GENERAL INFO

Title: /Principal_dataset/3e 3e-f_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328800
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H16N6O2S2
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 0

Bond distances

Atom1 Atom2 Distance
S1 C22 1.666155
S2 C20 1.665937
C3 H42 1.094436
C3 H41 1.093907
C3 H40 1.091592
C3 C11 1.496790
N4 H30 1.023251
N4 H29 1.008050
N4 C23 1.326484
N5 C17 1.331905
N5 H32 1.008873
N5 H31 1.018065
O6 C26 1.242644
O7 C16 1.241504
C8 C12 1.522179
C8 H35 1.094888
C8 C15 1.511796
C8 C25 1.507114
C9 C10 1.390236
C9 H36 1.085811
C9 C11 1.388899
C10 H37 1.084012
C10 C12 1.387052
C11 C13 1.395410
C12 C14 1.394240
C13 H38 1.086183
C13 C14 1.382790
C14 H39 1.085391
C15 C17 1.386650
C15 C16 1.411894
C16 N18 1.392677
C17 N19 1.369813
N18 H34 1.012160
N18 C20 1.343633
N19 C20 1.351753
N19 H28 1.012054
N21 H27 1.012592
N21 C23 1.371865
N21 C22 1.351320
C22 N24 1.345039
C23 C25 1.385871
N24 C26 1.391386
N24 H33 1.012224
C25 C26 1.412936

Solvation input

CPCM Dielectric -0.06961212Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1893.50244579 Eh
Nuclear Repulsion 2653.72006315 Eh
Electronic Energy -4547.22250894 Eh
One Electron Energy -7869.45990580 Eh
Two Electron Energy 3322.23739686 Eh
Potential Energy -3779.95437558 Eh
Kinetic Energy 1886.45192979 Eh
Virial Ratio 2.00373745

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.04508 5.20405 0.15897
y 18.19062 -17.97964 0.21098
z 11.62430 -11.31886 0.30544
μ [Debye] 1.02646

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 -69.585919 0.00 0 0.0000
1 singlet -69.434507 4.12 33231 300.926 9.29E-04 9.55E-02 -2.83E-03 -9.01E-03 9.59E-02
2 singlet -69.434372 4.12 33261 300.659 2.41E-04 -3.59E-02 -3.24E-02 -6.32E-03 4.88E-02
3 singlet -69.429699 4.25 34286 291.666 4.61E-01 -2.05 -4.34E-01 -1.86E-01 2.10
4 singlet -69.419886 4.52 36440 274.427 2.39E-02 1.77E-01 -3.28E-01 -2.76E-01 4.65E-01
5 singlet -69.416717 4.60 37135 269.288 5.91E-02 1.75E-01 -4.33E-01 -5.52E-01 7.23E-01
6 singlet -69.410413 4.78 38519 259.614 1.96E-01 3.79E-01 -7.37E-01 -9.94E-01 1.29
7 singlet -69.409858 4.79 38641 258.796 1.32E-01 1.08E-01 1.00 -3.35E-01 1.06
8 singlet -69.406687 4.88 39337 254.218 1.12E-01 -9.20E-01 1.58E-01 -2.66E-01 9.71E-01
9 singlet -69.403469 4.96 40043 249.734 1.49E-01 1.06 3.06E-01 5.34E-02 1.10
10 singlet -69.401687 5.01 40434 247.318 5.86E-02 1.65E-01 -3.83E-01 -5.50E-01 6.90E-01
11 singlet -69.400473 5.05 40701 245.699 1.76E-02 -2.45E-01 -2.58E-01 1.24E-01 3.77E-01
12 singlet -69.398989 5.09 41026 243.748 1.34E-03 8.35E-02 4.87E-02 3.80E-02 1.03E-01
13 singlet -69.397486 5.13 41356 241.805 1.04E-02 -2.27E-01 -1.75E-01 -8.24E-03 2.87E-01
14 singlet -69.397075 5.14 41446 241.279 1.37E-03 1.02E-01 -1.65E-02 1.16E-02 1.04E-01
15 singlet -69.396502 5.15 41572 240.549 6.89E-03 1.14E-01 -2.02E-01 2.47E-02 2.33E-01
16 singlet -69.395421 5.18 41809 239.184 2.92E-02 -4.35E-01 -1.54E-01 -1.28E-01 4.79E-01
17 singlet -69.394404 5.21 42033 237.913 1.68E-03 -3.46E-02 -4.38E-02 -1.00E-01 1.14E-01
18 singlet -69.393083 5.25 42323 236.283 4.26E-02 -5.52E-01 -1.61E-01 1.28E-02 5.76E-01
19 singlet -69.392335 5.27 42487 235.370 6.74E-03 -2.02E-01 -1.82E-02 1.05E-01 2.28E-01
20 singlet -69.391401 5.29 42692 234.241 2.09E-02 3.90E-01 -6.65E-02 6.86E-02 4.02E-01
21 singlet -69.390887 5.31 42804 233.623 4.13E-03 1.16E-01 1.23E-01 5.35E-02 1.78E-01
22 singlet -69.389136 5.35 43189 231.544 2.52E-01 1.25 5.55E-01 1.84E-01 1.38
23 singlet -69.387916 5.39 43457 230.117 2.75E-02 9.14E-02 -3.17E-01 -3.15E-01 4.56E-01
24 singlet -69.386614 5.42 43742 228.615 3.74E-03 3.74E-02 1.50E-01 6.33E-02 1.67E-01
25 singlet -69.383935 5.50 44330 225.582 1.08E-01 -6.41E-01 3.09E-01 5.47E-01 8.97E-01
26 singlet -69.382935 5.52 44550 224.471 7.03E-02 5.04E-01 3.72E-01 3.56E-01 7.21E-01
27 singlet -69.380694 5.58 45041 222.020 4.92E-03 1.29E-01 1.47E-02 1.37E-01 1.89E-01
28 singlet -69.379274 5.62 45353 220.494 6.82E-03 -1.32E-01 -2.77E-02 1.76E-01 2.22E-01
29 singlet -69.379077 5.63 45396 220.284 2.18E-02 -1.22E-01 3.78E-01 -1.14E-03 3.97E-01
30 singlet -69.378634 5.64 45494 219.813 9.16E-02 -3.39E-02 5.76E-01 -5.73E-01 8.14E-01
31 singlet -69.378013 5.66 45630 219.157 1.65E-02 3.93E-02 3.35E-01 7.42E-02 3.45E-01
32 singlet -69.377816 5.66 45673 218.949 1.62E-02 7.83E-02 2.26E-01 -2.44E-01 3.41E-01
33 singlet -69.376199 5.71 46028 217.261 1.33E-02 -2.65E-02 2.60E-01 1.65E-01 3.09E-01
34 singlet -69.375835 5.72 46108 216.885 5.99E-03 -1.45E-01 1.21E-01 8.37E-02 2.06E-01
35 singlet -69.375136 5.74 46261 216.165 1.08E-02 1.68E-01 2.20E-01 -6.36E-03 2.77E-01
36 singlet -69.374648 5.75 46368 215.666 2.72E-03 -4.56E-02 -1.27E-01 3.18E-02 1.38E-01
37 singlet -69.373838 5.77 46546 214.843 5.42E-03 -6.87E-02 -9.96E-02 -1.53E-01 1.95E-01
38 singlet -69.373678 5.78 46581 214.680 9.53E-03 1.64E-01 -1.19E-01 1.61E-01 2.59E-01
39 singlet -69.371981 5.82 46954 212.978 2.71E-02 2.84E-01 -2.47E-01 -2.18E-01 4.35E-01
40 singlet -69.371789 5.83 46996 212.786 2.85E-02 -3.99E-01 -1.99E-01 -1.39E-02 4.46E-01
41 singlet -69.369941 5.88 47402 210.966 2.81E-03 -1.03E-01 -9.36E-02 6.98E-03 1.39E-01
42 singlet -69.369315 5.89 47539 210.356 2.35E-02 5.26E-02 4.00E-01 -1.89E-02 4.04E-01
43 singlet -69.369081 5.90 47590 210.129 3.85E-02 -9.19E-02 4.11E-01 -2.98E-01 5.16E-01
44 singlet -69.367482 5.94 47941 208.591 4.38E-02 1.56E-01 -3.28E-01 4.10E-01 5.48E-01
45 singlet -69.366077 5.98 48250 207.258 6.44E-02 1.37E-01 -2.43E-01 6.01E-01 6.63E-01
46 singlet -69.365840 5.99 48302 207.035 8.06E-02 -2.55E-01 6.89E-01 -9.45E-02 7.41E-01
47 singlet -69.364632 6.02 48567 205.905 7.31E-03 7.24E-02 -1.80E-01 1.09E-01 2.22E-01
48 singlet -69.363861 6.04 48736 205.189 4.69E-03 1.33E-01 -7.81E-02 -8.85E-02 1.78E-01
49 singlet -69.363258 6.06 48868 204.634 3.03E-02 5.82E-02 -3.48E-01 2.81E-01 4.52E-01
50 singlet -69.363077 6.06 48908 204.467 7.79E-03 -1.23E-01 -1.92E-01 1.51E-02 2.29E-01
51 singlet -69.362908 6.07 48945 204.312 1.57E-02 9.04E-02 -3.05E-01 6.66E-02 3.25E-01
52 singlet -69.362483 6.08 49038 203.924 4.89E-03 -1.29E-01 1.25E-01 -1.93E-02 1.81E-01
53 singlet -69.361838 6.10 49180 203.337 1.75E-02 -8.12E-02 3.19E-01 9.19E-02 3.42E-01
54 singlet -69.361389 6.11 49279 202.930 1.42E-02 -9.27E-02 2.57E-01 -1.42E-01 3.08E-01
55 singlet -69.360593 6.13 49453 202.213 3.96E-03 -3.82E-02 -1.13E-03 1.57E-01 1.62E-01
56 singlet -69.360453 6.14 49484 202.088 8.61E-03 2.08E-01 2.24E-02 -1.15E-01 2.39E-01
57 singlet -69.359696 6.16 49650 201.412 1.36E-02 -1.20E-01 1.66E-01 2.20E-01 3.01E-01
58 singlet -69.358325 6.19 49951 200.199 2.42E-03 4.62E-02 -1.16E-01 1.49E-02 1.26E-01
59 singlet -69.358095 6.20 50001 199.997 8.04E-03 1.42E-01 3.33E-02 -1.77E-01 2.30E-01
60 singlet -69.357164 6.22 50206 199.183 3.33E-03 -5.94E-02 -1.13E-02 -1.34E-01 1.47E-01
61 singlet -69.356697 6.24 50308 198.776 6.07E-03 -1.49E-02 -9.54E-02 1.74E-01 1.99E-01
62 singlet -69.356294 6.25 50397 198.428 2.19E-02 -2.73E-01 -2.36E-01 -1.10E-01 3.78E-01
63 singlet -69.355865 6.26 50491 198.058 1.52E-02 -1.40E-01 2.51E-01 1.28E-01 3.14E-01
64 singlet -69.355643 6.27 50540 197.867 1.23E-02 -9.17E-02 1.30E-01 -2.34E-01 2.83E-01
65 singlet -69.355545 6.27 50561 197.783 5.21E-03 -1.80E-01 -1.51E-02 3.49E-02 1.84E-01
66 singlet -69.354611 6.29 50766 196.984 9.92E-03 8.68E-03 1.94E-01 1.62E-01 2.53E-01
67 singlet -69.353699 6.32 50966 196.211 2.29E-02 1.37E-01 -2.08E-01 -2.93E-01 3.85E-01
68 singlet -69.353342 6.33 51045 195.909 2.77E-03 8.14E-02 8.82E-02 5.90E-02 1.33E-01
69 singlet -69.353132 6.33 51091 195.733 1.41E-02 -2.47E-01 6.92E-02 -1.57E-01 3.01E-01
70 singlet -69.352192 6.36 51297 194.945 2.09E-03 2.67E-02 -1.22E-02 1.12E-01 1.15E-01
71 singlet -69.351784 6.37 51386 194.606 4.15E-03 5.43E-02 4.48E-02 1.47E-01 1.63E-01
72 singlet -69.351435 6.38 51463 194.316 2.00E-03 -9.26E-02 6.48E-02 -4.85E-03 1.13E-01
73 singlet -69.350812 6.40 51600 193.801 2.90E-03 4.62E-02 1.13E-01 6.01E-02 1.36E-01
74 singlet -69.350214 6.41 51731 193.309 4.56E-02 2.62E-01 -4.55E-01 -1.19E-01 5.38E-01
75 singlet -69.350140 6.42 51747 193.249 4.67E-02 -4.07E-01 -3.51E-01 -9.01E-02 5.45E-01
76 singlet -69.349825 6.42 51816 192.991 2.49E-03 -4.35E-02 -1.33E-02 -1.17E-01 1.25E-01
77 singlet -69.349260 6.44 51940 192.530 1.27E-03 6.00E-02 -2.85E-02 -6.04E-02 8.98E-02
78 singlet -69.349061 6.45 51984 192.368 6.47E-03 -9.01E-02 1.14E-01 1.40E-01 2.02E-01
79 singlet -69.347097 6.50 52415 190.786 9.14E-04 -6.08E-02 -2.60E-02 3.69E-02 7.58E-02
80 singlet -69.346856 6.51 52468 190.594 3.28E-03 1.21E-01 -3.15E-02 -7.01E-02 1.43E-01
81 singlet -69.346231 6.52 52605 190.097 1.35E-03 4.36E-02 6.17E-02 5.28E-02 9.22E-02
82 singlet -69.345522 6.54 52761 189.536 2.44E-02 3.63E-01 1.40E-01 -2.17E-02 3.90E-01
83 singlet -69.345145 6.55 52844 189.240 4.84E-03 9.37E-02 -1.67E-02 -1.45E-01 1.73E-01
84 singlet -69.344938 6.56 52889 189.077 1.42E-02 -3.81E-02 -2.88E-01 -6.57E-02 2.98E-01
85 singlet -69.344305 6.57 53028 188.581 1.17E-02 2.41E-01 3.22E-02 1.15E-01 2.69E-01
86 singlet -69.343394 6.60 53228 187.874 3.44E-02 -4.51E-01 -8.35E-02 -4.27E-02 4.61E-01
87 singlet -69.342955 6.61 53324 187.534 1.94E-02 2.10E-01 -2.33E-01 -1.45E-01 3.46E-01
88 singlet -69.342293 6.63 53470 187.024 2.65E-01 -1.21 3.32E-02 -4.08E-01 1.27
89 singlet -69.341560 6.65 53630 186.463 2.05E-02 -1.28E-01 3.17E-01 -9.10E-02 3.54E-01
90 singlet -69.341486 6.65 53647 186.407 3.37E-03 -7.59E-02 6.09E-02 -1.05E-01 1.43E-01
91 singlet -69.340743 6.67 53810 185.842 1.88E-02 1.20E-01 3.17E-01 -4.85E-03 3.40E-01
92 singlet -69.340101 6.69 53951 185.357 2.45E-02 -3.58E-02 3.83E-01 -4.03E-02 3.86E-01
93 singlet -69.339407 6.71 54103 184.834 5.44E-02 -1.46E-02 -5.39E-01 2.00E-01 5.75E-01
94 singlet -69.339224 6.71 54143 184.698 1.01E-03 7.63E-02 -1.02E-02 -1.51E-02 7.85E-02
95 singlet -69.338526 6.73 54296 184.177 6.96E-02 3.85E-01 2.23E-01 -4.73E-01 6.49E-01
96 singlet -69.337714 6.75 54475 183.574 6.27E-01 8.31E-02 1.66 -1.00 1.94
97 singlet -69.337497 6.76 54522 183.414 8.45E-02 4.02E-02 7.06E-01 -9.50E-02 7.14E-01
98 singlet -69.337140 6.77 54601 183.150 3.64E-02 -3.52E-01 -2.31E-01 -2.04E-01 4.68E-01
99 singlet -69.336758 6.78 54684 182.870 1.02E-02 1.90E-01 -9.71E-02 -1.25E-01 2.48E-01
100 singlet -69.336201 6.80 54807 182.461 9.73E-02 2.05E-02 -6.12E-01 4.57E-01 7.64E-01
101 singlet -69.335970 6.80 54857 182.293 7.23E-02 -4.06E-01 -4.27E-01 2.93E-01 6.58E-01
102 singlet -69.335698 6.81 54917 182.095 6.57E-02 -4.88E-01 3.40E-01 -1.98E-01 6.27E-01
103 singlet -69.335524 6.81 54955 181.968 1.45E-02 1.79E-01 -1.31E-01 1.93E-01 2.95E-01
104 singlet -69.335487 6.81 54963 181.942 4.02E-02 -1.72E-02 -3.75E-01 3.16E-01 4.90E-01
105 singlet -69.335066 6.83 55056 181.636 3.02E-03 4.12E-03 1.19E-01 -6.08E-02 1.34E-01
106 singlet -69.334772 6.83 55120 181.424 1.08E-02 1.25E-02 1.98E-01 1.58E-01 2.54E-01
107 singlet -69.334283 6.85 55228 181.071 9.93E-03 -1.61E-01 -1.81E-01 -7.59E-03 2.43E-01
108 singlet -69.333638 6.86 55369 180.608 2.77E-02 -1.94E-01 3.55E-01 -2.08E-02 4.06E-01
109 singlet -69.333425 6.87 55416 180.456 1.43E-02 -2.89E-01 1.16E-02 -3.33E-02 2.91E-01
110 singlet -69.333164 6.88 55473 180.270 3.85E-02 -2.06E-02 -4.37E-01 1.91E-01 4.78E-01
111 singlet -69.332937 6.88 55523 180.107 4.95E-03 1.61E-02 4.76E-03 1.70E-01 1.71E-01
112 singlet -69.332676 6.89 55580 179.922 2.96E-02 -3.32E-01 2.81E-02 2.54E-01 4.19E-01
113 singlet -69.331962 6.91 55737 179.416 5.10E-02 -2.83E-01 2.76E-01 -3.80E-01 5.49E-01
114 singlet -69.331847 6.91 55762 179.335 7.16E-02 -4.24E-01 3.77E-01 3.17E-01 6.50E-01
115 singlet -69.331622 6.92 55812 179.176 3.96E-01 4.78E-01 -1.40 -3.50E-01 1.52
116 singlet -69.331237 6.93 55896 178.905 3.61E-02 7.34E-02 -3.19E-01 3.24E-01 4.61E-01
117 singlet -69.331076 6.93 55931 178.792 2.07E-01 3.40E-01 1.52E-01 1.03 1.10
118 singlet -69.330364 6.95 56088 178.294 8.03E-02 2.08E-01 -6.54E-01 -1.54E-02 6.86E-01
119 singlet -69.330301 6.96 56101 178.250 1.38E-01 1.75E-01 -7.85E-01 -4.04E-01 9.00E-01
120 singlet -69.330016 6.96 56164 178.052 2.64E-01 2.76E-01 -1.06 -5.88E-01 1.24
121 singlet -69.329913 6.97 56187 177.980 7.95E-03 -2.22E-02 -1.06E-01 -1.86E-01 2.15E-01
122 singlet -69.329748 6.97 56223 177.865 9.90E-02 2.34E-01 -7.19E-01 8.33E-02 7.61E-01
123 singlet -69.329049 6.99 56376 177.381 3.30E-02 6.97E-02 -7.37E-02 4.27E-01 4.39E-01
124 singlet -69.328778 7.00 56436 177.194 1.73E-03 -1.80E-02 -8.06E-02 5.72E-02 1.00E-01
125 singlet -69.328275 7.01 56546 176.849 1.44E-02 -6.59E-03 1.15E-01 -2.65E-01 2.89E-01
126 singlet -69.327037 7.04 56818 176.003 2.50E-02 1.63E-01 3.00E-01 -1.67E-01 3.81E-01
127 singlet -69.326710 7.05 56890 175.781 2.59E-02 -1.92E-01 2.49E-01 2.25E-01 3.87E-01
128 singlet -69.326565 7.06 56922 175.682 5.47E-03 -4.32E-02 1.67E-01 4.22E-02 1.77E-01
129 singlet -69.325787 7.08 57092 175.157 1.42E-02 -9.56E-02 -2.65E-01 -4.82E-02 2.86E-01
130 singlet -69.325002 7.10 57265 174.630 5.82E-03 -9.87E-02 -9.68E-02 -1.19E-01 1.82E-01
131 singlet -69.324696 7.11 57332 174.426 5.79E-02 5.68E-01 -2.48E-02 9.41E-02 5.76E-01
132 singlet -69.324225 7.12 57435 174.112 1.48E-02 -1.24E-01 -1.19E-01 -2.35E-01 2.91E-01
133 singlet -69.323467 7.14 57601 173.609 2.01E-02 5.68E-02 -3.01E-02 -3.33E-01 3.39E-01
134 singlet -69.323292 7.15 57640 173.493 1.20E-02 -1.36E-01 -2.23E-01 1.57E-02 2.62E-01
135 singlet -69.322704 7.16 57769 173.105 1.43E-02 -1.73E-01 1.85E-01 1.30E-01 2.85E-01
136 singlet -69.322678 7.16 57774 173.089 7.40E-03 -1.75E-01 -8.12E-02 6.97E-02 2.05E-01
137 singlet -69.322430 7.17 57829 172.926 2.43E-03 -1.36E-03 1.10E-01 -4.01E-02 1.17E-01
138 singlet -69.322174 7.18 57885 172.757 8.90E-04 8.21E-03 4.05E-02 5.78E-02 7.11E-02
139 singlet -69.321179 7.20 58104 172.108 1.03E-02 -8.10E-02 -4.52E-02 -2.23E-01 2.42E-01
140 singlet -69.321110 7.21 58119 172.064 1.47E-02 -2.12E-01 1.63E-01 -1.08E-01 2.88E-01
141 singlet -69.320722 7.22 58204 171.812 7.28E-03 1.77E-01 -2.69E-02 -9.56E-02 2.03E-01
142 singlet -69.320383 7.23 58278 171.592 8.86E-02 -6.20E-01 -3.34E-01 -6.30E-02 7.07E-01
143 singlet -69.319825 7.24 58401 171.233 2.53E-03 7.37E-02 5.77E-02 -7.41E-02 1.19E-01
144 singlet -69.318846 7.27 58616 170.605 2.12E-03 -2.77E-02 -9.46E-02 4.71E-02 1.09E-01
145 singlet -69.318439 7.28 58705 170.345 6.03E-03 -3.48E-02 -2.03E-02 1.79E-01 1.83E-01
146 singlet -69.318303 7.28 58735 170.259 9.40E-04 -1.42E-02 -6.06E-02 -3.72E-02 7.25E-02
147 singlet -69.318100 7.29 58779 170.130 4.51E-02 -2.95E-01 -3.56E-01 1.96E-01 5.02E-01
148 singlet -69.317874 7.29 58829 169.986 1.66E-02 -2.94E-01 -2.81E-02 -7.34E-02 3.05E-01
149 singlet -69.317476 7.30 58916 169.734 2.19E-03 -1.09E-01 -1.87E-02 -3.55E-03 1.10E-01
150 singlet -69.317091 7.32 59001 169.491 2.24E-03 -7.74E-02 7.00E-02 -4.03E-02 1.11E-01
151 singlet -69.316900 7.32 59043 169.371 1.95E-02 -2.72E-01 1.64E-01 8.89E-02 3.30E-01
152 singlet -69.316597 7.33 59109 169.180 8.25E-04 -2.33E-02 -6.08E-02 -1.88E-02 6.78E-02
153 singlet -69.315987 7.35 59243 168.798 1.48E-02 -8.75E-02 2.50E-01 -1.09E-01 2.87E-01
154 singlet -69.315853 7.35 59272 168.714 5.29E-03 -7.67E-02 -1.26E-01 -8.73E-02 1.71E-01
155 singlet -69.315640 7.35 59319 168.581 5.35E-03 9.63E-02 4.62E-02 -1.35E-01 1.72E-01
156 singlet -69.315529 7.36 59344 168.512 1.63E-02 -5.40E-02 -2.12E-01 -2.06E-01 3.00E-01
157 singlet -69.315286 7.36 59397 168.361 1.40E-02 -1.41E-01 1.80E-01 -1.59E-01 2.79E-01
158 singlet -69.315026 7.37 59454 168.199 3.56E-03 -4.18E-02 1.18E-01 -6.35E-02 1.40E-01
159 singlet -69.314929 7.37 59475 168.139 7.95E-02 -9.98E-02 6.35E-01 1.64E-01 6.63E-01
160 singlet -69.314449 7.39 59581 167.842 3.18E-03 1.29E-01 -1.20E-02 2.61E-02 1.32E-01
161 singlet -69.314167 7.39 59643 167.667 2.06E-02 1.65E-01 -2.90E-01 -4.49E-02 3.37E-01
162 singlet -69.313939 7.40 59693 167.527 6.22E-03 4.72E-02 -6.15E-03 -1.79E-01 1.85E-01
163 singlet -69.313570 7.41 59774 167.300 5.20E-03 7.52E-02 -1.41E-01 5.51E-02 1.69E-01
164 singlet -69.313475 7.41 59794 167.242 4.36E-03 8.72E-02 -8.64E-02 -9.47E-02 1.55E-01
165 singlet -69.313172 7.42 59861 167.056 1.05E-02 -2.17E-02 2.26E-01 -7.71E-02 2.40E-01
166 singlet -69.312994 7.43 59900 166.947 2.01E-02 7.57E-03 -2.82E-01 1.74E-01 3.32E-01
167 singlet -69.312784 7.43 59946 166.818 4.07E-03 1.94E-02 -1.20E-01 8.61E-02 1.49E-01
168 singlet -69.312469 7.44 60015 166.627 1.86E-02 -2.77E-01 1.23E-01 -1.00E-01 3.19E-01
169 singlet -69.312159 7.45 60083 166.437 4.41E-03 -6.62E-02 1.20E-01 -7.20E-02 1.55E-01
170 singlet -69.311969 7.45 60125 166.322 2.11E-02 9.22E-02 3.03E-01 1.24E-01 3.40E-01
171 singlet -69.311863 7.46 60148 166.258 4.62E-04 5.00E-02 -6.80E-04 4.40E-03 5.02E-02
172 singlet -69.311779 7.46 60167 166.207 9.95E-03 2.26E-01 -2.68E-02 4.77E-02 2.33E-01
173 singlet -69.311052 7.48 60326 165.767 1.75E-03 3.71E-02 -9.03E-02 -6.64E-03 9.78E-02
174 singlet -69.310696 7.49 60404 165.553 9.41E-03 2.63E-02 1.30E-01 -1.83E-01 2.26E-01
175 singlet -69.310450 7.50 60458 165.405 3.49E-03 -2.75E-02 -1.11E-01 7.69E-02 1.38E-01
176 singlet -69.310182 7.50 60517 165.244 1.06E-02 5.11E-02 -1.80E-01 1.50E-01 2.40E-01
177 singlet -69.309963 7.51 60565 165.113 4.06E-03 -5.24E-02 -1.12E-02 1.38E-01 1.48E-01
178 singlet -69.309688 7.52 60626 164.949 6.19E-03 -1.54E-01 3.26E-02 -9.37E-02 1.83E-01
179 singlet -69.309449 7.52 60678 164.806 3.02E-02 3.17E-01 -2.10E-01 -1.38E-01 4.05E-01
180 singlet -69.309124 7.53 60749 164.613 2.47E-02 6.75E-02 3.00E-01 1.98E-01 3.66E-01
181 singlet -69.308868 7.54 60805 164.461 2.63E-03 5.64E-02 2.93E-02 -1.00E-01 1.19E-01
182 singlet -69.308777 7.54 60825 164.407 1.20E-02 -1.96E-01 1.62E-01 1.94E-02 2.55E-01
183 singlet -69.308488 7.55 60889 164.235 2.79E-02 -3.85E-02 -3.53E-01 1.57E-01 3.88E-01
184 singlet -69.307904 7.57 61017 163.891 6.27E-02 -4.89E-01 -3.03E-01 -8.62E-02 5.81E-01
185 singlet -69.306998 7.59 61216 163.358 2.35E-03 -5.86E-02 -3.53E-02 -8.94E-02 1.12E-01
186 singlet -69.306776 7.60 61265 163.228 1.93E-02 3.00E-01 -7.79E-02 8.89E-02 3.22E-01
187 singlet -69.306583 7.60 61307 163.115 3.63E-03 1.22E-02 -2.43E-02 1.36E-01 1.39E-01
188 singlet -69.306474 7.60 61331 163.052 1.49E-03 5.51E-02 -2.61E-02 -6.54E-02 8.94E-02
189 singlet -69.306200 7.61 61391 162.892 2.60E-02 3.54E-01 1.09E-01 4.25E-02 3.73E-01
190 singlet -69.305906 7.62 61455 162.721 2.58E-02 2.97E-01 1.53E-01 1.63E-01 3.72E-01
191 singlet -69.305829 7.62 61472 162.676 5.05E-03 1.43E-01 6.29E-02 -5.06E-02 1.64E-01
192 singlet -69.305581 7.63 61527 162.532 2.52E-02 3.55E-01 5.17E-02 7.83E-02 3.67E-01
193 singlet -69.305082 7.64 61636 162.244 9.36E-03 1.14E-01 1.87E-01 3.95E-02 2.23E-01
194 singlet -69.304534 7.66 61757 161.927 2.94E-03 7.19E-02 -4.91E-02 8.99E-02 1.25E-01
195 singlet -69.304374 7.66 61792 161.836 9.24E-04 2.13E-02 5.68E-02 3.51E-02 7.01E-02
196 singlet -69.303881 7.67 61900 161.552 3.89E-03 -1.38E-01 -3.08E-02 2.45E-02 1.43E-01
197 singlet -69.303698 7.68 61940 161.448 1.86E-03 5.79E-03 8.36E-02 -5.35E-02 9.95E-02
198 singlet -69.303379 7.69 62010 161.266 1.85E-02 -3.12E-01 2.06E-02 7.68E-03 3.13E-01
199 singlet -69.303040 7.70 62085 161.072 9.77E-04 -5.67E-02 3.21E-02 -3.05E-02 7.19E-02
200 singlet -69.302652 7.71 62170 160.852 2.49E-03 1.04E-01 4.31E-02 -2.28E-02 1.14E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.12Osc. strength : 9.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 101a -1.1054 3.55
96a -6.7805 102a -0.8917 3.64
97a -6.7024 101a -1.1054 1.97
97a -6.7024 102a -0.8917 34.04
97a -6.7024 103a -0.7086 1.88
98a -6.6910 101a -1.1054 50.01
99a -6.5059 101a -1.1054 2.91

2 singlet∆E (eV): 4.12Osc. strength : 2.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 101a -1.1054 6.36
96a -6.7805 102a -0.8917 2.42
97a -6.7024 101a -1.1054 49.62
97a -6.7024 102a -0.8917 1.4
98a -6.6910 102a -0.8917 33.49
98a -6.6910 103a -0.7086 1.97
99a -6.5059 102a -0.8917 1.66

3 singlet∆E (eV): 4.25Osc. strength : 4.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.1074 101a -1.1054 96.16

4 singlet∆E (eV): 4.52Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.5059 101a -1.1054 1.26
100a -6.1074 102a -0.8917 37.14
100a -6.1074 103a -0.7086 56.48

5 singlet∆E (eV): 4.60Osc. strength : 5.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.1074 102a -0.8917 57.34
100a -6.1074 103a -0.7086 37.56

6 singlet∆E (eV): 4.78Osc. strength : 1.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 101a -1.1054 3.14
98a -6.6910 101a -1.1054 1.3
99a -6.5059 101a -1.1054 84.17
100a -6.1074 102a -0.8917 1.45
100a -6.1074 104a -0.5073 4.6

7 singlet∆E (eV): 4.79Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.59
90a -8.3926 102a -0.8917 1.25
93a -7.4010 103a -0.7086 2.66
99a -6.5059 101a -1.1054 4.89
99a -6.5059 102a -0.8917 1.09
100a -6.1074 104a -0.5073 82.54

8 singlet∆E (eV): 4.88Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1150 104a -0.5073 1.23
99a -6.5059 102a -0.8917 47.46
99a -6.5059 103a -0.7086 44.37

9 singlet∆E (eV): 4.96Osc. strength : 1.49E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -6.6910 102a -0.8917 1.92
98a -6.6910 103a -0.7086 1.41
99a -6.5059 102a -0.8917 41.57
99a -6.5059 103a -0.7086 42.79
99a -6.5059 104a -0.5073 2.11
100a -6.1074 104a -0.5073 2.21

10 singlet∆E (eV): 5.01Osc. strength : 5.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 101a -1.1054 1.21
96a -6.7805 101a -1.1054 70.47
97a -6.7024 101a -1.1054 9.38
98a -6.6910 101a -1.1054 11.4
99a -6.5059 102a -0.8917 1.16

11 singlet∆E (eV): 5.05Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7024 102a -0.8917 2.43
97a -6.7024 103a -0.7086 25.64
98a -6.6910 102a -0.8917 2.09
98a -6.6910 103a -0.7086 28.02
98a -6.6910 104a -0.5073 6.51
99a -6.5059 102a -0.8917 1.19
99a -6.5059 103a -0.7086 3.09
99a -6.5059 104a -0.5073 19.55
100a -6.1074 106a -0.1542 1.01

12 singlet∆E (eV): 5.09Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1150 103a -0.7086 2.25
96a -6.7805 102a -0.8917 1.29
96a -6.7805 103a -0.7086 1.07
97a -6.7024 103a -0.7086 1.01
97a -6.7024 104a -0.5073 13.95
98a -6.6910 102a -0.8917 4.01
98a -6.6910 103a -0.7086 28.34
99a -6.5059 104a -0.5073 41.9

13 singlet∆E (eV): 5.13Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 103a -0.7086 1.37
97a -6.7024 102a -0.8917 1.34
97a -6.7024 103a -0.7086 10.07
97a -6.7024 104a -0.5073 2.01
98a -6.6910 104a -0.5073 6.32
99a -6.5059 104a -0.5073 4.07
99a -6.5059 106a -0.1542 1.55
100a -6.1074 105a -0.1737 58.46
100a -6.1074 106a -0.1542 6.19

14 singlet∆E (eV): 5.14Osc. strength : 1.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7024 102a -0.8917 4
97a -6.7024 103a -0.7086 19.56
97a -6.7024 104a -0.5073 7.94
98a -6.6910 103a -0.7086 6.42
98a -6.6910 104a -0.5073 11.99
99a -6.5059 104a -0.5073 15.27
100a -6.1074 105a -0.1737 26.47

15 singlet∆E (eV): 5.15Osc. strength : 6.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 102a -0.8917 1.71
96a -6.7805 103a -0.7086 9.06
96a -6.7805 104a -0.5073 1.83
96a -6.7805 106a -0.1542 1.08
98a -6.6910 103a -0.7086 1.97
99a -6.5059 104a -0.5073 1.28
99a -6.5059 106a -0.1542 1.77
100a -6.1074 105a -0.1737 7.4
100a -6.1074 106a -0.1542 58.41
100a -6.1074 107a -0.0948 4.97

16 singlet∆E (eV): 5.18Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 102a -0.8917 36.2
96a -6.7805 103a -0.7086 27.08
97a -6.7024 102a -0.8917 4.59
97a -6.7024 104a -0.5073 1.01
98a -6.6910 102a -0.8917 5.7
98a -6.6910 103a -0.7086 1.28
98a -6.6910 104a -0.5073 3.79
99a -6.5059 104a -0.5073 1.67
100a -6.1074 106a -0.1542 6.91
100a -6.1074 107a -0.0948 4.95

17 singlet∆E (eV): 5.21Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 103a -0.7086 3.46
99a -6.5059 106a -0.1542 1.59
99a -6.5059 108a 0.1090 1.26
100a -6.1074 106a -0.1542 17.2
100a -6.1074 107a -0.0948 70.25

18 singlet∆E (eV): 5.25Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 101a -1.1054 1.48
96a -6.7805 102a -0.8917 9.35
96a -6.7805 103a -0.7086 34.18
96a -6.7805 104a -0.5073 3.92
97a -6.7024 101a -1.1054 2.22
97a -6.7024 102a -0.8917 9.88
97a -6.7024 103a -0.7086 1.2
98a -6.6910 101a -1.1054 2.46
98a -6.6910 102a -0.8917 17.65
100a -6.1074 106a -0.1542 3.06

19 singlet∆E (eV): 5.27Osc. strength : 6.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7024 101a -1.1054 25.96
97a -6.7024 102a -0.8917 33.42
97a -6.7024 103a -0.7086 1.97
97a -6.7024 104a -0.5073 1.61
98a -6.6910 101a -1.1054 16.97
98a -6.6910 102a -0.8917 16.18

20 singlet∆E (eV): 5.29Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 105a -0.1737 3.84
94a -7.2710 107a -0.0948 4.31
95a -7.1150 101a -1.1054 9.83
95a -7.1150 105a -0.1737 2.47
95a -7.1150 107a -0.0948 3.08
96a -6.7805 103a -0.7086 2.95
96a -6.7805 104a -0.5073 8.66
96a -6.7805 106a -0.1542 10.31
97a -6.7024 101a -1.1054 2.61
97a -6.7024 102a -0.8917 1.08

21 singlet∆E (eV): 5.31Osc. strength : 4.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1150 101a -1.1054 4.82
96a -6.7805 101a -1.1054 8.45
96a -6.7805 102a -0.8917 38.52
96a -6.7805 103a -0.7086 8.93
97a -6.7024 101a -1.1054 5.39
97a -6.7024 102a -0.8917 5.31
98a -6.6910 101a -1.1054 12.41
98a -6.6910 102a -0.8917 9.25
99a -6.5059 106a -0.1542 1.25

22 singlet∆E (eV): 5.35Osc. strength : 2.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 102a -0.8917 4.22
94a -7.2710 101a -1.1054 5.01
95a -7.1150 101a -1.1054 67.51
95a -7.1150 102a -0.8917 2.2
96a -6.7805 104a -0.5073 2.24
96a -6.7805 106a -0.1542 1.17
99a -6.5059 106a -0.1542 3.32

23 singlet∆E (eV): 5.39Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 105a -0.1737 1.74
98a -6.6910 105a -0.1737 1.08
99a -6.5059 105a -0.1737 15.94
99a -6.5059 107a -0.0948 8.2
100a -6.1074 108a 0.1090 65.51

24 singlet∆E (eV): 5.42Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 103a -0.7086 1.21
95a -7.1150 102a -0.8917 1.2
96a -6.7805 104a -0.5073 44.86
96a -6.7805 106a -0.1542 5.7
97a -6.7024 103a -0.7086 2.94
97a -6.7024 104a -0.5073 8.92
98a -6.6910 103a -0.7086 1.51
98a -6.6910 104a -0.5073 10.27
99a -6.5059 104a -0.5073 3.1
99a -6.5059 106a -0.1542 8.75

25 singlet∆E (eV): 5.50Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 101a -1.1054 22.74
93a -7.4010 102a -0.8917 1.97
94a -7.2710 101a -1.1054 38.34
94a -7.2710 102a -0.8917 3.18
95a -7.1150 102a -0.8917 24.5

26 singlet∆E (eV): 5.52Osc. strength : 7.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 101a -1.1054 17.15
93a -7.4010 102a -0.8917 1.58
94a -7.2710 101a -1.1054 43.84
94a -7.2710 102a -0.8917 1.43
95a -7.1150 101a -1.1054 6.3
95a -7.1150 102a -0.8917 20.27
99a -6.5059 106a -0.1542 2.22

27 singlet∆E (eV): 5.58Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1150 102a -0.8917 1.47
97a -6.7024 103a -0.7086 26.91
97a -6.7024 104a -0.5073 33.68
98a -6.6910 103a -0.7086 12.33
98a -6.6910 104a -0.5073 20.31

28 singlet∆E (eV): 5.62Osc. strength : 6.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 101a -1.1054 18.84
94a -7.2710 102a -0.8917 7.33
95a -7.1150 102a -0.8917 21.35
95a -7.1150 103a -0.7086 30.11
96a -6.7805 104a -0.5073 2.8
97a -6.7024 104a -0.5073 2.85
97a -6.7024 108a 0.1090 1.33
98a -6.6910 103a -0.7086 1.31
98a -6.6910 107a -0.0948 1.24
99a -6.5059 104a -0.5073 1.6

29 singlet∆E (eV): 5.63Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 101a -1.1054 1.8
94a -7.2710 102a -0.8917 1.24
95a -7.1150 102a -0.8917 3.17
95a -7.1150 103a -0.7086 2.21
96a -6.7805 104a -0.5073 1.52
96a -6.7805 105a -0.1737 1.6
96a -6.7805 108a 0.1090 3.05
97a -6.7024 104a -0.5073 3.32
97a -6.7024 108a 0.1090 15.04
98a -6.6910 103a -0.7086 1.13

30 singlet∆E (eV): 5.64Osc. strength : 9.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 104a -0.5073 3.04
97a -6.7024 103a -0.7086 1.03
97a -6.7024 105a -0.1737 27.04
97a -6.7024 107a -0.0948 15.61
97a -6.7024 108a 0.1090 8.43
97a -6.7024 109a 0.2254 2.62
97a -6.7024 112a 0.6736 1.15
98a -6.6910 104a -0.5073 4.11
98a -6.6910 105a -0.1737 2.13
98a -6.6910 107a -0.0948 1.57

31 singlet∆E (eV): 5.66Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 1.38
95a -7.1150 103a -0.7086 1.29
96a -6.7805 106a -0.1542 3.22
96a -6.7805 107a -0.0948 2.56
97a -6.7024 108a 0.1090 2.29
98a -6.6910 105a -0.1737 6.18
99a -6.5059 105a -0.1737 40.38
99a -6.5059 106a -0.1542 7.41
99a -6.5059 107a -0.0948 18.76
100a -6.1074 108a 0.1090 3.17

32 singlet∆E (eV): 5.66Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 101a -1.1054 1.26
95a -7.1150 103a -0.7086 1.24
96a -6.7805 103a -0.7086 3.44
96a -6.7805 104a -0.5073 21.06
97a -6.7024 103a -0.7086 3.13
97a -6.7024 104a -0.5073 15.54
97a -6.7024 105a -0.1737 3.86
97a -6.7024 107a -0.0948 2.02
98a -6.6910 103a -0.7086 7.19
98a -6.6910 104a -0.5073 22.84

33 singlet∆E (eV): 5.71Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 101a -1.1054 17.38
94a -7.2710 102a -0.8917 1.69
94a -7.2710 103a -0.7086 1.16
95a -7.1150 102a -0.8917 18.86
95a -7.1150 103a -0.7086 43.86
96a -6.7805 106a -0.1542 3.16
99a -6.5059 104a -0.5073 1.21
99a -6.5059 106a -0.1542 2.93

34 singlet∆E (eV): 5.72Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 106a -0.1542 1.75
95a -7.1150 102a -0.8917 1.44
95a -7.1150 103a -0.7086 5.27
96a -6.7805 105a -0.1737 1.03
96a -6.7805 106a -0.1542 11.96
96a -6.7805 107a -0.0948 1.22
97a -6.7024 106a -0.1542 2.37
97a -6.7024 108a 0.1090 1.01
98a -6.6910 105a -0.1737 1.92
98a -6.6910 106a -0.1542 3.39

35 singlet∆E (eV): 5.74Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 106a -0.1542 1.74
94a -7.2710 102a -0.8917 1.04
95a -7.1150 103a -0.7086 1.56
96a -6.7805 105a -0.1737 3.96
96a -6.7805 106a -0.1542 11.92
97a -6.7024 106a -0.1542 2.65
98a -6.6910 106a -0.1542 3.25
99a -6.5059 106a -0.1542 12.91
99a -6.5059 107a -0.0948 15.42
99a -6.5059 108a 0.1090 1.17

36 singlet∆E (eV): 5.75Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 101a -1.1054 10.27
94a -7.2710 102a -0.8917 58.51
94a -7.2710 103a -0.7086 18.4
96a -6.7805 104a -0.5073 1.5
99a -6.5059 107a -0.0948 1.61

37 singlet∆E (eV): 5.77Osc. strength : 5.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 105a -0.1737 3.11
99a -6.5059 105a -0.1737 1.65
99a -6.5059 107a -0.0948 10.72
99a -6.5059 108a 0.1090 4.86
100a -6.1074 108a 0.1090 1.86
100a -6.1074 109a 0.2254 4.89
100a -6.1074 110a 0.3967 60.7

38 singlet∆E (eV): 5.78Osc. strength : 9.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 102a -0.8917 4.64
94a -7.2710 102a -0.8917 2.4
95a -7.1150 105a -0.1737 1.66
98a -6.6910 107a -0.0948 1.55
98a -6.6910 108a 0.1090 1.18
99a -6.5059 105a -0.1737 4.36
99a -6.5059 107a -0.0948 20.38
99a -6.5059 108a 0.1090 5.56
100a -6.1074 108a 0.1090 7.51
100a -6.1074 109a 0.2254 25.03

39 singlet∆E (eV): 5.82Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 101a -1.1054 4.81
93a -7.4010 102a -0.8917 3.58
93a -7.4010 104a -0.5073 1.6
94a -7.2710 101a -1.1054 1.3
94a -7.2710 102a -0.8917 16.49
94a -7.2710 103a -0.7086 59.59
94a -7.2710 104a -0.5073 1.99
95a -7.1150 104a -0.5073 2.98

40 singlet∆E (eV): 5.83Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 102a -0.8917 70.99
94a -7.2710 101a -1.1054 4.75
94a -7.2710 103a -0.7086 2.3
95a -7.1150 101a -1.1054 2.79
95a -7.1150 104a -0.5073 6.33
99a -6.5059 107a -0.0948 1.31
100a -6.1074 109a 0.2254 1.46
100a -6.1074 110a 0.3967 1.23

41 singlet∆E (eV): 5.88Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 102a -0.8917 1.41
94a -7.2710 105a -0.1737 1.41
95a -7.1150 104a -0.5073 4.97
95a -7.1150 105a -0.1737 3.1
95a -7.1150 107a -0.0948 2.2
96a -6.7805 105a -0.1737 10.54
96a -6.7805 107a -0.0948 1.03
96a -6.7805 109a 0.2254 1.51
98a -6.6910 105a -0.1737 1.86
98a -6.6910 108a 0.1090 2.8

42 singlet∆E (eV): 5.89Osc. strength : 2.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 102a -0.8917 2.58
94a -7.2710 103a -0.7086 1.73
94a -7.2710 104a -0.5073 3.91
95a -7.1150 104a -0.5073 15.13
96a -6.7805 105a -0.1737 17.83
96a -6.7805 109a 0.2254 1.03
97a -6.7024 105a -0.1737 3.68
98a -6.6910 105a -0.1737 4.07
99a -6.5059 108a 0.1090 10.25
99a -6.5059 109a 0.2254 2.67

43 singlet∆E (eV): 5.90Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.39
91a -8.3689 103a -0.7086 1.05
94a -7.2710 103a -0.7086 4.19
94a -7.2710 104a -0.5073 4.52
95a -7.1150 104a -0.5073 46.35
96a -6.7805 105a -0.1737 7.84
96a -6.7805 107a -0.0948 6.81
96a -6.7805 109a 0.2254 1.43
98a -6.6910 107a -0.0948 1.28
99a -6.5059 109a 0.2254 6.92

44 singlet∆E (eV): 5.94Osc. strength : 4.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.19
90a -8.3926 102a -0.8917 1.67
91a -8.3689 104a -0.5073 1.32
92a -8.3074 101a -1.1054 13.12
92a -8.3074 103a -0.7086 23.94
92a -8.3074 104a -0.5073 21.79
93a -7.4010 103a -0.7086 20.02
93a -7.4010 104a -0.5073 1.45
96a -6.7805 107a -0.0948 1.28

45 singlet∆E (eV): 5.98Osc. strength : 6.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 3.16
90a -8.3926 102a -0.8917 2.02
91a -8.3689 103a -0.7086 1.24
92a -8.3074 101a -1.1054 2.46
92a -8.3074 103a -0.7086 8.56
92a -8.3074 104a -0.5073 9.87
93a -7.4010 103a -0.7086 18.77
94a -7.2710 104a -0.5073 4.29
94a -7.2710 106a -0.1542 1.84
95a -7.1150 106a -0.1542 4.44

46 singlet∆E (eV): 5.99Osc. strength : 8.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.78
90a -8.3926 102a -0.8917 1.36
91a -8.3689 103a -0.7086 1.55
92a -8.3074 103a -0.7086 1.22
92a -8.3074 104a -0.5073 2.3
93a -7.4010 103a -0.7086 37.87
93a -7.4010 104a -0.5073 1.92
94a -7.2710 106a -0.1542 1.91
95a -7.1150 103a -0.7086 1.6
95a -7.1150 104a -0.5073 6.26

47 singlet∆E (eV): 6.02Osc. strength : 7.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 103a -0.7086 1.54
91a -8.3689 101a -1.1054 12.86
91a -8.3689 103a -0.7086 46.49
91a -8.3689 104a -0.5073 15.71
92a -8.3074 101a -1.1054 1.34
92a -8.3074 103a -0.7086 3.95
93a -7.4010 103a -0.7086 1.16
95a -7.1150 104a -0.5073 1.46

48 singlet∆E (eV): 6.04Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.7805 105a -0.1737 1.23
96a -6.7805 106a -0.1542 9.46
96a -6.7805 107a -0.0948 1.02
98a -6.6910 106a -0.1542 81.05
99a -6.5059 106a -0.1542 2.14

49 singlet∆E (eV): 6.06Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 103a -0.7086 2.43
93a -7.4010 104a -0.5073 1.5
94a -7.2710 104a -0.5073 47.4
95a -7.1150 104a -0.5073 2.61
96a -6.7805 107a -0.0948 1.17
97a -6.7024 106a -0.1542 12.18
98a -6.6910 105a -0.1737 5.51
98a -6.6910 106a -0.1542 2.31
98a -6.6910 107a -0.0948 5.87
99a -6.5059 109a 0.2254 1.13

50 singlet∆E (eV): 6.06Osc. strength : 7.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 104a -0.5073 1.11
96a -6.7805 105a -0.1737 3.34
97a -6.7024 106a -0.1542 5.74
98a -6.6910 105a -0.1737 1.59
98a -6.6910 106a -0.1542 1.07
98a -6.6910 107a -0.0948 3.91
99a -6.5059 108a 0.1090 11.15
99a -6.5059 109a 0.2254 4.96
99a -6.5059 110a 0.3967 10.6
100a -6.1074 111a 0.6387 34.03

51 singlet∆E (eV): 6.07Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 104a -0.5073 14.1
96a -6.7805 106a -0.1542 7.27
97a -6.7024 106a -0.1542 65.68

52 singlet∆E (eV): 6.08Osc. strength : 4.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 104a -0.5073 3.69
96a -6.7805 107a -0.0948 1.63
97a -6.7024 105a -0.1737 23.49
97a -6.7024 106a -0.1542 1.87
97a -6.7024 107a -0.0948 20.64
97a -6.7024 108a 0.1090 1.21
98a -6.6910 105a -0.1737 21.32
98a -6.6910 107a -0.0948 18.89

53 singlet∆E (eV): 6.10Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 1.37
94a -7.2710 104a -0.5073 3.3
94a -7.2710 106a -0.1542 1.12
95a -7.1150 106a -0.1542 1.6
96a -6.7805 105a -0.1737 18.21
96a -6.7805 107a -0.0948 5.3
97a -6.7024 105a -0.1737 10.03
97a -6.7024 107a -0.0948 17.23
98a -6.6910 105a -0.1737 1.35
98a -6.6910 106a -0.1542 1.4

54 singlet∆E (eV): 6.11Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 104a -0.5073 1.72
93a -7.4010 105a -0.1737 1.07
93a -7.4010 107a -0.0948 1.35
94a -7.2710 104a -0.5073 3.49
95a -7.1150 108a 0.1090 1.3
96a -6.7805 107a -0.0948 18.49
97a -6.7024 105a -0.1737 7.88
98a -6.6910 105a -0.1737 2.97
98a -6.6910 108a 0.1090 1.7
99a -6.5059 108a 0.1090 3.05

55 singlet∆E (eV): 6.13Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 1.53
90a -8.3926 101a -1.1054 6.69
93a -7.4010 104a -0.5073 71.19
94a -7.2710 103a -0.7086 2.24
94a -7.2710 104a -0.5073 1.77
95a -7.1150 103a -0.7086 1.43
96a -6.7805 104a -0.5073 1.28

56 singlet∆E (eV): 6.14Osc. strength : 8.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1150 105a -0.1737 1.82
96a -6.7805 105a -0.1737 3.18
96a -6.7805 107a -0.0948 11.23
96a -6.7805 108a 0.1090 3.34
96a -6.7805 109a 0.2254 7.72
99a -6.5059 108a 0.1090 7.65
99a -6.5059 109a 0.2254 14.6
99a -6.5059 110a 0.3967 1.14
99a -6.5059 111a 0.6387 1.66
100a -6.1074 109a 0.2254 1.53

57 singlet∆E (eV): 6.16Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 104a -0.5073 1.69
93a -7.4010 105a -0.1737 2.6
93a -7.4010 107a -0.0948 1.86
94a -7.2710 108a 0.1090 1.5
95a -7.1150 105a -0.1737 1.32
95a -7.1150 108a 0.1090 4.56
96a -6.7805 105a -0.1737 1.02
96a -6.7805 109a 0.2254 5.13
96a -6.7805 110a 0.3967 1.14
97a -6.7024 107a -0.0948 1.3

58 singlet∆E (eV): 6.19Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 102a -0.8917 2.03
92a -8.3074 101a -1.1054 27.27
92a -8.3074 102a -0.8917 14.8
92a -8.3074 103a -0.7086 2.33
92a -8.3074 104a -0.5073 4.8
99a -6.5059 110a 0.3967 2.63
99a -6.5059 115a 0.9189 1.3
100a -6.1074 109a 0.2254 1.36
100a -6.1074 113a 0.7210 11.74
100a -6.1074 114a 0.7825 9

59 singlet∆E (eV): 6.20Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 101a -1.1054 2.54
92a -8.3074 101a -1.1054 17.26
92a -8.3074 102a -0.8917 14.53
92a -8.3074 103a -0.7086 2.63
92a -8.3074 104a -0.5073 4.17
96a -6.7805 108a 0.1090 1.7
99a -6.5059 108a 0.1090 1.65
99a -6.5059 110a 0.3967 4.7
100a -6.1074 111a 0.6387 1.52
100a -6.1074 113a 0.7210 12.4

60 singlet∆E (eV): 6.22Osc. strength : 3.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -7.1150 105a -0.1737 8.27
95a -7.1150 107a -0.0948 4.39
96a -6.7805 107a -0.0948 2.61
96a -6.7805 108a 0.1090 5.94
97a -6.7024 105a -0.1737 1.4
97a -6.7024 107a -0.0948 3.54
97a -6.7024 108a 0.1090 7.51
98a -6.6910 105a -0.1737 1.87
98a -6.6910 107a -0.0948 3.34
98a -6.6910 108a 0.1090 15.36

61 singlet∆E (eV): 6.24Osc. strength : 6.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7024 105a -0.1737 5.92
97a -6.7024 107a -0.0948 15.03
97a -6.7024 108a 0.1090 28.63
97a -6.7024 111a 0.6387 3.05
97a -6.7024 112a 0.6736 2.2
97a -6.7024 115a 0.9189 1.73
98a -6.6910 105a -0.1737 6.1
98a -6.6910 107a -0.0948 13.54
98a -6.6910 108a 0.1090 7.98
98a -6.6910 111a 0.6387 2.06

62 singlet∆E (eV): 6.25Osc. strength : 2.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 101a -1.1054 16.5
91a -8.3689 102a -0.8917 7.87
91a -8.3689 103a -0.7086 2.18
91a -8.3689 104a -0.5073 1.19
92a -8.3074 101a -1.1054 1.04
95a -7.1150 105a -0.1737 8.29
95a -7.1150 107a -0.0948 2.78
96a -6.7805 108a 0.1090 1.09
96a -6.7805 109a 0.2254 1.18
97a -6.7024 108a 0.1090 1.11

63 singlet∆E (eV): 6.26Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 101a -1.1054 9.31
91a -8.3689 102a -0.8917 3.18
92a -8.3074 102a -0.8917 2.28
96a -6.7805 107a -0.0948 1.01
96a -6.7805 108a 0.1090 1.55
97a -6.7024 107a -0.0948 1.34
98a -6.6910 108a 0.1090 3.62
99a -6.5059 110a 0.3967 2.21
99a -6.5059 112a 0.6736 1.07
99a -6.5059 113a 0.7210 1.09

64 singlet∆E (eV): 6.27Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 101a -1.1054 6.68
91a -8.3689 102a -0.8917 2.77
91a -8.3689 103a -0.7086 1.03
96a -6.7805 105a -0.1737 2
96a -6.7805 107a -0.0948 3.17
96a -6.7805 108a 0.1090 19.77
97a -6.7024 105a -0.1737 2.19
97a -6.7024 107a -0.0948 4.12
97a -6.7024 112a 0.6736 1.97
98a -6.6910 105a -0.1737 1.7

65 singlet∆E (eV): 6.27Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 101a -1.1054 20.07
91a -8.3689 102a -0.8917 8.96
91a -8.3689 103a -0.7086 2.82
91a -8.3689 104a -0.5073 1.51
92a -8.3074 101a -1.1054 1.24
93a -7.4010 108a 0.1090 1.35
94a -7.2710 109a 0.2254 1.08
95a -7.1150 105a -0.1737 14.11
95a -7.1150 107a -0.0948 7.02
96a -6.7805 107a -0.0948 1.27

66 singlet∆E (eV): 6.29Osc. strength : 9.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 1.61
94a -7.2710 105a -0.1737 5.49
94a -7.2710 107a -0.0948 2.68
94a -7.2710 109a 0.2254 1.14
95a -7.1150 105a -0.1737 6.87
95a -7.1150 107a -0.0948 1.52
95a -7.1150 108a 0.1090 1.58
95a -7.1150 109a 0.2254 2.11
96a -6.7805 108a 0.1090 17.91
97a -6.7024 108a 0.1090 1.32

67 singlet∆E (eV): 6.32Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 5.37
93a -7.4010 107a -0.0948 2.57
94a -7.2710 108a 0.1090 1.44
95a -7.1150 106a -0.1542 1.29
95a -7.1150 108a 0.1090 3.74
96a -6.7805 108a 0.1090 6.14
96a -6.7805 109a 0.2254 2.51
97a -6.7024 109a 0.2254 1.2
99a -6.5059 109a 0.2254 2.47
99a -6.5059 110a 0.3967 23.67

68 singlet∆E (eV): 6.33Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 3.35
94a -7.2710 108a 0.1090 1.08
95a -7.1150 105a -0.1737 1.04
95a -7.1150 108a 0.1090 1.62
96a -6.7805 108a 0.1090 1.17
99a -6.5059 110a 0.3967 1.1
99a -6.5059 117a 0.9918 1
100a -6.1074 109a 0.2254 1.41
100a -6.1074 111a 0.6387 1.16
100a -6.1074 112a 0.6736 2.71

69 singlet∆E (eV): 6.33Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 8.94
93a -7.4010 107a -0.0948 2.84
94a -7.2710 105a -0.1737 1.11
94a -7.2710 108a 0.1090 2.68
95a -7.1150 105a -0.1737 10.27
95a -7.1150 108a 0.1090 4.36
96a -6.7805 109a 0.2254 4.14
98a -6.6910 108a 0.1090 1.31
99a -6.5059 109a 0.2254 3.48
99a -6.5059 110a 0.3967 17.36

70 singlet∆E (eV): 6.36Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 3.64
93a -7.4010 107a -0.0948 1.8
93a -7.4010 108a 0.1090 2.41
94a -7.2710 105a -0.1737 24.97
94a -7.2710 107a -0.0948 7.65
94a -7.2710 109a 0.2254 3.7
95a -7.1150 108a 0.1090 2.96
95a -7.1150 109a 0.2254 9.1
96a -6.7805 108a 0.1090 7.05
96a -6.7805 109a 0.2254 6.69

71 singlet∆E (eV): 6.37Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7024 108a 0.1090 9
97a -6.7024 109a 0.2254 8.56
97a -6.7024 110a 0.3967 8.61
97a -6.7024 111a 0.6387 5.56
97a -6.7024 112a 0.6736 4.92
97a -6.7024 115a 0.9189 8.53
97a -6.7024 116a 0.9846 3.09
97a -6.7024 117a 0.9918 8.11
98a -6.6910 108a 0.1090 3.47
98a -6.6910 109a 0.2254 1.56

72 singlet∆E (eV): 6.38Osc. strength : 2.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 105a -0.1737 5.58
94a -7.2710 107a -0.0948 2.04
95a -7.1150 109a 0.2254 1.19
96a -6.7805 108a 0.1090 1.05
96a -6.7805 109a 0.2254 1.29
96a -6.7805 115a 0.9189 2.66
97a -6.7024 108a 0.1090 1.18
97a -6.7024 109a 0.2254 3.27
97a -6.7024 110a 0.3967 3.84
97a -6.7024 111a 0.6387 2.27

73 singlet∆E (eV): 6.40Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 105a -0.1737 7.51
94a -7.2710 107a -0.0948 1.59
95a -7.1150 106a -0.1542 4.68
95a -7.1150 107a -0.0948 1.81
96a -6.7805 108a 0.1090 4.64
96a -6.7805 109a 0.2254 11.4
96a -6.7805 115a 0.9189 1.4
96a -6.7805 116a 0.9846 1.13
97a -6.7024 109a 0.2254 4.35
97a -6.7024 115a 0.9189 6.29

74 singlet∆E (eV): 6.41Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 105a -0.1737 3.12
94a -7.2710 106a -0.1542 23.7
94a -7.2710 107a -0.0948 1.27
95a -7.1150 105a -0.1737 4.02
95a -7.1150 106a -0.1542 45.82
95a -7.1150 107a -0.0948 8.91

75 singlet∆E (eV): 6.42Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 1.08
90a -8.3926 101a -1.1054 8.68
93a -7.4010 106a -0.1542 2.77
94a -7.2710 106a -0.1542 5.8
94a -7.2710 107a -0.0948 5.4
95a -7.1150 105a -0.1737 11.31
95a -7.1150 106a -0.1542 9.56
95a -7.1150 107a -0.0948 31.07
95a -7.1150 110a 0.3967 1.34
96a -6.7805 106a -0.1542 2.3

76 singlet∆E (eV): 6.42Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 101a -1.1054 2.32
94a -7.2710 105a -0.1737 1.45
95a -7.1150 107a -0.0948 5.57
96a -6.7805 108a 0.1090 1.86
96a -6.7805 109a 0.2254 15.98
97a -6.7024 109a 0.2254 1.08
97a -6.7024 110a 0.3967 1.59
97a -6.7024 111a 0.6387 1.82
97a -6.7024 112a 0.6736 2.03
97a -6.7024 114a 0.7825 1.83

77 singlet∆E (eV): 6.44Osc. strength : 1.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 1.15
90a -8.3926 101a -1.1054 15.94
93a -7.4010 104a -0.5073 1.67
94a -7.2710 107a -0.0948 1.48
96a -6.7805 109a 0.2254 7.04
97a -6.7024 109a 0.2254 8.82
97a -6.7024 110a 0.3967 16.55
97a -6.7024 114a 0.7825 4.56
97a -6.7024 115a 0.9189 4.91
97a -6.7024 116a 0.9846 1.87

78 singlet∆E (eV): 6.45Osc. strength : 6.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 2.75
90a -8.3926 101a -1.1054 34.85
93a -7.4010 104a -0.5073 4.84
94a -7.2710 105a -0.1737 1.18
94a -7.2710 107a -0.0948 2.16
95a -7.1150 107a -0.0948 2.57
97a -6.7024 109a 0.2254 2.64
97a -6.7024 110a 0.3967 8.13
97a -6.7024 114a 0.7825 3.14
97a -6.7024 115a 0.9189 1.36

79 singlet∆E (eV): 6.50Osc. strength : 9.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.7024 108a 0.1090 2.13
97a -6.7024 109a 0.2254 22.87
97a -6.7024 110a 0.3967 7.74
97a -6.7024 113a 0.7210 6.13
97a -6.7024 114a 0.7825 1.79
97a -6.7024 115a 0.9189 1.53
98a -6.6910 109a 0.2254 22.5
98a -6.6910 110a 0.3967 19.88
98a -6.6910 113a 0.7210 5.29

80 singlet∆E (eV): 6.51Osc. strength : 3.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 3.01
94a -7.2710 106a -0.1542 1.66
96a -6.7805 108a 0.1090 1.9
96a -6.7805 109a 0.2254 3.39
96a -6.7805 110a 0.3967 5.58
97a -6.7024 109a 0.2254 11.42
97a -6.7024 110a 0.3967 18.97
97a -6.7024 113a 0.7210 2.02
98a -6.6910 108a 0.1090 1.21
98a -6.6910 109a 0.2254 4.11

81 singlet∆E (eV): 6.52Osc. strength : 1.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 5.6
93a -7.4010 106a -0.1542 4.38
94a -7.2710 107a -0.0948 3.19
94a -7.2710 110a 0.3967 1.06
95a -7.1150 107a -0.0948 2.73
95a -7.1150 110a 0.3967 3.62
96a -6.7805 110a 0.3967 2.51
96a -6.7805 114a 0.7825 1.63
98a -6.6910 109a 0.2254 2.28
98a -6.6910 111a 0.6387 1.06

82 singlet∆E (eV): 6.54Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 106a -0.1542 29.42
94a -7.2710 105a -0.1737 3.13
94a -7.2710 106a -0.1542 7.5
94a -7.2710 107a -0.0948 1.05
96a -6.7805 109a 0.2254 1.16
96a -6.7805 110a 0.3967 28.04
97a -6.7024 109a 0.2254 2.67
98a -6.6910 109a 0.2254 1.64
98a -6.6910 114a 0.7825 1
99a -6.5059 106a -0.1542 1.87

83 singlet∆E (eV): 6.55Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 3.17
93a -7.4010 106a -0.1542 36.18
93a -7.4010 107a -0.0948 7.86
95a -7.1150 108a 0.1090 1.6
96a -6.7805 110a 0.3967 12.5
97a -6.7024 109a 0.2254 1.54
97a -6.7024 110a 0.3967 1.02
98a -6.6910 114a 0.7825 1.53
99a -6.5059 111a 0.6387 1.46
99a -6.5059 112a 0.6736 7.17

84 singlet∆E (eV): 6.56Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 101a -1.1054 2.12
93a -7.4010 105a -0.1737 3.61
93a -7.4010 106a -0.1542 4.66
93a -7.4010 107a -0.0948 2.6
94a -7.2710 107a -0.0948 5.72
95a -7.1150 108a 0.1090 2.69
96a -6.7805 108a 0.1090 2.09
96a -6.7805 109a 0.2254 3.09
96a -6.7805 110a 0.3967 7.09
97a -6.7024 110a 0.3967 1.32

85 singlet∆E (eV): 6.57Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 23.54
93a -7.4010 106a -0.1542 4.96
93a -7.4010 107a -0.0948 24.38
94a -7.2710 105a -0.1737 2.25
94a -7.2710 107a -0.0948 7.53
96a -6.7805 109a 0.2254 1.51
99a -6.5059 107a -0.0948 1.38
99a -6.5059 110a 0.3967 1.11
99a -6.5059 111a 0.6387 7.91
99a -6.5059 112a 0.6736 11.95

86 singlet∆E (eV): 6.60Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 1.39
94a -7.2710 107a -0.0948 1.91
96a -6.7805 110a 0.3967 13.09
96a -6.7805 113a 0.7210 1.19
99a -6.5059 111a 0.6387 6.55
99a -6.5059 112a 0.6736 15.13
99a -6.5059 113a 0.7210 15.93
99a -6.5059 114a 0.7825 7.45
99a -6.5059 115a 0.9189 1.38
99a -6.5059 117a 0.9918 1.58

87 singlet∆E (eV): 6.61Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 2.37
93a -7.4010 107a -0.0948 1.59
94a -7.2710 107a -0.0948 1.38
96a -6.7805 108a 0.1090 1.68
96a -6.7805 113a 0.7210 2.01
97a -6.7024 110a 0.3967 2.31
99a -6.5059 111a 0.6387 2.44
99a -6.5059 112a 0.6736 8.52
99a -6.5059 113a 0.7210 46.42
99a -6.5059 114a 0.7825 8.23

88 singlet∆E (eV): 6.63Osc. strength : 2.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 2.75
93a -7.4010 106a -0.1542 5.42
93a -7.4010 107a -0.0948 7.83
94a -7.2710 105a -0.1737 8.73
94a -7.2710 107a -0.0948 21.42
94a -7.2710 110a 0.3967 2.9
95a -7.1150 107a -0.0948 3.56
95a -7.1150 108a 0.1090 4.04
95a -7.1150 109a 0.2254 1.13
95a -7.1150 110a 0.3967 2.56

89 singlet∆E (eV): 6.65Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3074 102a -0.8917 1.62
93a -7.4010 105a -0.1737 1.5
94a -7.2710 105a -0.1737 1.01
95a -7.1150 108a 0.1090 1.44
95a -7.1150 109a 0.2254 2.06
96a -6.7805 110a 0.3967 3.29
96a -6.7805 111a 0.6387 6.66
96a -6.7805 112a 0.6736 2.02
97a -6.7024 111a 0.6387 1.6
98a -6.6910 111a 0.6387 2.22

90 singlet∆E (eV): 6.65Osc. strength : 3.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 101a -1.1054 1.79
90a -8.3926 102a -0.8917 1.03
91a -8.3689 101a -1.1054 3.52
92a -8.3074 101a -1.1054 24.06
92a -8.3074 102a -0.8917 56.34
92a -8.3074 104a -0.5073 5.94

91 singlet∆E (eV): 6.67Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 107a -0.0948 12.34
94a -7.2710 108a 0.1090 11.93
94a -7.2710 111a 0.6387 1.24
95a -7.1150 108a 0.1090 39.81
95a -7.1150 111a 0.6387 1.54
96a -6.7805 111a 0.6387 1.95
96a -6.7805 112a 0.6736 3.16
99a -6.5059 111a 0.6387 1.4
99a -6.5059 116a 0.9846 1.01
100a -6.1074 119a 1.2218 3.75

92 singlet∆E (eV): 6.69Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 105a -0.1737 1.05
93a -7.4010 107a -0.0948 2.46
94a -7.2710 105a -0.1737 1.25
94a -7.2710 107a -0.0948 2
94a -7.2710 109a 0.2254 2.7
95a -7.1150 108a 0.1090 5.97
95a -7.1150 109a 0.2254 5.48
96a -6.7805 112a 0.6736 4.58
98a -6.6910 112a 0.6736 1.63
99a -6.5059 113a 0.7210 1.74

93 singlet∆E (eV): 6.71Osc. strength : 5.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.35
90a -8.3926 102a -0.8917 1.95
91a -8.3689 101a -1.1054 1.56
91a -8.3689 102a -0.8917 4.41
93a -7.4010 105a -0.1737 2.9
93a -7.4010 107a -0.0948 4.03
94a -7.2710 105a -0.1737 6.38
94a -7.2710 107a -0.0948 6.15
94a -7.2710 108a 0.1090 1.5
94a -7.2710 109a 0.2254 14.03

94 singlet∆E (eV): 6.71Osc. strength : 1.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 101a -1.1054 1.45
90a -8.3926 102a -0.8917 2.95
91a -8.3689 101a -1.1054 17.77
91a -8.3689 102a -0.8917 57.46
91a -8.3689 104a -0.5073 5.7
92a -8.3074 101a -1.1054 1.51
94a -7.2710 105a -0.1737 1.02
94a -7.2710 109a 0.2254 2.06
95a -7.1150 109a 0.2254 3.79

95 singlet∆E (eV): 6.73Osc. strength : 6.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 2.12
90a -8.3926 102a -0.8917 2.7
90a -8.3926 103a -0.7086 2.23
91a -8.3689 102a -0.8917 1.04
94a -7.2710 108a 0.1090 2.97
94a -7.2710 109a 0.2254 1.75
96a -6.7805 109a 0.2254 1.82
96a -6.7805 110a 0.3967 2.54
96a -6.7805 112a 0.6736 1.2
97a -6.7024 109a 0.2254 4.36

96 singlet∆E (eV): 6.75Osc. strength : 6.27E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 20.39
90a -8.3926 102a -0.8917 7.69
90a -8.3926 103a -0.7086 2.2
91a -8.3689 102a -0.8917 1.26
92a -8.3074 101a -1.1054 1.2
93a -7.4010 103a -0.7086 3.41
93a -7.4010 108a 0.1090 1.44
94a -7.2710 104a -0.5073 1.54
95a -7.1150 108a 0.1090 1.4
97a -6.7024 110a 0.3967 1.4

97 singlet∆E (eV): 6.76Osc. strength : 8.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.69
93a -7.4010 107a -0.0948 1.14
94a -7.2710 108a 0.1090 1.17
96a -6.7805 112a 0.6736 2.51
96a -6.7805 113a 0.7210 1.78
96a -6.7805 114a 0.7825 3.8
96a -6.7805 116a 0.9846 2.16
97a -6.7024 111a 0.6387 4.71
97a -6.7024 114a 0.7825 1.11
98a -6.6910 109a 0.2254 1.15

98 singlet∆E (eV): 6.77Osc. strength : 3.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.66
90a -8.3926 103a -0.7086 2.52
93a -7.4010 105a -0.1737 1.26
93a -7.4010 107a -0.0948 1.69
94a -7.2710 108a 0.1090 7.33
96a -6.7805 113a 0.7210 4.4
97a -6.7024 109a 0.2254 2.1
97a -6.7024 110a 0.3967 2.69
97a -6.7024 111a 0.6387 19.11
97a -6.7024 112a 0.6736 1.67

99 singlet∆E (eV): 6.78Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 103a -0.7086 1.56
93a -7.4010 105a -0.1737 5.74
93a -7.4010 107a -0.0948 7.94
94a -7.2710 108a 0.1090 29.58
95a -7.1150 108a 0.1090 1.79
96a -6.7805 111a 0.6387 1.8
97a -6.7024 109a 0.2254 4.18
97a -6.7024 112a 0.6736 2.28
97a -6.7024 113a 0.7210 2.67
97a -6.7024 114a 0.7825 1.07

100 singlet∆E (eV): 6.80Osc. strength : 9.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 6.5
93a -7.4010 108a 0.1090 7.77
94a -7.2710 109a 0.2254 2.27
95a -7.1150 111a 0.6387 1.31
95a -7.1150 112a 0.6736 1.71
96a -6.7805 111a 0.6387 19.03
96a -6.7805 113a 0.7210 2.21
96a -6.7805 114a 0.7825 2
97a -6.7024 113a 0.7210 1.56
98a -6.6910 113a 0.7210 2.14

101 singlet∆E (eV): 6.80Osc. strength : 7.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 102a -0.8917 8.09
90a -8.3926 103a -0.7086 8.28
93a -7.4010 107a -0.0948 1.01
93a -7.4010 108a 0.1090 7.65
94a -7.2710 108a 0.1090 9.39
95a -7.1150 111a 0.6387 1.01
96a -6.7805 111a 0.6387 1.04
96a -6.7805 113a 0.7210 7.6
96a -6.7805 114a 0.7825 1.99
97a -6.7024 112a 0.6736 1.3

102 singlet∆E (eV): 6.81Osc. strength : 6.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 18.25
90a -8.3926 102a -0.8917 14.69
90a -8.3926 103a -0.7086 12.1
91a -8.3689 103a -0.7086 1.3
92a -8.3074 103a -0.7086 1.25
92a -8.3074 104a -0.5073 1.52
94a -7.2710 109a 0.2254 1.58
95a -7.1150 110a 0.3967 1.05
96a -6.7805 111a 0.6387 1.32
96a -6.7805 113a 0.7210 1.77

103 singlet∆E (eV): 6.81Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.45
90a -8.3926 103a -0.7086 1.04
93a -7.4010 108a 0.1090 4.02
95a -7.1150 110a 0.3967 7.69
96a -6.7805 111a 0.6387 5.33
96a -6.7805 112a 0.6736 2.99
97a -6.7024 109a 0.2254 1.13
97a -6.7024 110a 0.3967 1.01
97a -6.7024 113a 0.7210 6.24
97a -6.7024 114a 0.7825 1.58

104 singlet∆E (eV): 6.81Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 4.17
93a -7.4010 110a 0.3967 1.67
94a -7.2710 115a 0.9189 1.13
95a -7.1150 110a 0.3967 2.14
95a -7.1150 115a 0.9189 1.3
96a -6.7805 111a 0.6387 3.89
98a -6.6910 111a 0.6387 1.09
98a -6.6910 112a 0.6736 5.23
98a -6.6910 113a 0.7210 2.9
98a -6.6910 114a 0.7825 2.07

105 singlet∆E (eV): 6.83Osc. strength : 3.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 102a -0.8917 1.02
96a -6.7805 111a 0.6387 1.22
96a -6.7805 112a 0.6736 1.21
97a -6.7024 108a 0.1090 1.74
97a -6.7024 109a 0.2254 1.16
97a -6.7024 110a 0.3967 3.92
97a -6.7024 111a 0.6387 2.88
97a -6.7024 112a 0.6736 10.36
97a -6.7024 113a 0.7210 26.2
97a -6.7024 116a 0.9846 1.55

106 singlet∆E (eV): 6.83Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 102a -0.8917 1.52
93a -7.4010 108a 0.1090 1.01
94a -7.2710 108a 0.1090 3.23
94a -7.2710 109a 0.2254 1.59
95a -7.1150 110a 0.3967 2.58
96a -6.7805 112a 0.6736 7.59
96a -6.7805 113a 0.7210 1.42
96a -6.7805 116a 0.9846 1.55
97a -6.7024 112a 0.6736 8.03
97a -6.7024 117a 0.9918 1.1

107 singlet∆E (eV): 6.85Osc. strength : 9.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 102a -0.8917 2.83
93a -7.4010 108a 0.1090 12.21
94a -7.2710 110a 0.3967 1.19
95a -7.1150 110a 0.3967 4.93
95a -7.1150 114a 0.7825 1.11
96a -6.7805 111a 0.6387 15.31
96a -6.7805 112a 0.6736 5.64
96a -6.7805 113a 0.7210 2.17
97a -6.7024 111a 0.6387 1.62
97a -6.7024 114a 0.7825 1.98

108 singlet∆E (eV): 6.86Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 1.02
90a -8.3926 102a -0.8917 2.53
92a -8.3074 103a -0.7086 2.79
92a -8.3074 104a -0.5073 1.96
94a -7.2710 109a 0.2254 1.17
96a -6.7805 112a 0.6736 9.92
96a -6.7805 114a 0.7825 2.62
96a -6.7805 116a 0.9846 1.11
96a -6.7805 117a 0.9918 1.76
97a -6.7024 111a 0.6387 1.89

109 singlet∆E (eV): 6.87Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 1.09
90a -8.3926 102a -0.8917 1.62
92a -8.3074 103a -0.7086 2.4
92a -8.3074 104a -0.5073 1.92
93a -7.4010 108a 0.1090 14.97
93a -7.4010 111a 0.6387 1.17
94a -7.2710 107a -0.0948 1.62
94a -7.2710 109a 0.2254 6.9
94a -7.2710 110a 0.3967 2.61
95a -7.1150 105a -0.1737 1.14

110 singlet∆E (eV): 6.88Osc. strength : 3.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 5.68
90a -8.3926 102a -0.8917 1.25
91a -8.3689 103a -0.7086 2.89
91a -8.3689 104a -0.5073 1.48
92a -8.3074 101a -1.1054 1.35
92a -8.3074 102a -0.8917 1.72
92a -8.3074 103a -0.7086 37.12
92a -8.3074 104a -0.5073 28.51
96a -6.7805 112a 0.6736 1.7
97a -6.7024 114a 0.7825 1.18

111 singlet∆E (eV): 6.88Osc. strength : 4.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 102a -0.8917 1.66
90a -8.3926 103a -0.7086 1.4
92a -8.3074 103a -0.7086 1.13
93a -7.4010 108a 0.1090 7.16
93a -7.4010 110a 0.3967 1.18
94a -7.2710 109a 0.2254 3.69
94a -7.2710 110a 0.3967 2.59
95a -7.1150 109a 0.2254 2.22
95a -7.1150 110a 0.3967 8.22
96a -6.7805 112a 0.6736 1.24

112 singlet∆E (eV): 6.89Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.08
90a -8.3926 103a -0.7086 2.94
93a -7.4010 108a 0.1090 6.48
95a -7.1150 110a 0.3967 2.22
96a -6.7805 110a 0.3967 2.45
96a -6.7805 111a 0.6387 5.69
96a -6.7805 112a 0.6736 7.98
96a -6.7805 113a 0.7210 1.33
97a -6.7024 110a 0.3967 2.62
97a -6.7024 112a 0.6736 1.91

113 singlet∆E (eV): 6.91Osc. strength : 5.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 7.42
90a -8.3926 101a -1.1054 1.28
90a -8.3926 102a -0.8917 2.37
90a -8.3926 103a -0.7086 1.12
93a -7.4010 110a 0.3967 3.9
94a -7.2710 109a 0.2254 3.89
95a -7.1150 109a 0.2254 1.11
95a -7.1150 113a 0.7210 1.32
96a -6.7805 111a 0.6387 1.88
96a -6.7805 113a 0.7210 1.78

114 singlet∆E (eV): 6.91Osc. strength : 7.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 3.1
90a -8.3926 103a -0.7086 6.35
93a -7.4010 109a 0.2254 3.15
93a -7.4010 110a 0.3967 5.63
94a -7.2710 106a -0.1542 2.49
95a -7.1150 111a 0.6387 2.15
96a -6.7805 110a 0.3967 1.2
96a -6.7805 111a 0.6387 1.18
96a -6.7805 112a 0.6736 2.4
96a -6.7805 113a 0.7210 5.24

115 singlet∆E (eV): 6.92Osc. strength : 3.96E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 101a -1.1054 1.69
90a -8.3926 102a -0.8917 4.97
90a -8.3926 103a -0.7086 5.79
91a -8.3689 104a -0.5073 1.41
93a -7.4010 106a -0.1542 1.23
93a -7.4010 109a 0.2254 4.22
93a -7.4010 110a 0.3967 10.97
94a -7.2710 106a -0.1542 11.51
94a -7.2710 111a 0.6387 2.11
95a -7.1150 106a -0.1542 4.75

116 singlet∆E (eV): 6.93Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 1.65
93a -7.4010 108a 0.1090 1.22
96a -6.7805 112a 0.6736 2
96a -6.7805 113a 0.7210 15.4
96a -6.7805 114a 0.7825 1.25
96a -6.7805 116a 0.9846 1.31
97a -6.7024 110a 0.3967 2.53
97a -6.7024 112a 0.6736 1.77
97a -6.7024 113a 0.7210 2.9
97a -6.7024 114a 0.7825 12.21

117 singlet∆E (eV): 6.93Osc. strength : 2.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 1.86
90a -8.3926 102a -0.8917 13.86
90a -8.3926 103a -0.7086 20.54
91a -8.3689 104a -0.5073 1.3
92a -8.3074 103a -0.7086 2.86
92a -8.3074 104a -0.5073 1.07
93a -7.4010 103a -0.7086 1.01
94a -7.2710 106a -0.1542 8.77
94a -7.2710 108a 0.1090 1.59
95a -7.1150 106a -0.1542 2.8

118 singlet∆E (eV): 6.95Osc. strength : 8.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 16.56
90a -8.3926 101a -1.1054 1.29
90a -8.3926 102a -0.8917 1.07
90a -8.3926 103a -0.7086 2.81
91a -8.3689 103a -0.7086 4.21
91a -8.3689 104a -0.5073 6.35
93a -7.4010 108a 0.1090 1.34
94a -7.2710 109a 0.2254 6.14
95a -7.1150 109a 0.2254 3.14
96a -6.7805 111a 0.6387 3.13

119 singlet∆E (eV): 6.96Osc. strength : 1.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 30.64
89a -8.5562 103a -0.7086 7.08
90a -8.3926 101a -1.1054 2.02
93a -7.4010 109a 0.2254 3.45
94a -7.2710 106a -0.1542 2.57
95a -7.1150 111a 0.6387 1.37
96a -6.7805 114a 0.7825 2.27
96a -6.7805 115a 0.9189 1.57
96a -6.7805 117a 0.9918 2.61
98a -6.6910 112a 0.6736 1.88

120 singlet∆E (eV): 6.96Osc. strength : 2.64E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 9.61
90a -8.3926 101a -1.1054 1.13
90a -8.3926 103a -0.7086 4.25
91a -8.3689 105a -0.1737 1.1
93a -7.4010 108a 0.1090 4.19
94a -7.2710 106a -0.1542 5.43
94a -7.2710 109a 0.2254 6.79
95a -7.1150 106a -0.1542 2.13
95a -7.1150 109a 0.2254 2.88
95a -7.1150 110a 0.3967 2.9

121 singlet∆E (eV): 6.97Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 103a -0.7086 1.67
91a -8.3689 104a -0.5073 4.12
96a -6.7805 114a 0.7825 1.68
97a -6.7024 111a 0.6387 10.01
97a -6.7024 112a 0.6736 18.46
97a -6.7024 114a 0.7825 1.15
97a -6.7024 116a 0.9846 5.81
97a -6.7024 117a 0.9918 1.92
97a -6.7024 118a 1.1454 2.66
97a -6.7024 123a 1.6398 1.2

122 singlet∆E (eV): 6.97Osc. strength : 9.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 102a -0.8917 1.88
90a -8.3926 103a -0.7086 7.26
91a -8.3689 101a -1.1054 1.51
91a -8.3689 102a -0.8917 2.23
91a -8.3689 103a -0.7086 18.41
91a -8.3689 104a -0.5073 47.57
92a -8.3074 104a -0.5073 2.3
96a -6.7805 111a 0.6387 1.12
96a -6.7805 114a 0.7825 2
98a -6.6910 112a 0.6736 1.05

123 singlet∆E (eV): 6.99Osc. strength : 3.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 108a 0.1090 2.71
93a -7.4010 109a 0.2254 5.39
93a -7.4010 110a 0.3967 1.1
93a -7.4010 113a 0.7210 1.14
94a -7.2710 109a 0.2254 12.17
94a -7.2710 110a 0.3967 4.15
95a -7.1150 109a 0.2254 6.88
95a -7.1150 110a 0.3967 12.86
95a -7.1150 113a 0.7210 1.88
96a -6.7805 111a 0.6387 2.18

124 singlet∆E (eV): 7.00Osc. strength : 1.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 109a 0.2254 1.36
96a -6.7805 111a 0.6387 1.44
96a -6.7805 112a 0.6736 6.93
96a -6.7805 116a 0.9846 1.21
97a -6.7024 111a 0.6387 2.67
97a -6.7024 112a 0.6736 10.71
97a -6.7024 113a 0.7210 1.47
97a -6.7024 116a 0.9846 2.27
97a -6.7024 120a 1.2844 1.03
97a -6.7024 123a 1.6398 1.81

125 singlet∆E (eV): 7.01Osc. strength : 1.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 109a 0.2254 1.61
95a -7.1150 109a 0.2254 1.04
96a -6.7805 114a 0.7825 1.45
96a -6.7805 116a 0.9846 1.51
97a -6.7024 111a 0.6387 11.11
97a -6.7024 114a 0.7825 3.65
97a -6.7024 115a 0.9189 4.05
97a -6.7024 116a 0.9846 22.85
97a -6.7024 117a 0.9918 13.85
97a -6.7024 118a 1.1454 4.04

126 singlet∆E (eV): 7.04Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 2.78
89a -8.5562 103a -0.7086 38.98
90a -8.3926 104a -0.5073 6.38
93a -7.4010 109a 0.2254 1.52
93a -7.4010 110a 0.3967 4.89
94a -7.2710 106a -0.1542 1.25
95a -7.1150 112a 0.6736 1.53
95a -7.1150 113a 0.7210 1.15
96a -6.7805 114a 0.7825 3.43
98a -6.6910 113a 0.7210 1.4

127 singlet∆E (eV): 7.05Osc. strength : 2.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 102a -0.8917 2.89
89a -8.5562 103a -0.7086 1.18
93a -7.4010 109a 0.2254 8.9
94a -7.2710 106a -0.1542 1.36
94a -7.2710 108a 0.1090 2.09
95a -7.1150 111a 0.6387 1.53
95a -7.1150 113a 0.7210 1.46
96a -6.7805 115a 0.9189 1.08
96a -6.7805 117a 0.9918 2.35
97a -6.7024 114a 0.7825 1.38

128 singlet∆E (eV): 7.06Osc. strength : 5.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 103a -0.7086 3.27
96a -6.7805 111a 0.6387 2.24
96a -6.7805 113a 0.7210 21.64
97a -6.7024 111a 0.6387 2.23
97a -6.7024 112a 0.6736 1.06
97a -6.7024 113a 0.7210 16.25
97a -6.7024 116a 0.9846 2.29
97a -6.7024 117a 0.9918 1.3
98a -6.6910 111a 0.6387 3.84
98a -6.6910 112a 0.6736 1.19

129 singlet∆E (eV): 7.08Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 103a -0.7086 4.66
93a -7.4010 109a 0.2254 5.23
93a -7.4010 110a 0.3967 3.61
95a -7.1150 114a 0.7825 1.15
96a -6.7805 112a 0.6736 2.5
96a -6.7805 116a 0.9846 10.13
96a -6.7805 117a 0.9918 6.84
97a -6.7024 114a 0.7825 1.18
99a -6.5059 114a 0.7825 1.05
99a -6.5059 115a 0.9189 1.31

130 singlet∆E (eV): 7.10Osc. strength : 5.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 103a -0.7086 26.94
90a -8.3926 104a -0.5073 13.11
93a -7.4010 109a 0.2254 11.59
93a -7.4010 110a 0.3967 1.38
95a -7.1150 111a 0.6387 1.04
95a -7.1150 112a 0.6736 1.18
95a -7.1150 113a 0.7210 2.54
96a -6.7805 112a 0.6736 1.56
96a -6.7805 114a 0.7825 3.01
96a -6.7805 116a 0.9846 5.36

131 singlet∆E (eV): 7.11Osc. strength : 5.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 106a -0.1542 4.08
93a -7.4010 109a 0.2254 1.07
94a -7.2710 110a 0.3967 54.43
94a -7.2710 112a 0.6736 1.04
95a -7.1150 110a 0.3967 9.63
96a -6.7805 106a -0.1542 2.47
99a -6.5059 119a 1.2218 3.89
99a -6.5059 120a 1.2844 3.11

132 singlet∆E (eV): 7.12Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 104a -0.5073 1.26
90a -8.3926 104a -0.5073 60.71
91a -8.3689 104a -0.5073 1.24
93a -7.4010 109a 0.2254 10.39
96a -6.7805 114a 0.7825 1.28
96a -6.7805 116a 0.9846 1.68
99a -6.5059 116a 0.9846 1.1
99a -6.5059 119a 1.2218 1.72
99a -6.5059 120a 1.2844 1.22

133 singlet∆E (eV): 7.14Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 108a 0.1090 1.3
93a -7.4010 109a 0.2254 7.19
94a -7.2710 108a 0.1090 4.82
94a -7.2710 111a 0.6387 12.61
94a -7.2710 112a 0.6736 5.09
94a -7.2710 113a 0.7210 1.66
94a -7.2710 114a 0.7825 1.85
95a -7.1150 108a 0.1090 1.65
95a -7.1150 111a 0.6387 28.13
95a -7.1150 112a 0.6736 3.46

134 singlet∆E (eV): 7.15Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 109a 0.2254 3.61
94a -7.2710 111a 0.6387 1.21
95a -7.1150 111a 0.6387 8.13
95a -7.1150 113a 0.7210 1.5
95a -7.1150 114a 0.7825 3.1
95a -7.1150 115a 0.9189 1.07
96a -6.7805 112a 0.6736 1.01
96a -6.7805 114a 0.7825 4.22
96a -6.7805 116a 0.9846 12.92
97a -6.7024 116a 0.9846 2.28

135 singlet∆E (eV): 7.16Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 111a 0.6387 2.53
95a -7.1150 112a 0.6736 23.07
96a -6.7805 115a 0.9189 1.62
96a -6.7805 118a 1.1454 1.4
96a -6.7805 119a 1.2218 3.64
99a -6.5059 115a 0.9189 2.28
99a -6.5059 119a 1.2218 29.1
99a -6.5059 121a 1.3313 1.42
100a -6.1074 122a 1.5338 2.4
100a -6.1074 123a 1.6398 6.66

136 singlet∆E (eV): 7.16Osc. strength : 7.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 110a 0.3967 3.81
94a -7.2710 110a 0.3967 2.35
94a -7.2710 112a 0.6736 1.01
95a -7.1150 111a 0.6387 2.22
95a -7.1150 113a 0.7210 2.88
95a -7.1150 114a 0.7825 1.75
96a -6.7805 115a 0.9189 1.9
96a -6.7805 116a 0.9846 6.85
96a -6.7805 117a 0.9918 9.87
96a -6.7805 119a 1.2218 1.26

137 singlet∆E (eV): 7.17Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 104a -0.5073 1.85
93a -7.4010 110a 0.3967 12.32
94a -7.2710 110a 0.3967 2.39
94a -7.2710 113a 0.7210 1.18
95a -7.1150 110a 0.3967 1.44
95a -7.1150 112a 0.6736 4.64
95a -7.1150 113a 0.7210 3.76
95a -7.1150 114a 0.7825 1.14
96a -6.7805 115a 0.9189 22.96
96a -6.7805 117a 0.9918 2.46

138 singlet∆E (eV): 7.18Osc. strength : 8.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 109a 0.2254 1.17
94a -7.2710 110a 0.3967 2.15
94a -7.2710 112a 0.6736 2.24
94a -7.2710 113a 0.7210 3.06
95a -7.1150 112a 0.6736 20.9
95a -7.1150 113a 0.7210 14.68
96a -6.7805 115a 0.9189 10.99
96a -6.7805 117a 0.9918 4.69
96a -6.7805 118a 1.1454 1.95
96a -6.7805 119a 1.2218 1.4

139 singlet∆E (eV): 7.20Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 109a 0.2254 2.46
93a -7.4010 110a 0.3967 5.43
94a -7.2710 113a 0.7210 3.3
95a -7.1150 111a 0.6387 6.32
95a -7.1150 112a 0.6736 5.7
95a -7.1150 113a 0.7210 15.02
95a -7.1150 114a 0.7825 1.45
95a -7.1150 116a 0.9846 2.03
95a -7.1150 117a 0.9918 1.51
96a -6.7805 115a 0.9189 4.64

140 singlet∆E (eV): 7.21Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 104a -0.5073 1.19
93a -7.4010 110a 0.3967 4
94a -7.2710 111a 0.6387 2.28
94a -7.2710 113a 0.7210 2.4
95a -7.1150 112a 0.6736 2.59
95a -7.1150 113a 0.7210 2.04
95a -7.1150 114a 0.7825 2.4
95a -7.1150 115a 0.9189 1.52
95a -7.1150 116a 0.9846 3.41
95a -7.1150 117a 0.9918 1.58

141 singlet∆E (eV): 7.22Osc. strength : 7.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 104a -0.5073 2.67
92a -8.3074 105a -0.1737 1.18
93a -7.4010 108a 0.1090 1.66
93a -7.4010 109a 0.2254 6.06
93a -7.4010 110a 0.3967 2.93
94a -7.2710 111a 0.6387 1.31
94a -7.2710 112a 0.6736 1.71
94a -7.2710 113a 0.7210 4.72
95a -7.1150 112a 0.6736 2
95a -7.1150 113a 0.7210 10.1

142 singlet∆E (eV): 7.23Osc. strength : 8.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 104a -0.5073 70.27
90a -8.3926 103a -0.7086 2.38
90a -8.3926 104a -0.5073 1.58
91a -8.3689 107a -0.0948 1.41
92a -8.3074 105a -0.1737 1.48
94a -7.2710 113a 0.7210 1.92
95a -7.1150 113a 0.7210 1.69

143 singlet∆E (eV): 7.24Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 104a -0.5073 3.64
92a -8.3074 105a -0.1737 1.12
93a -7.4010 109a 0.2254 1.41
97a -6.7024 112a 0.6736 3.4
97a -6.7024 113a 0.7210 3.71
97a -6.7024 115a 0.9189 26.8
97a -6.7024 116a 0.9846 5.98
97a -6.7024 117a 0.9918 5.37
97a -6.7024 119a 1.2218 1.44
98a -6.6910 112a 0.6736 1.78

144 singlet∆E (eV): 7.27Osc. strength : 2.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 104a -0.5073 1.49
93a -7.4010 110a 0.3967 3.39
93a -7.4010 112a 0.6736 1.42
94a -7.2710 111a 0.6387 1.73
95a -7.1150 111a 0.6387 2.57
95a -7.1150 113a 0.7210 1.15
95a -7.1150 114a 0.7825 5.05
95a -7.1150 115a 0.9189 1.17
96a -6.7805 118a 1.1454 8.02
96a -6.7805 120a 1.2844 2.04

145 singlet∆E (eV): 7.28Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 109a 0.2254 2.16
93a -7.4010 110a 0.3967 2.69
93a -7.4010 111a 0.6387 3.44
94a -7.2710 109a 0.2254 1.23
94a -7.2710 111a 0.6387 10.85
94a -7.2710 112a 0.6736 3.39
94a -7.2710 113a 0.7210 2.67
95a -7.1150 111a 0.6387 6.16
95a -7.1150 117a 0.9918 1.48
96a -6.7805 116a 0.9846 3.78

146 singlet∆E (eV): 7.28Osc. strength : 9.40E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3074 105a -0.1737 2.27
93a -7.4010 110a 0.3967 1.54
93a -7.4010 111a 0.6387 4.99
94a -7.2710 111a 0.6387 2.51
94a -7.2710 112a 0.6736 19.58
94a -7.2710 114a 0.7825 4.63
94a -7.2710 116a 0.9846 1.45
94a -7.2710 117a 0.9918 2.67
95a -7.1150 111a 0.6387 1.23
95a -7.1150 114a 0.7825 7.59

147 singlet∆E (eV): 7.29Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3074 105a -0.1737 62.86
92a -8.3074 106a -0.1542 1.17
92a -8.3074 108a 0.1090 2.23
92a -8.3074 109a 0.2254 1.29
92a -8.3074 110a 0.3967 3.62
92a -8.3074 114a 0.7825 1.41
94a -7.2710 111a 0.6387 1.53
97a -6.7024 115a 0.9189 2.84
97a -6.7024 120a 1.2844 1.02
100a -6.1074 124a 1.8414 1.52

148 singlet∆E (eV): 7.29Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 106a -0.1542 2.86
90a -8.3926 106a -0.1542 1.08
91a -8.3689 106a -0.1542 62.45
91a -8.3689 107a -0.0948 1.9
92a -8.3074 106a -0.1542 9.86
94a -7.2710 110a 0.3967 2.13
95a -7.1150 113a 0.7210 1.17

149 singlet∆E (eV): 7.30Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 106a -0.1542 2.38
92a -8.3074 105a -0.1737 2.69
93a -7.4010 110a 0.3967 1.24
95a -7.1150 114a 0.7825 3.25
97a -6.7024 117a 0.9918 1.86
97a -6.7024 119a 1.2218 1.71
97a -6.7024 120a 1.2844 1.27
98a -6.6910 114a 0.7825 1.26
98a -6.6910 117a 0.9918 3.47
98a -6.6910 119a 1.2218 3.55

150 singlet∆E (eV): 7.32Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3074 105a -0.1737 1.67
94a -7.2710 111a 0.6387 2.61
94a -7.2710 114a 0.7825 1.8
94a -7.2710 116a 0.9846 1.4
95a -7.1150 117a 0.9918 2.51
96a -6.7805 114a 0.7825 5.9
96a -6.7805 115a 0.9189 7.21
96a -6.7805 116a 0.9846 2.31
96a -6.7805 117a 0.9918 17.78
96a -6.7805 120a 1.2844 1.07

151 singlet∆E (eV): 7.32Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 108a 0.1090 1.04
93a -7.4010 112a 0.6736 1.39
94a -7.2710 112a 0.6736 3.04
94a -7.2710 113a 0.7210 1.04
94a -7.2710 117a 0.9918 2.85
95a -7.1150 111a 0.6387 1.01
95a -7.1150 117a 0.9918 8.73
95a -7.1150 118a 1.1454 2.6
97a -6.7024 111a 0.6387 1.55
97a -6.7024 115a 0.9189 2.85

152 singlet∆E (eV): 7.33Osc. strength : 8.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 114a 0.7825 2.25
93a -7.4010 115a 0.9189 1.79
93a -7.4010 117a 0.9918 2.03
94a -7.2710 112a 0.6736 4.11
94a -7.2710 113a 0.7210 4.98
94a -7.2710 114a 0.7825 2.97
94a -7.2710 115a 0.9189 1.31
95a -7.1150 111a 0.6387 1.55
95a -7.1150 114a 0.7825 13.43
95a -7.1150 115a 0.9189 3.16

153 singlet∆E (eV): 7.35Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 105a -0.1737 2.45
91a -8.3689 107a -0.0948 1.04
93a -7.4010 109a 0.2254 1.48
93a -7.4010 113a 0.7210 1.49
94a -7.2710 111a 0.6387 5.77
94a -7.2710 112a 0.6736 1.83
95a -7.1150 114a 0.7825 3.6
95a -7.1150 115a 0.9189 1.6
95a -7.1150 117a 0.9918 2.28
96a -6.7805 116a 0.9846 1.13

154 singlet∆E (eV): 7.35Osc. strength : 5.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.3074 105a -0.1737 1.05
93a -7.4010 110a 0.3967 1.48
93a -7.4010 111a 0.6387 1.09
94a -7.2710 113a 0.7210 3.16
95a -7.1150 113a 0.7210 2.63
95a -7.1150 114a 0.7825 5.66
96a -6.7805 115a 0.9189 3.14
96a -6.7805 117a 0.9918 3
97a -6.7024 113a 0.7210 1.27
97a -6.7024 114a 0.7825 1.99

155 singlet∆E (eV): 7.35Osc. strength : 5.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 105a -0.1737 2.41
91a -8.3689 107a -0.0948 6.93
93a -7.4010 117a 0.9918 1.37
94a -7.2710 111a 0.6387 3.28
95a -7.1150 115a 0.9189 1.34
95a -7.1150 117a 0.9918 4.52
95a -7.1150 118a 1.1454 1.01
96a -6.7805 115a 0.9189 4.92
96a -6.7805 116a 0.9846 1.51
96a -6.7805 117a 0.9918 1.03

156 singlet∆E (eV): 7.36Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 105a -0.1737 1.14
93a -7.4010 111a 0.6387 3.29
93a -7.4010 112a 0.6736 2.78
93a -7.4010 115a 0.9189 1.41
93a -7.4010 116a 0.9846 2.91
94a -7.2710 111a 0.6387 1.03
94a -7.2710 112a 0.6736 6.07
94a -7.2710 113a 0.7210 21.83
95a -7.1150 111a 0.6387 1.12
95a -7.1150 112a 0.6736 1.3

157 singlet∆E (eV): 7.36Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 105a -0.1737 2.38
90a -8.3926 107a -0.0948 1.34
91a -8.3689 105a -0.1737 2.64
91a -8.3689 107a -0.0948 2.51
93a -7.4010 109a 0.2254 1.61
93a -7.4010 110a 0.3967 1.43
94a -7.2710 111a 0.6387 7.73
94a -7.2710 112a 0.6736 1.22
95a -7.1150 112a 0.6736 2.48
95a -7.1150 114a 0.7825 5.51

158 singlet∆E (eV): 7.37Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 111a 0.6387 2.08
93a -7.4010 112a 0.6736 2.32
93a -7.4010 113a 0.7210 2.4
93a -7.4010 115a 0.9189 1.19
94a -7.2710 114a 0.7825 2.27
94a -7.2710 116a 0.9846 5.21
95a -7.1150 114a 0.7825 2.05
95a -7.1150 116a 0.9846 6.8
96a -6.7805 115a 0.9189 3.97
96a -6.7805 116a 0.9846 1.99

159 singlet∆E (eV): 7.37Osc. strength : 7.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 1.22
88a -9.2638 105a -0.1737 1.24
88a -9.2638 106a -0.1542 1.61
88a -9.2638 107a -0.0948 1.4
89a -8.5562 104a -0.5073 1.56
91a -8.3689 105a -0.1737 22.13
91a -8.3689 107a -0.0948 10.1
92a -8.3074 107a -0.0948 5.14
93a -7.4010 114a 0.7825 1.09
95a -7.1150 118a 1.1454 2.68

160 singlet∆E (eV): 7.39Osc. strength : 3.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 105a -0.1737 2.56
94a -7.2710 111a 0.6387 2.15
95a -7.1150 113a 0.7210 1.98
95a -7.1150 114a 0.7825 7.32
95a -7.1150 115a 0.9189 1.37
96a -6.7805 116a 0.9846 1.69
96a -6.7805 117a 0.9918 1.56
96a -6.7805 118a 1.1454 1.92
96a -6.7805 119a 1.2218 14.88
97a -6.7024 113a 0.7210 1.33

161 singlet∆E (eV): 7.39Osc. strength : 2.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 106a -0.1542 1.39
89a -8.5562 108a 0.1090 5.99
90a -8.3926 105a -0.1737 42.28
90a -8.3926 107a -0.0948 8.46
91a -8.3689 107a -0.0948 2.45
94a -7.2710 110a 0.3967 1.91
95a -7.1150 110a 0.3967 1.2
95a -7.1150 115a 0.9189 1.19
96a -6.7805 118a 1.1454 5.06
97a -6.7024 118a 1.1454 1.03

162 singlet∆E (eV): 7.40Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 105a -0.1737 5.91
90a -8.3926 107a -0.0948 1.43
92a -8.3074 106a -0.1542 1.22
94a -7.2710 112a 0.6736 1.15
94a -7.2710 113a 0.7210 3.54
95a -7.1150 117a 0.9918 1.06
96a -6.7805 118a 1.1454 1.79
97a -6.7024 113a 0.7210 1.77
97a -6.7024 115a 0.9189 3.46
97a -6.7024 116a 0.9846 3.29

163 singlet∆E (eV): 7.41Osc. strength : 5.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 106a -0.1542 6.3
90a -8.3926 105a -0.1737 2.85
91a -8.3689 106a -0.1542 3.49
92a -8.3074 106a -0.1542 21.36
93a -7.4010 111a 0.6387 1.12
94a -7.2710 112a 0.6736 1.7
94a -7.2710 114a 0.7825 1.1
96a -6.7805 119a 1.2218 6.91
96a -6.7805 121a 1.3313 2.84
97a -6.7024 116a 0.9846 1.24

164 singlet∆E (eV): 7.41Osc. strength : 4.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 112a 0.6736 1.54
93a -7.4010 113a 0.7210 6.08
93a -7.4010 115a 0.9189 1.49
94a -7.2710 112a 0.6736 7.41
94a -7.2710 113a 0.7210 5
94a -7.2710 114a 0.7825 2.94
94a -7.2710 115a 0.9189 2.11
94a -7.2710 117a 0.9918 1.22
95a -7.1150 113a 0.7210 3
95a -7.1150 115a 0.9189 4.32

165 singlet∆E (eV): 7.42Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 105a -0.1737 8.56
91a -8.3689 107a -0.0948 1.77
93a -7.4010 114a 0.7825 6.4
94a -7.2710 111a 0.6387 1.05
94a -7.2710 114a 0.7825 1.65
94a -7.2710 116a 0.9846 1.66
95a -7.1150 114a 0.7825 1.18
95a -7.1150 116a 0.9846 3.26
95a -7.1150 118a 1.1454 1.92
96a -6.7805 119a 1.2218 2.9

166 singlet∆E (eV): 7.43Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 2.28
88a -9.2638 106a -0.1542 6.83
91a -8.3689 105a -0.1737 4.91
91a -8.3689 106a -0.1542 6.47
92a -8.3074 106a -0.1542 23.71
94a -7.2710 113a 0.7210 1.51
94a -7.2710 115a 0.9189 1.15
95a -7.1150 116a 0.9846 1.22
96a -6.7805 118a 1.1454 1.67
96a -6.7805 119a 1.2218 5.13

167 singlet∆E (eV): 7.43Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 108a 0.1090 1.22
91a -8.3689 105a -0.1737 9.31
91a -8.3689 107a -0.0948 8.14
92a -8.3074 107a -0.0948 1.49
93a -7.4010 112a 0.6736 1.87
95a -7.1150 116a 0.9846 1.21
96a -6.7805 116a 0.9846 2.64
96a -6.7805 118a 1.1454 1.4
96a -6.7805 121a 1.3313 2.87
97a -6.7024 116a 0.9846 1.62

168 singlet∆E (eV): 7.44Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 1.09
88a -9.2638 105a -0.1737 1.17
88a -9.2638 107a -0.0948 1.27
90a -8.3926 105a -0.1737 1.04
90a -8.3926 108a 0.1090 1.9
91a -8.3689 105a -0.1737 7.48
91a -8.3689 106a -0.1542 2.73
91a -8.3689 107a -0.0948 8.64
92a -8.3074 106a -0.1542 10
92a -8.3074 107a -0.0948 5.33

169 singlet∆E (eV): 7.45Osc. strength : 4.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 5.57
88a -9.2638 105a -0.1737 1.14
88a -9.2638 107a -0.0948 1.32
91a -8.3689 105a -0.1737 5.26
91a -8.3689 107a -0.0948 13.94
93a -7.4010 111a 0.6387 1.87
93a -7.4010 112a 0.6736 8.33
93a -7.4010 113a 0.7210 2.32
93a -7.4010 114a 0.7825 4.51
93a -7.4010 116a 0.9846 1.08

170 singlet∆E (eV): 7.45Osc. strength : 2.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 30.66
88a -9.2638 102a -0.8917 1.48
88a -9.2638 105a -0.1737 9.16
88a -9.2638 107a -0.0948 10.53
91a -8.3689 105a -0.1737 4.6
91a -8.3689 107a -0.0948 2.47
92a -8.3074 106a -0.1542 2.25
92a -8.3074 107a -0.0948 2.34
93a -7.4010 112a 0.6736 4.67
93a -7.4010 113a 0.7210 1.94

171 singlet∆E (eV): 7.46Osc. strength : 4.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 105a -0.1737 2.49
91a -8.3689 105a -0.1737 2.02
91a -8.3689 107a -0.0948 3.21
93a -7.4010 110a 0.3967 2.47
93a -7.4010 111a 0.6387 7.46
93a -7.4010 112a 0.6736 8.27
93a -7.4010 115a 0.9189 2.12
93a -7.4010 117a 0.9918 4.37
93a -7.4010 118a 1.1454 3.52
94a -7.2710 111a 0.6387 6.27

172 singlet∆E (eV): 7.46Osc. strength : 9.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.3689 107a -0.0948 2.35
94a -7.2710 113a 0.7210 1.78
94a -7.2710 114a 0.7825 1.96
97a -6.7024 116a 0.9846 2.89
97a -6.7024 117a 0.9918 2
97a -6.7024 118a 1.1454 9.35
97a -6.7024 119a 1.2218 11.92
97a -6.7024 120a 1.2844 13.36
97a -6.7024 121a 1.3313 3.45
97a -6.7024 122a 1.5338 3.71

173 singlet∆E (eV): 7.48Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 2.31
89a -8.5562 105a -0.1737 2.02
90a -8.3926 106a -0.1542 3.17
90a -8.3926 107a -0.0948 1.25
92a -8.3074 106a -0.1542 1.73
92a -8.3074 107a -0.0948 2.84
93a -7.4010 110a 0.3967 1.11
93a -7.4010 111a 0.6387 21.95
93a -7.4010 114a 0.7825 5.06
93a -7.4010 115a 0.9189 1.25

174 singlet∆E (eV): 7.49Osc. strength : 9.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 104a -0.5073 1.57
88a -9.2638 106a -0.1542 7.28
89a -8.5562 105a -0.1737 19.97
89a -8.5562 107a -0.0948 7.05
90a -8.3926 106a -0.1542 6.61
90a -8.3926 107a -0.0948 1.22
90a -8.3926 108a 0.1090 10.9
91a -8.3689 107a -0.0948 1.51
92a -8.3074 106a -0.1542 5.38
92a -8.3074 107a -0.0948 5.25

175 singlet∆E (eV): 7.50Osc. strength : 3.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 1.9
88a -9.2638 104a -0.5073 2.01
88a -9.2638 105a -0.1737 1.48
88a -9.2638 106a -0.1542 9.7
88a -9.2638 107a -0.0948 1.79
90a -8.3926 106a -0.1542 11.32
90a -8.3926 107a -0.0948 1.94
92a -8.3074 106a -0.1542 3.42
92a -8.3074 107a -0.0948 1.97
94a -7.2710 114a 0.7825 1.28

176 singlet∆E (eV): 7.50Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 2.01
88a -9.2638 104a -0.5073 3.23
88a -9.2638 105a -0.1737 1.27
88a -9.2638 106a -0.1542 15.2
88a -9.2638 107a -0.0948 1.53
89a -8.5562 105a -0.1737 14.47
89a -8.5562 107a -0.0948 4.13
90a -8.3926 108a 0.1090 6.89
92a -8.3074 106a -0.1542 8.34
92a -8.3074 107a -0.0948 6.86

177 singlet∆E (eV): 7.51Osc. strength : 4.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 2.3
92a -8.3074 107a -0.0948 5
93a -7.4010 111a 0.6387 4.37
93a -7.4010 112a 0.6736 3.15
93a -7.4010 114a 0.7825 6.66
93a -7.4010 117a 0.9918 2.71
94a -7.2710 114a 0.7825 3.16
95a -7.1150 112a 0.6736 1
95a -7.1150 116a 0.9846 1.5
96a -6.7805 120a 1.2844 1.29

178 singlet∆E (eV): 7.52Osc. strength : 6.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 6.56
89a -8.5562 105a -0.1737 1.04
90a -8.3926 105a -0.1737 2.21
90a -8.3926 106a -0.1542 8.35
90a -8.3926 107a -0.0948 9.26
92a -8.3074 106a -0.1542 1.47
92a -8.3074 107a -0.0948 3.25
93a -7.4010 111a 0.6387 8.32
93a -7.4010 112a 0.6736 4.52
93a -7.4010 113a 0.7210 1.1

179 singlet∆E (eV): 7.52Osc. strength : 3.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 1.94
88a -9.2638 106a -0.1542 3.85
89a -8.5562 105a -0.1737 1.58
91a -8.3689 107a -0.0948 1.59
92a -8.3074 107a -0.0948 6.33
94a -7.2710 114a 0.7825 1.69
95a -7.1150 115a 0.9189 1.13
96a -6.7805 120a 1.2844 1.37
96a -6.7805 121a 1.3313 6.83
97a -6.7024 121a 1.3313 2.05

180 singlet∆E (eV): 7.53Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 106a -0.1542 2.2
90a -8.3926 105a -0.1737 4.42
90a -8.3926 107a -0.0948 10.45
91a -8.3689 105a -0.1737 2.86
91a -8.3689 107a -0.0948 7.11
92a -8.3074 105a -0.1737 1.9
92a -8.3074 107a -0.0948 22.62
93a -7.4010 111a 0.6387 1.76
96a -6.7805 120a 1.2844 4.16
97a -6.7024 121a 1.3313 2.36

181 singlet∆E (eV): 7.54Osc. strength : 2.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 3.18
88a -9.2638 104a -0.5073 1.93
88a -9.2638 106a -0.1542 11.64
89a -8.5562 106a -0.1542 2.61
89a -8.5562 107a -0.0948 1.33
90a -8.3926 105a -0.1737 6.77
90a -8.3926 106a -0.1542 21.48
90a -8.3926 107a -0.0948 21.93
91a -8.3689 106a -0.1542 1.44
92a -8.3074 106a -0.1542 1.3

182 singlet∆E (eV): 7.54Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 1.64
90a -8.3926 106a -0.1542 6.93
90a -8.3926 107a -0.0948 1.72
92a -8.3074 107a -0.0948 2.32
93a -7.4010 112a 0.6736 2.45
93a -7.4010 114a 0.7825 3.55
94a -7.2710 117a 0.9918 1.05
95a -7.1150 116a 0.9846 1.15
96a -6.7805 120a 1.2844 3.28
97a -6.7024 116a 0.9846 2.61

183 singlet∆E (eV): 7.55Osc. strength : 2.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 106a -0.1542 1.31
89a -8.5562 105a -0.1737 1.3
89a -8.5562 107a -0.0948 1.45
90a -8.3926 106a -0.1542 25.23
90a -8.3926 107a -0.0948 3.98
90a -8.3926 108a 0.1090 1.39
92a -8.3074 107a -0.0948 2.68
93a -7.4010 111a 0.6387 3.13
93a -7.4010 112a 0.6736 7.06
93a -7.4010 114a 0.7825 1.73

184 singlet∆E (eV): 7.57Osc. strength : 6.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.3926 106a -0.1542 3.88
90a -8.3926 107a -0.0948 1.79
91a -8.3689 107a -0.0948 1.03
92a -8.3074 107a -0.0948 1.13
93a -7.4010 116a 0.9846 2.69
95a -7.1150 115a 0.9189 2.52
95a -7.1150 116a 0.9846 5.65
96a -6.7805 120a 1.2844 4.43
96a -6.7805 121a 1.3313 2.89
98a -6.6910 121a 1.3313 2.1

185 singlet∆E (eV): 7.59Osc. strength : 2.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 10.05
88a -9.2638 102a -0.8917 4.41
88a -9.2638 103a -0.7086 2.11
88a -9.2638 105a -0.1737 4.69
88a -9.2638 106a -0.1542 1.28
88a -9.2638 107a -0.0948 4.99
92a -8.3074 107a -0.0948 1.42
93a -7.4010 111a 0.6387 1.29
93a -7.4010 113a 0.7210 9.24
93a -7.4010 114a 0.7825 1.63

186 singlet∆E (eV): 7.60Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 4.03
88a -9.2638 102a -0.8917 2.4
88a -9.2638 105a -0.1737 3.51
88a -9.2638 107a -0.0948 4.05
90a -8.3926 105a -0.1737 2.46
90a -8.3926 107a -0.0948 6.39
92a -8.3074 107a -0.0948 1.83
93a -7.4010 112a 0.6736 6.54
93a -7.4010 113a 0.7210 25.21
93a -7.4010 116a 0.9846 1.03

187 singlet∆E (eV): 7.60Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 7.92
88a -9.2638 102a -0.8917 5.36
88a -9.2638 103a -0.7086 1.86
88a -9.2638 105a -0.1737 4.91
88a -9.2638 107a -0.0948 5.54
90a -8.3926 107a -0.0948 3.46
92a -8.3074 107a -0.0948 3.49
93a -7.4010 112a 0.6736 1.94
93a -7.4010 113a 0.7210 3.71
93a -7.4010 116a 0.9846 5.76

188 singlet∆E (eV): 7.60Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -7.2710 117a 0.9918 1.08
96a -6.7805 120a 1.2844 11.86
96a -6.7805 121a 1.3313 5.65
97a -6.7024 119a 1.2218 1.6
97a -6.7024 120a 1.2844 8.06
98a -6.6910 118a 1.1454 3.97
98a -6.6910 120a 1.2844 12.75
98a -6.6910 121a 1.3313 20.92
98a -6.6910 123a 1.6398 6.22
98a -6.6910 124a 1.8414 2.88

189 singlet∆E (eV): 7.61Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.2638 101a -1.1054 1.04
89a -8.5562 106a -0.1542 1.24
90a -8.3926 105a -0.1737 1.36
90a -8.3926 107a -0.0948 3.5
93a -7.4010 111a 0.6387 6.56
93a -7.4010 113a 0.7210 9.44
94a -7.2710 113a 0.7210 5.99
94a -7.2710 114a 0.7825 1.29
94a -7.2710 115a 0.9189 3.78
94a -7.2710 117a 0.9918 4.15

190 singlet∆E (eV): 7.62Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 116a 0.9846 5.03
93a -7.4010 117a 0.9918 1.93
94a -7.2710 114a 0.7825 1.63
94a -7.2710 116a 0.9846 2.79
95a -7.1150 117a 0.9918 1.05
96a -6.7805 120a 1.2844 1.17
96a -6.7805 122a 1.5338 3.17
97a -6.7024 118a 1.1454 2.39
97a -6.7024 121a 1.3313 16.83
97a -6.7024 122a 1.5338 1.35

191 singlet∆E (eV): 7.62Osc. strength : 5.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 116a 0.9846 7.9
93a -7.4010 117a 0.9918 3.72
94a -7.2710 116a 0.9846 4.39
96a -6.7805 120a 1.2844 1.68
96a -6.7805 121a 1.3313 1.33
97a -6.7024 118a 1.1454 2.85
97a -6.7024 119a 1.2218 7.07
97a -6.7024 121a 1.3313 22.72
97a -6.7024 122a 1.5338 1.09
97a -6.7024 123a 1.6398 1.46

192 singlet∆E (eV): 7.63Osc. strength : 2.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 113a 0.7210 3.67
93a -7.4010 114a 0.7825 2.75
94a -7.2710 115a 0.9189 1.96
94a -7.2710 116a 0.9846 1.02
94a -7.2710 117a 0.9918 3.22
95a -7.1150 115a 0.9189 1.36
96a -6.7805 122a 1.5338 4.45
96a -6.7805 123a 1.6398 2.45
98a -6.6910 122a 1.5338 1.44
99a -6.5059 123a 1.6398 4.69

193 singlet∆E (eV): 7.64Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 114a 0.7825 3.64
93a -7.4010 115a 0.9189 1.87
93a -7.4010 116a 0.9846 6.62
93a -7.4010 117a 0.9918 4.84
93a -7.4010 118a 1.1454 1.68
94a -7.2710 112a 0.6736 2.3
94a -7.2710 114a 0.7825 5.49
94a -7.2710 116a 0.9846 10.73
94a -7.2710 117a 0.9918 1.4
95a -7.1150 112a 0.6736 1.42

194 singlet∆E (eV): 7.66Osc. strength : 2.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -7.4010 116a 0.9846 1.37
93a -7.4010 117a 0.9918 1.19
94a -7.2710 116a 0.9846 2.66
96a -6.7805 119a 1.2218 2.51
96a -6.7805 120a 1.2844 2.38
96a -6.7805 121a 1.3313 3.42
96a -6.7805 123a 1.6398 1.68
96a -6.7805 126a 1.9342 1.13
97a -6.7024 119a 1.2218 2.42
97a -6.7024 120a 1.2844 1.44

195 singlet∆E (eV): 7.66Osc. strength : 9.24E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 106a -0.1542 2.25
93a -7.4010 113a 0.7210 1.49
93a -7.4010 115a 0.9189 1.16
93a -7.4010 116a 0.9846 2.52
94a -7.2710 112a 0.6736 1.66
94a -7.2710 116a 0.9846 9.2
94a -7.2710 117a 0.9918 1.05
95a -7.1150 114a 0.7825 1.44
95a -7.1150 119a 1.2218 1.53
96a -6.7805 122a 1.5338 12.75

196 singlet∆E (eV): 7.67Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5046 101a -1.1054 1.7
89a -8.5562 106a -0.1542 1.86
94a -7.2710 116a 0.9846 3.65
96a -6.7805 122a 1.5338 15.75
97a -6.7024 122a 1.5338 2.58
98a -6.6910 122a 1.5338 6.9
99a -6.5059 122a 1.5338 1.86
99a -6.5059 126a 1.9342 1.79
100a -6.1074 128a 2.1487 6.06
100a -6.1074 129a 2.2233 2.05

197 singlet∆E (eV): 7.68Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5046 101a -1.1054 70.7
87a -9.5046 104a -0.5073 1.28
87a -9.5046 105a -0.1737 2.47
87a -9.5046 106a -0.1542 5.92
87a -9.5046 107a -0.0948 2.69
88a -9.2638 107a -0.0948 1.03
100a -6.1074 130a 2.2654 1.13

198 singlet∆E (eV): 7.69Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 105a -0.1737 4.38
89a -8.5562 106a -0.1542 68.92
89a -8.5562 107a -0.0948 4.55
94a -7.2710 115a 0.9189 2.13
94a -7.2710 116a 0.9846 1.32
95a -7.1150 115a 0.9189 1.76
100a -6.1074 129a 2.2233 1.25
100a -6.1074 130a 2.2654 3.02

199 singlet∆E (eV): 7.70Osc. strength : 9.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.5046 101a -1.1054 3.51
93a -7.4010 112a 0.6736 1.23
93a -7.4010 114a 0.7825 2.95
93a -7.4010 116a 0.9846 2.17
94a -7.2710 115a 0.9189 1.34
94a -7.2710 116a 0.9846 1.15
94a -7.2710 117a 0.9918 5.58
94a -7.2710 118a 1.1454 1.17
95a -7.1150 115a 0.9189 2.28
95a -7.1150 120a 1.2844 1.4

200 singlet∆E (eV): 7.71Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5562 106a -0.1542 2.21
89a -8.5562 107a -0.0948 1.34
93a -7.4010 114a 0.7825 2.1
93a -7.4010 116a 0.9846 1.43
93a -7.4010 117a 0.9918 2.55
94a -7.2710 114a 0.7825 3.82
94a -7.2710 115a 0.9189 17.13
94a -7.2710 116a 0.9846 1.29
94a -7.2710 117a 0.9918 8.33
95a -7.1150 115a 0.9189 10.93

Final results

Total Energy -1893.50244579 Eh
Final Single Point Energy -1893.41117116
CPCM Dielectric -0.06961212 Eh
Nuclear Repulsion 2653.72006315 Eh

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