GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Open_2_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321331
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C20H12O7
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H35 0.965482
O1 C2 1.336983
C2 O3 1.199149
C2 C23 1.492874
C4 C9 1.384124
C4 C5 1.387036
C4 H25 1.082840
C5 H26 1.082885
C5 C6 1.389220
C6 C7 1.382962
C6 H27 1.083051
C7 H28 1.082893
C7 C8 1.397890
C8 C9 1.397291
C8 C10 1.455235
C9 H29 1.083831
C10 H30 1.087754
C10 C11 1.345527
C11 C14 1.457779
C11 C12 1.480982
C12 O13 1.375967
C12 O16 1.189238
O13 C15 1.376127
C14 C15 1.484176
C14 C18 1.352617
C15 O17 1.191843
C18 C19 1.447653
C18 H31 1.084563
C19 C24 1.401285
C19 C20 1.401921
C20 H32 1.083866
C20 C21 1.380079
C21 H33 1.081540
C21 C22 1.388369
C22 C23 1.397398
C22 C36 1.486956
C23 C24 1.383000
C24 H34 1.079173
C36 O37 1.199597
C36 O38 1.341583
O38 H39 0.965231

Total SCF energy

Value Units
Total Energy -1295.00885877 Eh
Nuclear Repulsion 2258.36820358 Eh
Electronic Energy -3553.37706235 Eh
One Electron Energy -6254.32826617 Eh
Two Electron Energy 2700.95120382 Eh
Potential Energy -2584.60732478 Eh
Kinetic Energy 1289.59846601 Eh
Virial Ratio 2.00419541

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58455 2.17643 -0.40812
y 14.23651 -12.71371 1.52280
z -14.22962 11.62195 -2.60766
μ [Debye] 7.74535

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 -47.591373 0.00 0 0.0000
1 singlet -47.472053 3.25 26188 381.861 5.81E-01 8.94E-03 2.69 2.43E-01 2.70
2 singlet -47.447913 3.90 31486 317.607 4.81E-02 -5.96E-03 -6.59E-01 -2.62E-01 7.09E-01
3 singlet -47.444788 3.99 32172 310.836 2.95E-02 5.29E-02 -5.44E-01 4.76E-02 5.49E-01
4 singlet -47.442587 4.05 32655 306.238 2.22E-02 -1.76E-01 4.17E-01 1.37E-01 4.73E-01
5 singlet -47.439204 4.14 33397 299.429 6.20E-02 -1.46E-01 6.76E-01 -3.62E-01 7.81E-01
6 singlet -47.433817 4.29 34580 289.191 6.00E-02 -1.93E-02 8.55E-02 7.51E-01 7.56E-01
7 singlet -47.430103 4.39 35395 282.531 3.96E-03 2.26E-02 5.91E-02 1.81E-01 1.92E-01
8 singlet -47.427425 4.46 35982 277.917 4.09E-02 -3.92E-02 1.56E-01 -5.90E-01 6.12E-01
9 singlet -47.420601 4.65 37480 266.811 5.88E-01 -7.62E-02 -7.90E-01 -2.13 2.27
10 singlet -47.414382 4.82 38845 257.436 3.00E-02 -2.49E-02 -3.67E-01 -3.44E-01 5.04E-01
11 singlet -47.411708 4.89 39432 253.605 6.71E-05 -1.08E-02 -1.73E-02 -1.18E-02 2.36E-02
12 singlet -47.408018 4.99 40242 248.501 1.61E-02 9.71E-02 -3.10E-01 1.62E-01 3.63E-01
13 singlet -47.404282 5.09 41062 243.539 7.20E-03 -4.15E-02 1.29E-01 1.97E-01 2.40E-01
14 singlet -47.401694 5.16 41630 240.216 2.91E-02 -5.99E-02 2.75E-01 -3.88E-01 4.80E-01
15 singlet -47.397216 5.28 42612 234.676 1.86E-02 1.29E-01 -4.44E-02 -3.53E-01 3.79E-01
16 singlet -47.395742 5.32 42936 232.908 3.16E-02 -1.18E-02 4.67E-01 -1.55E-01 4.92E-01
17 singlet -47.393302 5.39 43471 230.039 9.22E-02 -2.90E-01 7.77E-01 -9.66E-02 8.35E-01
18 singlet -47.392261 5.42 43700 228.836 3.37E-02 -1.65E-01 -2.85E-02 -4.75E-01 5.04E-01
19 singlet -47.390997 5.45 43977 227.392 2.72E-02 -8.75E-02 2.10E-02 -4.42E-01 4.51E-01
20 singlet -47.389804 5.48 44239 226.046 3.16E-03 -1.27E-01 4.24E-02 7.32E-02 1.53E-01
21 singlet -47.386997 5.56 44855 222.942 3.24E-03 -1.59E-02 1.53E-01 1.01E-02 1.54E-01
22 singlet -47.384670 5.62 45366 220.431 3.57E-05 -1.57E-02 -3.10E-03 -1.00E-05 1.61E-02
23 singlet -47.378310 5.80 46762 213.852 2.96E-02 -2.62E-02 4.16E-01 1.86E-01 4.57E-01
24 singlet -47.377630 5.82 46911 213.171 1.76E-02 1.67E-01 -2.55E-01 1.75E-01 3.51E-01
25 singlet -47.376171 5.86 47231 211.726 3.18E-02 1.63E-02 1.95E-01 4.28E-01 4.70E-01
26 singlet -47.374146 5.91 47676 209.753 7.55E-03 1.22E-01 -1.75E-01 7.97E-02 2.28E-01
27 singlet -47.371112 5.99 48342 206.863 4.51E-02 -1.42E-01 5.31E-01 -6.96E-02 5.54E-01
28 singlet -47.367414 6.09 49153 203.447 3.04E-03 4.84E-02 -9.16E-02 -9.82E-02 1.42E-01
29 singlet -47.367242 6.10 49191 203.292 6.20E-03 -4.87E-03 1.94E-01 -6.15E-02 2.03E-01
30 singlet -47.365773 6.14 49513 201.968 1.60E-02 -7.86E-02 2.81E-01 -1.46E-01 3.27E-01
31 singlet -47.365462 6.15 49582 201.690 1.59E-02 -7.62E-02 3.02E-01 9.32E-02 3.25E-01
32 singlet -47.364869 6.16 49712 201.162 1.48E-02 1.15E-01 -2.41E-03 2.91E-01 3.13E-01
33 singlet -47.362843 6.22 50156 199.379 1.89E-02 -8.64E-03 -3.26E-01 1.32E-01 3.52E-01
34 singlet -47.361900 6.24 50363 198.559 2.53E-03 1.85E-02 -3.86E-02 1.21E-01 1.28E-01
35 singlet -47.359846 6.30 50814 196.797 2.64E-02 -8.79E-02 3.44E-01 2.12E-01 4.14E-01
36 singlet -47.358640 6.33 51079 195.777 6.60E-02 8.88E-02 -6.22E-01 -1.74E-01 6.52E-01
37 singlet -47.354435 6.45 52002 192.303 1.12E-01 6.10E-03 4.77E-01 6.97E-01 8.45E-01
38 singlet -47.352899 6.49 52339 191.064 3.80E-02 3.85E-03 -5.84E-02 4.85E-01 4.89E-01
39 singlet -47.351713 6.52 52599 190.119 7.03E-03 3.03E-02 -2.01E-01 -5.08E-02 2.09E-01
40 singlet -47.349348 6.59 53118 188.262 3.44E-02 1.15E-01 -1.62E-01 4.16E-01 4.61E-01
41 singlet -47.347927 6.62 53430 187.163 4.63E-02 -5.67E-02 3.72E-01 -3.78E-01 5.34E-01
42 singlet -47.346962 6.65 53642 186.423 3.98E-02 9.50E-02 1.97E-01 -4.43E-01 4.94E-01
43 singlet -47.346211 6.67 53807 185.852 2.53E-02 6.34E-02 -3.20E-01 -2.20E-01 3.94E-01
44 singlet -47.346068 6.67 53838 185.744 9.54E-03 1.44E-01 1.93E-01 1.44E-02 2.41E-01
45 singlet -47.344284 6.72 54230 184.403 3.67E-03 5.75E-02 -4.18E-02 1.31E-01 1.49E-01
46 singlet -47.342823 6.76 54550 183.319 2.65E-02 -1.86E-02 2.91E-03 3.99E-01 4.00E-01
47 singlet -47.342281 6.78 54669 182.920 1.33E-02 5.40E-04 2.55E-01 -1.23E-01 2.83E-01
48 singlet -47.342187 6.78 54690 182.851 1.73E-02 -9.96E-02 3.02E-01 -5.69E-02 3.23E-01
49 singlet -47.341328 6.80 54878 182.223 4.52E-02 -1.02E-02 5.50E-04 5.20E-01 5.20E-01
50 singlet -47.339698 6.85 55236 181.043 1.70E-02 7.30E-03 2.09E-01 2.39E-01 3.18E-01
51 singlet -47.337698 6.90 55675 179.616 8.14E-02 2.69E-01 -6.05E-01 2.08E-01 6.94E-01
52 singlet -47.337103 6.92 55806 179.195 3.87E-02 5.37E-02 1.39E-01 4.54E-01 4.78E-01
53 singlet -47.336166 6.94 56011 178.537 4.90E-02 9.10E-02 -3.86E-01 3.61E-01 5.37E-01
54 singlet -47.335483 6.96 56161 178.061 3.73E-02 -4.92E-02 4.58E-01 -7.87E-02 4.68E-01
55 singlet -47.334002 7.00 56486 177.036 2.15E-02 -3.66E-02 3.37E-01 -9.92E-02 3.54E-01
56 singlet -47.333174 7.03 56668 176.468 1.26E-02 -2.78E-02 -2.05E-01 1.73E-01 2.70E-01
57 singlet -47.332527 7.04 56810 176.027 9.83E-02 -1.28E-01 -3.77E-01 6.41E-01 7.54E-01
58 singlet -47.331826 7.06 56964 175.552 8.30E-03 -1.78E-02 1.21E-01 1.81E-01 2.19E-01
59 singlet -47.330770 7.09 57196 174.840 1.41E-02 2.42E-02 1.92E-01 2.09E-01 2.85E-01
60 singlet -47.329768 7.12 57415 174.171 3.55E-01 3.40E-01 -1.33 3.93E-01 1.42
61 singlet -47.328043 7.17 57794 173.030 2.63E-01 1.32E-01 7.55E-01 9.55E-01 1.22
62 singlet -47.326185 7.22 58202 171.817 2.76E-02 -2.46E-02 1.21E-01 -3.75E-01 3.95E-01
63 singlet -47.325352 7.24 58385 171.280 1.19E-01 2.05E-01 -7.37E-01 -2.92E-01 8.19E-01
64 singlet -47.324843 7.25 58496 170.953 4.63E-02 -1.44E-01 -4.66E-01 -1.49E-01 5.10E-01
65 singlet -47.324307 7.27 58614 170.609 1.97E-02 -1.04E-01 2.00E-01 2.44E-01 3.32E-01
66 singlet -47.323847 7.28 58715 170.316 1.18E-02 2.35E-02 -1.51E-01 2.07E-01 2.57E-01
67 singlet -47.322167 7.33 59084 169.253 2.34E-02 1.36E-01 -2.13E-01 2.57E-01 3.61E-01
68 singlet -47.321759 7.34 59173 168.997 9.56E-03 7.06E-02 -6.29E-02 -2.10E-01 2.30E-01
69 singlet -47.320371 7.37 59478 168.131 9.45E-03 7.97E-02 -8.38E-02 1.97E-01 2.28E-01
70 singlet -47.319531 7.40 59662 167.612 1.45E-03 -6.89E-03 2.95E-02 8.44E-02 8.97E-02
71 singlet -47.319181 7.41 59739 167.396 7.47E-03 1.25E-01 6.60E-02 -1.45E-01 2.03E-01
72 singlet -47.318271 7.43 59939 166.839 2.39E-02 -2.23E-02 -2.20E-01 -2.86E-01 3.62E-01
73 singlet -47.317766 7.45 60050 166.531 3.90E-02 -1.34E-01 3.20E-01 -3.05E-01 4.62E-01
74 singlet -47.316682 7.47 60288 165.873 4.44E-03 5.34E-02 -4.85E-02 -1.38E-01 1.55E-01
75 singlet -47.316209 7.49 60391 165.588 6.30E-02 -3.29E-01 4.83E-01 3.13E-02 5.86E-01
76 singlet -47.314195 7.54 60833 164.385 7.42E-02 -2.39E-01 5.39E-01 2.32E-01 6.34E-01
77 singlet -47.313280 7.57 61034 163.844 2.72E-02 -4.04E-02 7.32E-03 -3.81E-01 3.83E-01
78 singlet -47.313013 7.57 61093 163.687 1.40E-02 -3.93E-02 2.69E-01 -4.12E-02 2.75E-01
79 singlet -47.312314 7.59 61246 163.277 3.76E-02 -1.04E-01 4.35E-01 -4.52E-02 4.50E-01
80 singlet -47.311647 7.61 61393 162.888 3.50E-02 -1.59E-01 3.54E-01 -1.91E-01 4.33E-01
81 singlet -47.311127 7.63 61507 162.585 2.23E-02 1.32E-01 -3.19E-01 -1.23E-02 3.46E-01
82 singlet -47.309632 7.67 61835 161.723 4.36E-02 3.24E-01 -3.53E-01 4.96E-02 4.81E-01
83 singlet -47.309444 7.67 61876 161.615 5.12E-02 -3.67E-01 4.93E-03 -3.70E-01 5.22E-01
84 singlet -47.309006 7.68 61972 161.364 1.13E-02 -1.28E-01 1.63E-01 1.30E-01 2.45E-01
85 singlet -47.308387 7.70 62108 161.011 1.08E-01 -6.23E-01 4.31E-01 -1.15E-02 7.58E-01
86 singlet -47.307897 7.71 62216 160.733 2.00E-02 -1.95E-01 2.36E-01 -1.09E-01 3.25E-01
87 singlet -47.307771 7.72 62243 160.661 1.28E-01 -1.63E-01 1.75E-01 7.89E-01 8.25E-01
88 singlet -47.306537 7.75 62514 159.966 3.79E-02 -1.48E-01 9.95E-02 -4.09E-01 4.47E-01
89 singlet -47.305719 7.77 62694 159.507 7.87E-02 1.21E-01 -2.36E-01 5.85E-01 6.42E-01
90 singlet -47.304331 7.81 62998 158.736 5.15E-03 -1.53E-02 1.55E-01 5.15E-02 1.64E-01
91 singlet -47.303370 7.84 63209 158.206 3.03E-02 -6.13E-03 -3.38E-01 -2.08E-01 3.97E-01
92 singlet -47.303126 7.84 63263 158.073 7.90E-02 3.52E-01 -5.08E-01 1.69E-01 6.41E-01
93 singlet -47.301946 7.88 63522 157.428 5.55E-03 -1.29E-01 1.07E-02 1.09E-01 1.69E-01
94 singlet -47.301063 7.90 63715 156.949 9.05E-02 -3.42E-01 4.36E-01 -4.00E-01 6.83E-01
95 singlet -47.300155 7.92 63915 156.460 2.26E-03 -3.84E-02 1.02E-02 1.00E-01 1.07E-01
96 singlet -47.299472 7.94 64065 156.094 7.18E-03 -1.71E-02 1.89E-02 1.90E-01 1.92E-01
97 singlet -47.299089 7.95 64149 155.889 5.98E-03 1.34E-01 -1.11E-01 9.42E-03 1.75E-01
98 singlet -47.298242 7.98 64335 155.439 4.24E-02 7.72E-02 -3.55E-01 2.91E-01 4.66E-01
99 singlet -47.297572 7.99 64482 155.085 1.17E-02 3.10E-02 -1.80E-01 1.63E-01 2.45E-01
100 singlet -47.297172 8.01 64570 154.873 1.10E-01 4.69E-01 -5.44E-01 2.11E-01 7.49E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.25Osc. strength : 5.81E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.1370 94a -3.2904 1.84
92a -7.9594 94a -3.2904 1.33
93a -6.9407 94a -3.2904 93.11

2 singlet∆E (eV): 3.90Osc. strength : 4.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5225 94a -3.2904 1.65
89a -8.3824 94a -3.2904 8.15
92a -7.9594 94a -3.2904 68.83
93a -6.9407 94a -3.2904 1.44
93a -6.9407 95a -2.1450 11.98
93a -6.9407 96a -1.4663 1.46

3 singlet∆E (eV): 3.99Osc. strength : 2.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9906 95a -2.1450 1.03
87a -8.5225 94a -3.2904 6.13
89a -8.3824 94a -3.2904 24.42
90a -8.1370 94a -3.2904 22.56
91a -8.1154 94a -3.2904 22.92
92a -7.9594 94a -3.2904 12.42
93a -6.9407 95a -2.1450 2.64
93a -6.9407 96a -1.4663 2.33

4 singlet∆E (eV): 4.05Osc. strength : 2.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5225 94a -3.2904 1.24
89a -8.3824 94a -3.2904 1.55
90a -8.1370 94a -3.2904 32.59
91a -8.1154 94a -3.2904 53.75
93a -6.9407 95a -2.1450 4.88
93a -6.9407 97a -1.0242 2.08

5 singlet∆E (eV): 4.14Osc. strength : 6.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5225 94a -3.2904 6.2
88a -8.5111 94a -3.2904 1.23
89a -8.3824 94a -3.2904 34.22
90a -8.1370 94a -3.2904 23.42
93a -6.9407 95a -2.1450 27.8

6 singlet∆E (eV): 4.29Osc. strength : 6.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0865 94a -3.2904 1.67
87a -8.5225 94a -3.2904 11.08
88a -8.5111 94a -3.2904 29.05
88a -8.5111 95a -2.1450 1.56
89a -8.3824 94a -3.2904 18.62
90a -8.1370 94a -3.2904 1.67
91a -8.1154 94a -3.2904 6.02
92a -7.9594 94a -3.2904 3.31
92a -7.9594 96a -1.4663 1.35
93a -6.9407 95a -2.1450 15.36

7 singlet∆E (eV): 4.39Osc. strength : 3.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9906 94a -3.2904 2.03
87a -8.5225 94a -3.2904 41.43
88a -8.5111 94a -3.2904 38.2
88a -8.5111 95a -2.1450 2.24
89a -8.3824 94a -3.2904 2.84
89a -8.3824 95a -2.1450 2.25
92a -7.9594 94a -3.2904 1.23
93a -6.9407 96a -1.4663 2.8

8 singlet∆E (eV): 4.46Osc. strength : 4.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9906 94a -3.2904 56.75
87a -8.5225 94a -3.2904 1.53
87a -8.5225 95a -2.1450 5.54
88a -8.5111 94a -3.2904 1.85
89a -8.3824 94a -3.2904 1.54
89a -8.3824 95a -2.1450 14.36
89a -8.3824 96a -1.4663 1.11
90a -8.1370 94a -3.2904 1.58
90a -8.1370 95a -2.1450 2.02
93a -6.9407 95a -2.1450 3.45

9 singlet∆E (eV): 4.65Osc. strength : 5.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.4069 94a -3.2904 1.23
86a -8.9906 94a -3.2904 3.15
87a -8.5225 94a -3.2904 15.25
88a -8.5111 94a -3.2904 15.48
90a -8.1370 94a -3.2904 9.52
91a -8.1154 94a -3.2904 9.46
92a -7.9594 94a -3.2904 4.12
93a -6.9407 94a -3.2904 1.19
93a -6.9407 95a -2.1450 24.61
93a -6.9407 96a -1.4663 4.64

10 singlet∆E (eV): 4.82Osc. strength : 3.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0865 94a -3.2904 1.68
87a -8.5225 94a -3.2904 6.99
89a -8.3824 94a -3.2904 1.76
90a -8.1370 95a -2.1450 1.52
92a -7.9594 94a -3.2904 2.7
92a -7.9594 95a -2.1450 2.47
93a -6.9407 96a -1.4663 74.36
93a -6.9407 97a -1.0242 1.51

11 singlet∆E (eV): 4.89Osc. strength : 6.71E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -8.9906 94a -3.2904 28.36
86a -8.9906 95a -2.1450 1.22
87a -8.5225 95a -2.1450 8.14
89a -8.3824 95a -2.1450 29.32
89a -8.3824 96a -1.4663 1.97
89a -8.3824 98a -0.8800 1.14
90a -8.1370 95a -2.1450 9.09
91a -8.1154 95a -2.1450 5.64
92a -7.9594 95a -2.1450 7.51

12 singlet∆E (eV): 4.99Osc. strength : 1.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.1370 94a -3.2904 1.67
90a -8.1370 95a -2.1450 4.77
91a -8.1154 94a -3.2904 2
91a -8.1154 95a -2.1450 25.74
91a -8.1154 99a -0.4591 1.66
92a -7.9594 95a -2.1450 7.68
93a -6.9407 97a -1.0242 48.47
93a -6.9407 98a -0.8800 2.97

13 singlet∆E (eV): 5.09Osc. strength : 7.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0865 94a -3.2904 22.5
87a -8.5225 96a -1.4663 3.58
89a -8.3824 95a -2.1450 1.93
90a -8.1370 95a -2.1450 6.73
92a -7.9594 94a -3.2904 1.61
92a -7.9594 95a -2.1450 25.68
92a -7.9594 96a -1.4663 7.07
93a -6.9407 98a -0.8800 20.13
93a -6.9407 99a -0.4591 1.46

14 singlet∆E (eV): 5.16Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0865 94a -3.2904 45.17
86a -8.9906 94a -3.2904 2.17
87a -8.5225 94a -3.2904 3.25
87a -8.5225 96a -1.4663 3.83
89a -8.3824 95a -2.1450 1.8
89a -8.3824 96a -1.4663 1.11
90a -8.1370 96a -1.4663 1.87
92a -7.9594 95a -2.1450 14.12
92a -7.9594 96a -1.4663 8.27
93a -6.9407 96a -1.4663 1.93

15 singlet∆E (eV): 5.28Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6639 94a -3.2904 1.98
85a -9.0865 94a -3.2904 8.48
87a -8.5225 96a -1.4663 2.3
89a -8.3824 95a -2.1450 14.32
90a -8.1370 95a -2.1450 42.19
91a -8.1154 95a -2.1450 2.13
92a -7.9594 95a -2.1450 1.53
93a -6.9407 97a -1.0242 6.38
93a -6.9407 98a -0.8800 10.05

16 singlet∆E (eV): 5.32Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4037 94a -3.2904 2.78
86a -8.9906 95a -2.1450 2.33
87a -8.5225 95a -2.1450 14.58
87a -8.5225 96a -1.4663 9.68
89a -8.3824 96a -1.4663 7.16
91a -8.1154 95a -2.1450 4.93
92a -7.9594 95a -2.1450 19.21
92a -7.9594 96a -1.4663 20.48
92a -7.9594 100a 0.5082 1.39
93a -6.9407 96a -1.4663 1.06

17 singlet∆E (eV): 5.39Osc. strength : 9.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4037 94a -3.2904 3.93
86a -8.9906 95a -2.1450 1.68
89a -8.3824 95a -2.1450 2.48
91a -8.1154 95a -2.1450 42.69
92a -7.9594 95a -2.1450 4.43
92a -7.9594 96a -1.4663 4.53
93a -6.9407 97a -1.0242 28.63
93a -6.9407 99a -0.4591 2.08

18 singlet∆E (eV): 5.42Osc. strength : 3.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.7631 94a -3.2904 1.27
84a -9.4037 94a -3.2904 71.16
85a -9.0865 94a -3.2904 1.28
88a -8.5111 95a -2.1450 2.82
90a -8.1370 95a -2.1450 1.13
92a -7.9594 95a -2.1450 3.35
92a -7.9594 96a -1.4663 3.51
93a -6.9407 96a -1.4663 1
93a -6.9407 97a -1.0242 1.27
93a -6.9407 98a -0.8800 1.69

19 singlet∆E (eV): 5.45Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6639 94a -3.2904 6.7
84a -9.4037 94a -3.2904 7.23
85a -9.0865 95a -2.1450 1.39
86a -8.9906 95a -2.1450 28.4
86a -8.9906 96a -1.4663 1.77
86a -8.9906 98a -0.8800 1.49
88a -8.5111 95a -2.1450 5.5
89a -8.3824 94a -3.2904 1.49
90a -8.1370 95a -2.1450 9.15
91a -8.1154 95a -2.1450 1.59

20 singlet∆E (eV): 5.48Osc. strength : 3.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6639 94a -3.2904 7.03
86a -8.9906 95a -2.1450 35.5
86a -8.9906 96a -1.4663 2.31
87a -8.5225 95a -2.1450 1.75
88a -8.5111 95a -2.1450 2.56
90a -8.1370 95a -2.1450 9.16
91a -8.1154 95a -2.1450 5.18
93a -6.9407 97a -1.0242 2.04
93a -6.9407 98a -0.8800 18.33
93a -6.9407 99a -0.4591 1.73

21 singlet∆E (eV): 5.56Osc. strength : 3.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6639 94a -3.2904 1.11
84a -9.4037 94a -3.2904 4.69
86a -8.9906 95a -2.1450 4.59
88a -8.5111 94a -3.2904 5.1
88a -8.5111 95a -2.1450 42.13
88a -8.5111 96a -1.4663 13.43
88a -8.5111 98a -0.8800 3.18
88a -8.5111 100a 0.5082 1.15
90a -8.1370 96a -1.4663 3.98
91a -8.1154 96a -1.4663 1.52

22 singlet∆E (eV): 5.62Osc. strength : 3.57E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6639 94a -3.2904 74.34
87a -8.5225 95a -2.1450 3.49
88a -8.5111 95a -2.1450 1.19
88a -8.5111 96a -1.4663 1.83
92a -7.9594 96a -1.4663 2.18
93a -6.9407 98a -0.8800 4.69
93a -6.9407 99a -0.4591 1.53

23 singlet∆E (eV): 5.80Osc. strength : 2.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.4069 94a -3.2904 1.23
82a -9.7631 94a -3.2904 27.45
83a -9.6639 94a -3.2904 1.64
87a -8.5225 95a -2.1450 34.1
87a -8.5225 96a -1.4663 2.25
89a -8.3824 95a -2.1450 13.23
92a -7.9594 96a -1.4663 4.76
93a -6.9407 98a -0.8800 2.21
93a -6.9407 99a -0.4591 1.21

24 singlet∆E (eV): 5.82Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 1.15
82a -9.7631 94a -3.2904 53.23
83a -9.6639 94a -3.2904 2.41
87a -8.5225 95a -2.1450 14.13
87a -8.5225 96a -1.4663 2.76
89a -8.3824 95a -2.1450 3.64
90a -8.1370 96a -1.4663 4.68
91a -8.1154 96a -1.4663 2.54
93a -6.9407 98a -0.8800 2.3

25 singlet∆E (eV): 5.86Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0865 94a -3.2904 2.01
85a -9.0865 95a -2.1450 2.98
87a -8.5225 96a -1.4663 1.52
88a -8.5111 96a -1.4663 1.1
89a -8.3824 95a -2.1450 3.14
89a -8.3824 96a -1.4663 1.91
90a -8.1370 95a -2.1450 2.34
90a -8.1370 96a -1.4663 18.57
90a -8.1370 98a -0.8800 2.16
91a -8.1154 96a -1.4663 11.5

26 singlet∆E (eV): 5.91Osc. strength : 7.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4378 94a -3.2904 1.13
82a -9.7631 94a -3.2904 8.81
84a -9.4037 94a -3.2904 2.28
85a -9.0865 94a -3.2904 1.43
85a -9.0865 95a -2.1450 1.53
86a -8.9906 95a -2.1450 1.15
87a -8.5225 95a -2.1450 1.88
88a -8.5111 95a -2.1450 6.47
89a -8.3824 95a -2.1450 1.48
90a -8.1370 96a -1.4663 16.43

27 singlet∆E (eV): 5.99Osc. strength : 4.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.7631 94a -3.2904 1.17
86a -8.9906 95a -2.1450 1.53
86a -8.9906 96a -1.4663 1.15
87a -8.5225 95a -2.1450 6.08
88a -8.5111 95a -2.1450 3.33
88a -8.5111 96a -1.4663 2.89
89a -8.3824 95a -2.1450 1.19
89a -8.3824 96a -1.4663 32.6
90a -8.1370 96a -1.4663 1.17
92a -7.9594 96a -1.4663 11.47

28 singlet∆E (eV): 6.09Osc. strength : 3.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 2.17
79a -10.5293 94a -3.2904 1.27
86a -8.9906 96a -1.4663 1.72
87a -8.5225 96a -1.4663 5.94
88a -8.5111 95a -2.1450 6.94
88a -8.5111 96a -1.4663 6.85
89a -8.3824 96a -1.4663 7.79
90a -8.1370 96a -1.4663 17.95
91a -8.1154 96a -1.4663 40.08
92a -7.9594 97a -1.0242 1.55

29 singlet∆E (eV): 6.10Osc. strength : 6.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 5.01
79a -10.5293 94a -3.2904 6.42
85a -9.0865 95a -2.1450 1.14
86a -8.9906 96a -1.4663 1.88
87a -8.5225 96a -1.4663 6.75
88a -8.5111 95a -2.1450 7.86
88a -8.5111 96a -1.4663 13.98
89a -8.3824 96a -1.4663 9.96
90a -8.1370 96a -1.4663 7.74
91a -8.1154 96a -1.4663 29.83

30 singlet∆E (eV): 6.14Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 1.94
79a -10.5293 94a -3.2904 32.67
80a -10.4378 94a -3.2904 9.81
85a -9.0865 95a -2.1450 1.46
87a -8.5225 95a -2.1450 1.15
87a -8.5225 96a -1.4663 8.48
88a -8.5111 96a -1.4663 2.46
89a -8.3824 95a -2.1450 1.19
89a -8.3824 96a -1.4663 7.79
90a -8.1370 96a -1.4663 1.04

31 singlet∆E (eV): 6.15Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4378 94a -3.2904 46.75
80a -10.4378 95a -2.1450 1.81
81a -10.4069 94a -3.2904 4.03
85a -9.0865 95a -2.1450 20.09
87a -8.5225 96a -1.4663 3.38
88a -8.5111 97a -1.0242 1.35
88a -8.5111 98a -0.8800 1.06
91a -8.1154 97a -1.0242 1.11
91a -8.1154 99a -0.4591 2.29
92a -7.9594 96a -1.4663 3.05

32 singlet∆E (eV): 6.16Osc. strength : 1.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 10.07
79a -10.5293 94a -3.2904 18.29
81a -10.4069 94a -3.2904 8.64
82a -9.7631 94a -3.2904 1.68
85a -9.0865 95a -2.1450 2.81
88a -8.5111 96a -1.4663 16.21
88a -8.5111 98a -0.8800 2.1
90a -8.1370 96a -1.4663 1.59
90a -8.1370 97a -1.0242 6.64
90a -8.1370 99a -0.4591 2.87

33 singlet∆E (eV): 6.22Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5225 95a -2.1450 1.01
87a -8.5225 96a -1.4663 9.73
87a -8.5225 97a -1.0242 1.21
88a -8.5111 96a -1.4663 26.75
88a -8.5111 97a -1.0242 3.19
89a -8.3824 97a -1.0242 1.04
89a -8.3824 98a -0.8800 1.62
90a -8.1370 96a -1.4663 2.14
90a -8.1370 97a -1.0242 2.35
90a -8.1370 98a -0.8800 5.58

34 singlet∆E (eV): 6.24Osc. strength : 2.53E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 20.06
79a -10.5293 94a -3.2904 1.39
79a -10.5293 95a -2.1450 1.08
80a -10.4378 94a -3.2904 3.34
81a -10.4069 94a -3.2904 29.47
85a -9.0865 95a -2.1450 17.06
88a -8.5111 98a -0.8800 3.75
89a -8.3824 96a -1.4663 1.39
90a -8.1370 97a -1.0242 3.15
90a -8.1370 99a -0.4591 1.39

35 singlet∆E (eV): 6.30Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 7.81
79a -10.5293 94a -3.2904 16.75
79a -10.5293 95a -2.1450 1.19
80a -10.4378 94a -3.2904 9.02
87a -8.5225 96a -1.4663 7.78
88a -8.5111 95a -2.1450 7.06
88a -8.5111 97a -1.0242 7.09
88a -8.5111 98a -0.8800 16.03
88a -8.5111 100a 0.5082 2.82
88a -8.5111 101a 0.8217 1.17

36 singlet∆E (eV): 6.33Osc. strength : 6.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 27.89
79a -10.5293 94a -3.2904 11.05
79a -10.5293 95a -2.1450 1.96
81a -10.4069 94a -3.2904 6.52
85a -9.0865 95a -2.1450 23.65
86a -8.9906 95a -2.1450 2.57
87a -8.5225 96a -1.4663 1.97
88a -8.5111 95a -2.1450 2.59
88a -8.5111 97a -1.0242 1.2
88a -8.5111 98a -0.8800 3.09

37 singlet∆E (eV): 6.45Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 1.6
80a -10.4378 94a -3.2904 4.36
81a -10.4069 94a -3.2904 4.9
85a -9.0865 95a -2.1450 3.29
87a -8.5225 96a -1.4663 6.45
87a -8.5225 97a -1.0242 1.25
87a -8.5225 98a -0.8800 5.41
88a -8.5111 97a -1.0242 3.06
88a -8.5111 98a -0.8800 8.16
89a -8.3824 96a -1.4663 2.77

38 singlet∆E (eV): 6.49Osc. strength : 3.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.1243 94a -3.2904 3.7
80a -10.4378 94a -3.2904 6.14
81a -10.4069 94a -3.2904 9.73
85a -9.0865 95a -2.1450 2.29
86a -8.9906 97a -1.0242 1.37
86a -8.9906 98a -0.8800 2.78
87a -8.5225 96a -1.4663 2.79
88a -8.5111 98a -0.8800 2.15
89a -8.3824 96a -1.4663 3.43
89a -8.3824 97a -1.0242 9.68

39 singlet∆E (eV): 6.52Osc. strength : 7.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5111 97a -1.0242 1.31
89a -8.3824 97a -1.0242 3.75
90a -8.1370 97a -1.0242 13.02
90a -8.1370 98a -0.8800 13.08
91a -8.1154 97a -1.0242 2.32
91a -8.1154 98a -0.8800 2.21
92a -7.9594 97a -1.0242 30.73
92a -7.9594 98a -0.8800 25.28

40 singlet∆E (eV): 6.59Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 94a -3.2904 5.71
80a -10.4378 94a -3.2904 2.88
81a -10.4069 94a -3.2904 9.88
84a -9.4037 95a -2.1450 4.32
85a -9.0865 95a -2.1450 3.16
85a -9.0865 96a -1.4663 8.81
86a -8.9906 95a -2.1450 1.12
86a -8.9906 96a -1.4663 2.49
86a -8.9906 98a -0.8800 1.32
87a -8.5225 96a -1.4663 1.25

41 singlet∆E (eV): 6.62Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5225 97a -1.0242 2.6
87a -8.5225 98a -0.8800 3.85
89a -8.3824 97a -1.0242 1.21
89a -8.3824 98a -0.8800 1.21
90a -8.1370 97a -1.0242 12.72
90a -8.1370 98a -0.8800 11.88
91a -8.1154 97a -1.0242 21.53
91a -8.1154 98a -0.8800 31.96
91a -8.1154 99a -0.4591 2.42
92a -7.9594 100a 0.5082 1.12

42 singlet∆E (eV): 6.65Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.1243 94a -3.2904 3.4
84a -9.4037 95a -2.1450 46.73
84a -9.4037 96a -1.4663 1.93
85a -9.0865 96a -1.4663 5.12
87a -8.5225 100a 0.5082 1.72
89a -8.3824 100a 0.5082 1.24
90a -8.1370 98a -0.8800 3.57
91a -8.1154 98a -0.8800 3.05
92a -7.9594 100a 0.5082 5.73
93a -6.9407 100a 0.5082 13.37

43 singlet∆E (eV): 6.67Osc. strength : 2.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.1243 94a -3.2904 1.37
84a -9.4037 95a -2.1450 16.43
85a -9.0865 95a -2.1450 1.47
85a -9.0865 96a -1.4663 2.87
86a -8.9906 95a -2.1450 1.7
86a -8.9906 96a -1.4663 29.1
87a -8.5225 96a -1.4663 1.33
87a -8.5225 98a -0.8800 1.31
89a -8.3824 97a -1.0242 9.19
89a -8.3824 98a -0.8800 6

44 singlet∆E (eV): 6.67Osc. strength : 9.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.4069 95a -2.1450 1.27
83a -9.6639 95a -2.1450 3.05
84a -9.4037 95a -2.1450 4.6
86a -8.9906 96a -1.4663 2.72
87a -8.5225 97a -1.0242 1.66
87a -8.5225 98a -0.8800 1.63
88a -8.5111 97a -1.0242 2.53
88a -8.5111 98a -0.8800 4.79
89a -8.3824 97a -1.0242 7.53
89a -8.3824 98a -0.8800 2.93

45 singlet∆E (eV): 6.72Osc. strength : 3.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.1243 94a -3.2904 9.64
84a -9.4037 95a -2.1450 4.37
85a -9.0865 96a -1.4663 5.89
86a -8.9906 95a -2.1450 2.63
86a -8.9906 96a -1.4663 18.32
86a -8.9906 98a -0.8800 1.95
87a -8.5225 96a -1.4663 1.18
87a -8.5225 97a -1.0242 1.7
87a -8.5225 98a -0.8800 1.02
88a -8.5111 98a -0.8800 1.38

46 singlet∆E (eV): 6.76Osc. strength : 2.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2378 94a -3.2904 2.77
77a -11.1243 94a -3.2904 2.05
78a -10.6738 94a -3.2904 1.04
80a -10.4378 94a -3.2904 1.07
83a -9.6639 95a -2.1450 3.18
84a -9.4037 95a -2.1450 2.38
85a -9.0865 96a -1.4663 1.41
87a -8.5225 98a -0.8800 1.61
88a -8.5111 98a -0.8800 3.54
88a -8.5111 99a -0.4591 1.23

47 singlet∆E (eV): 6.78Osc. strength : 1.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.1243 94a -3.2904 8.4
83a -9.6639 95a -2.1450 20.7
85a -9.0865 96a -1.4663 11.1
86a -8.9906 96a -1.4663 4.69
89a -8.3824 96a -1.4663 1.7
90a -8.1370 100a 0.5082 1.34
92a -7.9594 98a -0.8800 1.11
92a -7.9594 100a 0.5082 1.85
93a -6.9407 100a 0.5082 19.27
93a -6.9407 101a 0.8217 11.51

48 singlet∆E (eV): 6.78Osc. strength : 1.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2378 94a -3.2904 1.66
77a -11.1243 94a -3.2904 17.01
83a -9.6639 95a -2.1450 3.27
84a -9.4037 95a -2.1450 1.08
87a -8.5225 97a -1.0242 7.36
87a -8.5225 98a -0.8800 2.06
88a -8.5111 97a -1.0242 1.91
89a -8.3824 97a -1.0242 27.61
89a -8.3824 98a -0.8800 23
90a -8.1370 97a -1.0242 1.48

49 singlet∆E (eV): 6.80Osc. strength : 4.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.1243 94a -3.2904 25.66
83a -9.6639 95a -2.1450 7.1
84a -9.4037 95a -2.1450 1.72
86a -8.9906 96a -1.4663 14.92
87a -8.5225 98a -0.8800 3.36
88a -8.5111 98a -0.8800 1.08
89a -8.3824 97a -1.0242 15.24
89a -8.3824 98a -0.8800 2.49
90a -8.1370 97a -1.0242 1.46
90a -8.1370 98a -0.8800 1.14

50 singlet∆E (eV): 6.85Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.1243 94a -3.2904 4.35
85a -9.0865 96a -1.4663 6.83
86a -8.9906 96a -1.4663 1.84
87a -8.5225 96a -1.4663 4.44
87a -8.5225 98a -0.8800 3.97
87a -8.5225 100a 0.5082 6.76
89a -8.3824 97a -1.0242 1.37
89a -8.3824 100a 0.5082 1.82
90a -8.1370 97a -1.0242 1.88
90a -8.1370 100a 0.5082 3.56

51 singlet∆E (eV): 6.90Osc. strength : 8.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.1243 94a -3.2904 1.41
85a -9.0865 97a -1.0242 6.96
85a -9.0865 98a -0.8800 1.19
86a -8.9906 97a -1.0242 1.71
87a -8.5225 97a -1.0242 13.49
88a -8.5111 97a -1.0242 18.77
88a -8.5111 98a -0.8800 1.41
89a -8.3824 97a -1.0242 7.16
89a -8.3824 98a -0.8800 2.46
90a -8.1370 97a -1.0242 6.42

52 singlet∆E (eV): 6.92Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5773 94a -3.2904 1
76a -11.2378 94a -3.2904 5.3
77a -11.1243 94a -3.2904 1.51
82a -9.7631 95a -2.1450 1.23
83a -9.6639 95a -2.1450 1.71
84a -9.4037 95a -2.1450 2.01
84a -9.4037 96a -1.4663 3.93
85a -9.0865 96a -1.4663 24.53
86a -8.9906 96a -1.4663 1.12
87a -8.5225 97a -1.0242 2.28

53 singlet∆E (eV): 6.94Osc. strength : 4.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5773 94a -3.2904 2.47
76a -11.2378 94a -3.2904 27.75
77a -11.1243 94a -3.2904 3.33
81a -10.4069 95a -2.1450 3.05
82a -9.7631 95a -2.1450 3.05
83a -9.6639 95a -2.1450 11.9
84a -9.4037 95a -2.1450 1.78
85a -9.0865 96a -1.4663 2.87
89a -8.3824 98a -0.8800 1.58
89a -8.3824 99a -0.4591 2.08

54 singlet∆E (eV): 6.96Osc. strength : 3.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6186 94a -3.2904 1.21
76a -11.2378 94a -3.2904 29.49
83a -9.6639 95a -2.1450 14.81
84a -9.4037 95a -2.1450 4.08
84a -9.4037 96a -1.4663 11.38
85a -9.0865 96a -1.4663 7.89
87a -8.5225 97a -1.0242 1.14
89a -8.3824 99a -0.4591 2.04
90a -8.1370 98a -0.8800 1.45
92a -7.9594 99a -0.4591 1.54

55 singlet∆E (eV): 7.00Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6186 94a -3.2904 1.24
81a -10.4069 94a -3.2904 1.95
82a -9.7631 95a -2.1450 2.48
83a -9.6639 95a -2.1450 4.82
84a -9.4037 96a -1.4663 2.01
85a -9.0865 97a -1.0242 1.47
87a -8.5225 98a -0.8800 6.24
87a -8.5225 99a -0.4591 2.17
87a -8.5225 100a 0.5082 1.3
88a -8.5111 98a -0.8800 4.29

56 singlet∆E (eV): 7.03Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.7631 95a -2.1450 5.65
84a -9.4037 96a -1.4663 6.64
87a -8.5225 99a -0.4591 4.33
89a -8.3824 99a -0.4591 4.77
90a -8.1370 99a -0.4591 21.29
91a -8.1154 99a -0.4591 3.54
92a -7.9594 99a -0.4591 33.14
93a -6.9407 101a 0.8217 1.63
93a -6.9407 102a 0.9464 1.57

57 singlet∆E (eV): 7.04Osc. strength : 9.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5773 94a -3.2904 3.1
76a -11.2378 94a -3.2904 4.7
82a -9.7631 95a -2.1450 2.31
83a -9.6639 95a -2.1450 1.34
84a -9.4037 96a -1.4663 3.42
86a -8.9906 96a -1.4663 2.28
86a -8.9906 98a -0.8800 1.96
87a -8.5225 97a -1.0242 1.49
87a -8.5225 99a -0.4591 5.33
88a -8.5111 99a -0.4591 1.15

58 singlet∆E (eV): 7.06Osc. strength : 8.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2378 94a -3.2904 3.05
82a -9.7631 95a -2.1450 59.34
82a -9.7631 96a -1.4663 5.88
83a -9.6639 95a -2.1450 2.21
84a -9.4037 96a -1.4663 4.63
90a -8.1370 99a -0.4591 6.09
91a -8.1154 99a -0.4591 1.39
92a -7.9594 99a -0.4591 6.69

59 singlet∆E (eV): 7.09Osc. strength : 1.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4037 96a -1.4663 1.09
86a -8.9906 97a -1.0242 1.63
87a -8.5225 97a -1.0242 39.57
87a -8.5225 98a -0.8800 15.88
88a -8.5111 97a -1.0242 20.58
88a -8.5111 98a -0.8800 6.02
89a -8.3824 97a -1.0242 2.37
89a -8.3824 98a -0.8800 1.81
89a -8.3824 99a -0.4591 1.43

60 singlet∆E (eV): 7.12Osc. strength : 3.55E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.1243 94a -3.2904 2.35
81a -10.4069 94a -3.2904 2.87
81a -10.4069 95a -2.1450 2.65
82a -9.7631 95a -2.1450 3.08
83a -9.6639 95a -2.1450 5.32
84a -9.4037 96a -1.4663 31.3
85a -9.0865 96a -1.4663 2.79
86a -8.9906 98a -0.8800 1.3
87a -8.5225 98a -0.8800 3.05
87a -8.5225 100a 0.5082 2.29

61 singlet∆E (eV): 7.17Osc. strength : 2.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2378 94a -3.2904 1.04
82a -9.7631 95a -2.1450 3.42
83a -9.6639 95a -2.1450 1.81
84a -9.4037 96a -1.4663 13.42
85a -9.0865 96a -1.4663 4.92
85a -9.0865 97a -1.0242 1.59
87a -8.5225 98a -0.8800 4.56
87a -8.5225 100a 0.5082 1.27
88a -8.5111 97a -1.0242 1.62
89a -8.3824 98a -0.8800 2.57

62 singlet∆E (eV): 7.22Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9647 94a -3.2904 1.56
75a -11.5773 94a -3.2904 2.03
79a -10.5293 95a -2.1450 1.82
80a -10.4378 95a -2.1450 1.83
82a -9.7631 96a -1.4663 1.78
86a -8.9906 96a -1.4663 1.46
86a -8.9906 97a -1.0242 29.45
86a -8.9906 98a -0.8800 20.05
87a -8.5225 98a -0.8800 2.29
87a -8.5225 99a -0.4591 1.18

63 singlet∆E (eV): 7.24Osc. strength : 1.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.4037 96a -1.4663 1.26
84a -9.4037 97a -1.0242 2.56
85a -9.0865 97a -1.0242 21.8
85a -9.0865 98a -0.8800 1.85
86a -8.9906 97a -1.0242 1.33
86a -8.9906 98a -0.8800 3.04
87a -8.5225 97a -1.0242 1.44
87a -8.5225 98a -0.8800 8.49
88a -8.5111 97a -1.0242 14.51
88a -8.5111 98a -0.8800 2.13

64 singlet∆E (eV): 7.25Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0865 97a -1.0242 11.22
85a -9.0865 98a -0.8800 1.32
87a -8.5225 97a -1.0242 1.22
88a -8.5111 97a -1.0242 7.67
88a -8.5111 98a -0.8800 3.74
90a -8.1370 99a -0.4591 2.76
93a -6.9407 101a 0.8217 3.45
93a -6.9407 103a 1.0567 33.64
93a -6.9407 104a 1.3093 18.17
93a -6.9407 107a 1.7428 1.51

65 singlet∆E (eV): 7.27Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9647 94a -3.2904 4.17
74a -11.6186 94a -3.2904 3.68
75a -11.5773 94a -3.2904 16.3
76a -11.2378 94a -3.2904 1.57
78a -10.6738 95a -2.1450 2.78
80a -10.4378 95a -2.1450 9.75
81a -10.4069 95a -2.1450 18.99
82a -9.7631 96a -1.4663 5.94
83a -9.6639 95a -2.1450 2.97
86a -8.9906 97a -1.0242 4.55

66 singlet∆E (eV): 7.28Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9647 94a -3.2904 2.59
74a -11.6186 94a -3.2904 1.95
75a -11.5773 94a -3.2904 8.23
76a -11.2378 94a -3.2904 5.36
79a -10.5293 95a -2.1450 7.91
80a -10.4378 94a -3.2904 1.53
80a -10.4378 95a -2.1450 3.1
81a -10.4069 95a -2.1450 39.14
82a -9.7631 96a -1.4663 1.08
83a -9.6639 95a -2.1450 2.58

67 singlet∆E (eV): 7.33Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9647 94a -3.2904 1.24
74a -11.6186 94a -3.2904 5.45
75a -11.5773 94a -3.2904 9.66
76a -11.2378 94a -3.2904 2.07
80a -10.4378 95a -2.1450 8.15
85a -9.0865 97a -1.0242 1.82
86a -8.9906 97a -1.0242 29.41
86a -8.9906 98a -0.8800 25.09
88a -8.5111 100a 0.5082 1.17

68 singlet∆E (eV): 7.34Osc. strength : 9.56E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9647 94a -3.2904 5.17
75a -11.5773 94a -3.2904 4.31
80a -10.4378 94a -3.2904 1.83
80a -10.4378 95a -2.1450 49.8
80a -10.4378 99a -0.4591 1.87
81a -10.4069 95a -2.1450 3.06
82a -9.7631 96a -1.4663 2.57
85a -9.0865 97a -1.0242 3.03
86a -8.9906 97a -1.0242 7.86
86a -8.9906 98a -0.8800 8.06

69 singlet∆E (eV): 7.37Osc. strength : 9.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 1.78
72a -11.9647 94a -3.2904 7.08
73a -11.7372 94a -3.2904 2.56
74a -11.6186 94a -3.2904 1.75
75a -11.5773 94a -3.2904 12.63
75a -11.5773 95a -2.1450 2.03
76a -11.2378 95a -2.1450 1.21
78a -10.6738 94a -3.2904 2.05
79a -10.5293 94a -3.2904 1.47
79a -10.5293 95a -2.1450 31.44

70 singlet∆E (eV): 7.40Osc. strength : 1.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6186 94a -3.2904 4.51
78a -10.6738 96a -1.4663 1.02
79a -10.5293 95a -2.1450 15.38
82a -9.7631 95a -2.1450 4.27
82a -9.7631 96a -1.4663 14.6
85a -9.0865 98a -0.8800 5.08
86a -8.9906 98a -0.8800 14.26
88a -8.5111 98a -0.8800 3.71
88a -8.5111 99a -0.4591 3.04
88a -8.5111 100a 0.5082 12.07

71 singlet∆E (eV): 7.41Osc. strength : 7.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9647 94a -3.2904 1.99
74a -11.6186 94a -3.2904 2.68
80a -10.4378 95a -2.1450 1.95
81a -10.4069 95a -2.1450 1.22
82a -9.7631 95a -2.1450 3.95
82a -9.7631 96a -1.4663 33.59
82a -9.7631 97a -1.0242 1.2
83a -9.6639 96a -1.4663 6.23
84a -9.4037 97a -1.0242 1.55
84a -9.4037 98a -0.8800 1.72

72 singlet∆E (eV): 7.43Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 1.58
71a -12.0675 94a -3.2904 1.16
72a -11.9647 94a -3.2904 19.46
74a -11.6186 94a -3.2904 3.35
75a -11.5773 94a -3.2904 6.91
79a -10.5293 95a -2.1450 4.9
85a -9.0865 98a -0.8800 16.23
86a -8.9906 98a -0.8800 2.73
86a -8.9906 99a -0.4591 1.08
87a -8.5225 99a -0.4591 1.84

73 singlet∆E (eV): 7.45Osc. strength : 3.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 1.23
72a -11.9647 94a -3.2904 20.77
73a -11.7372 94a -3.2904 5.27
74a -11.6186 94a -3.2904 5.15
75a -11.5773 94a -3.2904 1.68
79a -10.5293 95a -2.1450 10.31
85a -9.0865 97a -1.0242 4.27
85a -9.0865 98a -0.8800 11.21
85a -9.0865 99a -0.4591 1.38
87a -8.5225 99a -0.4591 2.77

74 singlet∆E (eV): 7.47Osc. strength : 4.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9647 94a -3.2904 1.92
73a -11.7372 94a -3.2904 1.18
74a -11.6186 94a -3.2904 1.28
87a -8.5225 99a -0.4591 1.69
88a -8.5111 99a -0.4591 1.1
89a -8.3824 99a -0.4591 1.79
93a -6.9407 102a 0.9464 13.7
93a -6.9407 103a 1.0567 19.46
93a -6.9407 104a 1.3093 39.95
93a -6.9407 105a 1.3551 2.54

75 singlet∆E (eV): 7.49Osc. strength : 6.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6186 94a -3.2904 3.65
75a -11.5773 94a -3.2904 3.59
82a -9.7631 96a -1.4663 2.52
84a -9.4037 96a -1.4663 1.5
85a -9.0865 97a -1.0242 8.41
85a -9.0865 98a -0.8800 12.06
85a -9.0865 99a -0.4591 1.57
87a -8.5225 99a -0.4591 9.97
87a -8.5225 100a 0.5082 2.65
88a -8.5111 99a -0.4591 3.88

76 singlet∆E (eV): 7.54Osc. strength : 7.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0675 94a -3.2904 2.1
73a -11.7372 94a -3.2904 2.83
74a -11.6186 94a -3.2904 17.94
75a -11.5773 94a -3.2904 5.62
80a -10.4378 95a -2.1450 1.19
81a -10.4069 95a -2.1450 4.34
82a -9.7631 96a -1.4663 6.06
83a -9.6639 96a -1.4663 26.93
85a -9.0865 97a -1.0242 1.79
85a -9.0865 98a -0.8800 6.1

77 singlet∆E (eV): 7.57Osc. strength : 2.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.7372 94a -3.2904 7.16
74a -11.6186 94a -3.2904 10.86
78a -10.6738 95a -2.1450 32.96
78a -10.6738 96a -1.4663 7.76
79a -10.5293 95a -2.1450 1.77
79a -10.5293 96a -1.4663 4.44
80a -10.4378 96a -1.4663 1.44
81a -10.4069 95a -2.1450 1.17
86a -8.9906 99a -0.4591 4.35
87a -8.5225 99a -0.4591 1.64

78 singlet∆E (eV): 7.57Osc. strength : 1.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6639 96a -1.4663 18.16
84a -9.4037 97a -1.0242 1.78
84a -9.4037 98a -0.8800 2.85
87a -8.5225 99a -0.4591 9.43
93a -6.9407 103a 1.0567 1.21
93a -6.9407 106a 1.5796 44.81
93a -6.9407 107a 1.7428 5.52
93a -6.9407 108a 1.7871 3.36

79 singlet∆E (eV): 7.59Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0675 94a -3.2904 3.09
74a -11.6186 94a -3.2904 8.03
75a -11.5773 94a -3.2904 3.57
78a -10.6738 95a -2.1450 1.18
83a -9.6639 96a -1.4663 11.36
85a -9.0865 98a -0.8800 2.6
86a -8.9906 99a -0.4591 6.73
87a -8.5225 99a -0.4591 21.27
88a -8.5111 99a -0.4591 23.42
89a -8.3824 99a -0.4591 3.63

80 singlet∆E (eV): 7.61Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0675 94a -3.2904 2.76
72a -11.9647 94a -3.2904 1.16
73a -11.7372 94a -3.2904 29.35
73a -11.7372 95a -2.1450 1.01
75a -11.5773 94a -3.2904 2.39
78a -10.6738 95a -2.1450 2.76
83a -9.6639 96a -1.4663 13.03
84a -9.4037 97a -1.0242 2.21
84a -9.4037 98a -0.8800 2.29
87a -8.5225 99a -0.4591 5.25

81 singlet∆E (eV): 7.63Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.9647 94a -3.2904 4.29
73a -11.7372 94a -3.2904 37.62
73a -11.7372 95a -2.1450 1.43
74a -11.6186 94a -3.2904 2.07
78a -10.6738 95a -2.1450 11.9
84a -9.4037 97a -1.0242 4.9
84a -9.4037 98a -0.8800 6.6
85a -9.0865 99a -0.4591 1.1
86a -8.9906 99a -0.4591 1.47
87a -8.5225 99a -0.4591 2.27

82 singlet∆E (eV): 7.67Osc. strength : 4.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0675 94a -3.2904 4.03
72a -11.9647 94a -3.2904 2.7
73a -11.7372 94a -3.2904 1.76
74a -11.6186 94a -3.2904 3.93
75a -11.5773 94a -3.2904 1.19
78a -10.6738 95a -2.1450 8.52
80a -10.4378 97a -1.0242 2.16
83a -9.6639 96a -1.4663 5.67
84a -9.4037 97a -1.0242 16.78
84a -9.4037 98a -0.8800 23.07

83 singlet∆E (eV): 7.67Osc. strength : 5.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0675 94a -3.2904 1.46
75a -11.5773 94a -3.2904 1.72
78a -10.6738 95a -2.1450 2.65
79a -10.5293 95a -2.1450 1.52
80a -10.4378 97a -1.0242 1.12
84a -9.4037 97a -1.0242 2.13
84a -9.4037 98a -0.8800 4.62
85a -9.0865 97a -1.0242 2.25
85a -9.0865 99a -0.4591 1.85
86a -8.9906 99a -0.4591 14.01

84 singlet∆E (eV): 7.68Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 1.03
71a -12.0675 94a -3.2904 2.61
78a -10.6738 95a -2.1450 1.49
78a -10.6738 96a -1.4663 1.97
79a -10.5293 96a -1.4663 1.2
84a -9.4037 97a -1.0242 3.17
84a -9.4037 98a -0.8800 4.34
85a -9.0865 99a -0.4591 6.06
86a -8.9906 99a -0.4591 22.51
87a -8.5225 99a -0.4591 9.1

85 singlet∆E (eV): 7.70Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5293 97a -1.0242 1.47
80a -10.4378 97a -1.0242 8.87
80a -10.4378 98a -0.8800 2.72
81a -10.4069 97a -1.0242 2.55
84a -9.4037 98a -0.8800 1.45
85a -9.0865 97a -1.0242 4.87
85a -9.0865 98a -0.8800 3.48
85a -9.0865 99a -0.4591 2.2
86a -8.9906 97a -1.0242 1.13
86a -8.9906 98a -0.8800 1.16

86 singlet∆E (eV): 7.71Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 13.55
71a -12.0675 94a -3.2904 24.18
74a -11.6186 94a -3.2904 3.9
76a -11.2378 95a -2.1450 2.52
77a -11.1243 94a -3.2904 1.46
78a -10.6738 95a -2.1450 2.22
78a -10.6738 96a -1.4663 3.81
79a -10.5293 96a -1.4663 1.76
80a -10.4378 97a -1.0242 2.33
83a -9.6639 96a -1.4663 1.02

87 singlet∆E (eV): 7.72Osc. strength : 1.28E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 4.72
71a -12.0675 94a -3.2904 11.14
74a -11.6186 94a -3.2904 2.27
78a -10.6738 95a -2.1450 1.07
80a -10.4378 97a -1.0242 3.71
82a -9.7631 98a -0.8800 1.28
85a -9.0865 98a -0.8800 2.13
86a -8.9906 99a -0.4591 1.81
87a -8.5225 100a 0.5082 7.34
88a -8.5111 99a -0.4591 9.24

88 singlet∆E (eV): 7.75Osc. strength : 3.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0865 99a -0.4591 1.78
86a -8.9906 99a -0.4591 1.72
87a -8.5225 99a -0.4591 1.25
88a -8.5111 99a -0.4591 5.89
91a -8.1154 99a -0.4591 1.98
92a -7.9594 105a 1.3551 1.16
93a -6.9407 104a 1.3093 1.53
93a -6.9407 105a 1.3551 62.36
93a -6.9407 107a 1.7428 7.53

89 singlet∆E (eV): 7.77Osc. strength : 7.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.0865 99a -0.4591 7.79
86a -8.9906 99a -0.4591 4.04
87a -8.5225 99a -0.4591 1.81
88a -8.5111 99a -0.4591 14.1
90a -8.1370 97a -1.0242 2.01
91a -8.1154 97a -1.0242 1.81
91a -8.1154 99a -0.4591 4.02
91a -8.1154 101a 0.8217 1.24
93a -6.9407 105a 1.3551 8.73
93a -6.9407 106a 1.5796 2.13

90 singlet∆E (eV): 7.81Osc. strength : 5.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 15.63
71a -12.0675 94a -3.2904 26.29
72a -11.9647 94a -3.2904 7.04
74a -11.6186 94a -3.2904 1.22
78a -10.6738 95a -2.1450 3.34
78a -10.6738 96a -1.4663 6.4
79a -10.5293 96a -1.4663 2.96
80a -10.4378 96a -1.4663 2.33
80a -10.4378 97a -1.0242 1.02
93a -6.9407 106a 1.5796 1.07

91 singlet∆E (eV): 7.84Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 20.27
78a -10.6738 95a -2.1450 10.36
78a -10.6738 96a -1.4663 16
79a -10.5293 96a -1.4663 10.47
80a -10.4378 96a -1.4663 2.3
80a -10.4378 97a -1.0242 4.97
81a -10.4069 96a -1.4663 3.44
81a -10.4069 97a -1.0242 1.09
87a -8.5225 100a 0.5082 1.01
89a -8.3824 100a 0.5082 1.69

92 singlet∆E (eV): 7.84Osc. strength : 7.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 10.32
71a -12.0675 94a -3.2904 1.51
72a -11.9647 94a -3.2904 1.94
78a -10.6738 96a -1.4663 1.11
79a -10.5293 97a -1.0242 1.8
80a -10.4378 96a -1.4663 2.24
80a -10.4378 97a -1.0242 18.4
80a -10.4378 98a -0.8800 4.54
81a -10.4069 97a -1.0242 9.65
81a -10.4069 98a -0.8800 2.11

93 singlet∆E (eV): 7.88Osc. strength : 5.55E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0675 94a -3.2904 1.31
80a -10.4378 97a -1.0242 1.72
85a -9.0865 97a -1.0242 1.38
85a -9.0865 98a -0.8800 1.52
90a -8.1370 101a 0.8217 3.97
90a -8.1370 102a 0.9464 5.4
90a -8.1370 103a 1.0567 9.69
90a -8.1370 104a 1.3093 1.1
91a -8.1154 99a -0.4591 1.11
91a -8.1154 100a 0.5082 1.29

94 singlet∆E (eV): 7.90Osc. strength : 9.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6639 97a -1.0242 1.18
85a -9.0865 97a -1.0242 1.16
87a -8.5225 101a 0.8217 1.45
88a -8.5111 100a 0.5082 11.11
90a -8.1370 100a 0.5082 2.96
90a -8.1370 101a 0.8217 9.18
91a -8.1154 100a 0.5082 1.02
91a -8.1154 103a 1.0567 1.9
92a -7.9594 100a 0.5082 12.85
92a -7.9594 101a 0.8217 19.51

95 singlet∆E (eV): 7.92Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 2.25
78a -10.6738 95a -2.1450 1.18
78a -10.6738 97a -1.0242 6.13
78a -10.6738 98a -0.8800 1.48
79a -10.5293 96a -1.4663 1.16
79a -10.5293 97a -1.0242 21.94
79a -10.5293 98a -0.8800 4.85
81a -10.4069 95a -2.1450 1.04
81a -10.4069 97a -1.0242 3.13
83a -9.6639 97a -1.0242 11.54

96 singlet∆E (eV): 7.94Osc. strength : 7.18E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.6738 97a -1.0242 3.34
79a -10.5293 97a -1.0242 7.3
79a -10.5293 98a -0.8800 2.54
82a -9.7631 96a -1.4663 1.52
82a -9.7631 97a -1.0242 10.29
82a -9.7631 98a -0.8800 19.49
88a -8.5111 102a 0.9464 1.78
88a -8.5111 103a 1.0567 3.68
88a -8.5111 104a 1.3093 1.15
90a -8.1370 100a 0.5082 3.35

97 singlet∆E (eV): 7.95Osc. strength : 5.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 1.1
78a -10.6738 97a -1.0242 6.38
78a -10.6738 98a -0.8800 2.86
79a -10.5293 96a -1.4663 1.67
79a -10.5293 97a -1.0242 19.13
79a -10.5293 98a -0.8800 3.74
82a -9.7631 97a -1.0242 3.92
82a -9.7631 98a -0.8800 5.49
83a -9.6639 97a -1.0242 7.44
83a -9.6639 98a -0.8800 2.37

98 singlet∆E (eV): 7.98Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6346 94a -3.2904 1.13
69a -12.5146 94a -3.2904 1.67
70a -12.0787 94a -3.2904 3.12
72a -11.9647 94a -3.2904 1.13
74a -11.6186 95a -2.1450 1.27
75a -11.5773 95a -2.1450 3.95
76a -11.2378 95a -2.1450 3.73
76a -11.2378 96a -1.4663 1.2
77a -11.1243 95a -2.1450 7
78a -10.6738 95a -2.1450 1.73

99 singlet∆E (eV): 7.99Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0675 94a -3.2904 1.24
72a -11.9647 94a -3.2904 1.39
74a -11.6186 95a -2.1450 1.47
75a -11.5773 95a -2.1450 2.45
76a -11.2378 95a -2.1450 2.9
78a -10.6738 96a -1.4663 1.18
79a -10.5293 95a -2.1450 1.02
82a -9.7631 97a -1.0242 4.88
82a -9.7631 98a -0.8800 7.95
84a -9.4037 97a -1.0242 1.38

100 singlet∆E (eV): 8.01Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.0787 94a -3.2904 1.74
80a -10.4378 97a -1.0242 2.22
82a -9.7631 97a -1.0242 2.73
82a -9.7631 98a -0.8800 3.66
83a -9.6639 97a -1.0242 2.03
83a -9.6639 98a -0.8800 1.35
84a -9.4037 97a -1.0242 14.89
84a -9.4037 98a -0.8800 12.63
85a -9.0865 99a -0.4591 5.16
89a -8.3824 101a 0.8217 1.83

Final results

Total Energy -1295.00885877 Eh
Final Single Point Energy -1294.88953827
Nuclear Repulsion 2258.36820358 Eh

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