GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Closed_1_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321337
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C20H12O7
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H14 0.965452
O1 C2 1.335509
C2 C9 1.495369
C2 O3 1.199759
C4 H39 1.092202
C4 C19 1.488531
C4 C28 1.548531
C4 C5 1.514017
C5 C10 1.387355
C5 C6 1.391454
C6 C7 1.381313
C6 H11 1.082675
C7 C8 1.392421
C7 H12 1.081094
C8 C15 1.481495
C8 C9 1.395276
C9 C10 1.386622
C10 H13 1.083668
C15 O16 1.202292
C15 O17 1.343401
O17 H18 0.964507
C19 C21 1.346953
C19 C20 1.463318
C20 O25 1.189639
C20 O23 1.393719
C21 C22 1.485125
C21 C26 1.421835
C22 O24 1.188318
C22 O23 1.374492
C26 C27 1.359458
C26 H33 1.082245
C27 C30 1.431085
C27 C28 1.516584
C28 H38 1.106478
C28 C29 1.491101
C29 C32 1.335587
C29 H37 1.084068
C30 H34 1.083850
C30 C31 1.349806
C31 C32 1.443965
C31 H35 1.083268
C32 H36 1.082730

Total SCF energy

Value Units
Total Energy -1294.99578190 Eh
Nuclear Repulsion 2382.02923617 Eh
Electronic Energy -3677.02501808 Eh
One Electron Energy -6501.50789438 Eh
Two Electron Energy 2824.48287630 Eh
Potential Energy -2584.59095112 Eh
Kinetic Energy 1289.59516921 Eh
Virial Ratio 2.00418784

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.35346 7.56853 -1.78493
y -1.67056 1.30094 -0.36962
z 11.52271 -10.13391 1.38880
μ [Debye] 5.82474

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS Singlet -47.590893 0.00 0 0.0000
1 singlet -47.488030 2.80 22576 442.957 2.43E-01 1.04 4.31E-01 -1.50 1.88
2 singlet -47.457851 3.62 29199 342.480 7.05E-03 1.00E-02 2.61E-01 1.04E-01 2.81E-01
3 singlet -47.452582 3.76 30356 329.432 5.23E-03 1.05E-01 -1.22E-01 1.74E-01 2.38E-01
4 singlet -47.450200 3.83 30878 323.854 3.35E-02 1.36E-01 5.06E-01 -2.87E-01 5.98E-01
5 singlet -47.444638 3.98 32099 311.540 7.91E-03 1.45E-01 1.80E-01 1.65E-01 2.84E-01
6 singlet -47.443461 4.01 32357 309.052 4.34E-02 -2.90E-02 6.04E-01 -2.74E-01 6.64E-01
7 singlet -47.431764 4.33 34925 286.334 2.42E-03 -6.36E-02 -1.04E-01 8.94E-02 1.51E-01
8 singlet -47.424986 4.51 36412 274.636 8.46E-02 -4.17E-01 7.65E-01 -7.74E-02 8.74E-01
9 singlet -47.421527 4.61 37171 269.027 5.77E-03 -5.40E-02 -2.19E-01 -1.38E-02 2.26E-01
10 singlet -47.421060 4.62 37274 268.287 8.13E-03 1.51E-01 -2.20E-01 1.07E-02 2.68E-01
11 singlet -47.419764 4.66 37558 266.256 4.24E-02 4.51E-01 -4.02E-01 -7.71E-02 6.09E-01
12 singlet -47.412253 4.86 39207 255.061 3.61E-02 -4.10E-01 3.40E-01 -1.37E-01 5.50E-01
13 singlet -47.407357 4.99 40281 248.257 1.02E-02 3.75E-02 -2.77E-01 -7.14E-02 2.88E-01
14 singlet -47.399183 5.22 42075 237.671 5.49E-02 -1.70E-01 -5.92E-01 -2.24E-01 6.55E-01
15 singlet -47.398954 5.22 42126 237.388 9.40E-03 9.52E-02 1.30E-01 2.17E-01 2.71E-01
16 singlet -47.395570 5.31 42868 233.276 6.75E-03 4.02E-02 -1.62E-01 -1.54E-01 2.27E-01
17 singlet -47.395280 5.32 42932 232.930 1.06E-02 1.85E-01 -1.57E-01 -1.49E-01 2.85E-01
18 singlet -47.390796 5.44 43916 227.710 1.59E-02 1.11E-01 2.89E-01 -1.54E-01 3.46E-01
19 singlet -47.389738 5.47 44148 226.512 1.84E-03 -3.36E-03 3.64E-02 -1.11E-01 1.17E-01
20 singlet -47.388003 5.52 44529 224.575 5.59E-02 -1.38E-01 -5.61E-01 -2.81E-01 6.43E-01
21 singlet -47.385416 5.59 45097 221.748 1.02E-01 1.30E-01 -7.90E-01 -3.21E-01 8.63E-01
22 singlet -47.383602 5.64 45495 219.807 9.22E-02 7.62E-01 -2.78E-01 9.25E-02 8.17E-01
23 singlet -47.381549 5.70 45945 217.652 2.16E-02 -9.63E-02 -3.27E-01 -1.97E-01 3.94E-01
24 singlet -47.377075 5.82 46927 213.098 6.16E-02 2.78E-01 -5.10E-01 -3.06E-01 6.57E-01
25 singlet -47.376429 5.84 47069 212.456 1.49E-02 -1.73E-01 1.35E-01 2.36E-01 3.22E-01
26 singlet -47.374262 5.89 47545 210.330 2.60E-03 -5.43E-02 2.69E-02 -1.19E-01 1.34E-01
27 singlet -47.373904 5.90 47623 209.984 6.17E-02 -2.26E-01 -4.57E-01 -4.07E-01 6.53E-01
28 singlet -47.372358 5.95 47963 208.498 6.33E-03 -1.88E-01 -3.13E-03 -8.95E-02 2.08E-01
29 singlet -47.368784 6.04 48747 205.143 3.15E-02 -2.46E-01 -3.05E-01 2.41E-01 4.61E-01
30 singlet -47.367483 6.08 49033 203.948 5.54E-03 -4.47E-02 -1.55E-01 -1.05E-01 1.93E-01
31 singlet -47.365880 6.12 49384 202.495 8.48E-03 -1.95E-01 -1.33E-01 2.26E-02 2.37E-01
32 singlet -47.365426 6.14 49484 202.087 1.25E-03 2.57E-02 -8.78E-02 2.77E-03 9.15E-02
33 singlet -47.361713 6.24 50299 198.814 6.56E-02 -5.62E-01 1.49E-01 3.01E-01 6.55E-01
34 singlet -47.359771 6.29 50725 197.142 5.22E-02 -2.44E-01 -5.28E-01 1.89E-02 5.82E-01
35 singlet -47.357971 6.34 51120 195.619 2.05E-01 6.15E-01 4.05E-01 -8.82E-01 1.14
36 singlet -47.356105 6.39 51530 194.065 6.62E-03 -1.11E-01 1.57E-01 -7.18E-02 2.05E-01
37 singlet -47.354846 6.42 51806 193.030 6.94E-02 2.72E-01 3.94E-01 -4.59E-01 6.64E-01
38 singlet -47.354063 6.44 51978 192.392 4.73E-02 -3.90E-01 -2.73E-01 2.69E-01 5.47E-01
39 singlet -47.353521 6.46 52097 191.952 1.79E-02 -3.23E-01 6.02E-03 -9.29E-02 3.36E-01
40 singlet -47.351728 6.51 52490 190.513 1.40E-01 -1.83E-01 8.83E-01 2.56E-01 9.38E-01
41 singlet -47.351065 6.53 52636 189.987 6.49E-03 1.69E-01 5.40E-02 -9.47E-02 2.01E-01
42 singlet -47.350217 6.55 52822 189.317 3.68E-02 -2.61E-01 3.58E-01 -1.80E-01 4.79E-01
43 singlet -47.346862 6.64 53558 186.714 1.18E-01 -5.33E-01 -4.24E-01 5.10E-01 8.51E-01
44 singlet -47.345901 6.67 53769 185.981 1.15E-02 4.21E-02 2.59E-01 3.98E-02 2.66E-01
45 singlet -47.344734 6.70 54025 185.100 8.93E-03 1.27E-01 -1.95E-01 -1.47E-03 2.33E-01
46 singlet -47.343401 6.73 54318 184.103 1.77E-01 5.15E-01 -8.85E-01 -1.60E-01 1.03
47 singlet -47.341891 6.78 54649 182.987 6.26E-02 1.61E-01 4.99E-01 -3.19E-01 6.14E-01
48 singlet -47.340595 6.81 54934 182.039 1.88E-02 3.11E-01 1.10E-02 1.23E-01 3.35E-01
49 singlet -47.340167 6.82 55028 181.729 3.01E-02 6.62E-02 -2.11E-01 -3.62E-01 4.24E-01
50 singlet -47.338089 6.88 55484 180.235 2.47E-01 -1.92E-01 1.04 5.80E-01 1.21
51 singlet -47.336588 6.92 55813 179.171 3.87E-02 2.38E-01 -2.87E-01 -2.97E-01 4.77E-01
52 singlet -47.335921 6.94 55960 178.702 1.80E-03 -1.32E-02 8.44E-02 5.77E-02 1.03E-01
53 singlet -47.335164 6.96 56126 178.173 7.42E-02 -1.36E-01 5.03E-01 4.04E-01 6.59E-01
54 singlet -47.334728 6.97 56221 177.870 2.00E-02 2.57E-01 -1.04E-01 -2.00E-01 3.43E-01
55 singlet -47.334296 6.98 56316 177.570 1.98E-01 4.41E-01 9.80E-01 4.23E-02 1.07
56 singlet -47.333719 7.00 56443 177.172 6.29E-03 7.92E-02 2.36E-02 1.72E-01 1.91E-01
57 singlet -47.332818 7.02 56641 176.554 6.77E-02 -2.96E-01 4.38E-01 -3.36E-01 6.27E-01
58 singlet -47.331939 7.05 56834 175.954 2.49E-02 -3.69E-01 -4.31E-02 7.68E-02 3.80E-01
59 singlet -47.331003 7.07 57039 175.321 2.16E-02 -2.04E-01 -1.60E-01 -2.38E-01 3.53E-01
60 singlet -47.328913 7.13 57498 173.922 8.16E-03 1.80E-01 9.47E-02 -7.23E-02 2.16E-01
61 singlet -47.327634 7.16 57778 173.077 6.97E-03 1.21E-01 6.88E-02 -1.42E-01 1.99E-01
62 singlet -47.326200 7.20 58093 172.139 2.15E-02 -2.42E-01 1.92E-01 -1.62E-01 3.49E-01
63 singlet -47.325258 7.23 58300 171.529 8.19E-03 -1.13E-01 1.81E-01 -1.84E-02 2.15E-01
64 singlet -47.324842 7.24 58391 171.261 1.75E-03 -6.63E-02 3.24E-02 6.64E-02 9.93E-02
65 singlet -47.324191 7.26 58534 170.842 9.04E-03 -1.08E-01 1.47E-01 -1.31E-01 2.25E-01
66 singlet -47.323970 7.26 58583 170.701 5.72E-02 2.11E-01 -5.14E-01 1.10E-01 5.67E-01
67 singlet -47.322189 7.31 58973 169.570 3.40E-03 -3.03E-02 8.00E-02 1.08E-01 1.37E-01
68 singlet -47.322034 7.32 59008 169.472 4.02E-02 3.07E-01 -3.29E-01 1.45E-01 4.73E-01
69 singlet -47.320912 7.35 59254 168.767 2.54E-02 1.29E-01 1.98E-01 2.92E-01 3.76E-01
70 singlet -47.319460 7.39 59572 167.865 3.20E-03 -7.04E-02 4.29E-02 -1.04E-01 1.33E-01
71 singlet -47.318385 7.42 59808 167.203 3.51E-02 3.43E-02 -3.89E-01 -2.01E-01 4.39E-01
72 singlet -47.317361 7.44 60033 166.577 5.18E-02 -4.85E-01 2.13E-01 5.48E-02 5.33E-01
73 singlet -47.316317 7.47 60262 165.943 4.51E-03 -1.22E-01 -7.97E-03 9.79E-02 1.57E-01
74 singlet -47.315316 7.50 60482 165.340 6.33E-02 -3.51E-01 -4.31E-01 -1.87E-01 5.87E-01
75 singlet -47.314592 7.52 60641 164.907 1.58E-02 -2.72E-02 1.76E-01 2.33E-01 2.93E-01
76 singlet -47.313808 7.54 60813 164.441 9.12E-03 1.06E-01 -1.60E-01 -1.10E-01 2.22E-01
77 singlet -47.312210 7.58 61164 163.498 4.32E-02 4.32E-01 1.29E-01 -1.69E-01 4.82E-01
78 singlet -47.311203 7.61 61385 162.909 8.75E-03 3.42E-02 1.80E-01 1.14E-01 2.16E-01
79 singlet -47.310099 7.64 61627 162.269 2.48E-02 3.02E-01 -1.07E-01 1.71E-01 3.64E-01
80 singlet -47.309794 7.65 61694 162.093 1.86E-02 -2.37E-01 -4.92E-02 -2.00E-01 3.15E-01
81 singlet -47.308762 7.68 61920 161.499 2.48E-02 -2.18E-01 -2.90E-01 -1.48E-02 3.63E-01
82 singlet -47.308551 7.68 61967 161.379 3.25E-02 -1.21E-01 3.34E-01 2.15E-01 4.16E-01
83 singlet -47.307753 7.70 62142 160.924 1.74E-02 -1.40E-01 -2.07E-02 2.68E-01 3.04E-01
84 singlet -47.307452 7.71 62208 160.753 1.71E-02 2.18E-01 1.93E-01 -7.33E-02 3.00E-01
85 singlet -47.306855 7.73 62339 160.416 3.92E-02 -4.27E-01 -3.42E-02 -1.53E-01 4.55E-01
86 singlet -47.305751 7.76 62581 159.794 1.01E-02 -1.80E-01 -3.65E-03 -1.44E-01 2.31E-01
87 singlet -47.304733 7.79 62805 159.226 1.20E-02 1.69E-01 6.23E-03 -1.85E-01 2.51E-01
88 singlet -47.304465 7.79 62863 159.077 1.24E-02 1.79E-01 9.60E-02 -1.54E-01 2.55E-01
89 singlet -47.302715 7.84 63248 158.111 2.23E-03 -3.02E-02 -4.14E-02 9.49E-02 1.07E-01
90 singlet -47.302641 7.84 63264 158.070 6.15E-03 6.00E-03 8.25E-02 -1.58E-01 1.78E-01
91 singlet -47.301472 7.88 63520 157.432 3.26E-02 1.64E-02 4.04E-01 7.55E-02 4.11E-01
92 singlet -47.301311 7.88 63556 157.344 7.60E-03 -1.36E-01 5.11E-02 -1.34E-01 1.98E-01
93 singlet -47.300862 7.89 63654 157.100 1.81E-02 -3.82E-02 6.56E-02 2.96E-01 3.06E-01
94 singlet -47.299473 7.93 63959 156.352 1.01E-02 1.18E-01 1.66E-02 1.94E-01 2.28E-01
95 singlet -47.299171 7.94 64025 156.190 7.62E-02 4.94E-01 -3.58E-01 1.37E-01 6.26E-01
96 singlet -47.298393 7.96 64196 155.774 5.33E-02 -4.42E-01 -2.76E-01 -2.94E-02 5.23E-01
97 singlet -47.297181 7.99 64462 155.132 9.09E-03 7.55E-02 1.04E-01 1.72E-01 2.15E-01
98 singlet -47.296893 8.00 64525 154.979 1.34E-02 -1.35E-02 2.03E-01 1.65E-01 2.62E-01
99 singlet -47.295877 8.03 64748 154.446 3.48E-02 1.99E-01 2.48E-01 2.75E-01 4.20E-01
100 singlet -47.295817 8.03 64761 154.414 1.20E-02 1.42E-01 1.47E-01 -1.39E-01 2.47E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.80Osc. strength : 2.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -6.5453 94a -3.3368 93.95
93a -6.5453 95a -2.0342 1.13

2 singlet∆E (eV): 3.62Osc. strength : 7.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5284 94a -3.3368 2.54
89a -8.4648 94a -3.3368 32.12
89a -8.4648 96a -1.8255 2.05
90a -8.4186 94a -3.3368 2.48
91a -8.0043 94a -3.3368 47.78
92a -7.8289 94a -3.3368 8.88
93a -6.5453 95a -2.0342 1.03

3 singlet∆E (eV): 3.76Osc. strength : 5.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 94a -3.3368 1.06
88a -8.5284 94a -3.3368 1.71
89a -8.4648 94a -3.3368 6.71
91a -8.0043 94a -3.3368 2.59
92a -7.8289 94a -3.3368 63.47
93a -6.5453 95a -2.0342 22.29

4 singlet∆E (eV): 3.83Osc. strength : 3.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 94a -3.3368 1.03
91a -8.0043 94a -3.3368 1.28
92a -7.8289 94a -3.3368 23.34
93a -6.5453 95a -2.0342 66.51
93a -6.5453 96a -1.8255 4.74

5 singlet∆E (eV): 3.98Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.5284 94a -3.3368 7.16
89a -8.4648 94a -3.3368 25.03
91a -8.0043 94a -3.3368 26.12
92a -7.8289 94a -3.3368 1.08
93a -6.5453 96a -1.8255 37.4

6 singlet∆E (eV): 4.01Osc. strength : 4.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 94a -3.3368 1.95
89a -8.4648 94a -3.3368 12.39
90a -8.4186 94a -3.3368 16.22
91a -8.0043 94a -3.3368 20.33
93a -6.5453 95a -2.0342 1.88
93a -6.5453 96a -1.8255 42.4

7 singlet∆E (eV): 4.33Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0775 94a -3.3368 89.57
86a -9.0775 96a -1.8255 4.22
87a -8.6211 94a -3.3368 1.18

8 singlet∆E (eV): 4.51Osc. strength : 8.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6215 94a -3.3368 2.46
87a -8.6211 94a -3.3368 1.84
89a -8.4648 94a -3.3368 6.46
90a -8.4186 94a -3.3368 69.39
93a -6.5453 95a -2.0342 2.71
93a -6.5453 96a -1.8255 6.92
93a -6.5453 97a -1.1206 1.02

9 singlet∆E (eV): 4.61Osc. strength : 5.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 94a -3.3368 4.43
92a -7.8289 95a -2.0342 1.59
93a -6.5453 97a -1.1206 89.56

10 singlet∆E (eV): 4.62Osc. strength : 8.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 94a -3.3368 20.46
88a -8.5284 94a -3.3368 55.85
88a -8.5284 95a -2.0342 5.05
88a -8.5284 96a -1.8255 2.35
89a -8.4648 94a -3.3368 8.29
89a -8.4648 95a -2.0342 1.12

11 singlet∆E (eV): 4.66Osc. strength : 4.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6215 94a -3.3368 2.82
86a -9.0775 94a -3.3368 1.05
87a -8.6211 94a -3.3368 60.77
88a -8.5284 94a -3.3368 16.9
92a -7.8289 94a -3.3368 1.16
93a -6.5453 95a -2.0342 1.28
93a -6.5453 96a -1.8255 2.81
93a -6.5453 97a -1.1206 5.21
93a -6.5453 98a -0.2886 2.06

12 singlet∆E (eV): 4.86Osc. strength : 3.61E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 94a -3.3368 1.61
87a -8.6211 97a -1.1206 1.15
91a -8.0043 95a -2.0342 5.91
91a -8.0043 96a -1.8255 3.74
91a -8.0043 97a -1.1206 7.71
92a -7.8289 95a -2.0342 57.65
92a -7.8289 96a -1.8255 9.76
92a -7.8289 97a -1.1206 1.8
92a -7.8289 99a 0.3933 1.05
93a -6.5453 97a -1.1206 2.38

13 singlet∆E (eV): 4.99Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 95a -2.0342 1.05
88a -8.5284 94a -3.3368 9.62
88a -8.5284 95a -2.0342 33.4
88a -8.5284 96a -1.8255 14.36
88a -8.5284 103a 1.0977 1.04
89a -8.4648 94a -3.3368 2.07
89a -8.4648 95a -2.0342 10.5
89a -8.4648 96a -1.8255 4.62
90a -8.4186 95a -2.0342 5.88
90a -8.4186 96a -1.8255 2.64

14 singlet∆E (eV): 5.22Osc. strength : 5.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 95a -2.0342 1.07
87a -8.6211 96a -1.8255 1.1
89a -8.4648 94a -3.3368 1.37
89a -8.4648 95a -2.0342 2.01
89a -8.4648 96a -1.8255 1.36
90a -8.4186 95a -2.0342 1.31
90a -8.4186 96a -1.8255 1.9
91a -8.0043 95a -2.0342 45.62
91a -8.0043 96a -1.8255 8.5
91a -8.0043 97a -1.1206 1.38

15 singlet∆E (eV): 5.22Osc. strength : 9.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 95a -2.0342 12.74
87a -8.6211 96a -1.8255 2.99
90a -8.4186 95a -2.0342 12.78
90a -8.4186 96a -1.8255 1.86
91a -8.0043 95a -2.0342 2.11
91a -8.0043 96a -1.8255 5.71
91a -8.0043 97a -1.1206 1.34
92a -7.8289 95a -2.0342 2.92
92a -7.8289 96a -1.8255 37.69
92a -7.8289 97a -1.1206 11.64

16 singlet∆E (eV): 5.31Osc. strength : 6.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.8436 94a -3.3368 2.18
87a -8.6211 95a -2.0342 2.22
87a -8.6211 96a -1.8255 1.45
89a -8.4648 95a -2.0342 2.36
89a -8.4648 96a -1.8255 2.37
90a -8.4186 96a -1.8255 1.77
91a -8.0043 95a -2.0342 5.38
91a -8.0043 96a -1.8255 33.72
91a -8.0043 97a -1.1206 1.18
92a -7.8289 95a -2.0342 7.09

17 singlet∆E (eV): 5.32Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.8436 94a -3.3368 9.98
87a -8.6211 96a -1.8255 2.41
88a -8.5284 95a -2.0342 1.17
90a -8.4186 94a -3.3368 1.1
90a -8.4186 95a -2.0342 9.91
91a -8.0043 96a -1.8255 2.37
92a -7.8289 95a -2.0342 3.19
92a -7.8289 96a -1.8255 12.02
92a -7.8289 97a -1.1206 1.05
93a -6.5453 98a -0.2886 48.96

18 singlet∆E (eV): 5.44Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3761 94a -3.3368 2.82
81a -10.1059 94a -3.3368 36.23
82a -9.8436 94a -3.3368 44.08
85a -9.3257 94a -3.3368 1.13
93a -6.5453 98a -0.2886 6.73

19 singlet∆E (eV): 5.47Osc. strength : 1.84E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -9.3257 94a -3.3368 97.5

20 singlet∆E (eV): 5.52Osc. strength : 5.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0775 95a -2.0342 1.18
86a -9.0775 96a -1.8255 1.27
87a -8.6211 95a -2.0342 5.59
88a -8.5284 95a -2.0342 4.89
88a -8.5284 96a -1.8255 1.69
89a -8.4648 94a -3.3368 2.46
89a -8.4648 95a -2.0342 14.05
89a -8.4648 96a -1.8255 32.79
89a -8.4648 98a -0.2886 1.47
90a -8.4186 96a -1.8255 9.76

21 singlet∆E (eV): 5.59Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3761 94a -3.3368 1.05
82a -9.8436 94a -3.3368 2.84
84a -9.6215 94a -3.3368 23.61
87a -8.6211 95a -2.0342 4.48
88a -8.5284 96a -1.8255 4.58
89a -8.4648 95a -2.0342 12.37
89a -8.4648 96a -1.8255 1.08
90a -8.4186 95a -2.0342 5.08
90a -8.4186 96a -1.8255 6.62
91a -8.0043 95a -2.0342 3.31

22 singlet∆E (eV): 5.64Osc. strength : 9.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3761 94a -3.3368 1.2
81a -10.1059 94a -3.3368 1.63
84a -9.6215 94a -3.3368 43.43
87a -8.6211 96a -1.8255 2.15
88a -8.5284 95a -2.0342 1.21
89a -8.4648 95a -2.0342 4.15
90a -8.4186 94a -3.3368 1.42
90a -8.4186 95a -2.0342 14.77
90a -8.4186 96a -1.8255 1.78
91a -8.0043 95a -2.0342 3.18

23 singlet∆E (eV): 5.70Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3761 94a -3.3368 4.47
81a -10.1059 94a -3.3368 19.66
82a -9.8436 94a -3.3368 13.97
84a -9.6215 94a -3.3368 2.62
87a -8.6211 95a -2.0342 12.08
87a -8.6211 96a -1.8255 1.59
88a -8.5284 95a -2.0342 8.67
89a -8.4648 95a -2.0342 5.35
90a -8.4186 95a -2.0342 19.07
91a -8.0043 96a -1.8255 3.75

24 singlet∆E (eV): 5.82Osc. strength : 6.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3761 94a -3.3368 1.71
81a -10.1059 94a -3.3368 6.18
82a -9.8436 94a -3.3368 5.61
87a -8.6211 95a -2.0342 3.14
87a -8.6211 96a -1.8255 1.94
87a -8.6211 97a -1.1206 4.3
88a -8.5284 95a -2.0342 4.43
88a -8.5284 96a -1.8255 7.85
89a -8.4648 95a -2.0342 10.5
89a -8.4648 96a -1.8255 9.82

25 singlet∆E (eV): 5.84Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.1059 94a -3.3368 3.56
82a -9.8436 94a -3.3368 4.12
84a -9.6215 94a -3.3368 1.63
87a -8.6211 95a -2.0342 25.62
87a -8.6211 96a -1.8255 7.36
87a -8.6211 97a -1.1206 1.11
88a -8.5284 96a -1.8255 1.32
89a -8.4648 95a -2.0342 9.28
89a -8.4648 96a -1.8255 1.91
90a -8.4186 95a -2.0342 2.65

26 singlet∆E (eV): 5.89Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7674 94a -3.3368 2.58
79a -10.5095 94a -3.3368 4.52
80a -10.3761 94a -3.3368 20.21
81a -10.1059 94a -3.3368 1.56
83a -9.7636 94a -3.3368 65.14
89a -8.4648 96a -1.8255 1.17

27 singlet∆E (eV): 5.90Osc. strength : 6.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3761 94a -3.3368 1.58
84a -9.6215 94a -3.3368 1.17
87a -8.6211 95a -2.0342 1.37
87a -8.6211 96a -1.8255 2.46
87a -8.6211 97a -1.1206 10.43
87a -8.6211 99a 0.3933 1.27
88a -8.5284 95a -2.0342 7.54
88a -8.5284 96a -1.8255 2.75
89a -8.4648 95a -2.0342 15.52
89a -8.4648 96a -1.8255 17.21

28 singlet∆E (eV): 5.95Osc. strength : 6.33E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5095 94a -3.3368 9.83
80a -10.3761 94a -3.3368 39.78
81a -10.1059 94a -3.3368 5.03
83a -9.7636 94a -3.3368 31.71
90a -8.4186 96a -1.8255 1.85
93a -6.5453 100a 0.6363 1.33

29 singlet∆E (eV): 6.04Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7674 94a -3.3368 1.03
79a -10.5095 94a -3.3368 3.72
80a -10.3761 94a -3.3368 1.12
81a -10.1059 94a -3.3368 3.08
84a -9.6215 94a -3.3368 3.69
87a -8.6211 97a -1.1206 1.43
90a -8.4186 95a -2.0342 3.19
90a -8.4186 96a -1.8255 11.77
93a -6.5453 98a -0.2886 2.82
93a -6.5453 99a 0.3933 19.08

30 singlet∆E (eV): 6.08Osc. strength : 5.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3761 94a -3.3368 2.7
86a -9.0775 94a -3.3368 1.54
86a -9.0775 95a -2.0342 9.96
86a -9.0775 96a -1.8255 12.88
87a -8.6211 95a -2.0342 3.33
87a -8.6211 96a -1.8255 18.79
88a -8.5284 95a -2.0342 4.88
88a -8.5284 96a -1.8255 13.85
89a -8.4648 95a -2.0342 3.71
89a -8.4648 96a -1.8255 9.18

31 singlet∆E (eV): 6.12Osc. strength : 8.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3761 94a -3.3368 1.37
81a -10.1059 94a -3.3368 1.11
86a -9.0775 94a -3.3368 2.51
86a -9.0775 95a -2.0342 22.03
86a -9.0775 96a -1.8255 27.64
86a -9.0775 98a -0.2886 1.48
87a -8.6211 95a -2.0342 2.93
87a -8.6211 96a -1.8255 12.97
88a -8.5284 96a -1.8255 4.19
89a -8.4648 96a -1.8255 1.4

32 singlet∆E (eV): 6.14Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0775 96a -1.8255 1.57
87a -8.6211 95a -2.0342 8.6
87a -8.6211 96a -1.8255 26.83
88a -8.5284 95a -2.0342 14.14
88a -8.5284 96a -1.8255 35.63
89a -8.4648 95a -2.0342 2.63
89a -8.4648 96a -1.8255 3.93
91a -8.0043 97a -1.1206 1.18

33 singlet∆E (eV): 6.24Osc. strength : 6.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5095 94a -3.3368 53.15
80a -10.3761 94a -3.3368 8.62
81a -10.1059 94a -3.3368 7.56
81a -10.1059 95a -2.0342 1.05
86a -9.0775 95a -2.0342 1.01
88a -8.5284 97a -1.1206 1.56
91a -8.0043 97a -1.1206 1.02
93a -6.5453 99a 0.3933 11.07
93a -6.5453 100a 0.6363 1.42
93a -6.5453 104a 1.2247 1.28

34 singlet∆E (eV): 6.29Osc. strength : 5.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 97a -1.1206 5.68
88a -8.5284 95a -2.0342 4.21
88a -8.5284 97a -1.1206 43.54
89a -8.4648 97a -1.1206 12.53
90a -8.4186 97a -1.1206 16.52
91a -8.0043 97a -1.1206 4.99
92a -7.8289 97a -1.1206 1.02
93a -6.5453 99a 0.3933 1.3

35 singlet∆E (eV): 6.34Osc. strength : 2.05E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7674 94a -3.3368 2.84
79a -10.5095 94a -3.3368 10.59
80a -10.3761 94a -3.3368 2.81
81a -10.1059 94a -3.3368 2.51
82a -9.8436 94a -3.3368 3.86
84a -9.6215 94a -3.3368 4.94
86a -9.0775 95a -2.0342 1.36
86a -9.0775 96a -1.8255 1.03
87a -8.6211 95a -2.0342 2.68
87a -8.6211 96a -1.8255 4.16

36 singlet∆E (eV): 6.39Osc. strength : 6.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.7636 95a -2.0342 1.71
85a -9.3257 95a -2.0342 68.86
85a -9.3257 96a -1.8255 20.72
86a -9.0775 95a -2.0342 1.53
86a -9.0775 96a -1.8255 1.06

37 singlet∆E (eV): 6.42Osc. strength : 6.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.1059 94a -3.3368 2
85a -9.3257 95a -2.0342 1.33
86a -9.0775 95a -2.0342 3.27
86a -9.0775 96a -1.8255 2.17
87a -8.6211 95a -2.0342 1.28
88a -8.5284 97a -1.1206 2.79
89a -8.4648 97a -1.1206 1.5
90a -8.4186 97a -1.1206 1.76
91a -8.0043 97a -1.1206 2.84
92a -7.8289 99a 0.3933 2.78

38 singlet∆E (eV): 6.44Osc. strength : 4.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5095 94a -3.3368 1.03
84a -9.6215 94a -3.3368 1.09
86a -9.0775 95a -2.0342 39.29
86a -9.0775 96a -1.8255 24.76
87a -8.6211 99a 0.3933 1.02
89a -8.4648 97a -1.1206 1.32
91a -8.0043 97a -1.1206 1.88
92a -7.8289 99a 0.3933 4.04
93a -6.5453 98a -0.2886 1.15
93a -6.5453 99a 0.3933 1.94

39 singlet∆E (eV): 6.46Osc. strength : 1.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0775 95a -2.0342 10.78
86a -9.0775 96a -1.8255 7.44
87a -8.6211 95a -2.0342 1.25
87a -8.6211 96a -1.8255 1.67
87a -8.6211 97a -1.1206 1.14
87a -8.6211 99a 0.3933 4.61
88a -8.5284 97a -1.1206 1.04
89a -8.4648 97a -1.1206 7.45
90a -8.4186 97a -1.1206 2.16
90a -8.4186 99a 0.3933 2.96

40 singlet∆E (eV): 6.51Osc. strength : 1.40E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7674 94a -3.3368 1.12
87a -8.6211 97a -1.1206 8.18
87a -8.6211 99a 0.3933 2.6
88a -8.5284 97a -1.1206 15.96
89a -8.4648 97a -1.1206 7.03
90a -8.4186 97a -1.1206 36.34
92a -7.8289 97a -1.1206 10.13
92a -7.8289 99a 0.3933 4.82
93a -6.5453 101a 0.9062 1.84

41 singlet∆E (eV): 6.53Osc. strength : 6.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4875 94a -3.3368 2.24
77a -11.0430 94a -3.3368 4.48
78a -10.7674 94a -3.3368 57
79a -10.5095 94a -3.3368 3.51
84a -9.6215 94a -3.3368 1.4
84a -9.6215 95a -2.0342 1.32
84a -9.6215 96a -1.8255 1.79
92a -7.8289 99a 0.3933 2.8
93a -6.5453 101a 0.9062 9.3

42 singlet∆E (eV): 6.55Osc. strength : 3.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7674 94a -3.3368 4.3
87a -8.6211 95a -2.0342 1.15
87a -8.6211 99a 0.3933 1.46
88a -8.5284 97a -1.1206 11.65
89a -8.4648 97a -1.1206 26.59
90a -8.4186 97a -1.1206 14.57
90a -8.4186 99a 0.3933 1.12
91a -8.0043 97a -1.1206 16.02
91a -8.0043 99a 0.3933 1.01
92a -7.8289 95a -2.0342 1.22

43 singlet∆E (eV): 6.64Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4875 94a -3.3368 1.46
77a -11.0430 94a -3.3368 1.04
78a -10.7674 94a -3.3368 4.48
87a -8.6211 97a -1.1206 2.24
89a -8.4648 97a -1.1206 1.47
93a -6.5453 100a 0.6363 3.6
93a -6.5453 101a 0.9062 47.29
93a -6.5453 103a 1.0977 13.33
93a -6.5453 104a 1.2247 12.61

44 singlet∆E (eV): 6.67Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 12.8
75a -11.4875 94a -3.3368 1.93
76a -11.2261 94a -3.3368 7.97
77a -11.0430 94a -3.3368 23.68
78a -10.7674 94a -3.3368 1.55
79a -10.5095 94a -3.3368 3.27
79a -10.5095 95a -2.0342 1.04
81a -10.1059 95a -2.0342 7.17
81a -10.1059 96a -1.8255 4.64
82a -9.8436 95a -2.0342 11.31

45 singlet∆E (eV): 6.70Osc. strength : 8.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 3.07
75a -11.4875 94a -3.3368 1.06
77a -11.0430 94a -3.3368 14.29
82a -9.8436 95a -2.0342 1.58
89a -8.4648 97a -1.1206 1.92
93a -6.5453 101a 0.9062 13.69
93a -6.5453 103a 1.0977 7.01
93a -6.5453 104a 1.2247 47.25

46 singlet∆E (eV): 6.73Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.7636 95a -2.0342 5.21
83a -9.7636 96a -1.8255 1.84
87a -8.6211 95a -2.0342 1.48
87a -8.6211 96a -1.8255 2.21
87a -8.6211 97a -1.1206 3.43
88a -8.5284 97a -1.1206 9.38
89a -8.4648 97a -1.1206 25.62
90a -8.4186 97a -1.1206 3.65
91a -8.0043 95a -2.0342 1.26
91a -8.0043 97a -1.1206 7.64

47 singlet∆E (eV): 6.78Osc. strength : 6.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6979 94a -3.3368 1.42
74a -11.6357 94a -3.3368 4.21
75a -11.4875 94a -3.3368 13.66
76a -11.2261 94a -3.3368 2.51
77a -11.0430 94a -3.3368 10.65
78a -10.7674 94a -3.3368 7.62
80a -10.3761 95a -2.0342 1.94
81a -10.1059 95a -2.0342 5.47
81a -10.1059 96a -1.8255 3.07
82a -9.8436 95a -2.0342 15.66

48 singlet∆E (eV): 6.81Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.7636 95a -2.0342 2.26
87a -8.6211 97a -1.1206 2.26
88a -8.5284 97a -1.1206 2.03
89a -8.4648 97a -1.1206 2.48
91a -8.0043 97a -1.1206 2.59
91a -8.0043 98a -0.2886 3.6
91a -8.0043 99a 0.3933 1.43
92a -7.8289 98a -0.2886 67.17
92a -7.8289 99a 0.3933 1.51
93a -6.5453 101a 0.9062 1.33

49 singlet∆E (eV): 6.82Osc. strength : 3.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4875 94a -3.3368 11.93
81a -10.1059 95a -2.0342 4.06
81a -10.1059 96a -1.8255 2.67
82a -9.8436 95a -2.0342 8.42
84a -9.6215 95a -2.0342 1.6
87a -8.6211 97a -1.1206 3.8
91a -8.0043 98a -0.2886 2.47
93a -6.5453 100a 0.6363 1.41
93a -6.5453 101a 0.9062 2.81
93a -6.5453 102a 1.0240 3.32

50 singlet∆E (eV): 6.88Osc. strength : 2.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 2.46
75a -11.4875 94a -3.3368 7.23
81a -10.1059 96a -1.8255 1.08
82a -9.8436 95a -2.0342 1.59
84a -9.6215 95a -2.0342 1.94
87a -8.6211 97a -1.1206 15.47
87a -8.6211 99a 0.3933 1.17
89a -8.4648 96a -1.8255 1.3
91a -8.0043 95a -2.0342 1.01
91a -8.0043 96a -1.8255 1.13

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4875 94a -3.3368 6.42
76a -11.2261 94a -3.3368 1.82
78a -10.7674 95a -2.0342 1.22
79a -10.5095 95a -2.0342 1.99
79a -10.5095 96a -1.8255 1.52
81a -10.1059 95a -2.0342 2.04
82a -9.8436 95a -2.0342 4.68
82a -9.8436 96a -1.8255 3.14
83a -9.7636 95a -2.0342 5.42
83a -9.7636 96a -1.8255 1.07

52 singlet∆E (eV): 6.94Osc. strength : 1.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4875 94a -3.3368 1.01
83a -9.7636 95a -2.0342 1.6
84a -9.6215 95a -2.0342 1.77
85a -9.3257 95a -2.0342 23.76
85a -9.3257 96a -1.8255 66.85
85a -9.3257 97a -1.1206 1.47

53 singlet∆E (eV): 6.96Osc. strength : 7.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 5.01
76a -11.2261 94a -3.3368 9.88
77a -11.0430 94a -3.3368 7.6
78a -10.7674 94a -3.3368 2.16
80a -10.3761 95a -2.0342 1.12
83a -9.7636 95a -2.0342 3.6
84a -9.6215 95a -2.0342 1.29
85a -9.3257 96a -1.8255 1.09
87a -8.6211 97a -1.1206 4.92
87a -8.6211 98a -0.2886 1.31

54 singlet∆E (eV): 6.97Osc. strength : 2.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 3.76
76a -11.2261 94a -3.3368 11.12
77a -11.0430 94a -3.3368 12.73
83a -9.7636 95a -2.0342 1.2
84a -9.6215 95a -2.0342 1.17
93a -6.5453 102a 1.0240 16.4
93a -6.5453 103a 1.0977 5.24
93a -6.5453 104a 1.2247 6.46
93a -6.5453 106a 1.4817 24.66
93a -6.5453 107a 1.6304 5.28

55 singlet∆E (eV): 6.98Osc. strength : 1.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 6.09
76a -11.2261 94a -3.3368 5.67
77a -11.0430 94a -3.3368 5.5
79a -10.5095 95a -2.0342 2.68
82a -9.8436 95a -2.0342 1.69
82a -9.8436 96a -1.8255 4.16
84a -9.6215 95a -2.0342 2.16
84a -9.6215 96a -1.8255 2.78
87a -8.6211 97a -1.1206 10.76
87a -8.6211 99a 0.3933 1.31

56 singlet∆E (eV): 7.00Osc. strength : 6.29E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 1.26
76a -11.2261 94a -3.3368 1.45
77a -11.0430 94a -3.3368 1.88
79a -10.5095 95a -2.0342 2.63
79a -10.5095 96a -1.8255 1.01
81a -10.1059 95a -2.0342 1.97
82a -9.8436 95a -2.0342 8.5
82a -9.8436 96a -1.8255 1.4
83a -9.7636 95a -2.0342 16.97
83a -9.7636 96a -1.8255 2.94

57 singlet∆E (eV): 7.02Osc. strength : 6.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4875 94a -3.3368 9.25
76a -11.2261 94a -3.3368 6.77
81a -10.1059 95a -2.0342 1.55
82a -9.8436 95a -2.0342 10.47
83a -9.7636 95a -2.0342 29.68
83a -9.7636 96a -1.8255 4.85
84a -9.6215 95a -2.0342 9.33
84a -9.6215 96a -1.8255 1.48
85a -9.3257 96a -1.8255 2.44
89a -8.4648 97a -1.1206 1.4

58 singlet∆E (eV): 7.05Osc. strength : 2.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0430 94a -3.3368 1.74
81a -10.1059 95a -2.0342 2.53
82a -9.8436 95a -2.0342 2.03
84a -9.6215 95a -2.0342 4.04
84a -9.6215 96a -1.8255 2.81
93a -6.5453 102a 1.0240 24.67
93a -6.5453 103a 1.0977 1.18
93a -6.5453 104a 1.2247 1.25
93a -6.5453 105a 1.3746 15.18
93a -6.5453 106a 1.4817 19.56

59 singlet∆E (eV): 7.07Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.4875 94a -3.3368 11.35
76a -11.2261 94a -3.3368 17.92
78a -10.7674 95a -2.0342 1.26
79a -10.5095 95a -2.0342 5.67
79a -10.5095 96a -1.8255 1.3
80a -10.3761 96a -1.8255 1.09
81a -10.1059 95a -2.0342 3.31
81a -10.1059 96a -1.8255 3.17
82a -9.8436 95a -2.0342 5.15
82a -9.8436 96a -1.8255 22.02

60 singlet∆E (eV): 7.13Osc. strength : 8.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 18.28
75a -11.4875 94a -3.3368 7.23
76a -11.2261 94a -3.3368 10.07
77a -11.0430 94a -3.3368 2
78a -10.7674 94a -3.3368 1.92
79a -10.5095 95a -2.0342 2.71
80a -10.3761 95a -2.0342 10.03
80a -10.3761 96a -1.8255 4.36
81a -10.1059 95a -2.0342 10.34
82a -9.8436 96a -1.8255 2.29

61 singlet∆E (eV): 7.16Osc. strength : 6.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 7.3
76a -11.2261 94a -3.3368 1.59
77a -11.0430 94a -3.3368 2.13
79a -10.5095 95a -2.0342 1.24
81a -10.1059 95a -2.0342 20.39
82a -9.8436 95a -2.0342 5.11
82a -9.8436 96a -1.8255 6.49
83a -9.7636 95a -2.0342 1.27
84a -9.6215 96a -1.8255 3.06
90a -8.4186 98a -0.2886 2.08

62 singlet∆E (eV): 7.20Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 5.81
75a -11.4875 94a -3.3368 3.91
76a -11.2261 94a -3.3368 7.63
77a -11.0430 95a -2.0342 1.13
78a -10.7674 94a -3.3368 1.11
79a -10.5095 95a -2.0342 1.85
80a -10.3761 95a -2.0342 5.1
80a -10.3761 96a -1.8255 4.38
81a -10.1059 95a -2.0342 2.96
82a -9.8436 96a -1.8255 3.02

63 singlet∆E (eV): 7.23Osc. strength : 8.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 6.96
76a -11.2261 94a -3.3368 1.98
84a -9.6215 96a -1.8255 14.35
86a -9.0775 97a -1.1206 1.7
87a -8.6211 98a -0.2886 2.86
89a -8.4648 98a -0.2886 2.43
90a -8.4186 98a -0.2886 22.55
93a -6.5453 102a 1.0240 10.81
93a -6.5453 105a 1.3746 4.63
93a -6.5453 106a 1.4817 1.64

64 singlet∆E (eV): 7.24Osc. strength : 1.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 2.17
76a -11.2261 94a -3.3368 1.26
80a -10.3761 95a -2.0342 1.14
84a -9.6215 96a -1.8255 1.45
85a -9.3257 97a -1.1206 21.68
86a -9.0775 97a -1.1206 62.4
89a -8.4648 98a -0.2886 1.56

65 singlet∆E (eV): 7.26Osc. strength : 9.04E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6215 96a -1.8255 2.31
85a -9.3257 96a -1.8255 1.64
85a -9.3257 97a -1.1206 66.6
86a -9.0775 97a -1.1206 18.54

66 singlet∆E (eV): 7.26Osc. strength : 5.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7674 95a -2.0342 3.43
79a -10.5095 95a -2.0342 1.12
79a -10.5095 96a -1.8255 2.98
80a -10.3761 95a -2.0342 6.26
81a -10.1059 95a -2.0342 6.19
81a -10.1059 96a -1.8255 2.88
82a -9.8436 95a -2.0342 1.93
82a -9.8436 96a -1.8255 2.19
84a -9.6215 96a -1.8255 30.65
85a -9.3257 97a -1.1206 3.2

67 singlet∆E (eV): 7.31Osc. strength : 3.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2261 94a -3.3368 1.2
77a -11.0430 95a -2.0342 1.39
78a -10.7674 96a -1.8255 2.67
79a -10.5095 95a -2.0342 22.86
80a -10.3761 95a -2.0342 6.55
80a -10.3761 96a -1.8255 5.01
81a -10.1059 96a -1.8255 4.93
82a -9.8436 95a -2.0342 3.27
82a -9.8436 96a -1.8255 8.58
84a -9.6215 96a -1.8255 2.13

68 singlet∆E (eV): 7.32Osc. strength : 4.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6357 94a -3.3368 1.92
75a -11.4875 94a -3.3368 4.59
76a -11.2261 94a -3.3368 2.25
77a -11.0430 95a -2.0342 1.86
77a -11.0430 96a -1.8255 1.47
78a -10.7674 95a -2.0342 2.36
79a -10.5095 96a -1.8255 1.09
80a -10.3761 95a -2.0342 14.53
81a -10.1059 96a -1.8255 15.13
82a -9.8436 96a -1.8255 13.29

69 singlet∆E (eV): 7.35Osc. strength : 2.54E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7674 95a -2.0342 2.2
79a -10.5095 95a -2.0342 2.68
79a -10.5095 96a -1.8255 1.49
81a -10.1059 96a -1.8255 1.28
82a -9.8436 95a -2.0342 1.08
82a -9.8436 96a -1.8255 3.86
83a -9.7636 96a -1.8255 1.97
87a -8.6211 99a 0.3933 1.43
91a -8.0043 99a 0.3933 55.05
92a -7.8289 99a 0.3933 6.59

70 singlet∆E (eV): 7.39Osc. strength : 3.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.3761 95a -2.0342 1.63
83a -9.7636 95a -2.0342 15.93
83a -9.7636 96a -1.8255 74.42
83a -9.7636 97a -1.1206 1.62

71 singlet∆E (eV): 7.42Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0430 95a -2.0342 3.72
77a -11.0430 96a -1.8255 1
78a -10.7674 95a -2.0342 3.14
79a -10.5095 95a -2.0342 12.15
79a -10.5095 96a -1.8255 4.85
80a -10.3761 95a -2.0342 1.02
80a -10.3761 96a -1.8255 2.48
81a -10.1059 95a -2.0342 6.84
81a -10.1059 96a -1.8255 15.42
82a -9.8436 95a -2.0342 1.7

72 singlet∆E (eV): 7.44Osc. strength : 5.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5095 95a -2.0342 1.95
81a -10.1059 96a -1.8255 2.54
84a -9.6215 96a -1.8255 2.43
87a -8.6211 99a 0.3933 3.02
90a -8.4186 98a -0.2886 17.06
92a -7.8289 99a 0.3933 2.71
93a -6.5453 105a 1.3746 32.92
93a -6.5453 106a 1.4817 3.71
93a -6.5453 108a 1.9492 6.65
93a -6.5453 109a 2.0874 9.74

73 singlet∆E (eV): 7.47Osc. strength : 4.51E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.2767 94a -3.3368 1.6
74a -11.6357 94a -3.3368 3.33
75a -11.4875 94a -3.3368 2.24
77a -11.0430 95a -2.0342 1.72
80a -10.3761 95a -2.0342 2.83
80a -10.3761 96a -1.8255 2.05
81a -10.1059 96a -1.8255 1.77
86a -9.0775 96a -1.8255 3.02
86a -9.0775 98a -0.2886 8.3
86a -9.0775 101a 0.9062 1.2

74 singlet∆E (eV): 7.50Osc. strength : 6.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 97a -1.1206 2.7
87a -8.6211 98a -0.2886 2.5
87a -8.6211 99a 0.3933 9.97
88a -8.5284 99a 0.3933 3.55
88a -8.5284 100a 0.6363 1.13
90a -8.4186 99a 0.3933 14.25
91a -8.0043 99a 0.3933 4.97
91a -8.0043 103a 1.0977 1.34
92a -7.8289 99a 0.3933 13.48
92a -7.8289 100a 0.6363 8.16

75 singlet∆E (eV): 7.52Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.6211 99a 0.3933 3.33
88a -8.5284 99a 0.3933 2.04
90a -8.4186 99a 0.3933 2.75
90a -8.4186 100a 0.6363 1.32
92a -7.8289 99a 0.3933 3.57
93a -6.5453 102a 1.0240 1.03
93a -6.5453 105a 1.3746 1.94
93a -6.5453 106a 1.4817 1.45
93a -6.5453 108a 1.9492 69.51
93a -6.5453 113a 2.8219 1.2

76 singlet∆E (eV): 7.54Osc. strength : 9.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.5095 95a -2.0342 1.01
80a -10.3761 95a -2.0342 1.58
80a -10.3761 96a -1.8255 2.41
81a -10.1059 95a -2.0342 4.23
81a -10.1059 96a -1.8255 14.93
86a -9.0775 98a -0.2886 1.15
87a -8.6211 99a 0.3933 1.45
88a -8.5284 98a -0.2886 9.47
88a -8.5284 99a 0.3933 9.59
88a -8.5284 100a 0.6363 5.33

77 singlet∆E (eV): 7.58Osc. strength : 4.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.1059 96a -1.8255 1.91
87a -8.6211 98a -0.2886 1.07
90a -8.4186 98a -0.2886 10.23
92a -7.8289 100a 0.6363 6.36
93a -6.5453 105a 1.3746 21.87
93a -6.5453 106a 1.4817 1.79
93a -6.5453 107a 1.6304 30.37
93a -6.5453 109a 2.0874 10.91
93a -6.5453 110a 2.2416 4.23

78 singlet∆E (eV): 7.61Osc. strength : 8.75E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0430 95a -2.0342 4.42
78a -10.7674 95a -2.0342 1.09
79a -10.5095 95a -2.0342 2.21
79a -10.5095 96a -1.8255 8.08
80a -10.3761 95a -2.0342 18.04
80a -10.3761 96a -1.8255 11.2
81a -10.1059 96a -1.8255 4.29
83a -9.7636 97a -1.1206 2.24
88a -8.5284 99a 0.3933 2.82
92a -7.8289 99a 0.3933 1.34

79 singlet∆E (eV): 7.64Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7674 95a -2.0342 3.56
78a -10.7674 97a -1.1206 2.69
79a -10.5095 95a -2.0342 3.98
79a -10.5095 96a -1.8255 5.78
79a -10.5095 97a -1.1206 6.68
80a -10.3761 96a -1.8255 2.93
81a -10.1059 97a -1.1206 1.11
82a -9.8436 97a -1.1206 10.06
83a -9.7636 96a -1.8255 1.19
83a -9.7636 97a -1.1206 31.32

80 singlet∆E (eV): 7.65Osc. strength : 1.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6979 94a -3.3368 1.37
77a -11.0430 95a -2.0342 1.86
80a -10.3761 95a -2.0342 6.57
80a -10.3761 96a -1.8255 10.99
83a -9.7636 97a -1.1206 6.51
87a -8.6211 98a -0.2886 13.77
88a -8.5284 98a -0.2886 15.97
89a -8.4648 98a -0.2886 4.18
90a -8.4186 98a -0.2886 2.1
92a -7.8289 100a 0.6363 15.34

81 singlet∆E (eV): 7.68Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7674 95a -2.0342 3.9
79a -10.5095 95a -2.0342 3.28
79a -10.5095 96a -1.8255 9.26
80a -10.3761 95a -2.0342 1.79
80a -10.3761 96a -1.8255 1.74
83a -9.7636 97a -1.1206 18.43
87a -8.6211 98a -0.2886 32.48
87a -8.6211 99a 0.3933 1.18
90a -8.4186 98a -0.2886 5.14
90a -8.4186 99a 0.3933 1.28

82 singlet∆E (eV): 7.68Osc. strength : 3.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.2767 94a -3.3368 1.36
78a -10.7674 95a -2.0342 4.95
79a -10.5095 95a -2.0342 4.03
79a -10.5095 96a -1.8255 7.85
79a -10.5095 97a -1.1206 1.14
80a -10.3761 96a -1.8255 15.47
82a -9.8436 97a -1.1206 2.18
83a -9.7636 97a -1.1206 2.83
87a -8.6211 98a -0.2886 19.65
87a -8.6211 99a 0.3933 6.13

83 singlet∆E (eV): 7.70Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6675 94a -3.3368 1.04
69a -12.5711 94a -3.3368 1.7
70a -12.2767 94a -3.3368 8.97
72a -11.8573 94a -3.3368 4.16
73a -11.6979 94a -3.3368 14.75
75a -11.4875 94a -3.3368 1.39
78a -10.7674 97a -1.1206 1.02
79a -10.5095 97a -1.1206 2.32
82a -9.8436 97a -1.1206 8.06
83a -9.7636 97a -1.1206 4.1

84 singlet∆E (eV): 7.71Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.5711 94a -3.3368 1.61
70a -12.2767 94a -3.3368 8.1
72a -11.8573 94a -3.3368 7.88
73a -11.6979 94a -3.3368 18.99
74a -11.6357 94a -3.3368 1.03
75a -11.4875 94a -3.3368 1.14
79a -10.5095 96a -1.8255 1.03
79a -10.5095 97a -1.1206 1.86
80a -10.3761 96a -1.8255 1.21
82a -9.8436 97a -1.1206 6.06

85 singlet∆E (eV): 7.73Osc. strength : 3.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6979 94a -3.3368 1.92
79a -10.5095 97a -1.1206 1.73
82a -9.8436 97a -1.1206 7.42
84a -9.6215 97a -1.1206 4.58
86a -9.0775 98a -0.2886 1.01
87a -8.6211 98a -0.2886 7.77
87a -8.6211 99a 0.3933 2.59
88a -8.5284 98a -0.2886 26.52
88a -8.5284 99a 0.3933 8.24
89a -8.4648 98a -0.2886 5.49

86 singlet∆E (eV): 7.76Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.6979 94a -3.3368 5.72
79a -10.5095 97a -1.1206 1.38
82a -9.8436 97a -1.1206 11.23
83a -9.7636 97a -1.1206 13.59
84a -9.6215 97a -1.1206 8.14
86a -9.0775 98a -0.2886 3.26
87a -8.6211 99a 0.3933 1.88
88a -8.5284 99a 0.3933 1.27
89a -8.4648 101a 0.9062 1.28
91a -8.0043 99a 0.3933 1.61

87 singlet∆E (eV): 7.79Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6675 94a -3.3368 1.75
70a -12.2767 94a -3.3368 14.78
72a -11.8573 94a -3.3368 29.55
73a -11.6979 94a -3.3368 41.97

88 singlet∆E (eV): 7.79Osc. strength : 1.24E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.2767 94a -3.3368 8.07
71a -12.0430 94a -3.3368 1.17
72a -11.8573 94a -3.3368 5.23
79a -10.5095 95a -2.0342 1.27
79a -10.5095 96a -1.8255 1.71
93a -6.5453 109a 2.0874 15.53
93a -6.5453 110a 2.2416 51.39

89 singlet∆E (eV): 7.84Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -12.9867 94a -3.3368 1.47
68a -12.6675 94a -3.3368 8.32
70a -12.2767 94a -3.3368 19.2
71a -12.0430 94a -3.3368 13.19
72a -11.8573 94a -3.3368 18.98
74a -11.6357 94a -3.3368 1.34
77a -11.0430 95a -2.0342 2.04
80a -10.3761 96a -1.8255 9.13
82a -9.8436 97a -1.1206 1.78
84a -9.6215 97a -1.1206 6.62

90 singlet∆E (eV): 7.84Osc. strength : 6.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.5711 94a -3.3368 1.19
70a -12.2767 94a -3.3368 4.96
72a -11.8573 94a -3.3368 5.27
79a -10.5095 96a -1.8255 1.8
79a -10.5095 97a -1.1206 2.95
82a -9.8436 97a -1.1206 10.61
84a -9.6215 97a -1.1206 61.71
93a -6.5453 110a 2.2416 1.17

91 singlet∆E (eV): 7.88Osc. strength : 3.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.2767 94a -3.3368 1.13
71a -12.0430 94a -3.3368 4.93
72a -11.8573 94a -3.3368 9.85
77a -11.0430 95a -2.0342 22.8
77a -11.0430 96a -1.8255 3.58
78a -10.7674 95a -2.0342 9.8
78a -10.7674 96a -1.8255 2.98
80a -10.3761 95a -2.0342 3.25
80a -10.3761 96a -1.8255 7.11
81a -10.1059 96a -1.8255 1.96

92 singlet∆E (eV): 7.88Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0775 98a -0.2886 63.29
86a -9.0775 101a 0.9062 1.38
89a -8.4648 101a 0.9062 3.27
91a -8.0043 101a 0.9062 6.82
92a -7.8289 101a 0.9062 5.75

93 singlet∆E (eV): 7.89Osc. strength : 1.81E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6675 94a -3.3368 2.73
69a -12.5711 94a -3.3368 8.51
70a -12.2767 94a -3.3368 1.56
71a -12.0430 94a -3.3368 20.43
72a -11.8573 94a -3.3368 1.74
75a -11.4875 95a -2.0342 4.26
75a -11.4875 96a -1.8255 2.3
77a -11.0430 95a -2.0342 1.31
77a -11.0430 96a -1.8255 2.32
78a -10.7674 95a -2.0342 6.1

94 singlet∆E (eV): 7.93Osc. strength : 1.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0430 94a -3.3368 3.79
76a -11.2261 95a -2.0342 1.75
77a -11.0430 95a -2.0342 15.38
77a -11.0430 96a -1.8255 1.56
78a -10.7674 95a -2.0342 30.58
78a -10.7674 96a -1.8255 3.04
79a -10.5095 95a -2.0342 2.5
79a -10.5095 96a -1.8255 20.78
92a -7.8289 101a 0.9062 1.15
92a -7.8289 105a 1.3746 1.01

95 singlet∆E (eV): 7.94Osc. strength : 7.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0430 94a -3.3368 1.01
77a -11.0430 95a -2.0342 1.22
78a -10.7674 96a -1.8255 1.76
86a -9.0775 98a -0.2886 1.73
87a -8.6211 105a 1.3746 1.03
88a -8.5284 99a 0.3933 1.17
89a -8.4648 101a 0.9062 1.23
90a -8.4186 99a 0.3933 2.22
90a -8.4186 100a 0.6363 1.98
91a -8.0043 97a -1.1206 1

96 singlet∆E (eV): 7.96Osc. strength : 5.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
69a -12.5711 94a -3.3368 1.63
71a -12.0430 94a -3.3368 1.25
78a -10.7674 95a -2.0342 1.42
79a -10.5095 96a -1.8255 1.71
87a -8.6211 99a 0.3933 1.4
88a -8.5284 99a 0.3933 4.65
88a -8.5284 100a 0.6363 2.81
90a -8.4186 99a 0.3933 5.26
90a -8.4186 100a 0.6363 15.28
92a -7.8289 101a 0.9062 7.43

97 singlet∆E (eV): 7.99Osc. strength : 9.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.0430 95a -2.0342 3.74
77a -11.0430 96a -1.8255 2.59
78a -10.7674 95a -2.0342 2.35
81a -10.1059 97a -1.1206 2.64
87a -8.6211 99a 0.3933 1
87a -8.6211 100a 0.6363 1.04
88a -8.5284 98a -0.2886 1.37
88a -8.5284 99a 0.3933 3.41
88a -8.5284 102a 1.0240 1.91
88a -8.5284 103a 1.0977 3.83

98 singlet∆E (eV): 8.00Osc. strength : 1.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6675 94a -3.3368 1.1
69a -12.5711 94a -3.3368 1.33
71a -12.0430 94a -3.3368 10.03
77a -11.0430 95a -2.0342 4.1
78a -10.7674 96a -1.8255 7.46
79a -10.5095 97a -1.1206 1.7
81a -10.1059 97a -1.1206 6.25
82a -9.8436 97a -1.1206 2.38
88a -8.5284 99a 0.3933 2.32
88a -8.5284 101a 0.9062 1.38

99 singlet∆E (eV): 8.03Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0430 94a -3.3368 2.94
77a -11.0430 95a -2.0342 2.37
77a -11.0430 97a -1.1206 2.17
78a -10.7674 96a -1.8255 1.66
78a -10.7674 97a -1.1206 3.77
79a -10.5095 97a -1.1206 6.82
80a -10.3761 97a -1.1206 1.12
81a -10.1059 97a -1.1206 25.43
82a -9.8436 97a -1.1206 5.36
87a -8.6211 99a 0.3933 2.86

100 singlet∆E (eV): 8.03Osc. strength : 1.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6675 94a -3.3368 1.58
69a -12.5711 94a -3.3368 2.58
71a -12.0430 94a -3.3368 5.94
75a -11.4875 95a -2.0342 1.67
78a -10.7674 96a -1.8255 1.79
78a -10.7674 97a -1.1206 1.37
79a -10.5095 97a -1.1206 2.29
81a -10.1059 97a -1.1206 4.68
87a -8.6211 100a 0.6363 1.8
88a -8.5284 99a 0.3933 4.12

Final results

Total Energy -1294.9957819 Eh
Final Single Point Energy -1294.89291905
Nuclear Repulsion 2382.02923617 Eh

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