GENERAL INFO

Title: /Emission_properties SOC_Root_0_ground_state_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328084
Program: Orca 5.0 - STABLE
Author: Bandeira, Nuno
Formula: C14H13BrN4O4Re
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Re1 N13 2.229587
Re1 O28 2.147533
Re1 N7 2.129734
Re1 C6 1.922532
Re1 C14 1.902262
Re1 C17 1.900793
Br2 C15 1.867238
O3 C6 1.153817
O4 C17 1.156378
O5 C14 1.156042
N7 N8 1.345699
N7 C12 1.326463
N8 C16 1.397705
N8 C10 1.360050
C9 C12 1.407412
C9 C10 1.376773
C9 H20 1.087239
C10 H21 1.087276
C11 C16 1.389351
C11 C19 1.387432
C11 H22 1.089444
C12 H23 1.089055
N13 C16 1.349367
N13 C15 1.342055
C15 C18 1.389677
C18 C19 1.390443
C18 H24 1.090061
C19 H25 1.092225
N26 C34 1.449180
N26 C30 1.448939
N26 C27 1.317242
C27 O28 1.252696
C27 H29 1.103392
C30 H32 1.100653
C30 H31 1.100630
C30 H33 1.097403
C34 H35 1.100816
C34 H37 1.100571
C34 H36 1.095468

Solvation input

CPCM Dielectric -0.08809645Eh

Parameters:
Epsilon 38.3000
Refrac 1.4300
Epsilon function type CPCM

Radii (Å):
Re 2.4000
Br 2.2200
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -20346.71615019 Eh
Nuclear Repulsion 4764.45502016 Eh
Electronic Energy -25111.17117035 Eh
One Electron Energy -37426.93714886 Eh
Two Electron Energy 12315.76597851 Eh
Potential Energy -42974.63503526 Eh
Kinetic Energy 22627.91888507 Eh
Virial Ratio 1.89918637

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -10.43652 8.04041 -2.39611
y 45.33900 -40.56590 4.77310
z -56.23491 50.73314 -5.50177
μ [Debye] 19.48968

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 -747.738641 0.00 0 0.0000
1 singlet -747.615221 3.36 27087 369.181 2.40E-02 -1.85E-01 5.03E-01 -6.60E-02 5.40E-01
2 singlet -747.603426 3.68 29676 336.974 8.07E-02 -8.36E-01 3.93E-01 -2.04E-01 9.46E-01
3 singlet -747.600493 3.76 30320 329.820 1.70E-02 4.09E-01 -1.26E-01 4.51E-02 4.30E-01
4 singlet -747.589362 4.06 32763 305.228 2.34E-02 -3.48E-01 2.96E-01 -1.60E-01 4.85E-01
5 singlet -747.581803 4.27 34422 290.517 4.50E-02 6.10E-02 6.24E-01 -1.93E-01 6.56E-01
6 singlet -747.579563 4.33 34913 286.426 2.93E-03 -5.57E-02 3.77E-03 -1.56E-01 1.66E-01
7 singlet -747.574888 4.46 35939 278.249 6.73E-02 -4.10E-01 -6.68E-01 4.30E-02 7.85E-01
8 singlet -747.572867 4.51 36383 274.857 9.55E-02 -5.99E-01 -7.09E-01 -4.64E-02 9.30E-01
9 singlet -747.572299 4.53 36508 273.918 1.42E-01 6.54E-01 9.25E-01 -4.95E-02 1.13
10 singlet -747.564484 4.74 38223 261.626 2.13E-02 -2.70E-01 9.07E-02 3.19E-01 4.28E-01
11 singlet -747.562205 4.80 38723 258.247 1.65E-02 -2.53E-01 -2.51E-01 -1.14E-01 3.75E-01
12 singlet -747.559743 4.87 39263 254.693 3.38E-02 2.18E-01 -4.84E-01 -2.93E-02 5.32E-01
13 singlet -747.555284 4.99 40242 248.499 4.66E-02 5.70E-01 1.40E-01 -1.90E-01 6.17E-01
14 singlet -747.550192 5.13 41360 241.785 6.41E-02 4.61E-01 2.42E-01 4.89E-01 7.14E-01
15 singlet -747.545816 5.25 42320 236.297 1.65E-01 1.10 2.25E-01 8.23E-02 1.13
16 singlet -747.545113 5.27 42474 235.439 1.53E-01 2.84E-01 -6.51E-01 8.25E-01 1.08
17 singlet -747.540452 5.39 43497 229.902 2.58E-02 -4.18E-01 -1.17E-01 8.32E-02 4.42E-01
18 singlet -747.538780 5.44 43864 227.979 7.51E-03 -4.69E-04 2.00E-01 -1.26E-01 2.37E-01
19 singlet -747.535296 5.53 44629 224.073 6.34E-03 -2.08E-01 5.59E-02 3.74E-03 2.16E-01
20 singlet -747.534714 5.55 44756 223.434 3.83E-02 -1.98E-02 4.60E-01 2.64E-01 5.31E-01
21 singlet -747.534483 5.56 44807 223.180 5.24E-03 -1.85E-01 -3.22E-03 -6.52E-02 1.96E-01
22 singlet -747.532092 5.62 45332 220.597 5.35E-02 -2.55E-01 2.25E-01 5.22E-01 6.23E-01
23 singlet -747.530453 5.66 45692 218.861 4.11E-02 1.95E-01 -2.09E-01 4.62E-01 5.44E-01
24 singlet -747.530391 5.67 45705 218.795 1.81E-02 2.37E-01 9.76E-02 2.54E-01 3.61E-01
25 singlet -747.528742 5.71 46067 217.076 1.52E-02 -1.42E-01 2.90E-01 6.27E-02 3.29E-01
26 singlet -747.527199 5.75 46406 215.492 1.63E-02 -1.42E-01 8.98E-02 -2.95E-01 3.40E-01
27 singlet -747.524330 5.83 47036 212.607 1.26E-02 1.08E-01 -6.16E-02 -2.70E-01 2.97E-01
28 singlet -747.524034 5.84 47100 212.314 1.10E-02 2.07E-01 6.68E-02 1.72E-01 2.77E-01
29 singlet -747.521203 5.92 47722 209.550 9.59E-02 4.31E-01 6.85E-01 8.17E-02 8.13E-01
30 singlet -747.520505 5.94 47875 208.879 1.13E-02 -2.36E-01 -1.42E-01 -4.44E-02 2.79E-01
31 singlet -747.520077 5.95 47969 208.470 1.42E-02 3.68E-02 2.15E-01 -2.24E-01 3.13E-01
32 singlet -747.518241 6.00 48372 206.734 1.90E-02 5.79E-02 -1.39E-01 3.26E-01 3.59E-01
33 singlet -747.516926 6.03 48660 205.508 1.51E-01 -2.45E-01 -9.32E-01 3.13E-01 1.01
34 singlet -747.515904 6.06 48885 204.565 9.70E-03 8.94E-02 1.74E-01 -1.63E-01 2.55E-01
35 singlet -747.515262 6.08 49026 203.977 6.14E-02 5.08E-01 2.19E-01 3.26E-01 6.42E-01
36 singlet -747.514910 6.09 49103 203.655 1.05E-01 1.77E-01 7.04E-01 -4.26E-01 8.42E-01
37 singlet -747.512073 6.17 49726 201.105 1.82E-02 -2.10E-01 -1.87E-01 2.02E-01 3.47E-01
38 singlet -747.509999 6.22 50181 199.281 3.20E-02 6.04E-02 3.16E-01 3.26E-01 4.58E-01
39 singlet -747.509174 6.24 50362 198.565 2.16E-02 1.00E-01 2.42E-01 2.69E-01 3.76E-01
40 singlet -747.507577 6.29 50712 197.193 1.45E-02 -2.85E-02 1.86E-01 -2.41E-01 3.07E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.36Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
131a -7.0172 133a -2.4333 2.47
132a -6.7355 133a -2.4333 95.05

2 singlet∆E (eV): 3.68Osc. strength : 8.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 133a -2.4333 7.42
131a -7.0172 133a -2.4333 86.99
132a -6.7355 133a -2.4333 1.73

3 singlet∆E (eV): 3.76Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 133a -2.4333 89.97
130a -7.2207 136a -0.7260 1.16
131a -7.0172 133a -2.4333 6.99

4 singlet∆E (eV): 4.06Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 133a -2.4333 1.27
132a -6.7355 134a -1.8000 93.27
132a -6.7355 135a -1.0197 3.08

5 singlet∆E (eV): 4.27Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 133a -2.4333 30.18
131a -7.0172 134a -1.8000 63.3
131a -7.0172 135a -1.0197 1.3
132a -6.7355 134a -1.8000 1.19

6 singlet∆E (eV): 4.33Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
131a -7.0172 134a -1.8000 2.59
132a -6.7355 134a -1.8000 3.28
132a -6.7355 135a -1.0197 84.29
132a -6.7355 137a -0.4800 1.43

7 singlet∆E (eV): 4.46Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 133a -2.4333 16.04
131a -7.0172 134a -1.8000 1.32
131a -7.0172 135a -1.0197 44.35
132a -6.7355 135a -1.0197 2.8
132a -6.7355 136a -0.7260 28.38

8 singlet∆E (eV): 4.51Osc. strength : 9.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 133a -2.4333 19.46
130a -7.2207 134a -1.8000 53.82
130a -7.2207 135a -1.0197 5.51
131a -7.0172 134a -1.8000 13.78
132a -6.7355 136a -0.7260 1.98

9 singlet∆E (eV): 4.53Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 133a -2.4333 22.38
130a -7.2207 134a -1.8000 41.3
130a -7.2207 135a -1.0197 1.74
131a -7.0172 134a -1.8000 15.28
131a -7.0172 135a -1.0197 8.08
132a -6.7355 135a -1.0197 1.38
132a -6.7355 136a -0.7260 4.84

10 singlet∆E (eV): 4.74Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 136a -0.7260 12.96
131a -7.0172 135a -1.0197 21.04
131a -7.0172 136a -0.7260 25.53
131a -7.0172 141a 0.5358 1.21
132a -6.7355 136a -0.7260 28.94
132a -6.7355 138a -0.1506 1.72
132a -6.7355 140a 0.2787 2.11

11 singlet∆E (eV): 4.80Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.0974 133a -2.4333 1.39
130a -7.2207 135a -1.0197 38.78
130a -7.2207 136a -0.7260 10.09
131a -7.0172 136a -0.7260 34.67
132a -6.7355 136a -0.7260 4.54

12 singlet∆E (eV): 4.87Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.0974 133a -2.4333 94.64
131a -7.0172 136a -0.7260 1.19

13 singlet∆E (eV): 4.99Osc. strength : 4.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 135a -1.0197 24.61
130a -7.2207 136a -0.7260 5.13
130a -7.2207 141a 0.5358 1.34
131a -7.0172 135a -1.0197 9.48
131a -7.0172 136a -0.7260 23.64
131a -7.0172 140a 0.2787 4
132a -6.7355 136a -0.7260 5.94
132a -6.7355 137a -0.4800 10.74
132a -6.7355 139a 0.0135 1.15
132a -6.7355 140a 0.2787 3.01

14 singlet∆E (eV): 5.13Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 135a -1.0197 7.11
130a -7.2207 136a -0.7260 51.59
131a -7.0172 138a -0.1506 1.28
131a -7.0172 140a 0.2787 1.56
132a -6.7355 136a -0.7260 5.03
132a -6.7355 137a -0.4800 5.18
132a -6.7355 138a -0.1506 7.34
132a -6.7355 139a 0.0135 1.6
132a -6.7355 140a 0.2787 8.83

15 singlet∆E (eV): 5.25Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 133a -2.4333 1.44
127a -8.6624 133a -2.4333 4.71
129a -7.6305 133a -2.4333 1.89
129a -7.6305 134a -1.8000 60.29
129a -7.6305 135a -1.0197 1.83
131a -7.0172 137a -0.4800 6.27
131a -7.0172 138a -0.1506 1.09
132a -6.7355 137a -0.4800 13.36
132a -6.7355 141a 0.5358 1.72

16 singlet∆E (eV): 5.27Osc. strength : 1.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6624 133a -2.4333 3.82
129a -7.6305 134a -1.8000 13.16
130a -7.2207 135a -1.0197 4.44
130a -7.2207 136a -0.7260 2.12
130a -7.2207 137a -0.4800 2.59
131a -7.0172 135a -1.0197 1.3
131a -7.0172 136a -0.7260 4.4
131a -7.0172 139a 0.0135 1.23
131a -7.0172 140a 0.2787 4.99
132a -6.7355 135a -1.0197 1.6

17 singlet∆E (eV): 5.39Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 134a -1.8000 3.9
131a -7.0172 137a -0.4800 78.28
131a -7.0172 141a 0.5358 3.05
132a -6.7355 137a -0.4800 1.75
132a -6.7355 138a -0.1506 2.09
132a -6.7355 140a 0.2787 1.49

18 singlet∆E (eV): 5.44Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9714 133a -2.4333 3.08
127a -8.6624 133a -2.4333 75.98
128a -8.0974 134a -1.8000 7.3
129a -7.6305 134a -1.8000 6.18
129a -7.6305 135a -1.0197 1.35

19 singlet∆E (eV): 5.53Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9714 133a -2.4333 78.01
126a -8.9714 134a -1.8000 6.7
127a -8.6624 133a -2.4333 1.45
128a -8.0974 134a -1.8000 4.6
132a -6.7355 138a -0.1506 1.49
132a -6.7355 139a 0.0135 1.9

20 singlet∆E (eV): 5.55Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 1.1
126a -8.9714 133a -2.4333 4.8
130a -7.2207 136a -0.7260 2.28
130a -7.2207 138a -0.1506 2.17
130a -7.2207 140a 0.2787 3.74
131a -7.0172 137a -0.4800 2.03
131a -7.0172 140a 0.2787 1.98
131a -7.0172 141a 0.5358 4.23
132a -6.7355 136a -0.7260 1.9
132a -6.7355 138a -0.1506 13.58

21 singlet∆E (eV): 5.56Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9714 133a -2.4333 2.48
127a -8.6624 133a -2.4333 6.96
128a -8.0974 134a -1.8000 84.5
129a -7.6305 135a -1.0197 2.28

22 singlet∆E (eV): 5.62Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 1.06
129a -7.6305 135a -1.0197 4.54
130a -7.2207 137a -0.4800 1.41
130a -7.2207 141a 0.5358 1.18
131a -7.0172 137a -0.4800 1.86
132a -6.7355 136a -0.7260 2.34
132a -6.7355 137a -0.4800 4.41
132a -6.7355 138a -0.1506 48.29
132a -6.7355 139a 0.0135 16.38
132a -6.7355 141a 0.5358 9.73

23 singlet∆E (eV): 5.66Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 137a -0.4800 68.09
130a -7.2207 138a -0.1506 7.5
130a -7.2207 139a 0.0135 4.17
130a -7.2207 140a 0.2787 1.22
130a -7.2207 144a 1.1438 1.35
131a -7.0172 138a -0.1506 4.66
131a -7.0172 140a 0.2787 3.58

24 singlet∆E (eV): 5.67Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6624 133a -2.4333 1.03
128a -8.0974 134a -1.8000 1.21
129a -7.6305 134a -1.8000 2.59
129a -7.6305 135a -1.0197 76.17
129a -7.6305 137a -0.4800 1.26
129a -7.6305 139a 0.0135 3.57
131a -7.0172 138a -0.1506 1.15
132a -6.7355 138a -0.1506 2.64
132a -6.7355 141a 0.5358 1.22

25 singlet∆E (eV): 5.71Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 1.27
130a -7.2207 138a -0.1506 3.12
130a -7.2207 139a 0.0135 1.61
130a -7.2207 140a 0.2787 1.35
130a -7.2207 143a 0.9078 1.96
131a -7.0172 135a -1.0197 1.78
131a -7.0172 139a 0.0135 28.75
131a -7.0172 140a 0.2787 8.89
131a -7.0172 141a 0.5358 30.22
132a -6.7355 138a -0.1506 4.35

26 singlet∆E (eV): 5.75Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 1.58
130a -7.2207 137a -0.4800 4.52
130a -7.2207 138a -0.1506 16.98
130a -7.2207 139a 0.0135 3.01
130a -7.2207 140a 0.2787 20.87
131a -7.0172 135a -1.0197 1.03
131a -7.0172 138a -0.1506 2.23
131a -7.0172 139a 0.0135 13.69
131a -7.0172 141a 0.5358 2.67
132a -6.7355 138a -0.1506 3.84

27 singlet∆E (eV): 5.83Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 19.25
127a -8.6624 134a -1.8000 1.14
130a -7.2207 137a -0.4800 5.1
130a -7.2207 139a 0.0135 3.02
130a -7.2207 140a 0.2787 4.43
130a -7.2207 141a 0.5358 2.32
131a -7.0172 138a -0.1506 48.37
131a -7.0172 142a 0.8147 1.15
132a -6.7355 143a 0.9078 1.75

28 singlet∆E (eV): 5.84Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 137a -0.4800 1.51
130a -7.2207 138a -0.1506 6.02
130a -7.2207 139a 0.0135 1.71
131a -7.0172 140a 0.2787 1.04
131a -7.0172 141a 0.5358 1.79
132a -6.7355 135a -1.0197 1.16
132a -6.7355 137a -0.4800 3.88
132a -6.7355 139a 0.0135 22.48
132a -6.7355 141a 0.5358 48.34
132a -6.7355 142a 0.8147 1.03

29 singlet∆E (eV): 5.92Osc. strength : 9.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 46.71
126a -8.9714 133a -2.4333 1.72
127a -8.6624 134a -1.8000 3.48
130a -7.2207 137a -0.4800 2.66
130a -7.2207 138a -0.1506 3.61
130a -7.2207 139a 0.0135 1.65
130a -7.2207 142a 0.8147 1.02
130a -7.2207 143a 0.9078 2.71
131a -7.0172 138a -0.1506 7.05
131a -7.0172 141a 0.5358 2.08

30 singlet∆E (eV): 5.94Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 11.62
127a -8.6624 134a -1.8000 1.38
130a -7.2207 138a -0.1506 11.92
130a -7.2207 142a 0.8147 1.07
130a -7.2207 143a 0.9078 1.76
131a -7.0172 138a -0.1506 2.3
131a -7.0172 139a 0.0135 1.94
131a -7.0172 140a 0.2787 2.38
131a -7.0172 142a 0.8147 1.36
132a -6.7355 139a 0.0135 5.79

31 singlet∆E (eV): 5.95Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
124a -9.4394 133a -2.4333 2.96
125a -9.1509 133a -2.4333 3.97
127a -8.6624 134a -1.8000 2.76
130a -7.2207 139a 0.0135 6.85
130a -7.2207 140a 0.2787 7.49
130a -7.2207 141a 0.5358 5.76
130a -7.2207 143a 0.9078 2.74
131a -7.0172 137a -0.4800 2.85
131a -7.0172 138a -0.1506 3.33
131a -7.0172 140a 0.2787 22.68

32 singlet∆E (eV): 6.00Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 2.3
130a -7.2207 137a -0.4800 2.5
130a -7.2207 139a 0.0135 2.22
130a -7.2207 143a 0.9078 1.36
131a -7.0172 138a -0.1506 7.75
131a -7.0172 139a 0.0135 11.16
131a -7.0172 140a 0.2787 10.28
131a -7.0172 141a 0.5358 4.64
132a -6.7355 140a 0.2787 5.82
132a -6.7355 142a 0.8147 3.97

33 singlet∆E (eV): 6.03Osc. strength : 1.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 134a -1.8000 1.99
127a -8.6624 134a -1.8000 58.97
129a -7.6305 135a -1.0197 1.33
129a -7.6305 136a -0.7260 19.92
130a -7.2207 138a -0.1506 1.15
130a -7.2207 139a 0.0135 1.49
131a -7.0172 138a -0.1506 1.01
132a -6.7355 142a 0.8147 2.03

34 singlet∆E (eV): 6.06Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9714 133a -2.4333 5.74
126a -8.9714 134a -1.8000 73.92
127a -8.6624 134a -1.8000 1.05
129a -7.6305 136a -0.7260 10.09
130a -7.2207 139a 0.0135 2.04
130a -7.2207 140a 0.2787 1.97

35 singlet∆E (eV): 6.08Osc. strength : 6.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 133a -2.4333 5.25
124a -9.4394 133a -2.4333 49.39
126a -8.9714 134a -1.8000 3.96
127a -8.6624 134a -1.8000 5.05
129a -7.6305 136a -0.7260 28.45

36 singlet∆E (eV): 6.09Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 133a -2.4333 5.63
124a -9.4394 133a -2.4333 31.19
126a -8.9714 134a -1.8000 3.63
127a -8.6624 134a -1.8000 12.37
129a -7.6305 136a -0.7260 36.87
130a -7.2207 139a 0.0135 1.42

37 singlet∆E (eV): 6.17Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9714 134a -1.8000 4.64
128a -8.0974 135a -1.0197 1.92
130a -7.2207 138a -0.1506 25.67
130a -7.2207 139a 0.0135 24.23
130a -7.2207 140a 0.2787 12.79
130a -7.2207 142a 0.8147 2.17
131a -7.0172 139a 0.0135 6.24
131a -7.0172 140a 0.2787 2.55
131a -7.0172 141a 0.5358 10.05
132a -6.7355 142a 0.8147 1.14

38 singlet∆E (eV): 6.22Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.0974 135a -1.0197 89.24
130a -7.2207 139a 0.0135 1.74
130a -7.2207 141a 0.5358 1.17

39 singlet∆E (eV): 6.24Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 138a -0.1506 9.53
130a -7.2207 139a 0.0135 6.09
130a -7.2207 140a 0.2787 5.47
130a -7.2207 141a 0.5358 1.76
130a -7.2207 142a 0.8147 2.46
130a -7.2207 143a 0.9078 13.99
131a -7.0172 139a 0.0135 16.34
131a -7.0172 140a 0.2787 6.86
131a -7.0172 141a 0.5358 21.99
131a -7.0172 142a 0.8147 1.33

40 singlet∆E (eV): 6.29Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 134a -1.8000 1.36
128a -8.0974 135a -1.0197 2.15
129a -7.6305 137a -0.4800 1.69
130a -7.2207 139a 0.0135 6.48
130a -7.2207 140a 0.2787 6.66
130a -7.2207 141a 0.5358 1.38
130a -7.2207 143a 0.9078 2.43
131a -7.0172 140a 0.2787 2.53
131a -7.0172 142a 0.8147 5.61
131a -7.0172 143a 0.9078 21.25

TRIPLET

1 triplet∆E (eV): 3.13Osc. strength : 2.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.0974 133a -2.4333 1.33
132a -6.7355 133a -2.4333 89.46
132a -6.7355 136a -0.7260 1.84

2 triplet∆E (eV): 3.34Osc. strength : 8.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 133a -2.4333 1.09
129a -7.6305 133a -2.4333 13.09
129a -7.6305 134a -1.8000 4.08
131a -7.0172 133a -2.4333 73.14
131a -7.0172 136a -0.7260 1.33
132a -6.7355 133a -2.4333 1.38

3 triplet∆E (eV): 3.56Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 133a -2.4333 75.94
130a -7.2207 133a -2.4333 1.71
131a -7.0172 133a -2.4333 15.28

4 triplet∆E (eV): 3.69Osc. strength : 2.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 133a -2.4333 1.55
130a -7.2207 133a -2.4333 90.4
130a -7.2207 136a -0.7260 3.08

5 triplet∆E (eV): 3.80Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
122a -10.3711 134a -1.8000 2.02
127a -8.6624 133a -2.4333 2.25
129a -7.6305 133a -2.4333 1.58
129a -7.6305 134a -1.8000 72.4
131a -7.0172 133a -2.4333 3.41
131a -7.0172 134a -1.8000 1.09
132a -6.7355 134a -1.8000 6.66

6 triplet∆E (eV): 3.88Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 1.55
127a -8.6624 133a -2.4333 1.03
128a -8.0974 133a -2.4333 2.14
128a -8.0974 134a -1.8000 1.12
129a -7.6305 134a -1.8000 5.45
131a -7.0172 135a -1.0197 1.43
132a -6.7355 133a -2.4333 2.08
132a -6.7355 134a -1.8000 56.09
132a -6.7355 135a -1.0197 15.21
132a -6.7355 136a -0.7260 4.44

7 triplet∆E (eV): 4.02Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 1.43
127a -8.6624 133a -2.4333 2.18
128a -8.0974 133a -2.4333 2.85
129a -7.6305 134a -1.8000 1.01
130a -7.2207 135a -1.0197 4.97
131a -7.0172 134a -1.8000 1.72
131a -7.0172 135a -1.0197 6.46
132a -6.7355 134a -1.8000 7.22
132a -6.7355 135a -1.0197 54.97
132a -6.7355 136a -0.7260 5.19

8 triplet∆E (eV): 4.11Osc. strength : 9.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 134a -1.8000 1.62
130a -7.2207 136a -0.7260 1.21
131a -7.0172 134a -1.8000 16.18
131a -7.0172 135a -1.0197 46.81
131a -7.0172 139a 0.0135 1.61
132a -6.7355 133a -2.4333 1.07
132a -6.7355 134a -1.8000 1.15
132a -6.7355 135a -1.0197 4.24
132a -6.7355 136a -0.7260 18.12
132a -6.7355 140a 0.2787 1.52

9 triplet∆E (eV): 4.20Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 135a -1.0197 2.71
131a -7.0172 134a -1.8000 15.59
131a -7.0172 135a -1.0197 4.67
132a -6.7355 134a -1.8000 10.67
132a -6.7355 135a -1.0197 4.9
132a -6.7355 136a -0.7260 53.9
132a -6.7355 140a 0.2787 1.15

10 triplet∆E (eV): 4.26Osc. strength : 2.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 134a -1.8000 1.97
130a -7.2207 135a -1.0197 12.74
131a -7.0172 133a -2.4333 2.98
131a -7.0172 134a -1.8000 35.04
131a -7.0172 135a -1.0197 18.61
131a -7.0172 136a -0.7260 11.23
131a -7.0172 138a -0.1506 2.29
132a -6.7355 135a -1.0197 3.28
132a -6.7355 136a -0.7260 4.32

11 triplet∆E (eV): 4.30Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
129a -7.6305 134a -1.8000 1.2
130a -7.2207 134a -1.8000 9.5
130a -7.2207 135a -1.0197 38.86
130a -7.2207 136a -0.7260 5.27
130a -7.2207 140a 0.2787 1.26
131a -7.0172 134a -1.8000 21.46
131a -7.0172 135a -1.0197 7.43
131a -7.0172 136a -0.7260 5.15
132a -6.7355 135a -1.0197 2.87

12 triplet∆E (eV): 4.38Osc. strength : 3.38E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 3.36
125a -9.1509 134a -1.8000 1.34
127a -8.6624 133a -2.4333 17.78
127a -8.6624 134a -1.8000 3.54
127a -8.6624 138a -0.1506 1.03
128a -8.0974 133a -2.4333 38.1
128a -8.0974 134a -1.8000 3.65
131a -7.0172 134a -1.8000 1.26
132a -6.7355 133a -2.4333 2.85
132a -6.7355 134a -1.8000 14.63

13 triplet∆E (eV): 4.49Osc. strength : 4.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 133a -2.4333 2.33
130a -7.2207 134a -1.8000 26.85
130a -7.2207 135a -1.0197 3.08
131a -7.0172 135a -1.0197 1.82
131a -7.0172 136a -0.7260 52.52
131a -7.0172 138a -0.1506 1.09
131a -7.0172 143a 0.9078 1.33
132a -6.7355 135a -1.0197 2.5

14 triplet∆E (eV): 4.55Osc. strength : 6.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.0974 137a -0.4800 1.74
129a -7.6305 134a -1.8000 1.19
130a -7.2207 134a -1.8000 54.56
130a -7.2207 135a -1.0197 21.93
131a -7.0172 136a -0.7260 9.65
132a -6.7355 135a -1.0197 1.47
132a -6.7355 137a -0.4800 1.95

15 triplet∆E (eV): 4.62Osc. strength : 1.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6624 137a -0.4800 1.38
128a -8.0974 135a -1.0197 1.01
128a -8.0974 137a -0.4800 20.55
128a -8.0974 138a -0.1506 5.65
130a -7.2207 134a -1.8000 2.75
130a -7.2207 135a -1.0197 1.3
130a -7.2207 137a -0.4800 6.1
131a -7.0172 137a -0.4800 1.01
132a -6.7355 137a -0.4800 46.5
132a -6.7355 138a -0.1506 1.96

16 triplet∆E (eV): 4.75Osc. strength : 1.53E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 133a -2.4333 2.98
130a -7.2207 135a -1.0197 3.6
130a -7.2207 136a -0.7260 79.02
130a -7.2207 138a -0.1506 1.77
131a -7.0172 135a -1.0197 1.78
131a -7.0172 136a -0.7260 2.25

17 triplet∆E (eV): 4.81Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
122a -10.3711 133a -2.4333 2.01
123a -9.7299 133a -2.4333 8.2
123a -9.7299 134a -1.8000 2.14
124a -9.4394 133a -2.4333 2.12
125a -9.1509 133a -2.4333 11.94
127a -8.6624 133a -2.4333 40.47
128a -8.0974 133a -2.4333 7.7
129a -7.6305 134a -1.8000 1.11
129a -7.6305 135a -1.0197 2
129a -7.6305 137a -0.4800 1.16

18 triplet∆E (eV): 4.88Osc. strength : 7.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
121a -10.4349 133a -2.4333 1.57
122a -10.3711 133a -2.4333 2.29
122a -10.3711 134a -1.8000 1.27
123a -9.7299 133a -2.4333 24.8
123a -9.7299 134a -1.8000 1.16
124a -9.4394 133a -2.4333 11.29
125a -9.1509 133a -2.4333 3.69
125a -9.1509 134a -1.8000 2.41
125a -9.1509 138a -0.1506 1
126a -8.9714 133a -2.4333 1.63

19 triplet∆E (eV): 5.03Osc. strength : 6.34E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 2.89
127a -8.6624 137a -0.4800 1.58
128a -8.0974 134a -1.8000 1.01
128a -8.0974 137a -0.4800 14.56
128a -8.0974 138a -0.1506 2.5
130a -7.2207 139a 0.0135 1.43
130a -7.2207 141a 0.5358 7.7
131a -7.0172 143a 0.9078 1.72
132a -6.7355 137a -0.4800 15.13
132a -6.7355 138a -0.1506 7

20 triplet∆E (eV): 5.07Osc. strength : 3.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 133a -2.4333 2.13
124a -9.4394 133a -2.4333 1.46
125a -9.1509 133a -2.4333 11.27
127a -8.6624 133a -2.4333 5.83
127a -8.6624 134a -1.8000 5.55
128a -8.0974 133a -2.4333 41.24
128a -8.0974 134a -1.8000 5.83
132a -6.7355 137a -0.4800 1.33
132a -6.7355 138a -0.1506 10.13

21 triplet∆E (eV): 5.12Osc. strength : 5.24E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 137a -0.4800 3.26
130a -7.2207 139a 0.0135 2.97
130a -7.2207 141a 0.5358 10.26
131a -7.0172 137a -0.4800 3.29
131a -7.0172 143a 0.9078 3.49
132a -6.7355 136a -0.7260 1.23
132a -6.7355 137a -0.4800 1.23
132a -6.7355 138a -0.1506 14.24
132a -6.7355 139a 0.0135 17.2
132a -6.7355 140a 0.2787 23.49

22 triplet∆E (eV): 5.17Osc. strength : 5.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 2.97
128a -8.0974 133a -2.4333 2.14
128a -8.0974 134a -1.8000 1.02
130a -7.2207 137a -0.4800 8.26
130a -7.2207 139a 0.0135 4.78
130a -7.2207 140a 0.2787 1.71
130a -7.2207 141a 0.5358 26.36
131a -7.0172 137a -0.4800 1.15
131a -7.0172 142a 0.8147 2.11
131a -7.0172 143a 0.9078 6.18

23 triplet∆E (eV): 5.24Osc. strength : 4.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 139a 0.0135 1.67
130a -7.2207 141a 0.5358 4.63
130a -7.2207 143a 0.9078 2.91
131a -7.0172 137a -0.4800 47.86
131a -7.0172 138a -0.1506 1
131a -7.0172 139a 0.0135 3.45
131a -7.0172 141a 0.5358 23.74
131a -7.0172 143a 0.9078 2.74
132a -6.7355 141a 0.5358 1.13

24 triplet∆E (eV): 5.33Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 137a -0.4800 2.08
130a -7.2207 138a -0.1506 1.83
130a -7.2207 140a 0.2787 1.16
130a -7.2207 142a 0.8147 1.09
131a -7.0172 136a -0.7260 2.36
131a -7.0172 138a -0.1506 20.86
131a -7.0172 139a 0.0135 3.47
131a -7.0172 140a 0.2787 41.41
131a -7.0172 141a 0.5358 3.05
131a -7.0172 143a 0.9078 1.01

25 triplet∆E (eV): 5.40Osc. strength : 1.52E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 133a -2.4333 1.19
125a -9.1509 133a -2.4333 1.51
125a -9.1509 139a 0.0135 1.12
126a -8.9714 133a -2.4333 1.2
127a -8.6624 133a -2.4333 1.75
127a -8.6624 135a -1.0197 1.37
127a -8.6624 139a 0.0135 1.71
129a -7.6305 135a -1.0197 46.97
129a -7.6305 139a 0.0135 10.82
131a -7.0172 137a -0.4800 4.59

26 triplet∆E (eV): 5.42Osc. strength : 1.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 134a -1.8000 1.7
126a -8.9714 133a -2.4333 6.68
129a -7.6305 135a -1.0197 9.81
129a -7.6305 139a 0.0135 1.06
130a -7.2207 137a -0.4800 3.03
131a -7.0172 135a -1.0197 1.4
131a -7.0172 137a -0.4800 9.24
131a -7.0172 138a -0.1506 6.88
131a -7.0172 139a 0.0135 10.96
131a -7.0172 141a 0.5358 10.84

27 triplet∆E (eV): 5.45Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9714 133a -2.4333 67.86
126a -8.9714 134a -1.8000 11.49
129a -7.6305 135a -1.0197 1.45
129a -7.6305 139a 0.0135 1.14
131a -7.0172 137a -0.4800 1.89

28 triplet∆E (eV): 5.47Osc. strength : 1.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
122a -10.3711 133a -2.4333 1.14
123a -9.7299 133a -2.4333 4.43
123a -9.7299 134a -1.8000 3.73
125a -9.1509 134a -1.8000 1.36
127a -8.6624 133a -2.4333 7.35
127a -8.6624 134a -1.8000 1.74
128a -8.0974 134a -1.8000 17
129a -7.6305 137a -0.4800 1.31
129a -7.6305 138a -0.1506 2.87
130a -7.2207 136a -0.7260 1.09

29 triplet∆E (eV): 5.50Osc. strength : 9.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
122a -10.3711 133a -2.4333 1.1
123a -9.7299 133a -2.4333 4.23
123a -9.7299 134a -1.8000 2.1
125a -9.1509 134a -1.8000 2.21
126a -8.9714 133a -2.4333 2.95
127a -8.6624 133a -2.4333 6.83
127a -8.6624 134a -1.8000 4.23
128a -8.0974 134a -1.8000 17.38
128a -8.0974 137a -0.4800 1.07
129a -7.6305 137a -0.4800 2.62

30 triplet∆E (eV): 5.57Osc. strength : 1.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 133a -2.4333 3.48
125a -9.1509 133a -2.4333 23.96
125a -9.1509 134a -1.8000 2.85
126a -8.9714 133a -2.4333 1.65
127a -8.6624 134a -1.8000 7.81
128a -8.0974 134a -1.8000 29.62
129a -7.6305 137a -0.4800 1.16
129a -7.6305 138a -0.1506 1.88
130a -7.2207 139a 0.0135 1.41
131a -7.0172 139a 0.0135 1.81

31 triplet∆E (eV): 5.59Osc. strength : 1.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 134a -1.8000 1.82
125a -9.1509 133a -2.4333 2.63
125a -9.1509 134a -1.8000 1.28
128a -8.0974 134a -1.8000 10.85
128a -8.0974 137a -0.4800 1.67
129a -7.6305 137a -0.4800 1.61
129a -7.6305 138a -0.1506 2
130a -7.2207 139a 0.0135 3.02
130a -7.2207 141a 0.5358 1.89
131a -7.0172 136a -0.7260 1.61

32 triplet∆E (eV): 5.61Osc. strength : 1.90E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
130a -7.2207 137a -0.4800 11.54
130a -7.2207 138a -0.1506 29.35
130a -7.2207 139a 0.0135 10.4
130a -7.2207 140a 0.2787 21.9
130a -7.2207 141a 0.5358 1.9
130a -7.2207 144a 1.1438 1.14
131a -7.0172 138a -0.1506 1.23
131a -7.0172 141a 0.5358 1.12
132a -6.7355 139a 0.0135 6.08

33 triplet∆E (eV): 5.65Osc. strength : 1.51E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
127a -8.6624 134a -1.8000 1.1
130a -7.2207 137a -0.4800 22.55
130a -7.2207 138a -0.1506 3.27
130a -7.2207 140a 0.2787 5.99
130a -7.2207 141a 0.5358 1.08
131a -7.0172 139a 0.0135 1.51
131a -7.0172 142a 0.8147 4.06
131a -7.0172 143a 0.9078 13.27
132a -6.7355 137a -0.4800 1.39
132a -6.7355 138a -0.1506 12.23

34 triplet∆E (eV): 5.70Osc. strength : 9.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 133a -2.4333 3.96
123a -9.7299 134a -1.8000 19.68
123a -9.7299 138a -0.1506 1.2
124a -9.4394 133a -2.4333 1.63
124a -9.4394 134a -1.8000 6.41
125a -9.1509 133a -2.4333 6.38
125a -9.1509 134a -1.8000 2.19
127a -8.6624 134a -1.8000 25.97
129a -7.6305 136a -0.7260 2.37
129a -7.6305 137a -0.4800 1.31

35 triplet∆E (eV): 5.71Osc. strength : 6.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
126a -8.9714 135a -1.0197 3.07
126a -8.9714 139a 0.0135 2.28
127a -8.6624 134a -1.8000 1.9
128a -8.0974 137a -0.4800 1.26
130a -7.2207 135a -1.0197 1.33
130a -7.2207 137a -0.4800 5.18
130a -7.2207 139a 0.0135 8.84
130a -7.2207 140a 0.2787 11.14
130a -7.2207 141a 0.5358 1.12
131a -7.0172 137a -0.4800 2.38

36 triplet∆E (eV): 5.75Osc. strength : 1.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
125a -9.1509 133a -2.4333 1.11
126a -8.9714 135a -1.0197 2.44
126a -8.9714 139a 0.0135 2.74
130a -7.2207 138a -0.1506 1.65
130a -7.2207 140a 0.2787 5.58
130a -7.2207 141a 0.5358 8.63
131a -7.0172 139a 0.0135 6.71
131a -7.0172 142a 0.8147 3.34
131a -7.0172 143a 0.9078 9.44
132a -6.7355 137a -0.4800 2.91

37 triplet∆E (eV): 5.79Osc. strength : 1.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
128a -8.0974 135a -1.0197 1.99
128a -8.0974 137a -0.4800 16.49
128a -8.0974 138a -0.1506 2.08
130a -7.2207 137a -0.4800 9.59
130a -7.2207 140a 0.2787 5.21
132a -6.7355 137a -0.4800 8.82
132a -6.7355 138a -0.1506 5.37
132a -6.7355 139a 0.0135 1.22
132a -6.7355 140a 0.2787 3.36
132a -6.7355 141a 0.5358 4.52

38 triplet∆E (eV): 5.83Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
123a -9.7299 134a -1.8000 1.76
124a -9.4394 133a -2.4333 1.71
124a -9.4394 137a -0.4800 1.47
125a -9.1509 133a -2.4333 2.85
130a -7.2207 143a 0.9078 1.02
131a -7.0172 137a -0.4800 1.5
131a -7.0172 138a -0.1506 17.68
131a -7.0172 140a 0.2787 6.45
131a -7.0172 141a 0.5358 1.14
131a -7.0172 143a 0.9078 12.87

39 triplet∆E (eV): 5.86Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
124a -9.4394 133a -2.4333 3.2
124a -9.4394 137a -0.4800 1.1
125a -9.1509 133a -2.4333 3.03
127a -8.6624 134a -1.8000 4.05
131a -7.0172 138a -0.1506 22.54
131a -7.0172 139a 0.0135 4.81
131a -7.0172 140a 0.2787 15.39
131a -7.0172 142a 0.8147 3.77
132a -6.7355 138a -0.1506 1.63
132a -6.7355 141a 0.5358 1.34

40 triplet∆E (eV): 5.95Osc. strength : 1.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
121a -10.4349 133a -2.4333 2.45
123a -9.7299 133a -2.4333 4.94
123a -9.7299 134a -1.8000 10.34
124a -9.4394 133a -2.4333 35
124a -9.4394 134a -1.8000 3.5
125a -9.1509 133a -2.4333 2.03
126a -8.9714 134a -1.8000 2.62
127a -8.6624 134a -1.8000 3.87
127a -8.6624 135a -1.0197 1.3
127a -8.6624 142a 0.8147 1.8

Final results

Total Energy -20346.71615019 Eh
Final Single Point Energy -20346.77227315
CPCM Dielectric -0.08809645 Eh
Nuclear Repulsion 4764.45502016 Eh

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