GENERAL INFO

Title: /Principal_dataset/3m 3m-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328605
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H18N6O2S2
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 C15 1.648423
S2 C13 1.649188
N3 H21 1.064996
N3 H20 1.024486
N3 C16 1.440215
N3 H30 1.027762
N4 H29 1.028516
N4 H23 1.024890
N4 C10 1.437904
N4 H22 1.062876
O5 C19 1.230493
O6 C9 1.231575
C7 H24 1.091999
C7 C8 1.510456
C7 C18 1.505575
C7 C43 1.510315
C8 C10 1.346982
C8 C9 1.444660
C9 N11 1.370033
C10 N12 1.352394
N11 H28 1.014956
N11 C13 1.359331
N12 H27 1.014838
N12 C13 1.360674
N14 H26 1.015583
N14 C16 1.351482
N14 C15 1.361812
C15 N17 1.358950
C16 C18 1.348351
N17 H25 1.015079
N17 C19 1.371922
C18 C19 1.444116
C31 C33 1.396611
C31 C32 1.386479
C31 H38 1.085489
C32 H39 1.084510
C32 C36 1.386933
C33 C34 1.398807
C33 C37 1.460310
C34 C35 1.383413
C34 H42 1.084302
C35 H41 1.084718
C35 C36 1.390980
C36 H40 1.084423
C37 H44 1.089180
C37 C43 1.332844
C43 H45 1.084314

Solvation input

CPCM Dielectric -0.37903544Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1932.38616683 Eh
Nuclear Repulsion 2759.02448003 Eh
Electronic Energy -4691.41064687 Eh
One Electron Energy -8077.13139400 Eh
Two Electron Energy 3385.72074713 Eh
Potential Energy -3857.34688641 Eh
Kinetic Energy 1924.96071958 Eh
Virial Ratio 2.00385745

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 6.99018 -6.89633 0.09386
y -1.26426 -0.88466 -2.14892
z 20.18935 -20.55061 -0.36126
μ [Debye] 5.54389

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 -71.014890 0.00 0 0.0000
1 singlet -70.878609 3.71 29910 334.338 1.97E-02 -3.69E-01 2.24E-01 1.74E-01 4.66E-01
2 singlet -70.877489 3.74 30156 331.613 6.59E-03 -2.23E-01 1.44E-01 3.58E-02 2.68E-01
3 singlet -70.877280 3.74 30202 331.111 5.76E-03 2.07E-01 -1.29E-01 -5.17E-02 2.50E-01
4 singlet -70.869244 3.96 31965 312.841 5.72E-02 -2.55E-01 3.39E-02 -7.23E-01 7.67E-01
5 singlet -70.865996 4.05 32678 306.016 2.53E-01 1.16 -7.39E-01 -8.12E-01 1.59
6 singlet -70.860596 4.20 33863 295.307 1.47E-02 2.27E-01 -1.17E-01 2.79E-01 3.79E-01
7 singlet -70.860255 4.21 33938 294.656 3.13E-03 -1.37E-01 5.24E-02 -9.31E-02 1.74E-01
8 singlet -70.859364 4.23 34134 292.968 5.73E-04 2.01E-02 -4.53E-03 -7.14E-02 7.43E-02
9 singlet -70.853427 4.39 35437 282.194 2.71E-02 -1.60E-01 -1.36E-02 -4.75E-01 5.02E-01
10 singlet -70.851022 4.46 35965 278.053 1.51E-01 1.11 -8.00E-05 3.67E-01 1.17
11 singlet -70.849255 4.51 36352 275.087 2.31E-02 3.67E-01 3.22E-02 -2.70E-01 4.57E-01
12 singlet -70.848882 4.52 36434 274.470 1.77E-02 -1.12E-01 -2.81E-02 -3.83E-01 4.00E-01
13 singlet -70.848596 4.53 36497 273.997 2.62E-01 8.17E-01 -3.56E-03 1.30 1.54
14 singlet -70.846503 4.58 36956 270.591 1.04E-03 1.91E-02 -3.75E-02 -8.69E-02 9.66E-02
15 singlet -70.842616 4.69 37810 264.485 2.05E-03 -3.62E-02 7.91E-03 1.28E-01 1.33E-01
16 singlet -70.838396 4.80 38736 258.161 4.41E-01 -1.36E-01 -2.33E-01 -1.91 1.93
17 singlet -70.837442 4.83 38945 256.774 5.38E-01 -1.87 3.23E-01 9.57E-01 2.13
18 singlet -70.835912 4.87 39281 254.580 1.73E-01 -4.40E-01 -1.80E-01 -1.10 1.20
19 singlet -70.831395 4.99 40272 248.312 2.09E-02 1.26E-01 2.60E-01 2.95E-01 4.13E-01
20 singlet -70.829731 5.04 40637 246.081 5.36E-02 -2.08E-01 -8.21E-02 -6.20E-01 6.59E-01
21 singlet -70.828833 5.06 40835 244.893 8.55E-04 7.25E-02 3.96E-02 7.38E-03 8.30E-02
22 singlet -70.827617 5.10 41102 243.302 8.70E-04 4.09E-02 -1.89E-02 7.01E-02 8.34E-02
23 singlet -70.827491 5.10 41129 243.139 2.41E-01 -1.09 2.82E-01 8.01E-01 1.38
24 singlet -70.826242 5.13 41403 241.529 1.40E-01 -3.40E-01 -4.28E-02 -9.99E-01 1.05
25 singlet -70.824037 5.19 41887 238.739 1.12E-01 -3.93E-01 7.72E-01 -3.69E-01 9.41E-01
26 singlet -70.820989 5.28 42556 234.986 4.31E-03 7.96E-02 -1.64E-01 -1.95E-03 1.82E-01
27 singlet -70.819118 5.33 42967 232.740 1.54E-03 -5.85E-02 7.55E-02 -5.18E-02 1.08E-01
28 singlet -70.817867 5.36 43241 231.263 6.65E-02 -7.01E-01 1.15E-01 -2.49E-02 7.11E-01
29 singlet -70.816649 5.39 43509 229.842 6.43E-05 1.94E-03 -1.02E-02 1.94E-02 2.21E-02
30 singlet -70.813456 5.48 44209 226.198 3.49E-03 -2.35E-02 -2.48E-02 1.57E-01 1.61E-01
31 singlet -70.813178 5.49 44271 225.886 7.09E-03 1.51E-01 1.60E-01 6.43E-02 2.29E-01
32 singlet -70.811121 5.54 44722 223.606 2.52E-03 -9.10E-02 -9.92E-02 -2.10E-02 1.36E-01
33 singlet -70.810573 5.56 44842 223.006 2.70E-03 -9.91E-02 -7.81E-02 6.26E-02 1.40E-01
34 singlet -70.809209 5.60 45142 221.528 1.91E-03 -1.94E-02 -2.96E-02 -1.12E-01 1.18E-01
35 singlet -70.808420 5.62 45315 220.681 2.82E-03 8.12E-02 -9.37E-02 7.18E-02 1.43E-01
36 singlet -70.801634 5.80 46804 213.659 1.69E-02 -5.42E-03 1.15E-01 -3.25E-01 3.45E-01
37 singlet -70.799247 5.87 47328 211.294 1.55E-02 6.26E-02 -2.92E-01 -1.36E-01 3.28E-01
38 singlet -70.798779 5.88 47431 210.836 4.22E-02 4.08E-01 -7.09E-02 -3.48E-01 5.41E-01
39 singlet -70.798400 5.89 47514 210.468 2.33E-03 -3.91E-02 5.29E-02 -1.08E-01 1.27E-01
40 singlet -70.797429 5.92 47727 209.527 1.47E-02 -1.28E-01 -8.59E-02 -2.78E-01 3.18E-01
41 singlet -70.797267 5.92 47762 209.372 1.21E-01 -3.92E-01 -7.73E-01 2.91E-01 9.14E-01
42 singlet -70.796743 5.94 47878 208.868 2.16E-01 1.15E-01 9.03E-02 -1.21 1.22
43 singlet -70.795799 5.96 48085 207.969 6.71E-02 2.47E-01 1.49E-01 -6.13E-01 6.78E-01
44 singlet -70.794560 6.00 48357 206.799 1.03E-02 -2.24E-01 3.35E-02 -1.38E-01 2.65E-01
45 singlet -70.790658 6.10 49213 203.200 3.36E-02 3.40E-01 -3.06E-01 -1.20E-01 4.74E-01
46 singlet -70.788598 6.16 49665 201.350 6.99E-03 5.61E-03 3.16E-02 -2.12E-01 2.15E-01
47 singlet -70.788489 6.16 49689 201.254 4.64E-03 1.50E-01 -6.50E-02 6.18E-02 1.75E-01
48 singlet -70.787409 6.19 49926 200.298 1.30E-02 3.13E-02 -1.19E-01 2.66E-01 2.93E-01
49 singlet -70.786888 6.20 50040 199.841 2.10E-02 -1.83E-01 1.97E-01 2.56E-01 3.71E-01
50 singlet -70.785124 6.25 50428 198.306 8.45E-02 2.02E-01 -2.80E-01 -6.57E-01 7.42E-01
51 singlet -70.784851 6.26 50488 198.071 5.33E-02 -8.51E-02 5.66E-01 1.41E-01 5.89E-01
52 singlet -70.784237 6.28 50622 197.544 1.01E-01 -2.24E-01 7.40E-01 2.49E-01 8.13E-01
53 singlet -70.782122 6.33 51086 195.749 5.85E-03 -5.97E-02 1.17E-01 -1.42E-01 1.94E-01
54 singlet -70.781332 6.36 51260 195.087 4.24E-04 -5.38E-03 5.17E-02 -3.79E-03 5.21E-02
55 singlet -70.780989 6.36 51335 194.800 7.25E-03 -1.04E-02 -7.37E-02 2.02E-01 2.15E-01
56 singlet -70.779602 6.40 51640 193.652 1.84E-01 1.60E-01 -8.87E-01 -5.99E-01 1.08
57 singlet -70.779174 6.41 51733 193.301 4.88E-02 -5.25E-02 5.01E-01 2.37E-01 5.57E-01
58 singlet -70.779058 6.42 51759 193.206 2.85E-03 -5.18E-02 -1.18E-01 3.69E-02 1.34E-01
59 singlet -70.778693 6.43 51839 192.907 1.64E-02 -5.80E-02 2.84E-01 1.40E-01 3.22E-01
60 singlet -70.778325 6.44 51920 192.607 4.15E-02 -2.45E-01 -3.55E-01 -2.76E-01 5.13E-01
61 singlet -70.778293 6.44 51927 192.581 2.09E-02 1.27E-01 3.20E-01 1.19E-01 3.64E-01
62 singlet -70.778126 6.44 51963 192.445 1.41E-02 1.16E-01 -2.43E-01 1.29E-01 2.99E-01
63 singlet -70.777426 6.46 52117 191.878 1.37E-02 -1.05E-01 1.48E-01 2.31E-01 2.94E-01
64 singlet -70.777018 6.47 52207 191.549 4.57E-02 -1.65E-01 -3.99E-01 -3.18E-01 5.36E-01
65 singlet -70.776705 6.48 52275 191.297 6.08E-02 -1.48E-01 5.90E-01 1.11E-01 6.19E-01
66 singlet -70.776370 6.49 52349 191.028 3.34E-02 1.96E-01 -3.91E-01 -1.36E-01 4.58E-01
67 singlet -70.776208 6.49 52384 190.898 2.42E-02 3.49E-02 -3.79E-01 8.59E-02 3.90E-01
68 singlet -70.775716 6.51 52492 190.506 1.10E-02 -1.18E-01 -1.99E-02 2.34E-01 2.63E-01
69 singlet -70.774526 6.54 52753 189.563 1.08E-01 4.14E-01 -8.75E-02 7.03E-01 8.21E-01
70 singlet -70.773246 6.58 53035 188.558 8.49E-03 -1.22E-01 1.30E-01 1.44E-01 2.29E-01
71 singlet -70.773017 6.58 53085 188.380 8.19E-02 -3.12E-02 5.04E-01 5.02E-01 7.13E-01
72 singlet -70.772646 6.59 53166 188.092 1.11E-01 -4.68E-01 9.77E-02 -6.77E-01 8.29E-01
73 singlet -70.772104 6.61 53285 187.672 1.20E-01 1.15E-01 6.17E-01 5.91E-01 8.62E-01
74 singlet -70.770959 6.64 53536 186.791 1.62E-02 -2.14E-01 4.35E-02 -2.27E-01 3.15E-01
75 singlet -70.770667 6.65 53600 186.568 1.53E-03 -5.68E-02 5.86E-02 -5.26E-02 9.71E-02
76 singlet -70.770545 6.65 53627 186.474 2.46E-02 1.03E-01 -1.58E-01 -3.39E-01 3.89E-01
77 singlet -70.769679 6.67 53817 185.816 7.71E-04 -1.48E-02 6.70E-02 3.80E-04 6.87E-02
78 singlet -70.768932 6.69 53981 185.251 7.64E-04 5.82E-02 -3.46E-02 -7.92E-03 6.82E-02
79 singlet -70.768641 6.70 54045 185.032 9.35E-03 -4.04E-02 -3.15E-02 2.33E-01 2.38E-01
80 singlet -70.768491 6.70 54078 184.919 1.29E-02 -1.05E-02 -9.09E-02 -2.65E-01 2.80E-01
81 singlet -70.767437 6.73 54309 184.132 5.03E-03 -1.05E-01 -1.04E-01 -9.23E-02 1.74E-01
82 singlet -70.767423 6.73 54312 184.122 8.56E-04 -4.03E-02 -1.64E-02 -5.73E-02 7.20E-02
83 singlet -70.766689 6.75 54474 183.577 1.33E-02 5.92E-02 -1.71E-01 -2.17E-01 2.83E-01
84 singlet -70.766213 6.77 54578 183.225 9.12E-03 1.39E-01 7.92E-02 -1.71E-01 2.34E-01
85 singlet -70.765811 6.78 54666 182.930 3.49E-02 8.64E-02 -4.34E-01 -1.18E-01 4.58E-01
86 singlet -70.765550 6.78 54724 182.739 3.99E-02 1.83E-01 1.25E-01 4.36E-01 4.90E-01
87 singlet -70.765476 6.79 54740 182.684 3.47E-03 1.38E-01 -2.20E-02 3.42E-02 1.44E-01
88 singlet -70.764887 6.80 54869 182.254 5.80E-03 -6.50E-02 -1.43E-01 -9.98E-02 1.86E-01
89 singlet -70.763883 6.83 55089 181.525 2.26E-03 -9.70E-02 8.12E-03 -6.35E-02 1.16E-01
90 singlet -70.762668 6.86 55356 180.650 1.18E-02 5.19E-02 2.54E-01 5.66E-02 2.65E-01
91 singlet -70.761640 6.89 55582 179.917 2.95E-02 5.34E-02 2.07E-01 -3.59E-01 4.18E-01
92 singlet -70.760588 6.92 55813 179.173 1.28E-02 2.25E-01 3.99E-02 1.54E-01 2.75E-01
93 singlet -70.760491 6.92 55834 179.105 3.01E-02 -2.90E-01 2.43E-02 -3.04E-01 4.21E-01
94 singlet -70.759386 6.95 56076 178.330 3.21E-03 -2.61E-03 4.78E-02 1.28E-01 1.37E-01
95 singlet -70.759313 6.95 56092 178.279 8.51E-03 1.92E-01 -2.70E-02 1.09E-01 2.23E-01
96 singlet -70.759021 6.96 56157 178.075 1.94E-02 -2.22E-01 2.54E-01 7.87E-03 3.38E-01
97 singlet -70.758936 6.96 56175 178.016 1.10E-02 -1.89E-01 1.64E-01 -3.92E-02 2.53E-01
98 singlet -70.758739 6.97 56218 177.879 2.19E-03 1.05E-02 -2.61E-02 1.09E-01 1.13E-01
99 singlet -70.758132 6.99 56352 177.459 9.68E-03 -8.24E-02 -1.13E-01 -1.91E-01 2.37E-01
100 singlet -70.757918 6.99 56399 177.311 1.96E-02 -2.21E-01 -1.90E-01 -1.71E-01 3.38E-01
101 singlet -70.757380 7.01 56517 176.941 3.46E-03 -8.49E-02 -1.04E-01 -4.48E-02 1.42E-01
102 singlet -70.756382 7.03 56736 176.258 2.22E-03 -1.49E-02 -6.31E-02 -9.32E-02 1.13E-01
103 singlet -70.756234 7.04 56768 176.157 3.82E-03 -4.22E-02 -8.30E-02 -1.16E-01 1.48E-01
104 singlet -70.756060 7.04 56806 176.038 1.43E-02 -1.28E-01 -1.89E-01 -1.75E-01 2.88E-01
105 singlet -70.755403 7.06 56951 175.593 1.08E-02 4.05E-02 2.25E-01 1.01E-01 2.50E-01
106 singlet -70.755213 7.07 56992 175.464 2.97E-03 4.10E-02 -8.24E-02 -9.34E-02 1.31E-01
107 singlet -70.753907 7.10 57279 174.586 1.72E-02 1.83E-01 1.31E-01 -2.20E-01 3.15E-01
108 singlet -70.753636 7.11 57338 174.405 1.47E-02 2.84E-01 4.22E-02 3.84E-02 2.90E-01
109 singlet -70.753333 7.12 57405 174.203 1.96E-02 1.50E-01 2.35E-01 1.86E-01 3.35E-01
110 singlet -70.753144 7.12 57446 174.077 4.17E-03 -3.54E-02 -2.48E-02 1.48E-01 1.54E-01
111 singlet -70.752849 7.13 57511 173.881 7.19E-04 -7.10E-03 4.99E-02 3.96E-02 6.41E-02
112 singlet -70.751968 7.15 57704 173.299 4.27E-02 -8.86E-02 6.60E-02 4.81E-01 4.93E-01
113 singlet -70.751528 7.17 57801 173.009 5.57E-03 -1.52E-02 8.45E-02 -1.56E-01 1.78E-01
114 singlet -70.751098 7.18 57895 172.727 2.94E-02 -8.03E-02 -5.96E-02 -3.96E-01 4.08E-01
115 singlet -70.750786 7.19 57964 172.523 1.43E-02 2.90E-02 1.79E-01 -2.19E-01 2.85E-01
116 singlet -70.750353 7.20 58059 172.241 1.39E-03 8.01E-02 -2.95E-02 2.53E-02 8.90E-02
117 singlet -70.749949 7.21 58148 171.978 1.08E-02 -1.69E-01 -3.39E-02 -1.77E-01 2.47E-01
118 singlet -70.749617 7.22 58220 171.763 3.94E-02 -4.15E-01 -1.16E-01 -1.92E-01 4.72E-01
119 singlet -70.749195 7.23 58313 171.490 1.49E-02 2.29E-01 1.73E-01 -3.92E-02 2.90E-01
120 singlet -70.748672 7.24 58428 171.153 6.01E-03 -1.16E-01 1.41E-01 1.43E-02 1.84E-01
121 singlet -70.748276 7.25 58515 170.899 2.58E-03 2.31E-02 -2.11E-02 -1.16E-01 1.20E-01
122 singlet -70.747901 7.27 58597 170.659 1.90E-03 3.94E-02 3.37E-02 8.93E-02 1.03E-01
123 singlet -70.747839 7.27 58611 170.619 1.00E-02 7.19E-02 -1.04E-01 -2.01E-01 2.37E-01
124 singlet -70.747547 7.27 58675 170.433 4.65E-04 -1.77E-02 4.76E-02 5.55E-03 5.10E-02
125 singlet -70.747302 7.28 58728 170.277 3.25E-03 -1.08E-01 -7.31E-02 -3.34E-02 1.35E-01
126 singlet -70.747117 7.29 58769 170.159 1.80E-03 1.09E-02 -7.67E-02 -6.40E-02 1.00E-01
127 singlet -70.746891 7.29 58819 170.016 7.14E-03 -4.84E-02 1.59E-01 1.09E-01 1.99E-01
128 singlet -70.746374 7.31 58932 169.688 1.93E-03 -8.17E-02 -4.55E-02 -4.55E-02 1.04E-01
129 singlet -70.745556 7.33 59112 169.173 6.68E-03 1.63E-01 8.36E-02 5.99E-02 1.92E-01
130 singlet -70.745116 7.34 59208 168.897 2.84E-02 -3.09E-02 3.96E-01 2.24E-02 3.97E-01
131 singlet -70.745061 7.34 59220 168.862 4.28E-03 -3.97E-02 -1.28E-01 7.56E-02 1.54E-01
132 singlet -70.744266 7.36 59395 168.366 1.57E-02 -2.91E-01 -4.11E-02 2.26E-02 2.95E-01
133 singlet -70.744134 7.37 59424 168.284 2.80E-03 1.25E-02 6.37E-02 1.06E-01 1.24E-01
134 singlet -70.743877 7.37 59480 168.125 2.56E-03 1.03E-02 7.40E-02 -9.27E-02 1.19E-01
135 singlet -70.743014 7.40 59670 167.591 2.58E-03 -6.96E-02 -8.93E-02 -3.75E-02 1.19E-01
136 singlet -70.742536 7.41 59775 167.297 8.18E-03 4.02E-03 9.55E-02 -1.89E-01 2.12E-01
137 singlet -70.742173 7.42 59854 167.074 1.22E-02 1.28E-01 2.05E-01 -9.45E-02 2.60E-01
138 singlet -70.742029 7.42 59886 166.986 4.67E-02 -2.74E-01 -3.67E-01 2.16E-01 5.06E-01
139 singlet -70.741424 7.44 60019 166.617 4.11E-03 1.85E-02 -1.40E-01 -5.14E-02 1.50E-01
140 singlet -70.741179 7.45 60072 166.467 3.34E-03 -1.17E-01 -5.51E-02 3.85E-02 1.35E-01
141 singlet -70.739207 7.50 60505 165.277 4.67E-02 3.68E-01 3.43E-01 -2.17E-02 5.04E-01
142 singlet -70.738499 7.52 60660 164.854 4.67E-02 -6.50E-02 -4.95E-01 -6.27E-02 5.03E-01
143 singlet -70.738320 7.53 60700 164.747 1.46E-02 -1.73E-01 -2.17E-01 4.59E-02 2.82E-01
144 singlet -70.737998 7.53 60771 164.555 3.25E-02 -2.62E-01 -3.26E-01 1.68E-02 4.19E-01
145 singlet -70.737705 7.54 60835 164.381 2.91E-02 -2.33E-01 -1.66E-02 3.21E-01 3.97E-01
146 singlet -70.737564 7.55 60866 164.298 5.56E-02 3.74E-01 2.48E-01 3.13E-01 5.48E-01
147 singlet -70.737200 7.56 60946 164.083 1.36E-02 5.39E-02 -2.55E-01 -7.46E-02 2.71E-01
148 singlet -70.737052 7.56 60978 163.995 9.35E-03 -1.07E-01 5.04E-02 1.90E-01 2.24E-01
149 singlet -70.736712 7.57 61053 163.795 1.88E-02 7.40E-02 2.42E-01 -1.94E-01 3.19E-01
150 singlet -70.736432 7.58 61114 163.630 1.07E-02 -1.15E-01 5.41E-02 -2.04E-01 2.41E-01
151 singlet -70.736266 7.58 61151 163.533 1.02E-03 -7.37E-02 -5.61E-03 -6.81E-03 7.42E-02
152 singlet -70.736138 7.59 61179 163.457 6.34E-03 1.13E-01 -1.46E-01 1.82E-03 1.84E-01
153 singlet -70.735495 7.60 61320 163.081 1.50E-02 1.09E-01 2.58E-01 4.72E-02 2.84E-01
154 singlet -70.735384 7.61 61344 163.016 9.96E-03 -7.84E-02 -2.16E-01 -1.69E-02 2.31E-01
155 singlet -70.734928 7.62 61444 162.751 7.46E-03 -7.76E-02 -1.43E-01 -1.15E-01 2.00E-01
156 singlet -70.734648 7.63 61506 162.588 8.47E-03 1.77E-01 -1.21E-02 -1.17E-01 2.13E-01
157 singlet -70.733978 7.64 61653 162.200 6.34E-03 1.14E-01 -9.49E-02 -1.08E-01 1.84E-01
158 singlet -70.733843 7.65 61682 162.123 5.65E-03 -2.48E-02 -4.51E-03 -1.71E-01 1.73E-01
159 singlet -70.733476 7.66 61763 161.911 4.50E-03 8.80E-02 1.08E-01 6.72E-02 1.55E-01
160 singlet -70.733361 7.66 61788 161.845 8.46E-03 1.81E-01 -4.00E-02 1.02E-01 2.12E-01
161 singlet -70.733264 7.66 61810 161.789 4.01E-03 1.09E-01 9.38E-02 2.41E-02 1.46E-01
162 singlet -70.733018 7.67 61863 161.648 1.21E-02 8.13E-03 -1.10E-01 -2.29E-01 2.54E-01
163 singlet -70.732137 7.69 62057 161.144 1.49E-02 -2.71E-01 -7.15E-02 1.77E-02 2.81E-01
164 singlet -70.731819 7.70 62127 160.963 5.86E-03 -1.45E-01 -3.27E-02 9.40E-02 1.76E-01
165 singlet -70.731686 7.71 62156 160.888 2.70E-02 1.70E-01 1.55E-01 -3.00E-01 3.78E-01
166 singlet -70.731392 7.71 62220 160.721 1.99E-02 2.70E-03 2.26E-02 3.24E-01 3.25E-01
167 singlet -70.731063 7.72 62292 160.535 1.00E-02 -2.27E-01 9.30E-04 3.69E-02 2.30E-01
168 singlet -70.730495 7.74 62417 160.214 2.29E-02 -3.34E-01 -9.65E-02 3.89E-03 3.47E-01
169 singlet -70.730268 7.74 62467 160.086 2.01E-02 -1.72E-01 9.45E-02 2.59E-01 3.25E-01
170 singlet -70.730080 7.75 62508 159.980 4.17E-03 1.44E-01 -1.16E-02 -3.18E-02 1.48E-01
171 singlet -70.730004 7.75 62525 159.938 2.56E-02 2.40E-01 1.56E-01 -2.29E-01 3.67E-01
172 singlet -70.729743 7.76 62582 159.791 1.68E-02 2.19E-01 4.83E-02 -1.95E-01 2.97E-01
173 singlet -70.729170 7.77 62708 159.471 5.74E-03 1.67E-01 -4.47E-02 1.02E-03 1.73E-01
174 singlet -70.728946 7.78 62757 159.346 1.06E-02 -1.23E-01 -1.54E-01 1.29E-01 2.36E-01
175 singlet -70.728709 7.79 62809 159.214 1.90E-02 -2.75E-01 -1.52E-01 1.10E-02 3.15E-01
176 singlet -70.728465 7.79 62863 159.079 5.70E-02 -6.38E-02 -5.37E-01 7.92E-02 5.46E-01
177 singlet -70.727972 7.81 62971 158.805 1.74E-02 2.43E-01 -1.59E-02 -1.78E-01 3.02E-01
178 singlet -70.727814 7.81 63006 158.718 8.30E-03 -1.59E-01 6.83E-02 -1.15E-01 2.08E-01
179 singlet -70.727703 7.81 63030 158.656 1.78E-02 -3.00E-01 1.42E-02 5.17E-02 3.05E-01
180 singlet -70.727494 7.82 63076 158.541 7.47E-02 -3.88E-01 -2.98E-01 3.87E-01 6.24E-01
181 singlet -70.727277 7.83 63124 158.421 4.09E-03 1.39E-01 4.32E-02 -5.66E-03 1.46E-01
182 singlet -70.726970 7.83 63191 158.252 5.99E-03 3.26E-02 1.56E-01 7.42E-02 1.76E-01
183 singlet -70.726882 7.84 63210 158.204 2.19E-02 2.76E-01 2.29E-02 1.93E-01 3.38E-01
184 singlet -70.726710 7.84 63248 158.110 1.12E-02 2.21E-01 3.68E-03 -9.80E-02 2.42E-01
185 singlet -70.726550 7.85 63283 158.022 1.29E-02 2.84E-02 1.89E-01 -1.74E-01 2.59E-01
186 singlet -70.725948 7.86 63415 157.693 4.45E-03 1.11E-01 2.51E-02 -1.00E-01 1.52E-01
187 singlet -70.725682 7.87 63474 157.547 5.16E-03 -5.52E-02 -1.54E-01 1.37E-03 1.63E-01
188 singlet -70.725485 7.87 63517 157.440 1.52E-02 -1.96E-01 -1.73E-01 -1.02E-01 2.81E-01
189 singlet -70.725015 7.89 63620 157.185 6.72E-03 6.25E-02 1.74E-01 -2.26E-02 1.86E-01
190 singlet -70.724778 7.89 63672 157.056 1.87E-03 -1.28E-02 9.53E-02 2.04E-02 9.83E-02
191 singlet -70.724669 7.90 63696 156.998 6.21E-03 1.32E-01 7.37E-02 9.59E-02 1.79E-01
192 singlet -70.724024 7.91 63837 156.649 1.50E-02 2.34E-01 6.06E-02 1.38E-01 2.78E-01
193 singlet -70.723598 7.93 63931 156.420 3.67E-02 -3.44E-01 -1.88E-01 1.87E-01 4.35E-01
194 singlet -70.723451 7.93 63963 156.342 7.87E-02 -3.07E-02 6.35E-01 -2.18E-02 6.36E-01
195 singlet -70.723100 7.94 64040 156.153 2.84E-02 8.50E-03 3.28E-01 1.94E-01 3.82E-01
196 singlet -70.722904 7.95 64083 156.048 1.02E-02 1.41E-01 -1.14E-01 -1.40E-01 2.29E-01
197 singlet -70.722607 7.95 64148 155.890 1.47E-02 -2.33E-01 -6.04E-03 1.45E-01 2.75E-01
198 singlet -70.722467 7.96 64179 155.815 1.43E-02 -4.09E-02 2.68E-01 9.88E-03 2.71E-01
199 singlet -70.722086 7.97 64263 155.613 2.48E-02 -2.48E-01 6.11E-02 2.48E-01 3.57E-01
200 singlet -70.721944 7.97 64294 155.537 5.91E-03 6.45E-02 1.64E-02 1.60E-01 1.73E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.71Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 104a -2.3473 14.45
100a -7.2320 105a -2.0716 2.78
100a -7.2320 106a -1.7024 4.92
100a -7.2320 107a -1.6637 4.62
101a -7.2118 104a -2.3473 5.13
101a -7.2118 106a -1.7024 1.16
103a -6.7864 104a -2.3473 63.88

2 singlet∆E (eV): 3.74Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 104a -2.3473 42.39
100a -7.2320 105a -2.0716 2.18
100a -7.2320 106a -1.7024 13.07
100a -7.2320 107a -1.6637 5.2
101a -7.2118 104a -2.3473 1.9
101a -7.2118 105a -2.0716 4.56
101a -7.2118 107a -1.6637 6.7
101a -7.2118 108a -1.4260 1.59
103a -6.7864 104a -2.3473 19.07

3 singlet∆E (eV): 3.74Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 105a -2.0716 2.17
100a -7.2320 107a -1.6637 3.86
101a -7.2118 104a -2.3473 43.75
101a -7.2118 105a -2.0716 9.68
101a -7.2118 106a -1.7024 7.92
101a -7.2118 107a -1.6637 12.93
101a -7.2118 108a -1.4260 3.41
103a -6.7864 104a -2.3473 13.61

4 singlet∆E (eV): 3.96Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -6.7864 104a -2.3473 1.13
103a -6.7864 105a -2.0716 95.54

5 singlet∆E (eV): 4.05Osc. strength : 2.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 105a -2.0716 6.58
102a -7.1607 104a -2.3473 86.08
102a -7.1607 106a -1.7024 2.24

6 singlet∆E (eV): 4.20Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 104a -2.3473 36.57
99a -7.3706 106a -1.7024 4.34
100a -7.2320 104a -2.3473 2.25
100a -7.2320 105a -2.0716 2.69
100a -7.2320 106a -1.7024 5.41
100a -7.2320 107a -1.6637 2.3
102a -7.1607 105a -2.0716 37.64
102a -7.1607 107a -1.6637 3.07

7 singlet∆E (eV): 4.21Osc. strength : 3.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 104a -2.3473 4.94
100a -7.2320 104a -2.3473 14.93
100a -7.2320 105a -2.0716 16.47
100a -7.2320 106a -1.7024 30.93
100a -7.2320 107a -1.6637 15.84
101a -7.2118 104a -2.3473 1.75
101a -7.2118 106a -1.7024 3.86
102a -7.1607 105a -2.0716 6.43

8 singlet∆E (eV): 4.23Osc. strength : 5.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 104a -2.3473 1.16
100a -7.2320 106a -1.7024 2.41
100a -7.2320 107a -1.6637 1.42
101a -7.2118 104a -2.3473 12.07
101a -7.2118 105a -2.0716 23.05
101a -7.2118 106a -1.7024 25.5
101a -7.2118 107a -1.6637 27.36
101a -7.2118 108a -1.4260 3.67

9 singlet∆E (eV): 4.39Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 104a -2.3473 46.98
99a -7.3706 105a -2.0716 1.06
102a -7.1607 105a -2.0716 48.56

10 singlet∆E (eV): 4.46Osc. strength : 1.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 105a -2.0716 16.29
102a -7.1607 104a -2.3473 2.3
103a -6.7864 106a -1.7024 73.86
103a -6.7864 107a -1.6637 2.46

11 singlet∆E (eV): 4.51Osc. strength : 2.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 105a -2.0716 62.9
99a -7.3706 107a -1.6637 1.32
102a -7.1607 104a -2.3473 5.84
102a -7.1607 106a -1.7024 2.84
103a -6.7864 106a -1.7024 21.92
103a -6.7864 107a -1.6637 1.11

12 singlet∆E (eV): 4.52Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 104a -2.3473 2.71
100a -7.2320 105a -2.0716 3.64
101a -7.2118 104a -2.3473 29.98
101a -7.2118 105a -2.0716 52.22
101a -7.2118 106a -1.7024 1.34
101a -7.2118 107a -1.6637 2.08
103a -6.7864 107a -1.6637 5.71

13 singlet∆E (eV): 4.53Osc. strength : 2.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 105a -2.0716 2.89
101a -7.2118 104a -2.3473 1.91
101a -7.2118 105a -2.0716 4.21
103a -6.7864 107a -1.6637 87.98

14 singlet∆E (eV): 4.58Osc. strength : 1.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 104a -2.3473 20.41
100a -7.2320 105a -2.0716 67.99
100a -7.2320 106a -1.7024 3.9
100a -7.2320 107a -1.6637 1.19
101a -7.2118 104a -2.3473 1.68
101a -7.2118 105a -2.0716 3.48

15 singlet∆E (eV): 4.69Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 104a -2.3473 97.9

16 singlet∆E (eV): 4.80Osc. strength : 4.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 105a -2.0716 10.3
98a -7.5573 107a -1.6637 3.04
98a -7.5573 108a -1.4260 8.44
99a -7.3706 106a -1.7024 2.08
102a -7.1607 106a -1.7024 1.29
102a -7.1607 107a -1.6637 8.71
103a -6.7864 108a -1.4260 49.24
103a -6.7864 109a -0.4574 6.51
103a -6.7864 110a -0.4337 4.76

17 singlet∆E (eV): 4.83Osc. strength : 5.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6207 104a -2.3473 1.07
99a -7.3706 105a -2.0716 6.07
99a -7.3706 107a -1.6637 1.36
102a -7.1607 106a -1.7024 84.37

18 singlet∆E (eV): 4.87Osc. strength : 1.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 105a -2.0716 39.68
98a -7.5573 107a -1.6637 3.57
98a -7.5573 108a -1.4260 10.92
102a -7.1607 107a -1.6637 12.1
103a -6.7864 108a -1.4260 20.05
103a -6.7864 109a -0.4574 5.15
103a -6.7864 110a -0.4337 3.7

19 singlet∆E (eV): 4.99Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 105a -2.0716 13.43
98a -7.5573 108a -1.4260 1.48
99a -7.3706 106a -1.7024 19.66
102a -7.1607 107a -1.6637 51.56
102a -7.1607 108a -1.4260 2.3
103a -6.7864 108a -1.4260 4.9
103a -6.7864 109a -0.4574 1.28

20 singlet∆E (eV): 5.04Osc. strength : 5.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 105a -2.0716 34.73
98a -7.5573 107a -1.6637 9.54
98a -7.5573 108a -1.4260 17.03
99a -7.3706 106a -1.7024 15.12
102a -7.1607 107a -1.6637 4.24
103a -6.7864 108a -1.4260 2.94
103a -6.7864 109a -0.4574 6.85
103a -6.7864 110a -0.4337 4.68

21 singlet∆E (eV): 5.06Osc. strength : 8.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 106a -1.7024 3.99
100a -7.2320 107a -1.6637 2.75
101a -7.2118 106a -1.7024 52.75
101a -7.2118 107a -1.6637 39.06

22 singlet∆E (eV): 5.10Osc. strength : 8.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 106a -1.7024 32.32
100a -7.2320 107a -1.6637 59.73
101a -7.2118 106a -1.7024 2.2
101a -7.2118 107a -1.6637 4.06

23 singlet∆E (eV): 5.10Osc. strength : 2.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6207 104a -2.3473 1.64
99a -7.3706 106a -1.7024 6.81
99a -7.3706 107a -1.6637 81.61
102a -7.1607 106a -1.7024 3.15

24 singlet∆E (eV): 5.13Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1607 107a -1.6637 1.07
102a -7.1607 108a -1.4260 92.22

25 singlet∆E (eV): 5.19Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 107a -1.6637 1.28
98a -7.5573 108a -1.4260 2.11
99a -7.3706 104a -2.3473 4.87
99a -7.3706 106a -1.7024 43.51
99a -7.3706 107a -1.6637 6.1
99a -7.3706 108a -1.4260 1.13
101a -7.2118 108a -1.4260 1.48
102a -7.1607 105a -2.0716 1.92
102a -7.1607 107a -1.6637 13.2
103a -6.7864 108a -1.4260 13.63

26 singlet∆E (eV): 5.28Osc. strength : 4.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 108a -1.4260 2.84
101a -7.2118 106a -1.7024 3.25
101a -7.2118 107a -1.6637 5.48
101a -7.2118 108a -1.4260 85.36

27 singlet∆E (eV): 5.33Osc. strength : 1.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 108a -1.4260 2.01
100a -7.2320 107a -1.6637 1.13
100a -7.2320 108a -1.4260 91.09
101a -7.2118 108a -1.4260 2.97

28 singlet∆E (eV): 5.36Osc. strength : 6.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6207 104a -2.3473 3.01
99a -7.3706 108a -1.4260 89.99
100a -7.2320 108a -1.4260 1.87

29 singlet∆E (eV): 5.39Osc. strength : 6.43E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 106a -1.7024 97.09
98a -7.5573 108a -1.4260 1.7

30 singlet∆E (eV): 5.48Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 107a -1.6637 77.27
98a -7.5573 108a -1.4260 19.1
103a -6.7864 109a -0.4574 1.8

31 singlet∆E (eV): 5.49Osc. strength : 7.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 1.35
93a -9.4583 105a -2.0716 5.09
94a -9.3581 104a -2.3473 15.19
94a -9.3581 105a -2.0716 6.21
94a -9.3581 106a -1.7024 3.6
96a -8.7383 105a -2.0716 1.24
97a -8.6207 104a -2.3473 54.47
99a -7.3706 107a -1.6637 1.64
99a -7.3706 108a -1.4260 1.98

32 singlet∆E (eV): 5.54Osc. strength : 2.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 14.59
93a -9.4583 106a -1.7024 4.88
94a -9.3581 104a -2.3473 10.47
94a -9.3581 105a -2.0716 24.63
94a -9.3581 106a -1.7024 2.18
94a -9.3581 107a -1.6637 3.04
95a -8.9612 104a -2.3473 9.17
96a -8.7383 104a -2.3473 1.96
96a -8.7383 105a -2.0716 2.29
97a -8.6207 104a -2.3473 16.47

33 singlet∆E (eV): 5.56Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 4.48
93a -9.4583 105a -2.0716 13.76
93a -9.4583 106a -1.7024 1.6
93a -9.4583 107a -1.6637 2.06
94a -9.3581 104a -2.3473 13.22
94a -9.3581 106a -1.7024 3.45
95a -8.9612 105a -2.0716 4.54
96a -8.7383 104a -2.3473 37.49
97a -8.6207 104a -2.3473 10.84
97a -8.6207 105a -2.0716 1.6

34 singlet∆E (eV): 5.60Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 5.63
93a -9.4583 105a -2.0716 11.78
93a -9.4583 106a -1.7024 2.22
93a -9.4583 107a -1.6637 1.68
94a -9.3581 104a -2.3473 6.85
94a -9.3581 105a -2.0716 1.69
94a -9.3581 106a -1.7024 2.08
95a -8.9612 104a -2.3473 7.17
95a -8.9612 105a -2.0716 2.27
96a -8.7383 104a -2.3473 45.21

35 singlet∆E (eV): 5.62Osc. strength : 2.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7383 104a -2.3473 1.95
103a -6.7864 109a -0.4574 38.71
103a -6.7864 110a -0.4337 41.84
103a -6.7864 111a -0.1689 6.02
103a -6.7864 112a 0.0310 1.44
103a -6.7864 113a 0.0586 3.92

36 singlet∆E (eV): 5.80Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7383 104a -2.3473 3.01
96a -8.7383 106a -1.7024 2.31
97a -8.6207 105a -2.0716 82.54
97a -8.6207 107a -1.6637 1.08

37 singlet∆E (eV): 5.87Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 105a -2.0716 1.58
96a -8.7383 105a -2.0716 76.55
96a -8.7383 107a -1.6637 3.69
97a -8.6207 106a -1.7024 9.12

38 singlet∆E (eV): 5.88Osc. strength : 4.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 111a -0.1689 8.87
99a -7.3706 112a 0.0310 1.76
102a -7.1607 109a -0.4574 30.07
102a -7.1607 110a -0.4337 39.79
102a -7.1607 113a 0.0586 1.32
103a -6.7864 112a 0.0310 5.3
103a -6.7864 113a 0.0586 5.55

39 singlet∆E (eV): 5.89Osc. strength : 2.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 1.37
93a -9.4583 105a -2.0716 2.53
93a -9.4583 106a -1.7024 2.35
94a -9.3581 105a -2.0716 6.7
94a -9.3581 107a -1.6637 1.41
95a -8.9612 104a -2.3473 78.73
96a -8.7383 104a -2.3473 2.46
97a -8.6207 104a -2.3473 1.06

40 singlet∆E (eV): 5.92Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 109a -0.4574 2.3
100a -7.2320 110a -0.4337 2.52
100a -7.2320 111a -0.1689 9.52
100a -7.2320 112a 0.0310 3.23
100a -7.2320 113a 0.0586 1.11
101a -7.2118 109a -0.4574 19.51
101a -7.2118 110a -0.4337 30.02
101a -7.2118 111a -0.1689 11.42
101a -7.2118 112a 0.0310 6.22
101a -7.2118 113a 0.0586 3.34

41 singlet∆E (eV): 5.92Osc. strength : 1.21E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 108a -1.4260 1.29
100a -7.2320 109a -0.4574 18.83
100a -7.2320 110a -0.4337 24.87
100a -7.2320 111a -0.1689 6.1
100a -7.2320 112a 0.0310 1.29
100a -7.2320 113a 0.0586 5.78
100a -7.2320 114a 0.3292 1.99
101a -7.2118 109a -0.4574 1.67
101a -7.2118 110a -0.4337 3.25
101a -7.2118 111a -0.1689 11.55

42 singlet∆E (eV): 5.94Osc. strength : 2.16E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 108a -1.4260 18.11
99a -7.3706 109a -0.4574 1.8
99a -7.3706 110a -0.4337 4.96
100a -7.2320 109a -0.4574 3.28
100a -7.2320 110a -0.4337 4.33
100a -7.2320 111a -0.1689 1.98
100a -7.2320 113a 0.0586 1.14
102a -7.1607 109a -0.4574 2.46
102a -7.1607 111a -0.1689 4.32
103a -6.7864 109a -0.4574 19.99

43 singlet∆E (eV): 5.96Osc. strength : 6.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 108a -1.4260 8.41
99a -7.3706 109a -0.4574 6.53
99a -7.3706 110a -0.4337 6.54
100a -7.2320 110a -0.4337 1.18
100a -7.2320 111a -0.1689 1.05
102a -7.1607 111a -0.1689 8.76
102a -7.1607 112a 0.0310 2.04
103a -6.7864 109a -0.4574 2.8
103a -6.7864 110a -0.4337 17.58
103a -6.7864 111a -0.1689 30.81

44 singlet∆E (eV): 6.00Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 109a -0.4574 8.58
99a -7.3706 110a -0.4337 10.72
102a -7.1607 110a -0.4337 1.28
102a -7.1607 111a -0.1689 13.85
103a -6.7864 109a -0.4574 4.04
103a -6.7864 110a -0.4337 1.4
103a -6.7864 111a -0.1689 25.41
103a -6.7864 112a 0.0310 21.98
103a -6.7864 113a 0.0586 2.09
103a -6.7864 117a 0.5342 1.67

45 singlet∆E (eV): 6.10Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 4.99
93a -9.4583 105a -2.0716 3.63
93a -9.4583 107a -1.6637 2.17
94a -9.3581 104a -2.3473 29.87
94a -9.3581 105a -2.0716 2.43
94a -9.3581 106a -1.7024 2.83
95a -8.9612 105a -2.0716 41.41
96a -8.7383 105a -2.0716 1.92
96a -8.7383 107a -1.6637 2.15
97a -8.6207 106a -1.7024 3.38

46 singlet∆E (eV): 6.16Osc. strength : 6.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 36.61
93a -9.4583 106a -1.7024 1.78
94a -9.3581 104a -2.3473 6.58
94a -9.3581 105a -2.0716 14.65
94a -9.3581 106a -1.7024 4.16
94a -9.3581 107a -1.6637 5.9
95a -8.9612 105a -2.0716 3.25
96a -8.7383 106a -1.7024 11.04
97a -8.6207 107a -1.6637 8.04
103a -6.7864 113a 0.0586 1.38

47 singlet∆E (eV): 6.16Osc. strength : 4.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.1607 110a -0.4337 1.82
103a -6.7864 109a -0.4574 1.33
103a -6.7864 110a -0.4337 1.56
103a -6.7864 112a 0.0310 2.09
103a -6.7864 113a 0.0586 70.51
103a -6.7864 114a 0.3292 6.84
103a -6.7864 117a 0.5342 2.26

48 singlet∆E (eV): 6.19Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 109a -0.4574 3.41
99a -7.3706 110a -0.4337 5.02
102a -7.1607 110a -0.4337 2.26
102a -7.1607 111a -0.1689 4.38
102a -7.1607 112a 0.0310 1.81
103a -6.7864 111a -0.1689 10.06
103a -6.7864 112a 0.0310 56.58
103a -6.7864 116a 0.4465 8.23

49 singlet∆E (eV): 6.20Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 6.35
93a -9.4583 105a -2.0716 10.62
93a -9.4583 106a -1.7024 1.32
93a -9.4583 107a -1.6637 6.95
94a -9.3581 104a -2.3473 7.74
94a -9.3581 106a -1.7024 7.96
95a -8.9612 105a -2.0716 35.27
96a -8.7383 106a -1.7024 2.29
96a -8.7383 107a -1.6637 1.82
97a -8.6207 107a -1.6637 5.37

50 singlet∆E (eV): 6.25Osc. strength : 8.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 3.82
97a -8.6207 106a -1.7024 15.05
97a -8.6207 107a -1.6637 16.3
98a -7.5573 108a -1.4260 1.04
102a -7.1607 109a -0.4574 30.7
102a -7.1607 110a -0.4337 19.89

51 singlet∆E (eV): 6.26Osc. strength : 5.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 3.26
95a -8.9612 105a -2.0716 1.83
96a -8.7383 106a -1.7024 1.23
96a -8.7383 107a -1.6637 2.23
97a -8.6207 106a -1.7024 23.12
97a -8.6207 107a -1.6637 15.11
102a -7.1607 109a -0.4574 25.34
102a -7.1607 110a -0.4337 15.49

52 singlet∆E (eV): 6.28Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 4.22
96a -8.7383 105a -2.0716 2.13
96a -8.7383 106a -1.7024 3.29
96a -8.7383 107a -1.6637 9.78
97a -8.6207 106a -1.7024 27.78
97a -8.6207 107a -1.6637 43.01

53 singlet∆E (eV): 6.33Osc. strength : 5.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 104a -2.3473 7.38
94a -9.3581 105a -2.0716 6.32
96a -8.7383 106a -1.7024 61.11
97a -8.6207 105a -2.0716 1.16
97a -8.6207 106a -1.7024 7.25
97a -8.6207 107a -1.6637 2.89
97a -8.6207 108a -1.4260 2.9
101a -7.2118 109a -0.4574 2.66

54 singlet∆E (eV): 6.36Osc. strength : 4.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7383 106a -1.7024 1.44
100a -7.2320 109a -0.4574 2.75
101a -7.2118 109a -0.4574 68.48
101a -7.2118 110a -0.4337 21.56
101a -7.2118 111a -0.1689 1.43

55 singlet∆E (eV): 6.36Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 107a -1.6637 1.44
95a -8.9612 108a -1.4260 2.62
96a -8.7383 107a -1.6637 2.36
97a -8.6207 108a -1.4260 1.58
98a -7.5573 109a -0.4574 1.03
99a -7.3706 109a -0.4574 2.94
99a -7.3706 110a -0.4337 1.83
99a -7.3706 111a -0.1689 5.48
99a -7.3706 112a 0.0310 2.27
102a -7.1607 110a -0.4337 6.91

56 singlet∆E (eV): 6.40Osc. strength : 1.84E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 105a -2.0716 2.64
94a -9.3581 104a -2.3473 1.97
96a -8.7383 105a -2.0716 2.49
96a -8.7383 107a -1.6637 43.53
97a -8.6207 106a -1.7024 1.74
97a -8.6207 108a -1.4260 4.45
98a -7.5573 109a -0.4574 1.71
99a -7.3706 109a -0.4574 1.1
99a -7.3706 111a -0.1689 1.26
100a -7.2320 109a -0.4574 15.75

57 singlet∆E (eV): 6.41Osc. strength : 4.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7383 107a -1.6637 7.77
97a -8.6207 108a -1.4260 2.42
100a -7.2320 109a -0.4574 48.48
100a -7.2320 110a -0.4337 23.32
100a -7.2320 111a -0.1689 1.24
101a -7.2118 109a -0.4574 1.22
102a -7.1607 113a 0.0586 1.27
103a -6.7864 114a 0.3292 1.04

58 singlet∆E (eV): 6.42Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3581 105a -2.0716 1.22
99a -7.3706 109a -0.4574 18.2
99a -7.3706 110a -0.4337 6.96
99a -7.3706 115a 0.4364 1.71
100a -7.2320 109a -0.4574 1.8
100a -7.2320 110a -0.4337 2.01
101a -7.2118 110a -0.4337 1.34
102a -7.1607 111a -0.1689 38
102a -7.1607 114a 0.3292 1.26
103a -6.7864 114a 0.3292 14.31

59 singlet∆E (eV): 6.43Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 106a -1.7024 1.69
94a -9.3581 105a -2.0716 5.19
94a -9.3581 106a -1.7024 3.34
94a -9.3581 107a -1.6637 3.06
95a -8.9612 106a -1.7024 3.52
95a -8.9612 107a -1.6637 1.8
95a -8.9612 108a -1.4260 1.64
96a -8.7383 107a -1.6637 3.19
99a -7.3706 111a -0.1689 3.13
99a -7.3706 112a 0.0310 1.02

60 singlet∆E (eV): 6.44Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3581 105a -2.0716 2.05
94a -9.3581 106a -1.7024 1.32
94a -9.3581 107a -1.6637 1.33
95a -8.9612 106a -1.7024 1.3
96a -8.7383 107a -1.6637 1.02
98a -7.5573 109a -0.4574 9.76
98a -7.5573 110a -0.4337 3.73
98a -7.5573 111a -0.1689 2.58
98a -7.5573 112a 0.0310 2.32
98a -7.5573 113a 0.0586 2.62

61 singlet∆E (eV): 6.44Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3581 105a -2.0716 1.14
96a -8.7383 107a -1.6637 1.34
98a -7.5573 109a -0.4574 14.14
98a -7.5573 110a -0.4337 24.69
98a -7.5573 111a -0.1689 8.69
98a -7.5573 112a 0.0310 7.43
98a -7.5573 113a 0.0586 8.53
101a -7.2118 110a -0.4337 5.73
101a -7.2118 111a -0.1689 5.72
102a -7.1607 111a -0.1689 1.74

62 singlet∆E (eV): 6.44Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 105a -2.0716 1.42
93a -9.4583 106a -1.7024 9.27
94a -9.3581 105a -2.0716 19.07
94a -9.3581 106a -1.7024 9.34
94a -9.3581 107a -1.6637 11.79
95a -8.9612 106a -1.7024 6.3
95a -8.9612 108a -1.4260 1.05
96a -8.7383 106a -1.7024 1.08
96a -8.7383 108a -1.4260 1.43
98a -7.5573 109a -0.4574 4.86

63 singlet∆E (eV): 6.46Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 108a -1.4260 1.24
97a -8.6207 108a -1.4260 1.81
98a -7.5573 109a -0.4574 2.2
99a -7.3706 109a -0.4574 34.42
99a -7.3706 110a -0.4337 4.23
99a -7.3706 113a 0.0586 1.69
99a -7.3706 114a 0.3292 1.94
100a -7.2320 110a -0.4337 1.12
100a -7.2320 111a -0.1689 1.1
102a -7.1607 112a 0.0310 14.67

64 singlet∆E (eV): 6.47Osc. strength : 4.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 105a -2.0716 1.08
97a -8.6207 108a -1.4260 8.43
99a -7.3706 109a -0.4574 1.74
99a -7.3706 110a -0.4337 5.14
100a -7.2320 109a -0.4574 2.53
100a -7.2320 110a -0.4337 26.29
100a -7.2320 111a -0.1689 17.45
100a -7.2320 112a 0.0310 5.14
100a -7.2320 113a 0.0586 8.01
100a -7.2320 114a 0.3292 5.18

65 singlet∆E (eV): 6.48Osc. strength : 6.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 105a -2.0716 3.56
93a -9.4583 107a -1.6637 1.01
94a -9.3581 106a -1.7024 2.08
95a -8.9612 107a -1.6637 4.43
96a -8.7383 107a -1.6637 2.19
97a -8.6207 108a -1.4260 6.95
99a -7.3706 109a -0.4574 6.15
99a -7.3706 110a -0.4337 25.93
99a -7.3706 111a -0.1689 1.43
100a -7.2320 110a -0.4337 3.84

66 singlet∆E (eV): 6.49Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 105a -2.0716 20.42
93a -9.4583 106a -1.7024 1.71
93a -9.4583 107a -1.6637 7.7
94a -9.3581 106a -1.7024 10.28
95a -8.9612 106a -1.7024 2.06
95a -8.9612 107a -1.6637 4.24
96a -8.7383 106a -1.7024 1.04
96a -8.7383 107a -1.6637 1.87
96a -8.7383 108a -1.4260 9.95
97a -8.6207 108a -1.4260 3.66

67 singlet∆E (eV): 6.49Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 105a -2.0716 11.54
93a -9.4583 106a -1.7024 2.65
93a -9.4583 107a -1.6637 3.18
94a -9.3581 104a -2.3473 1.01
94a -9.3581 106a -1.7024 2.93
94a -9.3581 107a -1.6637 1.08
95a -8.9612 106a -1.7024 2.78
95a -8.9612 107a -1.6637 2.83
96a -8.7383 106a -1.7024 4.03
97a -8.6207 108a -1.4260 45.57

68 singlet∆E (eV): 6.51Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6207 108a -1.4260 7.16
98a -7.5573 110a -0.4337 2.45
99a -7.3706 109a -0.4574 4.32
99a -7.3706 110a -0.4337 15.75
99a -7.3706 111a -0.1689 9.58
99a -7.3706 113a 0.0586 1.8
99a -7.3706 114a 0.3292 1.59
102a -7.1607 111a -0.1689 1.31
102a -7.1607 112a 0.0310 25.52
102a -7.1607 113a 0.0586 1.12

69 singlet∆E (eV): 6.54Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 107a -1.6637 5.49
96a -8.7383 107a -1.6637 1.74
96a -8.7383 108a -1.4260 53.08
98a -7.5573 109a -0.4574 10.33
98a -7.5573 110a -0.4337 8.54
101a -7.2118 111a -0.1689 1.25
103a -6.7864 114a 0.3292 1.02
103a -6.7864 116a 0.4465 3.57

70 singlet∆E (eV): 6.58Osc. strength : 8.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 111a -0.1689 14.53
99a -7.3706 112a 0.0310 6.81
99a -7.3706 113a 0.0586 3.68
99a -7.3706 117a 0.5342 1.08
100a -7.2320 112a 0.0310 1.15
102a -7.1607 113a 0.0586 3.45
102a -7.1607 114a 0.3292 2.22
102a -7.1607 115a 0.4364 7.75
103a -6.7864 112a 0.0310 1.57
103a -6.7864 115a 0.4364 30.51

71 singlet∆E (eV): 6.58Osc. strength : 8.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7383 107a -1.6637 1.21
96a -8.7383 108a -1.4260 1.23
99a -7.3706 111a -0.1689 2.74
100a -7.2320 111a -0.1689 31.54
100a -7.2320 112a 0.0310 16.25
100a -7.2320 113a 0.0586 16.94
100a -7.2320 114a 0.3292 1.17
100a -7.2320 115a 0.4364 5.95
100a -7.2320 116a 0.4465 1.37
100a -7.2320 117a 0.5342 1.11

72 singlet∆E (eV): 6.59Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3581 106a -1.7024 1.54
95a -8.9612 107a -1.6637 9.45
95a -8.9612 108a -1.4260 16.68
96a -8.7383 108a -1.4260 7.99
97a -8.6207 108a -1.4260 1.64
98a -7.5573 109a -0.4574 9.23
98a -7.5573 110a -0.4337 7.75
101a -7.2118 111a -0.1689 7.24
101a -7.2118 112a 0.0310 15.12
101a -7.2118 114a 0.3292 3.28

73 singlet∆E (eV): 6.61Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 107a -1.6637 1.05
94a -9.3581 106a -1.7024 1.19
95a -8.9612 107a -1.6637 2.48
95a -8.9612 108a -1.4260 5.43
96a -8.7383 108a -1.4260 9.26
97a -8.6207 108a -1.4260 2.97
98a -7.5573 109a -0.4574 3.37
98a -7.5573 110a -0.4337 2.74
100a -7.2320 111a -0.1689 3.48
100a -7.2320 112a 0.0310 3.62

74 singlet∆E (eV): 6.64Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 108a -1.4260 1.61
99a -7.3706 111a -0.1689 9.86
100a -7.2320 113a 0.0586 1.08
102a -7.1607 113a 0.0586 5.26
102a -7.1607 117a 0.5342 1.53
103a -6.7864 112a 0.0310 1.67
103a -6.7864 113a 0.0586 1.1
103a -6.7864 114a 0.3292 2.71
103a -6.7864 115a 0.4364 35.76
103a -6.7864 116a 0.4465 12.3

75 singlet∆E (eV): 6.65Osc. strength : 1.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 104a -2.3473 16.95
92a -9.6545 105a -2.0716 10.85
92a -9.6545 106a -1.7024 1.44
92a -9.6545 107a -1.6637 8.67
92a -9.6545 108a -1.4260 28.49
93a -9.4583 108a -1.4260 2.09
94a -9.3581 106a -1.7024 1
94a -9.3581 107a -1.6637 2.78
94a -9.3581 108a -1.4260 3.9
95a -8.9612 106a -1.7024 6.54

76 singlet∆E (eV): 6.65Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 104a -2.3473 1.33
92a -9.6545 108a -1.4260 2.22
99a -7.3706 111a -0.1689 15.75
99a -7.3706 112a 0.0310 1.14
102a -7.1607 112a 0.0310 13.05
102a -7.1607 113a 0.0586 7.25
102a -7.1607 114a 0.3292 3.17
102a -7.1607 116a 0.4465 2.25
103a -6.7864 112a 0.0310 1.61
103a -6.7864 113a 0.0586 1.63

77 singlet∆E (eV): 6.67Osc. strength : 7.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 104a -2.3473 2.4
92a -9.6545 108a -1.4260 2.07
93a -9.4583 106a -1.7024 4.45
93a -9.4583 107a -1.6637 2
94a -9.3581 106a -1.7024 1.14
94a -9.3581 107a -1.6637 6.24
95a -8.9612 106a -1.7024 66.35
95a -8.9612 107a -1.6637 5.52
96a -8.7383 106a -1.7024 1.27

78 singlet∆E (eV): 6.69Osc. strength : 7.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 121a 0.7723 3.13
101a -7.2118 111a -0.1689 4.31
101a -7.2118 112a 0.0310 3.84
101a -7.2118 113a 0.0586 4.8
101a -7.2118 115a 0.4364 3.94
101a -7.2118 117a 0.5342 6.53
101a -7.2118 118a 0.6238 11.89
101a -7.2118 119a 0.7161 5.95
101a -7.2118 121a 0.7723 46.26

79 singlet∆E (eV): 6.70Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 107a -1.6637 1.14
99a -7.3706 113a 0.0586 2.08
99a -7.3706 115a 0.4364 1.8
99a -7.3706 121a 0.7723 1.25
100a -7.2320 111a -0.1689 3.22
100a -7.2320 113a 0.0586 2.71
100a -7.2320 115a 0.4364 3.85
100a -7.2320 118a 0.6238 1.61
100a -7.2320 119a 0.7161 23.9
100a -7.2320 120a 0.7351 20.52

80 singlet∆E (eV): 6.70Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 107a -1.6637 2.51
98a -7.5573 109a -0.4574 1.23
99a -7.3706 113a 0.0586 4.76
99a -7.3706 115a 0.4364 3.5
99a -7.3706 117a 0.5342 1.22
99a -7.3706 118a 0.6238 1.01
99a -7.3706 121a 0.7723 2.69
100a -7.2320 115a 0.4364 1.27
100a -7.2320 119a 0.7161 12.18
100a -7.2320 120a 0.7351 9.54

81 singlet∆E (eV): 6.73Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 104a -2.3473 27.78
92a -9.6545 105a -2.0716 4.02
92a -9.6545 107a -1.6637 1.39
92a -9.6545 108a -1.4260 4.39
99a -7.3706 111a -0.1689 1.35
99a -7.3706 112a 0.0310 9.37
99a -7.3706 114a 0.3292 1.77
99a -7.3706 115a 0.4364 2.53
99a -7.3706 119a 0.7161 1.88
99a -7.3706 120a 0.7351 3.99

82 singlet∆E (eV): 6.73Osc. strength : 8.56E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 104a -2.3473 1.1
92a -9.6545 104a -2.3473 41.18
92a -9.6545 105a -2.0716 5.1
92a -9.6545 107a -1.6637 1.55
92a -9.6545 108a -1.4260 4.82
99a -7.3706 112a 0.0310 7.16
99a -7.3706 114a 0.3292 1.15
99a -7.3706 115a 0.4364 1.55
99a -7.3706 119a 0.7161 1.35
99a -7.3706 120a 0.7351 2.86

83 singlet∆E (eV): 6.75Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 107a -1.6637 1.18
99a -7.3706 112a 0.0310 3.16
99a -7.3706 113a 0.0586 7.43
99a -7.3706 119a 0.7161 1.8
99a -7.3706 121a 0.7723 1.3
100a -7.2320 113a 0.0586 2.55
101a -7.2118 111a -0.1689 2.91
101a -7.2118 112a 0.0310 2.12
101a -7.2118 113a 0.0586 30.29
101a -7.2118 115a 0.4364 1.28

84 singlet∆E (eV): 6.77Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 112a 0.0310 4.99
99a -7.3706 113a 0.0586 7.01
99a -7.3706 118a 0.6238 1.18
99a -7.3706 119a 0.7161 2.07
99a -7.3706 121a 0.7723 3.33
100a -7.2320 113a 0.0586 1.38
101a -7.2118 112a 0.0310 3.48
101a -7.2118 113a 0.0586 28.39
101a -7.2118 116a 0.4465 1.15
101a -7.2118 119a 0.7161 1.51

85 singlet∆E (eV): 6.78Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 106a -1.7024 2.81
94a -9.3581 106a -1.7024 3.95
94a -9.3581 107a -1.6637 1.25
95a -8.9612 107a -1.6637 28.41
95a -8.9612 108a -1.4260 15.8
98a -7.5573 109a -0.4574 3.34
98a -7.5573 111a -0.1689 2.31
98a -7.5573 112a 0.0310 1.33
99a -7.3706 121a 0.7723 2.33
101a -7.2118 113a 0.0586 3.91

86 singlet∆E (eV): 6.78Osc. strength : 3.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 106a -1.7024 1
94a -9.3581 106a -1.7024 2.09
95a -8.9612 107a -1.6637 13.56
95a -8.9612 108a -1.4260 13.18
98a -7.5573 109a -0.4574 1.12
98a -7.5573 110a -0.4337 5.43
98a -7.5573 111a -0.1689 3.83
98a -7.5573 112a 0.0310 3.4
98a -7.5573 113a 0.0586 1.3
99a -7.3706 111a -0.1689 1.45

87 singlet∆E (eV): 6.79Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 109a -0.4574 9.96
98a -7.5573 110a -0.4337 18.94
98a -7.5573 111a -0.1689 18.2
98a -7.5573 112a 0.0310 14.05
98a -7.5573 113a 0.0586 9.13
98a -7.5573 114a 0.3292 4.75
102a -7.1607 113a 0.0586 1.16
102a -7.1607 120a 0.7351 1.1
103a -6.7864 118a 0.6238 10.23

88 singlet∆E (eV): 6.80Osc. strength : 5.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 111a -0.1689 1.86
100a -7.2320 112a 0.0310 38.87
100a -7.2320 113a 0.0586 19.91
100a -7.2320 114a 0.3292 9.21
100a -7.2320 115a 0.4364 5.78
100a -7.2320 117a 0.5342 1.1
100a -7.2320 118a 0.6238 1.3
100a -7.2320 119a 0.7161 2.67
100a -7.2320 120a 0.7351 1.03
100a -7.2320 123a 0.9342 1.38

89 singlet∆E (eV): 6.83Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 112a 0.0310 8.42
99a -7.3706 113a 0.0586 20.15
99a -7.3706 114a 0.3292 7.17
99a -7.3706 119a 0.7161 2.78
99a -7.3706 120a 0.7351 3.43
100a -7.2320 112a 0.0310 3.69
102a -7.1607 112a 0.0310 8.97
102a -7.1607 116a 0.4465 8.42
102a -7.1607 118a 0.6238 1.41
102a -7.1607 119a 0.7161 8.7

90 singlet∆E (eV): 6.86Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 112a 0.0310 6.44
99a -7.3706 113a 0.0586 1.11
99a -7.3706 119a 0.7161 1.56
102a -7.1607 112a 0.0310 1.23
102a -7.1607 115a 0.4364 1.12
102a -7.1607 119a 0.7161 1.47
102a -7.1607 120a 0.7351 2.07
103a -6.7864 114a 0.3292 2.04
103a -6.7864 117a 0.5342 6.1
103a -6.7864 118a 0.6238 12.01

91 singlet∆E (eV): 6.89Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 111a -0.1689 41.79
98a -7.5573 112a 0.0310 1.92
98a -7.5573 113a 0.0586 33.6
98a -7.5573 114a 0.3292 9.3
98a -7.5573 117a 0.5342 6.27
103a -6.7864 120a 0.7351 1.3

92 singlet∆E (eV): 6.92Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 1.64
91a -9.9011 104a -2.3473 57.76
91a -9.9011 105a -2.0716 3.04
91a -9.9011 107a -1.6637 2.94
91a -9.9011 108a -1.4260 9.59
92a -9.6545 104a -2.3473 1.78
95a -8.9612 108a -1.4260 1.36
102a -7.1607 115a 0.4364 2.41
102a -7.1607 117a 0.5342 1.22
102a -7.1607 118a 0.6238 1.54

93 singlet∆E (eV): 6.92Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 104a -2.3473 11.1
91a -9.9011 105a -2.0716 1.24
91a -9.9011 108a -1.4260 3.43
95a -8.9612 108a -1.4260 1.23
99a -7.3706 111a -0.1689 2.1
99a -7.3706 117a 0.5342 1.65
99a -7.3706 119a 0.7161 2.98
102a -7.1607 115a 0.4364 12.78
102a -7.1607 117a 0.5342 5.01
102a -7.1607 118a 0.6238 7.63

94 singlet∆E (eV): 6.95Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 105a -2.0716 1.02
93a -9.4583 106a -1.7024 1.54
93a -9.4583 107a -1.6637 1.25
94a -9.3581 106a -1.7024 1.26
94a -9.3581 107a -1.6637 4.87
98a -7.5573 112a 0.0310 1.09
99a -7.3706 113a 0.0586 4.06
99a -7.3706 115a 0.4364 4.56
99a -7.3706 116a 0.4465 1.82
99a -7.3706 119a 0.7161 2.43

95 singlet∆E (eV): 6.95Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 105a -2.0716 8.46
93a -9.4583 106a -1.7024 10.82
93a -9.4583 107a -1.6637 7.6
94a -9.3581 106a -1.7024 9.84
94a -9.3581 107a -1.6637 33.11
94a -9.3581 108a -1.4260 3.62
101a -7.2118 115a 0.4364 2.02
101a -7.2118 117a 0.5342 1.11
102a -7.1607 114a 0.3292 2.66
103a -6.7864 122a 0.9086 2.71

96 singlet∆E (eV): 6.96Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 106a -1.7024 1.33
94a -9.3581 107a -1.6637 2.51
98a -7.5573 112a 0.0310 4.85
98a -7.5573 113a 0.0586 1.39
98a -7.5573 116a 0.4465 2.28
99a -7.3706 113a 0.0586 2.18
100a -7.2320 115a 0.4364 4.75
101a -7.2118 111a -0.1689 1.4
101a -7.2118 112a 0.0310 6.69
101a -7.2118 113a 0.0586 2.18

97 singlet∆E (eV): 6.96Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.3581 107a -1.6637 1.5
98a -7.5573 111a -0.1689 3.93
98a -7.5573 112a 0.0310 21.87
98a -7.5573 113a 0.0586 7.74
98a -7.5573 114a 0.3292 1.75
98a -7.5573 116a 0.4465 9.99
99a -7.3706 112a 0.0310 1.18
100a -7.2320 111a -0.1689 1.2
100a -7.2320 112a 0.0310 2.4
100a -7.2320 114a 0.3292 1.39

98 singlet∆E (eV): 6.97Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.5573 111a -0.1689 2.2
98a -7.5573 112a 0.0310 10.29
98a -7.5573 113a 0.0586 3.26
98a -7.5573 116a 0.4465 4.3
100a -7.2320 111a -0.1689 3.89
100a -7.2320 112a 0.0310 6.39
100a -7.2320 113a 0.0586 5.9
100a -7.2320 114a 0.3292 3.91
100a -7.2320 115a 0.4364 28.85
100a -7.2320 116a 0.4465 1.02

99 singlet∆E (eV): 6.99Osc. strength : 9.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 104a -2.3473 19.24
91a -9.9011 105a -2.0716 26.26
91a -9.9011 107a -1.6637 8.43
91a -9.9011 108a -1.4260 26.94
92a -9.6545 105a -2.0716 2.39
92a -9.6545 108a -1.4260 1.37
96a -8.7383 108a -1.4260 1.21
99a -7.3706 112a 0.0310 1.32
102a -7.1607 115a 0.4364 1.37

100 singlet∆E (eV): 6.99Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 108a -1.4260 1.03
95a -8.9612 108a -1.4260 1.29
98a -7.5573 111a -0.1689 1.16
98a -7.5573 112a 0.0310 5.89
98a -7.5573 113a 0.0586 1.44
98a -7.5573 116a 0.4465 1.7
99a -7.3706 111a -0.1689 1.35
99a -7.3706 112a 0.0310 14.22
99a -7.3706 113a 0.0586 1.86
100a -7.2320 115a 0.4364 1.23

101 singlet∆E (eV): 7.01Osc. strength : 3.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 112a 0.0310 4.85
99a -7.3706 113a 0.0586 4.05
102a -7.1607 114a 0.3292 15.73
102a -7.1607 115a 0.4364 7.85
102a -7.1607 116a 0.4465 2.3
102a -7.1607 117a 0.5342 1.2
102a -7.1607 119a 0.7161 1.14
102a -7.1607 120a 0.7351 1.27
103a -6.7864 112a 0.0310 1.04
103a -6.7864 117a 0.5342 2.02

102 singlet∆E (eV): 7.03Osc. strength : 2.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 105a -2.0716 2.5
93a -9.4583 106a -1.7024 33.7
93a -9.4583 107a -1.6637 37.83
94a -9.3581 106a -1.7024 6.61
94a -9.3581 107a -1.6637 5.73
94a -9.3581 108a -1.4260 1.51
102a -7.1607 117a 0.5342 2.81

103 singlet∆E (eV): 7.04Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 1.22
91a -9.9011 107a -1.6637 1.16
91a -9.9011 108a -1.4260 3.59
92a -9.6545 105a -2.0716 50.33
92a -9.6545 107a -1.6637 7.49
92a -9.6545 108a -1.4260 10.51
93a -9.4583 107a -1.6637 1.89
94a -9.3581 106a -1.7024 2.42
94a -9.3581 107a -1.6637 1.34
94a -9.3581 108a -1.4260 1.92

104 singlet∆E (eV): 7.04Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 105a -2.0716 3.56
92a -9.6545 107a -1.6637 1.23
92a -9.6545 108a -1.4260 1.4
93a -9.4583 106a -1.7024 1.92
93a -9.4583 107a -1.6637 6.81
94a -9.3581 106a -1.7024 2.52
99a -7.3706 112a 0.0310 2.96
99a -7.3706 113a 0.0586 1.82
99a -7.3706 115a 0.4364 6.54
99a -7.3706 118a 0.6238 1.55

105 singlet∆E (eV): 7.06Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 112a 0.0310 1.48
100a -7.2320 114a 0.3292 1.6
101a -7.2118 112a 0.0310 14.05
101a -7.2118 113a 0.0586 7.01
101a -7.2118 114a 0.3292 39.44
101a -7.2118 115a 0.4364 2.84
101a -7.2118 116a 0.4465 5.46
101a -7.2118 117a 0.5342 6.83
101a -7.2118 118a 0.6238 7.99
101a -7.2118 120a 0.7351 2.85

106 singlet∆E (eV): 7.07Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 113a 0.0586 8.94
99a -7.3706 115a 0.4364 4.08
102a -7.1607 114a 0.3292 3.38
102a -7.1607 115a 0.4364 1.83
102a -7.1607 116a 0.4465 31.99
102a -7.1607 117a 0.5342 1.21
102a -7.1607 122a 0.9086 5.03
103a -6.7864 117a 0.5342 1.04
103a -6.7864 119a 0.7161 10.48
103a -6.7864 120a 0.7351 5.75

107 singlet∆E (eV): 7.10Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 112a 0.0310 1.68
100a -7.2320 113a 0.0586 15.9
100a -7.2320 114a 0.3292 31.85
100a -7.2320 115a 0.4364 5.63
100a -7.2320 116a 0.4465 4.18
100a -7.2320 117a 0.5342 4.08
100a -7.2320 120a 0.7351 3.53
100a -7.2320 123a 0.9342 1.87
101a -7.2118 114a 0.3292 2.27
101a -7.2118 115a 0.4364 1.02

108 singlet∆E (eV): 7.11Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 108a -1.4260 1.65
94a -9.3581 108a -1.4260 5.06
95a -8.9612 108a -1.4260 1.23
99a -7.3706 114a 0.3292 3.04
99a -7.3706 116a 0.4465 1.54
99a -7.3706 119a 0.7161 1.89
100a -7.2320 114a 0.3292 3.33
100a -7.2320 115a 0.4364 1.38
101a -7.2118 116a 0.4465 2.29
102a -7.1607 116a 0.4465 1.93

109 singlet∆E (eV): 7.12Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 108a -1.4260 3.51
93a -9.4583 107a -1.6637 2.74
93a -9.4583 108a -1.4260 2.91
94a -9.3581 108a -1.4260 31.62
99a -7.3706 113a 0.0586 3.2
99a -7.3706 114a 0.3292 1.72
100a -7.2320 113a 0.0586 1.45
100a -7.2320 114a 0.3292 4.36
100a -7.2320 115a 0.4364 2.23
100a -7.2320 116a 0.4465 1.14

110 singlet∆E (eV): 7.12Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 108a -1.4260 3.4
93a -9.4583 107a -1.6637 1.35
93a -9.4583 108a -1.4260 1.29
94a -9.3581 108a -1.4260 30.08
99a -7.3706 113a 0.0586 5.21
99a -7.3706 114a 0.3292 6.6
99a -7.3706 115a 0.4364 1.59
99a -7.3706 116a 0.4465 1.51
99a -7.3706 117a 0.5342 1.78
101a -7.2118 114a 0.3292 1.09

111 singlet∆E (eV): 7.13Osc. strength : 7.19E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 114a 0.3292 1.68
100a -7.2320 116a 0.4465 3.43
101a -7.2118 113a 0.0586 2.45
101a -7.2118 114a 0.3292 9.3
101a -7.2118 116a 0.4465 51.18
101a -7.2118 117a 0.5342 1.24
101a -7.2118 118a 0.6238 3.02
101a -7.2118 122a 0.9086 6.79
101a -7.2118 124a 1.0527 1.28
101a -7.2118 126a 1.2369 2.09

112 singlet∆E (eV): 7.15Osc. strength : 4.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 109a -0.4574 3.61
95a -8.9612 110a -0.4337 2.53
98a -7.5573 111a -0.1689 2.2
98a -7.5573 116a 0.4465 8.03
98a -7.5573 117a 0.5342 10.89
99a -7.3706 118a 0.6238 1.05
102a -7.1607 114a 0.3292 1.19
102a -7.1607 116a 0.4465 1.07
102a -7.1607 119a 0.7161 1.86
102a -7.1607 121a 0.7723 1.8

113 singlet∆E (eV): 7.17Osc. strength : 5.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 109a -0.4574 1.33
95a -8.9612 110a -0.4337 1.31
98a -7.5573 116a 0.4465 3.33
98a -7.5573 117a 0.5342 4.61
99a -7.3706 112a 0.0310 2.62
99a -7.3706 113a 0.0586 1.43
99a -7.3706 121a 0.7723 1.86
100a -7.2320 115a 0.4364 2.91
102a -7.1607 114a 0.3292 1.64
102a -7.1607 118a 0.6238 38.13

114 singlet∆E (eV): 7.18Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 109a -0.4574 2.96
95a -8.9612 110a -0.4337 2.65
98a -7.5573 110a -0.4337 2.5
98a -7.5573 111a -0.1689 1.54
98a -7.5573 113a 0.0586 1.86
98a -7.5573 114a 0.3292 3.22
98a -7.5573 116a 0.4465 7.45
98a -7.5573 117a 0.5342 8.75
99a -7.3706 121a 0.7723 3.21
102a -7.1607 118a 0.6238 4.37

115 singlet∆E (eV): 7.19Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 114a 0.3292 21.79
99a -7.3706 115a 0.4364 1.38
99a -7.3706 116a 0.4465 4.07
99a -7.3706 118a 0.6238 4.79
99a -7.3706 120a 0.7351 2.3
102a -7.1607 115a 0.4364 4.71
102a -7.1607 116a 0.4465 8.77
102a -7.1607 117a 0.5342 2.71
102a -7.1607 118a 0.6238 7.04
102a -7.1607 121a 0.7723 3.04

116 singlet∆E (eV): 7.20Osc. strength : 1.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 112a 0.0310 4.97
100a -7.2320 113a 0.0586 2.1
100a -7.2320 114a 0.3292 3.11
100a -7.2320 116a 0.4465 4.76
100a -7.2320 117a 0.5342 2.72
100a -7.2320 118a 0.6238 46.85
100a -7.2320 120a 0.7351 1.54
100a -7.2320 121a 0.7723 6.67
100a -7.2320 124a 1.0527 1.11
100a -7.2320 125a 1.1630 4.16

117 singlet∆E (eV): 7.21Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 113a 0.0586 1.39
99a -7.3706 114a 0.3292 18.91
99a -7.3706 115a 0.4364 22.18
99a -7.3706 117a 0.5342 4.23
99a -7.3706 121a 0.7723 1.04
99a -7.3706 123a 0.9342 1.01
102a -7.1607 113a 0.0586 1.45
102a -7.1607 114a 0.3292 1.66
102a -7.1607 116a 0.4465 1.14
102a -7.1607 117a 0.5342 18.39

118 singlet∆E (eV): 7.22Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 108a -1.4260 4.32
94a -9.3581 108a -1.4260 2.09
95a -8.9612 108a -1.4260 2.26
99a -7.3706 114a 0.3292 1.28
99a -7.3706 115a 0.4364 2.2
99a -7.3706 117a 0.5342 3.91
99a -7.3706 118a 0.6238 5.55
100a -7.2320 117a 0.5342 1.52
102a -7.1607 116a 0.4465 2.69
102a -7.1607 120a 0.7351 1.17

119 singlet∆E (eV): 7.23Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 115a 0.4364 2.44
99a -7.3706 117a 0.5342 1.02
100a -7.2320 114a 0.3292 6.78
100a -7.2320 115a 0.4364 8.34
100a -7.2320 116a 0.4465 3.23
100a -7.2320 117a 0.5342 29.07
100a -7.2320 118a 0.6238 2.44
100a -7.2320 119a 0.7161 1.5
100a -7.2320 120a 0.7351 4.47
100a -7.2320 121a 0.7723 6.44

120 singlet∆E (eV): 7.24Osc. strength : 6.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 117a 0.5342 6.08
101a -7.2118 113a 0.0586 1.34
101a -7.2118 115a 0.4364 18.95
101a -7.2118 117a 0.5342 28.14
101a -7.2118 119a 0.7161 6.68
101a -7.2118 120a 0.7351 7.11
101a -7.2118 122a 0.9086 2.42
101a -7.2118 123a 0.9342 2.68
101a -7.2118 124a 1.0527 1.11
102a -7.1607 117a 0.5342 1.24

121 singlet∆E (eV): 7.25Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 114a 0.3292 2.11
99a -7.3706 115a 0.4364 12.26
99a -7.3706 116a 0.4465 2.15
99a -7.3706 117a 0.5342 7.4
99a -7.3706 119a 0.7161 1.25
99a -7.3706 122a 0.9086 1.62
101a -7.2118 115a 0.4364 2.97
101a -7.2118 117a 0.5342 9.06
101a -7.2118 120a 0.7351 1.04
102a -7.1607 117a 0.5342 4.56

122 singlet∆E (eV): 7.26Osc. strength : 1.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 3.26
91a -9.9011 105a -2.0716 51.6
91a -9.9011 107a -1.6637 8.79
91a -9.9011 108a -1.4260 16.97
92a -9.6545 105a -2.0716 1.63
93a -9.4583 108a -1.4260 1.14
98a -7.5573 113a 0.0586 1.05
98a -7.5573 114a 0.3292 4.35

123 singlet∆E (eV): 7.27Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 105a -2.0716 4.94
91a -9.9011 108a -1.4260 1.75
98a -7.5573 109a -0.4574 1.25
98a -7.5573 113a 0.0586 11.38
98a -7.5573 114a 0.3292 53.43
98a -7.5573 115a 0.4364 1.75
98a -7.5573 117a 0.5342 1.17
98a -7.5573 119a 0.7161 3.17
98a -7.5573 120a 0.7351 3.17
98a -7.5573 123a 0.9342 2.38

124 singlet∆E (eV): 7.27Osc. strength : 4.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 116a 0.4465 1.07
100a -7.2320 114a 0.3292 8.14
100a -7.2320 116a 0.4465 59.99
100a -7.2320 117a 0.5342 7.57
100a -7.2320 118a 0.6238 4.22
100a -7.2320 119a 0.7161 2.28
100a -7.2320 122a 0.9086 1.96
101a -7.2118 116a 0.4465 4.42

125 singlet∆E (eV): 7.28Osc. strength : 3.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 116a 0.4465 4.23
100a -7.2320 114a 0.3292 1.08
100a -7.2320 118a 0.6238 2.23
101a -7.2118 113a 0.0586 1.25
101a -7.2118 114a 0.3292 10.9
101a -7.2118 115a 0.4364 10.33
101a -7.2118 117a 0.5342 4.95
101a -7.2118 118a 0.6238 13.6
101a -7.2118 119a 0.7161 7.22
101a -7.2118 120a 0.7351 7.8

126 singlet∆E (eV): 7.29Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 108a -1.4260 38.71
94a -9.3581 108a -1.4260 3.58
101a -7.2118 114a 0.3292 2.07
101a -7.2118 115a 0.4364 2.66
101a -7.2118 118a 0.6238 4.08
102a -7.1607 121a 0.7723 1.04
103a -6.7864 121a 0.7723 3.54
103a -6.7864 123a 0.9342 1.64
103a -6.7864 124a 1.0527 4.3
103a -6.7864 125a 1.1630 10.99

127 singlet∆E (eV): 7.29Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 108a -1.4260 19.32
94a -9.3581 108a -1.4260 1.43
99a -7.3706 114a 0.3292 1.64
99a -7.3706 116a 0.4465 24.35
99a -7.3706 117a 0.5342 4.18
99a -7.3706 122a 0.9086 1.88
100a -7.2320 116a 0.4465 1.99
100a -7.2320 117a 0.5342 1.93
101a -7.2118 114a 0.3292 1.64
101a -7.2118 115a 0.4364 1.17

128 singlet∆E (eV): 7.31Osc. strength : 1.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 108a -1.4260 6.84
97a -8.6207 109a -0.4574 2.54
97a -8.6207 110a -0.4337 4.39
99a -7.3706 116a 0.4465 22.18
99a -7.3706 117a 0.5342 4.49
99a -7.3706 118a 0.6238 2.83
99a -7.3706 121a 0.7723 1.48
102a -7.1607 114a 0.3292 2.34
102a -7.1607 117a 0.5342 2.17
102a -7.1607 123a 0.9342 1.58

129 singlet∆E (eV): 7.33Osc. strength : 6.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 2.29
89a -10.6429 104a -2.3473 1.21
90a -10.5096 104a -2.3473 16.57
97a -8.6207 109a -0.4574 4.57
97a -8.6207 110a -0.4337 4.8
99a -7.3706 117a 0.5342 23.44
99a -7.3706 118a 0.6238 3.37
99a -7.3706 120a 0.7351 1.23
99a -7.3706 123a 0.9342 1.07
102a -7.1607 115a 0.4364 3.75

130 singlet∆E (eV): 7.34Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 10.2
89a -10.6429 104a -2.3473 3.79
90a -10.5096 104a -2.3473 41.96
90a -10.5096 105a -2.0716 1.69
92a -9.6545 104a -2.3473 1.51
92a -9.6545 106a -1.7024 1.52
97a -8.6207 109a -0.4574 4.77
97a -8.6207 110a -0.4337 5.39
99a -7.3706 117a 0.5342 5.91
99a -7.3706 118a 0.6238 3.83

131 singlet∆E (eV): 7.34Osc. strength : 4.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5096 104a -2.3473 1.07
96a -8.7383 111a -0.1689 2.31
96a -8.7383 112a 0.0310 1.04
97a -8.6207 109a -0.4574 27.57
97a -8.6207 110a -0.4337 29.38
99a -7.3706 116a 0.4465 7.76
99a -7.3706 117a 0.5342 5.25
99a -7.3706 118a 0.6238 2.13
103a -6.7864 123a 0.9342 1.84
103a -6.7864 124a 1.0527 1.5

132 singlet∆E (eV): 7.36Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 109a -0.4574 2.91
95a -8.9612 110a -0.4337 1.84
98a -7.5573 112a 0.0310 12.69
98a -7.5573 113a 0.0586 3.1
98a -7.5573 116a 0.4465 38.33
98a -7.5573 117a 0.5342 5.86
98a -7.5573 118a 0.6238 1.47
98a -7.5573 120a 0.7351 1.55
98a -7.5573 122a 0.9086 4.39
99a -7.3706 118a 0.6238 3.17

133 singlet∆E (eV): 7.37Osc. strength : 2.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 118a 0.6238 1.69
100a -7.2320 117a 0.5342 1.43
100a -7.2320 118a 0.6238 1.47
100a -7.2320 121a 0.7723 1.07
101a -7.2118 113a 0.0586 1.15
101a -7.2118 114a 0.3292 1.06
101a -7.2118 116a 0.4465 4.14
101a -7.2118 117a 0.5342 11.63
101a -7.2118 118a 0.6238 18.59
101a -7.2118 119a 0.7161 5.11

134 singlet∆E (eV): 7.37Osc. strength : 2.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5096 104a -2.3473 1.2
95a -8.9612 109a -0.4574 1.41
96a -8.7383 109a -0.4574 1.48
97a -8.6207 110a -0.4337 1.94
98a -7.5573 112a 0.0310 2.15
98a -7.5573 116a 0.4465 6.1
98a -7.5573 117a 0.5342 1.84
99a -7.3706 114a 0.3292 2.44
99a -7.3706 115a 0.4364 1.52
99a -7.3706 117a 0.5342 3.38

135 singlet∆E (eV): 7.40Osc. strength : 2.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 115a 0.4364 6.27
100a -7.2320 117a 0.5342 26.14
100a -7.2320 119a 0.7161 7.24
100a -7.2320 120a 0.7351 21.4
100a -7.2320 121a 0.7723 6.14
100a -7.2320 122a 0.9086 1.06
100a -7.2320 123a 0.9342 13.11
100a -7.2320 127a 1.3076 1.04
100a -7.2320 130a 1.5910 1.32
101a -7.2118 117a 0.5342 2.25

136 singlet∆E (eV): 7.41Osc. strength : 8.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 108a -1.4260 1.11
95a -8.9612 109a -0.4574 1.03
96a -8.7383 109a -0.4574 2.35
96a -8.7383 110a -0.4337 5.46
97a -8.6207 111a -0.1689 1
99a -7.3706 114a 0.3292 3.42
99a -7.3706 115a 0.4364 2.43
99a -7.3706 117a 0.5342 4.86
99a -7.3706 118a 0.6238 6.36
99a -7.3706 119a 0.7161 1.3

137 singlet∆E (eV): 7.42Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 110a -0.4337 2.72
96a -8.7383 109a -0.4574 23.39
96a -8.7383 110a -0.4337 17.53
97a -8.6207 111a -0.1689 3.95
97a -8.6207 112a 0.0310 2.33
98a -7.5573 115a 0.4364 9.74
98a -7.5573 117a 0.5342 5.66
98a -7.5573 124a 1.0527 1.07
99a -7.3706 114a 0.3292 1.87
99a -7.3706 120a 0.7351 2.11

138 singlet∆E (eV): 7.42Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 109a -0.4574 4.68
95a -8.9612 110a -0.4337 1.15
96a -8.7383 109a -0.4574 1.62
96a -8.7383 110a -0.4337 10.3
97a -8.6207 110a -0.4337 1.11
97a -8.6207 111a -0.1689 1.16
98a -7.5573 111a -0.1689 2.26
98a -7.5573 113a 0.0586 1.09
98a -7.5573 115a 0.4364 29.23
98a -7.5573 117a 0.5342 14.56

139 singlet∆E (eV): 7.44Osc. strength : 4.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5096 104a -2.3473 2
92a -9.6545 106a -1.7024 88.05
92a -9.6545 107a -1.6637 1.25
92a -9.6545 108a -1.4260 1.53
93a -9.4583 106a -1.7024 1
94a -9.3581 106a -1.7024 1.17

140 singlet∆E (eV): 7.45Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7383 109a -0.4574 8.02
96a -8.7383 110a -0.4337 8.17
97a -8.6207 111a -0.1689 1.33
99a -7.3706 113a 0.0586 1.54
99a -7.3706 117a 0.5342 4.86
99a -7.3706 118a 0.6238 9.21
99a -7.3706 119a 0.7161 6.94
99a -7.3706 120a 0.7351 12.7
99a -7.3706 121a 0.7723 1.09
99a -7.3706 122a 0.9086 1.71

141 singlet∆E (eV): 7.50Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.4583 108a -1.4260 1.67
95a -8.9612 108a -1.4260 1.25
99a -7.3706 114a 0.3292 1.53
99a -7.3706 115a 0.4364 4.69
99a -7.3706 116a 0.4465 3.45
99a -7.3706 117a 0.5342 2.74
99a -7.3706 118a 0.6238 1.16
99a -7.3706 119a 0.7161 2.43
99a -7.3706 120a 0.7351 4.52
99a -7.3706 122a 0.9086 2.18

142 singlet∆E (eV): 7.52Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 44.36
89a -10.6429 105a -2.0716 1.03
90a -10.5096 104a -2.3473 7.17
90a -10.5096 105a -2.0716 7.56
91a -9.9011 104a -2.3473 1.57
92a -9.6545 107a -1.6637 9.19
92a -9.6545 108a -1.4260 2.78
98a -7.5573 115a 0.4364 1.73
102a -7.1607 123a 0.9342 3.75
103a -6.7864 126a 1.2369 1.32

143 singlet∆E (eV): 7.53Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 14.67
88a -10.6652 105a -2.0716 3.23
89a -10.6429 105a -2.0716 1.48
90a -10.5096 105a -2.0716 14.29
92a -9.6545 107a -1.6637 21.85
92a -9.6545 108a -1.4260 6.28
92a -9.6545 109a -0.4574 5.9
92a -9.6545 110a -0.4337 4.21
98a -7.5573 115a 0.4364 5.48
98a -7.5573 117a 0.5342 1.33

144 singlet∆E (eV): 7.53Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -9.6545 107a -1.6637 22.94
92a -9.6545 108a -1.4260 11.08
92a -9.6545 109a -0.4574 2.05
92a -9.6545 110a -0.4337 1.55
95a -8.9612 108a -1.4260 1.05
98a -7.5573 115a 0.4364 9.06
98a -7.5573 117a 0.5342 2.82
98a -7.5573 118a 0.6238 1.81
98a -7.5573 119a 0.7161 1.11
98a -7.5573 120a 0.7351 2.41

145 singlet∆E (eV): 7.54Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 104a -2.3473 1.74
90a -10.5096 105a -2.0716 2.73
95a -8.9612 109a -0.4574 1.59
98a -7.5573 115a 0.4364 11.77
98a -7.5573 117a 0.5342 4.5
98a -7.5573 118a 0.6238 3.87
98a -7.5573 120a 0.7351 2.34
98a -7.5573 121a 0.7723 1.77
98a -7.5573 124a 1.0527 1.51
98a -7.5573 125a 1.1630 1.6

146 singlet∆E (eV): 7.55Osc. strength : 5.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 3.17
88a -10.6652 105a -2.0716 7.25
88a -10.6652 107a -1.6637 1.2
88a -10.6652 108a -1.4260 3.45
89a -10.6429 104a -2.3473 5.92
90a -10.5096 104a -2.3473 5.47
90a -10.5096 105a -2.0716 16.19
91a -9.9011 105a -2.0716 1.04
92a -9.6545 107a -1.6637 1.2
92a -9.6545 108a -1.4260 1.21

147 singlet∆E (eV): 7.56Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 1.06
89a -10.6429 104a -2.3473 3.22
90a -10.5096 104a -2.3473 1.57
90a -10.5096 105a -2.0716 2.55
99a -7.3706 115a 0.4364 1.13
99a -7.3706 119a 0.7161 2.94
99a -7.3706 121a 0.7723 1.68
100a -7.2320 118a 0.6238 1.72
100a -7.2320 119a 0.7161 3.67
100a -7.2320 120a 0.7351 3.49

148 singlet∆E (eV): 7.56Osc. strength : 9.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 119a 0.7161 1.08
100a -7.2320 114a 0.3292 2.13
100a -7.2320 115a 0.4364 2.94
100a -7.2320 117a 0.5342 2.41
100a -7.2320 118a 0.6238 3.12
100a -7.2320 119a 0.7161 10.95
100a -7.2320 120a 0.7351 12.6
100a -7.2320 121a 0.7723 3.02
100a -7.2320 123a 0.9342 24.51
100a -7.2320 125a 1.1630 1.21

149 singlet∆E (eV): 7.57Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 104a -2.3473 9.87
99a -7.3706 118a 0.6238 5.41
99a -7.3706 119a 0.7161 2.93
99a -7.3706 120a 0.7351 9.75
101a -7.2118 122a 0.9086 1.38
102a -7.1607 119a 0.7161 1.14
102a -7.1607 121a 0.7723 3.98
102a -7.1607 122a 0.9086 10.11
102a -7.1607 128a 1.3700 1.19
103a -6.7864 125a 1.1630 1.01

150 singlet∆E (eV): 7.58Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 104a -2.3473 33.4
89a -10.6429 105a -2.0716 2.72
90a -10.5096 104a -2.3473 2.13
93a -9.4583 108a -1.4260 1.08
95a -8.9612 108a -1.4260 2.1
98a -7.5573 109a -0.4574 1.03
98a -7.5573 115a 0.4364 1.03
98a -7.5573 118a 0.6238 3.41
98a -7.5573 121a 0.7723 1.19
98a -7.5573 125a 1.1630 1.18

151 singlet∆E (eV): 7.58Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 119a 0.7161 1.3
100a -7.2320 120a 0.7351 4.04
101a -7.2118 119a 0.7161 34.94
101a -7.2118 120a 0.7351 42.01
101a -7.2118 121a 0.7723 2.4
101a -7.2118 122a 0.9086 1.34
101a -7.2118 128a 1.3700 1.14

152 singlet∆E (eV): 7.59Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 104a -2.3473 2.93
92a -9.6545 107a -1.6637 12.21
92a -9.6545 108a -1.4260 4.41
92a -9.6545 109a -0.4574 35.14
92a -9.6545 110a -0.4337 26.54
93a -9.4583 109a -0.4574 1.08
94a -9.3581 109a -0.4574 1.88
94a -9.3581 110a -0.4337 1.28
97a -8.6207 109a -0.4574 1.77
97a -8.6207 110a -0.4337 1.49

153 singlet∆E (eV): 7.60Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 1.32
88a -10.6652 105a -2.0716 5.56
88a -10.6652 108a -1.4260 1.53
89a -10.6429 104a -2.3473 8.69
89a -10.6429 105a -2.0716 1.14
90a -10.5096 105a -2.0716 2.11
95a -8.9612 108a -1.4260 1.49
98a -7.5573 118a 0.6238 1.2
99a -7.3706 116a 0.4465 1.87
99a -7.3706 119a 0.7161 7.37

154 singlet∆E (eV): 7.61Osc. strength : 9.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 2.95
88a -10.6652 105a -2.0716 5.95
88a -10.6652 108a -1.4260 1.73
89a -10.6429 104a -2.3473 7.63
89a -10.6429 105a -2.0716 1.48
90a -10.5096 105a -2.0716 1.39
95a -8.9612 108a -1.4260 1.38
98a -7.5573 118a 0.6238 1.06
99a -7.3706 119a 0.7161 4.03
99a -7.3706 120a 0.7351 5.6

155 singlet∆E (eV): 7.62Osc. strength : 7.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 118a 0.6238 2.91
99a -7.3706 119a 0.7161 6.06
99a -7.3706 121a 0.7723 24.37
99a -7.3706 123a 0.9342 1.5
100a -7.2320 118a 0.6238 1.82
100a -7.2320 119a 0.7161 2.33
100a -7.2320 121a 0.7723 11.24
100a -7.2320 123a 0.9342 2.26
101a -7.2118 121a 0.7723 1.6
102a -7.1607 118a 0.6238 3.7

156 singlet∆E (eV): 7.63Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 119a 0.7161 2.7
99a -7.3706 121a 0.7723 9.58
100a -7.2320 115a 0.4364 1.7
100a -7.2320 118a 0.6238 7.48
100a -7.2320 119a 0.7161 7.48
100a -7.2320 121a 0.7723 36.82
100a -7.2320 123a 0.9342 11.02
100a -7.2320 127a 1.3076 1.89
101a -7.2118 121a 0.7723 2.34
101a -7.2118 123a 0.9342 1.75

157 singlet∆E (eV): 7.64Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 1.48
91a -9.9011 106a -1.7024 2.45
98a -7.5573 118a 0.6238 1.1
98a -7.5573 119a 0.7161 1.24
98a -7.5573 120a 0.7351 1.31
99a -7.3706 117a 0.5342 1.46
99a -7.3706 119a 0.7161 5.98
99a -7.3706 120a 0.7351 4.67
99a -7.3706 123a 0.9342 4.79
101a -7.2118 122a 0.9086 1.16

158 singlet∆E (eV): 7.65Osc. strength : 5.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 106a -1.7024 1.77
97a -8.6207 109a -0.4574 5.36
97a -8.6207 110a -0.4337 4.12
98a -7.5573 113a 0.0586 1.25
98a -7.5573 114a 0.3292 7.03
98a -7.5573 117a 0.5342 2.52
98a -7.5573 118a 0.6238 17.88
98a -7.5573 119a 0.7161 9.74
98a -7.5573 120a 0.7351 9.35
98a -7.5573 121a 0.7723 2.06

159 singlet∆E (eV): 7.66Osc. strength : 4.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 106a -1.7024 1.56
99a -7.3706 119a 0.7161 3.39
99a -7.3706 120a 0.7351 1.71
99a -7.3706 123a 0.9342 1.33
100a -7.2320 123a 0.9342 1.85
101a -7.2118 119a 0.7161 4.41
101a -7.2118 122a 0.9086 1.34
101a -7.2118 123a 0.9342 13.2
101a -7.2118 124a 1.0527 1.12
101a -7.2118 128a 1.3700 1.21

160 singlet∆E (eV): 7.66Osc. strength : 8.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 106a -1.7024 1.21
100a -7.2320 123a 0.9342 3.06
101a -7.2118 118a 0.6238 1.69
101a -7.2118 119a 0.7161 8.07
101a -7.2118 122a 0.9086 2.42
101a -7.2118 123a 0.9342 32.38
101a -7.2118 124a 1.0527 5.48
101a -7.2118 128a 1.3700 2.45
101a -7.2118 130a 1.5910 1.1
103a -6.7864 129a 1.5690 22.34

161 singlet∆E (eV): 7.66Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.5096 105a -2.0716 1.26
91a -9.9011 106a -1.7024 2.41
91a -9.9011 109a -0.4574 5.56
91a -9.9011 110a -0.4337 4.16
96a -8.7383 109a -0.4574 9.9
96a -8.7383 110a -0.4337 8.85
97a -8.6207 109a -0.4574 23.73
97a -8.6207 110a -0.4337 18.37
98a -7.5573 119a 0.7161 2.02
98a -7.5573 120a 0.7351 2.56

162 singlet∆E (eV): 7.67Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 106a -1.7024 1.22
89a -10.6429 105a -2.0716 2.38
89a -10.6429 106a -1.7024 1.04
90a -10.5096 105a -2.0716 2.04
91a -9.9011 106a -1.7024 73.26
91a -9.9011 107a -1.6637 1.14
97a -8.6207 109a -0.4574 2.31
97a -8.6207 110a -0.4337 2.02
102a -7.1607 124a 1.0527 1.59

163 singlet∆E (eV): 7.69Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 3.11
88a -10.6652 105a -2.0716 9.46
88a -10.6652 107a -1.6637 2.52
88a -10.6652 108a -1.4260 10.47
89a -10.6429 104a -2.3473 1.32
90a -10.5096 105a -2.0716 18.41
90a -10.5096 107a -1.6637 2.77
90a -10.5096 108a -1.4260 2.32
96a -8.7383 109a -0.4574 4.67
96a -8.7383 110a -0.4337 1.04

164 singlet∆E (eV): 7.70Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7383 109a -0.4574 2.9
97a -8.6207 111a -0.1689 2.17
100a -7.2320 114a 0.3292 1.65
100a -7.2320 116a 0.4465 2.9
100a -7.2320 118a 0.6238 2.35
100a -7.2320 119a 0.7161 5.1
100a -7.2320 121a 0.7723 1.03
100a -7.2320 122a 0.9086 31.51
100a -7.2320 124a 1.0527 8.19
100a -7.2320 125a 1.1630 2.79

165 singlet∆E (eV): 7.71Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 104a -2.3473 1.33
88a -10.6652 108a -1.4260 2.58
89a -10.6429 104a -2.3473 1.7
90a -10.5096 105a -2.0716 4.99
91a -9.9011 109a -0.4574 3.14
91a -9.9011 110a -0.4337 2.32
95a -8.9612 110a -0.4337 1.12
96a -8.7383 109a -0.4574 7.1
96a -8.7383 110a -0.4337 2.66
97a -8.6207 109a -0.4574 5.96

166 singlet∆E (eV): 7.71Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 109a -0.4574 1.66
91a -9.9011 110a -0.4337 1.29
95a -8.9612 110a -0.4337 1.27
96a -8.7383 109a -0.4574 4.29
96a -8.7383 110a -0.4337 3.12
97a -8.6207 109a -0.4574 2.19
97a -8.6207 110a -0.4337 1.72
98a -7.5573 115a 0.4364 2.01
98a -7.5573 120a 0.7351 2.57
98a -7.5573 124a 1.0527 2.31

167 singlet∆E (eV): 7.72Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 1.43
88a -10.6652 108a -1.4260 1.91
90a -10.5096 105a -2.0716 1.27
90a -10.5096 107a -1.6637 1.2
91a -9.9011 107a -1.6637 1.43
91a -9.9011 109a -0.4574 2.24
91a -9.9011 110a -0.4337 1.7
95a -8.9612 109a -0.4574 4.84
96a -8.7383 109a -0.4574 2.48
96a -8.7383 110a -0.4337 4.2

168 singlet∆E (eV): 7.74Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 108a -1.4260 2.14
89a -10.6429 105a -2.0716 1.88
90a -10.5096 105a -2.0716 1.34
91a -9.9011 107a -1.6637 1.71
95a -8.9612 109a -0.4574 1.9
96a -8.7383 109a -0.4574 1.01
96a -8.7383 110a -0.4337 2.98
96a -8.7383 111a -0.1689 1.15
97a -8.6207 111a -0.1689 45.96
97a -8.6207 113a 0.0586 1.74

169 singlet∆E (eV): 7.74Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 104a -2.3473 1.47
89a -10.6429 105a -2.0716 24.4
89a -10.6429 106a -1.7024 1.05
89a -10.6429 107a -1.6637 2.06
90a -10.5096 105a -2.0716 2.74
90a -10.5096 106a -1.7024 1.84
91a -9.9011 106a -1.7024 2.85
91a -9.9011 107a -1.6637 8.41
91a -9.9011 108a -1.4260 6
95a -8.9612 109a -0.4574 1.72

170 singlet∆E (eV): 7.75Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 105a -2.0716 1.61
95a -8.9612 109a -0.4574 1.22
95a -8.9612 110a -0.4337 3.84
96a -8.7383 110a -0.4337 1.32
97a -8.6207 111a -0.1689 9.01
97a -8.6207 113a 0.0586 1.11
98a -7.5573 124a 1.0527 1.22
99a -7.3706 118a 0.6238 3.16
99a -7.3706 119a 0.7161 1.5
99a -7.3706 122a 0.9086 2.3

171 singlet∆E (eV): 7.75Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 105a -2.0716 2.78
91a -9.9011 109a -0.4574 3.38
91a -9.9011 110a -0.4337 2.37
95a -8.9612 109a -0.4574 4.28
95a -8.9612 110a -0.4337 5.86
96a -8.7383 110a -0.4337 2.27
97a -8.6207 109a -0.4574 2.43
97a -8.6207 110a -0.4337 2.36
97a -8.6207 111a -0.1689 5.88
98a -7.5573 115a 0.4364 8.71

172 singlet∆E (eV): 7.76Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 105a -2.0716 4.56
90a -10.5096 106a -1.7024 1.06
91a -9.9011 107a -1.6637 11.48
91a -9.9011 108a -1.4260 4.71
95a -8.9612 109a -0.4574 3.79
96a -8.7383 110a -0.4337 1.91
97a -8.6207 111a -0.1689 1.54
100a -7.2320 118a 0.6238 2.24
100a -7.2320 121a 0.7723 2.46
100a -7.2320 122a 0.9086 2.68

173 singlet∆E (eV): 7.77Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 105a -2.0716 3.03
91a -9.9011 107a -1.6637 2.93
95a -8.9612 109a -0.4574 4.95
95a -8.9612 110a -0.4337 1.51
98a -7.5573 122a 0.9086 6.32
99a -7.3706 122a 0.9086 8.72
99a -7.3706 125a 1.1630 1.1
99a -7.3706 126a 1.2369 1.08
100a -7.2320 122a 0.9086 1.35
100a -7.2320 124a 1.0527 2.63

174 singlet∆E (eV): 7.78Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 109a -0.4574 8.63
95a -8.9612 110a -0.4337 3.8
98a -7.5573 116a 0.4465 2.78
98a -7.5573 117a 0.5342 2.77
98a -7.5573 118a 0.6238 1.36
98a -7.5573 119a 0.7161 3.17
98a -7.5573 120a 0.7351 2.75
98a -7.5573 122a 0.9086 30.29
99a -7.3706 122a 0.9086 1.71
99a -7.3706 123a 0.9342 1.65

175 singlet∆E (eV): 7.79Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 105a -2.0716 7
91a -9.9011 107a -1.6637 5.94
91a -9.9011 108a -1.4260 1.6
95a -8.9612 109a -0.4574 7.32
95a -8.9612 110a -0.4337 11.02
96a -8.7383 110a -0.4337 1.48
96a -8.7383 111a -0.1689 1.27
98a -7.5573 116a 0.4465 1.32
98a -7.5573 117a 0.5342 2.11
98a -7.5573 119a 0.7161 1.91

176 singlet∆E (eV): 7.79Osc. strength : 5.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 1.59
88a -10.6652 107a -1.6637 1.86
88a -10.6652 108a -1.4260 1.69
89a -10.6429 105a -2.0716 13.2
90a -10.5096 106a -1.7024 2.96
91a -9.9011 107a -1.6637 26.79
91a -9.9011 108a -1.4260 9.4
95a -8.9612 109a -0.4574 1.83
95a -8.9612 110a -0.4337 6.42
96a -8.7383 109a -0.4574 2.18

177 singlet∆E (eV): 7.81Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 107a -1.6637 1.16
98a -7.5573 118a 0.6238 1.26
99a -7.3706 120a 0.7351 1.27
99a -7.3706 122a 0.9086 5.23
99a -7.3706 123a 0.9342 2.27
99a -7.3706 124a 1.0527 11.55
99a -7.3706 126a 1.2369 1.31
100a -7.2320 122a 0.9086 2.69
101a -7.2118 122a 0.9086 4.17
101a -7.2118 123a 0.9342 2.17

178 singlet∆E (eV): 7.81Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 122a 0.9086 5.77
99a -7.3706 124a 1.0527 3.63
100a -7.2320 124a 1.0527 1.4
100a -7.2320 126a 1.2369 1.28
101a -7.2118 122a 0.9086 14.2
101a -7.2118 123a 0.9342 3.02
101a -7.2118 124a 1.0527 2.41
101a -7.2118 126a 1.2369 17.36
101a -7.2118 127a 1.3076 2.4
101a -7.2118 128a 1.3700 4.58

179 singlet∆E (eV): 7.81Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 122a 0.9086 4.38
99a -7.3706 123a 0.9342 1.69
100a -7.2320 122a 0.9086 1.53
100a -7.2320 124a 1.0527 1.88
101a -7.2118 119a 0.7161 2.05
101a -7.2118 120a 0.7351 2.62
101a -7.2118 122a 0.9086 3.75
101a -7.2118 123a 0.9342 6.41
101a -7.2118 124a 1.0527 47.03
101a -7.2118 126a 1.2369 3.91

180 singlet∆E (eV): 7.82Osc. strength : 7.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 109a -0.4574 1.28
95a -8.9612 110a -0.4337 7.79
98a -7.5573 118a 0.6238 33.85
98a -7.5573 123a 0.9342 6.76
98a -7.5573 124a 1.0527 4.37
98a -7.5573 125a 1.1630 6.72
98a -7.5573 126a 1.2369 1.25
98a -7.5573 127a 1.3076 5.75
102a -7.1607 127a 1.3076 3.51
102a -7.1607 128a 1.3700 2.18

181 singlet∆E (eV): 7.83Osc. strength : 4.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 7.19
88a -10.6652 107a -1.6637 1.12
88a -10.6652 108a -1.4260 1.85
96a -8.7383 111a -0.1689 11.44
97a -8.6207 113a 0.0586 2.08
97a -8.6207 114a 0.3292 1.14
99a -7.3706 122a 0.9086 14.69
99a -7.3706 123a 0.9342 2.29
100a -7.2320 121a 0.7723 1.39
100a -7.2320 122a 0.9086 9.67

182 singlet∆E (eV): 7.83Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 5.44
88a -10.6652 108a -1.4260 1.13
89a -10.6429 105a -2.0716 1.78
96a -8.7383 111a -0.1689 14.54
97a -8.6207 110a -0.4337 1.07
97a -8.6207 113a 0.0586 1.38
97a -8.6207 114a 0.3292 1.18
99a -7.3706 123a 0.9342 1.73
100a -7.2320 121a 0.7723 1.12
100a -7.2320 122a 0.9086 15.11

183 singlet∆E (eV): 7.84Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 28.47
88a -10.6652 106a -1.7024 1.05
88a -10.6652 107a -1.6637 7.78
88a -10.6652 108a -1.4260 11.18
89a -10.6429 105a -2.0716 1.2
90a -10.5096 105a -2.0716 1.13
90a -10.5096 108a -1.4260 5.12
91a -9.9011 105a -2.0716 1.05
91a -9.9011 107a -1.6637 2.87
96a -8.7383 111a -0.1689 3.82

184 singlet∆E (eV): 7.84Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -8.7383 111a -0.1689 5.07
100a -7.2320 122a 0.9086 1.05
100a -7.2320 124a 1.0527 2.25
100a -7.2320 125a 1.1630 5.39
100a -7.2320 127a 1.3076 2.2
100a -7.2320 128a 1.3700 1.76
101a -7.2118 121a 0.7723 3.87
101a -7.2118 123a 0.9342 6.29
101a -7.2118 124a 1.0527 4.71
101a -7.2118 125a 1.1630 15.95

185 singlet∆E (eV): 7.85Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 1.48
95a -8.9612 110a -0.4337 1.33
96a -8.7383 111a -0.1689 21.27
97a -8.6207 110a -0.4337 1.12
97a -8.6207 111a -0.1689 1.57
98a -7.5573 118a 0.6238 3.35
99a -7.3706 121a 0.7723 1.36
99a -7.3706 122a 0.9086 4.86
99a -7.3706 123a 0.9342 1.52
101a -7.2118 123a 0.9342 1.34

186 singlet∆E (eV): 7.86Osc. strength : 4.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 106a -1.7024 1.12
95a -8.9612 109a -0.4574 1.04
95a -8.9612 110a -0.4337 1.56
96a -8.7383 111a -0.1689 8.06
99a -7.3706 122a 0.9086 4.51
99a -7.3706 125a 1.1630 1.45
99a -7.3706 128a 1.3700 1.06
102a -7.1607 126a 1.2369 5.44
102a -7.1607 128a 1.3700 3.84
102a -7.1607 129a 1.5690 2.43

187 singlet∆E (eV): 7.87Osc. strength : 5.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 105a -2.0716 1.07
89a -10.6429 105a -2.0716 4.23
90a -10.5096 106a -1.7024 1.08
95a -8.9612 110a -0.4337 1.56
99a -7.3706 121a 0.7723 1.57
99a -7.3706 124a 1.0527 13.06
99a -7.3706 125a 1.1630 2.99
99a -7.3706 126a 1.2369 9.04
99a -7.3706 130a 1.5910 2.13
101a -7.2118 125a 1.1630 1.65

188 singlet∆E (eV): 7.87Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 106a -1.7024 1.87
90a -10.5096 107a -1.6637 1.2
95a -8.9612 108a -1.4260 1.04
95a -8.9612 109a -0.4574 2.14
95a -8.9612 110a -0.4337 1.56
96a -8.7383 111a -0.1689 7.37
99a -7.3706 124a 1.0527 7.87
99a -7.3706 125a 1.1630 1.08
99a -7.3706 127a 1.3076 1.18
102a -7.1607 124a 1.0527 2.52

189 singlet∆E (eV): 7.89Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 121a 0.7723 4.99
100a -7.2320 122a 0.9086 4.29
100a -7.2320 123a 0.9342 1
100a -7.2320 124a 1.0527 4.63
100a -7.2320 125a 1.1630 1.69
100a -7.2320 126a 1.2369 30.22
100a -7.2320 127a 1.3076 15.82
100a -7.2320 128a 1.3700 3.97
100a -7.2320 129a 1.5690 2.83
100a -7.2320 130a 1.5910 3.2

190 singlet∆E (eV): 7.89Osc. strength : 1.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -9.9011 107a -1.6637 1.23
91a -9.9011 109a -0.4574 29.35
91a -9.9011 110a -0.4337 22.44
95a -8.9612 109a -0.4574 4.28
96a -8.7383 109a -0.4574 13.25
96a -8.7383 110a -0.4337 9.98
97a -8.6207 112a 0.0310 2.39

191 singlet∆E (eV): 7.90Osc. strength : 6.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 125a 1.1630 4.46
100a -7.2320 128a 1.3700 1.94
101a -7.2118 121a 0.7723 2.49
101a -7.2118 123a 0.9342 1.77
101a -7.2118 125a 1.1630 48.59
101a -7.2118 128a 1.3700 22.21
101a -7.2118 131a 1.6718 3.8

192 singlet∆E (eV): 7.91Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 106a -1.7024 2.62
90a -10.5096 107a -1.6637 2.09
91a -9.9011 109a -0.4574 1.23
96a -8.7383 110a -0.4337 3.71
96a -8.7383 112a 0.0310 5.64
96a -8.7383 113a 0.0586 7.56
96a -8.7383 114a 0.3292 1.51
97a -8.6207 112a 0.0310 18.51
97a -8.6207 113a 0.0586 14.64
99a -7.3706 122a 0.9086 2.57

193 singlet∆E (eV): 7.93Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.6207 112a 0.0310 2.38
97a -8.6207 113a 0.0586 2.57
98a -7.5573 118a 0.6238 3.92
98a -7.5573 119a 0.7161 1.41
98a -7.5573 121a 0.7723 19.27
99a -7.3706 124a 1.0527 5.22
99a -7.3706 125a 1.1630 18.09
99a -7.3706 127a 1.3076 1.02
102a -7.1607 128a 1.3700 1.91
103a -6.7864 131a 1.6718 6.32

194 singlet∆E (eV): 7.93Osc. strength : 7.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -10.6652 107a -1.6637 1.39
89a -10.6429 105a -2.0716 1.36
89a -10.6429 106a -1.7024 1.24
90a -10.5096 106a -1.7024 9.53
90a -10.5096 107a -1.6637 6.59
96a -8.7383 112a 0.0310 1.23
97a -8.6207 113a 0.0586 1.48
98a -7.5573 118a 0.6238 1.93
98a -7.5573 119a 0.7161 1.1
98a -7.5573 121a 0.7723 10.36

195 singlet∆E (eV): 7.94Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 105a -2.0716 2.42
89a -10.6429 106a -1.7024 3.04
89a -10.6429 107a -1.6637 1.77
90a -10.5096 106a -1.7024 3.49
96a -8.7383 113a 0.0586 1.14
97a -8.6207 112a 0.0310 4.85
97a -8.6207 113a 0.0586 6.56
98a -7.5573 118a 0.6238 1.25
98a -7.5573 121a 0.7723 10.85
99a -7.3706 122a 0.9086 1.56

196 singlet∆E (eV): 7.95Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.2320 124a 1.0527 28.07
100a -7.2320 125a 1.1630 1.68
100a -7.2320 126a 1.2369 5.33
100a -7.2320 127a 1.3076 11.12
100a -7.2320 128a 1.3700 5.33
100a -7.2320 129a 1.5690 22.54
100a -7.2320 133a 1.7475 4.82
100a -7.2320 137a 2.1170 1.19
101a -7.2118 124a 1.0527 1.42
101a -7.2118 129a 1.5690 2.04

197 singlet∆E (eV): 7.95Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 106a -1.7024 1.77
96a -8.7383 112a 0.0310 1.09
97a -8.6207 112a 0.0310 1.27
98a -7.5573 119a 0.7161 7.13
98a -7.5573 120a 0.7351 1.24
98a -7.5573 121a 0.7723 8.12
98a -7.5573 122a 0.9086 1.84
99a -7.3706 120a 0.7351 1.32
99a -7.3706 122a 0.9086 2.03
99a -7.3706 123a 0.9342 3.44

198 singlet∆E (eV): 7.96Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.9612 109a -0.4574 1.13
97a -8.6207 112a 0.0310 2.38
98a -7.5573 119a 0.7161 38.99
98a -7.5573 120a 0.7351 7.13
98a -7.5573 122a 0.9086 10.92
98a -7.5573 123a 0.9342 1.73
99a -7.3706 122a 0.9086 1.05
99a -7.3706 125a 1.1630 1.13
99a -7.3706 126a 1.2369 2.07
99a -7.3706 127a 1.3076 1.84

199 singlet∆E (eV): 7.97Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6429 106a -1.7024 2.82
90a -10.5096 107a -1.6637 3.62
95a -8.9612 110a -0.4337 3.88
98a -7.5573 118a 0.6238 1.04
98a -7.5573 119a 0.7161 12.23
98a -7.5573 120a 0.7351 4.92
98a -7.5573 121a 0.7723 25.14
98a -7.5573 122a 0.9086 3.37
99a -7.3706 122a 0.9086 1.03
99a -7.3706 126a 1.2369 2.09

200 singlet∆E (eV): 7.97Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.3706 125a 1.1630 5.39
99a -7.3706 126a 1.2369 4.51
99a -7.3706 127a 1.3076 1.34
102a -7.1607 127a 1.3076 1.03
102a -7.1607 128a 1.3700 2.09
102a -7.1607 130a 1.5910 3.05
103a -6.7864 131a 1.6718 8.04
103a -6.7864 133a 1.7475 50.52
103a -6.7864 134a 1.8921 3.51
103a -6.7864 135a 1.9572 1

Final results

Total Energy -1932.38616683 Eh
Final Single Point Energy -1932.30901466
CPCM Dielectric -0.37903544 Eh
Nuclear Repulsion 2759.02448003 Eh

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