GENERAL INFO

Title: /Principal_dataset/3a 3a-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328912
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H15ClN6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647156
S2 C20 1.648152
Cl3 C11 1.731036
N4 C23 1.440543
N4 H41 1.028138
N4 H27 1.024662
N4 H28 1.064501
N5 H29 1.072195
N5 H40 1.028109
N5 H30 1.025427
N5 C17 1.437068
O6 C26 1.231629
O7 C16 1.231298
C8 C15 1.508687
C8 H31 1.092864
C8 C12 1.518094
C8 C25 1.505178
C9 C10 1.386079
C9 H32 1.083077
C9 C11 1.383532
C10 C12 1.388423
C10 H33 1.083292
C11 C13 1.385194
C12 C14 1.392944
C13 C14 1.384348
C13 H34 1.082945
C14 H35 1.085357
C15 C16 1.447109
C15 C17 1.348466
C16 N18 1.369279
C17 N19 1.352521
N18 C20 1.359053
N18 H39 1.014909
N19 C20 1.361331
N19 H38 1.015546
N21 C23 1.349837
N21 H37 1.015434
N21 C22 1.362953
C22 N24 1.359169
C23 C25 1.349983
N24 H36 1.015329
N24 C26 1.370219
C25 C26 1.443704

Solvation input

CPCM Dielectric -0.38449221Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2314.52928635 Eh
Nuclear Repulsion 2848.03232569 Eh
Electronic Energy -5162.56161204 Eh
One Electron Energy -8785.00747584 Eh
Two Electron Energy 3622.44586379 Eh
Potential Energy -4621.26944181 Eh
Kinetic Energy 2306.74015546 Eh
Virial Ratio 2.00337668

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.72721 2.07837 -0.64884
y -5.65262 3.06189 -2.59073
z -4.65075 3.62520 -1.02556
μ [Debye] 7.27178

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -85.058590 0.00 0 0.0000
1 singlet -84.922627 3.70 29840 335.121 1.45E-04 -2.36E-02 3.88E-03 3.21E-02 4.01E-02
2 singlet -84.922026 3.72 29972 333.645 9.99E-05 -3.06E-02 5.49E-03 -1.12E-02 3.31E-02
3 singlet -84.911499 4.00 32283 309.768 2.68E-01 -1.38 8.08E-01 4.10E-01 1.65
4 singlet -84.907280 4.12 33208 301.131 4.18E-02 1.12E-01 -1.37E-01 -6.18E-01 6.43E-01
5 singlet -84.905460 4.17 33608 297.551 4.41E-03 1.51E-01 -1.41E-01 1.51E-02 2.07E-01
6 singlet -84.904224 4.20 33879 295.169 1.34E-03 -1.41E-02 9.58E-02 6.10E-02 1.14E-01
7 singlet -84.903924 4.21 33945 294.597 3.00E-03 1.66E-02 -7.40E-02 -1.52E-01 1.70E-01
8 singlet -84.898765 4.35 35077 285.088 2.03E-02 -4.27E-01 -1.14E-02 9.25E-02 4.37E-01
9 singlet -84.895680 4.43 35754 279.688 1.45E-02 -1.71E-01 -2.97E-02 3.21E-01 3.65E-01
10 singlet -84.893275 4.50 36282 275.620 2.71E-03 -1.37E-01 2.74E-02 7.17E-02 1.57E-01
11 singlet -84.891493 4.55 36673 272.681 4.53E-02 6.25E-01 -7.81E-02 -1.00E-01 6.37E-01
12 singlet -84.890433 4.58 36906 270.961 7.81E-02 -8.18E-01 7.73E-02 1.41E-01 8.34E-01
13 singlet -84.883314 4.77 38468 259.956 3.29E-01 1.62 -2.23E-01 -3.74E-01 1.67
14 singlet -84.882410 4.79 38667 258.622 8.83E-03 -2.35E-01 1.14E-02 -1.39E-01 2.74E-01
15 singlet -84.878979 4.89 39420 253.682 2.41E-01 -1.36 3.19E-01 2.58E-01 1.42
16 singlet -84.876298 4.96 40008 249.950 2.68E-01 5.27E-01 -1.18E-01 1.38 1.48
17 singlet -84.873446 5.04 40634 246.100 2.98E-03 2.80E-02 -4.47E-02 -1.46E-01 1.55E-01
18 singlet -84.873241 5.04 40679 245.829 2.08E-02 -1.54E-01 1.09E-01 3.64E-01 4.10E-01
19 singlet -84.872812 5.06 40773 245.261 1.13E-01 4.54E-01 -5.60E-02 -8.39E-01 9.56E-01
20 singlet -84.870885 5.11 41196 242.743 2.24E-02 2.98E-01 -5.76E-02 2.94E-01 4.23E-01
21 singlet -84.868895 5.16 41633 240.196 2.66E-01 7.18E-02 7.66E-03 -1.45 1.45
22 singlet -84.866432 5.23 42174 237.117 1.81E-02 3.34E-01 -6.86E-02 -1.58E-01 3.76E-01
23 singlet -84.865276 5.26 42427 235.699 1.87E-01 1.10 -4.86E-01 9.72E-02 1.20
24 singlet -84.856872 5.49 44272 225.880 1.23E-02 2.20E-01 2.05E-01 -2.92E-02 3.02E-01
25 singlet -84.856333 5.50 44390 225.277 2.64E-03 -4.46E-02 9.32E-02 9.44E-02 1.40E-01
26 singlet -84.855287 5.53 44620 224.119 1.01E-03 -4.63E-02 4.17E-02 6.01E-02 8.66E-02
27 singlet -84.853828 5.57 44940 222.522 5.24E-04 1.88E-02 -1.04E-02 -5.81E-02 6.19E-02
28 singlet -84.852523 5.61 45226 221.113 5.80E-03 1.60E-02 5.87E-02 1.96E-01 2.05E-01
29 singlet -84.851743 5.63 45397 220.279 2.45E-02 -1.27E-01 -1.64E-01 -3.66E-01 4.21E-01
30 singlet -84.850024 5.68 45775 218.464 1.44E-03 -7.97E-02 4.65E-02 4.30E-02 1.01E-01
31 singlet -84.849607 5.69 45866 218.028 9.84E-03 1.24E-01 -1.45E-01 -1.84E-01 2.65E-01
32 singlet -84.848010 5.73 46217 216.374 2.98E-02 1.60E-01 7.88E-02 4.24E-01 4.60E-01
33 singlet -84.847658 5.74 46294 216.013 2.35E-02 1.48E-02 -1.58E-01 -3.77E-01 4.09E-01
34 singlet -84.846268 5.78 46599 214.598 1.38E-03 3.28E-02 2.28E-02 9.04E-02 9.89E-02
35 singlet -84.845871 5.79 46686 214.198 1.15E-02 -4.45E-02 1.07E-01 -2.60E-01 2.85E-01
36 singlet -84.842727 5.87 47376 211.078 1.07E-02 -1.45E-01 1.06E-01 2.04E-01 2.72E-01
37 singlet -84.842397 5.88 47449 210.756 5.89E-03 1.24E-01 -1.14E-01 -1.10E-01 2.02E-01
38 singlet -84.841973 5.89 47542 210.344 4.49E-02 -2.77E-01 -4.83E-01 3.31E-02 5.58E-01
39 singlet -84.840968 5.92 47762 209.373 7.61E-02 -3.39E-01 -8.81E-02 -6.33E-01 7.24E-01
40 singlet -84.840781 5.93 47803 209.193 2.68E-02 2.52E-02 -3.45E-01 -2.53E-01 4.29E-01
41 singlet -84.839738 5.96 48032 208.196 1.67E-02 1.78E-01 2.60E-01 1.21E-01 3.38E-01
42 singlet -84.839330 5.97 48122 207.808 5.00E-03 1.44E-01 1.02E-01 -5.31E-02 1.85E-01
43 singlet -84.838803 5.98 48237 207.310 3.65E-02 -1.59E-01 -4.71E-01 -3.79E-02 4.99E-01
44 singlet -84.837175 6.02 48595 205.786 2.96E-02 1.67E-01 -9.02E-02 4.05E-01 4.48E-01
45 singlet -84.834012 6.11 49289 202.888 2.36E-02 -2.87E-01 2.64E-01 7.32E-02 3.97E-01
46 singlet -84.832745 6.15 49567 201.749 1.56E-03 -3.86E-02 -7.66E-02 5.48E-02 1.01E-01
47 singlet -84.831910 6.17 49750 201.006 6.08E-02 -3.94E-01 3.72E-01 3.29E-01 6.34E-01
48 singlet -84.828397 6.26 50521 197.939 7.23E-02 -1.66E-01 4.89E-01 4.51E-01 6.86E-01
49 singlet -84.827095 6.30 50807 196.825 2.02E-01 2.88E-01 -1.09 -1.90E-01 1.14
50 singlet -84.826386 6.32 50963 196.224 3.77E-03 2.67E-02 -1.24E-01 -9.05E-02 1.56E-01
51 singlet -84.824705 6.36 51332 194.814 2.36E-03 8.29E-02 3.20E-02 -8.52E-02 1.23E-01
52 singlet -84.822769 6.42 51757 193.214 7.98E-02 1.81E-01 -5.59E-01 -4.02E-01 7.12E-01
53 singlet -84.822401 6.43 51837 192.913 1.93E-02 -3.28E-01 3.36E-02 1.16E-01 3.50E-01
54 singlet -84.821530 6.45 52028 192.205 6.73E-03 -2.05E-01 1.93E-02 7.76E-03 2.06E-01
55 singlet -84.820573 6.48 52238 191.432 3.51E-02 -1.40E-01 3.99E-01 2.05E-01 4.70E-01
56 singlet -84.819934 6.49 52379 190.919 5.09E-02 9.47E-02 -5.15E-01 -2.14E-01 5.65E-01
57 singlet -84.819497 6.51 52475 190.571 3.54E-03 -1.24E-01 7.71E-02 2.62E-02 1.49E-01
58 singlet -84.819190 6.51 52542 190.326 1.28E-02 4.44E-02 2.78E-01 3.66E-02 2.84E-01
59 singlet -84.818955 6.52 52593 190.140 2.16E-01 -1.65E-01 1.06 4.30E-01 1.16
60 singlet -84.818387 6.54 52718 189.690 2.72E-02 2.12E-01 -3.25E-01 1.36E-01 4.12E-01
61 singlet -84.817762 6.55 52855 189.197 1.66E-02 2.86E-01 -1.35E-01 -5.69E-02 3.21E-01
62 singlet -84.816974 6.57 53028 188.581 1.36E-02 -2.91E-01 2.03E-03 -2.19E-03 2.91E-01
63 singlet -84.815248 6.62 53407 187.243 3.78E-02 -2.72E-03 3.89E-01 2.85E-01 4.82E-01
64 singlet -84.815122 6.63 53435 187.146 3.62E-01 1.48 2.00E-01 -3.84E-02 1.49
65 singlet -84.814813 6.63 53503 186.909 9.40E-02 -4.42E-01 5.85E-01 2.00E-01 7.60E-01
66 singlet -84.814255 6.65 53625 186.482 1.48E-02 2.71E-01 -8.59E-02 1.01E-01 3.02E-01
67 singlet -84.813373 6.67 53819 185.811 1.54E-03 7.41E-02 -4.84E-02 3.99E-02 9.72E-02
68 singlet -84.813041 6.68 53892 185.560 2.87E-02 1.14E-03 -4.76E-02 -4.16E-01 4.19E-01
69 singlet -84.812274 6.70 54060 184.982 3.10E-02 -1.18E-01 -2.04E-01 -3.64E-01 4.34E-01
70 singlet -84.811622 6.72 54203 184.493 2.69E-03 -5.29E-02 -1.16E-01 -5.36E-03 1.27E-01
71 singlet -84.811408 6.73 54250 184.334 1.83E-03 6.38E-02 -8.36E-02 6.94E-03 1.05E-01
72 singlet -84.810764 6.74 54391 183.855 2.53E-02 -2.58E-01 -1.91E-01 -2.23E-01 3.91E-01
73 singlet -84.809756 6.77 54612 183.110 3.13E-04 5.10E-03 -3.83E-02 -1.97E-02 4.34E-02
74 singlet -84.809336 6.78 54705 182.802 5.20E-03 1.14E-01 1.03E-01 -8.76E-02 1.77E-01
75 singlet -84.809037 6.79 54770 182.582 1.68E-02 -4.25E-02 1.21E-01 -2.90E-01 3.17E-01
76 singlet -84.808968 6.79 54785 182.532 1.99E-02 8.51E-02 1.26E-02 -3.35E-01 3.46E-01
77 singlet -84.807543 6.83 55098 181.496 1.90E-02 -3.11E-01 1.25E-01 -3.36E-02 3.37E-01
78 singlet -84.805928 6.88 55453 180.336 4.90E-02 -1.38E-01 -1.39E-01 -5.02E-01 5.39E-01
79 singlet -84.805559 6.89 55534 180.073 7.41E-02 2.07E-01 1.76E-01 6.04E-01 6.62E-01
80 singlet -84.804260 6.92 55819 179.153 5.98E-01 -5.09E-01 -5.51E-01 -1.72 1.87
81 singlet -84.803052 6.95 56084 178.306 2.44E-02 -2.66E-02 -1.24E-01 -3.56E-01 3.78E-01
82 singlet -84.802651 6.96 56172 178.027 1.34E-01 3.83E-01 1.74E-01 7.82E-01 8.88E-01
83 singlet -84.802469 6.97 56212 177.901 2.54E-02 6.39E-02 9.31E-02 3.69E-01 3.86E-01
84 singlet -84.802154 6.98 56281 177.682 2.54E-02 1.00E-01 1.74E-01 3.29E-01 3.85E-01
85 singlet -84.801237 7.00 56482 177.049 9.06E-03 -9.88E-02 1.95E-01 6.89E-02 2.29E-01
86 singlet -84.801141 7.01 56503 176.983 1.40E-02 2.13E-01 8.67E-02 1.69E-01 2.85E-01
87 singlet -84.801091 7.01 56514 176.948 3.42E-03 -1.02E-01 8.60E-02 -4.47E-02 1.41E-01
88 singlet -84.800683 7.02 56604 176.668 4.47E-03 1.05E-01 1.13E-01 4.55E-02 1.61E-01
89 singlet -84.800404 7.03 56665 176.477 9.60E-03 -6.69E-02 -1.01E-01 -2.02E-01 2.36E-01
90 singlet -84.799337 7.05 56899 175.751 2.76E-03 -9.64E-02 7.07E-02 -4.13E-02 1.26E-01
91 singlet -84.799263 7.06 56915 175.701 9.13E-04 -5.74E-03 -6.82E-02 2.44E-02 7.26E-02
92 singlet -84.798990 7.06 56975 175.516 1.60E-02 -2.94E-01 -4.98E-02 -5.65E-02 3.04E-01
93 singlet -84.798734 7.07 57032 175.343 3.95E-03 1.49E-01 1.45E-02 1.41E-02 1.51E-01
94 singlet -84.798503 7.08 57082 175.188 3.56E-02 -2.54E-01 -8.86E-02 -3.64E-01 4.53E-01
95 singlet -84.798354 7.08 57115 175.087 9.40E-03 -1.83E-02 -1.93E-01 -1.28E-01 2.32E-01
96 singlet -84.797505 7.10 57301 174.518 2.29E-03 3.76E-02 -6.64E-02 -8.57E-02 1.14E-01
97 singlet -84.797018 7.12 57408 174.193 6.88E-03 -3.40E-02 -1.77E-01 -8.15E-02 1.98E-01
98 singlet -84.796981 7.12 57416 174.168 1.08E-04 1.06E-02 -5.74E-03 2.17E-02 2.48E-02
99 singlet -84.796880 7.12 57439 174.101 8.23E-03 -1.26E-01 -1.65E-01 -6.21E-02 2.17E-01
100 singlet -84.796345 7.14 57556 173.746 2.46E-02 8.23E-02 -1.56E-01 -3.31E-01 3.75E-01
101 singlet -84.795442 7.16 57754 173.150 4.40E-02 -1.82E-01 -4.07E-01 2.25E-01 5.00E-01
102 singlet -84.794814 7.18 57892 172.738 1.71E-02 -4.83E-02 9.12E-02 -2.94E-01 3.12E-01
103 singlet -84.793748 7.21 58126 172.042 1.03E-02 1.85E-01 9.37E-02 1.22E-01 2.41E-01
104 singlet -84.793365 7.22 58210 171.794 1.77E-02 1.62E-02 6.62E-02 3.09E-01 3.17E-01
105 singlet -84.793171 7.22 58253 171.668 1.50E-02 -1.82E-01 -1.82E-01 -1.35E-01 2.91E-01
106 singlet -84.792794 7.23 58335 171.425 6.31E-03 -1.26E-01 -1.26E-01 6.02E-02 1.88E-01
107 singlet -84.792513 7.24 58397 171.244 8.28E-03 1.36E-01 -1.12E-01 -1.23E-01 2.16E-01
108 singlet -84.792387 7.24 58424 171.163 2.00E-03 -1.78E-02 9.42E-02 -4.59E-02 1.06E-01
109 singlet -84.792147 7.25 58477 171.008 2.48E-02 8.56E-02 -2.11E-01 -2.96E-01 3.74E-01
110 singlet -84.791786 7.26 58556 170.777 3.51E-03 6.14E-02 -1.15E-01 5.14E-02 1.40E-01
111 singlet -84.791641 7.26 58588 170.684 4.61E-03 5.04E-02 5.23E-02 1.43E-01 1.61E-01
112 singlet -84.790195 7.30 58906 169.765 1.09E-02 -1.57E-01 -1.43E-01 1.26E-01 2.47E-01
113 singlet -84.789987 7.31 58951 169.633 9.47E-04 6.38E-02 -3.22E-02 -1.32E-02 7.27E-02
114 singlet -84.789615 7.32 59033 169.399 8.58E-03 1.01E-01 1.69E-01 -9.36E-02 2.18E-01
115 singlet -84.788951 7.34 59179 168.982 3.91E-03 -1.32E-01 5.71E-02 -3.06E-02 1.47E-01
116 singlet -84.788679 7.34 59238 168.811 3.38E-03 -5.04E-02 5.72E-02 1.13E-01 1.37E-01
117 singlet -84.788381 7.35 59304 168.625 9.28E-03 -2.19E-01 2.02E-02 -5.26E-02 2.26E-01
118 singlet -84.787923 7.37 59404 168.340 4.87E-03 -1.46E-01 4.12E-02 6.30E-02 1.64E-01
119 singlet -84.787576 7.37 59480 168.124 2.77E-03 -2.10E-02 1.69E-02 1.20E-01 1.23E-01
120 singlet -84.786995 7.39 59608 167.765 1.25E-02 -7.59E-02 -6.04E-03 -2.52E-01 2.63E-01
121 singlet -84.786799 7.40 59651 167.644 5.08E-03 -5.05E-02 1.54E-01 -3.92E-02 1.67E-01
122 singlet -84.786584 7.40 59698 167.511 7.98E-03 -1.95E-01 7.40E-02 1.72E-02 2.09E-01
123 singlet -84.785166 7.44 60009 166.642 1.23E-03 4.60E-02 2.88E-03 -6.79E-02 8.21E-02
124 singlet -84.784787 7.45 60092 166.412 1.49E-03 8.76E-02 2.06E-02 -8.71E-03 9.04E-02
125 singlet -84.784602 7.46 60133 166.300 1.59E-03 -8.50E-03 6.43E-02 -6.71E-02 9.34E-02
126 singlet -84.783435 7.49 60389 165.594 5.79E-03 3.54E-02 7.59E-02 1.56E-01 1.77E-01
127 singlet -84.783297 7.49 60419 165.511 7.11E-03 1.90E-01 4.74E-02 1.99E-02 1.96E-01
128 singlet -84.782653 7.51 60561 165.125 1.13E-02 1.86E-01 -2.60E-03 1.64E-01 2.48E-01
129 singlet -84.782309 7.52 60636 164.919 2.77E-02 -6.09E-02 -2.99E-01 -2.39E-01 3.88E-01
130 singlet -84.782141 7.52 60673 164.819 3.00E-03 5.13E-03 1.27E-01 -5.23E-03 1.27E-01
131 singlet -84.781889 7.53 60729 164.669 1.59E-02 -1.84E-01 2.28E-01 -1.64E-02 2.94E-01
132 singlet -84.781281 7.55 60862 164.308 1.59E-02 -1.85E-01 -1.04E-01 2.01E-01 2.93E-01
133 singlet -84.780545 7.57 61023 163.873 9.08E-03 -1.79E-01 1.29E-01 1.34E-02 2.21E-01
134 singlet -84.780380 7.57 61060 163.776 1.76E-02 1.87E-01 2.19E-01 -1.08E-01 3.08E-01
135 singlet -84.780064 7.58 61129 163.590 3.33E-02 1.41E-01 -3.98E-01 -2.28E-02 4.23E-01
136 singlet -84.779515 7.59 61250 163.268 4.99E-04 -1.43E-02 4.30E-02 2.50E-02 5.17E-02
137 singlet -84.779344 7.60 61287 163.168 7.95E-04 1.31E-02 -6.57E-03 -6.37E-02 6.53E-02
138 singlet -84.778958 7.61 61372 162.943 1.16E-02 -2.09E-01 1.13E-01 -7.45E-02 2.49E-01
139 singlet -84.778748 7.61 61418 162.821 2.93E-03 -9.99E-02 7.29E-02 2.02E-02 1.25E-01
140 singlet -84.778483 7.62 61476 162.666 2.37E-02 2.71E-01 -1.93E-01 1.26E-01 3.56E-01
141 singlet -84.777900 7.64 61604 162.329 4.85E-04 1.43E-02 3.15E-02 3.73E-02 5.09E-02
142 singlet -84.777769 7.64 61633 162.253 4.78E-03 3.22E-02 -1.42E-01 -6.42E-02 1.59E-01
143 singlet -84.777424 7.65 61709 162.054 1.70E-02 2.63E-01 9.01E-02 1.14E-01 3.01E-01
144 singlet -84.777315 7.65 61732 161.991 2.67E-03 3.29E-02 -1.09E-01 3.26E-02 1.19E-01
145 singlet -84.777087 7.66 61783 161.860 1.66E-02 1.74E-01 -2.40E-01 2.53E-02 2.98E-01
146 singlet -84.776692 7.67 61869 161.633 1.91E-02 1.65E-01 2.72E-01 -7.38E-03 3.19E-01
147 singlet -84.776332 7.68 61948 161.427 2.50E-02 -1.49E-01 -2.49E-01 2.20E-01 3.65E-01
148 singlet -84.775913 7.69 62040 161.188 6.69E-03 -8.05E-02 -1.31E-01 -1.08E-01 1.88E-01
149 singlet -84.775651 7.70 62098 161.038 7.72E-03 -1.63E-01 9.87E-02 -6.72E-02 2.02E-01
150 singlet -84.775345 7.71 62165 160.865 3.61E-03 -7.72E-03 4.12E-02 1.31E-01 1.38E-01
151 singlet -84.775078 7.71 62223 160.713 1.44E-02 -1.49E-01 -2.14E-01 8.93E-02 2.76E-01
152 singlet -84.774541 7.73 62341 160.409 1.89E-03 7.62E-02 1.81E-02 6.24E-02 1.00E-01
153 singlet -84.774215 7.74 62413 160.225 1.31E-02 2.56E-01 -2.22E-02 -5.51E-02 2.63E-01
154 singlet -84.773718 7.75 62522 159.946 3.03E-02 -8.24E-02 -2.25E-01 -3.19E-01 3.99E-01
155 singlet -84.773478 7.76 62575 159.811 2.09E-02 -2.61E-01 1.86E-01 -8.48E-02 3.32E-01
156 singlet -84.773200 7.77 62636 159.655 3.94E-03 -4.32E-03 -1.08E-01 -9.48E-02 1.43E-01
157 singlet -84.773023 7.77 62674 159.557 2.46E-03 -3.37E-03 -2.26E-02 1.11E-01 1.13E-01
158 singlet -84.772406 7.79 62810 159.212 5.83E-03 1.27E-01 3.84E-02 1.12E-01 1.74E-01
159 singlet -84.772051 7.80 62888 159.015 4.29E-02 -4.74E-01 1.10E-02 8.40E-04 4.74E-01
160 singlet -84.771454 7.81 63019 158.685 6.15E-02 3.77E-01 -1.04E-01 -4.10E-01 5.67E-01
161 singlet -84.771096 7.82 63097 158.487 7.81E-03 1.68E-01 -1.29E-02 -1.10E-01 2.01E-01
162 singlet -84.770507 7.84 63227 158.163 1.60E-03 9.05E-02 1.30E-02 -2.29E-03 9.15E-02
163 singlet -84.770414 7.84 63247 158.112 1.93E-02 2.87E-01 1.24E-01 -4.96E-02 3.17E-01
164 singlet -84.770309 7.84 63270 158.054 4.99E-03 -1.13E-01 1.10E-01 -3.10E-02 1.61E-01
165 singlet -84.770023 7.85 63333 157.897 2.04E-02 -3.23E-01 1.99E-02 3.25E-02 3.25E-01
166 singlet -84.769358 7.87 63479 157.535 2.80E-03 -1.09E-01 -4.29E-02 2.82E-02 1.20E-01
167 singlet -84.769199 7.87 63514 157.448 6.85E-03 -9.15E-03 -1.80E-01 -5.34E-02 1.88E-01
168 singlet -84.769038 7.88 63549 157.361 5.16E-02 -3.79E-01 -3.25E-01 1.34E-01 5.17E-01
169 singlet -84.768803 7.89 63601 157.233 2.61E-02 -2.57E-01 2.57E-01 -5.37E-02 3.68E-01
170 singlet -84.768344 7.90 63701 156.984 1.43E-02 -1.67E-01 -2.14E-01 1.55E-02 2.72E-01
171 singlet -84.767602 7.92 63864 156.584 9.53E-03 -2.79E-02 -2.19E-01 -1.26E-02 2.21E-01
172 singlet -84.767515 7.92 63883 156.537 1.47E-02 -2.61E-01 8.30E-02 -2.80E-02 2.76E-01
173 singlet -84.766985 7.93 64000 156.253 3.38E-03 -2.25E-02 -3.64E-02 -1.24E-01 1.32E-01
174 singlet -84.766860 7.94 64027 156.186 5.47E-03 1.05E-01 2.72E-02 1.27E-01 1.67E-01
175 singlet -84.766795 7.94 64041 156.151 2.37E-03 4.47E-03 -9.25E-02 6.00E-02 1.10E-01
176 singlet -84.766158 7.96 64181 155.811 1.79E-02 8.11E-02 9.89E-02 -2.74E-01 3.03E-01
177 singlet -84.765928 7.96 64232 155.688 1.49E-02 -1.01E-01 2.09E-01 1.50E-01 2.77E-01
178 singlet -84.765421 7.98 64343 155.419 1.01E-02 5.48E-02 -9.84E-02 1.98E-01 2.27E-01
179 singlet -84.765208 7.98 64390 155.306 3.43E-02 3.19E-02 -1.78E-01 -3.77E-01 4.18E-01
180 singlet -84.764722 8.00 64496 155.049 2.72E-02 -6.45E-03 1.09E-01 3.56E-01 3.72E-01
181 singlet -84.764500 8.00 64545 154.932 2.48E-03 1.05E-01 -2.59E-02 -3.10E-02 1.12E-01
182 singlet -84.763933 8.02 64669 154.634 8.58E-02 -4.54E-01 4.10E-01 2.48E-01 6.61E-01
183 singlet -84.763543 8.03 64755 154.430 5.11E-02 -1.19E-01 4.80E-01 1.21E-01 5.09E-01
184 singlet -84.762977 8.04 64879 154.134 4.35E-02 8.26E-02 4.17E-01 1.98E-01 4.70E-01
185 singlet -84.762751 8.05 64929 154.016 7.03E-03 1.58E-01 -4.70E-02 -9.17E-02 1.88E-01
186 singlet -84.762682 8.05 64944 153.980 1.16E-02 -1.42E-01 1.68E-01 1.03E-01 2.43E-01
187 singlet -84.762462 8.06 64992 153.866 5.32E-03 1.34E-01 -9.01E-02 2.58E-02 1.64E-01
188 singlet -84.762034 8.07 65086 153.644 1.10E-02 -1.10E-01 1.17E-01 1.72E-01 2.36E-01
189 singlet -84.761653 8.08 65170 153.447 6.68E-03 -1.42E-01 3.13E-02 1.12E-01 1.83E-01
190 singlet -84.761566 8.08 65189 153.402 1.60E-02 4.41E-02 -1.11E-01 -2.57E-01 2.84E-01
191 singlet -84.761196 8.09 65270 153.211 7.52E-03 1.61E-01 7.45E-02 7.95E-02 1.94E-01
192 singlet -84.760979 8.10 65318 153.099 3.03E-02 3.41E-01 -1.89E-01 -1.49E-02 3.91E-01
193 singlet -84.760550 8.11 65412 152.879 1.12E-02 2.05E-01 -5.70E-03 1.19E-01 2.37E-01
194 singlet -84.760149 8.12 65500 152.673 5.93E-02 3.21E-01 2.93E-01 3.29E-01 5.46E-01
195 singlet -84.760048 8.12 65522 152.622 1.08E-02 2.19E-01 1.97E-02 -7.56E-02 2.32E-01
196 singlet -84.759722 8.13 65594 152.456 2.34E-02 -1.01E-01 1.58E-01 2.86E-01 3.42E-01
197 singlet -84.759333 8.14 65679 152.257 3.44E-02 7.20E-02 -4.06E-01 4.74E-02 4.15E-01
198 singlet -84.759023 8.15 65747 152.099 9.88E-03 1.36E-01 -1.58E-01 7.64E-02 2.22E-01
199 singlet -84.758552 8.16 65850 151.861 4.80E-02 -1.11E-01 -3.92E-01 -2.70E-01 4.89E-01
200 singlet -84.758328 8.17 65900 151.747 2.89E-02 3.35E-01 7.01E-02 -1.64E-01 3.80E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.70Osc. strength : 1.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3058 105a -2.4027 4.19
101a -7.3058 107a -1.7513 1.82
102a -7.2604 105a -2.4027 43.21
102a -7.2604 106a -2.1326 5.72
102a -7.2604 107a -1.7513 16.43
102a -7.2604 108a -1.6683 10.93
103a -7.2351 105a -2.4027 11.2
103a -7.2351 107a -1.7513 2.63
104a -7.1352 105a -2.4027 1.02

2 singlet∆E (eV): 3.72Osc. strength : 9.99E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2604 105a -2.4027 10.9
102a -7.2604 107a -1.7513 1.75
102a -7.2604 108a -1.6683 1.27
103a -7.2351 105a -2.4027 42.91
103a -7.2351 106a -2.1326 11.51
103a -7.2351 107a -1.7513 2.98
103a -7.2351 108a -1.6683 27.13

3 singlet∆E (eV): 4.00Osc. strength : 2.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 106a -2.1326 2.88
101a -7.3058 106a -2.1326 2.43
102a -7.2604 105a -2.4027 1.18
104a -7.1352 105a -2.4027 87.1
104a -7.1352 107a -1.7513 1.96

4 singlet∆E (eV): 4.12Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 107a -1.7513 1.11
101a -7.3058 105a -2.4027 57.68
101a -7.3058 106a -2.1326 2.21
101a -7.3058 107a -1.7513 2.36
102a -7.2604 105a -2.4027 6.22
102a -7.2604 106a -2.1326 1.52
102a -7.2604 107a -1.7513 1.74
103a -7.2351 105a -2.4027 1.65
104a -7.1352 106a -2.1326 19.38

5 singlet∆E (eV): 4.17Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 105a -2.4027 6.15
101a -7.3058 105a -2.4027 1.93
101a -7.3058 107a -1.7513 2.65
102a -7.2604 105a -2.4027 9.78
102a -7.2604 106a -2.1326 9.29
102a -7.2604 107a -1.7513 21.38
102a -7.2604 108a -1.6683 4.16
103a -7.2351 105a -2.4027 1.57
103a -7.2351 106a -2.1326 1.02
103a -7.2351 107a -1.7513 2.83

6 singlet∆E (eV): 4.20Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 105a -2.4027 4.71
101a -7.3058 105a -2.4027 10.67
102a -7.2604 105a -2.4027 2.64
102a -7.2604 106a -2.1326 3.68
102a -7.2604 107a -1.7513 15.5
103a -7.2351 105a -2.4027 2.78
103a -7.2351 106a -2.1326 21.01
103a -7.2351 107a -1.7513 3.11
103a -7.2351 108a -1.6683 18.44
104a -7.1352 106a -2.1326 13.1

7 singlet∆E (eV): 4.21Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 105a -2.4027 3.59
101a -7.3058 105a -2.4027 12.37
101a -7.3058 106a -2.1326 1.2
101a -7.3058 107a -1.7513 1.1
102a -7.2604 106a -2.1326 12.16
102a -7.2604 107a -1.7513 2.38
102a -7.2604 108a -1.6683 6.38
103a -7.2351 105a -2.4027 5.3
103a -7.2351 106a -2.1326 11.9
103a -7.2351 107a -1.7513 15.5

8 singlet∆E (eV): 4.35Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 105a -2.4027 19.82
101a -7.3058 106a -2.1326 56.8
102a -7.2604 105a -2.4027 2.21
102a -7.2604 106a -2.1326 6.56
104a -7.1352 105a -2.4027 2.62
104a -7.1352 106a -2.1326 6.14

9 singlet∆E (eV): 4.43Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 105a -2.4027 55.57
101a -7.3058 105a -2.4027 3.25
101a -7.3058 106a -2.1326 22.2
102a -7.2604 106a -2.1326 1.45
104a -7.1352 106a -2.1326 11.62

10 singlet∆E (eV): 4.50Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2604 105a -2.4027 4.38
102a -7.2604 106a -2.1326 4.72
103a -7.2351 105a -2.4027 31.1
103a -7.2351 106a -2.1326 48.47
103a -7.2351 107a -1.7513 2.07
103a -7.2351 108a -1.6683 6.99

11 singlet∆E (eV): 4.55Osc. strength : 4.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 105a -2.4027 2.13
100a -7.5067 106a -2.1326 20.72
101a -7.3058 105a -2.4027 3.81
101a -7.3058 106a -2.1326 4.11
102a -7.2604 105a -2.4027 11.06
102a -7.2604 106a -2.1326 41.22
102a -7.2604 107a -1.7513 5.45
102a -7.2604 108a -1.6683 1.18
103a -7.2351 105a -2.4027 1.66
103a -7.2351 106a -2.1326 2.07

12 singlet∆E (eV): 4.58Osc. strength : 7.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 106a -2.1326 58.31
101a -7.3058 106a -2.1326 6.29
102a -7.2604 105a -2.4027 6.99
102a -7.2604 106a -2.1326 12.21
103a -7.2351 106a -2.1326 1.32
104a -7.1352 105a -2.4027 1.7
104a -7.1352 107a -1.7513 8.11

13 singlet∆E (eV): 4.77Osc. strength : 3.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 105a -2.4027 3.81
100a -7.5067 106a -2.1326 11.61
104a -7.1352 107a -1.7513 78.21

14 singlet∆E (eV): 4.79Osc. strength : 8.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 105a -2.4027 94.07
104a -7.1352 107a -1.7513 2.56

15 singlet∆E (eV): 4.89Osc. strength : 2.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 106a -2.1326 1.39
101a -7.3058 107a -1.7513 49.65
101a -7.3058 108a -1.6683 1.99
102a -7.2604 107a -1.7513 2.87
103a -7.2351 107a -1.7513 1.36
104a -7.1352 108a -1.6683 37.01

16 singlet∆E (eV): 4.96Osc. strength : 2.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 107a -1.7513 3.87
101a -7.3058 105a -2.4027 1.35
101a -7.3058 107a -1.7513 25.18
101a -7.3058 108a -1.6683 13.46
102a -7.2604 107a -1.7513 5.2
102a -7.2604 108a -1.6683 2.62
103a -7.2351 107a -1.7513 1.04
104a -7.1352 107a -1.7513 1.48
104a -7.1352 108a -1.6683 37.96

17 singlet∆E (eV): 5.04Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 106a -2.1326 1.76
101a -7.3058 108a -1.6683 3.38
102a -7.2604 107a -1.7513 7.28
103a -7.2351 107a -1.7513 59.91
103a -7.2351 108a -1.6683 23.4
104a -7.1352 108a -1.6683 1.29

18 singlet∆E (eV): 5.04Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 106a -2.1326 79.34
101a -7.3058 108a -1.6683 9.87
102a -7.2604 108a -1.6683 3.18
103a -7.2351 107a -1.7513 3.76
104a -7.1352 108a -1.6683 1.89

19 singlet∆E (eV): 5.06Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 106a -2.1326 16.88
100a -7.5067 107a -1.7513 4.2
101a -7.3058 107a -1.7513 2.67
101a -7.3058 108a -1.6683 48.4
102a -7.2604 108a -1.6683 12.43
103a -7.2351 107a -1.7513 1.65
104a -7.1352 108a -1.6683 10.14

20 singlet∆E (eV): 5.11Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 107a -1.7513 1.33
101a -7.3058 107a -1.7513 4.7
101a -7.3058 108a -1.6683 15.03
102a -7.2604 107a -1.7513 16.17
102a -7.2604 108a -1.6683 54.29
103a -7.2351 108a -1.6683 5.41

21 singlet∆E (eV): 5.16Osc. strength : 2.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 109a -1.0048 2.37
100a -7.5067 105a -2.4027 2.7
100a -7.5067 107a -1.7513 72.8
100a -7.5067 109a -1.0048 1.62
101a -7.3058 107a -1.7513 2.12
101a -7.3058 108a -1.6683 1.85
101a -7.3058 109a -1.0048 2.31
104a -7.1352 108a -1.6683 1.67
104a -7.1352 109a -1.0048 1.78

22 singlet∆E (eV): 5.23Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 107a -1.7513 1.17
99a -7.9533 109a -1.0048 15.27
99a -7.9533 110a -0.8456 8.34
100a -7.5067 107a -1.7513 8.3
100a -7.5067 108a -1.6683 6.84
100a -7.5067 109a -1.0048 6.33
100a -7.5067 110a -0.8456 6.34
101a -7.3058 108a -1.6683 1.08
101a -7.3058 109a -1.0048 8.82
101a -7.3058 110a -0.8456 14.83

23 singlet∆E (eV): 5.26Osc. strength : 1.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6608 105a -2.4027 3.24
100a -7.5067 108a -1.6683 83.34
101a -7.3058 110a -0.8456 2.06

24 singlet∆E (eV): 5.49Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4201 106a -2.1326 1.73
97a -8.8718 106a -2.1326 1.55
98a -8.6608 105a -2.4027 80.32
99a -7.9533 107a -1.7513 1.77
100a -7.5067 108a -1.6683 3.52
104a -7.1352 109a -1.0048 1.22

25 singlet∆E (eV): 5.50Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6608 109a -1.0048 1.01
99a -7.9533 109a -1.0048 1.2
100a -7.5067 109a -1.0048 2.28
101a -7.3058 109a -1.0048 3.47
102a -7.2604 109a -1.0048 1.85
104a -7.1352 109a -1.0048 84
104a -7.1352 110a -0.8456 1.97

26 singlet∆E (eV): 5.53Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4617 105a -2.4027 3.49
94a -9.4617 106a -2.1326 2.93
94a -9.4617 107a -1.7513 1.7
97a -8.8718 105a -2.4027 1.84
99a -7.9533 107a -1.7513 83.32

27 singlet∆E (eV): 5.57Osc. strength : 5.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4201 105a -2.4027 28.69
95a -9.4201 106a -2.1326 41.56
95a -9.4201 107a -1.7513 7.86
95a -9.4201 108a -1.6683 5.57
97a -8.8718 105a -2.4027 4.63
98a -8.6608 105a -2.4027 2.41
98a -8.6608 106a -2.1326 2.41

28 singlet∆E (eV): 5.61Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 105a -2.4027 1.46
93a -9.9044 106a -2.1326 1.39
94a -9.4617 105a -2.4027 33.5
94a -9.4617 106a -2.1326 26.62
94a -9.4617 107a -1.7513 10.14
97a -8.8718 105a -2.4027 16.24
99a -7.9533 107a -1.7513 4.56

29 singlet∆E (eV): 5.63Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4617 105a -2.4027 5.46
94a -9.4617 106a -2.1326 3.56
94a -9.4617 107a -1.7513 1.75
95a -9.4201 105a -2.4027 1.74
95a -9.4201 106a -2.1326 1.48
97a -8.8718 105a -2.4027 58.56
98a -8.6608 105a -2.4027 1.32
98a -8.6608 106a -2.1326 5.27
99a -7.9533 107a -1.7513 5.91
99a -7.9533 108a -1.6683 1.9

30 singlet∆E (eV): 5.68Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 105a -2.4027 3.24
99a -7.9533 108a -1.6683 74.28
104a -7.1352 110a -0.8456 17.2

31 singlet∆E (eV): 5.69Osc. strength : 9.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 108a -1.6683 19.9
99a -7.9533 110a -0.8456 1.1
101a -7.3058 109a -1.0048 1.49
101a -7.3058 110a -0.8456 8.87
102a -7.2604 110a -0.8456 1.95
104a -7.1352 110a -0.8456 59.61
104a -7.1352 111a -0.4613 1.04

32 singlet∆E (eV): 5.73Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6608 106a -2.1326 7.6
99a -7.9533 109a -1.0048 1.4
100a -7.5067 109a -1.0048 3.56
101a -7.3058 109a -1.0048 11.96
101a -7.3058 110a -0.8456 4.01
103a -7.2351 109a -1.0048 66.49

33 singlet∆E (eV): 5.74Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6608 106a -2.1326 10.38
99a -7.9533 109a -1.0048 1.46
100a -7.5067 109a -1.0048 5.49
101a -7.3058 109a -1.0048 32.77
101a -7.3058 110a -0.8456 3.23
102a -7.2604 109a -1.0048 11.8
103a -7.2351 109a -1.0048 29.4

34 singlet∆E (eV): 5.78Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6608 106a -2.1326 5.15
100a -7.5067 109a -1.0048 1.61
101a -7.3058 109a -1.0048 22.59
102a -7.2604 109a -1.0048 67.36
103a -7.2351 109a -1.0048 1.04

35 singlet∆E (eV): 5.79Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 105a -2.4027 5.87
97a -8.8718 107a -1.7513 1.3
98a -8.6608 106a -2.1326 58.38
98a -8.6608 108a -1.6683 1.13
100a -7.5067 109a -1.0048 6.1
101a -7.3058 109a -1.0048 2.73
102a -7.2604 109a -1.0048 14.91

36 singlet∆E (eV): 5.87Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 112a -0.1730 3.07
101a -7.3058 112a -0.1730 4.14
102a -7.2604 110a -0.8456 4.59
103a -7.2351 110a -0.8456 2.97
104a -7.1352 111a -0.4613 72.19
104a -7.1352 112a -0.1730 3.18
104a -7.1352 113a 0.0486 1.51

37 singlet∆E (eV): 5.88Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 109a -1.0048 1.41
101a -7.3058 110a -0.8456 2.35
102a -7.2604 110a -0.8456 2.9
102a -7.2604 111a -0.4613 1.53
102a -7.2604 112a -0.1730 4.41
103a -7.2351 110a -0.8456 55.28
103a -7.2351 111a -0.4613 14.6
103a -7.2351 112a -0.1730 4.79
103a -7.2351 113a 0.0486 2.4
104a -7.1352 111a -0.4613 4

38 singlet∆E (eV): 5.89Osc. strength : 4.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3058 110a -0.8456 2.47
102a -7.2604 110a -0.8456 48.94
102a -7.2604 111a -0.4613 18.78
102a -7.2604 112a -0.1730 2.26
102a -7.2604 114a 0.0770 3.1
103a -7.2351 110a -0.8456 6.02
103a -7.2351 111a -0.4613 1.42
103a -7.2351 112a -0.1730 7.31
103a -7.2351 113a 0.0486 1.44
104a -7.1352 111a -0.4613 2.02

39 singlet∆E (eV): 5.92Osc. strength : 7.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 106a -2.1326 1.1
99a -7.9533 109a -1.0048 1.04
99a -7.9533 110a -0.8456 4.72
100a -7.5067 109a -1.0048 34.19
100a -7.5067 110a -0.8456 7.28
101a -7.3058 110a -0.8456 31.16
101a -7.3058 111a -0.4613 6.66
101a -7.3058 112a -0.1730 1.01
104a -7.1352 110a -0.8456 1.58
104a -7.1352 112a -0.1730 3.47

40 singlet∆E (eV): 5.93Osc. strength : 2.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 106a -2.1326 74.12
97a -8.8718 107a -1.7513 1.44
97a -8.8718 108a -1.6683 3.42
98a -8.6608 107a -1.7513 11.73
98a -8.6608 108a -1.6683 1.25

41 singlet∆E (eV): 5.96Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 110a -0.8456 1.45
101a -7.3058 110a -0.8456 1.12
102a -7.2604 112a -0.1730 4.66
103a -7.2351 110a -0.8456 30.12
103a -7.2351 111a -0.4613 36.37
103a -7.2351 112a -0.1730 12.41
103a -7.2351 113a 0.0486 5.22

42 singlet∆E (eV): 5.97Osc. strength : 5.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 109a -1.0048 3.82
99a -7.9533 110a -0.8456 1.58
100a -7.5067 109a -1.0048 15.6
100a -7.5067 110a -0.8456 16.3
100a -7.5067 111a -0.4613 2.98
101a -7.3058 111a -0.4613 11.18
102a -7.2604 110a -0.8456 5.5
102a -7.2604 111a -0.4613 15.56
102a -7.2604 112a -0.1730 2.02
102a -7.2604 114a 0.0770 1.87

43 singlet∆E (eV): 5.98Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 109a -1.0048 1.08
100a -7.5067 109a -1.0048 4.24
100a -7.5067 110a -0.8456 2.68
101a -7.3058 110a -0.8456 4.85
101a -7.3058 111a -0.4613 10.37
101a -7.3058 112a -0.1730 1.32
101a -7.3058 114a 0.0770 1.38
102a -7.2604 110a -0.8456 28.27
102a -7.2604 111a -0.4613 21.77
102a -7.2604 112a -0.1730 4.84

44 singlet∆E (eV): 6.02Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 109a -1.0048 2.66
100a -7.5067 109a -1.0048 2.95
100a -7.5067 110a -0.8456 41.88
100a -7.5067 111a -0.4613 3.06
101a -7.3058 110a -0.8456 7.22
101a -7.3058 111a -0.4613 20.59
102a -7.2604 110a -0.8456 1.07
102a -7.2604 111a -0.4613 1.9
104a -7.1352 112a -0.1730 10.05

45 singlet∆E (eV): 6.11Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4201 105a -2.4027 58.27
95a -9.4201 106a -2.1326 19.02
95a -9.4201 107a -1.7513 2.62
95a -9.4201 108a -1.6683 8.69
97a -8.8718 107a -1.7513 1.77
98a -8.6608 107a -1.7513 1.56
98a -8.6608 108a -1.6683 3.17

46 singlet∆E (eV): 6.15Osc. strength : 1.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4617 105a -2.4027 2.11
94a -9.4617 106a -2.1326 1.3
98a -8.6608 107a -1.7513 1.16
100a -7.5067 111a -0.4613 26.18
100a -7.5067 112a -0.1730 2.44
101a -7.3058 111a -0.4613 21.06
101a -7.3058 113a 0.0486 4.62
101a -7.3058 114a 0.0770 1.7
102a -7.2604 111a -0.4613 2.08
102a -7.2604 112a -0.1730 1.02

47 singlet∆E (eV): 6.17Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 106a -2.1326 1.02
94a -9.4617 105a -2.4027 40.39
94a -9.4617 106a -2.1326 22.25
94a -9.4617 107a -1.7513 10.36
94a -9.4617 108a -1.6683 2.89
97a -8.8718 107a -1.7513 2.76
98a -8.6608 107a -1.7513 6.06
98a -8.6608 108a -1.6683 2.63
100a -7.5067 111a -0.4613 1.72
101a -7.3058 111a -0.4613 2.1

48 singlet∆E (eV): 6.26Osc. strength : 7.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4617 105a -2.4027 6.97
94a -9.4617 106a -2.1326 2.73
94a -9.4617 107a -1.7513 1.16
97a -8.8718 106a -2.1326 1.56
97a -8.8718 108a -1.6683 1.5
98a -8.6608 107a -1.7513 38.34
98a -8.6608 108a -1.6683 39.22

49 singlet∆E (eV): 6.30Osc. strength : 2.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4201 105a -2.4027 4.44
97a -8.8718 106a -2.1326 4.68
97a -8.8718 107a -1.7513 6.1
97a -8.8718 108a -1.6683 3.03
98a -8.6608 106a -2.1326 1.18
98a -8.6608 107a -1.7513 31.77
98a -8.6608 108a -1.6683 35.14
103a -7.2351 111a -0.4613 1.04

50 singlet∆E (eV): 6.32Osc. strength : 3.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 105a -2.4027 97.62

51 singlet∆E (eV): 6.36Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 111a -0.4613 15.14
100a -7.5067 113a 0.0486 1.66
101a -7.3058 112a -0.1730 15.36
101a -7.3058 114a 0.0770 3.82
102a -7.2604 112a -0.1730 1.37
104a -7.1352 111a -0.4613 7.9
104a -7.1352 112a -0.1730 27.08
104a -7.1352 114a 0.0770 11.14
104a -7.1352 117a 0.4554 1.04
104a -7.1352 118a 0.5472 1.59

52 singlet∆E (eV): 6.42Osc. strength : 7.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4617 105a -2.4027 1.38
95a -9.4201 106a -2.1326 1.61
95a -9.4201 108a -1.6683 1.3
97a -8.8718 106a -2.1326 1.28
97a -8.8718 107a -1.7513 57.5
97a -8.8718 108a -1.6683 1.59
98a -8.6608 108a -1.6683 8.04
102a -7.2604 112a -0.1730 1.28
102a -7.2604 114a 0.0770 1.05
103a -7.2351 111a -0.4613 8.54

53 singlet∆E (eV): 6.43Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 107a -1.7513 13.39
102a -7.2604 111a -0.4613 7.62
102a -7.2604 112a -0.1730 1.87
103a -7.2351 111a -0.4613 29.55
103a -7.2351 112a -0.1730 31.91
103a -7.2351 113a 0.0486 3.48
103a -7.2351 118a 0.5472 2.96

54 singlet∆E (eV): 6.45Osc. strength : 6.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 111a -0.4613 6.19
100a -7.5067 112a -0.1730 4.87
100a -7.5067 114a 0.0770 1.91
101a -7.3058 111a -0.4613 15.66
101a -7.3058 112a -0.1730 5.01
101a -7.3058 113a 0.0486 2.21
101a -7.3058 114a 0.0770 6.51
101a -7.3058 116a 0.3938 1.69
101a -7.3058 117a 0.4554 2.27
104a -7.1352 111a -0.4613 1.13

55 singlet∆E (eV): 6.48Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4201 106a -2.1326 16.46
95a -9.4201 107a -1.7513 11.23
95a -9.4201 108a -1.6683 21.29
97a -8.8718 108a -1.6683 16.67
102a -7.2604 111a -0.4613 7.52
102a -7.2604 112a -0.1730 6.67
102a -7.2604 114a 0.0770 4.74
103a -7.2351 111a -0.4613 1.82
103a -7.2351 114a 0.0770 1.3
104a -7.1352 113a 0.0486 1.53

56 singlet∆E (eV): 6.49Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4201 106a -2.1326 7.95
95a -9.4201 107a -1.7513 6.74
95a -9.4201 108a -1.6683 13.23
97a -8.8718 107a -1.7513 6.63
101a -7.3058 111a -0.4613 1.02
101a -7.3058 114a 0.0770 1.19
102a -7.2604 111a -0.4613 18.01
102a -7.2604 112a -0.1730 17.86
102a -7.2604 114a 0.0770 9.28
102a -7.2604 116a 0.3938 1.48

57 singlet∆E (eV): 6.51Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 111a -0.4613 3.08
100a -7.5067 115a 0.3297 7.52
100a -7.5067 116a 0.3938 7.43
100a -7.5067 117a 0.4554 1.53
100a -7.5067 119a 0.6504 1.22
101a -7.3058 113a 0.0486 1.15
101a -7.3058 115a 0.3297 19.84
101a -7.3058 116a 0.3938 4.7
101a -7.3058 117a 0.4554 1.89
101a -7.3058 119a 0.6504 1.58

58 singlet∆E (eV): 6.51Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 107a -1.7513 1.95
94a -9.4617 106a -2.1326 30.5
94a -9.4617 107a -1.7513 48.83
94a -9.4617 108a -1.6683 8.59
97a -8.8718 108a -1.6683 3.92

59 singlet∆E (eV): 6.52Osc. strength : 2.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4617 107a -1.7513 2.79
95a -9.4201 106a -2.1326 2.64
95a -9.4201 107a -1.7513 3.63
95a -9.4201 108a -1.6683 7.08
97a -8.8718 106a -2.1326 2.76
97a -8.8718 108a -1.6683 52.75
98a -8.6608 105a -2.4027 1.19
101a -7.3058 112a -0.1730 3.81
102a -7.2604 111a -0.4613 1.6
102a -7.2604 112a -0.1730 2.01

60 singlet∆E (eV): 6.54Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 108a -1.6683 4.71
100a -7.5067 114a 0.0770 1.16
100a -7.5067 115a 0.3297 3.51
101a -7.3058 112a -0.1730 24.95
101a -7.3058 113a 0.0486 2.03
101a -7.3058 114a 0.0770 3.09
101a -7.3058 116a 0.3938 1.46
101a -7.3058 118a 0.5472 1.06
102a -7.2604 112a -0.1730 2.2
102a -7.2604 114a 0.0770 2.15

61 singlet∆E (eV): 6.55Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 109a -1.0048 3.22
100a -7.5067 110a -0.8456 1.4
100a -7.5067 111a -0.4613 25.14
100a -7.5067 112a -0.1730 2.57
100a -7.5067 115a 0.3297 2.66
101a -7.3058 112a -0.1730 15.81
101a -7.3058 115a 0.3297 3.01
101a -7.3058 116a 0.3938 1.13
101a -7.3058 117a 0.4554 1.23
102a -7.2604 112a -0.1730 5.69

62 singlet∆E (eV): 6.57Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 106a -2.1326 94.24
99a -7.9533 109a -1.0048 1.25

63 singlet∆E (eV): 6.62Osc. strength : 3.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 107a -1.7513 1.03
100a -7.5067 111a -0.4613 1.5
101a -7.3058 112a -0.1730 1.41
101a -7.3058 113a 0.0486 5.83
102a -7.2604 112a -0.1730 24.08
102a -7.2604 113a 0.0486 2.3
102a -7.2604 114a 0.0770 35.41
102a -7.2604 115a 0.3297 1.95
102a -7.2604 118a 0.5472 3.21
102a -7.2604 119a 0.6504 1.39

64 singlet∆E (eV): 6.62Osc. strength : 3.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 110a -0.8456 1.59
96a -9.2434 106a -2.1326 3.05
99a -7.9533 109a -1.0048 32.14
99a -7.9533 110a -0.8456 9.14
99a -7.9533 112a -0.1730 2.79
100a -7.5067 109a -1.0048 1.54
100a -7.5067 110a -0.8456 10.26
100a -7.5067 111a -0.4613 1.69
100a -7.5067 112a -0.1730 1.25
101a -7.3058 110a -0.8456 6.92

65 singlet∆E (eV): 6.63Osc. strength : 9.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 108a -1.6683 2.5
101a -7.3058 112a -0.1730 3.69
101a -7.3058 114a 0.0770 9.38
103a -7.2351 112a -0.1730 6.95
103a -7.2351 113a 0.0486 27.17
103a -7.2351 114a 0.0770 3.23
103a -7.2351 115a 0.3297 5.63
103a -7.2351 116a 0.3938 6.95
103a -7.2351 117a 0.4554 2.66
103a -7.2351 120a 0.7255 8.24

66 singlet∆E (eV): 6.65Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 109a -1.0048 2.1
99a -7.9533 111a -0.4613 1.69
100a -7.5067 111a -0.4613 1.4
100a -7.5067 113a 0.0486 5.52
101a -7.3058 111a -0.4613 1.23
101a -7.3058 112a -0.1730 2.65
101a -7.3058 114a 0.0770 25.49
102a -7.2604 112a -0.1730 2.04
102a -7.2604 113a 0.0486 4.79
103a -7.2351 112a -0.1730 1.37

67 singlet∆E (eV): 6.67Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 111a -0.4613 2.38
100a -7.5067 112a -0.1730 10.06
100a -7.5067 113a 0.0486 5.75
100a -7.5067 114a 0.0770 2.61
101a -7.3058 111a -0.4613 1.07
101a -7.3058 112a -0.1730 5.71
101a -7.3058 113a 0.0486 29.48
101a -7.3058 114a 0.0770 1.64
101a -7.3058 115a 0.3297 2.22
101a -7.3058 117a 0.4554 1.53

68 singlet∆E (eV): 6.68Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 110a -0.8456 8.33
99a -7.9533 111a -0.4613 59.32
99a -7.9533 113a 0.0486 7.63
99a -7.9533 114a 0.0770 3.26
100a -7.5067 112a -0.1730 5.02
100a -7.5067 113a 0.0486 1.98
104a -7.1352 115a 0.3297 1.69

69 singlet∆E (eV): 6.70Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 111a -0.4613 5.92
100a -7.5067 112a -0.1730 36.33
101a -7.3058 113a 0.0486 8.82
102a -7.2604 119a 0.6504 2.7
102a -7.2604 120a 0.7255 1.02
104a -7.1352 113a 0.0486 9.77
104a -7.1352 114a 0.0770 12.72
104a -7.1352 118a 0.5472 1.84
104a -7.1352 119a 0.6504 1.97

70 singlet∆E (eV): 6.72Osc. strength : 2.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 112a -0.1730 5.09
101a -7.3058 114a 0.0770 1.4
101a -7.3058 119a 0.6504 4.17
101a -7.3058 120a 0.7255 1.32
101a -7.3058 121a 0.7648 2.25
102a -7.2604 112a -0.1730 3.08
102a -7.2604 113a 0.0486 1.17
102a -7.2604 114a 0.0770 3.03
102a -7.2604 115a 0.3297 1.76
102a -7.2604 118a 0.5472 1.21

71 singlet∆E (eV): 6.73Osc. strength : 1.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2604 113a 0.0486 1.49
102a -7.2604 120a 0.7255 3.98
102a -7.2604 121a 0.7648 1.09
103a -7.2351 112a -0.1730 6.56
103a -7.2351 113a 0.0486 16.48
103a -7.2351 114a 0.0770 4.6
103a -7.2351 119a 0.6504 4.24
103a -7.2351 120a 0.7255 45.92
103a -7.2351 121a 0.7648 6.58

72 singlet∆E (eV): 6.74Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 111a -0.4613 2.17
100a -7.5067 112a -0.1730 1.9
100a -7.5067 113a 0.0486 10.52
100a -7.5067 119a 0.6504 1.34
101a -7.3058 112a -0.1730 1.34
101a -7.3058 113a 0.0486 1.99
101a -7.3058 114a 0.0770 8.63
101a -7.3058 115a 0.3297 2.22
101a -7.3058 116a 0.3938 4.02
101a -7.3058 117a 0.4554 1.56

73 singlet∆E (eV): 6.77Osc. strength : 3.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 105a -2.4027 90.76
94a -9.4617 105a -2.4027 2.24
95a -9.4201 105a -2.4027 1.05

74 singlet∆E (eV): 6.78Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 105a -2.4027 1.02
101a -7.3058 113a 0.0486 1.05
102a -7.2604 114a 0.0770 4.2
102a -7.2604 120a 0.7255 1.59
103a -7.2351 112a -0.1730 2.9
103a -7.2351 114a 0.0770 53.54
103a -7.2351 115a 0.3297 5.17
103a -7.2351 117a 0.4554 1.93
103a -7.2351 118a 0.5472 3.42
103a -7.2351 119a 0.6504 1.07

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 113a 0.0486 1.37
100a -7.5067 114a 0.0770 1.12
100a -7.5067 120a 0.7255 1.25
101a -7.3058 113a 0.0486 5.08
101a -7.3058 114a 0.0770 2.8
101a -7.3058 118a 0.5472 1.34
101a -7.3058 119a 0.6504 1.99
101a -7.3058 121a 0.7648 2.36
102a -7.2604 112a -0.1730 1.92
102a -7.2604 113a 0.0486 37.07

76 singlet∆E (eV): 6.79Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 112a -0.1730 6.15
100a -7.5067 114a 0.0770 1.03
100a -7.5067 119a 0.6504 1.06
100a -7.5067 120a 0.7255 6.24
100a -7.5067 121a 0.7648 1.54
101a -7.3058 113a 0.0486 4.17
101a -7.3058 114a 0.0770 4.98
101a -7.3058 117a 0.4554 2.03
101a -7.3058 120a 0.7255 1.17
102a -7.2604 113a 0.0486 8.88

77 singlet∆E (eV): 6.83Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 112a -0.1730 2.72
100a -7.5067 113a 0.0486 6.45
100a -7.5067 119a 0.6504 1.4
100a -7.5067 120a 0.7255 2.88
100a -7.5067 121a 0.7648 1.05
101a -7.3058 113a 0.0486 5.07
101a -7.3058 114a 0.0770 6
101a -7.3058 116a 0.3938 1.22
101a -7.3058 118a 0.5472 1.16
101a -7.3058 119a 0.6504 3.39

78 singlet∆E (eV): 6.88Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 109a -1.0048 19.59
96a -9.2434 110a -0.8456 1.62
98a -8.6608 109a -1.0048 64.89
99a -7.9533 109a -1.0048 1.53
99a -7.9533 110a -0.8456 3.43

79 singlet∆E (eV): 6.89Osc. strength : 7.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 110a -0.8456 3.2
99a -7.9533 111a -0.4613 1.25
100a -7.5067 113a 0.0486 5.06
100a -7.5067 114a 0.0770 22.34
100a -7.5067 115a 0.3297 1.01
101a -7.3058 113a 0.0486 3.82
101a -7.3058 114a 0.0770 5.12
101a -7.3058 117a 0.4554 1.38
101a -7.3058 119a 0.6504 1.34
101a -7.3058 121a 0.7648 1.77

80 singlet∆E (eV): 6.92Osc. strength : 5.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 109a -1.0048 1.31
96a -9.2434 107a -1.7513 1.72
96a -9.2434 108a -1.6683 2.06
96a -9.2434 109a -1.0048 14.07
96a -9.2434 110a -0.8456 2.03
97a -8.8718 109a -1.0048 1.51
97a -8.8718 110a -0.8456 1.45
98a -8.6608 110a -0.8456 2.49
99a -7.9533 109a -1.0048 9.19
99a -7.9533 110a -0.8456 30.82

81 singlet∆E (eV): 6.95Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 107a -1.7513 1.85
98a -8.6608 109a -1.0048 1.25
99a -7.9533 110a -0.8456 1.42
100a -7.5067 112a -0.1730 3.68
100a -7.5067 113a 0.0486 1.12
100a -7.5067 114a 0.0770 2.52
100a -7.5067 120a 0.7255 1.73
101a -7.3058 112a -0.1730 1.14
101a -7.3058 113a 0.0486 1.05
101a -7.3058 120a 0.7255 1.65

82 singlet∆E (eV): 6.96Osc. strength : 1.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4201 107a -1.7513 5.68
95a -9.4201 108a -1.6683 2.78
96a -9.2434 107a -1.7513 17.4
96a -9.2434 108a -1.6683 4.62
96a -9.2434 109a -1.0048 15.56
96a -9.2434 110a -0.8456 11.65
98a -8.6608 109a -1.0048 20.27
99a -7.9533 109a -1.0048 1.68
99a -7.9533 110a -0.8456 5.17
100a -7.5067 114a 0.0770 2.03

83 singlet∆E (eV): 6.97Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4201 107a -1.7513 54.83
95a -9.4201 108a -1.6683 30.87
96a -9.2434 107a -1.7513 2.13
99a -7.9533 110a -0.8456 1.43
100a -7.5067 114a 0.0770 1

84 singlet∆E (eV): 6.98Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 107a -1.7513 1.59
96a -9.2434 109a -1.0048 1.6
98a -8.6608 109a -1.0048 1.95
100a -7.5067 113a 0.0486 8.13
100a -7.5067 114a 0.0770 20.7
100a -7.5067 116a 0.3938 1.63
101a -7.3058 113a 0.0486 1.03
101a -7.3058 116a 0.3938 4.96
101a -7.3058 117a 0.4554 4.43
101a -7.3058 118a 0.5472 1.51

85 singlet∆E (eV): 7.00Osc. strength : 9.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 106a -2.1326 1.83
96a -9.2434 107a -1.7513 19.99
96a -9.2434 109a -1.0048 10.5
98a -8.6608 109a -1.0048 2.04
101a -7.3058 113a 0.0486 3.37
101a -7.3058 115a 0.3297 2.53
102a -7.2604 112a -0.1730 1.56
102a -7.2604 113a 0.0486 5.71
102a -7.2604 115a 0.3297 6.3
102a -7.2604 116a 0.3938 2.92

86 singlet∆E (eV): 7.01Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 107a -1.7513 29.53
96a -9.2434 109a -1.0048 18.72
96a -9.2434 110a -0.8456 1.06
98a -8.6608 109a -1.0048 4.34
98a -8.6608 110a -0.8456 2.45
101a -7.3058 113a 0.0486 1.76
101a -7.3058 115a 0.3297 2.46
102a -7.2604 113a 0.0486 1.42
102a -7.2604 115a 0.3297 3.2
102a -7.2604 116a 0.3938 1.02

87 singlet∆E (eV): 7.01Osc. strength : 3.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 107a -1.7513 1.94
96a -9.2434 109a -1.0048 1.45
102a -7.2604 113a 0.0486 6.65
102a -7.2604 114a 0.0770 1.09
102a -7.2604 116a 0.3938 1.91
102a -7.2604 117a 0.4554 3.88
102a -7.2604 121a 0.7648 1.73
103a -7.2351 113a 0.0486 3.39
103a -7.2351 114a 0.0770 10.55
103a -7.2351 115a 0.3297 31.6

88 singlet∆E (eV): 7.02Osc. strength : 4.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 106a -2.1326 85.46
94a -9.4617 106a -2.1326 2.55
94a -9.4617 108a -1.6683 1.67
95a -9.4201 106a -2.1326 1.1
97a -8.8718 109a -1.0048 1.2

89 singlet∆E (eV): 7.03Osc. strength : 9.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 114a 0.0770 1.72
100a -7.5067 117a 0.4554 1.05
101a -7.3058 113a 0.0486 1.52
101a -7.3058 115a 0.3297 11.26
101a -7.3058 116a 0.3938 1.64
102a -7.2604 115a 0.3297 10.94
103a -7.2351 113a 0.0486 2.66
103a -7.2351 114a 0.0770 2.7
103a -7.2351 115a 0.3297 6.01
103a -7.2351 116a 0.3938 2.1

90 singlet∆E (eV): 7.05Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 106a -2.1326 1.11
94a -9.4617 107a -1.7513 6.97
94a -9.4617 108a -1.6683 39.62
97a -8.8718 109a -1.0048 7.1
100a -7.5067 114a 0.0770 5.7
100a -7.5067 115a 0.3297 1.1
100a -7.5067 116a 0.3938 1.92
101a -7.3058 116a 0.3938 9.87
101a -7.3058 117a 0.4554 4.07
101a -7.3058 118a 0.5472 2.5

91 singlet∆E (eV): 7.06Osc. strength : 9.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 106a -2.1326 1.21
94a -9.4617 107a -1.7513 4.04
94a -9.4617 108a -1.6683 23.18
96a -9.2434 107a -1.7513 2.11
97a -8.8718 109a -1.0048 8.42
98a -8.6608 110a -0.8456 2.7
100a -7.5067 114a 0.0770 8.5
100a -7.5067 116a 0.3938 2.63
101a -7.3058 116a 0.3938 12.55
101a -7.3058 117a 0.4554 5.55

92 singlet∆E (eV): 7.06Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4617 107a -1.7513 2.57
94a -9.4617 108a -1.6683 16.13
96a -9.2434 107a -1.7513 1.16
97a -8.8718 109a -1.0048 44.26
97a -8.8718 110a -0.8456 1.35
98a -8.6608 110a -0.8456 8.8
99a -7.9533 112a -0.1730 1.54
100a -7.5067 113a 0.0486 4.18
104a -7.1352 117a 0.4554 4.71
104a -7.1352 118a 0.5472 1.61

93 singlet∆E (eV): 7.07Osc. strength : 3.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4617 108a -1.6683 1.22
96a -9.2434 107a -1.7513 2.05
96a -9.2434 108a -1.6683 1.42
96a -9.2434 110a -0.8456 1.21
97a -8.8718 109a -1.0048 7.07
98a -8.6608 110a -0.8456 6.83
100a -7.5067 113a 0.0486 21.88
101a -7.3058 113a 0.0486 2.05
101a -7.3058 117a 0.4554 2.24
101a -7.3058 118a 0.5472 1.7

94 singlet∆E (eV): 7.08Osc. strength : 3.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 107a -1.7513 9.77
96a -9.2434 108a -1.6683 4.35
96a -9.2434 109a -1.0048 3.39
96a -9.2434 110a -0.8456 5.71
97a -8.8718 109a -1.0048 22.08
98a -8.6608 110a -0.8456 39.95
99a -7.9533 110a -0.8456 1.24
100a -7.5067 113a 0.0486 1.55

95 singlet∆E (eV): 7.08Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 109a -1.0048 1.08
98a -8.6608 110a -0.8456 1.35
102a -7.2604 117a 0.4554 2.05
102a -7.2604 118a 0.5472 2.44
103a -7.2351 112a -0.1730 3.39
103a -7.2351 115a 0.3297 6.36
103a -7.2351 116a 0.3938 2.49
103a -7.2351 117a 0.4554 22.34
103a -7.2351 118a 0.5472 27.77
103a -7.2351 119a 0.6504 6.76

96 singlet∆E (eV): 7.10Osc. strength : 2.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 112a -0.1730 1.69
100a -7.5067 113a 0.0486 4.81
100a -7.5067 116a 0.3938 2.52
100a -7.5067 117a 0.4554 1.67
100a -7.5067 118a 0.5472 1.18
101a -7.3058 113a 0.0486 1.39
101a -7.3058 115a 0.3297 2.52
101a -7.3058 117a 0.4554 26.39
101a -7.3058 121a 0.7648 1.67
102a -7.2604 113a 0.0486 1.29

97 singlet∆E (eV): 7.12Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 108a -1.6683 32.78
96a -9.2434 109a -1.0048 3.99
96a -9.2434 110a -0.8456 3.08
98a -8.6608 110a -0.8456 11.78
99a -7.9533 112a -0.1730 1.74
101a -7.3058 115a 0.3297 7.57
101a -7.3058 116a 0.3938 1.89
102a -7.2604 115a 0.3297 11.84
102a -7.2604 116a 0.3938 1.83
102a -7.2604 117a 0.4554 1.35

98 singlet∆E (eV): 7.12Osc. strength : 1.08E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 108a -1.6683 26.09
96a -9.2434 109a -1.0048 3.75
96a -9.2434 110a -0.8456 2.27
98a -8.6608 110a -0.8456 7.84
101a -7.3058 115a 0.3297 8.31
101a -7.3058 116a 0.3938 2.73
101a -7.3058 117a 0.4554 1.09
102a -7.2604 115a 0.3297 12.33
102a -7.2604 116a 0.3938 2.48
102a -7.2604 117a 0.4554 1.31

99 singlet∆E (eV): 7.12Osc. strength : 8.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.3058 115a 0.3297 3.57
101a -7.3058 117a 0.4554 2.28
102a -7.2604 113a 0.0486 1.78
102a -7.2604 115a 0.3297 2.17
102a -7.2604 116a 0.3938 1.94
102a -7.2604 117a 0.4554 2.32
103a -7.2351 113a 0.0486 9.02
103a -7.2351 115a 0.3297 4.79
103a -7.2351 116a 0.3938 23.76
103a -7.2351 117a 0.4554 10.29

100 singlet∆E (eV): 7.14Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3402 105a -2.4027 44.63
99a -7.9533 111a -0.4613 2.85
99a -7.9533 112a -0.1730 37.94
99a -7.9533 113a 0.0486 1.32
99a -7.9533 117a 0.4554 1.76

101 singlet∆E (eV): 7.16Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3402 105a -2.4027 44.93
96a -9.2434 108a -1.6683 1.42
96a -9.2434 110a -0.8456 1.33
99a -7.9533 111a -0.4613 3.05
99a -7.9533 112a -0.1730 32.04
99a -7.9533 113a 0.0486 1.59
99a -7.9533 114a 0.0770 1.79
99a -7.9533 117a 0.4554 1.38

102 singlet∆E (eV): 7.18Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 115a 0.3297 2.06
100a -7.5067 115a 0.3297 16.21
100a -7.5067 116a 0.3938 8.62
100a -7.5067 117a 0.4554 2.24
100a -7.5067 118a 0.5472 5.02
101a -7.3058 115a 0.3297 7.11
101a -7.3058 118a 0.5472 6.88
101a -7.3058 119a 0.6504 1.4
101a -7.3058 123a 0.9387 4.76
102a -7.2604 116a 0.3938 2.19

103 singlet∆E (eV): 7.21Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 114a 0.0770 6.61
100a -7.5067 115a 0.3297 8.91
100a -7.5067 116a 0.3938 1.72
100a -7.5067 117a 0.4554 2.86
101a -7.3058 114a 0.0770 1.04
101a -7.3058 115a 0.3297 4.95
101a -7.3058 116a 0.3938 1.82
101a -7.3058 117a 0.4554 5.33
101a -7.3058 118a 0.5472 19.42
101a -7.3058 120a 0.7255 1.03

104 singlet∆E (eV): 7.22Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 107a -1.7513 1.97
96a -9.2434 108a -1.6683 10
96a -9.2434 110a -0.8456 23.74
97a -8.8718 110a -0.8456 6.58
98a -8.6608 110a -0.8456 1.13
99a -7.9533 113a 0.0486 2.3
100a -7.5067 115a 0.3297 2.59
101a -7.3058 114a 0.0770 1.7
101a -7.3058 116a 0.3938 4.07
101a -7.3058 122a 0.8176 3.48

105 singlet∆E (eV): 7.22Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 107a -1.7513 1.75
96a -9.2434 108a -1.6683 8.87
96a -9.2434 110a -0.8456 22.87
97a -8.8718 110a -0.8456 3.65
98a -8.6608 110a -0.8456 1.98
99a -7.9533 115a 0.3297 1.68
101a -7.3058 117a 0.4554 1.44
101a -7.3058 122a 0.8176 2.11
102a -7.2604 114a 0.0770 3.22
102a -7.2604 115a 0.3297 1.35

106 singlet∆E (eV): 7.23Osc. strength : 6.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 110a -0.8456 2.43
99a -7.9533 111a -0.4613 3.45
99a -7.9533 112a -0.1730 1.6
99a -7.9533 113a 0.0486 9.36
99a -7.9533 115a 0.3297 24.21
99a -7.9533 116a 0.3938 1.68
99a -7.9533 117a 0.4554 1.02
99a -7.9533 118a 0.5472 2.13
99a -7.9533 119a 0.6504 3.14
99a -7.9533 123a 0.9387 1.52

107 singlet∆E (eV): 7.24Osc. strength : 8.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 110a -0.8456 3.12
97a -8.8718 110a -0.8456 2.51
99a -7.9533 115a 0.3297 8.61
99a -7.9533 116a 0.3938 1.41
99a -7.9533 117a 0.4554 1.29
101a -7.3058 116a 0.3938 7.03
101a -7.3058 117a 0.4554 1.12
102a -7.2604 115a 0.3297 1.92
102a -7.2604 116a 0.3938 1.1
103a -7.2351 115a 0.3297 5.56

108 singlet∆E (eV): 7.24Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 110a -0.8456 1.51
97a -8.8718 110a -0.8456 3.34
99a -7.9533 115a 0.3297 5.24
99a -7.9533 116a 0.3938 1.03
101a -7.3058 116a 0.3938 3.81
101a -7.3058 117a 0.4554 1.57
102a -7.2604 116a 0.3938 2.66
102a -7.2604 117a 0.4554 3.94
102a -7.2604 118a 0.5472 4.52
103a -7.2351 115a 0.3297 10.44

109 singlet∆E (eV): 7.25Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.2434 110a -0.8456 5.75
97a -8.8718 110a -0.8456 54.46
98a -8.6608 110a -0.8456 4.38
99a -7.9533 113a 0.0486 1.18
101a -7.3058 116a 0.3938 2.21
101a -7.3058 118a 0.5472 1.28
101a -7.3058 122a 0.8176 1.22
102a -7.2604 118a 0.5472 2.96
104a -7.1352 116a 0.3938 1.07
104a -7.1352 122a 0.8176 9.53

110 singlet∆E (eV): 7.26Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.9533 111a -0.4613 5.59
99a -7.9533 112a -0.1730 3.12
99a -7.9533 113a 0.0486 40.34
99a -7.9533 114a 0.0770 2.04
99a -7.9533 116a 0.3938 1.04
100a -7.5067 115a 0.3297 2.15
100a -7.5067 116a 0.3938 1.71
100a -7.5067 117a 0.4554 2.02
101a -7.3058 118a 0.5472 11.1
101a -7.3058 122a 0.8176 3.15

111 singlet∆E (eV): 7.26Osc. strength : 4.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 110a -0.8456 17.46
99a -7.9533 112a -0.1730 3.12
99a -7.9533 113a 0.0486 14.15
99a -7.9533 114a 0.0770 1.01
99a -7.9533 115a 0.3297 14.03
99a -7.9533 116a 0.3938 5.49
99a -7.9533 117a 0.4554 4.03
100a -7.5067 115a 0.3297 1.84
100a -7.5067 116a 0.3938 7
100a -7.5067 117a 0.4554 1.08

112 singlet∆E (eV): 7.30Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 105a -2.4027 2.01
100a -7.5067 117a 0.4554 1.35
100a -7.5067 118a 0.5472 1.02
101a -7.3058 122a 0.8176 1.86
102a -7.2604 113a 0.0486 2.37
102a -7.2604 118a 0.5472 2.21
102a -7.2604 119a 0.6504 9.46
102a -7.2604 121a 0.7648 5.96
102a -7.2604 122a 0.8176 46.27
102a -7.2604 123a 0.9387 3.37

113 singlet∆E (eV): 7.31Osc. strength : 9.47E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 105a -2.4027 1.19
101a -7.3058 115a 0.3297 1.23
101a -7.3058 116a 0.3938 4.29
101a -7.3058 117a 0.4554 5.96
101a -7.3058 118a 0.5472 2.99
102a -7.2604 115a 0.3297 4.65
102a -7.2604 116a 0.3938 26.84
102a -7.2604 117a 0.4554 30.82
102a -7.2604 118a 0.5472 4.41
103a -7.2351 116a 0.3938 3.75

114 singlet∆E (eV): 7.32Osc. strength : 8.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 3.61
90a -10.6575 105a -2.4027 4.64
91a -10.5769 105a -2.4027 58.37
92a -10.3402 106a -2.1326 11.23
100a -7.5067 115a 0.3297 2.89
100a -7.5067 117a 0.4554 2.79
102a -7.2604 116a 0.3938 1.32
102a -7.2604 122a 0.8176 1.1

115 singlet∆E (eV): 7.34Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 105a -2.4027 5.71
98a -8.6608 111a -0.4613 1.37
99a -7.9533 113a 0.0486 1.3
100a -7.5067 115a 0.3297 4.09
100a -7.5067 116a 0.3938 9.08
100a -7.5067 117a 0.4554 22.7
101a -7.3058 116a 0.3938 2.72
101a -7.3058 117a 0.4554 1.34
101a -7.3058 118a 0.5472 10.68
101a -7.3058 119a 0.6504 5.87

116 singlet∆E (eV): 7.34Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 105a -2.4027 2.68
100a -7.5067 113a 0.0486 3
100a -7.5067 115a 0.3297 19.84
100a -7.5067 118a 0.5472 1.41
100a -7.5067 119a 0.6504 1.35
100a -7.5067 121a 0.7648 1.84
100a -7.5067 122a 0.8176 1.72
101a -7.3058 119a 0.6504 18.4
101a -7.3058 121a 0.7648 7.45
101a -7.3058 122a 0.8176 7.12

117 singlet∆E (eV): 7.35Osc. strength : 9.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 115a 0.3297 4.52
100a -7.5067 116a 0.3938 5.53
100a -7.5067 118a 0.5472 1.41
101a -7.3058 116a 0.3938 2.56
101a -7.3058 117a 0.4554 2.26
101a -7.3058 122a 0.8176 1.98
102a -7.2604 116a 0.3938 3.98
102a -7.2604 117a 0.4554 1.73
102a -7.2604 122a 0.8176 2.19
103a -7.2351 114a 0.0770 1.05

118 singlet∆E (eV): 7.37Osc. strength : 4.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 112a -0.1730 1.22
98a -8.6608 111a -0.4613 33.06
99a -7.9533 112a -0.1730 1.11
99a -7.9533 114a 0.0770 7.75
100a -7.5067 116a 0.3938 3.1
100a -7.5067 117a 0.4554 5.05
101a -7.3058 116a 0.3938 1.9
101a -7.3058 117a 0.4554 2.69
101a -7.3058 122a 0.8176 1.51
101a -7.3058 123a 0.9387 1.22

119 singlet∆E (eV): 7.37Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6608 111a -0.4613 33.33
99a -7.9533 114a 0.0770 3.87
100a -7.5067 116a 0.3938 2.99
100a -7.5067 117a 0.4554 16.51
101a -7.3058 116a 0.3938 1.15
101a -7.3058 117a 0.4554 1.75
101a -7.3058 118a 0.5472 3.75
101a -7.3058 123a 0.9387 1.3
103a -7.2351 122a 0.8176 2.92
104a -7.1352 119a 0.6504 4.95

120 singlet∆E (eV): 7.39Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 105a -2.4027 2.35
92a -10.3402 106a -2.1326 7.3
99a -7.9533 113a 0.0486 1.15
99a -7.9533 114a 0.0770 10.51
100a -7.5067 118a 0.5472 24.08
100a -7.5067 119a 0.6504 4.04
100a -7.5067 121a 0.7648 1.72
101a -7.3058 117a 0.4554 3.14
101a -7.3058 118a 0.5472 3.32
102a -7.2604 122a 0.8176 2.31

121 singlet∆E (eV): 7.40Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 1.49
91a -10.5769 105a -2.4027 9.59
92a -10.3402 106a -2.1326 68.09
100a -7.5067 118a 0.5472 6.13
104a -7.1352 123a 0.9387 3.01

122 singlet∆E (eV): 7.40Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3402 106a -2.1326 4.79
98a -8.6608 111a -0.4613 15.42
99a -7.9533 113a 0.0486 3.69
99a -7.9533 114a 0.0770 49.86
99a -7.9533 117a 0.4554 2.25
99a -7.9533 118a 0.5472 1.23
100a -7.5067 118a 0.5472 6.8

123 singlet∆E (eV): 7.44Osc. strength : 1.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 116a 0.3938 9.88
100a -7.5067 119a 0.6504 1.15
100a -7.5067 122a 0.8176 1.16
101a -7.3058 122a 0.8176 10.63
102a -7.2604 115a 0.3297 2.52
102a -7.2604 119a 0.6504 14.84
102a -7.2604 121a 0.7648 8.75
102a -7.2604 122a 0.8176 9.29
102a -7.2604 123a 0.9387 6.12
102a -7.2604 124a 1.0110 1.48

124 singlet∆E (eV): 7.45Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 116a 0.3938 9.7
100a -7.5067 118a 0.5472 2.46
100a -7.5067 119a 0.6504 2.18
101a -7.3058 115a 0.3297 1.59
101a -7.3058 116a 0.3938 1.2
101a -7.3058 119a 0.6504 7.23
101a -7.3058 121a 0.7648 5.71
101a -7.3058 122a 0.8176 10.85
101a -7.3058 123a 0.9387 3.33
102a -7.2604 119a 0.6504 3.68

125 singlet∆E (eV): 7.46Osc. strength : 1.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 116a 0.3938 1.21
101a -7.3058 122a 0.8176 2.41
102a -7.2604 115a 0.3297 1.5
102a -7.2604 118a 0.5472 1.83
102a -7.2604 119a 0.6504 14.05
102a -7.2604 121a 0.7648 4.39
102a -7.2604 123a 0.9387 1.38
103a -7.2351 115a 0.3297 1.1
103a -7.2351 117a 0.4554 5.04
103a -7.2351 118a 0.5472 8.2

126 singlet∆E (eV): 7.49Osc. strength : 5.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 107a -1.7513 6.58
97a -8.8718 111a -0.4613 1.18
100a -7.5067 118a 0.5472 10.86
100a -7.5067 119a 0.6504 2.07
100a -7.5067 120a 0.7255 1.84
101a -7.3058 115a 0.3297 1.39
101a -7.3058 121a 0.7648 9.93
101a -7.3058 122a 0.8176 7.25
101a -7.3058 123a 0.9387 7.01
101a -7.3058 125a 1.0976 1.88

127 singlet∆E (eV): 7.49Osc. strength : 7.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 105a -2.4027 4.1
93a -9.9044 107a -1.7513 2.71
100a -7.5067 118a 0.5472 1.47
100a -7.5067 119a 0.6504 5.07
101a -7.3058 119a 0.6504 14.65
101a -7.3058 120a 0.7255 5.11
101a -7.3058 121a 0.7648 7.06
101a -7.3058 123a 0.9387 1.65
104a -7.1352 118a 0.5472 1.71
104a -7.1352 119a 0.6504 14.17

128 singlet∆E (eV): 7.51Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 107a -1.7513 76.62
94a -9.4617 107a -1.7513 2.61
94a -9.4617 109a -1.0048 1.21
100a -7.5067 118a 0.5472 1.74
100a -7.5067 119a 0.6504 1.51
104a -7.1352 123a 0.9387 2.1
104a -7.1352 124a 1.0110 1.23

129 singlet∆E (eV): 7.52Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 105a -2.4027 24.47
90a -10.6575 106a -2.1326 2.01
91a -10.5769 106a -2.1326 7.54
100a -7.5067 115a 0.3297 2.47
100a -7.5067 116a 0.3938 1.21
100a -7.5067 117a 0.4554 7.48
100a -7.5067 121a 0.7648 1.12
100a -7.5067 122a 0.8176 1.56
101a -7.3058 123a 0.9387 2.75
101a -7.3058 124a 1.0110 2.32

130 singlet∆E (eV): 7.52Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 105a -2.4027 10.79
91a -10.5769 106a -2.1326 1.65
97a -8.8718 111a -0.4613 44.9
98a -8.6608 112a -0.1730 8.18
98a -8.6608 113a 0.0486 1.09
99a -7.9533 114a 0.0770 1.09
100a -7.5067 116a 0.3938 2.03
100a -7.5067 117a 0.4554 3.39
100a -7.5067 119a 0.6504 1.56
101a -7.3058 116a 0.3938 1.2

131 singlet∆E (eV): 7.53Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 105a -2.4027 17.6
90a -10.6575 106a -2.1326 2.88
91a -10.5769 106a -2.1326 18.16
93a -9.9044 107a -1.7513 1.4
97a -8.8718 111a -0.4613 20.43
98a -8.6608 112a -0.1730 4.59
100a -7.5067 115a 0.3297 1.27
100a -7.5067 117a 0.4554 2.7
101a -7.3058 123a 0.9387 3.05
101a -7.3058 125a 1.0976 1.58

132 singlet∆E (eV): 7.55Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 2.13
91a -10.5769 106a -2.1326 13.04
92a -10.3402 109a -1.0048 1.62
94a -9.4617 109a -1.0048 70.06
95a -9.4201 109a -1.0048 2.57

133 singlet∆E (eV): 7.57Osc. strength : 9.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 117a 0.4554 1.16
100a -7.5067 118a 0.5472 10.93
100a -7.5067 119a 0.6504 3.16
100a -7.5067 121a 0.7648 2.23
100a -7.5067 122a 0.8176 1.62
101a -7.3058 120a 0.7255 5.08
101a -7.3058 121a 0.7648 9.04
101a -7.3058 122a 0.8176 9.56
101a -7.3058 123a 0.9387 7.11
102a -7.2604 120a 0.7255 2.64

134 singlet∆E (eV): 7.57Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 1.26
90a -10.6575 105a -2.4027 8.3
91a -10.5769 106a -2.1326 20.76
93a -9.9044 108a -1.6683 1.75
94a -9.4617 109a -1.0048 4.36
97a -8.8718 111a -0.4613 1.12
100a -7.5067 119a 0.6504 3.78
100a -7.5067 121a 0.7648 3.89
101a -7.3058 119a 0.6504 1.94
101a -7.3058 120a 0.7255 1.93

135 singlet∆E (eV): 7.58Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 1.91
90a -10.6575 105a -2.4027 11.72
91a -10.5769 106a -2.1326 24.18
94a -9.4617 109a -1.0048 9.67
100a -7.5067 121a 0.7648 1.3
101a -7.3058 120a 0.7255 1.63
101a -7.3058 124a 1.0110 1.03
101a -7.3058 125a 1.0976 2.03
102a -7.2604 120a 0.7255 5.86
102a -7.2604 121a 0.7648 2.25

136 singlet∆E (eV): 7.59Osc. strength : 4.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2604 119a 0.6504 2.56
102a -7.2604 121a 0.7648 2.31
102a -7.2604 124a 1.0110 1.62
103a -7.2351 115a 0.3297 1.58
103a -7.2351 117a 0.4554 2.79
103a -7.2351 118a 0.5472 3.09
103a -7.2351 119a 0.6504 22.76
103a -7.2351 120a 0.7255 10.72
103a -7.2351 121a 0.7648 19.54
103a -7.2351 123a 0.9387 3.51

137 singlet∆E (eV): 7.60Osc. strength : 7.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 119a 0.6504 1.19
100a -7.5067 121a 0.7648 1.19
101a -7.3058 120a 0.7255 19.63
101a -7.3058 121a 0.7648 6.46
101a -7.3058 123a 0.9387 7.7
101a -7.3058 125a 1.0976 2.74
102a -7.2604 118a 0.5472 3.99
102a -7.2604 119a 0.6504 1.01
102a -7.2604 120a 0.7255 1.69
102a -7.2604 121a 0.7648 4.12

138 singlet∆E (eV): 7.61Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 108a -1.6683 6.6
95a -9.4201 109a -1.0048 1.04
102a -7.2604 121a 0.7648 3.78
102a -7.2604 123a 0.9387 2.95
103a -7.2351 118a 0.5472 3.45
103a -7.2351 119a 0.6504 1.08
103a -7.2351 120a 0.7255 4.4
103a -7.2351 121a 0.7648 21.69
103a -7.2351 122a 0.8176 5.91
103a -7.2351 123a 0.9387 10.57

139 singlet∆E (eV): 7.61Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 108a -1.6683 2.6
95a -9.4201 109a -1.0048 2.33
100a -7.5067 122a 0.8176 5.93
100a -7.5067 124a 1.0110 1.3
101a -7.3058 117a 0.4554 1.06
101a -7.3058 120a 0.7255 14.78
101a -7.3058 122a 0.8176 1.99
101a -7.3058 123a 0.9387 3.89
102a -7.2604 120a 0.7255 14.91
102a -7.2604 121a 0.7648 2.33

140 singlet∆E (eV): 7.62Osc. strength : 2.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 108a -1.6683 64.46
95a -9.4201 109a -1.0048 4.54
100a -7.5067 122a 0.8176 1.48
101a -7.3058 120a 0.7255 1.08
101a -7.3058 122a 0.8176 1.51
101a -7.3058 123a 0.9387 1.14
102a -7.2604 120a 0.7255 2
103a -7.2351 121a 0.7648 3.08
103a -7.2351 124a 1.0110 1.91
103a -7.2351 125a 1.0976 1.17

141 singlet∆E (eV): 7.64Osc. strength : 4.85E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.5067 119a 0.6504 1.55
100a -7.5067 120a 0.7255 2.28
101a -7.3058 119a 0.6504 1.2
101a -7.3058 120a 0.7255 16.05
101a -7.3058 122a 0.8176 2.11
101a -7.3058 123a 0.9387 1.11
102a -7.2604 118a 0.5472 2.94
102a -7.2604 119a 0.6504 3.41
102a -7.2604 120a 0.7255 30.48
102a -7.2604 121a 0.7648 1.28

142 singlet∆E (eV): 7.64Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 2.04
93a -9.9044 108a -1.6683 1.82
94a -9.4617 110a -0.8456 1.59
95a -9.4201 109a -1.0048 7.01
97a -8.8718 111a -0.4613 1.05
99a -7.9533 115a 0.3297 2.62
99a -7.9533 116a 0.3938 34.19
99a -7.9533 117a 0.4554 4.91
99a -7.9533 121a 0.7648 1.92
100a -7.5067 123a 0.9387 1.19

143 singlet∆E (eV): 7.65Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 1.88
94a -9.4617 109a -1.0048 1.02
95a -9.4201 109a -1.0048 25.05
99a -7.9533 116a 0.3938 2.07
100a -7.5067 116a 0.3938 1.39
100a -7.5067 118a 0.5472 1.26
100a -7.5067 119a 0.6504 1.08
100a -7.5067 120a 0.7255 2.67
100a -7.5067 121a 0.7648 3.74
100a -7.5067 122a 0.8176 1.59

144 singlet∆E (eV): 7.65Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 4.52
93a -9.9044 108a -1.6683 3.43
95a -9.4201 109a -1.0048 13.37
100a -7.5067 118a 0.5472 1.23
100a -7.5067 119a 0.6504 4.7
100a -7.5067 120a 0.7255 1.23
100a -7.5067 121a 0.7648 6.61
100a -7.5067 122a 0.8176 1.24
100a -7.5067 125a 1.0976 2.2
101a -7.3058 121a 0.7648 1.25

145 singlet∆E (eV): 7.66Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 1.33
90a -10.6575 106a -2.1326 1.13
93a -9.9044 108a -1.6683 4.4
95a -9.4201 109a -1.0048 23.66
99a -7.9533 115a 0.3297 1.76
99a -7.9533 116a 0.3938 24.8
99a -7.9533 117a 0.4554 7.31
99a -7.9533 121a 0.7648 1.05
101a -7.3058 123a 0.9387 1.39
101a -7.3058 124a 1.0110 1.03

146 singlet∆E (eV): 7.67Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 18.77
90a -10.6575 106a -2.1326 2.6
91a -10.5769 105a -2.4027 1.54
93a -9.9044 108a -1.6683 1.13
95a -9.4201 109a -1.0048 1.95
99a -7.9533 116a 0.3938 4.78
100a -7.5067 122a 0.8176 1.17
100a -7.5067 124a 1.0110 1.06
101a -7.3058 124a 1.0110 1.95
101a -7.3058 125a 1.0976 3.98

147 singlet∆E (eV): 7.68Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 31.57
90a -10.6575 106a -2.1326 6
91a -10.5769 105a -2.4027 2.18
93a -9.9044 108a -1.6683 1.3
94a -9.4617 110a -0.8456 6
99a -7.9533 117a 0.4554 1.13
100a -7.5067 117a 0.4554 1.77
100a -7.5067 119a 0.6504 3.16
100a -7.5067 121a 0.7648 1.17
100a -7.5067 122a 0.8176 1.13

148 singlet∆E (eV): 7.69Osc. strength : 6.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 5.28
90a -10.6575 106a -2.1326 2.36
92a -10.3402 107a -1.7513 1.82
93a -9.9044 108a -1.6683 2
94a -9.4617 110a -0.8456 15.11
99a -7.9533 116a 0.3938 1.08
99a -7.9533 117a 0.4554 1.7
100a -7.5067 120a 0.7255 2.9
100a -7.5067 122a 0.8176 22.17
100a -7.5067 123a 0.9387 1.11

149 singlet∆E (eV): 7.70Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3402 110a -0.8456 1.06
94a -9.4617 110a -0.8456 38.84
95a -9.4201 109a -1.0048 1.39
99a -7.9533 112a -0.1730 1.42
99a -7.9533 115a 0.3297 2.47
99a -7.9533 116a 0.3938 1.3
99a -7.9533 117a 0.4554 12.64
99a -7.9533 118a 0.5472 2.44
100a -7.5067 119a 0.6504 3.14
100a -7.5067 122a 0.8176 5.99

150 singlet∆E (eV): 7.71Osc. strength : 3.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 1.27
94a -9.4617 110a -0.8456 5.71
95a -9.4201 109a -1.0048 2.64
99a -7.9533 117a 0.4554 1.94
100a -7.5067 118a 0.5472 1.37
100a -7.5067 119a 0.6504 13.89
100a -7.5067 120a 0.7255 11.78
100a -7.5067 121a 0.7648 2.93
100a -7.5067 122a 0.8176 13.28
101a -7.3058 120a 0.7255 2.17

151 singlet∆E (eV): 7.71Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.4617 110a -0.8456 20.7
99a -7.9533 112a -0.1730 2.56
99a -7.9533 113a 0.0486 1.85
99a -7.9533 114a 0.0770 2.48
99a -7.9533 115a 0.3297 4.76
99a -7.9533 116a 0.3938 3.43
99a -7.9533 117a 0.4554 34.06
99a -7.9533 118a 0.5472 5.95
99a -7.9533 120a 0.7255 1.18
99a -7.9533 124a 1.0110 1.14

152 singlet∆E (eV): 7.73Osc. strength : 1.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 106a -2.1326 1.52
98a -8.6608 112a -0.1730 1.78
100a -7.5067 117a 0.4554 1.6
100a -7.5067 118a 0.5472 3.83
100a -7.5067 119a 0.6504 5.58
100a -7.5067 120a 0.7255 7.38
100a -7.5067 122a 0.8176 9.09
100a -7.5067 123a 0.9387 1.6
100a -7.5067 124a 1.0110 5.71
101a -7.3058 121a 0.7648 1.03

153 singlet∆E (eV): 7.74Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 6.38
90a -10.6575 106a -2.1326 18.83
90a -10.6575 108a -1.6683 1.85
92a -10.3402 107a -1.7513 1.01
92a -10.3402 108a -1.6683 1.29
94a -9.4617 110a -0.8456 2.47
97a -8.8718 111a -0.4613 2.3
98a -8.6608 112a -0.1730 12.66
100a -7.5067 120a 0.7255 3.91
100a -7.5067 121a 0.7648 2.09

154 singlet∆E (eV): 7.75Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 1.32
90a -10.6575 106a -2.1326 24.29
98a -8.6608 112a -0.1730 4.16
99a -7.9533 117a 0.4554 1.29
100a -7.5067 119a 0.6504 3.83
100a -7.5067 121a 0.7648 2.36
100a -7.5067 123a 0.9387 1.01
101a -7.3058 125a 1.0976 8.39
102a -7.2604 117a 0.4554 1.22
102a -7.2604 124a 1.0110 1.39

155 singlet∆E (eV): 7.76Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 2.96
90a -10.6575 106a -2.1326 6.49
91a -10.5769 107a -1.7513 1.14
92a -10.3402 107a -1.7513 3.51
100a -7.5067 120a 0.7255 1.15
100a -7.5067 123a 0.9387 5.21
100a -7.5067 124a 1.0110 3.48
101a -7.3058 124a 1.0110 7.86
101a -7.3058 125a 1.0976 7.61
102a -7.2604 125a 1.0976 18.28

156 singlet∆E (eV): 7.77Osc. strength : 3.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 106a -2.1326 1.11
98a -8.6608 112a -0.1730 1.53
100a -7.5067 119a 0.6504 9.17
100a -7.5067 120a 0.7255 25.81
100a -7.5067 121a 0.7648 25.66
100a -7.5067 123a 0.9387 3.58
101a -7.3058 119a 0.6504 1.77
101a -7.3058 120a 0.7255 1.95
101a -7.3058 121a 0.7648 1.11
101a -7.3058 124a 1.0110 2.54

157 singlet∆E (eV): 7.77Osc. strength : 2.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 1.13
90a -10.6575 106a -2.1326 1.17
90a -10.6575 108a -1.6683 1.9
92a -10.3402 107a -1.7513 3.46
92a -10.3402 108a -1.6683 2.52
97a -8.8718 111a -0.4613 2.33
98a -8.6608 112a -0.1730 10.83
100a -7.5067 119a 0.6504 1.88
100a -7.5067 120a 0.7255 3.75
100a -7.5067 122a 0.8176 2.82

158 singlet∆E (eV): 7.79Osc. strength : 5.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 1.55
90a -10.6575 106a -2.1326 10.09
97a -8.8718 111a -0.4613 3.97
97a -8.8718 112a -0.1730 1.51
98a -8.6608 112a -0.1730 31.55
98a -8.6608 114a 0.0770 3.26
100a -7.5067 121a 0.7648 5.66
100a -7.5067 124a 1.0110 1.63
101a -7.3058 123a 0.9387 1.7
102a -7.2604 124a 1.0110 1.47

159 singlet∆E (eV): 7.80Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 2.58
92a -10.3402 107a -1.7513 3.62
98a -8.6608 112a -0.1730 1.89
102a -7.2604 124a 1.0110 1.98
102a -7.2604 126a 1.3262 3.27
103a -7.2351 120a 0.7255 1.98
103a -7.2351 123a 0.9387 1.48
103a -7.2351 124a 1.0110 12.93
103a -7.2351 125a 1.0976 4.8
103a -7.2351 126a 1.3262 31.55

160 singlet∆E (eV): 7.81Osc. strength : 6.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 105a -2.4027 1.18
89a -10.8203 106a -2.1326 21.28
89a -10.8203 107a -1.7513 1.48
90a -10.6575 106a -2.1326 2.05
91a -10.5769 106a -2.1326 1.15
91a -10.5769 107a -1.7513 4.86
92a -10.3402 107a -1.7513 12.75
92a -10.3402 110a -0.8456 2.08
95a -9.4201 110a -0.8456 4.21
100a -7.5067 123a 0.9387 3.27

161 singlet∆E (eV): 7.82Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 1.44
95a -9.4201 110a -0.8456 1.36
98a -8.6608 112a -0.1730 1.68
100a -7.5067 123a 0.9387 7.48
101a -7.3058 123a 0.9387 1.77
101a -7.3058 124a 1.0110 7.4
101a -7.3058 126a 1.3262 2.08
101a -7.3058 127a 1.3281 1.27
101a -7.3058 131a 1.6101 1.92
102a -7.2604 121a 0.7648 1.23

162 singlet∆E (eV): 7.84Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 109a -1.0048 5.7
91a -10.5769 109a -1.0048 3.78
92a -10.3402 108a -1.6683 3.78
92a -10.3402 109a -1.0048 57.35
92a -10.3402 110a -0.8456 1.35
94a -9.4617 109a -1.0048 2.86
95a -9.4201 109a -1.0048 2.17
96a -9.2434 109a -1.0048 1.3
99a -7.9533 118a 0.5472 1.48
102a -7.2604 124a 1.0110 1.16

163 singlet∆E (eV): 7.84Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3402 109a -1.0048 4.34
92a -10.3402 110a -0.8456 1.08
95a -9.4201 110a -0.8456 13.16
98a -8.6608 112a -0.1730 1
99a -7.9533 118a 0.5472 1.14
99a -7.9533 119a 0.6504 1.2
100a -7.5067 123a 0.9387 8.15
102a -7.2604 121a 0.7648 1.09
102a -7.2604 125a 1.0976 5.42
103a -7.2351 121a 0.7648 1.76

164 singlet∆E (eV): 7.84Osc. strength : 4.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.3402 107a -1.7513 1.2
99a -7.9533 118a 0.5472 1.33
100a -7.5067 123a 0.9387 6.19
100a -7.5067 124a 1.0110 1.32
102a -7.2604 124a 1.0110 8.15
102a -7.2604 127a 1.3281 3.76
102a -7.2604 131a 1.6101 1.11
103a -7.2351 121a 0.7648 3.45
103a -7.2351 123a 0.9387 5.25
103a -7.2351 124a 1.0110 1.51

165 singlet∆E (eV): 7.85Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 107a -1.7513 1.76
92a -10.3402 110a -0.8456 3.3
93a -9.9044 110a -0.8456 2.23
95a -9.4201 110a -0.8456 49.74
99a -7.9533 119a 0.6504 1.06
100a -7.5067 125a 1.0976 1.09
101a -7.3058 126a 1.3262 1.34
102a -7.2604 125a 1.0976 1.54
103a -7.2351 125a 1.0976 3.87
103a -7.2351 126a 1.3262 1.43

166 singlet∆E (eV): 7.87Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 1.69
92a -10.3402 109a -1.0048 3.75
99a -7.9533 115a 0.3297 6.89
99a -7.9533 117a 0.4554 1.72
99a -7.9533 118a 0.5472 22.27
99a -7.9533 119a 0.6504 5.21
99a -7.9533 120a 0.7255 1.16
99a -7.9533 121a 0.7648 2.53
99a -7.9533 123a 0.9387 1.63
101a -7.3058 127a 1.3281 1.36

167 singlet∆E (eV): 7.87Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 1.25
92a -10.3402 107a -1.7513 1.7
92a -10.3402 109a -1.0048 3.7
99a -7.9533 115a 0.3297 4.93
99a -7.9533 117a 0.4554 1.38
99a -7.9533 118a 0.5472 17.8
99a -7.9533 119a 0.6504 3.32
99a -7.9533 121a 0.7648 1.6
99a -7.9533 123a 0.9387 1.12
102a -7.2604 121a 0.7648 1.68

168 singlet∆E (eV): 7.88Osc. strength : 5.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 16.2
92a -10.3402 107a -1.7513 4.96
92a -10.3402 108a -1.6683 1.11
92a -10.3402 110a -0.8456 2.95
100a -7.5067 123a 0.9387 2.33
100a -7.5067 125a 1.0976 1.91
101a -7.3058 128a 1.4567 4.2
102a -7.2604 121a 0.7648 1.13
102a -7.2604 122a 0.8176 1.36
102a -7.2604 126a 1.3262 1.31

169 singlet∆E (eV): 7.89Osc. strength : 2.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 107a -1.7513 1.78
90a -10.6575 106a -2.1326 1.51
91a -10.5769 107a -1.7513 6.19
91a -10.5769 108a -1.6683 1.05
92a -10.3402 107a -1.7513 14.24
92a -10.3402 108a -1.6683 6.34
92a -10.3402 110a -0.8456 5.1
95a -9.4201 110a -0.8456 8.23
99a -7.9533 118a 0.5472 1.71
100a -7.5067 123a 0.9387 2.82

170 singlet∆E (eV): 7.90Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 15.92
90a -10.6575 108a -1.6683 2.2
92a -10.3402 107a -1.7513 14.8
92a -10.3402 108a -1.6683 3.09
93a -9.9044 109a -1.0048 1.38
97a -8.8718 112a -0.1730 3.22
98a -8.6608 114a 0.0770 1.39
100a -7.5067 124a 1.0110 10.33
100a -7.5067 125a 1.0976 2.11
101a -7.3058 124a 1.0110 2.04

171 singlet∆E (eV): 7.92Osc. strength : 9.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 2.25
90a -10.6575 108a -1.6683 2.03
92a -10.3402 107a -1.7513 7.94
92a -10.3402 108a -1.6683 3.62
97a -8.8718 112a -0.1730 5.84
98a -8.6608 112a -0.1730 1.6
98a -8.6608 113a 0.0486 1.72
98a -8.6608 114a 0.0770 2.4
100a -7.5067 124a 1.0110 15.45
101a -7.3058 124a 1.0110 10.57

172 singlet∆E (eV): 7.92Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 111a -0.4613 1.18
97a -8.8718 112a -0.1730 15.01
98a -8.6608 112a -0.1730 1.91
98a -8.6608 113a 0.0486 1.47
98a -8.6608 114a 0.0770 8.36
98a -8.6608 116a 0.3938 1.3
99a -7.9533 118a 0.5472 2.04
100a -7.5067 121a 0.7648 1.1
100a -7.5067 124a 1.0110 1.43
100a -7.5067 125a 1.0976 2.05

173 singlet∆E (eV): 7.93Osc. strength : 3.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 112a -0.1730 2.36
98a -8.6608 114a 0.0770 1.11
99a -7.9533 117a 0.4554 1
99a -7.9533 118a 0.5472 6.65
99a -7.9533 119a 0.6504 5.03
99a -7.9533 121a 0.7648 2.78
100a -7.5067 124a 1.0110 14.42
101a -7.3058 126a 1.3262 1.24
101a -7.3058 127a 1.3281 12.28
102a -7.2604 124a 1.0110 16.26

174 singlet∆E (eV): 7.94Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 109a -1.0048 11
93a -9.9044 110a -0.8456 1.8
95a -9.4201 110a -0.8456 3.83
99a -7.9533 116a 0.3938 1.96
99a -7.9533 117a 0.4554 2.48
99a -7.9533 118a 0.5472 10.46
99a -7.9533 119a 0.6504 16.04
99a -7.9533 121a 0.7648 7.96
100a -7.5067 124a 1.0110 6.62
100a -7.5067 125a 1.0976 2.69

175 singlet∆E (eV): 7.94Osc. strength : 2.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 112a -0.1730 2.1
99a -7.9533 118a 0.5472 1.62
99a -7.9533 119a 0.6504 2.26
99a -7.9533 121a 0.7648 1.12
102a -7.2604 125a 1.0976 2.19
102a -7.2604 128a 1.4567 1.29
102a -7.2604 129a 1.5066 1.99
103a -7.2351 122a 0.8176 1.44
103a -7.2351 123a 0.9387 3.82
103a -7.2351 125a 1.0976 19.05

176 singlet∆E (eV): 7.96Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.9044 109a -1.0048 1.44
97a -8.8718 112a -0.1730 1.8
99a -7.9533 118a 0.5472 1.13
99a -7.9533 119a 0.6504 2.43
99a -7.9533 121a 0.7648 1.37
100a -7.5067 121a 0.7648 5.97
100a -7.5067 122a 0.8176 1.44
100a -7.5067 123a 0.9387 7.85
100a -7.5067 124a 1.0110 1.58
100a -7.5067 125a 1.0976 8.58

177 singlet∆E (eV): 7.96Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 1.32
92a -10.3402 108a -1.6683 1.35
92a -10.3402 110a -0.8456 1.38
93a -9.9044 109a -1.0048 2.79
97a -8.8718 112a -0.1730 12.82
98a -8.6608 112a -0.1730 1.38
99a -7.9533 119a 0.6504 1.65
100a -7.5067 125a 1.0976 19.56
101a -7.3058 125a 1.0976 1.24
101a -7.3058 126a 1.3262 1.23

178 singlet∆E (eV): 7.98Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 107a -1.7513 2.38
90a -10.6575 108a -1.6683 1.93
91a -10.5769 109a -1.0048 1.24
92a -10.3402 110a -0.8456 2.87
93a -9.9044 109a -1.0048 19.63
95a -9.4201 109a -1.0048 1.25
99a -7.9533 118a 0.5472 2.19
99a -7.9533 119a 0.6504 4.75
99a -7.9533 123a 0.9387 1.55
99a -7.9533 125a 1.0976 1.48

179 singlet∆E (eV): 7.98Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 110a -0.8456 1.27
92a -10.3402 107a -1.7513 5.54
92a -10.3402 108a -1.6683 9.27
92a -10.3402 110a -0.8456 11.25
93a -9.9044 109a -1.0048 11.91
95a -9.4201 110a -0.8456 1.64
97a -8.8718 112a -0.1730 8.87
98a -8.6608 113a 0.0486 1.55
99a -7.9533 119a 0.6504 1.07
101a -7.3058 124a 1.0110 1.07

180 singlet∆E (eV): 8.00Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 107a -1.7513 1.77
90a -10.6575 108a -1.6683 1.26
90a -10.6575 110a -0.8456 1.88
91a -10.5769 107a -1.7513 9.05
91a -10.5769 109a -1.0048 1.06
92a -10.3402 107a -1.7513 7.37
92a -10.3402 108a -1.6683 10.02
92a -10.3402 109a -1.0048 1.34
92a -10.3402 110a -0.8456 13.76
93a -9.9044 109a -1.0048 7.12

181 singlet∆E (eV): 8.00Osc. strength : 2.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.8718 111a -0.4613 2.65
97a -8.8718 112a -0.1730 5.73
97a -8.8718 114a 0.0770 9.17
98a -8.6608 113a 0.0486 17.99
98a -8.6608 114a 0.0770 37.3
99a -7.9533 119a 0.6504 1.3
100a -7.5067 124a 1.0110 1.57
100a -7.5067 125a 1.0976 2.71
101a -7.3058 126a 1.3262 2.11
104a -7.1352 127a 1.3281 1.47

182 singlet∆E (eV): 8.02Osc. strength : 8.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 106a -2.1326 1.37
90a -10.6575 107a -1.7513 1.84
90a -10.6575 108a -1.6683 1.21
92a -10.3402 108a -1.6683 1.76
92a -10.3402 110a -0.8456 4.6
93a -9.9044 109a -1.0048 3.66
95a -9.4201 110a -0.8456 1.24
97a -8.8718 112a -0.1730 1.11
98a -8.6608 113a 0.0486 3.13
98a -8.6608 114a 0.0770 1.07

183 singlet∆E (eV): 8.03Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 2.47
91a -10.5769 107a -1.7513 5.01
92a -10.3402 108a -1.6683 3.11
97a -8.8718 112a -0.1730 4.98
98a -8.6608 113a 0.0486 2.44
100a -7.5067 123a 0.9387 1.56
100a -7.5067 124a 1.0110 3.78
100a -7.5067 125a 1.0976 5.51
100a -7.5067 126a 1.3262 1.66
101a -7.3058 127a 1.3281 14.61

184 singlet∆E (eV): 8.04Osc. strength : 4.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 2.15
91a -10.5769 107a -1.7513 12.9
91a -10.5769 108a -1.6683 1.94
91a -10.5769 109a -1.0048 1.16
91a -10.5769 110a -0.8456 1.21
92a -10.3402 108a -1.6683 14.58
92a -10.3402 110a -0.8456 3.6
95a -9.4201 111a -0.4613 12.02
98a -8.6608 113a 0.0486 1.51
102a -7.2604 126a 1.3262 7.29

185 singlet∆E (eV): 8.05Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 107a -1.7513 1.46
96a -9.2434 111a -0.4613 9.25
96a -9.2434 113a 0.0486 2.31
96a -9.2434 115a 0.3297 1.97
97a -8.8718 112a -0.1730 10.3
97a -8.8718 114a 0.0770 1.54
98a -8.6608 113a 0.0486 27.4
98a -8.6608 114a 0.0770 4.99
98a -8.6608 116a 0.3938 1.66
100a -7.5067 124a 1.0110 1.33

186 singlet∆E (eV): 8.05Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 107a -1.7513 11.03
95a -9.4201 111a -0.4613 1.37
96a -9.2434 111a -0.4613 1.31
97a -8.8718 112a -0.1730 1.5
98a -8.6608 113a 0.0486 3.16
98a -8.6608 114a 0.0770 3.96
100a -7.5067 123a 0.9387 1.25
100a -7.5067 125a 1.0976 5.11
100a -7.5067 126a 1.3262 1.03
100a -7.5067 127a 1.3281 2.02

187 singlet∆E (eV): 8.06Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 107a -1.7513 1.09
92a -10.3402 108a -1.6683 1.78
95a -9.4201 111a -0.4613 6.65
100a -7.5067 125a 1.0976 3.06
101a -7.3058 126a 1.3262 8.92
101a -7.3058 128a 1.4567 1.53
101a -7.3058 129a 1.5066 2.66
102a -7.2604 123a 0.9387 1.09
102a -7.2604 125a 1.0976 2.52
102a -7.2604 126a 1.3262 22.53

188 singlet∆E (eV): 8.07Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 107a -1.7513 4.14
93a -9.9044 110a -0.8456 4.42
95a -9.4201 111a -0.4613 22.04
95a -9.4201 113a 0.0486 1.24
95a -9.4201 114a 0.0770 1.02
96a -9.2434 111a -0.4613 7.02
96a -9.2434 113a 0.0486 1.78
96a -9.2434 115a 0.3297 2.58
99a -7.9533 122a 0.8176 2.01
99a -7.9533 123a 0.9387 1.03

189 singlet∆E (eV): 8.08Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 107a -1.7513 1.64
93a -9.9044 109a -1.0048 1.22
95a -9.4201 111a -0.4613 2.3
96a -9.2434 111a -0.4613 17.93
96a -9.2434 113a 0.0486 3.55
96a -9.2434 115a 0.3297 6.57
96a -9.2434 116a 0.3938 2.05
96a -9.2434 117a 0.4554 1.25
96a -9.2434 119a 0.6504 1.83
98a -8.6608 113a 0.0486 4.31

190 singlet∆E (eV): 8.08Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4201 111a -0.4613 6.25
96a -9.2434 111a -0.4613 6.86
96a -9.2434 113a 0.0486 1.25
96a -9.2434 115a 0.3297 2.91
96a -9.2434 116a 0.3938 1.11
97a -8.8718 112a -0.1730 3.5
97a -8.8718 114a 0.0770 1.05
98a -8.6608 113a 0.0486 6.19
100a -7.5067 125a 1.0976 2.76
100a -7.5067 127a 1.3281 2.72

191 singlet∆E (eV): 8.09Osc. strength : 7.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 108a -1.6683 2.97
92a -10.3402 108a -1.6683 3.8
92a -10.3402 110a -0.8456 3.83
95a -9.4201 110a -0.8456 1.27
95a -9.4201 111a -0.4613 21.02
95a -9.4201 113a 0.0486 1.03
99a -7.9533 122a 0.8176 1.07
99a -7.9533 123a 0.9387 1.06
100a -7.5067 123a 0.9387 1.94
100a -7.5067 125a 1.0976 2.82

192 singlet∆E (eV): 8.10Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 108a -1.6683 2.2
91a -10.5769 109a -1.0048 1.07
100a -7.5067 129a 1.5066 1.26
101a -7.3058 129a 1.5066 3.56
101a -7.3058 131a 1.6101 1.28
102a -7.2604 126a 1.3262 1.24
102a -7.2604 127a 1.3281 1.32
102a -7.2604 128a 1.4567 4.25
103a -7.2351 125a 1.0976 4.16
103a -7.2351 126a 1.3262 11.12

193 singlet∆E (eV): 8.11Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.7229 105a -2.4027 1.65
90a -10.6575 107a -1.7513 4.61
91a -10.5769 108a -1.6683 1.49
92a -10.3402 107a -1.7513 1.44
92a -10.3402 108a -1.6683 2.04
92a -10.3402 110a -0.8456 3.12
93a -9.9044 109a -1.0048 1.38
93a -9.9044 110a -0.8456 2.87
97a -8.8718 114a 0.0770 1.36
100a -7.5067 123a 0.9387 1.18

194 singlet∆E (eV): 8.12Osc. strength : 5.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5769 108a -1.6683 1.35
91a -10.5769 109a -1.0048 1.62
91a -10.5769 110a -0.8456 1.97
93a -9.9044 109a -1.0048 3.87
93a -9.9044 110a -0.8456 19.34
95a -9.4201 110a -0.8456 1.38
95a -9.4201 111a -0.4613 1.67
96a -9.2434 111a -0.4613 2.27
99a -7.9533 118a 0.5472 1.08
99a -7.9533 122a 0.8176 10.18

195 singlet∆E (eV): 8.12Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -11.7229 105a -2.4027 1.2
91a -10.5769 107a -1.7513 5.07
92a -10.3402 108a -1.6683 6.73
92a -10.3402 110a -0.8456 2.52
93a -9.9044 110a -0.8456 1.94
95a -9.4201 111a -0.4613 2.36
98a -8.6608 114a 0.0770 1.25
100a -7.5067 126a 1.3262 3.52
100a -7.5067 128a 1.4567 1.78
101a -7.3058 128a 1.4567 15.17

196 singlet∆E (eV): 8.13Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 107a -1.7513 2.75
89a -10.8203 109a -1.0048 8.04
89a -10.8203 110a -0.8456 1.93
90a -10.6575 107a -1.7513 3.48
90a -10.6575 109a -1.0048 2.35
91a -10.5769 108a -1.6683 3.79
91a -10.5769 109a -1.0048 21.39
91a -10.5769 110a -0.8456 5.28
92a -10.3402 110a -0.8456 1.41
93a -9.9044 109a -1.0048 1.32

197 singlet∆E (eV): 8.14Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 106a -2.1326 1.09
89a -10.8203 109a -1.0048 3.89
90a -10.6575 107a -1.7513 5.3
90a -10.6575 108a -1.6683 2.22
90a -10.6575 109a -1.0048 1.59
91a -10.5769 108a -1.6683 2.62
91a -10.5769 109a -1.0048 11.34
94a -9.4617 111a -0.4613 3.99
95a -9.4201 111a -0.4613 1.23
97a -8.8718 113a 0.0486 2.1

198 singlet∆E (eV): 8.15Osc. strength : 9.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 109a -1.0048 3.17
90a -10.6575 107a -1.7513 1.59
90a -10.6575 108a -1.6683 1.26
91a -10.5769 109a -1.0048 8.47
91a -10.5769 110a -0.8456 1.08
97a -8.8718 113a 0.0486 6.62
97a -8.8718 114a 0.0770 26.26
98a -8.6608 114a 0.0770 6.31
98a -8.6608 115a 0.3297 9.71
98a -8.6608 118a 0.5472 1.04

199 singlet∆E (eV): 8.16Osc. strength : 4.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.8203 110a -0.8456 1.56
91a -10.5769 108a -1.6683 5.21
91a -10.5769 110a -0.8456 3.68
93a -9.9044 110a -0.8456 14.77
97a -8.8718 114a 0.0770 4.14
99a -7.9533 120a 0.7255 1.17
99a -7.9533 122a 0.8176 9.99
99a -7.9533 123a 0.9387 1.28
99a -7.9533 125a 1.0976 1.97
100a -7.5067 126a 1.3262 1.76

200 singlet∆E (eV): 8.17Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6575 107a -1.7513 1.29
94a -9.4617 111a -0.4613 72.23
94a -9.4617 113a 0.0486 1.76
94a -9.4617 114a 0.0770 2.23
94a -9.4617 116a 0.3938 1.18
99a -7.9533 122a 0.8176 1.58
103a -7.2351 132a 1.7277 1.01

Final results

Total Energy -2314.52928635 Eh
Final Single Point Energy -2314.45287749
CPCM Dielectric -0.38449221 Eh
Nuclear Repulsion 2848.03232569 Eh

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