GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Open_2_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321340
Program: Orca 5.0.3 - RELEASE
Author: Dietrich, Fabian
Formula: C21H14O7
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 0.965452
O1 C2 1.336977
C2 O3 1.199149
C2 C23 1.492736
C4 C9 1.390465
C4 C5 1.390285
C4 C25 1.497881
C5 H26 1.083971
C5 C6 1.389471
C6 C7 1.380966
C6 H27 1.083160
C7 H28 1.082533
C7 C8 1.398369
C8 C9 1.394753
C8 C10 1.455277
C9 H29 1.085269
C10 H30 1.087720
C10 C11 1.345677
C11 C14 1.457831
C11 C12 1.480476
C12 O13 1.376403
C12 O16 1.189338
O13 C15 1.375987
C14 C15 1.484004
C14 C18 1.352506
C15 O17 1.191943
C18 C19 1.447635
C18 H31 1.084498
C19 C24 1.401221
C19 C20 1.401917
C20 C21 1.380060
C20 H32 1.083860
C21 H33 1.081539
C21 C22 1.388413
C22 C23 1.397306
C22 C36 1.486843
C23 C24 1.382985
C24 H34 1.079193
C25 H40 1.089603
C25 H42 1.092161
C25 H41 1.092292
C36 O37 1.199625
C36 O38 1.341673
O38 H39 0.965186

Total SCF energy

Value Units
Total Energy -1334.29195205 Eh
Nuclear Repulsion 2395.49820622 Eh
Electronic Energy -3729.79015827 Eh
One Electron Energy -6580.49449361 Eh
Two Electron Energy 2850.70433534 Eh
Potential Energy -2662.97235893 Eh
Kinetic Energy 1328.68040688 Eh
Virial Ratio 2.00422340

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.38030 5.86410 -0.51619
y 24.14085 -22.41635 1.72451
z -18.08169 15.39472 -2.68697
μ [Debye] 8.22074

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 -49.035021 0.00 0 0.0000
1 singlet -48.916986 3.21 25906 386.021 5.29E-01 1.60E-02 2.58 1.97E-01 2.59
2 singlet -48.895310 3.80 30663 326.132 1.14E-01 1.81E-01 -1.06 -2.56E-01 1.10
3 singlet -48.890813 3.92 31650 315.961 2.32E-02 7.19E-02 4.56E-01 1.68E-01 4.91E-01
4 singlet -48.887870 4.00 32296 309.642 4.50E-02 -1.01E-01 6.69E-01 -3.38E-02 6.77E-01
5 singlet -48.883240 4.13 33312 300.195 5.65E-02 -9.60E-02 6.33E-01 -3.84E-01 7.47E-01
6 singlet -48.877157 4.30 34647 288.628 6.35E-02 2.98E-02 -1.20E-01 -7.67E-01 7.77E-01
7 singlet -48.873301 4.40 35493 281.746 7.10E-03 -2.80E-02 -7.42E-02 -2.44E-01 2.56E-01
8 singlet -48.870956 4.46 36008 277.720 6.45E-02 5.53E-02 -1.14E-01 7.57E-01 7.68E-01
9 singlet -48.865093 4.62 37295 268.137 5.41E-01 7.80E-02 7.92E-01 2.03 2.18
10 singlet -48.859067 4.79 38617 258.955 1.59E-02 -2.33E-02 -3.37E-01 -1.47E-01 3.68E-01
11 singlet -48.856648 4.85 39148 255.442 7.69E-03 -6.49E-03 2.15E-02 2.53E-01 2.54E-01
12 singlet -48.855102 4.90 39487 253.248 1.11E-03 -1.28E-03 9.04E-02 -3.32E-02 9.63E-02
13 singlet -48.847904 5.09 41067 243.505 1.36E-02 -1.02E-02 -4.09E-02 -3.28E-01 3.31E-01
14 singlet -48.845314 5.16 41636 240.181 4.01E-02 -1.13E-01 3.26E-01 -4.44E-01 5.63E-01
15 singlet -48.843583 5.21 42016 238.009 2.47E-02 -2.83E-01 2.70E-01 2.01E-01 4.40E-01
16 singlet -48.839463 5.32 42920 232.995 1.51E-02 -8.77E-03 -3.39E-01 -3.50E-02 3.41E-01
17 singlet -48.838205 5.36 43196 231.506 1.11E-01 -2.99E-01 7.68E-01 -4.11E-01 9.22E-01
18 singlet -48.835561 5.43 43776 228.437 1.22E-02 1.04E-01 2.98E-02 2.82E-01 3.03E-01
19 singlet -48.835259 5.44 43843 228.091 3.70E-02 -2.92E-02 -3.38E-01 -4.03E-01 5.27E-01
20 singlet -48.833926 5.47 44135 226.580 1.36E-02 8.26E-03 -3.10E-02 3.17E-01 3.19E-01
21 singlet -48.830286 5.57 44934 222.552 4.77E-03 -5.79E-02 1.77E-01 -1.03E-02 1.87E-01
22 singlet -48.828269 5.63 45377 220.380 4.14E-04 1.00E-02 -5.23E-02 1.30E-02 5.48E-02
23 singlet -48.822596 5.78 46622 214.494 2.56E-02 6.90E-02 -3.39E-01 2.47E-01 4.25E-01
24 singlet -48.821503 5.81 46862 213.396 3.48E-02 -5.02E-02 4.50E-01 1.97E-01 4.94E-01
25 singlet -48.820684 5.83 47041 212.582 2.63E-02 -1.78E-01 2.56E-01 -2.95E-01 4.29E-01
26 singlet -48.819352 5.87 47334 211.268 2.15E-02 -5.17E-02 3.17E-01 2.14E-01 3.86E-01
27 singlet -48.817427 5.92 47756 209.399 1.19E-02 1.58E-01 -1.71E-01 1.66E-01 2.87E-01
28 singlet -48.815038 5.99 48281 207.125 3.60E-02 1.32E-01 -4.49E-01 1.62E-01 4.95E-01
29 singlet -48.812550 6.05 48826 204.809 1.60E-02 -5.24E-02 1.04E-02 -3.24E-01 3.28E-01
30 singlet -48.812391 6.06 48861 204.662 7.62E-03 1.32E-02 3.44E-02 2.23E-01 2.26E-01
31 singlet -48.810844 6.10 49201 203.250 6.72E-03 2.25E-02 -2.09E-01 -2.17E-02 2.12E-01
32 singlet -48.809288 6.14 49542 201.850 2.77E-02 2.29E-02 -3.74E-01 -2.09E-01 4.29E-01
33 singlet -48.808105 6.17 49802 200.797 1.36E-02 -6.17E-02 1.99E-01 -2.15E-01 2.99E-01
34 singlet -48.807166 6.20 50008 199.969 7.62E-04 -2.60E-02 -3.08E-02 5.82E-02 7.08E-02
35 singlet -48.804474 6.27 50599 197.635 2.58E-02 -3.11E-03 4.42E-02 4.08E-01 4.10E-01
36 singlet -48.802772 6.32 50972 196.186 8.99E-02 1.21E-01 -7.18E-01 -2.23E-01 7.62E-01
37 singlet -48.802066 6.34 51127 195.592 1.65E-02 5.55E-02 -1.68E-01 2.74E-01 3.26E-01
38 singlet -48.798438 6.44 51924 192.592 1.58E-01 -5.61E-02 -3.07E-01 -9.51E-01 1.00
39 singlet -48.797157 6.47 52205 191.555 3.22E-02 -3.87E-02 3.54E-01 -2.76E-01 4.51E-01
40 singlet -48.794635 6.54 52758 189.545 3.58E-03 -4.78E-02 9.54E-02 1.04E-01 1.49E-01
41 singlet -48.793557 6.57 52995 188.699 1.02E-01 -1.29E-01 5.38E-01 -5.72E-01 7.96E-01
42 singlet -48.792488 6.60 53230 187.867 3.66E-02 -6.15E-02 -4.06E-01 2.41E-01 4.76E-01
43 singlet -48.790929 6.64 53572 186.667 4.20E-03 -4.61E-02 7.08E-02 -1.36E-01 1.60E-01
44 singlet -48.790103 6.66 53753 186.038 3.94E-02 -4.52E-02 2.39E-01 4.27E-01 4.91E-01
45 singlet -48.789366 6.68 53915 185.480 6.91E-03 -1.80E-02 8.82E-02 1.84E-01 2.05E-01
46 singlet -48.788494 6.71 54106 184.824 1.53E-02 1.56E-01 -1.31E-01 2.26E-01 3.05E-01
47 singlet -48.787042 6.75 54425 183.742 2.55E-02 -2.46E-02 4.50E-02 3.89E-01 3.93E-01
48 singlet -48.786246 6.77 54600 183.153 8.86E-03 2.98E-02 1.23E-01 -1.93E-01 2.31E-01
49 singlet -48.785475 6.79 54769 182.588 6.33E-02 -1.36E-01 3.73E-01 -4.72E-01 6.17E-01
50 singlet -48.784260 6.82 55035 181.703 8.00E-03 -3.43E-02 -8.61E-02 -1.98E-01 2.18E-01
51 singlet -48.781862 6.89 55562 179.982 1.03E-01 -1.72E-01 7.42E-01 1.81E-01 7.84E-01
52 singlet -48.781579 6.90 55624 179.781 7.33E-02 -2.99E-01 4.02E-01 -4.26E-01 6.58E-01
53 singlet -48.781203 6.91 55706 179.514 4.58E-02 -2.42E-01 4.43E-01 -1.22E-01 5.20E-01
54 singlet -48.779768 6.95 56021 178.506 1.06E-01 8.75E-02 -5.83E-01 5.25E-01 7.90E-01
55 singlet -48.777866 7.00 56439 177.185 1.84E-02 -4.33E-02 -1.95E-01 2.59E-01 3.28E-01
56 singlet -48.775679 7.06 56919 175.691 1.46E-01 -2.75E-02 6.58E-01 -6.41E-01 9.19E-01
57 singlet -48.775447 7.06 56970 175.534 1.97E-02 7.21E-02 3.28E-01 -2.88E-02 3.37E-01
58 singlet -48.774102 7.10 57265 174.629 1.72E-01 3.08E-01 -9.33E-01 1.49E-01 9.94E-01
59 singlet -48.773619 7.11 57371 174.307 9.98E-03 1.13E-01 4.41E-02 2.05E-01 2.39E-01
60 singlet -48.773085 7.13 57488 173.951 7.59E-02 -1.31E-01 6.31E-01 1.35E-01 6.59E-01
61 singlet -48.772215 7.15 57679 173.375 8.51E-02 -1.24E-01 -4.08E-01 -5.51E-01 6.97E-01
62 singlet -48.771840 7.16 57761 173.128 2.22E-01 3.72E-02 7.74E-01 8.17E-01 1.12
63 singlet -48.770184 7.21 58125 172.046 4.25E-02 -7.54E-02 -1.26E-02 4.85E-01 4.91E-01
64 singlet -48.769484 7.23 58278 171.592 9.56E-02 -1.83E-01 6.95E-01 1.54E-01 7.35E-01
65 singlet -48.769287 7.23 58322 171.465 7.15E-02 2.63E-01 -5.71E-01 9.27E-02 6.35E-01
66 singlet -48.768627 7.25 58467 171.040 2.23E-02 -3.52E-01 4.09E-02 -1.95E-02 3.55E-01
67 singlet -48.767749 7.27 58659 170.478 2.55E-02 -8.01E-03 4.19E-02 3.76E-01 3.78E-01
68 singlet -48.765994 7.32 59044 169.366 8.54E-04 2.16E-02 5.90E-02 2.83E-02 6.89E-02
69 singlet -48.765548 7.33 59142 169.086 2.25E-02 -2.21E-01 2.10E-01 -1.79E-01 3.54E-01
70 singlet -48.763807 7.38 59524 168.001 2.44E-02 1.40E-01 -3.24E-01 1.01E-01 3.67E-01
71 singlet -48.763433 7.39 59606 167.769 8.43E-03 1.21E-01 2.87E-02 -1.75E-01 2.15E-01
72 singlet -48.763137 7.40 59671 167.586 1.74E-02 -2.53E-01 1.77E-01 -2.37E-02 3.10E-01
73 singlet -48.762202 7.42 59877 167.012 5.63E-02 2.59E-01 -2.64E-01 4.14E-01 5.56E-01
74 singlet -48.761650 7.44 59998 166.675 1.89E-02 6.94E-02 -2.39E-01 -2.05E-01 3.22E-01
75 singlet -48.760705 7.46 60205 166.100 1.13E-01 -3.81E-01 6.63E-01 1.81E-01 7.86E-01
76 singlet -48.759371 7.50 60498 165.297 1.17E-02 -1.00E-01 2.30E-01 3.10E-02 2.52E-01
77 singlet -48.758726 7.52 60640 164.911 5.91E-02 -2.54E-01 5.05E-01 -1.79E-02 5.66E-01
78 singlet -48.758208 7.53 60753 164.602 4.00E-02 8.49E-02 -1.53E-01 -4.31E-01 4.66E-01
79 singlet -48.757396 7.55 60931 164.121 6.62E-02 2.46E-01 -4.74E-01 2.68E-01 5.98E-01
80 singlet -48.756753 7.57 61072 163.742 1.37E-01 5.20E-01 -6.86E-01 1.85E-02 8.61E-01
81 singlet -48.756140 7.59 61207 163.381 6.69E-02 5.18E-01 -1.86E-01 2.37E-01 5.99E-01
82 singlet -48.755430 7.61 61363 162.967 4.33E-02 4.74E-01 -5.48E-02 -6.97E-02 4.82E-01
83 singlet -48.755028 7.62 61451 162.733 1.46E-02 2.05E-01 -1.65E-01 9.12E-02 2.79E-01
84 singlet -48.754659 7.63 61532 162.518 1.49E-02 7.61E-02 -2.63E-01 -6.79E-02 2.82E-01
85 singlet -48.753702 7.65 61742 161.966 1.11E-02 -1.46E-02 -1.38E-01 2.00E-01 2.43E-01
86 singlet -48.753317 7.67 61827 161.744 3.15E-02 -2.07E-01 1.94E-01 -2.95E-01 4.09E-01
87 singlet -48.753200 7.67 61852 161.677 6.48E-02 -8.19E-02 -1.55E-01 -5.60E-01 5.87E-01
88 singlet -48.752468 7.69 62013 161.258 3.33E-02 6.48E-02 -1.30E-01 -3.94E-01 4.20E-01
89 singlet -48.751466 7.72 62233 160.689 4.29E-02 2.86E-03 -2.77E-02 4.75E-01 4.76E-01
90 singlet -48.751372 7.72 62254 160.635 4.43E-02 1.08E-01 -1.83E-01 4.34E-01 4.84E-01
91 singlet -48.750369 7.75 62474 160.069 4.05E-02 2.19E-01 -4.04E-01 -4.44E-02 4.62E-01
92 singlet -48.749450 7.77 62675 159.554 2.82E-02 8.80E-02 -2.58E-01 -2.71E-01 3.85E-01
93 singlet -48.748607 7.79 62860 159.084 1.15E-02 1.14E-01 -1.29E-01 -1.73E-01 2.45E-01
94 singlet -48.747724 7.82 63054 158.595 5.64E-03 7.57E-02 1.49E-01 3.58E-02 1.71E-01
95 singlet -48.746948 7.84 63224 158.168 7.48E-02 3.59E-01 -2.37E-01 4.51E-01 6.24E-01
96 singlet -48.745336 7.88 63578 157.288 1.05E-03 6.22E-02 -1.44E-02 -3.71E-02 7.38E-02
97 singlet -48.744472 7.91 63768 156.820 1.95E-02 1.55E-01 -2.10E-01 -1.79E-01 3.17E-01
98 singlet -48.743771 7.93 63922 156.443 6.03E-02 -1.25E-01 2.15E-01 -4.98E-01 5.57E-01
99 singlet -48.743473 7.93 63987 156.283 1.48E-03 8.65E-02 -7.00E-03 -9.59E-03 8.74E-02
100 singlet -48.743174 7.94 64053 156.123 3.36E-03 -4.14E-02 -6.80E-02 1.04E-01 1.31E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.21Osc. strength : 5.29E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.0779 98a -3.2451 1.27
96a -7.7643 98a -3.2451 3.39
97a -6.8850 98a -3.2451 91.78

2 singlet∆E (eV): 3.80Osc. strength : 1.14E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -8.0779 98a -3.2451 1.7
95a -7.9482 98a -3.2451 1.14
96a -7.7643 98a -3.2451 90.07
97a -6.8850 98a -3.2451 2.32

3 singlet∆E (eV): 3.92Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.4695 98a -3.2451 1.84
93a -8.3501 98a -3.2451 10.28
94a -8.0779 98a -3.2451 1.33
95a -7.9482 98a -3.2451 63.47
97a -6.8850 99a -2.0967 15.84

4 singlet∆E (eV): 4.00Osc. strength : 4.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4940 98a -3.2451 2.65
92a -8.4695 98a -3.2451 4.69
93a -8.3501 98a -3.2451 24.45
94a -8.0779 98a -3.2451 43.11
95a -7.9482 98a -3.2451 15.03
97a -6.8850 99a -2.0967 1.04
97a -6.8850 100a -1.4380 2.81

5 singlet∆E (eV): 4.13Osc. strength : 5.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9501 98a -3.2451 1.23
91a -8.4940 98a -3.2451 2.46
92a -8.4695 98a -3.2451 5.13
93a -8.3501 98a -3.2451 34.72
94a -8.0779 98a -3.2451 19.57
97a -6.8850 99a -2.0967 30.81

6 singlet∆E (eV): 4.30Osc. strength : 6.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0236 98a -3.2451 2.51
92a -8.4695 98a -3.2451 41.6
92a -8.4695 99a -2.0967 2.24
93a -8.3501 98a -3.2451 18
94a -8.0779 98a -3.2451 5.49
95a -7.9482 98a -3.2451 4.68
95a -7.9482 100a -1.4380 1.3
97a -6.8850 99a -2.0967 14.36
97a -6.8850 100a -1.4380 2.45

7 singlet∆E (eV): 4.40Osc. strength : 7.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9501 98a -3.2451 2.25
91a -8.4940 98a -3.2451 73.43
91a -8.4940 99a -2.0967 1.15
92a -8.4695 98a -3.2451 5.17
92a -8.4695 99a -2.0967 1.2
93a -8.3501 98a -3.2451 2.01
93a -8.3501 99a -2.0967 2.54
95a -7.9482 98a -3.2451 1.48
97a -6.8850 99a -2.0967 1.21
97a -6.8850 100a -1.4380 3.03

8 singlet∆E (eV): 4.46Osc. strength : 6.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0236 98a -3.2451 2.64
90a -8.9501 98a -3.2451 51.35
91a -8.4940 98a -3.2451 4.47
91a -8.4940 99a -2.0967 4.33
93a -8.3501 98a -3.2451 2.02
93a -8.3501 99a -2.0967 13.88
93a -8.3501 100a -1.4380 1.22
94a -8.0779 98a -3.2451 3.14
94a -8.0779 99a -2.0967 1.98
97a -6.8850 99a -2.0967 5.32

9 singlet∆E (eV): 4.62Osc. strength : 5.41E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0236 98a -3.2451 2.23
90a -8.9501 98a -3.2451 5.17
91a -8.4940 98a -3.2451 2.09
92a -8.4695 98a -3.2451 26.99
93a -8.3501 99a -2.0967 2.11
94a -8.0779 98a -3.2451 17.25
95a -7.9482 98a -3.2451 4.54
96a -7.7643 98a -3.2451 1.36
97a -6.8850 98a -3.2451 1.21
97a -6.8850 99a -2.0967 22.85

10 singlet∆E (eV): 4.79Osc. strength : 1.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0236 98a -3.2451 1.7
91a -8.4940 98a -3.2451 3.47
92a -8.4695 98a -3.2451 2.65
93a -8.3501 98a -3.2451 1.58
94a -8.0779 98a -3.2451 1.42
95a -7.9482 99a -2.0967 3.6
96a -7.7643 98a -3.2451 1.03
96a -7.7643 99a -2.0967 7.76
97a -6.8850 100a -1.4380 63.01
97a -6.8850 101a -0.9770 7.2

11 singlet∆E (eV): 4.85Osc. strength : 7.69E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9501 98a -3.2451 3.59
91a -8.4940 98a -3.2451 1.13
93a -8.3501 99a -2.0967 2.71
94a -8.0779 101a -0.9770 1.04
95a -7.9482 98a -3.2451 2.16
96a -7.7643 99a -2.0967 53.6
97a -6.8850 100a -1.4380 12.77
97a -6.8850 101a -0.9770 14.54
97a -6.8850 102a -0.8504 2.41

12 singlet∆E (eV): 4.90Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.9501 98a -3.2451 23.37
90a -8.9501 99a -2.0967 1.21
91a -8.4940 99a -2.0967 4.34
92a -8.4695 99a -2.0967 2.95
93a -8.3501 99a -2.0967 27.51
93a -8.3501 100a -1.4380 1.92
93a -8.3501 102a -0.8504 1.17
94a -8.0779 99a -2.0967 14.35
95a -7.9482 99a -2.0967 7.79
96a -7.7643 99a -2.0967 1.18

13 singlet∆E (eV): 5.09Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0236 98a -3.2451 26.01
91a -8.4940 100a -1.4380 1.94
92a -8.4695 100a -1.4380 1.27
93a -8.3501 99a -2.0967 1.55
94a -8.0779 99a -2.0967 3.43
95a -7.9482 98a -3.2451 1.49
95a -7.9482 99a -2.0967 24.83
95a -7.9482 100a -1.4380 4.92
96a -7.7643 100a -1.4380 1.15
97a -6.8850 101a -0.9770 2.94

14 singlet∆E (eV): 5.16Osc. strength : 4.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0236 98a -3.2451 32.03
90a -8.9501 98a -3.2451 4.75
91a -8.4940 98a -3.2451 2.66
91a -8.4940 100a -1.4380 3.1
92a -8.4695 100a -1.4380 1.81
93a -8.3501 99a -2.0967 2.78
94a -8.0779 100a -1.4380 3.68
95a -7.9482 99a -2.0967 15.69
95a -7.9482 100a -1.4380 7.91
96a -7.7643 99a -2.0967 4.97

15 singlet∆E (eV): 5.21Osc. strength : 2.47E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0236 98a -3.2451 12.25
93a -8.3501 99a -2.0967 8.26
94a -8.0779 99a -2.0967 18.61
96a -7.7643 99a -2.0967 16.39
96a -7.7643 103a -0.3423 1.24
97a -6.8850 101a -0.9770 34.5

16 singlet∆E (eV): 5.32Osc. strength : 1.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3701 98a -3.2451 1.93
89a -9.0236 98a -3.2451 2.36
90a -8.9501 99a -2.0967 1.1
91a -8.4940 99a -2.0967 9.25
91a -8.4940 100a -1.4380 11.24
92a -8.4695 99a -2.0967 3.28
92a -8.4695 100a -1.4380 1.75
93a -8.3501 100a -1.4380 6.99
95a -7.9482 99a -2.0967 13.31
95a -7.9482 100a -1.4380 16.35

17 singlet∆E (eV): 5.36Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3501 99a -2.0967 6.94
94a -8.0779 99a -2.0967 36.53
95a -7.9482 99a -2.0967 9.25
96a -7.7643 99a -2.0967 5.66
96a -7.7643 103a -0.3423 1.96
97a -6.8850 101a -0.9770 19.32
97a -6.8850 102a -0.8504 8.78
97a -6.8850 103a -0.3423 1.37

18 singlet∆E (eV): 5.43Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7361 98a -3.2451 1.01
87a -9.6210 98a -3.2451 1.19
88a -9.3701 98a -3.2451 52.52
89a -9.0236 98a -3.2451 2.1
90a -8.9501 99a -2.0967 1.02
92a -8.4695 99a -2.0967 2.57
94a -8.0779 99a -2.0967 2.88
95a -7.9482 99a -2.0967 8.11
95a -7.9482 100a -1.4380 4.04
96a -7.7643 100a -1.4380 2.39

19 singlet∆E (eV): 5.44Osc. strength : 3.70E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6210 98a -3.2451 9.59
88a -9.3701 98a -3.2451 27.11
89a -9.0236 98a -3.2451 2.09
94a -8.0779 99a -2.0967 9.39
95a -7.9482 99a -2.0967 7.26
95a -7.9482 100a -1.4380 3.23
97a -6.8850 101a -0.9770 1.87
97a -6.8850 102a -0.8504 25.19
97a -6.8850 103a -0.3423 4.3

20 singlet∆E (eV): 5.47Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.3701 98a -3.2451 4.32
89a -9.0236 99a -2.0967 5.77
90a -8.9501 99a -2.0967 60.46
90a -8.9501 100a -1.4380 3.94
90a -8.9501 102a -0.8504 2.54
90a -8.9501 103a -0.3423 1.05
92a -8.4695 98a -3.2451 1.26
92a -8.4695 99a -2.0967 9.82
93a -8.3501 98a -3.2451 1.61

21 singlet∆E (eV): 5.57Osc. strength : 4.77E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6210 98a -3.2451 4.21
88a -9.3701 98a -3.2451 3.94
89a -9.0236 99a -2.0967 1.34
90a -8.9501 99a -2.0967 5.05
91a -8.4940 98a -3.2451 2.73
91a -8.4940 99a -2.0967 8.86
91a -8.4940 100a -1.4380 7.33
92a -8.4695 98a -3.2451 2.94
92a -8.4695 99a -2.0967 29.4
92a -8.4695 100a -1.4380 7.87

22 singlet∆E (eV): 5.63Osc. strength : 4.14E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6210 98a -3.2451 75.79
88a -9.3701 98a -3.2451 1.23
91a -8.4940 99a -2.0967 4.92
91a -8.4940 100a -1.4380 1.55
92a -8.4695 100a -1.4380 1.32
95a -7.9482 100a -1.4380 2.03
97a -6.8850 102a -0.8504 3.22

23 singlet∆E (eV): 5.78Osc. strength : 2.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7361 98a -3.2451 6.69
92a -8.4695 99a -2.0967 4.29
93a -8.3501 99a -2.0967 3.8
94a -8.0779 100a -1.4380 3.74
95a -7.9482 100a -1.4380 2.57
96a -7.7643 100a -1.4380 68.87

24 singlet∆E (eV): 5.81Osc. strength : 3.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3323 98a -3.2451 1.94
86a -9.7361 98a -3.2451 7.81
87a -9.6210 98a -3.2451 2.74
91a -8.4940 99a -2.0967 31.61
91a -8.4940 100a -1.4380 1.09
92a -8.4695 99a -2.0967 6.87
92a -8.4695 100a -1.4380 2.43
93a -8.3501 99a -2.0967 10.63
94a -8.0779 100a -1.4380 6.82
95a -7.9482 100a -1.4380 6.4

25 singlet∆E (eV): 5.83Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 98a -3.2451 2.05
86a -9.7361 98a -3.2451 67.15
91a -8.4940 99a -2.0967 3.75
92a -8.4695 99a -2.0967 1.37
93a -8.3501 99a -2.0967 1.1
94a -8.0779 100a -1.4380 5.59
96a -7.7643 100a -1.4380 7.83

26 singlet∆E (eV): 5.87Osc. strength : 2.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0236 98a -3.2451 1.62
89a -9.0236 99a -2.0967 2.62
92a -8.4695 100a -1.4380 3.44
93a -8.3501 99a -2.0967 2.93
93a -8.3501 100a -1.4380 2.18
94a -8.0779 99a -2.0967 1.64
94a -8.0779 100a -1.4380 20.33
94a -8.0779 102a -0.8504 1.42
95a -7.9482 100a -1.4380 1.62
95a -7.9482 102a -0.8504 2.85

27 singlet∆E (eV): 5.92Osc. strength : 1.19E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7361 98a -3.2451 6.1
88a -9.3701 98a -3.2451 1.39
90a -8.9501 99a -2.0967 1
92a -8.4695 99a -2.0967 6.81
93a -8.3501 99a -2.0967 1.62
94a -8.0779 100a -1.4380 20.32
95a -7.9482 100a -1.4380 9.01
95a -7.9482 101a -0.9770 4.68
95a -7.9482 102a -0.8504 4.17
96a -7.7643 100a -1.4380 3.61

28 singlet∆E (eV): 5.99Osc. strength : 3.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.7361 98a -3.2451 1.01
89a -9.0236 99a -2.0967 2.32
91a -8.4940 99a -2.0967 10.59
91a -8.4940 100a -1.4380 3.09
93a -8.3501 100a -1.4380 25.33
94a -8.0779 100a -1.4380 1.78
94a -8.0779 101a -0.9770 1.04
95a -7.9482 100a -1.4380 11.39
95a -7.9482 101a -0.9770 11.06
95a -7.9482 102a -0.8504 9.06

29 singlet∆E (eV): 6.05Osc. strength : 1.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 98a -3.2451 2.87
83a -10.4209 98a -3.2451 1.03
84a -10.3323 98a -3.2451 1.27
85a -10.2435 98a -3.2451 22.89
86a -9.7361 98a -3.2451 1.25
92a -8.4695 100a -1.4380 1.01
92a -8.4695 101a -0.9770 1.22
93a -8.3501 100a -1.4380 5.53
94a -8.0779 101a -0.9770 10.08
94a -8.0779 102a -0.8504 1.45

30 singlet∆E (eV): 6.06Osc. strength : 7.62E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.4209 98a -3.2451 3.47
85a -10.2435 98a -3.2451 57.15
85a -10.2435 99a -2.0967 2.77
89a -9.0236 99a -2.0967 1.6
90a -8.9501 99a -2.0967 1.99
93a -8.3501 100a -1.4380 8.82
94a -8.0779 101a -0.9770 4.27
95a -7.9482 101a -0.9770 2.59
96a -7.7643 101a -0.9770 1.36
96a -7.7643 103a -0.3423 2.85

31 singlet∆E (eV): 6.10Osc. strength : 6.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 98a -3.2451 7.64
83a -10.4209 98a -3.2451 5.73
89a -9.0236 99a -2.0967 1.94
90a -8.9501 100a -1.4380 2.78
91a -8.4940 99a -2.0967 4.13
91a -8.4940 100a -1.4380 25.3
92a -8.4695 99a -2.0967 11
92a -8.4695 100a -1.4380 4.96
93a -8.3501 100a -1.4380 14.57
93a -8.3501 102a -0.8504 1.07

32 singlet∆E (eV): 6.14Osc. strength : 2.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 98a -3.2451 7.67
83a -10.4209 98a -3.2451 28.07
84a -10.3323 98a -3.2451 2.81
85a -10.2435 98a -3.2451 3.2
89a -9.0236 99a -2.0967 17.85
91a -8.4940 100a -1.4380 11.05
92a -8.4695 99a -2.0967 1.13
92a -8.4695 100a -1.4380 4.37
93a -8.3501 99a -2.0967 1.31
93a -8.3501 100a -1.4380 4.57

33 singlet∆E (eV): 6.17Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 98a -3.2451 4.68
83a -10.4209 98a -3.2451 2.66
84a -10.3323 98a -3.2451 5.31
86a -9.7361 98a -3.2451 1.2
91a -8.4940 99a -2.0967 3.74
91a -8.4940 100a -1.4380 2.3
92a -8.4695 100a -1.4380 43.73
92a -8.4695 101a -0.9770 1.99
93a -8.3501 102a -0.8504 1.01
94a -8.0779 100a -1.4380 4.59

34 singlet∆E (eV): 6.20Osc. strength : 7.62E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 1.16
82a -10.6056 98a -3.2451 26.36
83a -10.4209 98a -3.2451 1.69
84a -10.3323 98a -3.2451 18.8
85a -10.2435 98a -3.2451 2.95
86a -9.7361 98a -3.2451 1.14
89a -9.0236 99a -2.0967 17.26
90a -8.9501 99a -2.0967 2.77
92a -8.4695 100a -1.4380 4.84
92a -8.4695 101a -0.9770 2.55

35 singlet∆E (eV): 6.27Osc. strength : 2.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 98a -3.2451 5.5
83a -10.4209 98a -3.2451 40.25
83a -10.4209 99a -2.0967 2.04
84a -10.3323 98a -3.2451 2.21
85a -10.2435 98a -3.2451 2.07
89a -9.0236 99a -2.0967 4.22
91a -8.4940 99a -2.0967 1.05
91a -8.4940 100a -1.4380 3.35
92a -8.4695 99a -2.0967 1.43
92a -8.4695 100a -1.4380 1.42

36 singlet∆E (eV): 6.32Osc. strength : 8.99E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 98a -3.2451 14.61
83a -10.4209 98a -3.2451 5.78
84a -10.3323 98a -3.2451 7.04
89a -9.0236 99a -2.0967 17.27
90a -8.9501 99a -2.0967 5.47
91a -8.4940 99a -2.0967 1.51
91a -8.4940 100a -1.4380 1.86
92a -8.4695 99a -2.0967 3.33
92a -8.4695 100a -1.4380 4.88
92a -8.4695 101a -0.9770 2.37

37 singlet∆E (eV): 6.34Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.4940 101a -0.9770 1.47
91a -8.4940 102a -0.8504 2.75
92a -8.4695 99a -2.0967 3.24
92a -8.4695 101a -0.9770 3.93
92a -8.4695 102a -0.8504 7.08
92a -8.4695 104a 0.5250 1.03
95a -7.9482 101a -0.9770 6.91
95a -7.9482 102a -0.8504 11.43
96a -7.7643 101a -0.9770 21.76
96a -7.7643 102a -0.8504 26.26

38 singlet∆E (eV): 6.44Osc. strength : 1.58E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1252 98a -3.2451 1.27
81a -10.8871 98a -3.2451 2.88
82a -10.6056 98a -3.2451 5.38
84a -10.3323 98a -3.2451 18.59
89a -9.0236 99a -2.0967 2.46
91a -8.4940 100a -1.4380 1.55
91a -8.4940 101a -0.9770 2.82
91a -8.4940 102a -0.8504 7.38
92a -8.4695 101a -0.9770 1.19
92a -8.4695 102a -0.8504 2.95

39 singlet∆E (eV): 6.47Osc. strength : 3.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 4.14
84a -10.3323 98a -3.2451 7.05
90a -8.9501 101a -0.9770 1.03
90a -8.9501 102a -0.8504 1.89
91a -8.4940 100a -1.4380 6.11
92a -8.4695 100a -1.4380 1.45
93a -8.3501 101a -0.9770 9.45
93a -8.3501 102a -0.8504 17.09
94a -8.0779 100a -1.4380 1.24
94a -8.0779 101a -0.9770 9.7

40 singlet∆E (eV): 6.54Osc. strength : 3.58E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3501 101a -0.9770 4.15
94a -8.0779 101a -0.9770 14.71
94a -8.0779 102a -0.8504 13.78
95a -7.9482 101a -0.9770 34.14
95a -7.9482 102a -0.8504 24.7
96a -7.7643 101a -0.9770 1.25

41 singlet∆E (eV): 6.57Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 1.35
82a -10.6056 98a -3.2451 3.62
84a -10.3323 98a -3.2451 2.93
89a -9.0236 100a -1.4380 2.2
90a -8.9501 102a -0.8504 2.17
91a -8.4940 101a -0.9770 13.49
91a -8.4940 102a -0.8504 19.08
92a -8.4695 102a -0.8504 1.55
93a -8.3501 100a -1.4380 3.91
93a -8.3501 101a -0.9770 3.63

42 singlet∆E (eV): 6.60Osc. strength : 3.66E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 2.09
82a -10.6056 98a -3.2451 1.7
84a -10.3323 98a -3.2451 3.06
84a -10.3323 99a -2.0967 1.79
88a -9.3701 99a -2.0967 15.49
89a -9.0236 99a -2.0967 4.9
89a -9.0236 100a -1.4380 14.04
90a -8.9501 100a -1.4380 9.54
91a -8.4940 101a -0.9770 1.96
91a -8.4940 102a -0.8504 3.35

43 singlet∆E (eV): 6.64Osc. strength : 4.20E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1252 98a -3.2451 1.22
81a -10.8871 98a -3.2451 4.27
88a -9.3701 99a -2.0967 2.53
91a -8.4940 100a -1.4380 1.91
91a -8.4940 104a 0.5250 1.86
92a -8.4695 101a -0.9770 2.59
92a -8.4695 102a -0.8504 5.52
93a -8.3501 104a 0.5250 1.34
94a -8.0779 102a -0.8504 9.61
94a -8.0779 103a -0.3423 1.15

44 singlet∆E (eV): 6.66Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3323 98a -3.2451 1.34
88a -9.3701 99a -2.0967 17.89
88a -9.3701 100a -1.4380 1.41
89a -9.0236 99a -2.0967 2.59
89a -9.0236 100a -1.4380 1.12
90a -8.9501 100a -1.4380 22.28
93a -8.3501 101a -0.9770 9.61
93a -8.3501 102a -0.8504 10.77
94a -8.0779 100a -1.4380 1.34
94a -8.0779 101a -0.9770 4.58

45 singlet∆E (eV): 6.68Osc. strength : 6.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -12.0018 98a -3.2451 1.23
78a -11.4765 98a -3.2451 1.67
80a -11.1252 98a -3.2451 5.05
81a -10.8871 98a -3.2451 38.07
82a -10.6056 98a -3.2451 1.18
89a -9.0236 100a -1.4380 1.78
90a -8.9501 100a -1.4380 4.5
91a -8.4940 102a -0.8504 1.06
94a -8.0779 102a -0.8504 4.31
94a -8.0779 103a -0.3423 1.13

46 singlet∆E (eV): 6.71Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 98a -3.2451 1.26
84a -10.3323 98a -3.2451 2.22
87a -9.6210 99a -2.0967 5.89
88a -9.3701 99a -2.0967 36.85
88a -9.3701 100a -1.4380 1.33
89a -9.0236 100a -1.4380 2.65
92a -8.4695 101a -0.9770 3.12
92a -8.4695 102a -0.8504 4.54
94a -8.0779 101a -0.9770 2.91
94a -8.0779 102a -0.8504 1.74

47 singlet∆E (eV): 6.75Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 13.92
88a -9.3701 99a -2.0967 6.63
89a -9.0236 100a -1.4380 10.67
90a -8.9501 99a -2.0967 2.07
90a -8.9501 100a -1.4380 31.06
90a -8.9501 102a -0.8504 1.11
91a -8.4940 101a -0.9770 2.63
92a -8.4695 101a -0.9770 1.11
93a -8.3501 100a -1.4380 4.19
93a -8.3501 101a -0.9770 2.26

48 singlet∆E (eV): 6.77Osc. strength : 8.86E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.3323 99a -2.0967 1.61
87a -9.6210 99a -2.0967 24.19
89a -9.0236 99a -2.0967 1.18
89a -9.0236 100a -1.4380 8.75
91a -8.4940 102a -0.8504 1.01
93a -8.3501 101a -0.9770 7.18
93a -8.3501 102a -0.8504 3.64
94a -8.0779 104a 0.5250 1.64
95a -7.9482 104a 0.5250 1.76
97a -6.8850 104a 0.5250 14.56

49 singlet∆E (eV): 6.79Osc. strength : 6.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 2.24
87a -9.6210 99a -2.0967 2.32
90a -8.9501 100a -1.4380 3.21
91a -8.4940 101a -0.9770 2.23
91a -8.4940 102a -0.8504 1.78
92a -8.4695 101a -0.9770 2.72
92a -8.4695 102a -0.8504 3.88
93a -8.3501 101a -0.9770 37.42
93a -8.3501 102a -0.8504 17.77
94a -8.0779 101a -0.9770 1.83

50 singlet∆E (eV): 6.82Osc. strength : 8.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 2.25
87a -9.6210 99a -2.0967 1.76
89a -9.0236 100a -1.4380 7.02
91a -8.4940 100a -1.4380 3.43
91a -8.4940 102a -0.8504 1.82
91a -8.4940 104a 0.5250 6.68
92a -8.4695 102a -0.8504 2.22
93a -8.3501 104a 0.5250 1.74
94a -8.0779 101a -0.9770 1.84
94a -8.0779 104a 0.5250 6.17

51 singlet∆E (eV): 6.89Osc. strength : 1.03E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1252 98a -3.2451 39.37
80a -11.1252 99a -2.0967 1.24
81a -10.8871 98a -3.2451 4.53
87a -9.6210 99a -2.0967 2.48
89a -9.0236 100a -1.4380 2.73
90a -8.9501 100a -1.4380 2.2
90a -8.9501 101a -0.9770 1.14
91a -8.4940 101a -0.9770 1.1
92a -8.4695 101a -0.9770 11.21
93a -8.3501 101a -0.9770 4.31

52 singlet∆E (eV): 6.90Osc. strength : 7.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 1.16
87a -9.6210 99a -2.0967 4.05
89a -9.0236 100a -1.4380 6.2
89a -9.0236 101a -0.9770 2.23
91a -8.4940 102a -0.8504 1.53
92a -8.4695 101a -0.9770 9.49
92a -8.4695 102a -0.8504 2.01
93a -8.3501 102a -0.8504 1.7
94a -8.0779 101a -0.9770 3.54
94a -8.0779 102a -0.8504 5.96

53 singlet∆E (eV): 6.91Osc. strength : 4.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1252 98a -3.2451 32.41
81a -10.8871 98a -3.2451 2.51
84a -10.3323 99a -2.0967 1.13
87a -9.6210 99a -2.0967 2.07
89a -9.0236 101a -0.9770 2.17
91a -8.4940 101a -0.9770 1.12
92a -8.4695 101a -0.9770 7.46
93a -8.3501 101a -0.9770 3.6
93a -8.3501 102a -0.8504 2.84
94a -8.0779 101a -0.9770 2.72

54 singlet∆E (eV): 6.95Osc. strength : 1.06E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 1.85
84a -10.3323 98a -3.2451 1.62
84a -10.3323 99a -2.0967 1
86a -9.7361 99a -2.0967 2.8
87a -9.6210 99a -2.0967 18.87
88a -9.3701 99a -2.0967 9.38
88a -9.3701 100a -1.4380 12.46
89a -9.0236 100a -1.4380 20.8
91a -8.4940 101a -0.9770 2.04
91a -8.4940 102a -0.8504 1.08

55 singlet∆E (eV): 7.00Osc. strength : 1.84E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.5830 98a -3.2451 1.17
84a -10.3323 98a -3.2451 2.51
87a -9.6210 99a -2.0967 10.72
88a -9.3701 100a -1.4380 4.14
89a -9.0236 101a -0.9770 2.17
91a -8.4940 102a -0.8504 1.34
91a -8.4940 104a 0.5250 1.18
92a -8.4695 102a -0.8504 10.65
93a -8.3501 101a -0.9770 1.25
93a -8.3501 102a -0.8504 2.9

56 singlet∆E (eV): 7.06Osc. strength : 1.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 98a -3.2451 1.86
83a -10.4209 99a -2.0967 1.13
84a -10.3323 99a -2.0967 3.2
86a -9.7361 99a -2.0967 15.86
86a -9.7361 100a -1.4380 1.12
88a -9.3701 100a -1.4380 5.32
90a -8.9501 100a -1.4380 3.55
90a -8.9501 102a -0.8504 2.85
91a -8.4940 101a -0.9770 2
91a -8.4940 103a -0.3423 1.16

57 singlet∆E (eV): 7.06Osc. strength : 1.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1252 98a -3.2451 1.4
83a -10.4209 99a -2.0967 1.55
84a -10.3323 99a -2.0967 2.05
86a -9.7361 99a -2.0967 31.76
86a -9.7361 100a -1.4380 5.01
88a -9.3701 100a -1.4380 13.47
90a -8.9501 102a -0.8504 1.6
91a -8.4940 101a -0.9770 1.01
91a -8.4940 103a -0.3423 2.21
92a -8.4695 103a -0.3423 1.53

58 singlet∆E (eV): 7.10Osc. strength : 1.72E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1252 98a -3.2451 1.26
84a -10.3323 98a -3.2451 1.92
86a -9.7361 99a -2.0967 20.87
86a -9.7361 100a -1.4380 1.77
87a -9.6210 99a -2.0967 5.54
88a -9.3701 100a -1.4380 25.34
89a -9.0236 100a -1.4380 1.36
91a -8.4940 101a -0.9770 1.64
91a -8.4940 102a -0.8504 2.47
91a -8.4940 104a 0.5250 2.13

59 singlet∆E (eV): 7.11Osc. strength : 9.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.2435 99a -2.0967 2.79
88a -9.3701 100a -1.4380 2.82
90a -8.9501 101a -0.9770 2.02
90a -8.9501 102a -0.8504 1.32
91a -8.4940 101a -0.9770 27.65
91a -8.4940 102a -0.8504 9.64
91a -8.4940 103a -0.3423 1.42
93a -8.3501 102a -0.8504 1.75
93a -8.3501 103a -0.3423 1.2
94a -8.0779 103a -0.3423 12.01

60 singlet∆E (eV): 7.13Osc. strength : 7.59E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -9.6210 99a -2.0967 1.23
88a -9.3701 100a -1.4380 2.91
91a -8.4940 101a -0.9770 26.48
91a -8.4940 102a -0.8504 9.82
92a -8.4695 101a -0.9770 1.66
92a -8.4695 102a -0.8504 3.28
93a -8.3501 103a -0.3423 3.71
94a -8.0779 103a -0.3423 12.33
95a -7.9482 103a -0.3423 24.12
96a -7.7643 103a -0.3423 1.08

61 singlet∆E (eV): 7.15Osc. strength : 8.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8998 98a -3.2451 2.45
78a -11.4765 98a -3.2451 22.03
79a -11.4078 98a -3.2451 8.41
80a -11.1252 98a -3.2451 1.03
81a -10.8871 98a -3.2451 3.21
83a -10.4209 99a -2.0967 2.86
85a -10.2435 99a -2.0967 12.86
86a -9.7361 99a -2.0967 4.25
88a -9.3701 100a -1.4380 3.59
89a -9.0236 100a -1.4380 1.72

62 singlet∆E (eV): 7.16Osc. strength : 2.22E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8998 98a -3.2451 1.98
78a -11.4765 98a -3.2451 16.55
79a -11.4078 98a -3.2451 4.5
81a -10.8871 98a -3.2451 1.04
85a -10.2435 99a -2.0967 5.3
86a -9.7361 99a -2.0967 1.52
87a -9.6210 99a -2.0967 1.45
88a -9.3701 100a -1.4380 8.2
89a -9.0236 100a -1.4380 2.95
91a -8.4940 102a -0.8504 5.65

63 singlet∆E (eV): 7.21Osc. strength : 4.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4765 98a -3.2451 8.88
79a -11.4078 98a -3.2451 8.31
81a -10.8871 98a -3.2451 1.13
85a -10.2435 98a -3.2451 2.07
85a -10.2435 99a -2.0967 22.02
88a -9.3701 100a -1.4380 1.09
89a -9.0236 101a -0.9770 1.2
89a -9.0236 102a -0.8504 1.19
90a -8.9501 101a -0.9770 5.94
90a -8.9501 102a -0.8504 4.82

64 singlet∆E (eV): 7.23Osc. strength : 9.56E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4765 98a -3.2451 2.3
79a -11.4078 98a -3.2451 3.98
85a -10.2435 99a -2.0967 11.3
89a -9.0236 101a -0.9770 1.49
91a -8.4940 102a -0.8504 1.55
92a -8.4695 101a -0.9770 3.36
92a -8.4695 102a -0.8504 2.08
92a -8.4695 104a 0.5250 1.1
94a -8.0779 103a -0.3423 1.03
96a -7.7643 103a -0.3423 1.32

65 singlet∆E (eV): 7.23Osc. strength : 7.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8998 98a -3.2451 1.62
78a -11.4765 98a -3.2451 1.17
85a -10.2435 99a -2.0967 9.7
89a -9.0236 101a -0.9770 9.81
90a -8.9501 101a -0.9770 24.98
90a -8.9501 102a -0.8504 19.4
91a -8.4940 102a -0.8504 3.73
92a -8.4695 101a -0.9770 2.37
92a -8.4695 102a -0.8504 3.04
93a -8.3501 102a -0.8504 4.07

66 singlet∆E (eV): 7.25Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.4078 98a -3.2451 1.13
84a -10.3323 99a -2.0967 2.52
85a -10.2435 99a -2.0967 9.9
89a -9.0236 101a -0.9770 10.6
89a -9.0236 102a -0.8504 2.48
90a -8.9501 101a -0.9770 4.32
92a -8.4695 101a -0.9770 17.08
92a -8.4695 102a -0.8504 6.4
93a -8.3501 103a -0.3423 1.06
94a -8.0779 101a -0.9770 1.53

67 singlet∆E (eV): 7.27Osc. strength : 2.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 99a -2.0967 1.82
84a -10.3323 99a -2.0967 51.4
86a -9.7361 99a -2.0967 2.05
86a -9.7361 100a -1.4380 7.94
87a -9.6210 99a -2.0967 6.55
87a -9.6210 100a -1.4380 3.39
88a -9.3701 100a -1.4380 1.55
93a -8.3501 103a -0.3423 1.17
94a -8.0779 103a -0.3423 4.06
97a -6.8850 111a 1.5962 2.73

68 singlet∆E (eV): 7.32Osc. strength : 8.54E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0326 98a -3.2451 1.38
75a -11.8998 98a -3.2451 22.72
76a -11.7103 98a -3.2451 2.38
78a -11.4765 99a -2.0967 1.01
79a -11.4078 98a -3.2451 15.95
79a -11.4078 99a -2.0967 1.2
81a -10.8871 99a -2.0967 1.55
83a -10.4209 98a -3.2451 1.24
83a -10.4209 99a -2.0967 19.61
85a -10.2435 99a -2.0967 8.27

69 singlet∆E (eV): 7.33Osc. strength : 2.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8998 98a -3.2451 3.62
79a -11.4078 98a -3.2451 4.06
83a -10.4209 99a -2.0967 2.02
85a -10.2435 101a -0.9770 1.76
86a -9.7361 100a -1.4380 2.58
89a -9.0236 101a -0.9770 8.93
89a -9.0236 102a -0.8504 2.33
90a -8.9501 101a -0.9770 26.75
90a -8.9501 102a -0.8504 29.94
91a -8.4940 104a 0.5250 1.6

70 singlet∆E (eV): 7.38Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8998 98a -3.2451 12.46
78a -11.4765 98a -3.2451 5.24
79a -11.4078 98a -3.2451 9.96
83a -10.4209 98a -3.2451 2.03
83a -10.4209 99a -2.0967 45.31
89a -9.0236 101a -0.9770 2.5
93a -8.3501 103a -0.3423 6.21

71 singlet∆E (eV): 7.39Osc. strength : 8.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.5830 98a -3.2451 1.78
89a -9.0236 101a -0.9770 1.94
90a -8.9501 102a -0.8504 10
91a -8.4940 102a -0.8504 2.56
91a -8.4940 104a 0.5250 15.38
92a -8.4695 102a -0.8504 6.01
92a -8.4695 103a -0.3423 1.81
92a -8.4695 104a 0.5250 15.2
92a -8.4695 105a 0.8480 1.68
93a -8.3501 103a -0.3423 5.42

72 singlet∆E (eV): 7.40Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 100a -1.4380 1.15
84a -10.3323 99a -2.0967 2.79
86a -9.7361 99a -2.0967 8.51
86a -9.7361 100a -1.4380 42.78
86a -9.7361 101a -0.9770 1.32
87a -9.6210 100a -1.4380 4.24
89a -9.0236 101a -0.9770 5.12
89a -9.0236 102a -0.8504 21.82
90a -8.9501 102a -0.8504 1.91

73 singlet∆E (eV): 7.42Osc. strength : 5.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.5830 98a -3.2451 9.87
86a -9.7361 99a -2.0967 1.62
86a -9.7361 100a -1.4380 9.68
87a -9.6210 100a -1.4380 3.22
88a -9.3701 100a -1.4380 1.09
89a -9.0236 101a -0.9770 5.59
89a -9.0236 102a -0.8504 24.08
90a -8.9501 101a -0.9770 1.03
90a -8.9501 102a -0.8504 1.17
91a -8.4940 102a -0.8504 1

74 singlet∆E (eV): 7.44Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.5830 98a -3.2451 1.35
86a -9.7361 100a -1.4380 1.48
89a -9.0236 101a -0.9770 1.34
93a -8.3501 103a -0.3423 1.42
97a -6.8850 106a 0.9394 3.31
97a -6.8850 107a 1.0442 26.14
97a -6.8850 108a 1.3364 8.64
97a -6.8850 109a 1.3756 4.68
97a -6.8850 110a 1.4401 36.89
97a -6.8850 111a 1.5962 2.11

75 singlet∆E (eV): 7.46Osc. strength : 1.13E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8998 98a -3.2451 2.85
78a -11.4765 98a -3.2451 1.39
86a -9.7361 100a -1.4380 4.41
88a -9.3701 100a -1.4380 1.58
89a -9.0236 99a -2.0967 1.05
89a -9.0236 101a -0.9770 11.77
89a -9.0236 102a -0.8504 1.17
90a -8.9501 101a -0.9770 2.58
90a -8.9501 103a -0.3423 1.28
91a -8.4940 104a 0.5250 6.17

76 singlet∆E (eV): 7.50Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8850 105a 0.8480 1.9
97a -6.8850 106a 0.9394 4.69
97a -6.8850 107a 1.0442 1.57
97a -6.8850 108a 1.3364 50.84
97a -6.8850 109a 1.3756 1.3
97a -6.8850 110a 1.4401 26.36
97a -6.8850 112a 1.7862 1.96
97a -6.8850 113a 2.1295 2.13

77 singlet∆E (eV): 7.52Osc. strength : 5.91E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8998 98a -3.2451 11.56
76a -11.7103 98a -3.2451 6.26
77a -11.5830 98a -3.2451 5.77
78a -11.4765 98a -3.2451 12.68
78a -11.4765 99a -2.0967 1.5
79a -11.4078 98a -3.2451 13.21
83a -10.4209 99a -2.0967 2.02
84a -10.3323 99a -2.0967 2.32
86a -9.7361 100a -1.4380 4.79
87a -9.6210 100a -1.4380 14.91

78 singlet∆E (eV): 7.53Osc. strength : 4.00E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.5830 98a -3.2451 4.3
82a -10.6056 99a -2.0967 1.12
86a -9.7361 100a -1.4380 1.33
87a -9.6210 100a -1.4380 5.96
91a -8.4940 104a 0.5250 1.36
92a -8.4695 103a -0.3423 2.3
93a -8.3501 103a -0.3423 1.87
94a -8.0779 103a -0.3423 1.35
95a -7.9482 104a 0.5250 1.14
96a -7.7643 105a 0.8480 9.72

79 singlet∆E (eV): 7.55Osc. strength : 6.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8998 98a -3.2451 3.29
78a -11.4765 98a -3.2451 7.53
79a -11.4078 98a -3.2451 4.9
81a -10.8871 100a -1.4380 1.02
82a -10.6056 99a -2.0967 27.76
82a -10.6056 100a -1.4380 7.63
83a -10.4209 100a -1.4380 1.05
84a -10.3323 99a -2.0967 6.12
84a -10.3323 100a -1.4380 1.31
87a -9.6210 100a -1.4380 23.04

80 singlet∆E (eV): 7.57Osc. strength : 1.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -12.0018 98a -3.2451 2.88
76a -11.7103 98a -3.2451 6.7
79a -11.4078 98a -3.2451 2.97
82a -10.6056 99a -2.0967 18.25
82a -10.6056 100a -1.4380 1.95
84a -10.3323 100a -1.4380 1.68
85a -10.2435 101a -0.9770 1.65
87a -9.6210 100a -1.4380 10.24
88a -9.3701 100a -1.4380 1.15
88a -9.3701 101a -0.9770 4.01

81 singlet∆E (eV): 7.59Osc. strength : 6.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.8998 98a -3.2451 3.17
76a -11.7103 98a -3.2451 6.76
77a -11.5830 98a -3.2451 10.53
78a -11.4765 98a -3.2451 3.06
79a -11.4078 98a -3.2451 4.25
82a -10.6056 99a -2.0967 2.78
83a -10.4209 99a -2.0967 1.67
84a -10.3323 99a -2.0967 1.16
85a -10.2435 101a -0.9770 3.83
85a -10.2435 102a -0.8504 1.27

82 singlet∆E (eV): 7.61Osc. strength : 4.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -12.0018 98a -3.2451 5.4
77a -11.5830 98a -3.2451 23.2
78a -11.4765 98a -3.2451 1.73
79a -11.4078 98a -3.2451 1.66
83a -10.4209 99a -2.0967 1.13
85a -10.2435 101a -0.9770 3
87a -9.6210 100a -1.4380 7.41
88a -9.3701 102a -0.8504 1.45
89a -9.0236 101a -0.9770 3.7
90a -8.9501 101a -0.9770 1.15

83 singlet∆E (eV): 7.62Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0326 98a -3.2451 1.04
74a -12.0018 98a -3.2451 7.6
75a -11.8998 98a -3.2451 1.52
77a -11.5830 98a -3.2451 7.15
79a -11.4078 98a -3.2451 1.07
87a -9.6210 100a -1.4380 2.15
88a -9.3701 101a -0.9770 1.18
94a -8.0779 105a 0.8480 1.41
95a -7.9482 106a 0.9394 2.3
95a -7.9482 107a 1.0442 1.26

84 singlet∆E (eV): 7.63Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0326 98a -3.2451 1.05
74a -12.0018 98a -3.2451 5.19
75a -11.8998 98a -3.2451 9.29
76a -11.7103 98a -3.2451 46.13
76a -11.7103 99a -2.0967 1.82
78a -11.4765 98a -3.2451 1.23
79a -11.4078 98a -3.2451 1.9
81a -10.8871 98a -3.2451 1.01
82a -10.6056 99a -2.0967 5.87
84a -10.3323 100a -1.4380 1.07

85 singlet∆E (eV): 7.65Osc. strength : 1.11E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -12.0018 98a -3.2451 8.42
76a -11.7103 98a -3.2451 11.5
77a -11.5830 98a -3.2451 3.1
82a -10.6056 99a -2.0967 1.39
88a -9.3701 101a -0.9770 13.88
88a -9.3701 102a -0.8504 20.26
89a -9.0236 102a -0.8504 2.8
90a -8.9501 103a -0.3423 1.12
91a -8.4940 103a -0.3423 18.27
91a -8.4940 104a 0.5250 1.35

86 singlet∆E (eV): 7.67Osc. strength : 3.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -12.0018 98a -3.2451 18.78
76a -11.7103 98a -3.2451 3.98
77a -11.5830 98a -3.2451 1.76
81a -10.8871 99a -2.0967 1.14
82a -10.6056 100a -1.4380 2.38
87a -9.6210 100a -1.4380 1.39
88a -9.3701 101a -0.9770 4.59
88a -9.3701 102a -0.8504 8.16
89a -9.0236 102a -0.8504 3.65
91a -8.4940 103a -0.3423 1.38

87 singlet∆E (eV): 7.67Osc. strength : 6.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 99a -2.0967 8.25
82a -10.6056 100a -1.4380 1.19
85a -10.2435 101a -0.9770 2.48
88a -9.3701 101a -0.9770 6.65
88a -9.3701 102a -0.8504 8.15
90a -8.9501 103a -0.3423 3.25
91a -8.4940 103a -0.3423 26.76
91a -8.4940 104a 0.5250 2.65
92a -8.4695 104a 0.5250 1.03
93a -8.3501 103a -0.3423 4.19

88 singlet∆E (eV): 7.69Osc. strength : 3.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -12.0018 98a -3.2451 15.38
77a -11.5830 98a -3.2451 9.4
81a -10.8871 99a -2.0967 1.29
82a -10.6056 100a -1.4380 2.34
90a -8.9501 103a -0.3423 1.85
91a -8.4940 103a -0.3423 8.7
91a -8.4940 104a 0.5250 6.74
92a -8.4695 104a 0.5250 1.94
93a -8.3501 104a 0.5250 6.7
94a -8.0779 103a -0.3423 1.47

89 singlet∆E (eV): 7.72Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.6056 100a -1.4380 1.46
89a -9.0236 103a -0.3423 1.17
90a -8.9501 103a -0.3423 6.1
91a -8.4940 103a -0.3423 4.68
91a -8.4940 104a 0.5250 1.77
92a -8.4695 103a -0.3423 10.29
92a -8.4695 104a 0.5250 1.63
93a -8.3501 104a 0.5250 3.48
94a -8.0779 104a 0.5250 5.74
97a -6.8850 108a 1.3364 3.76

90 singlet∆E (eV): 7.72Osc. strength : 4.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -12.0018 98a -3.2451 2.91
77a -11.5830 98a -3.2451 6.19
82a -10.6056 100a -1.4380 2.38
85a -10.2435 101a -0.9770 1.2
89a -9.0236 103a -0.3423 1.4
90a -8.9501 103a -0.3423 5.03
91a -8.4940 103a -0.3423 1.32
92a -8.4695 103a -0.3423 25.53
94a -8.0779 103a -0.3423 1.33
96a -7.7643 101a -0.9770 1.52

91 singlet∆E (eV): 7.75Osc. strength : 4.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.2435 100a -1.4380 1.63
85a -10.2435 101a -0.9770 24.83
85a -10.2435 102a -0.8504 6.58
85a -10.2435 103a -0.3423 1.18
88a -9.3701 102a -0.8504 1.13
89a -9.0236 101a -0.9770 2.65
89a -9.0236 102a -0.8504 1.31
89a -9.0236 103a -0.3423 9.49
90a -8.9501 103a -0.3423 20.71
91a -8.4940 103a -0.3423 11.64

92 singlet∆E (eV): 7.77Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0326 98a -3.2451 3.88
81a -10.8871 99a -2.0967 1.97
82a -10.6056 100a -1.4380 2.89
83a -10.4209 101a -0.9770 1.19
85a -10.2435 100a -1.4380 2.24
85a -10.2435 101a -0.9770 19.34
85a -10.2435 102a -0.8504 5.64
89a -9.0236 101a -0.9770 1.64
89a -9.0236 102a -0.8504 1.93
89a -9.0236 103a -0.3423 4.33

93 singlet∆E (eV): 7.79Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0326 98a -3.2451 13.51
74a -12.0018 98a -3.2451 7.02
75a -11.8998 98a -3.2451 4.95
81a -10.8871 99a -2.0967 2.65
82a -10.6056 99a -2.0967 2.84
82a -10.6056 100a -1.4380 11.91
83a -10.4209 100a -1.4380 1.23
84a -10.3323 99a -2.0967 1.97
84a -10.3323 100a -1.4380 5.15
85a -10.2435 101a -0.9770 4.47

94 singlet∆E (eV): 7.82Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0326 98a -3.2451 22.1
74a -12.0018 98a -3.2451 4.77
82a -10.6056 99a -2.0967 5.11
82a -10.6056 100a -1.4380 5.45
84a -10.3323 100a -1.4380 2.26
91a -8.4940 103a -0.3423 1.74
91a -8.4940 104a 0.5250 1.05
92a -8.4695 104a 0.5250 1.91
94a -8.0779 104a 0.5250 3.87
96a -7.7643 104a 0.5250 18.52

95 singlet∆E (eV): 7.84Osc. strength : 7.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0326 98a -3.2451 2.7
74a -12.0018 98a -3.2451 3.57
82a -10.6056 99a -2.0967 2.18
82a -10.6056 100a -1.4380 6.08
84a -10.3323 100a -1.4380 2.6
89a -9.0236 101a -0.9770 1.05
91a -8.4940 103a -0.3423 1.25
92a -8.4695 103a -0.3423 2.14
92a -8.4695 104a 0.5250 7.84
93a -8.3501 104a 0.5250 2.29

96 singlet∆E (eV): 7.88Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.2472 98a -3.2451 1.15
73a -12.0326 98a -3.2451 16.43
81a -10.8871 99a -2.0967 2.02
82a -10.6056 99a -2.0967 3.31
82a -10.6056 101a -0.9770 2.23
83a -10.4209 100a -1.4380 2.62
83a -10.4209 101a -0.9770 32.66
83a -10.4209 102a -0.8504 9.18
84a -10.3323 99a -2.0967 1.48
87a -9.6210 101a -0.9770 5.32

97 singlet∆E (eV): 7.91Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.2472 98a -3.2451 1.64
73a -12.0326 98a -3.2451 15.73
81a -10.8871 99a -2.0967 3.31
82a -10.6056 101a -0.9770 2
83a -10.4209 100a -1.4380 1.53
83a -10.4209 101a -0.9770 23.25
83a -10.4209 102a -0.8504 7.82
84a -10.3323 99a -2.0967 3.44
87a -9.6210 101a -0.9770 1.6
87a -9.6210 102a -0.8504 3.96

98 singlet∆E (eV): 7.93Osc. strength : 6.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1252 100a -1.4380 1.15
84a -10.3323 100a -1.4380 1.16
86a -9.7361 100a -1.4380 1.1
86a -9.7361 101a -0.9770 2.35
86a -9.7361 102a -0.8504 3.62
87a -9.6210 102a -0.8504 1.07
89a -9.0236 102a -0.8504 1.44
91a -8.4940 104a 0.5250 2.99
92a -8.4695 104a 0.5250 1.27
92a -8.4695 107a 1.0442 1.51

99 singlet∆E (eV): 7.93Osc. strength : 1.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.5622 98a -3.2451 1.22
71a -12.4071 98a -3.2451 1.47
75a -11.8998 98a -3.2451 3.47
75a -11.8998 99a -2.0967 1.85
80a -11.1252 99a -2.0967 1.22
81a -10.8871 99a -2.0967 45.84
82a -10.6056 99a -2.0967 2.15
82a -10.6056 100a -1.4380 3.12
84a -10.3323 100a -1.4380 2.46
85a -10.2435 103a -0.3423 1.49

100 singlet∆E (eV): 7.94Osc. strength : 3.36E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.8871 99a -2.0967 2.75
86a -9.7361 101a -0.9770 6.01
86a -9.7361 102a -0.8504 8.19
87a -9.6210 101a -0.9770 1.21
88a -9.3701 101a -0.9770 1.19
92a -8.4695 104a 0.5250 1.22
92a -8.4695 107a 1.0442 2.32
94a -8.0779 104a 0.5250 10.22
94a -8.0779 105a 0.8480 2.63
95a -7.9482 104a 0.5250 11.3

Final results

Total Energy -1334.29195205 Eh
Final Single Point Energy -1334.1739175
Nuclear Repulsion 2395.49820622 Eh

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