GENERAL INFO

Title: /Principal_dataset/3o 3o-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328564
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H20N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C16 1.649360
S2 C14 1.649880
N3 C17 1.441227
N3 H31 1.028196
N3 H21 1.025082
N3 H22 1.064002
N4 H24 1.026095
N4 H30 1.027550
N4 C11 1.438776
N4 H23 1.071077
O5 C20 1.232055
O6 C10 1.231377
C7 C8 1.534180
C7 C19 1.506309
C7 C9 1.508376
C7 H25 1.089661
C8 H33 1.095419
C8 H32 1.090498
C8 C34 1.528609
C9 C11 1.348559
C9 C10 1.450593
C10 N12 1.369966
C11 N13 1.353189
N12 H29 1.014426
N12 C14 1.358331
N13 H28 1.015561
N13 C14 1.359365
N15 C17 1.351219
N15 H27 1.015328
N15 C16 1.360740
C16 N18 1.359350
C17 C19 1.349231
N18 C20 1.370611
N18 H26 1.014433
C19 C20 1.443382
C34 C37 1.521463
C34 H35 1.097542
C34 C36 1.521201
C36 H41 1.093770
C36 H42 1.095132
C36 H43 1.093043
C37 H39 1.093115
C37 H38 1.093117
C37 H40 1.095251

Solvation input

CPCM Dielectric -0.37508613Eh

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 -1781.34283833 Eh
Nuclear Repulsion 2383.77274676 Eh
Electronic Energy -4165.11558510 Eh
One Electron Energy -7128.65515063 Eh
Two Electron Energy 2963.53956554 Eh
Potential Energy -3555.80511232 Eh
Kinetic Energy 1774.46227398 Eh
Virial Ratio 2.00387755

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.20475 -3.18933 1.01541
y -2.96764 1.92347 -1.04417
z 31.59296 -29.23123 2.36173
μ [Debye] 7.05281

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 -65.464071 0.00 0 0.0000
1 singlet -65.326775 3.74 30133 331.867 1.99E-04 -1.05E-02 7.29E-04 4.55E-02 4.66E-02
2 singlet -65.326565 3.74 30179 331.359 1.22E-04 3.62E-02 -2.57E-03 -4.02E-03 3.66E-02
3 singlet -65.315920 4.03 32515 307.551 2.92E-01 -1.40 8.41E-01 5.21E-01 1.72
4 singlet -65.311267 4.16 33536 298.186 1.75E-02 2.08E-01 -1.11E-01 3.42E-01 4.15E-01
5 singlet -65.310113 4.19 33790 295.950 2.99E-04 5.33E-02 -7.38E-03 3.53E-03 5.40E-02
6 singlet -65.308982 4.22 34038 293.792 2.63E-04 -1.90E-02 -1.05E-02 4.54E-02 5.03E-02
7 singlet -65.303756 4.36 35185 284.214 1.40E-02 -1.85E-01 3.44E-02 -3.08E-01 3.62E-01
8 singlet -65.300754 4.44 35844 278.991 7.99E-02 -8.15E-01 -2.68E-02 2.62E-01 8.56E-01
9 singlet -65.297356 4.54 36590 273.305 1.57E-03 1.02E-01 -2.93E-02 -5.32E-02 1.19E-01
10 singlet -65.296474 4.56 36783 271.866 5.72E-04 6.22E-02 -3.24E-02 1.39E-02 7.15E-02
11 singlet -65.288613 4.77 38508 259.687 6.12E-01 2.17 -3.37E-01 -6.38E-01 2.28
12 singlet -65.281325 4.97 40108 249.330 8.91E-02 -5.04E-01 2.20E-01 -6.54E-01 8.55E-01
13 singlet -65.277863 5.07 40868 244.694 4.96E-03 -2.69E-02 6.45E-02 -1.87E-01 1.99E-01
14 singlet -65.277455 5.08 40957 244.159 3.70E-01 -1.15E-01 -1.49E-01 1.71 1.72
15 singlet -65.276261 5.11 41219 242.607 2.99E-02 4.64E-01 -1.01E-01 -1.14E-01 4.89E-01
16 singlet -65.276013 5.12 41274 242.287 2.85E-01 -1.43 4.79E-01 -1.29E-02 1.51
17 singlet -65.262720 5.48 44191 226.291 6.62E-03 1.02E-01 1.94E-01 3.52E-02 2.22E-01
18 singlet -65.261261 5.52 44511 224.664 1.39E-03 -2.97E-02 -7.01E-02 6.72E-02 1.01E-01
19 singlet -65.260262 5.55 44731 223.563 1.94E-03 4.80E-02 9.10E-02 -6.11E-02 1.19E-01
20 singlet -65.259513 5.57 44895 222.744 6.83E-03 4.82E-02 7.15E-02 2.06E-01 2.23E-01
21 singlet -65.251490 5.78 46656 214.337 1.17E-02 -6.61E-02 7.43E-02 -2.69E-01 2.87E-01
22 singlet -65.249504 5.84 47092 212.353 2.90E-02 3.02E-01 -2.81E-01 -1.79E-01 4.50E-01
23 singlet -65.249422 5.84 47110 212.272 9.49E-03 1.90E-01 1.72E-01 9.66E-03 2.57E-01
24 singlet -65.247389 5.90 47556 210.280 3.59E-02 2.05E-01 4.22E-01 1.66E-01 4.98E-01
25 singlet -65.246837 5.91 47677 209.746 7.57E-02 -2.71E-01 -6.64E-01 8.56E-02 7.23E-01
26 singlet -65.245402 5.95 47992 208.370 3.36E-02 -1.48E-01 4.41E-02 -4.54E-01 4.80E-01
27 singlet -65.244048 5.99 48289 207.088 6.44E-04 -2.97E-02 -1.61E-02 -5.69E-02 6.62E-02
28 singlet -65.242668 6.02 48592 205.796 4.51E-03 1.37E-01 -8.04E-02 -7.22E-02 1.74E-01
29 singlet -65.239422 6.11 49305 202.823 4.26E-02 -4.29E-01 3.17E-01 4.00E-04 5.33E-01
30 singlet -65.234677 6.24 50346 198.628 1.18E-01 2.66E-01 -6.25E-01 -5.58E-01 8.79E-01
31 singlet -65.234499 6.25 50385 198.473 6.84E-02 -2.52E-01 6.07E-01 1.22E-01 6.68E-01
32 singlet -65.233872 6.26 50523 197.933 2.87E-03 -8.22E-02 1.09E-01 -5.76E-03 1.37E-01
33 singlet -65.232663 6.30 50788 196.899 2.63E-02 -1.16E-01 3.95E-01 -2.54E-02 4.13E-01
34 singlet -65.231867 6.32 50963 196.224 6.50E-02 2.59E-01 -5.74E-01 -1.52E-01 6.48E-01
35 singlet -65.230793 6.35 51198 195.320 3.21E-03 1.41E-01 2.57E-03 2.60E-02 1.43E-01
36 singlet -65.230577 6.35 51246 195.140 6.18E-04 -2.25E-02 3.15E-03 5.87E-02 6.30E-02
37 singlet -65.230095 6.37 51352 194.738 6.43E-03 -6.55E-03 2.03E-01 2.72E-03 2.03E-01
38 singlet -65.229149 6.39 51559 193.954 7.75E-03 -5.47E-02 -2.11E-01 -4.21E-02 2.22E-01
39 singlet -65.228851 6.40 51625 193.708 1.50E-01 4.12E-01 -8.64E-01 -2.03E-01 9.79E-01
40 singlet -65.228142 6.42 51780 193.126 4.48E-02 1.06E-01 4.99E-01 1.58E-01 5.34E-01
41 singlet -65.227303 6.44 51964 192.441 2.76E-02 -8.37E-02 -4.04E-01 -6.49E-02 4.18E-01
42 singlet -65.226990 6.45 52033 192.188 6.21E-02 1.10E-01 -5.89E-01 -1.83E-01 6.27E-01
43 singlet -65.226774 6.46 52080 192.013 2.30E-02 1.09E-01 -3.11E-01 1.90E-01 3.81E-01
44 singlet -65.224445 6.52 52592 190.146 2.09E-02 -8.79E-02 3.50E-01 1.64E-02 3.61E-01
45 singlet -65.223181 6.55 52869 189.148 2.21E-02 -4.61E-02 3.51E-01 1.12E-01 3.71E-01
46 singlet -65.222949 6.56 52920 188.966 5.16E-02 2.90E-01 -4.13E-01 -2.56E-01 5.66E-01
47 singlet -65.222283 6.58 53066 188.446 6.05E-02 1.90E-01 -5.78E-01 -6.39E-02 6.12E-01
48 singlet -65.221932 6.59 53143 188.173 1.83E-02 6.89E-02 3.24E-01 6.04E-02 3.37E-01
49 singlet -65.218903 6.67 53808 185.848 7.57E-03 -3.91E-02 1.90E-01 9.32E-02 2.15E-01
50 singlet -65.218462 6.68 53905 185.515 3.60E-03 5.95E-03 1.35E-01 -5.97E-02 1.48E-01
51 singlet -65.218376 6.69 53924 185.449 7.33E-04 5.85E-02 -3.22E-02 1.77E-03 6.69E-02
52 singlet -65.217847 6.70 54040 185.051 1.63E-02 1.53E-01 -6.24E-02 2.68E-01 3.15E-01
53 singlet -65.215989 6.75 54447 183.665 1.52E-02 -1.60E-01 9.11E-02 2.41E-01 3.03E-01
54 singlet -65.215590 6.76 54535 183.370 6.55E-03 -1.79E-01 -7.09E-02 4.90E-02 1.98E-01
55 singlet -65.215062 6.78 54651 182.981 7.74E-03 -1.18E-01 1.71E-01 -5.76E-02 2.16E-01
56 singlet -65.214730 6.78 54724 182.738 4.88E-03 -2.50E-02 -1.42E-01 9.17E-02 1.71E-01
57 singlet -65.213873 6.81 54912 182.112 9.95E-03 1.47E-01 -1.73E-02 1.93E-01 2.44E-01
58 singlet -65.212681 6.84 55174 181.248 3.19E-03 -1.01E-01 8.34E-02 4.12E-02 1.37E-01
59 singlet -65.212114 6.86 55298 180.840 1.53E-02 7.10E-02 -2.79E-01 -8.87E-02 3.01E-01
60 singlet -65.210489 6.90 55655 179.682 1.81E-04 -1.24E-02 1.89E-02 -2.36E-02 3.28E-02
61 singlet -65.208578 6.95 56074 178.338 1.86E-03 -5.17E-02 9.04E-02 9.57E-03 1.04E-01
62 singlet -65.208107 6.97 56177 178.010 1.06E-02 1.45E-01 -1.67E-01 1.15E-01 2.49E-01
63 singlet -65.207900 6.97 56223 177.865 7.13E-03 -7.05E-02 1.41E-01 1.29E-01 2.04E-01
64 singlet -65.207863 6.97 56231 177.840 2.22E-03 -1.05E-01 4.18E-02 9.79E-03 1.14E-01
65 singlet -65.207265 6.99 56362 177.426 3.66E-03 1.16E-01 -6.95E-02 -5.46E-02 1.46E-01
66 singlet -65.205733 7.03 56698 176.374 2.07E-03 1.87E-02 -2.71E-03 -1.07E-01 1.09E-01
67 singlet -65.204445 7.06 56981 175.498 6.23E-03 2.63E-02 9.08E-02 1.64E-01 1.89E-01
68 singlet -65.204144 7.07 57047 175.295 1.04E-03 7.53E-02 -6.27E-03 1.73E-02 7.75E-02
69 singlet -65.203910 7.08 57098 175.138 4.04E-03 -2.50E-02 -1.12E-01 -9.99E-02 1.52E-01
70 singlet -65.203603 7.09 57166 174.931 4.63E-03 8.07E-02 5.09E-02 -1.32E-01 1.63E-01
71 singlet -65.203247 7.10 57244 174.693 1.00E-02 -8.36E-02 -1.89E-01 1.22E-01 2.40E-01
72 singlet -65.202657 7.11 57373 174.298 1.82E-02 1.58E-01 5.27E-02 2.77E-01 3.23E-01
73 singlet -65.202057 7.13 57505 173.899 8.79E-03 1.42E-01 1.34E-01 -1.09E-01 2.24E-01
74 singlet -65.201597 7.14 57606 173.594 5.18E-02 -1.44E-01 3.47E-01 3.93E-01 5.44E-01
75 singlet -65.201520 7.14 57623 173.543 1.31E-02 -1.67E-01 2.00E-01 -8.25E-02 2.73E-01
76 singlet -65.200018 7.19 57953 172.556 6.62E-03 1.54E-01 8.79E-02 -7.81E-02 1.93E-01
77 singlet -65.199566 7.20 58052 172.262 7.49E-03 -3.26E-02 3.60E-02 2.00E-01 2.06E-01
78 singlet -65.198933 7.21 58191 171.850 1.35E-02 -2.73E-01 3.89E-02 -1.27E-02 2.76E-01
79 singlet -65.198390 7.23 58310 171.499 2.23E-03 3.47E-02 4.89E-02 9.48E-02 1.12E-01
80 singlet -65.198212 7.23 58349 171.384 5.98E-03 -3.33E-02 1.67E-01 6.71E-02 1.83E-01
81 singlet -65.197039 7.27 58606 170.631 4.77E-03 -7.32E-02 -1.23E-01 7.78E-02 1.63E-01
82 singlet -65.195993 7.29 58836 169.966 2.46E-03 -1.08E-01 -1.88E-03 4.58E-02 1.17E-01
83 singlet -65.195453 7.31 58955 169.624 2.59E-03 1.15E-01 -2.85E-02 -1.72E-02 1.20E-01
84 singlet -65.194617 7.33 59138 169.097 2.21E-02 -6.23E-02 -3.34E-01 -8.66E-02 3.50E-01
85 singlet -65.194133 7.35 59244 168.794 1.07E-02 2.18E-01 -1.08E-01 -8.09E-03 2.44E-01
86 singlet -65.193007 7.38 59491 168.093 4.10E-04 -1.26E-02 -3.88E-02 2.46E-02 4.76E-02
87 singlet -65.192793 7.38 59538 167.960 1.05E-03 2.16E-02 -1.53E-02 7.14E-02 7.62E-02
88 singlet -65.192539 7.39 59594 167.803 2.82E-03 8.03E-02 9.07E-02 -3.03E-02 1.24E-01
89 singlet -65.192071 7.40 59697 167.515 4.81E-03 -3.55E-02 -3.83E-02 1.54E-01 1.63E-01
90 singlet -65.191884 7.41 59738 167.400 5.35E-03 -1.10E-01 1.01E-02 -1.30E-01 1.71E-01
91 singlet -65.191287 7.42 59869 167.033 4.07E-03 -8.52E-02 1.13E-01 -4.79E-02 1.49E-01
92 singlet -65.190262 7.45 60094 166.408 9.48E-02 4.71E-02 7.06E-01 1.36E-01 7.20E-01
93 singlet -65.189775 7.46 60201 166.113 1.43E-03 -1.03E-02 -8.70E-02 1.19E-02 8.84E-02
94 singlet -65.188031 7.51 60584 165.063 9.86E-03 -2.79E-02 8.84E-02 -2.12E-01 2.31E-01
95 singlet -65.186400 7.56 60942 164.093 3.98E-02 3.02E-01 3.40E-01 -9.01E-02 4.63E-01
96 singlet -65.186241 7.56 60976 164.000 2.21E-02 1.69E-01 1.45E-01 -2.63E-01 3.45E-01
97 singlet -65.185582 7.58 61121 163.611 1.69E-03 -9.18E-02 3.60E-04 -2.60E-02 9.54E-02
98 singlet -65.185434 7.58 61154 163.524 3.47E-03 8.50E-02 3.20E-02 1.02E-01 1.36E-01
99 singlet -65.185355 7.58 61171 163.478 4.65E-04 1.03E-02 -2.65E-02 -4.11E-02 5.00E-02
100 singlet -65.184812 7.60 61290 163.161 9.60E-04 2.74E-02 2.15E-02 6.27E-02 7.18E-02
101 singlet -65.183583 7.63 61560 162.445 4.78E-02 3.63E-01 1.98E-01 2.90E-01 5.05E-01
102 singlet -65.182468 7.66 61804 161.802 2.89E-03 -7.12E-02 8.73E-02 -5.20E-02 1.24E-01
103 singlet -65.182328 7.67 61835 161.722 6.22E-02 4.69E-01 -1.97E-01 -2.67E-01 5.75E-01
104 singlet -65.181616 7.69 61991 161.314 5.73E-03 7.54E-02 1.89E-02 1.56E-01 1.74E-01
105 singlet -65.181498 7.69 62017 161.247 6.20E-03 -6.57E-02 1.67E-01 2.03E-02 1.81E-01
106 singlet -65.180124 7.73 62319 160.467 5.71E-03 -1.49E-02 -8.38E-02 1.51E-01 1.73E-01
107 singlet -65.179080 7.75 62548 159.879 1.98E-02 1.40E-01 2.00E-01 2.10E-01 3.23E-01
108 singlet -65.178655 7.77 62641 159.641 1.08E-02 -2.11E-01 -1.03E-02 1.11E-01 2.39E-01
109 singlet -65.178445 7.77 62687 159.523 8.26E-03 1.31E-01 6.26E-02 -1.49E-01 2.08E-01
110 singlet -65.178218 7.78 62737 159.397 4.61E-03 -1.13E-01 5.01E-02 9.38E-02 1.55E-01
111 singlet -65.177754 7.79 62839 159.138 1.81E-02 -2.11E-01 2.11E-01 -7.49E-02 3.08E-01
112 singlet -65.177396 7.80 62918 158.940 3.03E-03 1.25E-01 -4.47E-03 -2.03E-03 1.26E-01
113 singlet -65.176841 7.82 63040 158.632 1.00E-02 -6.54E-02 -2.13E-01 -5.43E-02 2.29E-01
114 singlet -65.176368 7.83 63143 158.371 4.14E-02 -3.78E-01 2.09E-01 -1.70E-01 4.64E-01
115 singlet -65.176238 7.83 63172 158.300 1.59E-02 2.37E-01 1.03E-01 -1.26E-01 2.88E-01
116 singlet -65.175745 7.85 63280 158.030 2.30E-02 1.67E-01 1.18E-01 -2.79E-01 3.46E-01
117 singlet -65.175503 7.85 63333 157.897 6.01E-03 4.23E-02 -1.71E-01 -1.19E-02 1.76E-01
118 singlet -65.175356 7.86 63365 157.817 5.14E-02 4.79E-01 -1.48E-01 -1.25E-01 5.17E-01
119 singlet -65.174622 7.88 63527 157.416 2.54E-02 -2.40E-01 1.33E-01 -2.38E-01 3.63E-01
120 singlet -65.174318 7.88 63593 157.251 1.69E-03 -3.52E-02 5.98E-02 -6.30E-02 9.37E-02
121 singlet -65.174003 7.89 63662 157.081 4.62E-02 2.16E-01 -3.22E-01 -2.97E-01 4.89E-01
122 singlet -65.173359 7.91 63804 156.732 2.41E-02 2.47E-01 -1.47E-01 -2.03E-01 3.52E-01
123 singlet -65.173165 7.92 63846 156.628 1.10E-03 -6.18E-02 -1.20E-02 4.14E-02 7.54E-02
124 singlet -65.172967 7.92 63890 156.522 2.32E-02 -9.61E-02 2.73E-01 -1.88E-01 3.45E-01
125 singlet -65.172241 7.94 64049 156.132 3.42E-02 3.62E-01 9.80E-02 -1.86E-01 4.19E-01
126 singlet -65.172140 7.94 64071 156.078 1.81E-03 3.61E-02 -8.93E-02 2.52E-03 9.64E-02
127 singlet -65.171603 7.96 64189 155.791 3.28E-02 3.19E-01 -2.50E-01 -5.89E-02 4.10E-01
128 singlet -65.171269 7.97 64262 155.613 3.87E-02 4.35E-01 -2.36E-02 -9.03E-02 4.45E-01
129 singlet -65.171025 7.97 64316 155.484 7.86E-04 6.89E-03 3.43E-02 -5.29E-02 6.34E-02
130 singlet -65.170913 7.98 64340 155.425 2.03E-03 5.43E-02 8.58E-02 1.05E-02 1.02E-01
131 singlet -65.170503 7.99 64430 155.208 6.94E-03 1.82E-02 1.76E-01 6.23E-02 1.88E-01
132 singlet -65.170090 8.00 64521 154.990 2.50E-02 1.64E-01 -2.78E-01 -1.51E-01 3.57E-01
133 singlet -65.169527 8.01 64645 154.693 1.46E-02 1.61E-01 6.23E-03 -2.19E-01 2.72E-01
134 singlet -65.169329 8.02 64688 154.589 5.13E-02 -3.91E-01 -3.28E-01 5.23E-03 5.11E-01
135 singlet -65.169195 8.02 64718 154.519 5.46E-02 5.03E-01 3.29E-02 -1.53E-01 5.27E-01
136 singlet -65.168477 8.04 64875 154.144 3.74E-03 5.14E-02 -6.65E-02 1.09E-01 1.37E-01
137 singlet -65.168149 8.05 64947 153.973 9.57E-03 -1.19E-01 1.85E-01 1.00E-05 2.20E-01
138 singlet -65.167740 8.06 65037 153.760 2.60E-02 1.01E-01 -3.44E-01 5.01E-02 3.62E-01
139 singlet -65.167346 8.07 65123 153.556 4.14E-02 -1.70E-01 3.07E-01 2.93E-01 4.57E-01
140 singlet -65.166818 8.09 65239 153.284 7.25E-03 1.27E-01 1.02E-01 9.97E-02 1.91E-01
141 singlet -65.166504 8.10 65308 153.122 6.92E-03 -8.56E-02 -1.10E-01 -1.23E-01 1.86E-01
142 singlet -65.166267 8.10 65360 153.000 2.82E-02 -9.65E-03 1.26E-01 3.55E-01 3.77E-01
143 singlet -65.165925 8.11 65435 152.824 1.15E-03 3.23E-02 -2.13E-03 6.89E-02 7.62E-02
144 singlet -65.165684 8.12 65488 152.701 2.10E-02 -3.15E-01 6.21E-02 -5.36E-02 3.25E-01
145 singlet -65.165546 8.12 65518 152.630 5.31E-03 -1.72E-02 3.83E-02 1.57E-01 1.63E-01
146 singlet -65.165102 8.14 65616 152.404 1.14E-01 -4.06E-01 6.37E-01 6.68E-02 7.58E-01
147 singlet -65.164667 8.15 65711 152.182 1.22E-02 3.03E-02 2.46E-01 1.33E-02 2.48E-01
148 singlet -65.163756 8.17 65911 151.721 1.25E-02 -5.45E-02 2.21E-01 1.03E-01 2.50E-01
149 singlet -65.163686 8.17 65927 151.685 1.53E-02 -1.37E-02 2.40E-01 1.36E-01 2.76E-01
150 singlet -65.163362 8.18 65998 151.522 2.51E-02 3.53E-02 1.33E-01 3.26E-01 3.53E-01
151 singlet -65.163024 8.19 66072 151.352 6.72E-03 -1.76E-01 -3.56E-02 -3.31E-02 1.83E-01
152 singlet -65.162705 8.20 66142 151.192 5.74E-02 -2.41E-01 4.55E-01 1.40E-01 5.34E-01
153 singlet -65.162477 8.21 66192 151.077 8.51E-02 2.81E-01 -5.86E-01 7.92E-03 6.50E-01
154 singlet -65.161691 8.23 66365 150.684 4.15E-02 2.29E-01 -2.87E-01 -2.66E-01 4.54E-01
155 singlet -65.160723 8.25 66577 150.203 2.58E-02 3.34E-01 -6.27E-02 1.11E-01 3.57E-01
156 singlet -65.160571 8.26 66610 150.128 1.44E-02 3.75E-02 -2.29E-01 -1.30E-01 2.67E-01
157 singlet -65.160328 8.27 66664 150.008 7.27E-03 -3.74E-02 1.84E-01 -2.25E-02 1.89E-01
158 singlet -65.159930 8.28 66751 149.812 1.65E-02 -1.93E-01 2.09E-01 1.77E-02 2.86E-01
159 singlet -65.159777 8.28 66785 149.737 3.83E-02 1.61E-01 -3.35E-01 -2.24E-01 4.34E-01
160 singlet -65.159375 8.29 66873 149.539 2.35E-02 -1.00E-01 3.19E-01 -5.96E-02 3.40E-01
161 singlet -65.159075 8.30 66939 149.392 5.51E-03 3.61E-02 1.08E-02 -1.60E-01 1.64E-01
162 singlet -65.158802 8.31 66999 149.259 1.69E-02 -1.39E-01 -1.73E-01 1.83E-01 2.88E-01
163 singlet -65.158254 8.32 67119 148.991 3.45E-03 1.13E-01 6.01E-02 -1.90E-02 1.30E-01
164 singlet -65.157762 8.33 67227 148.752 5.69E-03 -1.72E-02 3.33E-02 -1.62E-01 1.66E-01
165 singlet -65.157664 8.34 67248 148.704 1.61E-03 -8.78E-02 5.19E-03 -1.35E-02 8.90E-02
166 singlet -65.157168 8.35 67357 148.464 2.83E-02 -7.75E-02 3.46E-01 1.10E-01 3.72E-01
167 singlet -65.157145 8.35 67362 148.453 2.87E-02 -2.64E-01 -2.35E-01 -1.22E-01 3.74E-01
168 singlet -65.156446 8.37 67516 148.115 3.11E-02 2.13E-01 7.78E-02 -3.16E-01 3.89E-01
169 singlet -65.156197 8.38 67570 147.995 4.05E-02 4.17E-01 -1.51E-01 -9.83E-03 4.44E-01
170 singlet -65.155579 8.39 67706 147.699 1.48E-02 -1.84E-01 9.62E-02 -1.69E-01 2.68E-01
171 singlet -65.155003 8.41 67832 147.424 7.98E-03 1.55E-01 -4.57E-02 1.11E-01 1.96E-01
172 singlet -65.154728 8.42 67893 147.293 5.28E-03 6.07E-02 -8.94E-02 -1.17E-01 1.60E-01
173 singlet -65.154506 8.42 67941 147.187 7.31E-03 -1.45E-01 1.08E-01 -4.84E-02 1.88E-01
174 singlet -65.154173 8.43 68015 147.029 4.22E-03 8.54E-03 -4.92E-02 1.33E-01 1.43E-01
175 singlet -65.153917 8.44 68071 146.908 5.47E-03 -8.60E-02 -1.37E-01 1.35E-02 1.62E-01
176 singlet -65.153524 8.45 68157 146.722 2.88E-03 6.44E-02 -1.17E-02 9.82E-02 1.18E-01
177 singlet -65.153076 8.46 68255 146.510 1.26E-02 -2.12E-01 2.01E-02 -1.23E-01 2.46E-01
178 singlet -65.152554 8.48 68370 146.265 1.81E-02 -1.92E-01 1.76E-01 -1.38E-01 2.95E-01
179 singlet -65.152217 8.49 68444 146.107 4.41E-03 -1.58E-02 4.95E-02 1.36E-01 1.45E-01
180 singlet -65.151754 8.50 68545 145.890 3.28E-03 -5.79E-03 1.23E-01 -1.99E-02 1.25E-01
181 singlet -65.151716 8.50 68554 145.872 2.38E-02 2.57E-02 3.37E-01 6.42E-03 3.38E-01
182 singlet -65.151611 8.50 68577 145.824 1.82E-02 1.31E-01 -2.64E-01 1.89E-02 2.95E-01
183 singlet -65.151445 8.51 68613 145.746 4.67E-03 -6.07E-02 -1.30E-03 -1.36E-01 1.49E-01
184 singlet -65.151024 8.52 68706 145.550 1.87E-02 1.18E-01 2.66E-01 6.86E-02 2.99E-01
185 singlet -65.150497 8.53 68821 145.305 2.62E-03 5.26E-02 7.19E-02 -6.77E-02 1.11E-01
186 singlet -65.150394 8.54 68844 145.258 7.64E-03 -3.64E-02 1.35E-01 1.30E-01 1.91E-01
187 singlet -65.150274 8.54 68870 145.202 7.63E-03 1.65E-01 -8.59E-02 4.28E-02 1.91E-01
188 singlet -65.149766 8.55 68982 144.967 2.04E-02 1.89E-01 1.48E-01 -1.98E-01 3.12E-01
189 singlet -65.149570 8.56 69025 144.877 3.45E-03 1.17E-01 -4.67E-02 -2.10E-02 1.28E-01
190 singlet -65.149463 8.56 69048 144.828 1.07E-02 -2.23E-01 -3.47E-02 1.15E-02 2.26E-01
191 singlet -65.149310 8.56 69082 144.758 1.65E-02 4.13E-03 2.54E-01 1.19E-01 2.80E-01
192 singlet -65.148985 8.57 69153 144.608 7.48E-03 8.52E-03 -8.10E-02 1.70E-01 1.88E-01
193 singlet -65.148585 8.58 69241 144.425 1.12E-02 -2.25E-01 -3.11E-02 4.13E-02 2.31E-01
194 singlet -65.148240 8.59 69317 144.267 7.97E-03 -7.09E-02 1.75E-01 4.51E-02 1.94E-01
195 singlet -65.147920 8.60 69387 144.121 5.08E-03 -6.63E-02 -1.27E-02 1.39E-01 1.55E-01
196 singlet -65.147395 8.62 69502 143.882 2.49E-03 1.60E-02 1.05E-01 1.88E-02 1.08E-01
197 singlet -65.146975 8.63 69594 143.691 8.80E-03 1.55E-01 -1.15E-01 -6.37E-02 2.04E-01
198 singlet -65.146936 8.63 69603 143.674 7.88E-03 8.09E-03 -1.40E-01 -1.31E-01 1.93E-01
199 singlet -65.146723 8.64 69650 143.577 2.41E-03 2.88E-02 -9.72E-02 -3.33E-02 1.06E-01
200 singlet -65.146472 8.64 69705 143.464 9.69E-03 1.34E-01 -5.67E-02 -1.56E-01 2.14E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.74Osc. strength : 1.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 93a -2.2979 20.02
90a -7.1903 94a -2.0478 7.88
90a -7.1903 95a -1.6726 10.96
90a -7.1903 96a -1.5926 16.65
91a -7.1738 93a -2.2979 34.61
91a -7.1738 95a -1.6726 8.2

2 singlet∆E (eV): 3.74Osc. strength : 1.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 93a -2.2979 33.45
90a -7.1903 95a -1.6726 8.7
91a -7.1738 93a -2.2979 19.39
91a -7.1738 94a -2.0478 10.53
91a -7.1738 95a -1.6726 1.17
91a -7.1738 96a -1.5926 25.59

3 singlet∆E (eV): 4.03Osc. strength : 2.92E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 94a -2.0478 7.63
92a -7.0828 93a -2.2979 86.18
92a -7.0828 95a -1.6726 2.14

4 singlet∆E (eV): 4.16Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 93a -2.2979 32.6
89a -7.3059 95a -1.6726 4.87
92a -7.0828 94a -2.0478 56.62
92a -7.0828 96a -1.5926 2.16

5 singlet∆E (eV): 4.19Osc. strength : 2.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 93a -2.2979 12.95
90a -7.1903 94a -2.0478 22.52
90a -7.1903 95a -1.6726 34.82
90a -7.1903 96a -1.5926 8.9
91a -7.1738 93a -2.2979 3.21
91a -7.1738 94a -2.0478 5.93
91a -7.1738 95a -1.6726 8.29
91a -7.1738 96a -1.5926 2

6 singlet∆E (eV): 4.22Osc. strength : 2.63E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 93a -2.2979 1.97
90a -7.1903 94a -2.0478 4.83
90a -7.1903 95a -1.6726 3.75
90a -7.1903 96a -1.5926 6.21
91a -7.1738 93a -2.2979 10.03
91a -7.1738 94a -2.0478 24.97
91a -7.1738 95a -1.6726 19
91a -7.1738 96a -1.5926 28.16

7 singlet∆E (eV): 4.36Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 93a -2.2979 56.57
89a -7.3059 94a -2.0478 1.35
89a -7.3059 95a -1.6726 1.08
92a -7.0828 94a -2.0478 37.76

8 singlet∆E (eV): 4.44Osc. strength : 7.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5713 93a -2.2979 1.1
89a -7.3059 93a -2.2979 1.2
89a -7.3059 94a -2.0478 81.71
92a -7.0828 93a -2.2979 9.06
92a -7.0828 95a -1.6726 3.44

9 singlet∆E (eV): 4.54Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 93a -2.2979 8.62
90a -7.1903 94a -2.0478 7.78
91a -7.1738 93a -2.2979 25.02
91a -7.1738 94a -2.0478 49.94
91a -7.1738 95a -1.6726 1.8
91a -7.1738 96a -1.5926 4.8

10 singlet∆E (eV): 4.56Osc. strength : 5.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 93a -2.2979 21.28
90a -7.1903 94a -2.0478 55.92
90a -7.1903 95a -1.6726 4.8
90a -7.1903 96a -1.5926 1.68
91a -7.1738 93a -2.2979 6.54
91a -7.1738 94a -2.0478 7.64
91a -7.1738 95a -1.6726 1.24

11 singlet∆E (eV): 4.77Osc. strength : 6.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 94a -2.0478 6.19
89a -7.3059 96a -1.5926 1.21
92a -7.0828 95a -1.6726 84.88
92a -7.0828 96a -1.5926 1.92

12 singlet∆E (eV): 4.97Osc. strength : 8.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 95a -1.6726 16.12
92a -7.0828 95a -1.6726 2.28
92a -7.0828 96a -1.5926 78.7

13 singlet∆E (eV): 5.07Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 95a -1.6726 1.35
90a -7.1903 95a -1.6726 12.07
90a -7.1903 96a -1.5926 6.38
91a -7.1738 95a -1.6726 54.32
91a -7.1738 96a -1.5926 24.08

14 singlet∆E (eV): 5.08Osc. strength : 3.70E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 93a -2.2979 5.12
89a -7.3059 95a -1.6726 70.77
89a -7.3059 96a -1.5926 1.48
92a -7.0828 94a -2.0478 1.62
92a -7.0828 96a -1.5926 12.09

15 singlet∆E (eV): 5.11Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 96a -1.5926 6.17
90a -7.1903 95a -1.6726 20.84
90a -7.1903 96a -1.5926 54.31
91a -7.1738 95a -1.6726 3.69
91a -7.1738 96a -1.5926 12.58

16 singlet∆E (eV): 5.12Osc. strength : 2.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5713 93a -2.2979 1.54
89a -7.3059 95a -1.6726 1.41
89a -7.3059 96a -1.5926 83.4
90a -7.1903 95a -1.6726 1.27
90a -7.1903 96a -1.5926 3.98
91a -7.1738 95a -1.6726 1.08
92a -7.0828 95a -1.6726 2.44

17 singlet∆E (eV): 5.48Osc. strength : 6.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 93a -2.2979 4.12
82a -9.5314 94a -2.0478 5.41
82a -9.5314 95a -1.6726 1.79
84a -9.3322 93a -2.2979 2.8
85a -9.1698 93a -2.2979 10.6
85a -9.1698 94a -2.0478 10.23
85a -9.1698 95a -1.6726 2.24
86a -9.1141 94a -2.0478 1.68
88a -8.5713 93a -2.2979 52.35
89a -7.3059 96a -1.5926 1.37

18 singlet∆E (eV): 5.52Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 93a -2.2979 4.36
82a -9.5314 94a -2.0478 3.91
82a -9.5314 95a -1.6726 1.77
83a -9.3937 93a -2.2979 2.91
83a -9.3937 94a -2.0478 2.4
84a -9.3322 93a -2.2979 7.41
84a -9.3322 94a -2.0478 19.69
84a -9.3322 95a -1.6726 1.84
84a -9.3322 96a -1.5926 2.06
85a -9.1698 93a -2.2979 14.89

19 singlet∆E (eV): 5.55Osc. strength : 1.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 93a -2.2979 1.96
82a -9.5314 94a -2.0478 2.16
83a -9.3937 93a -2.2979 2.24
83a -9.3937 94a -2.0478 3.65
84a -9.3322 93a -2.2979 16.47
84a -9.3322 94a -2.0478 12.35
84a -9.3322 95a -1.6726 4.99
84a -9.3322 96a -1.5926 2.03
85a -9.1698 93a -2.2979 2.4
85a -9.1698 94a -2.0478 6.45

20 singlet∆E (eV): 5.57Osc. strength : 6.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 93a -2.2979 1.29
82a -9.5314 94a -2.0478 1.09
85a -9.1698 93a -2.2979 1.54
85a -9.1698 94a -2.0478 2.59
87a -8.6710 93a -2.2979 72.89
87a -8.6710 94a -2.0478 1.12
88a -8.5713 93a -2.2979 5.72
88a -8.5713 94a -2.0478 6.81

21 singlet∆E (eV): 5.78Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 96a -1.5926 1.02
87a -8.6710 93a -2.2979 3.35
87a -8.6710 95a -1.6726 2.98
88a -8.5713 94a -2.0478 81.74
88a -8.5713 96a -1.5926 1.71

22 singlet∆E (eV): 5.84Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 94a -2.0478 34.61
87a -8.6710 96a -1.5926 2
88a -8.5713 95a -1.6726 5.14
89a -7.3059 98a -0.1625 5.83
89a -7.3059 99a 0.0784 1.21
92a -7.0828 97a -0.4168 44.55
92a -7.0828 100a 0.1337 1.24

23 singlet∆E (eV): 5.84Osc. strength : 9.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 94a -2.0478 41.54
87a -8.6710 96a -1.5926 2.23
88a -8.5713 95a -1.6726 6.03
89a -7.3059 98a -0.1625 4.6
92a -7.0828 97a -0.4168 37.47
92a -7.0828 100a 0.1337 1.04

24 singlet∆E (eV): 5.90Osc. strength : 3.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 97a -0.4168 3.35
90a -7.1903 98a -0.1625 7.78
90a -7.1903 99a 0.0784 1.82
90a -7.1903 100a 0.1337 1.03
91a -7.1738 97a -0.4168 52.46
91a -7.1738 98a -0.1625 17.58
91a -7.1738 99a 0.0784 1.7
91a -7.1738 100a 0.1337 7.97
91a -7.1738 103a 0.5562 1.85

25 singlet∆E (eV): 5.91Osc. strength : 7.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 97a -0.4168 53.01
90a -7.1903 98a -0.1625 11.45
90a -7.1903 99a 0.0784 9.95
90a -7.1903 100a 0.1337 2.53
90a -7.1903 101a 0.4246 2.04
91a -7.1738 97a -0.4168 3.93
91a -7.1738 98a -0.1625 7.48
91a -7.1738 99a 0.0784 3.63

26 singlet∆E (eV): 5.95Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 97a -0.4168 47.71
89a -7.3059 100a 0.1337 2.39
92a -7.0828 98a -0.1625 38.67
92a -7.0828 99a 0.0784 5.12

27 singlet∆E (eV): 5.99Osc. strength : 6.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 94a -2.0478 6.96
84a -9.3322 96a -1.5926 1.43
86a -9.1141 93a -2.2979 82.66
86a -9.1141 94a -2.0478 1.38

28 singlet∆E (eV): 6.02Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 94a -2.0478 3.5
82a -9.5314 95a -1.6726 2.72
84a -9.3322 94a -2.0478 1.92
85a -9.1698 93a -2.2979 59.43
85a -9.1698 94a -2.0478 23.56
85a -9.1698 95a -1.6726 2.32
85a -9.1698 96a -1.5926 1.28

29 singlet∆E (eV): 6.11Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 93a -2.2979 2.96
83a -9.3937 96a -1.5926 1.16
84a -9.3322 93a -2.2979 52.88
84a -9.3322 94a -2.0478 6.59
84a -9.3322 95a -1.6726 1.73
84a -9.3322 96a -1.5926 4.2
85a -9.1698 94a -2.0478 1.15
86a -9.1141 93a -2.2979 1.39
86a -9.1141 94a -2.0478 16.91
86a -9.1141 96a -1.5926 1.06

30 singlet∆E (eV): 6.24Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 93a -2.2979 2.33
83a -9.3937 93a -2.2979 11.76
85a -9.1698 93a -2.2979 2.05
86a -9.1141 94a -2.0478 2.09
87a -8.6710 93a -2.2979 1.26
87a -8.6710 94a -2.0478 2.47
87a -8.6710 95a -1.6726 7.63
88a -8.5713 94a -2.0478 1.82
88a -8.5713 95a -1.6726 28.97
88a -8.5713 96a -1.5926 27.57

31 singlet∆E (eV): 6.25Osc. strength : 6.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 93a -2.2979 6.14
83a -9.3937 94a -2.0478 1.6
85a -9.1698 94a -2.0478 2.51
86a -9.1141 93a -2.2979 4.44
86a -9.1141 94a -2.0478 42.7
87a -8.6710 94a -2.0478 1.96
87a -8.6710 95a -1.6726 5.62
88a -8.5713 95a -1.6726 14.54
88a -8.5713 96a -1.5926 11.98

32 singlet∆E (eV): 6.26Osc. strength : 2.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 93a -2.2979 64.9
83a -9.3937 94a -2.0478 1.15
84a -9.3322 93a -2.2979 5.57
84a -9.3322 94a -2.0478 1.56
86a -9.1141 94a -2.0478 4.37
87a -8.6710 96a -1.5926 1.16
88a -8.5713 95a -1.6726 4.51
88a -8.5713 96a -1.5926 9.23

33 singlet∆E (eV): 6.30Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 93a -2.2979 2.75
83a -9.3937 93a -2.2979 1.72
84a -9.3322 93a -2.2979 6.16
84a -9.3322 94a -2.0478 1.79
85a -9.1698 95a -1.6726 1.29
86a -9.1141 94a -2.0478 14.81
87a -8.6710 95a -1.6726 25.3
87a -8.6710 96a -1.5926 11.67
88a -8.5713 95a -1.6726 23.37

34 singlet∆E (eV): 6.32Osc. strength : 6.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 93a -2.2979 9.04
84a -9.3322 93a -2.2979 1.08
85a -9.1698 94a -2.0478 1.93
85a -9.1698 95a -1.6726 2.91
86a -9.1141 94a -2.0478 3.78
87a -8.6710 95a -1.6726 28.23
87a -8.6710 96a -1.5926 2.73
88a -8.5713 95a -1.6726 4.74
88a -8.5713 96a -1.5926 35.68

35 singlet∆E (eV): 6.35Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5713 96a -1.5926 1.36
89a -7.3059 97a -0.4168 22.24
89a -7.3059 98a -0.1625 9.13
89a -7.3059 99a 0.0784 2.09
89a -7.3059 103a 0.5562 1.42
92a -7.0828 97a -0.4168 5.08
92a -7.0828 98a -0.1625 36.4
92a -7.0828 99a 0.0784 9.57
92a -7.0828 100a 0.1337 3.31
92a -7.0828 103a 0.5562 1.88

36 singlet∆E (eV): 6.35Osc. strength : 6.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 93a -2.2979 10.77
82a -9.5314 94a -2.0478 3.01
82a -9.5314 95a -1.6726 8.22
82a -9.5314 96a -1.5926 2.93
84a -9.3322 95a -1.6726 2.43
85a -9.1698 94a -2.0478 18.4
85a -9.1698 95a -1.6726 23.96
85a -9.1698 96a -1.5926 5.65
86a -9.1141 95a -1.6726 1.1
87a -8.6710 95a -1.6726 12.03

37 singlet∆E (eV): 6.37Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.2723 93a -2.2979 1.02
82a -9.5314 93a -2.2979 54.46
82a -9.5314 95a -1.6726 1.9
83a -9.3937 93a -2.2979 1.09
84a -9.3322 95a -1.6726 1.32
85a -9.1698 93a -2.2979 3.98
85a -9.1698 94a -2.0478 21.28
85a -9.1698 95a -1.6726 1.07
87a -8.6710 95a -1.6726 6

38 singlet∆E (eV): 6.39Osc. strength : 7.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 94a -2.0478 1.38
87a -8.6710 96a -1.5926 5.6
89a -7.3059 97a -0.4168 15.57
89a -7.3059 98a -0.1625 12.2
89a -7.3059 99a 0.0784 6.83
89a -7.3059 102a 0.4802 2.37
90a -7.1903 97a -0.4168 1.75
92a -7.0828 97a -0.4168 5.64
92a -7.0828 98a -0.1625 12.19
92a -7.0828 99a 0.0784 5.66

39 singlet∆E (eV): 6.40Osc. strength : 1.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 94a -2.0478 1.16
84a -9.3322 93a -2.2979 2.91
84a -9.3322 94a -2.0478 8.98
85a -9.1698 95a -1.6726 1.44
86a -9.1141 94a -2.0478 3.96
87a -8.6710 94a -2.0478 2.42
87a -8.6710 96a -1.5926 46.39
88a -8.5713 93a -2.2979 1.3
89a -7.3059 97a -0.4168 2.15
89a -7.3059 98a -0.1625 2.82

40 singlet∆E (eV): 6.42Osc. strength : 4.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 94a -2.0478 1.19
87a -8.6710 96a -1.5926 4.54
90a -7.1903 97a -0.4168 3.79
90a -7.1903 98a -0.1625 9.79
91a -7.1738 97a -0.4168 31.22
91a -7.1738 98a -0.1625 34.55
91a -7.1738 100a 0.1337 3.58
91a -7.1738 103a 0.5562 4.26

41 singlet∆E (eV): 6.44Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 94a -2.0478 6.64
84a -9.3322 95a -1.6726 2.14
84a -9.3322 96a -1.5926 3.62
86a -9.1141 95a -1.6726 1.12
90a -7.1903 97a -0.4168 27.39
90a -7.1903 98a -0.1625 18.4
90a -7.1903 99a 0.0784 10.06
90a -7.1903 100a 0.1337 2.15
90a -7.1903 101a 0.4246 3.12
90a -7.1903 102a 0.4802 2.63

42 singlet∆E (eV): 6.45Osc. strength : 6.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 93a -2.2979 1.09
83a -9.3937 94a -2.0478 1.52
83a -9.3937 95a -1.6726 2.29
83a -9.3937 96a -1.5926 2.83
84a -9.3322 94a -2.0478 19.5
84a -9.3322 95a -1.6726 9.47
84a -9.3322 96a -1.5926 18.32
85a -9.1698 95a -1.6726 1.43
86a -9.1141 95a -1.6726 4.71
86a -9.1141 96a -1.5926 4.71

43 singlet∆E (eV): 6.46Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 94a -2.0478 1.36
84a -9.3322 96a -1.5926 1.49
87a -8.6710 96a -1.5926 2.5
89a -7.3059 97a -0.4168 6.82
89a -7.3059 98a -0.1625 7.37
89a -7.3059 100a 0.1337 4.83
89a -7.3059 101a 0.4246 4.41
92a -7.0828 97a -0.4168 1.22
92a -7.0828 98a -0.1625 1.32
92a -7.0828 99a 0.0784 49.65

44 singlet∆E (eV): 6.52Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 94a -2.0478 2.74
83a -9.3937 93a -2.2979 2.63
83a -9.3937 94a -2.0478 74.31
84a -9.3322 94a -2.0478 4.97
87a -8.6710 96a -1.5926 1.53
90a -7.1903 98a -0.1625 1.82
91a -7.1738 98a -0.1625 1.74
91a -7.1738 99a 0.0784 1.68

45 singlet∆E (eV): 6.55Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 94a -2.0478 1.28
83a -9.3937 94a -2.0478 1.09
89a -7.3059 98a -0.1625 20.01
89a -7.3059 99a 0.0784 5.64
90a -7.1903 98a -0.1625 15.18
90a -7.1903 99a 0.0784 14.72
90a -7.1903 100a 0.1337 1.12
90a -7.1903 101a 0.4246 4.67
91a -7.1738 98a -0.1625 4.85
91a -7.1738 99a 0.0784 7.96

46 singlet∆E (eV): 6.56Osc. strength : 5.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 94a -2.0478 1.25
83a -9.3937 94a -2.0478 2.19
89a -7.3059 98a -0.1625 22.13
89a -7.3059 99a 0.0784 8.56
89a -7.3059 100a 0.1337 1.24
90a -7.1903 98a -0.1625 14.36
90a -7.1903 99a 0.0784 15.67
90a -7.1903 101a 0.4246 1.63
91a -7.1738 98a -0.1625 1.67
91a -7.1738 99a 0.0784 1.53

47 singlet∆E (eV): 6.58Osc. strength : 6.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 96a -1.5926 1.36
89a -7.3059 99a 0.0784 1.4
90a -7.1903 98a -0.1625 4.78
90a -7.1903 99a 0.0784 7.25
90a -7.1903 100a 0.1337 3.52
90a -7.1903 101a 0.4246 1.11
90a -7.1903 104a 0.6366 1.11
91a -7.1738 98a -0.1625 10.4
91a -7.1738 99a 0.0784 22.98
91a -7.1738 100a 0.1337 18.46

48 singlet∆E (eV): 6.59Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.2723 94a -2.0478 1.11
82a -9.5314 93a -2.2979 1.44
82a -9.5314 94a -2.0478 68.88
82a -9.5314 95a -1.6726 1.92
83a -9.3937 94a -2.0478 3.02
84a -9.3322 95a -1.6726 1.13
85a -9.1698 94a -2.0478 3.34
85a -9.1698 95a -1.6726 8.96
85a -9.1698 96a -1.5926 2.98

49 singlet∆E (eV): 6.67Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 98a -0.1625 3.68
89a -7.3059 99a 0.0784 19.58
89a -7.3059 100a 0.1337 1.14
89a -7.3059 102a 0.4802 2.3
89a -7.3059 104a 0.6366 2.44
89a -7.3059 106a 0.7645 4.47
90a -7.1903 106a 0.7645 2.58
91a -7.1738 105a 0.7259 1.07
92a -7.0828 99a 0.0784 1.28
92a -7.0828 100a 0.1337 14.98

50 singlet∆E (eV): 6.68Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 99a 0.0784 2.09
90a -7.1903 98a -0.1625 1.81
90a -7.1903 100a 0.1337 2.95
90a -7.1903 101a 0.4246 1.78
90a -7.1903 102a 0.4802 1.8
90a -7.1903 104a 0.6366 4.43
90a -7.1903 105a 0.7259 25.58
90a -7.1903 106a 0.7645 24.28
90a -7.1903 108a 0.8452 6.14
91a -7.1738 100a 0.1337 1.02

51 singlet∆E (eV): 6.69Osc. strength : 7.33E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 105a 0.7259 4.7
90a -7.1903 106a 0.7645 8.29
90a -7.1903 108a 0.8452 1.18
91a -7.1738 98a -0.1625 1.73
91a -7.1738 100a 0.1337 4.89
91a -7.1738 104a 0.6366 2.63
91a -7.1738 105a 0.7259 32.97
91a -7.1738 106a 0.7645 25.36
91a -7.1738 108a 0.8452 7.89
91a -7.1738 113a 1.3981 1.04

52 singlet∆E (eV): 6.70Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 99a 0.0784 1.27
89a -7.3059 100a 0.1337 17.14
89a -7.3059 101a 0.4246 1.06
89a -7.3059 102a 0.4802 4.02
89a -7.3059 103a 0.5562 3.25
89a -7.3059 105a 0.7259 13.24
90a -7.1903 105a 0.7259 1.12
90a -7.1903 106a 0.7645 1.41
92a -7.0828 98a -0.1625 2.84
92a -7.0828 99a 0.0784 6.46

53 singlet∆E (eV): 6.75Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 98a -0.1625 1.23
89a -7.3059 99a 0.0784 9.7
89a -7.3059 104a 0.6366 1.52
89a -7.3059 105a 0.7259 1.93
89a -7.3059 106a 0.7645 9.84
90a -7.1903 100a 0.1337 2.34
91a -7.1738 98a -0.1625 1.17
91a -7.1738 99a 0.0784 5.9
91a -7.1738 100a 0.1337 5.2
91a -7.1738 103a 0.5562 1.89

54 singlet∆E (eV): 6.76Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 99a 0.0784 3.03
89a -7.3059 106a 0.7645 3.1
90a -7.1903 99a 0.0784 8.41
90a -7.1903 100a 0.1337 1.8
90a -7.1903 102a 0.4802 1.33
90a -7.1903 103a 0.5562 1.02
91a -7.1738 98a -0.1625 1.44
91a -7.1738 99a 0.0784 26
91a -7.1738 100a 0.1337 24.57
91a -7.1738 101a 0.4246 1.95

55 singlet∆E (eV): 6.78Osc. strength : 7.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 95a -1.6726 1.33
84a -9.3322 96a -1.5926 7.39
85a -9.1698 95a -1.6726 5.01
86a -9.1141 95a -1.6726 76.29
86a -9.1141 96a -1.5926 4.01

56 singlet∆E (eV): 6.78Osc. strength : 4.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 100a 0.1337 3.29
89a -7.3059 105a 0.7259 2.15
89a -7.3059 108a 0.8452 1.68
90a -7.1903 98a -0.1625 1.62
90a -7.1903 99a 0.0784 2.59
90a -7.1903 100a 0.1337 39.87
90a -7.1903 102a 0.4802 11.69
90a -7.1903 106a 0.7645 2.1
90a -7.1903 108a 0.8452 3.05
91a -7.1738 99a 0.0784 2.92

57 singlet∆E (eV): 6.81Osc. strength : 9.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 100a 0.1337 21.41
89a -7.3059 101a 0.4246 1.58
89a -7.3059 105a 0.7259 6.61
89a -7.3059 106a 0.7645 2.93
89a -7.3059 108a 0.8452 4.56
90a -7.1903 99a 0.0784 2.44
90a -7.1903 100a 0.1337 9.02
90a -7.1903 102a 0.4802 2.32
91a -7.1738 100a 0.1337 2.51
92a -7.0828 99a 0.0784 1.58

58 singlet∆E (eV): 6.84Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 96a -1.5926 1.14
84a -9.3322 95a -1.6726 1.28
84a -9.3322 96a -1.5926 2.71
85a -9.1698 95a -1.6726 21.33
85a -9.1698 96a -1.5926 63.14
86a -9.1141 96a -1.5926 5.83

59 singlet∆E (eV): 6.86Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 95a -1.6726 12.26
85a -9.1698 96a -1.5926 5.18
86a -9.1141 95a -1.6726 7.23
86a -9.1141 96a -1.5926 71.54

60 singlet∆E (eV): 6.90Osc. strength : 1.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 98a -0.1625 4.52
89a -7.3059 100a 0.1337 1.13
89a -7.3059 102a 0.4802 2.93
89a -7.3059 103a 0.5562 2.09
89a -7.3059 106a 0.7645 8.84
89a -7.3059 109a 1.0516 1.4
92a -7.0828 100a 0.1337 1.78
92a -7.0828 102a 0.4802 17.4
92a -7.0828 103a 0.5562 34.81
92a -7.0828 105a 0.7259 12.55

61 singlet∆E (eV): 6.95Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 99a 0.0784 14.9
89a -7.3059 100a 0.1337 9.1
89a -7.3059 101a 0.4246 5.48
89a -7.3059 102a 0.4802 1.62
89a -7.3059 103a 0.5562 4.94
89a -7.3059 105a 0.7259 1.71
89a -7.3059 108a 0.8452 1
91a -7.1738 103a 0.5562 1.42
92a -7.0828 99a 0.0784 2.95
92a -7.0828 101a 0.4246 25.76

62 singlet∆E (eV): 6.97Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 102a 0.4802 2.1
89a -7.3059 103a 0.5562 1.24
90a -7.1903 99a 0.0784 2.52
90a -7.1903 101a 0.4246 1.91
90a -7.1903 103a 0.5562 4.43
90a -7.1903 104a 0.6366 1.74
91a -7.1738 98a -0.1625 1.26
91a -7.1738 99a 0.0784 6.29
91a -7.1738 100a 0.1337 3.04
91a -7.1738 101a 0.4246 13.88

63 singlet∆E (eV): 6.97Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 95a -1.6726 3.33
84a -9.3322 96a -1.5926 1.93
89a -7.3059 100a 0.1337 2.49
90a -7.1903 98a -0.1625 1.83
90a -7.1903 100a 0.1337 13.46
90a -7.1903 101a 0.4246 2.93
90a -7.1903 102a 0.4802 31.36
90a -7.1903 103a 0.5562 8.42
90a -7.1903 105a 0.7259 1.32
90a -7.1903 107a 0.8203 1.13

64 singlet∆E (eV): 6.97Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 95a -1.6726 2.19
83a -9.3937 96a -1.5926 3.77
84a -9.3322 95a -1.6726 40.34
84a -9.3322 96a -1.5926 26.04
85a -9.1698 95a -1.6726 5.5
85a -9.1698 96a -1.5926 6.5
86a -9.1141 95a -1.6726 1.19
86a -9.1141 96a -1.5926 5.39
90a -7.1903 102a 0.4802 2.35

65 singlet∆E (eV): 6.99Osc. strength : 3.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 99a 0.0784 14.53
89a -7.3059 100a 0.1337 12.83
89a -7.3059 101a 0.4246 1.4
89a -7.3059 102a 0.4802 1.62
89a -7.3059 103a 0.5562 2.51
90a -7.1903 100a 0.1337 1.15
90a -7.1903 102a 0.4802 2.61
90a -7.1903 103a 0.5562 1.39
91a -7.1738 103a 0.5562 1.42
92a -7.0828 101a 0.4246 32.06

66 singlet∆E (eV): 7.03Osc. strength : 2.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.2723 93a -2.2979 4.36
82a -9.5314 95a -1.6726 1.49
83a -9.3937 95a -1.6726 71.06
83a -9.3937 96a -1.5926 8.12
84a -9.3322 95a -1.6726 3.51
84a -9.3322 96a -1.5926 7.85

67 singlet∆E (eV): 7.06Osc. strength : 6.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4428 93a -2.2979 2.23
81a -10.2723 93a -2.2979 53.78
81a -10.2723 95a -1.6726 1.35
82a -9.5314 93a -2.2979 1.78
82a -9.5314 95a -1.6726 21.03
83a -9.3937 95a -1.6726 1.1
84a -9.3322 95a -1.6726 1.73
85a -9.1698 95a -1.6726 3.24
85a -9.1698 96a -1.5926 2.64
92a -7.0828 104a 0.6366 1.35

68 singlet∆E (eV): 7.07Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 95a -1.6726 2.7
89a -7.3059 100a 0.1337 11.37
89a -7.3059 101a 0.4246 4.46
89a -7.3059 102a 0.4802 7.69
89a -7.3059 104a 0.6366 2.12
89a -7.3059 107a 0.8203 3.51
89a -7.3059 110a 1.2044 1
91a -7.1738 103a 0.5562 1.88
92a -7.0828 102a 0.4802 11.15
92a -7.0828 103a 0.5562 4.22

69 singlet∆E (eV): 7.08Osc. strength : 4.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 95a -1.6726 2.17
90a -7.1903 99a 0.0784 4.23
90a -7.1903 101a 0.4246 1.59
90a -7.1903 102a 0.4802 1.45
91a -7.1738 99a 0.0784 4.48
91a -7.1738 100a 0.1337 1.58
91a -7.1738 101a 0.4246 45.65
91a -7.1738 102a 0.4802 7.62
91a -7.1738 103a 0.5562 12.5
91a -7.1738 107a 0.8203 1.74

70 singlet∆E (eV): 7.09Osc. strength : 4.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4428 93a -2.2979 1.65
81a -10.2723 93a -2.2979 27.07
82a -9.5314 95a -1.6726 37.14
82a -9.5314 96a -1.5926 1.1
83a -9.3937 95a -1.6726 3.98
84a -9.3322 95a -1.6726 2.25
84a -9.3322 96a -1.5926 4.12
85a -9.1698 95a -1.6726 6.46
85a -9.1698 96a -1.5926 4.48
90a -7.1903 101a 0.4246 1.45

71 singlet∆E (eV): 7.10Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 95a -1.6726 1.18
89a -7.3059 101a 0.4246 1.18
90a -7.1903 99a 0.0784 9.92
90a -7.1903 101a 0.4246 52.43
90a -7.1903 102a 0.4802 1.74
90a -7.1903 103a 0.5562 7.58
90a -7.1903 107a 0.8203 3.47
90a -7.1903 108a 0.8452 3.27
91a -7.1738 99a 0.0784 4.12
91a -7.1738 101a 0.4246 3.33

72 singlet∆E (eV): 7.11Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 99a 0.0784 1.02
89a -7.3059 100a 0.1337 2.38
89a -7.3059 101a 0.4246 28.84
89a -7.3059 102a 0.4802 10.7
89a -7.3059 103a 0.5562 2.77
89a -7.3059 104a 0.6366 1.95
89a -7.3059 107a 0.8203 3.29
89a -7.3059 108a 0.8452 1.07
90a -7.1903 101a 0.4246 1.53
90a -7.1903 102a 0.4802 1.37

73 singlet∆E (eV): 7.13Osc. strength : 8.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 96a -1.5926 1.16
89a -7.3059 101a 0.4246 3.88
89a -7.3059 102a 0.4802 1.03
89a -7.3059 104a 0.6366 1.27
90a -7.1903 100a 0.1337 2.91
90a -7.1903 102a 0.4802 4.34
90a -7.1903 104a 0.6366 1.44
91a -7.1738 100a 0.1337 8.09
91a -7.1738 102a 0.4802 26.84
91a -7.1738 103a 0.5562 5.34

74 singlet∆E (eV): 7.14Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 95a -1.6726 11.31
83a -9.3937 96a -1.5926 60.41
84a -9.3322 96a -1.5926 5.32
89a -7.3059 103a 0.5562 5.27
92a -7.0828 103a 0.5562 2
92a -7.0828 107a 0.8203 4.95
92a -7.0828 108a 0.8452 1.43

75 singlet∆E (eV): 7.14Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 95a -1.6726 2.14
83a -9.3937 96a -1.5926 12.2
84a -9.3322 96a -1.5926 1.32
89a -7.3059 101a 0.4246 3.88
89a -7.3059 102a 0.4802 4
89a -7.3059 103a 0.5562 17
89a -7.3059 104a 0.6366 2.54
89a -7.3059 108a 0.8452 1.53
89a -7.3059 109a 1.0516 1.08
91a -7.1738 102a 0.4802 3.62

76 singlet∆E (eV): 7.19Osc. strength : 6.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 102a 0.4802 6.14
89a -7.3059 103a 0.5562 1.86
90a -7.1903 100a 0.1337 4.84
90a -7.1903 102a 0.4802 9.76
90a -7.1903 103a 0.5562 27.52
90a -7.1903 104a 0.6366 1.53
90a -7.1903 105a 0.7259 2.98
90a -7.1903 106a 0.7645 1.05
90a -7.1903 107a 0.8203 4.7
90a -7.1903 108a 0.8452 6.59

77 singlet∆E (eV): 7.20Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 101a 0.4246 17.04
89a -7.3059 102a 0.4802 26.77
89a -7.3059 103a 0.5562 1.26
89a -7.3059 107a 0.8203 3.01
90a -7.1903 103a 0.5562 5.72
92a -7.0828 100a 0.1337 1.36
92a -7.0828 102a 0.4802 3.69
92a -7.0828 104a 0.6366 20.07
92a -7.0828 105a 0.7259 1.15
92a -7.0828 108a 0.8452 3.29

78 singlet∆E (eV): 7.21Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 101a 0.4246 8.17
89a -7.3059 103a 0.5562 17.12
89a -7.3059 104a 0.6366 1.19
89a -7.3059 107a 0.8203 2
90a -7.1903 101a 0.4246 3.36
90a -7.1903 102a 0.4802 1.04
90a -7.1903 103a 0.5562 4.27
90a -7.1903 107a 0.8203 2.39
91a -7.1738 102a 0.4802 6.61
91a -7.1738 104a 0.6366 3.79

79 singlet∆E (eV): 7.23Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 101a 0.4246 2.9
89a -7.3059 102a 0.4802 2.33
89a -7.3059 103a 0.5562 3.1
90a -7.1903 102a 0.4802 4.92
90a -7.1903 103a 0.5562 1.06
90a -7.1903 104a 0.6366 6.37
91a -7.1738 101a 0.4246 4.71
91a -7.1738 102a 0.4802 15.33
91a -7.1738 104a 0.6366 21.95
91a -7.1738 106a 0.7645 2.38

80 singlet∆E (eV): 7.23Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 95a -1.6726 4.92
82a -9.5314 96a -1.5926 88.17
85a -9.1698 96a -1.5926 1.76

81 singlet∆E (eV): 7.27Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 103a 0.5562 4.43
90a -7.1903 100a 0.1337 1.37
90a -7.1903 101a 0.4246 7.43
90a -7.1903 103a 0.5562 4.62
90a -7.1903 104a 0.6366 11.33
90a -7.1903 107a 0.8203 36.98
90a -7.1903 109a 1.0516 2.64
90a -7.1903 112a 1.3590 1.11
91a -7.1738 101a 0.4246 1.31
91a -7.1738 104a 0.6366 4.31

82 singlet∆E (eV): 7.29Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 94a -2.0478 1.47
79a -10.4869 93a -2.2979 2.57
80a -10.4428 94a -2.0478 5.74
81a -10.2723 93a -2.2979 1.22
81a -10.2723 94a -2.0478 82.65
82a -9.5314 94a -2.0478 1.39
83a -9.3937 94a -2.0478 1.16

83 singlet∆E (eV): 7.31Osc. strength : 2.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 98a -0.1625 3.22
87a -8.6710 99a 0.0784 1.89
88a -8.5713 97a -0.4168 80.2
89a -7.3059 102a 0.4802 1.18
89a -7.3059 103a 0.5562 2.08
92a -7.0828 107a 0.8203 2.32

84 singlet∆E (eV): 7.33Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 93a -2.2979 4.16
79a -10.4869 93a -2.2979 8.41
79a -10.4869 94a -2.0478 1.84
80a -10.4428 93a -2.2979 69.82
80a -10.4428 94a -2.0478 2.61
81a -10.2723 93a -2.2979 3.52
81a -10.2723 94a -2.0478 2.43

85 singlet∆E (eV): 7.35Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5713 97a -0.4168 3.91
89a -7.3059 101a 0.4246 1.73
89a -7.3059 102a 0.4802 6.64
89a -7.3059 103a 0.5562 7.13
89a -7.3059 104a 0.6366 4.39
89a -7.3059 106a 0.7645 1.65
91a -7.1738 104a 0.6366 2.47
92a -7.0828 102a 0.4802 1.21
92a -7.0828 103a 0.5562 3.18
92a -7.0828 105a 0.7259 18.69

86 singlet∆E (eV): 7.38Osc. strength : 4.10E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 102a 0.4802 1.95
90a -7.1903 104a 0.6366 3.44
90a -7.1903 107a 0.8203 8.55
91a -7.1738 100a 0.1337 1.6
91a -7.1738 102a 0.4802 7.51
91a -7.1738 103a 0.5562 3.54
91a -7.1738 104a 0.6366 10.26
91a -7.1738 105a 0.7259 3.51
91a -7.1738 107a 0.8203 36.53
91a -7.1738 108a 0.8452 5.98

87 singlet∆E (eV): 7.38Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 97a -0.4168 57.09
88a -8.5713 98a -0.1625 5.6
88a -8.5713 99a 0.0784 3.02
89a -7.3059 101a 0.4246 1.25
89a -7.3059 103a 0.5562 1.35
89a -7.3059 107a 0.8203 12.17
89a -7.3059 108a 0.8452 1.23
92a -7.0828 104a 0.6366 4.67
92a -7.0828 109a 1.0516 2.55
92a -7.0828 110a 1.2044 1.02

88 singlet∆E (eV): 7.39Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 93a -2.2979 1.63
89a -7.3059 102a 0.4802 1.32
89a -7.3059 103a 0.5562 1.78
89a -7.3059 104a 0.6366 43.4
89a -7.3059 106a 0.7645 4.24
89a -7.3059 107a 0.8203 2.95
90a -7.1903 104a 0.6366 6.85
91a -7.1738 104a 0.6366 1.06
91a -7.1738 107a 0.8203 1.6
92a -7.0828 101a 0.4246 1.08

89 singlet∆E (eV): 7.40Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 97a -0.4168 4.37
89a -7.3059 104a 0.6366 3.01
89a -7.3059 107a 0.8203 8.11
90a -7.1903 102a 0.4802 1.38
90a -7.1903 103a 0.5562 2.37
90a -7.1903 104a 0.6366 35.44
90a -7.1903 106a 0.7645 1.45
90a -7.1903 107a 0.8203 16.95
90a -7.1903 116a 1.6275 1.26
91a -7.1738 104a 0.6366 7.36

90 singlet∆E (eV): 7.41Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 97a -0.4168 15.82
88a -8.5713 98a -0.1625 2.37
89a -7.3059 104a 0.6366 8.18
89a -7.3059 106a 0.7645 1.07
89a -7.3059 107a 0.8203 31.38
89a -7.3059 108a 0.8452 1.24
90a -7.1903 103a 0.5562 1.04
90a -7.1903 104a 0.6366 3.78
90a -7.1903 107a 0.8203 4.04
91a -7.1738 104a 0.6366 2.31

91 singlet∆E (eV): 7.42Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 93a -2.2979 1.59
90a -7.1903 104a 0.6366 2.9
90a -7.1903 105a 0.7259 3.57
90a -7.1903 107a 0.8203 1.41
90a -7.1903 108a 0.8452 5.28
91a -7.1738 101a 0.4246 4.73
91a -7.1738 102a 0.4802 1.73
91a -7.1738 103a 0.5562 1.67
91a -7.1738 104a 0.6366 4.52
91a -7.1738 105a 0.7259 17.92

92 singlet∆E (eV): 7.45Osc. strength : 9.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 1.08
77a -10.9721 93a -2.2979 1.02
78a -10.7399 94a -2.0478 1.28
79a -10.4869 93a -2.2979 61.54
79a -10.4869 94a -2.0478 1.21
79a -10.4869 95a -1.6726 1.05
80a -10.4428 93a -2.2979 12.5
80a -10.4428 94a -2.0478 3.53
81a -10.2723 94a -2.0478 2.53
89a -7.3059 104a 0.6366 2.67

93 singlet∆E (eV): 7.46Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 102a 0.4802 1.48
90a -7.1903 103a 0.5562 13.3
90a -7.1903 104a 0.6366 4.03
90a -7.1903 105a 0.7259 21.88
90a -7.1903 106a 0.7645 4.35
90a -7.1903 108a 0.8452 26.81
90a -7.1903 110a 1.2044 1.44
90a -7.1903 111a 1.2858 2.05
90a -7.1903 112a 1.3590 1.09
90a -7.1903 116a 1.6275 1.65

94 singlet∆E (eV): 7.51Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 100a 0.1337 1.53
89a -7.3059 103a 0.5562 1.93
89a -7.3059 105a 0.7259 47.79
89a -7.3059 107a 0.8203 8.55
89a -7.3059 108a 0.8452 12.43
92a -7.0828 106a 0.7645 11.39
92a -7.0828 110a 1.2044 1.64
92a -7.0828 111a 1.2858 2.08

95 singlet∆E (eV): 7.56Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 94a -2.0478 2.49
78a -10.7399 94a -2.0478 1.06
79a -10.4869 93a -2.2979 3.04
79a -10.4869 94a -2.0478 13.98
80a -10.4428 93a -2.2979 2.1
80a -10.4428 94a -2.0478 51.65
81a -10.2723 94a -2.0478 2.7
89a -7.3059 106a 0.7645 4.88
92a -7.0828 105a 0.7259 2.28
92a -7.0828 108a 0.8452 2.23

96 singlet∆E (eV): 7.56Osc. strength : 2.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 94a -2.0478 3.4
80a -10.4428 94a -2.0478 7.66
89a -7.3059 101a 0.4246 1.79
89a -7.3059 104a 0.6366 1.76
89a -7.3059 105a 0.7259 1.01
89a -7.3059 106a 0.7645 20.64
89a -7.3059 108a 0.8452 14.52
92a -7.0828 105a 0.7259 7.97
92a -7.0828 106a 0.7645 6.78
92a -7.0828 108a 0.8452 7

97 singlet∆E (eV): 7.58Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 102a 0.4802 3.87
89a -7.3059 103a 0.5562 6.81
89a -7.3059 105a 0.7259 8.33
89a -7.3059 107a 0.8203 7.64
89a -7.3059 108a 0.8452 4.02
90a -7.1903 106a 0.7645 1.39
91a -7.1738 105a 0.7259 1.58
91a -7.1738 106a 0.7645 1.73
91a -7.1738 108a 0.8452 1.08
92a -7.0828 104a 0.6366 1.44

98 singlet∆E (eV): 7.58Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 101a 0.4246 1.02
89a -7.3059 102a 0.4802 1.32
89a -7.3059 104a 0.6366 1.42
89a -7.3059 105a 0.7259 1.73
89a -7.3059 106a 0.7645 22.65
89a -7.3059 108a 0.8452 20.3
90a -7.1903 106a 0.7645 3.65
91a -7.1738 108a 0.8452 1.35
92a -7.0828 103a 0.5562 1.03
92a -7.0828 105a 0.7259 8.26

99 singlet∆E (eV): 7.58Osc. strength : 4.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 108a 0.8452 1.86
90a -7.1903 105a 0.7259 5.77
90a -7.1903 106a 0.7645 5.63
90a -7.1903 108a 0.8452 4.49
91a -7.1738 101a 0.4246 1.2
91a -7.1738 104a 0.6366 2.72
91a -7.1738 105a 0.7259 16.1
91a -7.1738 106a 0.7645 39.15
91a -7.1738 108a 0.8452 11.9
92a -7.0828 106a 0.7645 1.02

100 singlet∆E (eV): 7.60Osc. strength : 9.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 106a 0.7645 1.9
89a -7.3059 108a 0.8452 1.48
90a -7.1903 103a 0.5562 2.81
90a -7.1903 104a 0.6366 1.69
90a -7.1903 105a 0.7259 20.57
90a -7.1903 106a 0.7645 32.69
90a -7.1903 108a 0.8452 15.58
91a -7.1738 105a 0.7259 5.31
91a -7.1738 106a 0.7645 5.87
91a -7.1738 108a 0.8452 3.89

101 singlet∆E (eV): 7.63Osc. strength : 4.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 93a -2.2979 3.9
79a -10.4869 93a -2.2979 1.61
79a -10.4869 94a -2.0478 60.99
80a -10.4428 93a -2.2979 1.24
80a -10.4428 94a -2.0478 16.05
88a -8.5713 98a -0.1625 4.11

102 singlet∆E (eV): 7.66Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 93a -2.2979 2.04
79a -10.4869 94a -2.0478 1.19
87a -8.6710 97a -0.4168 1.11
88a -8.5713 98a -0.1625 8.73
89a -7.3059 104a 0.6366 7.42
89a -7.3059 106a 0.7645 2.44
89a -7.3059 108a 0.8452 3.53
89a -7.3059 109a 1.0516 6.13
92a -7.0828 109a 1.0516 2.27
92a -7.0828 110a 1.2044 44.35

103 singlet∆E (eV): 7.67Osc. strength : 6.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 102a 0.4802 3.5
90a -7.1903 103a 0.5562 1.77
90a -7.1903 104a 0.6366 1.02
90a -7.1903 107a 0.8203 1.4
90a -7.1903 108a 0.8452 1.24
90a -7.1903 109a 1.0516 32.71
90a -7.1903 110a 1.2044 1.58
90a -7.1903 113a 1.3981 1.78
90a -7.1903 119a 1.8971 1.93
91a -7.1738 104a 0.6366 2.12

104 singlet∆E (eV): 7.69Osc. strength : 5.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 97a -0.4168 3.84
87a -8.6710 98a -0.1625 2.72
88a -8.5713 98a -0.1625 37.66
89a -7.3059 108a 0.8452 2.33
89a -7.3059 109a 1.0516 1.39
90a -7.1903 104a 0.6366 1.09
90a -7.1903 109a 1.0516 17.34
90a -7.1903 110a 1.2044 1.18
91a -7.1738 103a 0.5562 1.06
91a -7.1738 108a 0.8452 1.07

105 singlet∆E (eV): 7.69Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 93a -2.2979 1.28
79a -10.4869 94a -2.0478 2.6
87a -8.6710 97a -0.4168 2.51
87a -8.6710 98a -0.1625 1.31
88a -8.5713 98a -0.1625 21.56
89a -7.3059 104a 0.6366 1.29
89a -7.3059 109a 1.0516 1.51
90a -7.1903 109a 1.0516 12.89
90a -7.1903 110a 1.2044 1.62
91a -7.1738 103a 0.5562 1.21

106 singlet∆E (eV): 7.73Osc. strength : 5.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 95a -1.6726 2.17
87a -8.6710 98a -0.1625 1.32
88a -8.5713 98a -0.1625 2.3
89a -7.3059 106a 0.7645 1.49
89a -7.3059 108a 0.8452 3.01
89a -7.3059 109a 1.0516 19.06
89a -7.3059 110a 1.2044 11.03
89a -7.3059 112a 1.3590 2.75
89a -7.3059 116a 1.6275 1.05
92a -7.0828 110a 1.2044 2.14

107 singlet∆E (eV): 7.75Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 93a -2.2979 4.75
78a -10.7399 93a -2.2979 74
78a -10.7399 94a -2.0478 1
79a -10.4869 94a -2.0478 3.84
80a -10.4428 93a -2.2979 1.29
88a -8.5713 98a -0.1625 1.43

108 singlet∆E (eV): 7.77Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 93a -2.2979 1.07
87a -8.6710 98a -0.1625 60.12
88a -8.5713 97a -0.4168 2.89
88a -8.5713 98a -0.1625 1.96
88a -8.5713 100a 0.1337 2.09
88a -8.5713 103a 0.5562 1.32
90a -7.1903 110a 1.2044 3.81
90a -7.1903 112a 1.3590 2.87
90a -7.1903 116a 1.6275 1.69
91a -7.1738 110a 1.2044 1.18

109 singlet∆E (eV): 7.77Osc. strength : 8.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 93a -2.2979 2.19
78a -10.7399 93a -2.2979 1.76
87a -8.6710 98a -0.1625 5.83
89a -7.3059 108a 0.8452 1.95
89a -7.3059 109a 1.0516 1.9
90a -7.1903 108a 0.8452 3.97
90a -7.1903 110a 1.2044 19.16
90a -7.1903 112a 1.3590 16.13
90a -7.1903 114a 1.4813 1.65
90a -7.1903 116a 1.6275 7.9

110 singlet∆E (eV): 7.78Osc. strength : 4.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 93a -2.2979 1.92
79a -10.4869 95a -1.6726 1.4
79a -10.4869 96a -1.5926 1.24
80a -10.4428 95a -1.6726 1.07
80a -10.4428 96a -1.5926 1.28
81a -10.2723 95a -1.6726 3.2
81a -10.2723 96a -1.5926 1.05
87a -8.6710 98a -0.1625 8.79
89a -7.3059 106a 0.7645 1.1
89a -7.3059 108a 0.8452 5.3

111 singlet∆E (eV): 7.79Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 95a -1.6726 2.27
80a -10.4428 96a -1.5926 1.48
81a -10.2723 95a -1.6726 2.64
89a -7.3059 109a 1.0516 45.07
89a -7.3059 110a 1.2044 3.99
89a -7.3059 113a 1.3981 1.48
92a -7.0828 109a 1.0516 3.65
92a -7.0828 110a 1.2044 5.89
92a -7.0828 112a 1.3590 8.59
92a -7.0828 115a 1.5743 2.04

112 singlet∆E (eV): 7.80Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 109a 1.0516 1.78
90a -7.1903 109a 1.0516 7.56
90a -7.1903 110a 1.2044 5.96
90a -7.1903 113a 1.3981 1.32
90a -7.1903 115a 1.5743 1.27
91a -7.1738 108a 0.8452 2.4
91a -7.1738 109a 1.0516 26.68
91a -7.1738 110a 1.2044 22.56
91a -7.1738 113a 1.3981 5.97
91a -7.1738 114a 1.4813 3.12

113 singlet∆E (eV): 7.82Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 93a -2.2979 21.01
79a -10.4869 93a -2.2979 1.12
79a -10.4869 95a -1.6726 1.21
88a -8.5713 98a -0.1625 1.46
88a -8.5713 99a 0.0784 4.78
89a -7.3059 105a 0.7259 2.19
89a -7.3059 110a 1.2044 2.55
89a -7.3059 111a 1.2858 1.83
92a -7.0828 111a 1.2858 24.95
92a -7.0828 112a 1.3590 5.85

114 singlet∆E (eV): 7.83Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4428 95a -1.6726 3.1
81a -10.2723 95a -1.6726 28.02
81a -10.2723 96a -1.5926 1.79
90a -7.1903 109a 1.0516 1.2
90a -7.1903 113a 1.3981 1.55
91a -7.1738 107a 0.8203 1.53
91a -7.1738 108a 0.8452 1.49
91a -7.1738 109a 1.0516 5.95
91a -7.1738 110a 1.2044 3.57
91a -7.1738 111a 1.2858 2.79

115 singlet∆E (eV): 7.83Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4428 95a -1.6726 2.79
81a -10.2723 95a -1.6726 17.06
89a -7.3059 107a 0.8203 1.68
89a -7.3059 108a 0.8452 1.01
90a -7.1903 113a 1.3981 4.44
91a -7.1738 107a 0.8203 3.03
91a -7.1738 108a 0.8452 1.85
91a -7.1738 109a 1.0516 1.6
91a -7.1738 111a 1.2858 3.16
91a -7.1738 112a 1.3590 2.75

116 singlet∆E (eV): 7.85Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 2.44
77a -10.9721 93a -2.2979 44.53
77a -10.9721 95a -1.6726 1.58
78a -10.7399 93a -2.2979 4.14
79a -10.4869 93a -2.2979 1.29
79a -10.4869 95a -1.6726 5.54
79a -10.4869 96a -1.5926 1.27
80a -10.4428 95a -1.6726 4.83
81a -10.2723 95a -1.6726 1.54
86a -9.1141 97a -0.4168 1.54

117 singlet∆E (eV): 7.85Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 105a 0.7259 3.57
90a -7.1903 107a 0.8203 4.98
90a -7.1903 108a 0.8452 1.91
90a -7.1903 109a 1.0516 1.12
90a -7.1903 111a 1.2858 16.66
90a -7.1903 112a 1.3590 6.05
90a -7.1903 113a 1.3981 11.82
90a -7.1903 116a 1.6275 18.65
90a -7.1903 121a 2.0236 1.24
90a -7.1903 123a 2.2081 4.52

118 singlet∆E (eV): 7.86Osc. strength : 5.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 93a -2.2979 1.07
79a -10.4869 95a -1.6726 1.09
81a -10.2723 95a -1.6726 1.85
89a -7.3059 107a 0.8203 1.09
90a -7.1903 113a 1.3981 1.55
90a -7.1903 114a 1.4813 1.68
90a -7.1903 115a 1.5743 2.76
91a -7.1738 105a 0.7259 1.22
91a -7.1738 107a 0.8203 3.39
91a -7.1738 110a 1.2044 4.74

119 singlet∆E (eV): 7.88Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 93a -2.2979 1.4
79a -10.4869 96a -1.5926 1.9
81a -10.2723 95a -1.6726 22.19
86a -9.1141 97a -0.4168 1
87a -8.6710 99a 0.0784 1.29
88a -8.5713 99a 0.0784 6.92
89a -7.3059 110a 1.2044 3.91
91a -7.1738 110a 1.2044 3.17
91a -7.1738 111a 1.2858 1.04
91a -7.1738 112a 1.3590 1.71

120 singlet∆E (eV): 7.88Osc. strength : 1.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 93a -2.2979 1.03
81a -10.2723 95a -1.6726 1.73
84a -9.3322 97a -0.4168 1.92
86a -9.1141 97a -0.4168 24.02
86a -9.1141 100a 0.1337 1.34
87a -8.6710 97a -0.4168 1.75
87a -8.6710 98a -0.1625 1.14
87a -8.6710 99a 0.0784 4.26
87a -8.6710 100a 0.1337 4.48
87a -8.6710 101a 0.4246 1.32

121 singlet∆E (eV): 7.89Osc. strength : 4.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 94a -2.0478 6.51
78a -10.7399 94a -2.0478 4.71
79a -10.4869 95a -1.6726 12.73
80a -10.4428 95a -1.6726 5.32
86a -9.1141 97a -0.4168 7.27
87a -8.6710 99a 0.0784 3.3
88a -8.5713 99a 0.0784 1.29
88a -8.5713 100a 0.1337 2.86
89a -7.3059 113a 1.3981 3.55
89a -7.3059 116a 1.6275 3.08

122 singlet∆E (eV): 7.91Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 94a -2.0478 3.32
79a -10.4869 95a -1.6726 1.8
79a -10.4869 96a -1.5926 1.13
80a -10.4428 95a -1.6726 3.09
81a -10.2723 95a -1.6726 2.48
85a -9.1698 97a -0.4168 1.78
86a -9.1141 97a -0.4168 13.75
86a -9.1141 98a -0.1625 1.08
87a -8.6710 99a 0.0784 6.53
88a -8.5713 99a 0.0784 5.55

123 singlet∆E (eV): 7.92Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.2723 95a -1.6726 1.45
85a -9.1698 97a -0.4168 2.6
86a -9.1141 97a -0.4168 3.31
87a -8.6710 99a 0.0784 4.36
88a -8.5713 99a 0.0784 1.14
88a -8.5713 100a 0.1337 4.6
89a -7.3059 110a 1.2044 4.96
90a -7.1903 107a 0.8203 1.31
90a -7.1903 108a 0.8452 3.73
90a -7.1903 110a 1.2044 5.02

124 singlet∆E (eV): 7.92Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 95a -1.6726 1.51
79a -10.4869 96a -1.5926 2.32
81a -10.2723 95a -1.6726 2
81a -10.2723 96a -1.5926 2.86
85a -9.1698 97a -0.4168 11.32
86a -9.1141 97a -0.4168 14.97
87a -8.6710 98a -0.1625 1.18
88a -8.5713 99a 0.0784 8.69
88a -8.5713 100a 0.1337 1.98
89a -7.3059 110a 1.2044 6.68

125 singlet∆E (eV): 7.94Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 94a -2.0478 1.11
79a -10.4869 95a -1.6726 1.66
81a -10.2723 95a -1.6726 1.08
85a -9.1698 97a -0.4168 35.07
85a -9.1698 100a 0.1337 1.05
87a -8.6710 99a 0.0784 4.28
87a -8.6710 100a 0.1337 1.22
88a -8.5713 99a 0.0784 1.74
88a -8.5713 100a 0.1337 4.39
89a -7.3059 110a 1.2044 12.92

126 singlet∆E (eV): 7.94Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4428 96a -1.5926 2.2
81a -10.2723 96a -1.5926 34.6
85a -9.1698 97a -0.4168 8.08
89a -7.3059 110a 1.2044 9.4
89a -7.3059 111a 1.2858 5.06
89a -7.3059 112a 1.3590 8.59
89a -7.3059 113a 1.3981 4.5
92a -7.0828 112a 1.3590 2.53
92a -7.0828 116a 1.6275 4.53

127 singlet∆E (eV): 7.96Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 94a -2.0478 10.38
80a -10.4428 96a -1.5926 1.34
81a -10.2723 95a -1.6726 1.58
81a -10.2723 96a -1.5926 15.49
84a -9.3322 97a -0.4168 2.25
85a -9.1698 97a -0.4168 9.62
86a -9.1141 97a -0.4168 3.08
87a -8.6710 99a 0.0784 1.32
88a -8.5713 99a 0.0784 3.65
88a -8.5713 100a 0.1337 1.43

128 singlet∆E (eV): 7.97Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 94a -2.0478 5.41
81a -10.2723 96a -1.5926 3.44
85a -9.1698 97a -0.4168 12.74
86a -9.1141 97a -0.4168 3.87
87a -8.6710 99a 0.0784 7.33
88a -8.5713 99a 0.0784 3.86
88a -8.5713 100a 0.1337 7.13
88a -8.5713 101a 0.4246 1.18
89a -7.3059 110a 1.2044 3.86
89a -7.3059 111a 1.2858 5.7

129 singlet∆E (eV): 7.97Osc. strength : 7.86E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.2723 96a -1.5926 3.61
89a -7.3059 111a 1.2858 2.51
90a -7.1903 110a 1.2044 25.14
90a -7.1903 111a 1.2858 1.02
90a -7.1903 112a 1.3590 2.44
90a -7.1903 113a 1.3981 1.14
90a -7.1903 114a 1.4813 13.38
90a -7.1903 116a 1.6275 10.59
90a -7.1903 117a 1.7016 5.14
90a -7.1903 119a 1.8971 1.74

130 singlet∆E (eV): 7.98Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 94a -2.0478 1.05
78a -10.7399 94a -2.0478 30.8
79a -10.4869 96a -1.5926 1.13
80a -10.4428 94a -2.0478 1.2
80a -10.4428 95a -1.6726 1.96
81a -10.2723 96a -1.5926 14.99
87a -8.6710 99a 0.0784 3.21
88a -8.5713 99a 0.0784 1.1
88a -8.5713 100a 0.1337 2.98
89a -7.3059 111a 1.2858 9.36

131 singlet∆E (eV): 7.99Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 94a -2.0478 9.33
89a -7.3059 110a 1.2044 1.88
89a -7.3059 111a 1.2858 4.47
90a -7.1903 111a 1.2858 4.66
90a -7.1903 112a 1.3590 1.79
90a -7.1903 114a 1.4813 2.78
91a -7.1738 108a 0.8452 2.15
91a -7.1738 110a 1.2044 1.89
91a -7.1738 111a 1.2858 16.15
91a -7.1738 112a 1.3590 5.82

132 singlet∆E (eV): 8.00Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 94a -2.0478 1.09
77a -10.9721 94a -2.0478 20.62
78a -10.7399 94a -2.0478 17.75
79a -10.4869 95a -1.6726 4.55
79a -10.4869 96a -1.5926 2.54
80a -10.4428 94a -2.0478 1.22
80a -10.4428 95a -1.6726 2.1
81a -10.2723 96a -1.5926 4.52
84a -9.3322 97a -0.4168 2.74
87a -8.6710 99a 0.0784 2.85

133 singlet∆E (eV): 8.01Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 94a -2.0478 7.63
83a -9.3937 97a -0.4168 1.26
84a -9.3322 97a -0.4168 9.96
87a -8.6710 99a 0.0784 8.19
88a -8.5713 101a 0.4246 1.16
89a -7.3059 111a 1.2858 14.68
89a -7.3059 115a 1.5743 1.29
90a -7.1903 110a 1.2044 1.05
90a -7.1903 114a 1.4813 1
91a -7.1738 111a 1.2858 4.45

134 singlet∆E (eV): 8.02Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 94a -2.0478 5.33
78a -10.7399 94a -2.0478 2.22
79a -10.4869 95a -1.6726 1.46
80a -10.4428 95a -1.6726 4.85
81a -10.2723 96a -1.5926 3.86
83a -9.3937 97a -0.4168 2.38
84a -9.3322 97a -0.4168 25.06
84a -9.3322 99a 0.0784 1.58
87a -8.6710 99a 0.0784 2.9
87a -8.6710 100a 0.1337 1.93

135 singlet∆E (eV): 8.02Osc. strength : 5.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 1.16
77a -10.9721 94a -2.0478 2.71
79a -10.4869 96a -1.5926 1.53
80a -10.4428 95a -1.6726 3.81
80a -10.4428 96a -1.5926 1.22
83a -9.3937 97a -0.4168 2.78
84a -9.3322 97a -0.4168 23.04
84a -9.3322 99a 0.0784 1.21
86a -9.1141 97a -0.4168 1.98
86a -9.1141 98a -0.1625 1.44

136 singlet∆E (eV): 8.04Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.1903 111a 1.2858 7.76
90a -7.1903 112a 1.3590 7.26
91a -7.1738 111a 1.2858 31.53
91a -7.1738 112a 1.3590 37.26
91a -7.1738 116a 1.6275 1.12
91a -7.1738 117a 1.7016 2.04
91a -7.1738 118a 1.8633 1.24

137 singlet∆E (eV): 8.05Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 97a -0.4168 1.73
87a -8.6710 98a -0.1625 2.15
87a -8.6710 99a 0.0784 25.45
87a -8.6710 100a 0.1337 3.29
87a -8.6710 102a 0.4802 2.64
88a -8.5713 100a 0.1337 34.39
88a -8.5713 101a 0.4246 1.01
88a -8.5713 102a 0.4802 2.62
88a -8.5713 105a 0.7259 1.04
89a -7.3059 114a 1.4813 1.68

138 singlet∆E (eV): 8.06Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 94a -2.0478 1.11
77a -10.9721 94a -2.0478 9.12
78a -10.7399 94a -2.0478 1.15
79a -10.4869 95a -1.6726 2.8
86a -9.1141 97a -0.4168 1.04
87a -8.6710 99a 0.0784 1.25
87a -8.6710 100a 0.1337 15.06
88a -8.5713 99a 0.0784 4.66
88a -8.5713 100a 0.1337 5.4
88a -8.5713 102a 0.4802 1.3

139 singlet∆E (eV): 8.07Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 94a -2.0478 1.21
77a -10.9721 94a -2.0478 6.84
78a -10.7399 94a -2.0478 1.12
79a -10.4869 95a -1.6726 3.59
79a -10.4869 96a -1.5926 1.22
80a -10.4428 95a -1.6726 4.97
80a -10.4428 96a -1.5926 2.03
89a -7.3059 111a 1.2858 1.32
89a -7.3059 112a 1.3590 2.27
89a -7.3059 114a 1.4813 3.17

140 singlet∆E (eV): 8.09Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.6566 93a -2.2979 1.14
76a -11.3179 93a -2.2979 1.59
77a -10.9721 94a -2.0478 1.2
79a -10.4869 95a -1.6726 4.05
79a -10.4869 96a -1.5926 3.39
80a -10.4428 95a -1.6726 4.65
80a -10.4428 96a -1.5926 10.36
88a -8.5713 100a 0.1337 1.78
89a -7.3059 110a 1.2044 1.49
89a -7.3059 113a 1.3981 1.12

141 singlet∆E (eV): 8.10Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 7.13
83a -9.3937 97a -0.4168 2.94
86a -9.1141 97a -0.4168 1.54
87a -8.6710 99a 0.0784 1.34
87a -8.6710 100a 0.1337 35.37
87a -8.6710 105a 0.7259 1.16
88a -8.5713 99a 0.0784 2.79
88a -8.5713 100a 0.1337 1.52
88a -8.5713 102a 0.4802 1.39
88a -8.5713 103a 0.5562 1.36

142 singlet∆E (eV): 8.10Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 6.64
79a -10.4869 96a -1.5926 5.64
80a -10.4428 95a -1.6726 15.78
89a -7.3059 111a 1.2858 1.16
89a -7.3059 112a 1.3590 12.55
89a -7.3059 113a 1.3981 13.44
89a -7.3059 116a 1.6275 9.49
90a -7.1903 113a 1.3981 2.22
91a -7.1738 112a 1.3590 1.64
91a -7.1738 113a 1.3981 1.74

143 singlet∆E (eV): 8.11Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 17.19
77a -10.9721 93a -2.2979 1.12
79a -10.4869 96a -1.5926 2.35
80a -10.4428 95a -1.6726 2.88
89a -7.3059 111a 1.2858 4.44
90a -7.1903 110a 1.2044 1.01
90a -7.1903 111a 1.2858 1.41
90a -7.1903 112a 1.3590 1.04
90a -7.1903 113a 1.3981 1.93
90a -7.1903 117a 1.7016 2.48

144 singlet∆E (eV): 8.12Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 34.63
77a -10.9721 93a -2.2979 3.03
77a -10.9721 94a -2.0478 1.49
79a -10.4869 96a -1.5926 1.09
80a -10.4428 95a -1.6726 1.03
87a -8.6710 100a 0.1337 1.74
90a -7.1903 110a 1.2044 5.01
90a -7.1903 111a 1.2858 2.89
90a -7.1903 112a 1.3590 2.48
90a -7.1903 114a 1.4813 3.27

145 singlet∆E (eV): 8.12Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 7.87
79a -10.4869 96a -1.5926 3.34
80a -10.4428 95a -1.6726 2.75
90a -7.1903 110a 1.2044 4.12
90a -7.1903 111a 1.2858 4.29
90a -7.1903 112a 1.3590 15.35
90a -7.1903 113a 1.3981 1.14
90a -7.1903 114a 1.4813 17.82
90a -7.1903 115a 1.5743 1.06
90a -7.1903 116a 1.6275 3.83

146 singlet∆E (eV): 8.14Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 1.26
76a -11.3179 94a -2.0478 1.72
77a -10.9721 94a -2.0478 4.79
78a -10.7399 94a -2.0478 1.15
79a -10.4869 95a -1.6726 23.87
79a -10.4869 96a -1.5926 1.91
80a -10.4428 95a -1.6726 6.36
80a -10.4428 96a -1.5926 1.35
84a -9.3322 97a -0.4168 1.58
87a -8.6710 100a 0.1337 1.76

147 singlet∆E (eV): 8.15Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 93a -2.2979 2.35
77a -10.9721 94a -2.0478 1.42
87a -8.6710 100a 0.1337 2.61
89a -7.3059 110a 1.2044 1.18
89a -7.3059 112a 1.3590 3.04
89a -7.3059 114a 1.4813 13.77
90a -7.1903 115a 1.5743 4.3
91a -7.1738 112a 1.3590 1.71
91a -7.1738 113a 1.3981 2.42
91a -7.1738 114a 1.4813 5.3

148 singlet∆E (eV): 8.17Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 95a -1.6726 3.63
80a -10.4428 95a -1.6726 3.67
80a -10.4428 96a -1.5926 10.54
89a -7.3059 114a 1.4813 1.91
90a -7.1903 113a 1.3981 2.68
90a -7.1903 114a 1.4813 4.13
90a -7.1903 116a 1.6275 2.21
90a -7.1903 117a 1.7016 1.22
90a -7.1903 118a 1.8633 1.64
91a -7.1738 109a 1.0516 1.16

149 singlet∆E (eV): 8.17Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 96a -1.5926 10.76
80a -10.4428 96a -1.5926 20.95
83a -9.3937 97a -0.4168 3.06
86a -9.1141 98a -0.1625 1.75
88a -8.5713 102a 0.4802 1.18
89a -7.3059 112a 1.3590 2.08
89a -7.3059 114a 1.4813 1.63
90a -7.1903 111a 1.2858 1.09
90a -7.1903 112a 1.3590 1.22
90a -7.1903 113a 1.3981 1.38

150 singlet∆E (eV): 8.18Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 97a -0.4168 1.31
83a -9.3937 97a -0.4168 31.67
83a -9.3937 98a -0.1625 1.17
83a -9.3937 100a 0.1337 3.21
84a -9.3322 97a -0.4168 5.74
86a -9.1141 98a -0.1625 5.86
87a -8.6710 102a 0.4802 4.17
88a -8.5713 100a 0.1337 1.29
88a -8.5713 102a 0.4802 7.3
90a -7.1903 111a 1.2858 1.71

151 singlet∆E (eV): 8.19Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 96a -1.5926 1.39
80a -10.4428 96a -1.5926 2.67
83a -9.3937 97a -0.4168 1.17
84a -9.3322 97a -0.4168 1.81
86a -9.1141 97a -0.4168 1.24
86a -9.1141 98a -0.1625 21.75
86a -9.1141 102a 0.4802 1.13
88a -8.5713 103a 0.5562 1.34
89a -7.3059 114a 1.4813 1.42
90a -7.1903 111a 1.2858 3.67

152 singlet∆E (eV): 8.20Osc. strength : 5.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.4869 96a -1.5926 3.02
80a -10.4428 96a -1.5926 1.86
83a -9.3937 97a -0.4168 17.85
83a -9.3937 100a 0.1337 1.12
86a -9.1141 97a -0.4168 2.65
86a -9.1141 98a -0.1625 33.13
86a -9.1141 99a 0.0784 1.17
86a -9.1141 102a 0.4802 2.04
87a -8.6710 103a 0.5562 1.18
88a -8.5713 103a 0.5562 1.71

153 singlet∆E (eV): 8.21Osc. strength : 8.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 2.15
76a -11.3179 94a -2.0478 2.57
78a -10.7399 94a -2.0478 1.07
79a -10.4869 95a -1.6726 1.49
79a -10.4869 96a -1.5926 16.74
80a -10.4428 95a -1.6726 4.61
80a -10.4428 96a -1.5926 14.87
89a -7.3059 112a 1.3590 2.28
89a -7.3059 113a 1.3981 7.84
89a -7.3059 114a 1.4813 3.07

154 singlet∆E (eV): 8.23Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.6566 93a -2.2979 1.9
76a -11.3179 94a -2.0478 1.72
79a -10.4869 95a -1.6726 1.42
79a -10.4869 96a -1.5926 1.73
82a -9.5314 97a -0.4168 2.56
86a -9.1141 98a -0.1625 4.92
88a -8.5713 102a 0.4802 2.21
88a -8.5713 103a 0.5562 3.04
89a -7.3059 112a 1.3590 3.94
89a -7.3059 113a 1.3981 7.53

155 singlet∆E (eV): 8.25Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 97a -0.4168 10.02
83a -9.3937 97a -0.4168 2.38
84a -9.3322 97a -0.4168 1.1
85a -9.1698 98a -0.1625 2.12
86a -9.1141 98a -0.1625 3.66
88a -8.5713 102a 0.4802 2.34
88a -8.5713 103a 0.5562 6.24
88a -8.5713 107a 0.8203 1.5
89a -7.3059 113a 1.3981 1.03
89a -7.3059 115a 1.5743 1.99

156 singlet∆E (eV): 8.26Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 94a -2.0478 1.01
75a -11.6566 93a -2.2979 3.41
76a -11.3179 94a -2.0478 4.29
82a -9.5314 97a -0.4168 35.08
82a -9.5314 100a 0.1337 1.89
85a -9.1698 98a -0.1625 17.55
85a -9.1698 99a 0.0784 2.64
85a -9.1698 100a 0.1337 3.75
85a -9.1698 102a 0.4802 1.54
88a -8.5713 102a 0.4802 1.25

157 singlet∆E (eV): 8.27Osc. strength : 7.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 1.79
83a -9.3937 97a -0.4168 2.66
86a -9.1141 98a -0.1625 4.01
88a -8.5713 100a 0.1337 2.33
88a -8.5713 102a 0.4802 5.77
88a -8.5713 103a 0.5562 10.08
88a -8.5713 105a 0.7259 1.09
88a -8.5713 107a 0.8203 2.77
89a -7.3059 114a 1.4813 1.55
89a -7.3059 115a 1.5743 1.95

158 singlet∆E (eV): 8.28Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 3.56
74a -11.6747 94a -2.0478 2.05
75a -11.6566 93a -2.2979 5.87
76a -11.3179 94a -2.0478 1.32
82a -9.5314 97a -0.4168 5.59
83a -9.3937 97a -0.4168 1.29
85a -9.1698 97a -0.4168 1.66
85a -9.1698 98a -0.1625 49.7
85a -9.1698 99a 0.0784 5.16
87a -8.6710 100a 0.1337 1.61

159 singlet∆E (eV): 8.28Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 9.47
74a -11.6747 94a -2.0478 7.11
74a -11.6747 96a -1.5926 1.58
75a -11.6566 93a -2.2979 20.92
76a -11.3179 94a -2.0478 5.97
80a -10.4428 96a -1.5926 1.6
82a -9.5314 97a -0.4168 7.86
85a -9.1698 98a -0.1625 11.53
85a -9.1698 99a 0.0784 2.74
89a -7.3059 116a 1.6275 4.98

160 singlet∆E (eV): 8.29Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 1.05
75a -11.6566 93a -2.2979 1.39
79a -10.4869 96a -1.5926 2.44
80a -10.4428 96a -1.5926 1.54
85a -9.1698 98a -0.1625 1.79
88a -8.5713 101a 0.4246 2.02
89a -7.3059 112a 1.3590 1.59
89a -7.3059 115a 1.5743 1.02
89a -7.3059 116a 1.6275 10.36
89a -7.3059 117a 1.7016 5.87

161 singlet∆E (eV): 8.30Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 14.42
74a -11.6747 94a -2.0478 1.57
75a -11.6566 93a -2.2979 18.11
75a -11.6566 94a -2.0478 9.13
75a -11.6566 96a -1.5926 4.05
83a -9.3937 97a -0.4168 2.62
85a -9.1698 98a -0.1625 2.16
87a -8.6710 100a 0.1337 4.24
87a -8.6710 102a 0.4802 2.85
87a -8.6710 103a 0.5562 1.46

162 singlet∆E (eV): 8.31Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 8.6
75a -11.6566 94a -2.0478 2.77
76a -11.3179 94a -2.0478 4.07
87a -8.6710 103a 0.5562 2.03
88a -8.5713 101a 0.4246 2.14
88a -8.5713 102a 0.4802 1.15
88a -8.5713 103a 0.5562 3.86
88a -8.5713 105a 0.7259 1.01
88a -8.5713 107a 0.8203 1.65
89a -7.3059 114a 1.4813 5.31

163 singlet∆E (eV): 8.32Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 10.64
75a -11.6566 93a -2.2979 5.49
75a -11.6566 94a -2.0478 6.65
83a -9.3937 97a -0.4168 2.95
85a -9.1698 98a -0.1625 1.23
87a -8.6710 100a 0.1337 4.67
87a -8.6710 101a 0.4246 2.09
87a -8.6710 102a 0.4802 3.26
87a -8.6710 103a 0.5562 8.51
87a -8.6710 105a 0.7259 1.2

164 singlet∆E (eV): 8.33Osc. strength : 5.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 99a 0.0784 3.65
88a -8.5713 101a 0.4246 26.37
88a -8.5713 103a 0.5562 1.28
88a -8.5713 108a 0.8452 1.16
89a -7.3059 114a 1.4813 2.86
89a -7.3059 115a 1.5743 3.37
89a -7.3059 116a 1.6275 3.66
89a -7.3059 117a 1.7016 5.58
90a -7.1903 114a 1.4813 1.61
90a -7.1903 115a 1.5743 5.42

165 singlet∆E (eV): 8.34Osc. strength : 1.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5713 101a 0.4246 6.23
89a -7.3059 115a 1.5743 2.8
90a -7.1903 114a 1.4813 13.29
90a -7.1903 115a 1.5743 18.55
90a -7.1903 117a 1.7016 14.26
90a -7.1903 119a 1.8971 2.9
90a -7.1903 121a 2.0236 1.17
91a -7.1738 114a 1.4813 2.63
91a -7.1738 115a 1.5743 3.37
91a -7.1738 117a 1.7016 3.12

166 singlet∆E (eV): 8.35Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 1.91
76a -11.3179 94a -2.0478 15.02
77a -10.9721 94a -2.0478 1.78
79a -10.4869 95a -1.6726 1.12
87a -8.6710 99a 0.0784 1.28
87a -8.6710 100a 0.1337 1.63
87a -8.6710 102a 0.4802 1.92
88a -8.5713 101a 0.4246 5.77
88a -8.5713 102a 0.4802 3.58
89a -7.3059 116a 1.6275 1.93

167 singlet∆E (eV): 8.35Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 93a -2.2979 6.5
74a -11.6747 94a -2.0478 1.88
74a -11.6747 95a -1.6726 1.08
74a -11.6747 96a -1.5926 1.13
75a -11.6566 93a -2.2979 4.53
76a -11.3179 94a -2.0478 42.61
77a -10.9721 94a -2.0478 3.84
88a -8.5713 101a 0.4246 1.43
89a -7.3059 115a 1.5743 3
89a -7.3059 117a 1.7016 4.71

168 singlet∆E (eV): 8.37Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 1.06
79a -10.4869 95a -1.6726 1.1
88a -8.5713 101a 0.4246 7.69
88a -8.5713 103a 0.5562 1.18
89a -7.3059 116a 1.6275 6.23
89a -7.3059 117a 1.7016 12.28
90a -7.1903 117a 1.7016 2.59
90a -7.1903 118a 1.8633 6.91
90a -7.1903 119a 1.8971 11.69
90a -7.1903 120a 1.9388 3.53

169 singlet∆E (eV): 8.38Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3059 117a 1.7016 4.95
89a -7.3059 118a 1.8633 2.14
89a -7.3059 119a 1.8971 1.17
90a -7.1903 115a 1.5743 1.6
90a -7.1903 118a 1.8633 5.68
90a -7.1903 119a 1.8971 3.73
90a -7.1903 122a 2.1161 1.51
91a -7.1738 114a 1.4813 1.04
91a -7.1738 115a 1.5743 1.42
91a -7.1738 116a 1.6275 1.19

170 singlet∆E (eV): 8.39Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 2.47
78a -10.7399 95a -1.6726 7.06
79a -10.4869 96a -1.5926 3.39
80a -10.4428 95a -1.6726 1.09
84a -9.3322 98a -0.1625 1.61
88a -8.5713 101a 0.4246 11.53
88a -8.5713 103a 0.5562 1.07
89a -7.3059 115a 1.5743 1.54
89a -7.3059 116a 1.6275 1.31
89a -7.3059 117a 1.7016 21.39

171 singlet∆E (eV): 8.41Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 95a -1.6726 5.85
83a -9.3937 97a -0.4168 1.19
84a -9.3322 98a -0.1625 7.04
86a -9.1141 99a 0.0784 1.81
87a -8.6710 101a 0.4246 8.43
88a -8.5713 101a 0.4246 7.36
89a -7.3059 117a 1.7016 3.5
89a -7.3059 119a 1.8971 2.6
89a -7.3059 121a 2.0236 1.06
89a -7.3059 122a 2.1161 1.24

172 singlet∆E (eV): 8.42Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3322 98a -0.1625 7.42
86a -9.1141 97a -0.4168 1.8
86a -9.1141 100a 0.1337 8.78
87a -8.6710 101a 0.4246 46.52
87a -8.6710 103a 0.5562 2.82
87a -8.6710 105a 0.7259 1.17
87a -8.6710 108a 0.8452 1.2
88a -8.5713 99a 0.0784 2.98
88a -8.5713 102a 0.4802 2.57
92a -7.0828 119a 1.8971 1.64

173 singlet∆E (eV): 8.42Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 2.02
78a -10.7399 95a -1.6726 22.6
78a -10.7399 96a -1.5926 1.2
80a -10.4428 95a -1.6726 1.5
84a -9.3322 98a -0.1625 32.28
87a -8.6710 101a 0.4246 5.22
89a -7.3059 117a 1.7016 3.3
92a -7.0828 120a 1.9388 9.31
92a -7.0828 121a 2.0236 1.69

174 singlet∆E (eV): 8.43Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 98a -0.1625 1.68
84a -9.3322 98a -0.1625 16.98
86a -9.1141 100a 0.1337 2.21
88a -8.5713 101a 0.4246 1.03
91a -7.1738 117a 1.7016 4.79
91a -7.1738 118a 1.8633 4.58
92a -7.0828 119a 1.8971 1.3
92a -7.0828 120a 1.9388 38.11
92a -7.0828 121a 2.0236 1.82
92a -7.0828 123a 2.2081 1.06

175 singlet∆E (eV): 8.44Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7399 95a -1.6726 33.58
78a -10.7399 96a -1.5926 2.86
80a -10.4428 95a -1.6726 1.09
84a -9.3322 98a -0.1625 7.59
87a -8.6710 102a 0.4802 2.86
89a -7.3059 122a 2.1161 1.7
90a -7.1903 117a 1.7016 1.03
90a -7.1903 119a 1.8971 1.11
91a -7.1738 117a 1.7016 1.48
91a -7.1738 118a 1.8633 4.87

176 singlet∆E (eV): 8.45Osc. strength : 2.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.1141 99a 0.0784 1.76
86a -9.1141 100a 0.1337 8.94
87a -8.6710 100a 0.1337 1.01
87a -8.6710 102a 0.4802 24.62
87a -8.6710 104a 0.6366 2.05
87a -8.6710 106a 0.7645 2.1
87a -8.6710 108a 0.8452 1.36
88a -8.5713 100a 0.1337 1.03
88a -8.5713 102a 0.4802 22.14
88a -8.5713 103a 0.5562 2.07

177 singlet∆E (eV): 8.46Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 1.22
84a -9.3322 98a -0.1625 6.93
86a -9.1141 100a 0.1337 1.95
89a -7.3059 117a 1.7016 2.19
90a -7.1903 116a 1.6275 1.47
90a -7.1903 118a 1.8633 1.33
90a -7.1903 119a 1.8971 2.27
90a -7.1903 121a 2.0236 1.02
90a -7.1903 122a 2.1161 1.5
91a -7.1738 115a 1.5743 2.66

178 singlet∆E (eV): 8.48Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 98a -0.1625 31.71
83a -9.3937 99a 0.0784 1.46
83a -9.3937 102a 0.4802 1.46
84a -9.3322 98a -0.1625 3.41
86a -9.1141 97a -0.4168 1.27
86a -9.1141 100a 0.1337 17.78
87a -8.6710 101a 0.4246 2.51
87a -8.6710 102a 0.4802 9.8
87a -8.6710 103a 0.5562 7.84
87a -8.6710 107a 0.8203 1.2

179 singlet∆E (eV): 8.49Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 7.17
78a -10.7399 96a -1.5926 7.72
80a -10.4428 96a -1.5926 1.23
83a -9.3937 98a -0.1625 4.05
86a -9.1141 99a 0.0784 19.65
86a -9.1141 101a 0.4246 1.44
86a -9.1141 104a 0.6366 1.03
87a -8.6710 103a 0.5562 4.97
87a -8.6710 104a 0.6366 1.64
87a -8.6710 106a 0.7645 2.82

180 singlet∆E (eV): 8.50Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 3.91
78a -10.7399 96a -1.5926 3.31
86a -9.1141 99a 0.0784 6.46
90a -7.1903 112a 1.3590 1.26
90a -7.1903 114a 1.4813 2.27
90a -7.1903 117a 1.7016 9.89
90a -7.1903 118a 1.8633 8.24
90a -7.1903 119a 1.8971 8.56
90a -7.1903 120a 1.9388 16.6
90a -7.1903 121a 2.0236 5.87

181 singlet∆E (eV): 8.50Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3179 95a -1.6726 1.28
77a -10.9721 95a -1.6726 25.27
78a -10.7399 95a -1.6726 3.25
78a -10.7399 96a -1.5926 10.98
87a -8.6710 104a 0.6366 1.03
89a -7.3059 118a 1.8633 13.63
89a -7.3059 119a 1.8971 1.3
89a -7.3059 121a 2.0236 1.15
90a -7.1903 117a 1.7016 1.82
90a -7.1903 119a 1.8971 2.67

182 singlet∆E (eV): 8.50Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 3.44
78a -10.7399 96a -1.5926 3.33
83a -9.3937 98a -0.1625 5.6
85a -9.1698 99a 0.0784 3.94
86a -9.1141 97a -0.4168 1.88
86a -9.1141 99a 0.0784 11.92
86a -9.1141 100a 0.1337 11.04
86a -9.1141 101a 0.4246 2.53
87a -8.6710 101a 0.4246 4.37
88a -8.5713 102a 0.4802 3.05

183 singlet∆E (eV): 8.51Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 1.33
78a -10.7399 96a -1.5926 1.83
83a -9.3937 98a -0.1625 10.88
84a -9.3322 97a -0.4168 1.38
84a -9.3322 98a -0.1625 1.32
86a -9.1141 99a 0.0784 9.11
86a -9.1141 100a 0.1337 19.51
86a -9.1141 104a 0.6366 1.71
87a -8.6710 101a 0.4246 4.45
87a -8.6710 103a 0.5562 3.01

184 singlet∆E (eV): 8.52Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 1.61
82a -9.5314 97a -0.4168 1.23
82a -9.5314 98a -0.1625 1.57
85a -9.1698 99a 0.0784 7.8
85a -9.1698 100a 0.1337 2.61
86a -9.1141 99a 0.0784 19.38
87a -8.6710 101a 0.4246 3.36
87a -8.6710 103a 0.5562 4.67
87a -8.6710 106a 0.7645 5.09
88a -8.5713 103a 0.5562 11.45

185 singlet∆E (eV): 8.53Osc. strength : 2.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 95a -1.6726 1.06
77a -10.9721 95a -1.6726 3.21
85a -9.1698 99a 0.0784 4.63
85a -9.1698 100a 0.1337 3.01
87a -8.6710 102a 0.4802 1.82
87a -8.6710 103a 0.5562 5.58
87a -8.6710 104a 0.6366 1.4
87a -8.6710 105a 0.7259 3.96
87a -8.6710 107a 0.8203 5.77
88a -8.5713 102a 0.4802 2.21

186 singlet∆E (eV): 8.54Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 95a -1.6726 1.42
75a -11.6566 94a -2.0478 1.11
83a -9.3937 98a -0.1625 3.22
85a -9.1698 100a 0.1337 1.84
87a -8.6710 102a 0.4802 1.09
87a -8.6710 103a 0.5562 1.88
87a -8.6710 105a 0.7259 2.79
87a -8.6710 107a 0.8203 1.1
88a -8.5713 104a 0.6366 2.53
88a -8.5713 106a 0.7645 6.42

187 singlet∆E (eV): 8.54Osc. strength : 7.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 98a -0.1625 7.7
85a -9.1698 99a 0.0784 1.46
87a -8.6710 102a 0.4802 4.72
88a -8.5713 103a 0.5562 1.97
88a -8.5713 107a 0.8203 2.39
89a -7.3059 115a 1.5743 1.18
89a -7.3059 116a 1.6275 1.11
89a -7.3059 118a 1.8633 4.82
89a -7.3059 119a 1.8971 1.31
89a -7.3059 120a 1.9388 3.8

188 singlet∆E (eV): 8.55Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 98a -0.1625 1.22
83a -9.3937 98a -0.1625 9.94
85a -9.1698 99a 0.0784 7.69
87a -8.6710 102a 0.4802 7.56
87a -8.6710 103a 0.5562 5.28
87a -8.6710 105a 0.7259 1.6
88a -8.5713 101a 0.4246 1.54
88a -8.5713 105a 0.7259 2.03
88a -8.5713 106a 0.7645 2.43
88a -8.5713 108a 0.8452 1.15

189 singlet∆E (eV): 8.56Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.3937 98a -0.1625 5.59
87a -8.6710 102a 0.4802 3.52
87a -8.6710 103a 0.5562 5.21
87a -8.6710 106a 0.7645 2.85
88a -8.5713 103a 0.5562 1.08
88a -8.5713 105a 0.7259 7.39
88a -8.5713 108a 0.8452 1.26
89a -7.3059 118a 1.8633 1.94
89a -7.3059 119a 1.8971 1.12
90a -7.1903 118a 1.8633 23.96

190 singlet∆E (eV): 8.56Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1698 97a -0.4168 1.42
85a -9.1698 98a -0.1625 1.04
85a -9.1698 99a 0.0784 18.31
85a -9.1698 100a 0.1337 24.53
85a -9.1698 104a 0.6366 1.42
86a -9.1141 99a 0.0784 1.28
87a -8.6710 103a 0.5562 6.95
87a -8.6710 105a 0.7259 2.93
87a -8.6710 106a 0.7645 1.74
88a -8.5713 105a 0.7259 4.25

191 singlet∆E (eV): 8.56Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 23.61
78a -10.7399 95a -1.6726 10.02
78a -10.7399 96a -1.5926 51.01
87a -8.6710 103a 0.5562 1.09

192 singlet∆E (eV): 8.57Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 95a -1.6726 1.01
82a -9.5314 97a -0.4168 1.51
85a -9.1698 99a 0.0784 8.62
87a -8.6710 102a 0.4802 4.64
87a -8.6710 103a 0.5562 3.75
87a -8.6710 105a 0.7259 4.93
87a -8.6710 107a 0.8203 2.66
88a -8.5713 104a 0.6366 19.35
88a -8.5713 106a 0.7645 8.57
89a -7.3059 119a 1.8971 5.03

193 singlet∆E (eV): 8.58Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 97a -0.4168 3.52
82a -9.5314 98a -0.1625 5.41
85a -9.1698 97a -0.4168 1.13
85a -9.1698 99a 0.0784 3.63
85a -9.1698 100a 0.1337 31.23
87a -8.6710 103a 0.5562 2.86
87a -8.6710 104a 0.6366 2.06
87a -8.6710 106a 0.7645 1.07
88a -8.5713 104a 0.6366 5.57
88a -8.5713 105a 0.7259 6.33

194 singlet∆E (eV): 8.59Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 95a -1.6726 1.54
82a -9.5314 97a -0.4168 2.01
82a -9.5314 98a -0.1625 5.96
85a -9.1698 99a 0.0784 5.75
85a -9.1698 100a 0.1337 10.5
86a -9.1141 100a 0.1337 1.85
87a -8.6710 104a 0.6366 7.2
87a -8.6710 106a 0.7645 1.25
88a -8.5713 104a 0.6366 1.24
88a -8.5713 105a 0.7259 5.15

195 singlet∆E (eV): 8.60Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 95a -1.6726 6.8
75a -11.6566 94a -2.0478 3.58
75a -11.6566 96a -1.5926 2.69
77a -10.9721 96a -1.5926 1.17
87a -8.6710 103a 0.5562 3.26
87a -8.6710 104a 0.6366 1.02
87a -8.6710 105a 0.7259 1.93
88a -8.5713 106a 0.7645 5.84
89a -7.3059 118a 1.8633 2.15
89a -7.3059 119a 1.8971 16.88

196 singlet∆E (eV): 8.62Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 94a -2.0478 1.17
74a -11.6747 95a -1.6726 12.52
75a -11.6566 94a -2.0478 7.08
75a -11.6566 96a -1.5926 6.22
76a -11.3179 95a -1.6726 1.19
77a -10.9721 96a -1.5926 10.06
78a -10.7399 96a -1.5926 1.22
87a -8.6710 104a 0.6366 4.42
87a -8.6710 107a 0.8203 1.04
88a -8.5713 104a 0.6366 15.44

197 singlet∆E (eV): 8.63Osc. strength : 8.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6710 104a 0.6366 2.19
88a -8.5713 107a 0.8203 2.68
89a -7.3059 118a 1.8633 1.2
89a -7.3059 121a 2.0236 1.34
90a -7.1903 118a 1.8633 1.34
90a -7.1903 119a 1.8971 6.08
90a -7.1903 120a 1.9388 2.28
90a -7.1903 121a 2.0236 1.37
90a -7.1903 123a 2.2081 2.24
91a -7.1738 113a 1.3981 1.58

198 singlet∆E (eV): 8.63Osc. strength : 7.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6747 94a -2.0478 1.58
74a -11.6747 96a -1.5926 3.48
75a -11.6566 94a -2.0478 2.95
75a -11.6566 95a -1.6726 5.2
75a -11.6566 96a -1.5926 5.06
77a -10.9721 96a -1.5926 13.2
84a -9.3322 100a 0.1337 1
87a -8.6710 104a 0.6366 4.96
87a -8.6710 107a 0.8203 1.65
88a -8.5713 104a 0.6366 1.21

199 singlet∆E (eV): 8.64Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5314 97a -0.4168 10.7
82a -9.5314 98a -0.1625 52.99
82a -9.5314 102a 0.4802 1.48
84a -9.3322 99a 0.0784 2.14
85a -9.1698 99a 0.0784 5.47
85a -9.1698 100a 0.1337 2.01
85a -9.1698 101a 0.4246 2.25
85a -9.1698 102a 0.4802 3.03
90a -7.1903 121a 2.0236 4.24

200 singlet∆E (eV): 8.64Osc. strength : 9.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9721 96a -1.5926 1.92
82a -9.5314 98a -0.1625 3.63
84a -9.3322 99a 0.0784 1.2
89a -7.3059 120a 1.9388 2.3
89a -7.3059 121a 2.0236 1.43
90a -7.1903 112a 1.3590 1.18
90a -7.1903 118a 1.8633 2.29
90a -7.1903 119a 1.8971 1.87
90a -7.1903 120a 1.9388 3.86
90a -7.1903 121a 2.0236 28.16

Final results

Total Energy -1781.34283833 Eh
Final Single Point Energy -1781.25897997
CPCM Dielectric -0.37508613 Eh
Nuclear Repulsion 2383.77274676 Eh

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