GENERAL INFO

Title: /Principal_dataset/3f 3f-f-cation_methanol__TDDFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328794
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C16H18N6O3S2
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 C22 1.647688
S2 C20 1.649724
H3 C11 1.084438
N4 H27 1.024766
N4 H41 1.027975
N4 C23 1.441737
N4 H28 1.062434
N5 H30 1.024959
N5 H40 1.026908
N5 C17 1.437549
N5 H29 1.069275
O6 C26 1.231020
O7 C16 1.231344
C8 C12 1.514893
C8 C25 1.504821
C8 C15 1.510940
C8 H31 1.092116
C9 H32 1.083543
C9 C11 1.383776
C9 C10 1.388208
C10 H33 1.082344
C10 C12 1.385844
C11 C13 1.387705
C12 C14 1.405879
C13 H34 1.081888
C13 C14 1.389751
C14 O35 1.349084
C15 C17 1.346090
C15 C16 1.446152
C16 N18 1.369773
C17 N19 1.354222
N18 H39 1.014769
N18 C20 1.358907
N19 H38 1.015279
N19 C20 1.359839
N21 H37 1.015343
N21 C22 1.362679
N21 C23 1.350458
C22 N24 1.358461
C23 C25 1.350417
N24 C26 1.371037
N24 H36 1.015258
C25 C26 1.444621
O35 C42 1.417556
C42 H45 1.093504
C42 H43 1.088834
C42 H44 1.093617

Solvation input

CPCM Dielectric -0.36579314Eh

Parameters:
Epsilon 32.6130
Refrac 1.3288
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1969.48197492 Eh
Nuclear Repulsion 2961.22327576 Eh
Electronic Energy -4930.70525068 Eh
One Electron Energy -8532.70313855 Eh
Two Electron Energy 3601.99788787 Eh
Potential Energy -3931.34389629 Eh
Kinetic Energy 1961.86192138 Eh
Virial Ratio 2.00388409

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.56711 -0.00894 0.55817
y -0.93221 -0.64800 -1.58021
z 20.64194 -18.84413 1.79781
μ [Debye] 6.24721

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 -72.378155 0.00 0 0.0000
1 singlet -72.244292 3.64 29379 340.378 4.32E-03 2.26E-02 3.43E-02 2.16E-01 2.20E-01
2 singlet -72.242052 3.70 29871 334.777 6.07E-04 -2.55E-02 9.39E-03 7.71E-02 8.18E-02
3 singlet -72.240384 3.75 30237 330.722 1.76E-04 -3.30E-02 7.00E-03 -2.80E-02 4.38E-02
4 singlet -72.232456 3.96 31977 312.726 9.70E-04 6.98E-02 -6.91E-02 -1.82E-02 9.99E-02
5 singlet -72.231541 3.99 32178 310.776 2.80E-01 -1.36 8.80E-01 4.77E-01 1.69
6 singlet -72.225048 4.17 33603 297.597 2.46E-02 1.91E-01 -7.67E-02 4.46E-01 4.91E-01
7 singlet -72.224391 4.18 33747 296.324 1.40E-03 -9.01E-02 3.84E-02 -6.42E-02 1.17E-01
8 singlet -72.222546 4.23 34152 292.810 3.65E-04 1.05E-02 2.84E-02 -5.10E-02 5.93E-02
9 singlet -72.219846 4.31 34745 287.816 7.55E-03 -1.13E-01 -1.54E-01 -1.86E-01 2.67E-01
10 singlet -72.215545 4.42 35689 280.204 1.96E-03 3.96E-02 7.68E-03 1.28E-01 1.34E-01
11 singlet -72.213407 4.48 36158 276.569 2.75E-03 -3.64E-02 1.91E-02 1.52E-01 1.58E-01
12 singlet -72.212972 4.49 36253 275.840 1.38E-03 -7.21E-02 3.22E-02 7.96E-02 1.12E-01
13 singlet -72.212378 4.51 36384 274.851 1.42E-02 1.94E-01 -2.33E-02 3.00E-01 3.58E-01
14 singlet -72.211078 4.55 36669 272.713 1.11E-01 -9.12E-01 9.53E-02 4.00E-01 1.00
15 singlet -72.207626 4.64 37427 267.192 3.23E-03 -1.56E-01 3.80E-02 -4.99E-02 1.68E-01
16 singlet -72.203643 4.75 38301 261.094 3.39E-01 1.64 -3.19E-01 -3.29E-01 1.70
17 singlet -72.201076 4.82 38864 257.308 5.01E-02 3.72E-01 -9.84E-02 -5.25E-01 6.51E-01
18 singlet -72.197247 4.92 39705 251.862 3.17E-01 1.46 -4.21E-01 5.56E-01 1.62
19 singlet -72.193972 5.01 40423 247.385 3.87E-04 -5.22E-02 -1.75E-02 1.13E-02 5.62E-02
20 singlet -72.191872 5.07 40884 244.595 5.76E-01 -4.23E-01 1.12E-01 2.10 2.15
21 singlet -72.189230 5.14 41464 241.175 3.44E-04 -1.46E-02 3.75E-02 3.34E-02 5.23E-02
22 singlet -72.188907 5.15 41535 240.763 1.93E-01 1.16 -4.18E-01 -5.89E-02 1.23
23 singlet -72.188125 5.17 41707 239.773 3.58E-03 -5.13E-02 6.57E-02 -1.45E-01 1.68E-01
24 singlet -72.185627 5.24 42255 236.662 6.43E-03 -2.55E-03 -1.77E-02 2.23E-01 2.23E-01
25 singlet -72.179569 5.40 43584 229.442 2.25E-02 2.80E-01 -2.91E-01 7.71E-02 4.12E-01
26 singlet -72.178089 5.44 43909 227.745 7.45E-03 1.97E-01 6.31E-02 -1.13E-01 2.36E-01
27 singlet -72.174007 5.56 44805 223.191 1.12E-02 6.44E-02 -2.11E-01 -1.83E-01 2.87E-01
28 singlet -72.173723 5.56 44868 222.880 8.78E-03 -2.13E-01 -4.71E-02 -1.29E-01 2.53E-01
29 singlet -72.172436 5.60 45150 221.487 1.71E-03 1.67E-02 7.71E-02 7.91E-02 1.11E-01
30 singlet -72.171994 5.61 45247 221.012 6.28E-03 8.69E-02 1.06E-01 1.63E-01 2.13E-01
31 singlet -72.166427 5.76 46469 215.201 1.38E-02 -2.15E-01 1.48E-01 1.73E-01 3.13E-01
32 singlet -72.164079 5.83 46984 212.840 1.70E-02 -1.42E-02 1.89E-01 -2.89E-01 3.45E-01
33 singlet -72.162733 5.86 47280 211.510 2.36E-03 -2.67E-02 -1.18E-01 -4.04E-02 1.28E-01
34 singlet -72.162238 5.88 47388 211.026 4.00E-02 2.20E-01 4.62E-01 1.23E-01 5.27E-01
35 singlet -72.160902 5.91 47681 209.728 2.05E-02 2.07E-01 -1.07E-01 -2.95E-01 3.76E-01
36 singlet -72.160452 5.92 47780 209.295 4.18E-02 -1.05E-01 -5.15E-01 1.04E-01 5.36E-01
37 singlet -72.159517 5.95 47985 208.399 3.21E-02 1.93E-01 1.46E-01 -4.02E-01 4.69E-01
38 singlet -72.158843 5.97 48133 207.759 3.42E-02 3.74E-01 2.47E-01 -1.82E-01 4.84E-01
39 singlet -72.158723 5.97 48160 207.645 7.45E-02 6.71E-01 2.12E-01 1.14E-01 7.14E-01
40 singlet -72.155337 6.06 48903 204.490 1.10E-02 -2.40E-01 -8.23E-02 -9.93E-02 2.73E-01
41 singlet -72.154261 6.09 49139 203.507 3.67E-02 3.12E-01 -3.85E-01 -8.17E-03 4.96E-01
42 singlet -72.153664 6.11 49270 202.966 4.18E-03 -6.45E-02 -1.30E-01 8.26E-02 1.67E-01
43 singlet -72.153453 6.11 49316 202.775 5.06E-03 -1.79E-01 -1.71E-02 -3.66E-02 1.83E-01
44 singlet -72.153180 6.12 49376 202.529 6.53E-03 -1.81E-01 -8.11E-02 -6.24E-02 2.08E-01
45 singlet -72.150948 6.18 49866 200.539 1.45E-02 2.06E-01 7.68E-02 -2.17E-01 3.09E-01
46 singlet -72.150692 6.19 49922 200.314 4.09E-02 -3.16E-01 3.44E-01 2.27E-01 5.19E-01
47 singlet -72.149771 6.21 50124 199.506 1.64E-02 4.58E-02 3.09E-01 -1.00E-01 3.28E-01
48 singlet -72.149551 6.22 50173 199.314 4.33E-02 -2.67E-01 3.42E-01 3.09E-01 5.33E-01
49 singlet -72.147830 6.27 50550 197.825 6.82E-02 3.10E-01 -5.83E-01 8.64E-02 6.66E-01
50 singlet -72.146110 6.31 50928 196.359 8.84E-03 1.91E-01 1.43E-01 5.62E-03 2.39E-01
51 singlet -72.144585 6.36 51262 195.077 2.54E-01 -5.56E-01 1.08 3.83E-01 1.27
52 singlet -72.144480 6.36 51285 194.989 7.52E-02 -1.86E-01 6.36E-01 2.08E-01 6.95E-01
53 singlet -72.143700 6.38 51457 194.340 4.24E-02 -1.01E-01 -4.96E-01 -1.21E-01 5.20E-01
54 singlet -72.142792 6.40 51656 193.590 1.15E-02 1.92E-01 -1.20E-01 -1.48E-01 2.71E-01
55 singlet -72.142493 6.41 51722 193.345 3.32E-02 1.43E-01 -3.83E-01 -2.08E-01 4.59E-01
56 singlet -72.141629 6.44 51911 192.639 1.82E-02 -2.48E-01 2.28E-01 -3.78E-02 3.40E-01
57 singlet -72.141358 6.44 51971 192.418 4.27E-03 -3.07E-02 -9.40E-02 -1.31E-01 1.64E-01
58 singlet -72.141116 6.45 52024 192.222 1.09E-02 3.58E-02 1.80E-01 1.88E-01 2.62E-01
59 singlet -72.140654 6.46 52125 191.848 6.96E-02 -4.06E-02 6.35E-01 1.84E-01 6.63E-01
60 singlet -72.139720 6.49 52330 191.096 9.82E-03 1.19E-01 1.66E-01 1.41E-01 2.48E-01
61 singlet -72.139555 6.49 52366 190.964 2.93E-03 -1.02E-01 8.21E-02 -3.28E-02 1.35E-01
62 singlet -72.138930 6.51 52504 190.465 7.26E-04 6.98E-03 4.39E-02 -5.07E-02 6.74E-02
63 singlet -72.138429 6.52 52614 190.067 1.78E-03 -3.61E-02 5.90E-02 -7.97E-02 1.05E-01
64 singlet -72.138112 6.53 52683 189.816 1.44E-03 6.33E-02 4.95E-02 -5.05E-02 9.49E-02
65 singlet -72.137953 6.54 52718 189.691 1.12E-02 -2.26E-01 1.61E-02 1.36E-01 2.64E-01
66 singlet -72.137393 6.55 52841 189.249 1.83E-02 2.71E-01 -2.01E-01 3.72E-03 3.37E-01
67 singlet -72.136365 6.58 53067 188.445 1.90E-02 -7.09E-02 3.29E-01 6.64E-02 3.43E-01
68 singlet -72.135808 6.59 53189 188.011 2.92E-02 -1.89E-01 3.81E-01 6.66E-03 4.25E-01
69 singlet -72.135217 6.61 53319 187.554 3.35E-02 2.01E-01 -3.09E-01 -2.65E-01 4.55E-01
70 singlet -72.133991 6.64 53588 186.612 8.03E-03 -2.12E-01 5.98E-02 -2.75E-02 2.22E-01
71 singlet -72.133142 6.67 53774 185.966 3.64E-03 -1.28E-03 1.45E-01 -3.24E-02 1.49E-01
72 singlet -72.132087 6.70 54005 185.168 1.47E-03 -4.89E-02 7.92E-02 -1.71E-02 9.47E-02
73 singlet -72.131486 6.71 54137 184.717 1.05E-01 -6.50E-01 -2.75E-01 3.75E-01 7.99E-01
74 singlet -72.131307 6.72 54177 184.583 7.36E-02 -6.08E-01 -2.24E-01 1.64E-01 6.69E-01
75 singlet -72.130823 6.73 54283 184.222 3.89E-03 -6.29E-02 1.00E-01 9.76E-02 1.53E-01
76 singlet -72.130438 6.74 54367 183.935 7.90E-02 4.31E-01 3.18E-01 4.36E-01 6.91E-01
77 singlet -72.129859 6.76 54494 183.507 3.95E-02 2.09E-03 4.93E-02 4.85E-01 4.88E-01
78 singlet -72.129758 6.76 54517 183.432 1.46E-02 -2.73E-01 1.13E-01 2.83E-02 2.97E-01
79 singlet -72.129339 6.77 54609 183.123 2.38E-02 1.91E-02 -3.54E-01 -1.33E-01 3.79E-01
80 singlet -72.128876 6.78 54710 182.783 4.60E-02 1.14E-03 4.05E-01 3.34E-01 5.26E-01
81 singlet -72.128504 6.79 54792 182.511 1.03E-02 -1.46E-01 -6.66E-02 1.91E-01 2.49E-01
82 singlet -72.127757 6.81 54956 181.966 1.80E-02 2.05E-01 1.95E-01 1.65E-01 3.28E-01
83 singlet -72.127081 6.83 55104 181.476 1.75E-01 -6.71E-01 -4.56E-01 -6.23E-01 1.02
84 singlet -72.126108 6.86 55318 180.776 3.86E-01 -8.64E-01 -3.84E-01 -1.18 1.51
85 singlet -72.125690 6.87 55409 180.476 7.94E-02 3.02E-01 2.39E-01 5.68E-01 6.87E-01
86 singlet -72.124043 6.91 55771 179.307 1.49E-02 2.79E-01 8.47E-02 5.24E-02 2.96E-01
87 singlet -72.123503 6.93 55889 178.927 2.98E-02 -2.40E-01 -1.69E-01 2.99E-01 4.19E-01
88 singlet -72.123251 6.94 55945 178.749 1.02E-03 4.40E-03 6.11E-02 4.78E-02 7.77E-02
89 singlet -72.122673 6.95 56072 178.345 6.48E-02 -4.64E-02 -4.19E-01 -4.50E-01 6.16E-01
90 singlet -72.122396 6.96 56132 178.152 1.09E-01 -7.03E-01 -2.09E-01 3.24E-01 8.02E-01
91 singlet -72.122162 6.97 56184 177.989 2.69E-02 2.59E-01 1.86E-01 2.36E-01 3.97E-01
92 singlet -72.121217 6.99 56391 177.335 3.19E-03 -1.20E-01 5.78E-02 2.90E-02 1.36E-01
93 singlet -72.120418 7.01 56566 176.785 1.14E-02 2.51E-01 1.67E-02 -6.01E-02 2.58E-01
94 singlet -72.120116 7.02 56633 176.578 8.96E-03 7.48E-02 -2.09E-01 4.88E-02 2.28E-01
95 singlet -72.119669 7.03 56731 176.272 3.75E-02 4.00E-01 9.79E-02 -2.18E-01 4.66E-01
96 singlet -72.118860 7.06 56908 175.723 1.23E-02 -2.42E-01 9.31E-02 -6.34E-02 2.67E-01
97 singlet -72.118654 7.06 56954 175.583 3.03E-02 -5.00E-02 -9.62E-02 -4.04E-01 4.18E-01
98 singlet -72.118452 7.07 56998 175.447 2.38E-02 -3.21E-02 3.44E-01 1.34E-01 3.71E-01
99 singlet -72.118114 7.08 57072 175.219 1.02E-02 1.31E-01 1.84E-01 8.78E-02 2.43E-01
100 singlet -72.117848 7.08 57131 175.040 6.30E-02 5.65E-01 6.09E-02 -2.01E-01 6.02E-01
101 singlet -72.117067 7.10 57302 174.516 3.06E-03 1.07E-01 3.87E-02 -6.70E-02 1.32E-01
102 singlet -72.116688 7.11 57385 174.263 2.14E-02 -1.11E-01 -3.14E-01 -1.08E-01 3.51E-01
103 singlet -72.116370 7.12 57455 174.051 1.58E-03 8.46E-02 1.06E-02 -4.23E-02 9.52E-02
104 singlet -72.116198 7.13 57493 173.937 3.52E-03 6.57E-02 1.23E-01 -2.56E-02 1.42E-01
105 singlet -72.115754 7.14 57590 173.643 2.25E-03 2.62E-02 5.21E-02 -9.72E-02 1.13E-01
106 singlet -72.115399 7.15 57668 173.408 1.84E-02 -7.95E-02 -3.87E-02 3.12E-01 3.24E-01
107 singlet -72.114698 7.17 57822 172.947 2.92E-02 -2.62E-01 9.38E-02 -2.98E-01 4.08E-01
108 singlet -72.114377 7.18 57892 172.736 1.41E-02 2.82E-01 3.29E-02 5.78E-03 2.84E-01
109 singlet -72.113657 7.20 58050 172.266 1.19E-02 2.07E-01 9.89E-02 -1.22E-01 2.60E-01
110 singlet -72.113348 7.21 58118 172.065 1.22E-02 1.53E-01 -1.63E-01 1.38E-01 2.63E-01
111 singlet -72.112908 7.22 58215 171.780 7.02E-03 1.85E-01 2.44E-02 -6.97E-02 1.99E-01
112 singlet -72.112760 7.22 58247 171.684 1.76E-02 -5.00E-02 2.78E-02 -3.10E-01 3.15E-01
113 singlet -72.112553 7.23 58293 171.550 2.71E-03 -7.13E-02 7.38E-02 -6.91E-02 1.23E-01
114 singlet -72.111942 7.24 58427 171.156 1.11E-02 4.62E-02 -8.76E-02 -2.29E-01 2.50E-01
115 singlet -72.111590 7.25 58504 170.930 1.53E-02 -1.41E-01 3.64E-02 -2.54E-01 2.93E-01
116 singlet -72.111212 7.26 58587 170.688 4.85E-02 -5.18E-01 -2.80E-02 -5.54E-02 5.22E-01
117 singlet -72.111004 7.27 58633 170.555 6.71E-03 8.42E-02 1.31E-01 -1.15E-01 1.94E-01
118 singlet -72.109937 7.30 58867 169.877 1.52E-03 -6.98E-02 -1.29E-02 -5.88E-02 9.22E-02
119 singlet -72.109807 7.30 58895 169.794 2.82E-02 -3.17E-02 -3.47E-01 -1.90E-01 3.97E-01
120 singlet -72.109630 7.31 58934 169.682 3.43E-02 1.13E-01 1.98E-02 -4.22E-01 4.38E-01
121 singlet -72.109084 7.32 59054 169.338 2.77E-03 1.15E-01 -3.12E-02 3.27E-02 1.24E-01
122 singlet -72.108455 7.34 59192 168.943 7.02E-03 -1.57E-01 9.89E-02 6.65E-02 1.97E-01
123 singlet -72.107829 7.36 59330 168.552 8.04E-03 4.88E-02 2.03E-01 2.99E-02 2.11E-01
124 singlet -72.107676 7.36 59363 168.457 2.23E-02 2.26E-01 2.27E-01 -1.44E-01 3.52E-01
125 singlet -72.107500 7.36 59402 168.347 2.63E-02 -1.00E-01 -3.07E-01 2.02E-01 3.81E-01
126 singlet -72.107034 7.38 59504 168.058 8.98E-03 1.32E-01 -1.72E-01 4.75E-02 2.22E-01
127 singlet -72.106407 7.39 59642 167.670 2.55E-03 5.60E-02 -1.04E-01 6.49E-03 1.18E-01
128 singlet -72.105556 7.42 59828 167.147 1.76E-02 8.63E-02 -2.93E-01 -5.83E-02 3.11E-01
129 singlet -72.105418 7.42 59859 167.062 3.34E-03 -9.80E-02 -1.72E-02 -9.21E-02 1.35E-01
130 singlet -72.105147 7.43 59918 166.896 9.84E-04 4.12E-02 -2.62E-02 5.49E-02 7.35E-02
131 singlet -72.104564 7.44 60046 166.541 9.07E-03 2.08E-01 -1.30E-02 7.71E-02 2.23E-01
132 singlet -72.103689 7.47 60238 166.010 5.12E-04 -1.55E-02 7.79E-03 -4.99E-02 5.29E-02
133 singlet -72.102795 7.49 60434 165.471 5.62E-03 -1.70E-01 1.25E-02 -3.57E-02 1.74E-01
134 singlet -72.102561 7.50 60486 165.330 5.33E-03 1.27E-01 -1.49E-02 -1.11E-01 1.70E-01
135 singlet -72.102273 7.51 60549 165.158 1.22E-02 -2.14E-01 7.87E-03 1.43E-01 2.58E-01
136 singlet -72.101924 7.52 60625 164.949 7.16E-03 -1.36E-01 8.67E-02 1.12E-01 1.97E-01
137 singlet -72.101550 7.53 60708 164.726 7.34E-03 -3.20E-02 1.29E-02 1.96E-01 1.99E-01
138 singlet -72.101419 7.53 60736 164.648 3.78E-03 -1.29E-01 5.13E-03 -6.16E-02 1.43E-01
139 singlet -72.101085 7.54 60810 164.450 3.04E-02 1.02E-01 3.92E-01 1.30E-03 4.05E-01
140 singlet -72.100805 7.55 60871 164.284 8.49E-03 2.16E-02 -1.80E-01 1.13E-01 2.14E-01
141 singlet -72.100442 7.56 60951 164.069 1.09E-02 1.59E-01 -8.11E-02 1.65E-01 2.43E-01
142 singlet -72.100291 7.56 60984 163.980 1.98E-02 -1.31E-01 -2.85E-01 -9.13E-02 3.27E-01
143 singlet -72.100022 7.57 61043 163.821 2.12E-02 2.43E-01 2.24E-01 7.03E-02 3.38E-01
144 singlet -72.099861 7.57 61078 163.726 1.63E-02 -1.68E-01 2.43E-01 -1.52E-02 2.96E-01
145 singlet -72.098869 7.60 61296 163.144 7.99E-04 -3.57E-02 -4.97E-02 2.33E-02 6.55E-02
146 singlet -72.098172 7.62 61449 162.739 1.46E-03 8.02E-02 -3.76E-02 9.30E-04 8.86E-02
147 singlet -72.098043 7.62 61477 162.663 1.68E-03 -5.85E-02 -6.47E-02 3.76E-02 9.51E-02
148 singlet -72.097719 7.63 61548 162.476 4.80E-03 3.76E-02 1.31E-01 8.32E-02 1.60E-01
149 singlet -72.097585 7.63 61578 162.398 1.74E-03 9.65E-03 -5.21E-03 9.59E-02 9.65E-02
150 singlet -72.097153 7.65 61673 162.148 1.07E-02 3.96E-02 2.25E-01 -6.98E-02 2.39E-01
151 singlet -72.097049 7.65 61695 162.088 8.54E-03 -1.17E-01 -3.79E-02 -1.73E-01 2.13E-01
152 singlet -72.096670 7.66 61779 161.870 1.38E-03 -2.12E-02 8.31E-02 3.80E-04 8.58E-02
153 singlet -72.096447 7.67 61827 161.742 7.05E-04 2.17E-02 -2.57E-02 5.12E-02 6.13E-02
154 singlet -72.095801 7.68 61969 161.372 6.04E-02 -4.98E-01 -2.16E-01 -1.60E-01 5.66E-01
155 singlet -72.095413 7.69 62054 161.150 6.59E-03 -1.86E-01 3.78E-03 1.33E-02 1.87E-01
156 singlet -72.095337 7.70 62071 161.107 2.09E-02 1.84E-01 -1.44E-01 -2.37E-01 3.33E-01
157 singlet -72.095100 7.70 62123 160.972 4.10E-03 -1.09E-02 6.68E-02 -1.30E-01 1.47E-01
158 singlet -72.094854 7.71 62177 160.832 3.29E-03 1.09E-02 -5.67E-02 -1.18E-01 1.32E-01
159 singlet -72.094592 7.72 62235 160.684 4.16E-03 -1.38E-02 -1.03E-01 -1.05E-01 1.48E-01
160 singlet -72.094295 7.72 62300 160.516 7.16E-03 4.05E-02 8.20E-02 1.71E-01 1.94E-01
161 singlet -72.094022 7.73 62360 160.362 1.28E-02 -1.58E-01 -1.23E-01 1.65E-01 2.60E-01
162 singlet -72.093951 7.73 62375 160.321 7.66E-04 3.09E-02 -3.23E-02 4.52E-02 6.36E-02
163 singlet -72.093319 7.75 62514 159.966 2.73E-03 -4.77E-02 -1.96E-02 1.08E-01 1.19E-01
164 singlet -72.092840 7.76 62619 159.697 7.40E-02 5.46E-01 -9.39E-04 -3.01E-01 6.24E-01
165 singlet -72.092080 7.78 62786 159.273 2.51E-02 -3.31E-01 -1.29E-01 7.04E-02 3.62E-01
166 singlet -72.091638 7.80 62883 159.027 7.37E-03 1.33E-01 8.95E-02 -1.12E-01 1.96E-01
167 singlet -72.091222 7.81 62974 158.797 2.84E-02 -2.99E-01 1.91E-01 -1.48E-01 3.85E-01
168 singlet -72.091123 7.81 62996 158.742 2.93E-02 1.88E-01 3.32E-01 8.61E-02 3.91E-01
169 singlet -72.090561 7.83 63119 158.432 1.54E-02 -9.87E-03 2.10E-01 -1.89E-01 2.83E-01
170 singlet -72.090349 7.83 63166 158.315 1.39E-02 -1.61E-01 2.09E-01 5.15E-02 2.69E-01
171 singlet -72.090156 7.84 63208 158.209 7.98E-03 6.76E-03 -2.11E-02 2.02E-01 2.03E-01
172 singlet -72.089790 7.85 63289 158.008 1.12E-02 1.12E-01 2.13E-01 -1.05E-02 2.41E-01
173 singlet -72.089487 7.85 63355 157.842 1.51E-02 -1.19E-01 -2.53E-01 -1.01E-02 2.80E-01
174 singlet -72.089200 7.86 63418 157.685 9.56E-03 1.74E-01 1.59E-03 1.38E-01 2.22E-01
175 singlet -72.088989 7.87 63464 157.570 2.20E-02 3.32E-03 3.17E-01 1.16E-01 3.38E-01
176 singlet -72.088755 7.87 63516 157.443 1.03E-02 1.10E-01 1.63E-01 1.21E-01 2.31E-01
177 singlet -72.088456 7.88 63581 157.281 2.85E-03 2.08E-02 6.88E-02 -9.79E-02 1.21E-01
178 singlet -72.088291 7.89 63618 157.191 3.21E-03 -1.27E-01 5.10E-03 -1.67E-02 1.28E-01
179 singlet -72.087820 7.90 63721 156.936 1.41E-03 -5.63E-02 -5.70E-02 2.99E-02 8.56E-02
180 singlet -72.087576 7.91 63774 156.804 6.49E-03 1.73E-01 5.95E-02 3.36E-03 1.83E-01
181 singlet -72.087313 7.91 63832 156.663 1.23E-02 1.84E-01 -5.61E-03 1.71E-01 2.52E-01
182 singlet -72.087033 7.92 63894 156.512 1.88E-02 8.44E-02 -3.11E-02 -2.98E-01 3.11E-01
183 singlet -72.086819 7.93 63941 156.397 1.99E-02 -2.92E-01 8.33E-02 -1.02E-01 3.20E-01
184 singlet -72.086572 7.93 63995 156.264 4.49E-03 1.25E-01 -5.19E-02 -6.76E-02 1.52E-01
185 singlet -72.086465 7.94 64018 156.207 2.81E-03 -4.54E-02 -9.76E-02 5.37E-02 1.20E-01
186 singlet -72.085690 7.96 64188 155.793 1.80E-02 -2.29E-01 -2.32E-02 1.98E-01 3.04E-01
187 singlet -72.085060 7.98 64327 155.458 1.17E-02 -6.85E-02 -1.02E-01 -2.12E-01 2.45E-01
188 singlet -72.085003 7.98 64339 155.428 1.16E-02 7.88E-02 2.12E-01 9.08E-02 2.44E-01
189 singlet -72.084730 7.98 64399 155.283 4.10E-02 -3.44E-01 2.92E-01 7.32E-02 4.57E-01
190 singlet -72.084532 7.99 64443 155.179 1.14E-02 -2.09E-01 4.90E-02 1.11E-01 2.41E-01
191 singlet -72.084222 8.00 64511 155.015 3.16E-02 2.21E-01 -1.44E-01 -3.03E-01 4.01E-01
192 singlet -72.084056 8.00 64547 154.927 5.24E-02 2.17E-01 -3.67E-01 -2.91E-01 5.17E-01
193 singlet -72.083867 8.01 64589 154.828 5.25E-02 2.89E-01 -4.28E-01 2.60E-02 5.17E-01
194 singlet -72.083297 8.02 64714 154.529 7.70E-02 2.44E-01 -4.82E-01 -3.16E-01 6.26E-01
195 singlet -72.083127 8.03 64751 154.440 5.50E-02 2.83E-01 -4.17E-01 -1.57E-01 5.29E-01
196 singlet -72.082930 8.03 64794 154.337 1.24E-02 1.06E-01 -2.26E-01 2.72E-02 2.51E-01
197 singlet -72.082819 8.04 64819 154.278 2.61E-03 1.77E-03 8.38E-02 -7.90E-02 1.15E-01
198 singlet -72.082719 8.04 64841 154.226 5.28E-03 1.41E-02 -1.49E-01 6.58E-02 1.63E-01
199 singlet -72.082644 8.04 64857 154.187 1.20E-01 -5.34E-02 1.76E-01 7.61E-01 7.83E-01
200 singlet -72.082314 8.05 64929 154.015 2.95E-02 2.02E-01 1.52E-01 -2.92E-01 3.86E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.64Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.8091 105a -2.3852 94.82
104a -6.8091 106a -2.0287 2.43

2 singlet∆E (eV): 3.70Osc. strength : 6.07E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2508 105a -2.3852 59.79
101a -7.2508 106a -2.0287 3.29
101a -7.2508 107a -1.7330 26.97
101a -7.2508 108a -1.6320 5.24
102a -7.2005 105a -2.3852 1.45
104a -6.8091 105a -2.3852 1.19

3 singlet∆E (eV): 3.75Osc. strength : 1.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2508 105a -2.3852 1.18
102a -7.2005 105a -2.3852 48
102a -7.2005 106a -2.0287 14.14
102a -7.2005 107a -1.7330 1.09
102a -7.2005 108a -1.6320 33.65

4 singlet∆E (eV): 3.96Osc. strength : 9.70E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.8091 105a -2.3852 2.59
104a -6.8091 106a -2.0287 96.39

5 singlet∆E (eV): 3.99Osc. strength : 2.80E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3695 105a -2.3852 2.13
100a -7.3695 106a -2.0287 3.63
103a -7.0989 105a -2.3852 88.44
103a -7.0989 107a -1.7330 1.52

6 singlet∆E (eV): 4.17Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3695 105a -2.3852 49.68
100a -7.3695 107a -1.7330 5.06
103a -7.0989 106a -2.0287 36.73
103a -7.0989 108a -1.6320 2.27

7 singlet∆E (eV): 4.18Osc. strength : 1.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2508 105a -2.3852 21.52
101a -7.2508 106a -2.0287 14.55
101a -7.2508 107a -1.7330 55.35
101a -7.2508 108a -1.6320 2.95
102a -7.2005 107a -1.7330 1.06
103a -7.0989 106a -2.0287 2.01

8 singlet∆E (eV): 4.23Osc. strength : 3.65E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2005 105a -2.3852 13.17
102a -7.2005 106a -2.0287 25.46
102a -7.2005 107a -1.7330 9.85
102a -7.2005 108a -1.6320 48.49

9 singlet∆E (eV): 4.31Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 105a -2.3852 4.59
100a -7.3695 105a -2.3852 31.89
100a -7.3695 106a -2.0287 6.48
103a -7.0989 105a -2.3852 3.64
103a -7.0989 106a -2.0287 47.91

10 singlet∆E (eV): 4.42Osc. strength : 1.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.8091 107a -1.7330 86.23
104a -6.8091 108a -1.6320 11.92

11 singlet∆E (eV): 4.48Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 105a -2.3852 78.28
100a -7.3695 105a -2.3852 1.5
101a -7.2508 106a -2.0287 1.1
102a -7.2005 105a -2.3852 4.86
102a -7.2005 106a -2.0287 7.31
103a -7.0989 106a -2.0287 4

12 singlet∆E (eV): 4.49Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 105a -2.3852 12.24
102a -7.2005 105a -2.3852 30.46
102a -7.2005 106a -2.0287 50.52
102a -7.2005 108a -1.6320 4

13 singlet∆E (eV): 4.51Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -6.8091 107a -1.7330 12.16
104a -6.8091 108a -1.6320 86.07

14 singlet∆E (eV): 4.55Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 105a -2.3852 1.09
100a -7.3695 105a -2.3852 5.76
100a -7.3695 106a -2.0287 75.98
103a -7.0989 105a -2.3852 3.09
103a -7.0989 106a -2.0287 3.51
103a -7.0989 107a -1.7330 5.11
103a -7.0989 108a -1.6320 1.65

15 singlet∆E (eV): 4.64Osc. strength : 3.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 106a -2.0287 1.12
101a -7.2508 105a -2.3852 13.36
101a -7.2508 106a -2.0287 77.86
101a -7.2508 107a -1.7330 4.76

16 singlet∆E (eV): 4.75Osc. strength : 3.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 106a -2.0287 11.91
100a -7.3695 106a -2.0287 8.81
103a -7.0989 107a -1.7330 69.13
103a -7.0989 108a -1.6320 5.12

17 singlet∆E (eV): 4.82Osc. strength : 5.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 106a -2.0287 81.82
103a -7.0989 107a -1.7330 13.98

18 singlet∆E (eV): 4.92Osc. strength : 3.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 106a -2.0287 2.25
100a -7.3695 106a -2.0287 1.09
100a -7.3695 107a -1.7330 14.14
103a -7.0989 107a -1.7330 5.04
103a -7.0989 108a -1.6320 71.44

19 singlet∆E (eV): 5.01Osc. strength : 3.87E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2508 107a -1.7330 1.27
102a -7.2005 107a -1.7330 86.67
102a -7.2005 108a -1.6320 10.14

20 singlet∆E (eV): 5.07Osc. strength : 5.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 111a -0.2416 1.24
100a -7.3695 105a -2.3852 3.73
100a -7.3695 107a -1.7330 62.83
103a -7.0989 106a -2.0287 1.15
103a -7.0989 108a -1.6320 8.21
104a -6.8091 109a -0.6621 13.35

21 singlet∆E (eV): 5.14Osc. strength : 3.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2508 107a -1.7330 7.91
101a -7.2508 108a -1.6320 85.78
102a -7.2005 108a -1.6320 1.09
104a -6.8091 109a -0.6621 1.44

22 singlet∆E (eV): 5.15Osc. strength : 1.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6108 105a -2.3852 1.22
100a -7.3695 108a -1.6320 92.11
103a -7.0989 108a -1.6320 1.21

23 singlet∆E (eV): 5.17Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 108a -1.6320 2.33
99a -7.6635 109a -0.6621 1.82
99a -7.6635 111a -0.2416 12.32
100a -7.3695 105a -2.3852 1
100a -7.3695 107a -1.7330 9.63
101a -7.2508 108a -1.6320 2.31
103a -7.0989 108a -1.6320 2.61
104a -6.8091 109a -0.6621 56.81
104a -6.8091 111a -0.2416 2.73

24 singlet∆E (eV): 5.24Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 107a -1.7330 93.24

25 singlet∆E (eV): 5.40Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6108 105a -2.3852 5.47
99a -7.6635 108a -1.6320 88.09
104a -6.8091 109a -0.6621 1.35

26 singlet∆E (eV): 5.44Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 105a -2.3852 3.46
98a -8.6108 105a -2.3852 83.27
98a -8.6108 106a -2.0287 1.44
99a -7.6635 108a -1.6320 4.67
100a -7.3695 108a -1.6320 1.08

27 singlet∆E (eV): 5.56Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4411 105a -2.3852 5.9
95a -9.4411 106a -2.0287 5.46
95a -9.4411 107a -1.7330 1.63
96a -9.3819 105a -2.3852 7.11
96a -9.3819 106a -2.0287 3.16
96a -9.3819 107a -1.7330 1.48
96a -9.3819 108a -1.6320 1
97a -8.7503 105a -2.3852 51.23
97a -8.7503 106a -2.0287 1.55
98a -8.6108 105a -2.3852 1.27

28 singlet∆E (eV): 5.56Osc. strength : 8.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.3819 105a -2.3852 1.12
97a -8.7503 105a -2.3852 6.66
104a -6.8091 109a -0.6621 1.06
104a -6.8091 110a -0.4535 72.05
104a -6.8091 112a -0.1813 3.09
104a -6.8091 114a 0.0699 7.8

29 singlet∆E (eV): 5.60Osc. strength : 1.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 4.27
93a -9.6308 106a -2.0287 1.15
93a -9.6308 107a -1.7330 1.48
94a -9.5843 105a -2.3852 2.58
95a -9.4411 105a -2.3852 38.27
95a -9.4411 106a -2.0287 9.71
95a -9.4411 107a -1.7330 8.86
96a -9.3819 106a -2.0287 16.27
96a -9.3819 108a -1.6320 1.57
97a -8.7503 105a -2.3852 6.89

30 singlet∆E (eV): 5.61Osc. strength : 6.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4411 106a -2.0287 3.56
96a -9.3819 105a -2.3852 26.11
96a -9.3819 106a -2.0287 28.12
96a -9.3819 107a -1.7330 4.88
96a -9.3819 108a -1.6320 6.11
97a -8.7503 105a -2.3852 20.67
99a -7.6635 108a -1.6320 1.69

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6108 106a -2.0287 2.1
100a -7.3695 112a -0.1813 2.3
103a -7.0989 109a -0.6621 76.67
103a -7.0989 110a -0.4535 11.47
103a -7.0989 112a -0.1813 1.27
103a -7.0989 114a 0.0699 1.06
104a -6.8091 111a -0.2416 1.08

32 singlet∆E (eV): 5.83Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 108a -1.6320 1.04
98a -8.6108 106a -2.0287 78.13
98a -8.6108 107a -1.7330 1.93
98a -8.6108 108a -1.6320 5.11
103a -7.0989 110a -0.4535 4.89

33 singlet∆E (eV): 5.86Osc. strength : 2.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6108 106a -2.0287 2.79
100a -7.3695 112a -0.1813 3.69
103a -7.0989 109a -0.6621 15.24
103a -7.0989 110a -0.4535 59.2
103a -7.0989 111a -0.2416 1.32
103a -7.0989 112a -0.1813 2.7
103a -7.0989 114a 0.0699 1.71
104a -6.8091 111a -0.2416 4.28
104a -6.8091 112a -0.1813 1.09

34 singlet∆E (eV): 5.88Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2005 109a -0.6621 20.85
102a -7.2005 110a -0.4535 35.94
102a -7.2005 111a -0.2416 6.13
102a -7.2005 112a -0.1813 19.23
102a -7.2005 113a 0.0435 3.33
102a -7.2005 114a 0.0699 6.35
103a -7.0989 110a -0.4535 1

35 singlet∆E (eV): 5.91Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 106a -2.0287 76.06
97a -8.7503 107a -1.7330 8.38
98a -8.6108 107a -1.7330 1.13
98a -8.6108 108a -1.6320 1.32
104a -6.8091 111a -0.2416 3.42

36 singlet∆E (eV): 5.92Osc. strength : 4.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2508 109a -0.6621 14.34
101a -7.2508 110a -0.4535 43.5
101a -7.2508 112a -0.1813 19.19
101a -7.2508 113a 0.0435 4.98
101a -7.2508 114a 0.0699 5.57
101a -7.2508 115a 0.3018 1.72
101a -7.2508 116a 0.4147 1.02
104a -6.8091 112a -0.1813 1.76

37 singlet∆E (eV): 5.95Osc. strength : 3.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 106a -2.0287 1.48
100a -7.3695 109a -0.6621 15.39
100a -7.3695 110a -0.4535 19.04
100a -7.3695 112a -0.1813 1.19
100a -7.3695 114a 0.0699 1.57
103a -7.0989 111a -0.2416 3.22
103a -7.0989 112a -0.1813 19.48
103a -7.0989 113a 0.0435 1.41
104a -6.8091 109a -0.6621 1.69
104a -6.8091 111a -0.2416 4.12

38 singlet∆E (eV): 5.97Osc. strength : 3.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 106a -2.0287 1.86
99a -7.6635 109a -0.6621 9.04
100a -7.3695 109a -0.6621 2.46
103a -7.0989 109a -0.6621 2.01
104a -6.8091 109a -0.6621 1.19
104a -6.8091 110a -0.4535 3.12
104a -6.8091 111a -0.2416 43.03
104a -6.8091 112a -0.1813 29.15
104a -6.8091 116a 0.4147 1.36

39 singlet∆E (eV): 5.97Osc. strength : 7.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 106a -2.0287 1.11
99a -7.6635 109a -0.6621 5.96
100a -7.3695 109a -0.6621 2.82
100a -7.3695 110a -0.4535 13.03
100a -7.3695 112a -0.1813 1.82
100a -7.3695 114a 0.0699 1.05
101a -7.2508 110a -0.4535 2.26
101a -7.2508 112a -0.1813 1.19
103a -7.0989 110a -0.4535 4.81
103a -7.0989 111a -0.2416 1.21

40 singlet∆E (eV): 6.06Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2005 109a -0.6621 75.22
102a -7.2005 110a -0.4535 17.76
102a -7.2005 112a -0.1813 2.57

41 singlet∆E (eV): 6.09Osc. strength : 3.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4411 105a -2.3852 3.37
96a -9.3819 105a -2.3852 39.53
96a -9.3819 106a -2.0287 12.22
96a -9.3819 107a -1.7330 1.02
96a -9.3819 108a -1.6320 7.04
98a -8.6108 107a -1.7330 1.82
98a -8.6108 108a -1.6320 5.34
100a -7.3695 109a -0.6621 16.52
100a -7.3695 110a -0.4535 2.97
101a -7.2508 109a -0.6621 1.35

42 singlet∆E (eV): 6.11Osc. strength : 4.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4411 105a -2.3852 1.31
96a -9.3819 105a -2.3852 11.8
96a -9.3819 106a -2.0287 3.8
96a -9.3819 108a -1.6320 2.38
100a -7.3695 109a -0.6621 31.63
100a -7.3695 110a -0.4535 3.98
101a -7.2508 109a -0.6621 11.21
101a -7.2508 110a -0.4535 1.33
103a -7.0989 112a -0.1813 2.06
104a -6.8091 113a 0.0435 12.07

43 singlet∆E (eV): 6.11Osc. strength : 5.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3695 109a -0.6621 1.15
101a -7.2508 109a -0.6621 36.59
101a -7.2508 110a -0.4535 4.74
104a -6.8091 110a -0.4535 1.44
104a -6.8091 112a -0.1813 1.96
104a -6.8091 113a 0.0435 27.14
104a -6.8091 114a 0.0699 16.91
104a -6.8091 115a 0.3018 1.4
104a -6.8091 117a 0.5002 2.61

44 singlet∆E (eV): 6.12Osc. strength : 6.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4411 105a -2.3852 1.05
96a -9.3819 105a -2.3852 1.13
97a -8.7503 107a -1.7330 1.49
99a -7.6635 109a -0.6621 2.91
100a -7.3695 109a -0.6621 22.85
100a -7.3695 110a -0.4535 3.82
101a -7.2508 109a -0.6621 34.3
101a -7.2508 110a -0.4535 3.57
103a -7.0989 112a -0.1813 2.21
104a -6.8091 111a -0.2416 1.43

45 singlet∆E (eV): 6.18Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 107a -1.7330 1.4
98a -8.6108 108a -1.6320 1.21
103a -7.0989 111a -0.2416 2.35
104a -6.8091 110a -0.4535 4.9
104a -6.8091 113a 0.0435 27.95
104a -6.8091 114a 0.0699 48.92
104a -6.8091 115a 0.3018 1.3
104a -6.8091 117a 0.5002 1.94
104a -6.8091 123a 0.9326 1.01

46 singlet∆E (eV): 6.19Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 107a -1.7330 1.23
95a -9.4411 105a -2.3852 17.49
95a -9.4411 106a -2.0287 15.62
95a -9.4411 107a -1.7330 11.28
96a -9.3819 105a -2.3852 2.66
96a -9.3819 107a -1.7330 1.76
97a -8.7503 107a -1.7330 11.15
98a -8.6108 107a -1.7330 9.04
98a -8.6108 108a -1.6320 10.64
103a -7.0989 111a -0.2416 3.06

47 singlet∆E (eV): 6.21Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4411 105a -2.3852 2.03
95a -9.4411 106a -2.0287 3.31
95a -9.4411 107a -1.7330 1.88
96a -9.3819 105a -2.3852 3.14
97a -8.7503 107a -1.7330 4.72
98a -8.6108 107a -1.7330 59.26
103a -7.0989 111a -0.2416 15.14

48 singlet∆E (eV): 6.22Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6108 107a -1.7330 20.6
100a -7.3695 110a -0.4535 3.67
100a -7.3695 112a -0.1813 2.46
103a -7.0989 110a -0.4535 3.55
103a -7.0989 111a -0.2416 54.89
103a -7.0989 114a 0.0699 2.21
104a -6.8091 113a 0.0435 1.52
104a -6.8091 114a 0.0699 1.39

49 singlet∆E (eV): 6.27Osc. strength : 6.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4411 105a -2.3852 12.54
95a -9.4411 106a -2.0287 3.86
95a -9.4411 107a -1.7330 4
96a -9.3819 105a -2.3852 1.44
96a -9.3819 106a -2.0287 1.89
97a -8.7503 107a -1.7330 7.07
98a -8.6108 106a -2.0287 3.19
98a -8.6108 108a -1.6320 45.2
100a -7.3695 110a -0.4535 1.21
102a -7.2005 110a -0.4535 1.46

50 singlet∆E (eV): 6.31Osc. strength : 8.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 107a -1.7330 1.73
98a -8.6108 108a -1.6320 3.17
99a -7.6635 109a -0.6621 2.33
99a -7.6635 110a -0.4535 9.16
100a -7.3695 110a -0.4535 14.37
100a -7.3695 111a -0.2416 1.04
100a -7.3695 112a -0.1813 5.3
103a -7.0989 110a -0.4535 4.57
103a -7.0989 111a -0.2416 10.14
103a -7.0989 112a -0.1813 24.44

51 singlet∆E (eV): 6.36Osc. strength : 2.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 105a -2.3852 1.13
93a -9.6308 105a -2.3852 1.46
95a -9.4411 105a -2.3852 3.23
95a -9.4411 106a -2.0287 1.52
97a -8.7503 106a -2.0287 5.34
97a -8.7503 107a -1.7330 33.72
98a -8.6108 108a -1.6320 10.34
99a -7.6635 109a -0.6621 1.74
101a -7.2508 110a -0.4535 2.26
102a -7.2005 110a -0.4535 2.9

52 singlet∆E (eV): 6.36Osc. strength : 7.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 106a -2.0287 1.36
97a -8.7503 107a -1.7330 9.25
98a -8.6108 108a -1.6320 2.66
99a -7.6635 109a -0.6621 1.67
99a -7.6635 110a -0.4535 3.54
101a -7.2508 110a -0.4535 1.5
103a -7.0989 112a -0.1813 4.25
103a -7.0989 113a 0.0435 1.63
104a -6.8091 110a -0.4535 1.64
104a -6.8091 114a 0.0699 1.14

53 singlet∆E (eV): 6.38Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6108 108a -1.6320 2.03
99a -7.6635 110a -0.4535 1.2
102a -7.2005 109a -0.6621 1.75
102a -7.2005 110a -0.4535 35.07
102a -7.2005 111a -0.2416 22.74
102a -7.2005 112a -0.1813 19.52
102a -7.2005 114a 0.0699 3.97
102a -7.2005 115a 0.3018 1.07
102a -7.2005 117a 0.5002 1.04
102a -7.2005 118a 0.5986 2.21

54 singlet∆E (eV): 6.40Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 2.82
97a -8.7503 107a -1.7330 2.38
97a -8.7503 108a -1.6320 18.53
98a -8.6108 108a -1.6320 1.04
99a -7.6635 110a -0.4535 20.84
99a -7.6635 114a 0.0699 1.91
100a -7.3695 110a -0.4535 5.54
101a -7.2508 110a -0.4535 2.04
101a -7.2508 112a -0.1813 1.21
103a -7.0989 112a -0.1813 11.88

55 singlet∆E (eV): 6.41Osc. strength : 3.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 1.91
96a -9.3819 106a -2.0287 2.07
96a -9.3819 108a -1.6320 1.82
97a -8.7503 108a -1.6320 66.47
99a -7.6635 110a -0.4535 5.14
103a -7.0989 112a -0.1813 2.24
103a -7.0989 113a 0.0435 5.08
104a -6.8091 115a 0.3018 2.4

56 singlet∆E (eV): 6.44Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 17.76
94a -9.5843 105a -2.3852 7.64
95a -9.4411 105a -2.3852 2.38
95a -9.4411 107a -1.7330 1.78
100a -7.3695 110a -0.4535 16.16
100a -7.3695 111a -0.2416 1.22
100a -7.3695 112a -0.1813 8.88
100a -7.3695 113a 0.0435 3.73
100a -7.3695 114a 0.0699 2.06
100a -7.3695 115a 0.3018 1.88

57 singlet∆E (eV): 6.44Osc. strength : 4.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 43.88
93a -9.6308 106a -2.0287 1.02
94a -9.5843 105a -2.3852 5.8
95a -9.4411 105a -2.3852 3.24
95a -9.4411 107a -1.7330 3.07
99a -7.6635 110a -0.4535 2.68
100a -7.3695 110a -0.4535 6.04
100a -7.3695 112a -0.1813 3.06
100a -7.3695 113a 0.0435 1.18
100a -7.3695 114a 0.0699 1.79

58 singlet∆E (eV): 6.45Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 10.39
94a -9.5843 105a -2.3852 72.1
94a -9.5843 106a -2.0287 3.12
95a -9.4411 105a -2.3852 1.72
101a -7.2508 110a -0.4535 2.08
101a -7.2508 112a -0.1813 1.02

59 singlet∆E (eV): 6.46Osc. strength : 6.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 4.4
94a -9.5843 105a -2.3852 2.37
97a -8.7503 107a -1.7330 2.11
97a -8.7503 108a -1.6320 1.14
100a -7.3695 111a -0.2416 1.19
101a -7.2508 110a -0.4535 25.51
101a -7.2508 111a -0.2416 4.79
101a -7.2508 112a -0.1813 21.37
101a -7.2508 113a 0.0435 4.88
101a -7.2508 114a 0.0699 5.46

60 singlet∆E (eV): 6.49Osc. strength : 9.82E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 109a -0.6621 1.43
99a -7.6635 110a -0.4535 24.51
99a -7.6635 114a 0.0699 3.08
100a -7.3695 111a -0.2416 13.67
100a -7.3695 112a -0.1813 2.03
101a -7.2508 110a -0.4535 3.86
101a -7.2508 111a -0.2416 1.3
101a -7.2508 112a -0.1813 3.26
101a -7.2508 113a 0.0435 1.45
102a -7.2005 111a -0.2416 2.99

61 singlet∆E (eV): 6.49Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.3819 108a -1.6320 1.14
101a -7.2508 112a -0.1813 2.33
102a -7.2005 110a -0.4535 1.88
102a -7.2005 111a -0.2416 56.29
102a -7.2005 112a -0.1813 30.73

62 singlet∆E (eV): 6.51Osc. strength : 7.26E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 1.51
95a -9.4411 107a -1.7330 8.96
96a -9.3819 106a -2.0287 23.99
96a -9.3819 107a -1.7330 4.13
96a -9.3819 108a -1.6320 47.69
97a -8.7503 108a -1.6320 5.19
102a -7.2005 111a -0.2416 1.53

63 singlet∆E (eV): 6.52Osc. strength : 1.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4411 106a -2.0287 4.88
95a -9.4411 107a -1.7330 3.08
96a -9.3819 107a -1.7330 1.1
100a -7.3695 111a -0.2416 41.52
100a -7.3695 112a -0.1813 2.08
101a -7.2508 111a -0.2416 29.74
103a -7.0989 113a 0.0435 7.34

64 singlet∆E (eV): 6.53Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 1.32
95a -9.4411 106a -2.0287 5.57
95a -9.4411 107a -1.7330 3.53
99a -7.6635 110a -0.4535 1.45
100a -7.3695 111a -0.2416 30.94
100a -7.3695 112a -0.1813 2.08
101a -7.2508 110a -0.4535 1.57
101a -7.2508 111a -0.2416 36.97
101a -7.2508 112a -0.1813 1.97
103a -7.0989 113a 0.0435 4.1

65 singlet∆E (eV): 6.54Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 2.01
93a -9.6308 107a -1.7330 2.22
94a -9.5843 106a -2.0287 1.37
94a -9.5843 107a -1.7330 1.41
95a -9.4411 106a -2.0287 30.15
95a -9.4411 107a -1.7330 21.71
95a -9.4411 108a -1.6320 1.9
96a -9.3819 107a -1.7330 7.05
96a -9.3819 108a -1.6320 3.29
101a -7.2508 111a -0.2416 21.99

66 singlet∆E (eV): 6.55Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 109a -0.6621 1.25
99a -7.6635 111a -0.2416 1.26
101a -7.2508 111a -0.2416 2.18
103a -7.0989 114a 0.0699 2.26
104a -6.8091 112a -0.1813 3.81
104a -6.8091 113a 0.0435 1.74
104a -6.8091 116a 0.4147 70.53
104a -6.8091 117a 0.5002 4.44
104a -6.8091 118a 0.5986 2.21
104a -6.8091 121a 0.7448 1.39

67 singlet∆E (eV): 6.58Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 110a -0.4535 1.51
100a -7.3695 111a -0.2416 1.11
100a -7.3695 112a -0.1813 10.3
102a -7.2005 111a -0.2416 2.74
102a -7.2005 112a -0.1813 4.63
102a -7.2005 113a 0.0435 29.99
102a -7.2005 114a 0.0699 3.82
102a -7.2005 115a 0.3018 12.01
102a -7.2005 116a 0.4147 5.12
102a -7.2005 117a 0.5002 1.09

68 singlet∆E (eV): 6.59Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3695 112a -0.1813 32.46
100a -7.3695 113a 0.0435 7.85
100a -7.3695 117a 0.5002 1.37
102a -7.2005 112a -0.1813 2.16
102a -7.2005 113a 0.0435 9.12
102a -7.2005 114a 0.0699 1.65
102a -7.2005 115a 0.3018 3.36
102a -7.2005 116a 0.4147 1.55
102a -7.2005 120a 0.7271 1.04
102a -7.2005 121a 0.7448 1.35

69 singlet∆E (eV): 6.61Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 107a -1.7330 1.09
101a -7.2508 112a -0.1813 28.6
101a -7.2508 113a 0.0435 37.58
101a -7.2508 114a 0.0699 10.19
101a -7.2508 115a 0.3018 3.38
101a -7.2508 116a 0.4147 1.55
101a -7.2508 117a 0.5002 6.67
101a -7.2508 119a 0.7080 2.27

70 singlet∆E (eV): 6.64Osc. strength : 8.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 110a -0.4535 1.51
100a -7.3695 113a 0.0435 18
100a -7.3695 114a 0.0699 7.4
100a -7.3695 120a 0.7271 2.08
102a -7.2005 113a 0.0435 1.36
103a -7.0989 112a -0.1813 2.05
103a -7.0989 114a 0.0699 17.84
103a -7.0989 115a 0.3018 14.42
103a -7.0989 116a 0.4147 1.93
103a -7.0989 117a 0.5002 3.93

71 singlet∆E (eV): 6.67Osc. strength : 3.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.0989 115a 0.3018 1.08
103a -7.0989 120a 0.7271 1.15
104a -6.8091 113a 0.0435 3.68
104a -6.8091 115a 0.3018 5.32
104a -6.8091 116a 0.4147 4.94
104a -6.8091 117a 0.5002 68.93
104a -6.8091 118a 0.5986 1.66
104a -6.8091 119a 0.7080 1.36
104a -6.8091 120a 0.7271 2.41
104a -6.8091 122a 0.8504 1.23

72 singlet∆E (eV): 6.70Osc. strength : 1.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2005 111a -0.2416 2
102a -7.2005 112a -0.1813 4.2
102a -7.2005 114a 0.0699 25.95
102a -7.2005 118a 0.5986 3.45
102a -7.2005 120a 0.7271 30.68
102a -7.2005 121a 0.7448 22.73
102a -7.2005 122a 0.8504 1.99
102a -7.2005 127a 1.3147 1.02

73 singlet∆E (eV): 6.71Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 109a -0.6621 5.56
99a -7.6635 111a -0.2416 8.16
99a -7.6635 112a -0.1813 5.23
99a -7.6635 113a 0.0435 1.12
100a -7.3695 114a 0.0699 1.01
101a -7.2508 112a -0.1813 1.68
101a -7.2508 114a 0.0699 1.21
101a -7.2508 116a 0.4147 1.43
101a -7.2508 117a 0.5002 3.88
101a -7.2508 119a 0.7080 28.97

74 singlet∆E (eV): 6.72Osc. strength : 7.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 106a -2.0287 1.76
99a -7.6635 109a -0.6621 6
99a -7.6635 111a -0.2416 4.96
99a -7.6635 112a -0.1813 2.82
101a -7.2508 112a -0.1813 2
101a -7.2508 114a 0.0699 2.72
101a -7.2508 117a 0.5002 3.21
101a -7.2508 119a 0.7080 34.71
101a -7.2508 122a 0.8504 1.39
101a -7.2508 123a 0.9326 1.18

75 singlet∆E (eV): 6.73Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 106a -2.0287 1.12
100a -7.3695 112a -0.1813 1.41
100a -7.3695 114a 0.0699 1
102a -7.2005 112a -0.1813 2.52
102a -7.2005 113a 0.0435 18.46
102a -7.2005 114a 0.0699 32.65
102a -7.2005 115a 0.3018 2.61
102a -7.2005 117a 0.5002 2.7
102a -7.2005 118a 0.5986 3.26
102a -7.2005 121a 0.7448 17.34

76 singlet∆E (eV): 6.74Osc. strength : 7.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 106a -2.0287 3.94
99a -7.6635 109a -0.6621 1.08
99a -7.6635 111a -0.2416 1.2
99a -7.6635 112a -0.1813 1.61
100a -7.3695 112a -0.1813 4.58
100a -7.3695 114a 0.0699 12.55
100a -7.3695 116a 0.4147 5.24
100a -7.3695 117a 0.5002 4.37
100a -7.3695 119a 0.7080 8.1
100a -7.3695 123a 0.9326 1.38

77 singlet∆E (eV): 6.76Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 106a -2.0287 4.47
94a -9.5843 106a -2.0287 3.52
99a -7.6635 111a -0.2416 1.98
99a -7.6635 112a -0.1813 2.15
100a -7.3695 112a -0.1813 1.63
100a -7.3695 113a 0.0435 8.23
100a -7.3695 114a 0.0699 1.16
100a -7.3695 120a 0.7271 3.97
100a -7.3695 121a 0.7448 4.23
102a -7.2005 113a 0.0435 1.54

78 singlet∆E (eV): 6.76Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 105a -2.3852 1.38
93a -9.6308 106a -2.0287 55.62
94a -9.5843 106a -2.0287 11.21
99a -7.6635 111a -0.2416 2.53
100a -7.3695 113a 0.0435 1.37
100a -7.3695 119a 0.7080 1.24
103a -7.0989 120a 0.7271 2.84
103a -7.0989 121a 0.7448 3.49
104a -6.8091 118a 0.5986 3.11

79 singlet∆E (eV): 6.77Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 106a -2.0287 15.17
94a -9.5843 105a -2.3852 2.58
94a -9.5843 106a -2.0287 68.09
95a -9.4411 106a -2.0287 7.3

80 singlet∆E (eV): 6.78Osc. strength : 4.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 106a -2.0287 1.48
94a -9.5843 106a -2.0287 1.93
99a -7.6635 110a -0.4535 1.03
99a -7.6635 111a -0.2416 8.75
99a -7.6635 112a -0.1813 21.21
100a -7.3695 112a -0.1813 1.03
100a -7.3695 116a 0.4147 1.11
100a -7.3695 119a 0.7080 4.99
101a -7.2508 113a 0.0435 2.29
101a -7.2508 114a 0.0699 2.5

81 singlet∆E (eV): 6.79Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 111a -0.2416 1.25
99a -7.6635 112a -0.1813 5.53
99a -7.6635 113a 0.0435 4.21
100a -7.3695 114a 0.0699 3.86
100a -7.3695 115a 0.3018 1.58
100a -7.3695 119a 0.7080 1.98
101a -7.2508 112a -0.1813 2.04
101a -7.2508 113a 0.0435 9.18
101a -7.2508 114a 0.0699 23.84
101a -7.2508 116a 0.4147 4.66

82 singlet∆E (eV): 6.81Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 109a -0.6621 1.98
99a -7.6635 113a 0.0435 1.81
100a -7.3695 114a 0.0699 9.65
100a -7.3695 115a 0.3018 2.46
100a -7.3695 119a 0.7080 3.43
101a -7.2508 113a 0.0435 13.98
101a -7.2508 114a 0.0699 18.3
101a -7.2508 116a 0.4147 4.22
101a -7.2508 118a 0.5986 1.69
101a -7.2508 119a 0.7080 2.7

83 singlet∆E (eV): 6.83Osc. strength : 1.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 106a -2.0287 1.51
94a -9.5843 106a -2.0287 2.03
99a -7.6635 109a -0.6621 6.36
99a -7.6635 110a -0.4535 1.52
99a -7.6635 111a -0.2416 2.98
100a -7.3695 113a 0.0435 1.54
100a -7.3695 114a 0.0699 1.82
100a -7.3695 115a 0.3018 1.3
103a -7.0989 113a 0.0435 1.53
103a -7.0989 115a 0.3018 4.32

84 singlet∆E (eV): 6.86Osc. strength : 3.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 106a -2.0287 1.14
97a -8.7503 109a -0.6621 1.05
99a -7.6635 109a -0.6621 11.29
99a -7.6635 111a -0.2416 14.95
99a -7.6635 112a -0.1813 2.03
99a -7.6635 113a 0.0435 3.16
99a -7.6635 114a 0.0699 6.04
100a -7.3695 113a 0.0435 7.79
100a -7.3695 114a 0.0699 9.11
100a -7.3695 119a 0.7080 3.51

85 singlet∆E (eV): 6.87Osc. strength : 7.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 109a -0.6621 2.45
99a -7.6635 111a -0.2416 1.03
99a -7.6635 112a -0.1813 10.57
100a -7.3695 113a 0.0435 16.17
100a -7.3695 114a 0.0699 2.94
100a -7.3695 119a 0.7080 8.81
103a -7.0989 115a 0.3018 20.98
103a -7.0989 116a 0.4147 5.59
103a -7.0989 119a 0.7080 4.68
104a -6.8091 111a -0.2416 1.12

86 singlet∆E (eV): 6.91Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 112a -0.1813 1.73
100a -7.3695 112a -0.1813 3.65
100a -7.3695 113a 0.0435 5.94
100a -7.3695 114a 0.0699 1.12
100a -7.3695 119a 0.7080 4.48
100a -7.3695 121a 0.7448 2.02
103a -7.0989 116a 0.4147 23.3
103a -7.0989 117a 0.5002 1.74
103a -7.0989 118a 0.5986 30.25
103a -7.0989 119a 0.7080 2.73

87 singlet∆E (eV): 6.93Osc. strength : 2.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 110a -0.4535 1.53
99a -7.6635 111a -0.2416 2.37
99a -7.6635 112a -0.1813 6.55
99a -7.6635 114a 0.0699 3.84
103a -7.0989 117a 0.5002 1.56
103a -7.0989 118a 0.5986 1.69
104a -6.8091 114a 0.0699 1.5
104a -6.8091 115a 0.3018 2.69
104a -6.8091 117a 0.5002 1.1
104a -6.8091 119a 0.7080 16.33

88 singlet∆E (eV): 6.94Osc. strength : 1.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -9.4411 107a -1.7330 7.51
96a -9.3819 107a -1.7330 69.44
96a -9.3819 108a -1.6320 16.11
99a -7.6635 114a 0.0699 1.02

89 singlet∆E (eV): 6.95Osc. strength : 6.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -9.3819 107a -1.7330 2.31
99a -7.6635 110a -0.4535 2.6
99a -7.6635 112a -0.1813 3.41
99a -7.6635 113a 0.0435 6.2
99a -7.6635 114a 0.0699 11.1
99a -7.6635 115a 0.3018 1.03
100a -7.3695 114a 0.0699 3.82
100a -7.3695 117a 0.5002 1.07
101a -7.2508 116a 0.4147 1.81
102a -7.2005 113a 0.0435 9.7

90 singlet∆E (eV): 6.96Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5843 109a -0.6621 1.07
98a -8.6108 109a -0.6621 1.19
99a -7.6635 109a -0.6621 8.51
99a -7.6635 110a -0.4535 2.25
99a -7.6635 111a -0.2416 3.64
99a -7.6635 112a -0.1813 15.29
99a -7.6635 113a 0.0435 2.18
104a -6.8091 111a -0.2416 1.69
104a -6.8091 118a 0.5986 2.81
104a -6.8091 119a 0.7080 7.02

91 singlet∆E (eV): 6.97Osc. strength : 2.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 110a -0.4535 2.17
99a -7.6635 113a 0.0435 3.27
99a -7.6635 114a 0.0699 8.75
100a -7.3695 114a 0.0699 1.89
101a -7.2508 116a 0.4147 1.4
102a -7.2005 113a 0.0435 14.47
102a -7.2005 115a 0.3018 39.32
102a -7.2005 117a 0.5002 1.14
102a -7.2005 118a 0.5986 1.76
103a -7.0989 115a 0.3018 3.1

92 singlet∆E (eV): 6.99Osc. strength : 3.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 113a 0.0435 1.52
100a -7.3695 114a 0.0699 2.58
101a -7.2508 112a -0.1813 3.94
101a -7.2508 113a 0.0435 4.67
101a -7.2508 114a 0.0699 8.37
101a -7.2508 116a 0.4147 39.62
101a -7.2508 117a 0.5002 7.38
101a -7.2508 118a 0.5986 3.07
101a -7.2508 119a 0.7080 2.91
101a -7.2508 120a 0.7271 2.31

93 singlet∆E (eV): 7.01Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 112a -0.1813 2.43
99a -7.6635 113a 0.0435 5.29
99a -7.6635 114a 0.0699 1.58
100a -7.3695 113a 0.0435 3.25
100a -7.3695 114a 0.0699 2.16
100a -7.3695 116a 0.4147 13.72
100a -7.3695 118a 0.5986 2
100a -7.3695 119a 0.7080 3.33
102a -7.2005 115a 0.3018 2.83
102a -7.2005 116a 0.4147 2.28

94 singlet∆E (eV): 7.02Osc. strength : 8.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 113a 0.0435 5.35
101a -7.2508 116a 0.4147 1.07
102a -7.2005 112a -0.1813 2.89
102a -7.2005 115a 0.3018 8.79
102a -7.2005 116a 0.4147 28.64
102a -7.2005 118a 0.5986 27.26
102a -7.2005 122a 0.8504 1.68
102a -7.2005 123a 0.9326 1.74
102a -7.2005 125a 1.0404 1.52
103a -7.0989 115a 0.3018 1.93

95 singlet∆E (eV): 7.03Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 109a -0.6621 1.57
99a -7.6635 111a -0.2416 2.2
99a -7.6635 113a 0.0435 1
99a -7.6635 114a 0.0699 5.94
100a -7.3695 113a 0.0435 3.53
100a -7.3695 114a 0.0699 4.83
100a -7.3695 116a 0.4147 6.46
100a -7.3695 117a 0.5002 1.01
100a -7.3695 118a 0.5986 2.24
100a -7.3695 119a 0.7080 1.17

96 singlet∆E (eV): 7.06Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 105a -2.3852 1.12
95a -9.4411 107a -1.7330 1.8
95a -9.4411 108a -1.6320 42.23
96a -9.3819 108a -1.6320 1.2
98a -8.6108 109a -0.6621 1.77
99a -7.6635 112a -0.1813 1.05
99a -7.6635 114a 0.0699 9.97
100a -7.3695 114a 0.0699 3.42
103a -7.0989 116a 0.4147 5.68
103a -7.0989 117a 0.5002 11.48

97 singlet∆E (eV): 7.06Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 105a -2.3852 12.97
94a -9.5843 108a -1.6320 1.61
95a -9.4411 108a -1.6320 31.2
99a -7.6635 112a -0.1813 1.49
99a -7.6635 113a 0.0435 3.85
99a -7.6635 114a 0.0699 6.21
100a -7.3695 114a 0.0699 3.07
103a -7.0989 116a 0.4147 6.06
103a -7.0989 117a 0.5002 10.94
103a -7.0989 123a 0.9326 1.02

98 singlet∆E (eV): 7.07Osc. strength : 2.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 105a -2.3852 56.08
95a -9.4411 108a -1.6320 2.97
99a -7.6635 113a 0.0435 15.24
99a -7.6635 114a 0.0699 2.38
103a -7.0989 116a 0.4147 2.23
103a -7.0989 117a 0.5002 3.45
104a -6.8091 119a 0.7080 1.06

99 singlet∆E (eV): 7.08Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 105a -2.3852 14.31
95a -9.4411 108a -1.6320 4.07
99a -7.6635 113a 0.0435 4.86
103a -7.0989 117a 0.5002 1.35
104a -6.8091 117a 0.5002 2.2
104a -6.8091 119a 0.7080 14.62
104a -6.8091 120a 0.7271 10.62
104a -6.8091 121a 0.7448 16.54
104a -6.8091 123a 0.9326 11.88
104a -6.8091 125a 1.0404 4.81

100 singlet∆E (eV): 7.08Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 105a -2.3852 5.71
94a -9.5843 108a -1.6320 2.09
95a -9.4411 108a -1.6320 3.98
98a -8.6108 109a -0.6621 5.35
99a -7.6635 109a -0.6621 2.53
99a -7.6635 111a -0.2416 2.3
99a -7.6635 112a -0.1813 1.66
99a -7.6635 113a 0.0435 19.68
99a -7.6635 114a 0.0699 13
101a -7.2508 115a 0.3018 2.31

101 singlet∆E (eV): 7.10Osc. strength : 3.06E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 113a 0.0435 2.22
99a -7.6635 114a 0.0699 1.48
99a -7.6635 115a 0.3018 1.12
101a -7.2508 113a 0.0435 8.05
101a -7.2508 114a 0.0699 1.54
101a -7.2508 115a 0.3018 68.61
101a -7.2508 118a 0.5986 4.99

102 singlet∆E (eV): 7.11Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3695 115a 0.3018 1.36
102a -7.2005 113a 0.0435 2.1
102a -7.2005 114a 0.0699 12.63
102a -7.2005 116a 0.4147 10.85
102a -7.2005 117a 0.5002 42.07
102a -7.2005 118a 0.5986 3.46
102a -7.2005 120a 0.7271 4.25
102a -7.2005 122a 0.8504 4.29
102a -7.2005 123a 0.9326 5.68
102a -7.2005 124a 0.9913 3.74

103 singlet∆E (eV): 7.12Osc. strength : 1.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3695 115a 0.3018 6.41
103a -7.0989 118a 0.5986 1.35
104a -6.8091 117a 0.5002 1.11
104a -6.8091 118a 0.5986 3.85
104a -6.8091 119a 0.7080 26.34
104a -6.8091 120a 0.7271 3.35
104a -6.8091 121a 0.7448 1.63
104a -6.8091 122a 0.8504 41.02
104a -6.8091 124a 0.9913 2.07
104a -6.8091 126a 1.2598 1.15

104 singlet∆E (eV): 7.13Osc. strength : 3.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 114a 0.0699 1.42
100a -7.3695 113a 0.0435 3.07
100a -7.3695 114a 0.0699 3.48
100a -7.3695 115a 0.3018 34.79
100a -7.3695 116a 0.4147 5.65
100a -7.3695 118a 0.5986 3.21
100a -7.3695 123a 0.9326 1.57
103a -7.0989 116a 0.4147 2.71
103a -7.0989 117a 0.5002 5.82
103a -7.0989 118a 0.5986 4.59

105 singlet∆E (eV): 7.14Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -7.0989 117a 0.5002 2.33
103a -7.0989 118a 0.5986 1.36
104a -6.8091 118a 0.5986 1.17
104a -6.8091 119a 0.7080 2.15
104a -6.8091 121a 0.7448 13.71
104a -6.8091 122a 0.8504 1.17
104a -6.8091 123a 0.9326 23.95
104a -6.8091 124a 0.9913 30.59
104a -6.8091 125a 1.0404 11.04

106 singlet∆E (eV): 7.15Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 108a -1.6320 5.25
93a -9.6308 109a -0.6621 4.62
94a -9.5843 108a -1.6320 3.88
94a -9.5843 109a -0.6621 1.83
95a -9.4411 108a -1.6320 1.22
97a -8.7503 109a -0.6621 16.25
98a -8.6108 109a -0.6621 36.78
99a -7.6635 111a -0.2416 1.91
99a -7.6635 112a -0.1813 1.43
99a -7.6635 114a 0.0699 1.27

107 singlet∆E (eV): 7.17Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 108a -1.6320 1.02
93a -9.6308 109a -0.6621 1.08
94a -9.5843 108a -1.6320 1.86
97a -8.7503 109a -0.6621 3.16
98a -8.6108 109a -0.6621 5.21
99a -7.6635 115a 0.3018 2.25
100a -7.3695 114a 0.0699 2.01
100a -7.3695 115a 0.3018 23.01
100a -7.3695 116a 0.4147 8.42
102a -7.2005 116a 0.4147 1.76

108 singlet∆E (eV): 7.18Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 115a 0.3018 1.07
100a -7.3695 113a 0.0435 1.69
100a -7.3695 114a 0.0699 1.1
100a -7.3695 115a 0.3018 1.75
100a -7.3695 116a 0.4147 2.78
100a -7.3695 117a 0.5002 11.79
100a -7.3695 122a 0.8504 2.09
100a -7.3695 125a 1.0404 2.22
103a -7.0989 116a 0.4147 1.04
103a -7.0989 118a 0.5986 5.31

109 singlet∆E (eV): 7.20Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3695 114a 0.0699 1.01
100a -7.3695 116a 0.4147 6.71
100a -7.3695 117a 0.5002 2.33
100a -7.3695 118a 0.5986 3.12
100a -7.3695 122a 0.8504 1.27
100a -7.3695 125a 1.0404 1.08
101a -7.2508 114a 0.0699 5.81
101a -7.2508 116a 0.4147 8.61
101a -7.2508 117a 0.5002 15.21
101a -7.2508 118a 0.5986 12.64

110 singlet∆E (eV): 7.21Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 107a -1.7330 4.46
93a -9.6308 108a -1.6320 2.58
99a -7.6635 114a 0.0699 1.65
99a -7.6635 115a 0.3018 14.43
100a -7.3695 115a 0.3018 1.27
100a -7.3695 116a 0.4147 9.12
100a -7.3695 117a 0.5002 1.45
100a -7.3695 120a 0.7271 1.22
100a -7.3695 122a 0.8504 1.26
101a -7.2508 114a 0.0699 2.17

111 singlet∆E (eV): 7.22Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5843 107a -1.7330 11.2
94a -9.5843 108a -1.6320 3.54
104a -6.8091 119a 0.7080 9.53
104a -6.8091 122a 0.8504 1.51
104a -6.8091 124a 0.9913 20.33
104a -6.8091 125a 1.0404 43.5

112 singlet∆E (eV): 7.22Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5843 107a -1.7330 55.25
94a -9.5843 108a -1.6320 15.22
95a -9.4411 107a -1.7330 3.6
97a -8.7503 109a -0.6621 1.27
98a -8.6108 109a -0.6621 1.19
104a -6.8091 119a 0.7080 1.41
104a -6.8091 124a 0.9913 5.28
104a -6.8091 125a 1.0404 8.92

113 singlet∆E (eV): 7.23Osc. strength : 2.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 107a -1.7330 61.47
93a -9.6308 108a -1.6320 16.94
95a -9.4411 107a -1.7330 3.82
98a -8.6108 109a -0.6621 2.32
100a -7.3695 116a 0.4147 1.37
101a -7.2508 118a 0.5986 1.34
103a -7.0989 120a 0.7271 1.19

114 singlet∆E (eV): 7.24Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6108 110a -0.4535 2.83
99a -7.6635 113a 0.0435 1.55
99a -7.6635 115a 0.3018 33.65
99a -7.6635 117a 0.5002 1.74
99a -7.6635 120a 0.7271 2.01
100a -7.3695 118a 0.5986 2.43
101a -7.2508 117a 0.5002 2.17
102a -7.2005 116a 0.4147 9.6
102a -7.2005 117a 0.5002 4.15
102a -7.2005 118a 0.5986 6.13

115 singlet∆E (eV): 7.25Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 107a -1.7330 2.32
97a -8.7503 109a -0.6621 2.85
98a -8.6108 109a -0.6621 1.07
98a -8.6108 110a -0.4535 1.93
99a -7.6635 115a 0.3018 7.39
100a -7.3695 116a 0.4147 2.41
100a -7.3695 118a 0.5986 4.92
101a -7.2508 118a 0.5986 3.51
102a -7.2005 116a 0.4147 11.42
102a -7.2005 117a 0.5002 9.79

116 singlet∆E (eV): 7.26Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 107a -1.7330 2.08
93a -9.6308 108a -1.6320 5.04
93a -9.6308 109a -0.6621 1.5
97a -8.7503 109a -0.6621 40.99
98a -8.6108 109a -0.6621 28.34
98a -8.6108 110a -0.4535 3.32
99a -7.6635 115a 0.3018 2.87
102a -7.2005 116a 0.4147 1.38
102a -7.2005 117a 0.5002 1.12
102a -7.2005 118a 0.5986 1.78

117 singlet∆E (eV): 7.27Osc. strength : 6.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2508 113a 0.0435 2.73
101a -7.2508 114a 0.0699 1.88
101a -7.2508 115a 0.3018 6.52
101a -7.2508 116a 0.4147 1.63
101a -7.2508 117a 0.5002 16.87
101a -7.2508 118a 0.5986 32.37
101a -7.2508 119a 0.7080 4.32
101a -7.2508 121a 0.7448 2.27
101a -7.2508 122a 0.8504 6.37
101a -7.2508 123a 0.9326 3.27

118 singlet∆E (eV): 7.30Osc. strength : 1.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3695 118a 0.5986 1.57
101a -7.2508 117a 0.5002 1.34
101a -7.2508 118a 0.5986 1.69
102a -7.2005 114a 0.0699 1.99
102a -7.2005 115a 0.3018 3.32
102a -7.2005 116a 0.4147 7.28
102a -7.2005 117a 0.5002 4.13
102a -7.2005 118a 0.5986 8.78
102a -7.2005 120a 0.7271 17.12
102a -7.2005 121a 0.7448 27.17

119 singlet∆E (eV): 7.30Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 107a -1.7330 14.23
93a -9.6308 108a -1.6320 52.62
94a -9.5843 107a -1.7330 2.13
95a -9.4411 107a -1.7330 1.12
97a -8.7503 109a -0.6621 17.59

120 singlet∆E (eV): 7.31Osc. strength : 3.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 105a -2.3852 1.9
94a -9.5843 107a -1.7330 22
94a -9.5843 108a -1.6320 61.2
95a -9.4411 107a -1.7330 1.31
95a -9.4411 108a -1.6320 2.26
99a -7.6635 111a -0.2416 1.43

121 singlet∆E (eV): 7.32Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 105a -2.3852 3.26
93a -9.6308 108a -1.6320 1.75
99a -7.6635 116a 0.4147 1.98
100a -7.3695 115a 0.3018 1.29
100a -7.3695 117a 0.5002 22.49
100a -7.3695 118a 0.5986 7.46
100a -7.3695 119a 0.7080 1.49
102a -7.2005 120a 0.7271 3.12
102a -7.2005 121a 0.7448 3.43
103a -7.0989 116a 0.4147 1.61

122 singlet∆E (eV): 7.34Osc. strength : 7.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 108a -1.6320 2.77
97a -8.7503 109a -0.6621 1.71
98a -8.6108 109a -0.6621 1.86
98a -8.6108 110a -0.4535 66.69
98a -8.6108 112a -0.1813 2.6
98a -8.6108 113a 0.0435 1.76
99a -7.6635 115a 0.3018 2.04
99a -7.6635 116a 0.4147 2.24
100a -7.3695 117a 0.5002 2.09
100a -7.3695 118a 0.5986 3.04

123 singlet∆E (eV): 7.36Osc. strength : 8.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 4.5
91a -10.5087 105a -2.3852 32.7
92a -10.2502 106a -2.0287 3.43
99a -7.6635 115a 0.3018 1.79
100a -7.3695 117a 0.5002 5.54
100a -7.3695 118a 0.5986 7.35
100a -7.3695 121a 0.7448 1.67
101a -7.2508 117a 0.5002 1.41
103a -7.0989 119a 0.7080 1.61
103a -7.0989 120a 0.7271 2.47

124 singlet∆E (eV): 7.36Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 1.2
91a -10.5087 105a -2.3852 9.56
92a -10.2502 106a -2.0287 2.01
99a -7.6635 115a 0.3018 3.92
100a -7.3695 118a 0.5986 9.46
100a -7.3695 121a 0.7448 1.22
101a -7.2508 116a 0.4147 3.27
101a -7.2508 117a 0.5002 11.8
101a -7.2508 120a 0.7271 1.31
101a -7.2508 121a 0.7448 5.4

125 singlet∆E (eV): 7.36Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 1.86
91a -10.5087 105a -2.3852 16.65
92a -10.2502 106a -2.0287 3.18
98a -8.6108 110a -0.4535 4.04
99a -7.6635 113a 0.0435 1.28
99a -7.6635 116a 0.4147 2.93
100a -7.3695 117a 0.5002 3.13
100a -7.3695 118a 0.5986 5.04
100a -7.3695 122a 0.8504 1.27
101a -7.2508 116a 0.4147 2.23

126 singlet∆E (eV): 7.38Osc. strength : 8.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 1.13
91a -10.5087 105a -2.3852 3.77
92a -10.2502 106a -2.0287 3.78
100a -7.3695 117a 0.5002 1.33
101a -7.2508 122a 0.8504 3.06
103a -7.0989 122a 0.8504 1.26
103a -7.0989 125a 1.0404 1.04
104a -6.8091 122a 0.8504 1.98
104a -6.8091 123a 0.9326 1.04
104a -6.8091 124a 0.9913 1.57

127 singlet∆E (eV): 7.39Osc. strength : 2.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 110a -0.4535 3.24
99a -7.6635 115a 0.3018 1.52
99a -7.6635 116a 0.4147 3.87
99a -7.6635 117a 0.5002 2.52
100a -7.3695 118a 0.5986 15.72
100a -7.3695 119a 0.7080 1.47
100a -7.3695 121a 0.7448 4.28
100a -7.3695 122a 0.8504 19.4
100a -7.3695 123a 0.9326 2.83
100a -7.3695 124a 0.9913 2.19

128 singlet∆E (eV): 7.42Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 105a -2.3852 9.97
92a -10.2502 106a -2.0287 78.4

129 singlet∆E (eV): 7.42Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 112a -0.1813 1.04
99a -7.6635 113a 0.0435 1.43
99a -7.6635 116a 0.4147 39.35
99a -7.6635 117a 0.5002 1.03
99a -7.6635 118a 0.5986 1.27
100a -7.3695 117a 0.5002 4.72
100a -7.3695 118a 0.5986 2.16
100a -7.3695 119a 0.7080 2.17
100a -7.3695 121a 0.7448 1.34
100a -7.3695 122a 0.8504 9.94

130 singlet∆E (eV): 7.43Osc. strength : 9.84E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 106a -2.0287 1.65
99a -7.6635 116a 0.4147 3.18
101a -7.2508 122a 0.8504 1.08
102a -7.2005 115a 0.3018 1.36
102a -7.2005 117a 0.5002 10.03
102a -7.2005 118a 0.5986 2.89
102a -7.2005 119a 0.7080 7.55
102a -7.2005 120a 0.7271 5.86
102a -7.2005 122a 0.8504 40.03
102a -7.2005 123a 0.9326 3.14

131 singlet∆E (eV): 7.44Osc. strength : 9.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 110a -0.4535 71.54
97a -8.7503 111a -0.2416 1.04
97a -8.7503 112a -0.1813 4.13
98a -8.6108 112a -0.1813 1.94
100a -7.3695 115a 0.3018 1.24
100a -7.3695 116a 0.4147 1.14
100a -7.3695 117a 0.5002 1.21
100a -7.3695 118a 0.5986 1.1
103a -7.0989 123a 0.9326 3.83

132 singlet∆E (eV): 7.47Osc. strength : 5.12E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 110a -0.4535 3.24
99a -7.6635 115a 0.3018 1.16
99a -7.6635 116a 0.4147 22.16
99a -7.6635 118a 0.5986 1.51
100a -7.3695 116a 0.4147 3.78
100a -7.3695 117a 0.5002 10.7
100a -7.3695 119a 0.7080 7.4
100a -7.3695 122a 0.8504 1.84
103a -7.0989 119a 0.7080 19.66
103a -7.0989 120a 0.7271 2.53

133 singlet∆E (eV): 7.49Osc. strength : 5.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 2.57
90a -10.6507 105a -2.3852 1.28
104a -6.8091 126a 1.2598 18.91
104a -6.8091 127a 1.3147 39.19
104a -6.8091 128a 1.4717 5.27
104a -6.8091 129a 1.5261 8.33
104a -6.8091 130a 1.5413 12.85
104a -6.8091 131a 1.6663 4.03
104a -6.8091 134a 1.8969 1.02

134 singlet∆E (eV): 7.50Osc. strength : 5.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6507 105a -2.3852 4.74
99a -7.6635 117a 0.5002 1.48
99a -7.6635 118a 0.5986 1.27
100a -7.3695 116a 0.4147 3.79
100a -7.3695 119a 0.7080 13.99
100a -7.3695 120a 0.7271 1.09
100a -7.3695 121a 0.7448 3.34
100a -7.3695 122a 0.8504 11.26
102a -7.2005 123a 0.9326 1.08
103a -7.0989 119a 0.7080 13.74

135 singlet∆E (eV): 7.51Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 3.59
90a -10.6507 105a -2.3852 51.36
91a -10.5087 106a -2.0287 3.67
99a -7.6635 117a 0.5002 5.96
100a -7.3695 116a 0.4147 1.59
103a -7.0989 123a 0.9326 7.8
103a -7.0989 124a 0.9913 11.44
103a -7.0989 125a 1.0404 1.61
104a -6.8091 127a 1.3147 1.3

136 singlet∆E (eV): 7.52Osc. strength : 7.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 9.02
90a -10.6507 105a -2.3852 9.98
91a -10.5087 106a -2.0287 2.36
99a -7.6635 115a 0.3018 2.81
99a -7.6635 117a 0.5002 20.89
99a -7.6635 118a 0.5986 1.22
99a -7.6635 120a 0.7271 1.08
100a -7.3695 122a 0.8504 1.72
101a -7.2508 118a 0.5986 1.18
101a -7.2508 120a 0.7271 8.37

137 singlet∆E (eV): 7.53Osc. strength : 7.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 1.78
100a -7.3695 118a 0.5986 1.24
100a -7.3695 120a 0.7271 1.15
101a -7.2508 117a 0.5002 5.19
101a -7.2508 118a 0.5986 3.52
101a -7.2508 120a 0.7271 31.07
101a -7.2508 121a 0.7448 5.7
101a -7.2508 122a 0.8504 3.06
101a -7.2508 123a 0.9326 2.14
101a -7.2508 125a 1.0404 1.98

138 singlet∆E (eV): 7.53Osc. strength : 3.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 2.74
90a -10.6507 105a -2.3852 2.18
99a -7.6635 117a 0.5002 5.01
99a -7.6635 118a 0.5986 2.08
100a -7.3695 119a 0.7080 1.16
100a -7.3695 122a 0.8504 2.75
101a -7.2508 118a 0.5986 1.91
101a -7.2508 120a 0.7271 10.94
101a -7.2508 121a 0.7448 1.76
102a -7.2005 117a 0.5002 5.79

139 singlet∆E (eV): 7.54Osc. strength : 3.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.0045 105a -2.3852 1.05
89a -10.6554 105a -2.3852 28.66
90a -10.6507 105a -2.3852 5.63
91a -10.5087 105a -2.3852 2.44
97a -8.7503 111a -0.2416 1.29
98a -8.6108 111a -0.2416 4.25
99a -7.6635 117a 0.5002 3.69
100a -7.3695 116a 0.4147 1.37
100a -7.3695 117a 0.5002 1.11
100a -7.3695 120a 0.7271 14.34

140 singlet∆E (eV): 7.55Osc. strength : 8.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 1.38
93a -9.6308 111a -0.2416 4.04
97a -8.7503 111a -0.2416 7.7
98a -8.6108 111a -0.2416 16.64
100a -7.3695 118a 0.5986 1.15
100a -7.3695 120a 0.7271 6.49
100a -7.3695 121a 0.7448 2
102a -7.2005 119a 0.7080 4.97
103a -7.0989 125a 1.0404 4.37
104a -6.8091 127a 1.3147 3.14

141 singlet∆E (eV): 7.56Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 2.65
90a -10.6507 105a -2.3852 2.75
93a -9.6308 111a -0.2416 6.41
94a -9.5843 111a -0.2416 1.57
97a -8.7503 111a -0.2416 14.42
98a -8.6108 111a -0.2416 26.67
100a -7.3695 120a 0.7271 3.63
102a -7.2005 119a 0.7080 2.5
103a -7.0989 124a 0.9913 1.18
104a -6.8091 127a 1.3147 4.59

142 singlet∆E (eV): 7.56Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 11.98
90a -10.6507 105a -2.3852 1.79
91a -10.5087 105a -2.3852 1.3
98a -8.6108 111a -0.2416 1.12
99a -7.6635 117a 0.5002 10.29
100a -7.3695 117a 0.5002 3.58
100a -7.3695 119a 0.7080 1.68
100a -7.3695 120a 0.7271 9.15
100a -7.3695 121a 0.7448 1.43
100a -7.3695 122a 0.8504 2.69

143 singlet∆E (eV): 7.57Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 5.12
90a -10.6507 105a -2.3852 1.47
99a -7.6635 115a 0.3018 1.47
99a -7.6635 117a 0.5002 24
100a -7.3695 117a 0.5002 1.3
100a -7.3695 118a 0.5986 3.43
100a -7.3695 122a 0.8504 3.12
102a -7.2005 119a 0.7080 3.66
102a -7.2005 122a 0.8504 1.2
102a -7.2005 123a 0.9326 3.26

144 singlet∆E (eV): 7.57Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 5.48
90a -10.6507 105a -2.3852 2.52
100a -7.3695 120a 0.7271 10.61
100a -7.3695 121a 0.7448 2.7
102a -7.2005 118a 0.5986 2.19
102a -7.2005 119a 0.7080 20.6
102a -7.2005 122a 0.8504 7.42
102a -7.2005 123a 0.9326 20.99
102a -7.2005 127a 1.3147 3.18
103a -7.0989 124a 0.9913 1.07

145 singlet∆E (eV): 7.60Osc. strength : 7.99E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -8.6108 112a -0.1813 1.69
99a -7.6635 116a 0.4147 3.42
99a -7.6635 118a 0.5986 15.72
99a -7.6635 120a 0.7271 1.79
100a -7.3695 117a 0.5002 1.93
100a -7.3695 118a 0.5986 1.15
100a -7.3695 119a 0.7080 6.88
100a -7.3695 120a 0.7271 12.12
100a -7.3695 121a 0.7448 1.15
100a -7.3695 125a 1.0404 1.4

146 singlet∆E (eV): 7.62Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -7.2508 121a 0.7448 3.35
101a -7.2508 123a 0.9326 1.07
103a -7.0989 125a 1.0404 1.8
104a -6.8091 126a 1.2598 2.63
104a -6.8091 127a 1.3147 1.93
104a -6.8091 128a 1.4717 5.97
104a -6.8091 129a 1.5261 8.24
104a -6.8091 130a 1.5413 62.28

147 singlet∆E (eV): 7.62Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 118a 0.5986 3.25
100a -7.3695 121a 0.7448 1.38
101a -7.2508 116a 0.4147 1.73
101a -7.2508 117a 0.5002 1.12
101a -7.2508 118a 0.5986 3.17
101a -7.2508 119a 0.7080 2.46
101a -7.2508 120a 0.7271 15.51
101a -7.2508 121a 0.7448 45.76
101a -7.2508 122a 0.8504 1.95
101a -7.2508 123a 0.9326 5.42

148 singlet∆E (eV): 7.63Osc. strength : 4.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 106a -2.0287 1.56
93a -9.6308 109a -0.6621 4.24
94a -9.5843 109a -0.6621 2.69
98a -8.6108 112a -0.1813 3.18
99a -7.6635 116a 0.4147 1.85
99a -7.6635 118a 0.5986 25.82
99a -7.6635 120a 0.7271 6.21
100a -7.3695 118a 0.5986 1.95
100a -7.3695 120a 0.7271 12.94
100a -7.3695 121a 0.7448 9.37

149 singlet∆E (eV): 7.63Osc. strength : 1.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 106a -2.0287 1.14
93a -9.6308 109a -0.6621 1.45
97a -8.7503 111a -0.2416 1.57
98a -8.6108 111a -0.2416 1.07
98a -8.6108 112a -0.1813 2.27
99a -7.6635 118a 0.5986 2.02
99a -7.6635 120a 0.7271 3.5
100a -7.3695 118a 0.5986 1.31
100a -7.3695 119a 0.7080 2.47
100a -7.3695 120a 0.7271 1.15

150 singlet∆E (eV): 7.65Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 106a -2.0287 1.72
93a -9.6308 109a -0.6621 10.56
94a -9.5843 109a -0.6621 1.35
95a -9.4411 109a -0.6621 1.52
98a -8.6108 111a -0.2416 1.77
98a -8.6108 112a -0.1813 1.64
99a -7.6635 118a 0.5986 1.45
100a -7.3695 121a 0.7448 1.13
101a -7.2508 115a 0.3018 1.06
101a -7.2508 116a 0.4147 2.15

151 singlet∆E (eV): 7.65Osc. strength : 8.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 106a -2.0287 4.05
92a -10.2502 109a -0.6621 2.35
93a -9.6308 108a -1.6320 1.39
93a -9.6308 109a -0.6621 28.22
93a -9.6308 110a -0.4535 1.02
94a -9.5843 109a -0.6621 4.15
95a -9.4411 109a -0.6621 4.51
97a -8.7503 109a -0.6621 3.24
98a -8.6108 109a -0.6621 1.03
98a -8.6108 111a -0.2416 2.24

152 singlet∆E (eV): 7.66Osc. strength : 1.38E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 118a 0.5986 3.06
99a -7.6635 120a 0.7271 2.96
99a -7.6635 121a 0.7448 1.74
100a -7.3695 116a 0.4147 1.33
100a -7.3695 117a 0.5002 1.04
100a -7.3695 119a 0.7080 3.68
100a -7.3695 120a 0.7271 1.19
100a -7.3695 121a 0.7448 9.07
100a -7.3695 123a 0.9326 31.47
100a -7.3695 125a 1.0404 2.16

153 singlet∆E (eV): 7.67Osc. strength : 7.05E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
100a -7.3695 123a 0.9326 1.35
104a -6.8091 126a 1.2598 1.1
104a -6.8091 127a 1.3147 18.05
104a -6.8091 128a 1.4717 1.29
104a -6.8091 129a 1.5261 57.16
104a -6.8091 130a 1.5413 1.07
104a -6.8091 131a 1.6663 3.56
104a -6.8091 132a 1.7286 2.82
104a -6.8091 134a 1.8969 3.14
104a -6.8091 137a 2.0666 1.15

154 singlet∆E (eV): 7.68Osc. strength : 6.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 105a -2.3852 1.38
89a -10.6554 106a -2.0287 2
90a -10.6507 105a -2.3852 3.09
91a -10.5087 106a -2.0287 46.69
93a -9.6308 109a -0.6621 3.75
98a -8.6108 112a -0.1813 10.22
99a -7.6635 118a 0.5986 5.31
99a -7.6635 120a 0.7271 1.3
101a -7.2508 124a 0.9913 2.82
102a -7.2005 125a 1.0404 1.03

155 singlet∆E (eV): 7.69Osc. strength : 6.59E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 106a -2.0287 3.03
91a -10.5087 106a -2.0287 6.88
92a -10.2502 107a -1.7330 1.45
93a -9.6308 109a -0.6621 1.47
93a -9.6308 111a -0.2416 1.53
95a -9.4411 109a -0.6621 1.18
97a -8.7503 111a -0.2416 22.11
97a -8.7503 112a -0.1813 3.41
98a -8.6108 110a -0.4535 1.49
98a -8.6108 111a -0.2416 18.57

156 singlet∆E (eV): 7.70Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 106a -2.0287 3.01
101a -7.2508 116a 0.4147 2.18
101a -7.2508 117a 0.5002 2.01
101a -7.2508 118a 0.5986 2.87
101a -7.2508 119a 0.7080 1.58
101a -7.2508 124a 0.9913 41.75
101a -7.2508 127a 1.3147 4.31
101a -7.2508 129a 1.5261 3.45
101a -7.2508 130a 1.5413 2.05
101a -7.2508 131a 1.6663 2.35

157 singlet∆E (eV): 7.70Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 111a -0.2416 2.3
98a -8.6108 111a -0.2416 1.3
98a -8.6108 112a -0.1813 12.2
99a -7.6635 117a 0.5002 2.55
99a -7.6635 118a 0.5986 1.33
99a -7.6635 120a 0.7271 28.97
99a -7.6635 121a 0.7448 10.47
99a -7.6635 122a 0.8504 1.43
100a -7.3695 120a 0.7271 1.09
101a -7.2508 125a 1.0404 1.51

158 singlet∆E (eV): 7.71Osc. strength : 3.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 106a -2.0287 1.67
99a -7.6635 120a 0.7271 1.16
101a -7.2508 124a 0.9913 13.3
102a -7.2005 119a 0.7080 1.81
102a -7.2005 122a 0.8504 3.18
102a -7.2005 123a 0.9326 12.03
102a -7.2005 124a 0.9913 44.58
102a -7.2005 125a 1.0404 3.73
102a -7.2005 126a 1.2598 2.08

159 singlet∆E (eV): 7.72Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6507 106a -2.0287 1.91
91a -10.5087 106a -2.0287 4.77
97a -8.7503 111a -0.2416 14.68
97a -8.7503 112a -0.1813 1.36
98a -8.6108 111a -0.2416 9.03
98a -8.6108 112a -0.1813 30.46
98a -8.6108 114a 0.0699 1.07
99a -7.6635 118a 0.5986 3.37
99a -7.6635 120a 0.7271 7.21
99a -7.6635 121a 0.7448 4.31

160 singlet∆E (eV): 7.72Osc. strength : 7.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2005 118a 0.5986 2.22
102a -7.2005 119a 0.7080 1.88
102a -7.2005 121a 0.7448 4.49
102a -7.2005 122a 0.8504 3.47
102a -7.2005 124a 0.9913 10.85
102a -7.2005 125a 1.0404 49.39
102a -7.2005 126a 1.2598 1.07
102a -7.2005 127a 1.3147 3.28
102a -7.2005 128a 1.4717 1.6
102a -7.2005 130a 1.5413 2.44

161 singlet∆E (eV): 7.73Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 108a -1.6320 1.07
99a -7.6635 123a 0.9326 1.43
100a -7.3695 121a 0.7448 3.57
100a -7.3695 122a 0.8504 4.06
100a -7.3695 123a 0.9326 4.91
100a -7.3695 124a 0.9913 3.83
102a -7.2005 125a 1.0404 4.26
103a -7.0989 126a 1.2598 7.28
103a -7.0989 127a 1.3147 24.6
103a -7.0989 128a 1.4717 1.95

162 singlet∆E (eV): 7.73Osc. strength : 7.66E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 118a 0.5986 2.17
99a -7.6635 120a 0.7271 4.15
99a -7.6635 121a 0.7448 3.14
100a -7.3695 122a 0.8504 1.41
102a -7.2005 125a 1.0404 4.96
103a -7.0989 127a 1.3147 3.68
103a -7.0989 130a 1.5413 1.12
104a -6.8091 129a 1.5261 3.38
104a -6.8091 130a 1.5413 1.26
104a -6.8091 131a 1.6663 38.65

163 singlet∆E (eV): 7.75Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 107a -1.7330 2.52
97a -8.7503 111a -0.2416 1.84
98a -8.6108 112a -0.1813 1.68
99a -7.6635 123a 0.9326 1.58
100a -7.3695 123a 0.9326 4.19
100a -7.3695 124a 0.9913 20.7
101a -7.2508 120a 0.7271 1.62
101a -7.2508 121a 0.7448 1.18
101a -7.2508 124a 0.9913 1.08
101a -7.2508 125a 1.0404 9.56

164 singlet∆E (eV): 7.76Osc. strength : 7.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 106a -2.0287 3.01
89a -10.6554 107a -1.7330 1.72
90a -10.6507 106a -2.0287 12.18
90a -10.6507 107a -1.7330 1.22
91a -10.5087 107a -1.7330 2.82
92a -10.2502 107a -1.7330 10.21
97a -8.7503 111a -0.2416 2.98
98a -8.6108 111a -0.2416 1.94
100a -7.3695 123a 0.9326 3.78
100a -7.3695 124a 0.9913 2.76

165 singlet∆E (eV): 7.78Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.0045 105a -2.3852 2.12
89a -10.6554 106a -2.0287 6.76
90a -10.6507 106a -2.0287 24.56
92a -10.2502 107a -1.7330 1.74
99a -7.6635 120a 0.7271 2.39
100a -7.3695 124a 0.9913 4.89
101a -7.2508 120a 0.7271 1.29
101a -7.2508 123a 0.9326 1.43
101a -7.2508 124a 0.9913 1.07
101a -7.2508 125a 1.0404 13.9

166 singlet∆E (eV): 7.80Osc. strength : 7.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 107a -1.7330 1.93
94a -9.5843 109a -0.6621 1.08
99a -7.6635 114a 0.0699 1.01
99a -7.6635 118a 0.5986 1
99a -7.6635 119a 0.7080 14.61
99a -7.6635 121a 0.7448 6.56
99a -7.6635 122a 0.8504 18.65
99a -7.6635 123a 0.9326 5.12
99a -7.6635 125a 1.0404 3.48
100a -7.3695 122a 0.8504 1.04

167 singlet∆E (eV): 7.81Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 106a -2.0287 2.4
99a -7.6635 119a 0.7080 3.05
99a -7.6635 121a 0.7448 1.47
99a -7.6635 122a 0.8504 2.31
102a -7.2005 122a 0.8504 5.36
102a -7.2005 123a 0.9326 2.38
102a -7.2005 125a 1.0404 4.92
102a -7.2005 126a 1.2598 19.77
102a -7.2005 127a 1.3147 33.44
102a -7.2005 128a 1.4717 1.61

168 singlet∆E (eV): 7.81Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.0045 105a -2.3852 3.17
89a -10.6554 106a -2.0287 8.44
90a -10.6507 106a -2.0287 6.34
91a -10.5087 108a -1.6320 1.19
92a -10.2502 107a -1.7330 23.42
92a -10.2502 108a -1.6320 3.33
92a -10.2502 109a -0.6621 1.42
97a -8.7503 112a -0.1813 3.59
99a -7.6635 119a 0.7080 3.13
99a -7.6635 122a 0.8504 3.78

169 singlet∆E (eV): 7.83Osc. strength : 1.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.0045 105a -2.3852 1.81
89a -10.6554 106a -2.0287 37.55
90a -10.6507 106a -2.0287 4.65
90a -10.6507 107a -1.7330 1.55
91a -10.5087 108a -1.6320 4.43
92a -10.2502 107a -1.7330 4.02
92a -10.2502 108a -1.6320 7.43
92a -10.2502 109a -0.6621 2.23
95a -9.4411 109a -0.6621 2.06
99a -7.6635 119a 0.7080 1.57

170 singlet∆E (eV): 7.83Osc. strength : 1.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6507 106a -2.0287 2.35
92a -10.2502 107a -1.7330 26.99
92a -10.2502 108a -1.6320 3.78
92a -10.2502 109a -0.6621 2.65
95a -9.4411 109a -0.6621 2.88
97a -8.7503 112a -0.1813 7.77
99a -7.6635 119a 0.7080 2.07
99a -7.6635 121a 0.7448 1.13
99a -7.6635 122a 0.8504 2.45
99a -7.6635 123a 0.9326 1.64

171 singlet∆E (eV): 7.84Osc. strength : 7.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 106a -2.0287 3.17
99a -7.6635 123a 0.9326 5.11
99a -7.6635 124a 0.9913 3.65
99a -7.6635 126a 1.2598 1.06
100a -7.3695 121a 0.7448 1.2
100a -7.3695 122a 0.8504 1.17
100a -7.3695 123a 0.9326 9.58
100a -7.3695 124a 0.9913 25.56
100a -7.3695 127a 1.3147 1.58
103a -7.0989 125a 1.0404 3

172 singlet∆E (eV): 7.85Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 106a -2.0287 10.38
90a -10.6507 106a -2.0287 15.96
91a -10.5087 106a -2.0287 1.71
91a -10.5087 108a -1.6320 1.65
92a -10.2502 108a -1.6320 2.09
96a -9.3819 109a -0.6621 2.5
97a -8.7503 112a -0.1813 3.3
99a -7.6635 119a 0.7080 2.52
100a -7.3695 122a 0.8504 2.34
103a -7.0989 125a 1.0404 2.28

173 singlet∆E (eV): 7.85Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6507 106a -2.0287 1.39
92a -10.2502 108a -1.6320 2.25
92a -10.2502 109a -0.6621 1.74
94a -9.5843 109a -0.6621 3.07
103a -7.0989 130a 1.5413 1.63
104a -6.8091 131a 1.6663 3.68
104a -6.8091 132a 1.7286 56.14
104a -6.8091 133a 1.7522 1.38
104a -6.8091 134a 1.8969 8.37
104a -6.8091 136a 2.0232 3.22

174 singlet∆E (eV): 7.86Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.0045 105a -2.3852 60.92
89a -10.6554 105a -2.3852 1.18
90a -10.6507 106a -2.0287 8.36
91a -10.5087 106a -2.0287 1.32
91a -10.5087 108a -1.6320 1
92a -10.2502 107a -1.7330 1.03
97a -8.7503 111a -0.2416 1.08
97a -8.7503 112a -0.1813 4.52
103a -7.0989 126a 1.2598 1.5

175 singlet∆E (eV): 7.87Osc. strength : 2.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.0045 105a -2.3852 10.23
89a -10.6554 106a -2.0287 7.13
90a -10.6507 106a -2.0287 1.01
92a -10.2502 107a -1.7330 6.99
92a -10.2502 108a -1.6320 7.62
92a -10.2502 109a -0.6621 4.19
95a -9.4411 109a -0.6621 8.48
96a -9.3819 109a -0.6621 1.68
97a -8.7503 110a -0.4535 1.59
97a -8.7503 111a -0.2416 2.21

176 singlet∆E (eV): 7.87Osc. strength : 1.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 108a -1.6320 2.31
92a -10.2502 107a -1.7330 2.5
92a -10.2502 108a -1.6320 5.72
92a -10.2502 109a -0.6621 6.68
94a -9.5843 109a -0.6621 2.28
95a -9.4411 109a -0.6621 12.4
96a -9.3819 109a -0.6621 4.57
97a -8.7503 110a -0.4535 1.89
97a -8.7503 111a -0.2416 1.14
97a -8.7503 112a -0.1813 26.35

177 singlet∆E (eV): 7.88Osc. strength : 2.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 112a -0.1813 1.07
99a -7.6635 119a 0.7080 2.08
99a -7.6635 121a 0.7448 1.96
99a -7.6635 122a 0.8504 4.77
99a -7.6635 123a 0.9326 37.13
99a -7.6635 124a 0.9913 12.4
99a -7.6635 125a 1.0404 2.7
100a -7.3695 124a 0.9913 7.47
100a -7.3695 125a 1.0404 6.4
103a -7.0989 128a 1.4717 3.71

178 singlet∆E (eV): 7.89Osc. strength : 3.21E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -7.2005 120a 0.7271 1.6
102a -7.2005 121a 0.7448 1.41
102a -7.2005 122a 0.8504 4.71
102a -7.2005 123a 0.9326 2.15
102a -7.2005 125a 1.0404 1.11
102a -7.2005 126a 1.2598 5.82
102a -7.2005 127a 1.3147 8.93
102a -7.2005 128a 1.4717 15.69
102a -7.2005 129a 1.5261 8.29
102a -7.2005 130a 1.5413 21.52

179 singlet∆E (eV): 7.90Osc. strength : 1.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 107a -1.7330 1.6
90a -10.6507 107a -1.7330 1.72
92a -10.2502 107a -1.7330 3
98a -8.6108 113a 0.0435 3.2
98a -8.6108 114a 0.0699 2.16
99a -7.6635 121a 0.7448 3.09
99a -7.6635 123a 0.9326 1.39
100a -7.3695 127a 1.3147 3.68
101a -7.2508 123a 0.9326 4.45
101a -7.2508 124a 0.9913 4.17

180 singlet∆E (eV): 7.91Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.0045 105a -2.3852 1.32
95a -9.4411 109a -0.6621 3.69
96a -9.3819 109a -0.6621 1.01
97a -8.7503 112a -0.1813 1.16
99a -7.6635 119a 0.7080 4.71
99a -7.6635 120a 0.7271 3.38
99a -7.6635 121a 0.7448 5.27
99a -7.6635 125a 1.0404 2.31
101a -7.2508 123a 0.9326 2.99
101a -7.2508 124a 0.9913 2.81

181 singlet∆E (eV): 7.91Osc. strength : 1.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 107a -1.7330 1.54
90a -10.6507 107a -1.7330 1.71
92a -10.2502 107a -1.7330 2
92a -10.2502 108a -1.6320 1.11
95a -9.4411 109a -0.6621 2.26
96a -9.3819 109a -0.6621 1.11
99a -7.6635 121a 0.7448 5.52
100a -7.3695 125a 1.0404 1.2
100a -7.3695 127a 1.3147 1.54
101a -7.2508 123a 0.9326 1.73

182 singlet∆E (eV): 7.92Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 108a -1.6320 7.78
92a -10.2502 109a -0.6621 1.34
93a -9.6308 109a -0.6621 2.39
94a -9.5843 109a -0.6621 1.67
95a -9.4411 109a -0.6621 9.52
96a -9.3819 109a -0.6621 6.4
98a -8.6108 113a 0.0435 1.17
99a -7.6635 119a 0.7080 13.57
99a -7.6635 120a 0.7271 4.81
99a -7.6635 121a 0.7448 11.08

183 singlet∆E (eV): 7.93Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 108a -1.6320 10.18
92a -10.2502 109a -0.6621 1.52
93a -9.6308 109a -0.6621 2.3
95a -9.4411 109a -0.6621 8.63
96a -9.3819 109a -0.6621 14.94
98a -8.6108 113a 0.0435 10.07
98a -8.6108 114a 0.0699 3.61
98a -8.6108 115a 0.3018 2.23
99a -7.6635 119a 0.7080 9.2
99a -7.6635 120a 0.7271 1.17

184 singlet∆E (eV): 7.93Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 120a 0.7271 1.86
99a -7.6635 121a 0.7448 2.7
99a -7.6635 122a 0.8504 1.15
100a -7.3695 125a 1.0404 1.23
101a -7.2508 122a 0.8504 7.96
101a -7.2508 124a 0.9913 3.09
101a -7.2508 125a 1.0404 6.16
101a -7.2508 126a 1.2598 8.46
101a -7.2508 127a 1.3147 39.37
101a -7.2508 130a 1.5413 4.5

185 singlet∆E (eV): 7.94Osc. strength : 2.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 111a -0.2416 1.95
96a -9.3819 109a -0.6621 1.64
97a -8.7503 114a 0.0699 1.69
98a -8.6108 110a -0.4535 1.02
98a -8.6108 113a 0.0435 35.54
98a -8.6108 114a 0.0699 2.15
98a -8.6108 115a 0.3018 4.4
98a -8.6108 116a 0.4147 1.33
99a -7.6635 119a 0.7080 6.79
99a -7.6635 120a 0.7271 2.51

186 singlet∆E (eV): 7.96Osc. strength : 1.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -9.5843 109a -0.6621 1.13
95a -9.4411 109a -0.6621 2.79
96a -9.3819 109a -0.6621 4.66
96a -9.3819 110a -0.4535 2.36
97a -8.7503 112a -0.1813 1.22
98a -8.6108 113a 0.0435 2
99a -7.6635 118a 0.5986 4.44
99a -7.6635 119a 0.7080 8.86
99a -7.6635 120a 0.7271 2.31
99a -7.6635 121a 0.7448 7.2

187 singlet∆E (eV): 7.98Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -9.6308 111a -0.2416 1.23
96a -9.3819 109a -0.6621 1.44
97a -8.7503 112a -0.1813 2.45
97a -8.7503 113a 0.0435 20.28
97a -8.7503 114a 0.0699 7.86
97a -8.7503 115a 0.3018 1.96
98a -8.6108 113a 0.0435 5.16
98a -8.6108 114a 0.0699 10.03
99a -7.6635 119a 0.7080 3.67
99a -7.6635 122a 0.8504 1.66

188 singlet∆E (eV): 7.98Osc. strength : 1.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 108a -1.6320 1.1
92a -10.2502 108a -1.6320 3.65
93a -9.6308 109a -0.6621 3.64
93a -9.6308 111a -0.2416 1.66
95a -9.4411 109a -0.6621 13.83
96a -9.3819 109a -0.6621 30
96a -9.3819 110a -0.4535 14.94
96a -9.3819 113a 0.0435 2.61
99a -7.6635 119a 0.7080 1.66
99a -7.6635 122a 0.8504 2.82

189 singlet∆E (eV): 7.98Osc. strength : 4.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 107a -1.7330 3.02
98a -8.6108 114a 0.0699 3.64
100a -7.3695 126a 1.2598 1.86
100a -7.3695 127a 1.3147 2.13
102a -7.2005 124a 0.9913 3.47
102a -7.2005 125a 1.0404 2.54
102a -7.2005 126a 1.2598 38.99
102a -7.2005 127a 1.3147 10.63
102a -7.2005 128a 1.4717 3.81
102a -7.2005 129a 1.5261 1.13

190 singlet∆E (eV): 7.99Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 107a -1.7330 1.02
90a -10.6507 107a -1.7330 1.38
91a -10.5087 108a -1.6320 2.99
92a -10.2502 109a -0.6621 1.06
93a -9.6308 109a -0.6621 1.88
93a -9.6308 111a -0.2416 1.44
95a -9.4411 109a -0.6621 1.83
98a -8.6108 112a -0.1813 1.46
98a -8.6108 114a 0.0699 11.08
99a -7.6635 118a 0.5986 1.08

191 singlet∆E (eV): 8.00Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 107a -1.7330 1.77
96a -9.3819 109a -0.6621 1.03
98a -8.6108 113a 0.0435 1.4
98a -8.6108 114a 0.0699 6.61
99a -7.6635 119a 0.7080 1.24
99a -7.6635 121a 0.7448 2.7
99a -7.6635 122a 0.8504 1.8
99a -7.6635 123a 0.9326 5.05
99a -7.6635 124a 0.9913 7.38
100a -7.3695 124a 0.9913 1.62

192 singlet∆E (eV): 8.00Osc. strength : 5.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -10.5087 107a -1.7330 1.71
91a -10.5087 108a -1.6320 1.25
93a -9.6308 111a -0.2416 19.28
93a -9.6308 112a -0.1813 1.3
94a -9.5843 111a -0.2416 2.27
95a -9.4411 109a -0.6621 1.36
95a -9.4411 111a -0.2416 2.69
97a -8.7503 111a -0.2416 4.68
97a -8.7503 113a 0.0435 4.88
97a -8.7503 114a 0.0699 3.33

193 singlet∆E (eV): 8.01Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6507 106a -2.0287 1.12
90a -10.6507 107a -1.7330 1.43
91a -10.5087 107a -1.7330 4.12
91a -10.5087 108a -1.6320 6.81
93a -9.6308 110a -0.4535 1.22
93a -9.6308 111a -0.2416 18.22
93a -9.6308 112a -0.1813 1.29
94a -9.5843 111a -0.2416 2.65
95a -9.4411 111a -0.2416 3.02
96a -9.3819 110a -0.4535 1.01

194 singlet∆E (eV): 8.02Osc. strength : 7.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.0045 106a -2.0287 1.35
91a -10.5087 107a -1.7330 6.61
91a -10.5087 108a -1.6320 1.46
97a -8.7503 113a 0.0435 12.5
97a -8.7503 114a 0.0699 4.93
98a -8.6108 113a 0.0435 1.53
98a -8.6108 114a 0.0699 2.18
99a -7.6635 121a 0.7448 1.28
99a -7.6635 124a 0.9913 1.68
99a -7.6635 125a 1.0404 1.57

195 singlet∆E (eV): 8.03Osc. strength : 5.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -10.6554 107a -1.7330 1.87
90a -10.6507 107a -1.7330 1.52
91a -10.5087 107a -1.7330 4.69
94a -9.5843 109a -0.6621 1.12
98a -8.6108 114a 0.0699 9.02
99a -7.6635 123a 0.9326 5.36
99a -7.6635 124a 0.9913 7.42
100a -7.3695 126a 1.2598 10.33
100a -7.3695 127a 1.3147 1.11
100a -7.3695 129a 1.5261 1.08

196 singlet∆E (eV): 8.03Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -8.7503 113a 0.0435 1.56
100a -7.3695 127a 1.3147 1.52
101a -7.2508 128a 1.4717 3.15
103a -7.0989 128a 1.4717 7.34
103a -7.0989 130a 1.5413 2.02
103a -7.0989 132a 1.7286 1.08
104a -6.8091 129a 1.5261 2.78
104a -6.8091 131a 1.6663 3.53
104a -6.8091 132a 1.7286 5.64
104a -6.8091 134a 1.8969 45.02

197 singlet∆E (eV): 8.04Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -10.6507 107a -1.7330 1.51
91a -10.5087 108a -1.6320 2.16
93a -9.6308 109a -0.6621 1.07
93a -9.6308 111a -0.2416 1.08
94a -9.5843 109a -0.6621 1.09
97a -8.7503 113a 0.0435 5.89
97a -8.7503 114a 0.0699 2.65
98a -8.6108 113a 0.0435 2.33
98a -8.6108 114a 0.0699 12.74
99a -7.6635 125a 1.0404 1.64

198 singlet∆E (eV): 8.04Osc. strength : 5.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
99a -7.6635 122a 0.8504 1.53
99a -7.6635 124a 0.9913 1.08
100a -7.3695 126a 1.2598 5.36
100a -7.3695 129a 1.5261 1.25
101a -7.2508 122a 0.8504 2.49
101a -7.2508 126a 1.2598 25.08
101a -7.2508 127a 1.3147 4.83
101a -7.2508 128a 1.4717 10.36
101a -7.2508 129a 1.5261 6.72
101a -7.2508 131a 1.6663 7.14

199 singlet∆E (eV): 8.04Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -10.2502 108a -1.6320 6.68
92a -10.2502 109a -0.6621 1.03
93a -9.6308 109a -0.6621 2.52
94a -9.5843 109a -0.6621 20.39
99a -7.6635 111a -0.2416 1.42
99a -7.6635 119a 0.7080 1.39
99a -7.6635 125a 1.0404 6.34
100a -7.3695 127a 1.3147 2.29
100a -7.3695 128a 1.4717 1.16
100a -7.3695 130a 1.5413 1.26

200 singlet∆E (eV): 8.05Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -11.0045 106a -2.0287 1.66
91a -10.5087 107a -1.7330 10.96
91a -10.5087 108a -1.6320 1.48
92a -10.2502 108a -1.6320 3.65
93a -9.6308 109a -0.6621 1.86
94a -9.5843 109a -0.6621 8.57
98a -8.6108 113a 0.0435 1.02
98a -8.6108 114a 0.0699 3.13
99a -7.6635 119a 0.7080 1.2
99a -7.6635 122a 0.8504 1.56

Final results

Total Energy -1969.48197492 Eh
Final Single Point Energy -1969.41125086
CPCM Dielectric -0.36579314 Eh
Nuclear Repulsion 2961.22327576 Eh

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