GENERAL INFO

Title: /Testing_functionals_for_UV 1_CAM-B3LYP_Open_UV_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321393
Program: Orca 5.0.4 - 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

Solvation input

CPCM Dielectric -0.01700763Eh

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 -918.71129170 Eh
Nuclear Repulsion 1492.29474908 Eh
Electronic Energy -2411.00604078 Eh
One Electron Energy -4209.88118680 Eh
Two Electron Energy 1798.87514602 Eh
Potential Energy -1833.73740344 Eh
Kinetic Energy 915.02611174 Eh
Virial Ratio 2.00402740
Dispersion correction -0.036928117 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.21861 11.29887 -2.91973
y -11.60286 9.63837 -1.96449
z 1.65843 -1.27349 0.38494
μ [Debye] 8.99819

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 -33.762496 0.00 0 0.0000
1 singlet -33.632013 3.55 28638 349.193 5.69E-01 1.37 -2.13 3.46E-01 2.55
2 singlet -33.593436 4.60 37104 269.514 8.18E-02 -5.97E-01 -6.04E-01 -6.81E-02 8.52E-01
3 singlet -33.591195 4.66 37596 265.987 5.52E-01 -1.66 -1.42 1.72E-01 2.20
4 singlet -33.588024 4.75 38292 261.153 8.84E-02 -8.19E-01 9.37E-02 2.83E-01 8.72E-01
5 singlet -33.586626 4.79 38599 259.078 2.66E-01 5.32E-01 1.40 -9.56E-02 1.50
6 singlet -33.578036 5.02 40484 247.013 2.57E-03 -3.83E-03 -1.44E-01 -1.00E-02 1.44E-01
7 singlet -33.571520 5.20 41914 238.584 1.00E-02 -1.18E-01 2.51E-01 4.33E-02 2.81E-01
8 singlet -33.555381 5.64 45456 219.993 7.75E-02 -6.05E-01 3.82E-01 2.22E-01 7.49E-01
9 singlet -33.550169 5.78 46600 214.593 1.91E-03 1.05E-03 -1.08E-01 -4.24E-02 1.16E-01
10 singlet -33.544730 5.93 47794 209.233 1.01E-01 -6.53E-01 -4.11E-01 3.14E-01 8.34E-01
11 singlet -33.541968 6.00 48400 206.613 1.25E-03 -8.76E-02 -2.47E-02 1.58E-02 9.24E-02
12 singlet -33.539506 6.07 48941 204.332 3.84E-02 4.39E-01 2.45E-01 6.94E-02 5.08E-01
13 singlet -33.533959 6.22 50158 199.372 1.38E-02 1.89E-01 -1.14E-01 2.03E-01 3.01E-01
14 singlet -33.533257 6.24 50312 198.762 1.30E-01 -4.98E-01 6.27E-01 4.60E-01 9.23E-01
15 singlet -33.528775 6.36 51296 194.950 1.21E-02 2.23E-01 1.65E-01 2.35E-02 2.79E-01
16 singlet -33.526312 6.43 51836 192.917 4.99E-02 3.81E-01 -3.17E-01 -2.65E-01 5.63E-01
17 singlet -33.524625 6.47 52206 191.549 4.37E-03 1.57E-01 3.52E-02 -4.01E-02 1.66E-01
18 singlet -33.523983 6.49 52348 191.033 2.39E-02 -2.62E-01 -2.85E-01 3.87E-03 3.88E-01
19 singlet -33.514960 6.74 54328 184.070 2.22E-01 -9.62E-01 -6.46E-01 -4.13E-02 1.16
20 singlet -33.513792 6.77 54584 183.205 3.11E-01 -6.81E-01 -1.18 7.53E-02 1.36
21 singlet -33.508553 6.91 55734 179.426 7.37E-02 -1.75E-01 6.31E-01 -7.49E-02 6.59E-01
22 singlet -33.507970 6.93 55862 179.015 1.29E-01 -8.39E-01 1.08E-01 -2.20E-01 8.74E-01
23 singlet -33.505766 6.99 56346 177.478 1.10E-01 7.13E-01 -3.66E-01 -5.09E-02 8.03E-01
24 singlet -33.503513 7.05 56840 175.934 6.73E-02 -4.45E-01 4.31E-01 7.54E-02 6.24E-01
25 singlet -33.503233 7.05 56902 175.744 1.02E-01 -6.08E-01 -3.88E-01 2.65E-01 7.69E-01
26 singlet -33.502184 7.08 57132 175.036 2.51E-01 -2.09E-01 1.18 -1.21E-02 1.20
27 singlet -33.499681 7.15 57681 173.369 1.22E-01 -4.21E-02 -8.33E-01 -3.64E-02 8.35E-01
28 singlet -33.492763 7.34 59199 168.922 3.57E-02 4.33E-01 -7.41E-02 -7.22E-02 4.46E-01
29 singlet -33.490069 7.41 59791 167.252 3.54E-01 1.11 -7.53E-01 -3.60E-01 1.39
30 singlet -33.485191 7.55 60861 164.310 4.50E-01 6.11E-01 -4.73E-01 -1.35 1.56
31 singlet -33.483480 7.59 61237 163.302 1.60E-01 3.86E-01 -8.44E-01 -1.14E-02 9.28E-01
32 singlet -33.482162 7.63 61526 162.534 1.72E-01 -4.26E-01 -8.41E-01 -1.80E-01 9.60E-01
33 singlet -33.480691 7.67 61849 161.686 1.79E-02 1.29E-01 -4.40E-02 -2.77E-01 3.08E-01
34 singlet -33.480135 7.68 61971 161.367 1.03E-01 -6.13E-01 -2.28E-01 3.46E-01 7.41E-01
35 singlet -33.477595 7.75 62528 159.929 4.19E-01 1.47 7.94E-02 -2.05E-01 1.48
36 singlet -33.477036 7.77 62651 159.616 3.94E-01 1.33 5.40E-01 2.23E-03 1.44
37 singlet -33.473634 7.86 63398 157.736 2.87E-01 -2.29E-01 1.19 1.31E-01 1.22
38 singlet -33.472776 7.88 63586 157.269 3.81E-02 3.32E-01 1.70E-01 -2.41E-01 4.44E-01
39 singlet -33.470937 7.93 63990 156.277 1.24E-02 2.47E-01 4.19E-02 -2.93E-02 2.52E-01
40 singlet -33.470544 7.94 64076 156.067 4.96E-03 -9.97E-02 -5.71E-02 -1.10E-01 1.59E-01
41 singlet -33.470235 7.95 64144 155.902 4.98E-02 4.16E-01 -1.38E-02 -2.86E-01 5.05E-01
42 singlet -33.468050 8.01 64623 154.745 3.33E-02 -9.37E-02 4.01E-01 7.62E-03 4.12E-01
43 singlet -33.465640 8.08 65152 153.488 2.47E-02 1.46E-01 -3.03E-01 -1.06E-01 3.53E-01
44 singlet -33.465149 8.09 65260 153.235 3.71E-02 -3.31E-01 -2.69E-01 -7.24E-02 4.32E-01
45 singlet -33.464917 8.10 65311 153.115 1.09E-01 -1.70E-01 7.10E-01 1.39E-01 7.43E-01
46 singlet -33.463550 8.13 65611 152.415 1.12E-02 1.66E-01 1.42E-01 -9.31E-02 2.37E-01
47 singlet -33.462906 8.15 65752 152.088 8.51E-03 1.22E-01 1.44E-01 -8.24E-02 2.06E-01
48 singlet -33.461994 8.18 65952 151.626 2.51E-02 1.08E-01 -3.00E-01 -1.52E-01 3.54E-01
49 singlet -33.459910 8.23 66410 150.582 2.04E-02 1.21E-01 -2.80E-01 -8.98E-02 3.18E-01
50 singlet -33.458933 8.26 66624 150.097 3.72E-03 7.25E-02 3.19E-02 -1.10E-01 1.35E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.55Osc. strength : 5.69E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -8.8199 73a -0.6788 1.49
71a -7.6490 72a -1.6966 95.15

2 singlet∆E (eV): 4.60Osc. strength : 8.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.8440 72a -1.6966 10.85
69a -8.8199 75a 0.6835 1.9
70a -8.8009 72a -1.6966 46.28
70a -8.8009 73a -0.6788 4.63
71a -7.6490 73a -0.6788 24.75
71a -7.6490 75a 0.6835 4.56

3 singlet∆E (eV): 4.66Osc. strength : 5.52E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.8440 73a -0.6788 1.77
69a -8.8199 72a -1.6966 4.83
69a -8.8199 75a 0.6835 1.34
70a -8.8009 72a -1.6966 24.3
71a -7.6490 73a -0.6788 57.55
71a -7.6490 74a 0.5973 1.04
71a -7.6490 75a 0.6835 2.42

4 singlet∆E (eV): 4.75Osc. strength : 8.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.8440 72a -1.6966 64.25
68a -8.8440 73a -0.6788 4.7
68a -8.8440 76a 0.9448 1.45
69a -8.8199 74a 0.5973 4.11
70a -8.8009 72a -1.6966 5.06
70a -8.8009 73a -0.6788 2.56
71a -7.6490 73a -0.6788 6.04
71a -7.6490 74a 0.5973 4.78
71a -7.6490 75a 0.6835 1.22

5 singlet∆E (eV): 4.79Osc. strength : 2.66E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.4144 73a -0.6788 1.31
66a -9.9999 72a -1.6966 3.61
66a -9.9999 73a -0.6788 2.22
67a -9.8509 72a -1.6966 4.96
69a -8.8199 72a -1.6966 76.09
70a -8.8009 72a -1.6966 1.72
71a -7.6490 73a -0.6788 1.22

6 singlet∆E (eV): 5.02Osc. strength : 2.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.4144 72a -1.6966 16.09
65a -10.4144 73a -0.6788 1.02
65a -10.4144 77a 1.2819 1.17
66a -9.9999 72a -1.6966 15.16
66a -9.9999 73a -0.6788 9.13
66a -9.9999 76a 0.9448 1.13
66a -9.9999 77a 1.2819 1.14
67a -9.8509 72a -1.6966 13.71
67a -9.8509 73a -0.6788 19.45
67a -9.8509 76a 0.9448 1.19

7 singlet∆E (eV): 5.20Osc. strength : 1.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.4144 72a -1.6966 12.23
65a -10.4144 73a -0.6788 18.61
65a -10.4144 76a 0.9448 2.01
66a -9.9999 72a -1.6966 6.43
66a -9.9999 73a -0.6788 6.19
67a -9.8509 72a -1.6966 25.63
67a -9.8509 73a -0.6788 11.39
67a -9.8509 76a 0.9448 1.58
67a -9.8509 77a 1.2819 1.02
69a -8.8199 72a -1.6966 2.86

8 singlet∆E (eV): 5.64Osc. strength : 7.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.8440 72a -1.6966 14.55
68a -8.8440 73a -0.6788 9.85
68a -8.8440 76a 0.9448 6.32
68a -8.8440 77a 1.2819 2.03
69a -8.8199 72a -1.6966 1.07
69a -8.8199 73a -0.6788 1.89
69a -8.8199 74a 0.5973 9.38
70a -8.8009 72a -1.6966 4.13
70a -8.8009 73a -0.6788 1.93
70a -8.8009 76a 0.9448 1.46

9 singlet∆E (eV): 5.78Osc. strength : 1.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.4144 72a -1.6966 9.23
65a -10.4144 73a -0.6788 1.63
66a -9.9999 72a -1.6966 18.54
67a -9.8509 72a -1.6966 13.56
69a -8.8199 73a -0.6788 39.35
71a -7.6490 74a 0.5973 1.18
71a -7.6490 76a 0.9448 1.13
71a -7.6490 77a 1.2819 1.44

10 singlet∆E (eV): 5.93Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.8440 72a -1.6966 4.19
68a -8.8440 77a 1.2819 1.63
69a -8.8199 75a 0.6835 6.69
70a -8.8009 72a -1.6966 12.91
70a -8.8009 73a -0.6788 3.3
70a -8.8009 76a 0.9448 2.59
70a -8.8009 77a 1.2819 5.73
71a -7.6490 74a 0.5973 2.23
71a -7.6490 75a 0.6835 53.22

11 singlet∆E (eV): 6.00Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.8532 72a -1.6966 1.99
65a -10.4144 72a -1.6966 39.09
65a -10.4144 73a -0.6788 1.45
66a -9.9999 72a -1.6966 13.23
66a -9.9999 73a -0.6788 5.12
67a -9.8509 72a -1.6966 11.74
67a -9.8509 73a -0.6788 11.61
67a -9.8509 76a 0.9448 1.38
69a -8.8199 73a -0.6788 4

12 singlet∆E (eV): 6.07Osc. strength : 3.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.4897 73a -0.6788 1.56
63a -11.1956 72a -1.6966 3.23
65a -10.4144 72a -1.6966 9.46
66a -9.9999 72a -1.6966 7.88
66a -9.9999 73a -0.6788 4.97
67a -9.8509 72a -1.6966 8.79
67a -9.8509 73a -0.6788 4.34
68a -8.8440 74a 0.5973 2.21
69a -8.8199 73a -0.6788 32.33
70a -8.8009 75a 0.6835 1.01

13 singlet∆E (eV): 6.22Osc. strength : 1.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.1956 72a -1.6966 2.33
65a -10.4144 72a -1.6966 1.71
66a -9.9999 72a -1.6966 7.16
67a -9.8509 72a -1.6966 1.09
68a -8.8440 73a -0.6788 2.21
68a -8.8440 74a 0.5973 8.28
69a -8.8199 73a -0.6788 3.27
69a -8.8199 77a 1.2819 1.28
70a -8.8009 73a -0.6788 2.84
70a -8.8009 74a 0.5973 1.39

14 singlet∆E (eV): 6.24Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
65a -10.4144 73a -0.6788 1.96
67a -9.8509 72a -1.6966 2.44
68a -8.8440 72a -1.6966 1.11
68a -8.8440 73a -0.6788 38.54
69a -8.8199 73a -0.6788 2.03
70a -8.8009 73a -0.6788 8.47
71a -7.6490 74a 0.5973 27.21
71a -7.6490 75a 0.6835 1.08
71a -7.6490 76a 0.9448 3.56
71a -7.6490 77a 1.2819 5.31

15 singlet∆E (eV): 6.36Osc. strength : 1.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.6917 73a -0.6788 1.09
63a -11.1956 72a -1.6966 1.77
63a -11.1956 73a -0.6788 1.61
65a -10.4144 73a -0.6788 45.67
65a -10.4144 76a 0.9448 4.13
66a -9.9999 72a -1.6966 13.98
66a -9.9999 73a -0.6788 2.63
67a -9.8509 72a -1.6966 8.29
67a -9.8509 73a -0.6788 1.15
68a -8.8440 73a -0.6788 1.78

16 singlet∆E (eV): 6.43Osc. strength : 4.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.1956 72a -1.6966 1.46
65a -10.4144 73a -0.6788 3.94
66a -9.9999 72a -1.6966 1.75
68a -8.8440 74a 0.5973 2.48
68a -8.8440 75a 0.6835 3.35
69a -8.8199 76a 0.9448 3.09
70a -8.8009 73a -0.6788 34.19
70a -8.8009 74a 0.5973 2.58
70a -8.8009 75a 0.6835 6.85
71a -7.6490 75a 0.6835 4.27

17 singlet∆E (eV): 6.47Osc. strength : 4.37E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.1956 72a -1.6966 20.06
63a -11.1956 73a -0.6788 2.27
64a -11.1066 72a -1.6966 1.11
68a -8.8440 73a -0.6788 13.98
68a -8.8440 74a 0.5973 1.02
68a -8.8440 75a 0.6835 1.24
69a -8.8199 73a -0.6788 1.26
70a -8.8009 72a -1.6966 1.32
70a -8.8009 73a -0.6788 30.06
70a -8.8009 75a 0.6835 2.31

18 singlet∆E (eV): 6.49Osc. strength : 2.39E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
63a -11.1956 72a -1.6966 47.45
63a -11.1956 73a -0.6788 5.03
63a -11.1956 77a 1.2819 1.07
65a -10.4144 73a -0.6788 1.23
66a -9.9999 72a -1.6966 1.21
68a -8.8440 73a -0.6788 10.6
70a -8.8009 73a -0.6788 4.2
70a -8.8009 75a 0.6835 3.04
71a -7.6490 77a 1.2819 12.82

19 singlet∆E (eV): 6.74Osc. strength : 2.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -11.3457 72a -1.6966 1.97
64a -11.1066 72a -1.6966 6.14
66a -9.9999 73a -0.6788 6.51
66a -9.9999 74a 0.5973 2.65
67a -9.8509 73a -0.6788 5.44
67a -9.8509 74a 0.5973 1.83
68a -8.8440 73a -0.6788 6.38
68a -8.8440 74a 0.5973 7.28
68a -8.8440 76a 0.9448 9.64
68a -8.8440 77a 1.2819 2.54

20 singlet∆E (eV): 6.77Osc. strength : 3.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -11.3457 72a -1.6966 4.38
62a -11.3457 73a -0.6788 1.1
63a -11.1956 72a -1.6966 1.32
64a -11.1066 72a -1.6966 11.82
66a -9.9999 73a -0.6788 6.33
66a -9.9999 74a 0.5973 2.23
67a -9.8509 73a -0.6788 3.86
67a -9.8509 74a 0.5973 1.86
68a -8.8440 73a -0.6788 3.83
68a -8.8440 74a 0.5973 8.51

21 singlet∆E (eV): 6.91Osc. strength : 7.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0983 72a -1.6966 1.38
59a -11.6917 72a -1.6966 10.96
59a -11.6917 73a -0.6788 2.03
60a -11.5735 72a -1.6966 9.15
61a -11.4897 73a -0.6788 1.83
62a -11.3457 72a -1.6966 15.02
62a -11.3457 73a -0.6788 5.03
62a -11.3457 76a 0.9448 1.12
64a -11.1066 72a -1.6966 22.05
66a -9.9999 73a -0.6788 2.97

22 singlet∆E (eV): 6.93Osc. strength : 1.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.5735 72a -1.6966 2.72
60a -11.5735 73a -0.6788 1.81
62a -11.3457 72a -1.6966 18.81
62a -11.3457 73a -0.6788 3.12
64a -11.1066 72a -1.6966 5.36
68a -8.8440 74a 0.5973 17.71
68a -8.8440 75a 0.6835 3.73
69a -8.8199 76a 0.9448 3.93
70a -8.8009 74a 0.5973 7.62
70a -8.8009 75a 0.6835 1.53

23 singlet∆E (eV): 6.99Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.6917 72a -1.6966 5.63
59a -11.6917 73a -0.6788 1.78
60a -11.5735 72a -1.6966 22.66
60a -11.5735 73a -0.6788 4.04
61a -11.4897 72a -1.6966 15.9
61a -11.4897 73a -0.6788 4.04
61a -11.4897 76a 0.9448 1.1
62a -11.3457 72a -1.6966 4.8
62a -11.3457 73a -0.6788 1.04
64a -11.1066 72a -1.6966 16.24

24 singlet∆E (eV): 7.05Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.6917 72a -1.6966 37.61
59a -11.6917 73a -0.6788 2.88
60a -11.5735 73a -0.6788 2.97
61a -11.4897 72a -1.6966 5.4
62a -11.3457 72a -1.6966 13.01
62a -11.3457 73a -0.6788 2.37
62a -11.3457 76a 0.9448 1.07
63a -11.1956 72a -1.6966 1.39
65a -10.4144 72a -1.6966 1.17
65a -10.4144 77a 1.2819 1.28

25 singlet∆E (eV): 7.05Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.6917 72a -1.6966 2.16
66a -9.9999 75a 0.6835 4.16
67a -9.8509 75a 0.6835 4.12
68a -8.8440 76a 0.9448 2.47
68a -8.8440 77a 1.2819 5.02
69a -8.8199 75a 0.6835 13.51
70a -8.8009 74a 0.5973 2.67
70a -8.8009 75a 0.6835 1.01
70a -8.8009 76a 0.9448 11.83
70a -8.8009 77a 1.2819 20.14

26 singlet∆E (eV): 7.08Osc. strength : 2.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.5735 73a -0.6788 1.41
61a -11.4897 72a -1.6966 26.61
61a -11.4897 73a -0.6788 1.78
62a -11.3457 72a -1.6966 1.47
64a -11.1066 72a -1.6966 31.09
68a -8.8440 74a 0.5973 1.16
68a -8.8440 75a 0.6835 2.07
70a -8.8009 75a 0.6835 11.81
71a -7.6490 76a 0.9448 2.37
71a -7.6490 77a 1.2819 5.53

27 singlet∆E (eV): 7.15Osc. strength : 1.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.2955 73a -0.6788 1.69
59a -11.6917 72a -1.6966 13.48
59a -11.6917 73a -0.6788 1.39
60a -11.5735 72a -1.6966 2.46
61a -11.4897 73a -0.6788 3.89
62a -11.3457 72a -1.6966 10.55
65a -10.4144 73a -0.6788 1.18
66a -9.9999 73a -0.6788 27.76
66a -9.9999 76a 0.9448 1.39
67a -9.8509 73a -0.6788 13.19

28 singlet∆E (eV): 7.34Osc. strength : 3.57E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.6917 72a -1.6966 1.65
60a -11.5735 72a -1.6966 7.87
61a -11.4897 72a -1.6966 6.86
61a -11.4897 73a -0.6788 1.44
69a -8.8199 76a 0.9448 3.75
69a -8.8199 77a 1.2819 1.47
71a -7.6490 76a 0.9448 1.01
71a -7.6490 78a 2.3470 52.63
71a -7.6490 80a 2.7832 3.37
71a -7.6490 81a 2.9757 3.44

29 singlet∆E (eV): 7.41Osc. strength : 3.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.6917 72a -1.6966 2.55
60a -11.5735 72a -1.6966 19.1
61a -11.4897 72a -1.6966 16.16
61a -11.4897 73a -0.6788 2.02
64a -11.1066 73a -0.6788 1.16
67a -9.8509 73a -0.6788 1.06
68a -8.8440 76a 0.9448 3.2
69a -8.8199 74a 0.5973 3.46
69a -8.8199 76a 0.9448 1.45
70a -8.8009 75a 0.6835 6.35

30 singlet∆E (eV): 7.55Osc. strength : 4.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0983 72a -1.6966 1.4
61a -11.4897 72a -1.6966 3.03
68a -8.8440 75a 0.6835 6.25
68a -8.8440 76a 0.9448 20.11
68a -8.8440 77a 1.2819 5.48
69a -8.8199 74a 0.5973 32.07
70a -8.8009 76a 0.9448 11.92
71a -7.6490 78a 2.3470 1.33

31 singlet∆E (eV): 7.59Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.5735 73a -0.6788 6.86
61a -11.4897 73a -0.6788 10.86
62a -11.3457 73a -0.6788 1.45
64a -11.1066 73a -0.6788 26
64a -11.1066 76a 0.9448 1.67
66a -9.9999 73a -0.6788 1.07
67a -9.8509 73a -0.6788 1.77
68a -8.8440 76a 0.9448 1.04
69a -8.8199 75a 0.6835 6.87
70a -8.8009 77a 1.2819 1.08

32 singlet∆E (eV): 7.63Osc. strength : 1.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.5735 72a -1.6966 2.75
60a -11.5735 73a -0.6788 2.92
61a -11.4897 72a -1.6966 2.38
61a -11.4897 73a -0.6788 4.5
64a -11.1066 73a -0.6788 5.33
68a -8.8440 74a 0.5973 2.87
69a -8.8199 76a 0.9448 9.77
70a -8.8009 74a 0.5973 1.36
71a -7.6490 79a 2.5573 41.05
71a -7.6490 80a 2.7832 5.09

33 singlet∆E (eV): 7.67Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0983 72a -1.6966 12.39
56a -12.8532 72a -1.6966 4.85
56a -12.8532 73a -0.6788 4.79
58a -12.2955 72a -1.6966 19
60a -11.5735 72a -1.6966 1.19
60a -11.5735 73a -0.6788 1.69
61a -11.4897 72a -1.6966 2.52
63a -11.1956 77a 1.2819 1.47
65a -10.4144 73a -0.6788 1.02
66a -9.9999 73a -0.6788 2.21

34 singlet∆E (eV): 7.68Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0983 72a -1.6966 4.86
56a -12.8532 72a -1.6966 2.91
56a -12.8532 73a -0.6788 1.26
58a -12.2955 72a -1.6966 5.42
60a -11.5735 72a -1.6966 3.62
61a -11.4897 72a -1.6966 1.16
61a -11.4897 73a -0.6788 3.12
63a -11.1956 75a 0.6835 1.34
66a -9.9999 73a -0.6788 1.44
66a -9.9999 75a 0.6835 1.99

35 singlet∆E (eV): 7.75Osc. strength : 4.19E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0983 72a -1.6966 2.11
59a -11.6917 75a 0.6835 2.6
63a -11.1956 75a 0.6835 10.84
64a -11.1066 73a -0.6788 3.2
65a -10.4144 75a 0.6835 3.96
66a -9.9999 75a 0.6835 7.81
66a -9.9999 77a 1.2819 1.99
67a -9.8509 75a 0.6835 1.21
67a -9.8509 76a 0.9448 1.59
68a -8.8440 74a 0.5973 1.41

36 singlet∆E (eV): 7.77Osc. strength : 3.94E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.2955 72a -1.6966 2.43
59a -11.6917 75a 0.6835 2.12
63a -11.1956 74a 0.5973 1.58
63a -11.1956 75a 0.6835 27.35
65a -10.4144 75a 0.6835 4.82
66a -9.9999 75a 0.6835 3.85
66a -9.9999 76a 0.9448 1.28
67a -9.8509 75a 0.6835 8.07
67a -9.8509 77a 1.2819 1.45
68a -8.8440 74a 0.5973 1.48

37 singlet∆E (eV): 7.86Osc. strength : 2.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
57a -12.6940 73a -0.6788 1.13
58a -12.2955 72a -1.6966 3.56
58a -12.2955 73a -0.6788 1.62
60a -11.5735 73a -0.6788 2.98
61a -11.4897 73a -0.6788 3.28
63a -11.1956 75a 0.6835 2.94
64a -11.1066 73a -0.6788 40.39
64a -11.1066 76a 0.9448 1.24
66a -9.9999 73a -0.6788 1.42
67a -9.8509 73a -0.6788 2.68

38 singlet∆E (eV): 7.88Osc. strength : 3.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4347 72a -1.6966 3.23
55a -13.0983 72a -1.6966 5.13
55a -13.0983 73a -0.6788 1.11
56a -12.8532 72a -1.6966 3.18
56a -12.8532 73a -0.6788 1.65
58a -12.2955 72a -1.6966 21.47
58a -12.2955 73a -0.6788 2.35
60a -11.5735 76a 0.9448 1.82
61a -11.4897 73a -0.6788 1.65
62a -11.3457 73a -0.6788 1.81

39 singlet∆E (eV): 7.93Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
62a -11.3457 73a -0.6788 1.06
62a -11.3457 74a 0.5973 18.06
62a -11.3457 75a 0.6835 1.25
67a -9.8509 74a 0.5973 3.18
68a -8.8440 74a 0.5973 11.97
68a -8.8440 75a 0.6835 3.21
68a -8.8440 76a 0.9448 2.14
69a -8.8199 74a 0.5973 3.25
70a -8.8009 74a 0.5973 32.72
70a -8.8009 75a 0.6835 9.77

40 singlet∆E (eV): 7.94Osc. strength : 4.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
61a -11.4897 74a 0.5973 1.7
62a -11.3457 73a -0.6788 2
62a -11.3457 74a 0.5973 42.76
62a -11.3457 75a 0.6835 2.21
66a -9.9999 74a 0.5973 2.32
67a -9.8509 74a 0.5973 3.81
67a -9.8509 75a 0.6835 1.16
68a -8.8440 74a 0.5973 8.16
68a -8.8440 75a 0.6835 3.05
69a -8.8199 74a 0.5973 1.44

41 singlet∆E (eV): 7.95Osc. strength : 4.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
58a -12.2955 72a -1.6966 1.08
59a -11.6917 75a 0.6835 3.98
65a -10.4144 75a 0.6835 2.13
67a -9.8509 75a 0.6835 1.81
68a -8.8440 75a 0.6835 47.5
68a -8.8440 77a 1.2819 2.42
68a -8.8440 78a 2.3470 1.53
69a -8.8199 75a 0.6835 4.22
69a -8.8199 76a 0.9448 1.03
70a -8.8009 74a 0.5973 15.62

42 singlet∆E (eV): 8.01Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0983 72a -1.6966 1.12
62a -11.3457 74a 0.5973 1.47
69a -8.8199 77a 1.2819 9.48
69a -8.8199 78a 2.3470 12.21
69a -8.8199 80a 2.7832 3.72
71a -7.6490 78a 2.3470 2.37
71a -7.6490 79a 2.5573 3.69
71a -7.6490 80a 2.7832 47.03
71a -7.6490 81a 2.9757 2.13

43 singlet∆E (eV): 8.08Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0983 72a -1.6966 8.2
57a -12.6940 72a -1.6966 1.14
59a -11.6917 75a 0.6835 1.29
60a -11.5735 73a -0.6788 2.2
60a -11.5735 74a 0.5973 16.48
60a -11.5735 76a 0.9448 1.33
61a -11.4897 73a -0.6788 2.62
61a -11.4897 74a 0.5973 14.05
65a -10.4144 74a 0.5973 3.28
65a -10.4144 75a 0.6835 1.03

44 singlet∆E (eV): 8.09Osc. strength : 3.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -8.8440 78a 2.3470 1.4
69a -8.8199 77a 1.2819 1.52
69a -8.8199 78a 2.3470 14.81
71a -7.6490 79a 2.5573 3.96
71a -7.6490 81a 2.9757 26.27
71a -7.6490 82a 3.0149 4.82
71a -7.6490 83a 3.0866 22.95
71a -7.6490 86a 3.7719 3.45

45 singlet∆E (eV): 8.10Osc. strength : 1.09E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
56a -12.8532 72a -1.6966 1.15
56a -12.8532 73a -0.6788 1.11
58a -12.2955 72a -1.6966 1.49
60a -11.5735 72a -1.6966 1.23
60a -11.5735 74a 0.5973 16.38
60a -11.5735 75a 0.6835 1.05
61a -11.4897 74a 0.5973 9.84
62a -11.3457 74a 0.5973 2.86
63a -11.1956 74a 0.5973 1.02
65a -10.4144 74a 0.5973 4.15

46 singlet∆E (eV): 8.13Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
59a -11.6917 74a 0.5973 1.45
59a -11.6917 75a 0.6835 20.23
60a -11.5735 75a 0.6835 2.45
61a -11.4897 73a -0.6788 1.83
63a -11.1956 75a 0.6835 15.54
65a -10.4144 75a 0.6835 6
67a -9.8509 75a 0.6835 8.55
68a -8.8440 75a 0.6835 2.17
68a -8.8440 77a 1.2819 2.13
68a -8.8440 78a 2.3470 6.28

47 singlet∆E (eV): 8.15Osc. strength : 8.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4347 72a -1.6966 1.15
55a -13.0983 72a -1.6966 14.23
56a -12.8532 73a -0.6788 2.66
57a -12.6940 72a -1.6966 1.54
59a -11.6917 75a 0.6835 1.68
60a -11.5735 72a -1.6966 1.29
60a -11.5735 73a -0.6788 3.04
60a -11.5735 74a 0.5973 2.17
61a -11.4897 73a -0.6788 1.13
61a -11.4897 74a 0.5973 2.24

48 singlet∆E (eV): 8.18Osc. strength : 2.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
55a -13.0983 72a -1.6966 3.93
56a -12.8532 72a -1.6966 2.58
59a -11.6917 75a 0.6835 5.05
60a -11.5735 73a -0.6788 2.02
60a -11.5735 74a 0.5973 1.72
61a -11.4897 73a -0.6788 5.4
62a -11.3457 73a -0.6788 3.14
63a -11.1956 75a 0.6835 6.3
64a -11.1066 73a -0.6788 1.46
65a -10.4144 75a 0.6835 1.89

49 singlet∆E (eV): 8.23Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
60a -11.5735 73a -0.6788 2.82
61a -11.4897 73a -0.6788 5.2
64a -11.1066 73a -0.6788 1.05
68a -8.8440 76a 0.9448 1.31
68a -8.8440 78a 2.3470 30.18
68a -8.8440 80a 2.7832 5.32
70a -8.8009 75a 0.6835 1.69
70a -8.8009 77a 1.2819 1.84
70a -8.8009 78a 2.3470 2.3
70a -8.8009 79a 2.5573 2.57

50 singlet∆E (eV): 8.26Osc. strength : 3.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
54a -13.4347 72a -1.6966 4.19
56a -12.8532 72a -1.6966 1.99
56a -12.8532 73a -0.6788 5.31
57a -12.6940 72a -1.6966 1.19
60a -11.5735 72a -1.6966 1.08
60a -11.5735 73a -0.6788 1.05
60a -11.5735 76a 0.9448 1.24
62a -11.3457 73a -0.6788 1.02
63a -11.1956 72a -1.6966 1.19
63a -11.1956 73a -0.6788 3.99

Final results

Total Energy -918.7112917 Eh
Final Single Point Energy -918.61773647
CPCM Dielectric -0.01700763 Eh
Nuclear Repulsion 1492.29474908 Eh
Dispersion correction -0.036928117 Eh

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