GENERAL INFO

Title: /Principal_dataset/3k 3k-f-cation_dmso__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328672
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H14N6O3S2
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 C21 1.647535
S2 C19 1.647844
H3 C11 1.078516
N4 H26 1.025143
N4 C22 1.441374
N4 H38 1.028628
N4 H27 1.064016
N5 H29 1.027301
N5 H37 1.027239
N5 C16 1.438933
N5 H28 1.070521
O6 C25 1.230089
O7 C15 1.230925
C8 C14 1.508708
C8 H30 1.094509
C8 C12 1.493019
C8 C24 1.502970
C9 C10 1.427832
C9 H31 1.079073
C9 C11 1.350752
C10 H32 1.079053
C10 C12 1.352885
C11 O13 1.358203
C12 O13 1.356528
C14 C15 1.446847
C14 C16 1.347911
C15 N17 1.368683
C16 N18 1.350439
N17 C19 1.360055
N17 H36 1.014783
N18 C19 1.361677
N18 H35 1.015836
N20 C22 1.348856
N20 C21 1.363308
N20 H34 1.015753
C21 N23 1.359583
C22 C24 1.349764
N23 C25 1.370876
N23 H33 1.014736
C24 C25 1.445129

Solvation input

CPCM Dielectric -0.36578639Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1852.86715064 Eh
Nuclear Repulsion 2463.85414985 Eh
Electronic Energy -4316.72130049 Eh
One Electron Energy -7387.40365484 Eh
Two Electron Energy 3070.68235435 Eh
Potential Energy -3698.73481201 Eh
Kinetic Energy 1845.86766138 Eh
Virial Ratio 2.00379198

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.70025 -3.78294 0.91731
y -0.77769 -0.76296 -1.54065
z 9.34705 -7.38736 1.95969
μ [Debye] 6.75154

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 -68.092578 0.00 0 0.0000
1 singlet -67.958632 3.64 29398 340.166 7.44E-03 -2.61E-01 1.16E-01 -3.27E-02 2.88E-01
2 singlet -67.957247 3.68 29702 336.684 2.40E-05 -6.32E-03 1.37E-02 -5.96E-03 1.64E-02
3 singlet -67.956884 3.69 29781 335.784 6.46E-03 -2.24E-01 1.15E-01 -8.72E-02 2.67E-01
4 singlet -67.948924 3.91 31528 317.177 1.11E-02 -2.70E-01 2.05E-01 -1.56E-02 3.40E-01
5 singlet -67.945371 4.01 32308 309.523 2.63E-01 -1.27 8.30E-01 6.13E-01 1.63
6 singlet -67.940030 4.15 33480 298.686 1.39E-02 1.19E-01 -6.09E-02 3.45E-01 3.70E-01
7 singlet -67.939287 4.17 33643 297.238 5.17E-04 1.35E-02 5.80E-04 6.98E-02 7.12E-02
8 singlet -67.939202 4.17 33662 297.072 6.18E-04 6.89E-02 2.20E-03 3.59E-02 7.77E-02
9 singlet -67.931799 4.37 35287 283.394 7.04E-03 -1.01E-01 2.69E-02 -2.33E-01 2.56E-01
10 singlet -67.928709 4.46 35965 278.051 5.23E-02 6.87E-01 -7.00E-03 7.46E-02 6.91E-01
11 singlet -67.927993 4.48 36122 276.840 9.39E-03 -2.64E-01 5.34E-02 1.13E-01 2.92E-01
12 singlet -67.927876 4.48 36148 276.644 4.31E-02 5.73E-01 -6.67E-02 -2.45E-01 6.27E-01
13 singlet -67.927295 4.50 36275 275.671 6.99E-03 -2.14E-01 1.39E-04 1.31E-01 2.51E-01
14 singlet -67.924087 4.58 36979 270.423 9.43E-02 8.71E-01 -1.59E-01 2.33E-01 9.16E-01
15 singlet -67.915596 4.82 38843 257.450 5.85E-01 -1.98 4.10E-01 9.33E-01 2.22
16 singlet -67.908757 5.00 40344 247.871 1.34E-01 4.53E-01 -1.52E-01 9.33E-01 1.04
17 singlet -67.907448 5.04 40631 246.118 7.94E-04 -3.79E-02 -2.40E-02 6.65E-02 8.02E-02
18 singlet -67.905604 5.09 41036 243.691 1.19E-02 -1.88E-01 2.63E-02 -2.43E-01 3.09E-01
19 singlet -67.904271 5.12 41329 241.966 3.23E-01 -1.72E-01 3.61E-02 1.59 1.60
20 singlet -67.902514 5.17 41714 239.730 3.09E-01 -1.45 5.48E-01 -1.43E-01 1.56
21 singlet -67.898580 5.28 42577 234.868 3.44E-03 1.58E-01 2.17E-02 3.04E-02 1.63E-01
22 singlet -67.890696 5.49 44308 225.695 8.27E-03 -1.18E-01 -2.16E-01 2.62E-02 2.47E-01
23 singlet -67.889893 5.52 44484 224.802 1.21E-03 -3.66E-02 -8.13E-02 -3.18E-02 9.47E-02
24 singlet -67.888105 5.56 44877 222.835 1.19E-03 2.07E-02 5.91E-02 -6.97E-02 9.38E-02
25 singlet -67.886064 5.62 45325 220.633 2.18E-02 -1.07E-01 -1.59E-01 -3.48E-01 3.98E-01
26 singlet -67.885117 5.65 45532 219.627 1.18E-03 -3.75E-02 1.89E-02 8.24E-02 9.25E-02
27 singlet -67.884592 5.66 45648 219.072 1.63E-02 1.62E-02 2.28E-01 2.56E-01 3.43E-01
28 singlet -67.879527 5.80 46759 213.864 2.02E-02 -1.19E-01 4.72E-02 -3.55E-01 3.77E-01
29 singlet -67.875809 5.90 47575 210.195 1.08E-02 -1.07E-01 2.51E-01 5.51E-03 2.73E-01
30 singlet -67.875588 5.90 47624 209.981 1.81E-02 3.18E-01 -6.47E-02 -1.41E-01 3.54E-01
31 singlet -67.874767 5.93 47804 209.190 3.35E-02 -2.03E-01 -4.13E-01 -1.38E-01 4.80E-01
32 singlet -67.874369 5.94 47891 208.809 6.31E-02 2.72E-01 5.81E-01 -1.47E-01 6.58E-01
33 singlet -67.871298 6.02 48565 205.911 4.57E-02 1.39E-01 5.36E-02 5.36E-01 5.56E-01
34 singlet -67.869464 6.07 48968 204.218 2.89E-02 2.01E-01 -3.90E-01 -2.79E-02 4.40E-01
35 singlet -67.869061 6.08 49056 203.850 2.95E-02 4.07E-02 2.45E-01 3.69E-01 4.45E-01
36 singlet -67.867899 6.11 49311 202.796 7.11E-02 -1.92E-01 -2.88E-01 -5.95E-01 6.89E-01
37 singlet -67.866758 6.14 49562 201.771 3.04E-02 -3.35E-01 2.87E-01 8.29E-02 4.49E-01
38 singlet -67.865652 6.17 49804 200.788 3.57E-02 2.80E-01 -2.88E-01 -2.73E-01 4.86E-01
39 singlet -67.865203 6.19 49903 200.391 2.11E-02 -1.31E-01 2.01E-01 2.85E-01 3.73E-01
40 singlet -67.863543 6.23 50267 198.938 7.01E-02 -1.44E-01 -1.32E-01 -6.48E-01 6.77E-01
41 singlet -67.860767 6.31 50877 196.556 5.48E-02 1.18E-01 -5.04E-01 -2.94E-01 5.95E-01
42 singlet -67.860038 6.33 51037 195.940 8.76E-03 -2.04E-01 6.17E-02 1.04E-01 2.37E-01
43 singlet -67.859379 6.35 51181 195.386 1.34E-01 -3.10E-01 8.74E-01 2.29E-02 9.28E-01
44 singlet -67.858949 6.36 51276 195.027 3.76E-02 -7.40E-02 3.61E-01 3.24E-01 4.91E-01
45 singlet -67.858318 6.37 51414 194.502 4.02E-03 1.01E-01 -9.31E-02 -8.25E-02 1.60E-01
46 singlet -67.857615 6.39 51568 193.919 8.74E-03 1.50E-01 1.80E-01 2.48E-02 2.36E-01
47 singlet -67.856457 6.43 51822 192.969 1.62E-02 1.09E-01 -3.01E-01 -1.43E-02 3.21E-01
48 singlet -67.856153 6.43 51889 192.720 3.13E-02 -1.53E-01 -3.45E-01 -2.35E-01 4.45E-01
49 singlet -67.856078 6.44 51906 192.659 1.24E-02 2.65E-01 -7.14E-02 5.71E-02 2.80E-01
50 singlet -67.855458 6.45 52042 192.156 3.36E-02 -2.62E-02 -1.58E-01 -4.32E-01 4.61E-01
51 singlet -67.854125 6.49 52334 191.081 2.36E-03 -8.26E-02 3.82E-02 -8.12E-02 1.22E-01
52 singlet -67.853798 6.50 52406 190.820 7.62E-02 8.04E-03 6.88E-01 6.86E-02 6.91E-01
53 singlet -67.853176 6.51 52543 190.324 6.42E-02 9.42E-02 -4.92E-01 -3.88E-01 6.34E-01
54 singlet -67.852632 6.53 52662 189.893 2.68E-02 5.89E-03 -2.33E-01 3.36E-01 4.09E-01
55 singlet -67.852112 6.54 52776 189.481 1.14E-01 1.22E-01 -6.16E-01 -5.63E-01 8.44E-01
56 singlet -67.851778 6.55 52849 189.219 1.13E-01 2.20E-01 -8.02E-01 -1.29E-01 8.42E-01
57 singlet -67.849284 6.62 53397 187.279 8.54E-02 -1.80E-01 6.31E-01 3.09E-01 7.25E-01
58 singlet -67.848977 6.63 53464 187.043 6.87E-02 -1.60E-01 6.22E-01 9.66E-02 6.50E-01
59 singlet -67.848182 6.65 53639 186.435 4.09E-02 -1.45E-01 4.64E-01 1.18E-01 5.01E-01
60 singlet -67.846729 6.69 53958 185.333 1.81E-02 2.65E-01 -2.94E-02 -1.97E-01 3.32E-01
61 singlet -67.845676 6.72 54189 184.542 1.73E-03 5.05E-02 8.71E-02 -1.94E-02 1.02E-01
62 singlet -67.845289 6.73 54274 184.254 4.72E-04 4.99E-02 1.74E-02 -8.09E-03 5.34E-02
63 singlet -67.844936 6.74 54351 183.991 3.68E-03 -8.70E-02 7.23E-02 9.75E-02 1.49E-01
64 singlet -67.844594 6.75 54426 183.737 2.10E-02 -9.75E-02 3.06E-01 -1.55E-01 3.57E-01
65 singlet -67.843015 6.79 54773 182.575 1.68E-02 1.37E-01 -1.92E-02 2.86E-01 3.18E-01
66 singlet -67.841974 6.82 55001 181.816 4.97E-04 -4.32E-02 -1.71E-03 3.32E-02 5.45E-02
67 singlet -67.841720 6.83 55057 181.633 5.08E-03 -2.06E-03 1.63E-01 6.17E-02 1.74E-01
68 singlet -67.841419 6.83 55123 181.415 1.81E-03 4.50E-02 -5.74E-02 7.41E-02 1.04E-01
69 singlet -67.840546 6.86 55315 180.786 1.34E-02 -2.61E-01 6.83E-02 8.30E-02 2.83E-01
70 singlet -67.839755 6.88 55488 180.221 2.35E-03 -6.87E-02 9.05E-02 -3.24E-02 1.18E-01
71 singlet -67.839124 6.90 55627 179.772 7.83E-03 1.12E-01 -8.20E-02 1.64E-01 2.15E-01
72 singlet -67.837927 6.93 55889 178.927 1.17E-02 1.06E-01 -2.09E-01 -1.17E-01 2.63E-01
73 singlet -67.834758 7.02 56585 176.728 3.27E-04 3.39E-02 -1.76E-02 2.10E-02 4.35E-02
74 singlet -67.834709 7.02 56596 176.694 1.08E-03 -7.69E-02 -1.17E-03 1.95E-02 7.94E-02
75 singlet -67.834077 7.03 56734 176.262 5.23E-03 -1.66E-02 3.26E-02 1.70E-01 1.74E-01
76 singlet -67.833791 7.04 56797 176.068 1.49E-02 2.17E-01 -1.98E-01 -7.83E-03 2.94E-01
77 singlet -67.832471 7.08 57087 175.174 4.44E-03 3.46E-02 -7.93E-02 -1.34E-01 1.60E-01
78 singlet -67.832340 7.08 57116 175.085 1.10E-03 4.65E-02 6.06E-02 2.29E-02 7.98E-02
79 singlet -67.831633 7.10 57271 174.611 3.71E-03 -1.46E-01 -2.49E-03 3.69E-04 1.46E-01
80 singlet -67.831206 7.11 57364 174.326 7.60E-03 4.56E-02 -1.81E-01 -9.20E-02 2.08E-01
81 singlet -67.831104 7.11 57387 174.258 9.58E-04 6.27E-02 3.92E-02 -4.34E-03 7.41E-02
82 singlet -67.830205 7.14 57584 173.661 6.02E-03 1.55E-01 1.01E-01 2.99E-04 1.85E-01
83 singlet -67.829661 7.15 57703 173.302 1.19E-03 4.44E-03 7.47E-02 -3.48E-02 8.25E-02
84 singlet -67.827488 7.21 58180 171.881 6.14E-03 1.72E-01 -2.97E-02 6.50E-02 1.86E-01
85 singlet -67.827286 7.22 58225 171.750 1.51E-03 -7.70E-02 -2.03E-02 -4.71E-02 9.25E-02
86 singlet -67.826664 7.24 58361 171.348 2.24E-02 9.19E-02 -1.52E-02 3.43E-01 3.55E-01
87 singlet -67.826294 7.25 58442 171.111 1.26E-03 8.34E-02 6.96E-03 -1.12E-02 8.45E-02
88 singlet -67.826152 7.25 58474 171.019 2.32E-02 -1.95E-02 -2.76E-01 2.32E-01 3.61E-01
89 singlet -67.826080 7.25 58489 170.973 6.28E-03 7.71E-02 -1.66E-01 4.21E-02 1.88E-01
90 singlet -67.825335 7.27 58653 170.496 1.01E-02 8.35E-02 4.03E-02 -2.20E-01 2.38E-01
91 singlet -67.825105 7.28 58703 170.350 1.22E-03 4.05E-02 7.20E-02 4.49E-03 8.27E-02
92 singlet -67.824770 7.29 58777 170.136 8.36E-03 2.07E-01 -5.35E-02 -2.81E-02 2.16E-01
93 singlet -67.824588 7.29 58817 170.021 4.22E-03 4.66E-02 1.16E-01 8.94E-02 1.53E-01
94 singlet -67.823590 7.32 59036 169.390 5.26E-03 1.68E-01 1.63E-02 -2.79E-02 1.71E-01
95 singlet -67.823397 7.32 59078 169.269 3.17E-03 -6.23E-02 -5.53E-02 1.03E-01 1.32E-01
96 singlet -67.822746 7.34 59221 168.860 2.78E-03 -1.01E-01 -2.63E-02 6.72E-02 1.24E-01
97 singlet -67.821400 7.38 59517 168.022 1.55E-02 -2.25E-01 1.53E-01 1.06E-01 2.93E-01
98 singlet -67.821113 7.39 59579 167.845 3.07E-03 5.56E-02 8.11E-02 -8.55E-02 1.30E-01
99 singlet -67.820147 7.41 59792 167.249 1.22E-01 1.83E-01 7.85E-01 1.59E-01 8.22E-01
100 singlet -67.819386 7.43 59959 166.784 1.65E-02 5.70E-02 2.81E-01 -9.12E-02 3.01E-01
101 singlet -67.819011 7.44 60041 166.555 2.72E-03 1.19E-01 2.37E-02 3.60E-04 1.22E-01
102 singlet -67.818538 7.46 60145 166.268 1.06E-02 -1.78E-01 1.05E-01 -1.22E-01 2.41E-01
103 singlet -67.817155 7.49 60448 165.432 5.41E-03 1.41E-01 -8.76E-02 -4.37E-02 1.71E-01
104 singlet -67.816655 7.51 60558 165.133 1.16E-03 -6.50E-02 3.56E-02 -2.90E-02 7.96E-02
105 singlet -67.816143 7.52 60670 164.827 8.47E-03 -1.48E-01 1.46E-01 4.77E-02 2.14E-01
106 singlet -67.815331 7.54 60848 164.344 1.95E-02 -2.63E-01 -1.39E-01 -1.29E-01 3.25E-01
107 singlet -67.814988 7.55 60924 164.141 1.66E-03 -5.23E-03 -1.46E-02 -9.35E-02 9.48E-02
108 singlet -67.814712 7.56 60984 163.978 1.76E-03 -7.10E-02 5.56E-02 3.72E-02 9.76E-02
109 singlet -67.814231 7.57 61090 163.695 1.60E-03 -1.57E-02 -7.61E-02 -5.09E-02 9.29E-02
110 singlet -67.813498 7.59 61251 163.265 1.02E-02 -2.22E-01 5.19E-02 -5.63E-02 2.35E-01
111 singlet -67.813071 7.61 61345 163.015 2.47E-03 -1.05E-01 3.79E-02 -2.49E-02 1.15E-01
112 singlet -67.812596 7.62 61449 162.739 8.58E-03 2.12E-01 1.40E-02 2.72E-02 2.14E-01
113 singlet -67.812521 7.62 61465 162.695 3.30E-04 4.66E-03 3.80E-02 1.72E-02 4.20E-02
114 singlet -67.811824 7.64 61618 162.291 2.89E-03 -1.15E-01 2.60E-02 3.73E-02 1.24E-01
115 singlet -67.811501 7.65 61689 162.105 2.80E-02 -3.13E-01 8.26E-02 -2.10E-01 3.86E-01
116 singlet -67.811289 7.65 61736 161.982 3.17E-02 -3.60E-02 -4.07E-02 -4.08E-01 4.11E-01
117 singlet -67.811050 7.66 61788 161.845 6.69E-03 -6.95E-02 -6.29E-02 1.64E-01 1.88E-01
118 singlet -67.810909 7.66 61819 161.764 3.69E-03 1.04E-01 -3.71E-02 8.54E-02 1.40E-01
119 singlet -67.810889 7.67 61824 161.752 1.24E-02 2.49E-01 -4.69E-02 -4.25E-02 2.57E-01
120 singlet -67.810318 7.68 61949 161.425 6.06E-03 -2.87E-02 7.66E-02 -1.59E-01 1.79E-01
121 singlet -67.810075 7.69 62002 161.287 4.02E-03 8.47E-02 -4.87E-02 -1.08E-01 1.46E-01
122 singlet -67.809733 7.70 62077 161.092 9.04E-03 1.13E-01 2.04E-02 -1.86E-01 2.19E-01
123 singlet -67.808739 7.72 62295 160.528 4.94E-03 1.40E-02 -1.21E-01 1.05E-01 1.61E-01
124 singlet -67.808293 7.74 62393 160.275 4.68E-02 4.50E-01 1.00E-02 -2.10E-01 4.97E-01
125 singlet -67.808199 7.74 62414 160.223 7.83E-03 1.66E-01 -6.62E-02 -9.58E-02 2.03E-01
126 singlet -67.807857 7.75 62489 160.030 4.43E-03 -3.51E-02 -1.43E-01 -3.89E-02 1.52E-01
127 singlet -67.807072 7.77 62661 159.590 5.01E-02 -4.48E-01 -1.97E-01 1.53E-01 5.13E-01
128 singlet -67.806399 7.79 62809 159.215 6.45E-03 -1.79E-01 -1.70E-02 -3.58E-02 1.83E-01
129 singlet -67.806043 7.80 62887 159.017 6.19E-02 4.64E-01 3.22E-01 6.70E-02 5.69E-01
130 singlet -67.805410 7.81 63026 158.666 1.59E-02 -1.98E-01 -8.22E-02 1.91E-01 2.88E-01
131 singlet -67.804919 7.83 63134 158.396 1.37E-01 8.24E-01 1.67E-01 8.84E-02 8.45E-01
132 singlet -67.804426 7.84 63242 158.125 1.08E-02 1.43E-01 1.89E-01 4.76E-03 2.37E-01
133 singlet -67.804375 7.84 63253 158.097 2.03E-03 -4.90E-02 5.77E-02 -6.97E-02 1.02E-01
134 singlet -67.804013 7.85 63333 157.898 1.53E-02 -1.86E-01 -2.11E-01 -1.52E-02 2.82E-01
135 singlet -67.803209 7.87 63509 157.460 7.57E-03 3.66E-03 -2.46E-02 -1.96E-01 1.98E-01
136 singlet -67.803082 7.88 63537 157.390 2.56E-02 -1.95E-01 1.29E-01 -2.79E-01 3.64E-01
137 singlet -67.802623 7.89 63638 157.141 2.39E-02 -1.84E-02 2.96E-01 1.87E-01 3.51E-01
138 singlet -67.802386 7.90 63690 157.013 1.51E-02 3.78E-02 9.74E-02 2.59E-01 2.79E-01
139 singlet -67.801557 7.92 63872 156.566 2.94E-03 5.77E-02 -4.70E-02 9.80E-02 1.23E-01
140 singlet -67.801470 7.92 63891 156.519 1.82E-03 7.01E-02 -5.64E-02 -3.57E-02 9.69E-02
141 singlet -67.801204 7.93 63949 156.376 1.64E-02 1.45E-01 -2.46E-01 5.53E-02 2.91E-01
142 singlet -67.800465 7.95 64111 155.981 1.37E-02 2.55E-01 1.41E-02 7.32E-02 2.65E-01
143 singlet -67.799756 7.97 64267 155.603 2.19E-02 1.34E-01 2.27E-01 2.05E-01 3.35E-01
144 singlet -67.799663 7.97 64287 155.553 1.13E-02 -3.15E-03 2.40E-01 1.42E-02 2.40E-01
145 singlet -67.799177 7.98 64394 155.296 3.03E-02 -3.36E-01 -2.40E-02 -2.02E-01 3.93E-01
146 singlet -67.798925 7.99 64449 155.162 1.81E-01 6.43E-01 -6.92E-01 -1.76E-01 9.61E-01
147 singlet -67.798832 7.99 64470 155.114 5.32E-03 7.44E-02 1.35E-01 5.78E-02 1.64E-01
148 singlet -67.798569 8.00 64527 154.974 3.13E-02 1.60E-02 -3.39E-01 -2.11E-01 4.00E-01
149 singlet -67.797785 8.02 64699 154.563 4.07E-02 -1.60E-01 4.02E-01 1.40E-01 4.55E-01
150 singlet -67.797319 8.03 64802 154.319 2.94E-02 3.34E-01 1.68E-01 -9.51E-02 3.86E-01
151 singlet -67.796885 8.05 64897 154.092 3.54E-02 3.75E-01 -1.93E-01 -4.14E-02 4.23E-01
152 singlet -67.796631 8.05 64953 153.960 4.73E-03 -1.74E-02 1.49E-01 3.85E-02 1.54E-01
153 singlet -67.796238 8.06 65039 153.755 4.82E-02 -2.23E-01 -4.21E-01 -1.29E-01 4.94E-01
154 singlet -67.795709 8.08 65155 153.482 1.83E-03 3.87E-02 -2.98E-02 8.29E-02 9.63E-02
155 singlet -67.795417 8.09 65219 153.331 1.43E-02 -1.94E-01 8.98E-03 1.86E-01 2.69E-01
156 singlet -67.795338 8.09 65237 153.290 9.06E-02 -3.42E-01 4.41E-01 3.81E-01 6.76E-01
157 singlet -67.794957 8.10 65320 153.094 1.40E-02 -1.99E-01 -1.36E-01 -1.12E-01 2.66E-01
158 singlet -67.794308 8.12 65463 152.760 2.65E-02 1.74E-01 -3.05E-01 -1.00E-01 3.65E-01
159 singlet -67.793932 8.13 65545 152.568 4.02E-02 3.34E-01 2.24E-01 2.00E-01 4.49E-01
160 singlet -67.793526 8.14 65634 152.361 8.91E-02 -6.13E-01 2.35E-01 1.23E-01 6.68E-01
161 singlet -67.792814 8.16 65791 151.999 1.56E-02 -2.53E-01 1.18E-01 1.17E-02 2.80E-01
162 singlet -67.792639 8.16 65829 151.911 2.56E-02 -1.69E-01 3.15E-01 5.13E-03 3.57E-01
163 singlet -67.792346 8.17 65893 151.762 2.85E-02 2.20E-01 -3.06E-01 -1.22E-02 3.77E-01
164 singlet -67.792224 8.17 65920 151.701 2.54E-02 -1.30E-01 -3.31E-01 6.91E-03 3.56E-01
165 singlet -67.792072 8.18 65953 151.624 6.44E-03 -1.11E-01 -1.38E-01 -2.15E-02 1.79E-01
166 singlet -67.791769 8.19 66020 151.471 1.53E-02 -2.63E-01 2.41E-03 8.57E-02 2.76E-01
167 singlet -67.791463 8.19 66087 151.318 1.51E-02 -8.01E-02 2.44E-02 2.61E-01 2.74E-01
168 singlet -67.791160 8.20 66153 151.166 6.12E-04 -7.00E-03 -2.59E-02 4.81E-02 5.52E-02
169 singlet -67.790912 8.21 66208 151.041 5.29E-03 4.76E-03 -4.39E-02 -1.56E-01 1.62E-01
170 singlet -67.790672 8.22 66261 150.921 1.43E-02 2.40E-01 1.12E-01 1.99E-02 2.66E-01
171 singlet -67.790412 8.22 66318 150.791 1.18E-02 -1.34E-01 1.78E-01 -9.41E-02 2.42E-01
172 singlet -67.790178 8.23 66369 150.674 7.90E-03 7.02E-03 1.59E-01 -1.17E-01 1.98E-01
173 singlet -67.790071 8.23 66392 150.621 1.11E-03 -2.27E-02 5.56E-02 4.38E-02 7.44E-02
174 singlet -67.789845 8.24 66442 150.509 7.08E-02 8.10E-02 -2.30E-01 -5.39E-01 5.92E-01
175 singlet -67.788975 8.26 66633 150.077 7.13E-02 -3.98E-01 4.39E-01 -7.81E-03 5.93E-01
176 singlet -67.788785 8.27 66675 149.984 1.26E-02 9.96E-02 2.19E-01 -6.39E-02 2.49E-01
177 singlet -67.788621 8.27 66711 149.902 4.87E-03 9.74E-02 9.36E-02 -7.59E-02 1.55E-01
178 singlet -67.788239 8.28 66794 149.715 9.59E-03 1.02E-01 1.75E-01 7.65E-02 2.17E-01
179 singlet -67.787568 8.30 66942 149.385 4.99E-04 -2.18E-02 -3.68E-02 2.49E-02 4.95E-02
180 singlet -67.787373 8.30 66985 149.289 5.92E-02 4.85E-01 -2.07E-01 -1.12E-01 5.39E-01
181 singlet -67.786767 8.32 67118 148.994 2.86E-02 1.19E-01 3.51E-01 5.41E-02 3.74E-01
182 singlet -67.786400 8.33 67198 148.815 1.41E-02 -9.68E-02 2.39E-01 -4.95E-02 2.62E-01
183 singlet -67.785730 8.35 67345 148.490 3.58E-02 -1.16E-01 3.93E-01 8.20E-02 4.18E-01
184 singlet -67.785304 8.36 67439 148.284 5.58E-02 4.51E-01 -2.36E-01 -1.11E-01 5.22E-01
185 singlet -67.785084 8.37 67487 148.178 1.87E-02 8.81E-02 -2.87E-01 -3.48E-02 3.02E-01
186 singlet -67.784976 8.37 67511 148.126 5.61E-02 -6.11E-02 -5.00E-01 -1.39E-01 5.23E-01
187 singlet -67.784494 8.38 67617 147.894 2.54E-02 4.10E-02 2.93E-01 1.90E-01 3.51E-01
188 singlet -67.783740 8.40 67782 147.533 1.27E-02 -2.32E-01 2.60E-03 -8.89E-02 2.49E-01
189 singlet -67.783515 8.41 67831 147.426 3.43E-02 -3.47E-01 -4.13E-02 2.10E-01 4.08E-01
190 singlet -67.783157 8.42 67910 147.256 8.71E-03 3.29E-02 1.97E-01 4.80E-02 2.05E-01
191 singlet -67.783058 8.42 67932 147.209 2.39E-02 -2.30E-01 -4.88E-02 -2.45E-01 3.40E-01
192 singlet -67.782322 8.44 68093 146.859 5.87E-03 8.25E-02 -8.47E-02 -1.19E-01 1.68E-01
193 singlet -67.781748 8.46 68219 146.588 6.20E-03 1.29E-01 3.68E-02 -1.08E-01 1.73E-01
194 singlet -67.781504 8.46 68273 146.473 5.95E-03 1.39E-01 -8.59E-02 -4.39E-02 1.69E-01
195 singlet -67.781275 8.47 68323 146.365 6.66E-03 4.32E-03 -1.69E-01 -5.79E-02 1.79E-01
196 singlet -67.781181 8.47 68344 146.321 6.69E-04 3.95E-02 4.29E-04 -4.07E-02 5.67E-02
197 singlet -67.781055 8.48 68371 146.262 8.95E-03 -6.14E-02 -9.71E-02 1.72E-01 2.07E-01
198 singlet -67.780634 8.49 68464 146.065 6.25E-03 1.64E-01 -2.86E-02 -4.68E-02 1.73E-01
199 singlet -67.779917 8.51 68621 145.730 1.62E-03 -5.54E-02 6.85E-02 -4.61E-03 8.82E-02
200 singlet -67.779790 8.51 68649 145.670 2.28E-02 3.14E-01 -4.37E-02 -9.18E-02 3.30E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.64Osc. strength : 7.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 94a -2.4225 12.07
90a -7.2406 95a -2.1443 4.79
90a -7.2406 96a -1.7442 5.37
90a -7.2406 97a -1.6725 4.24
91a -7.2216 94a -2.4225 5.93
91a -7.2216 96a -1.7442 1.38
93a -6.9237 94a -2.4225 64.02

2 singlet∆E (eV): 3.68Osc. strength : 2.40E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 94a -2.4225 23.27
90a -7.2406 96a -1.7442 5.37
91a -7.2216 94a -2.4225 31.76
91a -7.2216 95a -2.1443 11.46
91a -7.2216 96a -1.7442 2.01
91a -7.2216 97a -1.6725 23.29

3 singlet∆E (eV): 3.69Osc. strength : 6.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 94a -2.4225 19.67
90a -7.2406 95a -2.1443 6.6
90a -7.2406 96a -1.7442 8.29
90a -7.2406 97a -1.6725 7.86
91a -7.2216 94a -2.4225 18.43
91a -7.2216 96a -1.7442 2.99
93a -6.9237 94a -2.4225 32.62

4 singlet∆E (eV): 3.91Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9237 95a -2.1443 96.12

5 singlet∆E (eV): 4.01Osc. strength : 2.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 95a -2.1443 6.73
92a -7.1874 94a -2.4225 85.09
92a -7.1874 96a -1.7442 2.26
93a -6.9237 95a -2.1443 1.1

6 singlet∆E (eV): 4.15Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 94a -2.4225 35.58
89a -7.4331 96a -1.7442 4.13
92a -7.1874 95a -2.1443 52.06
92a -7.1874 97a -1.6725 2.47

7 singlet∆E (eV): 4.17Osc. strength : 5.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 95a -2.1443 9.65
90a -7.2406 96a -1.7442 4.02
90a -7.2406 97a -1.6725 9.91
91a -7.2216 94a -2.4225 11.91
91a -7.2216 95a -2.1443 14.48
91a -7.2216 96a -1.7442 21.39
91a -7.2216 97a -1.6725 25.24

8 singlet∆E (eV): 4.17Osc. strength : 6.18E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 94a -2.4225 15.26
90a -7.2406 95a -2.1443 8.16
90a -7.2406 96a -1.7442 44.05
90a -7.2406 97a -1.6725 3.54
91a -7.2216 95a -2.1443 12.79
91a -7.2216 97a -1.6725 13.32
93a -6.9237 96a -1.7442 1.01

9 singlet∆E (eV): 4.37Osc. strength : 7.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 94a -2.4225 54.28
92a -7.1874 95a -2.1443 41.66

10 singlet∆E (eV): 4.46Osc. strength : 5.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 95a -2.1443 22.77
90a -7.2406 96a -1.7442 1.25
92a -7.1874 94a -2.4225 2.1
93a -6.9237 94a -2.4225 1.05
93a -6.9237 96a -1.7442 67.94

11 singlet∆E (eV): 4.48Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 95a -2.1443 3.46
90a -7.2406 94a -2.4225 7.67
91a -7.2216 94a -2.4225 21.16
91a -7.2216 95a -2.1443 56.51
91a -7.2216 96a -1.7442 1.87
91a -7.2216 97a -1.6725 4.67
92a -7.1874 94a -2.4225 1.63

12 singlet∆E (eV): 4.48Osc. strength : 4.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 95a -2.1443 41.5
90a -7.2406 94a -2.4225 1.52
90a -7.2406 95a -2.1443 16.75
91a -7.2216 94a -2.4225 5.61
91a -7.2216 95a -2.1443 1.53
92a -7.1874 94a -2.4225 4.08
92a -7.1874 96a -1.7442 3.58
93a -6.9237 96a -1.7442 20.13
93a -6.9237 97a -1.6725 2.69

13 singlet∆E (eV): 4.50Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 95a -2.1443 12.96
90a -7.2406 94a -2.4225 18.5
90a -7.2406 95a -2.1443 52.87
90a -7.2406 96a -1.7442 2.21
91a -7.2216 94a -2.4225 3.1
91a -7.2216 95a -2.1443 1.89
92a -7.1874 94a -2.4225 1.24
92a -7.1874 96a -1.7442 1.11
93a -6.9237 96a -1.7442 3.43

14 singlet∆E (eV): 4.58Osc. strength : 9.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 95a -2.1443 2
93a -6.9237 96a -1.7442 1.47
93a -6.9237 97a -1.6725 93.36

15 singlet∆E (eV): 4.82Osc. strength : 5.85E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 95a -2.1443 7.22
92a -7.1874 96a -1.7442 82.05
92a -7.1874 97a -1.6725 2.76

16 singlet∆E (eV): 5.00Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 96a -1.7442 8.13
91a -7.2216 97a -1.6725 1.05
92a -7.1874 96a -1.7442 2.69
92a -7.1874 97a -1.6725 83.28

17 singlet∆E (eV): 5.04Osc. strength : 7.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 96a -1.7442 6.76
90a -7.2406 97a -1.6725 2.66
91a -7.2216 96a -1.7442 66.49
91a -7.2216 97a -1.6725 22.45

18 singlet∆E (eV): 5.09Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 96a -1.7442 1.03
90a -7.2406 96a -1.7442 20.41
90a -7.2406 97a -1.6725 68.35
91a -7.2216 96a -1.7442 1.63
91a -7.2216 97a -1.6725 6.79

19 singlet∆E (eV): 5.12Osc. strength : 3.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 94a -2.4225 3.68
89a -7.4331 96a -1.7442 78.11
89a -7.4331 97a -1.6725 3.04
90a -7.2406 97a -1.6725 1.13
92a -7.1874 95a -2.1443 1.36
92a -7.1874 97a -1.6725 4.76

20 singlet∆E (eV): 5.17Osc. strength : 3.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7043 94a -2.4225 2.12
88a -8.4978 94a -2.4225 1.98
89a -7.4331 96a -1.7442 2.56
89a -7.4331 97a -1.6725 84.81
92a -7.1874 96a -1.7442 2.48

21 singlet∆E (eV): 5.28Osc. strength : 3.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 94a -2.4225 93.51
89a -7.4331 97a -1.6725 2

22 singlet∆E (eV): 5.49Osc. strength : 8.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 1.25
85a -9.4455 94a -2.4225 2.27
85a -9.4455 95a -2.1443 4
86a -8.8727 95a -2.1443 1.42
86a -8.8727 97a -1.6725 1.01
87a -8.7043 94a -2.4225 76.55
88a -8.4978 95a -2.1443 3.32
89a -7.4331 97a -1.6725 2.64

23 singlet∆E (eV): 5.52Osc. strength : 1.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 5.58
84a -9.5162 95a -2.1443 8.49
84a -9.5162 96a -1.7442 2.39
85a -9.4455 94a -2.4225 6.15
85a -9.4455 96a -1.7442 1.75
86a -8.8727 94a -2.4225 2.42
87a -8.7043 94a -2.4225 1.73
88a -8.4978 95a -2.1443 67.05

24 singlet∆E (eV): 5.56Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 7.46
84a -9.5162 95a -2.1443 5.53
84a -9.5162 96a -1.7442 1.47
84a -9.5162 97a -1.6725 1.23
85a -9.4455 94a -2.4225 23.34
85a -9.4455 95a -2.1443 27.57
85a -9.4455 96a -1.7442 3.55
85a -9.4455 97a -1.6725 4.51
86a -8.8727 94a -2.4225 9.61
87a -8.7043 94a -2.4225 8.12

25 singlet∆E (eV): 5.62Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 95a -2.1443 1.4
85a -9.4455 94a -2.4225 4.15
85a -9.4455 95a -2.1443 2.53
86a -8.8727 94a -2.4225 74.12
87a -8.7043 94a -2.4225 1.33
87a -8.7043 95a -2.1443 2.67
88a -8.4978 95a -2.1443 5.25

26 singlet∆E (eV): 5.65Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 22.51
84a -9.5162 95a -2.1443 15.12
84a -9.5162 96a -1.7442 8.29
85a -9.4455 94a -2.4225 7.78
85a -9.4455 95a -2.1443 8.12
85a -9.4455 96a -1.7442 2.59
86a -8.8727 94a -2.4225 2.59
88a -8.4978 94a -2.4225 1.28
88a -8.4978 95a -2.1443 20.56
93a -6.9237 98a -0.4729 6.1

27 singlet∆E (eV): 5.66Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 1.79
85a -9.4455 95a -2.1443 1.09
86a -8.8727 94a -2.4225 1.25
88a -8.4978 95a -2.1443 1.82
93a -6.9237 98a -0.4729 73.45
93a -6.9237 99a -0.2891 4.55
93a -6.9237 100a -0.1492 3.7
93a -6.9237 102a 0.1368 6.59

28 singlet∆E (eV): 5.80Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 97a -1.6725 1.03
86a -8.8727 94a -2.4225 2.17
86a -8.8727 96a -1.7442 2.11
87a -8.7043 95a -2.1443 81
87a -8.7043 97a -1.6725 1.61
88a -8.4978 96a -1.7442 1.87
93a -6.9237 99a -0.2891 1.52

29 singlet∆E (eV): 5.90Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 95a -2.1443 73.13
86a -8.8727 97a -1.6725 3.06
87a -8.7043 96a -1.7442 6.77
87a -8.7043 97a -1.6725 1.38
88a -8.4978 96a -1.7442 7.65

30 singlet∆E (eV): 5.90Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 100a -0.1492 7.63
89a -7.4331 101a 0.0903 1.56
92a -7.1874 98a -0.4729 77.72
92a -7.1874 99a -0.2891 2.89
92a -7.1874 102a 0.1368 1.47
93a -6.9237 100a -0.1492 1.45
93a -6.9237 102a 0.1368 3.03

31 singlet∆E (eV): 5.93Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 100a -0.1492 4.94
90a -7.2406 101a 0.0903 1.48
91a -7.2216 98a -0.4729 55.89
91a -7.2216 99a -0.2891 1
91a -7.2216 100a -0.1492 19.08
91a -7.2216 101a 0.0903 2.6
91a -7.2216 102a 0.1368 7.84
91a -7.2216 103a 0.4334 1.36
91a -7.2216 105a 0.5862 1.19

32 singlet∆E (eV): 5.94Osc. strength : 6.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 98a -0.4729 50.54
90a -7.2406 99a -0.2891 8.18
90a -7.2406 100a -0.1492 11.19
90a -7.2406 101a 0.0903 8.58
90a -7.2406 102a 0.1368 4.73
91a -7.2216 100a -0.1492 4.88
91a -7.2216 101a 0.0903 1.94
93a -6.9237 100a -0.1492 2.94

33 singlet∆E (eV): 6.02Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 98a -0.4729 33.42
89a -7.4331 99a -0.2891 1.83
89a -7.4331 102a 0.1368 1.8
92a -7.1874 99a -0.2891 3.57
92a -7.1874 100a -0.1492 22.1
92a -7.1874 101a 0.0903 3.78
93a -6.9237 99a -0.2891 4.34
93a -6.9237 100a -0.1492 18.1
93a -6.9237 102a 0.1368 4.8

34 singlet∆E (eV): 6.07Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 96a -1.7442 2.99
89a -7.4331 98a -0.4729 7.8
90a -7.2406 98a -0.4729 1.22
92a -7.1874 100a -0.1492 7.85
93a -6.9237 98a -0.4729 3.05
93a -6.9237 99a -0.2891 3.06
93a -6.9237 100a -0.1492 54.07
93a -6.9237 101a 0.0903 6.49
93a -6.9237 102a 0.1368 2.81
93a -6.9237 104a 0.5112 1.52

35 singlet∆E (eV): 6.08Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 1.48
85a -9.4455 94a -2.4225 1.09
86a -8.8727 95a -2.1443 4.41
87a -8.7043 96a -1.7442 5
88a -8.4978 96a -1.7442 72.47
93a -6.9237 99a -0.2891 3.19
93a -6.9237 100a -0.1492 3.22

36 singlet∆E (eV): 6.11Osc. strength : 7.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 96a -1.7442 3.28
89a -7.4331 98a -0.4729 1.24
89a -7.4331 99a -0.2891 1.78
92a -7.1874 99a -0.2891 20.11
92a -7.1874 100a -0.1492 3.36
93a -6.9237 98a -0.4729 5.16
93a -6.9237 99a -0.2891 51.59
93a -6.9237 100a -0.1492 2.36

37 singlet∆E (eV): 6.14Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 13.81
84a -9.5162 95a -2.1443 7.47
84a -9.5162 97a -1.6725 2.89
85a -9.4455 94a -2.4225 38.59
85a -9.4455 95a -2.1443 16.51
85a -9.4455 96a -1.7442 3.22
85a -9.4455 97a -1.6725 7.91
86a -8.8727 96a -1.7442 1.24
86a -8.8727 97a -1.6725 1.24
87a -8.7043 96a -1.7442 1.37

38 singlet∆E (eV): 6.17Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 31.94
84a -9.5162 95a -2.1443 13.65
84a -9.5162 96a -1.7442 7.35
84a -9.5162 97a -1.6725 2.46
85a -9.4455 94a -2.4225 5.45
85a -9.4455 95a -2.1443 5.99
85a -9.4455 96a -1.7442 3.55
86a -8.8727 96a -1.7442 4.25
87a -8.7043 96a -1.7442 3.25
87a -8.7043 97a -1.6725 2.09

39 singlet∆E (eV): 6.19Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 2.06
84a -9.5162 95a -2.1443 3.88
85a -9.4455 94a -2.4225 2.66
87a -8.7043 97a -1.6725 1.66
88a -8.4978 97a -1.6725 83.9

40 singlet∆E (eV): 6.23Osc. strength : 7.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 99a -0.2891 1.22
92a -7.1874 98a -0.4729 8.51
92a -7.1874 99a -0.2891 52.77
93a -6.9237 98a -0.4729 3.98
93a -6.9237 99a -0.2891 9.79
93a -6.9237 101a 0.0903 1.72
93a -6.9237 102a 0.1368 11.35
93a -6.9237 103a 0.4334 1.29

41 singlet∆E (eV): 6.31Osc. strength : 5.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 3.61
84a -9.5162 95a -2.1443 2.16
85a -9.4455 94a -2.4225 1.12
86a -8.8727 95a -2.1443 1.63
86a -8.8727 97a -1.6725 2.34
87a -8.7043 96a -1.7442 50.13
87a -8.7043 97a -1.6725 25.76
90a -7.2406 98a -0.4729 2.68
90a -7.2406 99a -0.2891 1.31

42 singlet∆E (eV): 6.33Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7043 96a -1.7442 3.65
89a -7.4331 98a -0.4729 3.45
89a -7.4331 99a -0.2891 1.1
92a -7.1874 99a -0.2891 4.48
92a -7.1874 100a -0.1492 2.11
93a -6.9237 98a -0.4729 2.55
93a -6.9237 99a -0.2891 6.36
93a -6.9237 101a 0.0903 10.8
93a -6.9237 102a 0.1368 51.74
93a -6.9237 103a 0.4334 2.33

43 singlet∆E (eV): 6.35Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 94a -2.4225 1.72
85a -9.4455 94a -2.4225 1.09
86a -8.8727 95a -2.1443 2.51
86a -8.8727 96a -1.7442 6.82
86a -8.8727 97a -1.6725 3.19
87a -8.7043 95a -2.1443 1.63
87a -8.7043 96a -1.7442 18.45
87a -8.7043 97a -1.6725 38.24
89a -7.4331 99a -0.2891 1.08
91a -7.2216 98a -0.4729 3.61

44 singlet∆E (eV): 6.36Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7043 96a -1.7442 1.4
89a -7.4331 98a -0.4729 5.86
89a -7.4331 99a -0.2891 1.8
90a -7.2406 98a -0.4729 5.3
90a -7.2406 99a -0.2891 3.1
92a -7.1874 99a -0.2891 4.09
93a -6.9237 99a -0.2891 1.17
93a -6.9237 100a -0.1492 5.68
93a -6.9237 101a 0.0903 54.42
93a -6.9237 102a 0.1368 4.48

45 singlet∆E (eV): 6.37Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 96a -1.7442 1.83
87a -8.7043 97a -1.6725 11.97
90a -7.2406 98a -0.4729 19.8
90a -7.2406 99a -0.2891 29.45
90a -7.2406 100a -0.1492 2.12
90a -7.2406 101a 0.0903 4.58
90a -7.2406 102a 0.1368 1.24
91a -7.2216 98a -0.4729 2.99
91a -7.2216 99a -0.2891 10.5
93a -6.9237 101a 0.0903 6.96

46 singlet∆E (eV): 6.39Osc. strength : 8.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 97a -1.6725 1.07
87a -8.7043 97a -1.6725 1.01
90a -7.2406 98a -0.4729 4.95
90a -7.2406 99a -0.2891 10.76
91a -7.2216 98a -0.4729 11.18
91a -7.2216 99a -0.2891 51.78
91a -7.2216 100a -0.1492 9.42
91a -7.2216 101a 0.0903 1.26
91a -7.2216 102a 0.1368 1.34

47 singlet∆E (eV): 6.43Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 96a -1.7442 1.16
85a -9.4455 95a -2.1443 3.02
85a -9.4455 97a -1.6725 1.81
86a -8.8727 96a -1.7442 12.68
86a -8.8727 97a -1.6725 1.42
87a -8.7043 97a -1.6725 1.57
89a -7.4331 99a -0.2891 6.09
89a -7.4331 100a -0.1492 5.51
89a -7.4331 101a 0.0903 2.33
91a -7.2216 98a -0.4729 7.01

48 singlet∆E (eV): 6.43Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 96a -1.7442 1.42
85a -9.4455 95a -2.1443 2.39
85a -9.4455 97a -1.6725 1.14
86a -8.8727 96a -1.7442 11.44
86a -8.8727 97a -1.6725 2.74
87a -8.7043 97a -1.6725 3.07
89a -7.4331 98a -0.4729 2.04
89a -7.4331 99a -0.2891 4.87
89a -7.4331 100a -0.1492 8.36
89a -7.4331 101a 0.0903 2.56

49 singlet∆E (eV): 6.44Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 95a -2.1443 1.49
84a -9.5162 96a -1.7442 2.26
85a -9.4455 95a -2.1443 3.01
85a -9.4455 97a -1.6725 1.43
86a -8.8727 96a -1.7442 19.94
89a -7.4331 98a -0.4729 6.78
89a -7.4331 99a -0.2891 1.64
90a -7.2406 99a -0.2891 5.51
90a -7.2406 100a -0.1492 2.14
91a -7.2216 98a -0.4729 10.36

50 singlet∆E (eV): 6.45Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 96a -1.7442 2.49
85a -9.4455 95a -2.1443 2.29
85a -9.4455 97a -1.6725 1.34
86a -8.8727 96a -1.7442 6.93
89a -7.4331 98a -0.4729 32.27
89a -7.4331 99a -0.2891 2.89
89a -7.4331 104a 0.5112 1.12
90a -7.2406 99a -0.2891 1.82
91a -7.2216 98a -0.4729 1.39
91a -7.2216 100a -0.1492 2.88

51 singlet∆E (eV): 6.49Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 95a -2.1443 3.31
85a -9.4455 96a -1.7442 2.32
86a -8.8727 97a -1.6725 6.05
89a -7.4331 99a -0.2891 7.09
90a -7.2406 98a -0.4729 6.23
90a -7.2406 99a -0.2891 27.14
90a -7.2406 100a -0.1492 19.51
90a -7.2406 101a 0.0903 6.87
90a -7.2406 102a 0.1368 3.42
90a -7.2406 104a 0.5112 2.79

52 singlet∆E (eV): 6.50Osc. strength : 7.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 95a -2.1443 26.17
84a -9.5162 96a -1.7442 11.82
84a -9.5162 97a -1.6725 7.59
85a -9.4455 94a -2.4225 1.04
85a -9.4455 96a -1.7442 17.7
86a -8.8727 97a -1.6725 12.49
90a -7.2406 98a -0.4729 2.19
90a -7.2406 99a -0.2891 3.71
90a -7.2406 100a -0.1492 3.7
90a -7.2406 101a 0.0903 1.62

53 singlet∆E (eV): 6.51Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 96a -1.7442 18.58
85a -9.4455 95a -2.1443 15.52
85a -9.4455 96a -1.7442 1.97
85a -9.4455 97a -1.6725 29.85
86a -8.8727 96a -1.7442 15.94
87a -8.7043 97a -1.6725 1.6
89a -7.4331 99a -0.2891 5.55

54 singlet∆E (eV): 6.53Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 95a -2.1443 1.36
84a -9.5162 96a -1.7442 3.99
85a -9.4455 96a -1.7442 1.38
86a -8.8727 96a -1.7442 3.15
86a -8.8727 97a -1.6725 3.1
89a -7.4331 99a -0.2891 47.18
89a -7.4331 100a -0.1492 4.14
89a -7.4331 101a 0.0903 2.06
89a -7.4331 104a 0.5112 1.05
90a -7.2406 99a -0.2891 2.12

55 singlet∆E (eV): 6.54Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 95a -2.1443 1.29
84a -9.5162 97a -1.6725 1.72
85a -9.4455 96a -1.7442 3.09
85a -9.4455 97a -1.6725 1.21
86a -8.8727 95a -2.1443 1.01
86a -8.8727 97a -1.6725 14.37
89a -7.4331 98a -0.4729 1.65
89a -7.4331 100a -0.1492 3.93
89a -7.4331 102a 0.1368 4.6
89a -7.4331 103a 0.4334 2.32

56 singlet∆E (eV): 6.55Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 94a -2.4225 1.04
84a -9.5162 95a -2.1443 2.03
84a -9.5162 97a -1.6725 2.68
85a -9.4455 96a -1.7442 5.04
85a -9.4455 97a -1.6725 3.58
86a -8.8727 95a -2.1443 1.86
86a -8.8727 97a -1.6725 32.95
89a -7.4331 99a -0.2891 6.93
89a -7.4331 102a 0.1368 2.38
91a -7.2216 100a -0.1492 2.32

57 singlet∆E (eV): 6.62Osc. strength : 8.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 96a -1.7442 1.69
86a -8.8727 97a -1.6725 2.6
90a -7.2406 99a -0.2891 2.02
90a -7.2406 100a -0.1492 30.86
90a -7.2406 101a 0.0903 35.64
90a -7.2406 102a 0.1368 4.67
90a -7.2406 103a 0.4334 2.88
90a -7.2406 104a 0.5112 1.06
90a -7.2406 105a 0.5862 1.05
90a -7.2406 106a 0.6443 1.46

58 singlet∆E (eV): 6.63Osc. strength : 6.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 97a -1.6725 3.34
89a -7.4331 100a -0.1492 1.84
90a -7.2406 100a -0.1492 2.87
90a -7.2406 101a 0.0903 3.14
90a -7.2406 102a 0.1368 1.15
90a -7.2406 103a 0.4334 1.25
91a -7.2216 100a -0.1492 14.54
91a -7.2216 101a 0.0903 26.56
91a -7.2216 102a 0.1368 15.18
91a -7.2216 103a 0.4334 13.41

59 singlet∆E (eV): 6.65Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 99a -0.2891 1.22
89a -7.4331 100a -0.1492 26.72
89a -7.4331 101a 0.0903 5.28
91a -7.2216 101a 0.0903 1.2
92a -7.1874 101a 0.0903 3.47
92a -7.1874 102a 0.1368 1.86
92a -7.1874 103a 0.4334 1.53
92a -7.1874 104a 0.5112 3.12
92a -7.1874 105a 0.5862 1.11
93a -6.9237 102a 0.1368 2.7

60 singlet∆E (eV): 6.69Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 99a -0.2891 1.2
89a -7.4331 100a -0.1492 11.33
89a -7.4331 101a 0.0903 7.99
89a -7.4331 103a 0.4334 2.46
92a -7.1874 101a 0.0903 4.37
92a -7.1874 102a 0.1368 20.62
92a -7.1874 103a 0.4334 6.59
93a -6.9237 103a 0.4334 9.38
93a -6.9237 104a 0.5112 13.19
93a -6.9237 105a 0.5862 3.11

61 singlet∆E (eV): 6.72Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 100a -0.1492 3.23
90a -7.2406 102a 0.1368 2.54
90a -7.2406 103a 0.4334 1.96
90a -7.2406 104a 0.5112 2.29
90a -7.2406 106a 0.6443 23.59
90a -7.2406 108a 0.7792 46.72
90a -7.2406 110a 0.8904 1.23
91a -7.2216 106a 0.6443 2.71
91a -7.2216 108a 0.7792 4.71
93a -6.9237 103a 0.4334 1.21

62 singlet∆E (eV): 6.73Osc. strength : 4.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 107a 0.7446 7.1
91a -7.2216 99a -0.2891 1.01
91a -7.2216 100a -0.1492 2.85
91a -7.2216 102a 0.1368 8.32
91a -7.2216 107a 0.7446 68.28
91a -7.2216 108a 0.7792 1.01
91a -7.2216 110a 0.8904 1.17
91a -7.2216 113a 1.2944 1.15

63 singlet∆E (eV): 6.74Osc. strength : 3.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 1.64
88a -8.4978 99a -0.2891 7.35
89a -7.4331 100a -0.1492 10.68
92a -7.1874 100a -0.1492 1.1
92a -7.1874 102a 0.1368 1.51
92a -7.1874 107a 0.7446 1.02
93a -6.9237 100a -0.1492 2.56
93a -6.9237 104a 0.5112 13.24
93a -6.9237 105a 0.5862 35.55
93a -6.9237 107a 0.7446 7.1

64 singlet∆E (eV): 6.75Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 100a -0.1492 3.61
89a -7.4331 101a 0.0903 4.91
89a -7.4331 107a 0.7446 5.59
90a -7.2406 108a 0.7792 1.43
92a -7.1874 102a 0.1368 9.19
92a -7.1874 103a 0.4334 3.81
92a -7.1874 105a 0.5862 1.01
92a -7.1874 106a 0.6443 1.04
92a -7.1874 107a 0.7446 8.57
93a -6.9237 100a -0.1492 1.05

65 singlet∆E (eV): 6.79Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 100a -0.1492 1.08
89a -7.4331 101a 0.0903 5.95
89a -7.4331 102a 0.1368 7.99
89a -7.4331 104a 0.5112 3.82
89a -7.4331 106a 0.6443 4.16
89a -7.4331 108a 0.7792 4.96
92a -7.1874 100a -0.1492 1.37
92a -7.1874 101a 0.0903 1.03
92a -7.1874 102a 0.1368 2.3
92a -7.1874 103a 0.4334 12.89

66 singlet∆E (eV): 6.82Osc. strength : 4.97E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 1.41
88a -8.4978 99a -0.2891 2.82
89a -7.4331 101a 0.0903 1.46
89a -7.4331 102a 0.1368 1.43
89a -7.4331 107a 0.7446 4.18
90a -7.2406 100a -0.1492 1.42
90a -7.2406 101a 0.0903 6.65
90a -7.2406 102a 0.1368 5.45
90a -7.2406 104a 0.5112 1.85
90a -7.2406 105a 0.5862 3.08

67 singlet∆E (eV): 6.83Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 107a 0.7446 2.23
90a -7.2406 102a 0.1368 25.87
90a -7.2406 103a 0.4334 1.47
90a -7.2406 104a 0.5112 2.21
91a -7.2216 100a -0.1492 2.86
91a -7.2216 101a 0.0903 24.02
91a -7.2216 102a 0.1368 10.99
91a -7.2216 105a 0.5862 7.02
91a -7.2216 107a 0.7446 1.45
91a -7.2216 110a 0.8904 1.73

68 singlet∆E (eV): 6.83Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 1.24
88a -8.4978 99a -0.2891 2.83
89a -7.4331 107a 0.7446 5.24
89a -7.4331 108a 0.7792 1.07
90a -7.2406 101a 0.0903 8.07
90a -7.2406 102a 0.1368 17.86
90a -7.2406 103a 0.4334 1.33
90a -7.2406 104a 0.5112 2.99
90a -7.2406 105a 0.5862 2.62
91a -7.2216 102a 0.1368 6.49

69 singlet∆E (eV): 6.86Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 101a 0.0903 14.31
89a -7.4331 105a 0.5862 1.44
89a -7.4331 106a 0.6443 2.05
89a -7.4331 107a 0.7446 4.24
89a -7.4331 108a 0.7792 4.61
90a -7.2406 102a 0.1368 2.49
92a -7.1874 102a 0.1368 16.6
92a -7.1874 103a 0.4334 1.2
92a -7.1874 104a 0.5112 1.14
92a -7.1874 106a 0.6443 1.44

70 singlet∆E (eV): 6.88Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 1.35
88a -8.4978 99a -0.2891 4.01
89a -7.4331 101a 0.0903 6.76
91a -7.2216 101a 0.0903 1.69
92a -7.1874 101a 0.0903 1.87
92a -7.1874 103a 0.4334 4.23
92a -7.1874 107a 0.7446 1.29
93a -6.9237 101a 0.0903 3.96
93a -6.9237 105a 0.5862 2.49
93a -6.9237 106a 0.6443 41.05

71 singlet∆E (eV): 6.90Osc. strength : 7.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 102a 0.1368 34.16
89a -7.4331 107a 0.7446 1.47
89a -7.4331 108a 0.7792 2.88
89a -7.4331 110a 0.8904 1.76
90a -7.2406 101a 0.0903 1.43
90a -7.2406 102a 0.1368 1.06
92a -7.1874 101a 0.0903 4.32
92a -7.1874 103a 0.4334 1.03
92a -7.1874 105a 0.5862 15.3
92a -7.1874 106a 0.6443 5.56

72 singlet∆E (eV): 6.93Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 3.33
88a -8.4978 99a -0.2891 8.05
89a -7.4331 100a -0.1492 1.61
89a -7.4331 101a 0.0903 2.54
89a -7.4331 102a 0.1368 4.44
92a -7.1874 104a 0.5112 1.71
92a -7.1874 106a 0.6443 1.59
93a -6.9237 104a 0.5112 6.08
93a -6.9237 105a 0.5862 33.01
93a -6.9237 106a 0.6443 8.34

73 singlet∆E (eV): 7.02Osc. strength : 3.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 96a -1.7442 16.72
84a -9.5162 97a -1.6725 3.11
85a -9.4455 96a -1.7442 29.67
85a -9.4455 97a -1.6725 19.5
89a -7.4331 100a -0.1492 1.38
90a -7.2406 104a 0.5112 1.19
92a -7.1874 104a 0.5112 12.12
92a -7.1874 105a 0.5862 1.89
92a -7.1874 106a 0.6443 1.05
92a -7.1874 108a 0.7792 1.93

74 singlet∆E (eV): 7.02Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 96a -1.7442 6.84
84a -9.5162 97a -1.6725 1.03
85a -9.4455 96a -1.7442 13.2
85a -9.4455 97a -1.6725 8.5
89a -7.4331 100a -0.1492 3.18
89a -7.4331 108a 0.7792 2.43
90a -7.2406 104a 0.5112 3.48
92a -7.1874 104a 0.5112 28.54
92a -7.1874 105a 0.5862 4.97
92a -7.1874 106a 0.6443 3.03

75 singlet∆E (eV): 7.03Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 101a 0.0903 1.05
89a -7.4331 102a 0.1368 2.36
89a -7.4331 103a 0.4334 1.3
90a -7.2406 100a -0.1492 2.83
90a -7.2406 101a 0.0903 3.5
90a -7.2406 102a 0.1368 6.12
90a -7.2406 103a 0.4334 3.4
90a -7.2406 104a 0.5112 31.89
90a -7.2406 108a 0.7792 2.75
90a -7.2406 110a 0.8904 2.43

76 singlet∆E (eV): 7.04Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 101a 0.0903 2.49
90a -7.2406 102a 0.1368 1.31
90a -7.2406 103a 0.4334 4.4
90a -7.2406 104a 0.5112 7.86
90a -7.2406 105a 0.5862 3.37
91a -7.2216 100a -0.1492 1.63
91a -7.2216 101a 0.0903 10.82
91a -7.2216 103a 0.4334 15.08
91a -7.2216 104a 0.5112 1.62
91a -7.2216 105a 0.5862 22.77

77 singlet∆E (eV): 7.08Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 96a -1.7442 2.41
84a -9.5162 97a -1.6725 21.75
85a -9.4455 96a -1.7442 2
85a -9.4455 97a -1.6725 3.75
89a -7.4331 101a 0.0903 14.17
89a -7.4331 103a 0.4334 1.91
89a -7.4331 105a 0.5862 1.74
90a -7.2406 104a 0.5112 1.07
91a -7.2216 103a 0.4334 4.13
91a -7.2216 105a 0.5862 1.1

78 singlet∆E (eV): 7.08Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 96a -1.7442 6.41
84a -9.5162 97a -1.6725 49.25
85a -9.4455 96a -1.7442 4.17
85a -9.4455 97a -1.6725 8.71
89a -7.4331 101a 0.0903 6.4
91a -7.2216 103a 0.4334 2.13
92a -7.1874 103a 0.4334 5.94
92a -7.1874 105a 0.5862 1.58
93a -6.9237 110a 0.8904 5.45

79 singlet∆E (eV): 7.10Osc. strength : 3.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 2.9
88a -8.4978 99a -0.2891 3.55
89a -7.4331 101a 0.0903 3.59
90a -7.2406 103a 0.4334 1.14
90a -7.2406 104a 0.5112 1.29
92a -7.1874 103a 0.4334 19.95
92a -7.1874 104a 0.5112 2.55
92a -7.1874 110a 0.8904 1.89
93a -6.9237 101a 0.0903 1
93a -6.9237 104a 0.5112 1.08

80 singlet∆E (eV): 7.11Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 101a 0.0903 3.07
89a -7.4331 102a 0.1368 8.04
89a -7.4331 103a 0.4334 2.73
89a -7.4331 104a 0.5112 3.75
89a -7.4331 105a 0.5862 1.88
90a -7.2406 104a 0.5112 2.59
91a -7.2216 101a 0.0903 2.79
91a -7.2216 102a 0.1368 1.67
91a -7.2216 103a 0.4334 9.92
91a -7.2216 104a 0.5112 10.67

81 singlet∆E (eV): 7.11Osc. strength : 9.58E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 101a 0.0903 1.3
89a -7.4331 102a 0.1368 7.48
89a -7.4331 103a 0.4334 2.38
89a -7.4331 104a 0.5112 2.91
89a -7.4331 105a 0.5862 2.12
90a -7.2406 103a 0.4334 1.84
91a -7.2216 101a 0.0903 3.43
91a -7.2216 102a 0.1368 1.65
91a -7.2216 103a 0.4334 17.93
91a -7.2216 104a 0.5112 12.56

82 singlet∆E (eV): 7.14Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 1
88a -8.4978 99a -0.2891 1.86
89a -7.4331 101a 0.0903 1.17
90a -7.2406 103a 0.4334 2.05
92a -7.1874 103a 0.4334 6.01
92a -7.1874 104a 0.5112 1.82
92a -7.1874 106a 0.6443 2.96
92a -7.1874 108a 0.7792 1.28
93a -6.9237 103a 0.4334 1.25
93a -6.9237 108a 0.7792 2.37

83 singlet∆E (eV): 7.15Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 100a -0.1492 1.35
90a -7.2406 101a 0.0903 5.2
90a -7.2406 102a 0.1368 2.01
90a -7.2406 103a 0.4334 42.45
90a -7.2406 104a 0.5112 6.01
90a -7.2406 105a 0.5862 16.21
90a -7.2406 106a 0.6443 1.96
90a -7.2406 110a 0.8904 6.92
91a -7.2216 103a 0.4334 3.22
91a -7.2216 105a 0.5862 2.26

84 singlet∆E (eV): 7.21Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 102a 0.1368 3.09
89a -7.4331 104a 0.5112 1.12
89a -7.4331 106a 0.6443 1.11
89a -7.4331 107a 0.7446 1.5
92a -7.1874 105a 0.5862 3.07
92a -7.1874 106a 0.6443 2.8
92a -7.1874 107a 0.7446 3.91
92a -7.1874 108a 0.7792 2.72
93a -6.9237 103a 0.4334 1.79
93a -6.9237 106a 0.6443 1.89

85 singlet∆E (eV): 7.22Osc. strength : 1.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 2.16
89a -7.4331 103a 0.4334 2.05
92a -7.1874 105a 0.5862 1.57
92a -7.1874 107a 0.7446 1.68
92a -7.1874 109a 0.8553 1.39
93a -6.9237 106a 0.6443 12.38
93a -6.9237 107a 0.7446 1.96
93a -6.9237 108a 0.7792 46.89
93a -6.9237 109a 0.8553 4.63
93a -6.9237 110a 0.8904 6.15

86 singlet∆E (eV): 7.24Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 1.76
89a -7.4331 103a 0.4334 4.5
89a -7.4331 104a 0.5112 10.15
89a -7.4331 105a 0.5862 5.1
89a -7.4331 106a 0.6443 3.02
89a -7.4331 107a 0.7446 1.02
89a -7.4331 110a 0.8904 1.66
91a -7.2216 105a 0.5862 4.9
91a -7.2216 106a 0.6443 7.31
91a -7.2216 108a 0.7792 2.48

87 singlet∆E (eV): 7.25Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 5.07
88a -8.4978 99a -0.2891 1.64
89a -7.4331 102a 0.1368 1.8
89a -7.4331 106a 0.6443 1.59
89a -7.4331 109a 0.8553 1.03
91a -7.2216 102a 0.1368 3.65
91a -7.2216 103a 0.4334 1.16
91a -7.2216 104a 0.5112 2.78
91a -7.2216 105a 0.5862 5.86
91a -7.2216 106a 0.6443 11.67

88 singlet∆E (eV): 7.25Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 12.94
88a -8.4978 99a -0.2891 4.15
88a -8.4978 102a 0.1368 1.93
89a -7.4331 103a 0.4334 3.53
89a -7.4331 104a 0.5112 3.74
89a -7.4331 105a 0.5862 5.93
90a -7.2406 109a 0.8553 2.06
91a -7.2216 102a 0.1368 2.16
91a -7.2216 103a 0.4334 1.43
91a -7.2216 104a 0.5112 2.2

89 singlet∆E (eV): 7.25Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7043 98a -0.4729 1.18
88a -8.4978 98a -0.4729 35.8
88a -8.4978 99a -0.2891 8.3
88a -8.4978 102a 0.1368 3.78
89a -7.4331 105a 0.5862 2
92a -7.1874 106a 0.6443 4.03
92a -7.1874 108a 0.7792 1.65
92a -7.1874 109a 0.8553 18.88
92a -7.1874 110a 0.8904 2.45
93a -6.9237 108a 0.7792 2.78

90 singlet∆E (eV): 7.27Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 5.83
89a -7.4331 103a 0.4334 10.76
89a -7.4331 106a 0.6443 1.29
89a -7.4331 109a 0.8553 1.15
90a -7.2406 102a 0.1368 1.65
90a -7.2406 103a 0.4334 3.95
90a -7.2406 105a 0.5862 4.57
90a -7.2406 109a 0.8553 1.49
91a -7.2216 104a 0.5112 1.21
91a -7.2216 105a 0.5862 1.19

91 singlet∆E (eV): 7.28Osc. strength : 1.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 102a 0.1368 2.75
89a -7.4331 103a 0.4334 4.12
89a -7.4331 104a 0.5112 1.61
89a -7.4331 109a 0.8553 2.71
90a -7.2406 102a 0.1368 1.26
90a -7.2406 103a 0.4334 2.91
90a -7.2406 104a 0.5112 2.79
90a -7.2406 105a 0.5862 5.76
90a -7.2406 109a 0.8553 7.89
90a -7.2406 110a 0.8904 1.63

92 singlet∆E (eV): 7.29Osc. strength : 8.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 103a 0.4334 1.25
90a -7.2406 104a 0.5112 4.65
90a -7.2406 109a 0.8553 2.11
91a -7.2216 102a 0.1368 1.75
91a -7.2216 103a 0.4334 8.1
91a -7.2216 104a 0.5112 32.96
91a -7.2216 105a 0.5862 9.9
91a -7.2216 106a 0.6443 10.11
91a -7.2216 107a 0.7446 1.49
91a -7.2216 108a 0.7792 2.88

93 singlet∆E (eV): 7.29Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 98a -0.4729 2.13
89a -7.4331 102a 0.1368 2.88
89a -7.4331 103a 0.4334 13.79
89a -7.4331 104a 0.5112 1.86
89a -7.4331 109a 0.8553 2.82
90a -7.2406 102a 0.1368 3.44
90a -7.2406 103a 0.4334 10.42
90a -7.2406 104a 0.5112 3.64
90a -7.2406 105a 0.5862 23.86
90a -7.2406 108a 0.7792 1.1

94 singlet∆E (eV): 7.32Osc. strength : 5.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 102a 0.1368 1
89a -7.4331 103a 0.4334 25.54
89a -7.4331 104a 0.5112 1.69
89a -7.4331 105a 0.5862 1.55
89a -7.4331 109a 0.8553 2.15
90a -7.2406 105a 0.5862 2.13
90a -7.2406 109a 0.8553 13.16
91a -7.2216 109a 0.8553 2.94
92a -7.1874 103a 0.4334 1.37
92a -7.1874 104a 0.5112 4.79

95 singlet∆E (eV): 7.32Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 104a 0.5112 2.13
89a -7.4331 107a 0.7446 1.23
90a -7.2406 103a 0.4334 1.98
90a -7.2406 105a 0.5862 8.52
90a -7.2406 106a 0.6443 1.28
90a -7.2406 109a 0.8553 25.9
90a -7.2406 117a 1.5487 1.63
91a -7.2216 109a 0.8553 3.78
92a -7.1874 106a 0.6443 6.77
92a -7.1874 107a 0.7446 2.31

96 singlet∆E (eV): 7.34Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 103a 0.4334 3.16
89a -7.4331 104a 0.5112 17.15
89a -7.4331 107a 0.7446 1.77
89a -7.4331 109a 0.8553 1.15
90a -7.2406 105a 0.5862 1.03
90a -7.2406 109a 0.8553 9.35
92a -7.1874 104a 0.5112 5
92a -7.1874 107a 0.7446 6.86
92a -7.1874 109a 0.8553 1.18
92a -7.1874 111a 1.0373 1.92

97 singlet∆E (eV): 7.38Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 104a 0.5112 17.94
89a -7.4331 105a 0.5862 31.03
89a -7.4331 110a 0.8904 1.85
90a -7.2406 109a 0.8553 4.73
91a -7.2216 106a 0.6443 1.18
92a -7.1874 102a 0.1368 3.11
92a -7.1874 103a 0.4334 3.22
92a -7.1874 109a 0.8553 5.34
92a -7.1874 110a 0.8904 13.86
92a -7.1874 112a 1.1151 1.94

98 singlet∆E (eV): 7.39Osc. strength : 3.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 100a -0.1492 1.51
86a -8.8727 101a 0.0903 1.3
87a -8.7043 98a -0.4729 83.71
88a -8.4978 100a -0.1492 1.18
88a -8.4978 102a 0.1368 1.29

99 singlet∆E (eV): 7.41Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 94a -2.4225 2.26
82a -10.7297 95a -2.1443 3.56
83a -10.5749 94a -2.4225 77.55
90a -7.2406 106a 0.6443 1.75

100 singlet∆E (eV): 7.43Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 94a -2.4225 3.36
90a -7.2406 103a 0.4334 3.15
90a -7.2406 106a 0.6443 48.83
90a -7.2406 108a 0.7792 20.17
90a -7.2406 109a 0.8553 1.51
90a -7.2406 111a 1.0373 2.36
90a -7.2406 114a 1.3667 1.7
91a -7.2216 106a 0.6443 5.53
91a -7.2216 108a 0.7792 1.69

101 singlet∆E (eV): 7.44Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 106a 0.6443 1.23
90a -7.2406 104a 0.5112 1.51
90a -7.2406 106a 0.6443 2.52
90a -7.2406 109a 0.8553 3.4
91a -7.2216 102a 0.1368 1.89
91a -7.2216 104a 0.5112 15.51
91a -7.2216 106a 0.6443 7.39
91a -7.2216 108a 0.7792 1.42
91a -7.2216 109a 0.8553 36.6
91a -7.2216 110a 0.8904 7.94

102 singlet∆E (eV): 7.46Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 98a -0.4729 1.89
89a -7.4331 105a 0.5862 4.11
89a -7.4331 106a 0.6443 15.65
89a -7.4331 108a 0.7792 6.3
89a -7.4331 109a 0.8553 7.64
90a -7.2406 109a 0.8553 1.07
91a -7.2216 109a 0.8553 1.97
92a -7.1874 105a 0.5862 1.28
92a -7.1874 106a 0.6443 7.63
92a -7.1874 108a 0.7792 5.43

103 singlet∆E (eV): 7.49Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7043 99a -0.2891 3.13
89a -7.4331 104a 0.5112 1.95
89a -7.4331 105a 0.5862 16.41
89a -7.4331 106a 0.6443 1.77
89a -7.4331 107a 0.7446 1.74
89a -7.4331 108a 0.7792 1
89a -7.4331 109a 0.8553 6.39
91a -7.2216 109a 0.8553 1.13
92a -7.1874 104a 0.5112 2.56
92a -7.1874 107a 0.7446 4.83

104 singlet∆E (eV): 7.51Osc. strength : 1.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 1.23
86a -8.8727 98a -0.4729 67.26
87a -8.7043 99a -0.2891 1.01
87a -8.7043 100a -0.1492 4.29
87a -8.7043 101a 0.0903 2.28
88a -8.4978 100a -0.1492 7.82
88a -8.4978 102a 0.1368 2.98
89a -7.4331 103a 0.4334 2.26
89a -7.4331 104a 0.5112 1.54

105 singlet∆E (eV): 7.52Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 1.59
86a -8.8727 98a -0.4729 1.29
89a -7.4331 104a 0.5112 1.6
89a -7.4331 106a 0.6443 8.19
92a -7.1874 110a 0.8904 2.72
92a -7.1874 111a 1.0373 10.89
93a -6.9237 112a 1.1151 4.58
93a -6.9237 113a 1.2944 8.66
93a -6.9237 114a 1.3667 40.9
93a -6.9237 115a 1.4236 1.65

106 singlet∆E (eV): 7.54Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 42.73
83a -10.5749 95a -2.1443 21.62
89a -7.4331 106a 0.6443 4.3
89a -7.4331 108a 0.7792 1.04
93a -6.9237 113a 1.2944 8.92
93a -6.9237 116a 1.4902 2.04
93a -6.9237 117a 1.5487 2.48
93a -6.9237 118a 1.6553 2.21

107 singlet∆E (eV): 7.55Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 8.21
83a -10.5749 95a -2.1443 1.76
86a -8.8727 99a -0.2891 2.64
87a -8.7043 99a -0.2891 13.1
88a -8.4978 99a -0.2891 3.01
89a -7.4331 106a 0.6443 1.5
89a -7.4331 109a 0.8553 2.6
90a -7.2406 105a 0.5862 4.09
90a -7.2406 107a 0.7446 9.9
90a -7.2406 109a 0.8553 1.97

108 singlet∆E (eV): 7.56Osc. strength : 1.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 7.65
83a -10.5749 95a -2.1443 2.18
86a -8.8727 99a -0.2891 1.83
87a -8.7043 99a -0.2891 10.14
88a -8.4978 99a -0.2891 2.1
89a -7.4331 109a 0.8553 1.97
90a -7.2406 104a 0.5112 1.06
90a -7.2406 105a 0.5862 5.21
90a -7.2406 107a 0.7446 16.18
90a -7.2406 109a 0.8553 2.57

109 singlet∆E (eV): 7.57Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 95a -2.1443 5.23
86a -8.8727 99a -0.2891 4.26
87a -8.7043 99a -0.2891 40
88a -8.4978 99a -0.2891 2.43
93a -6.9237 113a 1.2944 10.12
93a -6.9237 115a 1.4236 8.39
93a -6.9237 116a 1.4902 6.92
93a -6.9237 117a 1.5487 4.66
93a -6.9237 118a 1.6553 4.72

110 singlet∆E (eV): 7.59Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 95a -2.1443 1.07
89a -7.4331 109a 0.8553 2.77
90a -7.2406 108a 0.7792 1.01
90a -7.2406 109a 0.8553 1.4
90a -7.2406 110a 0.8904 3.8
91a -7.2216 105a 0.5862 5.32
91a -7.2216 106a 0.6443 1.34
91a -7.2216 107a 0.7446 2.13
91a -7.2216 108a 0.7792 8.44
91a -7.2216 109a 0.8553 12.23

111 singlet∆E (eV): 7.61Osc. strength : 2.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 95a -2.1443 2.57
86a -8.8727 99a -0.2891 1.1
89a -7.4331 105a 0.5862 2.95
89a -7.4331 106a 0.6443 3.21
89a -7.4331 107a 0.7446 3.59
89a -7.4331 108a 0.7792 1.21
89a -7.4331 109a 0.8553 27.39
91a -7.2216 105a 0.5862 1.71
91a -7.2216 109a 0.8553 2.48
91a -7.2216 110a 0.8904 8.8

112 singlet∆E (eV): 7.62Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 95a -2.1443 5.45
89a -7.4331 104a 0.5112 4.79
89a -7.4331 106a 0.6443 13.13
89a -7.4331 107a 0.7446 3.66
89a -7.4331 108a 0.7792 6.65
89a -7.4331 109a 0.8553 1.27
91a -7.2216 108a 0.7792 7.14
91a -7.2216 111a 1.0373 2.63
92a -7.1874 107a 0.7446 1.59
92a -7.1874 111a 1.0373 29.36

113 singlet∆E (eV): 7.62Osc. strength : 3.30E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.4331 108a 0.7792 1.18
89a -7.4331 109a 0.8553 1.36
90a -7.2406 106a 0.6443 1.19
90a -7.2406 108a 0.7792 5.2
91a -7.2216 105a 0.5862 2.02
91a -7.2216 106a 0.6443 10.24
91a -7.2216 108a 0.7792 49.71
91a -7.2216 109a 0.8553 1.43
91a -7.2216 110a 0.8904 7.26
91a -7.2216 112a 1.1151 2.23

114 singlet∆E (eV): 7.64Osc. strength : 2.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 95a -2.1443 1.17
90a -7.2406 103a 0.4334 1.3
90a -7.2406 105a 0.5862 5.32
90a -7.2406 107a 0.7446 38.29
90a -7.2406 109a 0.8553 1.16
90a -7.2406 110a 0.8904 23.9
90a -7.2406 111a 1.0373 5.88
90a -7.2406 113a 1.2944 1.54
90a -7.2406 114a 1.3667 1.36
91a -7.2216 107a 0.7446 4.24

115 singlet∆E (eV): 7.65Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 1.03
83a -10.5749 95a -2.1443 1.39
87a -8.7043 99a -0.2891 1.11
88a -8.4978 100a -0.1492 1.52
89a -7.4331 109a 0.8553 5.33
89a -7.4331 110a 0.8904 2.66
90a -7.2406 106a 0.6443 1.71
90a -7.2406 110a 0.8904 1.77
90a -7.2406 111a 1.0373 2.61
91a -7.2216 106a 0.6443 12.64

116 singlet∆E (eV): 7.65Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 5.95
83a -10.5749 95a -2.1443 15.53
87a -8.7043 99a -0.2891 1.89
89a -7.4331 104a 0.5112 1.2
89a -7.4331 105a 0.5862 1.31
89a -7.4331 106a 0.6443 3.22
89a -7.4331 107a 0.7446 1.04
89a -7.4331 108a 0.7792 4.12
89a -7.4331 109a 0.8553 1.95
89a -7.4331 110a 0.8904 2.09

117 singlet∆E (eV): 7.66Osc. strength : 6.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 5.86
83a -10.5749 95a -2.1443 11.51
86a -8.8727 98a -0.4729 3.29
88a -8.4978 98a -0.4729 1.2
88a -8.4978 100a -0.1492 37.78
88a -8.4978 101a 0.0903 2.42
88a -8.4978 105a 0.5862 1.07
89a -7.4331 105a 0.5862 1.3
89a -7.4331 107a 0.7446 11.73
89a -7.4331 110a 0.8904 1.66

118 singlet∆E (eV): 7.66Osc. strength : 3.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 3.74
83a -10.5749 95a -2.1443 6.78
88a -8.4978 100a -0.1492 2.97
89a -7.4331 106a 0.6443 4.55
89a -7.4331 107a 0.7446 1.08
89a -7.4331 108a 0.7792 6.79
89a -7.4331 111a 1.0373 1.37
90a -7.2406 106a 0.6443 2.38
90a -7.2406 107a 0.7446 10.11
90a -7.2406 111a 1.0373 13.19

119 singlet∆E (eV): 7.67Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 2.06
83a -10.5749 95a -2.1443 2.3
86a -8.8727 98a -0.4729 3.73
88a -8.4978 100a -0.1492 28.76
88a -8.4978 101a 0.0903 1.42
89a -7.4331 105a 0.5862 1.63
89a -7.4331 107a 0.7446 23.94
89a -7.4331 109a 0.8553 1.47
89a -7.4331 110a 0.8904 1.87
90a -7.2406 110a 0.8904 1.25

120 singlet∆E (eV): 7.68Osc. strength : 6.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 4.18
83a -10.5749 95a -2.1443 4.95
89a -7.4331 106a 0.6443 7.55
89a -7.4331 107a 0.7446 1.46
89a -7.4331 108a 0.7792 9.31
90a -7.2406 107a 0.7446 6.42
90a -7.2406 108a 0.7792 1.54
90a -7.2406 111a 1.0373 22.68
90a -7.2406 112a 1.1151 2.73
90a -7.2406 114a 1.3667 7.21

121 singlet∆E (eV): 7.69Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 94a -2.4225 1.86
83a -10.5749 95a -2.1443 2.42
86a -8.8727 98a -0.4729 1.12
86a -8.8727 99a -0.2891 45.89
87a -8.7043 99a -0.2891 8.37
87a -8.7043 100a -0.1492 1.05
88a -8.4978 99a -0.2891 1.72
89a -7.4331 105a 0.5862 1.09
89a -7.4331 107a 0.7446 2.01
89a -7.4331 108a 0.7792 1.58

122 singlet∆E (eV): 7.70Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 99a -0.2891 17.85
87a -8.7043 99a -0.2891 3.95
87a -8.7043 100a -0.1492 1.55
89a -7.4331 107a 0.7446 2.42
89a -7.4331 108a 0.7792 7.41
89a -7.4331 110a 0.8904 8.05
90a -7.2406 104a 0.5112 1.02
90a -7.2406 111a 1.0373 2.13
90a -7.2406 112a 1.1151 3.61
92a -7.1874 107a 0.7446 3.17

123 singlet∆E (eV): 7.72Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 95a -2.1443 1.56
83a -10.5749 96a -1.7442 1.3
86a -8.8727 99a -0.2891 1.26
89a -7.4331 104a 0.5112 2.3
89a -7.4331 108a 0.7792 11.6
89a -7.4331 109a 0.8553 1.36
89a -7.4331 112a 1.1151 3.67
92a -7.1874 107a 0.7446 1.09
92a -7.1874 108a 0.7792 2.34
92a -7.1874 112a 1.1151 23.53

124 singlet∆E (eV): 7.74Osc. strength : 4.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 94a -2.4225 1.59
82a -10.7297 95a -2.1443 10.06
82a -10.7297 97a -1.6725 1.56
83a -10.5749 96a -1.7442 4.08
89a -7.4331 106a 0.6443 1.63
89a -7.4331 108a 0.7792 2.35
89a -7.4331 111a 1.0373 8.05
90a -7.2406 104a 0.5112 3.31
90a -7.2406 110a 0.8904 1.38
90a -7.2406 111a 1.0373 6.88

125 singlet∆E (eV): 7.74Osc. strength : 7.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 94a -2.4225 1.01
83a -10.5749 97a -1.6725 1.3
89a -7.4331 104a 0.5112 2.82
89a -7.4331 106a 0.6443 1.44
89a -7.4331 108a 0.7792 1.03
89a -7.4331 110a 0.8904 8.87
89a -7.4331 111a 1.0373 7.44
90a -7.2406 111a 1.0373 2.3
90a -7.2406 112a 1.1151 3.31
92a -7.1874 112a 1.1151 12.83

126 singlet∆E (eV): 7.75Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 95a -2.1443 2.52
89a -7.4331 103a 0.4334 1.08
89a -7.4331 109a 0.8553 3.21
89a -7.4331 110a 0.8904 32.04
89a -7.4331 111a 1.0373 7.19
90a -7.2406 104a 0.5112 1.09
90a -7.2406 110a 0.8904 1.01
90a -7.2406 111a 1.0373 8.96
90a -7.2406 112a 1.1151 6.43
92a -7.1874 106a 0.6443 1.05

127 singlet∆E (eV): 7.77Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 94a -2.4225 6.67
82a -10.7297 95a -2.1443 32.06
83a -10.5749 96a -1.7442 1.22
86a -8.8727 99a -0.2891 1.06
87a -8.7043 100a -0.1492 1.63
89a -7.4331 110a 0.8904 5.64
90a -7.2406 112a 1.1151 3.02
91a -7.2216 111a 1.0373 1.21
92a -7.1874 112a 1.1151 1.43
92a -7.1874 114a 1.3667 1.51

128 singlet∆E (eV): 7.79Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 94a -2.4225 14.41
82a -10.7297 95a -2.1443 9.84
89a -7.4331 106a 0.6443 1.08
89a -7.4331 107a 0.7446 1.05
89a -7.4331 109a 0.8553 1.78
89a -7.4331 110a 0.8904 3.14
89a -7.4331 111a 1.0373 15.61
92a -7.1874 113a 1.2944 2.15
92a -7.1874 114a 1.3667 4.31
93a -6.9237 113a 1.2944 4.18

129 singlet∆E (eV): 7.80Osc. strength : 6.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 94a -2.4225 61.11
82a -10.7297 95a -2.1443 11.79
82a -10.7297 97a -1.6725 1.53
83a -10.5749 94a -2.4225 3.31
83a -10.5749 96a -1.7442 3.28
93a -6.9237 117a 1.5487 2.01

130 singlet∆E (eV): 7.81Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 94a -2.4225 1.39
83a -10.5749 95a -2.1443 1.27
86a -8.8727 98a -0.4729 2.8
86a -8.8727 99a -0.2891 3.32
86a -8.8727 100a -0.1492 1.87
86a -8.8727 102a 0.1368 1.3
87a -8.7043 99a -0.2891 1.08
87a -8.7043 100a -0.1492 61.43
87a -8.7043 101a 0.0903 1.44
88a -8.4978 102a 0.1368 2.37

131 singlet∆E (eV): 7.83Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 99a -0.2891 1.69
86a -8.8727 100a -0.1492 1.18
87a -8.7043 99a -0.2891 1.39
87a -8.7043 100a -0.1492 4.53
88a -8.4978 99a -0.2891 3.16
88a -8.4978 100a -0.1492 2.5
88a -8.4978 101a 0.0903 6.1
91a -7.2216 110a 0.8904 2.4
91a -7.2216 113a 1.2944 16.36
91a -7.2216 115a 1.4236 6.33

132 singlet∆E (eV): 7.84Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 95a -2.1443 1.2
88a -8.4978 101a 0.0903 2.51
89a -7.4331 110a 0.8904 2.43
89a -7.4331 111a 1.0373 1.84
90a -7.2406 112a 1.1151 1.86
90a -7.2406 113a 1.2944 1.52
91a -7.2216 109a 0.8553 1.21
91a -7.2216 110a 0.8904 1.97
91a -7.2216 111a 1.0373 2.4
91a -7.2216 112a 1.1151 6.7

133 singlet∆E (eV): 7.84Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2406 112a 1.1151 5.6
91a -7.2216 106a 0.6443 1.14
91a -7.2216 108a 0.7792 5.38
91a -7.2216 111a 1.0373 1.54
91a -7.2216 112a 1.1151 59.16
91a -7.2216 116a 1.4902 2.57
91a -7.2216 118a 1.6553 1.45
92a -7.1874 112a 1.1151 1.44
92a -7.1874 113a 1.2944 6.09
92a -7.1874 114a 1.3667 1.23

134 singlet∆E (eV): 7.85Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 95a -2.1443 1.34
82a -10.7297 96a -1.7442 1.26
83a -10.5749 97a -1.6725 1.59
88a -8.4978 99a -0.2891 1.08
88a -8.4978 101a 0.0903 5.46
89a -7.4331 107a 0.7446 1.07
89a -7.4331 108a 0.7792 1.02
89a -7.4331 110a 0.8904 1.09
89a -7.4331 112a 1.1151 1.62
90a -7.2406 113a 1.2944 1.14

135 singlet∆E (eV): 7.87Osc. strength : 7.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 101a 0.0903 8.09
90a -7.2406 113a 1.2944 1.18
90a -7.2406 116a 1.4902 1.64
92a -7.1874 113a 1.2944 5.25
93a -6.9237 115a 1.4236 4.22
93a -6.9237 116a 1.4902 4.03
93a -6.9237 117a 1.5487 14.54
93a -6.9237 118a 1.6553 37.32

136 singlet∆E (eV): 7.88Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 98a -0.4729 1.21
86a -8.8727 100a -0.1492 1.27
87a -8.7043 100a -0.1492 1.49
87a -8.7043 102a 0.1368 1.34
88a -8.4978 98a -0.4729 5.07
88a -8.4978 99a -0.2891 1.27
88a -8.4978 101a 0.0903 14.45
88a -8.4978 102a 0.1368 38.02
88a -8.4978 103a 0.4334 6.07
88a -8.4978 106a 0.6443 1.62

137 singlet∆E (eV): 7.89Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 96a -1.7442 1.91
83a -10.5749 96a -1.7442 2.62
89a -7.4331 108a 0.7792 1.62
89a -7.4331 111a 1.0373 34.78
89a -7.4331 112a 1.1151 8
92a -7.1874 112a 1.1151 8.34
92a -7.1874 113a 1.2944 2.33
92a -7.1874 114a 1.3667 13.71
92a -7.1874 116a 1.4902 6.9
92a -7.1874 118a 1.6553 1.43

138 singlet∆E (eV): 7.90Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 98a -0.4729 2.09
86a -8.8727 99a -0.2891 1.79
86a -8.8727 101a 0.0903 1.71
87a -8.7043 101a 0.0903 1.33
88a -8.4978 98a -0.4729 1.31
88a -8.4978 101a 0.0903 22.24
88a -8.4978 102a 0.1368 28.95
90a -7.2406 113a 1.2944 1.07
90a -7.2406 116a 1.4902 1.16
93a -6.9237 118a 1.6553 3.14

139 singlet∆E (eV): 7.92Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 97a -1.6725 1.46
90a -7.2406 117a 1.5487 2.47
91a -7.2216 108a 0.7792 1.19
91a -7.2216 109a 0.8553 3.68
91a -7.2216 111a 1.0373 7.86
91a -7.2216 113a 1.2944 1.78
91a -7.2216 114a 1.3667 3.94
91a -7.2216 117a 1.5487 43.74
91a -7.2216 118a 1.6553 1.65
91a -7.2216 120a 1.7945 2.68

140 singlet∆E (eV): 7.92Osc. strength : 1.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4978 101a 0.0903 1.04
88a -8.4978 102a 0.1368 1.03
90a -7.2406 107a 0.7446 1.5
90a -7.2406 108a 0.7792 1.26
90a -7.2406 109a 0.8553 3.06
90a -7.2406 111a 1.0373 3.08
90a -7.2406 112a 1.1151 1.1
90a -7.2406 113a 1.2944 25.76
90a -7.2406 115a 1.4236 3.27
90a -7.2406 116a 1.4902 17.29

141 singlet∆E (eV): 7.93Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 96a -1.7442 4.78
82a -10.7297 97a -1.6725 1.41
83a -10.5749 96a -1.7442 1.07
83a -10.5749 97a -1.6725 9.79
89a -7.4331 109a 0.8553 1.54
89a -7.4331 113a 1.2944 1.63
89a -7.4331 117a 1.5487 1.3
90a -7.2406 116a 1.4902 1.15
90a -7.2406 117a 1.5487 3.29
91a -7.2216 111a 1.0373 1.82

142 singlet∆E (eV): 7.95Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 100a -0.1492 44.55
87a -8.7043 100a -0.1492 2.91
87a -8.7043 102a 0.1368 7.15
87a -8.7043 104a 0.5112 1.42
88a -8.4978 101a 0.0903 6.9
88a -8.4978 104a 0.5112 2.25
89a -7.4331 108a 0.7792 1.26
89a -7.4331 112a 1.1151 3.89
92a -7.1874 114a 1.3667 1.4
92a -7.1874 115a 1.4236 4

143 singlet∆E (eV): 7.97Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 96a -1.7442 2.17
87a -8.7043 101a 0.0903 1.23
89a -7.4331 112a 1.1151 52.46
89a -7.4331 114a 1.3667 3.21
89a -7.4331 115a 1.4236 1.87
92a -7.1874 114a 1.3667 2.49
92a -7.1874 116a 1.4902 7.76
92a -7.1874 118a 1.6553 5.46

144 singlet∆E (eV): 7.97Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 100a -0.1492 1.1
90a -7.2406 105a 0.5862 1.42
90a -7.2406 108a 0.7792 1.37
90a -7.2406 111a 1.0373 12.21
90a -7.2406 112a 1.1151 16.92
90a -7.2406 113a 1.2944 1.18
90a -7.2406 114a 1.3667 19.06
90a -7.2406 115a 1.4236 12.66
90a -7.2406 116a 1.4902 1.28
90a -7.2406 117a 1.5487 2.95

145 singlet∆E (eV): 7.98Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 95a -2.1443 3.67
82a -10.7297 96a -1.7442 2.78
83a -10.5749 96a -1.7442 1.01
83a -10.5749 97a -1.6725 3.67
86a -8.8727 100a -0.1492 11.88
87a -8.7043 100a -0.1492 1.36
87a -8.7043 101a 0.0903 2.66
89a -7.4331 108a 0.7792 1.4
89a -7.4331 111a 1.0373 2.14
89a -7.4331 112a 1.1151 1.06

146 singlet∆E (eV): 7.99Osc. strength : 1.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 95a -2.1443 1.24
82a -10.7297 95a -2.1443 3.18
83a -10.5749 96a -1.7442 11.85
89a -7.4331 113a 1.2944 1.14
89a -7.4331 114a 1.3667 3.27
89a -7.4331 115a 1.4236 1
90a -7.2406 112a 1.1151 1.72
90a -7.2406 114a 1.3667 2.26
90a -7.2406 116a 1.4902 1.02
91a -7.2216 111a 1.0373 3.09

147 singlet∆E (eV): 7.99Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 96a -1.7442 1.75
89a -7.4331 114a 1.3667 2.66
90a -7.2406 108a 0.7792 1.03
90a -7.2406 110a 0.8904 1.08
90a -7.2406 112a 1.1151 1.3
90a -7.2406 113a 1.2944 36.1
90a -7.2406 116a 1.4902 5.98
90a -7.2406 117a 1.5487 6.98
90a -7.2406 118a 1.6553 2.39
90a -7.2406 121a 1.9475 1.05

148 singlet∆E (eV): 8.00Osc. strength : 3.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 95a -2.1443 4.38
82a -10.7297 96a -1.7442 2.71
83a -10.5749 96a -1.7442 4.11
83a -10.5749 97a -1.6725 1.24
89a -7.4331 114a 1.3667 3.27
89a -7.4331 116a 1.4902 1.01
90a -7.2406 112a 1.1151 4.18
90a -7.2406 113a 1.2944 10.72
90a -7.2406 114a 1.3667 6.7
90a -7.2406 115a 1.4236 1.11

149 singlet∆E (eV): 8.02Osc. strength : 4.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4810 94a -2.4225 2.95
81a -11.0786 95a -2.1443 42.01
82a -10.7297 95a -2.1443 1.73
83a -10.5749 96a -1.7442 4.48
86a -8.8727 100a -0.1492 1.53
88a -8.4978 101a 0.0903 1.5
89a -7.4331 113a 1.2944 3.29
89a -7.4331 117a 1.5487 2.3
91a -7.2216 114a 1.3667 1.92
92a -7.1874 114a 1.3667 5.35

150 singlet∆E (eV): 8.03Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 95a -2.1443 2.22
86a -8.8727 100a -0.1492 8.21
86a -8.8727 101a 0.0903 4.9
87a -8.7043 101a 0.0903 6.68
87a -8.7043 102a 0.1368 4.11
89a -7.4331 109a 0.8553 1.08
89a -7.4331 110a 0.8904 2.6
89a -7.4331 112a 1.1151 3.08
89a -7.4331 113a 1.2944 11.9
89a -7.4331 114a 1.3667 1.22

151 singlet∆E (eV): 8.05Osc. strength : 3.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 95a -2.1443 12.24
83a -10.5749 97a -1.6725 1.64
84a -9.5162 98a -0.4729 1.1
85a -9.4455 98a -0.4729 3.57
86a -8.8727 101a 0.0903 1.68
86a -8.8727 102a 0.1368 2.15
87a -8.7043 101a 0.0903 24.42
88a -8.4978 99a -0.2891 1.2
89a -7.4331 110a 0.8904 1.01
89a -7.4331 113a 1.2944 1.21

152 singlet∆E (eV): 8.05Osc. strength : 4.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.7035 94a -2.4225 1.36
81a -11.0786 95a -2.1443 9.05
82a -10.7297 96a -1.7442 1.29
83a -10.5749 97a -1.6725 3.43
86a -8.8727 102a 0.1368 2.5
87a -8.7043 101a 0.0903 17.32
89a -7.4331 113a 1.2944 19.39
89a -7.4331 114a 1.3667 3.14
89a -7.4331 116a 1.4902 3.11
89a -7.4331 118a 1.6553 1.95

153 singlet∆E (eV): 8.06Osc. strength : 4.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 95a -2.1443 2.96
83a -10.5749 96a -1.7442 1.98
84a -9.5162 98a -0.4729 4.56
84a -9.5162 101a 0.0903 2.7
85a -9.4455 98a -0.4729 69.66
85a -9.4455 101a 0.0903 4.03
93a -6.9237 120a 1.7945 1.11

154 singlet∆E (eV): 8.08Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 97a -1.6725 1.68
86a -8.8727 100a -0.1492 1.46
87a -8.7043 101a 0.0903 1.45
87a -8.7043 102a 0.1368 1.16
89a -7.4331 113a 1.2944 2.15
89a -7.4331 115a 1.4236 1.47
90a -7.2406 110a 0.8904 1.26
90a -7.2406 115a 1.4236 1.1
90a -7.2406 116a 1.4902 1.89
90a -7.2406 117a 1.5487 1.08

155 singlet∆E (eV): 8.09Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 100a -0.1492 2.22
86a -8.8727 101a 0.0903 2.47
87a -8.7043 102a 0.1368 2.13
89a -7.4331 113a 1.2944 1.12
90a -7.2406 110a 0.8904 1.62
90a -7.2406 117a 1.5487 1.23
91a -7.2216 110a 0.8904 1.05
91a -7.2216 113a 1.2944 4.11
91a -7.2216 115a 1.4236 25.61
91a -7.2216 116a 1.4902 8.38

156 singlet∆E (eV): 8.09Osc. strength : 9.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 95a -2.1443 2.59
83a -10.5749 96a -1.7442 3.85
84a -9.5162 99a -0.2891 1.19
87a -8.7043 102a 0.1368 1.26
89a -7.4331 114a 1.3667 2.91
89a -7.4331 116a 1.4902 3.79
89a -7.4331 117a 1.5487 3.02
90a -7.2406 110a 0.8904 2.84
90a -7.2406 115a 1.4236 3.33
90a -7.2406 116a 1.4902 13.51

157 singlet∆E (eV): 8.10Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 100a -0.1492 5.36
86a -8.8727 101a 0.0903 5.46
86a -8.8727 103a 0.4334 1.31
87a -8.7043 101a 0.0903 8.88
87a -8.7043 102a 0.1368 20.85
87a -8.7043 103a 0.4334 1.34
89a -7.4331 113a 1.2944 1.2
89a -7.4331 117a 1.5487 2.97
91a -7.2216 113a 1.2944 1.53
91a -7.2216 115a 1.4236 5.75

158 singlet∆E (eV): 8.12Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 2
79a -11.7035 94a -2.4225 2.43
81a -11.0786 95a -2.1443 2.01
82a -10.7297 96a -1.7442 3.03
83a -10.5749 96a -1.7442 3.03
83a -10.5749 97a -1.6725 2.95
86a -8.8727 101a 0.0903 1.44
87a -8.7043 102a 0.1368 10.16
89a -7.4331 113a 1.2944 14.39
89a -7.4331 115a 1.4236 2.6

159 singlet∆E (eV): 8.13Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -11.0786 95a -2.1443 1.2
83a -10.5749 96a -1.7442 1.08
84a -9.5162 98a -0.4729 9.35
84a -9.5162 99a -0.2891 4.04
85a -9.4455 99a -0.2891 2.23
86a -8.8727 100a -0.1492 1.26
86a -8.8727 101a 0.0903 1.28
87a -8.7043 101a 0.0903 2.13
87a -8.7043 102a 0.1368 7.78
88a -8.4978 99a -0.2891 2.12

160 singlet∆E (eV): 8.14Osc. strength : 8.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 96a -1.7442 4.14
84a -9.5162 98a -0.4729 1.1
87a -8.7043 101a 0.0903 1.33
88a -8.4978 99a -0.2891 1.14
88a -8.4978 101a 0.0903 1.58
89a -7.4331 115a 1.4236 2.98
90a -7.2406 113a 1.2944 2.42
90a -7.2406 114a 1.3667 4.44
90a -7.2406 115a 1.4236 21.94
90a -7.2406 116a 1.4902 1.03

161 singlet∆E (eV): 8.16Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 98a -0.4729 7.3
88a -8.4978 103a 0.4334 1.63
88a -8.4978 104a 0.5112 1.59
89a -7.4331 114a 1.3667 1.85
89a -7.4331 117a 1.5487 1.06
90a -7.2406 114a 1.3667 3.71
90a -7.2406 115a 1.4236 9.34
90a -7.2406 117a 1.5487 3.55
91a -7.2216 116a 1.4902 2.08
93a -6.9237 120a 1.7945 1.41

162 singlet∆E (eV): 8.16Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.7035 94a -2.4225 1.25
83a -10.5749 96a -1.7442 1.84
84a -9.5162 98a -0.4729 1.96
89a -7.4331 113a 1.2944 2.29
89a -7.4331 115a 1.4236 1.16
89a -7.4331 117a 1.5487 2.78
90a -7.2406 116a 1.4902 3.31
90a -7.2406 117a 1.5487 5.66
91a -7.2216 113a 1.2944 12.6
91a -7.2216 115a 1.4236 15.47

163 singlet∆E (eV): 8.17Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.5749 96a -1.7442 7.54
86a -8.8727 101a 0.0903 1.76
86a -8.8727 102a 0.1368 1.33
87a -8.7043 101a 0.0903 1.08
87a -8.7043 102a 0.1368 1.4
89a -7.4331 112a 1.1151 2.55
89a -7.4331 113a 1.2944 2.71
89a -7.4331 115a 1.4236 4.41
89a -7.4331 116a 1.4902 1.16
89a -7.4331 117a 1.5487 1.47

164 singlet∆E (eV): 8.17Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.7035 94a -2.4225 6.6
83a -10.5749 96a -1.7442 1.71
84a -9.5162 98a -0.4729 5.81
86a -8.8727 101a 0.0903 3.88
87a -8.7043 101a 0.0903 1.19
89a -7.4331 113a 1.2944 1.8
90a -7.2406 113a 1.2944 1.56
90a -7.2406 115a 1.4236 4.55
90a -7.2406 116a 1.4902 6.67
90a -7.2406 117a 1.5487 3.51

165 singlet∆E (eV): 8.18Osc. strength : 6.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 96a -1.7442 2.27
84a -9.5162 98a -0.4729 17.35
85a -9.4455 98a -0.4729 1.31
85a -9.4455 101a 0.0903 1.09
86a -8.8727 101a 0.0903 5.89
87a -8.7043 101a 0.0903 2.07
87a -8.7043 102a 0.1368 3.98
89a -7.4331 112a 1.1151 1.19
89a -7.4331 114a 1.3667 5.29
89a -7.4331 115a 1.4236 1.74

166 singlet∆E (eV): 8.19Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 98a -0.4729 27.76
85a -9.4455 98a -0.4729 3.22
86a -8.8727 101a 0.0903 3.4
87a -8.7043 103a 0.4334 1.34
88a -8.4978 102a 0.1368 1.75
88a -8.4978 103a 0.4334 3.06
88a -8.4978 104a 0.5112 2.41
89a -7.4331 113a 1.2944 2.72
89a -7.4331 115a 1.4236 14.39
90a -7.2406 115a 1.4236 1.31

167 singlet∆E (eV): 8.19Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 4.74
77a -11.7298 95a -2.1443 3.2
79a -11.7035 94a -2.4225 8.35
80a -11.4810 94a -2.4225 5.2
83a -10.5749 97a -1.6725 1.33
86a -8.8727 101a 0.0903 5.74
86a -8.8727 102a 0.1368 1.14
89a -7.4331 113a 1.2944 3.04
89a -7.4331 114a 1.3667 1.37
89a -7.4331 116a 1.4902 1.46

168 singlet∆E (eV): 8.20Osc. strength : 6.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -12.2348 94a -2.4225 2.5
77a -11.7298 95a -2.1443 2.42
79a -11.7035 94a -2.4225 22.15
79a -11.7035 95a -2.1443 2.62
80a -11.4810 94a -2.4225 20.64
81a -11.0786 95a -2.1443 1.34
86a -8.8727 101a 0.0903 8.65
86a -8.8727 102a 0.1368 1.24
87a -8.7043 102a 0.1368 3.37
89a -7.4331 113a 1.2944 1.61

169 singlet∆E (eV): 8.21Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 4.8
77a -11.7298 95a -2.1443 2.69
79a -11.7035 94a -2.4225 2.86
80a -11.4810 94a -2.4225 31.9
86a -8.8727 101a 0.0903 2.14
89a -7.4331 115a 1.4236 4.15
89a -7.4331 117a 1.5487 1.05
92a -7.1874 119a 1.7479 3.02
93a -6.9237 116a 1.4902 1.12
93a -6.9237 121a 1.9475 1.77

170 singlet∆E (eV): 8.22Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 7.12
78a -11.7091 94a -2.4225 1.06
79a -11.7035 94a -2.4225 3.68
79a -11.7035 95a -2.1443 3.58
80a -11.4810 94a -2.4225 1.28
82a -10.7297 96a -1.7442 2.63
84a -9.5162 99a -0.2891 4.38
85a -9.4455 99a -0.2891 3.95
86a -8.8727 101a 0.0903 11.73
86a -8.8727 102a 0.1368 1.34

171 singlet∆E (eV): 8.22Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.7035 94a -2.4225 1.34
80a -11.4810 94a -2.4225 4.37
82a -10.7297 96a -1.7442 1.75
83a -10.5749 96a -1.7442 2.09
86a -8.8727 102a 0.1368 5.36
88a -8.4978 101a 0.0903 1.24
88a -8.4978 102a 0.1368 2.39
88a -8.4978 103a 0.4334 27.66
88a -8.4978 104a 0.5112 6.74
88a -8.4978 107a 0.7446 1.41

172 singlet∆E (eV): 8.23Osc. strength : 7.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 3.47
80a -11.4810 94a -2.4225 4.33
83a -10.5749 97a -1.6725 2.29
84a -9.5162 98a -0.4729 1.26
84a -9.5162 99a -0.2891 12.61
85a -9.4455 99a -0.2891 9.59
86a -8.8727 101a 0.0903 2.2
87a -8.7043 102a 0.1368 1.27
88a -8.4978 103a 0.4334 10.16
88a -8.4978 104a 0.5112 1.3

173 singlet∆E (eV): 8.23Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 5.87
78a -11.7091 94a -2.4225 1.92
78a -11.7091 95a -2.1443 1.26
79a -11.7035 94a -2.4225 4.28
79a -11.7035 95a -2.1443 3.61
80a -11.4810 94a -2.4225 6.4
82a -10.7297 96a -1.7442 9.31
82a -10.7297 97a -1.6725 4.32
83a -10.5749 96a -1.7442 10.63
83a -10.5749 97a -1.6725 5.67

174 singlet∆E (eV): 8.24Osc. strength : 7.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 20.6
77a -11.7298 95a -2.1443 2.39
78a -11.7091 94a -2.4225 1.98
79a -11.7035 95a -2.1443 4.61
79a -11.7035 97a -1.6725 1.03
80a -11.4810 94a -2.4225 1.26
82a -10.7297 96a -1.7442 13.09
83a -10.5749 97a -1.6725 6.2
84a -9.5162 99a -0.2891 13.04
85a -9.4455 99a -0.2891 6.3

175 singlet∆E (eV): 8.26Osc. strength : 7.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 2.94
77a -11.7298 95a -2.1443 1.66
79a -11.7035 94a -2.4225 2.59
80a -11.4810 94a -2.4225 3.92
82a -10.7297 96a -1.7442 8.5
83a -10.5749 97a -1.6725 21.26
86a -8.8727 101a 0.0903 1.2
87a -8.7043 102a 0.1368 1.74
89a -7.4331 113a 1.2944 1.37
89a -7.4331 114a 1.3667 2.5

176 singlet∆E (eV): 8.27Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 3.64
79a -11.7035 95a -2.1443 1.49
82a -10.7297 96a -1.7442 5.02
84a -9.5162 99a -0.2891 2.47
85a -9.4455 99a -0.2891 3.04
86a -8.8727 101a 0.0903 2.83
86a -8.8727 102a 0.1368 8.28
87a -8.7043 102a 0.1368 3.26
88a -8.4978 103a 0.4334 3.98
88a -8.4978 104a 0.5112 1.49

177 singlet∆E (eV): 8.27Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 99a -0.2891 1.22
85a -9.4455 99a -0.2891 1.4
86a -8.8727 102a 0.1368 15.47
87a -8.7043 101a 0.0903 1.13
88a -8.4978 103a 0.4334 2.08
88a -8.4978 105a 0.5862 2.3
89a -7.4331 114a 1.3667 2
89a -7.4331 115a 1.4236 8.74
89a -7.4331 116a 1.4902 7.23
89a -7.4331 117a 1.5487 2.59

178 singlet∆E (eV): 8.28Osc. strength : 9.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.7298 94a -2.4225 3.25
79a -11.7035 95a -2.1443 1.47
80a -11.4810 94a -2.4225 1.07
82a -10.7297 96a -1.7442 5.99
84a -9.5162 99a -0.2891 2.36
85a -9.4455 99a -0.2891 3
86a -8.8727 102a 0.1368 9.61
86a -8.8727 104a 0.5112 1.13
87a -8.7043 101a 0.0903 1.27
87a -8.7043 104a 0.5112 1.07

179 singlet∆E (eV): 8.30Osc. strength : 4.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 96a -1.7442 1.4
82a -10.7297 97a -1.6725 3.72
83a -10.5749 97a -1.6725 2.22
88a -8.4978 103a 0.4334 2.78
88a -8.4978 104a 0.5112 14.85
88a -8.4978 105a 0.5862 2.1
89a -7.4331 113a 1.2944 1.87
89a -7.4331 114a 1.3667 3.13
89a -7.4331 115a 1.4236 2.19
89a -7.4331 116a 1.4902 25.48

180 singlet∆E (eV): 8.30Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 97a -1.6725 5.98
83a -10.5749 97a -1.6725 1.33
85a -9.4455 99a -0.2891 2.5
88a -8.4978 99a -0.2891 1.58
88a -8.4978 101a 0.0903 1.6
88a -8.4978 103a 0.4334 4.65
88a -8.4978 105a 0.5862 3.37
89a -7.4331 113a 1.2944 1.89
89a -7.4331 114a 1.3667 8.84
89a -7.4331 115a 1.4236 4.23

181 singlet∆E (eV): 8.32Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 97a -1.6725 11.32
83a -10.5749 97a -1.6725 2.97
85a -9.4455 99a -0.2891 3.18
86a -8.8727 102a 0.1368 4.66
87a -8.7043 105a 0.5862 1.03
88a -8.4978 99a -0.2891 1.26
88a -8.4978 104a 0.5112 8.24
88a -8.4978 105a 0.5862 4.58
90a -7.2406 114a 1.3667 1.04
90a -7.2406 118a 1.6553 2.54

182 singlet∆E (eV): 8.33Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 102a 0.1368 13.98
87a -8.7043 102a 0.1368 1.84
87a -8.7043 105a 0.5862 1.65
88a -8.4978 104a 0.5112 24.13
88a -8.4978 105a 0.5862 5.56
89a -7.4331 114a 1.3667 1.3
89a -7.4331 116a 1.4902 9.7
90a -7.2406 118a 1.6553 2.2
91a -7.2216 114a 1.3667 1.39
91a -7.2216 118a 1.6553 1.39

183 singlet∆E (eV): 8.35Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 97a -1.6725 8.84
88a -8.4978 105a 0.5862 2.06
89a -7.4331 116a 1.4902 2.46
89a -7.4331 117a 1.5487 3.78
89a -7.4331 118a 1.6553 1.16
90a -7.2406 116a 1.4902 1.51
90a -7.2406 117a 1.5487 1.62
90a -7.2406 118a 1.6553 7.39
90a -7.2406 119a 1.7479 12.62
91a -7.2216 114a 1.3667 2.11

184 singlet∆E (eV): 8.36Osc. strength : 5.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 96a -1.7442 1.17
82a -10.7297 97a -1.6725 5.52
83a -10.5749 97a -1.6725 2.86
84a -9.5162 99a -0.2891 5.21
85a -9.4455 99a -0.2891 6.96
88a -8.4978 99a -0.2891 1.3
88a -8.4978 103a 0.4334 2.67
88a -8.4978 104a 0.5112 3.84
88a -8.4978 105a 0.5862 3.96
89a -7.4331 114a 1.3667 1.2

185 singlet∆E (eV): 8.37Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.7297 97a -1.6725 8.6
89a -7.4331 116a 1.4902 8.52
89a -7.4331 117a 1.5487 1.49
89a -7.4331 119a 1.7479 4.54
90a -7.2406 114a 1.3667 2.14
90a -7.2406 116a 1.4902 1.2
90a -7.2406 117a 1.5487 1.56
90a -7.2406 118a 1.6553 18.47
90a -7.2406 119a 1.7479 12.1
90a -7.2406 122a 2.0446 1.81

186 singlet∆E (eV): 8.37Osc. strength : 5.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.7091 94a -2.4225 2.7
80a -11.4810 95a -2.1443 1.19
82a -10.7297 97a -1.6725 20.16
85a -9.4455 99a -0.2891 2.95
86a -8.8727 102a 0.1368 1.37
88a -8.4978 104a 0.5112 2.36
88a -8.4978 105a 0.5862 3.51
89a -7.4331 114a 1.3667 2.12
89a -7.4331 118a 1.6553 2.99
89a -7.4331 120a 1.7945 1.31

187 singlet∆E (eV): 8.38Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 99a -0.2891 8.53
85a -9.4455 99a -0.2891 17.18
86a -8.8727 104a 0.5112 1.62
87a -8.7043 102a 0.1368 1.06
87a -8.7043 104a 0.5112 11.98
87a -8.7043 105a 0.5862 2.32
87a -8.7043 109a 0.8553 2.04
88a -8.4978 101a 0.0903 1
88a -8.4978 105a 0.5862 18.28
88a -8.4978 106a 0.6443 3.67

188 singlet∆E (eV): 8.40Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.5162 98a -0.4729 1.21
84a -9.5162 99a -0.2891 24.04
85a -9.4455 99a -0.2891 21.58
87a -8.7043 104a 0.5112 6.74
87a -8.7043 105a 0.5862 4.18
87a -8.7043 107a 0.7446 1.55
87a -8.7043 109a 0.8553 1.9
88a -8.4978 99a -0.2891 1.32
88a -8.4978 101a 0.0903 1.49
88a -8.4978 103a 0.4334 1.02

189 singlet∆E (eV): 8.41Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -12.2348 94a -2.4225 2.79
77a -11.7298 94a -2.4225 3.96
77a -11.7298 95a -2.1443 1.17
78a -11.7091 94a -2.4225 48.95
79a -11.7035 94a -2.4225 6.1
80a -11.4810 94a -2.4225 2.88
80a -11.4810 95a -2.1443 3.28
81a -11.0786 94a -2.4225 1.27
85a -9.4455 99a -0.2891 1.03
88a -8.4978 105a 0.5862 3.32

190 singlet∆E (eV): 8.42Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.8727 101a 0.0903 1.57
86a -8.8727 102a 0.1368 2.34
88a -8.4978 105a 0.5862 4.35
88a -8.4978 106a 0.6443 7.2
88a -8.4978 108a 0.7792 1.51
89a -7.4331 116a 1.4902 4.23
89a -7.4331 117a 1.5487 3.02
89a -7.4331 119a 1.7479 8.32
91a -7.2216 115a 1.4236 1.5
91a -7.2216 117a 1.5487 1.47

191 singlet∆E (eV): 8.42Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.7091 94a -2.4225 10.52
79a -11.7035 94a -2.4225 1.36
82a -10.7297 97a -1.6725 1.13
84a -9.5162 99a -0.2891 1.13
88a -8.4978 105a 0.5862 1.03
88a -8.4978 106a 0.6443 4.53
89a -7.4331 119a 1.7479 6.87
90a -7.2406 118a 1.6553 4.7
90a -7.2406 119a 1.7479 2.66
91a -7.2216 115a 1.4236 1.48

192 singlet∆E (eV): 8.44Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7043 104a 0.5112 4.56
87a -8.7043 105a 0.5862 1.02
88a -8.4978 106a 0.6443 6.22
88a -8.4978 108a 0.7792 2.02
88a -8.4978 110a 0.8904 1.3
89a -7.4331 113a 1.2944 1.8
89a -7.4331 117a 1.5487 1.61
89a -7.4331 118a 1.6553 14.53
89a -7.4331 121a 1.9475 1.05
89a -7.4331 122a 2.0446 1.22

193 singlet∆E (eV): 8.46Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7043 104a 0.5112 6.82
87a -8.7043 105a 0.5862 1.95
88a -8.4978 106a 0.6443 14.44
88a -8.4978 108a 0.7792 3.52
88a -8.4978 110a 0.8904 1.26
89a -7.4331 115a 1.4236 1.31
89a -7.4331 116a 1.4902 1.96
89a -7.4331 117a 1.5487 1.58
89a -7.4331 118a 1.6553 4.17
89a -7.4331 120a 1.7945 1.23

194 singlet∆E (eV): 8.46Osc. strength : 5.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4810 95a -2.1443 3.22
86a -8.8727 104a 0.5112 1.14
88a -8.4978 105a 0.5862 1.01
88a -8.4978 106a 0.6443 7.08
88a -8.4978 108a 0.7792 1.62
89a -7.4331 117a 1.5487 1.89
89a -7.4331 118a 1.6553 3.01
89a -7.4331 119a 1.7479 10.53
89a -7.4331 120a 1.7945 1.86
90a -7.2406 117a 1.5487 1.87

195 singlet∆E (eV): 8.47Osc. strength : 6.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -12.2348 95a -2.1443 1.17
80a -11.4810 95a -2.1443 21.89
82a -10.7297 97a -1.6725 1.13
88a -8.4978 106a 0.6443 1.95
89a -7.4331 118a 1.6553 5.41
90a -7.2406 119a 1.7479 3.74
90a -7.2406 120a 1.7945 9.49
90a -7.2406 121a 1.9475 4.26
90a -7.2406 122a 2.0446 1.38
92a -7.1874 121a 1.9475 2.45

196 singlet∆E (eV): 8.47Osc. strength : 6.69E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -12.2348 95a -2.1443 1.88
78a -11.7091 94a -2.4225 1.95
79a -11.7035 95a -2.1443 2.1
80a -11.4810 95a -2.1443 38.67
89a -7.4331 117a 1.5487 1.84
89a -7.4331 119a 1.7479 6.98
90a -7.2406 119a 1.7479 3.19
90a -7.2406 120a 1.7945 6.87
90a -7.2406 121a 1.9475 3.28
92a -7.1874 120a 1.7945 1.66

197 singlet∆E (eV): 8.48Osc. strength : 8.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.7091 94a -2.4225 1.08
80a -11.4810 95a -2.1443 6.11
86a -8.8727 104a 0.5112 1.08
87a -8.7043 104a 0.5112 1.08
87a -8.7043 105a 0.5862 2.9
87a -8.7043 107a 0.7446 1.61
88a -8.4978 106a 0.6443 5.49
88a -8.4978 108a 0.7792 1.78
89a -7.4331 118a 1.6553 1.32
90a -7.2406 119a 1.7479 1.75

198 singlet∆E (eV): 8.49Osc. strength : 6.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4810 95a -2.1443 2.56
86a -8.8727 100a -0.1492 1.02
86a -8.8727 101a 0.0903 8.87
86a -8.8727 104a 0.5112 1.06
86a -8.8727 105a 0.5862 2.74
86a -8.8727 107a 0.7446 1.08
87a -8.7043 101a 0.0903 1.15
87a -8.7043 103a 0.4334 50.65
87a -8.7043 105a 0.5862 2.07
87a -8.7043 108a 0.7792 1

199 singlet∆E (eV): 8.51Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.4810 95a -2.1443 1.7
86a -8.8727 102a 0.1368 1.41
86a -8.8727 104a 0.5112 2.31
86a -8.8727 109a 0.8553 1.06
87a -8.7043 103a 0.4334 6.83
87a -8.7043 106a 0.6443 1.78
87a -8.7043 107a 0.7446 1.48
89a -7.4331 114a 1.3667 1.73
89a -7.4331 118a 1.6553 21.08
89a -7.4331 119a 1.7479 2.35

200 singlet∆E (eV): 8.51Osc. strength : 2.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7043 103a 0.4334 1.51
88a -8.4978 105a 0.5862 2.23
88a -8.4978 106a 0.6443 2.15
89a -7.4331 118a 1.6553 1.38
89a -7.4331 119a 1.7479 1.3
90a -7.2406 116a 1.4902 6.07
90a -7.2406 117a 1.5487 1
90a -7.2406 118a 1.6553 4.34
90a -7.2406 119a 1.7479 6.96
90a -7.2406 120a 1.7945 11.54

Final results

Total Energy -1852.86715064 Eh
Final Single Point Energy -1852.7854505
CPCM Dielectric -0.36578639 Eh
Nuclear Repulsion 2463.85414985 Eh

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