GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 2_Closed_2_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321336
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 H35 0.965287
O1 C2 1.342982
C2 C21 1.489835
C2 O3 1.198171
C4 C5 1.442908
C4 C9 1.349724
C4 H25 1.083231
C5 C6 1.336844
C5 H26 1.082947
C6 H27 1.083407
C6 C7 1.492327
C7 H28 1.107463
C7 C8 1.517021
C7 C18 1.546581
C8 C9 1.431146
C8 C10 1.358323
C9 H29 1.083845
C10 C11 1.419970
C10 H30 1.082232
C11 C14 1.346899
C11 C12 1.484796
C12 O13 1.372966
C12 O16 1.188444
O13 C15 1.394385
C14 C15 1.465554
C14 C18 1.489151
C15 O17 1.189250
C18 H31 1.100722
C18 C19 1.508110
C19 C24 1.385786
C19 C20 1.390829
C20 H32 1.083228
C20 C21 1.384440
C21 C22 1.397291
C22 C36 1.487299
C22 C23 1.386461
C23 C24 1.386222
C23 H33 1.081760
C24 H34 1.083848
C36 O38 1.199655
C36 O37 1.341663
O37 H39 0.965127

Total SCF energy

Value Units
Total Energy -1294.99480254 Eh
Nuclear Repulsion 2372.46267676 Eh
Electronic Energy -3667.45747930 Eh
One Electron Energy -6482.44645751 Eh
Two Electron Energy 2814.98897821 Eh
Potential Energy -2584.59177372 Eh
Kinetic Energy 1289.59697118 Eh
Virial Ratio 2.00418567

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.30016 11.79985 -2.50031
y 1.24899 -1.06848 0.18052
z 10.08043 -8.43411 1.64632
μ [Debye] 7.62308

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 -47.590857 0.00 0 0.0000
1 singlet -47.486018 2.85 23009 434.612 2.45E-01 1.22 1.14E-01 -1.41 1.87
2 singlet -47.461320 3.52 28430 351.746 2.10E-02 -3.55E-01 -5.22E-02 3.37E-01 4.93E-01
3 singlet -47.449234 3.85 31082 321.729 3.75E-02 -2.22E-01 -5.90E-01 1.89E-02 6.30E-01
4 singlet -47.445841 3.95 31827 314.200 1.99E-02 2.55E-01 3.63E-01 -9.11E-02 4.53E-01
5 singlet -47.442620 4.03 32534 307.372 2.63E-02 -1.26E-01 -5.00E-01 1.28E-02 5.16E-01
6 singlet -47.439963 4.11 33117 301.961 1.87E-02 3.24E-01 9.77E-02 -2.66E-01 4.31E-01
7 singlet -47.431623 4.33 34948 286.146 1.62E-03 -7.00E-02 6.09E-02 8.19E-02 1.23E-01
8 singlet -47.424179 4.54 36581 273.366 1.37E-02 -1.21E-01 2.89E-01 1.59E-01 3.52E-01
9 singlet -47.423810 4.55 36662 272.762 1.07E-02 -1.98E-02 -2.85E-01 -1.19E-01 3.10E-01
10 singlet -47.422493 4.58 36951 270.629 1.02E-01 1.91E-01 8.76E-01 3.31E-01 9.56E-01
11 singlet -47.419920 4.65 37516 266.555 4.85E-02 1.58E-02 -5.53E-01 -3.46E-01 6.52E-01
12 singlet -47.412525 4.85 39139 255.502 1.49E-02 -2.10E-01 -2.78E-01 -6.43E-02 3.54E-01
13 singlet -47.407900 4.98 40154 249.042 2.97E-02 -2.66E-01 4.15E-01 -1.46E-03 4.93E-01
14 singlet -47.404481 5.07 40905 244.474 4.70E-03 -1.11E-01 1.58E-01 -1.72E-02 1.94E-01
15 singlet -47.403021 5.11 41225 242.574 2.60E-04 -7.02E-03 -2.06E-02 4.00E-02 4.56E-02
16 singlet -47.393570 5.37 43299 230.953 1.51E-02 -5.50E-02 2.67E-01 2.02E-01 3.39E-01
17 singlet -47.391183 5.43 43823 228.192 6.45E-04 6.71E-02 -1.71E-02 6.49E-03 6.96E-02
18 singlet -47.389225 5.49 44253 225.976 1.02E-02 1.62E-01 1.74E-01 -1.39E-01 2.76E-01
19 singlet -47.388802 5.50 44346 225.504 4.97E-03 -4.22E-02 7.94E-02 1.69E-01 1.92E-01
20 singlet -47.387446 5.54 44643 224.000 1.12E-01 2.76E-01 8.22E-01 2.84E-01 9.12E-01
21 singlet -47.386064 5.57 44947 222.488 4.95E-02 -1.98E-01 -5.36E-01 -1.90E-01 6.02E-01
22 singlet -47.383941 5.63 45413 220.206 1.57E-01 -4.80E-02 8.76E-01 6.08E-01 1.06
23 singlet -47.380539 5.72 46159 216.643 3.20E-02 2.76E-02 -4.04E-01 -2.52E-01 4.77E-01
24 singlet -47.375653 5.86 47232 211.725 2.89E-02 -1.51E-01 4.07E-01 -1.12E-01 4.49E-01
25 singlet -47.375198 5.87 47331 211.278 1.35E-02 2.90E-01 -9.87E-02 -1.15E-02 3.07E-01
26 singlet -47.374992 5.87 47377 211.076 8.80E-03 -2.45E-01 3.69E-04 2.71E-02 2.47E-01
27 singlet -47.372448 5.94 47935 208.618 6.22E-03 1.70E-01 -9.03E-02 7.37E-02 2.06E-01
28 singlet -47.371571 5.97 48127 207.784 6.48E-03 6.63E-02 3.35E-02 -1.97E-01 2.10E-01
29 singlet -47.369287 6.03 48629 205.642 1.47E-02 -7.18E-02 3.01E-01 6.44E-02 3.16E-01
30 singlet -47.369133 6.03 48663 205.499 1.19E-03 -4.33E-02 5.44E-02 5.66E-02 8.97E-02
31 singlet -47.368309 6.06 48843 204.738 4.30E-03 1.31E-01 4.56E-02 -9.85E-02 1.70E-01
32 singlet -47.364814 6.15 49611 201.572 3.69E-02 -3.96E-01 1.35E-01 2.64E-01 4.95E-01
33 singlet -47.362622 6.21 50092 199.637 2.00E-01 9.11E-01 -2.29E-01 -6.57E-01 1.14
34 singlet -47.360379 6.27 50584 197.694 1.10E-01 3.13E-01 -6.16E-01 4.93E-01 8.49E-01
35 singlet -47.358831 6.31 50924 196.375 9.25E-02 -5.91E-01 8.21E-02 4.90E-01 7.73E-01
36 singlet -47.355830 6.40 51582 193.868 5.86E-02 4.11E-01 -3.08E-01 -3.31E-01 6.12E-01
37 singlet -47.353461 6.46 52102 191.933 8.76E-02 -3.00E-02 -7.40E-01 -6.91E-02 7.44E-01
38 singlet -47.351186 6.52 52601 190.111 9.72E-03 -2.01E-01 5.50E-02 1.31E-01 2.46E-01
39 singlet -47.350675 6.54 52714 189.706 4.92E-02 -1.01E-01 5.22E-01 1.57E-01 5.54E-01
40 singlet -47.349671 6.56 52934 188.917 1.08E-01 5.40E-01 2.11E-01 -5.79E-01 8.20E-01
41 singlet -47.349070 6.58 53066 188.447 1.49E-03 -4.10E-02 4.22E-02 -7.62E-02 9.63E-02
42 singlet -47.346775 6.64 53569 186.675 9.29E-02 -5.28E-01 -6.16E-02 5.37E-01 7.55E-01
43 singlet -47.346215 6.66 53692 186.248 3.54E-01 -5.98E-01 1.34 -2.26E-02 1.47
44 singlet -47.344862 6.69 53989 185.224 3.63E-02 -3.62E-01 2.92E-01 7.23E-02 4.70E-01
45 singlet -47.344184 6.71 54138 184.715 8.37E-02 3.02E-01 5.14E-01 3.91E-01 7.13E-01
46 singlet -47.342708 6.75 54462 183.616 1.07E-01 6.23E-01 -2.82E-01 -4.25E-01 8.06E-01
47 singlet -47.342617 6.75 54482 183.548 2.78E-03 -2.91E-02 8.46E-02 -9.39E-02 1.29E-01
48 singlet -47.340895 6.80 54860 182.284 1.10E-01 3.72E-01 6.04E-01 4.00E-01 8.15E-01
49 singlet -47.339753 6.83 55111 181.455 3.72E-02 -4.50E-01 -1.25E-01 6.41E-02 4.71E-01
50 singlet -47.339085 6.85 55257 180.973 2.74E-02 2.47E-01 -2.76E-01 1.61E-01 4.04E-01
51 singlet -47.337887 6.88 55520 180.117 2.14E-02 3.29E-01 -1.20E-01 6.24E-02 3.56E-01
52 singlet -47.335189 6.96 56112 178.216 1.70E-02 -2.70E-01 1.35E-01 -9.04E-02 3.16E-01
53 singlet -47.334431 6.98 56279 177.689 1.37E-01 -5.26E-01 7.23E-01 7.94E-02 8.97E-01
54 singlet -47.333367 7.01 56512 176.955 7.04E-02 1.14E-01 -6.27E-01 -6.03E-02 6.40E-01
55 singlet -47.333037 7.02 56585 176.728 3.69E-02 -3.28E-01 3.05E-01 -1.16E-01 4.63E-01
56 singlet -47.331801 7.05 56856 175.885 2.60E-03 -1.12E-01 4.91E-02 -8.89E-03 1.22E-01
57 singlet -47.331493 7.06 56924 175.676 9.50E-03 -5.33E-02 2.51E-02 -2.26E-01 2.34E-01
58 singlet -47.329878 7.10 57278 174.589 9.86E-03 -1.37E-01 9.71E-02 -1.68E-01 2.38E-01
59 singlet -47.329017 7.12 57467 174.015 5.67E-02 1.09E-01 -5.37E-01 -1.53E-01 5.70E-01
60 singlet -47.328443 7.14 57593 173.634 1.32E-02 -2.05E-01 1.79E-01 -3.84E-02 2.75E-01
61 singlet -47.327945 7.15 57702 173.306 4.16E-03 -1.00E-01 3.41E-02 1.11E-01 1.54E-01
62 singlet -47.327462 7.17 57808 172.988 4.67E-02 -1.60E-01 4.85E-01 -6.71E-02 5.16E-01
63 singlet -47.326465 7.19 58027 172.335 2.83E-02 2.77E-01 3.73E-02 -2.87E-01 4.01E-01
64 singlet -47.325017 7.23 58345 171.397 9.96E-03 -5.51E-02 1.27E-01 1.92E-01 2.37E-01
65 singlet -47.324939 7.24 58362 171.346 2.91E-02 -2.07E-01 -8.36E-02 -3.38E-01 4.05E-01
66 singlet -47.323859 7.27 58599 170.653 5.12E-02 -2.81E-01 -4.15E-01 -1.89E-01 5.36E-01
67 singlet -47.323132 7.29 58759 170.189 1.22E-02 7.82E-02 2.25E-01 1.07E-01 2.61E-01
68 singlet -47.322068 7.31 58992 169.516 7.76E-03 1.54E-01 1.01E-01 9.59E-02 2.08E-01
69 singlet -47.321136 7.34 59197 168.930 2.98E-03 7.19E-02 -1.05E-01 -1.87E-02 1.28E-01
70 singlet -47.320138 7.37 59416 168.307 2.07E-02 -1.48E-02 -2.54E-01 -2.24E-01 3.39E-01
71 singlet -47.319694 7.38 59513 168.032 3.72E-02 -4.14E-02 3.16E-01 3.23E-01 4.53E-01
72 singlet -47.318057 7.42 59872 167.024 9.16E-03 2.11E-02 -6.52E-02 -2.13E-01 2.24E-01
73 singlet -47.317725 7.43 59945 166.821 6.50E-03 -1.22E-01 -1.20E-01 7.87E-02 1.89E-01
74 singlet -47.317092 7.45 60084 166.435 3.44E-02 2.24E-01 -2.97E-01 -2.22E-01 4.34E-01
75 singlet -47.315369 7.50 60462 165.394 9.00E-02 4.15E-01 -1.62E-01 -5.39E-01 7.00E-01
76 singlet -47.313253 7.55 60927 164.133 6.73E-02 3.11E-01 5.03E-01 -1.12E-01 6.03E-01
77 singlet -47.312334 7.58 61129 163.591 4.56E-02 -1.95E-01 3.60E-01 2.77E-01 4.95E-01
78 singlet -47.311740 7.60 61259 163.243 2.66E-02 2.96E-01 -2.29E-01 -5.19E-02 3.78E-01
79 singlet -47.310620 7.63 61505 162.591 2.92E-02 -5.10E-02 -8.76E-02 -3.82E-01 3.95E-01
80 singlet -47.310105 7.64 61618 162.293 2.12E-02 8.34E-02 2.30E-01 2.31E-01 3.36E-01
81 singlet -47.309969 7.64 61647 162.214 2.77E-03 -8.94E-02 7.55E-02 -3.32E-02 1.21E-01
82 singlet -47.309038 7.67 61852 161.678 3.87E-02 -2.81E-01 3.34E-01 1.23E-01 4.54E-01
83 singlet -47.307155 7.72 62265 160.605 1.71E-02 -1.69E-01 2.43E-01 4.90E-02 3.00E-01
84 singlet -47.306855 7.73 62331 160.435 2.79E-03 -2.44E-02 1.11E-01 4.22E-02 1.21E-01
85 singlet -47.305593 7.76 62608 159.726 2.41E-02 -2.60E-02 -3.39E-01 -1.03E-01 3.55E-01
86 singlet -47.304142 7.80 62926 158.917 5.15E-02 -3.76E-01 -3.04E-01 -1.87E-01 5.19E-01
87 singlet -47.304122 7.80 62931 158.906 2.76E-03 -3.46E-02 1.15E-01 -3.95E-03 1.20E-01
88 singlet -47.303248 7.83 63123 158.424 1.66E-02 2.03E-01 1.47E-01 1.52E-01 2.94E-01
89 singlet -47.302576 7.84 63270 158.054 3.74E-03 -6.02E-03 -1.28E-02 -1.38E-01 1.39E-01
90 singlet -47.301920 7.86 63414 157.695 3.93E-03 9.78E-02 -8.89E-02 5.43E-02 1.43E-01
91 singlet -47.301606 7.87 63483 157.524 3.18E-02 -3.24E-01 -1.91E-01 -1.51E-01 4.06E-01
92 singlet -47.301569 7.87 63491 157.504 9.19E-03 6.77E-02 2.00E-01 5.18E-02 2.18E-01
93 singlet -47.300476 7.90 63731 156.911 3.16E-02 -9.84E-02 -1.49E-01 -3.62E-01 4.04E-01
94 singlet -47.300402 7.90 63747 156.871 8.41E-02 3.54E-01 5.14E-01 2.09E-01 6.59E-01
95 singlet -47.298684 7.95 64124 155.949 1.06E-02 -2.55E-02 2.29E-01 -3.76E-02 2.33E-01
96 singlet -47.298283 7.96 64212 155.735 4.21E-02 2.74E-01 -3.21E-01 -1.93E-01 4.64E-01
97 singlet -47.297900 7.97 64296 155.532 2.16E-02 -1.00E-02 -8.22E-02 -3.22E-01 3.32E-01
98 singlet -47.297590 7.98 64364 155.367 6.03E-02 -4.59E-01 -2.29E-01 -2.11E-01 5.55E-01
99 singlet -47.296883 8.00 64520 154.993 6.35E-02 3.04E-01 -3.99E-01 -2.68E-01 5.69E-01
100 singlet -47.295211 8.04 64886 154.117 2.97E-02 2.69E-01 2.52E-01 -1.21E-01 3.88E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.85Osc. strength : 2.45E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -7.7644 94a -3.3067 1.51
93a -6.5651 94a -3.3067 92.2

2 singlet∆E (eV): 3.52Osc. strength : 2.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 94a -3.3067 9.18
90a -8.3534 94a -3.3067 15.4
91a -8.0282 94a -3.3067 6.54
92a -7.7644 94a -3.3067 62.2
93a -6.5651 94a -3.3067 1.4

3 singlet∆E (eV): 3.85Osc. strength : 3.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 94a -3.3067 4.66
88a -8.4817 94a -3.3067 2.59
89a -8.3987 94a -3.3067 10.33
90a -8.3534 94a -3.3067 10.23
91a -8.0282 94a -3.3067 1.58
92a -7.7644 94a -3.3067 5.82
93a -6.5651 95a -1.9966 60.12

4 singlet∆E (eV): 3.95Osc. strength : 1.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 94a -3.3067 11.06
90a -8.3534 94a -3.3067 3.28
91a -8.0282 94a -3.3067 38.97
92a -7.7644 94a -3.3067 23.16
93a -6.5651 95a -1.9966 17.85
93a -6.5651 96a -1.7726 2.55

5 singlet∆E (eV): 4.03Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 94a -3.3067 13.68
90a -8.3534 94a -3.3067 16.04
91a -8.0282 94a -3.3067 49.38
92a -7.7644 94a -3.3067 2.23
93a -6.5651 95a -1.9966 7.45
93a -6.5651 96a -1.7726 7.87

6 singlet∆E (eV): 4.11Osc. strength : 1.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 94a -3.3067 7.35
89a -8.3987 94a -3.3067 4.21
90a -8.3534 94a -3.3067 2.04
91a -8.0282 94a -3.3067 1.28
92a -7.7644 94a -3.3067 2.9
93a -6.5651 96a -1.7726 78.89

7 singlet∆E (eV): 4.33Osc. strength : 1.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0715 94a -3.3067 81.71
86a -9.0715 95a -1.9966 2.87
86a -9.0715 96a -1.7726 1.74
87a -8.5660 94a -3.3067 2.98
88a -8.4817 94a -3.3067 1.1
90a -8.3534 94a -3.3067 4.58

8 singlet∆E (eV): 4.54Osc. strength : 1.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4817 94a -3.3067 2.8
89a -8.3987 94a -3.3067 1.7
93a -6.5651 97a -1.2641 90.55

9 singlet∆E (eV): 4.55Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0715 94a -3.3067 5.1
87a -8.5660 94a -3.3067 15.92
88a -8.4817 94a -3.3067 45.06
89a -8.3987 94a -3.3067 4.27
90a -8.3534 94a -3.3067 21.45
91a -8.0282 94a -3.3067 1.31
93a -6.5651 97a -1.2641 2.77

10 singlet∆E (eV): 4.58Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6093 94a -3.3067 3.45
86a -9.0715 94a -3.3067 1.79
89a -8.3987 94a -3.3067 68.66
90a -8.3534 94a -3.3067 3.68
93a -6.5651 95a -1.9966 5.97
93a -6.5651 96a -1.7726 5.12
93a -6.5651 97a -1.2641 4.18
93a -6.5651 98a -0.2437 1.03

11 singlet∆E (eV): 4.65Osc. strength : 4.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6093 94a -3.3067 1.9
86a -9.0715 94a -3.3067 1.61
87a -8.5660 94a -3.3067 25.85
88a -8.4817 94a -3.3067 42.71
90a -8.3534 94a -3.3067 18.57
93a -6.5651 95a -1.9966 1.94
93a -6.5651 96a -1.7726 1.45
93a -6.5651 98a -0.2437 1.16

12 singlet∆E (eV): 4.85Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 95a -1.9966 2.71
87a -8.5660 96a -1.7726 4.21
88a -8.4817 95a -1.9966 1.24
88a -8.4817 96a -1.7726 1.82
89a -8.3987 95a -1.9966 1.2
89a -8.3987 96a -1.7726 1.4
90a -8.3534 95a -1.9966 9.97
90a -8.3534 96a -1.7726 15.72
91a -8.0282 95a -1.9966 2.8
91a -8.0282 96a -1.7726 4.15

13 singlet∆E (eV): 4.98Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 97a -1.2641 1.95
88a -8.4817 95a -1.9966 1.1
88a -8.4817 96a -1.7726 2.63
88a -8.4817 97a -1.2641 1.05
90a -8.3534 97a -1.2641 1.05
91a -8.0282 95a -1.9966 35.36
91a -8.0282 96a -1.7726 23.51
92a -7.7644 95a -1.9966 7.84
92a -7.7644 97a -1.2641 17.86

14 singlet∆E (eV): 5.07Osc. strength : 4.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 96a -1.7726 1.66
88a -8.4817 95a -1.9966 17.6
88a -8.4817 96a -1.7726 22.58
88a -8.4817 101a 0.8516 1.07
89a -8.3987 95a -1.9966 9.29
89a -8.3987 96a -1.7726 12.54
90a -8.3534 95a -1.9966 2.36
90a -8.3534 97a -1.2641 1.41
90a -8.3534 99a 0.5781 1.61
91a -8.0282 97a -1.2641 2.12

15 singlet∆E (eV): 5.11Osc. strength : 2.60E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 94a -3.3067 2.17
88a -8.4817 95a -1.9966 1
88a -8.4817 96a -1.7726 2.51
90a -8.3534 95a -1.9966 8.15
91a -8.0282 96a -1.7726 3.16
92a -7.7644 95a -1.9966 40.67
92a -7.7644 96a -1.7726 31.27
92a -7.7644 97a -1.2641 6.39

16 singlet∆E (eV): 5.37Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.8639 94a -3.3067 10.71
87a -8.5660 94a -3.3067 1.03
88a -8.4817 95a -1.9966 2.79
89a -8.3987 94a -3.3067 1.41
89a -8.3987 95a -1.9966 11.93
89a -8.3987 96a -1.7726 1.81
90a -8.3534 95a -1.9966 2.02
90a -8.3534 96a -1.7726 1.14
93a -6.5651 98a -0.2437 60.78

17 singlet∆E (eV): 5.43Osc. strength : 6.45E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.8639 94a -3.3067 2.31
87a -8.5660 95a -1.9966 5.59
88a -8.4817 95a -1.9966 1.52
90a -8.3534 96a -1.7726 1.41
91a -8.0282 95a -1.9966 42.61
91a -8.0282 96a -1.7726 32.84
92a -7.7644 95a -1.9966 5.32
92a -7.7644 97a -1.2641 1.01
93a -6.5651 98a -0.2437 1.25

18 singlet∆E (eV): 5.49Osc. strength : 1.02E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4460 94a -3.3067 1.35
81a -10.0880 94a -3.3067 35.27
82a -9.8639 94a -3.3067 18.06
83a -9.6852 94a -3.3067 1.9
85a -9.3575 94a -3.3067 18.44
86a -9.0715 94a -3.3067 1.55
86a -9.0715 95a -1.9966 1.69
87a -8.5660 95a -1.9966 5.13
90a -8.3534 95a -1.9966 2.29
93a -6.5651 98a -0.2437 6.29

19 singlet∆E (eV): 5.50Osc. strength : 4.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 94a -3.3067 3.85
83a -9.6852 94a -3.3067 2.96
85a -9.3575 94a -3.3067 68.17
87a -8.5660 95a -1.9966 4.57
87a -8.5660 96a -1.7726 1.37
90a -8.3534 95a -1.9966 5.95
91a -8.0282 95a -1.9966 1.29
91a -8.0282 96a -1.7726 1.53
92a -7.7644 96a -1.7726 2.13
93a -6.5651 98a -0.2437 2.44

20 singlet∆E (eV): 5.53Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 94a -3.3067 3.8
82a -9.8639 94a -3.3067 8.09
83a -9.6852 94a -3.3067 1.3
84a -9.6093 94a -3.3067 1.01
85a -9.3575 94a -3.3067 6.91
87a -8.5660 95a -1.9966 2.57
87a -8.5660 96a -1.7726 2.14
88a -8.4817 97a -1.2641 1.64
89a -8.3987 95a -1.9966 1.68
90a -8.3534 95a -1.9966 31.31

21 singlet∆E (eV): 5.57Osc. strength : 4.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 94a -3.3067 1.14
82a -9.8639 94a -3.3067 11.87
86a -9.0715 95a -1.9966 1.21
87a -8.5660 95a -1.9966 9.01
87a -8.5660 96a -1.7726 1.08
88a -8.4817 95a -1.9966 2.38
88a -8.4817 97a -1.2641 2.11
89a -8.3987 95a -1.9966 4.56
89a -8.3987 97a -1.2641 1.07
90a -8.3534 96a -1.7726 24.43

22 singlet∆E (eV): 5.63Osc. strength : 1.57E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 94a -3.3067 1.56
82a -9.8639 94a -3.3067 1.35
83a -9.6852 94a -3.3067 1.12
84a -9.6093 94a -3.3067 52.51
87a -8.5660 94a -3.3067 1.13
87a -8.5660 95a -1.9966 7.92
87a -8.5660 96a -1.7726 1.19
88a -8.4817 95a -1.9966 3.73
89a -8.3987 94a -3.3067 1.57
89a -8.3987 95a -1.9966 14.84

23 singlet∆E (eV): 5.72Osc. strength : 3.20E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.7093 94a -3.3067 1.72
80a -10.4460 94a -3.3067 3.61
81a -10.0880 94a -3.3067 18.54
82a -9.8639 94a -3.3067 22.85
84a -9.6093 94a -3.3067 20.42
87a -8.5660 95a -1.9966 6.57
88a -8.4817 95a -1.9966 2.06
89a -8.3987 95a -1.9966 14.61
90a -8.3534 96a -1.7726 2.04

24 singlet∆E (eV): 5.86Osc. strength : 2.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.8639 94a -3.3067 1.77
83a -9.6852 94a -3.3067 13.81
87a -8.5660 97a -1.2641 6.07
88a -8.4817 95a -1.9966 8.19
88a -8.4817 97a -1.2641 8.2
89a -8.3987 95a -1.9966 5.78
89a -8.3987 96a -1.7726 11.13
90a -8.3534 95a -1.9966 1.99
90a -8.3534 97a -1.2641 18.42
91a -8.0282 96a -1.7726 1.06

25 singlet∆E (eV): 5.87Osc. strength : 1.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 94a -3.3067 2.56
82a -9.8639 94a -3.3067 1.2
83a -9.6852 94a -3.3067 61.1
85a -9.3575 94a -3.3067 1.16
87a -8.5660 97a -1.2641 2.03
88a -8.4817 95a -1.9966 8.48
88a -8.4817 96a -1.7726 1.69
88a -8.4817 97a -1.2641 1.01
89a -8.3987 96a -1.7726 1.18
90a -8.3534 96a -1.7726 2.73

26 singlet∆E (eV): 5.87Osc. strength : 8.80E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 94a -3.3067 4.84
82a -9.8639 94a -3.3067 1.23
83a -9.6852 94a -3.3067 13.77
86a -9.0715 95a -1.9966 2.34
87a -8.5660 95a -1.9966 2.86
87a -8.5660 96a -1.7726 2.49
88a -8.4817 95a -1.9966 7.03
88a -8.4817 96a -1.7726 11.96
88a -8.4817 97a -1.2641 1.11
89a -8.3987 95a -1.9966 3.1

27 singlet∆E (eV): 5.94Osc. strength : 6.22E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 94a -3.3067 3.06
86a -9.0715 95a -1.9966 9.04
87a -8.5660 95a -1.9966 2.15
87a -8.5660 96a -1.7726 17.88
87a -8.5660 97a -1.2641 1.68
88a -8.4817 95a -1.9966 4.76
88a -8.4817 96a -1.7726 1.82
88a -8.4817 97a -1.2641 9.8
89a -8.3987 95a -1.9966 2.76
89a -8.3987 96a -1.7726 3.68

28 singlet∆E (eV): 5.97Osc. strength : 6.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0715 96a -1.7726 1.88
87a -8.5660 95a -1.9966 28.62
87a -8.5660 96a -1.7726 11.19
88a -8.4817 96a -1.7726 4.71
88a -8.4817 97a -1.2641 6.6
89a -8.3987 96a -1.7726 12.33
90a -8.3534 95a -1.9966 5.76
90a -8.3534 96a -1.7726 18.61
90a -8.3534 97a -1.2641 2.3
91a -8.0282 96a -1.7726 1.27

29 singlet∆E (eV): 6.03Osc. strength : 1.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4460 94a -3.3067 10.28
81a -10.0880 94a -3.3067 2.64
86a -9.0715 95a -1.9966 11.18
86a -9.0715 96a -1.7726 1.28
87a -8.5660 95a -1.9966 3.19
87a -8.5660 96a -1.7726 13.65
87a -8.5660 97a -1.2641 4.07
88a -8.4817 97a -1.2641 7.44
89a -8.3987 97a -1.2641 11.61
90a -8.3534 95a -1.9966 1.01

30 singlet∆E (eV): 6.03Osc. strength : 1.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2784 94a -3.3067 1.11
78a -10.7329 94a -3.3067 3.14
79a -10.7093 94a -3.3067 5.71
80a -10.4460 94a -3.3067 53.49
81a -10.0880 94a -3.3067 1.6
83a -9.6852 94a -3.3067 1
87a -8.5660 96a -1.7726 4.42
88a -8.4817 95a -1.9966 2.26
88a -8.4817 96a -1.7726 2.02
88a -8.4817 97a -1.2641 2.49

31 singlet∆E (eV): 6.06Osc. strength : 4.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4460 94a -3.3067 6.75
87a -8.5660 95a -1.9966 1.53
88a -8.4817 95a -1.9966 26.56
88a -8.4817 96a -1.7726 30.99
88a -8.4817 97a -1.2641 1.71
89a -8.3987 95a -1.9966 12.45
89a -8.3987 96a -1.7726 7.99
90a -8.3534 95a -1.9966 1.87
90a -8.3534 96a -1.7726 1.29
90a -8.3534 97a -1.2641 1.43

32 singlet∆E (eV): 6.15Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -10.4460 94a -3.3067 2.99
86a -9.0715 94a -3.3067 2.79
86a -9.0715 95a -1.9966 40.2
86a -9.0715 96a -1.7726 12.35
86a -9.0715 98a -0.2437 1.41
87a -8.5660 95a -1.9966 2.54
87a -8.5660 96a -1.7726 14.38
89a -8.3987 95a -1.9966 2.97
89a -8.3987 96a -1.7726 2.96
90a -8.3534 95a -1.9966 1.87

33 singlet∆E (eV): 6.21Osc. strength : 2.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7329 94a -3.3067 1.51
79a -10.7093 94a -3.3067 14.83
81a -10.0880 94a -3.3067 7.11
82a -9.8639 94a -3.3067 3.76
84a -9.6093 94a -3.3067 1.62
86a -9.0715 95a -1.9966 3.09
87a -8.5660 95a -1.9966 2.08
87a -8.5660 96a -1.7726 8.25
88a -8.4817 95a -1.9966 2.52
88a -8.4817 97a -1.2641 1.08

34 singlet∆E (eV): 6.27Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 94a -3.3067 1.19
86a -9.0715 97a -1.2641 2.1
87a -8.5660 96a -1.7726 1.19
87a -8.5660 97a -1.2641 11.5
88a -8.4817 96a -1.7726 5.99
88a -8.4817 97a -1.2641 2.65
89a -8.3987 95a -1.9966 1.02
89a -8.3987 97a -1.2641 5.58
90a -8.3534 97a -1.2641 26.93
91a -8.0282 95a -1.9966 1.5

35 singlet∆E (eV): 6.31Osc. strength : 9.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 94a -3.3067 2.63
82a -9.8639 94a -3.3067 1.58
82a -9.8639 95a -1.9966 1.3
84a -9.6093 94a -3.3067 5.81
88a -8.4817 95a -1.9966 1.27
88a -8.4817 97a -1.2641 2.05
89a -8.3987 95a -1.9966 1.31
89a -8.3987 96a -1.7726 1.52
89a -8.3987 97a -1.2641 8.73
90a -8.3534 97a -1.2641 3.75

36 singlet∆E (eV): 6.40Osc. strength : 5.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -8.4817 97a -1.2641 17.44
89a -8.3987 97a -1.2641 52.31
90a -8.3534 97a -1.2641 6.27
93a -6.5651 98a -0.2437 1.82
93a -6.5651 99a 0.5781 2.92
93a -6.5651 100a 0.6908 5.12
93a -6.5651 102a 0.9682 2.29

37 singlet∆E (eV): 6.46Osc. strength : 8.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 94a -3.3067 1.7
79a -10.7093 94a -3.3067 46.23
80a -10.4460 94a -3.3067 7.54
81a -10.0880 94a -3.3067 1.15
81a -10.0880 95a -1.9966 1.59
84a -9.6093 94a -3.3067 2.4
84a -9.6093 95a -1.9966 1.72
86a -9.0715 96a -1.7726 1.14
88a -8.4817 97a -1.2641 1.61
91a -8.0282 97a -1.2641 1.15

38 singlet∆E (eV): 6.52Osc. strength : 9.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 94a -3.3067 1.29
78a -10.7329 94a -3.3067 2.14
81a -10.0880 95a -1.9966 1.84
85a -9.3575 95a -1.9966 6.62
85a -9.3575 96a -1.7726 3.41
86a -9.0715 95a -1.9966 9.35
86a -9.0715 96a -1.7726 28.05
87a -8.5660 97a -1.2641 8.06
88a -8.4817 97a -1.2641 1.27
93a -6.5651 99a 0.5781 23.44

39 singlet∆E (eV): 6.54Osc. strength : 4.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 94a -3.3067 4.07
78a -10.7329 94a -3.3067 5.35
81a -10.0880 95a -1.9966 2.14
85a -9.3575 95a -1.9966 20.94
85a -9.3575 96a -1.7726 14.97
86a -9.0715 95a -1.9966 3.23
86a -9.0715 96a -1.7726 9.4
87a -8.5660 95a -1.9966 1.98
87a -8.5660 96a -1.7726 1.46
87a -8.5660 97a -1.2641 3.41

40 singlet∆E (eV): 6.56Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.8639 94a -3.3067 1.09
82a -9.8639 95a -1.9966 1.34
85a -9.3575 95a -1.9966 8.58
85a -9.3575 96a -1.7726 4.68
86a -9.0715 95a -1.9966 5.27
86a -9.0715 96a -1.7726 14.89
89a -8.3987 97a -1.2641 1.04
93a -6.5651 98a -0.2437 1.07
93a -6.5651 99a 0.5781 45.27
93a -6.5651 101a 0.8516 1.58

41 singlet∆E (eV): 6.58Osc. strength : 1.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6311 94a -3.3067 3.85
75a -11.5244 94a -3.3067 1.47
77a -10.9146 94a -3.3067 17.61
78a -10.7329 94a -3.3067 40.98
80a -10.4460 94a -3.3067 1.75
81a -10.0880 95a -1.9966 2.68
81a -10.0880 96a -1.7726 1.4
82a -9.8639 95a -1.9966 2.02
84a -9.6093 95a -1.9966 1.9
85a -9.3575 95a -1.9966 1.95

42 singlet∆E (eV): 6.64Osc. strength : 9.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -9.8639 94a -3.3067 1.15
93a -6.5651 99a 0.5781 13.33
93a -6.5651 100a 0.6908 5.22
93a -6.5651 101a 0.8516 52.35
93a -6.5651 102a 0.9682 12.87
93a -6.5651 103a 1.1541 1.42
93a -6.5651 105a 1.3218 1.97

43 singlet∆E (eV): 6.66Osc. strength : 3.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 94a -3.3067 5.99
78a -10.7329 94a -3.3067 4.87
79a -10.7093 94a -3.3067 2.01
85a -9.3575 95a -1.9966 1.02
86a -9.0715 96a -1.7726 1.27
87a -8.5660 96a -1.7726 1.7
87a -8.5660 97a -1.2641 25.23
88a -8.4817 96a -1.7726 1.91
88a -8.4817 97a -1.2641 4.44
90a -8.3534 97a -1.2641 1.22

44 singlet∆E (eV): 6.69Osc. strength : 3.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6311 94a -3.3067 2.31
77a -10.9146 94a -3.3067 22.18
78a -10.7329 94a -3.3067 27.09
79a -10.7093 94a -3.3067 7.2
81a -10.0880 95a -1.9966 3.94
82a -9.8639 95a -1.9966 3.48
84a -9.6093 95a -1.9966 3.1
86a -9.0715 96a -1.7726 1.51
87a -8.5660 97a -1.2641 5.46
92a -7.7644 98a -0.2437 1.18

45 singlet∆E (eV): 6.71Osc. strength : 8.37E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5244 94a -3.3067 1.36
76a -11.2784 94a -3.3067 1.23
78a -10.7329 94a -3.3067 1.51
85a -9.3575 95a -1.9966 13.48
85a -9.3575 96a -1.7726 2.51
86a -9.0715 96a -1.7726 1.16
87a -8.5660 96a -1.7726 1.22
87a -8.5660 97a -1.2641 6.19
88a -8.4817 97a -1.2641 3.95
90a -8.3534 97a -1.2641 3.57

46 singlet∆E (eV): 6.75Osc. strength : 1.07E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5244 94a -3.3067 1.63
76a -11.2784 94a -3.3067 1.07
77a -10.9146 94a -3.3067 1.31
78a -10.7329 94a -3.3067 3.9
79a -10.7093 94a -3.3067 2.19
80a -10.4460 94a -3.3067 1.54
87a -8.5660 97a -1.2641 2.31
92a -7.7644 98a -0.2437 15.01
93a -6.5651 100a 0.6908 1.63
93a -6.5651 101a 0.8516 8.93

47 singlet∆E (eV): 6.75Osc. strength : 2.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 94a -3.3067 1.37
78a -10.7329 94a -3.3067 1.15
81a -10.0880 95a -1.9966 1.24
92a -7.7644 98a -0.2437 17.1
93a -6.5651 99a 0.5781 1.43
93a -6.5651 101a 0.8516 3.23
93a -6.5651 102a 0.9682 4.06
93a -6.5651 104a 1.1999 51.33
93a -6.5651 105a 1.3218 8.66

48 singlet∆E (eV): 6.80Osc. strength : 1.10E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.5244 94a -3.3067 2.58
76a -11.2784 94a -3.3067 1.33
83a -9.6852 95a -1.9966 3.69
83a -9.6852 96a -1.7726 3.08
84a -9.6093 95a -1.9966 1.63
85a -9.3575 95a -1.9966 6.75
85a -9.3575 96a -1.7726 1.61
87a -8.5660 97a -1.2641 3.06
88a -8.4817 97a -1.2641 2.7
90a -8.3534 97a -1.2641 1.04

49 singlet∆E (eV): 6.83Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.8044 94a -3.3067 2.63
73a -11.7498 94a -3.3067 1.17
74a -11.6311 94a -3.3067 7.79
75a -11.5244 94a -3.3067 41.74
76a -11.2784 94a -3.3067 18.61
78a -10.7329 94a -3.3067 1.44
79a -10.7093 94a -3.3067 1.61
82a -9.8639 95a -1.9966 1.29
87a -8.5660 97a -1.2641 1.52
91a -8.0282 97a -1.2641 1.49

50 singlet∆E (eV): 6.85Osc. strength : 2.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 94a -3.3067 15.05
81a -10.0880 95a -1.9966 6.8
82a -9.8639 95a -1.9966 9.1
82a -9.8639 96a -1.7726 1.07
83a -9.6852 95a -1.9966 28.76
83a -9.6852 96a -1.7726 14.08
84a -9.6093 95a -1.9966 5.76
87a -8.5660 97a -1.2641 1.38
90a -8.3534 99a 0.5781 1.28
92a -7.7644 98a -0.2437 2.22

51 singlet∆E (eV): 6.88Osc. strength : 2.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 94a -3.3067 15.5
81a -10.0880 95a -1.9966 10.62
81a -10.0880 96a -1.7726 2.57
82a -9.8639 95a -1.9966 16.55
82a -9.8639 96a -1.7726 1.54
83a -9.6852 95a -1.9966 14.83
83a -9.6852 96a -1.7726 17.9
85a -9.3575 96a -1.7726 1.68
90a -8.3534 99a 0.5781 1.21
93a -6.5651 102a 0.9682 1.23

52 singlet∆E (eV): 6.96Osc. strength : 1.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -9.6852 96a -1.7726 1.19
85a -9.3575 95a -1.9966 27.28
85a -9.3575 96a -1.7726 44.26
88a -8.4817 99a 0.5781 3.58
88a -8.4817 101a 0.8516 1.45
91a -8.0282 99a 0.5781 4.74

53 singlet∆E (eV): 6.98Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -9.6093 95a -1.9966 1.62
85a -9.3575 95a -1.9966 6.2
85a -9.3575 96a -1.7726 10.98
87a -8.5660 97a -1.2641 2.22
88a -8.4817 99a 0.5781 4.62
88a -8.4817 101a 0.8516 3.62
90a -8.3534 99a 0.5781 2.68
91a -8.0282 95a -1.9966 1.06
91a -8.0282 96a -1.7726 2.89
91a -8.0282 97a -1.2641 1.15

54 singlet∆E (eV): 7.01Osc. strength : 7.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.7093 94a -3.3067 1.44
81a -10.0880 95a -1.9966 2.23
81a -10.0880 96a -1.7726 1.81
83a -9.6852 95a -1.9966 3.49
84a -9.6093 95a -1.9966 60.93
84a -9.6093 96a -1.7726 1.8
89a -8.3987 98a -0.2437 2.56
90a -8.3534 99a 0.5781 1.17
92a -7.7644 99a 0.5781 2.39
93a -6.5651 102a 0.9682 1.6

55 singlet∆E (eV): 7.02Osc. strength : 3.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 96a -1.7726 1.33
82a -9.8639 95a -1.9966 4.9
84a -9.6093 95a -1.9966 3.15
85a -9.3575 96a -1.7726 2.7
86a -9.0715 97a -1.2641 12.12
87a -8.5660 99a 0.5781 1.1
88a -8.4817 97a -1.2641 1.2
88a -8.4817 99a 0.5781 6.69
89a -8.3987 99a 0.5781 7.2
90a -8.3534 96a -1.7726 1.25

56 singlet∆E (eV): 7.05Osc. strength : 2.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 95a -1.9966 8.95
82a -9.8639 95a -1.9966 6.71
82a -9.8639 96a -1.7726 2.53
86a -9.0715 97a -1.2641 17.26
88a -8.4817 98a -0.2437 1.07
88a -8.4817 99a 0.5781 2.73
89a -8.3987 98a -0.2437 1.75
89a -8.3987 99a 0.5781 2.49
90a -8.3534 98a -0.2437 1.65
90a -8.3534 99a 0.5781 1.36

57 singlet∆E (eV): 7.06Osc. strength : 9.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2784 94a -3.3067 1.18
81a -10.0880 95a -1.9966 3.9
82a -9.8639 95a -1.9966 2.68
85a -9.3575 97a -1.2641 1.27
86a -9.0715 97a -1.2641 48.45
87a -8.5660 97a -1.2641 1.09
93a -6.5651 102a 0.9682 1.34
93a -6.5651 103a 1.1541 10.78
93a -6.5651 106a 1.4827 13.16
93a -6.5651 108a 1.8958 1.53

58 singlet∆E (eV): 7.10Osc. strength : 9.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.8044 94a -3.3067 1.92
74a -11.6311 94a -3.3067 7.82
75a -11.5244 94a -3.3067 1.92
76a -11.2784 94a -3.3067 14.74
80a -10.4460 95a -1.9966 4.87
80a -10.4460 96a -1.7726 1.81
81a -10.0880 95a -1.9966 4.15
84a -9.6093 95a -1.9966 4.12
84a -9.6093 96a -1.7726 12.77
86a -9.0715 97a -1.2641 6.8

59 singlet∆E (eV): 7.12Osc. strength : 5.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6311 94a -3.3067 1.21
82a -9.8639 95a -1.9966 5.26
84a -9.6093 95a -1.9966 1.74
85a -9.3575 97a -1.2641 1.31
88a -8.4817 98a -0.2437 1.05
91a -8.0282 98a -0.2437 37.84
92a -7.7644 98a -0.2437 3.91
92a -7.7644 99a 0.5781 3.85
93a -6.5651 104a 1.1999 2.46
93a -6.5651 105a 1.3218 9.31

60 singlet∆E (eV): 7.14Osc. strength : 1.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6311 94a -3.3067 9.74
75a -11.5244 94a -3.3067 2.92
76a -11.2784 94a -3.3067 19.94
82a -9.8639 95a -1.9966 2.33
84a -9.6093 96a -1.7726 2.6
85a -9.3575 97a -1.2641 4.69
88a -8.4817 99a 0.5781 1.41
91a -8.0282 98a -0.2437 20.13
93a -6.5651 104a 1.1999 1.08
93a -6.5651 105a 1.3218 4.21

61 singlet∆E (eV): 7.15Osc. strength : 4.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6311 94a -3.3067 2.2
76a -11.2784 94a -3.3067 1.75
82a -9.8639 95a -1.9966 8.46
84a -9.6093 96a -1.7726 1.81
85a -9.3575 97a -1.2641 34.24
88a -8.4817 98a -0.2437 1.62
89a -8.3987 98a -0.2437 7.71
90a -8.3534 98a -0.2437 2.82
93a -6.5651 102a 0.9682 3.85
93a -6.5651 103a 1.1541 14.63

62 singlet∆E (eV): 7.17Osc. strength : 4.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 96a -1.7726 1.41
82a -9.8639 95a -1.9966 4.45
85a -9.3575 97a -1.2641 48.28
86a -9.0715 97a -1.2641 2.69
89a -8.3987 98a -0.2437 5.26
90a -8.3534 98a -0.2437 2.41
91a -8.0282 98a -0.2437 4.15
93a -6.5651 102a 0.9682 2.66
93a -6.5651 103a 1.1541 6.81
93a -6.5651 105a 1.3218 6.82

63 singlet∆E (eV): 7.19Osc. strength : 2.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6311 94a -3.3067 2.27
76a -11.2784 94a -3.3067 3.28
81a -10.0880 95a -1.9966 2.53
84a -9.6093 96a -1.7726 30.26
89a -8.3987 98a -0.2437 3.06
93a -6.5651 101a 0.8516 1.23
93a -6.5651 105a 1.3218 1.74
93a -6.5651 107a 1.6447 42.29

64 singlet∆E (eV): 7.23Osc. strength : 9.96E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1798 94a -3.3067 1.84
72a -11.8044 94a -3.3067 1.4
73a -11.7498 94a -3.3067 2.2
76a -11.2784 94a -3.3067 8.24
78a -10.7329 95a -1.9966 1.15
80a -10.4460 95a -1.9966 1.69
81a -10.0880 95a -1.9966 2.25
81a -10.0880 96a -1.7726 2.03
82a -9.8639 95a -1.9966 5.1
82a -9.8639 96a -1.7726 4.34

65 singlet∆E (eV): 7.24Osc. strength : 2.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.2784 94a -3.3067 1.41
77a -10.9146 95a -1.9966 1.57
77a -10.9146 96a -1.7726 1.52
78a -10.7329 96a -1.7726 1.62
79a -10.7093 95a -1.9966 1.88
80a -10.4460 95a -1.9966 3.75
81a -10.0880 95a -1.9966 4.5
81a -10.0880 96a -1.7726 5.84
82a -9.8639 95a -1.9966 2.01
82a -9.8639 96a -1.7726 12.67

66 singlet∆E (eV): 7.27Osc. strength : 5.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1798 94a -3.3067 1.05
72a -11.8044 94a -3.3067 3.65
73a -11.7498 94a -3.3067 3.67
74a -11.6311 94a -3.3067 1.41
78a -10.7329 95a -1.9966 2.42
78a -10.7329 96a -1.7726 4.01
79a -10.7093 95a -1.9966 1.72
81a -10.0880 95a -1.9966 12.17
81a -10.0880 96a -1.7726 4.31
82a -9.8639 95a -1.9966 2.89

67 singlet∆E (eV): 7.29Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1798 94a -3.3067 1.31
71a -12.0458 94a -3.3067 1.4
72a -11.8044 94a -3.3067 4.64
73a -11.7498 94a -3.3067 7.83
74a -11.6311 94a -3.3067 6.37
77a -10.9146 94a -3.3067 1.39
80a -10.4460 95a -1.9966 7.21
80a -10.4460 96a -1.7726 1.79
81a -10.0880 96a -1.7726 1.36
82a -9.8639 95a -1.9966 1.19

68 singlet∆E (eV): 7.31Osc. strength : 7.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7329 95a -1.9966 1.59
78a -10.7329 96a -1.7726 2.45
81a -10.0880 95a -1.9966 1.46
82a -9.8639 96a -1.7726 32.36
83a -9.6852 95a -1.9966 19.14
83a -9.6852 96a -1.7726 18.1
84a -9.6093 95a -1.9966 1.38
84a -9.6093 96a -1.7726 4.28
88a -8.4817 99a 0.5781 1.11
90a -8.3534 98a -0.2437 1.58

69 singlet∆E (eV): 7.34Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -11.7498 94a -3.3067 1.16
76a -11.2784 94a -3.3067 2.35
77a -10.9146 95a -1.9966 1.07
78a -10.7329 95a -1.9966 6.73
78a -10.7329 96a -1.7726 10.66
79a -10.7093 95a -1.9966 5.28
80a -10.4460 95a -1.9966 12.27
81a -10.0880 96a -1.7726 12.42
82a -9.8639 96a -1.7726 2.75
83a -9.6852 96a -1.7726 1.76

70 singlet∆E (eV): 7.37Osc. strength : 2.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6882 94a -3.3067 1.08
73a -11.7498 94a -3.3067 1.51
76a -11.2784 94a -3.3067 2.86
78a -10.7329 95a -1.9966 11.5
78a -10.7329 96a -1.7726 2.99
79a -10.7093 96a -1.7726 1.84
80a -10.4460 95a -1.9966 18.81
80a -10.4460 96a -1.7726 5.81
81a -10.0880 96a -1.7726 5.27
82a -9.8639 96a -1.7726 4.98

71 singlet∆E (eV): 7.38Osc. strength : 3.72E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6311 94a -3.3067 1.14
75a -11.5244 94a -3.3067 1.18
76a -11.2784 94a -3.3067 3
80a -10.4460 95a -1.9966 4.32
80a -10.4460 96a -1.7726 1.12
84a -9.6093 96a -1.7726 2.2
87a -8.5660 98a -0.2437 15.04
88a -8.4817 98a -0.2437 1.91
89a -8.3987 98a -0.2437 16.01
90a -8.3534 98a -0.2437 3.48

72 singlet∆E (eV): 7.42Osc. strength : 9.16E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6311 94a -3.3067 1.05
78a -10.7329 97a -1.2641 1.88
83a -9.6852 97a -1.2641 79.85
84a -9.6093 97a -1.2641 4.73
86a -9.0715 97a -1.2641 1.14

73 singlet∆E (eV): 7.43Osc. strength : 6.50E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1798 94a -3.3067 3.61
71a -12.0458 94a -3.3067 2.04
73a -11.7498 94a -3.3067 7.02
74a -11.6311 94a -3.3067 7.07
75a -11.5244 94a -3.3067 11.77
76a -11.2784 94a -3.3067 4.54
82a -9.8639 96a -1.7726 1.36
83a -9.6852 97a -1.2641 2.66
86a -9.0715 98a -0.2437 2.12
87a -8.5660 98a -0.2437 1.55

74 singlet∆E (eV): 7.45Osc. strength : 3.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.8044 94a -3.3067 1.45
87a -8.5660 98a -0.2437 2.67
89a -8.3987 98a -0.2437 7.69
93a -6.5651 103a 1.1541 7.73
93a -6.5651 104a 1.1999 2.92
93a -6.5651 105a 1.3218 30.54
93a -6.5651 106a 1.4827 22.08
93a -6.5651 107a 1.6447 1.45
93a -6.5651 108a 1.8958 8.94
93a -6.5651 110a 2.2084 3.69

75 singlet∆E (eV): 7.50Osc. strength : 9.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1798 94a -3.3067 3.82
72a -11.8044 94a -3.3067 25.01
73a -11.7498 94a -3.3067 4.56
74a -11.6311 94a -3.3067 11.28
75a -11.5244 94a -3.3067 13.72
76a -11.2784 94a -3.3067 2.18
78a -10.7329 95a -1.9966 1.89
79a -10.7093 95a -1.9966 2.58
80a -10.4460 95a -1.9966 1.08
82a -9.8639 96a -1.7726 1.21

76 singlet∆E (eV): 7.55Osc. strength : 6.73E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.8044 94a -3.3067 2.84
73a -11.7498 94a -3.3067 1.29
84a -9.6093 97a -1.2641 3.07
87a -8.5660 99a 0.5781 6.92
88a -8.4817 99a 0.5781 5.32
89a -8.3987 99a 0.5781 8.13
90a -8.3534 99a 0.5781 5.65
91a -8.0282 99a 0.5781 20.24
91a -8.0282 100a 0.6908 1.45
91a -8.0282 101a 0.8516 3.16

77 singlet∆E (eV): 7.58Osc. strength : 4.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 95a -1.9966 1.82
77a -10.9146 96a -1.7726 1.21
78a -10.7329 95a -1.9966 10.03
78a -10.7329 96a -1.7726 11.61
79a -10.7093 95a -1.9966 1.94
79a -10.7093 96a -1.7726 1.01
81a -10.0880 95a -1.9966 6.47
81a -10.0880 96a -1.7726 22.08
82a -9.8639 95a -1.9966 2
82a -9.8639 96a -1.7726 6.56

78 singlet∆E (eV): 7.60Osc. strength : 2.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7329 95a -1.9966 3.3
78a -10.7329 96a -1.7726 1.47
79a -10.7093 96a -1.7726 1.28
80a -10.4460 96a -1.7726 1.21
81a -10.0880 96a -1.7726 3.87
82a -9.8639 96a -1.7726 2.1
86a -9.0715 98a -0.2437 1.53
87a -8.5660 98a -0.2437 10.6
88a -8.4817 98a -0.2437 17.04
88a -8.4817 99a 0.5781 6.06

79 singlet∆E (eV): 7.63Osc. strength : 2.92E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -10.7093 95a -1.9966 1.12
84a -9.6093 97a -1.2641 6.23
86a -9.0715 98a -0.2437 5.72
87a -8.5660 98a -0.2437 1.07
87a -8.5660 100a 0.6908 2.39
87a -8.5660 102a 0.9682 1.3
88a -8.4817 98a -0.2437 1.23
88a -8.4817 99a 0.5781 2.57
90a -8.3534 98a -0.2437 2.46
90a -8.3534 99a 0.5781 1.84

80 singlet∆E (eV): 7.64Osc. strength : 2.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 96a -1.7726 3.27
82a -9.8639 96a -1.7726 1.51
82a -9.8639 97a -1.2641 1.84
84a -9.6093 97a -1.2641 13.8
87a -8.5660 98a -0.2437 5.33
88a -8.4817 98a -0.2437 3.92
89a -8.3987 98a -0.2437 8.46
90a -8.3534 98a -0.2437 9.3
93a -6.5651 108a 1.8958 15.68
93a -6.5651 110a 2.2084 21.18

81 singlet∆E (eV): 7.64Osc. strength : 2.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 96a -1.7726 1.05
83a -9.6852 97a -1.2641 5.17
84a -9.6093 97a -1.2641 62.23
86a -9.0715 98a -0.2437 1.34
89a -8.3987 98a -0.2437 1.14
90a -8.3534 98a -0.2437 1.05
91a -8.0282 101a 0.8516 1.8
92a -7.7644 99a 0.5781 1.01
92a -7.7644 100a 0.6908 2.86
93a -6.5651 108a 1.8958 3.44

82 singlet∆E (eV): 7.67Osc. strength : 3.87E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -8.5660 98a -0.2437 12.27
87a -8.5660 100a 0.6908 2.14
88a -8.4817 98a -0.2437 1.46
88a -8.4817 99a 0.5781 6.51
88a -8.4817 101a 0.8516 1.27
90a -8.3534 98a -0.2437 11.63
90a -8.3534 99a 0.5781 5.85
91a -8.0282 99a 0.5781 2.3
91a -8.0282 101a 0.8516 4.9
91a -8.0282 102a 0.9682 1.3

83 singlet∆E (eV): 7.72Osc. strength : 1.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.0880 97a -1.2641 2.57
82a -9.8639 97a -1.2641 6.28
84a -9.6093 97a -1.2641 1.82
87a -8.5660 98a -0.2437 4.96
88a -8.4817 98a -0.2437 51.22
88a -8.4817 99a 0.5781 2.93
89a -8.3987 98a -0.2437 12.68
90a -8.3534 98a -0.2437 4.07
92a -7.7644 101a 0.8516 2.18

84 singlet∆E (eV): 7.73Osc. strength : 2.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 97a -1.2641 2.72
79a -10.7093 95a -1.9966 8.64
79a -10.7093 96a -1.7726 1.42
80a -10.4460 95a -1.9966 1.74
81a -10.0880 97a -1.2641 8.98
82a -9.8639 97a -1.2641 46.16
84a -9.6093 97a -1.2641 2.72
87a -8.5660 98a -0.2437 1.15
88a -8.4817 98a -0.2437 7.19
89a -8.3987 98a -0.2437 2.08

85 singlet∆E (eV): 7.76Osc. strength : 2.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.6311 94a -3.3067 1.11
77a -10.9146 97a -1.2641 1.06
78a -10.7329 95a -1.9966 2.21
79a -10.7093 95a -1.9966 20.32
79a -10.7093 96a -1.7726 3.46
80a -10.4460 95a -1.9966 7.36
81a -10.0880 97a -1.2641 1.63
82a -9.8639 97a -1.2641 11.9
84a -9.6093 97a -1.2641 1.17
93a -6.5651 106a 1.4827 2.15

86 singlet∆E (eV): 7.80Osc. strength : 5.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1798 94a -3.3067 1.08
77a -10.9146 95a -1.9966 12.72
77a -10.9146 96a -1.7726 7.24
79a -10.7093 95a -1.9966 6.75
80a -10.4460 96a -1.7726 1.45
81a -10.0880 96a -1.7726 8.79
82a -9.8639 97a -1.2641 1.35
91a -8.0282 99a 0.5781 5.56
91a -8.0282 100a 0.6908 8.62
91a -8.0282 101a 0.8516 1.43

87 singlet∆E (eV): 7.80Osc. strength : 2.76E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -10.9146 95a -1.9966 2.07
82a -9.8639 97a -1.2641 1.73
86a -9.0715 98a -0.2437 3
91a -8.0282 100a 0.6908 64.63
91a -8.0282 101a 0.8516 3.56
91a -8.0282 102a 0.9682 3.99
91a -8.0282 103a 1.1541 1.09
92a -7.7644 101a 0.8516 1.6

88 singlet∆E (eV): 7.83Osc. strength : 1.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6882 94a -3.3067 1.15
77a -10.9146 95a -1.9966 2.64
77a -10.9146 96a -1.7726 4.28
78a -10.7329 95a -1.9966 1.34
79a -10.7093 95a -1.9966 10.1
79a -10.7093 96a -1.7726 2.69
80a -10.4460 95a -1.9966 6.77
80a -10.4460 96a -1.7726 1.8
81a -10.0880 96a -1.7726 1.02
91a -8.0282 99a 0.5781 1.86

89 singlet∆E (eV): 7.84Osc. strength : 3.74E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -12.8729 94a -3.3067 1.18
69a -12.5963 94a -3.3067 1.43
70a -12.1798 94a -3.3067 22.18
71a -12.0458 94a -3.3067 2.12
72a -11.8044 94a -3.3067 17.95
73a -11.7498 94a -3.3067 41.13
77a -10.9146 95a -1.9966 1
78a -10.7329 97a -1.2641 1.82
81a -10.0880 97a -1.2641 1.91

90 singlet∆E (eV): 7.86Osc. strength : 3.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0458 94a -3.3067 2.62
73a -11.7498 94a -3.3067 2.31
78a -10.7329 97a -1.2641 24.27
79a -10.7093 95a -1.9966 1.82
79a -10.7093 97a -1.2641 3.74
80a -10.4460 96a -1.7726 11.3
81a -10.0880 97a -1.2641 26.54
82a -9.8639 97a -1.2641 4.93
83a -9.6852 97a -1.2641 1.55
86a -9.0715 98a -0.2437 2.01

91 singlet∆E (eV): 7.87Osc. strength : 3.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -11.8044 94a -3.3067 1.2
80a -10.4460 95a -1.9966 1.08
80a -10.4460 96a -1.7726 3.78
81a -10.0880 97a -1.2641 1.25
86a -9.0715 98a -0.2437 30.71
87a -8.5660 98a -0.2437 1.81
91a -8.0282 99a 0.5781 1.23
91a -8.0282 100a 0.6908 2.3
91a -8.0282 101a 0.8516 2.75
92a -7.7644 102a 0.9682 37.68

92 singlet∆E (eV): 7.87Osc. strength : 9.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
66a -12.8729 94a -3.3067 2.23
68a -12.6882 94a -3.3067 1.83
69a -12.5963 94a -3.3067 3.01
70a -12.1798 94a -3.3067 21.34
72a -11.8044 94a -3.3067 10.62
73a -11.7498 94a -3.3067 10.16
74a -11.6311 94a -3.3067 13.15
75a -11.5244 94a -3.3067 3.38
78a -10.7329 96a -1.7726 1.08
78a -10.7329 97a -1.2641 2.15

93 singlet∆E (eV): 7.90Osc. strength : 3.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1798 94a -3.3067 8.82
74a -11.6311 94a -3.3067 2.36
77a -10.9146 95a -1.9966 14.39
77a -10.9146 96a -1.7726 4.57
78a -10.7329 95a -1.9966 1
78a -10.7329 96a -1.7726 1.26
78a -10.7329 97a -1.2641 4.15
80a -10.4460 95a -1.9966 3.07
80a -10.4460 96a -1.7726 28.57
81a -10.0880 96a -1.7726 1.37

94 singlet∆E (eV): 7.90Osc. strength : 8.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.1798 94a -3.3067 4.28
71a -12.0458 94a -3.3067 3.21
72a -11.8044 94a -3.3067 3.57
74a -11.6311 94a -3.3067 1.36
76a -11.2784 95a -1.9966 2.21
76a -11.2784 96a -1.7726 1.49
77a -10.9146 95a -1.9966 9.08
77a -10.9146 96a -1.7726 5.78
80a -10.4460 95a -1.9966 1.14
80a -10.4460 96a -1.7726 9.28

95 singlet∆E (eV): 7.95Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0458 94a -3.3067 1.58
77a -10.9146 95a -1.9966 1.25
86a -9.0715 98a -0.2437 11.48
87a -8.5660 100a 0.6908 1.25
88a -8.4817 100a 0.6908 2.33
89a -8.3987 100a 0.6908 1.45
90a -8.3534 102a 0.9682 1.4
91a -8.0282 100a 0.6908 1.42
91a -8.0282 101a 0.8516 2.43
91a -8.0282 102a 0.9682 7.68

96 singlet∆E (eV): 7.96Osc. strength : 4.21E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
71a -12.0458 94a -3.3067 1.24
80a -10.4460 96a -1.7726 1.1
81a -10.0880 97a -1.2641 1.33
82a -9.8639 97a -1.2641 2.98
85a -9.3575 99a 0.5781 1.27
86a -9.0715 98a -0.2437 8.11
87a -8.5660 98a -0.2437 1.02
88a -8.4817 99a 0.5781 3.43
89a -8.3987 100a 0.6908 1.2
90a -8.3534 99a 0.5781 1.48

97 singlet∆E (eV): 7.97Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6882 94a -3.3067 3.12
70a -12.1798 94a -3.3067 4.26
71a -12.0458 94a -3.3067 57.56
72a -11.8044 94a -3.3067 3.07
73a -11.7498 94a -3.3067 1.27
77a -10.9146 96a -1.7726 2.12
79a -10.7093 95a -1.9966 1.91
89a -8.3987 100a 0.6908 1.8
89a -8.3987 102a 0.9682 1.28
91a -8.0282 99a 0.5781 1.06

98 singlet∆E (eV): 7.98Osc. strength : 6.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.0715 98a -0.2437 7.05
87a -8.5660 100a 0.6908 2.17
90a -8.3534 99a 0.5781 1.19
90a -8.3534 102a 0.9682 2.57
91a -8.0282 100a 0.6908 1.13
91a -8.0282 101a 0.8516 4.43
91a -8.0282 102a 0.9682 9.1
91a -8.0282 105a 1.3218 1.51
92a -7.7644 100a 0.6908 1.67
92a -7.7644 101a 0.8516 2.03

99 singlet∆E (eV): 8.00Osc. strength : 6.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -10.7329 95a -1.9966 2.11
78a -10.7329 97a -1.2641 3.08
79a -10.7093 95a -1.9966 1.51
81a -10.0880 97a -1.2641 3.07
82a -9.8639 97a -1.2641 3.12
86a -9.0715 98a -0.2437 3.78
87a -8.5660 99a 0.5781 1.35
88a -8.4817 99a 0.5781 2.75
88a -8.4817 101a 0.8516 2.21
89a -8.3987 103a 1.1541 1.67

100 singlet∆E (eV): 8.04Osc. strength : 2.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
68a -12.6882 94a -3.3067 4.42
70a -12.1798 94a -3.3067 2.63
71a -12.0458 94a -3.3067 1.92
73a -11.7498 95a -1.9966 1.09
74a -11.6311 95a -1.9966 1.79
76a -11.2784 95a -1.9966 2.46
77a -10.9146 95a -1.9966 3.62
77a -10.9146 96a -1.7726 7.67
78a -10.7329 95a -1.9966 13.99
78a -10.7329 96a -1.7726 20

Final results

Total Energy -1294.99480254 Eh
Final Single Point Energy -1294.88996469
Nuclear Repulsion 2372.46267676 Eh

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