV): 7.18Osc. strength : 6.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 102a 0.7211 1.83
89a -6.6520 103a 0.7740 19.43
89a -6.6520 104a 0.8331 2.19
89a -6.6520 105a 0.9423 1.18
89a -6.6520 106a 0.9754 9.73
89a -6.6520 107a 1.0031 19.5
89a -6.6520 108a 1.1004 4.42
90a -6.6293 102a 0.7211 1.32
90a -6.6293 103a 0.7740 9.23
90a -6.6293 105a 0.9423 1.42

108 singlet∆E (eV): 7.19Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 93a -1.0032 12.97
82a -8.6998 93a -1.0032 1.99
82a -8.6998 94a -0.7970 49.23
82a -8.6998 95a -0.5790 12.94
88a -7.0623 102a 0.7211 4.18
92a -5.9545 114a 1.8615 4.39

109 singlet∆E (eV): 7.20Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 93a -1.0032 8.44
82a -8.6998 94a -0.7970 3.75
82a -8.6998 95a -0.5790 1.18
83a -8.4280 96a -0.3374 4.94
84a -8.2275 97a -0.1365 3.25
87a -7.2224 100a 0.3119 1.34
87a -7.2224 101a 0.6396 2.4
87a -7.2224 102a 0.7211 7.25
87a -7.2224 105a 0.9423 1.72
88a -7.0623 101a 0.6396 1.69

110 singlet∆E (eV): 7.20Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 93a -1.0032 6.24
83a -8.4280 96a -0.3374 3.65
84a -8.2275 96a -0.3374 1
87a -7.2224 98a 0.1110 1.5
87a -7.2224 99a 0.2765 1.75
87a -7.2224 102a 0.7211 2.5
87a -7.2224 104a 0.8331 2.35
87a -7.2224 105a 0.9423 2.03
87a -7.2224 108a 1.1004 1.39
88a -7.0623 102a 0.7211 8.18

111 singlet∆E (eV): 7.21Osc. strength : 4.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 93a -1.0032 1.48
87a -7.2224 102a 0.7211 3.9
87a -7.2224 103a 0.7740 3.12
88a -7.0623 102a 0.7211 1.27
88a -7.0623 103a 0.7740 5.69
88a -7.0623 104a 0.8331 2.35
88a -7.0623 105a 0.9423 2.97
91a -6.4177 108a 1.1004 1.51
92a -5.9545 115a 1.9403 30.5
92a -5.9545 116a 1.9900 25.96

112 singlet∆E (eV): 7.22Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 93a -1.0032 51.66
80a -8.9394 94a -0.7970 3.91
81a -8.8611 94a -0.7970 1.15
82a -8.6998 94a -0.7970 12.81
82a -8.6998 95a -0.5790 4.87
83a -8.4280 96a -0.3374 1.49
87a -7.2224 102a 0.7211 1.03
88a -7.0623 108a 1.1004 1.77
91a -6.4177 109a 1.2852 1.06
92a -5.9545 115a 1.9403 3.09

113 singlet∆E (eV): 7.23Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -8.2275 97a -0.1365 2.09
87a -7.2224 102a 0.7211 2.68
87a -7.2224 103a 0.7740 1.64
88a -7.0623 102a 0.7211 22.25
88a -7.0623 103a 0.7740 1.44
88a -7.0623 105a 0.9423 3.17
88a -7.0623 106a 0.9754 1.19
88a -7.0623 107a 1.0031 10.84
88a -7.0623 108a 1.1004 1.88
90a -6.6293 105a 0.9423 1.62

114 singlet∆E (eV): 7.24Osc. strength : 3.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 93a -1.0032 6.08
82a -8.6998 94a -0.7970 2.06
83a -8.4280 96a -0.3374 9.18
83a -8.4280 98a 0.1110 1.46
84a -8.2275 97a -0.1365 12.05
87a -7.2224 99a 0.2765 1.05
87a -7.2224 100a 0.3119 1.45
87a -7.2224 101a 0.6396 3.49
87a -7.2224 108a 1.1004 2.18
88a -7.0623 101a 0.6396 2.04

115 singlet∆E (eV): 7.25Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 94a -0.7970 1.68
83a -8.4280 96a -0.3374 11.22
83a -8.4280 98a 0.1110 4.36
84a -8.2275 97a -0.1365 43.84
87a -7.2224 101a 0.6396 1.42
87a -7.2224 103a 0.7740 1.22
88a -7.0623 102a 0.7211 2.2
88a -7.0623 104a 0.8331 2.05
89a -6.6520 108a 1.1004 1.25
91a -6.4177 109a 1.2852 1.3

116 singlet∆E (eV): 7.26Osc. strength : 3.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 94a -0.7970 1.58
83a -8.4280 96a -0.3374 11.1
87a -7.2224 108a 1.1004 1.24
88a -7.0623 102a 0.7211 2.51
88a -7.0623 103a 0.7740 1.06
88a -7.0623 105a 0.9423 2.65
89a -6.6520 105a 0.9423 8.93
89a -6.6520 108a 1.1004 10.45
90a -6.6293 104a 0.8331 2.73
90a -6.6293 105a 0.9423 23.81

117 singlet∆E (eV): 7.26Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 94a -0.7970 3.14
81a -8.8611 95a -0.5790 1.23
82a -8.6998 94a -0.7970 1.13
82a -8.6998 95a -0.5790 2.75
83a -8.4280 96a -0.3374 25.79
84a -8.2275 97a -0.1365 8.7
87a -7.2224 105a 0.9423 1.97
88a -7.0623 103a 0.7740 1.78
88a -7.0623 106a 0.9754 1.25
88a -7.0623 108a 1.1004 3.69

118 singlet∆E (eV): 7.27Osc. strength : 6.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 101a 0.6396 4.02
87a -7.2224 106a 0.9754 1.58
87a -7.2224 108a 1.1004 2.41
88a -7.0623 103a 0.7740 1.87
88a -7.0623 105a 0.9423 1.39
88a -7.0623 107a 1.0031 1.5
88a -7.0623 108a 1.1004 1.91
89a -6.6520 102a 0.7211 2.01
89a -6.6520 103a 0.7740 1.1
89a -6.6520 105a 0.9423 9.46

119 singlet∆E (eV): 7.29Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 94a -0.7970 1.51
82a -8.6998 95a -0.5790 8.47
87a -7.2224 101a 0.6396 5.88
87a -7.2224 102a 0.7211 3.62
87a -7.2224 103a 0.7740 2.03
87a -7.2224 105a 0.9423 1.06
87a -7.2224 107a 1.0031 2.47
88a -7.0623 102a 0.7211 2.63
88a -7.0623 103a 0.7740 15.2
88a -7.0623 105a 0.9423 1.13

120 singlet∆E (eV): 7.29Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 94a -0.7970 48.65
81a -8.8611 95a -0.5790 29.06
83a -8.4280 96a -0.3374 5.5
89a -6.6520 108a 1.1004 2.26

121 singlet∆E (eV): 7.30Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 94a -0.7970 1.25
84a -8.2275 97a -0.1365 2.85
87a -7.2224 101a 0.6396 19.84
87a -7.2224 102a 0.7211 4.57
87a -7.2224 106a 0.9754 6.03
87a -7.2224 108a 1.1004 8.05
88a -7.0623 98a 0.1110 1.2
88a -7.0623 104a 0.8331 2.96
88a -7.0623 105a 0.9423 2.42
88a -7.0623 107a 1.0031 3.3

122 singlet∆E (eV): 7.31Osc. strength : 4.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 94a -0.7970 16.99
82a -8.6998 95a -0.5790 50.51
82a -8.6998 96a -0.3374 1.67
83a -8.4280 96a -0.3374 7.13
83a -8.4280 97a -0.1365 1.39
85a -8.0519 97a -0.1365 1.36
86a -7.9433 98a 0.1110 1.3
87a -7.2224 102a 0.7211 2.46
87a -7.2224 103a 0.7740 1.01
88a -7.0623 103a 0.7740 1.2

123 singlet∆E (eV): 7.33Osc. strength : 6.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 95a -0.5790 1.54
83a -8.4280 97a -0.1365 1.69
84a -8.2275 97a -0.1365 1.31
84a -8.2275 98a 0.1110 1.1
87a -7.2224 101a 0.6396 1.3
87a -7.2224 102a 0.7211 14.65
87a -7.2224 103a 0.7740 1.33
88a -7.0623 102a 0.7211 1.14
88a -7.0623 105a 0.9423 1.32
88a -7.0623 106a 0.9754 1.48

124 singlet∆E (eV): 7.34Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 94a -0.7970 1.01
81a -8.8611 95a -0.5790 1.99
83a -8.4280 96a -0.3374 1.8
83a -8.4280 97a -0.1365 3.68
84a -8.2275 98a 0.1110 1.83
87a -7.2224 103a 0.7740 2.83
88a -7.0623 106a 0.9754 1.44
89a -6.6520 101a 0.6396 1.15
89a -6.6520 105a 0.9423 1.15
89a -6.6520 107a 1.0031 3.93

125 singlet∆E (eV): 7.36Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 96a -0.3374 2.42
83a -8.4280 97a -0.1365 33.87
83a -8.4280 98a 0.1110 1.1
84a -8.2275 98a 0.1110 17.58
85a -8.0519 98a 0.1110 1.16
86a -7.9433 98a 0.1110 5.15
88a -7.0623 101a 0.6396 2.51
88a -7.0623 102a 0.7211 1.02
88a -7.0623 103a 0.7740 1.26
88a -7.0623 104a 0.8331 2.19

126 singlet∆E (eV): 7.37Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 97a -0.1365 1.03
87a -7.2224 106a 0.9754 1.84
88a -7.0623 104a 0.8331 1.02
89a -6.6520 109a 1.2852 42.01
90a -6.6293 107a 1.0031 3.53
90a -6.6293 108a 1.1004 2.51
90a -6.6293 109a 1.2852 3.38
90a -6.6293 111a 1.5261 2.25
91a -6.4177 111a 1.5261 4.89
91a -6.4177 112a 1.5913 2

127 singlet∆E (eV): 7.37Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 102a 0.7211 2.54
87a -7.2224 106a 0.9754 1.97
87a -7.2224 107a 1.0031 1.5
88a -7.0623 102a 0.7211 1.18
88a -7.0623 103a 0.7740 1.11
88a -7.0623 104a 0.8331 5.68
89a -6.6520 109a 1.2852 5.22
90a -6.6293 109a 1.2852 8.47
91a -6.4177 110a 1.4732 3.94
91a -6.4177 111a 1.5261 14.11

128 singlet∆E (eV): 7.38Osc. strength : 7.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 97a -0.1365 6.7
84a -8.2275 98a 0.1110 3.28
87a -7.2224 101a 0.6396 3.09
87a -7.2224 102a 0.7211 10.04
88a -7.0623 103a 0.7740 3.59
88a -7.0623 104a 0.8331 6.23
88a -7.0623 106a 0.9754 1.88
88a -7.0623 107a 1.0031 4.36
90a -6.6293 109a 1.2852 2.07
91a -6.4177 111a 1.5261 24.76

129 singlet∆E (eV): 7.39Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 95a -0.5790 1.53
86a -7.9433 98a 0.1110 4.78
87a -7.2224 102a 0.7211 2.22
87a -7.2224 103a 0.7740 30.74
87a -7.2224 107a 1.0031 7.71
87a -7.2224 108a 1.1004 1.01
88a -7.0623 99a 0.2765 1.46
88a -7.0623 106a 0.9754 9.78
88a -7.0623 108a 1.1004 1.62
88a -7.0623 109a 1.2852 1.46

130 singlet∆E (eV): 7.41Osc. strength : 9.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 94a -0.7970 16.22
81a -8.8611 95a -0.5790 22.87
86a -7.9433 98a 0.1110 6.73
87a -7.2224 102a 0.7211 1.2
88a -7.0623 103a 0.7740 1.82
88a -7.0623 104a 0.8331 8.69
88a -7.0623 105a 0.9423 1.77
91a -6.4177 110a 1.4732 5.6
91a -6.4177 111a 1.5261 3.63
91a -6.4177 112a 1.5913 7.09

131 singlet∆E (eV): 7.41Osc. strength : 8.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 93a -1.0032 1.56
80a -8.9394 94a -0.7970 19.29
80a -8.9394 95a -0.5790 12.88
81a -8.8611 94a -0.7970 11.22
81a -8.8611 95a -0.5790 8.6
87a -7.2224 101a 0.6396 1.08
87a -7.2224 103a 0.7740 5.02
88a -7.0623 104a 0.8331 13.13
88a -7.0623 105a 0.9423 3.56
88a -7.0623 107a 1.0031 1.1

132 singlet∆E (eV): 7.42Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 93a -1.0032 1.44
80a -8.9394 94a -0.7970 20.25
80a -8.9394 95a -0.5790 8.35
81a -8.8611 94a -0.7970 8.01
81a -8.8611 95a -0.5790 23.11
83a -8.4280 96a -0.3374 1.3
87a -7.2224 106a 0.9754 1.16
88a -7.0623 106a 0.9754 2.19
88a -7.0623 107a 1.0031 3.03
91a -6.4177 110a 1.4732 2.67

133 singlet∆E (eV): 7.43Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 94a -0.7970 14.89
80a -8.9394 95a -0.5790 7.4
86a -7.9433 98a 0.1110 1.19
87a -7.2224 102a 0.7211 4.27
87a -7.2224 103a 0.7740 2.27
87a -7.2224 106a 0.9754 2.92
87a -7.2224 108a 1.1004 1.06
88a -7.0623 104a 0.8331 9.65
88a -7.0623 105a 0.9423 4.82
88a -7.0623 106a 0.9754 9.01

134 singlet∆E (eV): 7.43Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 97a -0.1365 3.13
84a -8.2275 98a 0.1110 2.47
85a -8.0519 97a -0.1365 1.65
86a -7.9433 97a -0.1365 1.29
86a -7.9433 98a 0.1110 57.62
86a -7.9433 99a 0.2765 1.99
86a -7.9433 100a 0.3119 1.01
87a -7.2224 103a 0.7740 2.7
91a -6.4177 111a 1.5261 3.37
91a -6.4177 112a 1.5913 3.09

135 singlet∆E (eV): 7.46Osc. strength : 5.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 101a 0.6396 1.62
87a -7.2224 103a 0.7740 1.05
87a -7.2224 104a 0.8331 5.14
87a -7.2224 105a 0.9423 1.04
87a -7.2224 106a 0.9754 8.65
87a -7.2224 107a 1.0031 2.15
88a -7.0623 103a 0.7740 1.08
88a -7.0623 106a 0.9754 5.78
90a -6.6293 110a 1.4732 1.56
91a -6.4177 112a 1.5913 1.06

136 singlet∆E (eV): 7.47Osc. strength : 4.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.9433 98a 0.1110 1.04
87a -7.2224 104a 0.8331 1.42
87a -7.2224 105a 0.9423 2.01
87a -7.2224 106a 0.9754 17.07
87a -7.2224 107a 1.0031 10.87
87a -7.2224 108a 1.1004 1.09
88a -7.0623 102a 0.7211 1.21
88a -7.0623 109a 1.2852 1.03
89a -6.6520 110a 1.4732 1.04
90a -6.6293 109a 1.2852 3.46

137 singlet∆E (eV): 7.48Osc. strength : 8.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 102a 0.7211 1.46
87a -7.2224 104a 0.8331 1.58
87a -7.2224 105a 0.9423 1.23
87a -7.2224 106a 0.9754 4.78
87a -7.2224 107a 1.0031 2.42
88a -7.0623 104a 0.8331 1.16
91a -6.4177 110a 1.4732 3.18
91a -6.4177 112a 1.5913 12
92a -5.9545 115a 1.9403 2.82
92a -5.9545 117a 2.0988 1.24

138 singlet∆E (eV): 7.49Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 94a -0.7970 2.05
82a -8.6998 96a -0.3374 17.46
85a -8.0519 98a 0.1110 31.4
86a -7.9433 99a 0.2765 3.24
86a -7.9433 100a 0.3119 2.03
86a -7.9433 101a 0.6396 1.13
87a -7.2224 107a 1.0031 1.35
89a -6.6520 112a 1.5913 2.29
89a -6.6520 113a 1.6963 3.28
90a -6.6293 110a 1.4732 6.71

139 singlet∆E (eV): 7.50Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.9433 99a 0.2765 3.4
88a -7.0623 106a 0.9754 1.26
88a -7.0623 107a 1.0031 1.4
89a -6.6520 106a 0.9754 5.39
89a -6.6520 110a 1.4732 13.19
89a -6.6520 113a 1.6963 1.25
89a -6.6520 115a 1.9403 2.05
89a -6.6520 117a 2.0988 1.2
89a -6.6520 120a 2.3569 1
89a -6.6520 121a 2.3754 1.41

140 singlet∆E (eV): 7.51Osc. strength : 9.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 94a -0.7970 2.45
80a -8.9394 95a -0.5790 2.52
82a -8.6998 95a -0.5790 1.04
82a -8.6998 96a -0.3374 19.17
85a -8.0519 98a 0.1110 6.6
86a -7.9433 99a 0.2765 5.32
86a -7.9433 100a 0.3119 1.8
87a -7.2224 104a 0.8331 9.41
87a -7.2224 105a 0.9423 1.3
87a -7.2224 107a 1.0031 1.37

141 singlet∆E (eV): 7.52Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 94a -0.7970 1.15
85a -8.0519 97a -0.1365 1.2
86a -7.9433 99a 0.2765 6.15
86a -7.9433 100a 0.3119 4.64
87a -7.2224 103a 0.7740 1.93
87a -7.2224 104a 0.8331 36.09
87a -7.2224 105a 0.9423 4.4
88a -7.0623 101a 0.6396 1.04
88a -7.0623 104a 0.8331 1.15
89a -6.6520 113a 1.6963 6.14

142 singlet∆E (eV): 7.52Osc. strength : 8.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6131 95a -0.5790 1.19
80a -8.9394 94a -0.7970 22.82
80a -8.9394 95a -0.5790 39.55
80a -8.9394 96a -0.3374 1.85
85a -8.0519 98a 0.1110 9.05
89a -6.6520 110a 1.4732 1.71
91a -6.4177 113a 1.6963 7.13

143 singlet∆E (eV): 7.53Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 94a -0.7970 1.68
80a -8.9394 95a -0.5790 5.76
80a -8.9394 96a -0.3374 2.06
81a -8.8611 96a -0.3374 4.98
82a -8.6998 95a -0.5790 1.27
82a -8.6998 96a -0.3374 47.21
85a -8.0519 98a 0.1110 20.46
86a -7.9433 100a 0.3119 2.18

144 singlet∆E (eV): 7.53Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 94a -0.7970 3.16
80a -8.9394 95a -0.5790 6.02
85a -8.0519 98a 0.1110 3.42
86a -7.9433 99a 0.2765 6.45
88a -7.0623 106a 0.9754 3.96
89a -6.6520 110a 1.4732 5.7
89a -6.6520 112a 1.5913 2.82
90a -6.6293 107a 1.0031 1.71
90a -6.6293 110a 1.4732 8.56
90a -6.6293 111a 1.5261 2.91

145 singlet∆E (eV): 7.54Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 95a -0.5790 1.24
85a -8.0519 97a -0.1365 3.43
86a -7.9433 97a -0.1365 1.44
86a -7.9433 99a 0.2765 45.06
86a -7.9433 100a 0.3119 2.83
87a -7.2224 104a 0.8331 12.48
87a -7.2224 105a 0.9423 1.03
89a -6.6520 107a 1.0031 1.13
89a -6.6520 110a 1.4732 3.58
90a -6.6293 112a 1.5913 2.45

146 singlet∆E (eV): 7.54Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 98a 0.1110 1.37
86a -7.9433 98a 0.1110 1.45
86a -7.9433 99a 0.2765 2.02
86a -7.9433 100a 0.3119 1.83
87a -7.2224 104a 0.8331 1.02
89a -6.6520 107a 1.0031 8.73
89a -6.6520 110a 1.4732 1.83
89a -6.6520 111a 1.5261 6.29
89a -6.6520 112a 1.5913 16.66
89a -6.6520 115a 1.9403 4.78

147 singlet∆E (eV): 7.56Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.9433 100a 0.3119 6.73
87a -7.2224 102a 0.7211 2.09
87a -7.2224 103a 0.7740 1.61
88a -7.0623 106a 0.9754 3.46
88a -7.0623 107a 1.0031 3.19
88a -7.0623 108a 1.1004 2.32
89a -6.6520 107a 1.0031 1.58
89a -6.6520 111a 1.5261 14.02
89a -6.6520 112a 1.5913 6.57
90a -6.6293 107a 1.0031 4.08

148 singlet∆E (eV): 7.57Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 97a -0.1365 1.01
85a -8.0519 97a -0.1365 4.02
85a -8.0519 98a 0.1110 6.2
85a -8.0519 103a 0.7740 1.43
86a -7.9433 99a 0.2765 5.4
86a -7.9433 100a 0.3119 52.86
86a -7.9433 103a 0.7740 1.23
87a -7.2224 104a 0.8331 1.69
89a -6.6520 111a 1.5261 3.36
89a -6.6520 112a 1.5913 2.02

149 singlet∆E (eV): 7.57Osc. strength : 6.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.9433 99a 0.2765 2.9
87a -7.2224 102a 0.7211 7.35
87a -7.2224 103a 0.7740 6.13
87a -7.2224 104a 0.8331 1.12
87a -7.2224 106a 0.9754 5.16
87a -7.2224 107a 1.0031 1.38
88a -7.0623 102a 0.7211 1.53
88a -7.0623 106a 0.9754 16.74
88a -7.0623 107a 1.0031 17.24
88a -7.0623 108a 1.1004 9.45

150 singlet∆E (eV): 7.59Osc. strength : 8.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 96a -0.3374 1.64
85a -8.0519 99a 0.2765 1.11
86a -7.9433 99a 0.2765 1.44
89a -6.6520 106a 0.9754 1.69
89a -6.6520 109a 1.2852 2.1
89a -6.6520 110a 1.4732 9.44
89a -6.6520 113a 1.6963 7.95
89a -6.6520 114a 1.8615 3.25
89a -6.6520 116a 1.9900 2.24
89a -6.6520 121a 2.3754 1.17

151 singlet∆E (eV): 7.60Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 96a -0.3374 60.8
82a -8.6998 96a -0.3374 3.19
85a -8.0519 97a -0.1365 1.24
85a -8.0519 98a 0.1110 1.11
85a -8.0519 99a 0.2765 3.27
85a -8.0519 100a 0.3119 15.49
86a -7.9433 97a -0.1365 1.03

152 singlet∆E (eV): 7.61Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 96a -0.3374 20.68
82a -8.6998 96a -0.3374 1.69
85a -8.0519 97a -0.1365 2.21
85a -8.0519 99a 0.2765 4.12
85a -8.0519 100a 0.3119 23.41
86a -7.9433 97a -0.1365 1.83
87a -7.2224 106a 0.9754 1.2
90a -6.6293 110a 1.4732 1.75
91a -6.4177 113a 1.6963 1.82
91a -6.4177 114a 1.8615 2.56

153 singlet∆E (eV): 7.61Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 96a -0.3374 3.72
85a -8.0519 97a -0.1365 1.7
85a -8.0519 99a 0.2765 8.95
85a -8.0519 100a 0.3119 18.31
86a -7.9433 97a -0.1365 1.23
89a -6.6520 110a 1.4732 1.6
90a -6.6293 110a 1.4732 2.38
91a -6.4177 113a 1.6963 3.48
91a -6.4177 114a 1.8615 6.89
92a -5.9545 119a 2.1863 1.54

154 singlet∆E (eV): 7.63Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.0623 104a 0.8331 1.27
88a -7.0623 109a 1.2852 2.27
91a -6.4177 112a 1.5913 3.71
91a -6.4177 117a 2.0988 2.32
91a -6.4177 118a 2.1578 1.15
91a -6.4177 119a 2.1863 1.27
92a -5.9545 117a 2.0988 2.46
92a -5.9545 119a 2.1863 2.8
92a -5.9545 120a 2.3569 63.04
92a -5.9545 121a 2.3754 4.23

155 singlet∆E (eV): 7.67Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 103a 0.7740 7.38
87a -7.2224 104a 0.8331 4.2
87a -7.2224 105a 0.9423 13.51
87a -7.2224 106a 0.9754 14.54
87a -7.2224 107a 1.0031 8.22
88a -7.0623 102a 0.7211 2.04
88a -7.0623 104a 0.8331 1.55
88a -7.0623 105a 0.9423 17.44
88a -7.0623 107a 1.0031 1.33
88a -7.0623 108a 1.1004 6.75

156 singlet∆E (eV): 7.68Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 99a 0.2765 2.69
85a -8.0519 100a 0.3119 1.6
87a -7.2224 103a 0.7740 2.12
87a -7.2224 106a 0.9754 1.92
87a -7.2224 107a 1.0031 1.46
88a -7.0623 108a 1.1004 1.08
88a -7.0623 109a 1.2852 4.82
89a -6.6520 112a 1.5913 3.72
90a -6.6293 110a 1.4732 4.96
91a -6.4177 113a 1.6963 1.14

157 singlet∆E (eV): 7.68Osc. strength : 2.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 99a 0.2765 6
87a -7.2224 102a 0.7211 1.58
87a -7.2224 103a 0.7740 3.72
87a -7.2224 105a 0.9423 9.71
87a -7.2224 106a 0.9754 8.02
87a -7.2224 107a 1.0031 10.72
87a -7.2224 108a 1.1004 11.11
88a -7.0623 103a 0.7740 3.53
88a -7.0623 104a 0.8331 1.24
88a -7.0623 105a 0.9423 4.37

158 singlet∆E (eV): 7.69Osc. strength : 9.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 99a 0.2765 9.12
85a -8.0519 100a 0.3119 1.91
87a -7.2224 103a 0.7740 1.12
87a -7.2224 105a 0.9423 5.21
87a -7.2224 106a 0.9754 2.73
87a -7.2224 107a 1.0031 2.55
87a -7.2224 108a 1.1004 1.42
88a -7.0623 103a 0.7740 1.17
89a -6.6520 109a 1.2852 1.28
89a -6.6520 110a 1.4732 12.22

159 singlet∆E (eV): 7.69Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 99a 0.2765 23.79
85a -8.0519 100a 0.3119 6.87
86a -7.9433 99a 0.2765 1.12
88a -7.0623 108a 1.1004 1.15
88a -7.0623 109a 1.2852 1.98
89a -6.6520 109a 1.2852 1.11
89a -6.6520 110a 1.4732 9.37
89a -6.6520 111a 1.5261 10.02
89a -6.6520 112a 1.5913 7.53
89a -6.6520 114a 1.8615 1.1

160 singlet∆E (eV): 7.70Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -8.0519 99a 0.2765 16.82
85a -8.0519 100a 0.3119 4.41
87a -7.2224 105a 0.9423 1.73
87a -7.2224 108a 1.1004 2.09
88a -7.0623 109a 1.2852 1.82
89a -6.6520 110a 1.4732 5.34
89a -6.6520 111a 1.5261 6.38
89a -6.6520 112a 1.5913 11.52
89a -6.6520 114a 1.8615 1.03
90a -6.6293 109a 1.2852 1.2

161 singlet∆E (eV): 7.71Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 96a -0.3374 1.42
84a -8.2275 100a 0.3119 1.3
85a -8.0519 99a 0.2765 4.31
87a -7.2224 105a 0.9423 6.13
87a -7.2224 108a 1.1004 1.38
88a -7.0623 105a 0.9423 2.61
88a -7.0623 108a 1.1004 9.9
91a -6.4177 114a 1.8615 17.94
91a -6.4177 115a 1.9403 20.93
91a -6.4177 116a 1.9900 15.58

162 singlet∆E (eV): 7.71Osc. strength : 1.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 96a -0.3374 1.68
85a -8.0519 99a 0.2765 4.52
85a -8.0519 100a 0.3119 1.29
87a -7.2224 102a 0.7211 2.5
87a -7.2224 103a 0.7740 1.6
87a -7.2224 105a 0.9423 2.9
87a -7.2224 106a 0.9754 1.32
87a -7.2224 108a 1.1004 11.63
87a -7.2224 109a 1.2852 1.4
88a -7.0623 105a 0.9423 2.52

163 singlet∆E (eV): 7.73Osc. strength : 7.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6131 96a -0.3374 2.86
80a -8.9394 95a -0.5790 3.67
80a -8.9394 96a -0.3374 80.58
81a -8.8611 96a -0.3374 2.17
87a -7.2224 105a 0.9423 1.46

164 singlet∆E (eV): 7.74Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 96a -0.3374 1.22
83a -8.4280 97a -0.1365 1.6
84a -8.2275 98a 0.1110 2.95
87a -7.2224 105a 0.9423 2.41
87a -7.2224 108a 1.1004 4.21
88a -7.0623 108a 1.1004 2.42
88a -7.0623 109a 1.2852 6.89
89a -6.6520 110a 1.4732 4.01
89a -6.6520 111a 1.5261 7.68
89a -6.6520 112a 1.5913 2.15

165 singlet∆E (eV): 7.74Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -7.0623 109a 1.2852 1.52
89a -6.6520 110a 1.4732 7.24
89a -6.6520 111a 1.5261 19.84
89a -6.6520 112a 1.5913 2.06
89a -6.6520 113a 1.6963 13.3
89a -6.6520 115a 1.9403 1.05
89a -6.6520 116a 1.9900 2.64
89a -6.6520 121a 2.3754 1.19
90a -6.6293 110a 1.4732 2.14
90a -6.6293 111a 1.5261 6.71

166 singlet∆E (eV): 7.75Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 97a -0.1365 23.95
83a -8.4280 98a 0.1110 3.48
84a -8.2275 97a -0.1365 2.07
84a -8.2275 98a 0.1110 47.59
84a -8.2275 99a 0.2765 1.63
87a -7.2224 108a 1.1004 1.95
87a -7.2224 109a 1.2852 1.67
92a -5.9545 122a 2.4609 1.75

167 singlet∆E (eV): 7.76Osc. strength : 3.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 97a -0.1365 2.02
84a -8.2275 98a 0.1110 2.57
84a -8.2275 99a 0.2765 1.78
84a -8.2275 100a 0.3119 7.42
87a -7.2224 101a 0.6396 1.86
87a -7.2224 105a 0.9423 3.45
87a -7.2224 107a 1.0031 11.05
87a -7.2224 108a 1.1004 15.77
88a -7.0623 103a 0.7740 1.08
88a -7.0623 105a 0.9423 6.07

168 singlet∆E (eV): 7.79Osc. strength : 1.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 97a -0.1365 11.04
82a -8.6998 99a 0.2765 2.46
83a -8.4280 101a 0.6396 1.85
84a -8.2275 99a 0.2765 18.63
84a -8.2275 100a 0.3119 39.15
87a -7.2224 105a 0.9423 2.95
87a -7.2224 107a 1.0031 1.14
87a -7.2224 108a 1.1004 1.5
88a -7.0623 107a 1.0031 2.02
88a -7.0623 108a 1.1004 2.92

169 singlet∆E (eV): 7.80Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 97a -0.1365 1.08
84a -8.2275 98a 0.1110 1.02
84a -8.2275 100a 0.3119 2.47
87a -7.2224 107a 1.0031 2.65
88a -7.0623 109a 1.2852 6.9
88a -7.0623 111a 1.5261 1.44
91a -6.4177 115a 1.9403 11.55
91a -6.4177 116a 1.9900 19.97
91a -6.4177 119a 2.1863 1.11
91a -6.4177 120a 2.3569 1.13

170 singlet∆E (eV): 7.82Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 97a -0.1365 56.06
82a -8.6998 99a 0.2765 15.65
82a -8.6998 100a 0.3119 2.55
83a -8.4280 98a 0.1110 1.72
84a -8.2275 99a 0.2765 5.97
84a -8.2275 100a 0.3119 4.82
87a -7.2224 108a 1.1004 1.23

171 singlet∆E (eV): 7.83Osc. strength : 1.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6131 93a -1.0032 26.85
79a -9.6131 94a -0.7970 3.14
83a -8.4280 98a 0.1110 2.97
84a -8.2275 99a 0.2765 1.77
87a -7.2224 109a 1.2852 12.39
88a -7.0623 109a 1.2852 2.18
88a -7.0623 111a 1.5261 1.8
91a -6.4177 114a 1.8615 1.26
91a -6.4177 116a 1.9900 1.33
91a -6.4177 117a 2.0988 13.27

172 singlet∆E (eV): 7.83Osc. strength : 8.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6131 93a -1.0032 54.3
79a -9.6131 94a -0.7970 6.39
80a -8.9394 96a -0.3374 1.16
83a -8.4280 98a 0.1110 1.17
87a -7.2224 109a 1.2852 6.95
91a -6.4177 117a 2.0988 7.76
91a -6.4177 118a 2.1578 3.08
92a -5.9545 121a 2.3754 1.06

173 singlet∆E (eV): 7.84Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -8.6998 97a -0.1365 2.18
83a -8.4280 97a -0.1365 2.93
83a -8.4280 98a 0.1110 30.73
84a -8.2275 97a -0.1365 5.41
84a -8.2275 98a 0.1110 2.02
84a -8.2275 99a 0.2765 11.66
84a -8.2275 100a 0.3119 8.7
84a -8.2275 108a 1.1004 1.44
91a -6.4177 117a 2.0988 9.15
91a -6.4177 119a 2.1863 1.5

174 singlet∆E (eV): 7.85Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 97a -0.1365 1.26
83a -8.4280 98a 0.1110 3.79
84a -8.2275 99a 0.2765 2.41
84a -8.2275 100a 0.3119 1.8
87a -7.2224 108a 1.1004 1.87
87a -7.2224 109a 1.2852 5.65
88a -7.0623 109a 1.2852 4.36
88a -7.0623 110a 1.4732 1.93
88a -7.0623 111a 1.5261 1.5
91a -6.4177 115a 1.9403 3.7

175 singlet∆E (eV): 7.87Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -7.2224 107a 1.0031 4.51
87a -7.2224 109a 1.2852 7.84
88a -7.0623 112a 1.5913 3.98
91a -6.4177 115a 1.9403 11.68
91a -6.4177 116a 1.9900 7.22
91a -6.4177 117a 2.0988 6.07
91a -6.4177 118a 2.1578 4.89
92a -5.9545 122a 2.4609 7.06
92a -5.9545 123a 2.5729 29.68
92a -5.9545 126a 2.7609 1.38

176 singlet∆E (eV): 7.89Osc. strength : 3.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 97a -0.1365 1.31
84a -8.2275 100a 0.3119 1.31
86a -7.9433 101a 0.6396 1.19
87a -7.2224 109a 1.2852 30.76
88a -7.0623 111a 1.5261 1.35
91a -6.4177 115a 1.9403 1.61
91a -6.4177 117a 2.0988 14.37
91a -6.4177 118a 2.1578 14.61
91a -6.4177 120a 2.3569 1.79
92a -5.9545 122a 2.4609 1.39

177 singlet∆E (eV): 7.90Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 98a 0.1110 4.48
83a -8.4280 99a 0.2765 1.55
83a -8.4280 100a 0.3119 5.35
84a -8.2275 99a 0.2765 5.25
84a -8.2275 100a 0.3119 1.21
84a -8.2275 101a 0.6396 4.48
87a -7.2224 107a 1.0031 2.66
87a -7.2224 110a 1.4732 2.44
88a -7.0623 109a 1.2852 3.55
88a -7.0623 112a 1.5913 2.73

178 singlet∆E (eV): 7.92Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 98a 0.1110 7.14
84a -8.2275 99a 0.2765 10.49
84a -8.2275 100a 0.3119 3.38
86a -7.9433 101a 0.6396 7.14
88a -7.0623 109a 1.2852 1.06
89a -6.6520 112a 1.5913 1.34
89a -6.6520 115a 1.9403 2.96
89a -6.6520 116a 1.9900 9.12
90a -6.6293 108a 1.1004 1.35
90a -6.6293 112a 1.5913 2.51

179 singlet∆E (eV): 7.92Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 98a 0.1110 10.98
84a -8.2275 99a 0.2765 17.34
84a -8.2275 100a 0.3119 4.79
84a -8.2275 106a 0.9754 1.01
86a -7.9433 101a 0.6396 6.25
88a -7.0623 109a 1.2852 1.25
88a -7.0623 110a 1.4732 1.21
89a -6.6520 116a 1.9900 5.19
90a -6.6293 112a 1.5913 1.36
90a -6.6293 113a 1.6963 1.91

180 singlet∆E (eV): 7.93Osc. strength : 6.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 97a -0.1365 2.57
83a -8.4280 98a 0.1110 4.3
83a -8.4280 99a 0.2765 1.72
83a -8.4280 100a 0.3119 1.94
84a -8.2275 99a 0.2765 1.74
84a -8.2275 101a 0.6396 1.64
86a -7.9433 101a 0.6396 8.52
88a -7.0623 109a 1.2852 1.18
89a -6.6520 109a 1.2852 2
89a -6.6520 111a 1.5261 1.58

181 singlet∆E (eV): 7.94Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 97a -0.1365 3.53
83a -8.4280 99a 0.2765 13.46
83a -8.4280 100a 0.3119 27.7
84a -8.2275 99a 0.2765 1.84
84a -8.2275 100a 0.3119 1.09
84a -8.2275 101a 0.6396 6.27
84a -8.2275 102a 0.7211 3.12
86a -7.9433 101a 0.6396 2.94
86a -7.9433 102a 0.7211 2.36
88a -7.0623 109a 1.2852 3.07

182 singlet∆E (eV): 7.95Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 97a -0.1365 5.95
81a -8.8611 99a 0.2765 1.3
83a -8.4280 98a 0.1110 3.47
83a -8.4280 100a 0.3119 1.69
84a -8.2275 99a 0.2765 1.25
84a -8.2275 100a 0.3119 1.83
86a -7.9433 101a 0.6396 26.02
88a -7.0623 110a 1.4732 4.16
88a -7.0623 111a 1.5261 1.05
89a -6.6520 113a 1.6963 1.51

183 singlet∆E (eV): 7.95Osc. strength : 4.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 97a -0.1365 2.12
83a -8.4280 98a 0.1110 1.31
86a -7.9433 101a 0.6396 11.78
89a -6.6520 113a 1.6963 4.66
89a -6.6520 114a 1.8615 6.75
89a -6.6520 117a 2.0988 1.75
89a -6.6520 119a 2.1863 1.52
90a -6.6293 110a 1.4732 1.68
90a -6.6293 113a 1.6963 11.47
90a -6.6293 114a 1.8615 34.36

184 singlet∆E (eV): 7.97Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -8.4280 100a 0.3119 1.36
84a -8.2275 100a 0.3119 1.76
86a -7.9433 101a 0.6396 3.15
87a -7.2224 109a 1.2852 2.35
87a -7.2224 110a 1.4732 1.57
87a -7.2224 113a 1.6963 1.02
88a -7.0623 110a 1.4732 45.2
88a -7.0623 111a 1.5261 2.22
88a -7.0623 113a 1.6963 2.13
89a -6.6520 115a 1.9403 3.15

185 singlet∆E (eV): 7.97Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 97a -0.1365 1.48
87a -7.2224 109a 1.2852 2.11
88a -7.0623 110a 1.4732 6.01
89a -6.6520 111a 1.5261 1.23
89a -6.6520 115a 1.9403 6.78
89a -6.6520 117a 2.0988 3.48
89a -6.6520 119a 2.1863 1.52
90a -6.6293 117a 2.0988 2.98
90a -6.6293 118a 2.1578 1.06
91a -6.4177 117a 2.0988 7.16

186 singlet∆E (eV): 7.99Osc. strength : 4.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 97a -0.1365 1.11
81a -8.8611 97a -0.1365 22.93
81a -8.8611 99a 0.2765 6.32
86a -7.9433 101a 0.6396 3.08
86a -7.9433 102a 0.7211 7.49
87a -7.2224 107a 1.0031 1.46
87a -7.2224 110a 1.4732 1.98
88a -7.0623 111a 1.5261 7.26
88a -7.0623 112a 1.5913 7.71
88a -7.0623 113a 1.6963 3.53

187 singlet∆E (eV): 8.00Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 97a -0.1365 13.4
81a -8.8611 99a 0.2765 3.54
83a -8.4280 100a 0.3119 5.42
84a -8.2275 101a 0.6396 1.46
86a -7.9433 101a 0.6396 4.85
86a -7.9433 103a 0.7740 1.52
87a -7.2224 111a 1.5261 1.12
88a -7.0623 111a 1.5261 7.09
88a -7.0623 112a 1.5913 5.79
88a -7.0623 113a 1.6963 4.58

188 singlet∆E (eV): 8.01Osc. strength : 8.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -6.6520 112a 1.5913 2.47
89a -6.6520 113a 1.6963 2.12
89a -6.6520 115a 1.9403 2.6
89a -6.6520 116a 1.9900 3.02
89a -6.6520 118a 2.1578 8.14
89a -6.6520 119a 2.1863 1.94
89a -6.6520 120a 2.3569 1.59
89a -6.6520 123a 2.5729 1.01
90a -6.6293 112a 1.5913 1.17
90a -6.6293 115a 1.9403 17.41

189 singlet∆E (eV): 8.01Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -8.8611 97a -0.1365 1.34
89a -6.6520 112a 1.5913 1.48
89a -6.6520 113a 1.6963 8.3
89a -6.6520 114a 1.8615 5.01
89a -6.6520 115a 1.9403 11.05
89a -6.6520 116a 1.9900 7.43
89a -6.6520 117a 2.0988 4.76
90a -6.6293 112a 1.5913 1.66
90a -6.6293 113a 1.6963 4.53
90a -6.6293 114a 1.8615 2.61

190 singlet∆E (eV): 8.02Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.9433 102a 0.7211 9.06
88a -7.0623 111a 1.5261 9.66
88a -7.0623 112a 1.5913 1.46
89a -6.6520 113a 1.6963 8.06
89a -6.6520 114a 1.8615 26.71
89a -6.6520 115a 1.9403 1.19
89a -6.6520 116a 1.9900 2.13
89a -6.6520 117a 2.0988 1.37
90a -6.6293 113a 1.6963 1.84
90a -6.6293 114a 1.8615 8.32

191 singlet∆E (eV): 8.02Osc. strength : 7.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6131 94a -0.7970 1.07
85a -8.0519 101a 0.6396 1.97
86a -7.9433 102a 0.7211 5
89a -6.6520 112a 1.5913 1.04
89a -6.6520 114a 1.8615 17.9
89a -6.6520 115a 1.9403 1.86
89a -6.6520 116a 1.9900 2.15
89a -6.6520 117a 2.0988 2.09
90a -6.6293 114a 1.8615 6.6
90a -6.6293 116a 1.9900 2.15

192 singlet∆E (eV): 8.03Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6131 93a -1.0032 1.09
79a -9.6131 94a -0.7970 4.65
79a -9.6131 95a -0.5790 3.85
80a -8.9394 97a -0.1365 1.45
83a -8.4280 100a 0.3119 1.85
85a -8.0519 101a 0.6396 1.37
86a -7.9433 102a 0.7211 1.51
87a -7.2224 108a 1.1004 1.89
87a -7.2224 109a 1.2852 3.97
87a -7.2224 110a 1.4732 3.12

193 singlet∆E (eV): 8.03Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6131 94a -0.7970 4.3
79a -9.6131 95a -0.5790 2.73
80a -8.9394 97a -0.1365 4.67
80a -8.9394 99a 0.2765 1.49
81a -8.8611 97a -0.1365 5.09
84a -8.2275 99a 0.2765 1.37
85a -8.0519 100a 0.3119 1.29
85a -8.0519 101a 0.6396 8.87
86a -7.9433 101a 0.6396 2.63
86a -7.9433 102a 0.7211 29.61

194 singlet∆E (eV): 8.04Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6131 93a -1.0032 5.23
79a -9.6131 94a -0.7970 29.08
79a -9.6131 95a -0.5790 26.22
79a -9.6131 96a -0.3374 2.22
80a -8.9394 95a -0.5790 1.5
83a -8.4280 99a 0.2765 1.36
85a -8.0519 101a 0.6396 5.57
86a -7.9433 102a 0.7211 3.45
88a -7.0623 111a 1.5261 2.47
89a -6.6520 114a 1.8615 1.5

195 singlet∆E (eV): 8.04Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 97a -0.1365 26.66
80a -8.9394 99a 0.2765 6.44
83a -8.4280 99a 0.2765 12.72
83a -8.4280 100a 0.3119 5.14
84a -8.2275 99a 0.2765 1.63
85a -8.0519 101a 0.6396 10.78
86a -7.9433 101a 0.6396 1.07
86a -7.9433 103a 0.7740 6.84
86a -7.9433 105a 0.9423 1.12
86a -7.9433 107a 1.0031 2.23

196 singlet∆E (eV): 8.05Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -9.6131 94a -0.7970 2.26
79a -9.6131 95a -0.5790 2.54
83a -8.4280 100a 0.3119 1.38
85a -8.0519 101a 0.6396 4.56
86a -7.9433 102a 0.7211 1.37
87a -7.2224 110a 1.4732 1.36
88a -7.0623 112a 1.5913 3.44
89a -6.6520 114a 1.8615 1.57
89a -6.6520 118a 2.1578 1.73
90a -6.6293 114a 1.8615 1.4

197 singlet∆E (eV): 8.06Osc. strength : 6.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 97a -0.1365 4.09
81a -8.8611 97a -0.1365 5.66
83a -8.4280 99a 0.2765 3.89
85a -8.0519 98a 0.1110 1.07
85a -8.0519 101a 0.6396 38.35
85a -8.0519 108a 1.1004 2.02
86a -7.9433 102a 0.7211 17.42
88a -7.0623 111a 1.5261 2.18
91a -6.4177 121a 2.3754 1.36
92a -5.9545 124a 2.7031 3.39

198 singlet∆E (eV): 8.07Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 97a -0.1365 7.31
80a -8.9394 99a 0.2765 1.66
81a -8.8611 97a -0.1365 5.13
83a -8.4280 100a 0.3119 1.15
85a -8.0519 100a 0.3119 2.28
85a -8.0519 101a 0.6396 4.66
85a -8.0519 102a 0.7211 1.35
85a -8.0519 107a 1.0031 1.88
86a -7.9433 100a 0.3119 3.8
86a -7.9433 102a 0.7211 2.96

199 singlet∆E (eV): 8.08Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -7.9433 103a 0.7740 2.42
89a -6.6520 111a 1.5261 1.82
89a -6.6520 113a 1.6963 1.03
89a -6.6520 114a 1.8615 5.37
89a -6.6520 115a 1.9403 10.83
89a -6.6520 116a 1.9900 1.93
89a -6.6520 118a 2.1578 4.3
89a -6.6520 119a 2.1863 2.18
90a -6.6293 111a 1.5261 3.9
90a -6.6293 112a 1.5913 1.11

200 singlet∆E (eV): 8.09Osc. strength : 4.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -8.9394 97a -0.1365 3.98
83a -8.4280 99a 0.2765 7.76
83a -8.4280 100a 0.3119 2.45
85a -8.0519 102a 0.7211 1.84
86a -7.9433 103a 0.7740 1.52
86a -7.9433 107a 1.0031 1.01
87a -7.2224 110a 1.4732 1.33
87a -7.2224 112a 1.5913 1.9
89a -6.6520 116a 1.9900 2.3
90a -6.6293 117a 2.0988 1.13

Final results

Total Energy -1780.49527285 Eh
Final Single Point Energy -1780.39707605
CPCM Dielectric -0.05281181 Eh
Nuclear Repulsion 2339.69827762 Eh

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