GENERAL INFO

Title: /Principal_dataset/3o 3o-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328573
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H20N6O2S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C16 1.648836
S2 C14 1.649376
N3 C17 1.441223
N3 H31 1.027889
N3 H21 1.024617
N3 H22 1.064299
N4 C11 1.438968
N4 H30 1.027180
N4 H24 1.025741
N4 H23 1.071974
O5 C20 1.232375
O6 C10 1.231730
C7 C8 1.533849
C7 C19 1.506800
C7 C9 1.508310
C7 H25 1.089531
C8 H33 1.095624
C8 H32 1.090459
C8 C34 1.528698
C9 C11 1.348100
C9 C10 1.449507
C10 N12 1.369485
C11 N13 1.354431
N12 H29 1.014862
N12 C14 1.358069
N13 H28 1.015361
N13 C14 1.359615
N15 C17 1.352263
N15 H27 1.015212
N15 C16 1.360837
C16 N18 1.358969
C17 C19 1.349184
N18 C20 1.370821
N18 H26 1.015067
C19 C20 1.443313
C34 C37 1.521794
C34 H35 1.097838
C34 C36 1.521301
C36 H41 1.093921
C36 H42 1.095148
C36 H43 1.093174
C37 H39 1.093216
C37 H38 1.093567
C37 H40 1.095372

Solvation input

CPCM Dielectric -0.37988521Eh

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 -1781.34037931 Eh
Nuclear Repulsion 2383.68521843 Eh
Electronic Energy -4165.02559774 Eh
One Electron Energy -7128.26476260 Eh
Two Electron Energy 2963.23916486 Eh
Potential Energy -3555.78827145 Eh
Kinetic Energy 1774.44789214 Eh
Virial Ratio 2.00388430

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.98066 -2.98164 0.99902
y -2.80510 1.82056 -0.98454
z 31.14551 -29.03077 2.11474
μ [Debye] 6.45010

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -65.463981 0.00 0 0.0000
1 singlet -65.326068 3.75 30268 330.383 2.06E-04 1.43E-02 -8.19E-04 -4.51E-02 4.74E-02
2 singlet -65.325845 3.76 30317 329.851 1.04E-04 -3.33E-02 2.57E-03 3.03E-03 3.36E-02
3 singlet -65.314666 4.06 32771 305.155 2.76E-01 1.35 -8.19E-01 -5.16E-01 1.66
4 singlet -65.311136 4.16 33545 298.107 1.56E-02 -2.27E-01 1.24E-01 -2.94E-01 3.92E-01
5 singlet -65.309819 4.19 33834 295.561 4.05E-04 6.17E-02 -9.46E-03 -6.38E-03 6.27E-02
6 singlet -65.308731 4.22 34073 293.488 2.92E-04 -2.97E-02 -3.79E-03 4.38E-02 5.31E-02
7 singlet -65.303167 4.38 35294 283.333 1.84E-02 -2.82E-01 4.09E-02 -3.01E-01 4.15E-01
8 singlet -65.301094 4.43 35749 279.729 7.82E-02 -7.94E-01 -1.94E-02 2.99E-01 8.49E-01
9 singlet -65.296849 4.55 36681 272.624 1.10E-03 8.48E-02 -2.72E-02 -4.47E-02 9.97E-02
10 singlet -65.296051 4.57 36856 271.329 4.37E-04 5.33E-02 -3.05E-02 1.15E-02 6.25E-02
11 singlet -65.287965 4.79 38631 258.864 5.84E-01 -2.11 3.11E-01 6.33E-01 2.23
12 singlet -65.280842 4.98 40194 248.795 6.53E-02 5.00E-01 -1.94E-01 4.97E-01 7.31E-01
13 singlet -65.277423 5.08 40944 244.236 3.26E-03 2.98E-02 -6.01E-02 1.47E-01 1.62E-01
14 singlet -65.276643 5.10 41116 243.218 3.81E-01 1.86E-01 1.19E-01 -1.73 1.74
15 singlet -65.275806 5.12 41299 242.136 3.97E-02 5.25E-01 -1.16E-01 -1.63E-01 5.62E-01
16 singlet -65.275481 5.13 41371 241.719 3.01E-01 1.46 -4.99E-01 1.25E-01 1.54
17 singlet -65.262423 5.48 44237 226.060 5.41E-03 -1.18E-01 -1.57E-01 -3.81E-02 2.00E-01
18 singlet -65.261181 5.52 44509 224.675 1.19E-03 -5.78E-02 -6.22E-02 3.98E-02 9.39E-02
19 singlet -65.260125 5.55 44741 223.511 2.68E-03 9.18E-02 1.01E-01 -3.24E-02 1.40E-01
20 singlet -65.258346 5.60 45131 221.578 5.30E-03 -2.82E-02 -4.19E-02 -1.90E-01 1.96E-01
21 singlet -65.252456 5.76 46424 215.407 1.38E-02 5.97E-02 -6.78E-02 3.00E-01 3.13E-01
22 singlet -65.249580 5.83 47055 212.518 2.94E-02 3.34E-01 -2.54E-01 -1.71E-01 4.54E-01
23 singlet -65.249525 5.84 47067 212.464 1.19E-02 7.92E-02 2.72E-01 5.55E-02 2.88E-01
24 singlet -65.247286 5.90 47559 210.268 3.16E-02 -2.09E-01 -3.86E-01 -1.60E-01 4.67E-01
25 singlet -65.246796 5.91 47666 209.793 7.30E-02 -2.85E-01 -6.40E-01 1.11E-01 7.10E-01
26 singlet -65.245674 5.94 47913 208.715 3.12E-02 -1.67E-01 1.76E-02 -4.31E-01 4.63E-01
27 singlet -65.243451 6.00 48400 206.612 9.04E-04 -7.52E-02 1.29E-02 -1.81E-02 7.84E-02
28 singlet -65.242240 6.03 48666 205.483 6.55E-03 1.47E-01 -1.13E-01 -9.82E-02 2.10E-01
29 singlet -65.239075 6.12 49361 202.591 4.15E-02 -4.13E-01 3.25E-01 -1.58E-02 5.26E-01
30 singlet -65.235170 6.23 50218 199.134 1.20E-01 2.57E-01 -6.42E-01 -5.57E-01 8.88E-01
31 singlet -65.234762 6.24 50307 198.780 1.14E-01 3.17E-01 -7.85E-01 -1.79E-01 8.65E-01
32 singlet -65.233083 6.28 50676 197.334 2.55E-02 1.45E-01 -3.67E-01 1.00E-01 4.07E-01
33 singlet -65.232525 6.30 50798 196.858 5.90E-02 1.68E-01 -5.86E-01 -1.03E-01 6.18E-01
34 singlet -65.231531 6.33 51017 196.016 4.08E-02 1.89E-01 -4.51E-01 -1.54E-01 5.13E-01
35 singlet -65.230974 6.34 51139 195.548 3.76E-03 3.86E-02 -1.15E-01 -9.76E-02 1.55E-01
36 singlet -65.230955 6.34 51143 195.532 2.20E-03 1.16E-01 7.83E-03 2.49E-02 1.19E-01
37 singlet -65.229248 6.39 51518 194.110 1.31E-02 -1.14E-01 2.63E-01 3.67E-02 2.89E-01
38 singlet -65.229068 6.39 51557 193.961 1.93E-02 1.46E-02 3.49E-01 3.71E-02 3.51E-01
39 singlet -65.228802 6.40 51616 193.742 1.09E-01 3.50E-01 -7.37E-01 -1.82E-01 8.36E-01
40 singlet -65.228110 6.42 51767 193.174 3.63E-02 1.29E-01 4.43E-01 1.31E-01 4.80E-01
41 singlet -65.227165 6.44 51975 192.403 1.05E-02 1.05E-01 2.34E-01 2.89E-02 2.58E-01
42 singlet -65.226965 6.45 52019 192.240 5.89E-02 5.48E-02 -5.98E-01 -1.08E-01 6.10E-01
43 singlet -65.226622 6.46 52094 191.962 1.58E-02 -1.08E-01 1.90E-01 -2.27E-01 3.16E-01
44 singlet -65.225103 6.50 52427 190.742 1.91E-02 -8.97E-02 3.33E-01 2.94E-02 3.46E-01
45 singlet -65.223325 6.55 52818 189.333 4.62E-03 -9.87E-02 -1.37E-01 1.38E-02 1.69E-01
46 singlet -65.223109 6.55 52865 189.163 6.81E-02 -2.69E-01 5.18E-01 2.88E-01 6.51E-01
47 singlet -65.222227 6.58 53059 188.473 4.84E-02 -1.60E-01 5.22E-01 3.77E-02 5.48E-01
48 singlet -65.222030 6.58 53102 188.319 2.67E-02 6.75E-02 3.95E-01 6.84E-02 4.07E-01
49 singlet -65.219002 6.67 53766 185.992 7.49E-03 2.82E-02 -1.93E-01 -8.70E-02 2.14E-01
50 singlet -65.218152 6.69 53953 185.348 6.84E-03 -4.70E-02 1.11E-01 -1.64E-01 2.04E-01
51 singlet -65.217965 6.69 53994 185.208 4.72E-04 2.12E-02 -2.55E-02 -4.21E-02 5.36E-02
52 singlet -65.217855 6.70 54018 185.125 1.13E-02 1.45E-01 -3.12E-02 2.17E-01 2.63E-01
53 singlet -65.215749 6.75 54480 183.555 1.40E-02 -1.45E-01 1.12E-01 2.26E-01 2.91E-01
54 singlet -65.215334 6.77 54571 183.248 7.08E-03 -1.92E-01 -4.63E-02 5.84E-02 2.06E-01
55 singlet -65.214664 6.78 54718 182.756 9.61E-03 5.55E-02 -2.02E-01 1.17E-01 2.40E-01
56 singlet -65.214573 6.79 54738 182.689 1.98E-03 9.91E-02 2.97E-02 -3.51E-02 1.09E-01
57 singlet -65.213626 6.81 54946 181.998 9.98E-03 -1.37E-01 2.33E-02 -2.00E-01 2.44E-01
58 singlet -65.212947 6.83 55095 181.506 2.02E-03 -9.78E-02 4.67E-02 1.80E-02 1.09E-01
59 singlet -65.211749 6.86 55358 180.644 1.29E-02 6.16E-02 -2.58E-01 -8.31E-02 2.77E-01
60 singlet -65.210332 6.90 55669 179.635 1.43E-04 -6.77E-03 1.77E-02 -2.21E-02 2.91E-02
61 singlet -65.208517 6.95 56068 178.358 1.08E-03 -4.08E-02 6.82E-02 4.76E-03 7.96E-02
62 singlet -65.207831 6.97 56218 177.880 1.11E-02 1.48E-01 -1.81E-01 1.01E-01 2.54E-01
63 singlet -65.207698 6.97 56247 177.788 6.27E-03 6.73E-02 -1.26E-01 -1.27E-01 1.91E-01
64 singlet -65.207421 6.98 56308 177.596 1.37E-03 -8.57E-02 2.52E-02 -7.36E-03 8.97E-02
65 singlet -65.207179 6.99 56361 177.429 5.02E-03 1.29E-01 -9.46E-02 -5.94E-02 1.71E-01
66 singlet -65.205530 7.03 56723 176.296 2.73E-03 9.91E-03 -6.11E-03 -1.25E-01 1.25E-01
67 singlet -65.203903 7.08 57080 175.194 1.05E-03 -6.77E-02 -1.42E-02 -3.56E-02 7.78E-02
68 singlet -65.203756 7.08 57112 175.095 8.66E-04 3.22E-02 6.21E-02 -9.25E-03 7.06E-02
69 singlet -65.203672 7.08 57131 175.038 9.10E-03 -2.72E-02 1.10E-01 1.98E-01 2.29E-01
70 singlet -65.203190 7.10 57237 174.715 1.20E-02 -7.34E-02 -1.94E-01 1.61E-01 2.62E-01
71 singlet -65.202799 7.11 57322 174.454 1.46E-03 -3.27E-02 8.33E-03 8.54E-02 9.18E-02
72 singlet -65.202650 7.11 57355 174.353 1.87E-02 1.76E-01 6.15E-02 2.69E-01 3.28E-01
73 singlet -65.201933 7.13 57513 173.877 8.81E-03 -1.26E-01 -1.52E-01 1.05E-01 2.24E-01
74 singlet -65.201401 7.15 57629 173.524 1.17E-02 5.07E-02 5.45E-02 2.48E-01 2.59E-01
75 singlet -65.201253 7.15 57662 173.427 4.74E-02 -2.10E-01 3.86E-01 2.77E-01 5.20E-01
76 singlet -65.199964 7.18 57945 172.580 7.62E-03 -1.59E-01 -8.12E-02 1.06E-01 2.08E-01
77 singlet -65.199618 7.19 58021 172.354 5.99E-03 3.56E-02 -3.35E-02 -1.77E-01 1.84E-01
78 singlet -65.199010 7.21 58154 171.959 1.06E-02 -2.40E-01 1.06E-02 -4.77E-02 2.45E-01
79 singlet -65.198215 7.23 58329 171.444 3.51E-03 -9.94E-02 -5.41E-02 -8.36E-02 1.40E-01
80 singlet -65.197625 7.25 58458 171.065 5.32E-03 3.12E-02 -1.57E-01 -6.37E-02 1.73E-01
81 singlet -65.196788 7.27 58642 170.528 6.14E-03 9.99E-02 1.35E-01 -7.88E-02 1.85E-01
82 singlet -65.196546 7.28 58695 170.374 4.62E-03 -1.45E-01 -5.02E-02 4.60E-02 1.61E-01
83 singlet -65.195854 7.30 58847 169.935 2.45E-03 1.01E-01 -5.40E-02 -2.20E-02 1.17E-01
84 singlet -65.194250 7.34 59199 168.924 9.40E-03 -2.12E-01 8.36E-02 -2.27E-03 2.28E-01
85 singlet -65.194104 7.34 59231 168.832 1.80E-02 4.04E-03 3.00E-01 9.97E-02 3.16E-01
86 singlet -65.192912 7.38 59492 168.090 3.64E-04 -1.58E-02 -3.28E-02 2.62E-02 4.49E-02
87 singlet -65.192703 7.38 59538 167.961 9.44E-04 -2.41E-02 1.78E-02 -6.57E-02 7.22E-02
88 singlet -65.192236 7.39 59641 167.672 3.39E-03 7.21E-02 6.37E-02 -9.74E-02 1.36E-01
89 singlet -65.191853 7.40 59725 167.436 6.35E-03 -6.11E-02 3.77E-02 -1.72E-01 1.87E-01
90 singlet -65.191574 7.41 59786 167.265 2.77E-03 1.23E-01 -3.89E-03 -5.47E-03 1.23E-01
91 singlet -65.191091 7.43 59892 166.969 2.77E-03 -8.83E-02 5.33E-02 -6.79E-02 1.23E-01
92 singlet -65.189746 7.46 60187 166.150 5.77E-04 -1.45E-02 1.38E-02 5.24E-02 5.62E-02
93 singlet -65.189150 7.48 60318 165.789 6.37E-02 5.69E-02 -5.71E-01 -1.35E-01 5.90E-01
94 singlet -65.188105 7.51 60547 165.161 1.06E-02 2.74E-02 -1.08E-01 2.13E-01 2.41E-01
95 singlet -65.187091 7.53 60770 164.557 7.39E-02 3.41E-01 5.22E-01 -1.06E-01 6.33E-01
96 singlet -65.186096 7.56 60988 163.967 7.84E-03 -6.47E-02 -2.48E-02 1.93E-01 2.05E-01
97 singlet -65.185383 7.58 61145 163.548 1.63E-03 7.16E-02 -3.32E-03 6.04E-02 9.37E-02
98 singlet -65.185261 7.58 61172 163.476 1.99E-03 4.86E-02 1.81E-02 8.98E-02 1.03E-01
99 singlet -65.184913 7.59 61248 163.272 4.79E-04 -4.19E-02 1.48E-02 2.44E-02 5.07E-02
100 singlet -65.184438 7.61 61352 162.995 1.09E-03 -1.56E-02 -2.64E-02 -7.03E-02 7.67E-02
101 singlet -65.183733 7.63 61507 162.585 4.56E-02 -3.24E-01 -2.17E-01 -3.02E-01 4.94E-01
102 singlet -65.182466 7.66 61785 161.853 5.31E-03 -1.11E-01 -1.21E-01 -3.31E-02 1.68E-01
103 singlet -65.182140 7.67 61857 161.666 6.19E-02 4.63E-01 -2.10E-01 -2.65E-01 5.74E-01
104 singlet -65.181837 7.68 61923 161.492 6.42E-03 9.42E-02 7.74E-03 1.58E-01 1.84E-01
105 singlet -65.181121 7.70 62080 161.083 8.47E-03 1.48E-01 -1.47E-01 3.19E-02 2.11E-01
106 singlet -65.179942 7.73 62339 160.415 4.71E-03 1.78E-02 -7.41E-02 1.38E-01 1.57E-01
107 singlet -65.178879 7.76 62572 159.817 4.73E-03 1.49E-01 3.69E-02 -3.26E-02 1.57E-01
108 singlet -65.178067 7.78 62751 159.363 1.33E-02 8.73E-03 2.63E-01 2.18E-02 2.64E-01
109 singlet -65.177776 7.79 62815 159.200 2.27E-02 2.84E-01 -5.18E-02 -1.88E-01 3.44E-01
110 singlet -65.177691 7.79 62833 159.153 8.83E-03 -1.10E-01 7.40E-02 -1.68E-01 2.15E-01
111 singlet -65.177479 7.80 62880 159.036 5.87E-03 9.05E-02 5.60E-02 1.39E-01 1.75E-01
112 singlet -65.177226 7.80 62935 158.895 1.18E-03 5.93E-02 1.22E-02 5.03E-02 7.87E-02
113 singlet -65.176656 7.82 63060 158.580 1.24E-02 3.69E-02 1.60E-01 1.93E-01 2.54E-01
114 singlet -65.176186 7.83 63163 158.321 2.33E-02 -1.28E-01 2.06E-01 -2.49E-01 3.48E-01
115 singlet -65.175742 7.84 63261 158.077 1.98E-02 -3.20E-01 -4.23E-03 3.05E-02 3.21E-01
116 singlet -65.175427 7.85 63330 157.905 5.34E-03 -4.99E-02 1.57E-01 2.24E-02 1.66E-01
117 singlet -65.175048 7.86 63413 157.697 1.03E-02 -1.08E-01 -1.14E-01 1.70E-01 2.32E-01
118 singlet -65.174731 7.87 63483 157.525 8.68E-02 6.16E-01 -1.72E-01 -1.99E-01 6.70E-01
119 singlet -65.174447 7.88 63545 157.370 1.67E-02 2.73E-01 -8.16E-02 -7.19E-02 2.94E-01
120 singlet -65.174191 7.89 63601 157.232 3.58E-02 -2.44E-01 3.46E-01 7.50E-02 4.30E-01
121 singlet -65.173955 7.89 63653 157.104 2.75E-02 1.63E-01 -4.92E-02 3.36E-01 3.77E-01
122 singlet -65.173399 7.91 63775 156.803 9.09E-03 7.08E-02 -1.97E-01 -5.48E-02 2.16E-01
123 singlet -65.172966 7.92 63870 156.569 1.63E-02 7.92E-02 1.52E-01 -2.33E-01 2.90E-01
124 singlet -65.172842 7.92 63897 156.503 8.02E-03 6.81E-02 8.95E-02 -1.69E-01 2.03E-01
125 singlet -65.172093 7.94 64062 156.101 2.65E-02 3.54E-01 6.10E-03 -1.03E-01 3.69E-01
126 singlet -65.171805 7.95 64125 155.947 6.00E-03 1.49E-01 9.04E-02 -1.68E-02 1.75E-01
127 singlet -65.171446 7.96 64204 155.756 1.32E-02 1.84E-01 -1.82E-01 -3.28E-02 2.61E-01
128 singlet -65.171168 7.97 64265 155.608 3.82E-02 -4.32E-01 -3.63E-02 8.40E-02 4.42E-01
129 singlet -65.170854 7.98 64334 155.442 7.54E-04 3.26E-03 2.16E-02 5.81E-02 6.21E-02
130 singlet -65.170808 7.98 64344 155.417 1.13E-02 -7.16E-02 2.29E-01 1.48E-02 2.41E-01
131 singlet -65.170433 7.99 64426 155.218 7.77E-03 -3.35E-02 1.81E-01 7.39E-02 1.99E-01
132 singlet -65.170103 8.00 64498 155.044 1.70E-02 2.28E-01 -6.08E-02 -1.76E-01 2.95E-01
133 singlet -65.169359 8.02 64662 154.652 3.35E-02 -2.89E-01 -2.52E-01 1.52E-01 4.13E-01
134 singlet -65.169204 8.02 64696 154.571 2.43E-02 -2.13E-01 -2.46E-01 -1.32E-01 3.51E-01
135 singlet -65.169085 8.02 64722 154.509 4.44E-02 -4.57E-01 -6.59E-02 1.09E-01 4.75E-01
136 singlet -65.168377 8.04 64877 154.139 5.72E-03 -9.07E-02 1.14E-01 -8.80E-02 1.70E-01
137 singlet -65.168162 8.05 64925 154.027 9.40E-03 1.11E-01 -1.84E-01 -3.38E-02 2.18E-01
138 singlet -65.167827 8.06 64998 153.852 3.62E-02 -1.71E-01 3.92E-01 -9.30E-04 4.28E-01
139 singlet -65.167310 8.07 65112 153.584 5.88E-02 -2.14E-01 3.66E-01 3.42E-01 5.45E-01
140 singlet -65.166634 8.09 65260 153.235 5.79E-03 5.99E-02 1.32E-01 8.92E-02 1.71E-01
141 singlet -65.166374 8.10 65317 153.101 1.72E-02 -6.78E-02 -1.32E-01 -2.54E-01 2.94E-01
142 singlet -65.166206 8.10 65354 153.015 7.59E-03 -3.03E-02 9.85E-02 -1.66E-01 1.95E-01
143 singlet -65.165776 8.11 65448 152.795 1.75E-03 6.29E-02 4.61E-02 5.21E-02 9.38E-02
144 singlet -65.165250 8.13 65564 152.525 2.20E-02 3.16E-01 -1.31E-02 1.02E-01 3.32E-01
145 singlet -65.164973 8.14 65624 152.384 1.88E-03 3.70E-02 -1.23E-02 -8.90E-02 9.73E-02
146 singlet -65.164761 8.14 65671 152.276 9.24E-02 4.11E-01 -5.30E-01 -1.12E-01 6.80E-01
147 singlet -65.164460 8.15 65737 152.123 4.60E-02 -1.29E-01 4.59E-01 5.13E-02 4.80E-01
148 singlet -65.163695 8.17 65905 151.735 2.08E-02 2.04E-02 2.60E-01 1.88E-01 3.22E-01
149 singlet -65.163363 8.18 65978 151.568 1.22E-02 1.42E-01 -4.55E-02 1.96E-01 2.47E-01
150 singlet -65.163032 8.19 66050 151.401 1.52E-02 -1.87E-01 1.94E-01 5.62E-02 2.75E-01
151 singlet -65.162959 8.19 66066 151.364 5.32E-02 -2.31E-01 3.63E-01 2.82E-01 5.15E-01
152 singlet -65.162512 8.20 66164 151.140 3.29E-02 -4.74E-02 4.02E-01 -1.63E-03 4.05E-01
153 singlet -65.162300 8.21 66211 151.034 3.36E-02 1.77E-01 -3.67E-01 -1.80E-02 4.08E-01
154 singlet -65.161559 8.23 66374 150.664 1.74E-02 1.45E-01 -1.30E-01 -2.20E-01 2.94E-01
155 singlet -65.161015 8.24 66493 150.393 3.05E-02 2.41E-01 -2.88E-01 -9.74E-02 3.88E-01
156 singlet -65.160713 8.25 66559 150.243 2.43E-02 -3.02E-01 5.92E-02 -1.59E-01 3.47E-01
157 singlet -65.160367 8.26 66635 150.072 4.41E-03 -1.57E-02 -1.46E-01 1.10E-02 1.47E-01
158 singlet -65.160094 8.27 66695 149.938 5.36E-03 6.29E-02 -1.17E-01 9.39E-02 1.62E-01
159 singlet -65.159641 8.28 66795 149.714 4.03E-02 1.04E-01 -3.80E-01 -2.08E-01 4.46E-01
160 singlet -65.159158 8.29 66901 149.477 6.26E-02 -5.97E-02 5.51E-01 3.16E-02 5.55E-01
161 singlet -65.158788 8.30 66982 149.296 6.07E-03 2.31E-02 2.12E-02 -1.69E-01 1.72E-01
162 singlet -65.158678 8.31 67006 149.242 1.35E-02 -2.20E-01 4.65E-02 1.26E-01 2.58E-01
163 singlet -65.158084 8.32 67136 148.952 1.32E-02 1.61E-01 1.40E-01 -1.38E-01 2.54E-01
164 singlet -65.157780 8.33 67203 148.804 6.96E-03 -1.54E-01 1.86E-02 -9.99E-02 1.84E-01
165 singlet -65.157538 8.34 67256 148.687 2.32E-03 5.72E-02 -7.05E-02 5.59E-02 1.06E-01
166 singlet -65.157307 8.34 67307 148.575 2.47E-02 2.30E-02 3.08E-01 1.60E-01 3.47E-01
167 singlet -65.157179 8.35 67335 148.513 7.86E-03 1.92E-01 -3.46E-02 1.28E-02 1.96E-01
168 singlet -65.156354 8.37 67516 148.114 2.67E-02 -1.63E-01 -6.93E-02 3.14E-01 3.61E-01
169 singlet -65.155844 8.38 67628 147.869 3.89E-02 4.20E-01 -1.06E-01 -4.19E-02 4.35E-01
170 singlet -65.155478 8.39 67708 147.694 2.17E-02 -2.49E-01 1.09E-01 -1.77E-01 3.25E-01
171 singlet -65.155050 8.41 67802 147.489 2.21E-03 9.30E-02 -1.49E-02 4.35E-02 1.03E-01
172 singlet -65.154668 8.42 67886 147.307 6.59E-03 -1.41E-01 1.07E-01 1.89E-02 1.78E-01
173 singlet -65.154386 8.42 67948 147.173 6.02E-03 -3.86E-03 9.07E-02 1.44E-01 1.70E-01
174 singlet -65.154174 8.43 67995 147.072 1.27E-02 1.31E-01 -7.55E-02 1.97E-01 2.48E-01
175 singlet -65.153584 8.45 68124 146.793 2.32E-03 -2.79E-02 -9.88E-02 -2.58E-02 1.05E-01
176 singlet -65.153559 8.45 68129 146.781 5.33E-03 -1.94E-02 1.31E-01 -9.07E-02 1.60E-01
177 singlet -65.152757 8.47 68305 146.403 1.98E-03 3.20E-02 9.24E-02 1.70E-04 9.78E-02
178 singlet -65.152691 8.47 68320 146.371 2.09E-02 -2.61E-01 1.21E-01 -1.34E-01 3.17E-01
179 singlet -65.152118 8.49 68446 146.103 2.18E-03 -1.71E-02 1.06E-02 1.00E-01 1.02E-01
180 singlet -65.151641 8.50 68550 145.879 1.29E-02 1.20E-01 -1.82E-01 1.18E-01 2.48E-01
181 singlet -65.151520 8.50 68577 145.823 2.06E-03 -4.24E-02 1.71E-02 -8.83E-02 9.94E-02
182 singlet -65.151435 8.50 68596 145.783 2.29E-02 -1.31E-02 -3.28E-01 4.39E-02 3.31E-01
183 singlet -65.151256 8.51 68635 145.700 1.98E-02 5.63E-02 -2.83E-01 -1.06E-01 3.08E-01
184 singlet -65.151164 8.51 68655 145.657 1.56E-02 -2.04E-01 -1.76E-01 -4.74E-02 2.73E-01
185 singlet -65.150379 8.53 68827 145.293 2.78E-03 4.30E-02 -4.38E-02 -9.77E-02 1.15E-01
186 singlet -65.150247 8.54 68856 145.232 4.34E-03 -8.53E-02 -1.15E-01 9.25E-03 1.44E-01
187 singlet -65.150021 8.54 68906 145.127 8.82E-03 1.27E-01 -1.43E-01 -7.32E-02 2.05E-01
188 singlet -65.149712 8.55 68974 144.984 6.49E-03 -7.68E-03 1.35E-01 -1.11E-01 1.76E-01
189 singlet -65.149410 8.56 69040 144.845 1.72E-02 -2.79E-01 -6.23E-02 -1.72E-02 2.87E-01
190 singlet -65.149317 8.56 69060 144.802 6.05E-03 -7.63E-02 -3.97E-02 1.46E-01 1.69E-01
191 singlet -65.148848 8.58 69163 144.587 6.88E-03 1.23E-02 -5.25E-02 1.72E-01 1.80E-01
192 singlet -65.148776 8.58 69179 144.554 1.97E-02 -5.56E-02 -2.96E-01 -5.48E-02 3.06E-01
193 singlet -65.148701 8.58 69196 144.519 1.04E-02 1.92E-01 -6.68E-03 -1.12E-01 2.23E-01
194 singlet -65.148112 8.60 69325 144.250 8.97E-03 1.38E-01 -1.42E-01 -5.61E-02 2.06E-01
195 singlet -65.147881 8.60 69376 144.144 5.81E-03 -9.22E-02 -1.10E-02 1.37E-01 1.66E-01
196 singlet -65.147386 8.61 69484 143.919 1.37E-03 1.15E-02 7.26E-02 3.31E-02 8.06E-02
197 singlet -65.146908 8.63 69589 143.702 5.28E-03 -4.58E-02 1.43E-01 4.67E-02 1.58E-01
198 singlet -65.146818 8.63 69609 143.661 2.83E-03 -2.68E-03 -7.08E-02 -9.16E-02 1.15E-01
199 singlet -65.146687 8.63 69638 143.602 6.80E-03 1.22E-01 -1.20E-01 -4.94E-02 1.79E-01
200 singlet -65.146131 8.65 69760 143.351 2.32E-03 -8.30E-02 9.20E-03 6.31E-02 1.04E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.75Osc. strength : 2.06E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 93a -2.2970 20.99
90a -7.2218 94a -2.0930 7.42
90a -7.2218 95a -1.6936 11.92
90a -7.2218 96a -1.6150 17.12
91a -7.2054 93a -2.2970 32.83
91a -7.2054 95a -1.6936 8.41

2 singlet∆E (eV): 3.76Osc. strength : 1.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 93a -2.2970 31.62
90a -7.2218 95a -1.6936 7.87
91a -7.2054 93a -2.2970 20.11
91a -7.2054 94a -2.0930 10.44
91a -7.2054 95a -1.6936 1.15
91a -7.2054 96a -1.6150 27.07

3 singlet∆E (eV): 4.06Osc. strength : 2.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 94a -2.0930 9.55
92a -7.1120 93a -2.2970 83.41
92a -7.1120 95a -1.6936 2.57

4 singlet∆E (eV): 4.16Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 93a -2.2970 23.37
89a -7.3317 95a -1.6936 4.46
92a -7.1120 94a -2.0930 66.31
92a -7.1120 96a -1.6150 1.88

5 singlet∆E (eV): 4.19Osc. strength : 4.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 93a -2.2970 11.38
90a -7.2218 94a -2.0930 25.34
90a -7.2218 95a -1.6936 32.84
90a -7.2218 96a -1.6150 6.95
91a -7.2054 93a -2.2970 2.91
91a -7.2054 94a -2.0930 8.67
91a -7.2054 95a -1.6936 8.04
91a -7.2054 96a -1.6150 2.32

6 singlet∆E (eV): 4.22Osc. strength : 2.92E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 93a -2.2970 1.37
90a -7.2218 94a -2.0930 7.83
90a -7.2218 95a -1.6936 3.13
90a -7.2218 96a -1.6150 6.83
91a -7.2054 93a -2.2970 7.76
91a -7.2054 94a -2.0930 29.65
91a -7.2054 95a -1.6936 17.65
91a -7.2054 96a -1.6150 24.86

7 singlet∆E (eV): 4.38Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 93a -2.2970 62.54
89a -7.3317 94a -2.0930 3.6
89a -7.3317 95a -1.6936 1.86
92a -7.1120 93a -2.2970 1.34
92a -7.1120 94a -2.0930 27.47

8 singlet∆E (eV): 4.43Osc. strength : 7.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 93a -2.2970 3.23
89a -7.3317 94a -2.0930 78.6
92a -7.1120 93a -2.2970 10.55
92a -7.1120 94a -2.0930 1.67
92a -7.1120 95a -1.6936 2.37

9 singlet∆E (eV): 4.55Osc. strength : 1.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 93a -2.2970 9.47
90a -7.2218 94a -2.0930 8.99
90a -7.2218 95a -1.6936 1.14
90a -7.2218 96a -1.6150 1.33
91a -7.2054 93a -2.2970 28.13
91a -7.2054 94a -2.0930 41.03
91a -7.2054 95a -1.6936 2.79
91a -7.2054 96a -1.6150 6.68

10 singlet∆E (eV): 4.57Osc. strength : 4.37E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 93a -2.2970 23.24
90a -7.2218 94a -2.0930 49.17
90a -7.2218 95a -1.6936 6.48
90a -7.2218 96a -1.6150 1.96
91a -7.2054 93a -2.2970 6.89
91a -7.2054 94a -2.0930 9.26
91a -7.2054 95a -1.6936 1.78

11 singlet∆E (eV): 4.79Osc. strength : 5.84E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5840 93a -2.2970 1.01
89a -7.3317 94a -2.0930 5.2
92a -7.1120 95a -1.6936 85.66
92a -7.1120 96a -1.6150 2.15

12 singlet∆E (eV): 4.98Osc. strength : 6.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 95a -1.6936 22.13
92a -7.1120 95a -1.6936 2.22
92a -7.1120 96a -1.6150 73.13

13 singlet∆E (eV): 5.08Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 95a -1.6936 13.69
90a -7.2218 96a -1.6150 6.94
91a -7.2054 95a -1.6936 54.29
91a -7.2054 96a -1.6150 22.29

14 singlet∆E (eV): 5.10Osc. strength : 3.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 93a -2.2970 5.55
89a -7.3317 95a -1.6936 63.3
89a -7.3317 96a -1.6150 2.99
92a -7.1120 94a -2.0930 1.43
92a -7.1120 96a -1.6150 16.92

15 singlet∆E (eV): 5.12Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 96a -1.6150 7.06
90a -7.2218 95a -1.6936 19.43
90a -7.2218 96a -1.6150 52.6
91a -7.2054 95a -1.6936 3.77
91a -7.2054 96a -1.6150 14.12

16 singlet∆E (eV): 5.13Osc. strength : 3.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5840 93a -2.2970 1.39
89a -7.3317 95a -1.6936 2.49
89a -7.3317 96a -1.6150 81.51
90a -7.2218 95a -1.6936 1.22
90a -7.2218 96a -1.6150 4.11
91a -7.2054 95a -1.6936 1.29
92a -7.1120 95a -1.6936 2.05

17 singlet∆E (eV): 5.48Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 5.43
82a -9.5669 94a -2.0930 7.49
82a -9.5669 95a -1.6936 2.61
84a -9.3582 93a -2.2970 2.66
85a -9.1903 93a -2.2970 12.24
85a -9.1903 94a -2.0930 11.54
85a -9.1903 95a -1.6936 2.91
86a -9.1399 93a -2.2970 2.92
86a -9.1399 94a -2.0930 6.75
88a -8.5840 93a -2.2970 37.07

18 singlet∆E (eV): 5.52Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 2.29
82a -9.5669 94a -2.0930 2.3
82a -9.5669 95a -1.6936 1.01
83a -9.4225 93a -2.2970 1.87
83a -9.4225 94a -2.0930 2.41
84a -9.3582 93a -2.2970 11.32
84a -9.3582 94a -2.0930 28.07
84a -9.3582 95a -1.6936 3.47
84a -9.3582 96a -1.6150 2.85
85a -9.1903 93a -2.2970 5.58

19 singlet∆E (eV): 5.55Osc. strength : 2.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 2.2
82a -9.5669 94a -2.0930 2.31
82a -9.5669 95a -1.6936 1.02
83a -9.4225 94a -2.0930 1.51
84a -9.3582 93a -2.2970 10.24
84a -9.3582 94a -2.0930 8.47
84a -9.3582 95a -1.6936 3.87
84a -9.3582 96a -1.6150 1.39
85a -9.1903 93a -2.2970 3.26
85a -9.1903 94a -2.0930 4.65

20 singlet∆E (eV): 5.60Osc. strength : 5.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 93a -2.2970 81.11
88a -8.5840 93a -2.2970 1.43
88a -8.5840 94a -2.0930 10.48

21 singlet∆E (eV): 5.76Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5214 96a -1.6150 1.04
87a -8.7059 93a -2.2970 6.27
87a -8.7059 95a -1.6936 2.13
88a -8.5840 94a -2.0930 79.38
88a -8.5840 96a -1.6150 1.34

22 singlet∆E (eV): 5.83Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 94a -2.0930 16.96
88a -8.5840 95a -1.6936 2.39
89a -7.3317 98a -0.2094 8.71
89a -7.3317 99a 0.0579 1.61
92a -7.1120 97a -0.4496 63.35
92a -7.1120 100a 0.1034 1.65

23 singlet∆E (eV): 5.84Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 94a -2.0930 59.78
87a -8.7059 96a -1.6150 2.9
88a -8.5840 95a -1.6936 7.82
89a -7.3317 98a -0.2094 2.27
92a -7.1120 97a -0.4496 18.25

24 singlet∆E (eV): 5.90Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 97a -0.4496 3.27
90a -7.2218 98a -0.2094 9.07
90a -7.2218 99a 0.0579 1.96
90a -7.2218 100a 0.1034 1.15
91a -7.2054 97a -0.4496 52.27
91a -7.2054 98a -0.2094 16.73
91a -7.2054 99a 0.0579 1.29
91a -7.2054 100a 0.1034 7.64
91a -7.2054 103a 0.5296 1.52

25 singlet∆E (eV): 5.91Osc. strength : 7.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 97a -0.4496 52.7
90a -7.2218 98a -0.2094 10.38
90a -7.2218 99a 0.0579 8.89
90a -7.2218 100a 0.1034 2.08
90a -7.2218 101a 0.3893 2.07
91a -7.2054 97a -0.4496 3.87
91a -7.2054 98a -0.2094 8.76
91a -7.2054 99a 0.0579 3.84
92a -7.1120 98a -0.2094 1.51

26 singlet∆E (eV): 5.94Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 97a -0.4496 46.54
89a -7.3317 100a 0.1034 2.13
92a -7.1120 98a -0.2094 39.36
92a -7.1120 99a 0.0579 4.39

27 singlet∆E (eV): 6.00Osc. strength : 9.04E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 94a -2.0930 1.22
82a -9.5669 95a -1.6936 1.12
84a -9.3582 94a -2.0930 10.38
84a -9.3582 96a -1.6150 2.01
85a -9.1903 94a -2.0930 3.7
85a -9.1903 95a -1.6936 1.19
86a -9.1399 93a -2.2970 68.16
86a -9.1399 94a -2.0930 3.42
87a -8.7059 95a -1.6936 1.51
88a -8.5840 96a -1.6150 1.27

28 singlet∆E (eV): 6.03Osc. strength : 6.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 94a -2.0930 1.49
82a -9.5669 95a -1.6936 1.33
85a -9.1903 93a -2.2970 65.77
85a -9.1903 94a -2.0930 18.68
86a -9.1399 93a -2.2970 5.51
86a -9.1399 95a -1.6936 1.01

29 singlet∆E (eV): 6.12Osc. strength : 4.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 93a -2.2970 1.86
84a -9.3582 93a -2.2970 54.42
84a -9.3582 94a -2.0930 3.96
84a -9.3582 96a -1.6150 3.46
86a -9.1399 93a -2.2970 1.28
86a -9.1399 94a -2.0930 23.04
86a -9.1399 96a -1.6150 1.19
87a -8.7059 95a -1.6936 1.72
88a -8.5840 96a -1.6150 2.14

30 singlet∆E (eV): 6.23Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 93a -2.2970 1.1
85a -9.1903 93a -2.2970 1.7
87a -8.7059 93a -2.2970 1.44
87a -8.7059 94a -2.0930 2.1
87a -8.7059 95a -1.6936 10.36
88a -8.5840 94a -2.0930 1.48
88a -8.5840 95a -1.6936 31.12
88a -8.5840 96a -1.6150 37

31 singlet∆E (eV): 6.24Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 94a -2.0930 1.3
84a -9.3582 95a -1.6936 1.1
85a -9.1903 93a -2.2970 1.63
85a -9.1903 94a -2.0930 9.38
86a -9.1399 93a -2.2970 4.86
86a -9.1399 94a -2.0930 29.89
87a -8.7059 94a -2.0930 2.48
87a -8.7059 95a -1.6936 4.85
88a -8.5840 95a -1.6936 19
88a -8.5840 96a -1.6150 16.13

32 singlet∆E (eV): 6.28Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 93a -2.2970 58.95
83a -9.4225 94a -2.0930 1.67
84a -9.3582 94a -2.0930 3.57
84a -9.3582 96a -1.6150 1.62
85a -9.1903 94a -2.0930 5.99
86a -9.1399 94a -2.0930 6.07
87a -8.7059 95a -1.6936 1.98
87a -8.7059 96a -1.6150 2.72
88a -8.5840 95a -1.6936 10.97

33 singlet∆E (eV): 6.30Osc. strength : 5.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 93a -2.2970 24.65
83a -9.4225 94a -2.0930 1.78
84a -9.3582 93a -2.2970 13.22
84a -9.3582 94a -2.0930 1.14
85a -9.1903 94a -2.0930 3.56
86a -9.1399 94a -2.0930 11.14
87a -8.7059 95a -1.6936 6.58
87a -8.7059 96a -1.6150 5.29
88a -8.5840 95a -1.6936 17.57
88a -8.5840 96a -1.6150 5.69

34 singlet∆E (eV): 6.33Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 5.51
82a -9.5669 94a -2.0930 1.18
82a -9.5669 95a -1.6936 1.58
85a -9.1903 94a -2.0930 5.51
85a -9.1903 95a -1.6936 5.23
85a -9.1903 96a -1.6150 1.27
86a -9.1399 95a -1.6936 2.55
87a -8.7059 95a -1.6936 46.92
88a -8.5840 96a -1.6150 23.24

35 singlet∆E (eV): 6.34Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 94a -2.0930 4.21
82a -9.5669 95a -1.6936 8.59
82a -9.5669 96a -1.6150 2.39
83a -9.4225 93a -2.2970 1.38
84a -9.3582 95a -1.6936 2.73
85a -9.1903 94a -2.0930 20.83
85a -9.1903 95a -1.6936 19.1
85a -9.1903 96a -1.6150 3.32
86a -9.1399 94a -2.0930 4.56
86a -9.1399 95a -1.6936 5.41

36 singlet∆E (eV): 6.34Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 97a -0.4496 26.26
89a -7.3317 98a -0.2094 8.51
89a -7.3317 99a 0.0579 1.53
89a -7.3317 103a 0.5296 1.3
92a -7.1120 97a -0.4496 4.69
92a -7.1120 98a -0.2094 38.99
92a -7.1120 99a 0.0579 8.86
92a -7.1120 100a 0.1034 1.95
92a -7.1120 103a 0.5296 1.68

37 singlet∆E (eV): 6.39Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 40.57
85a -9.1903 93a -2.2970 2.28
85a -9.1903 94a -2.0930 5.26
87a -8.7059 95a -1.6936 1.88
87a -8.7059 96a -1.6150 1.81
89a -7.3317 97a -0.4496 5.55
89a -7.3317 98a -0.2094 8.76
89a -7.3317 99a 0.0579 3.07
89a -7.3317 102a 0.4437 1.06
92a -7.1120 97a -0.4496 3.32

38 singlet∆E (eV): 6.39Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 18.28
84a -9.3582 94a -2.0930 2.19
85a -9.1903 94a -2.0930 2.27
87a -8.7059 95a -1.6936 1.48
87a -8.7059 96a -1.6150 12.57
89a -7.3317 97a -0.4496 6.98
89a -7.3317 98a -0.2094 9.73
89a -7.3317 99a 0.0579 3.91
89a -7.3317 102a 0.4437 1.25
90a -7.2218 97a -0.4496 2.41

39 singlet∆E (eV): 6.40Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 13.32
83a -9.4225 94a -2.0930 1.19
84a -9.3582 93a -2.2970 2.98
84a -9.3582 94a -2.0930 3.73
86a -9.1399 94a -2.0930 2.88
87a -8.7059 94a -2.0930 1.33
87a -8.7059 95a -1.6936 1.88
87a -8.7059 96a -1.6150 50.01
88a -8.5840 93a -2.2970 1.14
89a -7.3317 97a -0.4496 1.04

40 singlet∆E (eV): 6.42Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 96a -1.6150 4.51
90a -7.2218 97a -0.4496 5.25
90a -7.2218 98a -0.2094 10.76
91a -7.2054 97a -0.4496 30.41
91a -7.2054 98a -0.2094 36.69
91a -7.2054 100a 0.1034 2.78
91a -7.2054 103a 0.5296 3.69

41 singlet∆E (eV): 6.44Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 1.15
84a -9.3582 94a -2.0930 13.56
84a -9.3582 95a -1.6936 4.76
84a -9.3582 96a -1.6150 8.38
86a -9.1399 95a -1.6936 3.18
86a -9.1399 96a -1.6150 2.53
90a -7.2218 97a -0.4496 20
90a -7.2218 98a -0.2094 15.66
90a -7.2218 99a 0.0579 6.55
90a -7.2218 100a 0.1034 1.18

42 singlet∆E (eV): 6.45Osc. strength : 5.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 2.36
83a -9.4225 95a -1.6936 1.12
83a -9.4225 96a -1.6150 1.27
84a -9.3582 94a -2.0930 17.83
84a -9.3582 95a -1.6936 7.63
84a -9.3582 96a -1.6150 14.6
86a -9.1399 95a -1.6936 4.78
86a -9.1399 96a -1.6150 4.69
87a -8.7059 96a -1.6150 5.98
90a -7.2218 97a -0.4496 9.68

43 singlet∆E (eV): 6.46Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 96a -1.6150 1.01
89a -7.3317 97a -0.4496 7.97
89a -7.3317 98a -0.2094 7.64
89a -7.3317 100a 0.1034 5.13
89a -7.3317 101a 0.3893 5.35
92a -7.1120 97a -0.4496 1.09
92a -7.1120 98a -0.2094 1.03
92a -7.1120 99a 0.0579 54.9
92a -7.1120 100a 0.1034 6.81
92a -7.1120 103a 0.5296 1.88

44 singlet∆E (eV): 6.50Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 94a -2.0930 2.99
83a -9.4225 93a -2.2970 4.55
83a -9.4225 94a -2.0930 79.72
84a -9.3582 94a -2.0930 1.06
84a -9.3582 95a -1.6936 1.19
84a -9.3582 96a -1.6150 1.48
87a -8.7059 96a -1.6150 1.24

45 singlet∆E (eV): 6.55Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 98a -0.2094 33.13
89a -7.3317 99a 0.0579 11.49
90a -7.2218 98a -0.2094 4.19
90a -7.2218 99a 0.0579 4.68
90a -7.2218 101a 0.3893 2.46
91a -7.2054 98a -0.2094 1.75
91a -7.2054 99a 0.0579 3.99
92a -7.1120 100a 0.1034 22.57
92a -7.1120 101a 0.3893 6

46 singlet∆E (eV): 6.55Osc. strength : 6.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 94a -2.0930 2.5
89a -7.3317 98a -0.2094 6.43
89a -7.3317 99a 0.0579 3.03
90a -7.2218 98a -0.2094 21.56
90a -7.2218 99a 0.0579 27.23
90a -7.2218 101a 0.3893 5.17
90a -7.2218 104a 0.6154 1.18
91a -7.2054 98a -0.2094 5.06
91a -7.2054 99a 0.0579 7.72
91a -7.2054 101a 0.3893 1.49

47 singlet∆E (eV): 6.58Osc. strength : 4.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 94a -2.0930 1.72
87a -8.7059 96a -1.6150 1.04
90a -7.2218 98a -0.2094 5.06
90a -7.2218 99a 0.0579 8.51
90a -7.2218 100a 0.1034 4.31
90a -7.2218 101a 0.3893 1.22
90a -7.2218 104a 0.6154 1.39
91a -7.2054 97a -0.4496 1.27
91a -7.2054 98a -0.2094 8.45
91a -7.2054 99a 0.0579 20.34

48 singlet∆E (eV): 6.58Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 93a -2.2970 2.06
82a -9.5669 94a -2.0930 66.31
82a -9.5669 95a -1.6936 1.94
83a -9.4225 94a -2.0930 2.89
84a -9.3582 95a -1.6936 1.11
85a -9.1903 94a -2.0930 1.55
85a -9.1903 95a -1.6936 7.49
85a -9.1903 96a -1.6150 2.14
86a -9.1399 95a -1.6936 2.02
86a -9.1399 96a -1.6150 1.74

49 singlet∆E (eV): 6.67Osc. strength : 7.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 98a -0.2094 3.16
89a -7.3317 99a 0.0579 20.21
89a -7.3317 100a 0.1034 1.78
89a -7.3317 102a 0.4437 3.18
89a -7.3317 104a 0.6154 2.48
89a -7.3317 106a 0.7409 4.1
92a -7.1120 99a 0.0579 1.61
92a -7.1120 100a 0.1034 15.91
92a -7.1120 101a 0.3893 17.34
92a -7.1120 102a 0.4437 6.78

50 singlet∆E (eV): 6.69Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 99a 0.0579 1.67
89a -7.3317 100a 0.1034 3.9
89a -7.3317 103a 0.5296 1.24
89a -7.3317 105a 0.6985 3.23
90a -7.2218 98a -0.2094 2.04
90a -7.2218 100a 0.1034 3.38
90a -7.2218 101a 0.3893 1.17
90a -7.2218 102a 0.4437 2.43
90a -7.2218 104a 0.6154 3.48
90a -7.2218 105a 0.6985 16.39

51 singlet∆E (eV): 6.69Osc. strength : 4.72E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 100a 0.1034 1.38
90a -7.2218 104a 0.6154 1.7
90a -7.2218 105a 0.6985 3.15
90a -7.2218 106a 0.7409 11.67
91a -7.2054 98a -0.2094 1.24
91a -7.2054 100a 0.1034 5.86
91a -7.2054 104a 0.6154 2.3
91a -7.2054 105a 0.6985 33.07
91a -7.2054 106a 0.7409 17.17
91a -7.2054 108a 0.8133 9.6

52 singlet∆E (eV): 6.70Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 100a 0.1034 12.57
89a -7.3317 102a 0.4437 2.78
89a -7.3317 103a 0.5296 2.6
89a -7.3317 105a 0.6985 8.51
90a -7.2218 100a 0.1034 1.44
90a -7.2218 105a 0.6985 9.55
90a -7.2218 106a 0.7409 5.76
90a -7.2218 108a 0.8133 2.8
91a -7.2054 104a 0.6154 1.35
91a -7.2054 106a 0.7409 8.24

53 singlet∆E (eV): 6.75Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 98a -0.2094 1.18
89a -7.3317 99a 0.0579 8.13
89a -7.3317 104a 0.6154 1.64
89a -7.3317 105a 0.6985 1.87
89a -7.3317 106a 0.7409 8.52
90a -7.2218 99a 0.0579 1.53
90a -7.2218 100a 0.1034 3.21
91a -7.2054 98a -0.2094 1.15
91a -7.2054 99a 0.0579 8.31
91a -7.2054 100a 0.1034 5.84

54 singlet∆E (eV): 6.77Osc. strength : 7.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 99a 0.0579 3.56
89a -7.3317 106a 0.7409 3.94
90a -7.2218 99a 0.0579 9.2
90a -7.2218 102a 0.4437 2.15
91a -7.2054 99a 0.0579 22.98
91a -7.2054 100a 0.1034 21.05
91a -7.2054 101a 0.3893 2.13
91a -7.2054 103a 0.5296 3.63
91a -7.2054 108a 0.8133 3.81
92a -7.1120 100a 0.1034 5.86

55 singlet∆E (eV): 6.78Osc. strength : 9.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3582 95a -1.6936 1.08
84a -9.3582 96a -1.6150 5.77
85a -9.1903 95a -1.6936 9.99
86a -9.1399 95a -1.6936 36.96
86a -9.1399 96a -1.6150 2.48
89a -7.3317 100a 0.1034 1.67
90a -7.2218 100a 0.1034 16.88
90a -7.2218 102a 0.4437 4.64
90a -7.2218 106a 0.7409 1.16
90a -7.2218 108a 0.8133 1.51

56 singlet∆E (eV): 6.79Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3582 96a -1.6150 3.76
85a -9.1903 95a -1.6936 9.55
86a -9.1399 95a -1.6936 23.49
86a -9.1399 96a -1.6150 1.52
89a -7.3317 105a 0.6985 1.24
90a -7.2218 100a 0.1034 23.53
90a -7.2218 102a 0.4437 7.07
90a -7.2218 106a 0.7409 1.75
90a -7.2218 108a 0.8133 2.16
91a -7.2054 99a 0.0579 2.02

57 singlet∆E (eV): 6.81Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 100a 0.1034 20.73
89a -7.3317 101a 0.3893 1.65
89a -7.3317 105a 0.6985 6.79
89a -7.3317 106a 0.7409 3.38
89a -7.3317 108a 0.8133 5.34
90a -7.2218 99a 0.0579 1.9
90a -7.2218 100a 0.1034 6.84
90a -7.2218 102a 0.4437 2.02
90a -7.2218 106a 0.7409 1.09
91a -7.2054 100a 0.1034 2.33

58 singlet∆E (eV): 6.83Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3582 95a -1.6936 3.11
84a -9.3582 96a -1.6150 2.64
85a -9.1903 95a -1.6936 18.98
85a -9.1903 96a -1.6150 41.97
86a -9.1399 96a -1.6150 27.3

59 singlet∆E (eV): 6.86Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3582 95a -1.6936 13.05
85a -9.1903 96a -1.6150 28.14
86a -9.1399 95a -1.6936 8.32
86a -9.1399 96a -1.6150 45.64

60 singlet∆E (eV): 6.90Osc. strength : 1.43E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 98a -0.2094 3.74
89a -7.3317 100a 0.1034 1.34
89a -7.3317 102a 0.4437 3.43
89a -7.3317 103a 0.5296 1.61
89a -7.3317 106a 0.7409 9.33
89a -7.3317 109a 1.0235 1.38
92a -7.1120 100a 0.1034 1.89
92a -7.1120 102a 0.4437 13.31
92a -7.1120 103a 0.5296 38.6
92a -7.1120 105a 0.6985 12.64

61 singlet∆E (eV): 6.95Osc. strength : 1.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 99a 0.0579 14.77
89a -7.3317 100a 0.1034 11.48
89a -7.3317 101a 0.3893 5.61
89a -7.3317 102a 0.4437 1.09
89a -7.3317 103a 0.5296 5.52
89a -7.3317 105a 0.6985 1.96
89a -7.3317 108a 0.8133 1.33
92a -7.1120 99a 0.0579 3.3
92a -7.1120 101a 0.3893 23.26
92a -7.1120 102a 0.4437 12.54

62 singlet∆E (eV): 6.97Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 100a 0.1034 1.16
89a -7.3317 102a 0.4437 1.86
89a -7.3317 103a 0.5296 1.24
90a -7.2218 99a 0.0579 2.73
90a -7.2218 101a 0.3893 2.64
90a -7.2218 103a 0.5296 6.28
90a -7.2218 104a 0.6154 1.13
91a -7.2054 98a -0.2094 1.08
91a -7.2054 99a 0.0579 7.92
91a -7.2054 100a 0.1034 2.79

63 singlet∆E (eV): 6.97Osc. strength : 6.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 99a 0.0579 2.06
89a -7.3317 100a 0.1034 3.06
90a -7.2218 98a -0.2094 1.77
90a -7.2218 99a 0.0579 1.22
90a -7.2218 100a 0.1034 14.79
90a -7.2218 101a 0.3893 1.87
90a -7.2218 102a 0.4437 29.37
90a -7.2218 103a 0.5296 8.39
90a -7.2218 105a 0.6985 1.21
90a -7.2218 107a 0.7940 1.1

64 singlet∆E (eV): 6.98Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 95a -1.6936 2.54
83a -9.4225 96a -1.6150 2.41
84a -9.3582 95a -1.6936 41.4
84a -9.3582 96a -1.6150 29.04
85a -9.1903 95a -1.6936 7.28
85a -9.1903 96a -1.6150 11.05
86a -9.1399 96a -1.6150 3.5

65 singlet∆E (eV): 6.99Osc. strength : 5.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 99a 0.0579 14.23
89a -7.3317 100a 0.1034 12.13
89a -7.3317 103a 0.5296 2.14
90a -7.2218 100a 0.1034 2.23
90a -7.2218 101a 0.3893 1.21
90a -7.2218 102a 0.4437 4.04
90a -7.2218 103a 0.5296 2.91
91a -7.2054 101a 0.3893 1.03
91a -7.2054 103a 0.5296 1.66
92a -7.1120 101a 0.3893 30.54

66 singlet∆E (eV): 7.03Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.3117 93a -2.2970 1.59
82a -9.5669 95a -1.6936 2.14
83a -9.4225 95a -1.6936 74.5
83a -9.4225 96a -1.6150 10.87
84a -9.3582 95a -1.6936 1.88
84a -9.3582 96a -1.6150 5.51

67 singlet∆E (eV): 7.08Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.3117 93a -2.2970 1.35
89a -7.3317 100a 0.1034 10.49
89a -7.3317 101a 0.3893 7.4
89a -7.3317 102a 0.4437 11.39
89a -7.3317 104a 0.6154 2.34
89a -7.3317 107a 0.7940 3.35
89a -7.3317 110a 1.1871 1.03
92a -7.1120 99a 0.0579 1.03
92a -7.1120 102a 0.4437 11.79
92a -7.1120 103a 0.5296 1.61

68 singlet∆E (eV): 7.08Osc. strength : 8.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.3117 93a -2.2970 4.13
82a -9.5669 95a -1.6936 4.98
90a -7.2218 99a 0.0579 4.2
90a -7.2218 101a 0.3893 1.83
90a -7.2218 102a 0.4437 1.67
90a -7.2218 103a 0.5296 1.55
91a -7.2054 99a 0.0579 3.97
91a -7.2054 100a 0.1034 1.12
91a -7.2054 101a 0.3893 40.14
91a -7.2054 102a 0.4437 5.78

69 singlet∆E (eV): 7.08Osc. strength : 9.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.3117 93a -2.2970 16.78
81a -10.3117 95a -1.6936 1.5
82a -9.5669 93a -2.2970 1.73
82a -9.5669 95a -1.6936 43.9
84a -9.3582 95a -1.6936 3.3
84a -9.3582 96a -1.6150 3.5
85a -9.1903 95a -1.6936 5.34
85a -9.1903 96a -1.6150 3.96
86a -9.1399 95a -1.6936 1.52
86a -9.1399 96a -1.6150 1.32

70 singlet∆E (eV): 7.10Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.3117 93a -2.2970 1.62
89a -7.3317 101a 0.3893 2.41
89a -7.3317 102a 0.4437 1.37
89a -7.3317 103a 0.5296 1.59
90a -7.2218 99a 0.0579 9.28
90a -7.2218 101a 0.3893 49.08
90a -7.2218 102a 0.4437 1.46
90a -7.2218 103a 0.5296 8.12
90a -7.2218 107a 0.7940 3.08
90a -7.2218 108a 0.8133 2.92

71 singlet∆E (eV): 7.11Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4535 93a -2.2970 2.08
81a -10.3117 93a -2.2970 58.52
81a -10.3117 94a -2.0930 2.09
82a -9.5669 95a -1.6936 14.42
83a -9.4225 95a -1.6936 2.35
83a -9.4225 96a -1.6150 1.07
84a -9.3582 95a -1.6936 1.43
84a -9.3582 96a -1.6150 2.03
85a -9.1903 95a -1.6936 1.69
85a -9.1903 96a -1.6150 1.29

72 singlet∆E (eV): 7.11Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.3117 93a -2.2970 1.97
89a -7.3317 99a 0.0579 1.35
89a -7.3317 100a 0.1034 2.43
89a -7.3317 101a 0.3893 32.29
89a -7.3317 102a 0.4437 9.55
89a -7.3317 103a 0.5296 4.99
89a -7.3317 104a 0.6154 1.34
89a -7.3317 107a 0.7940 3.19
90a -7.2218 101a 0.3893 3.55
90a -7.2218 102a 0.4437 1.01

73 singlet∆E (eV): 7.13Osc. strength : 8.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 101a 0.3893 2.89
90a -7.2218 100a 0.1034 3.52
90a -7.2218 102a 0.4437 6.73
90a -7.2218 104a 0.6154 1.56
91a -7.2054 100a 0.1034 9.32
91a -7.2054 101a 0.3893 2.1
91a -7.2054 102a 0.4437 34.62
91a -7.2054 103a 0.5296 3.07
91a -7.2054 104a 0.6154 8.72
91a -7.2054 105a 0.6985 2.46

74 singlet∆E (eV): 7.15Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 96a -1.6150 2.35
88a -8.5840 97a -0.4496 1.2
89a -7.3317 102a 0.4437 1.41
89a -7.3317 103a 0.5296 21.65
89a -7.3317 104a 0.6154 3.41
89a -7.3317 108a 0.8133 1.34
89a -7.3317 109a 1.0235 1.45
91a -7.2054 102a 0.4437 1.32
92a -7.1120 102a 0.4437 3.18
92a -7.1120 103a 0.5296 8.26

75 singlet∆E (eV): 7.15Osc. strength : 4.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 95a -1.6936 14.53
83a -9.4225 96a -1.6150 71.71
84a -9.3582 96a -1.6150 3.17
92a -7.1120 107a 0.7940 1.95

76 singlet∆E (eV): 7.18Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 96a -1.6150 1.56
89a -7.3317 102a 0.4437 12.66
89a -7.3317 103a 0.5296 3.98
90a -7.2218 100a 0.1034 3.8
90a -7.2218 102a 0.4437 9.94
90a -7.2218 103a 0.5296 18.3
90a -7.2218 104a 0.6154 1.04
90a -7.2218 105a 0.6985 2.22
90a -7.2218 107a 0.7940 2.33
90a -7.2218 108a 0.8133 5.3

77 singlet∆E (eV): 7.19Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 101a 0.3893 8.77
89a -7.3317 102a 0.4437 21.72
89a -7.3317 103a 0.5296 2.19
89a -7.3317 104a 0.6154 1.07
89a -7.3317 107a 0.7940 2
90a -7.2218 100a 0.1034 1.97
90a -7.2218 101a 0.3893 2.41
90a -7.2218 102a 0.4437 2.32
90a -7.2218 103a 0.5296 14.14
90a -7.2218 105a 0.6985 1.25

78 singlet∆E (eV): 7.21Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 101a 0.3893 14.03
89a -7.3317 103a 0.5296 14.69
89a -7.3317 107a 0.7940 3.76
90a -7.2218 101a 0.3893 2.17
90a -7.2218 103a 0.5296 3.5
90a -7.2218 107a 0.7940 1.77
91a -7.2054 102a 0.4437 2.68
91a -7.2054 104a 0.6154 1.27
92a -7.1120 100a 0.1034 1.59
92a -7.1120 101a 0.3893 1.52

79 singlet∆E (eV): 7.23Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 101a 0.3893 1.87
89a -7.3317 102a 0.4437 1.68
90a -7.2218 102a 0.4437 5.04
90a -7.2218 104a 0.6154 6.94
90a -7.2218 107a 0.7940 2.1
91a -7.2054 101a 0.3893 3.82
91a -7.2054 102a 0.4437 14.45
91a -7.2054 104a 0.6154 23.89
91a -7.2054 106a 0.7409 4.04
91a -7.2054 107a 0.7940 20.2

80 singlet∆E (eV): 7.25Osc. strength : 5.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 95a -1.6936 4.26
82a -9.5669 96a -1.6150 90.25
85a -9.1903 96a -1.6150 1.06

81 singlet∆E (eV): 7.27Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 103a 0.5296 3.65
90a -7.2218 101a 0.3893 6.07
90a -7.2218 103a 0.5296 2.92
90a -7.2218 104a 0.6154 9.81
90a -7.2218 107a 0.7940 39.42
90a -7.2218 108a 0.8133 1.29
90a -7.2218 109a 1.0235 3.33
90a -7.2218 112a 1.3369 1.03
90a -7.2218 113a 1.3707 1.15
90a -7.2218 116a 1.5976 1.31

82 singlet∆E (eV): 7.28Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 94a -2.0930 1.48
79a -10.5214 93a -2.2970 1.4
80a -10.4535 94a -2.0930 3.66
81a -10.3117 93a -2.2970 1.87
81a -10.3117 94a -2.0930 84.55
82a -9.5669 94a -2.0930 1.47
82a -9.5669 95a -1.6936 1.2
83a -9.4225 94a -2.0930 1.11

83 singlet∆E (eV): 7.30Osc. strength : 2.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 98a -0.2094 3.52
87a -8.7059 99a 0.0579 1.72
88a -8.5840 97a -0.4496 82.51
89a -7.3317 103a 0.5296 1.29
92a -7.1120 107a 0.7940 2.5

84 singlet∆E (eV): 7.34Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5840 97a -0.4496 2.67
89a -7.3317 101a 0.3893 1.65
89a -7.3317 102a 0.4437 8.18
89a -7.3317 103a 0.5296 6.95
89a -7.3317 104a 0.6154 2.41
89a -7.3317 106a 0.7409 1.81
91a -7.2054 104a 0.6154 2.27
92a -7.1120 103a 0.5296 3.27
92a -7.1120 105a 0.6985 22.54
92a -7.1120 107a 0.7940 3.55

85 singlet∆E (eV): 7.34Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 93a -2.2970 3.9
79a -10.5214 93a -2.2970 3.84
79a -10.5214 94a -2.0930 2.04
80a -10.4535 93a -2.2970 72.74
80a -10.4535 94a -2.0930 5.96
81a -10.3117 93a -2.2970 2.48
81a -10.3117 94a -2.0930 1.03

86 singlet∆E (eV): 7.38Osc. strength : 3.64E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 102a 0.4437 2.27
90a -7.2218 104a 0.6154 3.86
90a -7.2218 107a 0.7940 9.44
91a -7.2054 100a 0.1034 1.59
91a -7.2054 102a 0.4437 7.15
91a -7.2054 103a 0.5296 3.45
91a -7.2054 104a 0.6154 12.24
91a -7.2054 105a 0.6985 5.1
91a -7.2054 107a 0.7940 33.57
91a -7.2054 108a 0.8133 4.32

87 singlet∆E (eV): 7.38Osc. strength : 9.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 97a -0.4496 52.24
88a -8.5840 98a -0.2094 6.82
88a -8.5840 99a 0.0579 2.88
89a -7.3317 101a 0.3893 1.11
89a -7.3317 103a 0.5296 1.77
89a -7.3317 107a 0.7940 13.65
89a -7.3317 108a 0.8133 1.96
92a -7.1120 104a 0.6154 5.27
92a -7.1120 106a 0.7409 1.02
92a -7.1120 109a 1.0235 3.13

88 singlet∆E (eV): 7.39Osc. strength : 3.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 97a -0.4496 6.15
88a -8.5840 98a -0.2094 1.36
89a -7.3317 104a 0.6154 36.47
89a -7.3317 106a 0.7409 2.72
89a -7.3317 107a 0.7940 10.86
89a -7.3317 108a 0.8133 2.22
90a -7.2218 104a 0.6154 3.97
91a -7.2054 104a 0.6154 1.15
92a -7.1120 103a 0.5296 1.03
92a -7.1120 107a 0.7940 7.83

89 singlet∆E (eV): 7.40Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 97a -0.4496 14.33
88a -8.5840 98a -0.2094 2.85
89a -7.3317 104a 0.6154 6.03
89a -7.3317 106a 0.7409 1.47
89a -7.3317 107a 0.7940 23.13
89a -7.3317 108a 0.8133 1.45
90a -7.2218 104a 0.6154 15.53
90a -7.2218 107a 0.7940 3.68
91a -7.2054 104a 0.6154 2.52
91a -7.2054 107a 0.7940 1.48

90 singlet∆E (eV): 7.41Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 97a -0.4496 2.29
89a -7.3317 104a 0.6154 16.69
89a -7.3317 106a 0.7409 1.82
89a -7.3317 107a 0.7940 4.69
90a -7.2218 103a 0.5296 4.79
90a -7.2218 104a 0.6154 22.22
90a -7.2218 105a 0.6985 1.03
90a -7.2218 106a 0.7409 1.18
90a -7.2218 107a 0.7940 15.47
90a -7.2218 111a 1.2549 1.14

91 singlet∆E (eV): 7.43Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 104a 0.6154 4.92
90a -7.2218 105a 0.6985 4.42
90a -7.2218 108a 0.8133 6.42
91a -7.2054 101a 0.3893 4.66
91a -7.2054 102a 0.4437 1.46
91a -7.2054 103a 0.5296 1.29
91a -7.2054 104a 0.6154 4.3
91a -7.2054 105a 0.6985 18.1
91a -7.2054 106a 0.7409 1.51
91a -7.2054 107a 0.7940 6.83

92 singlet∆E (eV): 7.46Osc. strength : 5.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 102a 0.4437 2.53
90a -7.2218 103a 0.5296 11.02
90a -7.2218 104a 0.6154 6.68
90a -7.2218 105a 0.6985 23.64
90a -7.2218 106a 0.7409 4.29
90a -7.2218 108a 0.8133 22.73
90a -7.2218 110a 1.1871 1.6
90a -7.2218 111a 1.2549 1.68
90a -7.2218 112a 1.3369 1.21
90a -7.2218 116a 1.5976 1.25

93 singlet∆E (eV): 7.48Osc. strength : 6.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 94a -2.0930 1.97
79a -10.5214 93a -2.2970 57.14
79a -10.5214 94a -2.0930 1
80a -10.4535 93a -2.2970 10.78
80a -10.4535 94a -2.0930 15.36
81a -10.3117 94a -2.0930 2.57

94 singlet∆E (eV): 7.51Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 100a 0.1034 1.47
89a -7.3317 103a 0.5296 1.62
89a -7.3317 105a 0.6985 49.91
89a -7.3317 107a 0.7940 7.9
89a -7.3317 108a 0.8133 13.37
92a -7.1120 106a 0.7409 8.9
92a -7.1120 110a 1.1871 1.46
92a -7.1120 111a 1.2549 2.48

95 singlet∆E (eV): 7.53Osc. strength : 7.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 93a -2.2970 1.35
77a -10.9991 94a -2.0930 3.1
79a -10.5214 93a -2.2970 14.11
79a -10.5214 94a -2.0930 11.89
80a -10.4535 93a -2.2970 2.51
80a -10.4535 94a -2.0930 55.49
81a -10.3117 94a -2.0930 1.17

96 singlet∆E (eV): 7.56Osc. strength : 7.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 101a 0.3893 1.62
89a -7.3317 103a 0.5296 2.02
89a -7.3317 104a 0.6154 2.81
89a -7.3317 106a 0.7409 22.3
89a -7.3317 108a 0.8133 13.75
92a -7.1120 105a 0.6985 7.28
92a -7.1120 106a 0.7409 8.42
92a -7.1120 108a 0.8133 8.13
92a -7.1120 109a 1.0235 20.62
92a -7.1120 113a 1.3707 2.96

97 singlet∆E (eV): 7.58Osc. strength : 1.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 102a 0.4437 2.67
89a -7.3317 103a 0.5296 8.4
89a -7.3317 105a 0.6985 8.13
89a -7.3317 107a 0.7940 9.96
89a -7.3317 108a 0.8133 8.85
92a -7.1120 104a 0.6154 1.73
92a -7.1120 106a 0.7409 13.62
92a -7.1120 109a 1.0235 32.16
92a -7.1120 110a 1.1871 3.69

98 singlet∆E (eV): 7.58Osc. strength : 1.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 102a 0.4437 1.8
89a -7.3317 104a 0.6154 2.09
89a -7.3317 105a 0.6985 1.8
89a -7.3317 106a 0.7409 25.5
89a -7.3317 108a 0.8133 16.97
90a -7.2218 106a 0.7409 1.55
92a -7.1120 105a 0.6985 9.67
92a -7.1120 106a 0.7409 3.34
92a -7.1120 108a 0.8133 10.82
92a -7.1120 109a 1.0235 11.48

99 singlet∆E (eV): 7.59Osc. strength : 4.79E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 105a 0.6985 4.93
90a -7.2218 106a 0.7409 9.13
90a -7.2218 108a 0.8133 4.21
91a -7.2054 101a 0.3893 1.25
91a -7.2054 104a 0.6154 3.01
91a -7.2054 105a 0.6985 14.97
91a -7.2054 106a 0.7409 40.98
91a -7.2054 107a 0.7940 2.04
91a -7.2054 108a 0.8133 12.51
91a -7.2054 113a 1.3707 1.04

100 singlet∆E (eV): 7.61Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 106a 0.7409 1.64
89a -7.3317 108a 0.8133 1.25
90a -7.2218 103a 0.5296 2.59
90a -7.2218 104a 0.6154 2.38
90a -7.2218 105a 0.6985 20.2
90a -7.2218 106a 0.7409 29.55
90a -7.2218 108a 0.8133 17.21
91a -7.2054 105a 0.6985 5.81
91a -7.2054 106a 0.7409 6.03
91a -7.2054 108a 0.8133 4.87

101 singlet∆E (eV): 7.63Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 93a -2.2970 2.22
79a -10.5214 93a -2.2970 3.06
79a -10.5214 94a -2.0930 63.36
80a -10.4535 93a -2.2970 1.28
80a -10.4535 94a -2.0930 9.07
87a -8.7059 97a -0.4496 1.26
88a -8.5840 98a -0.2094 8.24

102 singlet∆E (eV): 7.66Osc. strength : 5.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 93a -2.2970 1.9
79a -10.5214 94a -2.0930 7.21
87a -8.7059 97a -0.4496 8.09
87a -8.7059 98a -0.2094 1.59
88a -8.5840 98a -0.2094 56.1
88a -8.5840 99a 0.0579 1.21
90a -7.2218 109a 1.0235 1.18
92a -7.1120 110a 1.1871 8

103 singlet∆E (eV): 7.67Osc. strength : 6.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -7.3317 109a 1.0235 1.17
90a -7.2218 102a 0.4437 3.28
90a -7.2218 103a 0.5296 2.19
90a -7.2218 107a 0.7940 1.82
90a -7.2218 108a 0.8133 1.38
90a -7.2218 109a 1.0235 33.8
90a -7.2218 113a 1.3707 1.58
90a -7.2218 118a 1.8372 1.39
90a -7.2218 119a 1.8719 1.36
91a -7.2054 104a 0.6154 1.68

104 singlet∆E (eV): 7.68Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 97a -0.4496 1.14
87a -8.7059 98a -0.2094 1.41
88a -8.5840 98a -0.2094 9.04
89a -7.3317 104a 0.6154 7.2
89a -7.3317 106a 0.7409 1.63
89a -7.3317 108a 0.8133 4.4
89a -7.3317 109a 1.0235 9.69
89a -7.3317 110a 1.1871 1.43
90a -7.2218 109a 1.0235 6.38
91a -7.2054 110a 1.1871 1.15

105 singlet∆E (eV): 7.70Osc. strength : 8.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5214 94a -2.0930 1.08
90a -7.2218 104a 0.6154 1.4
90a -7.2218 109a 1.0235 22.01
90a -7.2218 110a 1.1871 3.66
91a -7.2054 103a 0.5296 2.73
91a -7.2054 104a 0.6154 1.97
91a -7.2054 105a 0.6985 1.4
91a -7.2054 108a 0.8133 2.43
91a -7.2054 109a 1.0235 19.32
91a -7.2054 110a 1.1871 16.26

106 singlet∆E (eV): 7.73Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5214 95a -1.6936 1.69
87a -8.7059 98a -0.2094 5.05
88a -8.5840 98a -0.2094 1.62
89a -7.3317 106a 0.7409 2
89a -7.3317 108a 0.8133 3.06
89a -7.3317 109a 1.0235 18.27
89a -7.3317 110a 1.1871 9.07
89a -7.3317 112a 1.3369 2.23
92a -7.1120 109a 1.0235 1.26
92a -7.1120 110a 1.1871 4.74

107 singlet∆E (eV): 7.76Osc. strength : 4.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.1399 97a -0.4496 1.18
87a -8.7059 98a -0.2094 71.91
88a -8.5840 97a -0.4496 3.26
88a -8.5840 98a -0.2094 1.76
88a -8.5840 100a 0.1034 1.85
88a -8.5840 103a 0.5296 1.43
89a -7.3317 110a 1.1871 1.53
92a -7.1120 112a 1.3369 2.86
92a -7.1120 116a 1.5976 1.02

108 singlet∆E (eV): 7.78Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 93a -2.2970 14.89
81a -10.3117 95a -1.6936 4.82
81a -10.3117 96a -1.6150 1.51
89a -7.3317 108a 0.8133 1.65
89a -7.3317 109a 1.0235 21.79
89a -7.3317 113a 1.3707 1.79
90a -7.2218 110a 1.1871 4.85
90a -7.2218 112a 1.3369 3.67
90a -7.2218 116a 1.5976 1.21
91a -7.2054 112a 1.3369 1.33

109 singlet∆E (eV): 7.79Osc. strength : 2.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5214 95a -1.6936 1.35
81a -10.3117 95a -1.6936 1.1
89a -7.3317 109a 1.0235 1.86
89a -7.3317 110a 1.1871 1.97
90a -7.2218 108a 0.8133 4.77
90a -7.2218 110a 1.1871 18.31
90a -7.2218 112a 1.3369 17.63
90a -7.2218 114a 1.4685 1.87
90a -7.2218 116a 1.5976 7.13
90a -7.2218 117a 1.6671 1

110 singlet∆E (eV): 7.79Osc. strength : 8.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 93a -2.2970 15.65
79a -10.5214 95a -1.6936 1.2
89a -7.3317 108a 0.8133 4.62
89a -7.3317 109a 1.0235 22.94
92a -7.1120 109a 1.0235 2.5
92a -7.1120 110a 1.1871 6.53
92a -7.1120 111a 1.2549 14.55
92a -7.1120 112a 1.3369 6.68
92a -7.1120 113a 1.3707 7.33
92a -7.1120 116a 1.5976 2.95

111 singlet∆E (eV): 7.80Osc. strength : 5.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 93a -2.2970 4.63
78a -10.7755 93a -2.2970 45.11
78a -10.7755 94a -2.0930 1.56
79a -10.5214 96a -1.6150 1.43
80a -10.4535 95a -1.6936 1.32
81a -10.3117 95a -1.6936 2.02
89a -7.3317 108a 0.8133 2.7
90a -7.2218 109a 1.0235 1.22
91a -7.2054 109a 1.0235 2.64
91a -7.2054 110a 1.1871 1.83

112 singlet∆E (eV): 7.80Osc. strength : 1.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 93a -2.2970 1.17
78a -10.7755 93a -2.2970 3.56
81a -10.3117 95a -1.6936 1.15
90a -7.2218 109a 1.0235 7.85
90a -7.2218 110a 1.1871 7.2
90a -7.2218 115a 1.5505 1.77
91a -7.2054 108a 0.8133 1.54
91a -7.2054 109a 1.0235 26.83
91a -7.2054 110a 1.1871 20.78
91a -7.2054 112a 1.3369 1.17

113 singlet∆E (eV): 7.82Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 93a -2.2970 7.21
77a -10.9991 94a -2.0930 1
79a -10.5214 95a -1.6936 1.96
80a -10.4535 95a -1.6936 1.64
81a -10.3117 95a -1.6936 1.16
88a -8.5840 99a 0.0579 6.23
89a -7.3317 105a 0.6985 2.58
89a -7.3317 110a 1.1871 3.54
89a -7.3317 111a 1.2549 2.37
92a -7.1120 110a 1.1871 1.68

114 singlet∆E (eV): 7.83Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5214 96a -1.6150 1.54
80a -10.4535 95a -1.6936 5.79
81a -10.3117 95a -1.6936 42.8
81a -10.3117 96a -1.6150 2.48
89a -7.3317 107a 0.7940 1.79
89a -7.3317 108a 0.8133 2.49
89a -7.3317 109a 1.0235 1.52
89a -7.3317 110a 1.1871 1.38
91a -7.2054 109a 1.0235 1.13
92a -7.1120 110a 1.1871 3.73

115 singlet∆E (eV): 7.84Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 107a 0.7940 2.19
90a -7.2218 108a 0.8133 1.08
90a -7.2218 111a 1.2549 1.26
90a -7.2218 113a 1.3707 8.42
90a -7.2218 123a 2.1904 1.17
91a -7.2054 107a 0.7940 5.42
91a -7.2054 108a 0.8133 4.01
91a -7.2054 109a 1.0235 1.9
91a -7.2054 111a 1.2549 2.99
91a -7.2054 113a 1.3707 44.83

116 singlet∆E (eV): 7.85Osc. strength : 5.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.2218 105a 0.6985 3.7
90a -7.2218 107a 0.7940 4.13
90a -7.2218 108a 0.8133 2
90a -7.2218 109a 1.0235 1.05
90a -7.2218 111a 1.2549 19.66
90a -7.2218 112a 1.3369 2.3
90a -7.2218 113a 1.3707 11.79
90a -7.2218 116a 1.5976 19.52
90a -7.2218 123a 2.1904 3.49
91a -7.2054 107a 0.7940 1.32

117 singlet∆E (eV): 7.86Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 93a -2.2970 1.79
77a -10.9991 93a -2.2970 42.88
77a -10.9991 95a -1.6936 1.1
78a -10.7755 93a -2.2970 2.69
79a -10.5214 93a -2.2970 1.41
79a -10.5214 95a -1.6936 3.3
80a -10.4535 95a -1.6936 3.26
81a -10.3117 95a -1.6936 2.45
86a -9.1399 97a -0.4496 5.21
89a -7.3317 107a 0.7940 1.2

118 singlet∆E (eV): 7.87Osc. strength : 8.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 93a -2.2970 5.59
77a -10.9991 94a -2.0930 1.8
78a -10.7755 94a -2.0930 1.87
79a -10.5214 95a -1.6936 3.19
80a -10.4535 95a -1.6936 2.17
81a -10.3117 95a -1.6936 4.03
86a -9.1399 97a -0.4496 1.17
90a -7.2218 114a 1.4685 1.33
90a -7.2218 115a 1.5505 1.92
91a -7.2054 107a 0.7940 1.66

119 singlet∆E (eV): 7.88Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 94a -2.0930 1.21
79a -10.5214 95a -1.6936 3.17
80a -10.4535 95a -1.6936 1.85
84a -9.3582 97a -0.4496 1.16
86a -9.1399 97a -0.4496 29.64
86a -9.1399 100a 0.1034 1.32
87a -8.7059 97a -0.4496 1.58
87a -8.7059 98a -0.2094 1.05
87a -8.7059 99a 0.0579 2.6
87a -8.7059 100a 0.1034 3.68

120 singlet∆E (eV): 7.89Osc. strength : 3.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 93a -2.2970 10.87
77a -10.9991 94a -2.0930 5.1
78a -10.7755 93a -2.2970 1.81
78a -10.7755 94a -2.0930 2.75
79a -10.5214 95a -1.6936 5.2
80a -10.4535 95a -1.6936 1.39
81a -10.3117 95a -1.6936 1.23
87a -8.7059 99a 0.0579 1.15
88a -8.5840 99a 0.0579 4.02
89a -7.3317 110a 1.1871 4.1

121 singlet∆E (eV): 7.89Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 93a -2.2970 1.89
77a -10.9991 94a -2.0930 1.37
78a -10.7755 94a -2.0930 1.48
79a -10.5214 95a -1.6936 1.48
79a -10.5214 96a -1.6150 2.29
80a -10.4535 95a -1.6936 3.47
81a -10.3117 95a -1.6936 14.37
86a -9.1399 97a -0.4496 9.27
87a -8.7059 99a 0.0579 2.39
88a -8.5840 99a 0.0579 3.62

122 singlet∆E (eV): 7.91Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 94a -2.0930 4.3
78a -10.7755 94a -2.0930 1.24
79a -10.5214 95a -1.6936 1.19
80a -10.4535 95a -1.6936 1.88
81a -10.3117 95a -1.6936 2.71
85a -9.1903 97a -0.4496 7.85
86a -9.1399 97a -0.4496 21.65
87a -8.7059 97a -0.4496 1.14
87a -8.7059 99a 0.0579 4.06
88a -8.5840 99a 0.0579 17.73

123 singlet∆E (eV): 7.92Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5214 96a -1.6150 3.19
80a -10.4535 95a -1.6936 2.3
81a -10.3117 95a -1.6936 6.01
81a -10.3117 96a -1.6150 2.09
85a -9.1903 97a -0.4496 14.26
87a -8.7059 98a -0.2094 2
87a -8.7059 99a 0.0579 7.3
87a -8.7059 100a 0.1034 2.4
88a -8.5840 100a 0.1034 16.86
88a -8.5840 101a 0.3893 2.04

124 singlet∆E (eV): 7.92Osc. strength : 8.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.1399 97a -0.4496 3.55
88a -8.5840 99a 0.0579 2.68
90a -7.2218 107a 0.7940 1.81
90a -7.2218 108a 0.8133 4.76
90a -7.2218 110a 1.1871 6.56
90a -7.2218 111a 1.2549 24.12
90a -7.2218 112a 1.3369 2.77
90a -7.2218 113a 1.3707 18.85
90a -7.2218 115a 1.5505 1.33
90a -7.2218 116a 1.5976 1.99

125 singlet∆E (eV): 7.94Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 94a -2.0930 2.5
79a -10.5214 95a -1.6936 1.55
79a -10.5214 96a -1.6150 2.3
80a -10.4535 95a -1.6936 1.68
80a -10.4535 96a -1.6150 1.2
81a -10.3117 95a -1.6936 3.69
81a -10.3117 96a -1.6150 5.92
85a -9.1903 97a -0.4496 26.51
85a -9.1903 100a 0.1034 1.19
87a -8.7059 99a 0.0579 2.16

126 singlet∆E (eV): 7.95Osc. strength : 6.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 94a -2.0930 1.2
78a -10.7755 94a -2.0930 2.53
81a -10.3117 96a -1.6150 18.65
85a -9.1903 97a -0.4496 3.49
87a -8.7059 99a 0.0579 1.09
88a -8.5840 99a 0.0579 1.66
89a -7.3317 110a 1.1871 14.74
89a -7.3317 111a 1.2549 5.96
89a -7.3317 112a 1.3369 8.13
89a -7.3317 113a 1.3707 9.84

127 singlet∆E (eV): 7.96Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 93a -2.2970 1.5
78a -10.7755 94a -2.0930 19.02
81a -10.3117 95a -1.6936 1.8
81a -10.3117 96a -1.6150 12.45
84a -9.3582 97a -0.4496 4.21
85a -9.1903 97a -0.4496 12.22
86a -9.1399 97a -0.4496 1.49
87a -8.7059 99a 0.0579 1.95
88a -8.5840 99a 0.0579 3.24
88a -8.5840 100a 0.1034 3.77

128 singlet∆E (eV): 7.97Osc. strength : 3.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 94a -2.0930 9.19
81a -10.3117 96a -1.6150 1.73
85a -9.1903 97a -0.4496 15.51
86a -9.1399 97a -0.4496 2.14
87a -8.7059 99a 0.0579 5.2
88a -8.5840 99a 0.0579 2.9
88a -8.5840 100a 0.1034 7.5
88a -8.5840 101a 0.3893 1.05
89a -7.3317 110a 1.1871 4.5
89a -7.3317 111a 1.2549 4.34

129 singlet∆E (eV): 7.98Osc. strength : 7.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 94a -2.0930 2.42
89a -7.3317 110a 1.1871 1.48
90a -7.2218 110a 1.1871 28.49
90a -7.2218 111a 1.2549 1.22
90a -7.2218 112a 1.3369 3.12
90a -7.2218 114a 1.4685 11.61
90a -7.2218 116a 1.5976 7.6
90a -7.2218 117a 1.6671 7.09
90a -7.2218 120a 1.9122 1.41
90a -7.2218 121a 2.0070 1.45

130 singlet∆E (eV): 7.98Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 94a -2.0930 4.23
78a -10.7755 94a -2.0930 22.92
80a -10.4535 94a -2.0930 1.12
81a -10.3117 96a -1.6150 29.68
88a -8.5840 100a 0.1034 1.01
89a -7.3317 111a 1.2549 10.28
89a -7.3317 112a 1.3369 3.26
89a -7.3317 113a 1.3707 8.23
90a -7.2218 110a 1.1871 1.4
92a -7.1120 114a 1.4685 1.41

131 singlet∆E (eV): 7.99Osc. strength : 7.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 94a -2.0930 2.44
78a -10.7755 94a -2.0930 8.11
88a -8.5840 100a 0.1034 1.29
89a -7.3317 110a 1.1871 1.48
89a -7.3317 111a 1.2549 5.94
90a -7.2218 111a 1.2549 4.62
90a -7.2218 112a 1.3369 3.34
90a -7.2218 114a 1.4685 3.62
91a -7.2054 108a 0.8133 1.67
91a -7.2054 110a 1.1871 2.94

132 singlet∆E (eV): 8.00Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 94a -2.0930 1.71
77a -10.9991 94a -2.0930 29.78
78a -10.7755 94a -2.0930 4
79a -10.5214 95a -1.6936 1.82
79a -10.5214 96a -1.6150 2
80a -10.4535 94a -2.0930 1.17
80a -10.4535 95a -1.6936 1.23
81a -10.3117 96a -1.6150 4.24
84a -9.3582 97a -0.4496 2.64
87a -8.7059 99a 0.0579 1.14

133 singlet∆E (eV): 8.02Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 94a -2.0930 3.4
78a -10.7755 94a -2.0930 1.97
79a -10.5214 95a -1.6936 2.17
80a -10.4535 95a -1.6936 2.58
81a -10.3117 96a -1.6150 3.87
84a -9.3582 97a -0.4496 2.59
87a -8.7059 99a 0.0579 3.63
87a -8.7059 100a 0.1034 1.39
89a -7.3317 111a 1.2549 21.45
90a -7.2218 109a 1.0235 1.12

134 singlet∆E (eV): 8.02Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 94a -2.0930 1.19
79a -10.5214 95a -1.6936 1.59
80a -10.4535 95a -1.6936 3.3
81a -10.3117 96a -1.6150 3.16
83a -9.4225 97a -0.4496 1.69
84a -9.3582 97a -0.4496 29.93
84a -9.3582 99a 0.0579 1.79
86a -9.1399 98a -0.2094 1.78
86a -9.1399 100a 0.1034 1.08
87a -8.7059 99a 0.0579 6.48

135 singlet∆E (eV): 8.02Osc. strength : 4.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 94a -2.0930 2.48
79a -10.5214 96a -1.6150 1.26
80a -10.4535 95a -1.6936 4.63
80a -10.4535 96a -1.6150 1.59
81a -10.3117 96a -1.6150 1.32
83a -9.4225 97a -0.4496 1.81
84a -9.3582 97a -0.4496 27.74
84a -9.3582 99a 0.0579 1.47
86a -9.1399 97a -0.4496 2.29
86a -9.1399 98a -0.2094 2.49

136 singlet∆E (eV): 8.04Osc. strength : 5.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7059 99a 0.0579 1.94
88a -8.5840 100a 0.1034 4.32
90a -7.2218 111a 1.2549 9
90a -7.2218 112a 1.3369 6.51
91a -7.2054 111a 1.2549 32.18
91a -7.2054 112a 1.3369 25.92
91a -7.2054 113a 1.3707 2.09
91a -7.2054 116a 1.5976 1.62
91a -7.2054 117a 1.6671 1.92

137 singlet∆E (eV): 8.05Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3582 97a -0.4496 1.17
87a -8.7059 98a -0.2094 1.5
87a -8.7059 99a 0.0579 28.98
87a -8.7059 100a 0.1034 3.83
87a -8.7059 102a 0.4437 2.26
88a -8.5840 99a 0.0579 1.38
88a -8.5840 100a 0.1034 27.15
88a -8.5840 101a 0.3893 2.17
88a -8.5840 102a 0.4437 2.47
88a -8.5840 107a 0.7940 1.05

138 singlet∆E (eV): 8.06Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 94a -2.0930 1.19
77a -10.9991 94a -2.0930 7.25
78a -10.7755 94a -2.0930 1.63
79a -10.5214 95a -1.6936 3.65
80a -10.4535 96a -1.6150 1.52
81a -10.3117 96a -1.6150 1.16
87a -8.7059 99a 0.0579 1.26
87a -8.7059 100a 0.1034 10.19
88a -8.5840 99a 0.0579 3.89
88a -8.5840 100a 0.1034 4.57

139 singlet∆E (eV): 8.07Osc. strength : 5.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 94a -2.0930 1.66
77a -10.9991 94a -2.0930 5.85
78a -10.7755 94a -2.0930 1.86
79a -10.5214 95a -1.6936 5.04
79a -10.5214 96a -1.6150 2.57
80a -10.4535 95a -1.6936 8.07
80a -10.4535 96a -1.6150 3.36
89a -7.3317 111a 1.2549 1.42
89a -7.3317 112a 1.3369 4.86
89a -7.3317 114a 1.4685 3.4

140 singlet∆E (eV): 8.09Osc. strength : 5.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5214 95a -1.6936 4.49
79a -10.5214 96a -1.6150 4.71
80a -10.4535 95a -1.6936 5.54
80a -10.4535 96a -1.6150 10.61
87a -8.7059 100a 0.1034 1.81
88a -8.5840 100a 0.1034 1.21
89a -7.3317 110a 1.1871 1.07
89a -7.3317 114a 1.4685 2.75
89a -7.3317 115a 1.5505 1.82
90a -7.2218 112a 1.3369 4.42

141 singlet∆E (eV): 8.10Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 93a -2.2970 5.28
79a -10.5214 96a -1.6150 3.02
80a -10.4535 95a -1.6936 7.96
80a -10.4535 96a -1.6150 1.02
83a -9.4225 97a -0.4496 1.35
87a -8.7059 99a 0.0579 2.08
87a -8.7059 100a 0.1034 25.7
87a -8.7059 105a 0.6985 1.12
88a -8.5840 99a 0.0579 1.77
88a -8.5840 102a 0.4437 2.03

142 singlet∆E (eV): 8.10Osc. strength : 7.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5214 95a -1.6936 1.15
79a -10.5214 96a -1.6150 1.09
80a -10.4535 95a -1.6936 6.06
83a -9.4225 97a -0.4496 1.39
84a -9.3582 97a -0.4496 1.2
87a -8.7059 99a 0.0579 1.14
87a -8.7059 100a 0.1034 13.53
88a -8.5840 99a 0.0579 1.7
89a -7.3317 110a 1.1871 2.09
89a -7.3317 112a 1.3369 21.24

143 singlet∆E (eV): 8.11Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 93a -2.2970 4.81
89a -7.3317 111a 1.2549 2.75
89a -7.3317 112a 1.3369 1.61
90a -7.2218 110a 1.1871 1.96
90a -7.2218 111a 1.2549 1.45
90a -7.2218 112a 1.3369 1.83
90a -7.2218 113a 1.3707 1.04
90a -7.2218 114a 1.4685 1.06
90a -7.2218 117a 1.6671 3.48
91a -7.2054 110a 1.1871 3.14

144 singlet∆E (eV): 8.13Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 93a -2.2970 58.97
76a -11.3296 94a -2.0930 1.01
77a -10.9991 93a -2.2970 4.29
79a -10.5214 96a -1.6150 2.7
80a -10.4535 95a -1.6936 1.54
91a -7.2054 110a 1.1871 1.13
91a -7.2054 112a 1.3369 1.55
91a -7.2054 113a 1.3707 1.67
91a -7.2054 114a 1.4685 2.51
91a -7.2054 115a 1.5505 1.66

145 singlet∆E (eV): 8.14Osc. strength : 1.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 93a -2.2970 1.18
89a -7.3317 114a 1.4685 1.74
90a -7.2218 110a 1.1871 4.81
90a -7.2218 111a 1.2549 7.61
90a -7.2218 112a 1.3369 12.52
90a -7.2218 114a 1.4685 14.31
90a -7.2218 115a 1.5505 3.4
90a -7.2218 116a 1.5976 4.44
90a -7.2218 117a 1.6671 10.06
90a -7.2218 121a 2.0070 2.03

146 singlet∆E (eV): 8.14Osc. strength : 9.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 93a -2.2970 5.83
76a -11.3296 94a -2.0930 1.42
77a -10.9991 94a -2.0930 1.92
78a -10.7755 94a -2.0930 1.04
79a -10.5214 95a -1.6936 20.34
79a -10.5214 96a -1.6150 3.87
80a -10.4535 95a -1.6936 5.39
89a -7.3317 111a 1.2549 1.41
89a -7.3317 114a 1.4685 1.41
89a -7.3317 115a 1.5505 5.68

147 singlet∆E (eV): 8.15Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 93a -2.2970 2.41
76a -11.3296 94a -2.0930 1.43
77a -10.9991 94a -2.0930 1.78
79a -10.5214 95a -1.6936 1.77
80a -10.4535 96a -1.6150 1.49
87a -8.7059 100a 0.1034 1.92
88a -8.5840 102a 0.4437 1.13
89a -7.3317 110a 1.1871 1.84
89a -7.3317 112a 1.3369 3.77
89a -7.3317 114a 1.4685 12.83

148 singlet∆E (eV): 8.17Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 94a -2.0930 1.09
79a -10.5214 95a -1.6936 4.27
79a -10.5214 96a -1.6150 4.2
80a -10.4535 95a -1.6936 3.05
80a -10.4535 96a -1.6150 36.58
83a -9.4225 97a -0.4496 1.65
85a -9.1903 98a -0.2094 1.52
86a -9.1399 98a -0.2094 3.26
89a -7.3317 114a 1.4685 6.17
89a -7.3317 116a 1.5976 2.82

149 singlet∆E (eV): 8.18Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 97a -0.4496 2.03
83a -9.4225 97a -0.4496 14.39
83a -9.4225 98a -0.2094 1.21
83a -9.4225 100a 0.1034 1.97
84a -9.3582 97a -0.4496 6.36
85a -9.1903 99a 0.0579 1.21
86a -9.1399 97a -0.4496 1.89
86a -9.1399 98a -0.2094 36.76
86a -9.1399 102a 0.4437 1.52
87a -8.7059 102a 0.4437 4.13

150 singlet∆E (eV): 8.19Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5214 95a -1.6936 1.74
79a -10.5214 96a -1.6150 5.19
80a -10.4535 95a -1.6936 1.73
86a -9.1399 98a -0.2094 2.16
89a -7.3317 112a 1.3369 3.03
89a -7.3317 113a 1.3707 1.11
90a -7.2218 113a 1.3707 1.32
90a -7.2218 114a 1.4685 6.19
90a -7.2218 117a 1.6671 3.33
90a -7.2218 118a 1.8372 1.93

151 singlet∆E (eV): 8.19Osc. strength : 5.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 97a -0.4496 32.23
83a -9.4225 100a 0.1034 2.36
86a -9.1399 97a -0.4496 1.57
86a -9.1399 98a -0.2094 22.89
86a -9.1399 102a 0.4437 1.26
87a -8.7059 103a 0.5296 1.62
88a -8.5840 102a 0.4437 2.22
89a -7.3317 112a 1.3369 1.84
90a -7.2218 111a 1.2549 1.17
90a -7.2218 112a 1.3369 3.05

152 singlet∆E (eV): 8.20Osc. strength : 3.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 94a -2.0930 1.15
80a -10.4535 95a -1.6936 1.13
80a -10.4535 96a -1.6150 5.9
83a -9.4225 97a -0.4496 8.87
89a -7.3317 112a 1.3369 1.44
89a -7.3317 117a 1.6671 1.41
90a -7.2218 111a 1.2549 3.14
90a -7.2218 112a 1.3369 7.72
90a -7.2218 113a 1.3707 1.55
90a -7.2218 114a 1.4685 7.41

153 singlet∆E (eV): 8.21Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 93a -2.2970 2.17
76a -11.3296 93a -2.2970 1.05
76a -11.3296 94a -2.0930 3
79a -10.5214 95a -1.6936 1.44
79a -10.5214 96a -1.6150 18.48
80a -10.4535 95a -1.6936 3.12
80a -10.4535 96a -1.6150 6.09
89a -7.3317 112a 1.3369 6.9
89a -7.3317 113a 1.3707 6.47
89a -7.3317 114a 1.4685 1.84

154 singlet∆E (eV): 8.23Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 94a -2.0930 1.44
79a -10.5214 95a -1.6936 1.51
79a -10.5214 96a -1.6150 2.38
82a -9.5669 97a -0.4496 2.59
85a -9.1903 98a -0.2094 3.23
86a -9.1399 98a -0.2094 5.27
88a -8.5840 100a 0.1034 1.85
88a -8.5840 102a 0.4437 2.46
88a -8.5840 103a 0.5296 8.14
89a -7.3317 112a 1.3369 2.94

155 singlet∆E (eV): 8.24Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 94a -2.0930 4.41
79a -10.5214 96a -1.6150 1.26
82a -9.5669 97a -0.4496 4.42
85a -9.1903 97a -0.4496 1.31
85a -9.1903 98a -0.2094 66.57
85a -9.1903 102a 0.4437 2.36
89a -7.3317 114a 1.4685 2.15
89a -7.3317 116a 1.5976 1.49

156 singlet∆E (eV): 8.25Osc. strength : 2.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 97a -0.4496 4.3
83a -9.4225 97a -0.4496 3.92
85a -9.1903 98a -0.2094 1.61
86a -9.1399 98a -0.2094 2.88
88a -8.5840 102a 0.4437 2.95
88a -8.5840 103a 0.5296 9.18
88a -8.5840 107a 0.7940 2.6
89a -7.3317 112a 1.3369 2.85
89a -7.3317 113a 1.3707 1.34
89a -7.3317 115a 1.5505 2.89

157 singlet∆E (eV): 8.26Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 93a -2.2970 1.63
76a -11.3296 94a -2.0930 3.48
82a -9.5669 97a -0.4496 2.95
83a -9.4225 97a -0.4496 2.59
86a -9.1399 98a -0.2094 2.49
88a -8.5840 102a 0.4437 2.35
88a -8.5840 103a 0.5296 6.24
88a -8.5840 107a 0.7940 1.63
89a -7.3317 114a 1.4685 2.58
89a -7.3317 116a 1.5976 1.67

158 singlet∆E (eV): 8.27Osc. strength : 5.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.6881 93a -2.2970 1.85
76a -11.3296 94a -2.0930 5.5
82a -9.5669 97a -0.4496 38.04
82a -9.5669 98a -0.2094 1.29
82a -9.5669 100a 0.1034 2.32
85a -9.1903 97a -0.4496 1.41
85a -9.1903 98a -0.2094 10.87
85a -9.1903 99a 0.0579 8.52
85a -9.1903 100a 0.1034 1.88
86a -9.1399 99a 0.0579 2.59

159 singlet∆E (eV): 8.28Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 93a -2.2970 8.5
74a -11.7033 94a -2.0930 3.33
75a -11.6881 93a -2.2970 6.08
76a -11.3296 94a -2.0930 16.36
77a -10.9991 94a -2.0930 2.3
80a -10.4535 96a -1.6150 1.35
82a -9.5669 97a -0.4496 6.86
87a -8.7059 100a 0.1034 1.64
88a -8.5840 102a 0.4437 1.21
89a -7.3317 112a 1.3369 1.48

160 singlet∆E (eV): 8.29Osc. strength : 6.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 93a -2.2970 2.9
74a -11.7033 94a -2.0930 1.66
75a -11.6881 93a -2.2970 3.48
76a -11.3296 94a -2.0930 10.38
77a -10.9991 94a -2.0930 2.29
79a -10.5214 96a -1.6150 3.12
80a -10.4535 96a -1.6150 3.4
82a -9.5669 97a -0.4496 1.75
87a -8.7059 100a 0.1034 1.69
87a -8.7059 102a 0.4437 2.31

161 singlet∆E (eV): 8.30Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 93a -2.2970 4.11
75a -11.6881 93a -2.2970 9.14
75a -11.6881 94a -2.0930 3.51
75a -11.6881 96a -1.6150 2.42
83a -9.4225 97a -0.4496 4.78
87a -8.7059 99a 0.0579 1.39
87a -8.7059 100a 0.1034 6.66
87a -8.7059 101a 0.3893 2.41
87a -8.7059 102a 0.4437 2.02
87a -8.7059 103a 0.5296 7.53

162 singlet∆E (eV): 8.31Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.6881 93a -2.2970 1.08
76a -11.3296 94a -2.0930 2.61
88a -8.5840 101a 0.3893 1.79
88a -8.5840 102a 0.4437 1.23
88a -8.5840 103a 0.5296 2.73
88a -8.5840 107a 0.7940 1.52
89a -7.3317 109a 1.0235 1.07
89a -7.3317 114a 1.4685 9.29
89a -7.3317 115a 1.5505 24.51
90a -7.2218 118a 1.8372 1.16

163 singlet∆E (eV): 8.32Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 93a -2.2970 6.62
74a -11.7033 94a -2.0930 2.39
74a -11.7033 96a -1.6150 1.01
75a -11.6881 93a -2.2970 24.29
75a -11.6881 94a -2.0930 9.85
75a -11.6881 96a -1.6150 2.46
76a -11.3296 94a -2.0930 2.86
87a -8.7059 99a 0.0579 3.25
87a -8.7059 101a 0.3893 1.01
87a -8.7059 103a 0.5296 2.07

164 singlet∆E (eV): 8.33Osc. strength : 6.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 93a -2.2970 1.12
75a -11.6881 93a -2.2970 6.84
75a -11.6881 94a -2.0930 2.5
76a -11.3296 94a -2.0930 1.31
87a -8.7059 99a 0.0579 3.19
87a -8.7059 100a 0.1034 1.69
87a -8.7059 103a 0.5296 1.01
88a -8.5840 101a 0.3893 21.84
88a -8.5840 102a 0.4437 1.01
88a -8.5840 103a 0.5296 6.43

165 singlet∆E (eV): 8.34Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5840 101a 0.3893 4.91
88a -8.5840 102a 0.4437 1.51
89a -7.3317 115a 1.5505 2.71
89a -7.3317 117a 1.6671 4.17
89a -7.3317 118a 1.8372 1.29
90a -7.2218 114a 1.4685 14.06
90a -7.2218 115a 1.5505 17.23
90a -7.2218 117a 1.6671 11.23
91a -7.2054 114a 1.4685 3.16
91a -7.2054 115a 1.5505 3.22

166 singlet∆E (eV): 8.34Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 93a -2.2970 23.8
74a -11.7033 94a -2.0930 3.27
74a -11.7033 95a -1.6936 1.78
74a -11.7033 96a -1.6150 1.46
75a -11.6881 93a -2.2970 2.86
75a -11.6881 94a -2.0930 4.35
75a -11.6881 96a -1.6150 1.05
76a -11.3296 93a -2.2970 1.16
76a -11.3296 94a -2.0930 21.27
77a -10.9991 94a -2.0930 2.21

167 singlet∆E (eV): 8.35Osc. strength : 7.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 93a -2.2970 7.25
74a -11.7033 94a -2.0930 1.55
75a -11.6881 93a -2.2970 1.81
76a -11.3296 94a -2.0930 4.53
88a -8.5840 101a 0.3893 1.13
88a -8.5840 102a 0.4437 1.05
89a -7.3317 115a 1.5505 6.35
89a -7.3317 116a 1.5976 3.38
89a -7.3317 117a 1.6671 7.13
89a -7.3317 118a 1.8372 1.8

168 singlet∆E (eV): 8.37Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5840 101a 0.3893 5.98
88a -8.5840 103a 0.5296 1.28
89a -7.3317 114a 1.4685 2
89a -7.3317 115a 1.5505 1.04
89a -7.3317 116a 1.5976 4.7
89a -7.3317 117a 1.6671 15.28
89a -7.3317 118a 1.8372 1.28
90a -7.2218 114a 1.4685 1.39
90a -7.2218 118a 1.8372 10
90a -7.2218 119a 1.8719 7.7

169 singlet∆E (eV): 8.38Osc. strength : 3.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 95a -1.6936 1.56
78a -10.7755 95a -1.6936 1.64
79a -10.5214 96a -1.6150 1.04
84a -9.3582 98a -0.2094 1.21
88a -8.5840 102a 0.4437 1.37
89a -7.3317 117a 1.6671 6.61
89a -7.3317 118a 1.8372 3.39
90a -7.2218 115a 1.5505 1.32
90a -7.2218 118a 1.8372 11.25
90a -7.2218 119a 1.8719 3.76

170 singlet∆E (eV): 8.39Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 95a -1.6936 1.45
78a -10.7755 95a -1.6936 3.1
79a -10.5214 96a -1.6150 1.89
84a -9.3582 98a -0.2094 16.1
87a -8.7059 101a 0.3893 1.15
88a -8.5840 101a 0.3893 7.82
89a -7.3317 117a 1.6671 14.91
90a -7.2218 117a 1.6671 3.17
91a -7.2054 115a 1.5505 1.63
91a -7.2054 117a 1.6671 1.45

171 singlet∆E (eV): 8.41Osc. strength : 2.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 97a -0.4496 1.27
84a -9.3582 98a -0.2094 50.98
86a -9.1399 99a 0.0579 1.44
87a -8.7059 101a 0.3893 3.33
88a -8.5840 101a 0.3893 1.79
89a -7.3317 117a 1.6671 1.83
89a -7.3317 119a 1.8719 1.06
92a -7.1120 119a 1.8719 8.02
92a -7.1120 120a 1.9122 5.23
92a -7.1120 121a 2.0070 3.29

172 singlet∆E (eV): 8.42Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 95a -1.6936 1.89
78a -10.7755 95a -1.6936 6.85
79a -10.5214 96a -1.6150 1.92
83a -9.4225 97a -0.4496 1.38
84a -9.3582 98a -0.2094 3.76
85a -9.1903 100a 0.1034 1.11
86a -9.1399 97a -0.4496 1.29
86a -9.1399 99a 0.0579 1.12
86a -9.1399 100a 0.1034 4.63
87a -8.7059 101a 0.3893 39.4

173 singlet∆E (eV): 8.42Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 95a -1.6936 1.86
78a -10.7755 95a -1.6936 16.02
78a -10.7755 96a -1.6150 1.4
79a -10.5214 96a -1.6150 2.13
84a -9.3582 98a -0.2094 5.13
87a -8.7059 101a 0.3893 13.13
88a -8.5840 101a 0.3893 1.82
88a -8.5840 103a 0.5296 1.17
89a -7.3317 117a 1.6671 3.47
89a -7.3317 122a 2.0813 1.15

174 singlet∆E (eV): 8.43Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.3582 98a -0.2094 2.18
86a -9.1399 100a 0.1034 1.95
88a -8.5840 102a 0.4437 1.16
88a -8.5840 104a 0.6154 1.29
89a -7.3317 111a 1.2549 1.37
89a -7.3317 117a 1.6671 3
89a -7.3317 118a 1.8372 1.38
91a -7.2054 117a 1.6671 4.2
91a -7.2054 118a 1.8372 4.1
91a -7.2054 122a 2.0813 1.02

175 singlet∆E (eV): 8.45Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7755 95a -1.6936 13.12
78a -10.7755 96a -1.6150 2.14
83a -9.4225 98a -0.2094 1.78
85a -9.1903 100a 0.1034 1.41
86a -9.1399 100a 0.1034 3.28
87a -8.7059 101a 0.3893 2.44
87a -8.7059 102a 0.4437 28.73
87a -8.7059 103a 0.5296 1.92
87a -8.7059 106a 0.7409 1.18
88a -8.5840 100a 0.1034 1.01

176 singlet∆E (eV): 8.45Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 95a -1.6936 1.99
78a -10.7755 95a -1.6936 26.74
78a -10.7755 96a -1.6150 1.42
80a -10.4535 95a -1.6936 1.02
86a -9.1399 100a 0.1034 2.77
87a -8.7059 102a 0.4437 4.08
88a -8.5840 102a 0.4437 6.85
88a -8.5840 103a 0.5296 1.58
88a -8.5840 104a 0.6154 1.89
89a -7.3317 118a 1.8372 1.49

177 singlet∆E (eV): 8.47Osc. strength : 1.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 98a -0.2094 26.46
83a -9.4225 99a 0.0579 1.36
83a -9.4225 102a 0.4437 1.38
84a -9.3582 98a -0.2094 4.71
86a -9.1399 100a 0.1034 3.14
87a -8.7059 102a 0.4437 2.52
87a -8.7059 103a 0.5296 3.65
88a -8.5840 105a 0.6985 1.7
88a -8.5840 107a 0.7940 2.41
90a -7.2218 119a 1.8719 1.6

178 singlet∆E (eV): 8.47Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 98a -0.2094 18.15
86a -9.1399 100a 0.1034 9.06
87a -8.7059 102a 0.4437 2.97
87a -8.7059 103a 0.5296 3.15
88a -8.5840 103a 0.5296 1.68
89a -7.3317 117a 1.6671 1.32
90a -7.2218 116a 1.5976 1.03
90a -7.2218 117a 1.6671 1.4
90a -7.2218 119a 1.8719 2.92
91a -7.2054 115a 1.5505 1.83

179 singlet∆E (eV): 8.49Osc. strength : 2.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 95a -1.6936 5.62
78a -10.7755 96a -1.6150 6.32
80a -10.4535 96a -1.6150 1.22
86a -9.1399 99a 0.0579 12.75
87a -8.7059 103a 0.5296 7.8
87a -8.7059 104a 0.6154 1.41
87a -8.7059 106a 0.7409 3.95
87a -8.7059 108a 0.8133 1.53
88a -8.5840 102a 0.4437 2.27
88a -8.5840 103a 0.5296 15.04

180 singlet∆E (eV): 8.50Osc. strength : 1.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 98a -0.2094 11.37
84a -9.3582 97a -0.4496 2.01
84a -9.3582 98a -0.2094 1.27
85a -9.1903 99a 0.0579 3.57
86a -9.1399 97a -0.4496 2.13
86a -9.1399 100a 0.1034 36
86a -9.1399 101a 0.3893 1.23
87a -8.7059 101a 0.3893 7.54
87a -8.7059 105a 0.6985 1.01
88a -8.5840 102a 0.4437 5.08

181 singlet∆E (eV): 8.50Osc. strength : 2.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 98a -0.2094 1
86a -9.1399 99a 0.0579 2.3
86a -9.1399 100a 0.1034 3.11
87a -8.7059 101a 0.3893 1.34
89a -7.3317 118a 1.8372 2.41
90a -7.2218 112a 1.3369 1.51
90a -7.2218 114a 1.4685 1.65
90a -7.2218 117a 1.6671 9.52
90a -7.2218 119a 1.8719 7.93
90a -7.2218 120a 1.9122 23.02

182 singlet∆E (eV): 8.50Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 95a -1.6936 1.51
77a -10.9991 95a -1.6936 23.3
78a -10.7755 95a -1.6936 4.61
78a -10.7755 96a -1.6150 11.26
83a -9.4225 98a -0.2094 1.12
86a -9.1399 100a 0.1034 1.54
89a -7.3317 118a 1.8372 8.46
89a -7.3317 119a 1.8719 3.85
89a -7.3317 121a 2.0070 1.17
90a -7.2218 120a 1.9122 2.14

183 singlet∆E (eV): 8.51Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.3296 95a -1.6936 1.1
77a -10.9991 95a -1.6936 12.99
78a -10.7755 96a -1.6150 8.48
85a -9.1903 99a 0.0579 3.57
86a -9.1399 99a 0.0579 11.62
86a -9.1399 104a 0.6154 1.04
87a -8.7059 103a 0.5296 1.65
87a -8.7059 104a 0.6154 1.44
87a -8.7059 106a 0.7409 1.32
88a -8.5840 103a 0.5296 2.13

184 singlet∆E (eV): 8.51Osc. strength : 1.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 97a -0.4496 1.41
82a -9.5669 98a -0.2094 2.24
85a -9.1903 97a -0.4496 1.1
85a -9.1903 99a 0.0579 1.8
85a -9.1903 100a 0.1034 5.54
85a -9.1903 101a 0.3893 1.76
86a -9.1399 99a 0.0579 39.34
86a -9.1399 104a 0.6154 1.43
87a -8.7059 101a 0.3893 4.36
87a -8.7059 103a 0.5296 1.7

185 singlet∆E (eV): 8.53Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 95a -1.6936 2.22
75a -11.6881 94a -2.0930 1.98
75a -11.6881 96a -1.6150 1.12
77a -10.9991 95a -1.6936 4.14
85a -9.1903 99a 0.0579 1.24
85a -9.1903 100a 0.1034 5.44
86a -9.1399 100a 0.1034 1.84
87a -8.7059 103a 0.5296 7.74
87a -8.7059 104a 0.6154 1.01
87a -8.7059 105a 0.6985 6.42

186 singlet∆E (eV): 8.54Osc. strength : 4.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 97a -0.4496 1.16
82a -9.5669 98a -0.2094 1.23
83a -9.4225 98a -0.2094 13.14
85a -9.1903 99a 0.0579 5.63
85a -9.1903 100a 0.1034 1.26
87a -8.7059 102a 0.4437 14.54
87a -8.7059 103a 0.5296 1.96
87a -8.7059 104a 0.6154 1.14
87a -8.7059 105a 0.6985 1.04
88a -8.5840 103a 0.5296 1.29

187 singlet∆E (eV): 8.54Osc. strength : 8.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 98a -0.2094 1.98
87a -8.7059 102a 0.4437 2.08
87a -8.7059 103a 0.5296 2.07
90a -7.2218 119a 1.8719 2.8
90a -7.2218 120a 1.9122 8.37
90a -7.2218 122a 2.0813 1.05
91a -7.2054 113a 1.3707 1.42
91a -7.2054 117a 1.6671 2.88
91a -7.2054 119a 1.8719 10.56
91a -7.2054 120a 1.9122 27.81

188 singlet∆E (eV): 8.55Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.4225 98a -0.2094 5.96
85a -9.1903 100a 0.1034 1
87a -8.7059 101a 0.3893 1.31
87a -8.7059 102a 0.4437 7.07
87a -8.7059 103a 0.5296 8.57
87a -8.7059 106a 0.7409 3.29
88a -8.5840 101a 0.3893 2.33
88a -8.5840 105a 0.6985 8.38
88a -8.5840 108a 0.8133 3.01
89a -7.3317 118a 1.8372 5.4

189 singlet∆E (eV): 8.56Osc. strength : 1.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.1903 97a -0.4496 1.54
85a -9.1903 99a 0.0579 10.16
85a -9.1903 100a 0.1034 36.79
85a -9.1903 104a 0.6154 1.79
86a -9.1399 99a 0.0579 2
87a -8.7059 103a 0.5296 7.27
87a -8.7059 105a 0.6985 4.96
88a -8.5840 104a 0.6154 1.33
88a -8.5840 105a 0.6985 2.87
88a -8.5840 106a 0.7409 12.95

190 singlet∆E (eV): 8.56Osc. strength : 6.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 97a -0.4496 2.5
82a -9.5669 98a -0.2094 5.63
85a -9.1903 99a 0.0579 11.54
85a -9.1903 100a 0.1034 5.92
86a -9.1399 100a 0.1034 2.81
88a -8.5840 104a 0.6154 1.29
88a -8.5840 105a 0.6985 3.37
89a -7.3317 120a 1.9122 1.14
90a -7.2218 118a 1.8372 21.1
90a -7.2218 119a 1.8719 9.25

191 singlet∆E (eV): 8.58Osc. strength : 6.88E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 95a -1.6936 1.13
78a -10.7755 96a -1.6150 1.13
82a -9.5669 97a -0.4496 1.75
82a -9.5669 98a -0.2094 2.09
85a -9.1903 99a 0.0579 17.95
87a -8.7059 102a 0.4437 1.78
87a -8.7059 103a 0.5296 2.93
87a -8.7059 105a 0.6985 1.85
87a -8.7059 107a 0.7940 2.83
88a -8.5840 104a 0.6154 15.29

192 singlet∆E (eV): 8.58Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 95a -1.6936 19.33
77a -10.9991 96a -1.6150 1.24
78a -10.7755 95a -1.6936 9.15
78a -10.7755 96a -1.6150 47.06
88a -8.5840 104a 0.6154 3.06

193 singlet∆E (eV): 8.58Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9991 95a -1.6936 2.4
78a -10.7755 96a -1.6150 3.28
82a -9.5669 97a -0.4496 2.28
82a -9.5669 98a -0.2094 4.42
85a -9.1903 99a 0.0579 2.77
85a -9.1903 100a 0.1034 14.57
86a -9.1399 100a 0.1034 2.71
87a -8.7059 103a 0.5296 2.62
88a -8.5840 104a 0.6154 6.35
88a -8.5840 105a 0.6985 1.13

194 singlet∆E (eV): 8.60Osc. strength : 8.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 95a -1.6936 1.38
77a -10.9991 95a -1.6936 1.13
82a -9.5669 98a -0.2094 4
85a -9.1903 99a 0.0579 3.52
86a -9.1399 100a 0.1034 1.26
87a -8.7059 104a 0.6154 9.16
87a -8.7059 106a 0.7409 1.62
88a -8.5840 104a 0.6154 3.58
88a -8.5840 105a 0.6985 9.25
88a -8.5840 107a 0.7940 10.33

195 singlet∆E (eV): 8.60Osc. strength : 5.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 95a -1.6936 4.15
75a -11.6881 94a -2.0930 2.36
75a -11.6881 96a -1.6150 1.39
78a -10.7755 96a -1.6150 1.01
87a -8.7059 103a 0.5296 3.17
87a -8.7059 105a 0.6985 1.46
88a -8.5840 104a 0.6154 3.13
88a -8.5840 106a 0.7409 5.36
89a -7.3317 118a 1.8372 7.44
89a -7.3317 119a 1.8719 14.66

196 singlet∆E (eV): 8.61Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 94a -2.0930 1.92
74a -11.7033 95a -1.6936 14.45
75a -11.6881 94a -2.0930 9.51
75a -11.6881 96a -1.6150 6.99
76a -11.3296 95a -1.6936 1.62
77a -10.9991 96a -1.6150 7.24
78a -10.7755 95a -1.6936 1.36
78a -10.7755 96a -1.6150 2.1
82a -9.5669 98a -0.2094 1.48
87a -8.7059 104a 0.6154 3.03

197 singlet∆E (eV): 8.63Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 97a -0.4496 12.11
82a -9.5669 98a -0.2094 51.8
82a -9.5669 102a 0.4437 1.62
84a -9.3582 99a 0.0579 2.04
85a -9.1903 99a 0.0579 6.81
85a -9.1903 101a 0.3893 2.21
85a -9.1903 102a 0.4437 2.64
86a -9.1399 99a 0.0579 1.83
89a -7.3317 118a 1.8372 1.1
92a -7.1120 123a 2.1904 1.26

198 singlet∆E (eV): 8.63Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 94a -2.0930 1.83
74a -11.7033 96a -1.6150 3.14
75a -11.6881 94a -2.0930 3.99
75a -11.6881 95a -1.6936 5.36
75a -11.6881 96a -1.6150 5.6
77a -10.9991 95a -1.6936 1.5
77a -10.9991 96a -1.6150 9.36
82a -9.5669 98a -0.2094 1.68
87a -8.7059 104a 0.6154 2.71
87a -8.7059 107a 0.7940 1.08

199 singlet∆E (eV): 8.63Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.5669 98a -0.2094 1.39
87a -8.7059 104a 0.6154 1.49
88a -8.5840 107a 0.7940 3.28
89a -7.3317 121a 2.0070 1.36
90a -7.2218 118a 1.8372 3.08
90a -7.2218 119a 1.8719 2.09
90a -7.2218 120a 1.9122 1.8
90a -7.2218 121a 2.0070 6.19
90a -7.2218 123a 2.1904 2.28
91a -7.2054 113a 1.3707 1.19

200 singlet∆E (eV): 8.65Osc. strength : 2.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.7033 94a -2.0930 1.66
74a -11.7033 95a -1.6936 2.7
74a -11.7033 96a -1.6150 1.52
75a -11.6881 95a -1.6936 1.88
77a -10.9991 96a -1.6150 6.64
88a -8.5840 107a 0.7940 1.04
89a -7.3317 118a 1.8372 5.3
89a -7.3317 120a 1.9122 3.09
89a -7.3317 121a 2.0070 1.7
89a -7.3317 122a 2.0813 1.3

Final results

Total Energy -1781.34037931 Eh
Final Single Point Energy -1781.25594284
CPCM Dielectric -0.37988521 Eh
Nuclear Repulsion 2383.68521843 Eh

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