GENERAL INFO

Title: /Principal_dataset/3i 3i-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328715
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C13H12N6O2S3
Calculation type: Single point
Method: DFT ( 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 C21 1.648051
S2 C19 1.647686
H3 C11 1.079189
N4 C22 1.334149
N4 H29 1.029576
N4 H28 1.004568
N5 H30 1.026225
N5 H31 1.004510
N5 C16 1.342135
O6 C25 1.233805
O7 C15 1.229689
C8 C12 1.506658
C8 C14 1.510263
C8 H34 1.094534
C8 C24 1.506861
C9 C10 1.416959
C9 C11 1.361273
C9 H35 1.082025
C10 C12 1.363870
C10 H36 1.081640
C11 S13 1.706265
C12 S13 1.715774
C14 C15 1.423605
C14 C16 1.379292
C15 N17 1.394362
C16 N18 1.370293
N17 C19 1.350574
N17 H33 1.009572
N18 C19 1.364312
N18 H27 1.008143
N20 C22 1.373661
N20 C21 1.362596
N20 H26 1.008188
C21 N23 1.351139
C22 C24 1.380971
N23 C25 1.391807
N23 H32 1.009364
C24 C25 1.422864

Total SCF energy

Value Units
Total Energy -2174.88889953 Eh
Nuclear Repulsion 2559.09314091 Eh
Electronic Energy -4733.98204044 Eh
One Electron Energy -8075.73331870 Eh
Two Electron Energy 3341.75127826 Eh
Potential Energy -4342.77300957 Eh
Kinetic Energy 2167.88411004 Eh
Virial Ratio 2.00323116

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.38229 4.25221 -0.13009
y 3.79065 -3.58970 0.20095
z 3.19601 -3.01186 0.18415
μ [Debye] 0.76766

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 -79.926827 0.00 0 0.0000
1 singlet -79.781663 3.95 31860 313.878 2.13E-04 -3.91E-02 2.58E-02 1.35E-03 4.69E-02
2 singlet -79.780973 3.97 32011 312.393 4.32E-05 -1.02E-02 -2.00E-05 -1.84E-02 2.09E-02
3 singlet -79.766938 4.35 35091 284.972 3.32E-01 -1.73 -2.94E-01 -1.57E-01 1.76
4 singlet -79.764290 4.42 35673 280.330 4.69E-03 -1.76E-01 -1.05E-01 -3.47E-02 2.08E-01
5 singlet -79.759439 4.55 36737 272.204 1.82E-02 -6.60E-02 -3.51E-01 -1.87E-01 4.04E-01
6 singlet -79.758605 4.58 36920 270.855 2.58E-02 -4.55E-01 -2.63E-02 -1.48E-01 4.80E-01
7 singlet -79.755722 4.66 37553 266.293 6.37E-02 -1.48E-01 4.71E-01 5.60E-01 7.47E-01
8 singlet -79.752248 4.75 38316 260.993 6.59E-02 2.45E-01 6.55E-01 -2.77E-01 7.52E-01
9 singlet -79.750969 4.79 38596 259.095 3.25E-02 5.10E-01 -2.73E-02 1.29E-01 5.27E-01
10 singlet -79.749649 4.82 38886 257.164 3.53E-02 4.77E-01 1.86E-01 1.92E-01 5.47E-01
11 singlet -79.748861 4.84 39059 256.026 1.65E-02 3.65E-01 -2.45E-02 7.41E-02 3.73E-01
12 singlet -79.746507 4.91 39576 252.684 6.42E-03 1.84E-01 -1.34E-01 -3.67E-02 2.31E-01
13 singlet -79.745836 4.92 39723 251.746 5.55E-04 2.78E-02 5.68E-02 2.42E-02 6.78E-02
14 singlet -79.745367 4.94 39826 251.096 7.41E-03 2.09E-01 8.55E-02 -9.97E-02 2.47E-01
15 singlet -79.742361 5.02 40485 247.005 1.37E-01 2.95E-01 -7.40E-01 -6.95E-01 1.05
16 singlet -79.740942 5.06 40797 245.119 4.69E-03 -7.26E-02 1.00E-01 1.50E-01 1.94E-01
17 singlet -79.739193 5.11 41181 242.834 9.31E-03 -2.47E-01 6.00E-03 -1.14E-01 2.72E-01
18 singlet -79.738119 5.13 41417 241.452 9.58E-02 8.71E-01 5.22E-02 -4.19E-03 8.72E-01
19 singlet -79.737861 5.14 41473 241.123 1.74E-02 -3.32E-01 -1.49E-01 7.24E-02 3.71E-01
20 singlet -79.736898 5.17 41684 239.900 1.94E-02 -3.91E-01 2.53E-02 8.60E-03 3.92E-01
21 singlet -79.736667 5.17 41735 239.608 3.07E-02 4.56E-01 1.45E-01 1.14E-01 4.92E-01
22 singlet -79.735763 5.20 41934 238.475 3.88E-02 -4.73E-01 -1.79E-01 -2.19E-01 5.51E-01
23 singlet -79.733189 5.27 42499 235.305 2.30E-02 -2.35E-01 -2.83E-01 -2.06E-01 4.22E-01
24 singlet -79.732123 5.30 42732 234.017 1.07E-02 8.39E-02 -2.66E-01 6.95E-02 2.87E-01
25 singlet -79.731027 5.33 42973 232.706 4.16E-02 1.75E-01 -2.55E-01 4.72E-01 5.65E-01
26 singlet -79.730480 5.34 43093 232.058 1.71E-02 -8.46E-02 3.36E-01 1.00E-01 3.61E-01
27 singlet -79.729082 5.38 43400 230.418 2.21E-04 6.10E-03 -2.79E-03 -4.04E-02 4.09E-02
28 singlet -79.727312 5.43 43788 228.373 2.53E-03 1.18E-01 6.93E-02 -1.65E-02 1.38E-01
29 singlet -79.726859 5.44 43888 227.856 5.00E-02 -4.05E-01 -4.10E-01 -2.06E-01 6.12E-01
30 singlet -79.726471 5.45 43973 227.415 4.18E-03 1.09E-01 1.22E-01 6.64E-02 1.77E-01
31 singlet -79.725832 5.47 44113 226.692 3.29E-01 1.45 5.75E-01 -1.22E-01 1.56
32 singlet -79.722688 5.55 44803 223.200 8.21E-03 -1.78E-01 -1.42E-01 -8.92E-02 2.45E-01
33 singlet -79.721963 5.57 44962 222.411 1.26E-02 -2.79E-01 -9.22E-02 7.79E-02 3.04E-01
34 singlet -79.720785 5.61 45221 221.139 1.83E-02 1.64E-01 3.25E-01 2.96E-02 3.65E-01
35 singlet -79.719933 5.63 45408 220.228 3.12E-02 1.15E-01 -2.83E-01 -3.64E-01 4.75E-01
36 singlet -79.718263 5.68 45774 218.465 6.28E-02 2.62E-01 -3.79E-01 -4.89E-01 6.72E-01
37 singlet -79.718014 5.68 45829 218.204 5.09E-03 -5.22E-02 1.08E-01 1.48E-01 1.91E-01
38 singlet -79.715876 5.74 46298 215.993 1.62E-02 1.73E-02 3.22E-01 1.07E-01 3.40E-01
39 singlet -79.715000 5.76 46491 215.100 1.46E-02 -1.52E-01 -2.52E-01 -1.29E-01 3.21E-01
40 singlet -79.714907 5.77 46511 215.005 3.91E-03 1.03E-01 -1.07E-01 -7.42E-02 1.66E-01
41 singlet -79.714669 5.77 46563 214.764 7.34E-03 -1.85E-02 9.85E-02 2.04E-01 2.27E-01
42 singlet -79.713843 5.80 46744 213.931 3.62E-03 -5.51E-02 -1.43E-01 4.15E-02 1.59E-01
43 singlet -79.713151 5.81 46896 213.238 2.20E-03 7.57E-02 -7.03E-02 6.91E-02 1.24E-01
44 singlet -79.712905 5.82 46950 212.993 2.16E-03 -9.11E-02 -7.39E-02 3.71E-02 1.23E-01
45 singlet -79.712742 5.83 46986 212.831 1.71E-02 -1.84E-01 4.65E-02 2.90E-01 3.46E-01
46 singlet -79.712183 5.84 47109 212.277 6.67E-03 9.16E-03 1.51E-01 1.53E-01 2.15E-01
47 singlet -79.711591 5.86 47239 211.693 4.17E-03 -1.00E-01 -1.37E-01 4.30E-03 1.70E-01
48 singlet -79.710703 5.88 47434 210.823 5.66E-02 -5.76E-01 -2.29E-01 -9.17E-02 6.27E-01
49 singlet -79.710113 5.90 47563 210.249 4.55E-02 2.10E-01 -4.74E-01 -2.13E-01 5.61E-01
50 singlet -79.709530 5.91 47691 209.685 1.09E-03 8.52E-02 1.50E-02 8.09E-03 8.69E-02
51 singlet -79.709241 5.92 47754 209.407 1.67E-02 2.66E-01 -1.19E-01 1.73E-01 3.39E-01
52 singlet -79.708362 5.94 47947 208.564 2.73E-03 -1.05E-01 -9.87E-03 8.69E-02 1.37E-01
53 singlet -79.707803 5.96 48070 208.032 3.23E-02 3.87E-01 1.79E-01 1.98E-01 4.70E-01
54 singlet -79.707116 5.98 48221 207.381 2.98E-02 3.95E-01 9.83E-03 2.18E-01 4.51E-01
55 singlet -79.705992 6.01 48468 206.326 7.50E-02 2.76E-01 -5.55E-01 3.52E-01 7.14E-01
56 singlet -79.704495 6.05 48796 204.937 8.31E-03 4.26E-02 6.77E-02 -2.22E-01 2.36E-01
57 singlet -79.704318 6.05 48835 204.773 7.07E-02 -4.29E-01 4.96E-01 -2.14E-01 6.90E-01
58 singlet -79.702504 6.10 49233 203.117 2.84E-03 -6.46E-02 -1.21E-01 6.98E-03 1.38E-01
59 singlet -79.701923 6.12 49361 202.593 6.85E-03 -1.56E-01 -2.45E-02 -1.43E-01 2.13E-01
60 singlet -79.701710 6.13 49407 202.401 2.94E-02 2.87E-01 -2.92E-01 1.67E-01 4.42E-01
61 singlet -79.701071 6.14 49548 201.828 8.96E-03 9.02E-02 6.69E-02 2.16E-01 2.44E-01
62 singlet -79.700873 6.15 49591 201.651 5.99E-03 -3.82E-02 -1.95E-01 2.00E-05 1.99E-01
63 singlet -79.700322 6.16 49712 201.161 4.26E-02 -3.19E-01 2.83E-01 -3.15E-01 5.31E-01
64 singlet -79.699767 6.18 49834 200.669 1.23E-02 2.22E-01 -9.34E-02 1.52E-01 2.85E-01
65 singlet -79.699544 6.18 49883 200.473 1.09E-02 -1.40E-02 -1.07E-01 2.45E-01 2.68E-01
66 singlet -79.697676 6.24 50293 198.838 1.36E-02 -1.82E-01 1.19E-01 2.04E-01 2.99E-01
67 singlet -79.696100 6.28 50639 197.480 3.50E-04 3.36E-02 -1.94E-02 -2.78E-02 4.77E-02
68 singlet -79.695296 6.30 50815 196.794 1.01E-04 -1.92E-02 -9.23E-03 -1.42E-02 2.56E-02
69 singlet -79.694586 6.32 50971 196.192 2.22E-02 -2.94E-01 2.33E-01 5.35E-02 3.79E-01
70 singlet -79.693176 6.36 51280 195.009 6.91E-04 -6.34E-02 1.78E-03 2.00E-02 6.66E-02
71 singlet -79.692794 6.37 51364 194.690 8.78E-03 -4.82E-02 -1.98E-01 -1.21E-01 2.37E-01
72 singlet -79.692329 6.38 51466 194.304 1.43E-02 8.47E-02 1.71E-01 2.34E-01 3.02E-01
73 singlet -79.691839 6.39 51574 193.899 2.96E-03 1.53E-02 -4.38E-02 1.29E-01 1.37E-01
74 singlet -79.691141 6.41 51727 193.324 7.13E-04 -2.30E-02 6.15E-02 1.49E-02 6.73E-02
75 singlet -79.690534 6.43 51860 192.828 6.64E-03 -2.94E-02 -1.62E-01 1.22E-01 2.05E-01
76 singlet -79.690366 6.43 51897 192.691 3.76E-03 7.80E-02 4.72E-02 1.24E-01 1.54E-01
77 singlet -79.689896 6.45 52000 192.309 4.43E-03 7.08E-02 -1.31E-01 -7.60E-02 1.67E-01
78 singlet -79.688370 6.49 52335 191.078 9.58E-03 5.49E-02 2.38E-01 2.23E-02 2.45E-01
79 singlet -79.688034 6.50 52409 190.809 1.70E-04 -2.94E-02 -1.39E-02 2.17E-03 3.27E-02
80 singlet -79.687635 6.51 52497 190.491 1.66E-03 5.29E-02 3.49E-03 8.73E-02 1.02E-01
81 singlet -79.687502 6.51 52526 190.385 1.33E-03 6.52E-02 -3.77E-02 -5.18E-02 9.15E-02
82 singlet -79.687211 6.52 52589 190.154 8.80E-04 3.04E-02 1.49E-02 6.60E-02 7.42E-02
83 singlet -79.686732 6.53 52695 189.774 1.19E-03 -1.45E-03 4.65E-02 7.28E-02 8.64E-02
84 singlet -79.686608 6.54 52722 189.676 1.02E-02 3.18E-02 -2.14E-01 -1.30E-01 2.53E-01
85 singlet -79.685931 6.56 52870 189.144 2.49E-03 -5.34E-02 2.45E-02 1.09E-01 1.24E-01
86 singlet -79.685123 6.58 53048 188.511 1.78E-03 1.51E-02 -6.65E-02 8.03E-02 1.05E-01
87 singlet -79.685059 6.58 53062 188.461 3.87E-03 1.00E-01 1.10E-01 -4.11E-02 1.55E-01
88 singlet -79.684650 6.59 53152 188.143 6.02E-03 4.92E-02 8.96E-02 -1.63E-01 1.93E-01
89 singlet -79.683381 6.62 53430 187.162 5.25E-03 9.91E-02 1.47E-01 -2.56E-02 1.79E-01
90 singlet -79.683060 6.63 53501 186.916 1.36E-03 -3.12E-02 -2.02E-02 8.37E-02 9.17E-02
91 singlet -79.682315 6.65 53664 186.346 5.08E-03 -3.72E-02 8.12E-02 1.52E-01 1.76E-01
92 singlet -79.681649 6.67 53810 185.840 1.11E-02 -1.44E-02 2.60E-01 6.76E-03 2.61E-01
93 singlet -79.681247 6.68 53898 185.536 4.54E-03 -6.57E-02 -1.42E-01 -5.56E-02 1.66E-01
94 singlet -79.681062 6.69 53939 185.396 4.84E-03 1.21E-01 -9.54E-02 7.54E-02 1.71E-01
95 singlet -79.680761 6.70 54005 185.170 4.42E-03 -1.08E-01 -1.20E-01 -2.36E-02 1.64E-01
96 singlet -79.680540 6.70 54054 185.004 7.37E-03 -1.99E-01 4.12E-02 5.89E-02 2.11E-01
97 singlet -79.680514 6.70 54059 184.984 2.75E-03 -1.13E-02 4.22E-02 1.21E-01 1.29E-01
98 singlet -79.679623 6.73 54255 184.317 6.00E-04 -2.89E-03 -3.15E-02 5.14E-02 6.03E-02
99 singlet -79.678798 6.75 54436 183.704 9.24E-03 2.32E-01 -3.43E-02 2.92E-02 2.36E-01
100 singlet -79.678292 6.76 54547 183.330 3.66E-02 -3.96E-01 2.38E-01 8.41E-02 4.70E-01
101 singlet -79.677866 6.77 54641 183.016 1.49E-02 -2.66E-01 -7.16E-02 -1.17E-01 2.99E-01
102 singlet -79.677303 6.79 54764 182.603 4.53E-03 9.53E-02 -9.45E-02 9.60E-02 1.65E-01
103 singlet -79.676910 6.80 54850 182.316 7.54E-02 4.57E-01 4.82E-01 -1.05E-01 6.72E-01
104 singlet -79.676558 6.81 54928 182.060 2.10E-02 2.84E-01 2.13E-01 6.55E-03 3.55E-01
105 singlet -79.675980 6.83 55054 181.640 5.37E-02 -2.59E-01 -4.35E-01 2.53E-01 5.66E-01
106 singlet -79.675774 6.83 55100 181.491 4.73E-02 4.59E-01 2.20E-01 -1.51E-01 5.32E-01
107 singlet -79.675336 6.84 55196 181.175 3.52E-02 2.31E-01 3.84E-01 -9.54E-02 4.58E-01
108 singlet -79.674945 6.85 55282 180.894 4.30E-03 8.76E-02 -1.10E-01 -7.58E-02 1.60E-01
109 singlet -79.674661 6.86 55344 180.690 4.76E-03 1.19E-01 -1.18E-01 -2.90E-04 1.68E-01
110 singlet -79.673416 6.90 55617 179.803 1.11E-02 -2.89E-03 -2.03E-01 -1.56E-01 2.57E-01
111 singlet -79.672681 6.92 55778 179.283 1.34E-02 2.20E-01 -9.54E-03 1.76E-01 2.82E-01
112 singlet -79.672463 6.92 55826 179.129 1.26E-02 -9.10E-02 1.94E-01 -1.69E-01 2.73E-01
113 singlet -79.671769 6.94 55979 178.642 3.73E-03 6.90E-02 -1.27E-01 3.14E-02 1.48E-01
114 singlet -79.671469 6.95 56045 178.431 1.92E-03 -2.94E-02 -2.63E-02 9.87E-02 1.06E-01
115 singlet -79.670968 6.96 56154 178.082 3.91E-02 7.81E-02 2.87E-01 -3.75E-01 4.79E-01
116 singlet -79.670397 6.98 56280 177.686 9.56E-02 -9.37E-02 -5.52E-01 4.95E-01 7.48E-01
117 singlet -79.670210 6.98 56321 177.556 1.97E-02 5.26E-02 1.95E-01 -2.72E-01 3.39E-01
118 singlet -79.669782 6.99 56415 177.261 5.81E-02 -2.32E-01 4.21E-01 -3.27E-01 5.82E-01
119 singlet -79.669367 7.01 56506 176.975 8.48E-02 1.51E-01 -4.77E-01 4.93E-01 7.03E-01
120 singlet -79.668882 7.02 56612 176.642 1.31E-02 -1.73E-01 1.52E-01 -1.52E-01 2.76E-01
121 singlet -79.668820 7.02 56626 176.599 5.53E-03 -1.01E-01 8.47E-02 1.20E-01 1.79E-01
122 singlet -79.668508 7.03 56694 176.387 4.11E-02 3.14E-01 -1.41E-01 3.46E-01 4.89E-01
123 singlet -79.668059 7.04 56793 176.080 4.55E-02 1.27E-01 -2.47E-01 4.31E-01 5.13E-01
124 singlet -79.667964 7.04 56814 176.016 8.56E-02 3.07E-01 -5.66E-01 2.85E-01 7.04E-01
125 singlet -79.667424 7.06 56932 175.649 2.23E-02 -3.26E-02 -1.56E-01 3.21E-01 3.59E-01
126 singlet -79.666271 7.09 57185 174.872 5.06E-02 1.45E-01 -4.21E-01 3.04E-01 5.39E-01
127 singlet -79.666191 7.09 57203 174.818 1.36E-01 6.14E-02 7.51E-01 -4.68E-01 8.87E-01
128 singlet -79.665596 7.11 57333 174.420 1.57E-02 2.15E-01 -1.99E-01 -6.52E-02 3.00E-01
129 singlet -79.665504 7.11 57354 174.359 3.15E-03 9.70E-02 4.31E-02 -8.25E-02 1.34E-01
130 singlet -79.665106 7.12 57441 174.093 7.76E-02 1.74E-02 -2.35E-01 6.24E-01 6.67E-01
131 singlet -79.664868 7.13 57493 173.936 1.84E-02 4.78E-02 2.51E-01 -2.00E-01 3.24E-01
132 singlet -79.664286 7.14 57621 173.550 2.15E-03 -1.05E-01 3.54E-02 -4.55E-03 1.10E-01
133 singlet -79.663782 7.16 57732 173.217 1.99E-02 -1.78E-01 2.83E-01 -3.82E-02 3.37E-01
134 singlet -79.663607 7.16 57770 173.102 5.33E-03 -2.16E-02 -1.71E-01 2.08E-02 1.74E-01
135 singlet -79.662880 7.18 57929 172.626 2.97E-02 -1.31E-01 3.77E-01 -9.65E-02 4.11E-01
136 singlet -79.662785 7.18 57950 172.563 5.05E-02 8.46E-03 -4.37E-01 3.08E-01 5.35E-01
137 singlet -79.662467 7.19 58020 172.356 4.04E-02 -2.12E-01 8.99E-03 -4.29E-01 4.79E-01
138 singlet -79.662036 7.21 58115 172.075 6.93E-03 2.52E-02 -1.95E-01 2.29E-02 1.98E-01
139 singlet -79.661968 7.21 58130 172.031 2.67E-03 -2.18E-02 1.12E-01 4.47E-02 1.22E-01
140 singlet -79.661375 7.22 58260 171.647 1.38E-02 1.26E-01 2.35E-01 8.02E-02 2.79E-01
141 singlet -79.660738 7.24 58400 171.236 1.54E-02 -6.10E-02 2.77E-01 -7.82E-02 2.95E-01
142 singlet -79.660347 7.25 58485 170.984 1.77E-02 -2.46E-01 -3.08E-02 -1.94E-01 3.15E-01
143 singlet -79.659837 7.27 58597 170.658 1.52E-03 9.40E-03 5.38E-02 -7.48E-02 9.26E-02
144 singlet -79.659695 7.27 58628 170.567 9.99E-03 6.00E-02 -2.20E-01 6.13E-02 2.36E-01
145 singlet -79.659314 7.28 58712 170.324 1.30E-03 5.57E-03 5.84E-02 6.21E-02 8.54E-02
146 singlet -79.659128 7.28 58753 170.206 2.56E-02 -1.11E-01 3.27E-01 -1.54E-01 3.79E-01
147 singlet -79.658482 7.30 58895 169.796 1.10E-02 1.84E-02 -2.48E-01 3.42E-03 2.48E-01
148 singlet -79.658088 7.31 58981 169.547 2.87E-02 -7.29E-02 2.71E-01 -2.85E-01 4.00E-01
149 singlet -79.657859 7.32 59032 169.403 9.20E-03 3.13E-02 8.54E-02 -2.07E-01 2.26E-01
150 singlet -79.657074 7.34 59204 168.910 2.47E-02 3.59E-01 -8.81E-02 -1.84E-02 3.70E-01
151 singlet -79.656785 7.35 59267 168.729 1.66E-02 -2.33E-01 -1.69E-01 -9.77E-02 3.04E-01
152 singlet -79.656584 7.35 59311 168.604 4.39E-02 -4.73E-01 -9.53E-02 -1.00E-01 4.93E-01
153 singlet -79.656255 7.36 59384 168.399 2.53E-02 -1.61E-01 -3.05E-01 1.44E-01 3.74E-01
154 singlet -79.655658 7.38 59515 168.028 4.37E-03 8.86E-02 -1.15E-01 -5.53E-02 1.55E-01
155 singlet -79.655458 7.38 59559 167.904 9.58E-03 -2.10E-01 -2.22E-02 -8.96E-02 2.30E-01
156 singlet -79.655380 7.39 59576 167.856 3.53E-02 3.60E-01 -2.00E-01 1.58E-01 4.41E-01
157 singlet -79.654971 7.40 59665 167.603 1.21E-02 1.42E-01 -1.00E-01 1.91E-01 2.59E-01
158 singlet -79.654948 7.40 59670 167.589 4.81E-03 -9.19E-02 1.33E-01 1.50E-02 1.62E-01
159 singlet -79.654547 7.41 59758 167.342 1.90E-02 -2.88E-01 1.31E-02 1.46E-01 3.23E-01
160 singlet -79.654101 7.42 59856 167.068 3.00E-03 -1.08E-02 -6.70E-02 1.09E-01 1.28E-01
161 singlet -79.654042 7.42 59869 167.032 1.12E-01 4.93E-01 -4.89E-01 3.64E-01 7.84E-01
162 singlet -79.653527 7.44 59982 166.717 8.42E-03 1.77E-01 8.95E-02 -8.08E-02 2.15E-01
163 singlet -79.653124 7.45 60071 166.472 2.09E-03 4.36E-02 3.06E-02 9.30E-02 1.07E-01
164 singlet -79.652578 7.46 60191 166.140 6.12E-03 -4.89E-02 -1.69E-01 -4.73E-02 1.83E-01
165 singlet -79.652355 7.47 60240 166.006 5.18E-03 -1.62E-01 -4.04E-02 -1.28E-02 1.68E-01
166 singlet -79.652203 7.47 60273 165.914 1.13E-02 1.67E-01 -1.75E-01 5.55E-02 2.48E-01
167 singlet -79.651640 7.49 60396 165.575 1.05E-02 -5.66E-02 2.27E-01 5.19E-02 2.39E-01
168 singlet -79.650945 7.51 60549 165.157 2.80E-02 2.14E-01 3.12E-01 -9.64E-02 3.90E-01
169 singlet -79.650570 7.52 60631 164.933 4.62E-03 1.19E-01 9.02E-02 -5.31E-02 1.58E-01
170 singlet -79.650375 7.52 60674 164.817 4.03E-02 2.84E-01 -3.14E-01 -1.97E-01 4.67E-01
171 singlet -79.649610 7.54 60842 164.362 1.37E-02 -4.76E-02 -2.67E-01 1.04E-02 2.72E-01
172 singlet -79.649447 7.55 60878 164.266 3.94E-04 -2.30E-02 -1.47E-02 -3.72E-02 4.61E-02
173 singlet -79.649175 7.56 60937 164.104 2.01E-02 -7.88E-02 3.03E-01 1.02E-01 3.30E-01
174 singlet -79.648517 7.57 61082 163.716 7.38E-03 1.48E-01 -1.30E-01 -2.75E-02 1.99E-01
175 singlet -79.647982 7.59 61199 163.403 1.98E-02 3.13E-01 -6.27E-02 -6.56E-02 3.26E-01
176 singlet -79.647652 7.60 61272 163.209 2.45E-02 6.50E-02 3.56E-01 1.10E-02 3.63E-01
177 singlet -79.647448 7.60 61316 163.090 9.94E-03 2.28E-01 -8.01E-03 3.01E-02 2.31E-01
178 singlet -79.646732 7.62 61474 162.673 5.98E-04 1.63E-03 4.51E-02 -3.41E-02 5.66E-02
179 singlet -79.646195 7.64 61591 162.362 8.98E-04 5.70E-02 -3.48E-02 1.81E-02 6.93E-02
180 singlet -79.645964 7.64 61642 162.228 1.30E-02 2.05E-01 -1.53E-01 6.14E-02 2.64E-01
181 singlet -79.645681 7.65 61704 162.065 3.66E-02 -4.38E-01 2.76E-02 -4.99E-02 4.42E-01
182 singlet -79.645475 7.66 61749 161.946 1.82E-02 1.83E-01 -2.40E-01 -7.53E-02 3.11E-01
183 singlet -79.645208 7.66 61808 161.793 5.93E-03 -7.95E-02 1.42E-01 6.99E-02 1.77E-01
184 singlet -79.644910 7.67 61874 161.622 4.20E-03 1.37E-01 5.80E-02 1.03E-02 1.49E-01
185 singlet -79.644471 7.68 61970 161.370 7.62E-03 -1.29E-01 -7.58E-02 1.34E-01 2.01E-01
186 singlet -79.644047 7.69 62063 161.129 1.02E-02 -5.75E-02 2.15E-01 -6.60E-02 2.32E-01
187 singlet -79.643837 7.70 62109 161.009 8.00E-04 -1.17E-02 1.78E-02 6.15E-02 6.51E-02
188 singlet -79.643791 7.70 62119 160.983 6.78E-03 1.76E-01 3.12E-02 -6.09E-02 1.89E-01
189 singlet -79.643419 7.71 62201 160.772 2.10E-02 3.10E-01 4.12E-02 -1.14E-01 3.33E-01
190 singlet -79.643165 7.72 62257 160.627 1.81E-02 1.43E-01 8.87E-02 -2.59E-01 3.09E-01
191 singlet -79.642834 7.73 62329 160.440 3.20E-03 5.95E-02 -3.33E-02 1.10E-01 1.30E-01
192 singlet -79.642074 7.75 62496 160.012 2.81E-03 -4.43E-02 -1.06E-01 3.87E-02 1.21E-01
193 singlet -79.641746 7.76 62568 159.828 6.60E-02 2.69E-01 -4.82E-01 -2.05E-01 5.89E-01
194 singlet -79.641430 7.77 62637 159.651 1.80E-02 1.45E-01 -2.19E-01 -1.60E-01 3.08E-01
195 singlet -79.641351 7.77 62655 159.607 5.68E-03 3.48E-02 -1.68E-01 -1.07E-02 1.72E-01
196 singlet -79.641055 7.78 62720 159.441 7.20E-03 1.40E-01 7.79E-02 -1.09E-01 1.94E-01
197 singlet -79.640610 7.79 62817 159.194 1.63E-02 1.70E-01 -2.30E-01 -6.03E-02 2.92E-01
198 singlet -79.640460 7.79 62850 159.111 6.30E-03 -3.47E-02 -1.03E-01 1.45E-01 1.81E-01
199 singlet -79.640122 7.80 62924 158.923 4.92E-03 1.29E-01 -2.36E-02 -9.16E-02 1.60E-01
200 singlet -79.639615 7.82 63036 158.642 7.97E-03 -2.96E-02 -1.08E-01 1.70E-01 2.04E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.95Osc. strength : 2.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 98a -1.3854 1.28
94a -6.8504 98a -1.3854 34.67
94a -6.8504 99a -1.2007 13.6
94a -6.8504 100a -1.1221 11.23
95a -6.8328 98a -1.3854 24.62
95a -6.8328 99a -1.2007 3.75
95a -6.8328 100a -1.1221 3.74
96a -6.6118 98a -1.3854 2.73

2 singlet∆E (eV): 3.97Osc. strength : 4.32E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8504 98a -1.3854 20.52
94a -6.8504 99a -1.2007 8.79
94a -6.8504 100a -1.1221 3.41
95a -6.8328 98a -1.3854 27.71
95a -6.8328 99a -1.2007 25.4
95a -6.8328 100a -1.1221 11.16

3 singlet∆E (eV): 4.35Osc. strength : 3.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 98a -1.3854 1.94
97a -6.4224 98a -1.3854 92.85
97a -6.4224 100a -1.1221 1.33

4 singlet∆E (eV): 4.42Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 101a -0.8355 1.03
96a -6.6118 98a -1.3854 1.02
97a -6.4224 98a -1.3854 1.29
97a -6.4224 99a -1.2007 44.48
97a -6.4224 100a -1.1221 47.21

5 singlet∆E (eV): 4.55Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 98a -1.3854 1.73
95a -6.8328 98a -1.3854 1.15
96a -6.6118 98a -1.3854 77.29
96a -6.6118 99a -1.2007 4.99
96a -6.6118 100a -1.1221 3.76
96a -6.6118 101a -0.8355 1.57
97a -6.4224 99a -1.2007 1.74
97a -6.4224 100a -1.1221 5.21

6 singlet∆E (eV): 4.58Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -6.6118 98a -1.3854 5.19
96a -6.6118 99a -1.2007 52
96a -6.6118 100a -1.1221 32.49
97a -6.4224 99a -1.2007 1.39
97a -6.4224 100a -1.1221 4.28

7 singlet∆E (eV): 4.66Osc. strength : 6.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 98a -1.3854 6.64
96a -6.6118 98a -1.3854 6.58
96a -6.6118 100a -1.1221 3.43
97a -6.4224 99a -1.2007 43.26
97a -6.4224 100a -1.1221 33.29

8 singlet∆E (eV): 4.75Osc. strength : 6.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 1.27
90a -7.7693 99a -1.2007 1.38
90a -7.7693 100a -1.1221 1.43
91a -7.4582 101a -0.8355 1.31
93a -6.9243 99a -1.2007 5.83
93a -6.9243 100a -1.1221 10.17
96a -6.6118 99a -1.2007 4.29
96a -6.6118 100a -1.1221 3.08
97a -6.4224 101a -0.8355 64.23

9 singlet∆E (eV): 4.79Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 98a -1.3854 1.16
94a -6.8504 98a -1.3854 1.87
94a -6.8504 99a -1.2007 8.66
94a -6.8504 100a -1.1221 13.92
94a -6.8504 101a -0.8355 6.58
95a -6.8328 99a -1.2007 9.03
95a -6.8328 100a -1.1221 10.87
95a -6.8328 101a -0.8355 1.42
96a -6.6118 99a -1.2007 16.74
96a -6.6118 100a -1.1221 18.12

10 singlet∆E (eV): 4.82Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8504 99a -1.2007 12.12
94a -6.8504 100a -1.1221 25.27
95a -6.8328 101a -0.8355 8.93
96a -6.6118 99a -1.2007 13.12
96a -6.6118 100a -1.1221 26.16
96a -6.6118 101a -0.8355 4.69
97a -6.4224 101a -0.8355 5.25

11 singlet∆E (eV): 4.84Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8504 99a -1.2007 2.94
94a -6.8504 100a -1.1221 2.71
94a -6.8504 101a -0.8355 10.52
95a -6.8328 99a -1.2007 20.62
95a -6.8328 100a -1.1221 35.43
95a -6.8328 101a -0.8355 8.75
96a -6.6118 99a -1.2007 3.08
96a -6.6118 100a -1.1221 8.44
96a -6.6118 101a -0.8355 2.71
97a -6.4224 101a -0.8355 1.01

12 singlet∆E (eV): 4.91Osc. strength : 6.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 98a -1.3854 2.78
93a -6.9243 99a -1.2007 27.55
93a -6.9243 100a -1.1221 17.93
93a -6.9243 103a -0.5480 1.22
97a -6.4224 101a -0.8355 12.09
97a -6.4224 102a -0.6828 30.85

13 singlet∆E (eV): 4.92Osc. strength : 5.55E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 99a -1.2007 3.62
93a -6.9243 100a -1.1221 7.09
94a -6.8504 99a -1.2007 2.14
94a -6.8504 100a -1.1221 4.05
95a -6.8328 101a -0.8355 3.96
96a -6.6118 101a -0.8355 43.84
97a -6.4224 101a -0.8355 2.63
97a -6.4224 102a -0.6828 25.25

14 singlet∆E (eV): 4.94Osc. strength : 7.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2236 100a -1.1221 1.26
93a -6.9243 98a -1.3854 2.35
93a -6.9243 99a -1.2007 5.73
93a -6.9243 100a -1.1221 8.57
93a -6.9243 101a -0.8355 1.48
94a -6.8504 99a -1.2007 1.06
94a -6.8504 100a -1.1221 1.44
96a -6.6118 101a -0.8355 30.78
97a -6.4224 101a -0.8355 3.4
97a -6.4224 102a -0.6828 33.68

15 singlet∆E (eV): 5.02Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 98a -1.3854 2.67
91a -7.4582 100a -1.1221 1.12
93a -6.9243 98a -1.3854 63.56
93a -6.9243 99a -1.2007 4.42
93a -6.9243 100a -1.1221 1.32
93a -6.9243 101a -0.8355 2.11
94a -6.8504 98a -1.3854 2.85
96a -6.6118 98a -1.3854 2.65
96a -6.6118 99a -1.2007 1.03
96a -6.6118 101a -0.8355 1.82

16 singlet∆E (eV): 5.06Osc. strength : 4.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 98a -1.3854 2.11
93a -6.9243 102a -0.6828 7
96a -6.6118 102a -0.6828 6.33
96a -6.6118 103a -0.5480 5
97a -6.4224 103a -0.5480 71.59

17 singlet∆E (eV): 5.11Osc. strength : 9.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 100a -1.1221 1.3
94a -6.8504 98a -1.3854 14.91
94a -6.8504 99a -1.2007 11.68
94a -6.8504 100a -1.1221 5.13
95a -6.8328 98a -1.3854 31.28
95a -6.8328 99a -1.2007 19.04
95a -6.8328 100a -1.1221 8.88
95a -6.8328 101a -0.8355 1.94
95a -6.8328 103a -0.5480 1.01

18 singlet∆E (eV): 5.13Osc. strength : 9.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2236 98a -1.3854 1.07
93a -6.9243 99a -1.2007 27.92
93a -6.9243 100a -1.1221 19.32
93a -6.9243 101a -0.8355 4.28
94a -6.8504 99a -1.2007 1.95
94a -6.8504 102a -0.6828 1.4
95a -6.8328 98a -1.3854 4.27
96a -6.6118 102a -0.6828 3.53
97a -6.4224 104a -0.4377 24.51

19 singlet∆E (eV): 5.14Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 98a -1.3854 2.2
93a -6.9243 100a -1.1221 1.7
94a -6.8504 98a -1.3854 20.41
94a -6.8504 99a -1.2007 31.05
94a -6.8504 100a -1.1221 7.59
94a -6.8504 101a -0.8355 1.06
95a -6.8328 98a -1.3854 6.52
95a -6.8328 99a -1.2007 17.54
95a -6.8328 100a -1.1221 4.83
97a -6.4224 104a -0.4377 2.68

20 singlet∆E (eV): 5.17Osc. strength : 1.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2236 98a -1.3854 6.67
92a -7.2236 99a -1.2007 3.37
92a -7.2236 100a -1.1221 1.86
93a -6.9243 98a -1.3854 1.55
93a -6.9243 99a -1.2007 6.58
93a -6.9243 100a -1.1221 7.54
93a -6.9243 101a -0.8355 9.32
93a -6.9243 102a -0.6828 1.73
96a -6.6118 102a -0.6828 1.24
97a -6.4224 103a -0.5480 1.46

21 singlet∆E (eV): 5.17Osc. strength : 3.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 98a -1.3854 1.66
92a -7.2236 98a -1.3854 80.16
92a -7.2236 99a -1.2007 1.05
93a -6.9243 101a -0.8355 7.91
97a -6.4224 104a -0.4377 1.67

22 singlet∆E (eV): 5.20Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 99a -1.2007 1.16
91a -7.4582 100a -1.1221 2.25
92a -7.2236 98a -1.3854 1.73
92a -7.2236 99a -1.2007 7.23
92a -7.2236 100a -1.1221 3.11
93a -6.9243 98a -1.3854 2.19
93a -6.9243 99a -1.2007 7.7
93a -6.9243 100a -1.1221 13.23
93a -6.9243 101a -0.8355 42.15
94a -6.8504 101a -0.8355 1.76

23 singlet∆E (eV): 5.27Osc. strength : 2.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 99a -1.2007 2.57
91a -7.4582 100a -1.1221 3.37
92a -7.2236 98a -1.3854 3.34
92a -7.2236 99a -1.2007 50.52
92a -7.2236 100a -1.1221 23.02
93a -6.9243 101a -0.8355 6.17
94a -6.8504 103a -0.5480 1.42
95a -6.8328 102a -0.6828 2.34
95a -6.8328 103a -0.5480 1.4
96a -6.6118 102a -0.6828 1.03

24 singlet∆E (eV): 5.30Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 98a -1.3854 1.59
91a -7.4582 99a -1.2007 1.62
92a -7.2236 100a -1.1221 1.28
93a -6.9243 101a -0.8355 2.14
94a -6.8504 102a -0.6828 12.2
94a -6.8504 103a -0.5480 4.84
94a -6.8504 104a -0.4377 2.1
95a -6.8328 102a -0.6828 11.02
96a -6.6118 102a -0.6828 41.73
96a -6.6118 103a -0.5480 2.27

25 singlet∆E (eV): 5.33Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 98a -1.3854 6.78
92a -7.2236 100a -1.1221 3.14
93a -6.9243 100a -1.1221 1.19
94a -6.8504 102a -0.6828 36.79
94a -6.8504 103a -0.5480 1.09
95a -6.8328 103a -0.5480 22.25
95a -6.8328 104a -0.4377 2.72
96a -6.6118 102a -0.6828 6.21
96a -6.6118 103a -0.5480 4.91
97a -6.4224 103a -0.5480 2.33

26 singlet∆E (eV): 5.34Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2236 100a -1.1221 1.1
94a -6.8504 103a -0.5480 12.66
94a -6.8504 104a -0.4377 2.01
95a -6.8328 102a -0.6828 36.05
95a -6.8328 103a -0.5480 8.28
96a -6.6118 102a -0.6828 17.64
96a -6.6118 103a -0.5480 4.73
97a -6.4224 103a -0.5480 3.95
97a -6.4224 104a -0.4377 2.04

27 singlet∆E (eV): 5.38Osc. strength : 2.21E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8504 99a -1.2007 1.22
94a -6.8504 100a -1.1221 13.22
94a -6.8504 101a -0.8355 12.6
95a -6.8328 99a -1.2007 1.16
95a -6.8328 100a -1.1221 14.4
95a -6.8328 101a -0.8355 55.07

28 singlet∆E (eV): 5.43Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 98a -1.3854 2.66
93a -6.9243 101a -0.8355 3.59
94a -6.8504 100a -1.1221 7.76
94a -6.8504 101a -0.8355 59.51
95a -6.8328 100a -1.1221 7.97
95a -6.8328 101a -0.8355 13.68

29 singlet∆E (eV): 5.44Osc. strength : 5.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2236 99a -1.2007 16.06
92a -7.2236 100a -1.1221 27.64
92a -7.2236 101a -0.8355 1.62
93a -6.9243 102a -0.6828 1.32
93a -6.9243 103a -0.5480 1.01
95a -6.8328 102a -0.6828 1.3
96a -6.6118 102a -0.6828 3.65
96a -6.6118 103a -0.5480 37.81

30 singlet∆E (eV): 5.45Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 100a -1.1221 1.2
92a -7.2236 99a -1.2007 16.06
92a -7.2236 100a -1.1221 27.27
92a -7.2236 101a -0.8355 1.13
93a -6.9243 102a -0.6828 1.46
93a -6.9243 103a -0.5480 1.49
94a -6.8504 102a -0.6828 2.32
95a -6.8328 103a -0.5480 1.04
96a -6.6118 102a -0.6828 7.36
96a -6.6118 103a -0.5480 30.85

31 singlet∆E (eV): 5.47Osc. strength : 3.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 98a -1.3854 75.46
92a -7.2236 98a -1.3854 1.23
94a -6.8504 101a -0.8355 1.42
94a -6.8504 102a -0.6828 5.94
97a -6.4224 98a -1.3854 1.68

32 singlet∆E (eV): 5.55Osc. strength : 8.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 99a -1.2007 10.01
91a -7.4582 103a -0.5480 1.09
93a -6.9243 101a -0.8355 2.74
93a -6.9243 102a -0.6828 57.78
96a -6.6118 102a -0.6828 3.25
96a -6.6118 103a -0.5480 2.21
97a -6.4224 103a -0.5480 6.03
97a -6.4224 104a -0.4377 2.35
97a -6.4224 105a 0.0736 1.2
97a -6.4224 106a 0.0911 4.81

33 singlet∆E (eV): 5.57Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 99a -1.2007 31.4
91a -7.4582 100a -1.1221 12.11
92a -7.2236 100a -1.1221 5.1
92a -7.2236 101a -0.8355 18.26
93a -6.9243 101a -0.8355 5.59
93a -6.9243 102a -0.6828 7.34
93a -6.9243 104a -0.4377 2.43
96a -6.6118 104a -0.4377 5.21
97a -6.4224 103a -0.5480 1.07
97a -6.4224 106a 0.0911 1.23

34 singlet∆E (eV): 5.61Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 104a -0.4377 1.33
91a -7.4582 99a -1.2007 4.57
91a -7.4582 100a -1.1221 3.55
93a -6.9243 101a -0.8355 1.03
93a -6.9243 102a -0.6828 2.28
93a -6.9243 103a -0.5480 1.68
93a -6.9243 104a -0.4377 17.77
94a -6.8504 104a -0.4377 1.12
96a -6.6118 104a -0.4377 55.65

35 singlet∆E (eV): 5.63Osc. strength : 3.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 98a -1.3854 3.14
91a -7.4582 99a -1.2007 22.75
91a -7.4582 101a -0.8355 1.43
92a -7.2236 101a -0.8355 57.65
93a -6.9243 102a -0.6828 1.95
95a -6.8328 102a -0.6828 1.37
96a -6.6118 104a -0.4377 1.09

36 singlet∆E (eV): 5.68Osc. strength : 6.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 98a -1.3854 19.86
91a -7.4582 99a -1.2007 2.78
91a -7.4582 100a -1.1221 28.02
92a -7.2236 101a -0.8355 10.57
92a -7.2236 102a -0.6828 1.26
93a -6.9243 101a -0.8355 1.26
93a -6.9243 103a -0.5480 14.72
94a -6.8504 103a -0.5480 3.79
95a -6.8328 102a -0.6828 1.58
96a -6.6118 103a -0.5480 1.45

37 singlet∆E (eV): 5.68Osc. strength : 5.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 98a -1.3854 11.77
91a -7.4582 100a -1.1221 7.43
91a -7.4582 102a -0.6828 4.89
92a -7.2236 101a -0.8355 1.64
92a -7.2236 102a -0.6828 2.49
93a -6.9243 103a -0.5480 40.4
93a -6.9243 104a -0.4377 3.61
96a -6.6118 103a -0.5480 3.19
96a -6.6118 105a 0.0736 4.2
97a -6.4224 107a 0.2532 2.07

38 singlet∆E (eV): 5.74Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 98a -1.3854 51.74
91a -7.4582 99a -1.2007 10.58
91a -7.4582 100a -1.1221 21.26
93a -6.9243 98a -1.3854 1.22
93a -6.9243 104a -0.4377 2.97

39 singlet∆E (eV): 5.76Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 98a -1.3854 1.22
93a -6.9243 104a -0.4377 1.74
94a -6.8504 102a -0.6828 14.16
94a -6.8504 103a -0.5480 4.38
94a -6.8504 104a -0.4377 1.11
95a -6.8328 102a -0.6828 23.96
95a -6.8328 103a -0.5480 36.22
95a -6.8328 104a -0.4377 1.45
96a -6.6118 105a 0.0736 2.16
97a -6.4224 105a 0.0736 3.07

40 singlet∆E (eV): 5.77Osc. strength : 3.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 100a -1.1221 1.3
93a -6.9243 102a -0.6828 3.84
94a -6.8504 102a -0.6828 1.21
94a -6.8504 103a -0.5480 1.93
95a -6.8328 102a -0.6828 1.04
96a -6.6118 105a 0.0736 1.7
96a -6.6118 106a 0.0911 7.57
97a -6.4224 105a 0.0736 14.49
97a -6.4224 106a 0.0911 45.59
97a -6.4224 107a 0.2532 3.75

41 singlet∆E (eV): 5.77Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 100a -1.1221 2.12
89a -8.5409 101a -0.8355 1.4
90a -7.7693 99a -1.2007 1.1
91a -7.4582 100a -1.1221 1.65
92a -7.2236 102a -0.6828 1.79
93a -6.9243 102a -0.6828 2.13
93a -6.9243 103a -0.5480 2.87
93a -6.9243 104a -0.4377 1.2
93a -6.9243 106a 0.0911 2.6
94a -6.8504 103a -0.5480 4.63

42 singlet∆E (eV): 5.80Osc. strength : 3.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 98a -1.3854 1.37
88a -8.5930 99a -1.2007 2.35
88a -8.5930 100a -1.1221 9.75
88a -8.5930 101a -0.8355 12.99
89a -8.5409 99a -1.2007 7.12
89a -8.5409 100a -1.1221 27.87
89a -8.5409 101a -0.8355 2.61
90a -7.7693 99a -1.2007 2.01
90a -7.7693 100a -1.1221 2.11
93a -6.9243 104a -0.4377 1.24

43 singlet∆E (eV): 5.81Osc. strength : 2.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 101a -0.8355 5.89
89a -8.5409 99a -1.2007 2.97
89a -8.5409 100a -1.1221 10.65
89a -8.5409 101a -0.8355 1.74
90a -7.7693 99a -1.2007 2.98
91a -7.4582 100a -1.1221 3.8
93a -6.9243 104a -0.4377 2.4
94a -6.8504 103a -0.5480 18.43
94a -6.8504 104a -0.4377 14.36
95a -6.8328 102a -0.6828 1.67

44 singlet∆E (eV): 5.82Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 98a -1.3854 1.36
88a -8.5930 99a -1.2007 5.19
88a -8.5930 100a -1.1221 28.76
88a -8.5930 101a -0.8355 3.64
89a -8.5409 98a -1.3854 4.35
89a -8.5409 100a -1.1221 5.55
89a -8.5409 101a -0.8355 22.29
90a -7.7693 99a -1.2007 4.5
91a -7.4582 101a -0.8355 1.81
94a -6.8504 103a -0.5480 2.32

45 singlet∆E (eV): 5.83Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 99a -1.2007 22.28
91a -7.4582 101a -0.8355 3.54
91a -7.4582 102a -0.6828 3.67
92a -7.2236 102a -0.6828 1.21
92a -7.2236 103a -0.5480 1.28
93a -6.9243 102a -0.6828 1.27
93a -6.9243 105a 0.0736 3.15
94a -6.8504 102a -0.6828 1.6
94a -6.8504 103a -0.5480 3.6
95a -6.8328 103a -0.5480 2.37

46 singlet∆E (eV): 5.84Osc. strength : 6.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 99a -1.2007 2.03
92a -7.2236 102a -0.6828 1.6
93a -6.9243 102a -0.6828 1.05
93a -6.9243 103a -0.5480 9.29
93a -6.9243 104a -0.4377 6.82
94a -6.8504 102a -0.6828 8.62
94a -6.8504 103a -0.5480 25.13
94a -6.8504 104a -0.4377 7.94
95a -6.8328 102a -0.6828 4.58
95a -6.8328 103a -0.5480 10.78

47 singlet∆E (eV): 5.86Osc. strength : 4.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 100a -1.1221 2.53
89a -8.5409 101a -0.8355 1.59
90a -7.7693 99a -1.2007 21.84
91a -7.4582 101a -0.8355 4.9
92a -7.2236 102a -0.6828 6.61
92a -7.2236 104a -0.4377 2.99
93a -6.9243 103a -0.5480 6.58
94a -6.8504 102a -0.6828 1.19
94a -6.8504 104a -0.4377 6.45
95a -6.8328 104a -0.4377 7.31

48 singlet∆E (eV): 5.88Osc. strength : 5.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 99a -1.2007 13.82
90a -7.7693 103a -0.5480 1.37
91a -7.4582 101a -0.8355 3.32
91a -7.4582 102a -0.6828 2.6
92a -7.2236 102a -0.6828 34.44
92a -7.2236 104a -0.4377 6.13
93a -6.9243 103a -0.5480 2.1
93a -6.9243 105a 0.0736 2.21
94a -6.8504 102a -0.6828 1.36
94a -6.8504 103a -0.5480 1.49

49 singlet∆E (eV): 5.90Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 101a -0.8355 1.94
91a -7.4582 102a -0.6828 1.55
92a -7.2236 102a -0.6828 9.08
92a -7.2236 104a -0.4377 6.04
93a -6.9243 104a -0.4377 33.53
94a -6.8504 102a -0.6828 1.48
94a -6.8504 104a -0.4377 6.61
95a -6.8328 104a -0.4377 10.47
96a -6.6118 104a -0.4377 11.16
96a -6.6118 118a 1.4099 1.14

50 singlet∆E (eV): 5.91Osc. strength : 1.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2236 103a -0.5480 2.22
94a -6.8504 104a -0.4377 37.91
95a -6.8328 102a -0.6828 1.55
95a -6.8328 104a -0.4377 51.01

51 singlet∆E (eV): 5.92Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 99a -1.2007 1.04
90a -7.7693 102a -0.6828 2.89
91a -7.4582 102a -0.6828 1.38
91a -7.4582 103a -0.5480 2.13
91a -7.4582 104a -0.4377 1.96
92a -7.2236 103a -0.5480 35.59
92a -7.2236 104a -0.4377 11.69
93a -6.9243 103a -0.5480 2.78
93a -6.9243 104a -0.4377 4.4
94a -6.8504 104a -0.4377 3.56

52 singlet∆E (eV): 5.94Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 99a -1.2007 4.36
90a -7.7693 100a -1.1221 37.18
91a -7.4582 98a -1.3854 1.67
91a -7.4582 101a -0.8355 23.7
93a -6.9243 100a -1.1221 1.29
93a -6.9243 103a -0.5480 1.2
96a -6.6118 106a 0.0911 5.63
97a -6.4224 105a 0.0736 3.72
97a -6.4224 107a 0.2532 4.39
97a -6.4224 108a 0.4300 6.1

53 singlet∆E (eV): 5.96Osc. strength : 3.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 100a -1.1221 18.81
90a -7.7693 102a -0.6828 1.34
91a -7.4582 101a -0.8355 2.94
91a -7.4582 102a -0.6828 5.91
91a -7.4582 103a -0.5480 1.09
92a -7.2236 104a -0.4377 1.6
93a -6.9243 103a -0.5480 2.78
93a -6.9243 104a -0.4377 7.81
96a -6.6118 106a 0.0911 10.13
96a -6.6118 109a 0.5048 1.09

54 singlet∆E (eV): 5.98Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 100a -1.1221 2.25
90a -7.7693 102a -0.6828 1.38
91a -7.4582 101a -0.8355 1.67
91a -7.4582 102a -0.6828 1.68
91a -7.4582 103a -0.5480 1.17
92a -7.2236 102a -0.6828 6.89
92a -7.2236 103a -0.5480 5.47
96a -6.6118 105a 0.0736 10.99
96a -6.6118 106a 0.0911 5.92
96a -6.6118 107a 0.2532 2.34

55 singlet∆E (eV): 6.01Osc. strength : 7.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 4.72
87a -8.7846 99a -1.2007 3.83
87a -8.7846 100a -1.1221 2.13
89a -8.5409 98a -1.3854 4.84
90a -7.7693 99a -1.2007 5.92
90a -7.7693 100a -1.1221 6.98
90a -7.7693 102a -0.6828 3.56
91a -7.4582 101a -0.8355 22.14
91a -7.4582 102a -0.6828 8.09
91a -7.4582 103a -0.5480 2.24

56 singlet∆E (eV): 6.05Osc. strength : 8.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5409 98a -1.3854 2.9
90a -7.7693 100a -1.1221 2.17
90a -7.7693 102a -0.6828 10.62
91a -7.4582 101a -0.8355 2.54
91a -7.4582 103a -0.5480 19.86
92a -7.2236 102a -0.6828 18.64
92a -7.2236 103a -0.5480 1.06
92a -7.2236 104a -0.4377 16.73
93a -6.9243 108a 0.4300 1.05
96a -6.6118 112a 0.8140 1.14

57 singlet∆E (eV): 6.05Osc. strength : 7.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 2.56
87a -8.7846 99a -1.2007 2.22
89a -8.5409 98a -1.3854 4.61
90a -7.7693 100a -1.1221 5.04
90a -7.7693 103a -0.5480 1.81
91a -7.4582 101a -0.8355 5.61
91a -7.4582 102a -0.6828 24.01
92a -7.2236 102a -0.6828 3.23
92a -7.2236 103a -0.5480 1.04
92a -7.2236 104a -0.4377 1.93

58 singlet∆E (eV): 6.10Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5409 98a -1.3854 1.65
90a -7.7693 103a -0.5480 1.64
91a -7.4582 102a -0.6828 17.61
92a -7.2236 103a -0.5480 3.41
92a -7.2236 104a -0.4377 1.55
93a -6.9243 106a 0.0911 2.15
93a -6.9243 112a 0.8140 1.06
96a -6.6118 105a 0.0736 6.6
96a -6.6118 107a 0.2532 7.56
96a -6.6118 108a 0.4300 13.03

59 singlet∆E (eV): 6.12Osc. strength : 6.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.13
88a -8.5930 98a -1.3854 10.14
89a -8.5409 98a -1.3854 5.23
89a -8.5409 99a -1.2007 4.91
90a -7.7693 101a -0.8355 14.51
94a -6.8504 105a 0.0736 3.63
94a -6.8504 106a 0.0911 13.56
95a -6.8328 102a -0.6828 1.15
95a -6.8328 105a 0.0736 1.5
95a -6.8328 106a 0.0911 19.14

60 singlet∆E (eV): 6.13Osc. strength : 2.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 98a -1.3854 2.37
89a -8.5409 99a -1.2007 2.22
90a -7.7693 101a -0.8355 4.65
91a -7.4582 102a -0.6828 2.83
91a -7.4582 103a -0.5480 1.3
92a -7.2236 103a -0.5480 1.73
94a -6.8504 102a -0.6828 1.22
94a -6.8504 105a 0.0736 5.93
94a -6.8504 106a 0.0911 1.38
94a -6.8504 107a 0.2532 9.7

61 singlet∆E (eV): 6.14Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 3.05
88a -8.5930 98a -1.3854 19.04
89a -8.5409 98a -1.3854 1.32
89a -8.5409 99a -1.2007 12.44
90a -7.7693 101a -0.8355 10.74
92a -7.2236 104a -0.4377 1.63
94a -6.8504 105a 0.0736 4.36
94a -6.8504 106a 0.0911 10.24
95a -6.8328 106a 0.0911 9.75
95a -6.8328 107a 0.2532 5.26

62 singlet∆E (eV): 6.15Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 1.24
88a -8.5930 98a -1.3854 1.26
88a -8.5930 99a -1.2007 11.67
89a -8.5409 98a -1.3854 27.59
90a -7.7693 101a -0.8355 5.5
90a -7.7693 102a -0.6828 2.27
91a -7.4582 101a -0.8355 1.18
91a -7.4582 103a -0.5480 3.52
92a -7.2236 103a -0.5480 7.12
94a -6.8504 105a 0.0736 2.28

63 singlet∆E (eV): 6.16Osc. strength : 4.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 3.74
88a -8.5930 98a -1.3854 1.35
88a -8.5930 99a -1.2007 5.93
89a -8.5409 98a -1.3854 10.07
90a -7.7693 100a -1.1221 3
90a -7.7693 101a -0.8355 8.37
90a -7.7693 102a -0.6828 1.63
91a -7.4582 101a -0.8355 2.11
91a -7.4582 102a -0.6828 3.01
91a -7.4582 103a -0.5480 5.54

64 singlet∆E (eV): 6.18Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 98a -1.3854 1.78
89a -8.5409 99a -1.2007 2.25
90a -7.7693 102a -0.6828 3.92
91a -7.4582 103a -0.5480 10.25
92a -7.2236 102a -0.6828 1.71
92a -7.2236 103a -0.5480 9.58
92a -7.2236 104a -0.4377 14.05
92a -7.2236 105a 0.0736 1.56
94a -6.8504 105a 0.0736 3.27
94a -6.8504 106a 0.0911 1.5

65 singlet∆E (eV): 6.18Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 99a -1.2007 1.93
86a -8.9964 100a -1.1221 1.21
87a -8.7846 98a -1.3854 5.21
88a -8.5930 98a -1.3854 23.86
88a -8.5930 99a -1.2007 4.41
89a -8.5409 98a -1.3854 6.11
89a -8.5409 99a -1.2007 12.67
90a -7.7693 101a -0.8355 31.85

66 singlet∆E (eV): 6.24Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 102a -0.6828 2.5
93a -6.9243 105a 0.0736 2.25
93a -6.9243 106a 0.0911 3.94
93a -6.9243 107a 0.2532 3.33
93a -6.9243 109a 0.5048 1.01
94a -6.8504 105a 0.0736 1.23
94a -6.8504 107a 0.2532 1.07
95a -6.8328 107a 0.2532 1.05
96a -6.6118 107a 0.2532 39.02
96a -6.6118 108a 0.4300 1.42

67 singlet∆E (eV): 6.28Osc. strength : 3.50E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 103a -0.5480 3.37
91a -7.4582 104a -0.4377 3.84
93a -6.9243 105a 0.0736 3.38
93a -6.9243 112a 0.8140 1.39
94a -6.8504 106a 0.0911 1.19
96a -6.6118 107a 0.2532 9.17
96a -6.6118 108a 0.4300 1.69
96a -6.6118 109a 0.5048 3.08
97a -6.4224 105a 0.0736 1.58
97a -6.4224 109a 0.5048 48.7

68 singlet∆E (eV): 6.30Osc. strength : 1.01E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 102a -0.6828 4.12
90a -7.7693 104a -0.4377 1.13
91a -7.4582 102a -0.6828 1.69
91a -7.4582 103a -0.5480 15.92
91a -7.4582 104a -0.4377 43.23
92a -7.2236 104a -0.4377 3.52
93a -6.9243 105a 0.0736 3.05
93a -6.9243 106a 0.0911 2.56
96a -6.6118 107a 0.2532 2.07
96a -6.6118 109a 0.5048 2.59

69 singlet∆E (eV): 6.32Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 102a -0.6828 1.27
91a -7.4582 104a -0.4377 3.54
92a -7.2236 105a 0.0736 4.09
92a -7.2236 109a 0.5048 1.17
93a -6.9243 105a 0.0736 13.46
93a -6.9243 106a 0.0911 2.83
93a -6.9243 107a 0.2532 4.14
96a -6.6118 107a 0.2532 5.41
96a -6.6118 108a 0.4300 2.81
96a -6.6118 112a 0.8140 1.02

70 singlet∆E (eV): 6.36Osc. strength : 6.91E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 104a -0.4377 4.87
91a -7.4582 105a 0.0736 1.86
92a -7.2236 103a -0.5480 1.09
92a -7.2236 105a 0.0736 14.85
92a -7.2236 106a 0.0911 4.35
92a -7.2236 107a 0.2532 1.45
92a -7.2236 109a 0.5048 1.63
92a -7.2236 112a 0.8140 2.17
93a -6.9243 106a 0.0911 10.58
96a -6.6118 107a 0.2532 1.96

71 singlet∆E (eV): 6.37Osc. strength : 8.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 102a -0.6828 4.26
91a -7.4582 104a -0.4377 1.84
92a -7.2236 105a 0.0736 15.42
92a -7.2236 106a 0.0911 2.93
92a -7.2236 108a 0.4300 1.98
92a -7.2236 109a 0.5048 2.4
92a -7.2236 112a 0.8140 2.53
93a -6.9243 106a 0.0911 9.44
93a -6.9243 107a 0.2532 1.61
93a -6.9243 108a 0.4300 1.68

72 singlet∆E (eV): 6.38Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 104a -0.4377 1.94
91a -7.4582 106a 0.0911 1.58
92a -7.2236 105a 0.0736 9.36
93a -6.9243 105a 0.0736 1.98
93a -6.9243 106a 0.0911 12.69
93a -6.9243 109a 0.5048 1.61
94a -6.8504 105a 0.0736 1.48
94a -6.8504 106a 0.0911 1.51
94a -6.8504 107a 0.2532 1.01
96a -6.6118 105a 0.0736 1.73

73 singlet∆E (eV): 6.39Osc. strength : 2.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.01
94a -6.8504 105a 0.0736 15.04
94a -6.8504 106a 0.0911 1.42
94a -6.8504 109a 0.5048 3.47
94a -6.8504 112a 0.8140 1.56
95a -6.8328 105a 0.0736 42.23
95a -6.8328 106a 0.0911 14.02
95a -6.8328 108a 0.4300 3.17
95a -6.8328 109a 0.5048 6.94
95a -6.8328 112a 0.8140 3.14

74 singlet∆E (eV): 6.41Osc. strength : 7.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 102a -0.6828 38.06
90a -7.7693 103a -0.5480 6.46
90a -7.7693 104a -0.4377 3.35
91a -7.4582 102a -0.6828 2.2
91a -7.4582 103a -0.5480 9.69
91a -7.4582 104a -0.4377 19.23
91a -7.4582 106a 0.0911 1.35
93a -6.9243 107a 0.2532 1.43
96a -6.6118 108a 0.4300 1.36
96a -6.6118 109a 0.5048 2.67

75 singlet∆E (eV): 6.43Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 103a -0.5480 3.64
91a -7.4582 103a -0.5480 1.11
93a -6.9243 105a 0.0736 1.76
93a -6.9243 107a 0.2532 31.62
94a -6.8504 106a 0.0911 2.44
94a -6.8504 107a 0.2532 6.87
94a -6.8504 108a 0.4300 2.1
95a -6.8328 105a 0.0736 1.22
95a -6.8328 106a 0.0911 1.05
96a -6.6118 107a 0.2532 1.13

76 singlet∆E (eV): 6.43Osc. strength : 3.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 105a 0.0736 2.54
93a -6.9243 107a 0.2532 13.06
93a -6.9243 108a 0.4300 2.23
94a -6.8504 106a 0.0911 18.78
94a -6.8504 107a 0.2532 12.39
94a -6.8504 108a 0.4300 6.7
95a -6.8328 106a 0.0911 5.77
95a -6.8328 107a 0.2532 11.2
95a -6.8328 108a 0.4300 4.97
96a -6.6118 110a 0.6740 2.92

77 singlet∆E (eV): 6.45Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.89
91a -7.4582 104a -0.4377 1.48
93a -6.9243 105a 0.0736 22.88
93a -6.9243 106a 0.0911 13.98
94a -6.8504 105a 0.0736 1.08
94a -6.8504 107a 0.2532 1.13
95a -6.8328 107a 0.2532 1.11
95a -6.8328 108a 0.4300 1.01
96a -6.6118 109a 0.5048 1.63
96a -6.6118 110a 0.6740 1.06

78 singlet∆E (eV): 6.49Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2236 106a 0.0911 1.53
93a -6.9243 105a 0.0736 11.63
93a -6.9243 106a 0.0911 16.27
96a -6.6118 105a 0.0736 2.38
96a -6.6118 107a 0.2532 1.78
96a -6.6118 108a 0.4300 5.09
96a -6.6118 110a 0.6740 4.43
96a -6.6118 111a 0.6917 12.02
96a -6.6118 112a 0.8140 2.76
97a -6.4224 109a 0.5048 4.94

79 singlet∆E (eV): 6.50Osc. strength : 1.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.52
90a -7.7693 103a -0.5480 16.84
90a -7.7693 104a -0.4377 6.05
91a -7.4582 103a -0.5480 2.47
93a -6.9243 106a 0.0911 1.28
93a -6.9243 108a 0.4300 6.05
93a -6.9243 111a 0.6917 1.25
94a -6.8504 105a 0.0736 3.5
94a -6.8504 106a 0.0911 2.17
94a -6.8504 108a 0.4300 1.68

80 singlet∆E (eV): 6.51Osc. strength : 1.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 102a -0.6828 1.52
92a -7.2236 106a 0.0911 1.07
93a -6.9243 108a 0.4300 3.18
93a -6.9243 111a 0.6917 1.14
94a -6.8504 105a 0.0736 28.34
94a -6.8504 106a 0.0911 9.87
94a -6.8504 107a 0.2532 7.22
94a -6.8504 109a 0.5048 1.08
95a -6.8328 105a 0.0736 10.18
95a -6.8328 106a 0.0911 4.5

81 singlet∆E (eV): 6.51Osc. strength : 1.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 3.66
88a -8.5930 98a -1.3854 2.13
88a -8.5930 101a -0.8355 1.2
89a -8.5409 99a -1.2007 4.09
90a -7.7693 102a -0.6828 7.67
90a -7.7693 103a -0.5480 20.91
90a -7.7693 104a -0.4377 3.21
91a -7.4582 103a -0.5480 3.5
91a -7.4582 104a -0.4377 1.25
93a -6.9243 105a 0.0736 3.86

82 singlet∆E (eV): 6.52Osc. strength : 8.80E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 7.79
88a -8.5930 98a -1.3854 5.23
88a -8.5930 101a -0.8355 3.14
89a -8.5409 99a -1.2007 9.74
90a -7.7693 101a -0.8355 2.06
90a -7.7693 103a -0.5480 10.64
91a -7.4582 102a -0.6828 1.39
91a -7.4582 103a -0.5480 1.16
92a -7.2236 105a 0.0736 1.86
92a -7.2236 106a 0.0911 2.12

83 singlet∆E (eV): 6.53Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 4.69
88a -8.5930 98a -1.3854 7.11
88a -8.5930 101a -0.8355 3.78
89a -8.5409 99a -1.2007 12.41
90a -7.7693 101a -0.8355 1.44
90a -7.7693 103a -0.5480 3.87
93a -6.9243 108a 0.4300 1.12
94a -6.8504 106a 0.0911 3.3
94a -6.8504 107a 0.2532 13.2
94a -6.8504 108a 0.4300 1.6

84 singlet∆E (eV): 6.54Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5409 99a -1.2007 1.3
90a -7.7693 103a -0.5480 4.51
90a -7.7693 104a -0.4377 4.27
92a -7.2236 105a 0.0736 4.6
92a -7.2236 106a 0.0911 2.71
93a -6.9243 105a 0.0736 6.24
93a -6.9243 106a 0.0911 2.99
93a -6.9243 107a 0.2532 4.64
93a -6.9243 108a 0.4300 1.05
93a -6.9243 109a 0.5048 1.57

85 singlet∆E (eV): 6.56Osc. strength : 2.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 98a -1.3854 1.97
88a -8.5930 101a -0.8355 1.1
89a -8.5409 99a -1.2007 3.68
90a -7.7693 103a -0.5480 1.68
90a -7.7693 104a -0.4377 21.85
91a -7.4582 102a -0.6828 1.54
92a -7.2236 106a 0.0911 9.72
92a -7.2236 107a 0.2532 2.51
92a -7.2236 108a 0.4300 4.19
92a -7.2236 109a 0.5048 3.03

86 singlet∆E (eV): 6.58Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 103a -0.5480 7.87
90a -7.7693 104a -0.4377 43.99
91a -7.4582 102a -0.6828 1.69
91a -7.4582 108a 0.4300 1.61
92a -7.2236 106a 0.0911 8.86
92a -7.2236 108a 0.4300 1.91
92a -7.2236 109a 0.5048 3.07
92a -7.2236 112a 0.8140 3.21
93a -6.9243 104a -0.4377 1.19
93a -6.9243 105a 0.0736 1.1

87 singlet∆E (eV): 6.58Osc. strength : 3.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 5.97
88a -8.5930 98a -1.3854 2.81
88a -8.5930 99a -1.2007 30.12
89a -8.5409 98a -1.3854 12.55
89a -8.5409 99a -1.2007 3.02
89a -8.5409 101a -0.8355 9.85
90a -7.7693 103a -0.5480 1.18
92a -7.2236 106a 0.0911 1.09
93a -6.9243 107a 0.2532 1.33
96a -6.6118 110a 0.6740 13.36

88 singlet∆E (eV): 6.59Osc. strength : 6.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.42
88a -8.5930 99a -1.2007 15.08
89a -8.5409 98a -1.3854 4.06
89a -8.5409 101a -0.8355 4.23
91a -7.4582 106a 0.0911 1.17
92a -7.2236 105a 0.0736 1.73
93a -6.9243 107a 0.2532 7.69
93a -6.9243 108a 0.4300 5.85
93a -6.9243 109a 0.5048 1.35
96a -6.6118 110a 0.6740 29.48

89 singlet∆E (eV): 6.62Osc. strength : 5.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 99a -1.2007 1.32
87a -8.7846 98a -1.3854 20.81
88a -8.5930 98a -1.3854 5.23
88a -8.5930 99a -1.2007 9.72
88a -8.5930 101a -0.8355 3.08
89a -8.5409 99a -1.2007 10.61
89a -8.5409 101a -0.8355 2.11
90a -7.7693 101a -0.8355 2.21
91a -7.4582 106a 0.0911 1.11
92a -7.2236 105a 0.0736 3.42

90 singlet∆E (eV): 6.63Osc. strength : 1.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.94
88a -8.5930 99a -1.2007 1.9
89a -8.5409 99a -1.2007 1.84
90a -7.7693 104a -0.4377 1.14
92a -7.2236 106a 0.0911 1.04
93a -6.9243 105a 0.0736 1.73
93a -6.9243 108a 0.4300 2.78
93a -6.9243 111a 0.6917 2.59
93a -6.9243 116a 1.0952 1.13
96a -6.6118 110a 0.6740 5.89

91 singlet∆E (eV): 6.65Osc. strength : 5.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 4.27
90a -7.7693 104a -0.4377 1.65
91a -7.4582 106a 0.0911 1.36
92a -7.2236 105a 0.0736 1.54
92a -7.2236 106a 0.0911 3.87
92a -7.2236 108a 0.4300 2.77
92a -7.2236 109a 0.5048 3.42
92a -7.2236 112a 0.8140 1.92
93a -6.9243 108a 0.4300 6.32
93a -6.9243 109a 0.5048 1.16

92 singlet∆E (eV): 6.67Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 3.29
92a -7.2236 106a 0.0911 1.31
93a -6.9243 108a 0.4300 3.97
94a -6.8504 108a 0.4300 12.18
94a -6.8504 109a 0.5048 1.41
94a -6.8504 113a 0.9468 1.6
94a -6.8504 114a 1.0471 1.45
94a -6.8504 115a 1.0764 1.91
94a -6.8504 116a 1.0952 3.21
95a -6.8328 106a 0.0911 4.4

93 singlet∆E (eV): 6.68Osc. strength : 4.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 3.8
91a -7.4582 106a 0.0911 2.01
91a -7.4582 107a 0.2532 1.87
91a -7.4582 116a 1.0952 1.27
92a -7.2236 108a 0.4300 1.19
93a -6.9243 110a 0.6740 1.13
93a -6.9243 113a 0.9468 1.27
93a -6.9243 114a 1.0471 5.1
93a -6.9243 115a 1.0764 2.33
94a -6.8504 106a 0.0911 1.25

94 singlet∆E (eV): 6.69Osc. strength : 4.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.23
92a -7.2236 105a 0.0736 1.54
92a -7.2236 106a 0.0911 1.88
94a -6.8504 106a 0.0911 5.66
94a -6.8504 108a 0.4300 24.39
94a -6.8504 112a 0.8140 1.14
94a -6.8504 113a 0.9468 4.8
94a -6.8504 114a 1.0471 5.97
94a -6.8504 116a 1.0952 4.54
95a -6.8328 105a 0.0736 1

95 singlet∆E (eV): 6.70Osc. strength : 4.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.08
93a -6.9243 108a 0.4300 1.79
94a -6.8504 105a 0.0736 7.1
94a -6.8504 106a 0.0911 2.35
94a -6.8504 109a 0.5048 1.76
94a -6.8504 112a 0.8140 4.16
94a -6.8504 113a 0.9468 3.71
94a -6.8504 114a 1.0471 1.46
94a -6.8504 115a 1.0764 1.64
95a -6.8328 105a 0.0736 5.78

96 singlet∆E (eV): 6.70Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2236 105a 0.0736 3.71
92a -7.2236 106a 0.0911 6.08
93a -6.9243 107a 0.2532 2.98
93a -6.9243 108a 0.4300 1.64
93a -6.9243 110a 0.6740 1.62
93a -6.9243 116a 1.0952 1.95
94a -6.8504 106a 0.0911 2.98
94a -6.8504 107a 0.2532 2.27
94a -6.8504 108a 0.4300 16.16
94a -6.8504 109a 0.5048 3.12

97 singlet∆E (eV): 6.70Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.05
92a -7.2236 105a 0.0736 5.18
92a -7.2236 106a 0.0911 10.99
92a -7.2236 108a 0.4300 1.15
93a -6.9243 107a 0.2532 3.66
93a -6.9243 108a 0.4300 6.2
93a -6.9243 116a 1.0952 3.1
94a -6.8504 107a 0.2532 1.47
94a -6.8504 108a 0.4300 1.33
94a -6.8504 109a 0.5048 1.86

98 singlet∆E (eV): 6.73Osc. strength : 6.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.2236 105a 0.0736 11.53
92a -7.2236 106a 0.0911 19.98
92a -7.2236 107a 0.2532 1.79
92a -7.2236 108a 0.4300 1.71
92a -7.2236 112a 0.8140 1.67
93a -6.9243 116a 1.0952 3.91
94a -6.8504 108a 0.4300 1.48
95a -6.8328 108a 0.4300 1
96a -6.6118 108a 0.4300 1.51
96a -6.6118 111a 0.6917 6.25

99 singlet∆E (eV): 6.75Osc. strength : 9.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 105a 0.0736 1.64
91a -7.4582 106a 0.0911 3.33
92a -7.2236 106a 0.0911 1.37
93a -6.9243 107a 0.2532 1.53
93a -6.9243 108a 0.4300 8.57
93a -6.9243 110a 0.6740 1.6
93a -6.9243 111a 0.6917 4.23
93a -6.9243 114a 1.0471 1.46
95a -6.8328 108a 0.4300 2.19
96a -6.6118 111a 0.6917 13.57

100 singlet∆E (eV): 6.76Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 98a -1.3854 1.98
87a -8.7846 100a -1.1221 1.58
88a -8.5930 100a -1.1221 4.94
89a -8.5409 101a -0.8355 3.67
91a -7.4582 105a 0.0736 2.38
93a -6.9243 108a 0.4300 7.44
93a -6.9243 109a 0.5048 3.17
93a -6.9243 110a 0.6740 3.68
94a -6.8504 109a 0.5048 1.06
94a -6.8504 110a 0.6740 1.06

101 singlet∆E (eV): 6.77Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 99a -1.2007 2.89
87a -8.7846 100a -1.1221 1.9
88a -8.5930 100a -1.1221 30.42
88a -8.5930 101a -0.8355 7.52
89a -8.5409 98a -1.3854 4.39
89a -8.5409 100a -1.1221 10.76
89a -8.5409 101a -0.8355 26.56
97a -6.4224 114a 1.0471 1.27
97a -6.4224 115a 1.0764 6.2

102 singlet∆E (eV): 6.79Osc. strength : 4.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8504 105a 0.0736 1.19
94a -6.8504 108a 0.4300 1.7
94a -6.8504 109a 0.5048 7.55
94a -6.8504 112a 0.8140 1.36
94a -6.8504 114a 1.0471 5.48
94a -6.8504 115a 1.0764 2.67
94a -6.8504 116a 1.0952 2.19
94a -6.8504 117a 1.3081 1.6
95a -6.8328 105a 0.0736 1.28
95a -6.8328 106a 0.0911 1.23

103 singlet∆E (eV): 6.80Osc. strength : 7.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 99a -1.2007 17.83
87a -8.7846 100a -1.1221 7.23
88a -8.5930 98a -1.3854 1.6
88a -8.5930 101a -0.8355 14.96
89a -8.5409 100a -1.1221 12.13
90a -7.7693 103a -0.5480 1.08
90a -7.7693 106a 0.0911 1.5
91a -7.4582 106a 0.0911 3.98
91a -7.4582 107a 0.2532 4.02
92a -7.2236 107a 0.2532 12.38

104 singlet∆E (eV): 6.81Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 99a -1.2007 3.69
87a -8.7846 100a -1.1221 2.87
88a -8.5930 98a -1.3854 1.41
88a -8.5930 100a -1.1221 1.5
88a -8.5930 101a -0.8355 14.97
89a -8.5409 100a -1.1221 10.18
89a -8.5409 101a -0.8355 2.03
90a -7.7693 106a 0.0911 3.94
91a -7.4582 106a 0.0911 15.26
91a -7.4582 107a 0.2532 3.17

105 singlet∆E (eV): 6.83Osc. strength : 5.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 99a -1.2007 8.54
87a -8.7846 100a -1.1221 7.04
88a -8.5930 100a -1.1221 4.91
88a -8.5930 101a -0.8355 10.09
89a -8.5409 100a -1.1221 3.76
89a -8.5409 101a -0.8355 6.86
91a -7.4582 106a 0.0911 2.64
94a -6.8504 109a 0.5048 7.52
94a -6.8504 111a 0.6917 8.55
94a -6.8504 114a 1.0471 2.71

106 singlet∆E (eV): 6.83Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 99a -1.2007 7.34
87a -8.7846 100a -1.1221 5.64
88a -8.5930 100a -1.1221 2.18
88a -8.5930 101a -0.8355 2.92
89a -8.5409 100a -1.1221 1.24
89a -8.5409 101a -0.8355 2.43
94a -6.8504 105a 0.0736 1.58
94a -6.8504 108a 0.4300 1.71
94a -6.8504 109a 0.5048 4.41
94a -6.8504 110a 0.6740 18.68

107 singlet∆E (eV): 6.84Osc. strength : 3.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 99a -1.2007 4.7
87a -8.7846 100a -1.1221 1.68
88a -8.5930 101a -0.8355 2.81
89a -8.5409 100a -1.1221 1.13
91a -7.4582 105a 0.0736 1.28
91a -7.4582 106a 0.0911 5.34
91a -7.4582 107a 0.2532 2.98
93a -6.9243 108a 0.4300 2.43
93a -6.9243 109a 0.5048 11.63
93a -6.9243 110a 0.6740 2.35

108 singlet∆E (eV): 6.85Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 99a -1.2007 3.3
87a -8.7846 100a -1.1221 3.68
90a -7.7693 105a 0.0736 1.75
90a -7.7693 106a 0.0911 1.25
90a -7.7693 107a 0.2532 1.75
91a -7.4582 105a 0.0736 6.53
91a -7.4582 106a 0.0911 5.14
91a -7.4582 107a 0.2532 6.46
92a -7.2236 108a 0.4300 1.89
93a -6.9243 109a 0.5048 11.37

109 singlet∆E (eV): 6.86Osc. strength : 4.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 105a 0.0736 6.93
91a -7.4582 106a 0.0911 2.42
92a -7.2236 107a 0.2532 4.09
92a -7.2236 110a 0.6740 1.34
92a -7.2236 112a 0.8140 1.38
93a -6.9243 108a 0.4300 3.03
93a -6.9243 109a 0.5048 24.22
96a -6.6118 109a 0.5048 1.38
96a -6.6118 114a 1.0471 3.01
96a -6.6118 115a 1.0764 13.87

110 singlet∆E (eV): 6.90Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 1.75
87a -8.7846 99a -1.2007 1.93
87a -8.7846 100a -1.1221 1.67
91a -7.4582 105a 0.0736 12
91a -7.4582 107a 0.2532 3.25
92a -7.2236 107a 0.2532 6.48
92a -7.2236 109a 0.5048 7.51
92a -7.2236 110a 0.6740 4.62
93a -6.9243 108a 0.4300 1.09
93a -6.9243 109a 0.5048 8.27

111 singlet∆E (eV): 6.92Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 1.36
91a -7.4582 106a 0.0911 1.34
93a -6.9243 109a 0.5048 8.09
94a -6.8504 111a 0.6917 10.17
94a -6.8504 114a 1.0471 1.14
95a -6.8328 107a 0.2532 1.14
95a -6.8328 109a 0.5048 8.03
95a -6.8328 111a 0.6917 27.61
95a -6.8328 113a 0.9468 1.63
95a -6.8328 114a 1.0471 1.31

112 singlet∆E (eV): 6.92Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 2.89
91a -7.4582 106a 0.0911 11.87
91a -7.4582 107a 0.2532 3.13
92a -7.2236 105a 0.0736 1.19
92a -7.2236 106a 0.0911 1.13
92a -7.2236 107a 0.2532 16.48
92a -7.2236 109a 0.5048 5.62
92a -7.2236 110a 0.6740 3.97
92a -7.2236 112a 0.8140 1.11
93a -6.9243 111a 0.6917 1.04

113 singlet∆E (eV): 6.94Osc. strength : 3.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 1.2
90a -7.7693 105a 0.0736 1.35
91a -7.4582 106a 0.0911 2.65
91a -7.4582 108a 0.4300 1.74
92a -7.2236 108a 0.4300 2.42
92a -7.2236 109a 0.5048 1.11
93a -6.9243 109a 0.5048 2.98
93a -6.9243 110a 0.6740 18.41
93a -6.9243 112a 0.8140 8.22
94a -6.8504 109a 0.5048 16.68

114 singlet∆E (eV): 6.95Osc. strength : 1.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 105a 0.0736 1.23
90a -7.7693 106a 0.0911 1.23
91a -7.4582 108a 0.4300 3.1
92a -7.2236 108a 0.4300 2.95
92a -7.2236 109a 0.5048 1.62
93a -6.9243 110a 0.6740 10.39
93a -6.9243 112a 0.8140 3.74
94a -6.8504 108a 0.4300 1.48
94a -6.8504 109a 0.5048 21.54
94a -6.8504 111a 0.6917 18.35

115 singlet∆E (eV): 6.96Osc. strength : 3.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 6.52
91a -7.4582 105a 0.0736 13.22
91a -7.4582 108a 0.4300 3.15
92a -7.2236 107a 0.2532 2.53
92a -7.2236 112a 0.8140 1.88
93a -6.9243 107a 0.2532 2.15
93a -6.9243 111a 0.6917 31.19
93a -6.9243 115a 1.0764 1.18
94a -6.8504 109a 0.5048 1.79
95a -6.8328 111a 0.6917 2.22

116 singlet∆E (eV): 6.98Osc. strength : 9.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 23.72
86a -8.9964 99a -1.2007 1.59
87a -8.7846 99a -1.2007 1.01
91a -7.4582 107a 0.2532 11.32
92a -7.2236 107a 0.2532 7.53
92a -7.2236 108a 0.4300 6.25
92a -7.2236 109a 0.5048 1.85
93a -6.9243 110a 0.6740 1.85
93a -6.9243 111a 0.6917 12.56
93a -6.9243 112a 0.8140 2.5

117 singlet∆E (eV): 6.98Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 19.94
86a -8.9964 99a -1.2007 3.72
87a -8.7846 99a -1.2007 5.89
87a -8.7846 100a -1.1221 9.14
91a -7.4582 106a 0.0911 1.15
92a -7.2236 107a 0.2532 1.9
92a -7.2236 108a 0.4300 4.93
92a -7.2236 109a 0.5048 6.68
93a -6.9243 110a 0.6740 2.89
93a -6.9243 112a 0.8140 2.22

118 singlet∆E (eV): 6.99Osc. strength : 5.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 99a -1.2007 3.32
87a -8.7846 100a -1.1221 7.17
89a -8.5409 102a -0.6828 3.85
90a -7.7693 106a 0.0911 1.37
91a -7.4582 105a 0.0736 1.44
91a -7.4582 106a 0.0911 1.84
91a -7.4582 107a 0.2532 2.52
91a -7.4582 108a 0.4300 1.99
92a -7.2236 107a 0.2532 5.48
92a -7.2236 108a 0.4300 4.05

119 singlet∆E (eV): 7.01Osc. strength : 8.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 1.85
87a -8.7846 99a -1.2007 1.56
87a -8.7846 100a -1.1221 1.97
89a -8.5409 102a -0.6828 3.12
89a -8.5409 104a -0.4377 1.15
91a -7.4582 105a 0.0736 3.88
91a -7.4582 106a 0.0911 2.75
91a -7.4582 108a 0.4300 3.96
92a -7.2236 108a 0.4300 10.73
92a -7.2236 109a 0.5048 4.07

120 singlet∆E (eV): 7.02Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 99a -1.2007 1.89
91a -7.4582 105a 0.0736 1.25
91a -7.4582 107a 0.2532 6.05
91a -7.4582 108a 0.4300 4.1
91a -7.4582 111a 0.6917 1.18
92a -7.2236 108a 0.4300 5.2
92a -7.2236 109a 0.5048 1.08
93a -6.9243 110a 0.6740 6.51
93a -6.9243 111a 0.6917 5.5
94a -6.8504 110a 0.6740 1.06

121 singlet∆E (eV): 7.02Osc. strength : 5.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 100a -1.1221 1.9
90a -7.7693 106a 0.0911 1.94
91a -7.4582 107a 0.2532 1.26
91a -7.4582 108a 0.4300 3.51
92a -7.2236 109a 0.5048 2.7
92a -7.2236 110a 0.6740 1.04
94a -6.8504 109a 0.5048 1.13
94a -6.8504 110a 0.6740 14.99
95a -6.8328 107a 0.2532 1.73
95a -6.8328 109a 0.5048 1.52

122 singlet∆E (eV): 7.03Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 1.61
86a -8.9964 99a -1.2007 1.74
87a -8.7846 99a -1.2007 2.16
87a -8.7846 100a -1.1221 11.76
89a -8.5409 102a -0.6828 2.01
90a -7.7693 106a 0.0911 6.59
91a -7.4582 105a 0.0736 13.14
91a -7.4582 106a 0.0911 1.01
91a -7.4582 107a 0.2532 5.3
91a -7.4582 108a 0.4300 9.68

123 singlet∆E (eV): 7.04Osc. strength : 4.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 99a -1.2007 13.99
86a -8.9964 100a -1.1221 3.62
87a -8.7846 99a -1.2007 4.72
87a -8.7846 100a -1.1221 5.77
89a -8.5409 102a -0.6828 2.82
89a -8.5409 104a -0.4377 1.17
90a -7.7693 105a 0.0736 1.33
91a -7.4582 105a 0.0736 4.12
91a -7.4582 106a 0.0911 2.73
91a -7.4582 107a 0.2532 6.47

124 singlet∆E (eV): 7.04Osc. strength : 8.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 5.97
86a -8.9964 99a -1.2007 33.76
86a -8.9964 100a -1.1221 5.32
87a -8.7846 98a -1.3854 1.27
88a -8.5930 102a -0.6828 1.46
89a -8.5409 102a -0.6828 11.24
89a -8.5409 104a -0.4377 3.08
90a -7.7693 105a 0.0736 1.67
90a -7.7693 106a 0.0911 1.26
90a -7.7693 107a 0.2532 1.53

125 singlet∆E (eV): 7.06Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 99a -1.2007 12.81
86a -8.9964 100a -1.1221 1.89
87a -8.7846 99a -1.2007 1.5
90a -7.7693 105a 0.0736 2.35
91a -7.4582 105a 0.0736 1.68
91a -7.4582 106a 0.0911 1.25
91a -7.4582 107a 0.2532 1.04
91a -7.4582 108a 0.4300 2.67
92a -7.2236 109a 0.5048 2.55
93a -6.9243 110a 0.6740 1.38

126 singlet∆E (eV): 7.09Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 100a -1.1221 1.86
87a -8.7846 100a -1.1221 1.38
88a -8.5930 102a -0.6828 1.05
89a -8.5409 102a -0.6828 7.98
90a -7.7693 107a 0.2532 1.57
92a -7.2236 109a 0.5048 1.54
92a -7.2236 110a 0.6740 2.84
93a -6.9243 110a 0.6740 4.14
93a -6.9243 112a 0.8140 9.98
94a -6.8504 112a 0.8140 1.83

127 singlet∆E (eV): 7.09Osc. strength : 1.36E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 100a -1.1221 1.99
87a -8.7846 99a -1.2007 3.08
87a -8.7846 100a -1.1221 4.47
88a -8.5930 102a -0.6828 8.23
88a -8.5930 103a -0.5480 1.55
88a -8.5930 104a -0.4377 1.02
88a -8.5930 106a 0.0911 1.36
89a -8.5409 102a -0.6828 41.4
89a -8.5409 103a -0.5480 1.41
89a -8.5409 104a -0.4377 2.28

128 singlet∆E (eV): 7.11Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 100a -1.1221 20.56
87a -8.7846 98a -1.3854 1.32
87a -8.7846 101a -0.8355 1.69
87a -8.7846 102a -0.6828 3.09
88a -8.5930 102a -0.6828 1.95
88a -8.5930 104a -0.4377 2.4
89a -8.5409 104a -0.4377 1.41
91a -7.4582 107a 0.2532 1.33
92a -7.2236 109a 0.5048 1.67
92a -7.2236 112a 0.8140 1.27

129 singlet∆E (eV): 7.11Osc. strength : 3.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 100a -1.1221 5.89
87a -8.7846 102a -0.6828 2.56
90a -7.7693 106a 0.0911 1.25
90a -7.7693 107a 0.2532 1.42
91a -7.4582 105a 0.0736 1.13
91a -7.4582 107a 0.2532 1.57
92a -7.2236 109a 0.5048 1.92
92a -7.2236 112a 0.8140 1.77
93a -6.9243 112a 0.8140 4.48
94a -6.8504 109a 0.5048 3.14

130 singlet∆E (eV): 7.12Osc. strength : 7.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 98a -1.3854 1.43
86a -8.9964 99a -1.2007 3.99
86a -8.9964 100a -1.1221 11.19
87a -8.7846 98a -1.3854 1.15
87a -8.7846 100a -1.1221 1.1
87a -8.7846 101a -0.8355 2.78
88a -8.5930 102a -0.6828 3.23
88a -8.5930 104a -0.4377 1.86
89a -8.5409 102a -0.6828 3.35
92a -7.2236 110a 0.6740 1.1

131 singlet∆E (eV): 7.13Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 100a -1.1221 3.63
87a -8.7846 102a -0.6828 1.02
88a -8.5930 102a -0.6828 18.04
88a -8.5930 104a -0.4377 1.81
89a -8.5409 102a -0.6828 2.38
90a -7.7693 106a 0.0911 2.22
91a -7.4582 105a 0.0736 1.7
92a -7.2236 106a 0.0911 1.72
92a -7.2236 108a 0.4300 5.16
92a -7.2236 109a 0.5048 6.12

132 singlet∆E (eV): 7.14Osc. strength : 2.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 100a -1.1221 2.03
86a -8.9964 103a -0.5480 2.79
87a -8.7846 102a -0.6828 9.13
88a -8.5930 102a -0.6828 30.91
89a -8.5409 102a -0.6828 5.15
89a -8.5409 103a -0.5480 3.31
91a -7.4582 105a 0.0736 3.37
91a -7.4582 106a 0.0911 1.73
92a -7.2236 109a 0.5048 3.63
92a -7.2236 110a 0.6740 12.56

133 singlet∆E (eV): 7.16Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 100a -1.1221 3.15
87a -8.7846 101a -0.8355 1.01
88a -8.5930 102a -0.6828 5.08
90a -7.7693 105a 0.0736 1.07
90a -7.7693 106a 0.0911 7.02
90a -7.7693 107a 0.2532 9.76
90a -7.7693 108a 0.4300 4.84
91a -7.4582 106a 0.0911 1.81
92a -7.2236 107a 0.2532 1.15
92a -7.2236 108a 0.4300 6.01

134 singlet∆E (eV): 7.16Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 101a -0.8355 2.01
88a -8.5930 102a -0.6828 2.87
92a -7.2236 110a 0.6740 1.05
93a -6.9243 110a 0.6740 2.93
93a -6.9243 112a 0.8140 5.32
93a -6.9243 113a 0.9468 1.68
96a -6.6118 113a 0.9468 4.73
96a -6.6118 114a 1.0471 23.55
96a -6.6118 115a 1.0764 9.7
96a -6.6118 116a 1.0952 1.73

135 singlet∆E (eV): 7.18Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 101a -0.8355 18.98
88a -8.5930 103a -0.5480 2.19
88a -8.5930 104a -0.4377 2.01
89a -8.5409 103a -0.5480 8.53
89a -8.5409 104a -0.4377 5.2
90a -7.7693 105a 0.0736 2.6
90a -7.7693 106a 0.0911 5.97
91a -7.4582 109a 0.5048 6.19
92a -7.2236 111a 0.6917 2.63
93a -6.9243 113a 0.9468 7.91

136 singlet∆E (eV): 7.18Osc. strength : 5.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 100a -1.1221 9.43
86a -8.9964 102a -0.6828 2.42
87a -8.7846 101a -0.8355 3.09
87a -8.7846 103a -0.5480 1.93
88a -8.5930 103a -0.5480 10.01
88a -8.5930 104a -0.4377 8.55
89a -8.5409 103a -0.5480 13.9
89a -8.5409 104a -0.4377 11.18
90a -7.7693 105a 0.0736 1.22
91a -7.4582 111a 0.6917 1.19

137 singlet∆E (eV): 7.19Osc. strength : 4.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 101a -0.8355 41.67
87a -8.7846 102a -0.6828 4.39
88a -8.5930 104a -0.4377 1.04
89a -8.5409 103a -0.5480 1.46
90a -7.7693 107a 0.2532 3.32
91a -7.4582 107a 0.2532 1.11
91a -7.4582 109a 0.5048 1.04
91a -7.4582 111a 0.6917 1.36
92a -7.2236 110a 0.6740 2.85
92a -7.2236 111a 0.6917 4.33

138 singlet∆E (eV): 7.21Osc. strength : 6.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 99a -1.2007 1.45
86a -8.9964 100a -1.1221 1.55
86a -8.9964 103a -0.5480 2.29
87a -8.7846 101a -0.8355 1.68
87a -8.7846 102a -0.6828 14.22
88a -8.5930 102a -0.6828 3.85
89a -8.5409 104a -0.4377 1.43
92a -7.2236 110a 0.6740 3.08
93a -6.9243 110a 0.6740 2.22
93a -6.9243 112a 0.8140 2.67

139 singlet∆E (eV): 7.21Osc. strength : 2.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 103a -0.5480 1.03
87a -8.7846 102a -0.6828 6.92
88a -8.5930 102a -0.6828 1.55
90a -7.7693 105a 0.0736 2.76
91a -7.4582 109a 0.5048 2.26
92a -7.2236 111a 0.6917 1.62
93a -6.9243 113a 0.9468 3.59
94a -6.8504 109a 0.5048 1.11
94a -6.8504 110a 0.6740 9.09
94a -6.8504 112a 0.8140 34.92

140 singlet∆E (eV): 7.22Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 99a -1.2007 5.07
86a -8.9964 100a -1.1221 11.56
86a -8.9964 103a -0.5480 1.76
87a -8.7846 101a -0.8355 6.26
87a -8.7846 102a -0.6828 13.52
88a -8.5930 102a -0.6828 6.41
89a -8.5409 103a -0.5480 1.49
90a -7.7693 105a 0.0736 3.18
91a -7.4582 107a 0.2532 2.37
92a -7.2236 111a 0.6917 1.59

141 singlet∆E (eV): 7.24Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 102a -0.6828 2.76
87a -8.7846 103a -0.5480 1.92
90a -7.7693 105a 0.0736 7.04
90a -7.7693 106a 0.0911 6.72
90a -7.7693 107a 0.2532 5.1
90a -7.7693 108a 0.4300 1.68
91a -7.4582 108a 0.4300 6.02
91a -7.4582 110a 0.6740 3.08
91a -7.4582 111a 0.6917 2.52
91a -7.4582 112a 0.8140 2.04

142 singlet∆E (eV): 7.25Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 113a 0.9468 7.55
93a -6.9243 114a 1.0471 2.54
94a -6.8504 111a 0.6917 4.39
94a -6.8504 112a 0.8140 1.14
94a -6.8504 113a 0.9468 11.36
94a -6.8504 115a 1.0764 1.7
95a -6.8328 113a 0.9468 18.08
95a -6.8328 115a 1.0764 1.44
96a -6.6118 114a 1.0471 4.23
96a -6.6118 116a 1.0952 22.32

143 singlet∆E (eV): 7.27Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 101a -0.8355 1.19
86a -8.9964 102a -0.6828 7.93
87a -8.7846 103a -0.5480 12.07
88a -8.5930 104a -0.4377 1.09
89a -8.5409 102a -0.6828 1.15
89a -8.5409 104a -0.4377 1.59
90a -7.7693 105a 0.0736 10.66
91a -7.4582 109a 0.5048 2.3
94a -6.8504 111a 0.6917 2.15
94a -6.8504 113a 0.9468 4.73

144 singlet∆E (eV): 7.27Osc. strength : 9.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 101a -0.8355 1.24
86a -8.9964 102a -0.6828 14.76
87a -8.7846 103a -0.5480 17.1
87a -8.7846 104a -0.4377 1.63
88a -8.5930 104a -0.4377 1.3
90a -7.7693 106a 0.0911 2.23
90a -7.7693 107a 0.2532 1.53
91a -7.4582 107a 0.2532 4.05
91a -7.4582 108a 0.4300 3.2
93a -6.9243 113a 0.9468 1.54

145 singlet∆E (eV): 7.28Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 102a -0.6828 1.65
87a -8.7846 101a -0.8355 3.19
90a -7.7693 105a 0.0736 15.57
90a -7.7693 106a 0.0911 4.08
90a -7.7693 107a 0.2532 2.79
90a -7.7693 108a 0.4300 1.11
91a -7.4582 107a 0.2532 2.29
91a -7.4582 108a 0.4300 8.73
91a -7.4582 109a 0.5048 1.72
92a -7.2236 108a 0.4300 1.4

146 singlet∆E (eV): 7.28Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 101a -0.8355 1.3
88a -8.5930 103a -0.5480 1.13
90a -7.7693 105a 0.0736 6.83
90a -7.7693 106a 0.0911 6.96
90a -7.7693 107a 0.2532 1.48
91a -7.4582 107a 0.2532 2.02
91a -7.4582 108a 0.4300 12.71
93a -6.9243 113a 0.9468 1.13
93a -6.9243 115a 1.0764 1.99
94a -6.8504 110a 0.6740 1.4

147 singlet∆E (eV): 7.30Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -8.5409 103a -0.5480 4.77
90a -7.7693 106a 0.0911 3.69
90a -7.7693 107a 0.2532 15.37
91a -7.4582 108a 0.4300 3.46
91a -7.4582 109a 0.5048 1.86
92a -7.2236 111a 0.6917 1.47
93a -6.9243 113a 0.9468 1.63
93a -6.9243 114a 1.0471 7.14
93a -6.9243 115a 1.0764 16.24
94a -6.8504 113a 0.9468 11.29

148 singlet∆E (eV): 7.31Osc. strength : 2.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 101a -0.8355 4.83
86a -8.9964 102a -0.6828 3.34
87a -8.7846 100a -1.1221 1.04
87a -8.7846 102a -0.6828 1.02
87a -8.7846 103a -0.5480 3.95
88a -8.5930 104a -0.4377 1.94
90a -7.7693 106a 0.0911 6.65
90a -7.7693 107a 0.2532 11.01
90a -7.7693 108a 0.4300 1.5
91a -7.4582 107a 0.2532 2.44

149 singlet∆E (eV): 7.32Osc. strength : 9.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 105a 0.0736 1.33
90a -7.7693 106a 0.0911 7.13
91a -7.4582 108a 0.4300 5.6
92a -7.2236 108a 0.4300 2.13
92a -7.2236 111a 0.6917 26.9
92a -7.2236 112a 0.8140 5.91
92a -7.2236 115a 1.0764 2.8
93a -6.9243 113a 0.9468 4.9
93a -6.9243 114a 1.0471 6.2
93a -6.9243 115a 1.0764 8.41

150 singlet∆E (eV): 7.34Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 101a -0.8355 20.97
87a -8.7846 101a -0.8355 2.28
87a -8.7846 102a -0.6828 1.11
88a -8.5930 103a -0.5480 26.26
88a -8.5930 104a -0.4377 4.39
89a -8.5409 103a -0.5480 13.57
93a -6.9243 114a 1.0471 3.6
95a -6.8328 113a 0.9468 1.07
96a -6.6118 119a 1.4481 1.74
96a -6.6118 120a 1.6429 2.4

151 singlet∆E (eV): 7.35Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 101a -0.8355 15.16
87a -8.7846 102a -0.6828 3.38
87a -8.7846 103a -0.5480 2.08
89a -8.5409 103a -0.5480 40.15
89a -8.5409 104a -0.4377 17.27
95a -6.8328 115a 1.0764 1.92
97a -6.4224 120a 1.6429 1.85

152 singlet∆E (eV): 7.35Osc. strength : 4.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 101a -0.8355 8.83
87a -8.7846 103a -0.5480 1.08
88a -8.5930 103a -0.5480 3.38
88a -8.5930 104a -0.4377 1.38
89a -8.5409 104a -0.4377 1.94
90a -7.7693 105a 0.0736 1.89
91a -7.4582 116a 1.0952 2.03
93a -6.9243 114a 1.0471 16.54
93a -6.9243 115a 1.0764 2.7
93a -6.9243 116a 1.0952 2.52

153 singlet∆E (eV): 7.36Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 114a 1.0471 4.96
94a -6.8504 110a 0.6740 3.79
94a -6.8504 112a 0.8140 1.78
94a -6.8504 114a 1.0471 11.01
94a -6.8504 115a 1.0764 13.4
94a -6.8504 116a 1.0952 2.24
94a -6.8504 119a 1.4481 2.26
95a -6.8328 114a 1.0471 13.09
95a -6.8328 115a 1.0764 25.56
95a -6.8328 116a 1.0952 1.64

154 singlet∆E (eV): 7.38Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 103a -0.5480 1.28
89a -8.5409 104a -0.4377 1.19
90a -7.7693 105a 0.0736 8.49
90a -7.7693 107a 0.2532 1.12
91a -7.4582 109a 0.5048 4.83
91a -7.4582 111a 0.6917 2.84
91a -7.4582 112a 0.8140 1.03
91a -7.4582 114a 1.0471 2.09
92a -7.2236 115a 1.0764 8.3
93a -6.9243 112a 0.8140 2.58

155 singlet∆E (eV): 7.38Osc. strength : 9.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 103a -0.5480 7.85
88a -8.5930 104a -0.4377 2.08
90a -7.7693 105a 0.0736 1.79
90a -7.7693 106a 0.0911 1.28
91a -7.4582 109a 0.5048 3.18
91a -7.4582 116a 1.0952 1.47
93a -6.9243 113a 0.9468 3.73
93a -6.9243 114a 1.0471 4.49
93a -6.9243 115a 1.0764 4.57
93a -6.9243 116a 1.0952 4.31

156 singlet∆E (eV): 7.39Osc. strength : 3.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 101a -0.8355 15.96
88a -8.5930 103a -0.5480 21.39
88a -8.5930 104a -0.4377 2.75
89a -8.5409 104a -0.4377 10.07
90a -7.7693 107a 0.2532 1.93
93a -6.9243 113a 0.9468 1.01
93a -6.9243 114a 1.0471 1.67
93a -6.9243 116a 1.0952 5.55
93a -6.9243 120a 1.6429 1.01
96a -6.6118 119a 1.4481 1.18

157 singlet∆E (eV): 7.40Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 101a -0.8355 9.53
88a -8.5930 103a -0.5480 8.82
89a -8.5409 104a -0.4377 6.03
90a -7.7693 105a 0.0736 1.07
90a -7.7693 107a 0.2532 1.68
91a -7.4582 109a 0.5048 7.4
91a -7.4582 110a 0.6740 2.75
91a -7.4582 111a 0.6917 1.7
92a -7.2236 115a 1.0764 1.2
93a -6.9243 113a 0.9468 2.33

158 singlet∆E (eV): 7.40Osc. strength : 4.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 104a -0.4377 3.97
90a -7.7693 108a 0.4300 1.21
93a -6.9243 115a 1.0764 3.64
94a -6.8504 113a 0.9468 2.23
94a -6.8504 114a 1.0471 9.87
94a -6.8504 115a 1.0764 25.37
94a -6.8504 116a 1.0952 1.58
95a -6.8328 110a 0.6740 1.39
95a -6.8328 114a 1.0471 5.51
95a -6.8328 115a 1.0764 29.24

159 singlet∆E (eV): 7.41Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 101a -0.8355 4.51
87a -8.7846 104a -0.4377 1.18
88a -8.5930 103a -0.5480 1.1
88a -8.5930 104a -0.4377 11.76
89a -8.5409 104a -0.4377 8.88
90a -7.7693 107a 0.2532 2.05
91a -7.4582 109a 0.5048 4.37
91a -7.4582 110a 0.6740 1.35
91a -7.4582 111a 0.6917 1.49
92a -7.2236 110a 0.6740 2.27

160 singlet∆E (eV): 7.42Osc. strength : 3.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5930 103a -0.5480 2.08
88a -8.5930 104a -0.4377 9.71
90a -7.7693 105a 0.0736 2.48
90a -7.7693 108a 0.4300 1.07
90a -7.7693 109a 0.5048 1.02
91a -7.4582 109a 0.5048 7.4
91a -7.4582 111a 0.6917 1.11
91a -7.4582 112a 0.8140 1.22
92a -7.2236 111a 0.6917 1.6
93a -6.9243 112a 0.8140 1.02

161 singlet∆E (eV): 7.42Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 103a -0.5480 1.01
88a -8.5930 103a -0.5480 1.36
88a -8.5930 104a -0.4377 27.8
89a -8.5409 104a -0.4377 12.61
90a -7.7693 107a 0.2532 1.88
90a -7.7693 108a 0.4300 2.5
91a -7.4582 109a 0.5048 4.96
91a -7.4582 110a 0.6740 3
92a -7.2236 111a 0.6917 2.86
92a -7.2236 114a 1.0471 1.28

162 singlet∆E (eV): 7.44Osc. strength : 8.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 106a 0.0911 2.01
90a -7.7693 108a 0.4300 10.92
91a -7.4582 107a 0.2532 1.01
91a -7.4582 109a 0.5048 7.32
91a -7.4582 111a 0.6917 2.49
92a -7.2236 115a 1.0764 1.05
93a -6.9243 114a 1.0471 2.41
93a -6.9243 117a 1.3081 2.76
93a -6.9243 118a 1.4099 1.29
93a -6.9243 119a 1.4481 2.13

163 singlet∆E (eV): 7.45Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 102a -0.6828 1.35
88a -8.5930 104a -0.4377 2.23
90a -7.7693 106a 0.0911 1.86
90a -7.7693 107a 0.2532 5.87
90a -7.7693 108a 0.4300 36.12
91a -7.4582 106a 0.0911 1.1
91a -7.4582 109a 0.5048 1.43
91a -7.4582 110a 0.6740 1.29
91a -7.4582 112a 0.8140 1.16
91a -7.4582 113a 0.9468 1.1

164 singlet∆E (eV): 7.46Osc. strength : 6.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 110a 0.6740 1.73
91a -7.4582 112a 0.8140 3.94
92a -7.2236 111a 0.6917 2.35
92a -7.2236 113a 0.9468 1.25
93a -6.9243 114a 1.0471 1.44
93a -6.9243 115a 1.0764 1.41
94a -6.8504 111a 0.6917 1.02
94a -6.8504 114a 1.0471 4.3
94a -6.8504 115a 1.0764 12.35
94a -6.8504 116a 1.0952 2.22

165 singlet∆E (eV): 7.47Osc. strength : 5.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.9243 116a 1.0952 1.73
93a -6.9243 117a 1.3081 2.37
93a -6.9243 119a 1.4481 1.43
94a -6.8504 114a 1.0471 5.8
94a -6.8504 115a 1.0764 1.19
94a -6.8504 116a 1.0952 2.64
94a -6.8504 117a 1.3081 1.2
94a -6.8504 118a 1.4099 1.96
94a -6.8504 119a 1.4481 5.72
95a -6.8328 111a 0.6917 1.35

166 singlet∆E (eV): 7.47Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 108a 0.4300 1.91
90a -7.7693 109a 0.5048 3.11
90a -7.7693 110a 0.6740 1.57
90a -7.7693 111a 0.6917 1.53
91a -7.4582 110a 0.6740 7.07
91a -7.4582 112a 0.8140 8.86
91a -7.4582 113a 0.9468 2
92a -7.2236 113a 0.9468 1.75
93a -6.9243 113a 0.9468 1.38
93a -6.9243 115a 1.0764 1.03

167 singlet∆E (eV): 7.49Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 106a 0.0911 1.43
90a -7.7693 107a 0.2532 1.47
90a -7.7693 111a 0.6917 1.94
91a -7.4582 110a 0.6740 10.39
91a -7.4582 111a 0.6917 24.69
91a -7.4582 113a 0.9468 1.3
92a -7.2236 113a 0.9468 1.82
93a -6.9243 113a 0.9468 1.32
93a -6.9243 114a 1.0471 6.45
93a -6.9243 115a 1.0764 3.02

168 singlet∆E (eV): 7.51Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 105a 0.0736 1.98
90a -7.7693 108a 0.4300 7.21
91a -7.4582 109a 0.5048 4.6
91a -7.4582 110a 0.6740 20.08
91a -7.4582 112a 0.8140 2.58
92a -7.2236 110a 0.6740 1.04
92a -7.2236 111a 0.6917 1.14
92a -7.2236 114a 1.0471 2.46
92a -7.2236 115a 1.0764 7.47
93a -6.9243 116a 1.0952 3.67

169 singlet∆E (eV): 7.52Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 105a 0.0736 1.12
90a -7.7693 108a 0.4300 4.19
91a -7.4582 109a 0.5048 5.37
91a -7.4582 110a 0.6740 1.01
91a -7.4582 111a 0.6917 25.69
93a -6.9243 113a 0.9468 2.89
93a -6.9243 114a 1.0471 2.63
93a -6.9243 115a 1.0764 1
93a -6.9243 116a 1.0952 1.82
96a -6.6118 118a 1.4099 1.24

170 singlet∆E (eV): 7.52Osc. strength : 4.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 103a -0.5480 1.76
87a -8.7846 104a -0.4377 8.07
90a -7.7693 109a 0.5048 6.06
90a -7.7693 110a 0.6740 1.21
90a -7.7693 111a 0.6917 4.36
91a -7.4582 109a 0.5048 2.98
91a -7.4582 110a 0.6740 1.23
91a -7.4582 112a 0.8140 6.83
91a -7.4582 113a 0.9468 2.52
91a -7.4582 114a 1.0471 1.14

171 singlet∆E (eV): 7.54Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 3.33
86a -8.9964 102a -0.6828 2.54
87a -8.7846 102a -0.6828 1.9
87a -8.7846 103a -0.5480 6.94
87a -8.7846 104a -0.4377 18.31
90a -7.7693 109a 0.5048 2.58
90a -7.7693 111a 0.6917 1.45
91a -7.4582 109a 0.5048 1.21
91a -7.4582 110a 0.6740 8.17
91a -7.4582 112a 0.8140 1.25

172 singlet∆E (eV): 7.55Osc. strength : 3.94E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 110a 0.6740 1.47
91a -7.4582 111a 0.6917 1.11
94a -6.8504 117a 1.3081 17.16
94a -6.8504 118a 1.4099 1.92
94a -6.8504 119a 1.4481 1.1
95a -6.8328 109a 0.5048 1.03
95a -6.8328 110a 0.6740 1.06
95a -6.8328 111a 0.6917 1.06
95a -6.8328 117a 1.3081 37.61
95a -6.8328 118a 1.4099 5.84

173 singlet∆E (eV): 7.56Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 102a -0.6828 3.18
87a -8.7846 102a -0.6828 1.85
87a -8.7846 103a -0.5480 9
87a -8.7846 104a -0.4377 24.21
90a -7.7693 108a 0.4300 1.25
91a -7.4582 111a 0.6917 2.4
92a -7.2236 113a 0.9468 1.11
92a -7.2236 118a 1.4099 1.99
93a -6.9243 115a 1.0764 1.17
93a -6.9243 118a 1.4099 5.58

174 singlet∆E (eV): 7.57Osc. strength : 7.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 57.14
85a -9.7187 99a -1.2007 7.33
85a -9.7187 104a -0.4377 5.63
92a -7.2236 114a 1.0471 1.33
92a -7.2236 117a 1.3081 1.12
92a -7.2236 118a 1.4099 1.16
93a -6.9243 117a 1.3081 2.8
96a -6.6118 121a 1.7105 3.19
96a -6.6118 122a 1.7986 2.95

175 singlet∆E (eV): 7.59Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 1.18
87a -8.7846 104a -0.4377 2.25
91a -7.4582 111a 0.6917 3.43
92a -7.2236 113a 0.9468 3.13
92a -7.2236 115a 1.0764 1.72
93a -6.9243 118a 1.4099 6.83
93a -6.9243 119a 1.4481 1.05
96a -6.6118 119a 1.4481 4.48
96a -6.6118 120a 1.6429 1.81
96a -6.6118 121a 1.7105 5.37

176 singlet∆E (eV): 7.60Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 8.28
90a -7.7693 109a 0.5048 1.24
92a -7.2236 113a 0.9468 3.05
93a -6.9243 117a 1.3081 14.6
93a -6.9243 118a 1.4099 2.18
96a -6.6118 119a 1.4481 7.44
96a -6.6118 121a 1.7105 11.38
96a -6.6118 122a 1.7986 1.09
97a -6.4224 121a 1.7105 2.52
97a -6.4224 122a 1.7986 5.81

177 singlet∆E (eV): 7.60Osc. strength : 9.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 1.24
85a -9.7187 99a -1.2007 1.07
91a -7.4582 110a 0.6740 2.66
92a -7.2236 113a 0.9468 12.58
92a -7.2236 114a 1.0471 4.53
92a -7.2236 115a 1.0764 2.01
92a -7.2236 117a 1.3081 4.3
92a -7.2236 118a 1.4099 2.48
93a -6.9243 117a 1.3081 16.54
93a -6.9243 118a 1.4099 2.79

178 singlet∆E (eV): 7.62Osc. strength : 5.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 111a 0.6917 1.19
91a -7.4582 109a 0.5048 1.82
91a -7.4582 110a 0.6740 3.67
91a -7.4582 112a 0.8140 12.66
91a -7.4582 113a 0.9468 1.12
92a -7.2236 113a 0.9468 12.33
92a -7.2236 114a 1.0471 2.71
92a -7.2236 117a 1.3081 1.75
93a -6.9243 117a 1.3081 13.23
93a -6.9243 118a 1.4099 2.63

179 singlet∆E (eV): 7.64Osc. strength : 8.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -6.8504 114a 1.0471 3.63
94a -6.8504 116a 1.0952 15.13
94a -6.8504 117a 1.3081 2.14
94a -6.8504 118a 1.4099 2.86
94a -6.8504 119a 1.4481 5.39
95a -6.8328 114a 1.0471 7.31
95a -6.8328 116a 1.0952 31.37
95a -6.8328 117a 1.3081 3.42
95a -6.8328 118a 1.4099 8.47
95a -6.8328 119a 1.4481 10.35

180 singlet∆E (eV): 7.64Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -7.4582 112a 0.8140 4.41
92a -7.2236 113a 0.9468 1.12
92a -7.2236 117a 1.3081 1.5
93a -6.9243 114a 1.0471 1.09
93a -6.9243 115a 1.0764 1.34
93a -6.9243 117a 1.3081 5.57
94a -6.8504 113a 0.9468 1.2
94a -6.8504 114a 1.0471 7.88
94a -6.8504 115a 1.0764 3.08
94a -6.8504 116a 1.0952 12.3

181 singlet∆E (eV): 7.65Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 100a -1.1221 1.24
86a -8.9964 102a -0.6828 1.58
90a -7.7693 109a 0.5048 5.28
90a -7.7693 110a 0.6740 1.06
91a -7.4582 110a 0.6740 1.78
91a -7.4582 112a 0.8140 4.31
92a -7.2236 112a 0.8140 1.2
92a -7.2236 113a 0.9468 1.63
92a -7.2236 115a 1.0764 3.63
92a -7.2236 117a 1.3081 7.61

182 singlet∆E (eV): 7.66Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.7846 104a -0.4377 1.27
92a -7.2236 113a 0.9468 1.22
92a -7.2236 114a 1.0471 2.51
93a -6.9243 118a 1.4099 3.24
96a -6.6118 119a 1.4481 1.12
96a -6.6118 121a 1.7105 10.19
96a -6.6118 122a 1.7986 1.88
97a -6.4224 120a 1.6429 1.47
97a -6.4224 121a 1.7105 1.48
97a -6.4224 122a 1.7986 14.64

183 singlet∆E (eV): 7.66Osc. strength : 5.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 99a -1.2007 1.8
85a -9.7187 100a -1.1221 2.34
86a -8.9964 102a -0.6828 9.42
86a -8.9964 103a -0.5480 4.74
87a -8.7846 102a -0.6828 2.14
87a -8.7846 103a -0.5480 2.61
87a -8.7846 104a -0.4377 5.92
90a -7.7693 109a 0.5048 8.69
90a -7.7693 111a 0.6917 3.58
91a -7.4582 112a 0.8140 1.39

184 singlet∆E (eV): 7.67Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 107a 0.2532 1.04
90a -7.7693 109a 0.5048 1.31
90a -7.7693 110a 0.6740 5.11
90a -7.7693 112a 0.8140 1.28
91a -7.4582 110a 0.6740 2.58
91a -7.4582 114a 1.0471 2.36
91a -7.4582 115a 1.0764 1.48
91a -7.4582 116a 1.0952 1.66
93a -6.9243 114a 1.0471 1.21
93a -6.9243 118a 1.4099 4.79

185 singlet∆E (eV): 7.68Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 99a -1.2007 5.61
85a -9.7187 100a -1.1221 5.97
86a -8.9964 102a -0.6828 15.66
86a -8.9964 103a -0.5480 5.43
86a -8.9964 104a -0.4377 2.38
87a -8.7846 102a -0.6828 2.86
87a -8.7846 103a -0.5480 4.94
87a -8.7846 104a -0.4377 8.31
90a -7.7693 109a 0.5048 3.17
90a -7.7693 110a 0.6740 1.1

186 singlet∆E (eV): 7.69Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 3.12
85a -9.7187 99a -1.2007 20.39
85a -9.7187 100a -1.1221 21.93
85a -9.7187 101a -0.8355 1.7
86a -8.9964 102a -0.6828 3.59
87a -8.7846 104a -0.4377 3.31
92a -7.2236 112a 0.8140 1.09
92a -7.2236 117a 1.3081 5.3
93a -6.9243 117a 1.3081 2.02
96a -6.6118 122a 1.7986 1.01

187 singlet∆E (eV): 7.70Osc. strength : 8.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 99a -1.2007 1.45
85a -9.7187 100a -1.1221 1.32
90a -7.7693 109a 0.5048 1.75
90a -7.7693 110a 0.6740 4.78
90a -7.7693 111a 0.6917 15.75
90a -7.7693 112a 0.8140 2.6
91a -7.4582 110a 0.6740 1.1
91a -7.4582 112a 0.8140 1.64
91a -7.4582 113a 0.9468 7.56
92a -7.2236 114a 1.0471 4.78

188 singlet∆E (eV): 7.70Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 99a -1.2007 2.39
85a -9.7187 100a -1.1221 2.19
90a -7.7693 110a 0.6740 2.43
90a -7.7693 111a 0.6917 3.08
91a -7.4582 113a 0.9468 1.29
92a -7.2236 114a 1.0471 2.11
92a -7.2236 117a 1.3081 1.81
93a -6.9243 116a 1.0952 1.75
93a -6.9243 117a 1.3081 1.05
93a -6.9243 119a 1.4481 4.72

189 singlet∆E (eV): 7.71Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 99a -1.2007 3.25
85a -9.7187 100a -1.1221 3.14
87a -8.7846 104a -0.4377 2.41
90a -7.7693 109a 0.5048 4.03
90a -7.7693 110a 0.6740 2.15
91a -7.4582 112a 0.8140 1.52
91a -7.4582 115a 1.0764 1.3
91a -7.4582 116a 1.0952 1.15
92a -7.2236 114a 1.0471 1.22
92a -7.2236 116a 1.0952 1.19

190 singlet∆E (eV): 7.72Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 99a -1.2007 2.86
85a -9.7187 100a -1.1221 2.34
86a -8.9964 102a -0.6828 1.43
87a -8.7846 104a -0.4377 1.52
90a -7.7693 109a 0.5048 3.33
90a -7.7693 110a 0.6740 6.74
90a -7.7693 112a 0.8140 4.07
93a -6.9243 118a 1.4099 1.78
93a -6.9243 119a 1.4481 4.01
94a -6.8504 117a 1.3081 1.48

191 singlet∆E (eV): 7.73Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -7.7693 110a 0.6740 13.48
90a -7.7693 112a 0.8140 4.09
91a -7.4582 112a 0.8140 1.33
91a -7.4582 114a 1.0471 1.08
91a -7.4582 115a 1.0764 1.06
92a -7.2236 117a 1.3081 1.8
94a -6.8504 115a 1.0764 1.07
94a -6.8504 118a 1.4099 20.87
94a -6.8504 119a 1.4481 2.19
95a -6.8328 118a 1.4099 20.83

192 singlet∆E (eV): 7.75Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 1.23
85a -9.7187 99a -1.2007 1.07
85a -9.7187 104a -0.4377 1.51
86a -8.9964 103a -0.5480 3.47
86a -8.9964 104a -0.4377 2.9
90a -7.7693 109a 0.5048 31.74
90a -7.7693 110a 0.6740 1.43
90a -7.7693 111a 0.6917 2.92
91a -7.4582 110a 0.6740 2.83
91a -7.4582 112a 0.8140 9.18

193 singlet∆E (eV): 7.76Osc. strength : 6.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9964 102a -0.6828 2.28
86a -8.9964 103a -0.5480 5.01
86a -8.9964 104a -0.4377 5.05
87a -8.7846 103a -0.5480 1.33
87a -8.7846 104a -0.4377 3.64
89a -8.5409 106a 0.0911 2.55
90a -7.7693 109a 0.5048 2.24
90a -7.7693 110a 0.6740 3.47
91a -7.4582 113a 0.9468 1.43
91a -7.4582 115a 1.0764 1.57

194 singlet∆E (eV): 7.77Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 1.03
86a -8.9964 102a -0.6828 2.81
86a -8.9964 103a -0.5480 16.98
87a -8.7846 102a -0.6828 1.06
87a -8.7846 103a -0.5480 3.88
90a -7.7693 110a 0.6740 2.36
90a -7.7693 111a 0.6917 1.8
90a -7.7693 112a 0.8140 1.31
91a -7.4582 112a 0.8140 1.62
91a -7.4582 114a 1.0471 2.99

195 singlet∆E (eV): 7.77Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 104a -0.4377 1.18
86a -8.9964 102a -0.6828 2.13
86a -8.9964 103a -0.5480 11.48
86a -8.9964 104a -0.4377 4.9
87a -8.7846 103a -0.5480 2.76
87a -8.7846 104a -0.4377 1.47
90a -7.7693 109a 0.5048 2.42
91a -7.4582 113a 0.9468 1.32
93a -6.9243 118a 1.4099 1.65
94a -6.8504 118a 1.4099 20.01

196 singlet∆E (eV): 7.78Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 2.53
85a -9.7187 99a -1.2007 1.55
85a -9.7187 101a -0.8355 1.42
85a -9.7187 103a -0.5480 1.09
85a -9.7187 104a -0.4377 4.87
86a -8.9964 103a -0.5480 6.18
86a -8.9964 104a -0.4377 1
87a -8.7846 103a -0.5480 1.6
92a -7.2236 114a 1.0471 2.08
92a -7.2236 117a 1.3081 1.98

197 singlet∆E (eV): 7.79Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 1.98
85a -9.7187 104a -0.4377 2.18
86a -8.9964 103a -0.5480 3.49
86a -8.9964 104a -0.4377 2.28
88a -8.5930 106a 0.0911 1.15
89a -8.5409 106a 0.0911 2.75
91a -7.4582 114a 1.0471 5.67
91a -7.4582 115a 1.0764 2.17
92a -7.2236 113a 0.9468 2.28
92a -7.2236 114a 1.0471 1.21

198 singlet∆E (eV): 7.79Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 4.68
85a -9.7187 99a -1.2007 4.58
85a -9.7187 101a -0.8355 5.15
85a -9.7187 102a -0.6828 2.43
85a -9.7187 103a -0.5480 3.32
85a -9.7187 104a -0.4377 17.66
86a -8.9964 103a -0.5480 9.91
86a -8.9964 104a -0.4377 5.85
87a -8.7846 102a -0.6828 2.42
87a -8.7846 103a -0.5480 1.16

199 singlet∆E (eV): 7.80Osc. strength : 4.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 98a -1.3854 1.42
85a -9.7187 104a -0.4377 2.11
88a -8.5930 102a -0.6828 1.63
88a -8.5930 105a 0.0736 2.06
88a -8.5930 106a 0.0911 16.39
88a -8.5930 107a 0.2532 1.4
89a -8.5409 102a -0.6828 2.11
89a -8.5409 105a 0.0736 2.09
89a -8.5409 106a 0.0911 26.93
89a -8.5409 107a 0.2532 5.26

200 singlet∆E (eV): 7.82Osc. strength : 7.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.7187 101a -0.8355 1.02
85a -9.7187 104a -0.4377 2.83
86a -8.9964 103a -0.5480 4.21
86a -8.9964 104a -0.4377 51.94
87a -8.7846 102a -0.6828 3.02
89a -8.5409 106a 0.0911 1.28
92a -7.2236 118a 1.4099 1.39
96a -6.6118 121a 1.7105 1.13
96a -6.6118 124a 1.9137 4.14
96a -6.6118 126a 2.1203 1.22

Final results

Total Energy -2174.88889953 Eh
Final Single Point Energy -2174.79939903
Nuclear Repulsion 2559.09314091 Eh

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