GENERAL INFO

Title: /Principal_dataset/3d 3d-f-cation__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328835
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C15H16N6O3S2
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 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.610628
S2 C20 1.608713
O3 H42 0.963887
O3 C11 1.330205
N4 C23 1.331231
N4 H27 1.008521
N4 H41 1.008068
N5 H40 1.019813
N5 H30 1.010833
N5 C17 1.347860
O6 C26 1.309651
O6 H29 0.974964
O7 H28 0.964674
O7 C16 1.308988
C8 C12 1.523650
C8 H31 1.100528
C8 C15 1.521938
C8 C25 1.516481
C9 C11 1.393529
C9 H32 1.084730
C9 C10 1.386350
C10 C12 1.391974
C10 H33 1.085250
C11 C13 1.400254
C12 C14 1.398954
C13 C14 1.376299
C13 H34 1.083242
C14 H35 1.086218
C15 C17 1.401782
C15 C16 1.392526
C16 N18 1.339356
C17 N19 1.343414
N18 C20 1.382316
N18 H39 1.014812
N19 H38 1.013178
N19 C20 1.389769
N21 C23 1.346152
N21 C22 1.388405
N21 H37 1.012972
C22 N24 1.380108
C23 C25 1.412257
N24 C26 1.344502
N24 H36 1.014024
C25 C26 1.387995

Total SCF energy

Value Units
Total Energy -1929.93779418 Eh
Nuclear Repulsion 2713.02982398 Eh
Electronic Energy -4642.96761815 Eh
One Electron Energy -7989.56562595 Eh
Two Electron Energy 3346.59800779 Eh
Potential Energy -3852.92880276 Eh
Kinetic Energy 1922.99100859 Eh
Virial Ratio 2.00361249

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 6.08395 -5.24736 0.83659
y -1.38214 0.78671 -0.59543
z 14.28481 -13.22613 1.05867
μ [Debye] 3.74880

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 -70.924913 0.00 0 0.0000
1 singlet -70.801502 3.36 27085 369.208 3.56E-03 2.93E-02 2.04E-01 -2.64E-02 2.08E-01
2 singlet -70.798598 3.44 27723 360.718 5.41E-05 -1.19E-02 1.02E-02 1.98E-02 2.52E-02
3 singlet -70.797623 3.46 27937 357.956 3.35E-05 -1.33E-02 1.32E-02 6.40E-03 1.97E-02
4 singlet -70.797557 3.47 27951 357.769 4.88E-05 -1.85E-02 6.30E-03 1.37E-02 2.40E-02
5 singlet -70.794796 3.54 28557 350.178 9.54E-05 2.17E-02 1.94E-02 -1.56E-02 3.31E-02
6 singlet -70.790116 3.67 29584 338.020 1.30E-02 9.67E-02 -9.52E-02 3.55E-01 3.80E-01
7 singlet -70.787960 3.73 30057 332.699 1.50E-02 -7.28E-02 -3.70E-01 -1.49E-01 4.06E-01
8 singlet -70.784687 3.82 30776 324.934 5.33E-03 1.16E-01 -2.01E-01 5.45E-02 2.38E-01
9 singlet -70.782820 3.87 31186 320.664 1.14E-04 2.82E-02 1.92E-02 6.08E-03 3.46E-02
10 singlet -70.776772 4.03 32513 307.573 2.83E-03 -1.01E-01 -7.34E-02 1.14E-01 1.69E-01
11 singlet -70.772510 4.15 33448 298.972 5.31E-02 6.93E-01 -2.02E-01 -2.32E-02 7.23E-01
12 singlet -70.770060 4.21 33986 294.240 1.40E-05 2.71E-03 -1.12E-02 1.36E-03 1.18E-02
13 singlet -70.764206 4.37 35271 283.523 6.08E-03 -1.81E-01 1.38E-02 -1.54E-01 2.38E-01
14 singlet -70.763642 4.39 35395 282.531 3.16E-02 -4.14E-02 -7.49E-02 -5.35E-01 5.42E-01
15 singlet -70.760409 4.48 36104 276.978 2.79E-03 -9.49E-02 -1.62E-02 -1.27E-01 1.59E-01
16 singlet -70.758242 4.54 36580 273.377 1.90E-04 -2.36E-02 3.12E-02 1.35E-02 4.14E-02
17 singlet -70.752574 4.69 37824 264.386 1.03E-01 -7.76E-01 3.31E-01 4.36E-01 9.50E-01
18 singlet -70.748637 4.80 38688 258.482 7.45E-04 -4.24E-02 2.82E-02 6.11E-02 7.96E-02
19 singlet -70.748098 4.81 38806 257.694 1.02E-04 6.38E-03 9.57E-03 2.70E-02 2.94E-02
20 singlet -70.742627 4.96 40007 249.960 2.65E-01 1.34 -5.04E-01 -3.53E-01 1.47
21 singlet -70.740779 5.01 40413 247.450 4.45E-02 -9.11E-03 7.65E-02 -5.97E-01 6.02E-01
22 singlet -70.735786 5.15 41508 240.918 7.81E-02 -5.88E-01 -6.17E-02 -5.18E-01 7.87E-01
23 singlet -70.733591 5.21 41990 238.155 4.80E-01 -1.74 7.03E-01 4.65E-01 1.93
24 singlet -70.732371 5.24 42258 236.645 2.51E-01 6.82E-01 -2.38E-01 -1.19 1.39
25 singlet -70.729110 5.33 42974 232.704 2.86E-01 8.31E-01 -3.12E-01 1.18 1.48
26 singlet -70.726926 5.39 43453 230.137 1.66E-01 5.55E-02 5.00E-02 -1.12 1.12
27 singlet -70.723636 5.48 44175 226.375 7.13E-03 1.05E-01 -9.02E-02 -1.84E-01 2.30E-01
28 singlet -70.723040 5.49 44306 225.707 1.83E-02 1.49E-01 -1.50E-01 3.02E-01 3.69E-01
29 singlet -70.722754 5.50 44369 225.387 1.21E-02 2.75E-01 -1.85E-02 -1.17E-01 3.00E-01
30 singlet -70.722015 5.52 44531 224.567 5.31E-02 -4.60E-01 2.81E-01 -3.18E-01 6.26E-01
31 singlet -70.718113 5.63 45387 220.329 1.21E-02 -6.17E-02 1.39E-01 2.53E-01 2.96E-01
32 singlet -70.717422 5.65 45539 219.596 1.00E-03 3.18E-02 -5.80E-02 -5.34E-02 8.50E-02
33 singlet -70.715461 5.70 45969 217.539 1.55E-02 -1.98E-01 1.61E-01 -2.14E-01 3.33E-01
34 singlet -70.713160 5.76 46474 215.176 4.57E-03 1.10E-01 -4.13E-02 1.35E-01 1.79E-01
35 singlet -70.712846 5.77 46543 214.857 4.94E-03 -1.55E-01 9.79E-02 -3.31E-02 1.87E-01
36 singlet -70.711479 5.81 46843 213.481 1.03E-03 -2.86E-02 7.91E-02 -1.35E-02 8.52E-02
37 singlet -70.709368 5.87 47306 211.390 4.77E-02 -4.46E-01 -4.07E-02 -3.63E-01 5.76E-01
38 singlet -70.708485 5.89 47500 210.527 3.35E-02 -2.47E-01 -2.02E-01 -3.60E-01 4.82E-01
39 singlet -70.707441 5.92 47729 209.517 3.27E-02 -3.33E-01 1.39E-01 -3.09E-01 4.75E-01
40 singlet -70.706253 5.95 47990 208.379 1.34E-02 -6.37E-02 -1.53E-01 2.54E-01 3.04E-01
41 singlet -70.705157 5.98 48231 207.339 2.63E-02 -7.03E-02 4.08E-02 -4.15E-01 4.23E-01
42 singlet -70.704206 6.01 48439 206.446 1.09E-01 6.17E-02 -8.48E-01 1.50E-01 8.63E-01
43 singlet -70.702457 6.05 48823 204.823 9.97E-03 -2.56E-01 2.95E-02 -2.44E-02 2.59E-01
44 singlet -70.700759 6.10 49196 203.271 1.31E-01 -4.90E-01 -7.12E-01 -3.61E-01 9.37E-01
45 singlet -70.700306 6.11 49295 202.862 2.26E-02 3.17E-01 1.40E-01 1.76E-01 3.89E-01
46 singlet -70.698560 6.16 49678 201.297 1.32E-02 6.02E-02 -2.89E-01 2.29E-02 2.96E-01
47 singlet -70.698334 6.17 49728 201.096 2.92E-02 1.59E-01 3.37E-01 2.33E-01 4.40E-01
48 singlet -70.696809 6.21 50063 199.751 4.77E-02 1.03E-01 3.84E-01 -3.94E-01 5.60E-01
49 singlet -70.695983 6.23 50244 199.031 1.04E-02 2.58E-01 3.81E-02 -1.57E-02 2.61E-01
50 singlet -70.693925 6.29 50696 197.258 1.02E-02 2.42E-01 7.59E-02 4.71E-02 2.58E-01
51 singlet -70.692951 6.31 50910 196.429 9.36E-03 2.14E-01 -1.17E-01 -2.94E-02 2.46E-01
52 singlet -70.692547 6.32 50998 196.088 9.98E-03 -9.55E-02 2.03E-01 1.18E-01 2.53E-01
53 singlet -70.689527 6.41 51661 193.572 1.47E-02 -1.48E-01 -2.36E-01 1.26E-01 3.06E-01
54 singlet -70.688968 6.42 51784 193.114 5.15E-02 -3.67E-01 -3.23E-01 2.96E-01 5.72E-01
55 singlet -70.688426 6.44 51903 192.670 1.01E-02 6.43E-02 2.34E-01 -7.14E-02 2.53E-01
56 singlet -70.688004 6.45 51995 192.328 5.80E-02 4.76E-01 -1.59E-01 3.39E-01 6.06E-01
57 singlet -70.686955 6.48 52225 191.479 2.50E-02 2.17E-01 -5.57E-03 -3.32E-01 3.97E-01
58 singlet -70.685753 6.51 52489 190.517 4.82E-03 -3.05E-02 1.57E-02 1.70E-01 1.73E-01
59 singlet -70.684265 6.55 52816 189.339 7.14E-03 -1.70E-01 9.97E-02 7.52E-02 2.11E-01
60 singlet -70.683764 6.56 52926 188.946 2.41E-03 -6.35E-02 9.82E-02 -3.62E-02 1.22E-01
61 singlet -70.680369 6.65 53671 186.323 5.21E-03 6.55E-03 2.79E-02 1.76E-01 1.78E-01
62 singlet -70.680351 6.65 53675 186.309 2.03E-02 -5.56E-02 -5.74E-02 -3.43E-01 3.52E-01
63 singlet -70.679820 6.67 53791 185.905 1.62E-02 -1.03E-01 2.92E-01 5.46E-02 3.15E-01
64 singlet -70.679195 6.69 53929 185.432 1.13E-01 5.24E-01 4.22E-01 -4.89E-01 8.32E-01
65 singlet -70.678326 6.71 54119 184.779 4.94E-02 -5.45E-01 3.43E-02 -4.35E-02 5.48E-01
66 singlet -70.677461 6.73 54309 184.133 4.90E-03 7.90E-02 -4.44E-02 1.46E-01 1.72E-01
67 singlet -70.676095 6.77 54609 183.122 1.17E-02 -3.87E-02 -8.83E-02 2.48E-01 2.66E-01
68 singlet -70.674599 6.81 54937 182.027 1.99E-02 2.69E-02 7.80E-02 3.35E-01 3.45E-01
69 singlet -70.673876 6.83 55096 181.504 1.63E-02 -1.31E-01 -2.41E-01 -1.48E-01 3.12E-01
70 singlet -70.673116 6.85 55263 180.956 1.05E-02 1.20E-01 6.00E-02 2.12E-01 2.51E-01
71 singlet -70.672165 6.88 55471 180.275 2.16E-02 2.93E-01 -4.86E-02 -1.99E-01 3.58E-01
72 singlet -70.672095 6.88 55487 180.225 7.95E-03 -1.39E-01 -1.56E-01 5.62E-02 2.17E-01
73 singlet -70.671926 6.88 55524 180.104 4.01E-03 -6.39E-02 9.87E-02 -9.97E-02 1.54E-01
74 singlet -70.670840 6.91 55762 179.334 2.03E-02 -4.71E-02 1.49E-01 3.08E-01 3.46E-01
75 singlet -70.670270 6.93 55887 178.933 3.40E-03 1.04E-03 3.29E-02 1.37E-01 1.41E-01
76 singlet -70.669948 6.94 55958 178.707 9.76E-03 -1.33E-01 -3.59E-02 1.96E-01 2.39E-01
77 singlet -70.667638 7.00 56465 177.103 9.17E-02 6.97E-01 -1.82E-01 1.21E-01 7.31E-01
78 singlet -70.666960 7.02 56614 176.637 3.03E-02 1.18E-01 8.41E-02 3.94E-01 4.20E-01
79 singlet -70.666169 7.04 56787 176.097 2.25E-03 -5.91E-02 9.23E-02 -3.26E-02 1.14E-01
80 singlet -70.666015 7.04 56821 175.992 2.34E-02 2.24E-01 7.04E-03 2.91E-01 3.68E-01
81 singlet -70.665520 7.06 56930 175.657 6.83E-02 6.13E-01 1.47E-02 1.34E-01 6.28E-01
82 singlet -70.664658 7.08 57119 175.074 3.83E-02 3.20E-01 7.28E-02 3.36E-01 4.70E-01
83 singlet -70.664383 7.09 57179 174.890 2.29E-01 -5.95E-02 -2.58E-01 -1.11 1.14
84 singlet -70.663247 7.12 57429 174.131 5.09E-02 -3.21E-01 -2.34E-01 3.65E-01 5.40E-01
85 singlet -70.662900 7.13 57505 173.900 1.03E-01 -4.91E-01 -9.09E-02 -5.85E-01 7.69E-01
86 singlet -70.662352 7.14 57625 173.537 6.18E-02 4.55E-01 9.87E-02 3.68E-01 5.94E-01
87 singlet -70.662196 7.15 57659 173.434 1.88E-02 2.89E-01 -6.50E-02 1.38E-01 3.27E-01
88 singlet -70.662095 7.15 57682 173.367 6.24E-02 -4.94E-01 5.62E-02 -3.29E-01 5.97E-01
89 singlet -70.660642 7.19 58000 172.414 7.65E-02 1.82E-01 -2.12E-01 -5.96E-01 6.59E-01
90 singlet -70.659113 7.23 58336 171.423 6.97E-02 4.11E-01 -2.53E-02 4.72E-01 6.27E-01
91 singlet -70.658374 7.25 58498 170.947 1.08E-02 -1.21E-01 -1.35E-01 1.66E-01 2.46E-01
92 singlet -70.658307 7.25 58513 170.904 7.65E-02 2.13E-01 1.57E-01 -6.00E-01 6.56E-01
93 singlet -70.657970 7.26 58587 170.688 3.83E-02 3.73E-01 -2.62E-01 8.29E-02 4.64E-01
94 singlet -70.657726 7.27 58640 170.533 2.74E-02 7.64E-02 8.92E-02 3.74E-01 3.92E-01
95 singlet -70.657632 7.27 58661 170.472 5.92E-02 3.08E-01 -8.71E-02 4.79E-01 5.76E-01
96 singlet -70.657241 7.28 58747 170.224 3.27E-02 -2.15E-01 -3.34E-01 1.58E-01 4.28E-01
97 singlet -70.656718 7.30 58862 169.891 2.90E-01 8.98E-03 4.28E-01 1.20 1.27
98 singlet -70.656296 7.31 58954 169.625 5.06E-02 1.11E-03 -5.04E-01 -1.68E-01 5.31E-01
99 singlet -70.655523 7.33 59124 169.138 1.68E-02 -1.19E-01 -2.23E-01 -1.71E-01 3.05E-01
100 singlet -70.654806 7.35 59281 168.689 1.50E-02 1.80E-01 8.94E-02 2.07E-01 2.89E-01
101 singlet -70.654346 7.36 59382 168.402 7.29E-04 4.78E-02 4.18E-02 -2.93E-03 6.35E-02
102 singlet -70.653694 7.38 59525 167.997 1.00E-02 2.20E-01 -4.36E-02 -7.09E-02 2.35E-01
103 singlet -70.653270 7.39 59618 167.735 9.98E-04 -3.19E-02 5.45E-02 -3.89E-02 7.42E-02
104 singlet -70.652774 7.41 59727 167.430 5.22E-03 -4.85E-02 1.44E-01 -7.40E-02 1.69E-01
105 singlet -70.652712 7.41 59741 167.391 1.19E-03 -4.24E-02 4.71E-02 -5.06E-02 8.11E-02
106 singlet -70.652488 7.41 59790 167.253 3.75E-03 -3.35E-02 -1.25E-01 -6.19E-02 1.43E-01
107 singlet -70.651765 7.43 59949 166.811 3.51E-03 -8.12E-03 1.36E-02 -1.37E-01 1.38E-01
108 singlet -70.651259 7.45 60060 166.502 2.75E-02 -1.66E-01 -1.25E-01 -3.28E-01 3.88E-01
109 singlet -70.650849 7.46 60150 166.253 8.06E-02 3.33E-01 2.63E-01 5.10E-01 6.64E-01
110 singlet -70.650225 7.47 60287 165.876 6.95E-04 -3.84E-02 -4.39E-02 -1.96E-02 6.16E-02
111 singlet -70.649444 7.50 60458 165.405 1.71E-02 -2.26E-01 1.02E-01 1.77E-01 3.05E-01
112 singlet -70.649383 7.50 60471 165.369 7.22E-03 9.37E-02 -3.56E-02 -1.71E-01 1.98E-01
113 singlet -70.648537 7.52 60657 164.862 2.00E-02 -7.01E-02 3.14E-01 -7.10E-02 3.29E-01
114 singlet -70.648292 7.53 60711 164.716 1.32E-01 1.55E-02 -8.44E-01 5.49E-02 8.46E-01
115 singlet -70.647241 7.56 60942 164.093 2.75E-02 2.63E-01 -2.79E-01 -2.97E-02 3.85E-01
116 singlet -70.646806 7.57 61037 163.837 1.14E-02 2.00E-03 -2.43E-01 -4.96E-02 2.49E-01
117 singlet -70.646120 7.59 61188 163.433 6.69E-02 1.52E-02 -5.99E-01 3.23E-02 6.00E-01
118 singlet -70.645224 7.61 61384 162.910 7.34E-03 1.58E-01 9.99E-02 6.63E-02 1.98E-01
119 singlet -70.644554 7.63 61531 162.521 6.79E-03 -6.79E-02 -6.86E-02 -1.64E-01 1.90E-01
120 singlet -70.644355 7.63 61575 162.405 1.19E-02 -1.86E-02 2.49E-01 -3.23E-02 2.52E-01
121 singlet -70.643722 7.65 61714 162.039 2.90E-03 -1.09E-01 -4.45E-02 -3.73E-02 1.24E-01
122 singlet -70.643288 7.66 61809 161.790 1.97E-02 -2.62E-01 1.88E-01 2.12E-02 3.24E-01
123 singlet -70.642868 7.67 61901 161.549 1.91E-02 3.04E-01 -9.11E-02 3.04E-02 3.18E-01
124 singlet -70.642534 7.68 61975 161.358 2.36E-02 -3.18E-01 5.72E-02 1.44E-01 3.54E-01
125 singlet -70.642327 7.69 62020 161.240 1.51E-02 1.20E-01 2.56E-01 6.87E-03 2.83E-01
126 singlet -70.641540 7.71 62193 160.792 3.17E-02 -3.25E-01 2.47E-01 -3.13E-02 4.10E-01
127 singlet -70.641081 7.72 62294 160.532 3.68E-02 -1.58E-01 3.84E-01 1.48E-01 4.41E-01
128 singlet -70.640904 7.73 62332 160.432 6.42E-02 -5.13E-01 -1.57E-01 2.26E-01 5.82E-01
129 singlet -70.640209 7.75 62485 160.040 4.15E-03 -9.64E-02 -5.84E-02 9.57E-02 1.47E-01
130 singlet -70.639701 7.76 62597 159.755 3.47E-03 -1.43E-02 8.30E-02 -1.05E-01 1.35E-01
131 singlet -70.639485 7.77 62644 159.634 1.26E-02 -7.54E-02 -1.95E-01 -1.50E-01 2.58E-01
132 singlet -70.638634 7.79 62831 159.160 1.39E-02 2.53E-01 -6.05E-02 7.18E-02 2.70E-01
133 singlet -70.637873 7.81 62998 158.737 1.47E-02 1.68E-01 -1.38E-01 -1.72E-01 2.77E-01
134 singlet -70.637309 7.83 63121 158.427 1.07E-03 -5.49E-02 4.34E-02 2.65E-02 7.48E-02
135 singlet -70.636935 7.84 63203 158.221 1.23E-02 2.46E-01 -3.26E-02 -4.81E-02 2.53E-01
136 singlet -70.636552 7.85 63288 158.010 1.24E-02 1.17E-01 7.25E-02 -2.13E-01 2.54E-01
137 singlet -70.636456 7.85 63309 157.958 2.08E-02 5.40E-02 -1.58E-01 2.84E-01 3.29E-01
138 singlet -70.635901 7.86 63431 157.654 2.88E-04 3.28E-02 -1.72E-02 -1.09E-02 3.87E-02
139 singlet -70.634891 7.89 63652 157.106 1.27E-02 -2.24E-01 -1.25E-01 1.17E-02 2.57E-01
140 singlet -70.634570 7.90 63723 156.932 2.57E-02 -2.66E-01 2.32E-01 -8.81E-02 3.64E-01
141 singlet -70.633201 7.94 64023 156.195 9.44E-03 -1.42E-01 -1.62E-01 -4.10E-02 2.20E-01
142 singlet -70.632554 7.96 64165 155.850 4.94E-03 -1.48E-01 -3.59E-03 -5.69E-02 1.59E-01
143 singlet -70.632395 7.96 64200 155.765 5.86E-03 4.08E-02 2.73E-02 1.66E-01 1.73E-01
144 singlet -70.631724 7.98 64347 155.408 2.16E-03 -8.00E-02 9.37E-03 6.77E-02 1.05E-01
145 singlet -70.631073 8.00 64490 155.064 1.71E-02 -1.31E-01 1.60E-01 2.10E-01 2.95E-01
146 singlet -70.629976 8.03 64731 154.488 1.73E-02 -1.02E-02 2.59E-02 2.95E-01 2.97E-01
147 singlet -70.629582 8.04 64817 154.282 5.19E-03 -2.87E-03 -6.04E-02 -1.50E-01 1.62E-01
148 singlet -70.629156 8.05 64911 154.059 5.41E-03 8.50E-03 -1.45E-01 7.88E-02 1.65E-01
149 singlet -70.628397 8.07 65077 153.665 1.08E-02 1.60E-01 -5.36E-02 1.62E-01 2.34E-01
150 singlet -70.628230 8.07 65114 153.578 3.19E-03 -9.26E-02 1.03E-02 8.63E-02 1.27E-01
151 singlet -70.627843 8.08 65199 153.378 1.30E-02 2.03E-03 2.15E-01 -1.38E-01 2.56E-01
152 singlet -70.627678 8.09 65235 153.293 1.59E-02 6.28E-03 2.64E-01 1.02E-01 2.83E-01
153 singlet -70.627381 8.10 65300 153.140 2.50E-02 1.06E-01 2.11E-01 -2.65E-01 3.55E-01
154 singlet -70.626568 8.12 65479 152.723 4.58E-03 1.77E-02 -1.44E-01 -4.18E-02 1.51E-01
155 singlet -70.626476 8.12 65499 152.676 9.95E-03 1.75E-01 -1.06E-01 -8.87E-02 2.23E-01
156 singlet -70.626170 8.13 65566 152.519 5.78E-03 1.55E-01 -2.51E-03 -6.98E-02 1.70E-01
157 singlet -70.626045 8.13 65594 152.456 8.51E-05 1.55E-02 -6.77E-03 1.17E-02 2.07E-02
158 singlet -70.625616 8.14 65688 152.237 9.16E-03 -1.28E-01 -1.65E-01 -4.71E-02 2.14E-01
159 singlet -70.625221 8.15 65775 152.036 3.55E-02 1.11E-01 2.55E-01 3.17E-01 4.21E-01
160 singlet -70.624453 8.18 65943 151.648 3.31E-02 2.05E-01 -3.46E-01 5.68E-02 4.06E-01
161 singlet -70.623766 8.19 66094 151.302 2.16E-02 1.67E-01 2.74E-01 6.66E-02 3.28E-01
162 singlet -70.623689 8.20 66111 151.263 7.55E-03 -1.22E-01 -7.45E-02 -1.30E-01 1.93E-01
163 singlet -70.623481 8.20 66156 151.159 2.86E-02 -1.84E-01 9.16E-02 3.16E-01 3.77E-01
164 singlet -70.622929 8.22 66277 150.882 5.78E-03 1.68E-01 1.51E-02 -2.07E-03 1.69E-01
165 singlet -70.622554 8.23 66360 150.695 6.30E-03 1.23E-02 1.55E-01 8.43E-02 1.76E-01
166 singlet -70.622149 8.24 66449 150.493 1.78E-02 -1.03E-01 1.46E-01 -2.36E-01 2.97E-01
167 singlet -70.621998 8.24 66482 150.419 6.39E-03 1.03E-01 -1.39E-01 4.06E-02 1.78E-01
168 singlet -70.621713 8.25 66544 150.278 2.86E-03 -5.39E-02 -3.57E-02 9.98E-02 1.18E-01
169 singlet -70.620766 8.28 66752 149.809 1.30E-02 2.44E-01 6.31E-02 2.16E-02 2.53E-01
170 singlet -70.620460 8.28 66819 149.659 2.66E-02 -2.47E-01 1.80E-01 -1.93E-01 3.62E-01
171 singlet -70.620296 8.29 66855 149.578 2.76E-02 -3.22E-03 -3.68E-01 -1.96E-02 3.68E-01
172 singlet -70.619958 8.30 66929 149.413 6.92E-03 -9.52E-02 -1.36E-01 -8.02E-02 1.84E-01
173 singlet -70.619298 8.32 67074 149.090 1.39E-02 8.49E-02 -1.14E-02 -2.47E-01 2.62E-01
174 singlet -70.618684 8.33 67209 148.791 3.63E-02 -2.50E-01 -3.37E-01 4.44E-02 4.22E-01
175 singlet -70.618201 8.35 67315 148.556 7.78E-03 1.44E-01 1.30E-01 8.85E-03 1.95E-01
176 singlet -70.617965 8.35 67367 148.443 3.01E-02 -1.37E-01 -2.23E-01 2.80E-01 3.83E-01
177 singlet -70.617408 8.37 67489 148.174 1.69E-02 -1.70E-01 2.08E-01 1.00E-01 2.87E-01
178 singlet -70.617315 8.37 67510 148.129 7.17E-03 1.76E-01 1.53E-02 5.96E-02 1.87E-01
179 singlet -70.616979 8.38 67583 147.967 3.97E-03 5.57E-02 6.32E-02 -1.10E-01 1.39E-01
180 singlet -70.616589 8.39 67669 147.780 2.88E-02 3.68E-01 -3.71E-02 5.83E-02 3.74E-01
181 singlet -70.615844 8.41 67833 147.423 3.62E-02 3.75E-01 1.37E-01 -1.25E-01 4.19E-01
182 singlet -70.615508 8.42 67906 147.263 1.91E-02 2.04E-01 -6.74E-02 2.15E-01 3.04E-01
183 singlet -70.614939 8.43 68031 146.993 4.22E-03 -9.70E-02 1.02E-01 -2.12E-02 1.43E-01
184 singlet -70.614748 8.44 68073 146.903 4.27E-03 1.18E-01 8.13E-02 1.09E-03 1.43E-01
185 singlet -70.614468 8.45 68135 146.770 1.79E-03 7.05E-02 -6.05E-02 4.04E-03 9.30E-02
186 singlet -70.613646 8.47 68315 146.382 3.63E-03 -1.26E-01 -2.95E-02 2.72E-02 1.32E-01
187 singlet -70.612902 8.49 68478 146.033 2.76E-03 1.07E-01 -3.03E-03 -4.25E-02 1.15E-01
188 singlet -70.612409 8.50 68586 145.803 2.90E-03 8.59E-02 -8.46E-03 8.06E-02 1.18E-01
189 singlet -70.612229 8.51 68626 145.719 7.45E-03 8.67E-02 -1.26E-01 -1.10E-01 1.89E-01
190 singlet -70.611908 8.52 68696 145.570 2.29E-02 -2.24E-01 -2.31E-01 7.56E-02 3.31E-01
191 singlet -70.611709 8.52 68740 145.477 3.82E-03 -1.32E-01 -1.88E-02 1.92E-02 1.35E-01
192 singlet -70.611578 8.53 68769 145.417 5.68E-03 1.59E-01 3.75E-02 2.16E-02 1.64E-01
193 singlet -70.611110 8.54 68871 145.200 1.90E-02 1.10E-01 2.78E-01 3.94E-02 3.01E-01
194 singlet -70.610813 8.55 68937 145.062 3.17E-03 1.00E-01 -4.25E-02 5.62E-02 1.23E-01
195 singlet -70.609994 8.57 69116 144.685 1.46E-02 1.18E-03 -2.43E-01 -1.02E-01 2.63E-01
196 singlet -70.609144 8.59 69303 144.296 7.39E-03 -1.17E-01 -1.10E-01 9.57E-02 1.87E-01
197 singlet -70.608977 8.60 69340 144.219 1.85E-02 1.93E-01 -2.09E-01 -8.10E-02 2.96E-01
198 singlet -70.608756 8.60 69388 144.118 6.84E-03 1.47E-01 -5.11E-02 -8.97E-02 1.80E-01
199 singlet -70.608657 8.61 69410 144.073 1.57E-02 -2.45E-01 -9.76E-02 -6.95E-02 2.73E-01
200 singlet -70.608198 8.62 69510 143.865 1.58E-02 -1.06E-01 2.09E-01 -1.40E-01 2.73E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.36Osc. strength : 3.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.6008 101a -8.4810 97.51

2 singlet∆E (eV): 3.44Osc. strength : 5.41E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9135 101a -8.4810 70.97
98a -12.9135 102a -8.1879 1.21
98a -12.9135 103a -7.8553 21.87
98a -12.9135 104a -7.6243 4.43

3 singlet∆E (eV): 3.46Osc. strength : 3.35E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.7854 102a -8.1879 5.39
99a -12.7854 103a -7.8553 25.86
99a -12.7854 104a -7.6243 65.96

4 singlet∆E (eV): 3.47Osc. strength : 4.88E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9135 101a -8.4810 23.39
98a -12.9135 102a -8.1879 5.28
98a -12.9135 103a -7.8553 59.31
98a -12.9135 104a -7.6243 9.85

5 singlet∆E (eV): 3.54Osc. strength : 9.54E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.7854 101a -8.4810 35
99a -12.7854 102a -8.1879 59.05
99a -12.7854 104a -7.6243 4.68

6 singlet∆E (eV): 3.67Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 101a -8.4810 2.51
97a -13.0656 101a -8.4810 1.65
97a -13.0656 102a -8.1879 5.36
100a -12.6008 102a -8.1879 88.21

7 singlet∆E (eV): 3.73Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 101a -8.4810 54.9
96a -13.2574 102a -8.1879 4.28
97a -13.0656 101a -8.4810 37.76

8 singlet∆E (eV): 3.82Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 101a -8.4810 20.58
96a -13.2574 102a -8.1879 1.46
97a -13.0656 101a -8.4810 19.39
97a -13.0656 102a -8.1879 46.46
100a -12.6008 102a -8.1879 10.28

9 singlet∆E (eV): 3.87Osc. strength : 1.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.7854 101a -8.4810 64.13
99a -12.7854 102a -8.1879 34.73

10 singlet∆E (eV): 4.03Osc. strength : 2.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 101a -8.4810 16.13
96a -13.2574 102a -8.1879 3.73
97a -13.0656 101a -8.4810 39.3
97a -13.0656 102a -8.1879 39.19

11 singlet∆E (eV): 4.15Osc. strength : 5.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -12.6008 103a -7.8553 97.66

12 singlet∆E (eV): 4.21Osc. strength : 1.40E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9135 101a -8.4810 4.55
98a -12.9135 102a -8.1879 93.26
98a -12.9135 103a -7.8553 2

13 singlet∆E (eV): 4.37Osc. strength : 6.08E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 101a -8.4810 1.22
96a -13.2574 101a -8.4810 2.96
96a -13.2574 102a -8.1879 75.99
97a -13.0656 102a -8.1879 5.33
100a -12.6008 104a -7.6243 11.86

14 singlet∆E (eV): 4.39Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 102a -8.1879 11.37
100a -12.6008 104a -7.6243 85.05

15 singlet∆E (eV): 4.48Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 101a -8.4810 97.87

16 singlet∆E (eV): 4.54Osc. strength : 1.90E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.7854 103a -7.8553 72.92
99a -12.7854 104a -7.6243 26.5

17 singlet∆E (eV): 4.69Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 103a -7.8553 2.36
97a -13.0656 103a -7.8553 88.22
97a -13.0656 104a -7.6243 6.16

18 singlet∆E (eV): 4.80Osc. strength : 7.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 102a -8.1879 99.29

19 singlet∆E (eV): 4.81Osc. strength : 1.02E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9135 103a -7.8553 14.89
98a -12.9135 104a -7.6243 84.68

20 singlet∆E (eV): 4.96Osc. strength : 2.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 103a -7.8553 40.23
96a -13.2574 104a -7.6243 22.42
97a -13.0656 103a -7.8553 3.22
97a -13.0656 104a -7.6243 28.59
100a -12.6008 105a -6.8170 1.48

21 singlet∆E (eV): 5.01Osc. strength : 4.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 103a -7.8553 1.12
95a -13.7473 104a -7.6243 1.5
95a -13.7473 105a -6.8170 2.31
95a -13.7473 106a -6.6292 1.32
95a -13.7473 107a -6.4000 5.53
96a -13.2574 104a -7.6243 2.18
100a -12.6008 105a -6.8170 59.42
100a -12.6008 106a -6.6292 20.56
100a -12.6008 107a -6.4000 1.64

22 singlet∆E (eV): 5.15Osc. strength : 7.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 105a -6.8170 3.19
95a -13.7473 107a -6.4000 3.04
96a -13.2574 103a -7.8553 1.63
97a -13.0656 105a -6.8170 1.33
100a -12.6008 105a -6.8170 27.3
100a -12.6008 106a -6.6292 54.67
100a -12.6008 107a -6.4000 3.73

23 singlet∆E (eV): 5.21Osc. strength : 4.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 103a -7.8553 13.08
96a -13.2574 103a -7.8553 6.85
96a -13.2574 104a -7.6243 60.57
97a -13.0656 103a -7.8553 2.49
97a -13.0656 104a -7.6243 5.29
99a -12.7854 105a -6.8170 1.64
100a -12.6008 106a -6.6292 1.01

24 singlet∆E (eV): 5.24Osc. strength : 2.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 103a -7.8553 60.56
96a -13.2574 103a -7.8553 3.62
96a -13.2574 104a -7.6243 4.77
97a -13.0656 103a -7.8553 1.09
97a -13.0656 104a -7.6243 19.94
99a -12.7854 105a -6.8170 3.5
100a -12.6008 106a -6.6292 1.01

25 singlet∆E (eV): 5.33Osc. strength : 2.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 103a -7.8553 20.19
96a -13.2574 103a -7.8553 22.29
96a -13.2574 104a -7.6243 3.48
97a -13.0656 104a -7.6243 13.67
98a -12.9135 105a -6.8170 3.5
99a -12.7854 105a -6.8170 17.89
99a -12.7854 106a -6.6292 1.09
100a -12.6008 107a -6.4000 7.38

26 singlet∆E (eV): 5.39Osc. strength : 1.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 103a -7.8553 1.16
96a -13.2574 103a -7.8553 4.97
97a -13.0656 104a -7.6243 11.15
98a -12.9135 105a -6.8170 1.16
99a -12.7854 105a -6.8170 65.6
99a -12.7854 106a -6.6292 4.84
99a -12.7854 107a -6.4000 1.84
100a -12.6008 107a -6.4000 3.79

27 singlet∆E (eV): 5.48Osc. strength : 7.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 101a -8.4810 12.8
97a -13.0656 105a -6.8170 74.16
97a -13.0656 106a -6.6292 4.44
97a -13.0656 107a -6.4000 1.47
100a -12.6008 107a -6.4000 2.3

28 singlet∆E (eV): 5.49Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 101a -8.4810 80.84
94a -14.7528 102a -8.1879 1.75
95a -13.7473 104a -7.6243 1.18
97a -13.0656 105a -6.8170 11.24

29 singlet∆E (eV): 5.50Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 101a -8.4810 1.46
95a -13.7473 104a -7.6243 90.22
95a -13.7473 105a -6.8170 1.21
100a -12.6008 106a -6.6292 1.45
100a -12.6008 107a -6.4000 3.51

30 singlet∆E (eV): 5.52Osc. strength : 5.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 103a -7.8553 1.56
98a -12.9135 105a -6.8170 85
98a -12.9135 107a -6.4000 1.72
98a -12.9135 108a -6.0141 2.53
100a -12.6008 107a -6.4000 4.08

31 singlet∆E (eV): 5.63Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 101a -8.4810 1.95
95a -13.7473 103a -7.8553 1.12
95a -13.7473 104a -7.6243 3.84
95a -13.7473 105a -6.8170 1.11
95a -13.7473 106a -6.6292 4.21
96a -13.2574 103a -7.8553 2.01
96a -13.2574 105a -6.8170 19.41
97a -13.0656 104a -7.6243 1.95
97a -13.0656 106a -6.6292 2.31
98a -12.9135 105a -6.8170 1.06

32 singlet∆E (eV): 5.65Osc. strength : 1.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.7854 105a -6.8170 7.56
99a -12.7854 106a -6.6292 90.46

33 singlet∆E (eV): 5.70Osc. strength : 1.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 101a -8.4810 1.57
95a -13.7473 106a -6.6292 1.59
96a -13.2574 103a -7.8553 1.73
96a -13.2574 105a -6.8170 66.25
96a -13.2574 106a -6.6292 4.3
97a -13.0656 105a -6.8170 1.19
100a -12.6008 107a -6.4000 5.69
100a -12.6008 108a -6.0141 6.15

34 singlet∆E (eV): 5.76Osc. strength : 4.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 105a -6.8170 2.16
97a -13.0656 105a -6.8170 4.61
97a -13.0656 106a -6.6292 68.02
98a -12.9135 106a -6.6292 17.42
100a -12.6008 106a -6.6292 1.1

35 singlet∆E (eV): 5.77Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -13.0656 105a -6.8170 1.11
97a -13.0656 106a -6.6292 16.74
98a -12.9135 105a -6.8170 1.65
98a -12.9135 106a -6.6292 73.97
98a -12.9135 107a -6.4000 1.68
98a -12.9135 108a -6.0141 1.98

36 singlet∆E (eV): 5.81Osc. strength : 1.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 102a -8.1879 1.37
99a -12.7854 105a -6.8170 2.36
99a -12.7854 106a -6.6292 1.92
99a -12.7854 107a -6.4000 86.79
99a -12.7854 109a -5.7392 4.01
99a -12.7854 110a -5.5134 1.45

37 singlet∆E (eV): 5.87Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 101a -8.4810 44.63
93a -15.0413 102a -8.1879 13.63
94a -14.7528 102a -8.1879 21.29
94a -14.7528 104a -7.6243 1.12
96a -13.2574 106a -6.6292 3.78
97a -13.0656 107a -6.4000 2.15
98a -12.9135 108a -6.0141 1.06

38 singlet∆E (eV): 5.89Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 106a -6.6292 1.28
96a -13.2574 106a -6.6292 4.4
97a -13.0656 107a -6.4000 9.73
100a -12.6008 107a -6.4000 4.44
100a -12.6008 108a -6.0141 70.02

39 singlet∆E (eV): 5.92Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 102a -8.1879 2.45
97a -13.0656 107a -6.4000 3.82
98a -12.9135 105a -6.8170 2.53
98a -12.9135 106a -6.6292 3.96
98a -12.9135 107a -6.4000 73.36
98a -12.9135 108a -6.0141 9.06

40 singlet∆E (eV): 5.95Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 101a -8.4810 3.43
93a -15.0413 102a -8.1879 5.53
95a -13.7473 106a -6.6292 1.33
96a -13.2574 106a -6.6292 2.21
97a -13.0656 105a -6.8170 1.24
97a -13.0656 107a -6.4000 65.94
98a -12.9135 107a -6.4000 2.97
100a -12.6008 108a -6.0141 8.92

41 singlet∆E (eV): 5.98Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 102a -8.1879 2.79
94a -14.7528 102a -8.1879 2.35
95a -13.7473 106a -6.6292 1.79
96a -13.2574 105a -6.8170 4.93
96a -13.2574 106a -6.6292 66.7
96a -13.2574 107a -6.4000 4.52
98a -12.9135 107a -6.4000 2.05
98a -12.9135 108a -6.0141 1.32
100a -12.6008 108a -6.0141 2.77
100a -12.6008 109a -5.7392 3.44

42 singlet∆E (eV): 6.01Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 104a -7.6243 3.44
91a -15.8254 104a -7.6243 1.73
93a -15.0413 101a -8.4810 9.67
93a -15.0413 102a -8.1879 11.93
94a -14.7528 102a -8.1879 46.78
94a -14.7528 104a -7.6243 2.97
97a -13.0656 107a -6.4000 7.15

43 singlet∆E (eV): 6.05Osc. strength : 9.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 102a -8.1879 10.87
96a -13.2574 107a -6.4000 3.99
98a -12.9135 107a -6.4000 12.21
98a -12.9135 108a -6.0141 55.89
98a -12.9135 111a -5.3231 4.42
98a -12.9135 112a -5.1936 1.13
98a -12.9135 113a -4.8714 1.05

44 singlet∆E (eV): 6.10Osc. strength : 1.31E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 103a -7.8553 3.5
93a -15.0413 101a -8.4810 17.58
93a -15.0413 102a -8.1879 45.55
94a -14.7528 103a -7.8553 1.27
96a -13.2574 106a -6.6292 3.06
98a -12.9135 108a -6.0141 8.49
100a -12.6008 109a -5.7392 8.33
100a -12.6008 110a -5.5134 1.15

45 singlet∆E (eV): 6.11Osc. strength : 2.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 102a -8.1879 1.96
93a -15.0413 103a -7.8553 1.12
94a -14.7528 103a -7.8553 1.87
96a -13.2574 106a -6.6292 9.49
96a -13.2574 107a -6.4000 44.49
96a -13.2574 108a -6.0141 2.54
97a -13.0656 108a -6.0141 2.13
98a -12.9135 108a -6.0141 4.42
100a -12.6008 109a -5.7392 20.09
100a -12.6008 110a -5.5134 1.31

46 singlet∆E (eV): 6.16Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 103a -7.8553 25.12
94a -14.7528 104a -7.6243 3.72
96a -13.2574 107a -6.4000 2.2
99a -12.7854 107a -6.4000 4.48
99a -12.7854 108a -6.0141 12.7
99a -12.7854 109a -5.7392 34.62
99a -12.7854 110a -5.5134 5.76
99a -12.7854 111a -5.3231 3.09
99a -12.7854 114a -4.8059 1.17

47 singlet∆E (eV): 6.17Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 101a -8.4810 3.58
93a -15.0413 102a -8.1879 2.82
95a -13.7473 105a -6.8170 12.53
96a -13.2574 107a -6.4000 25.35
96a -13.2574 108a -6.0141 1.52
99a -12.7854 109a -5.7392 2.26
100a -12.6008 108a -6.0141 1
100a -12.6008 109a -5.7392 36.56
100a -12.6008 110a -5.5134 4.06

48 singlet∆E (eV): 6.21Osc. strength : 4.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 102a -8.1879 2.17
94a -14.7528 103a -7.8553 60.04
95a -13.7473 105a -6.8170 1.98
97a -13.0656 109a -5.7392 1.36
99a -12.7854 107a -6.4000 1.51
99a -12.7854 108a -6.0141 2.82
99a -12.7854 109a -5.7392 15.51
99a -12.7854 110a -5.5134 5.88
100a -12.6008 109a -5.7392 1.19

49 singlet∆E (eV): 6.23Osc. strength : 1.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 105a -6.8170 46.68
95a -13.7473 106a -6.6292 7.51
95a -13.7473 107a -6.4000 6.81
96a -13.2574 108a -6.0141 12.92
97a -13.0656 108a -6.0141 5.37
100a -12.6008 106a -6.6292 1.53
100a -12.6008 109a -5.7392 10.97

50 singlet∆E (eV): 6.29Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 105a -6.8170 8.83
95a -13.7473 106a -6.6292 4.29
95a -13.7473 107a -6.4000 2.15
96a -13.2574 107a -6.4000 10.25
96a -13.2574 108a -6.0141 39.01
96a -13.2574 111a -5.3231 2.65
97a -13.0656 108a -6.0141 19.92
100a -12.6008 111a -5.3231 2.14

51 singlet∆E (eV): 6.31Osc. strength : 9.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 105a -6.8170 1.26
95a -13.7473 107a -6.4000 1.48
97a -13.0656 107a -6.4000 1.27
97a -13.0656 109a -5.7392 4.68
97a -13.0656 110a -5.5134 1.55
99a -12.7854 108a -6.0141 32.67
99a -12.7854 109a -5.7392 4.67
99a -12.7854 110a -5.5134 2.55
100a -12.6008 109a -5.7392 1.56
100a -12.6008 110a -5.5134 41.35

52 singlet∆E (eV): 6.32Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 103a -7.8553 2.4
94a -14.7528 104a -7.6243 1.95
97a -13.0656 107a -6.4000 1.09
97a -13.0656 109a -5.7392 2.59
99a -12.7854 108a -6.0141 43.8
99a -12.7854 109a -5.7392 9.41
99a -12.7854 110a -5.5134 2.36
100a -12.6008 109a -5.7392 2.05
100a -12.6008 110a -5.5134 28.48

53 singlet∆E (eV): 6.41Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 103a -7.8553 7
94a -14.7528 103a -7.8553 1.49
94a -14.7528 104a -7.6243 14.82
96a -13.2574 108a -6.0141 2.54
96a -13.2574 109a -5.7392 1.41
97a -13.0656 108a -6.0141 11.32
97a -13.0656 109a -5.7392 26.04
97a -13.0656 110a -5.5134 1.8
97a -13.0656 111a -5.3231 2.52
99a -12.7854 110a -5.5134 1.09

54 singlet∆E (eV): 6.42Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 101a -8.4810 1.06
92a -15.6219 101a -8.4810 4.81
93a -15.0413 103a -7.8553 18.35
93a -15.0413 104a -7.6243 1.17
94a -14.7528 102a -8.1879 2.44
94a -14.7528 104a -7.6243 26.52
96a -13.2574 109a -5.7392 1.05
97a -13.0656 108a -6.0141 7.02
97a -13.0656 109a -5.7392 12.16
97a -13.0656 110a -5.5134 1.21

55 singlet∆E (eV): 6.44Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.6219 101a -8.4810 87.35
94a -14.7528 104a -7.6243 4.91
99a -12.7854 110a -5.5134 2.4

56 singlet∆E (eV): 6.45Osc. strength : 5.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 101a -8.4810 1.75
92a -15.6219 101a -8.4810 5.49
93a -15.0413 103a -7.8553 54.23
94a -14.7528 103a -7.8553 1.1
94a -14.7528 104a -7.6243 19.97
99a -12.7854 110a -5.5134 4.96

57 singlet∆E (eV): 6.48Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 104a -7.6243 13.74
97a -13.0656 108a -6.0141 1.53
99a -12.7854 109a -5.7392 19.73
99a -12.7854 110a -5.5134 53
99a -12.7854 114a -4.8059 1.26
99a -12.7854 116a -4.6817 1.63

58 singlet∆E (eV): 6.51Osc. strength : 4.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 108a -6.0141 18.93
96a -13.2574 109a -5.7392 1.3
97a -13.0656 108a -6.0141 41.61
97a -13.0656 109a -5.7392 21.9
97a -13.0656 110a -5.5134 4.23
97a -13.0656 111a -5.3231 2.22
100a -12.6008 110a -5.5134 1.2

59 singlet∆E (eV): 6.55Osc. strength : 7.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 101a -8.4810 1.15
91a -15.8254 101a -8.4810 92.16
93a -15.0413 103a -7.8553 2.44

60 singlet∆E (eV): 6.56Osc. strength : 2.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 108a -6.0141 5.9
97a -13.0656 108a -6.0141 1.91
97a -13.0656 109a -5.7392 2.63
100a -12.6008 109a -5.7392 4.51
100a -12.6008 111a -5.3231 70.28
100a -12.6008 112a -5.1936 5.72
100a -12.6008 114a -4.8059 1.28

61 singlet∆E (eV): 6.65Osc. strength : 5.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 110a -5.5134 1.26
97a -13.0656 109a -5.7392 1.01
97a -13.0656 110a -5.5134 23.73
100a -12.6008 112a -5.1936 55.77
100a -12.6008 113a -4.8714 1.29
100a -12.6008 116a -4.6817 3.15
100a -12.6008 118a -4.5276 2.12

62 singlet∆E (eV): 6.65Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 101a -8.4810 1.16
95a -13.7473 107a -6.4000 1.27
96a -13.2574 110a -5.5134 1.2
97a -13.0656 109a -5.7392 11.89
97a -13.0656 110a -5.5134 42.62
98a -12.9135 109a -5.7392 2.82
100a -12.6008 111a -5.3231 2.38
100a -12.6008 112a -5.1936 25.85

63 singlet∆E (eV): 6.67Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 103a -7.8553 1.07
93a -15.0413 104a -7.6243 1.3
97a -13.0656 109a -5.7392 1.04
97a -13.0656 110a -5.5134 2.5
98a -12.9135 109a -5.7392 67.27
98a -12.9135 110a -5.5134 4.34
98a -12.9135 111a -5.3231 2.95
98a -12.9135 112a -5.1936 12.56

64 singlet∆E (eV): 6.69Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 1.09
93a -15.0413 103a -7.8553 1.43
93a -15.0413 104a -7.6243 12.58
95a -13.7473 105a -6.8170 2.66
95a -13.7473 107a -6.4000 45.95
95a -13.7473 108a -6.0141 12.57
95a -13.7473 111a -5.3231 1.4
97a -13.0656 110a -5.5134 1.05
100a -12.6008 106a -6.6292 4.46
100a -12.6008 115a -4.7299 1.18

65 singlet∆E (eV): 6.71Osc. strength : 4.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.6219 102a -8.1879 4.07
93a -15.0413 103a -7.8553 1.09
93a -15.0413 104a -7.6243 73.62
95a -13.7473 107a -6.4000 7.92
95a -13.7473 108a -6.0141 2.15
98a -12.9135 109a -5.7392 1.47

66 singlet∆E (eV): 6.73Osc. strength : 4.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.6219 102a -8.1879 93.53
93a -15.0413 104a -7.6243 4.22

67 singlet∆E (eV): 6.77Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.7854 108a -6.0141 2.21
99a -12.7854 109a -5.7392 1.25
99a -12.7854 110a -5.5134 1.21
99a -12.7854 111a -5.3231 80.72
99a -12.7854 112a -5.1936 1.73
99a -12.7854 113a -4.8714 2.69
99a -12.7854 116a -4.6817 3.87
99a -12.7854 117a -4.5862 1.13

68 singlet∆E (eV): 6.81Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 2.17
90a -16.0628 101a -8.4810 89.84
91a -15.8254 101a -8.4810 1.39

69 singlet∆E (eV): 6.83Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9135 108a -6.0141 4.82
98a -12.9135 109a -5.7392 21.29
98a -12.9135 110a -5.5134 23.86
98a -12.9135 111a -5.3231 21.45
98a -12.9135 112a -5.1936 15.96
98a -12.9135 113a -4.8714 5.29
98a -12.9135 115a -4.7299 3.17
98a -12.9135 118a -4.5276 1.22

70 singlet∆E (eV): 6.85Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 108a -6.0141 1.93
96a -13.2574 109a -5.7392 30.89
96a -13.2574 110a -5.5134 3.21
96a -13.2574 111a -5.3231 2.34
96a -13.2574 112a -5.1936 5.25
97a -13.0656 111a -5.3231 8.73
97a -13.0656 112a -5.1936 1.5
100a -12.6008 111a -5.3231 1.23
100a -12.6008 113a -4.8714 19.82
100a -12.6008 114a -4.8059 3.68

71 singlet∆E (eV): 6.88Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 102a -8.1879 1.34
91a -15.8254 102a -8.1879 60.31
94a -14.7528 105a -6.8170 2.48
96a -13.2574 109a -5.7392 3.47
97a -13.0656 111a -5.3231 2.33
98a -12.9135 110a -5.5134 11.69
98a -12.9135 111a -5.3231 7.61

72 singlet∆E (eV): 6.88Osc. strength : 7.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 102a -8.1879 12.23
96a -13.2574 109a -5.7392 1.33
98a -12.9135 108a -6.0141 1.73
98a -12.9135 110a -5.5134 52.5
98a -12.9135 111a -5.3231 8.14
98a -12.9135 112a -5.1936 13.16
98a -12.9135 113a -4.8714 1.62
98a -12.9135 114a -4.8059 1.12
98a -12.9135 115a -4.7299 1.22

73 singlet∆E (eV): 6.88Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 102a -8.1879 3.57
98a -12.9135 109a -5.7392 2.55
98a -12.9135 111a -5.3231 35.79
98a -12.9135 112a -5.1936 46.76
98a -12.9135 114a -4.8059 1.01
98a -12.9135 115a -4.7299 3.69
98a -12.9135 116a -4.6817 1.41

74 singlet∆E (eV): 6.91Osc. strength : 2.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 102a -8.1879 1.16
91a -15.8254 102a -8.1879 6.65
95a -13.7473 106a -6.6292 3
95a -13.7473 108a -6.0141 1.73
96a -13.2574 107a -6.4000 1.01
96a -13.2574 109a -5.7392 31.7
96a -13.2574 110a -5.5134 2.29
96a -13.2574 112a -5.1936 1.18
97a -13.0656 109a -5.7392 1.55
100a -12.6008 111a -5.3231 1.44

75 singlet∆E (eV): 6.93Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 105a -6.8170 47.39
94a -14.7528 106a -6.6292 3.75
95a -13.7473 108a -6.0141 1.31
96a -13.2574 109a -5.7392 1.1
96a -13.2574 111a -5.3231 1.79
96a -13.2574 112a -5.1936 1.12
97a -13.0656 108a -6.0141 1.26
97a -13.0656 109a -5.7392 1.46
97a -13.0656 111a -5.3231 21.1
97a -13.0656 112a -5.1936 1.22

76 singlet∆E (eV): 6.94Osc. strength : 9.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 102a -8.1879 4.02
91a -15.8254 102a -8.1879 5.99
94a -14.7528 105a -6.8170 32.26
94a -14.7528 106a -6.6292 2.43
95a -13.7473 106a -6.6292 1.88
95a -13.7473 108a -6.0141 1.94
97a -13.0656 108a -6.0141 1.87
97a -13.0656 111a -5.3231 28.43
97a -13.0656 112a -5.1936 1.46
97a -13.0656 113a -4.8714 1.98

77 singlet∆E (eV): 7.00Osc. strength : 9.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 36.48
89a -16.2601 103a -7.8553 1.85
95a -13.7473 108a -6.0141 6.39
96a -13.2574 110a -5.5134 5.05
96a -13.2574 111a -5.3231 9.8
96a -13.2574 112a -5.1936 3.68
96a -13.2574 115a -4.7299 2.7
97a -13.0656 112a -5.1936 1.15
100a -12.6008 113a -4.8714 1.28
100a -12.6008 114a -4.8059 4.38

78 singlet∆E (eV): 7.02Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 102a -8.1879 3.34
94a -14.7528 105a -6.8170 1.4
95a -13.7473 106a -6.6292 2.22
95a -13.7473 108a -6.0141 2.76
96a -13.2574 108a -6.0141 1.27
96a -13.2574 109a -5.7392 4.95
96a -13.2574 110a -5.5134 5.9
96a -13.2574 111a -5.3231 1.29
97a -13.0656 111a -5.3231 8.74
100a -12.6008 113a -4.8714 7.39

79 singlet∆E (eV): 7.04Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 102a -8.1879 1.35
99a -12.7854 109a -5.7392 3.01
99a -12.7854 112a -5.1936 53.51
99a -12.7854 113a -4.8714 24.37
99a -12.7854 116a -4.6817 2.19
99a -12.7854 117a -4.5862 4.89
99a -12.7854 118a -4.5276 5.56

80 singlet∆E (eV): 7.04Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 9.28
95a -13.7473 108a -6.0141 1.23
96a -13.2574 109a -5.7392 2.93
96a -13.2574 110a -5.5134 17.1
96a -13.2574 111a -5.3231 6.87
97a -13.0656 111a -5.3231 1.61
100a -12.6008 112a -5.1936 1.21
100a -12.6008 113a -4.8714 7.46
100a -12.6008 115a -4.7299 6.69
100a -12.6008 116a -4.6817 27.69

81 singlet∆E (eV): 7.06Osc. strength : 6.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 5.26
95a -13.7473 106a -6.6292 1.65
95a -13.7473 108a -6.0141 8.96
95a -13.7473 109a -5.7392 1.27
96a -13.2574 108a -6.0141 1.16
96a -13.2574 109a -5.7392 9.66
96a -13.2574 110a -5.5134 4.94
96a -13.2574 112a -5.1936 19.84
96a -13.2574 113a -4.8714 2.54
97a -13.0656 112a -5.1936 12.11

82 singlet∆E (eV): 7.08Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 3.46
90a -16.0628 102a -8.1879 7.49
95a -13.7473 107a -6.4000 1.79
95a -13.7473 108a -6.0141 10.84
96a -13.2574 108a -6.0141 1.78
96a -13.2574 109a -5.7392 1.44
96a -13.2574 110a -5.5134 1.42
96a -13.2574 111a -5.3231 20.21
96a -13.2574 112a -5.1936 2.2
96a -13.2574 113a -4.8714 2.77

83 singlet∆E (eV): 7.09Osc. strength : 2.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 102a -8.1879 6.21
95a -13.7473 106a -6.6292 15.83
95a -13.7473 108a -6.0141 2.29
95a -13.7473 110a -5.5134 1.58
96a -13.2574 110a -5.5134 22.57
96a -13.2574 111a -5.3231 5.95
97a -13.0656 110a -5.5134 3.36
97a -13.0656 111a -5.3231 1.54
100a -12.6008 107a -6.4000 1.56
100a -12.6008 114a -4.8059 1.49

84 singlet∆E (eV): 7.12Osc. strength : 5.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 3.74
90a -16.0628 102a -8.1879 16.82
92a -15.6219 103a -7.8553 1.69
95a -13.7473 107a -6.4000 2.98
95a -13.7473 108a -6.0141 15.58
96a -13.2574 110a -5.5134 13.63
97a -13.0656 112a -5.1936 1.8
97a -13.0656 113a -4.8714 3.44
99a -12.7854 112a -5.1936 2.52
100a -12.6008 112a -5.1936 1.31

85 singlet∆E (eV): 7.13Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 4.08
90a -16.0628 102a -8.1879 2.84
92a -15.6219 103a -7.8553 16.24
92a -15.6219 106a -6.6292 2.15
95a -13.7473 106a -6.6292 3.05
95a -13.7473 107a -6.4000 1.38
95a -13.7473 108a -6.0141 7.11
96a -13.2574 110a -5.5134 4.62
96a -13.2574 111a -5.3231 8.5
96a -13.2574 112a -5.1936 7.54

86 singlet∆E (eV): 7.14Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 3.63
90a -16.0628 102a -8.1879 2.02
92a -15.6219 103a -7.8553 9.27
95a -13.7473 106a -6.6292 2.59
96a -13.2574 110a -5.5134 2.78
96a -13.2574 111a -5.3231 2.19
96a -13.2574 112a -5.1936 5.81
97a -13.0656 112a -5.1936 2.9
99a -12.7854 110a -5.5134 1.55
99a -12.7854 111a -5.3231 1.41

87 singlet∆E (eV): 7.15Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 102a -8.1879 1.59
92a -15.6219 103a -7.8553 51.44
92a -15.6219 104a -7.6243 1.22
92a -15.6219 106a -6.6292 4.7
95a -13.7473 108a -6.0141 3.04
96a -13.2574 112a -5.1936 2.28
99a -12.7854 112a -5.1936 3.89
99a -12.7854 113a -4.8714 2.98
99a -12.7854 114a -4.8059 8.23
99a -12.7854 115a -4.7299 1.21

88 singlet∆E (eV): 7.15Osc. strength : 6.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 2.07
90a -16.0628 102a -8.1879 22.12
90a -16.0628 104a -7.6243 1.04
91a -15.8254 103a -7.8553 4.5
92a -15.6219 103a -7.8553 6.4
95a -13.7473 106a -6.6292 2.09
95a -13.7473 108a -6.0141 8.31
96a -13.2574 110a -5.5134 1.9
96a -13.2574 112a -5.1936 8.8
97a -13.0656 112a -5.1936 1.12

89 singlet∆E (eV): 7.19Osc. strength : 7.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 102a -8.1879 2.61
95a -13.7473 106a -6.6292 2.32
95a -13.7473 108a -6.0141 7.41
95a -13.7473 109a -5.7392 9.12
95a -13.7473 110a -5.5134 1.28
96a -13.2574 111a -5.3231 3.81
100a -12.6008 114a -4.8059 1.75
100a -12.6008 115a -4.7299 2.56
100a -12.6008 116a -4.6817 14.11
100a -12.6008 117a -4.5862 6.85

90 singlet∆E (eV): 7.23Osc. strength : 6.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 4.07
91a -15.8254 103a -7.8553 7.47
93a -15.0413 105a -6.8170 11.7
94a -14.7528 106a -6.6292 2.66
95a -13.7473 106a -6.6292 3.37
95a -13.7473 109a -5.7392 23.91
95a -13.7473 110a -5.5134 5.17
96a -13.2574 111a -5.3231 1.26
99a -12.7854 112a -5.1936 2.07
99a -12.7854 113a -4.8714 1.48

91 singlet∆E (eV): 7.25Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 1.61
90a -16.0628 103a -7.8553 2.11
91a -15.8254 104a -7.6243 2.19
92a -15.6219 104a -7.6243 1.32
93a -15.0413 105a -6.8170 37.83
94a -14.7528 106a -6.6292 16.05
95a -13.7473 109a -5.7392 18.61
95a -13.7473 110a -5.5134 1.54
100a -12.6008 115a -4.7299 1.19
100a -12.6008 117a -4.5862 1.52

92 singlet∆E (eV): 7.25Osc. strength : 7.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 1.22
91a -15.8254 103a -7.8553 1.37
93a -15.0413 105a -6.8170 3.51
94a -14.7528 106a -6.6292 2.95
95a -13.7473 109a -5.7392 10.08
99a -12.7854 110a -5.5134 1.37
99a -12.7854 112a -5.1936 12.78
99a -12.7854 113a -4.8714 19.83
99a -12.7854 114a -4.8059 7.73
99a -12.7854 115a -4.7299 4.7

93 singlet∆E (eV): 7.26Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 16.95
90a -16.0628 102a -8.1879 4.87
90a -16.0628 103a -7.8553 2.16
91a -15.8254 103a -7.8553 5.44
91a -15.8254 104a -7.6243 2.38
92a -15.6219 103a -7.8553 1.08
94a -14.7528 105a -6.8170 2.66
94a -14.7528 106a -6.6292 26
96a -13.2574 112a -5.1936 3.47
97a -13.0656 112a -5.1936 7.89

94 singlet∆E (eV): 7.27Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 1.96
93a -15.0413 105a -6.8170 12.74
94a -14.7528 105a -6.8170 1
94a -14.7528 106a -6.6292 8.22
95a -13.7473 109a -5.7392 2.44
98a -12.9135 110a -5.5134 1.98
98a -12.9135 113a -4.8714 7.9
98a -12.9135 114a -4.8059 2.96
98a -12.9135 115a -4.7299 32.35
98a -12.9135 116a -4.6817 3.72

95 singlet∆E (eV): 7.27Osc. strength : 5.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 7.32
90a -16.0628 102a -8.1879 1.31
93a -15.0413 105a -6.8170 19.31
94a -14.7528 105a -6.8170 1.94
94a -14.7528 106a -6.6292 18.89
95a -13.7473 106a -6.6292 1.84
98a -12.9135 113a -4.8714 3.94
98a -12.9135 114a -4.8059 1.4
98a -12.9135 115a -4.7299 16.02
98a -12.9135 116a -4.6817 1.86

96 singlet∆E (eV): 7.28Osc. strength : 3.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 103a -7.8553 26.14
93a -15.0413 105a -6.8170 1.66
94a -14.7528 106a -6.6292 3.72
97a -13.0656 110a -5.5134 1.52
97a -13.0656 111a -5.3231 1.64
97a -13.0656 113a -4.8714 3.16
97a -13.0656 114a -4.8059 11.78
97a -13.0656 115a -4.7299 3.09
97a -13.0656 116a -4.6817 1.04
97a -13.0656 117a -4.5862 4.36

97 singlet∆E (eV): 7.30Osc. strength : 2.90E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 102a -8.1879 1.52
92a -15.6219 104a -7.6243 1.08
94a -14.7528 106a -6.6292 6.75
95a -13.7473 105a -6.8170 1.23
95a -13.7473 106a -6.6292 10.63
95a -13.7473 109a -5.7392 11.9
96a -13.2574 111a -5.3231 1.69
96a -13.2574 112a -5.1936 3.02
97a -13.0656 112a -5.1936 21.24
97a -13.0656 113a -4.8714 4.74

98 singlet∆E (eV): 7.31Osc. strength : 5.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 16.42
90a -16.0628 102a -8.1879 1
91a -15.8254 103a -7.8553 31.31
96a -13.2574 112a -5.1936 3.07
97a -13.0656 111a -5.3231 1.36
97a -13.0656 112a -5.1936 5.74
97a -13.0656 114a -4.8059 10.75
97a -13.0656 115a -4.7299 1.63
97a -13.0656 117a -4.5862 3.69
99a -12.7854 114a -4.8059 2.05

99 singlet∆E (eV): 7.33Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 29.95
90a -16.0628 102a -8.1879 1.89
92a -15.6219 104a -7.6243 3.91
95a -13.7473 106a -6.6292 2.75
95a -13.7473 109a -5.7392 2.17
95a -13.7473 110a -5.5134 2.59
96a -13.2574 112a -5.1936 13.9
97a -13.0656 112a -5.1936 19.37
97a -13.0656 114a -4.8059 2.77
100a -12.6008 113a -4.8714 1.24

100 singlet∆E (eV): 7.35Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 1.11
89a -16.2601 102a -8.1879 5.4
89a -16.2601 103a -7.8553 1.62
90a -16.0628 103a -7.8553 4.91
91a -15.8254 103a -7.8553 4.16
91a -15.8254 104a -7.6243 2.88
92a -15.6219 103a -7.8553 3.12
92a -15.6219 104a -7.6243 52.56
92a -15.6219 106a -6.6292 7.11
92a -15.6219 107a -6.4000 3.26

101 singlet∆E (eV): 7.36Osc. strength : 7.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 1.24
89a -16.2601 102a -8.1879 2.43
89a -16.2601 103a -7.8553 5.81
89a -16.2601 104a -7.6243 1.45
90a -16.0628 103a -7.8553 19.07
90a -16.0628 104a -7.6243 2.68
91a -15.8254 103a -7.8553 5.17
91a -15.8254 104a -7.6243 10.12
92a -15.6219 103a -7.8553 1.33
92a -15.6219 104a -7.6243 14.89

102 singlet∆E (eV): 7.38Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 2.08
89a -16.2601 103a -7.8553 1.08
90a -16.0628 103a -7.8553 2.37
99a -12.7854 111a -5.3231 1.85
99a -12.7854 113a -4.8714 10.24
99a -12.7854 114a -4.8059 28.59
99a -12.7854 115a -4.7299 2.28
99a -12.7854 116a -4.6817 35.07
99a -12.7854 117a -4.5862 2.39
99a -12.7854 120a -4.2165 1.74

103 singlet∆E (eV): 7.39Osc. strength : 9.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1728 101a -8.4810 4.18
88a -16.6344 101a -8.4810 88.92

104 singlet∆E (eV): 7.41Osc. strength : 5.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 103a -7.8553 1.21
92a -15.6219 103a -7.8553 1.46
92a -15.6219 105a -6.8170 10.75
92a -15.6219 106a -6.6292 7.18
92a -15.6219 107a -6.4000 2.43
93a -15.0413 106a -6.6292 3.14
94a -14.7528 107a -6.4000 5.56
95a -13.7473 110a -5.5134 5.32
96a -13.2574 111a -5.3231 1.75
97a -13.0656 111a -5.3231 1.53

105 singlet∆E (eV): 7.41Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.6219 103a -7.8553 2.77
92a -15.6219 104a -7.6243 1.24
92a -15.6219 105a -6.8170 23.61
92a -15.6219 106a -6.6292 15.4
92a -15.6219 107a -6.4000 5.27
93a -15.0413 106a -6.6292 5.88
94a -14.7528 107a -6.4000 2.16
97a -13.0656 113a -4.8714 3.53
97a -13.0656 114a -4.8059 2.93
98a -12.9135 111a -5.3231 1.29

106 singlet∆E (eV): 7.41Osc. strength : 3.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 103a -7.8553 1.17
91a -15.8254 104a -7.6243 1.94
92a -15.6219 105a -6.8170 1.04
95a -13.7473 110a -5.5134 1.63
97a -13.0656 113a -4.8714 1.9
97a -13.0656 114a -4.8059 1.46
98a -12.9135 111a -5.3231 8.18
98a -12.9135 112a -5.1936 1.38
98a -12.9135 113a -4.8714 35.46
98a -12.9135 114a -4.8059 1.2

107 singlet∆E (eV): 7.43Osc. strength : 3.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 103a -7.8553 1.07
94a -14.7528 107a -6.4000 1.52
99a -12.7854 111a -5.3231 4.83
99a -12.7854 112a -5.1936 1.84
99a -12.7854 113a -4.8714 8.58
99a -12.7854 114a -4.8059 8.94
99a -12.7854 116a -4.6817 9.35
99a -12.7854 117a -4.5862 46.05
99a -12.7854 118a -4.5276 5.31
99a -12.7854 120a -4.2165 3.09

108 singlet∆E (eV): 7.45Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 102a -8.1879 1.22
94a -14.7528 107a -6.4000 45.35
95a -13.7473 106a -6.6292 1.02
95a -13.7473 109a -5.7392 1.52
95a -13.7473 110a -5.5134 31.75
95a -13.7473 116a -4.6817 1.27

109 singlet∆E (eV): 7.46Osc. strength : 8.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.6219 105a -6.8170 3.59
92a -15.6219 106a -6.6292 1.78
92a -15.6219 107a -6.4000 1.06
93a -15.0413 106a -6.6292 1.1
94a -14.7528 107a -6.4000 30.79
95a -13.7473 106a -6.6292 1.9
95a -13.7473 109a -5.7392 1.35
95a -13.7473 110a -5.5134 30.5
95a -13.7473 111a -5.3231 1.75
95a -13.7473 116a -4.6817 1.19

110 singlet∆E (eV): 7.47Osc. strength : 6.95E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 107a -6.4000 3.15
96a -13.2574 111a -5.3231 3.54
96a -13.2574 112a -5.1936 4.96
96a -13.2574 118a -4.5276 2.73
97a -13.0656 113a -4.8714 7.62
97a -13.0656 114a -4.8059 5.98
100a -12.6008 112a -5.1936 1.05
100a -12.6008 113a -4.8714 1.42
100a -12.6008 117a -4.5862 11.24
100a -12.6008 118a -4.5276 17.42

111 singlet∆E (eV): 7.50Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 113a -4.8714 1.62
97a -13.0656 111a -5.3231 1.16
97a -13.0656 112a -5.1936 2.45
97a -13.0656 113a -4.8714 18.41
97a -13.0656 114a -4.8059 4.71
97a -13.0656 116a -4.6817 1.71
97a -13.0656 117a -4.5862 6.79
98a -12.9135 110a -5.5134 1.21
98a -12.9135 114a -4.8059 37.29
98a -12.9135 115a -4.7299 3.71

112 singlet∆E (eV): 7.50Osc. strength : 7.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -13.0656 112a -5.1936 1.67
97a -13.0656 113a -4.8714 14.65
97a -13.0656 114a -4.8059 2.97
97a -13.0656 116a -4.6817 2.04
97a -13.0656 117a -4.5862 7.39
98a -12.9135 110a -5.5134 1.41
98a -12.9135 114a -4.8059 42.14
98a -12.9135 115a -4.7299 5.59
100a -12.6008 118a -4.5276 3.84
100a -12.6008 119a -4.3082 3.81

113 singlet∆E (eV): 7.52Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 104a -7.6243 2.27
99a -12.7854 110a -5.5134 1.05
99a -12.7854 111a -5.3231 1.97
99a -12.7854 114a -4.8059 1.87
99a -12.7854 115a -4.7299 74.65
99a -12.7854 116a -4.6817 9.26
99a -12.7854 117a -4.5862 2.6

114 singlet∆E (eV): 7.53Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 101a -8.4810 1.86
89a -16.2601 103a -7.8553 12.69
90a -16.0628 103a -7.8553 11.31
90a -16.0628 104a -7.6243 3.17
91a -15.8254 103a -7.8553 2.25
91a -15.8254 104a -7.6243 38.89
93a -15.0413 106a -6.6292 1.3
95a -13.7473 110a -5.5134 1.69
97a -13.0656 114a -4.8059 1.57
97a -13.0656 117a -4.5862 2.69

115 singlet∆E (eV): 7.56Osc. strength : 2.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 103a -7.8553 1.42
93a -15.0413 106a -6.6292 2.51
96a -13.2574 117a -4.5862 2.13
97a -13.0656 114a -4.8059 25.71
97a -13.0656 115a -4.7299 2.81
97a -13.0656 116a -4.6817 28.44
97a -13.0656 117a -4.5862 13.19
97a -13.0656 118a -4.5276 2.14
100a -12.6008 119a -4.3082 1.46
100a -12.6008 120a -4.2165 1.61

116 singlet∆E (eV): 7.57Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 103a -7.8553 4.87
90a -16.0628 103a -7.8553 16.56
91a -15.8254 104a -7.6243 4.17
92a -15.6219 104a -7.6243 2.12
92a -15.6219 105a -6.8170 7.12
92a -15.6219 107a -6.4000 3.55
93a -15.0413 105a -6.8170 1.81
93a -15.0413 106a -6.6292 48.45
97a -13.0656 114a -4.8059 1.37
97a -13.0656 116a -4.6817 2.22

117 singlet∆E (eV): 7.59Osc. strength : 6.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 103a -7.8553 25.46
90a -16.0628 103a -7.8553 19.08
91a -15.8254 104a -7.6243 4.29
92a -15.6219 105a -6.8170 1.63
92a -15.6219 106a -6.6292 1.35
93a -15.0413 101a -8.4810 1.01
93a -15.0413 106a -6.6292 20.94
93a -15.0413 107a -6.4000 4.31
96a -13.2574 115a -4.7299 1.04
98a -12.9135 116a -4.6817 2.05

118 singlet∆E (eV): 7.61Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 103a -7.8553 2.73
92a -15.6219 106a -6.6292 1.06
93a -15.0413 106a -6.6292 1.03
93a -15.0413 107a -6.4000 2.76
97a -13.0656 115a -4.7299 1.2
98a -12.9135 111a -5.3231 3.02
98a -12.9135 112a -5.1936 2.08
98a -12.9135 115a -4.7299 10.47
98a -12.9135 116a -4.6817 36.78
98a -12.9135 117a -4.5862 5.31

119 singlet∆E (eV): 7.63Osc. strength : 6.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.6219 104a -7.6243 2.71
92a -15.6219 106a -6.6292 5.22
92a -15.6219 107a -6.4000 2.38
93a -15.0413 107a -6.4000 3.42
95a -13.7473 109a -5.7392 1.86
95a -13.7473 110a -5.5134 1.02
95a -13.7473 111a -5.3231 20.51
95a -13.7473 112a -5.1936 2.39
96a -13.2574 111a -5.3231 5.54
96a -13.2574 113a -4.8714 18.55

120 singlet∆E (eV): 7.63Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 102a -8.1879 2.2
89a -16.2601 103a -7.8553 1.52
90a -16.0628 104a -7.6243 3.74
91a -15.8254 104a -7.6243 1.36
92a -15.6219 104a -7.6243 10.44
92a -15.6219 105a -6.8170 4.26
92a -15.6219 106a -6.6292 21.36
92a -15.6219 107a -6.4000 11.6
93a -15.0413 106a -6.6292 1.09
93a -15.0413 107a -6.4000 10.74

121 singlet∆E (eV): 7.65Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 103a -7.8553 1.94
93a -15.0413 107a -6.4000 1.24
95a -13.7473 109a -5.7392 1.44
95a -13.7473 111a -5.3231 25.93
95a -13.7473 112a -5.1936 8.42
95a -13.7473 114a -4.8059 1.53
96a -13.2574 114a -4.8059 3.5
96a -13.2574 115a -4.7299 2.58
96a -13.2574 118a -4.5276 2.64
97a -13.0656 115a -4.7299 26.71

122 singlet∆E (eV): 7.66Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 102a -8.1879 1.57
90a -16.0628 104a -7.6243 8.85
91a -15.8254 104a -7.6243 2.09
92a -15.6219 106a -6.6292 3.59
92a -15.6219 107a -6.4000 1.31
93a -15.0413 106a -6.6292 1.84
95a -13.7473 111a -5.3231 1.83
96a -13.2574 111a -5.3231 1.6
96a -13.2574 113a -4.8714 15.18
96a -13.2574 116a -4.6817 1.42

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 111a -5.3231 1.54
96a -13.2574 114a -4.8059 1.45
97a -13.0656 115a -4.7299 1.3
98a -12.9135 113a -4.8714 24.39
98a -12.9135 116a -4.6817 22.53
98a -12.9135 118a -4.5276 30.23
98a -12.9135 119a -4.3082 3.48
100a -12.6008 120a -4.2165 2.73

124 singlet∆E (eV): 7.68Osc. strength : 2.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 102a -8.1879 3.06
90a -16.0628 103a -7.8553 1.43
90a -16.0628 104a -7.6243 1.56
95a -13.7473 111a -5.3231 9.94
95a -13.7473 112a -5.1936 8.5
96a -13.2574 113a -4.8714 4.23
96a -13.2574 114a -4.8059 1.4
97a -13.0656 115a -4.7299 23.45
100a -12.6008 120a -4.2165 29.05
100a -12.6008 123a -3.8825 1.16

125 singlet∆E (eV): 7.69Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 102a -8.1879 2.64
88a -16.6344 102a -8.1879 53.24
89a -16.2601 103a -7.8553 2.36
90a -16.0628 104a -7.6243 1.72
91a -15.8254 104a -7.6243 2.59
93a -15.0413 107a -6.4000 1.38
97a -13.0656 116a -4.6817 9.03
97a -13.0656 117a -4.5862 3.92
98a -12.9135 118a -4.5276 1.21
100a -12.6008 120a -4.2165 9.91

126 singlet∆E (eV): 7.71Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 102a -8.1879 3.16
88a -16.6344 102a -8.1879 22.73
89a -16.2601 103a -7.8553 1.55
90a -16.0628 103a -7.8553 1.22
90a -16.0628 104a -7.6243 19.39
91a -15.8254 104a -7.6243 3.74
92a -15.6219 106a -6.6292 1.29
92a -15.6219 107a -6.4000 1.43
93a -15.0413 106a -6.6292 1.08
93a -15.0413 107a -6.4000 13.26

127 singlet∆E (eV): 7.72Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 102a -8.1879 2.59
89a -16.2601 103a -7.8553 1.39
90a -16.0628 104a -7.6243 4
91a -15.8254 104a -7.6243 1.04
92a -15.6219 104a -7.6243 1.13
92a -15.6219 105a -6.8170 2.57
92a -15.6219 106a -6.6292 4.3
92a -15.6219 107a -6.4000 4.19
93a -15.0413 106a -6.6292 2.48
93a -15.0413 107a -6.4000 41.75

128 singlet∆E (eV): 7.73Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 102a -8.1879 1.09
90a -16.0628 103a -7.8553 3.33
90a -16.0628 104a -7.6243 26.29
91a -15.8254 104a -7.6243 3.32
95a -13.7473 111a -5.3231 1.81
96a -13.2574 115a -4.7299 4.54
96a -13.2574 116a -4.6817 3.19
97a -13.0656 114a -4.8059 2.94
97a -13.0656 116a -4.6817 11.24
97a -13.0656 117a -4.5862 15.47

129 singlet∆E (eV): 7.75Osc. strength : 4.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 107a -6.4000 4.68
95a -13.7473 109a -5.7392 1.36
95a -13.7473 111a -5.3231 7.82
95a -13.7473 112a -5.1936 12.79
95a -13.7473 113a -4.8714 1.2
96a -13.2574 110a -5.5134 1.06
96a -13.2574 113a -4.8714 1.04
96a -13.2574 114a -4.8059 46.09
96a -13.2574 115a -4.7299 1.03
96a -13.2574 116a -4.6817 3.78

130 singlet∆E (eV): 7.76Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 112a -5.1936 1.96
96a -13.2574 114a -4.8059 3.43
96a -13.2574 115a -4.7299 1.43
99a -12.7854 113a -4.8714 5.86
99a -12.7854 116a -4.6817 2.6
99a -12.7854 117a -4.5862 8
99a -12.7854 118a -4.5276 69.25
99a -12.7854 125a -3.5465 1.01

131 singlet∆E (eV): 7.77Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 111a -5.3231 3.94
95a -13.7473 112a -5.1936 36.26
95a -13.7473 113a -4.8714 1.67
95a -13.7473 116a -4.6817 1.22
95a -13.7473 118a -4.5276 1.35
96a -13.2574 114a -4.8059 13.33
96a -13.2574 115a -4.7299 18.28
97a -13.0656 115a -4.7299 3.07
99a -12.7854 118a -4.5276 5.74

132 singlet∆E (eV): 7.79Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 101a -8.4810 4.54
95a -13.7473 111a -5.3231 2.83
95a -13.7473 112a -5.1936 2.93
96a -13.2574 113a -4.8714 18.71
96a -13.2574 114a -4.8059 1.94
96a -13.2574 115a -4.7299 10.76
96a -13.2574 117a -4.5862 3.55
96a -13.2574 118a -4.5276 11.56
96a -13.2574 119a -4.3082 1.29
97a -13.0656 116a -4.6817 7.62

133 singlet∆E (eV): 7.81Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 101a -8.4810 5.72
95a -13.7473 112a -5.1936 5.42
96a -13.2574 113a -4.8714 2.56
96a -13.2574 115a -4.7299 12.06
96a -13.2574 116a -4.6817 19.15
96a -13.2574 118a -4.5276 2.82
96a -13.2574 119a -4.3082 3.31
97a -13.0656 118a -4.5276 3.97
100a -12.6008 121a -3.9702 26.12
100a -12.6008 123a -3.8825 2.39

134 singlet∆E (eV): 7.83Osc. strength : 1.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 101a -8.4810 5.78
98a -12.9135 114a -4.8059 3.53
98a -12.9135 115a -4.7299 7
98a -12.9135 116a -4.6817 13.37
98a -12.9135 117a -4.5862 61.73
98a -12.9135 118a -4.5276 3.56

135 singlet∆E (eV): 7.84Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 101a -8.4810 61.92
85a -17.3840 102a -8.1879 3.28
86a -17.2164 101a -8.4810 1.91
87a -17.1728 101a -8.4810 4.24
88a -16.6344 101a -8.4810 1.11
96a -13.2574 113a -4.8714 4.56
96a -13.2574 116a -4.6817 6.88
96a -13.2574 118a -4.5276 1.35
98a -12.9135 117a -4.5862 6.02

136 singlet∆E (eV): 7.85Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 102a -8.1879 1.55
87a -17.1728 101a -8.4810 6.95
96a -13.2574 116a -4.6817 1.52
99a -12.7854 115a -4.7299 2.95
99a -12.7854 116a -4.6817 3.61
99a -12.7854 120a -4.2165 61.22
99a -12.7854 121a -3.9702 4.5
99a -12.7854 123a -3.8825 5.4
99a -12.7854 127a -3.3786 1.05
100a -12.6008 123a -3.8825 1.24

137 singlet∆E (eV): 7.85Osc. strength : 2.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 102a -8.1879 3.7
87a -17.1728 101a -8.4810 41.13
87a -17.1728 102a -8.1879 1.23
88a -16.6344 101a -8.4810 1.87
90a -16.0628 104a -7.6243 1.83
96a -13.2574 116a -4.6817 15.24
96a -13.2574 117a -4.5862 1.85
99a -12.7854 120a -4.2165 10.06
100a -12.6008 121a -3.9702 8.02
100a -12.6008 123a -3.8825 1.04

138 singlet∆E (eV): 7.86Osc. strength : 2.88E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 101a -8.4810 2.04
86a -17.2164 101a -8.4810 2.2
86a -17.2164 102a -8.1879 10.01
87a -17.1728 101a -8.4810 14.86
87a -17.1728 102a -8.1879 2.85
88a -16.6344 102a -8.1879 1.34
93a -15.0413 108a -6.0141 2.67
96a -13.2574 116a -4.6817 8.76
96a -13.2574 117a -4.5862 2.56
96a -13.2574 118a -4.5276 2.58

139 singlet∆E (eV): 7.89Osc. strength : 1.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 101a -8.4810 16.62
86a -17.2164 102a -8.1879 23.33
87a -17.1728 101a -8.4810 4.72
87a -17.1728 102a -8.1879 6.22
88a -16.6344 101a -8.4810 1.06
88a -16.6344 102a -8.1879 1.39
89a -16.2601 104a -7.6243 3.04
96a -13.2574 113a -4.8714 1.76
96a -13.2574 114a -4.8059 1.95
96a -13.2574 115a -4.7299 6.84

140 singlet∆E (eV): 7.90Osc. strength : 2.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 101a -8.4810 8.9
86a -17.2164 101a -8.4810 9.07
86a -17.2164 102a -8.1879 5.61
87a -17.1728 101a -8.4810 13.83
87a -17.1728 102a -8.1879 1.74
89a -16.2601 104a -7.6243 3.45
90a -16.0628 104a -7.6243 1.29
94a -14.7528 109a -5.7392 3.11
96a -13.2574 113a -4.8714 1.59
96a -13.2574 114a -4.8059 4.79

141 singlet∆E (eV): 7.94Osc. strength : 9.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 101a -8.4810 1.36
86a -17.2164 102a -8.1879 1.25
89a -16.2601 104a -7.6243 2.72
90a -16.0628 105a -6.8170 1.33
91a -15.8254 105a -6.8170 3.52
94a -14.7528 107a -6.4000 2.13
94a -14.7528 108a -6.0141 23.94
94a -14.7528 109a -5.7392 45.91
94a -14.7528 111a -5.3231 3.59
97a -13.0656 120a -4.2165 1

142 singlet∆E (eV): 7.96Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 103a -7.8553 1.24
86a -17.2164 104a -7.6243 2.69
89a -16.2601 103a -7.8553 4.17
89a -16.2601 104a -7.6243 59.69
93a -15.0413 108a -6.0141 3.29
94a -14.7528 108a -6.0141 1.75
96a -13.2574 113a -4.8714 1.17
96a -13.2574 115a -4.7299 1.63
96a -13.2574 116a -4.6817 1.18
97a -13.0656 118a -4.5276 8.67

143 singlet∆E (eV): 7.96Osc. strength : 5.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 104a -7.6243 6.65
93a -15.0413 107a -6.4000 1.99
93a -15.0413 108a -6.0141 29.04
94a -14.7528 108a -6.0141 1.62
97a -13.0656 113a -4.8714 1.05
97a -13.0656 118a -4.5276 10.28
97a -13.0656 120a -4.2165 2.49
100a -12.6008 119a -4.3082 1.2
100a -12.6008 122a -3.9085 19.71
100a -12.6008 123a -3.8825 10.25

144 singlet∆E (eV): 7.98Osc. strength : 2.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -15.0413 107a -6.4000 1.79
93a -15.0413 108a -6.0141 38.3
94a -14.7528 108a -6.0141 1.43
94a -14.7528 109a -5.7392 2.45
96a -13.2574 116a -4.6817 3.81
96a -13.2574 118a -4.5276 1.08
97a -13.0656 113a -4.8714 1.29
97a -13.0656 117a -4.5862 1.3
97a -13.0656 118a -4.5276 3.03
97a -13.0656 120a -4.2165 3.76

145 singlet∆E (eV): 8.00Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 104a -7.6243 5.21
91a -15.8254 105a -6.8170 1.13
96a -13.2574 115a -4.7299 2.45
96a -13.2574 116a -4.6817 1.55
96a -13.2574 118a -4.5276 8.19
97a -13.0656 118a -4.5276 3.03
97a -13.0656 120a -4.2165 12.03
97a -13.0656 123a -3.8825 1.19
100a -12.6008 122a -3.9085 33.66
100a -12.6008 123a -3.8825 8.18

146 singlet∆E (eV): 8.03Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 106a -6.6292 1.03
94a -14.7528 108a -6.0141 4.58
94a -14.7528 109a -5.7392 1.73
95a -13.7473 113a -4.8714 1.28
96a -13.2574 114a -4.8059 1.32
96a -13.2574 117a -4.5862 5.38
96a -13.2574 118a -4.5276 7.59
96a -13.2574 119a -4.3082 1.29
97a -13.0656 113a -4.8714 1.45
97a -13.0656 118a -4.5276 31.28

147 singlet∆E (eV): 8.04Osc. strength : 5.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 105a -6.8170 1.6
93a -15.0413 108a -6.0141 5.73
94a -14.7528 108a -6.0141 39.31
94a -14.7528 109a -5.7392 29.55
94a -14.7528 111a -5.3231 1.52
95a -13.7473 113a -4.8714 1.54
96a -13.2574 118a -4.5276 1.62
97a -13.0656 118a -4.5276 2.38
99a -12.7854 119a -4.3082 1.15
99a -12.7854 121a -3.9702 1

148 singlet∆E (eV): 8.05Osc. strength : 5.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 108a -6.0141 1.51
99a -12.7854 118a -4.5276 1.78
99a -12.7854 119a -4.3082 77.91
99a -12.7854 121a -3.9702 5.76
99a -12.7854 122a -3.9085 1.33
99a -12.7854 123a -3.8825 1.05
99a -12.7854 125a -3.5465 2.35

149 singlet∆E (eV): 8.07Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 115a -4.7299 1.78
96a -13.2574 116a -4.6817 3.29
96a -13.2574 117a -4.5862 58.39
96a -13.2574 118a -4.5276 6.83
97a -13.0656 117a -4.5862 2.98
97a -13.0656 120a -4.2165 2.13
99a -12.7854 119a -4.3082 1.31
100a -12.6008 123a -3.8825 8.58

150 singlet∆E (eV): 8.07Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 106a -6.6292 1.38
91a -15.8254 105a -6.8170 16.25
91a -15.8254 106a -6.6292 6.69
94a -14.7528 108a -6.0141 1.76
95a -13.7473 111a -5.3231 2
95a -13.7473 113a -4.8714 42.09
95a -13.7473 114a -4.8059 11.89
96a -13.2574 118a -4.5276 1.04
100a -12.6008 123a -3.8825 1.03

151 singlet∆E (eV): 8.08Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -13.2574 117a -4.5862 1.71
98a -12.9135 119a -4.3082 1.52
98a -12.9135 120a -4.2165 2.92
98a -12.9135 122a -3.9085 1.09
99a -12.7854 119a -4.3082 14.3
99a -12.7854 120a -4.2165 8.03
99a -12.7854 121a -3.9702 39.39
99a -12.7854 122a -3.9085 4.46
99a -12.7854 123a -3.8825 4.22
99a -12.7854 125a -3.5465 4.33

152 singlet∆E (eV): 8.09Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 103a -7.8553 1.69
88a -16.6344 103a -7.8553 1.49
97a -13.0656 120a -4.2165 3.09
98a -12.9135 114a -4.8059 2.32
98a -12.9135 117a -4.5862 2.22
98a -12.9135 118a -4.5276 3.15
98a -12.9135 119a -4.3082 13.54
98a -12.9135 120a -4.2165 41.55
98a -12.9135 122a -3.9085 10.68
98a -12.9135 124a -3.6664 2.33

153 singlet∆E (eV): 8.10Osc. strength : 2.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 103a -7.8553 1.01
86a -17.2164 104a -7.6243 1.7
88a -16.6344 103a -7.8553 5.5
91a -15.8254 105a -6.8170 14.73
94a -14.7528 108a -6.0141 3.11
94a -14.7528 110a -5.5134 4.35
95a -13.7473 113a -4.8714 9.77
95a -13.7473 115a -4.7299 1.26
95a -13.7473 116a -4.6817 2.25
97a -13.0656 120a -4.2165 13.87

154 singlet∆E (eV): 8.12Osc. strength : 4.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 103a -7.8553 1.83
88a -16.6344 103a -7.8553 5.84
98a -12.9135 115a -4.7299 1.14
98a -12.9135 118a -4.5276 11.98
98a -12.9135 119a -4.3082 37.66
98a -12.9135 120a -4.2165 25.19
98a -12.9135 121a -3.9702 1.24
98a -12.9135 123a -3.8825 2.2
98a -12.9135 125a -3.5465 1.02
98a -12.9135 126a -3.4910 1.37

155 singlet∆E (eV): 8.12Osc. strength : 9.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 103a -7.8553 1.92
86a -17.2164 101a -8.4810 1.15
86a -17.2164 103a -7.8553 1.63
86a -17.2164 104a -7.6243 1.06
88a -16.6344 103a -7.8553 50.5
88a -16.6344 106a -6.6292 2.74
95a -13.7473 114a -4.8059 3.42
97a -13.0656 120a -4.2165 8.35
98a -12.9135 119a -4.3082 3.06
98a -12.9135 120a -4.2165 5.23

156 singlet∆E (eV): 8.13Osc. strength : 5.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 103a -7.8553 1.3
86a -17.2164 104a -7.6243 1.9
88a -16.6344 103a -7.8553 5.95
91a -15.8254 105a -6.8170 10.28
91a -15.8254 106a -6.6292 3.16
94a -14.7528 110a -5.5134 1.09
95a -13.7473 111a -5.3231 1.75
95a -13.7473 113a -4.8714 1.16
95a -13.7473 114a -4.8059 37.92
95a -13.7473 115a -4.7299 10.69

157 singlet∆E (eV): 8.13Osc. strength : 8.51E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 105a -6.8170 1.31
95a -13.7473 113a -4.8714 1.25
95a -13.7473 114a -4.8059 3.97
96a -13.2574 118a -4.5276 4.3
97a -13.0656 118a -4.5276 2.1
97a -13.0656 120a -4.2165 7.7
98a -12.9135 120a -4.2165 1.71
100a -12.6008 119a -4.3082 1.47
100a -12.6008 121a -3.9702 1.72
100a -12.6008 122a -3.9085 4.14

158 singlet∆E (eV): 8.14Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 103a -7.8553 1.51
88a -16.6344 103a -7.8553 4.29
91a -15.8254 105a -6.8170 18.39
94a -14.7528 109a -5.7392 1.09
95a -13.7473 112a -5.1936 2.09
95a -13.7473 113a -4.8714 11.75
95a -13.7473 114a -4.8059 11.48
95a -13.7473 116a -4.6817 5.49
97a -13.0656 120a -4.2165 7.08
100a -12.6008 124a -3.6664 15.9

159 singlet∆E (eV): 8.15Osc. strength : 3.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 103a -7.8553 1.96
86a -17.2164 101a -8.4810 9.8
86a -17.2164 102a -8.1879 2.32
86a -17.2164 103a -7.8553 8.33
86a -17.2164 104a -7.6243 22.57
87a -17.1728 102a -8.1879 1.61
87a -17.1728 103a -7.8553 2.33
87a -17.1728 104a -7.6243 1.89
88a -16.6344 103a -7.8553 3.7
88a -16.6344 104a -7.6243 2.65

160 singlet∆E (eV): 8.18Osc. strength : 3.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 101a -8.4810 13.54
87a -17.1728 102a -8.1879 54.99
88a -16.6344 102a -8.1879 1.71
94a -14.7528 110a -5.5134 15.84
97a -13.0656 120a -4.2165 1.61

161 singlet∆E (eV): 8.19Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 103a -7.8553 2.01
86a -17.2164 102a -8.1879 2.56
87a -17.1728 102a -8.1879 2.69
98a -12.9135 115a -4.7299 1.26
98a -12.9135 116a -4.6817 1.95
98a -12.9135 117a -4.5862 1.18
98a -12.9135 118a -4.5276 1.14
98a -12.9135 119a -4.3082 10.51
98a -12.9135 121a -3.9702 13.77
98a -12.9135 122a -3.9085 16.61

162 singlet∆E (eV): 8.20Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 103a -7.8553 17.05
85a -17.3840 104a -7.6243 2.31
86a -17.2164 101a -8.4810 1.01
86a -17.2164 102a -8.1879 2.33
86a -17.2164 104a -7.6243 2.29
87a -17.1728 102a -8.1879 1.9
88a -16.6344 103a -7.8553 1.3
90a -16.0628 105a -6.8170 3.6
91a -15.8254 105a -6.8170 7.82
91a -15.8254 106a -6.6292 10.15

163 singlet∆E (eV): 8.20Osc. strength : 2.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -17.3840 102a -8.1879 1.31
85a -17.3840 103a -7.8553 33.43
85a -17.3840 104a -7.6243 6.23
86a -17.2164 103a -7.8553 4.19
86a -17.2164 104a -7.6243 5.09
87a -17.1728 102a -8.1879 1.02
88a -16.6344 103a -7.8553 6.35
94a -14.7528 110a -5.5134 3.83
95a -13.7473 114a -4.8059 1.18
95a -13.7473 115a -4.7299 2.09

164 singlet∆E (eV): 8.22Osc. strength : 5.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.6946 101a -8.4810 1.53
85a -17.3840 103a -7.8553 7.44
86a -17.2164 101a -8.4810 8.13
86a -17.2164 102a -8.1879 5.09
86a -17.2164 103a -7.8553 1.83
86a -17.2164 104a -7.6243 7.5
88a -16.6344 104a -7.6243 1.84
91a -15.8254 105a -6.8170 3.47
94a -14.7528 110a -5.5134 19.23
95a -13.7473 116a -4.6817 8.15

165 singlet∆E (eV): 8.23Osc. strength : 6.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.8579 101a -8.4810 1.09
84a -17.6946 101a -8.4810 1.23
86a -17.2164 101a -8.4810 13.06
86a -17.2164 102a -8.1879 21.02
87a -17.1728 101a -8.4810 1.14
87a -17.1728 102a -8.1879 12.3
91a -15.8254 105a -6.8170 3.15
94a -14.7528 110a -5.5134 6.89
95a -13.7473 116a -4.6817 9.11
97a -13.0656 120a -4.2165 2.09

166 singlet∆E (eV): 8.24Osc. strength : 1.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 101a -8.4810 1.24
86a -17.2164 102a -8.1879 2.41
86a -17.2164 103a -7.8553 1.11
86a -17.2164 104a -7.6243 3.31
95a -13.7473 116a -4.6817 4.31
97a -13.0656 121a -3.9702 6.12
99a -12.7854 114a -4.8059 1.29
99a -12.7854 117a -4.5862 1.02
99a -12.7854 121a -3.9702 1.89
99a -12.7854 122a -3.9085 56.9

167 singlet∆E (eV): 8.24Osc. strength : 6.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 105a -6.8170 1.45
94a -14.7528 110a -5.5134 3.7
95a -13.7473 114a -4.8059 3.77
95a -13.7473 115a -4.7299 24.48
95a -13.7473 116a -4.6817 7.29
95a -13.7473 118a -4.5276 4.29
96a -13.2574 118a -4.5276 3.5
96a -13.2574 119a -4.3082 1.3
97a -13.0656 119a -4.3082 28.6
97a -13.0656 121a -3.9702 1.77

168 singlet∆E (eV): 8.25Osc. strength : 2.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 106a -6.6292 1.81
95a -13.7473 113a -4.8714 2.2
95a -13.7473 115a -4.7299 19.68
95a -13.7473 116a -4.6817 8.58
95a -13.7473 118a -4.5276 1.18
96a -13.2574 117a -4.5862 1.62
96a -13.2574 118a -4.5276 1.76
97a -13.0656 119a -4.3082 38.61
97a -13.0656 121a -3.9702 1.02
99a -12.7854 122a -3.9085 2.64

169 singlet∆E (eV): 8.28Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -16.0628 105a -6.8170 3.4
92a -15.6219 105a -6.8170 25.13
92a -15.6219 106a -6.6292 6.59
92a -15.6219 107a -6.4000 36.43
95a -13.7473 115a -4.7299 4.82
97a -13.0656 119a -4.3082 2.1
97a -13.0656 121a -3.9702 2.91
99a -12.7854 125a -3.5465 1.35
99a -12.7854 131a -3.1061 1.76

170 singlet∆E (eV): 8.28Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 101a -8.4810 1.12
92a -15.6219 105a -6.8170 1.68
92a -15.6219 107a -6.4000 2.54
94a -14.7528 110a -5.5134 3.88
96a -13.2574 120a -4.2165 2.33
97a -13.0656 121a -3.9702 5.76
98a -12.9135 121a -3.9702 30.55
98a -12.9135 123a -3.8825 29.46
99a -12.7854 125a -3.5465 1.61
99a -12.7854 127a -3.3786 1.02

171 singlet∆E (eV): 8.29Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.6219 105a -6.8170 2.66
92a -15.6219 107a -6.4000 3.88
98a -12.9135 121a -3.9702 5.47
98a -12.9135 123a -3.8825 6.78
99a -12.7854 121a -3.9702 7.32
99a -12.7854 123a -3.8825 4.97
99a -12.7854 124a -3.6664 2.64
99a -12.7854 125a -3.5465 11.66
99a -12.7854 126a -3.4910 1.31
99a -12.7854 127a -3.3786 9.19

172 singlet∆E (eV): 8.30Osc. strength : 6.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -15.6219 107a -6.4000 1.56
94a -14.7528 110a -5.5134 9.43
95a -13.7473 115a -4.7299 1.7
96a -13.2574 120a -4.2165 1.34
97a -13.0656 119a -4.3082 2.56
97a -13.0656 120a -4.2165 3.06
97a -13.0656 121a -3.9702 30.27
97a -13.0656 123a -3.8825 1.32
98a -12.9135 121a -3.9702 6.09
98a -12.9135 123a -3.8825 7.44

173 singlet∆E (eV): 8.32Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 104a -7.6243 1.54
95a -13.7473 115a -4.7299 1.97
96a -13.2574 119a -4.3082 1.23
96a -13.2574 120a -4.2165 4.15
97a -13.0656 119a -4.3082 7.1
97a -13.0656 121a -3.9702 6.43
97a -13.0656 122a -3.9085 1.79
100a -12.6008 125a -3.5465 23.7
100a -12.6008 126a -3.4910 29.25
100a -12.6008 128a -3.2766 1.24

174 singlet∆E (eV): 8.33Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.8579 102a -8.1879 1.25
84a -17.6946 102a -8.1879 1.14
86a -17.2164 104a -7.6243 1.36
87a -17.1728 104a -7.6243 2.55
88a -16.6344 103a -7.8553 4.93
88a -16.6344 104a -7.6243 38.68
88a -16.6344 106a -6.6292 7.48
88a -16.6344 107a -6.4000 1.91
91a -15.8254 106a -6.6292 10.07
95a -13.7473 113a -4.8714 3.02

175 singlet∆E (eV): 8.35Osc. strength : 7.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 104a -7.6243 1.05
90a -16.0628 105a -6.8170 2.66
95a -13.7473 118a -4.5276 3.09
96a -13.2574 118a -4.5276 1.55
96a -13.2574 119a -4.3082 7.57
96a -13.2574 120a -4.2165 30.33
96a -13.2574 121a -3.9702 3.55
96a -13.2574 122a -3.9085 1.44
97a -13.0656 119a -4.3082 3.53
97a -13.0656 122a -3.9085 4.44

176 singlet∆E (eV): 8.35Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 104a -7.6243 14.36
90a -16.0628 105a -6.8170 14.8
91a -15.8254 106a -6.6292 6.53
91a -15.8254 107a -6.4000 1.71
92a -15.6219 105a -6.8170 1.5
92a -15.6219 107a -6.4000 3.08
94a -14.7528 108a -6.0141 1.08
95a -13.7473 113a -4.8714 2.18
95a -13.7473 116a -4.6817 1.33
95a -13.7473 118a -4.5276 3.71

177 singlet∆E (eV): 8.37Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.4498 102a -8.1879 2.77
83a -17.8579 101a -8.4810 2.35
83a -17.8579 102a -8.1879 2.95
84a -17.6946 101a -8.4810 5.7
84a -17.6946 102a -8.1879 3.61
86a -17.2164 101a -8.4810 1.88
88a -16.6344 104a -7.6243 1.28
90a -16.0628 105a -6.8170 1.43
95a -13.7473 115a -4.7299 2.12
95a -13.7473 118a -4.5276 5.65

178 singlet∆E (eV): 8.37Osc. strength : 7.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -12.7854 120a -4.2165 1.92
99a -12.7854 121a -3.9702 20.12
99a -12.7854 122a -3.9085 2.01
99a -12.7854 123a -3.8825 61.25
99a -12.7854 124a -3.6664 2.21
99a -12.7854 127a -3.3786 1.37

179 singlet∆E (eV): 8.38Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -18.5285 102a -8.1879 1.89
80a -18.4498 101a -8.4810 2.7
80a -18.4498 102a -8.1879 7.13
82a -18.0164 101a -8.4810 1.02
82a -18.0164 102a -8.1879 3.33
83a -17.8579 101a -8.4810 3.91
83a -17.8579 102a -8.1879 5.85
84a -17.6946 101a -8.4810 11.59
84a -17.6946 102a -8.1879 7.86
86a -17.2164 101a -8.4810 1.94

180 singlet∆E (eV): 8.39Osc. strength : 2.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.4498 102a -8.1879 1.13
83a -17.8579 102a -8.1879 1.03
84a -17.6946 101a -8.4810 1.48
84a -17.6946 102a -8.1879 1.3
90a -16.0628 105a -6.8170 9.96
91a -15.8254 106a -6.6292 1.92
92a -15.6219 107a -6.4000 1.14
94a -14.7528 110a -5.5134 1.07
95a -13.7473 115a -4.7299 5.45
95a -13.7473 117a -4.5862 2.29

181 singlet∆E (eV): 8.41Osc. strength : 3.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 104a -7.6243 7.33
88a -16.6344 105a -6.8170 1.9
89a -16.2601 105a -6.8170 4.85
90a -16.0628 105a -6.8170 17.91
91a -15.8254 106a -6.6292 12.67
93a -15.0413 109a -5.7392 1.9
95a -13.7473 113a -4.8714 1.57
95a -13.7473 115a -4.7299 3.4
95a -13.7473 117a -4.5862 4.91
95a -13.7473 118a -4.5276 4.23

182 singlet∆E (eV): 8.42Osc. strength : 1.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 104a -7.6243 1.06
90a -16.0628 105a -6.8170 9.5
91a -15.8254 106a -6.6292 2.87
94a -14.7528 111a -5.3231 1.35
96a -13.2574 120a -4.2165 1.55
96a -13.2574 121a -3.9702 3.46
96a -13.2574 123a -3.8825 1.8
97a -13.0656 122a -3.9085 45.85
100a -12.6008 125a -3.5465 1.05
100a -12.6008 126a -3.4910 3.2

183 singlet∆E (eV): 8.43Osc. strength : 4.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 104a -7.6243 4.11
88a -16.6344 105a -6.8170 2.02
88a -16.6344 106a -6.6292 1.12
90a -16.0628 105a -6.8170 4.37
91a -15.8254 106a -6.6292 4.21
95a -13.7473 118a -4.5276 3.13
95a -13.7473 119a -4.3082 1.66
96a -13.2574 119a -4.3082 1.56
96a -13.2574 120a -4.2165 2.04
96a -13.2574 121a -3.9702 20.52

184 singlet∆E (eV): 8.44Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 105a -6.8170 1.29
88a -16.6344 106a -6.6292 1.19
90a -16.0628 105a -6.8170 1.14
95a -13.7473 117a -4.5862 9.43
95a -13.7473 118a -4.5276 12.83
95a -13.7473 119a -4.3082 7.49
96a -13.2574 118a -4.5276 2.05
96a -13.2574 119a -4.3082 5.49
96a -13.2574 121a -3.9702 6.98
96a -13.2574 122a -3.9085 1.48

185 singlet∆E (eV): 8.45Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -13.7473 117a -4.5862 3.23
95a -13.7473 118a -4.5276 4.17
95a -13.7473 119a -4.3082 1.53
96a -13.2574 119a -4.3082 2.14
96a -13.2574 120a -4.2165 1.92
96a -13.2574 121a -3.9702 5.78
97a -13.0656 123a -3.8825 3.59
98a -12.9135 120a -4.2165 7.07
98a -12.9135 121a -3.9702 18.21
98a -12.9135 122a -3.9085 14.68

186 singlet∆E (eV): 8.47Osc. strength : 3.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 105a -6.8170 15.97
89a -16.2601 106a -6.6292 1.01
91a -15.8254 106a -6.6292 3.53
91a -15.8254 107a -6.4000 4.11
93a -15.0413 108a -6.0141 1.07
93a -15.0413 109a -5.7392 10.67
94a -14.7528 108a -6.0141 1.05
94a -14.7528 111a -5.3231 6.09
95a -13.7473 118a -4.5276 4.46
96a -13.2574 119a -4.3082 8.58

187 singlet∆E (eV): 8.49Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -16.2601 105a -6.8170 25.17
89a -16.2601 106a -6.6292 2.1
91a -15.8254 107a -6.4000 2.21
93a -15.0413 108a -6.0141 1.47
93a -15.0413 109a -5.7392 6.87
93a -15.0413 111a -5.3231 1.27
94a -14.7528 111a -5.3231 1.9
95a -13.7473 117a -4.5862 1.02
95a -13.7473 118a -4.5276 8.29
95a -13.7473 119a -4.3082 1.53

188 singlet∆E (eV): 8.50Osc. strength : 2.90E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 104a -7.6243 1.69
88a -16.6344 105a -6.8170 4.32
88a -16.6344 106a -6.6292 6.57
89a -16.2601 105a -6.8170 2.16
90a -16.0628 106a -6.6292 3.36
94a -14.7528 111a -5.3231 1.66
95a -13.7473 114a -4.8059 2.92
95a -13.7473 115a -4.7299 1.11
95a -13.7473 117a -4.5862 39.13
95a -13.7473 118a -4.5276 15.24

189 singlet∆E (eV): 8.51Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 105a -6.8170 1.57
88a -16.6344 106a -6.6292 1.92
94a -14.7528 108a -6.0141 1.27
94a -14.7528 111a -5.3231 13.47
95a -13.7473 114a -4.8059 1.18
95a -13.7473 117a -4.5862 6.64
95a -13.7473 118a -4.5276 1.07
96a -13.2574 122a -3.9085 5.19
97a -13.0656 122a -3.9085 7.21
97a -13.0656 123a -3.8825 1.32

190 singlet∆E (eV): 8.52Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 105a -6.8170 6.97
88a -16.6344 106a -6.6292 6.32
88a -16.6344 107a -6.4000 1.07
90a -16.0628 106a -6.6292 5.17
91a -15.8254 107a -6.4000 2.1
94a -14.7528 111a -5.3231 15.23
94a -14.7528 113a -4.8714 1.59
96a -13.2574 123a -3.8825 1.04
99a -12.7854 124a -3.6664 16.85
99a -12.7854 125a -3.5465 1.37

191 singlet∆E (eV): 8.52Osc. strength : 3.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.6946 101a -8.4810 3.73
84a -17.6946 102a -8.1879 1.73
88a -16.6344 105a -6.8170 4.97
88a -16.6344 106a -6.6292 4.19
90a -16.0628 106a -6.6292 1.26
91a -15.8254 106a -6.6292 1.31
91a -15.8254 107a -6.4000 2.51
93a -15.0413 109a -5.7392 1.22
95a -13.7473 117a -4.5862 3.2
99a -12.7854 121a -3.9702 1.79

192 singlet∆E (eV): 8.53Osc. strength : 5.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -17.6946 101a -8.4810 5.45
84a -17.6946 102a -8.1879 1.72
88a -16.6344 105a -6.8170 3.47
88a -16.6344 106a -6.6292 2.78
91a -15.8254 106a -6.6292 1.57
91a -15.8254 107a -6.4000 2.71
93a -15.0413 109a -5.7392 2.61
94a -14.7528 108a -6.0141 1.46
94a -14.7528 111a -5.3231 18.84
95a -13.7473 117a -4.5862 6.68

193 singlet∆E (eV): 8.54Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -18.4498 102a -8.1879 2.8
82a -18.0164 102a -8.1879 1.47
83a -17.8579 102a -8.1879 2.6
84a -17.6946 101a -8.4810 21.42
84a -17.6946 102a -8.1879 4.98
86a -17.2164 101a -8.4810 1.34
86a -17.2164 102a -8.1879 1.02
88a -16.6344 105a -6.8170 3.93
88a -16.6344 106a -6.6292 2.86
91a -15.8254 106a -6.6292 1.71

194 singlet∆E (eV): 8.55Osc. strength : 3.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -18.8005 101a -8.4810 1.14
80a -18.4498 102a -8.1879 2.13
82a -18.0164 101a -8.4810 1
83a -17.8579 102a -8.1879 1.63
84a -17.6946 101a -8.4810 18.92
84a -17.6946 102a -8.1879 3.43
88a -16.6344 105a -6.8170 1.01
98a -12.9135 121a -3.9702 1.42
98a -12.9135 122a -3.9085 16.74
98a -12.9135 124a -3.6664 1.93

195 singlet∆E (eV): 8.57Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -15.8254 107a -6.4000 8.6
93a -15.0413 109a -5.7392 3.19
96a -13.2574 121a -3.9702 7.69
96a -13.2574 122a -3.9085 3.58
97a -13.0656 121a -3.9702 1.06
97a -13.0656 123a -3.8825 9.29
100a -12.6008 124a -3.6664 1.74
100a -12.6008 125a -3.5465 2.89
100a -12.6008 127a -3.3786 11.04
100a -12.6008 128a -3.2766 18.82

196 singlet∆E (eV): 8.59Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -17.1728 103a -7.8553 13.46
88a -16.6344 104a -7.6243 1.31
88a -16.6344 106a -6.6292 8.46
90a -16.0628 105a -6.8170 1.4
91a -15.8254 106a -6.6292 3.08
91a -15.8254 107a -6.4000 16.21
93a -15.0413 109a -5.7392 7.93
93a -15.0413 110a -5.5134 1.05
93a -15.0413 112a -5.1936 1.01
94a -14.7528 111a -5.3231 2.64

197 singlet∆E (eV): 8.60Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -16.6344 106a -6.6292 3.12
89a -16.2601 105a -6.8170 3.54
90a -16.0628 105a -6.8170 1.78
91a -15.8254 107a -6.4000 14.78
95a -13.7473 117a -4.5862 1.15
95a -13.7473 119a -4.3082 1.62
96a -13.2574 120a -4.2165 1.55
96a -13.2574 121a -3.9702 9.27
96a -13.2574 122a -3.9085 3.1
96a -13.2574 123a -3.8825 13.33

198 singlet∆E (eV): 8.60Osc. strength : 6.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.7528 111a -5.3231 1.33
97a -13.0656 123a -3.8825 2.18
97a -13.0656 124a -3.6664 2.22
97a -13.0656 125a -3.5465 2.92
97a -13.0656 127a -3.3786 1.07
99a -12.7854 123a -3.8825 1.89
99a -12.7854 125a -3.5465 11.92
99a -12.7854 126a -3.4910 2.77
99a -12.7854 127a -3.3786 11.9
99a -12.7854 128a -3.2766 5.55

199 singlet∆E (eV): 8.61Osc. strength : 1.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -17.2164 103a -7.8553 2.56
87a -17.1728 103a -7.8553 33.1
87a -17.1728 106a -6.6292 2.59
88a -16.6344 103a -7.8553 1.64
88a -16.6344 104a -7.6243 1.22
88a -16.6344 105a -6.8170 2.58
88a -16.6344 106a -6.6292 1
88a -16.6344 107a -6.4000 2.31
89a -16.2601 105a -6.8170 5.46
90a -16.0628 106a -6.6292 9.01

200 singlet∆E (eV): 8.62Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -17.8579 101a -8.4810 2.5
84a -17.6946 101a -8.4810 2.26
87a -17.1728 103a -7.8553 7.33
89a -16.2601 105a -6.8170 20.44
90a -16.0628 106a -6.6292 3.29
91a -15.8254 107a -6.4000 11.89
93a -15.0413 109a -5.7392 20.7
93a -15.0413 110a -5.5134 3.68
95a -13.7473 119a -4.3082 1.46
96a -13.2574 122a -3.9085 1.08

Final results

Total Energy -1929.93779418 Eh
Final Single Point Energy -1929.87242334
Nuclear Repulsion 2713.02982398 Eh

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