GENERAL INFO

Title: /Testing_functionals_for_UV 1_M06_Closed_UV_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321389
Program: Orca 5.0.4 - RELEASE
Author: Dietrich, Fabian
Formula: C18H12O3
Calculation type: Single point
Method: DFT ( M06 )

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 1.345740
C1 H22 1.082468
C1 C2 1.442759
C2 H23 1.082185
C2 C3 1.334275
C3 C4 1.491015
C3 H24 1.083777
C4 C5 1.515000
C4 C15 1.546885
C4 H25 1.107978
C5 C7 1.354449
C5 C6 1.432062
C6 H26 1.083603
C7 H27 1.082516
C7 C8 1.420140
C8 C11 1.343923
C8 C9 1.481056
C9 O13 1.186024
C9 O10 1.371169
O10 C12 1.395745
C11 C12 1.467028
C11 C15 1.488874
C12 O14 1.185593
C15 C16 1.508893
C15 H28 1.102765
C16 C21 1.386893
C16 C17 1.389732
C17 C18 1.382308
C17 H29 1.084912
C18 C19 1.385135
C18 H30 1.082348
C19 C20 1.383136
C19 H31 1.082185
C20 H32 1.082295
C20 C21 1.384861
C21 H33 1.084530

Solvation input

CPCM Dielectric -0.01801713Eh

Parameters:
Epsilon 6.9700
Refrac 1.4070
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -918.52166109 Eh
Nuclear Repulsion 1568.80205244 Eh
Electronic Energy -2487.32371353 Eh
One Electron Energy -4363.31635714 Eh
Two Electron Energy 1875.99264361 Eh
Potential Energy -1832.98146561 Eh
Kinetic Energy 914.45980452 Eh
Virial Ratio 2.00444181
Dispersion correction -0.006387703 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.30898 10.20907 -3.09990
y -11.06692 10.18622 -0.88071
z 5.47577 -4.44529 1.03048
μ [Debye] 8.59974

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 -33.755528 0.00 0 0.0000
1 singlet -33.660667 2.58 20819 480.324 2.93E-01 2.09 4.67E-02 -5.12E-01 2.15
2 singlet -33.629252 3.44 27714 360.830 2.71E-02 -5.07E-01 -1.46E-01 2.09E-01 5.68E-01
3 singlet -33.619171 3.71 29927 334.152 4.52E-03 -7.72E-02 2.08E-01 1.21E-02 2.23E-01
4 singlet -33.614983 3.82 30846 324.197 9.26E-02 4.00E-01 8.41E-01 -3.47E-01 9.94E-01
5 singlet -33.603496 4.14 33367 299.702 3.08E-02 4.46E-02 5.23E-01 -1.68E-01 5.51E-01
6 singlet -33.596862 4.32 34823 287.171 1.88E-01 3.43E-01 -1.23 3.73E-01 1.33
7 singlet -33.586786 4.59 37034 270.022 8.78E-03 1.53E-01 -2.32E-01 2.13E-02 2.79E-01
8 singlet -33.576630 4.87 39263 254.694 3.60E-03 -1.86E-03 -5.64E-03 -1.73E-01 1.73E-01
9 singlet -33.573039 4.97 40052 249.681 1.44E-03 5.26E-02 -8.07E-02 -5.08E-02 1.08E-01
10 singlet -33.572050 4.99 40269 248.335 2.90E-02 -3.09E-01 3.74E-01 4.16E-02 4.87E-01
11 singlet -33.565461 5.17 41715 239.726 2.73E-03 1.09E-01 -5.44E-02 8.19E-02 1.47E-01
12 singlet -33.563176 5.23 42216 236.879 2.85E-02 4.88E-02 4.41E-01 -1.59E-01 4.71E-01
13 singlet -33.560707 5.30 42758 233.876 2.02E-02 1.99E-01 2.78E-01 -1.97E-01 3.95E-01
14 singlet -33.556918 5.40 43590 229.415 2.51E-03 -3.98E-02 1.21E-01 5.18E-02 1.37E-01
15 singlet -33.554085 5.48 44211 226.189 1.36E-02 1.17E-01 -2.70E-01 1.21E-01 3.18E-01
16 singlet -33.542891 5.79 46668 214.281 1.52E-02 -9.10E-02 3.14E-01 -1.88E-02 3.28E-01
17 singlet -33.540930 5.84 47098 212.323 4.82E-01 -1.70 5.93E-01 3.60E-01 1.83
18 singlet -33.537224 5.94 47912 208.718 2.82E-02 3.54E-01 -2.50E-01 7.43E-02 4.40E-01
19 singlet -33.536692 5.95 48029 208.211 1.96E-02 3.55E-02 -3.55E-01 -8.39E-02 3.67E-01
20 singlet -33.535314 5.99 48331 206.908 3.34E-03 -1.23E-01 2.55E-02 8.26E-02 1.51E-01
21 singlet -33.533984 6.03 48623 205.666 1.07E-01 -7.67E-01 -1.04E-01 3.61E-01 8.54E-01
22 singlet -33.529309 6.16 49649 201.416 8.80E-02 -4.98E-01 -5.16E-01 2.61E-01 7.64E-01
23 singlet -33.527367 6.21 50075 199.701 9.86E-02 4.15E-01 5.56E-01 -4.08E-01 8.05E-01
24 singlet -33.522748 6.33 51089 195.739 1.29E-01 -3.44E-03 -8.57E-01 3.15E-01 9.14E-01
25 singlet -33.520559 6.39 51569 193.916 1.18E-01 8.28E-01 -2.30E-01 -1.33E-01 8.70E-01
26 singlet -33.518684 6.44 51981 192.381 2.99E-02 4.05E-01 -1.45E-01 -6.46E-02 4.35E-01
27 singlet -33.515628 6.53 52652 189.929 7.47E-02 -1.38E-01 -2.47E-01 6.21E-01 6.83E-01
28 singlet -33.514382 6.56 52925 188.948 2.39E-03 5.60E-02 -2.11E-02 1.06E-01 1.22E-01
29 singlet -33.511743 6.63 53504 186.903 1.99E-02 -1.83E-01 2.95E-01 4.68E-02 3.50E-01
30 singlet -33.509763 6.69 53939 185.397 1.51E-01 5.21E-01 -7.84E-01 -1.98E-01 9.62E-01
31 singlet -33.508394 6.72 54239 184.370 1.87E-02 1.77E-01 -2.86E-01 -7.04E-03 3.37E-01
32 singlet -33.507270 6.76 54486 183.535 2.30E-01 2.77E-01 -1.14 -1.22E-01 1.18
33 singlet -33.506268 6.78 54706 182.797 4.59E-02 1.47E-01 -4.94E-01 -9.90E-02 5.25E-01
34 singlet -33.503904 6.85 55225 181.080 2.65E-03 -1.45E-02 1.16E-01 4.55E-02 1.25E-01
35 singlet -33.503747 6.85 55259 180.967 2.80E-02 -3.37E-01 2.22E-01 6.28E-02 4.08E-01
36 singlet -33.500699 6.93 55928 178.803 1.58E-01 2.45E-02 -1.78E-01 -9.47E-01 9.64E-01
37 singlet -33.499743 6.96 56138 178.134 8.47E-02 2.19E-01 4.27E-01 5.15E-01 7.04E-01
38 singlet -33.498994 6.98 56302 177.614 3.09E-01 1.67E-01 -4.57E-01 -1.25 1.34
39 singlet -33.497446 7.02 56642 176.549 3.09E-01 -4.80E-01 1.20 -3.40E-01 1.34
40 singlet -33.496736 7.04 56798 176.065 5.05E-01 3.30E-01 -1.63 3.84E-01 1.71
41 singlet -33.495016 7.09 57175 174.902 6.78E-02 3.29E-01 2.14E-01 4.86E-01 6.25E-01
42 singlet -33.493171 7.14 57580 173.672 6.33E-03 1.76E-01 -6.44E-02 3.01E-02 1.90E-01
43 singlet -33.491745 7.18 57893 172.733 1.11E-01 -3.59E-01 -3.81E-01 5.96E-01 7.94E-01
44 singlet -33.490087 7.22 58257 171.655 1.13E-03 1.68E-02 -4.91E-02 6.07E-02 7.99E-02
45 singlet -33.489655 7.23 58352 171.375 2.73E-02 3.73E-01 -5.05E-02 -1.13E-01 3.93E-01
46 singlet -33.487625 7.29 58798 170.077 1.37E-02 4.39E-02 -1.55E-01 -2.25E-01 2.77E-01
47 singlet -33.486114 7.33 59129 169.123 1.20E-01 8.85E-02 -1.55E-01 -8.00E-01 8.20E-01
48 singlet -33.485001 7.36 59374 168.427 2.84E-02 -3.77E-01 1.08E-01 6.04E-02 3.97E-01
49 singlet -33.484043 7.39 59584 167.833 2.78E-03 3.60E-02 4.20E-02 -1.10E-01 1.23E-01
50 singlet -33.483278 7.41 59752 167.361 3.97E-02 -1.58E-01 -2.07E-01 3.88E-01 4.68E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.58Osc. strength : 2.93E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1685 72a -2.9260 95.66

2 singlet∆E (eV): 3.44Osc. strength : 2.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.6030 72a -2.9260 2.8
70a -7.2964 72a -2.9260 94.37
71a -6.1685 73a -1.5134 1.11

3 singlet∆E (eV): 3.71Osc. strength : 4.52E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.4556 72a -2.9260 99.62

4 singlet∆E (eV): 3.82Osc. strength : 9.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.6030 72a -2.9260 1.07
68a -7.9926 72a -2.9260 14.35
71a -6.1685 73a -1.5134 80.51

5 singlet∆E (eV): 4.14Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.6030 72a -2.9260 79.91
67a -8.6030 73a -1.5134 3.95
68a -7.9926 72a -2.9260 5.31
70a -7.2964 72a -2.9260 3.59
71a -6.1685 73a -1.5134 3.67

6 singlet∆E (eV): 4.32Osc. strength : 1.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -9.8450 72a -2.9260 1.29
66a -9.0877 72a -2.9260 1.05
67a -8.6030 72a -2.9260 7.89
68a -7.9926 72a -2.9260 72.8
71a -6.1685 73a -1.5134 10.11
71a -6.1685 76a 0.1879 1.14

7 singlet∆E (eV): 4.59Osc. strength : 8.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.5563 72a -2.9260 5.52
66a -9.0877 72a -2.9260 85.47
66a -9.0877 73a -1.5134 3.17

8 singlet∆E (eV): 4.87Osc. strength : 3.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1685 74a -0.4295 94.55
71a -6.1685 76a 0.1879 1.01

9 singlet∆E (eV): 4.97Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
67a -8.6030 72a -2.9260 1.01
70a -7.2964 73a -1.5134 95.45

10 singlet∆E (eV): 4.99Osc. strength : 2.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -6.1685 75a -0.3163 95.11

11 singlet∆E (eV): 5.17Osc. strength : 2.73E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -7.4556 73a -1.5134 83.73
69a -7.4556 74a -0.4295 1.27
69a -7.4556 75a -0.3163 3.07
70a -7.2964 74a -0.4295 5.43
70a -7.2964 75a -0.3163 1.53
71a -6.1685 76a 0.1879 2.71

12 singlet∆E (eV): 5.23Osc. strength : 2.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -9.8450 72a -2.9260 1.24
64a -9.5563 72a -2.9260 15.34
65a -9.3167 72a -2.9260 36.84
66a -9.0877 72a -2.9260 2.43
68a -7.9926 72a -2.9260 1.15
68a -7.9926 73a -1.5134 5.9
69a -7.4556 73a -1.5134 2.7
70a -7.2964 74a -0.4295 1.47
71a -6.1685 75a -0.3163 1.31
71a -6.1685 76a 0.1879 23.5

13 singlet∆E (eV): 5.30Osc. strength : 2.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0687 72a -2.9260 1.68
62a -9.8450 72a -2.9260 1.08
64a -9.5563 72a -2.9260 24.03
65a -9.3167 72a -2.9260 9.6
66a -9.0877 72a -2.9260 2.28
68a -7.9926 73a -1.5134 10.58
69a -7.4556 73a -1.5134 3.17
71a -6.1685 76a 0.1879 40.32

14 singlet∆E (eV): 5.40Osc. strength : 2.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -7.9926 73a -1.5134 3.3
69a -7.4556 73a -1.5134 9.32
69a -7.4556 74a -0.4295 12.65
69a -7.4556 75a -0.3163 23.68
70a -7.2964 74a -0.4295 29.13
70a -7.2964 75a -0.3163 12.34
70a -7.2964 76a 0.1879 1.28
71a -6.1685 74a -0.4295 1.48
71a -6.1685 75a -0.3163 1.32
71a -6.1685 76a 0.1879 3.38

15 singlet∆E (eV): 5.48Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
64a -9.5563 72a -2.9260 25.09
65a -9.3167 72a -2.9260 30.01
66a -9.0877 72a -2.9260 1.1
68a -7.9926 73a -1.5134 34.77
71a -6.1685 76a 0.1879 1.69

16 singlet∆E (eV): 5.79Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.6394 72a -2.9260 2.06
59a -10.2840 72a -2.9260 5.41
60a -10.0687 72a -2.9260 6.75
61a -9.9826 72a -2.9260 43.19
62a -9.8450 72a -2.9260 10.88
63a -9.7188 72a -2.9260 3.96
67a -8.6030 72a -2.9260 1.85
67a -8.6030 73a -1.5134 16.01
68a -7.9926 73a -1.5134 2.51

17 singlet∆E (eV): 5.84Osc. strength : 4.82E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -9.9826 72a -2.9260 10.68
62a -9.8450 72a -2.9260 4.73
63a -9.7188 72a -2.9260 5.54
64a -9.5563 72a -2.9260 15.88
65a -9.3167 72a -2.9260 8.71
66a -9.0877 72a -2.9260 1.05
68a -7.9926 72a -2.9260 1.09
68a -7.9926 73a -1.5134 22.65
68a -7.9926 76a 0.1879 1.36
70a -7.2964 75a -0.3163 1.01

18 singlet∆E (eV): 5.94Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2840 72a -2.9260 4.62
60a -10.0687 72a -2.9260 5.96
62a -9.8450 72a -2.9260 14.78
63a -9.7188 72a -2.9260 59.32
69a -7.4556 74a -0.4295 2.36
70a -7.2964 74a -0.4295 1.96
70a -7.2964 75a -0.3163 1.93
71a -6.1685 77a 0.9627 2.15

19 singlet∆E (eV): 5.95Osc. strength : 1.96E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0687 72a -2.9260 2.8
63a -9.7188 72a -2.9260 11.82
67a -8.6030 73a -1.5134 3.02
69a -7.4556 74a -0.4295 22.39
69a -7.4556 75a -0.3163 8.17
70a -7.2964 74a -0.4295 16.21
70a -7.2964 75a -0.3163 28.5

20 singlet∆E (eV): 5.99Osc. strength : 3.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2840 72a -2.9260 1.32
61a -9.9826 72a -2.9260 23.32
64a -9.5563 72a -2.9260 1.87
64a -9.5563 73a -1.5134 1.63
66a -9.0877 72a -2.9260 1.44
66a -9.0877 73a -1.5134 3.23
67a -8.6030 72a -2.9260 2.86
67a -8.6030 73a -1.5134 48.78
67a -8.6030 76a 0.1879 1.58
69a -7.4556 74a -0.4295 1.16

21 singlet∆E (eV): 6.03Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2840 72a -2.9260 12.14
60a -10.0687 72a -2.9260 21.41
62a -9.8450 72a -2.9260 3.51
63a -9.7188 72a -2.9260 10.97
64a -9.5563 72a -2.9260 2.01
65a -9.3167 72a -2.9260 2.04
68a -7.9926 73a -1.5134 4.79
69a -7.4556 74a -0.4295 3.45
70a -7.2964 74a -0.4295 1.92
70a -7.2964 75a -0.3163 2.29

22 singlet∆E (eV): 6.16Osc. strength : 8.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0687 72a -2.9260 46.38
61a -9.9826 72a -2.9260 3.98
62a -9.8450 72a -2.9260 3.96
64a -9.5563 72a -2.9260 1.69
64a -9.5563 73a -1.5134 1.19
65a -9.3167 72a -2.9260 1.55
66a -9.0877 73a -1.5134 1.2
67a -8.6030 73a -1.5134 6.13
68a -7.9926 73a -1.5134 2.03
71a -6.1685 77a 0.9627 21.21

23 singlet∆E (eV): 6.21Osc. strength : 9.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -10.2840 72a -2.9260 3.87
61a -9.9826 72a -2.9260 8.15
62a -9.8450 72a -2.9260 26.92
63a -9.7188 72a -2.9260 3.59
65a -9.3167 72a -2.9260 3.46
68a -7.9926 73a -1.5134 3.76
71a -6.1685 76a 0.1879 2.38
71a -6.1685 77a 0.9627 25.5
71a -6.1685 78a 1.2745 13.04

24 singlet∆E (eV): 6.33Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.6394 72a -2.9260 1.06
59a -10.2840 72a -2.9260 59.82
60a -10.0687 72a -2.9260 2.45
62a -9.8450 72a -2.9260 20.47
67a -8.6030 73a -1.5134 2.84
71a -6.1685 77a 0.9627 3.42

25 singlet∆E (eV): 6.39Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -9.8450 72a -2.9260 3.4
66a -9.0877 73a -1.5134 1.05
71a -6.1685 77a 0.9627 16.78
71a -6.1685 78a 1.2745 65.77
71a -6.1685 80a 1.6020 4.77

26 singlet∆E (eV): 6.44Osc. strength : 2.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0687 72a -2.9260 1.56
60a -10.0687 73a -1.5134 1.94
64a -9.5563 72a -2.9260 2.13
65a -9.3167 73a -1.5134 3.09
66a -9.0877 72a -2.9260 1.48
66a -9.0877 73a -1.5134 74.15
67a -8.6030 73a -1.5134 6.3
71a -6.1685 78a 1.2745 1.02

27 singlet∆E (eV): 6.53Osc. strength : 7.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.6394 72a -2.9260 1.8
69a -7.4556 74a -0.4295 1.59
69a -7.4556 75a -0.3163 5.82
70a -7.2964 74a -0.4295 8.2
70a -7.2964 75a -0.3163 7.75
70a -7.2964 76a 0.1879 62.22
71a -6.1685 79a 1.5068 3.65

28 singlet∆E (eV): 6.56Osc. strength : 2.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -9.3167 73a -1.5134 2.78
68a -7.9926 74a -0.4295 1.2
70a -7.2964 76a 0.1879 3.32
71a -6.1685 78a 1.2745 1.14
71a -6.1685 79a 1.5068 85.77
71a -6.1685 81a 1.7819 1.5

29 singlet∆E (eV): 6.63Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.2546 72a -2.9260 13.16
57a -11.1192 72a -2.9260 1.76
58a -10.6394 72a -2.9260 2.17
60a -10.0687 72a -2.9260 3.32
60a -10.0687 73a -1.5134 2.13
61a -9.9826 72a -2.9260 2.23
61a -9.9826 73a -1.5134 2.55
64a -9.5563 73a -1.5134 24.98
65a -9.3167 73a -1.5134 28.22
66a -9.0877 73a -1.5134 2.55

30 singlet∆E (eV): 6.69Osc. strength : 1.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -9.3167 73a -1.5134 1.42
68a -7.9926 74a -0.4295 80.99
68a -7.9926 75a -0.3163 1.89
69a -7.4556 74a -0.4295 1.41
69a -7.4556 75a -0.3163 1.99
70a -7.2964 74a -0.4295 1.65

31 singlet∆E (eV): 6.72Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 4.96
57a -11.1192 72a -2.9260 7.77
58a -10.6394 72a -2.9260 59.53
59a -10.2840 72a -2.9260 2.79
60a -10.0687 72a -2.9260 1.17
60a -10.0687 73a -1.5134 1.53
61a -9.9826 73a -1.5134 1.39
65a -9.3167 73a -1.5134 5.44
69a -7.4556 76a 0.1879 1.91
70a -7.2964 76a 0.1879 3.29

32 singlet∆E (eV): 6.76Osc. strength : 2.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -11.1192 72a -2.9260 1.05
65a -9.3167 73a -1.5134 2.19
68a -7.9926 74a -0.4295 5.48
68a -7.9926 75a -0.3163 11.99
69a -7.4556 74a -0.4295 14.72
69a -7.4556 75a -0.3163 4.39
69a -7.4556 76a 0.1879 39.62
70a -7.2964 74a -0.4295 1.4
70a -7.2964 75a -0.3163 9.92
70a -7.2964 76a 0.1879 1.07

33 singlet∆E (eV): 6.78Osc. strength : 4.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -10.6394 72a -2.9260 1.94
64a -9.5563 73a -1.5134 4.5
65a -9.3167 73a -1.5134 2.69
68a -7.9926 75a -0.3163 65.52
68a -7.9926 76a 0.1879 2.08
69a -7.4556 74a -0.4295 1.66
69a -7.4556 75a -0.3163 1.2
69a -7.4556 76a 0.1879 11.68

34 singlet∆E (eV): 6.85Osc. strength : 2.65E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -9.3167 73a -1.5134 1.09
68a -7.9926 74a -0.4295 1.18
71a -6.1685 80a 1.6020 11.35
71a -6.1685 81a 1.7819 72.46
71a -6.1685 82a 1.8233 3.77

35 singlet∆E (eV): 6.85Osc. strength : 2.80E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -11.2546 72a -2.9260 3.6
64a -9.5563 73a -1.5134 11.61
65a -9.3167 73a -1.5134 17.33
68a -7.9926 75a -0.3163 8.16
71a -6.1685 78a 1.2745 3.49
71a -6.1685 79a 1.5068 1.4
71a -6.1685 80a 1.6020 15.22
71a -6.1685 81a 1.7819 5.62
71a -6.1685 82a 1.8233 16.79
71a -6.1685 83a 2.0961 4.27

36 singlet∆E (eV): 6.93Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 1.03
56a -11.2546 72a -2.9260 2.59
57a -11.1192 72a -2.9260 1.83
58a -10.6394 72a -2.9260 1.7
61a -9.9826 73a -1.5134 1.54
64a -9.5563 73a -1.5134 2.27
65a -9.3167 73a -1.5134 6.11
67a -8.6030 74a -0.4295 2.26
68a -7.9926 74a -0.4295 2.7
68a -7.9926 75a -0.3163 4.89

37 singlet∆E (eV): 6.96Osc. strength : 8.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 14.77
56a -11.2546 72a -2.9260 18.44
57a -11.1192 72a -2.9260 22.88
58a -10.6394 72a -2.9260 14.73
64a -9.5563 73a -1.5134 3.45
69a -7.4556 75a -0.3163 5.09
69a -7.4556 76a 0.1879 3.9
70a -7.2964 74a -0.4295 3.33
70a -7.2964 76a 0.1879 1.07

38 singlet∆E (eV): 6.98Osc. strength : 3.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 7.11
57a -11.1192 72a -2.9260 2.17
64a -9.5563 73a -1.5134 2.93
65a -9.3167 73a -1.5134 4.46
67a -8.6030 74a -0.4295 3.86
68a -7.9926 75a -0.3163 1.96
68a -7.9926 76a 0.1879 5.64
69a -7.4556 75a -0.3163 10.38
69a -7.4556 76a 0.1879 8.99
70a -7.2964 74a -0.4295 7.79

39 singlet∆E (eV): 7.02Osc. strength : 3.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
53a -11.9288 72a -2.9260 1.49
56a -11.2546 72a -2.9260 13.95
57a -11.1192 72a -2.9260 11.84
58a -10.6394 72a -2.9260 5.98
58a -10.6394 73a -1.5134 1.01
60a -10.0687 73a -1.5134 2.96
61a -9.9826 73a -1.5134 8.93
62a -9.8450 73a -1.5134 2.98
67a -8.6030 75a -0.3163 3.33
68a -7.9926 76a 0.1879 7.22

40 singlet∆E (eV): 7.04Osc. strength : 5.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 1.96
56a -11.2546 72a -2.9260 16.76
57a -11.1192 72a -2.9260 2.67
58a -10.6394 73a -1.5134 1.01
61a -9.9826 73a -1.5134 3.79
64a -9.5563 73a -1.5134 3.27
65a -9.3167 73a -1.5134 2.32
67a -8.6030 75a -0.3163 1.88
68a -7.9926 76a 0.1879 2.31
69a -7.4556 74a -0.4295 12.14

41 singlet∆E (eV): 7.09Osc. strength : 6.78E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -9.9826 73a -1.5134 1.91
65a -9.3167 73a -1.5134 1.14
68a -7.9926 76a 0.1879 5.85
70a -7.2964 77a 0.9627 5.32
70a -7.2964 78a 1.2745 1.38
71a -6.1685 78a 1.2745 3.43
71a -6.1685 80a 1.6020 15.51
71a -6.1685 81a 1.7819 8.64
71a -6.1685 82a 1.8233 35.26
71a -6.1685 83a 2.0961 7.96

42 singlet∆E (eV): 7.14Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
50a -12.3774 72a -2.9260 1.1
55a -11.5471 72a -2.9260 1.2
56a -11.2546 72a -2.9260 14.64
57a -11.1192 72a -2.9260 6.23
58a -10.6394 72a -2.9260 2.08
58a -10.6394 73a -1.5134 2.48
59a -10.2840 73a -1.5134 4.65
60a -10.0687 73a -1.5134 5.13
61a -9.9826 73a -1.5134 23.47
62a -9.8450 73a -1.5134 7.67

43 singlet∆E (eV): 7.18Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 15.69
57a -11.1192 72a -2.9260 17.28
60a -10.0687 73a -1.5134 1.32
64a -9.5563 73a -1.5134 4.39
65a -9.3167 73a -1.5134 1.1
67a -8.6030 74a -0.4295 1.9
67a -8.6030 75a -0.3163 2.22
67a -8.6030 77a 0.9627 3.37
68a -7.9926 76a 0.1879 5.6
69a -7.4556 74a -0.4295 1.49

44 singlet∆E (eV): 7.22Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 1.12
57a -11.1192 72a -2.9260 2.76
60a -10.0687 73a -1.5134 1.22
68a -7.9926 76a 0.1879 21.76
70a -7.2964 77a 0.9627 3.62
71a -6.1685 80a 1.6020 13.67
71a -6.1685 81a 1.7819 3.43
71a -6.1685 82a 1.8233 4.58
71a -6.1685 83a 2.0961 35.01
71a -6.1685 86a 2.5699 1.09

45 singlet∆E (eV): 7.23Osc. strength : 2.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 22.26
56a -11.2546 72a -2.9260 2.06
57a -11.1192 72a -2.9260 2.91
63a -9.7188 73a -1.5134 3.43
63a -9.7188 75a -0.3163 1.62
64a -9.5563 73a -1.5134 3.7
70a -7.2964 77a 0.9627 44.73
70a -7.2964 78a 1.2745 1.91
70a -7.2964 80a 1.6020 1.52
71a -6.1685 80a 1.6020 1.61

46 singlet∆E (eV): 7.29Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 4.3
57a -11.1192 72a -2.9260 2.52
63a -9.7188 73a -1.5134 31.3
63a -9.7188 74a -0.4295 4.88
63a -9.7188 75a -0.3163 19.82
64a -9.5563 75a -0.3163 6.49
65a -9.3167 74a -0.4295 2.7
65a -9.3167 75a -0.3163 1.41
66a -9.0877 75a -0.3163 2.47
67a -8.6030 75a -0.3163 2.86

47 singlet∆E (eV): 7.33Osc. strength : 1.20E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0687 74a -0.4295 1.72
61a -9.9826 73a -1.5134 3.91
62a -9.8450 73a -1.5134 1.99
63a -9.7188 73a -1.5134 2.58
63a -9.7188 74a -0.4295 2.73
65a -9.3167 74a -0.4295 4.06
66a -9.0877 74a -0.4295 13.08
67a -8.6030 74a -0.4295 51.02
67a -8.6030 75a -0.3163 1.68
69a -7.4556 75a -0.3163 3.45

48 singlet∆E (eV): 7.36Osc. strength : 2.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -11.5471 72a -2.9260 1.1
57a -11.1192 72a -2.9260 2.23
60a -10.0687 74a -0.4295 1.15
63a -9.7188 73a -1.5134 2.48
63a -9.7188 74a -0.4295 1.86
63a -9.7188 75a -0.3163 1.85
64a -9.5563 73a -1.5134 1.18
65a -9.3167 74a -0.4295 2.25
66a -9.0877 74a -0.4295 3.04
67a -8.6030 74a -0.4295 1.29

49 singlet∆E (eV): 7.39Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -9.0877 74a -0.4295 1
67a -8.6030 74a -0.4295 1.77
67a -8.6030 75a -0.3163 1.64
69a -7.4556 77a 0.9627 67.64
69a -7.4556 78a 1.2745 11.87
69a -7.4556 80a 1.6020 6.54

50 singlet∆E (eV): 7.41Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -10.0687 74a -0.4295 6.8
61a -9.9826 74a -0.4295 3.82
62a -9.8450 74a -0.4295 1.28
63a -9.7188 73a -1.5134 4.48
63a -9.7188 74a -0.4295 3.14
64a -9.5563 73a -1.5134 1.09
64a -9.5563 74a -0.4295 15.35
65a -9.3167 74a -0.4295 4.16
66a -9.0877 74a -0.4295 26.52
67a -8.6030 74a -0.4295 12.31

Final results

Total Energy -918.52166109 Eh
Final Single Point Energy -918.43318803
CPCM Dielectric -0.01801713 Eh
Nuclear Repulsion 1568.80205244 Eh
Dispersion correction -0.006387703 Eh

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