GENERAL INFO

Title: /Principal_dataset/3m 3m-f__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328615
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C17H16N6O2S2
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C15 1.648461
S2 C13 1.648251
N3 H23 1.029716
N3 H22 1.005047
N3 C16 1.338546
N4 H25 1.004978
N4 H24 1.027068
N4 C10 1.344425
O5 C19 1.233703
O6 C9 1.229721
C7 C8 1.508412
C7 H28 1.096275
C7 C18 1.510310
C7 C41 1.506649
C8 C10 1.378925
C8 C9 1.424545
C9 N11 1.396165
C10 N12 1.371031
N11 H27 1.009596
N11 C13 1.350535
N12 H21 1.008074
N12 C13 1.362923
N14 C15 1.363024
N14 C16 1.372942
N14 H20 1.008206
C15 N17 1.351706
C16 C18 1.378103
N17 C19 1.392214
N17 H26 1.009420
C18 C19 1.421752
C29 C30 1.385524
C29 H36 1.085143
C29 C31 1.395447
C30 H37 1.084070
C30 C34 1.385489
C31 C32 1.397574
C31 C35 1.460769
C32 C33 1.382221
C32 H40 1.083680
C33 H39 1.084238
C33 C34 1.389716
C34 H38 1.083776
C35 H42 1.087014
C35 C41 1.328942
C41 H43 1.086271

Total SCF energy

Value Units
Total Energy -1931.49013901 Eh
Nuclear Repulsion 2702.75312786 Eh
Electronic Energy -4634.24326687 Eh
One Electron Energy -8018.53145254 Eh
Two Electron Energy 3384.28818566 Eh
Potential Energy -3855.96844455 Eh
Kinetic Energy 1924.47830553 Eh
Virial Ratio 2.00364350

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.80770 5.63973 -0.16797
y 13.05295 -12.81930 0.23365
z 12.58169 -12.16490 0.41679
μ [Debye] 1.28736

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 -70.981961 0.00 0 0.0000
1 singlet -70.836379 3.96 31951 312.979 3.27E-04 4.08E-02 -3.86E-02 -1.44E-02 5.80E-02
2 singlet -70.836060 3.97 32021 312.295 1.57E-04 2.93E-02 1.94E-03 2.74E-02 4.02E-02
3 singlet -70.822819 4.33 34928 286.310 2.91E-01 -1.44 -4.97E-01 -6.46E-01 1.65
4 singlet -70.819129 4.43 35737 279.822 4.01E-02 5.96E-01 -1.11E-01 -2.56E-02 6.07E-01
5 singlet -70.818344 4.45 35910 278.480 7.52E-02 4.59E-01 -5.29E-01 -4.45E-01 8.30E-01
6 singlet -70.816478 4.50 36319 275.339 9.12E-03 8.04E-02 1.06E-01 2.54E-01 2.87E-01
7 singlet -70.814181 4.57 36823 271.569 4.76E-02 -6.32E-01 1.43E-01 7.62E-02 6.52E-01
8 singlet -70.811155 4.65 37487 266.759 1.83E-01 1.53E-01 8.71E-01 9.10E-01 1.26
9 singlet -70.809051 4.71 37949 263.513 3.34E-02 5.02E-01 1.95E-01 1.43E-02 5.38E-01
10 singlet -70.807227 4.75 38350 260.762 7.90E-02 -8.96E-02 8.14E-01 -8.72E-02 8.23E-01
11 singlet -70.805234 4.81 38787 257.822 1.89E-01 -4.22E-01 8.44E-01 8.48E-01 1.26
12 singlet -70.804859 4.82 38869 257.276 7.79E-02 3.84E-01 -6.08E-01 -3.76E-01 8.12E-01
13 singlet -70.804496 4.83 38949 256.750 1.05E-03 -7.81E-02 -4.05E-02 3.44E-02 9.45E-02
14 singlet -70.802834 4.87 39314 254.368 7.81E-03 -4.47E-02 -1.76E-01 -1.79E-01 2.55E-01
15 singlet -70.801655 4.91 39572 252.704 9.70E-03 2.75E-01 2.65E-02 -6.45E-02 2.84E-01
16 singlet -70.800715 4.93 39779 251.394 5.67E-02 1.88E-01 -4.18E-01 -5.08E-01 6.85E-01
17 singlet -70.800208 4.95 39890 250.692 3.10E-03 9.80E-02 -1.26E-01 7.00E-03 1.60E-01
18 singlet -70.796559 5.04 40691 245.757 2.80E-02 2.26E-01 -3.00E-01 -2.92E-01 4.76E-01
19 singlet -70.794551 5.10 41132 243.125 6.54E-02 -7.17E-01 -7.29E-02 -6.21E-02 7.23E-01
20 singlet -70.794305 5.11 41185 242.807 6.45E-03 2.36E-02 2.25E-01 6.49E-04 2.27E-01
21 singlet -70.794066 5.11 41238 242.497 4.51E-02 -5.21E-01 2.47E-01 1.65E-01 6.00E-01
22 singlet -70.793738 5.12 41310 242.075 8.40E-02 7.76E-01 -2.59E-01 -6.08E-03 8.18E-01
23 singlet -70.792340 5.16 41617 240.290 1.64E-01 -3.20E-01 -8.79E-01 -6.54E-01 1.14
24 singlet -70.791550 5.18 41790 239.293 2.38E-02 2.95E-01 -8.16E-02 3.06E-01 4.33E-01
25 singlet -70.790424 5.21 42037 237.886 2.54E-02 -2.54E-02 -4.03E-01 -1.88E-01 4.46E-01
26 singlet -70.789657 5.23 42206 236.937 2.24E-02 6.43E-02 -4.61E-02 -4.11E-01 4.18E-01
27 singlet -70.788797 5.26 42394 235.882 4.02E-02 -1.85E-01 5.07E-01 1.45E-01 5.59E-01
28 singlet -70.785077 5.36 43211 231.426 4.40E-02 3.04E-01 -4.92E-01 2.51E-02 5.79E-01
29 singlet -70.784645 5.37 43306 230.919 3.60E-02 4.10E-01 -1.09E-02 3.24E-01 5.23E-01
30 singlet -70.784220 5.38 43399 230.423 2.23E-02 3.54E-01 5.74E-02 2.00E-01 4.11E-01
31 singlet -70.784031 5.39 43440 230.203 3.31E-03 -1.43E-01 -5.86E-02 -3.32E-02 1.58E-01
32 singlet -70.782186 5.44 43845 228.076 5.43E-02 -4.82E-01 -4.08E-01 -9.16E-02 6.39E-01
33 singlet -70.781900 5.44 43908 227.751 2.60E-01 1.15 7.54E-01 2.37E-01 1.39
34 singlet -70.778784 5.53 44592 224.258 2.70E-02 3.44E-02 -3.02E-01 -3.27E-01 4.46E-01
35 singlet -70.777102 5.57 44961 222.416 1.08E-02 -2.18E-02 2.37E-01 1.49E-01 2.82E-01
36 singlet -70.776881 5.58 45010 222.176 2.97E-03 1.05E-02 1.20E-01 8.39E-02 1.47E-01
37 singlet -70.776783 5.58 45031 222.071 6.78E-03 -3.61E-02 -8.23E-02 -2.03E-01 2.22E-01
38 singlet -70.775663 5.61 45277 220.865 1.82E-02 3.56E-01 5.15E-02 -5.78E-02 3.64E-01
39 singlet -70.774372 5.65 45560 219.491 5.84E-02 3.89E-01 -1.53E-01 -4.97E-01 6.49E-01
40 singlet -70.773986 5.66 45645 219.084 4.16E-03 -4.42E-03 -5.47E-03 1.73E-01 1.73E-01
41 singlet -70.772641 5.70 45940 217.676 7.72E-03 -2.07E-01 2.43E-02 -1.08E-01 2.35E-01
42 singlet -70.771824 5.72 46119 216.830 1.31E-02 1.43E-01 -1.16E-01 -2.43E-01 3.06E-01
43 singlet -70.771726 5.72 46141 216.728 9.41E-04 4.16E-02 4.71E-02 5.24E-02 8.19E-02
44 singlet -70.771410 5.73 46210 216.403 1.38E-02 -1.69E-01 -1.35E-01 -2.27E-01 3.14E-01
45 singlet -70.770569 5.75 46395 215.542 3.26E-03 9.18E-02 1.17E-01 3.25E-02 1.52E-01
46 singlet -70.769984 5.77 46523 214.948 1.75E-03 8.25E-03 -1.11E-01 -4.98E-03 1.11E-01
47 singlet -70.769209 5.79 46694 214.165 1.81E-02 1.70E-01 2.37E-01 2.06E-01 3.57E-01
48 singlet -70.768804 5.80 46782 213.758 1.30E-03 3.64E-03 -9.27E-02 2.37E-02 9.58E-02
49 singlet -70.768158 5.82 46924 213.112 5.65E-04 -5.50E-02 -2.47E-02 1.79E-02 6.30E-02
50 singlet -70.767878 5.83 46986 212.833 2.27E-03 6.32E-02 1.03E-01 3.47E-02 1.26E-01
51 singlet -70.767417 5.84 47087 212.376 1.48E-02 -2.04E-01 -2.44E-01 -4.08E-02 3.21E-01
52 singlet -70.766671 5.86 47250 211.640 5.10E-03 -1.53E-01 -6.53E-02 8.78E-02 1.88E-01
53 singlet -70.765563 5.89 47494 210.556 3.08E-02 4.14E-01 1.64E-01 1.22E-01 4.62E-01
54 singlet -70.764796 5.91 47662 209.813 4.18E-03 -1.63E-01 4.71E-02 -5.23E-03 1.70E-01
55 singlet -70.763339 5.95 47982 208.414 7.50E-03 -2.11E-01 1.64E-02 -7.99E-02 2.26E-01
56 singlet -70.763156 5.95 48022 208.241 9.38E-02 3.54E-01 6.53E-01 3.01E-01 8.02E-01
57 singlet -70.762395 5.97 48189 207.518 2.91E-02 -1.09E-01 3.74E-01 -2.16E-01 4.46E-01
58 singlet -70.761158 6.01 48460 206.356 5.99E-03 1.27E-01 -1.56E-01 -9.87E-03 2.01E-01
59 singlet -70.760832 6.02 48532 206.052 6.42E-02 3.18E-01 -4.87E-01 3.10E-01 6.60E-01
60 singlet -70.760243 6.03 48661 205.504 2.00E-02 1.65E-01 -3.28E-01 2.40E-02 3.68E-01
61 singlet -70.758992 6.07 48936 204.351 5.60E-04 2.66E-02 -3.37E-02 -4.38E-02 6.14E-02
62 singlet -70.758765 6.07 48986 204.143 3.93E-02 3.82E-01 -2.62E-01 2.21E-01 5.13E-01
63 singlet -70.758198 6.09 49110 203.626 1.98E-02 -6.08E-02 3.26E-01 1.49E-01 3.64E-01
64 singlet -70.758151 6.09 49120 203.584 1.63E-02 -1.29E-01 -3.04E-01 -7.02E-03 3.30E-01
65 singlet -70.757930 6.10 49169 203.383 2.24E-02 -2.17E-01 2.64E-01 -1.80E-01 3.87E-01
66 singlet -70.757430 6.11 49279 202.930 1.59E-02 6.89E-02 -2.52E-01 -1.94E-01 3.26E-01
67 singlet -70.756676 6.13 49444 202.251 6.21E-02 3.41E-01 -1.08E-01 5.34E-01 6.43E-01
68 singlet -70.756566 6.13 49468 202.152 3.11E-02 -3.74E-01 -2.29E-01 -1.20E-01 4.55E-01
69 singlet -70.756213 6.14 49546 201.836 2.42E-03 -6.85E-02 7.30E-02 7.79E-02 1.26E-01
70 singlet -70.756036 6.15 49585 201.677 1.68E-02 -2.12E-01 1.37E-01 -2.17E-01 3.34E-01
71 singlet -70.755788 6.15 49639 201.457 5.51E-02 -4.92E-02 -5.79E-01 -1.64E-01 6.04E-01
72 singlet -70.755316 6.17 49743 201.037 1.20E-02 -2.28E-01 -1.59E-01 4.15E-02 2.81E-01
73 singlet -70.754715 6.18 49875 200.505 3.18E-02 -3.53E-01 -2.33E-01 -1.75E-01 4.58E-01
74 singlet -70.752880 6.23 50277 198.900 9.87E-03 1.08E-01 -2.16E-01 -7.60E-02 2.54E-01
75 singlet -70.751346 6.28 50614 197.576 1.85E-02 2.04E-01 2.67E-01 8.63E-02 3.47E-01
76 singlet -70.750554 6.30 50788 196.900 6.75E-03 -8.24E-03 -1.62E-01 -1.31E-01 2.09E-01
77 singlet -70.750065 6.31 50895 196.485 4.01E-03 -5.68E-02 -1.07E-01 -1.05E-01 1.61E-01
78 singlet -70.749810 6.32 50951 196.269 6.20E-03 -2.50E-02 8.80E-02 -1.78E-01 2.00E-01
79 singlet -70.748488 6.35 51241 195.157 8.40E-03 -1.39E-03 -2.20E-01 -7.29E-02 2.32E-01
80 singlet -70.747697 6.37 51415 194.498 6.31E-03 6.79E-02 -1.85E-01 3.61E-02 2.01E-01
81 singlet -70.747676 6.38 51419 194.481 1.52E-03 4.70E-02 -6.91E-02 5.25E-02 9.87E-02
82 singlet -70.747257 6.39 51511 194.134 6.36E-03 1.19E-01 -9.96E-02 1.28E-01 2.01E-01
83 singlet -70.746487 6.41 51680 193.499 6.86E-03 -5.82E-02 1.68E-01 1.08E-01 2.09E-01
84 singlet -70.745993 6.42 51789 193.094 2.60E-03 4.31E-02 1.59E-02 1.20E-01 1.28E-01
85 singlet -70.745697 6.43 51854 192.852 9.83E-03 -7.95E-02 2.20E-01 8.60E-02 2.49E-01
86 singlet -70.744621 6.46 52090 191.978 2.74E-02 -4.48E-02 3.59E-01 2.04E-01 4.16E-01
87 singlet -70.744059 6.47 52213 191.524 2.09E-03 6.59E-04 1.09E-01 3.52E-02 1.14E-01
88 singlet -70.743853 6.48 52259 191.358 1.09E-02 2.78E-03 -1.70E-01 -2.00E-01 2.63E-01
89 singlet -70.743403 6.49 52357 190.998 2.64E-03 -5.04E-02 6.85E-02 9.67E-02 1.28E-01
90 singlet -70.743078 6.50 52429 190.737 4.80E-03 2.46E-03 -9.78E-02 -1.43E-01 1.73E-01
91 singlet -70.742860 6.51 52476 190.564 1.67E-02 6.42E-02 2.57E-01 1.86E-01 3.24E-01
92 singlet -70.742010 6.53 52663 189.888 3.92E-03 1.40E-01 1.29E-02 -6.88E-02 1.56E-01
93 singlet -70.741702 6.54 52731 189.645 2.73E-03 4.16E-02 2.54E-02 -1.21E-01 1.30E-01
94 singlet -70.740897 6.56 52907 189.012 1.05E-02 1.22E-01 1.36E-01 1.78E-01 2.56E-01
95 singlet -70.740215 6.58 53057 188.479 9.62E-03 -8.65E-02 -5.63E-02 2.21E-01 2.44E-01
96 singlet -70.739593 6.60 53193 187.995 2.05E-02 1.39E-01 -2.65E-01 -1.93E-01 3.56E-01
97 singlet -70.739286 6.60 53261 187.757 1.25E-02 -1.15E-01 -1.31E-02 2.52E-01 2.78E-01
98 singlet -70.739234 6.60 53272 187.717 1.62E-03 7.06E-02 7.09E-02 6.89E-03 1.00E-01
99 singlet -70.738678 6.62 53394 187.288 4.72E-03 4.00E-03 -1.60E-01 -5.88E-02 1.70E-01
100 singlet -70.738362 6.63 53464 187.045 2.19E-03 -6.91E-02 8.91E-02 2.84E-02 1.16E-01
101 singlet -70.738131 6.63 53514 186.868 7.72E-03 -2.02E-01 6.20E-02 4.99E-02 2.17E-01
102 singlet -70.737769 6.64 53594 186.591 3.05E-02 1.94E-01 3.38E-01 1.86E-01 4.32E-01
103 singlet -70.737081 6.66 53745 186.067 4.13E-02 5.38E-02 3.64E-01 3.42E-01 5.03E-01
104 singlet -70.736838 6.67 53798 185.882 5.94E-03 9.19E-03 1.87E-01 3.31E-02 1.90E-01
105 singlet -70.736758 6.67 53816 185.822 6.35E-03 9.80E-02 -1.61E-01 -5.58E-02 1.97E-01
106 singlet -70.736512 6.68 53870 185.636 1.58E-02 -1.65E-01 1.55E-01 2.12E-01 3.10E-01
107 singlet -70.736164 6.69 53946 185.373 5.56E-03 -3.99E-02 3.70E-02 1.76E-01 1.84E-01
108 singlet -70.735665 6.70 54056 184.997 3.88E-02 8.19E-02 1.76E-01 4.46E-01 4.86E-01
109 singlet -70.734899 6.72 54224 184.423 3.37E-02 -2.00E-01 1.81E-01 3.63E-01 4.52E-01
110 singlet -70.734740 6.73 54259 184.305 1.19E-01 1.33E-01 -7.99E-01 -2.55E-01 8.50E-01
111 singlet -70.734319 6.74 54351 183.992 9.99E-02 2.13E-01 -7.08E-01 -2.41E-01 7.77E-01
112 singlet -70.733766 6.75 54472 183.581 6.91E-03 -6.05E-02 1.83E-01 6.58E-02 2.04E-01
113 singlet -70.733489 6.76 54533 183.377 4.02E-03 -1.55E-01 -6.64E-03 -4.32E-03 1.55E-01
114 singlet -70.733427 6.76 54547 183.331 1.10E-02 4.80E-02 -1.43E-01 2.09E-01 2.58E-01
115 singlet -70.733233 6.77 54589 183.188 9.47E-02 2.27E-03 7.30E-01 1.94E-01 7.55E-01
116 singlet -70.733028 6.77 54634 183.037 1.30E-02 -2.05E-02 1.16E-01 2.54E-01 2.80E-01
117 singlet -70.732695 6.78 54707 182.793 7.64E-03 2.13E-01 1.62E-02 3.72E-03 2.14E-01
118 singlet -70.732530 6.79 54744 182.672 3.28E-02 1.35E-01 -4.09E-01 -1.07E-01 4.44E-01
119 singlet -70.732273 6.79 54800 182.483 2.41E-02 -1.26E-01 -3.51E-01 -7.78E-02 3.81E-01
120 singlet -70.731793 6.81 54905 182.133 2.24E-03 7.29E-02 3.79E-02 8.20E-02 1.16E-01
121 singlet -70.731608 6.81 54946 181.999 8.86E-02 6.34E-01 3.57E-01 -1.59E-02 7.28E-01
122 singlet -70.731238 6.82 55027 181.731 3.16E-02 3.40E-01 -1.40E-01 -2.33E-01 4.35E-01
123 singlet -70.730633 6.84 55160 181.293 1.04E-01 7.38E-02 7.83E-01 6.07E-02 7.89E-01
124 singlet -70.730422 6.84 55206 181.141 5.91E-03 1.67E-01 7.49E-02 3.93E-02 1.87E-01
125 singlet -70.729582 6.87 55391 180.538 2.92E-02 -1.20E-01 3.26E-01 2.28E-01 4.16E-01
126 singlet -70.729336 6.87 55445 180.362 2.40E-02 1.99E-01 1.47E-01 -2.84E-01 3.77E-01
127 singlet -70.728486 6.90 55631 179.758 4.94E-03 -9.58E-02 1.40E-01 1.43E-02 1.71E-01
128 singlet -70.728362 6.90 55658 179.670 1.63E-02 -2.14E-01 1.91E-01 -1.18E-01 3.10E-01
129 singlet -70.727944 6.91 55750 179.374 2.91E-02 1.14E-01 -3.37E-01 2.12E-01 4.14E-01
130 singlet -70.727608 6.92 55824 179.137 1.67E-02 -1.48E-01 2.69E-01 -6.64E-02 3.14E-01
131 singlet -70.726515 6.95 56064 178.370 1.08E-01 -2.37E-01 6.55E-01 -3.85E-01 7.96E-01
132 singlet -70.726172 6.96 56139 178.131 2.00E-02 -1.24E-01 -1.88E-01 2.58E-01 3.43E-01
133 singlet -70.725909 6.97 56197 177.948 6.64E-02 3.01E-01 -5.32E-01 1.22E-01 6.23E-01
134 singlet -70.725408 6.98 56307 177.601 2.34E-02 1.98E-01 -2.69E-01 1.58E-01 3.70E-01
135 singlet -70.725017 6.99 56392 177.331 3.58E-03 -6.39E-02 -1.21E-01 4.59E-02 1.44E-01
136 singlet -70.724818 7.00 56436 177.194 2.83E-02 -3.15E-01 -2.35E-01 -1.01E-01 4.06E-01
137 singlet -70.724444 7.01 56518 176.936 2.42E-02 1.67E-01 -3.31E-01 5.68E-02 3.76E-01
138 singlet -70.723985 7.02 56619 176.621 6.94E-03 2.66E-02 1.20E-01 -1.58E-01 2.00E-01
139 singlet -70.723669 7.03 56688 176.405 1.32E-03 -7.93E-02 -1.54E-02 3.37E-02 8.75E-02
140 singlet -70.722939 7.05 56849 175.908 1.08E-02 -9.44E-02 -2.01E-02 2.30E-01 2.50E-01
141 singlet -70.722872 7.05 56863 175.863 1.28E-02 -2.26E-01 -8.72E-02 1.24E-01 2.72E-01
142 singlet -70.722457 7.06 56954 175.581 2.26E-03 9.20E-04 -1.11E-01 2.74E-02 1.14E-01
143 singlet -70.722019 7.07 57050 175.286 2.39E-01 -2.58E-01 1.01 -5.37E-01 1.17
144 singlet -70.721465 7.09 57172 174.912 5.56E-03 -1.70E-02 -7.87E-02 1.59E-01 1.78E-01
145 singlet -70.721404 7.09 57185 174.872 2.17E-02 -1.70E-01 1.38E-01 -2.77E-01 3.53E-01
146 singlet -70.721104 7.10 57251 174.670 7.39E-03 1.05E-01 1.27E-01 1.23E-01 2.06E-01
147 singlet -70.721029 7.10 57268 174.620 4.62E-03 -1.26E-01 -9.34E-02 4.30E-02 1.63E-01
148 singlet -70.720883 7.10 57300 174.523 1.80E-02 -1.29E-02 -2.91E-01 1.35E-01 3.21E-01
149 singlet -70.720260 7.12 57437 174.107 5.51E-03 -2.46E-02 -1.59E-01 7.54E-02 1.77E-01
150 singlet -70.720196 7.12 57450 174.065 1.05E-02 -1.14E-01 -4.91E-02 2.12E-01 2.46E-01
151 singlet -70.719615 7.14 57578 173.679 6.80E-03 -2.06E-03 1.95E-01 2.91E-02 1.97E-01
152 singlet -70.719118 7.15 57687 173.351 2.29E-02 1.34E-01 -3.31E-01 -5.43E-02 3.62E-01
153 singlet -70.718841 7.16 57748 173.168 2.04E-02 1.12E-01 -3.10E-01 -8.64E-02 3.41E-01
154 singlet -70.718488 7.17 57825 172.936 4.65E-03 3.12E-02 -9.64E-02 1.27E-01 1.62E-01
155 singlet -70.718230 7.18 57882 172.767 2.55E-02 -3.05E-01 2.27E-01 -1.16E-02 3.81E-01
156 singlet -70.717544 7.20 58033 172.319 3.20E-02 6.75E-02 -1.53E-01 3.92E-01 4.26E-01
157 singlet -70.717461 7.20 58051 172.265 1.45E-02 1.12E-01 -2.64E-01 2.79E-03 2.87E-01
158 singlet -70.717264 7.20 58094 172.137 3.31E-03 -6.06E-02 -5.82E-02 -1.08E-01 1.37E-01
159 singlet -70.716956 7.21 58162 171.936 7.20E-02 3.35E-01 -5.31E-01 1.10E-01 6.38E-01
160 singlet -70.716600 7.22 58240 171.706 5.39E-03 1.15E-01 -6.51E-03 1.30E-01 1.74E-01
161 singlet -70.716430 7.23 58277 171.596 8.38E-03 5.47E-03 1.74E-01 -1.30E-01 2.17E-01
162 singlet -70.715909 7.24 58391 171.260 2.74E-02 1.12E-01 -2.49E-01 2.82E-01 3.93E-01
163 singlet -70.715607 7.25 58458 171.066 1.00E-02 9.52E-02 -1.88E-01 1.09E-01 2.37E-01
164 singlet -70.715396 7.25 58504 170.930 1.95E-02 -1.29E-01 3.03E-01 3.63E-02 3.31E-01
165 singlet -70.715329 7.26 58519 170.887 3.43E-03 7.83E-02 -8.47E-02 7.75E-02 1.39E-01
166 singlet -70.715208 7.26 58545 170.810 1.15E-01 -6.88E-02 6.99E-01 -3.93E-01 8.06E-01
167 singlet -70.714645 7.27 58669 170.450 6.29E-03 -4.03E-02 1.72E-01 6.24E-02 1.87E-01
168 singlet -70.714411 7.28 58720 170.301 1.21E-02 -8.00E-02 -3.17E-02 2.45E-01 2.60E-01
169 singlet -70.713812 7.30 58852 169.920 3.41E-02 -1.96E-01 3.85E-01 -5.92E-02 4.37E-01
170 singlet -70.713589 7.30 58901 169.779 1.25E-02 2.39E-01 6.71E-02 9.08E-02 2.64E-01
171 singlet -70.713325 7.31 58959 169.612 1.83E-02 -2.24E-01 -2.21E-01 5.55E-02 3.20E-01
172 singlet -70.713160 7.31 58995 169.508 2.42E-02 1.45E-01 -2.57E-01 2.19E-01 3.68E-01
173 singlet -70.713029 7.32 59023 169.426 1.44E-03 5.26E-02 -7.18E-02 -1.16E-02 8.98E-02
174 singlet -70.712932 7.32 59045 169.365 5.76E-03 -1.79E-02 -1.69E-01 -5.45E-02 1.79E-01
175 singlet -70.712812 7.32 59071 169.289 7.60E-03 -5.07E-02 1.98E-01 1.77E-02 2.05E-01
176 singlet -70.712207 7.34 59204 168.909 2.84E-03 7.26E-02 8.98E-02 4.96E-02 1.25E-01
177 singlet -70.712061 7.34 59236 168.818 6.91E-03 -1.63E-01 -1.07E-01 -8.18E-03 1.96E-01
178 singlet -70.711745 7.35 59305 168.621 3.00E-02 -3.90E-02 -3.40E-01 2.23E-01 4.08E-01
179 singlet -70.711261 7.37 59412 168.319 5.89E-03 -5.55E-02 -8.96E-02 -1.46E-01 1.80E-01
180 singlet -70.710927 7.38 59485 168.112 9.28E-02 -5.31E-01 3.37E-01 -3.42E-01 7.17E-01
181 singlet -70.710370 7.39 59607 167.767 1.60E-02 2.24E-01 1.90E-01 -4.57E-02 2.97E-01
182 singlet -70.710057 7.40 59676 167.574 1.21E-02 -1.69E-02 -2.46E-01 7.93E-02 2.59E-01
183 singlet -70.709959 7.40 59697 167.514 7.41E-02 5.19E-01 3.61E-01 9.43E-02 6.39E-01
184 singlet -70.709820 7.41 59728 167.428 1.86E-03 -7.11E-02 1.56E-02 -7.03E-02 1.01E-01
185 singlet -70.709568 7.41 59783 167.273 5.74E-03 9.56E-02 1.15E-01 -9.54E-02 1.77E-01
186 singlet -70.709038 7.43 59899 166.948 2.39E-03 6.05E-02 -8.69E-02 4.42E-02 1.14E-01
187 singlet -70.708286 7.45 60064 166.490 8.76E-03 1.13E-01 -6.25E-02 1.76E-01 2.19E-01
188 singlet -70.707509 7.47 60235 166.018 9.04E-03 1.86E-01 1.14E-01 4.22E-02 2.22E-01
189 singlet -70.707498 7.47 60237 166.011 1.65E-03 2.64E-02 6.71E-02 -6.19E-02 9.50E-02
190 singlet -70.707215 7.48 60299 165.841 6.38E-03 1.12E-01 1.08E-01 1.02E-01 1.86E-01
191 singlet -70.706920 7.48 60364 165.663 1.60E-03 9.06E-02 -1.00E-02 -2.10E-02 9.35E-02
192 singlet -70.706444 7.50 60469 165.376 2.73E-03 -6.77E-02 -3.99E-02 -9.32E-02 1.21E-01
193 singlet -70.706096 7.51 60545 165.168 8.59E-03 1.27E-01 -8.12E-02 -1.54E-01 2.16E-01
194 singlet -70.705995 7.51 60567 165.107 1.62E-03 -1.16E-02 -9.14E-02 1.80E-02 9.39E-02
195 singlet -70.705746 7.52 60622 164.959 3.47E-03 -6.36E-02 3.19E-02 -1.17E-01 1.37E-01
196 singlet -70.705669 7.52 60639 164.913 7.87E-03 -5.04E-02 1.84E-01 -7.96E-02 2.06E-01
197 singlet -70.704915 7.54 60804 164.464 1.21E-02 1.42E-01 -2.03E-01 -6.05E-02 2.56E-01
198 singlet -70.704661 7.55 60860 164.313 2.22E-02 -2.48E-01 2.19E-01 1.00E-01 3.46E-01
199 singlet -70.703809 7.57 61047 163.810 8.92E-03 -1.74E-01 -1.33E-01 -7.40E-03 2.19E-01
200 singlet -70.703743 7.57 61061 163.771 3.93E-03 -1.31E-01 1.43E-02 -6.14E-02 1.45E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.96Osc. strength : 3.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8349 104a -1.3821 35.63
100a -6.8349 105a -1.1693 24.93
100a -6.8349 106a -1.1184 9.41
100a -6.8349 107a -1.0766 3.62
101a -6.8087 104a -1.3821 17.01
101a -6.8087 105a -1.1693 1.05
101a -6.8087 106a -1.1184 1.58
102a -6.4525 104a -1.3821 1.67

2 singlet∆E (eV): 3.97Osc. strength : 1.57E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 104a -1.3821 1.9
100a -6.8349 104a -1.3821 14.52
100a -6.8349 107a -1.0766 1.57
101a -6.8087 104a -1.3821 33.12
101a -6.8087 105a -1.1693 26.14
101a -6.8087 107a -1.0766 18.03

3 singlet∆E (eV): 4.33Osc. strength : 2.91E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 1.4
102a -6.4525 104a -1.3821 3.82
103a -6.3924 104a -1.3821 89.46

4 singlet∆E (eV): 4.43Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.4525 104a -1.3821 20.97
102a -6.4525 106a -1.1184 3.03
103a -6.3924 105a -1.1693 29.6
103a -6.3924 106a -1.1184 28.23
103a -6.3924 107a -1.0766 11.96

5 singlet∆E (eV): 4.45Osc. strength : 7.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.4525 104a -1.3821 66.88
102a -6.4525 105a -1.1693 1.7
102a -6.4525 107a -1.0766 1.14
103a -6.3924 104a -1.3821 5.3
103a -6.3924 105a -1.1693 2.15
103a -6.3924 106a -1.1184 15.16
103a -6.3924 107a -1.0766 2.18

6 singlet∆E (eV): 4.50Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.4525 105a -1.1693 38.02
102a -6.4525 106a -1.1184 38.99
102a -6.4525 107a -1.0766 10.93
103a -6.3924 105a -1.1693 5.06

7 singlet∆E (eV): 4.57Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -6.4525 105a -1.1693 2.69
102a -6.4525 106a -1.1184 2.83
102a -6.4525 107a -1.0766 6.74
103a -6.3924 105a -1.1693 15.43
103a -6.3924 106a -1.1184 41.91
103a -6.3924 107a -1.0766 26.12

8 singlet∆E (eV): 4.65Osc. strength : 1.83E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 104a -1.3821 1.05
102a -6.4525 106a -1.1184 6.44
102a -6.4525 107a -1.0766 2.57
103a -6.3924 105a -1.1693 40.19
103a -6.3924 106a -1.1184 4.96
103a -6.3924 107a -1.0766 38.02

9 singlet∆E (eV): 4.71Osc. strength : 3.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 104a -1.3821 3.7
102a -6.4525 105a -1.1693 48.08
102a -6.4525 106a -1.1184 10.95
102a -6.4525 107a -1.0766 26.96
102a -6.4525 108a -0.8085 4.04

10 singlet∆E (eV): 4.75Osc. strength : 7.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 1.21
96a -7.7416 106a -1.1184 1.3
97a -7.4124 108a -0.8085 1.47
98a -7.3988 108a -0.8085 1.08
99a -6.8598 105a -1.1693 5.54
99a -6.8598 106a -1.1184 10.24
99a -6.8598 107a -1.0766 4.74
100a -6.8349 105a -1.1693 1.5
100a -6.8349 106a -1.1184 3.25
100a -6.8349 107a -1.0766 1.05

11 singlet∆E (eV): 4.81Osc. strength : 1.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 104a -1.3821 18.33
99a -6.8598 107a -1.0766 1.12
100a -6.8349 104a -1.3821 2.72
100a -6.8349 105a -1.1693 3.74
100a -6.8349 106a -1.1184 9.55
100a -6.8349 107a -1.0766 3.37
100a -6.8349 108a -0.8085 3.71
101a -6.8087 108a -0.8085 1.2
102a -6.4525 106a -1.1184 13.46
102a -6.4525 107a -1.0766 9.74

12 singlet∆E (eV): 4.82Osc. strength : 7.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3988 107a -1.0766 1.06
99a -6.8598 104a -1.3821 6.46
99a -6.8598 106a -1.1184 1.43
100a -6.8349 105a -1.1693 7.23
100a -6.8349 106a -1.1184 15.84
100a -6.8349 107a -1.0766 7.6
100a -6.8349 108a -0.8085 6.44
101a -6.8087 105a -1.1693 1.09
101a -6.8087 106a -1.1184 2.96
101a -6.8087 107a -1.0766 1.1

13 singlet∆E (eV): 4.83Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -6.8349 108a -0.8085 6.15
101a -6.8087 105a -1.1693 18.28
101a -6.8087 106a -1.1184 32.28
101a -6.8087 107a -1.0766 12.36
101a -6.8087 108a -0.8085 15.62
102a -6.4525 108a -0.8085 8.73

14 singlet∆E (eV): 4.87Osc. strength : 7.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 105a -1.1693 2.11
99a -6.8598 108a -0.8085 1.02
100a -6.8349 105a -1.1693 5.3
100a -6.8349 106a -1.1184 10.5
100a -6.8349 107a -1.0766 4.17
100a -6.8349 108a -0.8085 1.07
101a -6.8087 105a -1.1693 1.65
101a -6.8087 106a -1.1184 1.72
101a -6.8087 108a -0.8085 4.94
102a -6.4525 106a -1.1184 2.37

15 singlet∆E (eV): 4.91Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3988 106a -1.1184 1.33
99a -6.8598 104a -1.3821 4.3
99a -6.8598 105a -1.1693 21.84
99a -6.8598 106a -1.1184 24.41
99a -6.8598 107a -1.0766 4
101a -6.8087 108a -0.8085 1.27
102a -6.4525 108a -0.8085 14.89
102a -6.4525 111a -0.3029 3.69
103a -6.3924 108a -0.8085 10.32
103a -6.3924 109a -0.6400 2.3

16 singlet∆E (eV): 4.93Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 1.58
97a -7.4124 106a -1.1184 1.99
97a -7.4124 107a -1.0766 4.59
98a -7.3988 104a -1.3821 3.2
98a -7.3988 106a -1.1184 5.68
98a -7.3988 107a -1.0766 4.35
99a -6.8598 104a -1.3821 19.28
99a -6.8598 105a -1.1693 7.21
99a -6.8598 107a -1.0766 4.96
100a -6.8349 104a -1.3821 1.25

17 singlet∆E (eV): 4.95Osc. strength : 3.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 106a -1.1184 3.07
99a -6.8598 107a -1.0766 1.84
99a -6.8598 110a -0.5139 4.35
102a -6.4525 109a -0.6400 14.4
103a -6.3924 108a -0.8085 1.1
103a -6.3924 109a -0.6400 67.49
103a -6.3924 110a -0.5139 1.59

18 singlet∆E (eV): 5.04Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 104a -1.3821 2.6
99a -6.8598 106a -1.1184 4.99
99a -6.8598 107a -1.0766 4.56
99a -6.8598 108a -0.8085 1.46
99a -6.8598 109a -0.6400 9.06
100a -6.8349 109a -0.6400 1.03
102a -6.4525 109a -0.6400 9
102a -6.4525 110a -0.5139 5.17
103a -6.3924 110a -0.5139 54.06

19 singlet∆E (eV): 5.10Osc. strength : 6.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 105a -1.1693 11.54
99a -6.8598 106a -1.1184 19.08
99a -6.8598 108a -0.8085 3.11
99a -6.8598 109a -0.6400 1.4
100a -6.8349 104a -1.3821 3.77
100a -6.8349 105a -1.1693 4.38
100a -6.8349 106a -1.1184 2.46
101a -6.8087 104a -1.3821 14.96
101a -6.8087 105a -1.1693 16.06
101a -6.8087 106a -1.1184 1.75

20 singlet∆E (eV): 5.11Osc. strength : 6.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 106a -1.1184 1.98
98a -7.3988 107a -1.0766 1.59
99a -6.8598 104a -1.3821 6.69
99a -6.8598 105a -1.1693 2.13
99a -6.8598 106a -1.1184 4.73
99a -6.8598 107a -1.0766 1.93
99a -6.8598 108a -0.8085 10.68
100a -6.8349 104a -1.3821 1.56
100a -6.8349 105a -1.1693 14.5
101a -6.8087 104a -1.3821 22.75

21 singlet∆E (eV): 5.11Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 105a -1.1693 8.35
99a -6.8598 106a -1.1184 7.88
100a -6.8349 104a -1.3821 28.22
100a -6.8349 105a -1.1693 16.62
100a -6.8349 106a -1.1184 6.5
100a -6.8349 107a -1.0766 1.41
101a -6.8087 104a -1.3821 1.77
101a -6.8087 105a -1.1693 16.1
101a -6.8087 106a -1.1184 1.11
101a -6.8087 107a -1.0766 1.7

22 singlet∆E (eV): 5.12Osc. strength : 8.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 106a -1.1184 2.34
98a -7.3988 107a -1.0766 1.52
99a -6.8598 105a -1.1693 21.83
99a -6.8598 106a -1.1184 3.49
99a -6.8598 107a -1.0766 7.37
99a -6.8598 108a -0.8085 19.07
100a -6.8349 104a -1.3821 6.89
100a -6.8349 105a -1.1693 8.84
100a -6.8349 109a -0.6400 1.91
101a -6.8087 104a -1.3821 6.04

23 singlet∆E (eV): 5.16Osc. strength : 1.64E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 107a -1.0766 1.31
99a -6.8598 104a -1.3821 6.11
99a -6.8598 105a -1.1693 2.7
99a -6.8598 106a -1.1184 2.11
99a -6.8598 107a -1.0766 35.84
100a -6.8349 105a -1.1693 3.79
100a -6.8349 107a -1.0766 4.79
102a -6.4525 106a -1.1184 3.84
102a -6.4525 107a -1.0766 4.66
102a -6.4525 109a -0.6400 15.22

24 singlet∆E (eV): 5.18Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 105a -1.1693 1.62
98a -7.3988 106a -1.1184 1.46
99a -6.8598 104a -1.3821 8.72
99a -6.8598 105a -1.1693 1.67
99a -6.8598 106a -1.1184 2.39
99a -6.8598 107a -1.0766 16.64
99a -6.8598 108a -0.8085 32.46
100a -6.8349 108a -0.8085 1.96
100a -6.8349 110a -0.5139 1.25
101a -6.8087 105a -1.1693 1

25 singlet∆E (eV): 5.21Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 105a -1.1693 2.26
99a -6.8598 107a -1.0766 2.36
99a -6.8598 108a -0.8085 5.07
100a -6.8349 105a -1.1693 2.44
100a -6.8349 110a -0.5139 2.01
101a -6.8087 105a -1.1693 5.98
101a -6.8087 106a -1.1184 30.68
101a -6.8087 107a -1.0766 31.43
101a -6.8087 109a -0.6400 5.47
101a -6.8087 110a -0.5139 4.34

26 singlet∆E (eV): 5.23Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 1.82
99a -6.8598 105a -1.1693 1.59
99a -6.8598 106a -1.1184 5.29
99a -6.8598 107a -1.0766 1.76
100a -6.8349 106a -1.1184 16.73
100a -6.8349 107a -1.0766 37.29
100a -6.8349 109a -0.6400 16.64
100a -6.8349 110a -0.5139 3.04
101a -6.8087 110a -0.5139 3.4
102a -6.4525 110a -0.5139 1.18

27 singlet∆E (eV): 5.26Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 104a -1.3821 4.33
100a -6.8349 106a -1.1184 2.01
100a -6.8349 107a -1.0766 5.09
101a -6.8087 107a -1.0766 1.05
102a -6.4525 106a -1.1184 2.55
102a -6.4525 107a -1.0766 2.5
102a -6.4525 109a -0.6400 44.23
102a -6.4525 112a -0.0390 1.6
103a -6.3924 107a -1.0766 1.03
103a -6.3924 109a -0.6400 13.34

28 singlet∆E (eV): 5.36Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 1.41
98a -7.3988 104a -1.3821 3.61
99a -6.8598 104a -1.3821 1.52
99a -6.8598 107a -1.0766 1.53
99a -6.8598 109a -0.6400 2.36
100a -6.8349 106a -1.1184 4.75
100a -6.8349 107a -1.0766 6.1
100a -6.8349 109a -0.6400 9.81
100a -6.8349 110a -0.5139 1.06
101a -6.8087 110a -0.5139 2.21

29 singlet∆E (eV): 5.37Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 6.04
98a -7.3988 104a -1.3821 4.75
100a -6.8349 106a -1.1184 4.7
100a -6.8349 107a -1.0766 5.37
100a -6.8349 109a -0.6400 25.58
100a -6.8349 110a -0.5139 3.66
101a -6.8087 110a -0.5139 5.25
102a -6.4525 110a -0.5139 26.22
103a -6.3924 109a -0.6400 2.49
103a -6.3924 110a -0.5139 7.07

30 singlet∆E (eV): 5.38Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 4.33
97a -7.4124 105a -1.1693 1.23
98a -7.3988 104a -1.3821 2.25
100a -6.8349 110a -0.5139 9.42
101a -6.8087 105a -1.1693 1.73
101a -6.8087 106a -1.1184 10.7
101a -6.8087 107a -1.0766 3.49
101a -6.8087 108a -0.8085 1.97
101a -6.8087 109a -0.6400 31.08
101a -6.8087 110a -0.5139 19.86

31 singlet∆E (eV): 5.39Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 1.21
99a -6.8598 108a -0.8085 1.54
100a -6.8349 106a -1.1184 3.27
100a -6.8349 107a -1.0766 3.64
100a -6.8349 108a -0.8085 3.24
101a -6.8087 105a -1.1693 1.36
101a -6.8087 106a -1.1184 8.56
101a -6.8087 107a -1.0766 10.24
101a -6.8087 108a -0.8085 60.89

32 singlet∆E (eV): 5.44Osc. strength : 5.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 7.29
98a -7.3988 104a -1.3821 5.76
99a -6.8598 108a -0.8085 1.83
100a -6.8349 106a -1.1184 2.52
100a -6.8349 107a -1.0766 10.44
100a -6.8349 108a -0.8085 52.74
100a -6.8349 109a -0.6400 3.65
101a -6.8087 106a -1.1184 2.21
101a -6.8087 107a -1.0766 1.59
101a -6.8087 108a -0.8085 4.22

33 singlet∆E (eV): 5.44Osc. strength : 2.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 27.73
98a -7.3988 104a -1.3821 22.09
99a -6.8598 108a -0.8085 1.46
100a -6.8349 106a -1.1184 3.31
100a -6.8349 108a -0.8085 16.58
100a -6.8349 109a -0.6400 7.45
101a -6.8087 107a -1.0766 2.18
101a -6.8087 109a -0.6400 2.52
101a -6.8087 110a -0.5139 5.32
103a -6.3924 104a -1.3821 1.16

34 singlet∆E (eV): 5.53Osc. strength : 2.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 105a -1.1693 1.96
97a -7.4124 110a -0.5139 1.42
98a -7.3988 105a -1.1693 1.48
98a -7.3988 110a -0.5139 1.08
99a -6.8598 109a -0.6400 56.92
99a -6.8598 114a 0.2087 1.02
100a -6.8349 109a -0.6400 1.12
102a -6.4525 109a -0.6400 1.32
102a -6.4525 110a -0.5139 8.07
102a -6.4525 112a -0.0390 1.04

35 singlet∆E (eV): 5.57Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 13.51
97a -7.4124 105a -1.1693 1.7
98a -7.3988 104a -1.3821 16.08
98a -7.3988 106a -1.1184 1.17
102a -6.4525 111a -0.3029 7.22
103a -6.3924 111a -0.3029 56.65

36 singlet∆E (eV): 5.58Osc. strength : 2.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 104a -1.3821 24
97a -7.4124 105a -1.1693 1.24
97a -7.4124 106a -1.1184 2.06
98a -7.3988 104a -1.3821 30.85
98a -7.3988 105a -1.1693 1.1
98a -7.3988 106a -1.1184 1.91
98a -7.3988 107a -1.0766 1.25
102a -6.4525 111a -0.3029 13.7
103a -6.3924 111a -0.3029 22.1

37 singlet∆E (eV): 5.58Osc. strength : 6.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 104a -1.3821 2.57
97a -7.4124 105a -1.1693 28
97a -7.4124 106a -1.1184 9.02
97a -7.4124 107a -1.0766 1.72
98a -7.3988 105a -1.1693 24.92
98a -7.3988 106a -1.1184 5.79
98a -7.3988 107a -1.0766 2.14
99a -6.8598 108a -0.8085 9.96
99a -6.8598 109a -0.6400 2.05
101a -6.8087 109a -0.6400 2.08

38 singlet∆E (eV): 5.61Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 104a -1.3821 1.41
97a -7.4124 106a -1.1184 6.34
97a -7.4124 109a -0.6400 3.36
98a -7.3988 106a -1.1184 6.12
98a -7.3988 109a -0.6400 2.5
99a -6.8598 110a -0.5139 40.16
100a -6.8349 110a -0.5139 1.62
102a -6.4525 109a -0.6400 2.83
102a -6.4525 112a -0.0390 7.02
103a -6.3924 110a -0.5139 1.36

39 singlet∆E (eV): 5.65Osc. strength : 5.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 104a -1.3821 13.11
97a -7.4124 105a -1.1693 2.45
97a -7.4124 106a -1.1184 12.82
97a -7.4124 107a -1.0766 1.18
98a -7.3988 105a -1.1693 1.62
98a -7.3988 106a -1.1184 10.03
98a -7.3988 107a -1.0766 1.13
99a -6.8598 112a -0.0390 1.06
102a -6.4525 109a -0.6400 1.47
102a -6.4525 112a -0.0390 29.48

40 singlet∆E (eV): 5.66Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 104a -1.3821 19.83
97a -7.4124 106a -1.1184 1.56
97a -7.4124 107a -1.0766 6.38
98a -7.3988 106a -1.1184 3.2
98a -7.3988 107a -1.0766 2.8
99a -6.8598 104a -1.3821 1.15
99a -6.8598 109a -0.6400 1.01
99a -6.8598 110a -0.5139 15.47
102a -6.4525 112a -0.0390 28.04
103a -6.3924 112a -0.0390 1.16

41 singlet∆E (eV): 5.70Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 104a -1.3821 29.27
97a -7.4124 105a -1.1693 6.66
97a -7.4124 106a -1.1184 14.13
97a -7.4124 107a -1.0766 6.77
98a -7.3988 105a -1.1693 5.47
98a -7.3988 106a -1.1184 11.32
98a -7.3988 107a -1.0766 4.72
99a -6.8598 110a -0.5139 6.16
102a -6.4525 112a -0.0390 3.29
103a -6.3924 112a -0.0390 1.11

42 singlet∆E (eV): 5.72Osc. strength : 1.31E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 109a -0.6400 13.06
99a -6.8598 112a -0.0390 1.14
99a -6.8598 114a 0.2087 1.56
102a -6.4525 113a 0.0442 3.07
103a -6.3924 112a -0.0390 19.51
103a -6.3924 113a 0.0442 52.06

43 singlet∆E (eV): 5.72Osc. strength : 9.41E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 105a -1.1693 24.65
97a -7.4124 106a -1.1184 13.67
97a -7.4124 107a -1.0766 4.43
98a -7.3988 105a -1.1693 37.06
98a -7.3988 106a -1.1184 17.33
98a -7.3988 107a -1.0766 1.4

44 singlet∆E (eV): 5.73Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 104a -1.3821 20.51
97a -7.4124 105a -1.1693 6.73
97a -7.4124 107a -1.0766 24.59
98a -7.3988 105a -1.1693 1.84
98a -7.3988 107a -1.0766 20.47
101a -6.8087 109a -0.6400 1.23
102a -6.4525 112a -0.0390 1.36
103a -6.3924 112a -0.0390 1.73
103a -6.3924 113a 0.0442 1.85
103a -6.3924 114a 0.2087 2.73

45 singlet∆E (eV): 5.75Osc. strength : 3.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 104a -1.3821 1.02
96a -7.7416 105a -1.1693 1.17
97a -7.4124 106a -1.1184 1.29
97a -7.4124 107a -1.0766 4.98
97a -7.4124 109a -0.6400 1.39
98a -7.3988 106a -1.1184 1.03
98a -7.3988 107a -1.0766 3.75
99a -6.8598 110a -0.5139 6.06
99a -6.8598 112a -0.0390 1.3
99a -6.8598 113a 0.0442 2.98

46 singlet∆E (eV): 5.77Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 105a -1.1693 1.35
92a -8.8078 106a -1.1184 6.06
92a -8.8078 107a -1.0766 3.51
92a -8.8078 108a -0.8085 4.09
93a -8.7463 106a -1.1184 1.41
94a -8.5263 105a -1.1693 1.34
94a -8.5263 106a -1.1184 4.66
94a -8.5263 107a -1.0766 2.01
94a -8.5263 108a -0.8085 5.01
95a -8.3890 105a -1.1693 4.78

47 singlet∆E (eV): 5.79Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 107a -1.0766 1.44
98a -7.3988 107a -1.0766 1.32
99a -6.8598 109a -0.6400 2.7
99a -6.8598 110a -0.5139 2.1
100a -6.8349 109a -0.6400 7.84
100a -6.8349 110a -0.5139 2.64
101a -6.8087 109a -0.6400 37.12
101a -6.8087 110a -0.5139 34.94
102a -6.4525 113a 0.0442 2.03

48 singlet∆E (eV): 5.80Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 104a -1.3821 1.4
94a -8.5263 105a -1.1693 2.25
94a -8.5263 106a -1.1184 8.29
94a -8.5263 107a -1.0766 5.42
94a -8.5263 108a -0.8085 8.58
95a -8.3890 108a -0.8085 1.21
99a -6.8598 113a 0.0442 1.3
102a -6.4525 113a 0.0442 35.63
102a -6.4525 115a 0.3389 4.03
103a -6.3924 112a -0.0390 5.02

49 singlet∆E (eV): 5.82Osc. strength : 5.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 108a -0.8085 1.4
94a -8.5263 104a -1.3821 2.64
94a -8.5263 105a -1.1693 3.62
94a -8.5263 106a -1.1184 13.59
94a -8.5263 107a -1.0766 9.41
94a -8.5263 108a -0.8085 14.68
95a -8.3890 108a -0.8085 1.88
97a -7.4124 105a -1.1693 1.18
98a -7.3988 105a -1.1693 1.68
98a -7.3988 106a -1.1184 2.24

50 singlet∆E (eV): 5.83Osc. strength : 2.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 106a -1.1184 1.37
94a -8.5263 108a -0.8085 1.74
97a -7.4124 105a -1.1693 12.62
97a -7.4124 106a -1.1184 11.93
97a -7.4124 107a -1.0766 19.41
98a -7.3988 105a -1.1693 14.65
98a -7.3988 106a -1.1184 13.16
98a -7.3988 107a -1.0766 16.65

51 singlet∆E (eV): 5.84Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 108a -0.8085 1.08
95a -8.3890 106a -1.1184 1.2
96a -7.7416 105a -1.1693 52.55
97a -7.4124 108a -0.8085 5.01
97a -7.4124 109a -0.6400 1.22
98a -7.3988 108a -0.8085 3.48
99a -6.8598 105a -1.1693 1.15
99a -6.8598 110a -0.5139 1.95
100a -6.8349 110a -0.5139 5.64
102a -6.4525 112a -0.0390 1.85

52 singlet∆E (eV): 5.86Osc. strength : 5.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 105a -1.1693 2.37
99a -6.8598 110a -0.5139 3.24
100a -6.8349 109a -0.6400 14.1
100a -6.8349 110a -0.5139 59.22
101a -6.8087 109a -0.6400 3.06
101a -6.8087 110a -0.5139 8.93
103a -6.3924 114a 0.2087 1.08

53 singlet∆E (eV): 5.89Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 105a -1.1693 13.6
97a -7.4124 108a -0.8085 3.11
97a -7.4124 109a -0.6400 1.96
98a -7.3988 108a -0.8085 2.42
98a -7.3988 109a -0.6400 1.44
99a -6.8598 110a -0.5139 2.54
99a -6.8598 112a -0.0390 1.98
99a -6.8598 115a 0.3389 1.08
102a -6.4525 112a -0.0390 4.85
102a -6.4525 113a 0.0442 4.2

54 singlet∆E (eV): 5.91Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 105a -1.1693 3.22
96a -7.7416 106a -1.1184 56.08
96a -7.7416 107a -1.0766 11.55
96a -7.7416 109a -0.6400 1.96
97a -7.4124 108a -0.8085 5.18
97a -7.4124 110a -0.5139 2.52
98a -7.3988 108a -0.8085 4.11
98a -7.3988 110a -0.5139 1.79
99a -6.8598 106a -1.1184 2.12

55 singlet∆E (eV): 5.95Osc. strength : 7.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 105a -1.1693 1.2
96a -7.7416 106a -1.1184 6.92
96a -7.7416 107a -1.0766 39.07
96a -7.7416 109a -0.6400 4.76
97a -7.4124 108a -0.8085 6.16
97a -7.4124 109a -0.6400 5.43
97a -7.4124 110a -0.5139 2.92
98a -7.3988 108a -0.8085 5.02
98a -7.3988 109a -0.6400 4.19
98a -7.3988 110a -0.5139 2.08

56 singlet∆E (eV): 5.95Osc. strength : 9.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3890 111a -0.3029 2.63
97a -7.4124 106a -1.1184 3.29
97a -7.4124 107a -1.0766 6.54
98a -7.3988 106a -1.1184 3.55
98a -7.3988 107a -1.0766 10.07
99a -6.8598 111a -0.3029 30.24
101a -6.8087 111a -0.3029 2.74
102a -6.4525 111a -0.3029 24.58
102a -6.4525 116a 0.4195 1.71
103a -6.3924 111a -0.3029 5.41

57 singlet∆E (eV): 5.97Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 1.08
95a -8.3890 104a -1.3821 1.35
96a -7.7416 105a -1.1693 5.35
96a -7.7416 106a -1.1184 1.07
96a -7.7416 107a -1.0766 3.88
96a -7.7416 110a -0.5139 3.77
97a -7.4124 108a -0.8085 9.41
97a -7.4124 109a -0.6400 12.81
98a -7.3988 108a -0.8085 8.29
98a -7.3988 109a -0.6400 9.3

58 singlet∆E (eV): 6.01Osc. strength : 5.99E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 106a -1.1184 1.38
96a -7.7416 107a -1.0766 16
96a -7.7416 109a -0.6400 3.85
97a -7.4124 110a -0.5139 5.41
98a -7.3988 110a -0.5139 3.66
99a -6.8598 112a -0.0390 1.35
102a -6.4525 114a 0.2087 23.7
102a -6.4525 116a 0.4195 11.55
103a -6.3924 112a -0.0390 1.03
103a -6.3924 114a 0.2087 4.14

59 singlet∆E (eV): 6.02Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 4.25
92a -8.8078 105a -1.1693 2.61
93a -8.7463 105a -1.1693 2.08
93a -8.7463 107a -1.0766 1.04
94a -8.5263 104a -1.3821 4.9
95a -8.3890 104a -1.3821 10.53
95a -8.3890 105a -1.1693 2
96a -7.7416 105a -1.1693 1.96
96a -7.7416 106a -1.1184 5.3
96a -7.7416 107a -1.0766 7.44

60 singlet∆E (eV): 6.03Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 106a -1.1184 2.28
96a -7.7416 107a -1.0766 1.44
96a -7.7416 109a -0.6400 3.61
97a -7.4124 110a -0.5139 4.4
98a -7.3988 110a -0.5139 2.84
99a -6.8598 111a -0.3029 1.89
99a -6.8598 116a 0.4195 1.45
100a -6.8349 112a -0.0390 4.06
100a -6.8349 113a 0.0442 2.68
102a -6.4525 112a -0.0390 1.02

61 singlet∆E (eV): 6.07Osc. strength : 5.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 108a -0.8085 42.13
98a -7.3988 108a -0.8085 53.93

62 singlet∆E (eV): 6.07Osc. strength : 3.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 104a -1.3821 3.59
95a -8.3890 104a -1.3821 4.47
95a -8.3890 105a -1.1693 1.74
96a -7.7416 107a -1.0766 2.7
96a -7.7416 109a -0.6400 1.29
97a -7.4124 110a -0.5139 1.84
98a -7.3988 110a -0.5139 1.16
99a -6.8598 111a -0.3029 5.17
100a -6.8349 109a -0.6400 1.81
100a -6.8349 111a -0.3029 4.63

63 singlet∆E (eV): 6.09Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3890 104a -1.3821 4.6
96a -7.7416 106a -1.1184 1.75
96a -7.7416 109a -0.6400 3.53
97a -7.4124 110a -0.5139 6.34
98a -7.3988 109a -0.6400 1.33
98a -7.3988 110a -0.5139 5.39
99a -6.8598 111a -0.3029 10.65
100a -6.8349 111a -0.3029 27.47
100a -6.8349 112a -0.0390 1.07
101a -6.8087 111a -0.3029 4.69

64 singlet∆E (eV): 6.09Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 3.23
94a -8.5263 104a -1.3821 1.08
94a -8.5263 105a -1.1693 1.78
95a -8.3890 104a -1.3821 13.85
95a -8.3890 105a -1.1693 3.92
96a -7.7416 105a -1.1693 1.54
96a -7.7416 108a -0.8085 1.05
96a -7.7416 110a -0.5139 1.39
97a -7.4124 108a -0.8085 2.22
97a -7.4124 109a -0.6400 4.93

65 singlet∆E (eV): 6.10Osc. strength : 2.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 1.19
92a -8.8078 104a -1.3821 3.62
93a -8.7463 105a -1.1693 1.51
94a -8.5263 105a -1.1693 3.31
95a -8.3890 104a -1.3821 15.06
95a -8.3890 105a -1.1693 3.33
96a -7.7416 106a -1.1184 2.73
96a -7.7416 108a -0.8085 2.85
97a -7.4124 108a -0.8085 2.59
97a -7.4124 109a -0.6400 1.39

66 singlet∆E (eV): 6.11Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 108a -0.8085 3.72
96a -7.7416 109a -0.6400 4.34
97a -7.4124 109a -0.6400 7.53
97a -7.4124 110a -0.5139 2.58
98a -7.3988 109a -0.6400 3.75
98a -7.3988 110a -0.5139 2.48
99a -6.8598 111a -0.3029 1.01
99a -6.8598 113a 0.0442 5.29
99a -6.8598 114a 0.2087 1.4
100a -6.8349 111a -0.3029 2.29

67 singlet∆E (eV): 6.13Osc. strength : 6.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 1.03
92a -8.8078 104a -1.3821 1.49
93a -8.7463 105a -1.1693 1.06
94a -8.5263 105a -1.1693 1.24
95a -8.3890 104a -1.3821 4.31
95a -8.3890 105a -1.1693 1.3
96a -7.7416 107a -1.0766 2.34
97a -7.4124 108a -0.8085 1.17
99a -6.8598 111a -0.3029 2.56
100a -6.8349 111a -0.3029 2.56

68 singlet∆E (eV): 6.13Osc. strength : 3.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 104a -1.3821 1.59
96a -7.7416 108a -0.8085 1.59
96a -7.7416 109a -0.6400 1.34
97a -7.4124 110a -0.5139 3.03
98a -7.3988 107a -1.0766 2.13
98a -7.3988 110a -0.5139 1.02
99a -6.8598 111a -0.3029 7.38
100a -6.8349 111a -0.3029 1.73
100a -6.8349 112a -0.0390 1.06
100a -6.8349 113a 0.0442 1.09

69 singlet∆E (eV): 6.14Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 104a -1.3821 1.17
96a -7.7416 108a -0.8085 1.51
98a -7.3988 110a -0.5139 1.03
99a -6.8598 111a -0.3029 5.85
100a -6.8349 111a -0.3029 17.82
101a -6.8087 111a -0.3029 36.8
102a -6.4525 113a 0.0442 1.39
102a -6.4525 115a 0.3389 17.38
102a -6.4525 116a 0.4195 1.36
103a -6.3924 116a 0.4195 1.35

70 singlet∆E (eV): 6.15Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 2.36
92a -8.8078 105a -1.1693 1.07
93a -8.7463 105a -1.1693 1.22
94a -8.5263 104a -1.3821 45.89
94a -8.5263 105a -1.1693 16.52
94a -8.5263 107a -1.0766 3.25
94a -8.5263 108a -0.8085 1.14
95a -8.3890 104a -1.3821 2.26
95a -8.3890 105a -1.1693 6.26
96a -7.7416 107a -1.0766 1.33

71 singlet∆E (eV): 6.15Osc. strength : 5.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 1.24
96a -7.7416 108a -0.8085 7.54
97a -7.4124 106a -1.1184 1.32
98a -7.3988 107a -1.0766 2.54
98a -7.3988 109a -0.6400 4.68
99a -6.8598 111a -0.3029 16.85
100a -6.8349 111a -0.3029 6.85
100a -6.8349 114a 0.2087 1.36
101a -6.8087 111a -0.3029 1.33
101a -6.8087 113a 0.0442 2.61

72 singlet∆E (eV): 6.17Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 1.95
93a -8.7463 104a -1.3821 8.76
94a -8.5263 104a -1.3821 2.13
95a -8.3890 104a -1.3821 3.12
96a -7.7416 108a -0.8085 57.8
99a -6.8598 108a -0.8085 1.09
99a -6.8598 111a -0.3029 3.61
101a -6.8087 113a 0.0442 1.12
101a -6.8087 114a 0.2087 1.61

73 singlet∆E (eV): 6.18Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 109a -0.6400 3.97
98a -7.3988 107a -1.0766 1.03
99a -6.8598 111a -0.3029 3.7
99a -6.8598 112a -0.0390 3.88
99a -6.8598 113a 0.0442 4.13
99a -6.8598 114a 0.2087 3.82
101a -6.8087 113a 0.0442 1.87
102a -6.4525 114a 0.2087 11.29
102a -6.4525 116a 0.4195 21.13
103a -6.3924 112a -0.0390 2.5

74 singlet∆E (eV): 6.23Osc. strength : 9.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -7.3988 109a -0.6400 1.06
99a -6.8598 112a -0.0390 7.35
99a -6.8598 113a 0.0442 7.72
99a -6.8598 114a 0.2087 1.36
101a -6.8087 112a -0.0390 1.01
102a -6.4525 112a -0.0390 2.01
102a -6.4525 114a 0.2087 4.1
102a -6.4525 115a 0.3389 1.46
102a -6.4525 116a 0.4195 29.61
102a -6.4525 117a 0.5163 1.58

75 singlet∆E (eV): 6.28Osc. strength : 1.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 109a -0.6400 24.75
97a -7.4124 110a -0.5139 3.53
97a -7.4124 112a -0.0390 5.88
98a -7.3988 109a -0.6400 35.95
98a -7.3988 110a -0.5139 4.46
98a -7.3988 112a -0.0390 7.84
98a -7.3988 113a 0.0442 1.18
99a -6.8598 111a -0.3029 2.35
102a -6.4525 111a -0.3029 1.62
102a -6.4525 116a 0.4195 1.9

76 singlet∆E (eV): 6.30Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 112a -0.0390 15.17
99a -6.8598 113a 0.0442 14.09
102a -6.4525 114a 0.2087 1.35
102a -6.4525 115a 0.3389 3.8
103a -6.3924 114a 0.2087 2.93
103a -6.3924 115a 0.3389 1.14
103a -6.3924 117a 0.5163 37.25
103a -6.3924 118a 0.6882 8.67

77 singlet∆E (eV): 6.31Osc. strength : 4.01E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 112a -0.0390 6.85
99a -6.8598 113a 0.0442 4.82
99a -6.8598 114a 0.2087 14.42
100a -6.8349 112a -0.0390 3.85
100a -6.8349 113a 0.0442 1.26
100a -6.8349 115a 0.3389 1.62
101a -6.8087 112a -0.0390 20.15
101a -6.8087 113a 0.0442 8.63
101a -6.8087 115a 0.3389 6.99
102a -6.4525 114a 0.2087 1.72

78 singlet∆E (eV): 6.32Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 112a -0.0390 10.54
99a -6.8598 113a 0.0442 4.75
99a -6.8598 114a 0.2087 9.72
99a -6.8598 115a 0.3389 2.26
100a -6.8349 115a 0.3389 1.38
101a -6.8087 112a -0.0390 24.24
101a -6.8087 113a 0.0442 10.91
101a -6.8087 115a 0.3389 9.47
101a -6.8087 116a 0.4195 1.23
101a -6.8087 119a 0.7332 1.28

79 singlet∆E (eV): 6.35Osc. strength : 8.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 112a -0.0390 4.97
99a -6.8598 113a 0.0442 2.42
100a -6.8349 112a -0.0390 1.06
100a -6.8349 113a 0.0442 2.18
102a -6.4525 116a 0.4195 1.95
102a -6.4525 117a 0.5163 60.37
102a -6.4525 118a 0.6882 1.03
103a -6.3924 117a 0.5163 2.44
103a -6.3924 118a 0.6882 9.15
103a -6.3924 119a 0.7332 1.37

80 singlet∆E (eV): 6.37Osc. strength : 6.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3890 105a -1.1693 1.03
95a -8.3890 106a -1.1184 1.55
95a -8.3890 107a -1.0766 1.15
99a -6.8598 112a -0.0390 4.18
99a -6.8598 113a 0.0442 1.41
99a -6.8598 116a 0.4195 1.68
100a -6.8349 112a -0.0390 13.33
100a -6.8349 113a 0.0442 17.8
100a -6.8349 114a 0.2087 4.23
100a -6.8349 116a 0.4195 7.92

81 singlet∆E (eV): 6.38Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 113a 0.0442 20.91
99a -6.8598 115a 0.3389 1.37
100a -6.8349 112a -0.0390 9.19
100a -6.8349 113a 0.0442 4.75
100a -6.8349 114a 0.2087 1.18
100a -6.8349 115a 0.3389 1.41
100a -6.8349 116a 0.4195 6.17
101a -6.8087 113a 0.0442 1.81
102a -6.4525 115a 0.3389 1.25
102a -6.4525 117a 0.5163 5.16

82 singlet∆E (eV): 6.39Osc. strength : 6.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 1.31
94a -8.5263 105a -1.1693 2.15
95a -8.3890 104a -1.3821 5.22
95a -8.3890 105a -1.1693 9.2
95a -8.3890 106a -1.1184 12.26
95a -8.3890 107a -1.0766 9.25
96a -7.7416 109a -0.6400 2.22
98a -7.3988 111a -0.3029 1.35
99a -6.8598 112a -0.0390 7.99
99a -6.8598 113a 0.0442 2.52

83 singlet∆E (eV): 6.41Osc. strength : 6.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 105a -1.1693 1.48
95a -8.3890 104a -1.3821 2.48
95a -8.3890 105a -1.1693 4.25
95a -8.3890 106a -1.1184 3.62
95a -8.3890 107a -1.0766 2.17
96a -7.7416 109a -0.6400 24.33
96a -7.7416 110a -0.5139 1.02
97a -7.4124 113a 0.0442 2.51
98a -7.3988 109a -0.6400 2.89
98a -7.3988 110a -0.5139 15.39

84 singlet∆E (eV): 6.42Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 109a -0.6400 3.3
97a -7.4124 109a -0.6400 8.5
97a -7.4124 110a -0.5139 41.56
98a -7.3988 109a -0.6400 5.86
98a -7.3988 110a -0.5139 31.72
98a -7.3988 113a 0.0442 2.16

85 singlet∆E (eV): 6.43Osc. strength : 9.83E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 105a -1.1693 1.98
95a -8.3890 104a -1.3821 1.52
95a -8.3890 105a -1.1693 2.84
95a -8.3890 106a -1.1184 1.39
96a -7.7416 109a -0.6400 21.21
96a -7.7416 110a -0.5139 2.42
97a -7.4124 109a -0.6400 1.37
97a -7.4124 110a -0.5139 2.24
98a -7.3988 109a -0.6400 2.23
98a -7.3988 110a -0.5139 5.69

86 singlet∆E (eV): 6.46Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 105a -1.1693 1.93
95a -8.3890 104a -1.3821 2.78
95a -8.3890 105a -1.1693 5.64
95a -8.3890 106a -1.1184 2.02
96a -7.7416 109a -0.6400 1.71
98a -7.3988 111a -0.3029 1.07
99a -6.8598 113a 0.0442 1.9
99a -6.8598 114a 0.2087 1.47
100a -6.8349 112a -0.0390 1.83
100a -6.8349 114a 0.2087 1.92

87 singlet∆E (eV): 6.47Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 113a 0.0442 1.75
99a -6.8598 114a 0.2087 1.84
100a -6.8349 112a -0.0390 5.85
100a -6.8349 113a 0.0442 4
101a -6.8087 112a -0.0390 12.8
101a -6.8087 113a 0.0442 17.83
101a -6.8087 114a 0.2087 37.57
101a -6.8087 116a 0.4195 3.34
101a -6.8087 117a 0.5163 3.44
101a -6.8087 118a 0.6882 1.2

88 singlet∆E (eV): 6.48Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 1.05
93a -8.7463 104a -1.3821 5.83
94a -8.5263 105a -1.1693 3.29
95a -8.3890 106a -1.1184 1.6
95a -8.3890 107a -1.0766 2.63
95a -8.3890 108a -0.8085 1.12
96a -7.7416 108a -0.8085 1.23
99a -6.8598 112a -0.0390 1.09
99a -6.8598 114a 0.2087 3.2
99a -6.8598 115a 0.3389 3.01

89 singlet∆E (eV): 6.49Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 2
93a -8.7463 104a -1.3821 11.95
94a -8.5263 105a -1.1693 12.31
95a -8.3890 104a -1.3821 3.16
95a -8.3890 105a -1.1693 3.12
95a -8.3890 106a -1.1184 5.62
95a -8.3890 107a -1.0766 7.6
95a -8.3890 108a -0.8085 4.69
96a -7.7416 108a -0.8085 3.05
100a -6.8349 112a -0.0390 1.76

90 singlet∆E (eV): 6.50Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 110a -0.5139 1.8
97a -7.4124 109a -0.6400 1.03
97a -7.4124 110a -0.5139 1.75
97a -7.4124 112a -0.0390 20.86
98a -7.3988 109a -0.6400 5.7
98a -7.3988 110a -0.5139 2.03
98a -7.3988 112a -0.0390 22.75
98a -7.3988 113a 0.0442 2.7
98a -7.3988 115a 0.3389 1.74
99a -6.8598 115a 0.3389 2.49

91 singlet∆E (eV): 6.51Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3890 105a -1.1693 1.14
96a -7.7416 110a -0.5139 2.41
97a -7.4124 109a -0.6400 4.13
97a -7.4124 112a -0.0390 6.49
97a -7.4124 113a 0.0442 1.83
97a -7.4124 115a 0.3389 1.19
98a -7.3988 109a -0.6400 1.02
98a -7.3988 110a -0.5139 1.72
98a -7.3988 112a -0.0390 20.42
99a -6.8598 115a 0.3389 4.5

92 singlet∆E (eV): 6.53Osc. strength : 3.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 104a -1.3821 4.44
94a -8.5263 105a -1.1693 1.71
94a -8.5263 108a -0.8085 2.37
95a -8.3890 105a -1.1693 8.14
95a -8.3890 107a -1.0766 1.1
96a -7.7416 109a -0.6400 5.75
96a -7.7416 110a -0.5139 30.5
97a -7.4124 109a -0.6400 1.48
97a -7.4124 110a -0.5139 3.46
97a -7.4124 114a 0.2087 1.06

93 singlet∆E (eV): 6.54Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 1.18
92a -8.8078 105a -1.1693 1.02
93a -8.7463 104a -1.3821 1.02
94a -8.5263 104a -1.3821 17.43
94a -8.5263 105a -1.1693 14.87
94a -8.5263 107a -1.0766 3.45
94a -8.5263 108a -0.8085 9.53
95a -8.3890 105a -1.1693 19.32
95a -8.3890 107a -1.0766 1.95
96a -7.7416 109a -0.6400 1.03

94 singlet∆E (eV): 6.56Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 1.41
94a -8.5263 105a -1.1693 3.98
95a -8.3890 104a -1.3821 1.24
96a -7.7416 110a -0.5139 20.43
99a -6.8598 114a 0.2087 2.55
99a -6.8598 115a 0.3389 7.1
99a -6.8598 116a 0.4195 4.67
99a -6.8598 117a 0.5163 2.72
99a -6.8598 118a 0.6882 1.92
102a -6.4525 119a 0.7332 9.06

95 singlet∆E (eV): 6.58Osc. strength : 9.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 2.98
94a -8.5263 105a -1.1693 2.32
95a -8.3890 104a -1.3821 1.43
95a -8.3890 106a -1.1184 1.4
95a -8.3890 107a -1.0766 1.57
95a -8.3890 108a -0.8085 1.15
100a -6.8349 112a -0.0390 2.97
100a -6.8349 114a 0.2087 1.08
100a -6.8349 115a 0.3389 3.21
100a -6.8349 117a 0.5163 3.7

96 singlet∆E (eV): 6.60Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 5.76
94a -8.5263 105a -1.1693 1.03
95a -8.3890 104a -1.3821 1.28
95a -8.3890 106a -1.1184 1.29
95a -8.3890 107a -1.0766 2.31
99a -6.8598 116a 0.4195 3.69
99a -6.8598 117a 0.5163 2.24
100a -6.8349 112a -0.0390 6.65
100a -6.8349 113a 0.0442 15.93
100a -6.8349 115a 0.3389 7.39

97 singlet∆E (eV): 6.60Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 1.3
96a -7.7416 109a -0.6400 2.86
97a -7.4124 113a 0.0442 1.24
98a -7.3988 113a 0.0442 1.43
99a -6.8598 115a 0.3389 5.08
99a -6.8598 116a 0.4195 7.06
99a -6.8598 117a 0.5163 23.47
100a -6.8349 113a 0.0442 3.71
100a -6.8349 115a 0.3389 3.21
100a -6.8349 116a 0.4195 8.98

98 singlet∆E (eV): 6.60Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 1.36
99a -6.8598 115a 0.3389 1.69
99a -6.8598 116a 0.4195 2.14
99a -6.8598 117a 0.5163 2.02
99a -6.8598 118a 0.6882 1.81
102a -6.4525 118a 0.6882 11.09
102a -6.4525 119a 0.7332 29.98
102a -6.4525 120a 0.9072 5.98
102a -6.4525 123a 1.0820 1.19
103a -6.3924 118a 0.6882 2.66

99 singlet∆E (eV): 6.62Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 2.37
92a -8.8078 105a -1.1693 1
93a -8.7463 104a -1.3821 19.04
94a -8.5263 105a -1.1693 1.55
94a -8.5263 107a -1.0766 1.19
95a -8.3890 104a -1.3821 2.37
95a -8.3890 106a -1.1184 2.32
95a -8.3890 107a -1.0766 2.69
96a -7.7416 108a -0.8085 3.18
97a -7.4124 111a -0.3029 3.78

100 singlet∆E (eV): 6.63Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 2.85
97a -7.4124 111a -0.3029 50.47
98a -7.3988 111a -0.3029 34
103a -6.3924 120a 0.9072 1.37

101 singlet∆E (eV): 6.63Osc. strength : 7.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 1.94
92a -8.8078 107a -1.0766 1.56
93a -8.7463 104a -1.3821 2.33
94a -8.5263 105a -1.1693 1.02
94a -8.5263 106a -1.1184 2.08
94a -8.5263 107a -1.0766 4.11
94a -8.5263 108a -0.8085 1.69
95a -8.3890 106a -1.1184 1.79
96a -7.7416 110a -0.5139 1.98
99a -6.8598 115a 0.3389 1.33

102 singlet∆E (eV): 6.64Osc. strength : 3.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 10
92a -8.8078 106a -1.1184 1.73
92a -8.8078 107a -1.0766 4.01
93a -8.7463 106a -1.1184 1.5
94a -8.5263 105a -1.1693 5.2
94a -8.5263 106a -1.1184 4.46
94a -8.5263 107a -1.0766 7.25
94a -8.5263 108a -0.8085 3.82
95a -8.3890 106a -1.1184 2.71
97a -7.4124 111a -0.3029 1.17

103 singlet∆E (eV): 6.66Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 1.1
94a -8.5263 107a -1.0766 1.9
94a -8.5263 108a -0.8085 1.04
97a -7.4124 111a -0.3029 1.68
99a -6.8598 115a 0.3389 7.78
99a -6.8598 116a 0.4195 1.91
100a -6.8349 115a 0.3389 1.67
100a -6.8349 116a 0.4195 1.22
100a -6.8349 117a 0.5163 1.31
100a -6.8349 118a 0.6882 2.26

104 singlet∆E (eV): 6.67Osc. strength : 5.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 114a 0.2087 2.05
99a -6.8598 115a 0.3389 1.79
99a -6.8598 116a 0.4195 1.5
99a -6.8598 117a 0.5163 1.65
99a -6.8598 122a 1.0468 2
99a -6.8598 123a 1.0820 2.57
100a -6.8349 117a 0.5163 7.5
100a -6.8349 118a 0.6882 2.19
100a -6.8349 123a 1.0820 8.66
101a -6.8087 116a 0.4195 1.65

105 singlet∆E (eV): 6.67Osc. strength : 6.35E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 1.84
99a -6.8598 115a 0.3389 2.65
99a -6.8598 121a 0.9329 1.01
99a -6.8598 122a 1.0468 7.33
99a -6.8598 123a 1.0820 1.36
100a -6.8349 122a 1.0468 2.03
101a -6.8087 115a 0.3389 1.69
101a -6.8087 116a 0.4195 2.74
101a -6.8087 117a 0.5163 9.28
101a -6.8087 118a 0.6882 1.05

106 singlet∆E (eV): 6.68Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 1.19
94a -8.5263 107a -1.0766 2.2
99a -6.8598 116a 0.4195 3.17
99a -6.8598 122a 1.0468 1.94
99a -6.8598 123a 1.0820 3.86
100a -6.8349 117a 0.5163 4.08
100a -6.8349 122a 1.0468 3.05
102a -6.4525 120a 0.9072 11.95
102a -6.4525 121a 0.9329 3.18
103a -6.3924 119a 0.7332 2.2

107 singlet∆E (eV): 6.69Osc. strength : 5.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 1.01
96a -7.7416 114a 0.2087 1.16
97a -7.4124 112a -0.0390 1.9
97a -7.4124 113a 0.0442 2.32
98a -7.3988 112a -0.0390 1.32
98a -7.3988 113a 0.0442 2.16
99a -6.8598 114a 0.2087 2.59
99a -6.8598 115a 0.3389 3.78
99a -6.8598 116a 0.4195 1.77
99a -6.8598 123a 1.0820 2.14

108 singlet∆E (eV): 6.70Osc. strength : 3.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 14.63
92a -8.8078 105a -1.1693 1.55
92a -8.8078 106a -1.1184 1.01
92a -8.8078 108a -0.8085 2.33
93a -8.7463 104a -1.3821 1.83
94a -8.5263 104a -1.3821 2.25
94a -8.5263 106a -1.1184 2.98
94a -8.5263 107a -1.0766 2.99
94a -8.5263 108a -0.8085 4.03
95a -8.3890 104a -1.3821 3.19

109 singlet∆E (eV): 6.72Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 1.13
92a -8.8078 104a -1.3821 1.88
92a -8.8078 105a -1.1693 1.68
92a -8.8078 106a -1.1184 2.51
93a -8.7463 105a -1.1693 1.42
94a -8.5263 105a -1.1693 1.42
94a -8.5263 106a -1.1184 23.07
94a -8.5263 107a -1.0766 4.32
94a -8.5263 108a -0.8085 11.45
95a -8.3890 105a -1.1693 1.54

110 singlet∆E (eV): 6.73Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 13.36
92a -8.8078 106a -1.1184 1.25
92a -8.8078 108a -0.8085 1.21
93a -8.7463 104a -1.3821 1.91
94a -8.5263 106a -1.1184 9.41
94a -8.5263 108a -0.8085 5.35
95a -8.3890 104a -1.3821 2.86
95a -8.3890 106a -1.1184 1.78
95a -8.3890 108a -0.8085 6.5
97a -7.4124 111a -0.3029 3.57

111 singlet∆E (eV): 6.74Osc. strength : 9.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 111a -0.3029 4.68
97a -7.4124 112a -0.0390 2.84
97a -7.4124 113a 0.0442 8.71
98a -7.3988 111a -0.3029 4.49
99a -6.8598 112a -0.0390 2.21
99a -6.8598 115a 0.3389 8.33
99a -6.8598 116a 0.4195 11.09
99a -6.8598 117a 0.5163 2.81
100a -6.8349 116a 0.4195 2.17
102a -6.4525 119a 0.7332 1.87

112 singlet∆E (eV): 6.75Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 107a -1.0766 1.03
100a -6.8349 113a 0.0442 2.84
100a -6.8349 114a 0.2087 3.97
100a -6.8349 115a 0.3389 3.35
100a -6.8349 117a 0.5163 8.06
100a -6.8349 122a 1.0468 7.96
100a -6.8349 123a 1.0820 2.06
100a -6.8349 126a 1.3993 1.09
100a -6.8349 130a 1.6987 1
101a -6.8087 114a 0.2087 2.95

113 singlet∆E (eV): 6.76Osc. strength : 4.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 107a -1.0766 1.02
95a -8.3890 108a -0.8085 2.2
97a -7.4124 112a -0.0390 1.27
100a -6.8349 112a -0.0390 1.03
100a -6.8349 114a 0.2087 6.19
100a -6.8349 116a 0.4195 2.54
100a -6.8349 117a 0.5163 32.09
100a -6.8349 118a 0.6882 2.61
100a -6.8349 123a 1.0820 4.32
100a -6.8349 124a 1.1734 1.22

114 singlet∆E (eV): 6.76Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 112a -0.0390 2.92
97a -7.4124 113a 0.0442 12.33
97a -7.4124 114a 0.2087 5.16
97a -7.4124 115a 0.3389 2.73
98a -7.3988 110a -0.5139 1.21
98a -7.3988 113a 0.0442 24.77
98a -7.3988 114a 0.2087 1.26
98a -7.3988 115a 0.3389 6.76
98a -7.3988 116a 0.4195 1.2
99a -6.8598 115a 0.3389 1.87

115 singlet∆E (eV): 6.77Osc. strength : 9.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 8.39
93a -8.7463 105a -1.1693 1.86
94a -8.5263 104a -1.3821 1.09
94a -8.5263 106a -1.1184 2.06
94a -8.5263 107a -1.0766 12.82
94a -8.5263 108a -0.8085 2.43
95a -8.3890 108a -0.8085 11.94
97a -7.4124 111a -0.3029 1.49
97a -7.4124 113a 0.0442 4.94
98a -7.3988 111a -0.3029 1.88

116 singlet∆E (eV): 6.77Osc. strength : 1.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 104a -1.3821 1.45
94a -8.5263 107a -1.0766 10.14
95a -8.3890 108a -0.8085 7.88
96a -7.7416 113a 0.0442 1.43
97a -7.4124 113a 0.0442 6.84
97a -7.4124 115a 0.3389 1.66
98a -7.3988 111a -0.3029 1.03
98a -7.3988 112a -0.0390 3.25
98a -7.3988 113a 0.0442 5.32
98a -7.3988 114a 0.2087 5.78

117 singlet∆E (eV): 6.78Osc. strength : 7.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 112a -0.0390 1.12
99a -6.8598 115a 0.3389 2.84
99a -6.8598 116a 0.4195 1.48
99a -6.8598 117a 0.5163 1.36
100a -6.8349 112a -0.0390 1.18
100a -6.8349 114a 0.2087 1.09
100a -6.8349 115a 0.3389 39.55
100a -6.8349 116a 0.4195 9.65
100a -6.8349 119a 0.7332 1.16
101a -6.8087 115a 0.3389 2.94

118 singlet∆E (eV): 6.79Osc. strength : 3.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 2.73
93a -8.7463 104a -1.3821 3.5
94a -8.5263 106a -1.1184 1.32
94a -8.5263 107a -1.0766 4.02
95a -8.3890 108a -0.8085 5.76
96a -7.7416 112a -0.0390 1.11
97a -7.4124 111a -0.3029 1.3
97a -7.4124 112a -0.0390 2.79
98a -7.3988 112a -0.0390 3.02
98a -7.3988 113a 0.0442 3.05

119 singlet∆E (eV): 6.79Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 105a -1.1693 2.55
93a -8.7463 106a -1.1184 2.92
96a -7.7416 110a -0.5139 1.17
96a -7.7416 113a 0.0442 6.3
97a -7.4124 112a -0.0390 1.95
97a -7.4124 113a 0.0442 9.59
97a -7.4124 114a 0.2087 9.79
98a -7.3988 113a 0.0442 9.34
98a -7.3988 114a 0.2087 6.23
99a -6.8598 115a 0.3389 1.31

120 singlet∆E (eV): 6.81Osc. strength : 2.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 116a 0.4195 6.65
100a -6.8349 114a 0.2087 1.06
100a -6.8349 115a 0.3389 2.68
100a -6.8349 116a 0.4195 15.03
100a -6.8349 117a 0.5163 2.3
101a -6.8087 114a 0.2087 8.59
101a -6.8087 116a 0.4195 42.72
101a -6.8087 117a 0.5163 5.16
101a -6.8087 118a 0.6882 1.69
101a -6.8087 120a 0.9072 1.8

121 singlet∆E (eV): 6.81Osc. strength : 8.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 1.77
92a -8.8078 105a -1.1693 1.63
93a -8.7463 105a -1.1693 31.05
93a -8.7463 106a -1.1184 20.57
93a -8.7463 107a -1.0766 7.79
94a -8.5263 107a -1.0766 1.56
94a -8.5263 108a -0.8085 1.01
95a -8.3890 106a -1.1184 1.95
97a -7.4124 114a 0.2087 2.34
98a -7.3988 113a 0.0442 1.24

122 singlet∆E (eV): 6.82Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 105a -1.1693 2.73
93a -8.7463 106a -1.1184 2.18
97a -7.4124 112a -0.0390 2.84
97a -7.4124 113a 0.0442 5.3
98a -7.3988 111a -0.3029 1.06
99a -6.8598 114a 0.2087 1.19
99a -6.8598 115a 0.3389 1.79
99a -6.8598 117a 0.5163 11.46
99a -6.8598 118a 0.6882 3.62
102a -6.4525 120a 0.9072 4.87

123 singlet∆E (eV): 6.84Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 1.38
92a -8.8078 104a -1.3821 2.35
92a -8.8078 105a -1.1693 40.55
92a -8.8078 106a -1.1184 4.8
92a -8.8078 107a -1.0766 11.55
93a -8.7463 106a -1.1184 2
94a -8.5263 107a -1.0766 1.08
94a -8.5263 108a -0.8085 6.94
95a -8.3890 105a -1.1693 4.34
95a -8.3890 107a -1.0766 1.33

124 singlet∆E (eV): 6.84Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 105a -1.1693 1.83
99a -6.8598 116a 0.4195 1.52
99a -6.8598 117a 0.5163 1.25
100a -6.8349 115a 0.3389 1.01
100a -6.8349 116a 0.4195 1.4
100a -6.8349 118a 0.6882 32.38
100a -6.8349 119a 0.7332 3.3
100a -6.8349 120a 0.9072 7.33
100a -6.8349 122a 1.0468 6.2
100a -6.8349 123a 1.0820 4.69

125 singlet∆E (eV): 6.87Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 4.08
92a -8.8078 106a -1.1184 10.13
92a -8.8078 107a -1.0766 1.01
93a -8.7463 106a -1.1184 12.54
93a -8.7463 107a -1.0766 2.79
94a -8.5263 105a -1.1693 1.37
94a -8.5263 106a -1.1184 5.33
94a -8.5263 107a -1.0766 1.09
94a -8.5263 108a -0.8085 1.09
95a -8.3890 107a -1.0766 1.38

126 singlet∆E (eV): 6.87Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 104a -1.3821 2.28
92a -8.8078 105a -1.1693 1.48
92a -8.8078 106a -1.1184 15.57
93a -8.7463 105a -1.1693 3.21
93a -8.7463 106a -1.1184 3.56
93a -8.7463 107a -1.0766 5.56
94a -8.5263 105a -1.1693 1.31
94a -8.5263 106a -1.1184 5.09
94a -8.5263 108a -0.8085 2.47
97a -7.4124 111a -0.3029 1.05

127 singlet∆E (eV): 6.90Osc. strength : 4.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 111a -0.3029 35.96
99a -6.8598 117a 0.5163 1.29
99a -6.8598 118a 0.6882 7.34
100a -6.8349 118a 0.6882 1.21
101a -6.8087 118a 0.6882 1.9
102a -6.4525 121a 0.9329 2.88
102a -6.4525 123a 1.0820 2.21
102a -6.4525 124a 1.1734 10.53
102a -6.4525 125a 1.2585 7.65
102a -6.4525 127a 1.4514 1.1

128 singlet∆E (eV): 6.90Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 111a -0.3029 54.5
102a -6.4525 121a 0.9329 1.32
102a -6.4525 123a 1.0820 1.21
102a -6.4525 124a 1.1734 10.58
102a -6.4525 125a 1.2585 4.5
102a -6.4525 127a 1.4514 1.33
103a -6.3924 124a 1.1734 7.98
103a -6.3924 125a 1.2585 4.15

129 singlet∆E (eV): 6.91Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 3.75
92a -8.8078 106a -1.1184 7.97
93a -8.7463 106a -1.1184 1.67
96a -7.7416 111a -0.3029 4.71
96a -7.7416 115a 0.3389 1.18
97a -7.4124 112a -0.0390 8.35
97a -7.4124 113a 0.0442 1.95
97a -7.4124 116a 0.4195 1.98
98a -7.3988 112a -0.0390 5.47
98a -7.3988 113a 0.0442 1.24

130 singlet∆E (eV): 6.92Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 2.01
92a -8.8078 106a -1.1184 3.62
93a -8.7463 106a -1.1184 1.57
96a -7.7416 112a -0.0390 2.65
96a -7.7416 115a 0.3389 1.74
97a -7.4124 112a -0.0390 6.02
97a -7.4124 113a 0.0442 5.36
97a -7.4124 114a 0.2087 3.15
97a -7.4124 115a 0.3389 2.61
97a -7.4124 116a 0.4195 1.15

131 singlet∆E (eV): 6.95Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5907 104a -1.3821 2.27
90a -9.5907 106a -1.1184 3.56
90a -9.5907 107a -1.0766 4.26
91a -8.9914 104a -1.3821 13.01
91a -8.9914 106a -1.1184 1.01
92a -8.8078 106a -1.1184 9.42
92a -8.8078 107a -1.0766 5
93a -8.7463 105a -1.1693 1.68
93a -8.7463 106a -1.1184 9.77
93a -8.7463 107a -1.0766 7.13

132 singlet∆E (eV): 6.96Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5907 104a -1.3821 2.45
90a -9.5907 106a -1.1184 3.92
90a -9.5907 107a -1.0766 4.69
91a -8.9914 104a -1.3821 26.26
91a -8.9914 106a -1.1184 1.32
92a -8.8078 105a -1.1693 3.98
92a -8.8078 106a -1.1184 5.22
92a -8.8078 107a -1.0766 2.02
93a -8.7463 105a -1.1693 10.97
93a -8.7463 106a -1.1184 10.56

133 singlet∆E (eV): 6.97Osc. strength : 6.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5907 104a -1.3821 2.99
90a -9.5907 106a -1.1184 4.8
90a -9.5907 107a -1.0766 5.7
92a -8.8078 106a -1.1184 2.69
93a -8.7463 105a -1.1693 2.31
93a -8.7463 106a -1.1184 7.06
98a -7.3988 114a 0.2087 1.23
99a -6.8598 118a 0.6882 6.42
102a -6.4525 125a 1.2585 9.34
103a -6.3924 121a 0.9329 1.05

134 singlet∆E (eV): 6.98Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5907 104a -1.3821 8.28
90a -9.5907 105a -1.1693 2.09
90a -9.5907 106a -1.1184 13.52
90a -9.5907 107a -1.0766 16.02
91a -8.9914 104a -1.3821 3.25
91a -8.9914 105a -1.1693 1.56
93a -8.7463 105a -1.1693 1.11
93a -8.7463 107a -1.0766 2.12
99a -6.8598 116a 0.4195 1.21
99a -6.8598 119a 0.7332 4.99

135 singlet∆E (eV): 6.99Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 2.82
99a -6.8598 118a 0.6882 1.87
99a -6.8598 119a 0.7332 2.72
102a -6.4525 119a 0.7332 1.07
102a -6.4525 120a 0.9072 3.01
102a -6.4525 121a 0.9329 9.23
102a -6.4525 122a 1.0468 25.26
102a -6.4525 123a 1.0820 2.04
102a -6.4525 126a 1.3993 6.7
102a -6.4525 127a 1.4514 4.38

136 singlet∆E (eV): 7.00Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -9.5907 104a -1.3821 2.25
90a -9.5907 106a -1.1184 3.8
90a -9.5907 107a -1.0766 4.29
91a -8.9914 104a -1.3821 16.49
93a -8.7463 105a -1.1693 5.02
93a -8.7463 106a -1.1184 1.55
93a -8.7463 107a -1.0766 12.56
99a -6.8598 119a 0.7332 5.73
102a -6.4525 122a 1.0468 3.79
102a -6.4525 124a 1.1734 5.79

137 singlet∆E (eV): 7.01Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 2.14
92a -8.8078 105a -1.1693 17.59
92a -8.8078 106a -1.1184 3.54
92a -8.8078 107a -1.0766 20.78
92a -8.8078 108a -0.8085 1.29
93a -8.7463 104a -1.3821 1.88
93a -8.7463 105a -1.1693 6.22
93a -8.7463 106a -1.1184 1.17
93a -8.7463 107a -1.0766 13.33
93a -8.7463 108a -0.8085 1.53

138 singlet∆E (eV): 7.02Osc. strength : 6.94E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 1.38
92a -8.8078 105a -1.1693 1.32
92a -8.8078 107a -1.0766 1.98
95a -8.3890 109a -0.6400 1.55
96a -7.7416 113a 0.0442 12.12
96a -7.7416 114a 0.2087 3.5
96a -7.7416 116a 0.4195 1.77
97a -7.4124 114a 0.2087 1.45
97a -7.4124 115a 0.3389 1.83
97a -7.4124 116a 0.4195 1.73

139 singlet∆E (eV): 7.03Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 114a 0.2087 13.63
97a -7.4124 115a 0.3389 10.58
97a -7.4124 116a 0.4195 10.44
97a -7.4124 117a 0.5163 1.42
98a -7.3988 114a 0.2087 18.04
98a -7.3988 115a 0.3389 20.73
98a -7.3988 116a 0.4195 12.58
98a -7.3988 117a 0.5163 2.62

140 singlet∆E (eV): 7.05Osc. strength : 1.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 23.98
91a -8.9914 106a -1.1184 8.58
92a -8.8078 105a -1.1693 2.24
92a -8.8078 107a -1.0766 6.3
95a -8.3890 109a -0.6400 1.1
96a -7.7416 113a 0.0442 3.73
96a -7.7416 116a 0.4195 1.33
97a -7.4124 114a 0.2087 3.12
98a -7.3988 114a 0.2087 2.01
99a -6.8598 118a 0.6882 2.6

141 singlet∆E (eV): 7.05Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 2.89
93a -8.7463 106a -1.1184 1.5
95a -8.3890 109a -0.6400 12.53
96a -7.7416 112a -0.0390 7.9
96a -7.7416 116a 0.4195 1.22
97a -7.4124 112a -0.0390 2.26
97a -7.4124 114a 0.2087 2.63
97a -7.4124 115a 0.3389 6.99
97a -7.4124 117a 0.5163 5.12
97a -7.4124 119a 0.7332 1.17

142 singlet∆E (eV): 7.06Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 12.13
91a -8.9914 106a -1.1184 4.67
91a -8.9914 107a -1.0766 1.08
92a -8.8078 109a -0.6400 1.46
93a -8.7463 107a -1.0766 1.43
95a -8.3890 109a -0.6400 35.37
96a -7.7416 113a 0.0442 4.91
96a -7.7416 114a 0.2087 1.97
97a -7.4124 114a 0.2087 2.25
97a -7.4124 116a 0.4195 1.38

143 singlet∆E (eV): 7.07Osc. strength : 2.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 1.72
91a -8.9914 106a -1.1184 1.83
91a -8.9914 107a -1.0766 3.27
92a -8.8078 105a -1.1693 3.17
92a -8.8078 107a -1.0766 11.01
93a -8.7463 105a -1.1693 4.85
93a -8.7463 107a -1.0766 16.25
93a -8.7463 109a -0.6400 2.06
94a -8.5263 107a -1.0766 1.24
96a -7.7416 106a -1.1184 1.73

144 singlet∆E (eV): 7.09Osc. strength : 5.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 13.19
91a -8.9914 106a -1.1184 3.3
91a -8.9914 107a -1.0766 2.2
93a -8.7463 108a -0.8085 1.21
94a -8.5263 109a -0.6400 10.35
95a -8.3890 109a -0.6400 13.11
97a -7.4124 113a 0.0442 1.45
97a -7.4124 114a 0.2087 1.03
97a -7.4124 115a 0.3389 6.67
99a -6.8598 118a 0.6882 3.68

145 singlet∆E (eV): 7.09Osc. strength : 2.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 4.7
93a -8.7463 107a -1.0766 1.35
95a -8.3890 109a -0.6400 4.8
97a -7.4124 113a 0.0442 6.35
97a -7.4124 114a 0.2087 3.96
97a -7.4124 115a 0.3389 8.82
97a -7.4124 119a 0.7332 1.26
98a -7.3988 112a -0.0390 1.99
98a -7.3988 113a 0.0442 11.21
98a -7.3988 114a 0.2087 7.93

146 singlet∆E (eV): 7.10Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 1
93a -8.7463 107a -1.0766 1.18
93a -8.7463 109a -0.6400 3.01
94a -8.5263 109a -0.6400 25.27
95a -8.3890 109a -0.6400 9.14
96a -7.7416 112a -0.0390 1.64
96a -7.7416 114a 0.2087 1.91
97a -7.4124 113a 0.0442 3.72
97a -7.4124 114a 0.2087 1.68
97a -7.4124 115a 0.3389 3.68

147 singlet∆E (eV): 7.10Osc. strength : 4.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 109a -0.6400 14.96
97a -7.4124 115a 0.3389 1.11
100a -6.8349 115a 0.3389 1.79
100a -6.8349 120a 0.9072 1.04
101a -6.8087 115a 0.3389 4.93
101a -6.8087 118a 0.6882 14.19
101a -6.8087 119a 0.7332 41.86
101a -6.8087 124a 1.1734 2.7

148 singlet∆E (eV): 7.10Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 109a -0.6400 22.56
99a -6.8598 118a 0.6882 3.1
99a -6.8598 119a 0.7332 2.66
99a -6.8598 120a 0.9072 1.01
99a -6.8598 121a 0.9329 4.63
101a -6.8087 118a 0.6882 3.11
101a -6.8087 119a 0.7332 7.69
102a -6.4525 122a 1.0468 9.38
102a -6.4525 123a 1.0820 3.52
102a -6.4525 127a 1.4514 2.11

149 singlet∆E (eV): 7.12Osc. strength : 5.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 2.01
94a -8.5263 109a -0.6400 1.82
96a -7.7416 112a -0.0390 2.98
97a -7.4124 117a 0.5163 1.4
98a -7.3988 117a 0.5163 1.03
99a -6.8598 119a 0.7332 5.87
99a -6.8598 120a 0.9072 1.56
99a -6.8598 121a 0.9329 2.06
100a -6.8349 118a 0.6882 5.99
100a -6.8349 119a 0.7332 30.28

150 singlet∆E (eV): 7.12Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 1.12
91a -8.9914 106a -1.1184 5.35
96a -7.7416 112a -0.0390 4.34
96a -7.7416 114a 0.2087 1.15
97a -7.4124 115a 0.3389 1.97
97a -7.4124 117a 0.5163 1.45
98a -7.3988 117a 0.5163 1.08
99a -6.8598 119a 0.7332 13.26
99a -6.8598 121a 0.9329 1.46
100a -6.8349 118a 0.6882 7.73

151 singlet∆E (eV): 7.14Osc. strength : 6.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 1.58
91a -8.9914 106a -1.1184 13.77
91a -8.9914 107a -1.0766 4.01
91a -8.9914 110a -0.5139 2.03
92a -8.8078 109a -0.6400 1.29
93a -8.7463 109a -0.6400 5.25
94a -8.5263 109a -0.6400 1.48
95a -8.3890 110a -0.5139 1.78
96a -7.7416 112a -0.0390 7.52
96a -7.7416 114a 0.2087 4.92

152 singlet∆E (eV): 7.15Osc. strength : 2.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 6.49
91a -8.9914 107a -1.0766 5.8
91a -8.9914 109a -0.6400 1.42
91a -8.9914 110a -0.5139 1.59
92a -8.8078 108a -0.8085 2.16
92a -8.8078 109a -0.6400 1.1
93a -8.7463 109a -0.6400 6.36
94a -8.5263 109a -0.6400 3.26
96a -7.7416 113a 0.0442 1.78
96a -7.7416 114a 0.2087 1.48

153 singlet∆E (eV): 7.16Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 9.63
91a -8.9914 106a -1.1184 16.2
92a -8.8078 108a -0.8085 7.48
93a -8.7463 108a -0.8085 2.87
94a -8.5263 109a -0.6400 1.02
94a -8.5263 110a -0.5139 1.38
95a -8.3890 110a -0.5139 1.52
96a -7.7416 112a -0.0390 2.56
96a -7.7416 113a 0.0442 5.04
96a -7.7416 114a 0.2087 7.71

154 singlet∆E (eV): 7.17Osc. strength : 4.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 107a -1.0766 9.78
91a -8.9914 109a -0.6400 1.6
92a -8.8078 108a -0.8085 4.52
93a -8.7463 108a -0.8085 8.96
93a -8.7463 110a -0.5139 2.16
94a -8.5263 109a -0.6400 1.95
95a -8.3890 108a -0.8085 1.31
95a -8.3890 111a -0.3029 1.23
96a -7.7416 112a -0.0390 1.16
96a -7.7416 114a 0.2087 1.83

155 singlet∆E (eV): 7.18Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 3.73
92a -8.8078 107a -1.0766 2.04
92a -8.8078 108a -0.8085 31.15
93a -8.7463 108a -0.8085 17.32
95a -8.3890 108a -0.8085 7.26
95a -8.3890 111a -0.3029 2.41
97a -7.4124 114a 0.2087 1.46
98a -7.3988 116a 0.4195 1.48
99a -6.8598 121a 0.9329 1.77
102a -6.4525 122a 1.0468 1.16

156 singlet∆E (eV): 7.20Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 3.19
91a -8.9914 107a -1.0766 5.01
92a -8.8078 107a -1.0766 1.53
92a -8.8078 108a -0.8085 11.78
93a -8.7463 108a -0.8085 8.13
93a -8.7463 110a -0.5139 1.14
94a -8.5263 110a -0.5139 1.07
95a -8.3890 108a -0.8085 1.01
95a -8.3890 110a -0.5139 2.67
95a -8.3890 111a -0.3029 1.31

157 singlet∆E (eV): 7.20Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 107a -1.0766 1.78
92a -8.8078 108a -0.8085 3.66
92a -8.8078 111a -0.3029 2.37
93a -8.7463 108a -0.8085 7.86
93a -8.7463 111a -0.3029 1.09
95a -8.3890 108a -0.8085 1.08
95a -8.3890 111a -0.3029 16.98
97a -7.4124 114a 0.2087 5.41
97a -7.4124 116a 0.4195 10.59
97a -7.4124 119a 0.7332 1.77

158 singlet∆E (eV): 7.20Osc. strength : 3.31E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 107a -1.0766 4.16
93a -8.7463 108a -0.8085 3.32
95a -8.3890 110a -0.5139 1.54
96a -7.7416 112a -0.0390 2.92
96a -7.7416 113a 0.0442 2.91
99a -6.8598 120a 0.9072 3.18
99a -6.8598 121a 0.9329 2.44
100a -6.8349 118a 0.6882 1.24
100a -6.8349 119a 0.7332 1.72
100a -6.8349 120a 0.9072 1.34

159 singlet∆E (eV): 7.21Osc. strength : 7.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 1.28
91a -8.9914 107a -1.0766 2.46
91a -8.9914 109a -0.6400 1.62
92a -8.8078 107a -1.0766 1.57
92a -8.8078 108a -0.8085 2.15
93a -8.7463 108a -0.8085 8.49
93a -8.7463 109a -0.6400 6.34
94a -8.5263 110a -0.5139 1.21
95a -8.3890 110a -0.5139 2.94
96a -7.7416 112a -0.0390 5.34

160 singlet∆E (eV): 7.22Osc. strength : 5.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 2.48
91a -8.9914 107a -1.0766 2.09
92a -8.8078 108a -0.8085 10.64
93a -8.7463 108a -0.8085 17.86
93a -8.7463 109a -0.6400 1.58
93a -8.7463 110a -0.5139 1.74
95a -8.3890 109a -0.6400 3.24
95a -8.3890 110a -0.5139 15.83
99a -6.8598 120a 0.9072 1.05
100a -6.8349 119a 0.7332 3.11

161 singlet∆E (eV): 7.23Osc. strength : 8.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 105a -1.1693 1.14
91a -8.9914 106a -1.1184 1.41
91a -8.9914 110a -0.5139 1.24
92a -8.8078 109a -0.6400 1.56
93a -8.7463 109a -0.6400 4.13
95a -8.3890 110a -0.5139 11.98
96a -7.7416 112a -0.0390 1.18
99a -6.8598 119a 0.7332 1.21
99a -6.8598 120a 0.9072 2.16
99a -6.8598 121a 0.9329 2.13

162 singlet∆E (eV): 7.24Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8162 104a -1.3821 9.3
89a -9.8162 105a -1.1693 2.1
89a -9.8162 106a -1.1184 13.94
89a -9.8162 107a -1.0766 16
91a -8.9914 105a -1.1693 1.25
91a -8.9914 107a -1.0766 1.43
91a -8.9914 109a -0.6400 1.03
93a -8.7463 108a -0.8085 4.69
93a -8.7463 109a -0.6400 1.14
93a -8.7463 110a -0.5139 1.44

163 singlet∆E (eV): 7.25Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8162 104a -1.3821 7.04
89a -9.8162 105a -1.1693 1.67
89a -9.8162 106a -1.1184 10.44
89a -9.8162 107a -1.0766 12.45
93a -8.7463 108a -0.8085 1.86
95a -8.3890 110a -0.5139 4.9
96a -7.7416 112a -0.0390 2.72
96a -7.7416 113a 0.0442 8.2
96a -7.7416 114a 0.2087 3.28
97a -7.4124 115a 0.3389 2.1

164 singlet∆E (eV): 7.25Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8162 104a -1.3821 2.71
89a -9.8162 106a -1.1184 4.21
89a -9.8162 107a -1.0766 4.92
91a -8.9914 107a -1.0766 7.63
93a -8.7463 109a -0.6400 4.41
95a -8.3890 110a -0.5139 10.62
96a -7.7416 112a -0.0390 2.6
99a -6.8598 119a 0.7332 2.06
99a -6.8598 120a 0.9072 1.26
99a -6.8598 121a 0.9329 9.52

165 singlet∆E (eV): 7.26Osc. strength : 3.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8162 106a -1.1184 1.17
89a -9.8162 107a -1.0766 1.38
93a -8.7463 109a -0.6400 3.56
96a -7.7416 112a -0.0390 4.47
97a -7.4124 116a 0.4195 1.41
98a -7.3988 116a 0.4195 1.09
99a -6.8598 121a 0.9329 8.26
100a -6.8349 117a 0.5163 1.22
100a -6.8349 120a 0.9072 1.94
100a -6.8349 121a 0.9329 29.26

166 singlet∆E (eV): 7.26Osc. strength : 1.15E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.8162 107a -1.0766 1.1
91a -8.9914 106a -1.1184 1.16
91a -8.9914 107a -1.0766 7.93
91a -8.9914 108a -0.8085 1.9
92a -8.8078 107a -1.0766 1.56
96a -7.7416 112a -0.0390 8.29
97a -7.4124 115a 0.3389 1.09
97a -7.4124 116a 0.4195 3.75
98a -7.3988 116a 0.4195 2.06
99a -6.8598 120a 0.9072 2.38

167 singlet∆E (eV): 7.27Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 107a -1.0766 3.29
93a -8.7463 109a -0.6400 3.58
94a -8.5263 110a -0.5139 5.45
96a -7.7416 114a 0.2087 2.96
99a -6.8598 122a 1.0468 3.54
100a -6.8349 120a 0.9072 1.47
100a -6.8349 121a 0.9329 8.78
102a -6.4525 125a 1.2585 3.54
102a -6.4525 126a 1.3993 1.87
102a -6.4525 127a 1.4514 21.29

168 singlet∆E (eV): 7.28Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 1.13
91a -8.9914 107a -1.0766 7.72
92a -8.8078 110a -0.5139 1.14
93a -8.7463 109a -0.6400 5.05
95a -8.3890 110a -0.5139 14.44
96a -7.7416 112a -0.0390 4.4
96a -7.7416 113a 0.0442 2.86
97a -7.4124 115a 0.3389 1.83
97a -7.4124 116a 0.4195 3.15
98a -7.3988 115a 0.3389 1.49

169 singlet∆E (eV): 7.30Osc. strength : 3.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 109a -0.6400 3.32
93a -8.7463 109a -0.6400 4
93a -8.7463 110a -0.5139 2
94a -8.5263 110a -0.5139 1.31
96a -7.7416 112a -0.0390 11.72
96a -7.7416 113a 0.0442 3
96a -7.7416 114a 0.2087 22.35
96a -7.7416 116a 0.4195 1.63
96a -7.7416 117a 0.5163 5.11
96a -7.7416 118a 0.6882 1.36

170 singlet∆E (eV): 7.30Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 111a -0.3029 1.48
95a -8.3890 111a -0.3029 17.22
97a -7.4124 114a 0.2087 8.17
97a -7.4124 116a 0.4195 12.36
97a -7.4124 118a 0.6882 2.33
97a -7.4124 119a 0.7332 3.35
97a -7.4124 125a 1.2585 2.77
98a -7.3988 114a 0.2087 11.51
98a -7.3988 116a 0.4195 14.9
98a -7.3988 118a 0.6882 3.91

171 singlet∆E (eV): 7.31Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 113a 0.0442 1.85
97a -7.4124 115a 0.3389 2.14
97a -7.4124 116a 0.4195 1.24
97a -7.4124 118a 0.6882 1.14
97a -7.4124 123a 1.0820 1.31
98a -7.3988 114a 0.2087 1.03
98a -7.3988 115a 0.3389 1.56
98a -7.3988 123a 1.0820 1.22
99a -6.8598 122a 1.0468 32.07
99a -6.8598 123a 1.0820 2.71

172 singlet∆E (eV): 7.31Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 1.24
91a -8.9914 107a -1.0766 1.13
93a -8.7463 110a -0.5139 1.07
94a -8.5263 110a -0.5139 1.25
96a -7.7416 113a 0.0442 1.25
97a -7.4124 115a 0.3389 3.73
97a -7.4124 116a 0.4195 2.16
97a -7.4124 117a 0.5163 8.59
98a -7.3988 115a 0.3389 2.53
98a -7.3988 117a 0.5163 7.21

173 singlet∆E (eV): 7.32Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 1.03
91a -8.9914 107a -1.0766 4.32
91a -8.9914 109a -0.6400 6.39
92a -8.8078 109a -0.6400 2.1
92a -8.8078 110a -0.5139 4.36
93a -8.7463 110a -0.5139 8.76
95a -8.3890 110a -0.5139 1.67
96a -7.7416 114a 0.2087 1.28
97a -7.4124 114a 0.2087 1.13
97a -7.4124 117a 0.5163 1.21

174 singlet∆E (eV): 7.32Osc. strength : 5.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 106a -1.1184 1.95
91a -8.9914 107a -1.0766 2.86
91a -8.9914 109a -0.6400 3.68
91a -8.9914 110a -0.5139 1.48
92a -8.8078 109a -0.6400 3.54
92a -8.8078 110a -0.5139 4.29
93a -8.7463 109a -0.6400 1.84
93a -8.7463 110a -0.5139 6.25
94a -8.5263 110a -0.5139 9.66
95a -8.3890 110a -0.5139 2.35

175 singlet∆E (eV): 7.32Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 107a -1.0766 1.45
91a -8.9914 109a -0.6400 1.78
92a -8.8078 110a -0.5139 2.41
93a -8.7463 110a -0.5139 3.64
94a -8.5263 110a -0.5139 1.11
95a -8.3890 110a -0.5139 1.65
96a -7.7416 113a 0.0442 1.86
96a -7.7416 115a 0.3389 1.2
96a -7.7416 116a 0.4195 1.61
97a -7.4124 115a 0.3389 1.97

176 singlet∆E (eV): 7.34Osc. strength : 2.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.5263 110a -0.5139 10.14
95a -8.3890 110a -0.5139 2.31
96a -7.7416 113a 0.0442 1.02
96a -7.7416 114a 0.2087 1.26
97a -7.4124 115a 0.3389 1.03
99a -6.8598 123a 1.0820 3.86
99a -6.8598 124a 1.1734 2.1
99a -6.8598 126a 1.3993 1.92
102a -6.4525 126a 1.3993 17.88
102a -6.4525 127a 1.4514 5.28

177 singlet∆E (eV): 7.34Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 107a -1.0766 2.21
91a -8.9914 108a -0.8085 5.3
91a -8.9914 109a -0.6400 3.02
93a -8.7463 109a -0.6400 2.6
93a -8.7463 110a -0.5139 2.39
94a -8.5263 110a -0.5139 54.53
99a -6.8598 121a 0.9329 1.9
100a -6.8349 121a 0.9329 1.25
101a -6.8087 121a 0.9329 5.56
102a -6.4525 126a 1.3993 1.44

178 singlet∆E (eV): 7.35Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 108a -0.8085 2.71
97a -7.4124 116a 0.4195 1
99a -6.8598 120a 0.9072 1.67
99a -6.8598 123a 1.0820 9.91
99a -6.8598 124a 1.1734 2.46
100a -6.8349 121a 0.9329 2.45
102a -6.4525 128a 1.5461 28.16
103a -6.3924 126a 1.3993 5.81
103a -6.3924 128a 1.5461 15.65

179 singlet∆E (eV): 7.37Osc. strength : 5.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 108a -0.8085 4.43
96a -7.7416 117a 0.5163 1.46
97a -7.4124 118a 0.6882 1.55
97a -7.4124 122a 1.0468 1.43
99a -6.8598 120a 0.9072 1.87
99a -6.8598 122a 1.0468 6.46
99a -6.8598 123a 1.0820 27.08
100a -6.8349 122a 1.0468 1.03
100a -6.8349 123a 1.0820 2.19
102a -6.4525 126a 1.3993 7.85

180 singlet∆E (eV): 7.38Osc. strength : 9.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 104a -1.3821 1.08
91a -8.9914 107a -1.0766 1.13
91a -8.9914 108a -0.8085 46
94a -8.5263 110a -0.5139 2.84
97a -7.4124 118a 0.6882 2.5
97a -7.4124 119a 0.7332 1.01
98a -7.3988 117a 0.5163 1.08
98a -7.3988 118a 0.6882 4.69
99a -6.8598 120a 0.9072 1.32
102a -6.4525 126a 1.3993 6.7

181 singlet∆E (eV): 7.39Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -8.3890 111a -0.3029 4.63
97a -7.4124 117a 0.5163 17.19
97a -7.4124 118a 0.6882 4.77
97a -7.4124 119a 0.7332 9.62
97a -7.4124 125a 1.2585 1.16
98a -7.3988 114a 0.2087 1.06
98a -7.3988 116a 0.4195 1.63
98a -7.3988 117a 0.5163 21.48
98a -7.3988 118a 0.6882 6.68
98a -7.3988 119a 0.7332 15.86

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 108a -0.8085 14.34
95a -8.3890 111a -0.3029 4.83
96a -7.7416 115a 0.3389 3.14
96a -7.7416 116a 0.4195 1.53
97a -7.4124 116a 0.4195 1.56
97a -7.4124 117a 0.5163 6.36
97a -7.4124 119a 0.7332 7.43
98a -7.3988 115a 0.3389 1.77
98a -7.3988 117a 0.5163 8.22
98a -7.3988 118a 0.6882 15.76

183 singlet∆E (eV): 7.40Osc. strength : 7.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 108a -0.8085 5.15
95a -8.3890 111a -0.3029 5.88
96a -7.7416 115a 0.3389 2.05
96a -7.7416 116a 0.4195 1.72
97a -7.4124 114a 0.2087 1.24
97a -7.4124 115a 0.3389 2.43
97a -7.4124 116a 0.4195 1.36
97a -7.4124 117a 0.5163 9.3
97a -7.4124 118a 0.6882 17.73
97a -7.4124 121a 0.9329 2.15

184 singlet∆E (eV): 7.41Osc. strength : 1.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 108a -0.8085 2.75
97a -7.4124 118a 0.6882 1.02
98a -7.3988 118a 0.6882 2.36
100a -6.8349 122a 1.0468 2.14
100a -6.8349 125a 1.2585 1.42
100a -6.8349 126a 1.3993 1.39
101a -6.8087 118a 0.6882 2.1
101a -6.8087 122a 1.0468 12.03
101a -6.8087 123a 1.0820 4.81
101a -6.8087 124a 1.1734 2.45

185 singlet∆E (eV): 7.41Osc. strength : 5.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 122a 1.0468 2.8
99a -6.8598 123a 1.0820 1.63
100a -6.8349 123a 1.0820 1.44
101a -6.8087 118a 0.6882 1.01
101a -6.8087 122a 1.0468 10.23
101a -6.8087 123a 1.0820 1.47
101a -6.8087 125a 1.2585 4.32
101a -6.8087 126a 1.3993 10.02
101a -6.8087 127a 1.4514 2.37
102a -6.4525 130a 1.6987 3.8

186 singlet∆E (eV): 7.43Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -6.8598 122a 1.0468 1.06
99a -6.8598 125a 1.2585 1.83
100a -6.8349 116a 0.4195 1.32
100a -6.8349 119a 0.7332 1.18
100a -6.8349 120a 0.9072 4.05
100a -6.8349 122a 1.0468 18.43
100a -6.8349 123a 1.0820 11.37
100a -6.8349 124a 1.1734 5.73
100a -6.8349 126a 1.3993 12.11
100a -6.8349 127a 1.4514 6.65

187 singlet∆E (eV): 7.45Osc. strength : 8.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 115a 0.3389 2.88
96a -7.7416 116a 0.4195 3.69
96a -7.7416 117a 0.5163 3.27
96a -7.7416 118a 0.6882 1.53
98a -7.3988 119a 0.7332 1.6
99a -6.8598 124a 1.1734 13.55
99a -6.8598 125a 1.2585 23.43
100a -6.8349 122a 1.0468 1.31
100a -6.8349 124a 1.1734 1.92
100a -6.8349 125a 1.2585 1.7

188 singlet∆E (eV): 7.47Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 114a 0.2087 1.76
96a -7.7416 115a 0.3389 1.96
96a -7.7416 116a 0.4195 2.23
96a -7.7416 117a 0.5163 7.68
99a -6.8598 121a 0.9329 1.23
99a -6.8598 122a 1.0468 1.2
99a -6.8598 124a 1.1734 5.27
99a -6.8598 125a 1.2585 1.92
100a -6.8349 122a 1.0468 1.02
101a -6.8087 119a 0.7332 1.42

189 singlet∆E (eV): 7.47Osc. strength : 1.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 108a -0.8085 2.4
96a -7.7416 115a 0.3389 10.85
96a -7.7416 116a 0.4195 12.77
96a -7.7416 117a 0.5163 6.42
96a -7.7416 119a 0.7332 1.65
97a -7.4124 118a 0.6882 9.85
97a -7.4124 121a 0.9329 1.15
98a -7.3988 118a 0.6882 6.34
99a -6.8598 121a 0.9329 1.13
99a -6.8598 124a 1.1734 2.78

190 singlet∆E (eV): 7.48Osc. strength : 6.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 114a 0.2087 1.29
96a -7.7416 115a 0.3389 3.15
96a -7.7416 117a 0.5163 4.6
99a -6.8598 122a 1.0468 1.52
99a -6.8598 124a 1.1734 2.83
100a -6.8349 119a 0.7332 1.02
100a -6.8349 122a 1.0468 1.49
100a -6.8349 124a 1.1734 3.38
100a -6.8349 126a 1.3993 1.52
101a -6.8087 117a 0.5163 1.02

191 singlet∆E (eV): 7.48Osc. strength : 1.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.7463 110a -0.5139 1
96a -7.7416 114a 0.2087 6.27
96a -7.7416 115a 0.3389 18.86
96a -7.7416 117a 0.5163 21.31
96a -7.7416 119a 0.7332 1.32
97a -7.4124 115a 0.3389 1.23
97a -7.4124 116a 0.4195 1.42
99a -6.8598 125a 1.2585 3.47
99a -6.8598 126a 1.3993 3.32
102a -6.4525 130a 1.6987 1.66

192 singlet∆E (eV): 7.50Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 109a -0.6400 1.69
96a -7.7416 116a 0.4195 2.68
96a -7.7416 117a 0.5163 1.6
99a -6.8598 120a 0.9072 1.18
99a -6.8598 124a 1.1734 20.74
99a -6.8598 125a 1.2585 2.25
99a -6.8598 126a 1.3993 2.51
102a -6.4525 127a 1.4514 1.72
102a -6.4525 129a 1.6248 11.7
102a -6.4525 131a 1.8271 1.88

193 singlet∆E (eV): 7.51Osc. strength : 8.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.9914 109a -0.6400 1.47
92a -8.8078 109a -0.6400 28.43
93a -8.7463 109a -0.6400 7.45
93a -8.7463 110a -0.5139 3.87
94a -8.5263 113a 0.0442 1.32
95a -8.3890 109a -0.6400 3.22
95a -8.3890 113a 0.0442 2.28
96a -7.7416 115a 0.3389 1.56
96a -7.7416 116a 0.4195 2.65
98a -7.3988 118a 0.6882 1.04

194 singlet∆E (eV): 7.51Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 109a -0.6400 1.57
100a -6.8349 118a 0.6882 1.03
100a -6.8349 120a 0.9072 2.35
100a -6.8349 121a 0.9329 4.43
100a -6.8349 122a 1.0468 6.71
100a -6.8349 124a 1.1734 41.01
100a -6.8349 126a 1.3993 12.59
100a -6.8349 128a 1.5461 1.24
100a -6.8349 132a 1.8585 1.37
101a -6.8087 124a 1.1734 6.81

195 singlet∆E (eV): 7.52Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 109a -0.6400 14.06
93a -8.7463 109a -0.6400 2.26
93a -8.7463 110a -0.5139 1.81
95a -8.3890 109a -0.6400 1.12
95a -8.3890 112a -0.0390 1.18
96a -7.7416 115a 0.3389 1.08
96a -7.7416 116a 0.4195 11.08
96a -7.7416 118a 0.6882 1.18
97a -7.4124 118a 0.6882 2.54
98a -7.3988 118a 0.6882 1.26

196 singlet∆E (eV): 7.52Osc. strength : 7.87E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 109a -0.6400 2.94
95a -8.3890 112a -0.0390 1.33
96a -7.7416 116a 0.4195 6.66
97a -7.4124 119a 0.7332 1.69
99a -6.8598 124a 1.1734 3.74
99a -6.8598 125a 1.2585 5.47
100a -6.8349 124a 1.1734 3.29
102a -6.4525 128a 1.5461 1.23
102a -6.4525 129a 1.6248 9.45
102a -6.4525 130a 1.6987 33.41

197 singlet∆E (eV): 7.54Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.8078 109a -0.6400 1.3
96a -7.7416 116a 0.4195 9.64
96a -7.7416 117a 0.5163 6.21
96a -7.7416 118a 0.6882 6.85
97a -7.4124 119a 0.7332 4.94
97a -7.4124 120a 0.9072 5.58
97a -7.4124 121a 0.9329 1.7
98a -7.3988 119a 0.7332 2.58
98a -7.3988 120a 0.9072 2.76
98a -7.3988 121a 0.9329 2.28

198 singlet∆E (eV): 7.55Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.7416 115a 0.3389 4.56
96a -7.7416 116a 0.4195 1.07
96a -7.7416 118a 0.6882 3.8
97a -7.4124 120a 0.9072 1.64
97a -7.4124 121a 0.9329 1.11
98a -7.3988 120a 0.9072 1.75
99a -6.8598 123a 1.0820 1.41
99a -6.8598 124a 1.1734 4.44
99a -6.8598 125a 1.2585 12.12
99a -6.8598 126a 1.3993 3.45

199 singlet∆E (eV): 7.57Osc. strength : 8.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 115a 0.3389 1.01
97a -7.4124 118a 0.6882 5.47
97a -7.4124 119a 0.7332 4.38
97a -7.4124 120a 0.9072 4.28
97a -7.4124 121a 0.9329 3.56
98a -7.3988 115a 0.3389 1.36
98a -7.3988 118a 0.6882 6.56
98a -7.3988 119a 0.7332 9.05
98a -7.3988 120a 0.9072 6.6
98a -7.3988 121a 0.9329 5.38

200 singlet∆E (eV): 7.57Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -7.4124 118a 0.6882 3.21
97a -7.4124 119a 0.7332 2.66
97a -7.4124 120a 0.9072 2.12
97a -7.4124 121a 0.9329 2.54
98a -7.3988 118a 0.6882 4.93
98a -7.3988 119a 0.7332 6.06
98a -7.3988 120a 0.9072 4.92
98a -7.3988 121a 0.9329 2.88
100a -6.8349 123a 1.0820 1.71
100a -6.8349 124a 1.1734 1.42

Final results

Total Energy -1931.49013901 Eh
Final Single Point Energy -1931.40398876
Nuclear Repulsion 2702.75312786 Eh

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