GENERAL INFO

Title: /Testing_functionals_for_UV 1_CAM-B3LYP_Open_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321395
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Single point
Method: DFT ( CAM-B3LYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.382991
C1 H22 1.080824
C1 C2 1.384406
C2 C3 1.386164
C2 H23 1.080842
C3 C4 1.381504
C3 H24 1.080892
C4 C5 1.393502
C4 H25 1.080600
C5 C7 1.464375
C5 C6 1.392515
C6 H26 1.081699
C7 H27 1.084960
C7 C8 1.336227
C8 C11 1.465730
C8 C9 1.483295
C9 O13 1.187244
C9 O10 1.375430
O10 C12 1.381441
C11 C15 1.345609
C11 C12 1.482699
C12 O14 1.189348
C15 C16 1.453138
C15 H28 1.081468
C16 C17 1.400953
C16 C21 1.397822
C17 C18 1.379244
C17 H29 1.081998
C18 C19 1.385042
C18 H30 1.080707
C19 H31 1.081105
C19 C20 1.385523
C20 C21 1.381365
C20 H32 1.080879
C21 H33 1.075933

Total SCF energy

Value Units
Total Energy -918.69665866 Eh
Nuclear Repulsion 1492.29474908 Eh
Electronic Energy -2410.99140775 Eh
One Electron Energy -4209.81435656 Eh
Two Electron Energy 1798.82294881 Eh
Potential Energy -1833.71419073 Eh
Kinetic Energy 915.01753206 Eh
Virial Ratio 2.00402083
Dispersion correction -0.036928117 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.21861 11.94969 -2.26892
y -11.60286 10.02253 -1.58033
z 1.65843 -1.37376 0.28467
μ [Debye] 7.06531

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 -33.761959 0.00 0 0.0000
1 singlet -33.626385 3.69 29755 336.084 5.17E-01 1.32 -1.96 3.29E-01 2.39
2 singlet -33.591929 4.63 37317 267.977 3.41E-03 -5.47E-02 1.24E-01 -1.07E-01 1.73E-01
3 singlet -33.589416 4.70 37869 264.074 3.18E-02 -3.51E-01 3.87E-01 6.03E-02 5.26E-01
4 singlet -33.584291 4.83 38993 256.456 4.02E-02 -1.74E-01 -5.47E-01 -9.78E-02 5.83E-01
5 singlet -33.582032 4.90 39489 253.237 2.93E-02 -2.92E-01 -3.99E-01 9.87E-03 4.95E-01
6 singlet -33.579818 4.96 39975 250.159 4.63E-01 1.49 1.24 -2.04E-01 1.95
7 singlet -33.577496 5.02 40485 247.010 1.94E-01 -4.54E-01 -1.17 4.29E-02 1.25
8 singlet -33.553799 5.66 45686 218.889 9.25E-02 6.57E-01 -4.26E-01 -2.30E-01 8.16E-01
9 singlet -33.549002 5.79 46738 213.959 2.05E-03 9.09E-02 5.85E-02 5.29E-02 1.20E-01
10 singlet -33.545213 5.90 47570 210.218 2.11E-03 1.64E-02 1.19E-01 3.50E-03 1.20E-01
11 singlet -33.543323 5.95 47985 208.401 7.36E-02 5.15E-01 4.16E-01 -2.57E-01 7.10E-01
12 singlet -33.535932 6.15 49607 201.587 1.95E-02 2.40E-01 2.68E-01 -1.15E-02 3.60E-01
13 singlet -33.534027 6.20 50025 199.902 3.32E-03 8.63E-02 -8.55E-02 -8.44E-02 1.48E-01
14 singlet -33.531428 6.27 50595 197.649 3.10E-02 4.21E-01 -7.51E-02 1.38E-01 4.49E-01
15 singlet -33.529322 6.33 51058 195.859 4.16E-02 -3.08E-01 3.57E-01 2.13E-01 5.18E-01
16 singlet -33.523039 6.50 52437 190.709 5.27E-02 4.22E-01 -3.52E-01 -1.69E-01 5.75E-01
17 singlet -33.521590 6.54 52755 189.559 1.00E-02 1.09E-01 2.25E-01 4.78E-03 2.50E-01
18 singlet -33.520633 6.57 52965 188.807 6.15E-03 5.27E-02 -1.56E-01 -1.05E-01 1.95E-01
19 singlet -33.517687 6.65 53611 186.530 8.30E-02 -5.27E-01 -4.62E-01 1.31E-01 7.14E-01
20 singlet -33.509918 6.86 55316 180.781 9.18E-02 -2.36E-01 -6.29E-01 -3.08E-01 7.39E-01
21 singlet -33.507617 6.92 55821 179.145 2.62E-01 -9.63E-01 -7.86E-01 5.22E-02 1.24
22 singlet -33.503493 7.03 56726 176.287 8.92E-02 1.42E-01 6.89E-01 -1.51E-01 7.19E-01
23 singlet -33.503260 7.04 56778 176.128 1.11E-02 2.93E-02 -2.33E-01 9.64E-02 2.54E-01
24 singlet -33.501372 7.09 57192 174.852 1.65E-01 7.60E-01 -6.07E-01 5.33E-02 9.75E-01
25 singlet -33.500589 7.11 57364 174.328 6.18E-02 4.23E-01 3.92E-01 -1.48E-01 5.95E-01
26 singlet -33.498536 7.17 57814 172.969 1.04E-01 -1.11E-01 -7.61E-01 -2.03E-02 7.69E-01
27 singlet -33.496800 7.22 58195 171.837 9.69E-02 -7.34E-02 -7.36E-01 3.66E-02 7.40E-01
28 singlet -33.493061 7.32 59016 169.447 1.71E-02 3.00E-01 7.10E-02 -2.07E-02 3.09E-01
29 singlet -33.487157 7.48 60312 165.807 4.46E-02 -4.68E-01 1.30E-01 8.57E-02 4.93E-01
30 singlet -33.486315 7.50 60497 165.300 1.68E-01 -8.47E-01 4.31E-01 1.22E-01 9.58E-01
31 singlet -33.483872 7.57 61033 163.848 4.07E-01 -7.93E-01 1.25 7.08E-02 1.48
32 singlet -33.480898 7.65 61685 162.114 7.76E-02 -2.09E-01 5.76E-01 1.96E-01 6.43E-01
33 singlet -33.479090 7.70 62082 161.078 3.98E-02 2.67E-01 -2.24E-01 -2.99E-01 4.59E-01
34 singlet -33.477529 7.74 62425 160.194 1.09E-01 3.90E-01 -1.14E-02 -6.53E-01 7.61E-01
35 singlet -33.476212 7.78 62714 159.456 1.23E-01 -3.93E-02 2.69E-01 7.57E-01 8.04E-01
36 singlet -33.475331 7.80 62907 158.966 1.50E-01 7.61E-01 -2.99E-01 -3.40E-01 8.86E-01
37 singlet -33.472639 7.87 63498 157.487 5.11E-02 -2.93E-01 -4.13E-01 9.27E-02 5.14E-01
38 singlet -33.472579 7.87 63511 157.454 5.37E-03 1.11E-01 -9.27E-02 -8.30E-02 1.66E-01
39 singlet -33.469988 7.94 64080 156.057 1.75E-01 8.26E-01 4.59E-01 -8.16E-02 9.49E-01
40 singlet -33.469477 7.96 64192 155.784 3.37E-01 -1.29 -2.42E-01 -9.32E-03 1.31
41 singlet -33.469068 7.97 64282 155.566 4.13E-02 -3.10E-01 -2.59E-01 -2.20E-01 4.60E-01
42 singlet -33.468289 7.99 64453 155.154 1.02E-01 6.34E-03 7.11E-01 1.29E-01 7.22E-01
43 singlet -33.467328 8.02 64664 154.648 4.76E-02 -2.03E-01 -4.32E-01 1.19E-01 4.92E-01
44 singlet -33.465987 8.05 64958 153.947 5.99E-02 4.79E-01 9.47E-02 -2.54E-01 5.51E-01
45 singlet -33.465467 8.07 65072 153.677 1.02E-02 -1.74E-01 -9.29E-02 1.12E-01 2.27E-01
46 singlet -33.465252 8.07 65119 153.566 1.46E-01 -7.68E-01 -3.02E-01 2.44E-01 8.61E-01
47 singlet -33.463972 8.11 65400 152.906 6.68E-02 4.29E-01 -2.84E-01 -2.66E-01 5.80E-01
48 singlet -33.462887 8.14 65638 152.352 6.64E-03 -1.46E-01 -2.47E-02 1.06E-01 1.82E-01
49 singlet -33.462264 8.16 65775 152.034 3.81E-02 -2.94E-01 -3.22E-01 -1.08E-02 4.37E-01
50 singlet -33.460111 8.21 66248 150.950 3.65E-02 -1.35E-01 3.70E-01 1.61E-01 4.26E-01
51 singlet -33.459072 8.24 66476 150.432 5.14E-02 2.33E-01 4.47E-01 -1.43E-02 5.04E-01
52 singlet -33.458269 8.26 66652 150.034 1.73E-01 -1.94E-01 8.95E-01 1.20E-01 9.24E-01
53 singlet -33.456462 8.31 67048 149.147 6.91E-02 3.51E-01 -4.05E-01 -2.26E-01 5.82E-01
54 singlet -33.455271 8.35 67310 148.568 1.17E-02 -1.50E-01 1.76E-01 -5.97E-02 2.39E-01
55 singlet -33.454161 8.38 67554 148.032 1.09E-02 2.03E-01 9.56E-02 -4.94E-02 2.30E-01
56 singlet -33.452416 8.42 67936 147.198 3.49E-02 -2.73E-01 -6.42E-02 3.00E-01 4.11E-01
57 singlet -33.452029 8.43 68021 147.014 8.03E-02 -3.93E-01 3.22E-01 3.61E-01 6.23E-01
58 singlet -33.450810 8.47 68289 146.438 5.04E-02 -4.66E-01 -1.51E-01 5.25E-02 4.92E-01
59 singlet -33.449928 8.49 68483 146.024 4.64E-02 2.76E-01 3.52E-01 -1.50E-01 4.72E-01
60 singlet -33.449051 8.51 68675 145.615 2.46E-02 3.27E-01 -8.16E-02 -6.61E-02 3.43E-01
61 singlet -33.447854 8.55 68938 145.060 6.93E-02 -3.73E-01 -4.01E-01 -1.75E-01 5.75E-01
62 singlet -33.446755 8.58 69179 144.554 4.71E-03 8.77E-03 -8.68E-02 -1.21E-01 1.49E-01
63 singlet -33.445929 8.60 69360 144.176 1.18E-02 5.85E-02 9.91E-02 2.06E-01 2.36E-01
64 singlet -33.445543 8.61 69445 144.000 2.60E-02 1.23E-01 1.98E-01 -2.61E-01 3.51E-01
65 singlet -33.444665 8.63 69638 143.602 7.56E-02 -5.75E-01 -5.06E-02 1.54E-01 5.98E-01
66 singlet -33.443790 8.66 69830 143.207 3.15E-02 -3.71E-01 -1.02E-01 -9.31E-03 3.85E-01
67 singlet -33.442914 8.68 70022 142.814 2.76E-02 1.58E-01 -1.90E-01 -2.61E-01 3.60E-01
68 singlet -33.441760 8.71 70275 142.299 3.47E-03 5.21E-03 -5.09E-02 1.16E-01 1.27E-01
69 singlet -33.441219 8.73 70394 142.059 6.14E-03 -5.41E-02 1.54E-01 4.24E-02 1.69E-01
70 singlet -33.439875 8.76 70689 141.466 1.18E-02 -9.60E-02 1.26E-01 1.73E-01 2.35E-01
71 singlet -33.438314 8.81 71032 140.784 2.26E-03 7.58E-02 -1.50E-02 -6.73E-02 1.02E-01
72 singlet -33.437483 8.83 71214 140.423 1.15E-02 1.98E-01 -1.13E-01 3.31E-02 2.30E-01
73 singlet -33.436344 8.86 71464 139.932 8.69E-03 -1.70E-01 -5.79E-02 8.69E-02 2.00E-01
74 singlet -33.435377 8.89 71676 139.518 6.49E-04 4.80E-02 2.02E-02 1.64E-02 5.45E-02
75 singlet -33.434978 8.90 71764 139.348 1.14E-02 1.95E-02 1.04E-02 -2.28E-01 2.29E-01
76 singlet -33.433891 8.93 72002 138.886 2.02E-03 -1.24E-02 -8.30E-02 4.70E-02 9.62E-02
77 singlet -33.433478 8.94 72093 138.711 8.28E-03 -5.82E-02 -1.78E-01 -5.10E-02 1.94E-01
78 singlet -33.432394 8.97 72331 138.255 5.11E-03 1.27E-01 -5.12E-02 -6.58E-02 1.52E-01
79 singlet -33.430776 9.01 72686 137.580 2.61E-03 -5.38E-02 1.19E-02 9.39E-02 1.08E-01
80 singlet -33.430617 9.02 72721 137.514 2.76E-02 -2.48E-01 2.49E-01 -3.15E-02 3.53E-01
81 singlet -33.429877 9.04 72883 137.207 8.63E-03 6.76E-02 -1.27E-01 -1.35E-01 1.97E-01
82 singlet -33.428911 9.06 73095 136.809 8.37E-03 1.64E-01 -5.84E-02 -8.42E-02 1.94E-01
83 singlet -33.427645 9.10 73373 136.291 1.86E-02 -2.31E-01 1.63E-01 -5.85E-02 2.89E-01
84 singlet -33.425054 9.17 73942 135.243 9.92E-03 -1.61E-01 -1.32E-01 -2.31E-02 2.10E-01
85 singlet -33.424757 9.18 74007 135.124 8.66E-03 -8.77E-02 1.75E-01 1.02E-02 1.96E-01
86 singlet -33.424172 9.19 74135 134.890 1.34E-03 6.99E-04 2.78E-02 7.20E-02 7.72E-02
87 singlet -33.423730 9.20 74232 134.713 9.27E-03 6.63E-02 -1.09E-01 -1.57E-01 2.02E-01
88 singlet -33.421896 9.25 74635 133.987 2.51E-03 -3.38E-02 3.24E-02 9.43E-02 1.05E-01
89 singlet -33.421286 9.27 74769 133.747 3.30E-03 -1.13E-01 2.50E-02 3.20E-02 1.20E-01
90 singlet -33.419322 9.32 75200 132.981 9.73E-03 -2.01E-01 2.54E-02 3.52E-02 2.06E-01
91 singlet -33.418140 9.36 75459 132.523 2.75E-03 -1.08E-01 -1.42E-02 4.64E-03 1.09E-01
92 singlet -33.417816 9.36 75530 132.399 8.76E-04 1.09E-02 3.53E-02 -4.95E-02 6.18E-02
93 singlet -33.417293 9.38 75645 132.198 7.00E-03 1.70E-01 -2.54E-02 -2.83E-02 1.74E-01
94 singlet -33.414228 9.46 76318 131.033 1.75E-02 2.71E-01 1.88E-02 -4.44E-02 2.75E-01
95 singlet -33.413982 9.47 76372 130.940 6.85E-02 5.32E-01 -2.47E-02 -1.06E-01 5.43E-01
96 singlet -33.413690 9.48 76436 130.830 2.72E-03 9.42E-02 -5.00E-03 -5.29E-02 1.08E-01
97 singlet -33.413456 9.48 76487 130.742 1.81E-03 -2.96E-02 7.26E-02 -4.04E-02 8.83E-02
98 singlet -33.412464 9.51 76705 130.371 4.11E-02 4.09E-01 9.23E-02 2.44E-02 4.20E-01
99 singlet -33.412205 9.52 76762 130.274 9.64E-03 1.44E-01 -9.43E-02 -1.07E-01 2.03E-01
100 singlet -33.411594 9.53 76896 130.047 7.80E-03 -7.06E-02 -1.65E-01 -3.45E-02 1.82E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.69Osc. strength : 5.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -9.0265 73a -0.6783 1.18
71a -7.7977 72a -1.8426 94.17

2 singlet∆E (eV): 4.63Osc. strength : 3.41E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.2636 72a -1.8426 1.07
65a -10.2636 73a -0.6783 1.36
66a -10.1091 73a -0.6783 1.09
67a -9.6759 72a -1.8426 9.56
69a -9.0265 72a -1.8426 4.36
69a -9.0265 75a 0.5219 2.35
70a -8.9472 72a -1.8426 55.63
70a -8.9472 73a -0.6783 5.23
71a -7.7977 73a -0.6783 6.14
71a -7.7977 75a 0.5219 6.27

3 singlet∆E (eV): 4.70Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.2636 72a -1.8426 2.73
65a -10.2636 73a -0.6783 4.22
66a -10.1091 72a -1.8426 1.76
66a -10.1091 73a -0.6783 2.91
67a -9.6759 72a -1.8426 32.6
67a -9.6759 73a -0.6783 1.68
67a -9.6759 77a 1.1614 1.93
69a -9.0265 72a -1.8426 15.04
69a -9.0265 75a 0.5219 1.05
70a -8.9472 72a -1.8426 19.75

4 singlet∆E (eV): 4.83Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.2636 72a -1.8426 2.21
67a -9.6759 73a -0.6783 2.56
68a -9.1429 72a -1.8426 56.95
68a -9.1429 73a -0.6783 6.69
68a -9.1429 76a 0.7770 2.03
69a -9.0265 74a 0.2908 6
71a -7.7977 73a -0.6783 10.81
71a -7.7977 74a 0.2908 8.62

5 singlet∆E (eV): 4.90Osc. strength : 2.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.2636 72a -1.8426 22.97
65a -10.2636 73a -0.6783 1.54
65a -10.2636 77a 1.1614 1.38
65a -10.2636 83a 3.0632 1.21
66a -10.1091 72a -1.8426 4.21
67a -9.6759 73a -0.6783 36.22
67a -9.6759 76a 0.7770 5.53
68a -9.1429 72a -1.8426 3.97
69a -9.0265 72a -1.8426 11.29
69a -9.0265 73a -0.6783 3.7

6 singlet∆E (eV): 4.96Osc. strength : 4.63E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -9.6759 72a -1.8426 4.98
68a -9.1429 72a -1.8426 7.16
68a -9.1429 73a -0.6783 1.05
69a -9.0265 72a -1.8426 4.96
71a -7.7977 73a -0.6783 70.08
71a -7.7977 74a 0.2908 1.79
71a -7.7977 75a 0.5219 1.07

7 singlet∆E (eV): 5.02Osc. strength : 1.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.2636 72a -1.8426 2.36
65a -10.2636 73a -0.6783 6.29
67a -9.6759 72a -1.8426 25.51
67a -9.6759 73a -0.6783 1.34
69a -9.0265 72a -1.8426 54.33

8 singlet∆E (eV): 5.66Osc. strength : 9.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -10.1091 72a -1.8426 1.1
67a -9.6759 73a -0.6783 1.2
68a -9.1429 72a -1.8426 24.65
68a -9.1429 73a -0.6783 5.59
68a -9.1429 76a 0.7770 6.73
68a -9.1429 77a 1.1614 1.59
69a -9.0265 74a 0.2908 6.6
71a -7.7977 74a 0.2908 46.9

9 singlet∆E (eV): 5.79Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5139 72a -1.8426 1.39
65a -10.2636 72a -1.8426 53.86
67a -9.6759 73a -0.6783 17.66
67a -9.6759 76a 0.7770 2.35
69a -9.0265 73a -0.6783 10.86
71a -7.7977 76a 0.7770 1.14

10 singlet∆E (eV): 5.90Osc. strength : 2.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.2636 73a -0.6783 4.99
66a -10.1091 72a -1.8426 52.94
67a -9.6759 72a -1.8426 4.8
67a -9.6759 73a -0.6783 6.18
67a -9.6759 76a 0.7770 1.27
69a -9.0265 73a -0.6783 7.39
70a -8.9472 75a 0.5219 2.53
71a -7.7977 76a 0.7770 4.98
71a -7.7977 77a 1.1614 1.83

11 singlet∆E (eV): 5.95Osc. strength : 7.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -10.1091 72a -1.8426 1.34
69a -9.0265 75a 0.5219 4.81
70a -8.9472 72a -1.8426 17.99
70a -8.9472 73a -0.6783 4.97
70a -8.9472 76a 0.7770 1.81
70a -8.9472 77a 1.1614 9.71
71a -7.7977 75a 0.5219 51.75

12 singlet∆E (eV): 6.15Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -11.5769 73a -0.6783 1.12
65a -10.2636 73a -0.6783 13.3
65a -10.2636 76a 0.7770 1.69
66a -10.1091 73a -0.6783 3.55
67a -9.6759 72a -1.8426 6.07
67a -9.6759 73a -0.6783 3.75
68a -9.1429 74a 0.2908 8.75
69a -9.0265 73a -0.6783 24.48
70a -8.9472 73a -0.6783 1.78
71a -7.7977 76a 0.7770 23.01

13 singlet∆E (eV): 6.20Osc. strength : 3.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3874 73a -0.6783 1.03
65a -10.2636 73a -0.6783 33.73
65a -10.2636 76a 0.7770 4.56
66a -10.1091 72a -1.8426 9.64
66a -10.1091 73a -0.6783 3.75
67a -9.6759 72a -1.8426 9.68
67a -9.6759 83a 3.0632 1.39
68a -9.1429 73a -0.6783 1.38
68a -9.1429 74a 0.2908 1.75
69a -9.0265 73a -0.6783 10.83

14 singlet∆E (eV): 6.27Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3874 72a -1.8426 4.62
65a -10.2636 72a -1.8426 2.98
66a -10.1091 72a -1.8426 12.05
67a -9.6759 73a -0.6783 2.6
68a -9.1429 73a -0.6783 1.56
68a -9.1429 74a 0.2908 3.23
69a -9.0265 73a -0.6783 23.35
71a -7.7977 74a 0.2908 1.72
71a -7.7977 76a 0.7770 34.88

15 singlet∆E (eV): 6.33Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -10.1091 72a -1.8426 2.13
66a -10.1091 74a 0.2908 4.21
68a -9.1429 72a -1.8426 2.37
68a -9.1429 73a -0.6783 27.9
68a -9.1429 76a 0.7770 3.68
69a -9.0265 73a -0.6783 2.95
69a -9.0265 74a 0.2908 9.29
70a -8.9472 75a 0.5219 2.74
71a -7.7977 74a 0.2908 23.92
71a -7.7977 77a 1.1614 13.63

16 singlet∆E (eV): 6.50Osc. strength : 5.27E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3874 72a -1.8426 4.46
64a -10.8721 72a -1.8426 4.68
66a -10.1091 72a -1.8426 1.33
68a -9.1429 73a -0.6783 5.45
68a -9.1429 74a 0.2908 5.23
69a -9.0265 76a 0.7770 3
70a -8.9472 73a -0.6783 6.47
70a -8.9472 75a 0.5219 13.15
71a -7.7977 74a 0.2908 4.46
71a -7.7977 75a 0.5219 1.75

17 singlet∆E (eV): 6.54Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3874 72a -1.8426 65.66
63a -11.3874 73a -0.6783 7.76
63a -11.3874 77a 1.1614 1.62
65a -10.2636 72a -1.8426 1.23
66a -10.1091 72a -1.8426 1.11
69a -9.0265 73a -0.6783 2.05
70a -8.9472 73a -0.6783 2.17
70a -8.9472 75a 0.5219 1.22
71a -7.7977 77a 1.1614 3.27

18 singlet∆E (eV): 6.57Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3874 72a -1.8426 1.86
64a -10.8721 72a -1.8426 42.66
70a -8.9472 72a -1.8426 1.3
70a -8.9472 73a -0.6783 40.33
71a -7.7977 75a 0.5219 6.14
71a -7.7977 77a 1.1614 1.12

19 singlet∆E (eV): 6.65Osc. strength : 8.30E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -10.8721 72a -1.8426 43.03
68a -9.1429 73a -0.6783 1.19
70a -8.9472 73a -0.6783 31.79
70a -8.9472 75a 0.5219 7.85
71a -7.7977 75a 0.5219 2.99
71a -7.7977 77a 1.1614 5.34

20 singlet∆E (eV): 6.86Osc. strength : 9.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.8352 72a -1.8426 2.11
60a -11.8352 73a -0.6783 1.06
66a -10.1091 73a -0.6783 2.94
66a -10.1091 74a 0.2908 3.7
68a -9.1429 73a -0.6783 35.17
68a -9.1429 74a 0.2908 3.39
68a -9.1429 76a 0.7770 12.91
68a -9.1429 77a 1.1614 1.84
69a -9.0265 74a 0.2908 20.68
69a -9.0265 76a 0.7770 1.18

21 singlet∆E (eV): 6.92Osc. strength : 2.62E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.8775 72a -1.8426 5
61a -11.7282 72a -1.8426 1.42
62a -11.5769 72a -1.8426 4.34
62a -11.5769 73a -0.6783 3.51
64a -10.8721 72a -1.8426 1.96
65a -10.2636 73a -0.6783 2.74
66a -10.1091 73a -0.6783 15.42
66a -10.1091 76a 0.7770 1.31
67a -9.6759 73a -0.6783 1.72
68a -9.1429 73a -0.6783 4.25

22 singlet∆E (eV): 7.03Osc. strength : 8.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.8775 72a -1.8426 46.11
59a -11.8775 73a -0.6783 5.28
59a -11.8775 77a 1.1614 1.4
62a -11.5769 72a -1.8426 15.56
62a -11.5769 73a -0.6783 1.29
67a -9.6759 73a -0.6783 1.45
68a -9.1429 73a -0.6783 2.13
70a -8.9472 75a 0.5219 5.79
71a -7.7977 77a 1.1614 1.68

23 singlet∆E (eV): 7.04Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.2597 72a -1.8426 2.18
59a -11.8775 72a -1.8426 2.25
60a -11.8352 72a -1.8426 18.4
60a -11.8352 73a -0.6783 5.62
61a -11.7282 72a -1.8426 20.45
61a -11.7282 73a -0.6783 5.19
61a -11.7282 76a 0.7770 1.2
62a -11.5769 72a -1.8426 15.53
62a -11.5769 73a -0.6783 1.07
68a -9.1429 73a -0.6783 1.36

24 singlet∆E (eV): 7.09Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.8775 73a -0.6783 1.23
60a -11.8352 72a -1.8426 29.4
60a -11.8352 73a -0.6783 3.93
61a -11.7282 72a -1.8426 4.04
61a -11.7282 73a -0.6783 1.11
66a -10.1091 73a -0.6783 2.03
68a -9.1429 74a 0.2908 7.7
68a -9.1429 76a 0.7770 1.53
69a -9.0265 76a 0.7770 1.93
70a -8.9472 75a 0.5219 8.18

25 singlet∆E (eV): 7.11Osc. strength : 6.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -11.5769 75a 0.5219 1.3
66a -10.1091 75a 0.5219 9.07
69a -9.0265 75a 0.5219 19.26
70a -8.9472 73a -0.6783 2.83
70a -8.9472 74a 0.2908 3.33
70a -8.9472 76a 0.7770 7.62
70a -8.9472 77a 1.1614 26.39
71a -7.7977 75a 0.5219 20.01

26 singlet∆E (eV): 7.17Osc. strength : 1.04E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.8775 72a -1.8426 10.07
60a -11.8352 72a -1.8426 4.08
60a -11.8352 73a -0.6783 2.72
61a -11.7282 72a -1.8426 29.31
61a -11.7282 73a -0.6783 4.54
61a -11.7282 76a 0.7770 2.21
62a -11.5769 72a -1.8426 2.4
66a -10.1091 73a -0.6783 1.47
70a -8.9472 75a 0.5219 7.12
71a -7.7977 77a 1.1614 2.2

27 singlet∆E (eV): 7.22Osc. strength : 9.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.8775 72a -1.8426 6.36
59a -11.8775 73a -0.6783 1.06
60a -11.8352 72a -1.8426 3.73
61a -11.7282 72a -1.8426 2.74
62a -11.5769 72a -1.8426 8.39
62a -11.5769 73a -0.6783 2.18
69a -9.0265 76a 0.7770 2.79
70a -8.9472 75a 0.5219 4.15
71a -7.7977 77a 1.1614 5.42
71a -7.7977 78a 1.9473 39.79

28 singlet∆E (eV): 7.32Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5139 73a -0.6783 1.55
59a -11.8775 72a -1.8426 2.54
60a -11.8352 72a -1.8426 4.86
61a -11.7282 72a -1.8426 5.88
61a -11.7282 73a -0.6783 2.59
62a -11.5769 72a -1.8426 10.42
64a -10.8721 73a -0.6783 1.28
65a -10.2636 73a -0.6783 5.84
66a -10.1091 73a -0.6783 33.55
66a -10.1091 76a 0.7770 1.51

29 singlet∆E (eV): 7.48Osc. strength : 4.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.8352 72a -1.8426 1.21
61a -11.7282 72a -1.8426 2.68
62a -11.5769 72a -1.8426 6.59
62a -11.5769 73a -0.6783 2.97
64a -10.8721 73a -0.6783 18.82
64a -10.8721 76a 0.7770 1.29
65a -10.2636 73a -0.6783 1.58
66a -10.1091 73a -0.6783 9.03
66a -10.1091 76a 0.7770 1.07
67a -9.6759 73a -0.6783 1.15

30 singlet∆E (eV): 7.50Osc. strength : 1.68E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -11.5769 72a -1.8426 4.96
64a -10.8721 73a -0.6783 4.57
68a -9.1429 76a 0.7770 2.35
69a -9.0265 74a 0.2908 2.35
69a -9.0265 78a 1.9473 2.29
70a -8.9472 75a 0.5219 5.75
71a -7.7977 77a 1.1614 2.7
71a -7.7977 78a 1.9473 2.62
71a -7.7977 79a 2.1503 40.48
71a -7.7977 80a 2.5982 5.45

31 singlet∆E (eV): 7.57Osc. strength : 4.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.8352 72a -1.8426 3.41
61a -11.7282 72a -1.8426 2.14
62a -11.5769 72a -1.8426 12.81
62a -11.5769 73a -0.6783 5.25
64a -10.8721 73a -0.6783 34.17
64a -10.8721 76a 0.7770 2.73
66a -10.1091 76a 0.7770 1.83
69a -9.0265 75a 0.5219 2.77
69a -9.0265 76a 0.7770 1.02
69a -9.0265 77a 1.1614 3.07

32 singlet∆E (eV): 7.65Osc. strength : 7.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 72a -1.8426 1.89
55a -13.2597 72a -1.8426 10.67
56a -12.8862 72a -1.8426 4.72
56a -12.8862 73a -0.6783 5.34
58a -12.5139 72a -1.8426 21.36
58a -12.5139 73a -0.6783 2.43
59a -11.8775 72a -1.8426 2.74
60a -11.8352 72a -1.8426 1.06
60a -11.8352 73a -0.6783 2.57
63a -11.3874 77a 1.1614 2.68

33 singlet∆E (eV): 7.70Osc. strength : 3.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5139 72a -1.8426 2.76
59a -11.8775 75a 0.5219 4.56
60a -11.8352 75a 0.5219 1.08
63a -11.3874 75a 0.5219 23.47
65a -10.2636 75a 0.5219 12.93
66a -10.1091 75a 0.5219 4.89
67a -9.6759 75a 0.5219 25.3
67a -9.6759 76a 0.7770 1.74
67a -9.6759 77a 1.1614 1.91
69a -9.0265 75a 0.5219 2.49

34 singlet∆E (eV): 7.74Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3874 75a 0.5219 1.99
67a -9.6759 75a 0.5219 1.11
67a -9.6759 77a 1.1614 1.35
68a -9.1429 74a 0.2908 2.07
68a -9.1429 75a 0.5219 3.11
68a -9.1429 76a 0.7770 6.82
69a -9.0265 74a 0.2908 9.87
69a -9.0265 75a 0.5219 7.05
69a -9.0265 76a 0.7770 1.93
70a -8.9472 74a 0.2908 48.41

35 singlet∆E (eV): 7.78Osc. strength : 1.23E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -9.1429 75a 0.5219 3.76
68a -9.1429 76a 0.7770 13.78
69a -9.0265 74a 0.2908 13.79
69a -9.0265 76a 0.7770 5.2
70a -8.9472 74a 0.2908 38.96
70a -8.9472 76a 0.7770 4.52
70a -8.9472 77a 1.1614 3.21
71a -7.7977 83a 3.0632 1.36

36 singlet∆E (eV): 7.80Osc. strength : 1.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5139 72a -1.8426 8.73
61a -11.7282 72a -1.8426 1.25
62a -11.5769 72a -1.8426 1.65
62a -11.5769 73a -0.6783 1.58
63a -11.3874 75a 0.5219 1.53
64a -10.8721 73a -0.6783 1.35
67a -9.6759 75a 0.5219 1.15
67a -9.6759 76a 0.7770 2.4
68a -9.1429 74a 0.2908 8.49
68a -9.1429 75a 0.5219 1.33

37 singlet∆E (eV): 7.87Osc. strength : 5.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 72a -1.8426 1.03
56a -12.8862 72a -1.8426 1.67
58a -12.5139 72a -1.8426 11.97
60a -11.8352 76a 0.7770 1.4
62a -11.5769 73a -0.6783 1.55
63a -11.3874 75a 0.5219 3.73
67a -9.6759 74a 0.2908 1.27
67a -9.6759 75a 0.5219 1.41
67a -9.6759 77a 1.1614 4.15
68a -9.1429 74a 0.2908 2.9

38 singlet∆E (eV): 7.87Osc. strength : 5.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5139 72a -1.8426 8
62a -11.5769 73a -0.6783 2.74
63a -11.3874 75a 0.5219 1.88
66a -10.1091 78a 1.9473 1.77
67a -9.6759 74a 0.2908 1.02
67a -9.6759 77a 1.1614 4.29
69a -9.0265 78a 1.9473 6.66
69a -9.0265 79a 2.1503 2.51
69a -9.0265 80a 2.5982 1.45
71a -7.7977 78a 1.9473 4.65

39 singlet∆E (eV): 7.94Osc. strength : 1.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.7282 74a 0.2908 1.02
62a -11.5769 73a -0.6783 4.51
63a -11.3874 75a 0.5219 2.62
67a -9.6759 76a 0.7770 1.5
68a -9.1429 76a 0.7770 1.45
69a -9.0265 75a 0.5219 10.95
69a -9.0265 76a 0.7770 3.74
69a -9.0265 78a 1.9473 3.49
69a -9.0265 79a 2.1503 4.39
70a -8.9472 76a 0.7770 4.84

40 singlet∆E (eV): 7.96Osc. strength : 3.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5139 72a -1.8426 1.04
59a -11.8775 75a 0.5219 1.06
61a -11.7282 74a 0.2908 2.13
63a -11.3874 75a 0.5219 3.32
64a -10.8721 73a -0.6783 1.54
66a -10.1091 74a 0.2908 2.76
67a -9.6759 74a 0.2908 2.01
68a -9.1429 74a 0.2908 3.8
68a -9.1429 75a 0.5219 5.45
68a -9.1429 76a 0.7770 2.13

41 singlet∆E (eV): 7.97Osc. strength : 4.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.8352 74a 0.2908 2.26
61a -11.7282 73a -0.6783 1.78
61a -11.7282 74a 0.2908 42.16
62a -11.5769 74a 0.2908 6.66
65a -10.2636 74a 0.2908 1.91
66a -10.1091 74a 0.2908 12.14
67a -9.6759 74a 0.2908 6.27
69a -9.0265 74a 0.2908 2.29
69a -9.0265 76a 0.7770 1.76
71a -7.7977 74a 0.2908 1.15

42 singlet∆E (eV): 7.99Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.5139 72a -1.8426 2.06
62a -11.5769 73a -0.6783 6.9
64a -10.8721 73a -0.6783 9.92
66a -10.1091 73a -0.6783 1.77
67a -9.6759 73a -0.6783 1.36
67a -9.6759 76a 0.7770 1.85
67a -9.6759 83a 3.0632 1
68a -9.1429 74a 0.2908 1.6
68a -9.1429 75a 0.5219 2.57
68a -9.1429 78a 1.9473 11.61

43 singlet∆E (eV): 8.02Osc. strength : 4.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.2597 72a -1.8426 2.24
59a -11.8775 75a 0.5219 1.09
61a -11.7282 73a -0.6783 1.9
61a -11.7282 74a 0.2908 4.41
62a -11.5769 73a -0.6783 6.39
63a -11.3874 75a 0.5219 1.44
64a -10.8721 73a -0.6783 4.42
67a -9.6759 73a -0.6783 1.86
67a -9.6759 76a 0.7770 2.64
68a -9.1429 75a 0.5219 8.1

44 singlet∆E (eV): 8.05Osc. strength : 5.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4381 72a -1.8426 1.06
55a -13.2597 72a -1.8426 8.36
56a -12.8862 72a -1.8426 3.24
60a -11.8352 74a 0.2908 1.57
67a -9.6759 74a 0.2908 1.3
68a -9.1429 75a 0.5219 8.36
68a -9.1429 78a 1.9473 8.57
68a -9.1429 79a 2.1503 2.42
69a -9.0265 75a 0.5219 4.83
69a -9.0265 77a 1.1614 2.42

45 singlet∆E (eV): 8.07Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.2597 72a -1.8426 3.35
59a -11.8775 75a 0.5219 3.49
63a -11.3874 75a 0.5219 7.59
65a -10.2636 75a 0.5219 1.66
67a -9.6759 75a 0.5219 1.38
67a -9.6759 76a 0.7770 1.57
68a -9.1429 75a 0.5219 15.14
69a -9.0265 79a 2.1503 4.31
70a -8.9472 76a 0.7770 2.47
70a -8.9472 78a 1.9473 8.21

46 singlet∆E (eV): 8.07Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4381 72a -1.8426 1.81
55a -13.2597 72a -1.8426 12.72
56a -12.8862 72a -1.8426 2.86
57a -12.8167 72a -1.8426 1.52
59a -11.8775 74a 0.2908 1.15
60a -11.8352 73a -0.6783 1.82
60a -11.8352 74a 0.2908 14.11
62a -11.5769 74a 0.2908 1.6
63a -11.3874 73a -0.6783 1.06
65a -10.2636 73a -0.6783 1.47

47 singlet∆E (eV): 8.11Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.2597 72a -1.8426 9.42
58a -12.5139 74a 0.2908 1.11
59a -11.8775 74a 0.2908 1.18
59a -11.8775 75a 0.5219 4.02
60a -11.8352 74a 0.2908 19.16
62a -11.5769 73a -0.6783 1.29
62a -11.5769 74a 0.2908 3.23
63a -11.3874 75a 0.5219 2.06
64a -10.8721 73a -0.6783 1.75
65a -10.2636 74a 0.2908 6.53

48 singlet∆E (eV): 8.14Osc. strength : 6.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.2597 72a -1.8426 2.24
56a -12.8862 72a -1.8426 1.29
59a -11.8775 74a 0.2908 1.25
59a -11.8775 75a 0.5219 2.05
60a -11.8352 74a 0.2908 9.01
61a -11.7282 74a 0.2908 1.99
62a -11.5769 74a 0.2908 1.76
63a -11.3874 75a 0.5219 4.61
65a -10.2636 74a 0.2908 1.84
65a -10.2636 75a 0.5219 1.43

49 singlet∆E (eV): 8.15Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.2597 72a -1.8426 1.5
56a -12.8862 73a -0.6783 6.61
58a -12.5139 73a -0.6783 2.07
60a -11.8352 72a -1.8426 2.35
60a -11.8352 74a 0.2908 6.6
60a -11.8352 76a 0.7770 2.03
62a -11.5769 73a -0.6783 3.66
63a -11.3874 73a -0.6783 3.53
63a -11.3874 75a 0.5219 1.47
64a -10.8721 73a -0.6783 1.2

50 singlet∆E (eV): 8.21Osc. strength : 3.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 72a -1.8426 3.98
56a -12.8862 72a -1.8426 8.71
56a -12.8862 73a -0.6783 2
59a -11.8775 75a 0.5219 5.41
60a -11.8352 76a 0.7770 2.49
63a -11.3874 75a 0.5219 11.93
65a -10.2636 75a 0.5219 3.29
66a -10.1091 75a 0.5219 1.29
67a -9.6759 75a 0.5219 2.34
68a -9.1429 75a 0.5219 23.35

51 singlet∆E (eV): 8.24Osc. strength : 5.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 72a -1.8426 3.3
56a -12.8862 72a -1.8426 12.18
56a -12.8862 73a -0.6783 1.98
59a -11.8775 75a 0.5219 3.9
60a -11.8352 73a -0.6783 1.26
60a -11.8352 76a 0.7770 4
62a -11.5769 73a -0.6783 3.5
63a -11.3874 75a 0.5219 7.82
65a -10.2636 75a 0.5219 1.01
65a -10.2636 76a 0.7770 1.78

52 singlet∆E (eV): 8.26Osc. strength : 1.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 72a -1.8426 3.98
55a -13.2597 72a -1.8426 2.19
56a -12.8862 72a -1.8426 11.35
58a -12.5139 72a -1.8426 2.33
60a -11.8352 73a -0.6783 1.92
60a -11.8352 74a 0.2908 1.11
61a -11.7282 73a -0.6783 2.14
61a -11.7282 74a 0.2908 3.64
63a -11.3874 73a -0.6783 1.46
65a -10.2636 76a 0.7770 3.29

53 singlet∆E (eV): 8.31Osc. strength : 6.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.8775 75a 0.5219 3.58
61a -11.7282 74a 0.2908 1.87
63a -11.3874 75a 0.5219 1.15
66a -10.1091 74a 0.2908 2.9
66a -10.1091 75a 0.5219 1.16
67a -9.6759 74a 0.2908 1.92
68a -9.1429 76a 0.7770 1.28
69a -9.0265 75a 0.5219 2.84
69a -9.0265 77a 1.1614 2.2
70a -8.9472 76a 0.7770 49.74

54 singlet∆E (eV): 8.35Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 72a -1.8426 1.25
55a -13.2597 72a -1.8426 1.93
56a -12.8862 72a -1.8426 1.64
60a -11.8352 73a -0.6783 1.47
60a -11.8352 76a 0.7770 1.34
61a -11.7282 73a -0.6783 1.07
61a -11.7282 74a 0.2908 10.67
62a -11.5769 73a -0.6783 9.51
66a -10.1091 74a 0.2908 9.98
67a -9.6759 74a 0.2908 8.86

55 singlet∆E (eV): 8.38Osc. strength : 1.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.2597 72a -1.8426 1.63
56a -12.8862 72a -1.8426 2.36
58a -12.5139 73a -0.6783 1.25
60a -11.8352 73a -0.6783 4.32
60a -11.8352 74a 0.2908 4.83
62a -11.5769 73a -0.6783 2.31
63a -11.3874 73a -0.6783 6.78
66a -10.1091 74a 0.2908 2.48
67a -9.6759 73a -0.6783 1.3
67a -9.6759 74a 0.2908 34.17

56 singlet∆E (eV): 8.42Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.8862 72a -1.8426 2.29
58a -12.5139 73a -0.6783 1.77
61a -11.7282 74a 0.2908 5.91
62a -11.5769 73a -0.6783 6.48
63a -11.3874 73a -0.6783 3.85
65a -10.2636 73a -0.6783 1.37
65a -10.2636 74a 0.2908 1.55
65a -10.2636 76a 0.7770 2.3
66a -10.1091 74a 0.2908 14.2
67a -9.6759 77a 1.1614 3.41

57 singlet∆E (eV): 8.43Osc. strength : 8.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 72a -1.8426 1.01
55a -13.2597 72a -1.8426 1.06
56a -12.8862 72a -1.8426 3.19
58a -12.5139 73a -0.6783 1.79
59a -11.8775 75a 0.5219 10.45
61a -11.7282 74a 0.2908 1.82
63a -11.3874 72a -1.8426 1.65
63a -11.3874 73a -0.6783 9.04
65a -10.2636 73a -0.6783 1.16
65a -10.2636 74a 0.2908 2.31

58 singlet∆E (eV): 8.47Osc. strength : 5.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.6950 72a -1.8426 1
53a -13.4962 72a -1.8426 1.89
57a -12.8167 72a -1.8426 12.15
59a -11.8775 75a 0.5219 14.82
60a -11.8352 74a 0.2908 1.55
62a -11.5769 75a 0.5219 1.51
63a -11.3874 73a -0.6783 1.14
65a -10.2636 76a 0.7770 2.7
66a -10.1091 74a 0.2908 2.72
66a -10.1091 75a 0.5219 8.8

59 singlet∆E (eV): 8.49Osc. strength : 4.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.8862 73a -0.6783 1.11
57a -12.8167 72a -1.8426 40.3
57a -12.8167 73a -0.6783 2.59
59a -11.8775 75a 0.5219 4.9
61a -11.7282 72a -1.8426 3.36
61a -11.7282 73a -0.6783 5.35
61a -11.7282 74a 0.2908 1.14
61a -11.7282 76a 0.7770 2.97
62a -11.5769 76a 0.7770 1.31
66a -10.1091 76a 0.7770 3.63

60 singlet∆E (eV): 8.51Osc. strength : 2.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.2597 72a -1.8426 2.39
57a -12.8167 72a -1.8426 15.53
57a -12.8167 73a -0.6783 1.1
61a -11.7282 72a -1.8426 4.42
61a -11.7282 73a -0.6783 6.23
61a -11.7282 74a 0.2908 1.52
61a -11.7282 76a 0.7770 3.91
62a -11.5769 76a 0.7770 2.28
65a -10.2636 76a 0.7770 1.45
66a -10.1091 76a 0.7770 10.06

61 singlet∆E (eV): 8.55Osc. strength : 6.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.2597 72a -1.8426 1.46
57a -12.8167 72a -1.8426 7.64
57a -12.8167 73a -0.6783 1.48
61a -11.7282 72a -1.8426 2.56
61a -11.7282 73a -0.6783 2.29
61a -11.7282 76a 0.7770 1.2
62a -11.5769 73a -0.6783 4.72
63a -11.3874 73a -0.6783 1.68
66a -10.1091 74a 0.2908 2.63
66a -10.1091 75a 0.5219 2.86

62 singlet∆E (eV): 8.58Osc. strength : 4.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 72a -1.8426 1.35
57a -12.8167 72a -1.8426 1.07
67a -9.6759 76a 0.7770 1.07
68a -9.1429 76a 0.7770 3.9
68a -9.1429 77a 1.1614 22.81
68a -9.1429 78a 1.9473 9.08
68a -9.1429 79a 2.1503 24.47
68a -9.1429 80a 2.5982 3.07
68a -9.1429 81a 2.6203 10.84
68a -9.1429 82a 2.6691 2.94

63 singlet∆E (eV): 8.60Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.3151 72a -1.8426 1.03
50a -14.1801 72a -1.8426 1.48
53a -13.4962 72a -1.8426 20.46
53a -13.4962 73a -0.6783 4.88
54a -13.4381 72a -1.8426 2.49
54a -13.4381 73a -0.6783 2.05
55a -13.2597 73a -0.6783 1.44
56a -12.8862 73a -0.6783 5.71
58a -12.5139 72a -1.8426 1.71
58a -12.5139 73a -0.6783 2.24

64 singlet∆E (eV): 8.61Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 72a -1.8426 4.7
56a -12.8862 72a -1.8426 1.77
56a -12.8862 73a -0.6783 1.01
58a -12.5139 72a -1.8426 1.06
61a -11.7282 73a -0.6783 2.08
62a -11.5769 73a -0.6783 1.04
68a -9.1429 76a 0.7770 1.14
68a -9.1429 77a 1.1614 12.75
68a -9.1429 79a 2.1503 2.13
68a -9.1429 81a 2.6203 1.86

65 singlet∆E (eV): 8.63Osc. strength : 7.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.6950 72a -1.8426 1.19
59a -11.8775 75a 0.5219 4.48
60a -11.8352 75a 0.5219 1.74
61a -11.7282 72a -1.8426 1.39
61a -11.7282 73a -0.6783 1.92
61a -11.7282 76a 0.7770 1.18
62a -11.5769 75a 0.5219 1.59
63a -11.3874 75a 0.5219 6.6
64a -10.8721 75a 0.5219 1.19
65a -10.2636 75a 0.5219 1.1

66 singlet∆E (eV): 8.66Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.6950 72a -1.8426 1.83
58a -12.5139 72a -1.8426 1.21
59a -11.8775 75a 0.5219 1.21
61a -11.7282 72a -1.8426 1.13
61a -11.7282 73a -0.6783 7.33
61a -11.7282 76a 0.7770 1.6
63a -11.3874 72a -1.8426 1.24
63a -11.3874 73a -0.6783 2.57
63a -11.3874 77a 1.1614 3.15
65a -10.2636 76a 0.7770 1.32

67 singlet∆E (eV): 8.68Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.6950 72a -1.8426 2.71
53a -13.4962 72a -1.8426 2.79
56a -12.8862 73a -0.6783 1.24
60a -11.8352 73a -0.6783 1.67
61a -11.7282 72a -1.8426 1.09
61a -11.7282 73a -0.6783 5.2
61a -11.7282 76a 0.7770 2.15
63a -11.3874 77a 1.1614 2.22
65a -10.2636 76a 0.7770 2.8
66a -10.1091 74a 0.2908 1.2

68 singlet∆E (eV): 8.71Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.6950 72a -1.8426 1.67
53a -13.4962 72a -1.8426 1.57
55a -13.2597 73a -0.6783 3.59
56a -12.8862 72a -1.8426 3.68
57a -12.8167 72a -1.8426 1.1
59a -11.8775 72a -1.8426 1.29
60a -11.8352 72a -1.8426 5.43
60a -11.8352 73a -0.6783 23.64
60a -11.8352 76a 0.7770 1.31
61a -11.7282 76a 0.7770 1.64

69 singlet∆E (eV): 8.73Osc. strength : 6.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.6950 72a -1.8426 8.24
53a -13.4962 72a -1.8426 1.04
55a -13.2597 72a -1.8426 5.01
56a -12.8862 72a -1.8426 6.37
58a -12.5139 73a -0.6783 1.1
60a -11.8352 72a -1.8426 1.9
60a -11.8352 73a -0.6783 2.08
60a -11.8352 76a 0.7770 2.66
61a -11.7282 72a -1.8426 1.19
61a -11.7282 73a -0.6783 1.04

70 singlet∆E (eV): 8.76Osc. strength : 1.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.3874 73a -0.6783 1.16
68a -9.1429 77a 1.1614 1.16
68a -9.1429 82a 2.6691 1.22
69a -9.0265 78a 1.9473 2.42
69a -9.0265 80a 2.5982 1.19
70a -8.9472 78a 1.9473 7.14
70a -8.9472 80a 2.5982 3.25
70a -8.9472 81a 2.6203 53.97
70a -8.9472 82a 2.6691 2.17
70a -8.9472 85a 3.3198 7.86

71 singlet∆E (eV): 8.81Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1801 72a -1.8426 1.96
52a -13.6950 72a -1.8426 2.32
54a -13.4381 72a -1.8426 3.71
55a -13.2597 73a -0.6783 2.58
56a -12.8862 72a -1.8426 1.32
58a -12.5139 72a -1.8426 1.4
58a -12.5139 74a 0.2908 2.45
60a -11.8352 73a -0.6783 1.51
60a -11.8352 74a 0.2908 3.7
63a -11.3874 76a 0.7770 1.07

72 singlet∆E (eV): 8.83Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1801 72a -1.8426 1.14
54a -13.4381 72a -1.8426 1.97
55a -13.2597 73a -0.6783 1.78
60a -11.8352 73a -0.6783 1.26
61a -11.7282 73a -0.6783 3.07
65a -10.2636 76a 0.7770 3.97
66a -10.1091 76a 0.7770 1.72
66a -10.1091 77a 1.1614 1.97
68a -9.1429 77a 1.1614 1.36
68a -9.1429 82a 2.6691 5.8

73 singlet∆E (eV): 8.86Osc. strength : 8.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.6950 72a -1.8426 3.62
52a -13.6950 73a -0.6783 1.24
55a -13.2597 73a -0.6783 1.22
56a -12.8862 72a -1.8426 1.21
59a -11.8775 73a -0.6783 1.88
59a -11.8775 77a 1.1614 1.79
60a -11.8352 73a -0.6783 2.5
61a -11.7282 73a -0.6783 1.04
63a -11.3874 73a -0.6783 8.52
63a -11.3874 77a 1.1614 2.33

74 singlet∆E (eV): 8.89Osc. strength : 6.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1801 72a -1.8426 3.68
52a -13.6950 72a -1.8426 3.09
53a -13.4962 73a -0.6783 2.43
54a -13.4381 72a -1.8426 27.51
54a -13.4381 73a -0.6783 1.42
55a -13.2597 72a -1.8426 3.95
55a -13.2597 73a -0.6783 3.09
58a -12.5139 72a -1.8426 8.15
59a -11.8775 73a -0.6783 3.44
60a -11.8352 73a -0.6783 1.74

75 singlet∆E (eV): 8.90Osc. strength : 1.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.6950 72a -1.8426 1.07
54a -13.4381 72a -1.8426 2.65
65a -10.2636 76a 0.7770 2.21
67a -9.6759 76a 0.7770 1.24
68a -9.1429 77a 1.1614 1.48
68a -9.1429 80a 2.5982 1.82
68a -9.1429 81a 2.6203 2.31
68a -9.1429 82a 2.6691 36.9
68a -9.1429 86a 3.4295 1.37
69a -9.0265 80a 2.5982 1.36

76 singlet∆E (eV): 8.93Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.2636 76a 0.7770 1.18
65a -10.2636 77a 1.1614 1.96
66a -10.1091 77a 1.1614 2.11
66a -10.1091 79a 2.1503 1.29
67a -9.6759 76a 0.7770 3.17
67a -9.6759 80a 2.5982 2.27
68a -9.1429 82a 2.6691 9.01
69a -9.0265 78a 1.9473 4.11
69a -9.0265 79a 2.1503 7.94
69a -9.0265 80a 2.5982 2.07

77 singlet∆E (eV): 8.94Osc. strength : 8.28E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.3151 72a -1.8426 1.81
54a -13.4381 72a -1.8426 7.57
60a -11.8352 73a -0.6783 1.11
65a -10.2636 74a 0.2908 6
65a -10.2636 76a 0.7770 1.13
65a -10.2636 77a 1.1614 17.07
65a -10.2636 83a 3.0632 7.77
66a -10.1091 76a 0.7770 5.35
66a -10.1091 77a 1.1614 5.15
67a -9.6759 76a 0.7770 9.74

78 singlet∆E (eV): 8.97Osc. strength : 5.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -10.1091 78a 1.9473 1.41
66a -10.1091 81a 2.6203 1.7
68a -9.1429 82a 2.6691 2.35
69a -9.0265 78a 1.9473 1.08
69a -9.0265 79a 2.1503 2.9
69a -9.0265 82a 2.6691 2.66
69a -9.0265 85a 3.3198 5.77
70a -8.9472 81a 2.6203 1.74
71a -7.7977 84a 3.2808 4.71
71a -7.7977 85a 3.3198 37.87

79 singlet∆E (eV): 9.01Osc. strength : 2.61E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
44a -15.4304 72a -1.8426 1.09
48a -14.3721 72a -1.8426 1.59
49a -14.3151 72a -1.8426 5
50a -14.1801 73a -0.6783 1.39
52a -13.6950 72a -1.8426 10.61
52a -13.6950 73a -0.6783 3.35
53a -13.4962 72a -1.8426 1.45
53a -13.4962 73a -0.6783 2.35
54a -13.4381 72a -1.8426 1.8
55a -13.2597 72a -1.8426 2.25

80 singlet∆E (eV): 9.02Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1801 72a -1.8426 4.72
53a -13.4962 72a -1.8426 10.02
53a -13.4962 73a -0.6783 1.43
54a -13.4381 72a -1.8426 12.83
54a -13.4381 73a -0.6783 1.61
55a -13.2597 73a -0.6783 2.55
58a -12.5139 72a -1.8426 1.4
59a -11.8775 73a -0.6783 1.36
60a -11.8352 76a 0.7770 1.59
61a -11.7282 76a 0.7770 2.06

81 singlet∆E (eV): 9.04Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
52a -13.6950 72a -1.8426 6.29
53a -13.4962 72a -1.8426 1.76
53a -13.4962 73a -0.6783 1.35
54a -13.4381 72a -1.8426 15.1
55a -13.2597 73a -0.6783 2.29
58a -12.5139 72a -1.8426 2.09
59a -11.8775 72a -1.8426 2.43
59a -11.8775 73a -0.6783 7.62
59a -11.8775 77a 1.1614 3.49
60a -11.8352 73a -0.6783 1.87

82 singlet∆E (eV): 9.06Osc. strength : 8.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4381 72a -1.8426 2.1
67a -9.6759 77a 1.1614 1.4
67a -9.6759 78a 1.9473 4.11
67a -9.6759 79a 2.1503 1.88
67a -9.6759 80a 2.5982 15.88
67a -9.6759 81a 2.6203 1.23
67a -9.6759 82a 2.6691 1.2
67a -9.6759 83a 3.0632 2.74
67a -9.6759 84a 3.2808 3.22
69a -9.0265 79a 2.1503 1.17

83 singlet∆E (eV): 9.10Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -10.1091 79a 2.1503 1.47
67a -9.6759 78a 1.9473 3.71
67a -9.6759 80a 2.5982 11.94
67a -9.6759 81a 2.6203 1.8
67a -9.6759 83a 3.0632 1.96
67a -9.6759 84a 3.2808 1.92
69a -9.0265 78a 1.9473 1.52
69a -9.0265 79a 2.1503 1.96
69a -9.0265 80a 2.5982 2.09
69a -9.0265 81a 2.6203 1.33

84 singlet∆E (eV): 9.17Osc. strength : 9.92E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1801 72a -1.8426 1.75
56a -12.8862 73a -0.6783 1.1
59a -11.8775 73a -0.6783 2.06
65a -10.2636 75a 0.5219 1.11
65a -10.2636 76a 0.7770 1.16
68a -9.1429 80a 2.5982 1.23
69a -9.0265 87a 3.6237 1.06
70a -8.9472 78a 1.9473 12.29
70a -8.9472 79a 2.1503 11.47
70a -8.9472 80a 2.5982 5.22

85 singlet∆E (eV): 9.18Osc. strength : 8.66E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -14.1801 72a -1.8426 13.78
51a -13.9615 72a -1.8426 1.6
53a -13.4962 72a -1.8426 2.96
53a -13.4962 73a -0.6783 1.06
56a -12.8862 73a -0.6783 3.09
59a -11.8775 72a -1.8426 2.44
59a -11.8775 73a -0.6783 19.85
59a -11.8775 77a 1.1614 1.28
60a -11.8352 73a -0.6783 2.32
60a -11.8352 76a 0.7770 1.18

86 singlet∆E (eV): 9.19Osc. strength : 1.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -13.4962 75a 0.5219 1.3
58a -12.5139 75a 0.5219 1.22
59a -11.8775 75a 0.5219 10.72
63a -11.3874 75a 0.5219 1.02
65a -10.2636 75a 0.5219 42.4
65a -10.2636 76a 0.7770 2.57
66a -10.1091 75a 0.5219 1.15
67a -9.6759 75a 0.5219 8.17
69a -9.0265 86a 3.4295 1.21
71a -7.7977 86a 3.4295 2.19

87 singlet∆E (eV): 9.20Osc. strength : 9.27E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.8775 73a -0.6783 1.91
59a -11.8775 75a 0.5219 2.48
65a -10.2636 75a 0.5219 9.79
65a -10.2636 76a 0.7770 1.02
66a -10.1091 78a 1.9473 2.66
67a -9.6759 75a 0.5219 1.61
68a -9.1429 80a 2.5982 3.53
69a -9.0265 80a 2.5982 1.81
69a -9.0265 82a 2.6691 3.79
69a -9.0265 84a 3.2808 1.72

88 singlet∆E (eV): 9.25Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -9.1429 79a 2.1503 1.06
68a -9.1429 80a 2.5982 53.06
68a -9.1429 81a 2.6203 2.82
68a -9.1429 82a 2.6691 3.37
68a -9.1429 84a 3.2808 17.31
68a -9.1429 88a 3.9721 1.01
69a -9.0265 80a 2.5982 1.71
71a -7.7977 82a 2.6691 1.09
71a -7.7977 90a 4.2385 3.46

89 singlet∆E (eV): 9.27Osc. strength : 3.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.3151 72a -1.8426 3.08
49a -14.3151 73a -0.6783 1.11
50a -14.1801 72a -1.8426 2.06
52a -13.6950 72a -1.8426 23.36
52a -13.6950 73a -0.6783 1.07
52a -13.6950 77a 1.1614 1.73
53a -13.4962 73a -0.6783 1.71
55a -13.2597 72a -1.8426 1.17
56a -12.8862 73a -0.6783 1.21
58a -12.5139 73a -0.6783 2.43

90 singlet∆E (eV): 9.32Osc. strength : 9.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -13.9615 72a -1.8426 23.8
51a -13.9615 73a -0.6783 6.7
51a -13.9615 76a 0.7770 1.92
60a -11.8352 73a -0.6783 1.51
61a -11.7282 73a -0.6783 10.66
61a -11.7282 76a 0.7770 10.07
61a -11.7282 77a 1.1614 1.33
62a -11.5769 76a 0.7770 1.83
64a -10.8721 74a 0.2908 1.29
69a -9.0265 80a 2.5982 1.81

91 singlet∆E (eV): 9.36Osc. strength : 2.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
46a -14.9671 72a -1.8426 1.47
48a -14.3721 72a -1.8426 2.69
48a -14.3721 73a -0.6783 3
49a -14.3151 72a -1.8426 11.85
49a -14.3151 73a -0.6783 1.41
50a -14.1801 72a -1.8426 7.36
53a -13.4962 72a -1.8426 4.95
55a -13.2597 72a -1.8426 1.84
55a -13.2597 73a -0.6783 1.82
58a -12.5139 73a -0.6783 5.54

92 singlet∆E (eV): 9.36Osc. strength : 8.76E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.3151 72a -1.8426 1.45
51a -13.9615 72a -1.8426 5.16
51a -13.9615 73a -0.6783 1.25
61a -11.7282 73a -0.6783 1.39
61a -11.7282 76a 0.7770 1.92
66a -10.1091 78a 1.9473 6.03
66a -10.1091 79a 2.1503 3.85
69a -9.0265 78a 1.9473 2.11
69a -9.0265 79a 2.1503 2.03
69a -9.0265 80a 2.5982 6.93

93 singlet∆E (eV): 9.38Osc. strength : 7.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
51a -13.9615 72a -1.8426 6.75
51a -13.9615 73a -0.6783 1.6
61a -11.7282 73a -0.6783 1.12
61a -11.7282 76a 0.7770 1.81
66a -10.1091 77a 1.1614 1.34
69a -9.0265 80a 2.5982 2.62
69a -9.0265 81a 2.6203 2.73
69a -9.0265 82a 2.6691 4.7
69a -9.0265 84a 3.2808 4.08
70a -8.9472 79a 2.1503 1.12

94 singlet∆E (eV): 9.46Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
47a -14.8304 72a -1.8426 1.82
48a -14.3721 72a -1.8426 1.01
49a -14.3151 72a -1.8426 7.5
50a -14.1801 72a -1.8426 5.42
53a -13.4962 72a -1.8426 1.47
53a -13.4962 77a 1.1614 1.02
58a -12.5139 73a -0.6783 5.49
58a -12.5139 77a 1.1614 1.43
59a -11.8775 73a -0.6783 3.63
59a -11.8775 77a 1.1614 3.32

95 singlet∆E (eV): 9.47Osc. strength : 6.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.3151 72a -1.8426 3.72
62a -11.5769 74a 0.2908 4.56
64a -10.8721 74a 0.2908 20.65
64a -10.8721 76a 0.7770 1.02
64a -10.8721 77a 1.1614 2.34
65a -10.2636 78a 1.9473 2.11
65a -10.2636 80a 2.5982 4.49
66a -10.1091 80a 2.5982 1.4
67a -9.6759 82a 2.6691 1.36
67a -9.6759 86a 3.4295 1.09

96 singlet∆E (eV): 9.48Osc. strength : 2.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -10.1091 78a 1.9473 10.61
66a -10.1091 79a 2.1503 1.5
67a -9.6759 78a 1.9473 1.63
69a -9.0265 78a 1.9473 1.3
69a -9.0265 79a 2.1503 1.43
69a -9.0265 80a 2.5982 1.01
69a -9.0265 81a 2.6203 1.33
69a -9.0265 82a 2.6691 2.28
69a -9.0265 84a 3.2808 2.11
70a -8.9472 79a 2.1503 1.13

97 singlet∆E (eV): 9.48Osc. strength : 1.81E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -14.3721 72a -1.8426 2.29
49a -14.3151 72a -1.8426 9.27
55a -13.2597 73a -0.6783 2.9
56a -12.8862 73a -0.6783 2.43
59a -11.8775 73a -0.6783 1.79
63a -11.3874 77a 1.1614 2.08
64a -10.8721 74a 0.2908 2.51
64a -10.8721 77a 1.1614 1.21
65a -10.2636 80a 2.5982 1.94
67a -9.6759 77a 1.1614 2.19

98 singlet∆E (eV): 9.51Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
48a -14.3721 72a -1.8426 2.16
51a -13.9615 72a -1.8426 1.32
60a -11.8352 76a 0.7770 1.14
62a -11.5769 74a 0.2908 5.9
62a -11.5769 76a 0.7770 1.12
63a -11.3874 73a -0.6783 1.03
63a -11.3874 74a 0.2908 1.15
64a -10.8721 74a 0.2908 25.08
64a -10.8721 76a 0.7770 1.47
65a -10.2636 78a 1.9473 2.27

99 singlet∆E (eV): 9.52Osc. strength : 9.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
43a -15.5740 72a -1.8426 1.27
46a -14.9671 73a -0.6783 2.79
47a -14.8304 72a -1.8426 1.06
48a -14.3721 72a -1.8426 15.28
48a -14.3721 73a -0.6783 1.25
49a -14.3151 73a -0.6783 2.63
51a -13.9615 72a -1.8426 3.15
56a -12.8862 72a -1.8426 1.29
58a -12.5139 73a -0.6783 4.18
58a -12.5139 74a 0.2908 1.03

100 singlet∆E (eV): 9.53Osc. strength : 7.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
49a -14.3151 72a -1.8426 2.02
50a -14.1801 72a -1.8426 5.38
52a -13.6950 72a -1.8426 1.28
53a -13.4962 72a -1.8426 1.12
55a -13.2597 73a -0.6783 1.65
56a -12.8862 73a -0.6783 7.76
59a -11.8775 73a -0.6783 4.27
59a -11.8775 77a 1.1614 1.21
60a -11.8352 73a -0.6783 1.57
60a -11.8352 76a 0.7770 4.52

Final results

Total Energy -918.69665866 Eh
Final Single Point Energy -918.59801395
Nuclear Repulsion 1492.29474908 Eh
Dispersion correction -0.036928117 Eh

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