GENERAL INFO

Title: /Principal_dataset/3g 3g-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328765
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H15ClN6O2S2
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 C22 1.646784
S2 C20 1.648288
H3 C11 1.083813
N4 C23 1.442008
N4 H41 1.028212
N4 H27 1.025014
N4 H28 1.060583
N5 C17 1.437813
N5 H40 1.027024
N5 H30 1.025275
N5 H29 1.068911
O6 C26 1.230953
O7 C16 1.230353
C8 C15 1.510621
C8 H31 1.091451
C8 C12 1.515665
C8 C25 1.505418
C9 C10 1.385456
C9 H32 1.083663
C9 C11 1.384873
C10 H33 1.081329
C10 C12 1.390715
C11 C13 1.384825
C12 C14 1.398081
C13 H34 1.083078
C13 C14 1.384676
C14 Cl35 1.735066
C15 C16 1.448094
C15 C17 1.347452
C16 N18 1.369191
C17 N19 1.353023
N18 H39 1.014861
N18 C20 1.359026
N19 H38 1.015499
N19 C20 1.361159
N21 C23 1.349311
N21 H37 1.015474
N21 C22 1.363392
C22 N24 1.358512
C23 C25 1.351279
N24 C26 1.370652
N24 H36 1.015348
C25 C26 1.444742

Solvation input

CPCM Dielectric -0.37124168Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

Radii (Å):
S 2.4900
H 1.2000
N 1.8900
O 1.5200
C 1.8500
Cl 2.3800

Total SCF energy

Value Units
Total Energy -2314.52457718 Eh
Nuclear Repulsion 2945.99199440 Eh
Electronic Energy -5260.51657158 Eh
One Electron Energy -8980.84812835 Eh
Two Electron Energy 3720.33155677 Eh
Potential Energy -4621.23419184 Eh
Kinetic Energy 2306.70961465 Eh
Virial Ratio 2.00338793

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 9.55458 -7.71970 1.83489
y 1.94373 -3.02340 -1.07966
z 4.66146 -3.64427 1.01719
μ [Debye] 5.99732

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 -85.058417 0.00 0 0.0000
1 singlet -84.923375 3.67 29638 337.407 2.39E-04 2.40E-02 -1.74E-03 -4.55E-02 5.15E-02
2 singlet -84.922300 3.70 29874 334.742 1.03E-04 -3.06E-02 8.47E-03 -1.13E-02 3.37E-02
3 singlet -84.912638 3.97 31995 312.556 2.88E-01 -1.40 8.73E-01 4.75E-01 1.72
4 singlet -84.906147 4.14 33419 299.233 3.12E-02 1.74E-01 -5.69E-02 5.23E-01 5.55E-01
5 singlet -84.905167 4.17 33634 297.319 1.43E-03 -7.74E-02 2.66E-02 -8.58E-02 1.18E-01
6 singlet -84.903762 4.21 33943 294.617 4.04E-04 -1.16E-02 3.56E-02 -5.01E-02 6.26E-02
7 singlet -84.901836 4.26 34365 290.994 4.01E-03 -5.34E-02 9.09E-02 1.65E-01 1.96E-01
8 singlet -84.899278 4.33 34927 286.315 6.07E-03 -2.00E-01 -7.43E-02 -1.06E-01 2.39E-01
9 singlet -84.893928 4.48 36101 277.004 1.92E-04 -3.43E-02 -2.39E-02 -5.00E-04 4.18E-02
10 singlet -84.892534 4.51 36407 274.676 7.63E-02 7.68E-01 -3.85E-02 -3.12E-01 8.30E-01
11 singlet -84.889966 4.58 36971 270.488 7.47E-03 2.33E-01 -7.41E-02 -7.94E-02 2.57E-01
12 singlet -84.888895 4.61 37205 268.780 9.00E-03 2.06E-01 -6.82E-02 -1.80E-01 2.82E-01
13 singlet -84.887930 4.64 37417 267.259 2.72E-02 4.56E-01 -9.53E-02 -1.49E-01 4.90E-01
14 singlet -84.883166 4.77 38463 259.994 4.08E-01 -1.77 3.52E-01 4.58E-01 1.86
15 singlet -84.877809 4.91 39639 252.282 2.59E-01 1.15 -3.23E-01 8.46E-01 1.46
16 singlet -84.876055 4.96 40024 249.855 5.09E-02 5.61E-01 -1.86E-01 -2.61E-01 6.47E-01
17 singlet -84.874547 5.00 40355 247.806 1.50E-03 -8.54E-02 -6.85E-03 -7.00E-02 1.10E-01
18 singlet -84.873017 5.04 40690 245.761 1.85E-01 2.69E-01 -1.13E-01 1.19 1.22
19 singlet -84.871207 5.09 41088 243.385 1.40E-01 7.37E-01 -2.35E-01 -7.28E-01 1.06
20 singlet -84.870620 5.11 41216 242.625 7.26E-03 2.19E-01 -5.48E-02 8.38E-02 2.40E-01
21 singlet -84.870087 5.12 41333 241.937 2.73E-01 3.14E-01 -3.09E-02 -1.44 1.47
22 singlet -84.868396 5.17 41704 239.785 1.42E-01 -9.96E-01 3.60E-01 -1.85E-02 1.05
23 singlet -84.861498 5.36 43219 231.384 1.35E-03 4.62E-02 8.93E-02 1.23E-02 1.01E-01
24 singlet -84.859957 5.40 43557 229.588 3.71E-03 1.39E-01 -6.50E-02 6.71E-02 1.67E-01
25 singlet -84.858931 5.43 43782 228.407 1.01E-02 -9.53E-02 -1.65E-01 1.99E-01 2.75E-01
26 singlet -84.855132 5.53 44616 224.139 1.72E-02 -1.09E-01 2.93E-01 1.70E-01 3.56E-01
27 singlet -84.854889 5.54 44669 223.871 7.42E-03 -7.48E-02 -7.68E-02 -2.07E-01 2.33E-01
28 singlet -84.853486 5.58 44977 222.338 7.64E-03 1.13E-01 -1.62E-01 -1.29E-01 2.36E-01
29 singlet -84.852613 5.60 45169 221.395 1.64E-03 2.23E-02 6.86E-02 8.23E-02 1.09E-01
30 singlet -84.852259 5.61 45246 221.016 5.24E-03 1.45E-01 -4.11E-02 1.23E-01 1.95E-01
31 singlet -84.848237 5.72 46129 216.786 4.90E-03 -1.24E-01 7.73E-02 -1.16E-01 1.87E-01
32 singlet -84.846594 5.76 46490 215.104 7.48E-03 -3.79E-02 -2.27E-01 3.74E-03 2.30E-01
33 singlet -84.844640 5.82 46918 213.138 1.82E-02 3.02E-02 -1.97E-01 2.97E-01 3.58E-01
34 singlet -84.843607 5.85 47145 212.114 5.22E-03 -1.70E-01 -1.71E-02 8.51E-02 1.90E-01
35 singlet -84.843546 5.85 47158 212.053 1.90E-02 -2.33E-01 1.74E-01 2.19E-01 3.65E-01
36 singlet -84.842411 5.88 47408 210.939 4.74E-03 -1.01E-01 6.62E-02 1.35E-01 1.81E-01
37 singlet -84.841342 5.91 47642 209.900 1.21E-02 -8.91E-02 1.19E-01 2.48E-01 2.90E-01
38 singlet -84.840873 5.92 47745 209.447 2.32E-03 -3.08E-02 -5.19E-02 1.11E-01 1.26E-01
39 singlet -84.840600 5.93 47805 209.185 4.22E-02 1.92E-01 5.00E-01 -6.33E-02 5.39E-01
40 singlet -84.839648 5.95 48014 208.274 2.26E-02 2.31E-01 2.73E-01 1.62E-01 3.93E-01
41 singlet -84.838744 5.98 48212 207.417 2.38E-02 -2.17E-01 -7.42E-02 -3.31E-01 4.03E-01
42 singlet -84.837668 6.01 48448 206.407 3.54E-02 -2.21E-01 -4.35E-01 4.45E-02 4.90E-01
43 singlet -84.837038 6.02 48587 205.820 7.13E-02 6.34E-01 2.78E-01 5.27E-02 6.95E-01
44 singlet -84.836333 6.04 48741 205.166 1.88E-02 3.29E-02 3.13E-01 -1.66E-01 3.56E-01
45 singlet -84.834761 6.09 49087 203.723 1.57E-02 2.80E-01 -1.63E-01 -1.61E-02 3.25E-01
46 singlet -84.832263 6.15 49635 201.473 3.13E-02 -4.13E-01 -6.34E-03 1.91E-01 4.56E-01
47 singlet -84.830078 6.21 50114 199.545 8.31E-02 2.64E-01 -6.36E-01 -2.65E-01 7.38E-01
48 singlet -84.829721 6.22 50193 199.234 1.66E-03 5.13E-02 -8.98E-02 1.44E-02 1.04E-01
49 singlet -84.829060 6.24 50338 198.660 1.10E-02 7.21E-02 -2.40E-01 9.46E-02 2.68E-01
50 singlet -84.828197 6.26 50527 197.915 7.62E-02 2.75E-01 -6.45E-01 6.65E-02 7.05E-01
51 singlet -84.825077 6.35 51212 195.269 9.39E-03 2.28E-01 5.94E-02 -6.72E-02 2.45E-01
52 singlet -84.824213 6.37 51402 194.549 3.16E-01 5.96E-01 -1.19 -4.87E-01 1.42
53 singlet -84.823275 6.40 51607 193.772 8.92E-03 8.60E-02 -2.01E-01 -9.44E-02 2.38E-01
54 singlet -84.822989 6.41 51670 193.537 8.22E-04 -2.93E-02 6.52E-02 -1.11E-02 7.23E-02
55 singlet -84.822510 6.42 51775 193.144 3.31E-02 -1.96E-01 -3.91E-01 -1.37E-01 4.59E-01
56 singlet -84.821554 6.45 51985 192.364 1.43E-02 1.84E-01 -1.83E-01 -1.51E-01 3.01E-01
57 singlet -84.820923 6.46 52124 191.853 8.24E-03 1.59E-01 -1.44E-01 7.51E-02 2.28E-01
58 singlet -84.820281 6.48 52265 191.336 5.07E-02 3.94E-02 -5.48E-01 -1.31E-01 5.65E-01
59 singlet -84.819783 6.49 52374 190.937 1.31E-02 -1.45E-01 2.05E-01 1.37E-01 2.87E-01
60 singlet -84.819423 6.50 52453 190.649 1.70E-02 -2.02E-01 2.42E-01 8.72E-02 3.27E-01
61 singlet -84.816533 6.58 53087 188.372 3.03E-03 -6.85E-02 -1.16E-01 2.20E-02 1.37E-01
62 singlet -84.816223 6.59 53155 188.130 2.60E-02 4.72E-02 -3.97E-01 2.98E-02 4.01E-01
63 singlet -84.815618 6.61 53288 187.662 3.16E-02 -3.91E-01 1.95E-01 -6.56E-02 4.41E-01
64 singlet -84.815189 6.62 53382 187.330 6.06E-02 -3.15E-01 3.69E-01 3.71E-01 6.11E-01
65 singlet -84.814991 6.62 53426 187.178 2.25E-02 1.25E-02 1.98E-01 3.15E-01 3.72E-01
66 singlet -84.813631 6.66 53724 186.138 4.81E-02 -3.02E-01 -6.33E-02 4.46E-01 5.42E-01
67 singlet -84.813280 6.67 53801 185.872 7.37E-03 2.85E-02 1.99E-01 6.56E-02 2.12E-01
68 singlet -84.811834 6.71 54119 184.781 1.97E-03 8.21E-02 5.57E-02 4.66E-02 1.09E-01
69 singlet -84.811562 6.72 54178 184.578 1.90E-02 7.00E-03 -2.08E-01 -2.69E-01 3.40E-01
70 singlet -84.811178 6.73 54262 184.291 6.46E-03 3.38E-02 1.00E-01 -1.67E-01 1.98E-01
71 singlet -84.810975 6.73 54307 184.140 1.01E-02 2.10E-02 1.89E-01 1.57E-01 2.47E-01
72 singlet -84.810144 6.76 54489 183.524 4.87E-01 -8.18E-02 -3.75E-01 -1.67 1.71
73 singlet -84.809743 6.77 54577 183.228 1.70E-02 4.35E-02 2.16E-01 2.32E-01 3.20E-01
74 singlet -84.809128 6.78 54712 182.776 1.27E-02 -1.74E-01 1.53E-02 2.14E-01 2.77E-01
75 singlet -84.808332 6.81 54887 182.194 1.56E-02 1.74E-01 1.80E-01 1.75E-01 3.06E-01
76 singlet -84.807581 6.83 55052 181.648 3.11E-01 -1.11 -7.01E-01 -3.45E-01 1.36
77 singlet -84.807183 6.84 55139 181.361 9.26E-02 6.77E-01 2.99E-01 -6.14E-02 7.43E-01
78 singlet -84.806547 6.85 55279 180.903 8.34E-02 -5.80E-01 -8.90E-02 -3.89E-01 7.04E-01
79 singlet -84.805728 6.88 55458 180.317 3.76E-02 1.44E-01 4.18E-02 4.47E-01 4.72E-01
80 singlet -84.805246 6.89 55564 179.973 9.89E-02 -5.33E-01 -5.32E-01 -1.33E-01 7.65E-01
81 singlet -84.803607 6.93 55924 178.816 7.35E-03 -1.25E-01 1.38E-01 -9.18E-02 2.08E-01
82 singlet -84.803382 6.94 55973 178.658 1.16E-02 -5.74E-02 -9.62E-02 -2.36E-01 2.61E-01
83 singlet -84.803139 6.95 56027 178.488 1.25E-03 7.99E-02 -1.65E-02 2.70E-02 8.60E-02
84 singlet -84.802710 6.96 56121 178.188 5.05E-03 1.29E-01 -1.10E-01 -2.49E-02 1.72E-01
85 singlet -84.802353 6.97 56199 177.940 2.83E-02 -2.02E-01 2.64E-01 -2.34E-01 4.07E-01
86 singlet -84.801394 6.99 56410 177.276 4.78E-03 -1.13E-02 -1.51E-01 -7.05E-02 1.67E-01
87 singlet -84.801090 7.00 56477 177.066 2.96E-02 -3.21E-01 2.48E-01 -8.74E-02 4.15E-01
88 singlet -84.800991 7.00 56498 176.999 4.77E-03 1.54E-01 -3.52E-02 5.32E-02 1.66E-01
89 singlet -84.800460 7.02 56615 176.635 8.35E-03 -1.55E-01 -1.56E-01 7.86E-03 2.20E-01
90 singlet -84.799615 7.04 56800 176.058 2.35E-02 2.00E-01 1.21E-01 2.86E-01 3.69E-01
91 singlet -84.799365 7.05 56855 175.887 3.43E-02 -3.82E-01 -1.12E-01 1.99E-01 4.46E-01
92 singlet -84.798653 7.07 57011 175.406 2.64E-02 2.11E-01 -6.50E-02 -3.22E-01 3.90E-01
93 singlet -84.798297 7.08 57090 175.165 7.54E-02 4.20E-01 4.74E-01 1.81E-01 6.59E-01
94 singlet -84.798060 7.08 57142 175.006 6.24E-02 -4.24E-01 1.03E-01 -4.10E-01 5.99E-01
95 singlet -84.797946 7.09 57166 174.930 2.19E-02 2.03E-01 9.63E-02 2.75E-01 3.55E-01
96 singlet -84.796708 7.12 57438 174.102 2.17E-03 -9.23E-02 3.14E-02 5.45E-02 1.11E-01
97 singlet -84.796307 7.13 57526 173.835 1.40E-02 1.39E-02 -2.40E-01 -1.49E-01 2.83E-01
98 singlet -84.795797 7.15 57638 173.498 2.29E-02 2.62E-01 2.44E-01 -4.57E-02 3.61E-01
99 singlet -84.795709 7.15 57658 173.440 4.17E-03 7.53E-03 -1.52E-01 2.19E-02 1.54E-01
100 singlet -84.795353 7.16 57736 173.205 1.04E-02 -5.07E-02 -2.32E-01 -5.04E-02 2.43E-01
101 singlet -84.794549 7.18 57912 172.677 1.08E-02 2.32E-01 -2.79E-02 -8.15E-02 2.48E-01
102 singlet -84.794515 7.18 57920 172.655 1.73E-03 -1.29E-02 -5.94E-02 7.84E-02 9.92E-02
103 singlet -84.794470 7.18 57929 172.626 7.71E-03 -1.48E-01 -4.11E-02 -1.41E-01 2.09E-01
104 singlet -84.793546 7.21 58132 172.024 5.43E-02 -5.22E-01 -1.62E-01 9.31E-02 5.54E-01
105 singlet -84.793111 7.22 58228 171.742 1.03E-02 -2.38E-01 6.23E-03 -4.44E-02 2.42E-01
106 singlet -84.792416 7.24 58380 171.293 2.64E-02 1.07E-01 -1.78E-01 -3.24E-01 3.85E-01
107 singlet -84.792037 7.25 58463 171.049 9.05E-03 5.00E-04 -1.33E-01 1.82E-01 2.25E-01
108 singlet -84.791503 7.26 58581 170.707 1.06E-02 -1.20E-01 1.46E-01 -1.53E-01 2.44E-01
109 singlet -84.790898 7.28 58713 170.321 9.57E-03 -2.03E-01 3.36E-02 1.06E-01 2.31E-01
110 singlet -84.790682 7.29 58761 170.184 1.07E-02 1.62E-01 3.07E-02 -1.81E-01 2.45E-01
111 singlet -84.790208 7.30 58865 169.882 4.64E-03 2.74E-02 1.53E-01 4.08E-02 1.61E-01
112 singlet -84.790100 7.30 58888 169.814 8.14E-03 -6.31E-02 6.85E-02 1.92E-01 2.13E-01
113 singlet -84.789913 7.31 58930 169.696 1.99E-02 -1.76E-02 -2.96E-01 1.52E-01 3.33E-01
114 singlet -84.788822 7.34 59169 169.009 2.31E-02 -4.36E-02 1.02E-02 3.56E-01 3.58E-01
115 singlet -84.788696 7.34 59197 168.930 1.79E-02 -3.02E-01 -9.11E-02 -1.61E-02 3.16E-01
116 singlet -84.787925 7.36 59366 168.448 1.07E-03 -5.43E-02 3.67E-02 -4.07E-02 7.72E-02
117 singlet -84.787684 7.37 59419 168.299 2.63E-03 8.19E-02 8.29E-02 -3.15E-02 1.20E-01
118 singlet -84.786534 7.40 59671 167.587 2.26E-03 3.71E-02 -9.84E-02 -3.77E-02 1.11E-01
119 singlet -84.786253 7.41 59733 167.414 9.29E-03 2.07E-02 -1.13E-02 2.25E-01 2.26E-01
120 singlet -84.785844 7.42 59823 167.163 1.01E-02 1.36E-01 1.83E-01 5.75E-02 2.35E-01
121 singlet -84.785665 7.42 59862 167.053 1.33E-02 -2.06E-01 -9.27E-02 1.49E-01 2.70E-01
122 singlet -84.784818 7.44 60048 166.536 1.52E-02 -1.68E-01 3.04E-02 -2.32E-01 2.88E-01
123 singlet -84.784546 7.45 60107 166.371 7.24E-03 -1.25E-01 8.02E-02 -1.32E-01 1.99E-01
124 singlet -84.784197 7.46 60184 166.159 2.72E-02 -8.93E-02 3.49E-01 1.38E-01 3.86E-01
125 singlet -84.783867 7.47 60256 165.959 1.86E-02 -7.32E-02 -2.94E-01 -9.79E-02 3.19E-01
126 singlet -84.783396 7.48 60360 165.675 3.36E-03 1.07E-01 -8.22E-02 -1.17E-03 1.35E-01
127 singlet -84.782914 7.50 60466 165.385 1.02E-02 -2.07E-01 1.85E-02 1.10E-01 2.36E-01
128 singlet -84.781784 7.53 60714 164.709 3.95E-03 -1.09E-01 7.03E-02 -6.68E-02 1.46E-01
129 singlet -84.781685 7.53 60735 164.650 1.23E-03 -2.84E-02 -7.56E-02 1.31E-02 8.18E-02
130 singlet -84.781575 7.53 60760 164.585 5.76E-03 -7.46E-02 -6.81E-02 1.45E-01 1.76E-01
131 singlet -84.781259 7.54 60829 164.397 4.03E-03 2.16E-02 -2.76E-02 -1.43E-01 1.47E-01
132 singlet -84.780496 7.56 60996 163.946 9.70E-03 2.24E-02 2.26E-01 2.13E-02 2.28E-01
133 singlet -84.780353 7.57 61028 163.862 2.35E-02 9.62E-02 -3.43E-01 1.22E-02 3.56E-01
134 singlet -84.779958 7.58 61114 163.629 4.25E-02 -3.86E-01 -2.65E-01 9.86E-02 4.78E-01
135 singlet -84.779444 7.59 61227 163.328 6.65E-03 -1.59E-02 -1.88E-01 7.27E-03 1.89E-01
136 singlet -84.779249 7.60 61270 163.214 8.01E-03 -1.38E-01 -5.00E-04 -1.54E-01 2.07E-01
137 singlet -84.779149 7.60 61292 163.155 4.39E-03 -9.03E-02 1.24E-01 2.24E-03 1.53E-01
138 singlet -84.778913 7.61 61344 163.018 3.04E-03 -9.15E-02 6.89E-02 -5.67E-02 1.27E-01
139 singlet -84.778367 7.62 61464 162.700 2.96E-02 -2.40E-01 2.67E-01 -1.71E-01 3.98E-01
140 singlet -84.777434 7.65 61668 162.159 5.81E-03 1.06E-01 4.23E-03 1.40E-01 1.76E-01
141 singlet -84.777339 7.65 61689 162.105 3.27E-04 -6.62E-03 2.65E-02 -3.15E-02 4.18E-02
142 singlet -84.777261 7.65 61706 162.060 3.47E-03 -8.96E-02 -8.94E-02 5.00E-02 1.36E-01
143 singlet -84.776905 7.66 61784 161.855 7.09E-03 2.77E-02 -1.92E-01 5.90E-04 1.94E-01
144 singlet -84.776582 7.67 61855 161.669 1.30E-03 -7.86E-02 -2.55E-02 -1.13E-02 8.34E-02
145 singlet -84.776052 7.68 61972 161.366 7.69E-03 1.87E-01 -4.76E-02 -5.99E-02 2.02E-01
146 singlet -84.775620 7.70 62066 161.119 6.79E-03 1.24E-01 9.65E-02 1.06E-01 1.89E-01
147 singlet -84.775454 7.70 62103 161.025 1.02E-02 5.66E-02 -8.97E-02 2.08E-01 2.33E-01
148 singlet -84.774374 7.73 62340 160.412 1.52E-02 -1.51E-01 -3.61E-02 2.37E-01 2.83E-01
149 singlet -84.773889 7.74 62446 160.139 2.81E-03 -8.37E-02 -3.12E-02 -8.28E-02 1.21E-01
150 singlet -84.773691 7.75 62490 160.028 1.35E-02 9.15E-03 -1.74E-03 -2.67E-01 2.67E-01
151 singlet -84.773115 7.76 62616 159.704 1.27E-02 2.36E-01 -9.96E-02 3.24E-02 2.58E-01
152 singlet -84.772889 7.77 62666 159.578 6.74E-03 2.08E-02 1.35E-01 1.29E-01 1.88E-01
153 singlet -84.772737 7.77 62699 159.493 6.30E-03 7.96E-02 1.56E-01 -4.72E-02 1.81E-01
154 singlet -84.772359 7.78 62782 159.282 5.79E-02 -5.31E-01 -1.40E-01 3.96E-02 5.51E-01
155 singlet -84.772168 7.79 62824 159.176 1.85E-02 -2.59E-01 1.62E-02 1.73E-01 3.12E-01
156 singlet -84.772072 7.79 62845 159.123 2.30E-02 5.31E-02 -7.90E-02 -3.34E-01 3.47E-01
157 singlet -84.771657 7.80 62936 158.892 3.29E-02 -3.92E-01 8.60E-02 1.05E-01 4.14E-01
158 singlet -84.771517 7.81 62967 158.815 3.30E-03 -7.70E-02 6.54E-02 8.40E-02 1.31E-01
159 singlet -84.771336 7.81 63007 158.715 9.37E-03 2.91E-02 1.28E-01 1.77E-01 2.21E-01
160 singlet -84.771202 7.82 63036 158.641 9.76E-03 2.05E-02 7.10E-02 2.13E-01 2.25E-01
161 singlet -84.770996 7.82 63081 158.527 7.51E-03 -1.95E-01 2.40E-02 -2.09E-02 1.97E-01
162 singlet -84.770507 7.83 63189 158.258 5.49E-02 -4.37E-01 -8.39E-02 2.96E-01 5.34E-01
163 singlet -84.770405 7.84 63211 158.202 3.24E-03 2.85E-02 1.13E-01 5.71E-02 1.30E-01
164 singlet -84.770222 7.84 63251 158.102 2.75E-02 -3.42E-01 -1.57E-01 3.07E-02 3.78E-01
165 singlet -84.769816 7.85 63340 157.879 1.34E-02 -3.45E-02 -2.40E-01 -1.03E-01 2.64E-01
166 singlet -84.769214 7.87 63472 157.550 5.16E-02 5.73E-02 5.10E-01 -6.55E-02 5.17E-01
167 singlet -84.768779 7.88 63568 157.314 7.08E-03 -1.49E-01 1.14E-01 -3.43E-02 1.91E-01
168 singlet -84.768555 7.89 63617 157.192 1.09E-02 -8.82E-02 -9.97E-02 -1.97E-01 2.38E-01
169 singlet -84.768141 7.90 63708 156.968 7.89E-03 9.95E-02 -1.47E-01 -9.56E-02 2.02E-01
170 singlet -84.767851 7.91 63772 156.811 7.59E-03 -4.91E-02 -1.89E-01 -3.02E-02 1.97E-01
171 singlet -84.767571 7.91 63833 156.661 1.76E-03 1.16E-02 -8.85E-03 -9.41E-02 9.52E-02
172 singlet -84.767236 7.92 63906 156.480 3.30E-03 -1.89E-03 -1.26E-01 -3.32E-02 1.30E-01
173 singlet -84.766903 7.93 63980 156.301 6.30E-03 1.22E-01 -5.46E-02 -1.20E-01 1.80E-01
174 singlet -84.766666 7.94 64032 156.174 1.07E-02 1.99E-01 -4.47E-02 1.16E-01 2.35E-01
175 singlet -84.766404 7.95 64089 156.035 4.81E-03 3.50E-02 1.49E-01 3.31E-02 1.57E-01
176 singlet -84.766256 7.95 64122 155.955 2.27E-03 1.62E-02 9.03E-02 -5.68E-02 1.08E-01
177 singlet -84.766043 7.96 64168 155.841 5.34E-04 1.21E-02 4.99E-02 1.00E-02 5.23E-02
178 singlet -84.765603 7.97 64265 155.608 1.48E-02 -2.75E-01 9.57E-03 1.77E-02 2.76E-01
179 singlet -84.765279 7.98 64336 155.435 3.49E-04 -1.70E-02 3.54E-02 1.55E-02 4.23E-02
180 singlet -84.765078 7.98 64380 155.329 1.98E-02 -2.51E-02 -9.65E-02 -3.02E-01 3.18E-01
181 singlet -84.764682 7.99 64467 155.120 1.27E-02 1.86E-01 1.20E-01 -1.24E-01 2.54E-01
182 singlet -84.764579 8.00 64490 155.065 5.88E-04 -2.71E-02 -3.76E-02 2.91E-02 5.47E-02
183 singlet -84.764189 8.01 64575 154.860 3.32E-03 -1.33E-02 -6.34E-02 -1.12E-01 1.30E-01
184 singlet -84.764093 8.01 64596 154.809 3.25E-02 -1.46E-01 3.57E-01 1.28E-01 4.07E-01
185 singlet -84.763401 8.03 64748 154.446 8.12E-02 -4.34E-01 4.70E-01 -5.37E-02 6.42E-01
186 singlet -84.762866 8.04 64866 154.166 1.24E-02 1.63E-01 1.49E-01 1.18E-01 2.51E-01
187 singlet -84.762774 8.04 64886 154.118 1.86E-02 1.65E-01 -2.58E-01 -2.16E-02 3.07E-01
188 singlet -84.762103 8.06 65033 153.769 6.69E-02 2.53E-01 4.42E-01 2.80E-01 5.82E-01
189 singlet -84.762080 8.06 65038 153.758 3.15E-02 -2.12E-01 3.37E-01 -2.36E-02 3.99E-01
190 singlet -84.761730 8.07 65115 153.576 2.42E-02 -2.52E-01 1.73E-01 1.69E-01 3.49E-01
191 singlet -84.761602 8.08 65143 153.510 1.88E-02 -2.94E-01 2.36E-02 8.69E-02 3.08E-01
192 singlet -84.761567 8.08 65151 153.492 1.50E-02 -8.46E-02 1.77E-01 1.92E-01 2.75E-01
193 singlet -84.761315 8.08 65206 153.361 1.70E-02 -7.26E-02 1.88E-01 2.13E-01 2.93E-01
194 singlet -84.761130 8.09 65247 153.266 1.91E-02 1.41E-02 2.89E-01 1.11E-01 3.10E-01
195 singlet -84.760574 8.10 65369 152.980 6.85E-03 -8.21E-02 1.66E-01 -2.33E-03 1.85E-01
196 singlet -84.760166 8.12 65458 152.771 1.23E-02 -6.44E-02 2.28E-01 7.34E-02 2.48E-01
197 singlet -84.760037 8.12 65486 152.705 4.82E-03 -6.56E-02 -9.07E-02 -1.08E-01 1.55E-01
198 singlet -84.759576 8.13 65588 152.469 3.96E-03 -2.12E-02 -3.71E-02 -1.34E-01 1.41E-01
199 singlet -84.759457 8.13 65614 152.409 1.38E-02 -9.54E-02 2.45E-01 -1.56E-02 2.63E-01
200 singlet -84.759209 8.14 65668 152.282 8.43E-03 1.17E-01 6.80E-02 1.54E-01 2.05E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.67Osc. strength : 2.39E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2738 105a -2.4567 59.48
102a -7.2738 106a -2.0830 5.52
102a -7.2738 107a -1.7707 24.18
102a -7.2738 108a -1.6860 5.88
103a -7.2301 105a -2.4567 2.89

2 singlet∆E (eV): 3.70Osc. strength : 1.03E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2738 105a -2.4567 2.49
103a -7.2301 105a -2.4567 51.31
103a -7.2301 106a -2.0830 13.48
103a -7.2301 107a -1.7707 1.43
103a -7.2301 108a -1.6860 29.18

3 singlet∆E (eV): 3.97Osc. strength : 2.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.4004 105a -2.4567 1.54
101a -7.4004 106a -2.0830 3.45
104a -7.1457 105a -2.4567 88.66
104a -7.1457 107a -1.7707 1.6

4 singlet∆E (eV): 4.14Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.4004 105a -2.4567 56.76
101a -7.4004 107a -1.7707 4.45
104a -7.1457 106a -2.0830 28.64
104a -7.1457 108a -1.6860 2.34

5 singlet∆E (eV): 4.17Osc. strength : 1.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2738 105a -2.4567 19.53
102a -7.2738 106a -2.0830 12.15
102a -7.2738 107a -1.7707 57.56
102a -7.2738 108a -1.6860 4.18
103a -7.2301 107a -1.7707 1.39
104a -7.1457 106a -2.0830 2.21

6 singlet∆E (eV): 4.21Osc. strength : 4.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 105a -2.4567 1.44
103a -7.2301 105a -2.4567 13.16
103a -7.2301 106a -2.0830 20.34
103a -7.2301 107a -1.7707 10.41
103a -7.2301 108a -1.6860 49.92
104a -7.1457 106a -2.0830 1.32

7 singlet∆E (eV): 4.26Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 105a -2.4567 1.52
100a -7.5121 105a -2.4567 58.47
100a -7.5121 106a -2.0830 1.54
101a -7.4004 105a -2.4567 15.74
103a -7.2301 108a -1.6860 1.31
104a -7.1457 106a -2.0830 17.42

8 singlet∆E (eV): 4.33Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 105a -2.4567 32.37
101a -7.4004 105a -2.4567 13.7
101a -7.4004 106a -2.0830 7.16
104a -7.1457 105a -2.4567 2.64
104a -7.1457 106a -2.0830 39.9

9 singlet∆E (eV): 4.48Osc. strength : 1.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.4004 106a -2.0830 1.82
103a -7.2301 105a -2.4567 29.79
103a -7.2301 106a -2.0830 61.59
103a -7.2301 108a -1.6860 3.63

10 singlet∆E (eV): 4.51Osc. strength : 7.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 105a -2.4567 3.52
101a -7.4004 105a -2.4567 3.02
101a -7.4004 106a -2.0830 74.96
103a -7.2301 106a -2.0830 1.58
104a -7.1457 105a -2.4567 3.18
104a -7.1457 106a -2.0830 3.84
104a -7.1457 107a -1.7707 3.88
104a -7.1457 108a -1.6860 1.09

11 singlet∆E (eV): 4.58Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 105a -2.4567 19.43
100a -7.5121 106a -2.0830 4.54
102a -7.2738 105a -2.4567 10.94
102a -7.2738 106a -2.0830 58.67
102a -7.2738 107a -1.7707 1.88

12 singlet∆E (eV): 4.61Osc. strength : 9.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 105a -2.4567 47.22
100a -7.5121 106a -2.0830 19.61
101a -7.4004 106a -2.0830 2.03
102a -7.2738 105a -2.4567 4.21
102a -7.2738 106a -2.0830 20.74

13 singlet∆E (eV): 4.64Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 105a -2.4567 28.16
100a -7.5121 106a -2.0830 65.54
104a -7.1457 107a -1.7707 2.27

14 singlet∆E (eV): 4.77Osc. strength : 4.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 106a -2.0830 5.66
101a -7.4004 106a -2.0830 6.34
104a -7.1457 107a -1.7707 77.78
104a -7.1457 108a -1.6860 4.59

15 singlet∆E (eV): 4.91Osc. strength : 2.59E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 106a -2.0830 10.63
101a -7.4004 107a -1.7707 9.58
104a -7.1457 107a -1.7707 8.02
104a -7.1457 108a -1.6860 64.92

16 singlet∆E (eV): 4.96Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 106a -2.0830 80.76
101a -7.4004 107a -1.7707 5.81
104a -7.1457 108a -1.6860 7.24

17 singlet∆E (eV): 5.00Osc. strength : 1.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2738 107a -1.7707 1.52
103a -7.2301 107a -1.7707 84.02
103a -7.2301 108a -1.6860 11.86

18 singlet∆E (eV): 5.04Osc. strength : 1.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 107a -1.7707 18.85
100a -7.5121 108a -1.6860 12.29
101a -7.4004 105a -2.4567 1.86
101a -7.4004 107a -1.7707 41.17
101a -7.4004 108a -1.6860 15.05
104a -7.1457 108a -1.6860 3.52

19 singlet∆E (eV): 5.09Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 106a -2.0830 1.26
99a -7.8758 109a -0.9406 2.09
100a -7.5121 107a -1.7707 3.73
100a -7.5121 108a -1.6860 9.76
101a -7.4004 107a -1.7707 17.44
101a -7.4004 108a -1.6860 51
102a -7.2738 108a -1.6860 2.74
104a -7.1457 108a -1.6860 5.21

20 singlet∆E (eV): 5.11Osc. strength : 7.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.4004 108a -1.6860 2.75
102a -7.2738 107a -1.7707 9.5
102a -7.2738 108a -1.6860 83.93
103a -7.2301 108a -1.6860 1.37

21 singlet∆E (eV): 5.12Osc. strength : 2.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 106a -2.0830 1.08
100a -7.5121 105a -2.4567 1.12
100a -7.5121 107a -1.7707 73.24
101a -7.4004 105a -2.4567 1.54
101a -7.4004 107a -1.7707 13.34
104a -7.1457 108a -1.6860 2.77

22 singlet∆E (eV): 5.17Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6656 105a -2.4567 1.45
99a -7.8758 106a -2.0830 1.09
99a -7.8758 109a -0.9406 3.43
100a -7.5121 108a -1.6860 59.11
100a -7.5121 109a -0.9406 1.15
100a -7.5121 110a -0.8122 2.34
101a -7.4004 107a -1.7707 1.55
101a -7.4004 108a -1.6860 23.55

23 singlet∆E (eV): 5.36Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 107a -1.7707 13.27
99a -7.8758 108a -1.6860 1.38
99a -7.8758 109a -0.9406 15.55
99a -7.8758 110a -0.8122 4.71
100a -7.5121 108a -1.6860 13.7
100a -7.5121 109a -0.9406 10.46
100a -7.5121 110a -0.8122 21.56
101a -7.4004 110a -0.8122 6.73
104a -7.1457 109a -0.9406 6.7
104a -7.1457 110a -0.8122 1.37

24 singlet∆E (eV): 5.40Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.4216 106a -2.0830 1.05
97a -8.8039 105a -2.4567 1.5
98a -8.6656 105a -2.4567 2.74
99a -7.8758 107a -1.7707 72.55
99a -7.8758 109a -0.9406 2.69
100a -7.5121 109a -0.9406 2.07
100a -7.5121 110a -0.8122 3.66
101a -7.4004 110a -0.8122 1.22
104a -7.1457 109a -0.9406 2.58

25 singlet∆E (eV): 5.43Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 105a -2.4567 4.28
98a -8.6656 105a -2.4567 83.74
98a -8.6656 106a -2.0830 1.09
99a -7.8758 107a -1.7707 2.54
101a -7.4004 108a -1.6860 1.11

26 singlet∆E (eV): 5.53Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 105a -2.4567 37.62
98a -8.6656 105a -2.4567 1.1
99a -7.8758 108a -1.6860 44.59
104a -7.1457 109a -0.9406 6.15

27 singlet∆E (eV): 5.54Osc. strength : 7.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 105a -2.4567 1.13
94a -9.5571 106a -2.0830 3.56
95a -9.4347 105a -2.4567 6
95a -9.4347 107a -1.7707 1.76
96a -9.4216 105a -2.4567 5.34
96a -9.4216 106a -2.0830 8.76
96a -9.4216 107a -1.7707 1.03
96a -9.4216 108a -1.6860 2.73
97a -8.8039 105a -2.4567 32.79
97a -8.8039 106a -2.0830 1.5

28 singlet∆E (eV): 5.58Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.4216 105a -2.4567 1.06
96a -9.4216 106a -2.0830 1.42
97a -8.8039 105a -2.4567 2.77
98a -8.6656 109a -0.9406 1.02
99a -7.8758 108a -1.6860 1.53
99a -7.8758 109a -0.9406 4.1
100a -7.5121 109a -0.9406 1.33
100a -7.5121 110a -0.8122 1.84
104a -7.1457 109a -0.9406 74.85
104a -7.1457 110a -0.8122 2.98

29 singlet∆E (eV): 5.60Osc. strength : 1.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 105a -2.4567 25.68
94a -9.5571 106a -2.0830 9.27
94a -9.5571 107a -1.7707 6.77
95a -9.4347 105a -2.4567 22.06
95a -9.4347 106a -2.0830 12.09
95a -9.4347 107a -1.7707 4.43
97a -8.8039 105a -2.4567 4.81
97a -8.8039 106a -2.0830 1.41
99a -7.8758 107a -1.7707 6.57

30 singlet∆E (eV): 5.61Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4347 105a -2.4567 3.57
95a -9.4347 106a -2.0830 3.09
96a -9.4216 105a -2.4567 22.86
96a -9.4216 106a -2.0830 22.73
96a -9.4216 107a -1.7707 2.69
96a -9.4216 108a -1.6860 3.96
97a -8.8039 105a -2.4567 6.51
98a -8.6656 106a -2.0830 1.39
99a -7.8758 108a -1.6860 23.04
104a -7.1457 109a -0.9406 1.8

31 singlet∆E (eV): 5.72Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6656 106a -2.0830 1.79
99a -7.8758 109a -0.9406 1.08
100a -7.5121 110a -0.8122 2.04
101a -7.4004 110a -0.8122 1.22
104a -7.1457 109a -0.9406 2.01
104a -7.1457 110a -0.8122 88.34

32 singlet∆E (eV): 5.76Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.2301 109a -0.9406 89.7
103a -7.2301 110a -0.8122 1.13
103a -7.2301 111a -0.4690 3.03
103a -7.2301 112a -0.1814 2.84

33 singlet∆E (eV): 5.82Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6656 106a -2.0830 78.96
98a -8.6656 107a -1.7707 2.09
98a -8.6656 108a -1.6860 4.7
101a -7.4004 109a -0.9406 2.2
104a -7.1457 110a -0.8122 1.3

34 singlet∆E (eV): 5.85Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 109a -0.9406 2.78
101a -7.4004 109a -0.9406 35.27
102a -7.2738 109a -0.9406 54.62
104a -7.1457 111a -0.4690 1.94

35 singlet∆E (eV): 5.85Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 106a -2.0830 2.26
98a -8.6656 106a -2.0830 2.02
100a -7.5121 109a -0.9406 1.23
101a -7.4004 109a -0.9406 46.09
102a -7.2738 109a -0.9406 40.64
104a -7.1457 111a -0.4690 1.85

36 singlet∆E (eV): 5.88Osc. strength : 4.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 110a -0.8122 1.05
101a -7.4004 109a -0.9406 5.92
101a -7.4004 112a -0.1814 6.91
104a -7.1457 110a -0.8122 1.18
104a -7.1457 111a -0.4690 74.44
104a -7.1457 112a -0.1814 2.58
104a -7.1457 114a 0.0566 2.09

37 singlet∆E (eV): 5.91Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 106a -2.0830 73.54
97a -8.8039 107a -1.7707 7.17
98a -8.6656 106a -2.0830 1.26
102a -7.2738 110a -0.8122 2.3
102a -7.2738 111a -0.4690 1.92
102a -7.2738 112a -0.1814 1
103a -7.2301 110a -0.8122 1.49

38 singlet∆E (eV): 5.92Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 106a -2.0830 4.15
97a -8.8039 107a -1.7707 1.48
102a -7.2738 110a -0.8122 7.1
102a -7.2738 111a -0.4690 7.32
102a -7.2738 112a -0.1814 4.91
102a -7.2738 114a 0.0566 1.62
103a -7.2301 109a -0.9406 4.46
103a -7.2301 110a -0.8122 45.72
103a -7.2301 111a -0.4690 12.08
103a -7.2301 112a -0.1814 4.32

39 singlet∆E (eV): 5.93Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2738 109a -0.9406 2.09
102a -7.2738 110a -0.8122 27.64
102a -7.2738 111a -0.4690 24.81
102a -7.2738 112a -0.1814 7.27
102a -7.2738 114a 0.0566 4.89
103a -7.2301 109a -0.9406 1.82
103a -7.2301 110a -0.8122 15.62
103a -7.2301 111a -0.4690 3.01
103a -7.2301 112a -0.1814 5.24

40 singlet∆E (eV): 5.95Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.2301 109a -0.9406 2.39
103a -7.2301 110a -0.8122 34.6
103a -7.2301 111a -0.4690 35.82
103a -7.2301 112a -0.1814 15.26
103a -7.2301 113a -0.0301 2.8
103a -7.2301 114a 0.0566 2.46
103a -7.2301 115a 0.3423 2.19

41 singlet∆E (eV): 5.98Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 110a -0.8122 7.08
101a -7.4004 109a -0.9406 1.98
101a -7.4004 110a -0.8122 44.17
101a -7.4004 111a -0.4690 18.8
101a -7.4004 114a 0.0566 1.43
104a -7.1457 112a -0.1814 18.61
104a -7.1457 113a -0.0301 1.08

42 singlet∆E (eV): 6.01Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 109a -0.9406 2.73
102a -7.2738 110a -0.8122 56.59
102a -7.2738 111a -0.4690 22.18
102a -7.2738 112a -0.1814 7.04
102a -7.2738 114a 0.0566 4.36

43 singlet∆E (eV): 6.02Osc. strength : 7.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4347 105a -2.4567 2.52
99a -7.8758 109a -0.9406 6.17
99a -7.8758 110a -0.8122 7.96
100a -7.5121 109a -0.9406 40.54
100a -7.5121 110a -0.8122 19.44
101a -7.4004 110a -0.8122 2.36
101a -7.4004 111a -0.4690 3.62
102a -7.2738 110a -0.8122 3.26
104a -7.1457 111a -0.4690 1.58
104a -7.1457 112a -0.1814 2.15

44 singlet∆E (eV): 6.04Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 110a -0.8122 2.94
100a -7.5121 109a -0.9406 7.73
100a -7.5121 110a -0.8122 1.16
100a -7.5121 111a -0.4690 1.62
101a -7.4004 110a -0.8122 33.36
101a -7.4004 111a -0.4690 20.6
101a -7.4004 114a 0.0566 1.76
102a -7.2738 110a -0.8122 1.36
104a -7.1457 112a -0.1814 18.23

45 singlet∆E (eV): 6.09Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 105a -2.4567 1.51
95a -9.4347 106a -2.0830 4.67
95a -9.4347 108a -1.6860 1.37
96a -9.4216 105a -2.4567 53.22
96a -9.4216 106a -2.0830 15.39
96a -9.4216 107a -1.7707 1.29
96a -9.4216 108a -1.6860 9.42
97a -8.8039 107a -1.7707 1.1
98a -8.6656 107a -1.7707 1.84
98a -8.6656 108a -1.6860 3.82

46 singlet∆E (eV): 6.15Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 106a -2.0830 4.41
94a -9.5571 107a -1.7707 6.91
95a -9.4347 105a -2.4567 46.11
95a -9.4347 106a -2.0830 14.04
95a -9.4347 107a -1.7707 5.37
96a -9.4216 106a -2.0830 3.77
96a -9.4216 108a -1.6860 1.14
97a -8.8039 107a -1.7707 3.76
98a -8.6656 108a -1.6860 4.25
99a -7.8758 110a -0.8122 1.23

47 singlet∆E (eV): 6.21Osc. strength : 8.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 105a -2.4567 18.31
94a -9.5571 106a -2.0830 3.48
94a -9.5571 107a -1.7707 1.16
95a -9.4347 105a -2.4567 3.43
95a -9.4347 107a -1.7707 1.92
97a -8.8039 107a -1.7707 1.85
98a -8.6656 107a -1.7707 56.32
98a -8.6656 108a -1.6860 4.41
100a -7.5121 111a -0.4690 1.14

48 singlet∆E (eV): 6.22Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6656 107a -1.7707 4.85
98a -8.6656 108a -1.6860 1.6
100a -7.5121 111a -0.4690 58.97
100a -7.5121 112a -0.1814 2.57
100a -7.5121 114a 0.0566 5.34
101a -7.4004 111a -0.4690 12.13
101a -7.4004 114a 0.0566 2.07
104a -7.1457 112a -0.1814 2.23

49 singlet∆E (eV): 6.24Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 105a -2.4567 24.16
94a -9.5571 106a -2.0830 3.53
95a -9.4347 105a -2.4567 5.66
95a -9.4347 107a -1.7707 2.57
96a -9.4216 105a -2.4567 7.49
97a -8.8039 107a -1.7707 13.95
98a -8.6656 107a -1.7707 28.19
98a -8.6656 108a -1.6860 1.48
100a -7.5121 111a -0.4690 4

50 singlet∆E (eV): 6.26Osc. strength : 7.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 105a -2.4567 10.63
94a -9.5571 106a -2.0830 4.91
94a -9.5571 107a -1.7707 2.1
95a -9.4347 106a -2.0830 1.05
95a -9.4347 107a -1.7707 3.74
96a -9.4216 105a -2.4567 1.76
97a -8.8039 107a -1.7707 3.73
98a -8.6656 106a -2.0830 2.45
98a -8.6656 108a -1.6860 55.86
100a -7.5121 111a -0.4690 1.91

51 singlet∆E (eV): 6.35Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 111a -0.4690 2.28
100a -7.5121 111a -0.4690 4.52
101a -7.4004 111a -0.4690 10.85
101a -7.4004 112a -0.1814 13.76
101a -7.4004 113a -0.0301 1.48
104a -7.1457 111a -0.4690 10.87
104a -7.1457 112a -0.1814 18.79
104a -7.1457 114a 0.0566 22.87
104a -7.1457 115a 0.3423 1.8
104a -7.1457 117a 0.4563 1.23

52 singlet∆E (eV): 6.37Osc. strength : 3.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 105a -2.4567 8.31
95a -9.4347 106a -2.0830 2.71
97a -8.8039 106a -2.0830 6.82
97a -8.8039 107a -1.7707 49.56
98a -8.6656 108a -1.6860 10.26
102a -7.2738 111a -0.4690 3.57
102a -7.2738 114a 0.0566 1.22

53 singlet∆E (eV): 6.40Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.4216 106a -2.0830 4.47
96a -9.4216 108a -1.6860 1.92
97a -8.8039 107a -1.7707 1.35
97a -8.8039 108a -1.6860 82.86
103a -7.2301 111a -0.4690 1.1

54 singlet∆E (eV): 6.41Osc. strength : 8.22E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 110a -0.8122 1.38
100a -7.5121 112a -0.1814 3.61
100a -7.5121 113a -0.0301 44.53
100a -7.5121 115a 0.3423 9.18
100a -7.5121 116a 0.3957 10.41
100a -7.5121 119a 0.6322 3.64
100a -7.5121 123a 0.8600 1.38
101a -7.4004 113a -0.0301 11.25
101a -7.4004 115a 0.3423 1.52
101a -7.4004 116a 0.3957 2.05

55 singlet∆E (eV): 6.42Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 108a -1.6860 2.14
102a -7.2738 112a -0.1814 1.06
103a -7.2301 111a -0.4690 39.37
103a -7.2301 112a -0.1814 38.13
103a -7.2301 113a -0.0301 1.55
103a -7.2301 114a 0.0566 4.9
103a -7.2301 115a 0.3423 3.44
103a -7.2301 118a 0.5976 2.7

56 singlet∆E (eV): 6.45Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 111a -0.4690 2.33
100a -7.5121 111a -0.4690 1.93
100a -7.5121 113a -0.0301 1.19
101a -7.4004 111a -0.4690 8.45
101a -7.4004 112a -0.1814 2.14
101a -7.4004 113a -0.0301 1.36
101a -7.4004 115a 0.3423 1.15
101a -7.4004 117a 0.4563 1.58
104a -7.1457 112a -0.1814 20.38
104a -7.1457 113a -0.0301 36.56

57 singlet∆E (eV): 6.46Osc. strength : 8.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 111a -0.4690 6.01
100a -7.5121 114a 0.0566 1.1
101a -7.4004 111a -0.4690 17.82
101a -7.4004 112a -0.1814 1.7
101a -7.4004 114a 0.0566 4.93
101a -7.4004 116a 0.3957 1.71
101a -7.4004 117a 0.4563 1.29
104a -7.1457 112a -0.1814 3.47
104a -7.1457 113a -0.0301 38.49
104a -7.1457 114a 0.0566 14.27

58 singlet∆E (eV): 6.48Osc. strength : 5.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4347 106a -2.0830 1.29
97a -8.8039 107a -1.7707 2.23
102a -7.2738 111a -0.4690 33.91
102a -7.2738 112a -0.1814 27.52
102a -7.2738 113a -0.0301 3.11
102a -7.2738 114a 0.0566 15.04
102a -7.2738 116a 0.3957 1.16
102a -7.2738 117a 0.4563 5.16

59 singlet∆E (eV): 6.49Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 107a -1.7707 14.34
95a -9.4347 106a -2.0830 25.28
95a -9.4347 107a -1.7707 7.73
95a -9.4347 108a -1.6860 7.33
96a -9.4216 106a -2.0830 6.04
96a -9.4216 107a -1.7707 6.13
96a -9.4216 108a -1.6860 24.1
97a -8.8039 107a -1.7707 1.02
97a -8.8039 108a -1.6860 1.98

60 singlet∆E (eV): 6.50Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 105a -2.4567 1.07
94a -9.5571 106a -2.0830 3.28
94a -9.5571 107a -1.7707 6.56
94a -9.5571 108a -1.6860 2.38
95a -9.4347 106a -2.0830 14.67
95a -9.4347 107a -1.7707 15.15
96a -9.4216 106a -2.0830 22.81
96a -9.4216 107a -1.7707 3.61
96a -9.4216 108a -1.6860 19.65
97a -8.8039 108a -1.6860 4.86

61 singlet∆E (eV): 6.58Osc. strength : 3.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 106a -2.0830 26.32
94a -9.5571 107a -1.7707 2.27
95a -9.4347 105a -2.4567 1.58
95a -9.4347 106a -2.0830 5.46
95a -9.4347 107a -1.7707 1.9
96a -9.4216 106a -2.0830 1.85
99a -7.8758 111a -0.4690 1.54
101a -7.4004 112a -0.1814 1.95
103a -7.2301 112a -0.1814 7.91
103a -7.2301 113a -0.0301 27.45

62 singlet∆E (eV): 6.59Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 106a -2.0830 29.23
94a -9.5571 107a -1.7707 2.04
95a -9.4347 105a -2.4567 1.96
95a -9.4347 106a -2.0830 6.83
95a -9.4347 107a -1.7707 2.07
96a -9.4216 106a -2.0830 2.12
99a -7.8758 111a -0.4690 2.38
100a -7.5121 112a -0.1814 1.62
101a -7.4004 112a -0.1814 15.9
103a -7.2301 112a -0.1814 2.42

63 singlet∆E (eV): 6.61Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 106a -2.0830 2.89
95a -9.4347 106a -2.0830 1.38
99a -7.8758 111a -0.4690 13.03
99a -7.8758 114a 0.0566 1.42
101a -7.4004 112a -0.1814 25.76
101a -7.4004 113a -0.0301 4.88
102a -7.2738 112a -0.1814 1.06
102a -7.2738 113a -0.0301 3.14
103a -7.2301 112a -0.1814 2.97
103a -7.2301 113a -0.0301 12.62

64 singlet∆E (eV): 6.62Osc. strength : 6.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 106a -2.0830 1.21
101a -7.4004 112a -0.1814 1.37
101a -7.4004 113a -0.0301 1.33
102a -7.2738 112a -0.1814 28.89
102a -7.2738 113a -0.0301 24.46
102a -7.2738 114a 0.0566 19.49
102a -7.2738 116a 0.3957 8.67
102a -7.2738 119a 0.6322 2.63
102a -7.2738 120a 0.7243 1.05

65 singlet∆E (eV): 6.62Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 109a -0.9406 1.42
99a -7.8758 111a -0.4690 47.44
99a -7.8758 112a -0.1814 1.49
99a -7.8758 113a -0.0301 1.92
99a -7.8758 114a 0.0566 3.8
100a -7.5121 111a -0.4690 1.01
100a -7.5121 112a -0.1814 9.93
101a -7.4004 112a -0.1814 7.09
101a -7.4004 113a -0.0301 3.11
101a -7.4004 114a 0.0566 3.97

66 singlet∆E (eV): 6.66Osc. strength : 4.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 109a -0.9406 1.19
99a -7.8758 110a -0.8122 4.89
99a -7.8758 111a -0.4690 2.28
100a -7.5121 109a -0.9406 1.52
100a -7.5121 110a -0.8122 1.65
100a -7.5121 111a -0.4690 2.01
100a -7.5121 112a -0.1814 42.47
100a -7.5121 113a -0.0301 9.71
101a -7.4004 113a -0.0301 1.33
101a -7.4004 114a 0.0566 4.74

67 singlet∆E (eV): 6.67Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 111a -0.4690 5.02
99a -7.8758 113a -0.0301 2.47
100a -7.5121 112a -0.1814 5.74
100a -7.5121 114a 0.0566 1.07
101a -7.4004 112a -0.1814 2.24
101a -7.4004 113a -0.0301 5.9
101a -7.4004 114a 0.0566 17.23
101a -7.4004 121a 0.7280 1.23
103a -7.2301 113a -0.0301 1.14
104a -7.1457 112a -0.1814 2.85

68 singlet∆E (eV): 6.71Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.2301 112a -0.1814 1.27
103a -7.2301 113a -0.0301 5.87
103a -7.2301 114a 0.0566 2.59
103a -7.2301 115a 0.3423 1.47
103a -7.2301 118a 0.5976 4.61
103a -7.2301 120a 0.7243 14.85
103a -7.2301 121a 0.7280 57.16
103a -7.2301 122a 0.8441 4.16

69 singlet∆E (eV): 6.72Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 113a -0.0301 1.49
100a -7.5121 112a -0.1814 2.66
100a -7.5121 113a -0.0301 1.24
101a -7.4004 112a -0.1814 3.32
101a -7.4004 113a -0.0301 11.91
101a -7.4004 114a 0.0566 2.13
101a -7.4004 115a 0.3423 2.66
101a -7.4004 117a 0.4563 1.48
101a -7.4004 120a 0.7243 2.07
102a -7.2738 112a -0.1814 2.17

70 singlet∆E (eV): 6.73Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2738 112a -0.1814 3.39
102a -7.2738 114a 0.0566 4.01
102a -7.2738 116a 0.3957 3.96
102a -7.2738 118a 0.5976 5.86
102a -7.2738 119a 0.6322 12.46
102a -7.2738 120a 0.7243 44.69
102a -7.2738 121a 0.7280 6.93
102a -7.2738 122a 0.8441 1.91
103a -7.2301 114a 0.0566 1.79
103a -7.2301 120a 0.7243 1.4

71 singlet∆E (eV): 6.73Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2738 114a 0.0566 2.22
102a -7.2738 120a 0.7243 1.12
103a -7.2301 112a -0.1814 9.24
103a -7.2301 113a -0.0301 11.37
103a -7.2301 114a 0.0566 55.28
103a -7.2301 115a 0.3423 4.87
103a -7.2301 116a 0.3957 8.19
103a -7.2301 117a 0.4563 1.49

72 singlet∆E (eV): 6.76Osc. strength : 4.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 105a -2.4567 2.44
93a -10.0665 110a -0.8122 1.02
99a -7.8758 109a -0.9406 22.71
99a -7.8758 110a -0.8122 5.29
99a -7.8758 111a -0.4690 1.11
99a -7.8758 112a -0.1814 2.2
99a -7.8758 113a -0.0301 4.95
99a -7.8758 116a 0.3957 1.42
100a -7.5121 109a -0.9406 1.61
100a -7.5121 110a -0.8122 13.11

73 singlet∆E (eV): 6.77Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2738 112a -0.1814 3.39
102a -7.2738 113a -0.0301 48.08
102a -7.2738 114a 0.0566 20.5
102a -7.2738 117a 0.4563 7.64
102a -7.2738 119a 0.6322 1.69
102a -7.2738 120a 0.7243 4.88
102a -7.2738 121a 0.7280 1.02

74 singlet∆E (eV): 6.78Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 105a -2.4567 3.61
98a -8.6656 109a -0.9406 1.29
99a -7.8758 109a -0.9406 1.67
99a -7.8758 110a -0.8122 5.33
99a -7.8758 112a -0.1814 1.37
100a -7.5121 109a -0.9406 1.22
100a -7.5121 110a -0.8122 1.76
100a -7.5121 112a -0.1814 3.23
100a -7.5121 113a -0.0301 1.04
101a -7.4004 113a -0.0301 8.87

75 singlet∆E (eV): 6.81Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 109a -0.9406 1.43
99a -7.8758 110a -0.8122 1.23
99a -7.8758 113a -0.0301 2.08
100a -7.5121 112a -0.1814 2.46
100a -7.5121 120a 0.7243 1.39
101a -7.4004 112a -0.1814 3.15
101a -7.4004 113a -0.0301 3.95
101a -7.4004 114a 0.0566 4.96
101a -7.4004 115a 0.3423 1.28
101a -7.4004 119a 0.6322 3.73

76 singlet∆E (eV): 6.83Osc. strength : 3.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 105a -2.4567 9.57
97a -8.8039 110a -0.8122 1.09
98a -8.6656 109a -0.9406 10.27
99a -7.8758 109a -0.9406 12.18
99a -7.8758 110a -0.8122 18.37
99a -7.8758 111a -0.4690 3.68
100a -7.5121 109a -0.9406 3.39
100a -7.5121 110a -0.8122 2.43
100a -7.5121 112a -0.1814 2.27
101a -7.4004 110a -0.8122 1.04

77 singlet∆E (eV): 6.84Osc. strength : 9.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 105a -2.4567 70.41
93a -10.0665 106a -2.0830 1.96
98a -8.6656 109a -0.9406 5
99a -7.8758 110a -0.8122 7.02
100a -7.5121 109a -0.9406 1.25

78 singlet∆E (eV): 6.85Osc. strength : 8.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 105a -2.4567 4.41
99a -7.8758 109a -0.9406 2.25
99a -7.8758 113a -0.0301 2.89
100a -7.5121 110a -0.8122 1.07
100a -7.5121 111a -0.4690 3.25
100a -7.5121 113a -0.0301 3.24
100a -7.5121 114a 0.0566 23
100a -7.5121 116a 0.3957 1.97
101a -7.4004 113a -0.0301 6.82
101a -7.4004 114a 0.0566 22.66

79 singlet∆E (eV): 6.88Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 105a -2.4567 1.61
98a -8.6656 109a -0.9406 2.3
99a -7.8758 109a -0.9406 2.27
99a -7.8758 113a -0.0301 6.6
99a -7.8758 115a 0.3423 1.85
100a -7.5121 111a -0.4690 3.64
100a -7.5121 114a 0.0566 45.94
101a -7.4004 113a -0.0301 7.32
101a -7.4004 117a 0.4563 1.18
104a -7.1457 115a 0.3423 2.22

80 singlet∆E (eV): 6.89Osc. strength : 9.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 109a -0.9406 3.37
95a -9.4347 108a -1.6860 4.97
95a -9.4347 109a -0.9406 7.33
96a -9.4216 108a -1.6860 1.29
96a -9.4216 109a -0.9406 2.48
97a -8.8039 109a -0.9406 18.44
98a -8.6656 109a -0.9406 37.43
99a -7.8758 110a -0.8122 6.48
100a -7.5121 109a -0.9406 2.48
100a -7.5121 114a 0.0566 1.01

81 singlet∆E (eV): 6.93Osc. strength : 7.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 108a -1.6860 1.16
95a -9.4347 108a -1.6860 18.97
96a -9.4216 107a -1.7707 54.37
96a -9.4216 108a -1.6860 3.41
103a -7.2301 113a -0.0301 1.57
103a -7.2301 115a 0.3423 4.59
104a -7.1457 116a 0.3957 1.56
104a -7.1457 118a 0.5976 2.91

82 singlet∆E (eV): 6.94Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.4216 107a -1.7707 15.89
96a -9.4216 108a -1.6860 3.38
99a -7.8758 113a -0.0301 6.74
101a -7.4004 112a -0.1814 1.04
101a -7.4004 120a 0.7243 1.92
103a -7.2301 113a -0.0301 5.76
103a -7.2301 114a 0.0566 3.82
103a -7.2301 115a 0.3423 20.38
103a -7.2301 118a 0.5976 1.07
103a -7.2301 122a 0.8441 2.19

83 singlet∆E (eV): 6.95Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4347 108a -1.6860 1.67
99a -7.8758 113a -0.0301 1.78
100a -7.5121 112a -0.1814 1.24
100a -7.5121 114a 0.0566 3.53
101a -7.4004 113a -0.0301 3.59
101a -7.4004 114a 0.0566 3.38
101a -7.4004 116a 0.3957 3.72
101a -7.4004 120a 0.7243 2.12
103a -7.2301 113a -0.0301 5.21
103a -7.2301 114a 0.0566 4.3

84 singlet∆E (eV): 6.96Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 107a -1.7707 1.16
95a -9.4347 107a -1.7707 2.45
95a -9.4347 108a -1.6860 4.66
96a -9.4216 107a -1.7707 2.86
96a -9.4216 108a -1.6860 4.11
99a -7.8758 112a -0.1814 8.83
99a -7.8758 113a -0.0301 25.67
99a -7.8758 115a 0.3423 5.98
99a -7.8758 116a 0.3957 3.63
99a -7.8758 119a 0.6322 1.06

85 singlet∆E (eV): 6.97Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 107a -1.7707 4.85
95a -9.4347 107a -1.7707 12.5
95a -9.4347 108a -1.6860 33.55
96a -9.4216 107a -1.7707 1.8
96a -9.4216 108a -1.6860 14.31
97a -8.8039 109a -0.9406 1.64
98a -8.6656 109a -0.9406 1.22
99a -7.8758 112a -0.1814 1.17
99a -7.8758 113a -0.0301 4.51
103a -7.2301 113a -0.0301 1.35

86 singlet∆E (eV): 6.99Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 114a 0.0566 1.89
101a -7.4004 112a -0.1814 2.03
101a -7.4004 114a 0.0566 6.78
101a -7.4004 116a 0.3957 3.18
101a -7.4004 120a 0.7243 3.06
102a -7.2738 116a 0.3957 1.38
102a -7.2738 117a 0.4563 2.31
103a -7.2301 114a 0.0566 3.16
103a -7.2301 115a 0.3423 2.59
103a -7.2301 116a 0.3957 3.95

87 singlet∆E (eV): 7.00Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 112a -0.1814 7.64
99a -7.8758 113a -0.0301 1.47
100a -7.5121 112a -0.1814 1.11
100a -7.5121 113a -0.0301 13.04
100a -7.5121 115a 0.3423 1.48
100a -7.5121 116a 0.3957 6.84
100a -7.5121 119a 0.6322 5.63
101a -7.4004 113a -0.0301 1.31
101a -7.4004 116a 0.3957 2.98
101a -7.4004 119a 0.6322 1.83

88 singlet∆E (eV): 7.00Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 113a -0.0301 1.37
100a -7.5121 116a 0.3957 1.99
100a -7.5121 119a 0.6322 1.76
102a -7.2738 112a -0.1814 2.48
102a -7.2738 113a -0.0301 5.96
102a -7.2738 116a 0.3957 7.52
102a -7.2738 117a 0.4563 22.56
102a -7.2738 119a 0.6322 3.38
102a -7.2738 120a 0.7243 3.5
102a -7.2738 121a 0.7280 2.18

89 singlet∆E (eV): 7.02Osc. strength : 8.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 109a -0.9406 2.28
99a -7.8758 112a -0.1814 2.07
100a -7.5121 113a -0.0301 7.53
100a -7.5121 114a 0.0566 1.48
100a -7.5121 115a 0.3423 1.34
100a -7.5121 116a 0.3957 8.67
100a -7.5121 119a 0.6322 6.04
101a -7.4004 114a 0.0566 1.76
101a -7.4004 115a 0.3423 1.21
101a -7.4004 119a 0.6322 1.81

90 singlet∆E (eV): 7.04Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 105a -2.4567 1.71
95a -9.4347 108a -1.6860 1.53
95a -9.4347 109a -0.9406 1.21
95a -9.4347 110a -0.8122 1.3
97a -8.8039 109a -0.9406 25.18
97a -8.8039 110a -0.8122 2.58
98a -8.6656 109a -0.9406 16.98
98a -8.6656 110a -0.8122 18.62
99a -7.8758 112a -0.1814 4.7
99a -7.8758 113a -0.0301 1.45

91 singlet∆E (eV): 7.05Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 109a -0.9406 10.2
98a -8.6656 109a -0.9406 7.77
99a -7.8758 110a -0.8122 1.43
99a -7.8758 112a -0.1814 2.09
100a -7.5121 116a 0.3957 3.75
101a -7.4004 113a -0.0301 8.07
101a -7.4004 116a 0.3957 2.57
101a -7.4004 117a 0.4563 3.71
101a -7.4004 118a 0.5976 2.05
101a -7.4004 120a 0.7243 1.78

92 singlet∆E (eV): 7.07Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 105a -2.4567 24.4
94a -9.5571 108a -1.6860 1.23
99a -7.8758 111a -0.4690 3.76
99a -7.8758 112a -0.1814 35.75
99a -7.8758 113a -0.0301 3.61
99a -7.8758 114a 0.0566 1.26
99a -7.8758 117a 0.4563 1.03
100a -7.5121 113a -0.0301 1.79
100a -7.5121 119a 0.6322 1.2
101a -7.4004 116a 0.3957 4.25

93 singlet∆E (eV): 7.08Osc. strength : 7.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 105a -2.4567 57.16
93a -10.0665 106a -2.0830 2.08
94a -9.5571 108a -1.6860 2.55
97a -8.8039 109a -0.9406 2.56
98a -8.6656 109a -0.9406 2.32
99a -7.8758 110a -0.8122 1.79
99a -7.8758 111a -0.4690 1.32
99a -7.8758 112a -0.1814 8.41
100a -7.5121 113a -0.0301 1.38
100a -7.5121 116a 0.3957 1.65

94 singlet∆E (eV): 7.08Osc. strength : 6.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 105a -2.4567 4.09
94a -9.5571 108a -1.6860 11.25
94a -9.5571 110a -0.8122 2.03
95a -9.4347 108a -1.6860 3.12
95a -9.4347 110a -0.8122 3.16
97a -8.8039 109a -0.9406 16.78
97a -8.8039 110a -0.8122 17.83
98a -8.6656 109a -0.9406 1.92
98a -8.6656 110a -0.8122 26.11
99a -7.8758 109a -0.9406 1.02

95 singlet∆E (eV): 7.09Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 107a -1.7707 24.74
94a -9.5571 108a -1.6860 37.35
95a -9.4347 107a -1.7707 7.41
95a -9.4347 108a -1.6860 9.31
96a -9.4216 107a -1.7707 2.75
97a -8.8039 110a -0.8122 2.4
98a -8.6656 110a -0.8122 7.37

96 singlet∆E (eV): 7.12Osc. strength : 2.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.2301 112a -0.1814 1.79
103a -7.2301 113a -0.0301 1.83
103a -7.2301 114a 0.0566 1.29
103a -7.2301 115a 0.3423 1.07
103a -7.2301 116a 0.3957 17.33
103a -7.2301 117a 0.4563 35.16
103a -7.2301 118a 0.5976 20.99
103a -7.2301 119a 0.6322 5.59
103a -7.2301 121a 0.7280 1.1
103a -7.2301 124a 1.0360 3.25

97 singlet∆E (eV): 7.13Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 105a -2.4567 1.64
94a -9.5571 107a -1.7707 16.2
94a -9.5571 108a -1.6860 34.37
94a -9.5571 109a -0.9406 1.05
95a -9.4347 107a -1.7707 23.03
95a -9.4347 108a -1.6860 3.59
95a -9.4347 109a -0.9406 1.49
96a -9.4216 107a -1.7707 3.03
96a -9.4216 108a -1.6860 2.22
97a -8.8039 109a -0.9406 6.8

98 singlet∆E (eV): 7.15Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6656 110a -0.8122 3.72
99a -7.8758 110a -0.8122 1.1
100a -7.5121 115a 0.3423 12.91
100a -7.5121 116a 0.3957 7.6
100a -7.5121 117a 0.4563 3.17
100a -7.5121 122a 0.8441 1.45
101a -7.4004 115a 0.3423 36.99
104a -7.1457 115a 0.3423 4.19
104a -7.1457 117a 0.4563 2.21
104a -7.1457 119a 0.6322 1.6

99 singlet∆E (eV): 7.15Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 110a -0.8122 2.07
100a -7.5121 115a 0.3423 8.18
100a -7.5121 116a 0.3957 1.58
101a -7.4004 115a 0.3423 1.31
101a -7.4004 116a 0.3957 1.28
101a -7.4004 117a 0.4563 4.69
101a -7.4004 118a 0.5976 1.21
102a -7.2738 113a -0.0301 1.01
102a -7.2738 114a 0.0566 3.42
102a -7.2738 115a 0.3423 19.79

100 singlet∆E (eV): 7.16Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 115a 0.3423 9.42
101a -7.4004 116a 0.3957 3.35
101a -7.4004 117a 0.4563 6.71
102a -7.2738 113a -0.0301 1.29
102a -7.2738 114a 0.0566 2.59
102a -7.2738 115a 0.3423 4.03
102a -7.2738 116a 0.3957 17.63
102a -7.2738 117a 0.4563 3.22
102a -7.2738 118a 0.5976 2.87
102a -7.2738 119a 0.6322 1.69

101 singlet∆E (eV): 7.18Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 106a -2.0830 8.94
97a -8.8039 110a -0.8122 4.72
98a -8.6656 110a -0.8122 1.91
99a -7.8758 113a -0.0301 1.08
99a -7.8758 114a 0.0566 4.75
100a -7.5121 114a 0.0566 1.51
100a -7.5121 115a 0.3423 5.52
101a -7.4004 114a 0.0566 2.52
101a -7.4004 115a 0.3423 6.52
101a -7.4004 116a 0.3957 10.96

102 singlet∆E (eV): 7.18Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 106a -2.0830 12.35
97a -8.8039 110a -0.8122 1.21
102a -7.2738 112a -0.1814 1.06
102a -7.2738 113a -0.0301 1.48
102a -7.2738 115a 0.3423 37.13
102a -7.2738 116a 0.3957 4.62
102a -7.2738 118a 0.5976 14.58
102a -7.2738 119a 0.6322 5.1
102a -7.2738 122a 0.8441 5.27
104a -7.1457 117a 0.4563 2.22

103 singlet∆E (eV): 7.18Osc. strength : 7.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 105a -2.4567 2.53
93a -10.0665 106a -2.0830 63.17
97a -8.8039 110a -0.8122 1.17
100a -7.5121 115a 0.3423 1.63
101a -7.4004 115a 0.3423 1.09
101a -7.4004 116a 0.3957 1.52
102a -7.2738 115a 0.3423 9
102a -7.2738 116a 0.3957 2.1
102a -7.2738 118a 0.5976 3.42
102a -7.2738 119a 0.6322 1.12

104 singlet∆E (eV): 7.21Osc. strength : 5.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5546 105a -2.4567 1.36
93a -10.0665 106a -2.0830 3.8
97a -8.8039 110a -0.8122 41.01
98a -8.6656 110a -0.8122 20.61
99a -7.8758 110a -0.8122 1.34
99a -7.8758 111a -0.4690 1.29
99a -7.8758 114a 0.0566 5.88
100a -7.5121 115a 0.3423 3.09
100a -7.5121 117a 0.4563 1.96
101a -7.4004 116a 0.3957 2.6

105 singlet∆E (eV): 7.22Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 110a -0.8122 1.46
99a -7.8758 114a 0.0566 1.45
100a -7.5121 112a -0.1814 1.03
100a -7.5121 119a 0.6322 1.55
101a -7.4004 117a 0.4563 28.23
101a -7.4004 118a 0.5976 3
101a -7.4004 119a 0.6322 5.55
101a -7.4004 123a 0.8600 1.02
102a -7.2738 116a 0.3957 1.02
104a -7.1457 116a 0.3957 1.11

106 singlet∆E (eV): 7.24Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 110a -0.8122 2.05
98a -8.6656 110a -0.8122 2.1
98a -8.6656 111a -0.4690 1.79
99a -7.8758 111a -0.4690 2.51
99a -7.8758 112a -0.1814 1.33
99a -7.8758 114a 0.0566 34.63
99a -7.8758 116a 0.3957 1.52
100a -7.5121 116a 0.3957 3.85
100a -7.5121 117a 0.4563 9.72
101a -7.4004 116a 0.3957 7.28

107 singlet∆E (eV): 7.25Osc. strength : 9.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 114a 0.0566 1.11
100a -7.5121 115a 0.3423 3.74
100a -7.5121 116a 0.3957 1.65
101a -7.4004 115a 0.3423 7.14
101a -7.4004 116a 0.3957 4.32
101a -7.4004 118a 0.5976 2.79
102a -7.2738 113a -0.0301 1.01
102a -7.2738 114a 0.0566 5.27
102a -7.2738 115a 0.3423 12.87
102a -7.2738 116a 0.3957 4.18

108 singlet∆E (eV): 7.26Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 114a 0.0566 11.8
100a -7.5121 115a 0.3423 11.48
100a -7.5121 116a 0.3957 2.24
101a -7.4004 114a 0.0566 1.48
101a -7.4004 115a 0.3423 12.85
101a -7.4004 116a 0.3957 9.11
102a -7.2738 114a 0.0566 2.14
102a -7.2738 115a 0.3423 4.32
102a -7.2738 116a 0.3957 2.74
102a -7.2738 117a 0.4563 4.47

109 singlet∆E (eV): 7.28Osc. strength : 9.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5121 115a 0.3423 1.87
100a -7.5121 117a 0.4563 3.13
103a -7.2301 114a 0.0566 1.38
103a -7.2301 116a 0.3957 5.4
103a -7.2301 117a 0.4563 11.64
103a -7.2301 118a 0.5976 14.22
103a -7.2301 119a 0.6322 14.89
103a -7.2301 120a 0.7243 2.24
103a -7.2301 121a 0.7280 6.99
103a -7.2301 123a 0.8600 17.53

110 singlet∆E (eV): 7.29Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 110a -0.8122 1.47
98a -8.6656 110a -0.8122 1.36
99a -7.8758 112a -0.1814 1.07
99a -7.8758 114a 0.0566 14.84
100a -7.5121 112a -0.1814 1.1
100a -7.5121 115a 0.3423 5.75
100a -7.5121 117a 0.4563 22.65
101a -7.4004 117a 0.4563 7.33
101a -7.4004 118a 0.5976 5.03
101a -7.4004 119a 0.6322 2.13

111 singlet∆E (eV): 7.30Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.4004 115a 0.3423 1.04
101a -7.4004 117a 0.4563 4.25
101a -7.4004 118a 0.5976 2.45
103a -7.2301 116a 0.3957 3.6
103a -7.2301 117a 0.4563 25.97
103a -7.2301 118a 0.5976 4.22
103a -7.2301 119a 0.6322 20.39
103a -7.2301 120a 0.7243 2.56
103a -7.2301 122a 0.8441 1.57
103a -7.2301 123a 0.8600 7.78

112 singlet∆E (eV): 7.30Osc. strength : 8.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 105a -2.4567 1.07
91a -10.5546 105a -2.4567 16.28
95a -9.4347 109a -0.9406 1.5
100a -7.5121 117a 0.4563 18.27
100a -7.5121 119a 0.6322 1.57
101a -7.4004 115a 0.3423 1.9
101a -7.4004 117a 0.4563 2.27
101a -7.4004 118a 0.5976 3.48
101a -7.4004 119a 0.6322 1.18
101a -7.4004 123a 0.8600 1.11

113 singlet∆E (eV): 7.31Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 1.12
90a -10.6528 105a -2.4567 6.64
91a -10.5546 105a -2.4567 51.86
94a -9.5571 109a -0.9406 1.52
95a -9.4347 109a -0.9406 3.25
96a -9.4216 109a -0.9406 1.84
97a -8.8039 109a -0.9406 1.52
100a -7.5121 117a 0.4563 6.89
101a -7.4004 116a 0.3957 1.51
103a -7.2301 117a 0.4563 2.02

114 singlet∆E (eV): 7.34Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5546 105a -2.4567 10.34
94a -9.5571 109a -0.9406 10.08
95a -9.4347 109a -0.9406 22
96a -9.4216 109a -0.9406 7.38
97a -8.8039 109a -0.9406 4.12
97a -8.8039 110a -0.8122 3.8
98a -8.6656 109a -0.9406 2.63
98a -8.6656 110a -0.8122 1.93
98a -8.6656 111a -0.4690 2.77
101a -7.4004 116a 0.3957 3.28

115 singlet∆E (eV): 7.34Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 109a -0.9406 4.63
95a -9.4347 109a -0.9406 10.07
96a -9.4216 109a -0.9406 3.44
97a -8.8039 109a -0.9406 1.93
97a -8.8039 110a -0.8122 1.98
98a -8.6656 109a -0.9406 1.89
98a -8.6656 111a -0.4690 3.29
99a -7.8758 113a -0.0301 1.35
99a -7.8758 114a 0.0566 1.79
99a -7.8758 115a 0.3423 1.27

116 singlet∆E (eV): 7.36Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6656 111a -0.4690 51
98a -8.6656 112a -0.1814 2.96
98a -8.6656 113a -0.0301 2.34
99a -7.8758 113a -0.0301 1.07
99a -7.8758 114a 0.0566 1.2
99a -7.8758 115a 0.3423 3.84
100a -7.5121 115a 0.3423 2.54
100a -7.5121 117a 0.4563 1.08
101a -7.4004 115a 0.3423 5.86
101a -7.4004 116a 0.3957 1.52

117 singlet∆E (eV): 7.37Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6656 111a -0.4690 9.16
102a -7.2738 115a 0.3423 5.17
102a -7.2738 116a 0.3957 2.5
102a -7.2738 117a 0.4563 1.65
102a -7.2738 119a 0.6322 4.44
102a -7.2738 122a 0.8441 24.06
102a -7.2738 123a 0.8600 30.96
102a -7.2738 129a 1.5165 2.17
102a -7.2738 131a 1.6167 1.18
104a -7.1457 122a 0.8441 1.14

118 singlet∆E (eV): 7.40Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 106a -2.0830 3.03
98a -8.6656 111a -0.4690 1.55
100a -7.5121 116a 0.3957 16.44
100a -7.5121 117a 0.4563 1.36
100a -7.5121 118a 0.5976 8.14
100a -7.5121 119a 0.6322 11.37
100a -7.5121 120a 0.7243 2.78
100a -7.5121 122a 0.8441 2.03
101a -7.4004 118a 0.5976 23.2
101a -7.4004 119a 0.6322 2.07

119 singlet∆E (eV): 7.41Osc. strength : 9.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 106a -2.0830 1.48
98a -8.6656 111a -0.4690 5.7
99a -7.8758 113a -0.0301 2.37
99a -7.8758 115a 0.3423 4.59
99a -7.8758 116a 0.3957 2.28
99a -7.8758 119a 0.6322 1.4
100a -7.5121 116a 0.3957 4.28
100a -7.5121 117a 0.4563 4.55
100a -7.5121 118a 0.5976 2.03
100a -7.5121 119a 0.6322 1.03

120 singlet∆E (eV): 7.42Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 3.92
90a -10.6528 105a -2.4567 19.68
91a -10.5546 105a -2.4567 2.96
91a -10.5546 106a -2.0830 2.65
92a -10.3226 106a -2.0830 56.05
101a -7.4004 118a 0.5976 1.55
102a -7.2738 119a 0.6322 1.23

121 singlet∆E (eV): 7.42Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 105a -2.4567 1.16
100a -7.5121 116a 0.3957 3.28
100a -7.5121 117a 0.4563 5.04
100a -7.5121 119a 0.6322 2.21
101a -7.4004 117a 0.4563 1.22
101a -7.4004 118a 0.5976 7.04
101a -7.4004 119a 0.6322 5.46
101a -7.4004 122a 0.8441 1.09
101a -7.4004 123a 0.8600 1.39
102a -7.2738 116a 0.3957 4.72

122 singlet∆E (eV): 7.44Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 105a -2.4567 8.09
92a -10.3226 106a -2.0830 10.9
97a -8.8039 111a -0.4690 1.44
100a -7.5121 116a 0.3957 2.22
100a -7.5121 119a 0.6322 9.09
100a -7.5121 122a 0.8441 1.06
101a -7.4004 116a 0.3957 1.07
101a -7.4004 117a 0.4563 1
101a -7.4004 118a 0.5976 2.9
101a -7.4004 119a 0.6322 7.34

123 singlet∆E (eV): 7.45Osc. strength : 7.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 105a -2.4567 3.33
92a -10.3226 106a -2.0830 1.77
98a -8.6656 111a -0.4690 3.62
99a -7.8758 112a -0.1814 2.54
99a -7.8758 113a -0.0301 9.13
99a -7.8758 115a 0.3423 13.51
99a -7.8758 116a 0.3957 15.12
99a -7.8758 119a 0.6322 9.96
99a -7.8758 121a 0.7280 1.16
100a -7.5121 117a 0.4563 1.65

124 singlet∆E (eV): 7.46Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 105a -2.4567 23
92a -10.3226 106a -2.0830 9.86
99a -7.8758 115a 0.3423 1.67
99a -7.8758 116a 0.3957 1.11
101a -7.4004 118a 0.5976 1.28
103a -7.2301 115a 0.3423 1.95
103a -7.2301 117a 0.4563 1.42
103a -7.2301 118a 0.5976 3.63
103a -7.2301 119a 0.6322 5.57
103a -7.2301 120a 0.7243 1.72

125 singlet∆E (eV): 7.47Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 105a -2.4567 20.62
91a -10.5546 105a -2.4567 1.07
92a -10.3226 106a -2.0830 5.89
97a -8.8039 111a -0.4690 8.32
100a -7.5121 119a 0.6322 2.57
101a -7.4004 118a 0.5976 3.19
101a -7.4004 122a 0.8441 1.43
101a -7.4004 123a 0.8600 1.29
103a -7.2301 117a 0.4563 1.42
103a -7.2301 118a 0.5976 2.31

126 singlet∆E (eV): 7.48Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4347 110a -0.8122 3.48
96a -9.4216 110a -0.8122 1.2
97a -8.8039 111a -0.4690 55.04
97a -8.8039 112a -0.1814 3.14
98a -8.6656 112a -0.1814 1.62
100a -7.5121 118a 0.5976 8.21
100a -7.5121 121a 0.7280 1.43
101a -7.4004 119a 0.6322 3.66
104a -7.1457 124a 1.0360 1.82

127 singlet∆E (eV): 7.50Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 105a -2.4567 1.06
97a -8.8039 111a -0.4690 9.07
99a -7.8758 110a -0.8122 1.05
100a -7.5121 116a 0.3957 4.38
100a -7.5121 117a 0.4563 1.54
100a -7.5121 118a 0.5976 45.51
100a -7.5121 119a 0.6322 5.46
100a -7.5121 121a 0.7280 7
101a -7.4004 117a 0.4563 1.11
101a -7.4004 121a 0.7280 1.18

128 singlet∆E (eV): 7.53Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4347 110a -0.8122 2.1
103a -7.2301 116a 0.3957 2.86
103a -7.2301 119a 0.6322 30.55
103a -7.2301 120a 0.7243 2
103a -7.2301 121a 0.7280 1.09
103a -7.2301 122a 0.8441 21.1
103a -7.2301 123a 0.8600 21.5
103a -7.2301 125a 1.1710 1.59
103a -7.2301 126a 1.2322 1.22
103a -7.2301 127a 1.3239 2.64

129 singlet∆E (eV): 7.53Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 4.71
94a -9.5571 110a -0.8122 3
95a -9.4347 110a -0.8122 8.83
96a -9.4216 110a -0.8122 2.9
98a -8.6656 110a -0.8122 1.12
99a -7.8758 116a 0.3957 6.89
99a -7.8758 117a 0.4563 1.3
100a -7.5121 119a 0.6322 1.37
101a -7.4004 119a 0.6322 13.91
101a -7.4004 122a 0.8441 12.63

130 singlet∆E (eV): 7.53Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 2.01
94a -9.5571 110a -0.8122 9.98
95a -9.4347 109a -0.9406 2.17
95a -9.4347 110a -0.8122 27.33
96a -9.4216 109a -0.9406 1.03
96a -9.4216 110a -0.8122 9.01
97a -8.8039 110a -0.8122 2.95
97a -8.8039 111a -0.4690 4.94
98a -8.6656 110a -0.8122 2.28
99a -7.8758 116a 0.3957 2.86

131 singlet∆E (eV): 7.54Osc. strength : 4.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 115a 0.3423 27.92
99a -7.8758 116a 0.3957 10.04
99a -7.8758 117a 0.4563 1.93
99a -7.8758 119a 0.6322 2.16
99a -7.8758 121a 0.7280 1.21
99a -7.8758 122a 0.8441 1.46
99a -7.8758 123a 0.8600 1.65
100a -7.5121 119a 0.6322 1.62
101a -7.4004 117a 0.4563 1.51
101a -7.4004 119a 0.6322 4.4

132 singlet∆E (eV): 7.56Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 8.47
99a -7.8758 115a 0.3423 8.26
99a -7.8758 116a 0.3957 7.94
99a -7.8758 117a 0.4563 2.46
100a -7.5121 118a 0.5976 1.89
101a -7.4004 120a 0.7243 14.6
101a -7.4004 121a 0.7280 8.87
104a -7.1457 120a 0.7243 17.8
104a -7.1457 122a 0.8441 4.55
104a -7.1457 123a 0.8600 3.57

133 singlet∆E (eV): 7.57Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 14.32
90a -10.6528 105a -2.4567 1.6
100a -7.5121 118a 0.5976 2.51
101a -7.4004 117a 0.4563 2.01
101a -7.4004 118a 0.5976 4.61
101a -7.4004 119a 0.6322 1.36
101a -7.4004 120a 0.7243 2.09
101a -7.4004 121a 0.7280 1.42
101a -7.4004 122a 0.8441 3.23
101a -7.4004 123a 0.8600 5.56

134 singlet∆E (eV): 7.58Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 37.79
90a -10.6528 105a -2.4567 1.01
91a -10.5546 106a -2.0830 2.26
92a -10.3226 106a -2.0830 1.23
93a -10.0665 108a -1.6860 1.7
95a -9.4347 110a -0.8122 1.33
99a -7.8758 115a 0.3423 1.27
99a -7.8758 116a 0.3957 2.91
99a -7.8758 117a 0.4563 5.82
100a -7.5121 118a 0.5976 2.02

135 singlet∆E (eV): 7.59Osc. strength : 6.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 1.84
102a -7.2738 118a 0.5976 2.75
102a -7.2738 119a 0.6322 2.01
102a -7.2738 120a 0.7243 1.85
102a -7.2738 121a 0.7280 30.07
102a -7.2738 122a 0.8441 12.36
102a -7.2738 123a 0.8600 18.85
102a -7.2738 124a 1.0360 1.24
102a -7.2738 128a 1.4085 8.84
102a -7.2738 131a 1.6167 3.76

136 singlet∆E (eV): 7.60Osc. strength : 8.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 107a -1.7707 2.08
93a -10.0665 108a -1.6860 1.92
99a -7.8758 117a 0.4563 1.44
100a -7.5121 119a 0.6322 1.13
101a -7.4004 118a 0.5976 1.19
101a -7.4004 121a 0.7280 1.32
101a -7.4004 122a 0.8441 2.13
102a -7.2738 121a 0.7280 1.85
102a -7.2738 122a 0.8441 1.15
103a -7.2301 117a 0.4563 1.63

137 singlet∆E (eV): 7.60Osc. strength : 4.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 1.67
100a -7.5121 115a 0.3423 2.58
100a -7.5121 117a 0.4563 1.2
100a -7.5121 118a 0.5976 4.9
100a -7.5121 119a 0.6322 7.32
100a -7.5121 121a 0.7280 11.94
100a -7.5121 122a 0.8441 19.67
100a -7.5121 124a 1.0360 1.63
100a -7.5121 125a 1.1710 1.7
101a -7.4004 120a 0.7243 1.69

138 singlet∆E (eV): 7.61Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 107a -1.7707 1.13
93a -10.0665 108a -1.6860 1.41
100a -7.5121 122a 0.8441 1.28
102a -7.2738 120a 0.7243 1.42
103a -7.2301 120a 0.7243 53.18
103a -7.2301 121a 0.7280 8.52
103a -7.2301 122a 0.8441 2.32
103a -7.2301 123a 0.8600 14.08
103a -7.2301 124a 1.0360 1.02
103a -7.2301 126a 1.2322 1.03

139 singlet∆E (eV): 7.62Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 1.11
89a -10.7460 106a -2.0830 1.1
91a -10.5546 106a -2.0830 10.84
93a -10.0665 107a -1.7707 39.3
93a -10.0665 108a -1.6860 27.43
103a -7.2301 122a 0.8441 1.6
103a -7.2301 124a 1.0360 2.41
104a -7.1457 124a 1.0360 1.97

140 singlet∆E (eV): 7.65Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 1.88
90a -10.6528 106a -2.0830 2.74
91a -10.5546 106a -2.0830 41.08
93a -10.0665 107a -1.7707 1.99
100a -7.5121 121a 0.7280 2.99
100a -7.5121 122a 0.8441 2.77
100a -7.5121 123a 0.8600 1.9
101a -7.4004 117a 0.4563 1.05
101a -7.4004 120a 0.7243 3.98
101a -7.4004 121a 0.7280 12.94

141 singlet∆E (eV): 7.65Osc. strength : 3.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 106a -2.0830 1.09
91a -10.5546 106a -2.0830 11.05
93a -10.0665 107a -1.7707 2.25
93a -10.0665 108a -1.6860 1.27
99a -7.8758 117a 0.4563 5.89
101a -7.4004 118a 0.5976 1.46
101a -7.4004 120a 0.7243 4.77
101a -7.4004 121a 0.7280 6.56
102a -7.2738 118a 0.5976 4.07
102a -7.2738 120a 0.7243 8.44

142 singlet∆E (eV): 7.65Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5546 106a -2.0830 4.85
98a -8.6656 112a -0.1814 1.51
99a -7.8758 115a 0.3423 1.25
99a -7.8758 117a 0.4563 14.41
99a -7.8758 118a 0.5976 1.73
101a -7.4004 120a 0.7243 3.55
101a -7.4004 121a 0.7280 6.72
102a -7.2738 118a 0.5976 4.05
102a -7.2738 120a 0.7243 8.58
102a -7.2738 121a 0.7280 18.55

143 singlet∆E (eV): 7.66Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 107a -1.7707 1.06
90a -10.6528 106a -2.0830 2.15
91a -10.5546 106a -2.0830 12.39
93a -10.0665 107a -1.7707 4.06
93a -10.0665 108a -1.6860 1.7
94a -9.5571 109a -0.9406 3.59
99a -7.8758 115a 0.3423 1.29
99a -7.8758 117a 0.4563 30.02
99a -7.8758 119a 0.6322 1.14
100a -7.5121 121a 0.7280 5.49

144 singlet∆E (eV): 7.67Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 105a -2.4567 1.78
89a -10.7460 107a -1.7707 1.85
92a -10.3226 107a -1.7707 2.07
92a -10.3226 108a -1.6860 1.1
92a -10.3226 109a -0.9406 2.04
93a -10.0665 107a -1.7707 4.43
93a -10.0665 108a -1.6860 3.06
94a -9.5571 109a -0.9406 2.84
95a -9.4347 109a -0.9406 3.46
99a -7.8758 115a 0.3423 2.19

145 singlet∆E (eV): 7.68Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 108a -1.6860 2.17
92a -10.3226 109a -0.9406 9.22
93a -10.0665 107a -1.7707 1.91
94a -9.5571 109a -0.9406 22.92
95a -9.4347 109a -0.9406 25.45
96a -9.4216 109a -0.9406 5.6
100a -7.5121 121a 0.7280 2.85
100a -7.5121 122a 0.8441 1.87
100a -7.5121 124a 1.0360 1.01
101a -7.4004 122a 0.8441 2.3

146 singlet∆E (eV): 7.70Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 107a -1.7707 2.43
93a -10.0665 108a -1.6860 2.94
94a -9.5571 109a -0.9406 1.93
95a -9.4347 109a -0.9406 4.31
96a -9.4216 109a -0.9406 3.85
100a -7.5121 115a 0.3423 1.71
100a -7.5121 119a 0.6322 4.97
100a -7.5121 121a 0.7280 7.84
100a -7.5121 123a 0.8600 28.52
100a -7.5121 124a 1.0360 11.33

147 singlet∆E (eV): 7.70Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 1.06
92a -10.3226 108a -1.6860 1.59
92a -10.3226 109a -0.9406 1.94
93a -10.0665 107a -1.7707 32.01
93a -10.0665 108a -1.6860 26.26
94a -9.5571 109a -0.9406 1.41
95a -9.4347 109a -0.9406 3.68
96a -9.4216 109a -0.9406 4.77
100a -7.5121 123a 0.8600 3.38
100a -7.5121 124a 1.0360 1.32

148 singlet∆E (eV): 7.73Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -10.0665 108a -1.6860 2.63
98a -8.6656 111a -0.4690 1.14
98a -8.6656 112a -0.1814 18.47
98a -8.6656 114a 0.0566 1.65
99a -7.8758 115a 0.3423 1.9
99a -7.8758 117a 0.4563 2.44
99a -7.8758 118a 0.5976 3.39
99a -7.8758 119a 0.6322 1.55
100a -7.5121 123a 0.8600 2.54
101a -7.4004 121a 0.7280 4.34

149 singlet∆E (eV): 7.74Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 106a -2.0830 6.88
95a -9.4347 109a -0.9406 1.21
98a -8.6656 111a -0.4690 1.9
98a -8.6656 112a -0.1814 43.38
98a -8.6656 114a 0.0566 2.84
99a -7.8758 117a 0.4563 2.15
100a -7.5121 123a 0.8600 1.08
101a -7.4004 122a 0.8441 4.08
101a -7.4004 124a 1.0360 2.04
104a -7.1457 124a 1.0360 1.7

150 singlet∆E (eV): 7.75Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 1.01
90a -10.6528 106a -2.0830 2.98
91a -10.5546 109a -0.9406 1.6
92a -10.3226 107a -1.7707 2.15
92a -10.3226 108a -1.6860 7.43
92a -10.3226 109a -0.9406 17.39
92a -10.3226 110a -0.8122 2.7
93a -10.0665 107a -1.7707 2.89
93a -10.0665 108a -1.6860 8.26
94a -9.5571 109a -0.9406 1.4

151 singlet∆E (eV): 7.76Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 3.2
90a -10.6528 106a -2.0830 2.49
96a -9.4216 109a -0.9406 1.33
100a -7.5121 124a 1.0360 1.1
101a -7.4004 122a 0.8441 1.49
102a -7.2738 117a 0.4563 3.08
102a -7.2738 123a 0.8600 2.63
102a -7.2738 124a 1.0360 43.69
102a -7.2738 126a 1.2322 8.15
102a -7.2738 127a 1.3239 1.24

152 singlet∆E (eV): 7.77Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 106a -2.0830 4.18
92a -10.3226 108a -1.6860 2.48
92a -10.3226 109a -0.9406 4.24
93a -10.0665 108a -1.6860 1.15
94a -9.5571 109a -0.9406 10.55
96a -9.4216 109a -0.9406 6.41
100a -7.5121 119a 0.6322 4.16
100a -7.5121 120a 0.7243 30.93
100a -7.5121 123a 0.8600 3.43
100a -7.5121 124a 1.0360 4.4

153 singlet∆E (eV): 7.77Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 106a -2.0830 6.14
92a -10.3226 108a -1.6860 7.12
92a -10.3226 109a -0.9406 7.81
92a -10.3226 110a -0.8122 3.94
93a -10.0665 108a -1.6860 3.13
94a -9.5571 109a -0.9406 14.66
96a -9.4216 109a -0.9406 7.04
99a -7.8758 119a 0.6322 1.18
100a -7.5121 118a 0.5976 1.09
100a -7.5121 119a 0.6322 3.4

154 singlet∆E (eV): 7.78Osc. strength : 5.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 4.04
90a -10.6528 106a -2.0830 20.03
90a -10.6528 108a -1.6860 1.14
91a -10.5546 107a -1.7707 1.02
92a -10.3226 107a -1.7707 5.31
94a -9.5571 109a -0.9406 3.12
96a -9.4216 109a -0.9406 3.57
98a -8.6656 112a -0.1814 2.73
100a -7.5121 123a 0.8600 2.95
101a -7.4004 122a 0.8441 3.2

155 singlet∆E (eV): 7.79Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 1.44
90a -10.6528 106a -2.0830 9.31
90a -10.6528 108a -1.6860 1.44
92a -10.3226 107a -1.7707 5.3
93a -10.0665 108a -1.6860 1.67
94a -9.5571 109a -0.9406 2.96
94a -9.5571 110a -0.8122 1.25
96a -9.4216 109a -0.9406 3.03
98a -8.6656 112a -0.1814 1.65
99a -7.8758 116a 0.3957 1.45

156 singlet∆E (eV): 7.79Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 2.76
89a -10.7460 107a -1.7707 1.12
90a -10.6528 106a -2.0830 5.45
92a -10.3226 107a -1.7707 2.27
94a -9.5571 110a -0.8122 1.76
99a -7.8758 116a 0.3957 4.53
99a -7.8758 118a 0.5976 3.58
99a -7.8758 119a 0.6322 6.95
99a -7.8758 120a 0.7243 1.22
99a -7.8758 122a 0.8441 1.15

157 singlet∆E (eV): 7.80Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 1.1
90a -10.6528 106a -2.0830 1.9
100a -7.5121 118a 0.5976 1.37
100a -7.5121 121a 0.7280 4.31
100a -7.5121 122a 0.8441 3.67
103a -7.2301 121a 0.7280 1.14
103a -7.2301 122a 0.8441 11.04
103a -7.2301 124a 1.0360 3.06
103a -7.2301 125a 1.1710 2.28
103a -7.2301 126a 1.2322 20.99

158 singlet∆E (eV): 7.81Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 3.96
90a -10.6528 106a -2.0830 6.1
91a -10.5546 107a -1.7707 1.01
92a -10.3226 107a -1.7707 1.89
96a -9.4216 109a -0.9406 2.63
99a -7.8758 116a 0.3957 1.25
99a -7.8758 119a 0.6322 1.8
100a -7.5121 118a 0.5976 2.31
100a -7.5121 120a 0.7243 10.83
100a -7.5121 121a 0.7280 11.87

159 singlet∆E (eV): 7.81Osc. strength : 9.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 4.58
90a -10.6528 106a -2.0830 4.42
91a -10.5546 106a -2.0830 1.01
92a -10.3226 107a -1.7707 1.19
92a -10.3226 110a -0.8122 3.76
94a -9.5571 110a -0.8122 12.1
95a -9.4347 110a -0.8122 7.47
99a -7.8758 116a 0.3957 6.99
99a -7.8758 118a 0.5976 1.03
99a -7.8758 119a 0.6322 12.8

160 singlet∆E (eV): 7.82Osc. strength : 9.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 1.29
90a -10.6528 106a -2.0830 2.04
94a -9.5571 110a -0.8122 9.22
95a -9.4347 110a -0.8122 4.38
99a -7.8758 116a 0.3957 4.68
99a -7.8758 118a 0.5976 3.23
99a -7.8758 119a 0.6322 10.18
99a -7.8758 120a 0.7243 1.08
100a -7.5121 120a 0.7243 2.9
100a -7.5121 121a 0.7280 1.44

161 singlet∆E (eV): 7.82Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 119a 0.6322 1.99
100a -7.5121 118a 0.5976 3.58
100a -7.5121 121a 0.7280 16.07
100a -7.5121 122a 0.8441 26.17
100a -7.5121 123a 0.8600 6.61
100a -7.5121 124a 1.0360 8.65
101a -7.4004 123a 0.8600 4.22
103a -7.2301 126a 1.2322 1.8
103a -7.2301 127a 1.3239 2.41
104a -7.1457 127a 1.3239 4.99

162 singlet∆E (eV): 7.83Osc. strength : 5.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 21.41
90a -10.6528 106a -2.0830 1.71
94a -9.5571 110a -0.8122 7.47
95a -9.4347 110a -0.8122 3.42
99a -7.8758 118a 0.5976 15.83
99a -7.8758 121a 0.7280 2.19
102a -7.2738 125a 1.1710 4.32
102a -7.2738 126a 1.2322 3.39
102a -7.2738 127a 1.3239 3.57
104a -7.1457 128a 1.4085 7.31

163 singlet∆E (eV): 7.84Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 106a -2.0830 2.4
92a -10.3226 107a -1.7707 2.23
92a -10.3226 108a -1.6860 1.14
94a -9.5571 110a -0.8122 8.59
95a -9.4347 110a -0.8122 6.09
96a -9.4216 110a -0.8122 1.43
99a -7.8758 116a 0.3957 1.76
99a -7.8758 117a 0.4563 1.52
99a -7.8758 118a 0.5976 4.07
99a -7.8758 119a 0.6322 3.47

164 singlet∆E (eV): 7.84Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 2.54
92a -10.3226 107a -1.7707 1.36
93a -10.0665 108a -1.6860 1.67
94a -9.5571 109a -0.9406 1.36
94a -9.5571 110a -0.8122 8.1
95a -9.4347 110a -0.8122 9.04
96a -9.4216 110a -0.8122 3.57
98a -8.6656 112a -0.1814 2.57
99a -7.8758 116a 0.3957 1.63
99a -7.8758 118a 0.5976 32.83

165 singlet∆E (eV): 7.85Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 14.44
92a -10.3226 107a -1.7707 2.41
102a -7.2738 116a 0.3957 1.11
102a -7.2738 119a 0.6322 1.67
102a -7.2738 120a 0.7243 1.79
102a -7.2738 121a 0.7280 3.28
102a -7.2738 125a 1.1710 18.45
102a -7.2738 126a 1.2322 7.47
102a -7.2738 127a 1.3239 15.14
102a -7.2738 128a 1.4085 3.27

166 singlet∆E (eV): 7.87Osc. strength : 5.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 5.56
89a -10.7460 107a -1.7707 1.88
92a -10.3226 107a -1.7707 32.4
92a -10.3226 108a -1.6860 7.74
92a -10.3226 109a -0.9406 1.55
92a -10.3226 110a -0.8122 14.19
94a -9.5571 110a -0.8122 1.39
97a -8.8039 112a -0.1814 1.09
98a -8.6656 113a -0.0301 2.33
99a -7.8758 118a 0.5976 1.23

167 singlet∆E (eV): 7.88Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 106a -2.0830 1.18
90a -10.6528 108a -1.6860 1.04
92a -10.3226 107a -1.7707 9.18
92a -10.3226 109a -0.9406 1.03
97a -8.8039 112a -0.1814 9.81
97a -8.8039 113a -0.0301 1.63
98a -8.6656 111a -0.4690 1.52
98a -8.6656 112a -0.1814 1.4
98a -8.6656 113a -0.0301 34.03
98a -8.6656 115a 0.3423 1.41

168 singlet∆E (eV): 7.89Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 1.6
89a -10.7460 107a -1.7707 1.87
90a -10.6528 108a -1.6860 2.38
91a -10.5546 108a -1.6860 1.53
92a -10.3226 107a -1.7707 3.98
92a -10.3226 108a -1.6860 3.92
92a -10.3226 109a -0.9406 8.63
92a -10.3226 110a -0.8122 4.92
96a -9.4216 110a -0.8122 3.4
97a -8.8039 111a -0.4690 2.63

169 singlet∆E (eV): 7.90Osc. strength : 7.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 109a -0.9406 1.28
92a -10.3226 110a -0.8122 2.66
97a -8.8039 112a -0.1814 3.02
102a -7.2738 122a 0.8441 8.54
102a -7.2738 123a 0.8600 7.78
102a -7.2738 126a 1.2322 18.03
102a -7.2738 128a 1.4085 23.15
102a -7.2738 129a 1.5165 3.62
102a -7.2738 130a 1.6018 2.15
102a -7.2738 131a 1.6167 11.08

170 singlet∆E (eV): 7.91Osc. strength : 7.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 107a -1.7707 2.02
92a -10.3226 109a -0.9406 3.36
92a -10.3226 110a -0.8122 3.56
97a -8.8039 111a -0.4690 1.99
97a -8.8039 112a -0.1814 11.98
98a -8.6656 113a -0.0301 20.73
98a -8.6656 114a 0.0566 1.81
98a -8.6656 116a 0.3957 1.77
100a -7.5121 124a 1.0360 5.03
101a -7.4004 124a 1.0360 9.51

171 singlet∆E (eV): 7.91Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3226 107a -1.7707 8.96
92a -10.3226 109a -0.9406 7.5
92a -10.3226 110a -0.8122 8.97
96a -9.4216 110a -0.8122 1.92
97a -8.8039 112a -0.1814 5.95
100a -7.5121 124a 1.0360 5.48
101a -7.4004 124a 1.0360 15.4
102a -7.2738 126a 1.2322 1.55
104a -7.1457 125a 1.1710 2.67
104a -7.1457 126a 1.2322 3

172 singlet∆E (eV): 7.92Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 108a -1.6860 2.35
91a -10.5546 108a -1.6860 1.61
92a -10.3226 109a -0.9406 1.18
92a -10.3226 110a -0.8122 5.66
94a -9.5571 110a -0.8122 3.06
96a -9.4216 110a -0.8122 4.96
97a -8.8039 111a -0.4690 1.04
97a -8.8039 112a -0.1814 7.14
98a -8.6656 113a -0.0301 9
99a -7.8758 118a 0.5976 1.13

173 singlet∆E (eV): 7.93Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 110a -0.8122 2.99
96a -9.4216 110a -0.8122 11.82
100a -7.5121 126a 1.2322 1.57
103a -7.2301 122a 0.8441 1.19
103a -7.2301 123a 0.8600 2.28
103a -7.2301 125a 1.1710 10.76
103a -7.2301 127a 1.3239 3.07
103a -7.2301 128a 1.4085 6.35
103a -7.2301 129a 1.5165 29.09
103a -7.2301 130a 1.6018 2.73

174 singlet∆E (eV): 7.94Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 108a -1.6860 1.03
91a -10.5546 108a -1.6860 1.24
94a -9.5571 110a -0.8122 8.16
95a -9.4347 110a -0.8122 2.16
96a -9.4216 110a -0.8122 36.43
96a -9.4216 111a -0.4690 1.4
100a -7.5121 126a 1.2322 2.16
103a -7.2301 125a 1.1710 5.94
103a -7.2301 127a 1.3239 1.3
103a -7.2301 128a 1.4085 3.76

175 singlet∆E (eV): 7.95Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 110a -0.8122 2.28
96a -9.4216 110a -0.8122 4.8
100a -7.5121 125a 1.1710 3.26
100a -7.5121 126a 1.2322 6.51
100a -7.5121 127a 1.3239 1.6
101a -7.4004 124a 1.0360 1.1
101a -7.4004 126a 1.2322 7.21
102a -7.2738 118a 0.5976 1.28
102a -7.2738 124a 1.0360 14.92
102a -7.2738 125a 1.1710 2.77

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5571 110a -0.8122 1.6
96a -9.4216 110a -0.8122 2.34
100a -7.5121 122a 0.8441 3.37
100a -7.5121 124a 1.0360 4.79
100a -7.5121 125a 1.1710 6.23
100a -7.5121 126a 1.2322 20.75
100a -7.5121 127a 1.3239 1.89
101a -7.4004 125a 1.1710 6.18
101a -7.4004 126a 1.2322 9.17
101a -7.4004 127a 1.3239 1.02

177 singlet∆E (eV): 7.96Osc. strength : 5.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.4004 126a 1.2322 1.55
102a -7.2738 124a 1.0360 2.14
102a -7.2738 126a 1.2322 1.87
103a -7.2301 123a 0.8600 2.41
103a -7.2301 124a 1.0360 12.68
103a -7.2301 125a 1.1710 50.11
103a -7.2301 126a 1.2322 3.74
103a -7.2301 127a 1.3239 1.85
103a -7.2301 129a 1.5165 7.7
103a -7.2301 130a 1.6018 2.89

178 singlet∆E (eV): 7.97Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8039 112a -0.1814 5.38
97a -8.8039 113a -0.0301 6.39
97a -8.8039 114a 0.0566 5.47
98a -8.6656 114a 0.0566 2.97
100a -7.5121 125a 1.1710 1.2
100a -7.5121 126a 1.2322 1.7
101a -7.4004 125a 1.1710 17.56
101a -7.4004 126a 1.2322 11.31
101a -7.4004 127a 1.3239 9.49
101a -7.4004 128a 1.4085 1.38

179 singlet∆E (eV): 7.98Osc. strength : 3.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4347 111a -0.4690 1.2
98a -8.6656 113a -0.0301 4.29
98a -8.6656 114a 0.0566 7.16
98a -8.6656 115a 0.3423 1.82
99a -7.8758 115a 0.3423 3.15
99a -7.8758 118a 0.5976 3.94
99a -7.8758 119a 0.6322 4.07
99a -7.8758 121a 0.7280 15.32
99a -7.8758 122a 0.8441 18.66
99a -7.8758 123a 0.8600 2.53

180 singlet∆E (eV): 7.98Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 1.03
91a -10.5546 107a -1.7707 1.12
92a -10.3226 107a -1.7707 1.29
95a -9.4347 111a -0.4690 1.17
97a -8.8039 112a -0.1814 1.32
98a -8.6656 114a 0.0566 14.82
98a -8.6656 115a 0.3423 6.16
98a -8.6656 116a 0.3957 2.03
99a -7.8758 115a 0.3423 1.06
99a -7.8758 121a 0.7280 7.53

181 singlet∆E (eV): 7.99Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 2.71
89a -10.7460 107a -1.7707 4.42
90a -10.6528 108a -1.6860 1.8
91a -10.5546 107a -1.7707 2.83
91a -10.5546 108a -1.6860 3.8
92a -10.3226 107a -1.7707 1.69
92a -10.3226 108a -1.6860 1.83
92a -10.3226 110a -0.8122 2.69
98a -8.6656 114a 0.0566 4.71
100a -7.5121 120a 0.7243 1.51

182 singlet∆E (eV): 8.00Osc. strength : 5.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 107a -1.7707 1.44
91a -10.5546 107a -1.7707 1.9
92a -10.3226 107a -1.7707 1
95a -9.4347 111a -0.4690 2.41
97a -8.8039 113a -0.0301 13.4
97a -8.8039 114a 0.0566 7.72
98a -8.6656 113a -0.0301 1.72
98a -8.6656 114a 0.0566 5.48
98a -8.6656 115a 0.3423 2.25
98a -8.6656 116a 0.3957 2.28

183 singlet∆E (eV): 8.01Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.8758 121a 0.7280 2.34
99a -7.8758 122a 0.8441 2.21
99a -7.8758 123a 0.8600 1.42
100a -7.5121 125a 1.1710 3.38
101a -7.4004 126a 1.2322 1.83
101a -7.4004 128a 1.4085 1.06
102a -7.2738 122a 0.8441 4.19
102a -7.2738 125a 1.1710 31.14
102a -7.2738 126a 1.2322 1.15
102a -7.2738 127a 1.3239 26.49

184 singlet∆E (eV): 8.01Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 1.33
91a -10.5546 107a -1.7707 3.29
91a -10.5546 108a -1.6860 1.3
92a -10.3226 107a -1.7707 1.1
92a -10.3226 108a -1.6860 1.04
97a -8.8039 112a -0.1814 3.76
97a -8.8039 113a -0.0301 14.85
97a -8.8039 114a 0.0566 14.55
98a -8.6656 114a 0.0566 6.63
100a -7.5121 126a 1.2322 4.24

185 singlet∆E (eV): 8.03Osc. strength : 8.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 106a -2.0830 1.1
90a -10.6528 107a -1.7707 1.23
91a -10.5546 107a -1.7707 3.81
91a -10.5546 108a -1.6860 4.61
92a -10.3226 108a -1.6860 3.4
92a -10.3226 110a -0.8122 1.35
97a -8.8039 113a -0.0301 4.02
97a -8.8039 114a 0.0566 1.73
99a -7.8758 123a 0.8600 1.2
100a -7.5121 125a 1.1710 7.18

186 singlet∆E (eV): 8.04Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5546 108a -1.6860 5.02
91a -10.5546 109a -0.9406 1.71
92a -10.3226 108a -1.6860 2.54
92a -10.3226 110a -0.8122 1.21
96a -9.4216 111a -0.4690 3
99a -7.8758 121a 0.7280 1.79
103a -7.2301 123a 0.8600 1.04
103a -7.2301 124a 1.0360 2.66
103a -7.2301 126a 1.2322 1.37
103a -7.2301 128a 1.4085 6.09

187 singlet∆E (eV): 8.04Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.4216 111a -0.4690 2.44
97a -8.8039 113a -0.0301 4.08
98a -8.6656 114a 0.0566 1.55
99a -7.8758 121a 0.7280 1.24
99a -7.8758 123a 0.8600 4.11
99a -7.8758 124a 1.0360 4.06
100a -7.5121 125a 1.1710 21.07
101a -7.4004 125a 1.1710 13.53
101a -7.4004 126a 1.2322 2.28
101a -7.4004 130a 1.6018 1.47

188 singlet∆E (eV): 8.06Osc. strength : 6.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5546 107a -1.7707 8.87
95a -9.4347 111a -0.4690 7.65
96a -9.4216 110a -0.8122 1.71
96a -9.4216 111a -0.4690 34.02
96a -9.4216 113a -0.0301 3.36
98a -8.6656 114a 0.0566 1.24
102a -7.2738 127a 1.3239 1.05
102a -7.2738 129a 1.5165 1.03
103a -7.2301 126a 1.2322 5.06
103a -7.2301 127a 1.3239 4.31

189 singlet∆E (eV): 8.06Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6528 108a -1.6860 4.71
90a -10.6528 109a -0.9406 4.74
91a -10.5546 107a -1.7707 2.15
91a -10.5546 108a -1.6860 8.72
91a -10.5546 109a -0.9406 9.82
91a -10.5546 110a -0.8122 1.42
92a -10.3226 108a -1.6860 1.56
100a -7.5121 125a 1.1710 1.29
101a -7.4004 125a 1.1710 2.01
101a -7.4004 129a 1.5165 2.4

190 singlet∆E (eV): 8.07Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5546 107a -1.7707 1.05
96a -9.4216 111a -0.4690 9.04
96a -9.4216 113a -0.0301 1.03
99a -7.8758 121a 0.7280 2.91
99a -7.8758 123a 0.8600 10.63
99a -7.8758 124a 1.0360 1.2
100a -7.5121 125a 1.1710 3.6
101a -7.4004 125a 1.1710 5.19
101a -7.4004 126a 1.2322 2.94
101a -7.4004 127a 1.3239 1.37

191 singlet∆E (eV): 8.08Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 107a -1.7707 1.05
90a -10.6528 108a -1.6860 2.28
91a -10.5546 109a -0.9406 1.77
95a -9.4347 111a -0.4690 1.62
96a -9.4216 111a -0.4690 4.82
99a -7.8758 121a 0.7280 1.22
99a -7.8758 123a 0.8600 12.99
99a -7.8758 124a 1.0360 1.48
100a -7.5121 125a 1.1710 4.68
101a -7.4004 125a 1.1710 4.32

192 singlet∆E (eV): 8.08Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5546 107a -1.7707 1.05
100a -7.5121 126a 1.2322 2.69
101a -7.4004 128a 1.4085 3.09
102a -7.2738 127a 1.3239 1.65
102a -7.2738 128a 1.4085 2.34
102a -7.2738 129a 1.5165 15.54
102a -7.2738 131a 1.6167 1.83
102a -7.2738 132a 1.7037 1.4
103a -7.2301 126a 1.2322 22.8
103a -7.2301 127a 1.3239 10.9

193 singlet∆E (eV): 8.08Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.5151 105a -2.4567 3.85
89a -10.7460 107a -1.7707 2.84
90a -10.6528 108a -1.6860 4.84
90a -10.6528 109a -0.9406 1.97
91a -10.5546 107a -1.7707 3.2
91a -10.5546 108a -1.6860 3.52
91a -10.5546 109a -0.9406 4.37
96a -9.4216 111a -0.4690 2.39
97a -8.8039 114a 0.0566 1.53
98a -8.6656 114a 0.0566 4.9

194 singlet∆E (eV): 8.09Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.5151 105a -2.4567 1.27
89a -10.7460 106a -2.0830 1.07
90a -10.6528 108a -1.6860 2.95
90a -10.6528 109a -0.9406 2.36
91a -10.5546 107a -1.7707 5.12
91a -10.5546 108a -1.6860 1.86
91a -10.5546 109a -0.9406 4.42
96a -9.4216 111a -0.4690 1.07
97a -8.8039 113a -0.0301 4.79
98a -8.6656 114a 0.0566 1.26

195 singlet∆E (eV): 8.10Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 107a -1.7707 1.26
90a -10.6528 109a -0.9406 2.18
91a -10.5546 107a -1.7707 8.45
91a -10.5546 109a -0.9406 2.79
92a -10.3226 108a -1.6860 3.94
92a -10.3226 110a -0.8122 1.21
93a -10.0665 109a -0.9406 1.55
93a -10.0665 110a -0.8122 1.22
96a -9.4216 111a -0.4690 6.72
99a -7.8758 120a 0.7243 3.94

196 singlet∆E (eV): 8.12Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -11.7658 105a -2.4567 2.52
87a -11.7283 105a -2.4567 1.57
88a -11.5151 105a -2.4567 16.8
90a -10.6528 107a -1.7707 3.79
91a -10.5546 107a -1.7707 8.21
92a -10.3226 108a -1.6860 4.33
92a -10.3226 110a -0.8122 1.58
96a -9.4216 111a -0.4690 3.22
97a -8.8039 114a 0.0566 1.69
99a -7.8758 120a 0.7243 1.69

197 singlet∆E (eV): 8.12Osc. strength : 4.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.5151 105a -2.4567 27.2
90a -10.6528 107a -1.7707 1.19
90a -10.6528 108a -1.6860 2.52
91a -10.5546 107a -1.7707 5.57
92a -10.3226 108a -1.6860 1.57
93a -10.0665 109a -0.9406 1.68
97a -8.8039 114a 0.0566 1.14
100a -7.5121 126a 1.2322 1.5
100a -7.5121 127a 1.3239 1.35
100a -7.5121 128a 1.4085 10.52

198 singlet∆E (eV): 8.13Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 107a -1.7707 1.1
91a -10.5546 107a -1.7707 1.39
92a -10.3226 108a -1.6860 1.74
95a -9.4347 111a -0.4690 5.65
97a -8.8039 113a -0.0301 1.32
98a -8.6656 114a 0.0566 2.34
99a -7.8758 119a 0.6322 4.05
99a -7.8758 120a 0.7243 48.35
99a -7.8758 124a 1.0360 2.71
100a -7.5121 128a 1.4085 2.47

199 singlet∆E (eV): 8.13Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.5151 105a -2.4567 5.83
89a -10.7460 107a -1.7707 1.11
89a -10.7460 108a -1.6860 1.21
90a -10.6528 107a -1.7707 11.05
90a -10.6528 109a -0.9406 2.52
91a -10.5546 107a -1.7707 1.16
91a -10.5546 108a -1.6860 1.03
91a -10.5546 109a -0.9406 2.2
92a -10.3226 108a -1.6860 18.47
92a -10.3226 109a -0.9406 2.32

200 singlet∆E (eV): 8.14Osc. strength : 8.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.7460 107a -1.7707 5.26
90a -10.6528 110a -0.8122 1.55
91a -10.5546 107a -1.7707 7.6
91a -10.5546 108a -1.6860 3.58
91a -10.5546 110a -0.8122 1.18
92a -10.3226 108a -1.6860 6.05
92a -10.3226 110a -0.8122 2.94
94a -9.5571 113a -0.0301 1.32
95a -9.4347 111a -0.4690 13.65
97a -8.8039 113a -0.0301 1.74

Final results

Total Energy -2314.52457718 Eh
Final Single Point Energy -2314.45120285
CPCM Dielectric -0.37124168 Eh
Nuclear Repulsion 2945.9919944 Eh

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