GENERAL INFO

Title: /Conformers_of_2_and_3/Orca 3_Open_4_UV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321338
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 C2 1.340511
O1 H17 0.965870
C2 O3 1.196607
C2 C11 1.498011
C4 C22 1.485120
C4 C6 1.344383
C4 C5 1.457194
C5 C23 1.478807
C5 C24 1.355603
C6 C7 1.456952
C6 H13 1.087337
C7 C8 1.395690
C7 C12 1.396122
C8 C9 1.381032
C8 H14 1.083201
C9 H15 1.081108
C9 C10 1.391651
C10 C18 1.479678
C10 C11 1.397562
C11 C12 1.382295
C12 H16 1.082679
C18 O19 1.202846
C18 O20 1.342057
O20 H21 0.964600
C22 O31 1.370195
C22 O32 1.189565
C23 O33 1.191602
C23 O31 1.382218
C24 C25 1.443210
C24 H35 1.083966
C25 C26 1.406663
C25 C27 1.400527
C26 H34 1.085020
C26 C29 1.383296
C27 C28 1.382728
C27 H36 1.078642
C28 H37 1.083074
C28 C30 1.387049
C29 C30 1.393891
C29 C39 1.497940
C30 H38 1.084714
C39 H42 1.092276
C39 H40 1.089895
C39 H41 1.092437

Total SCF energy

Value Units
Total Energy -1334.29275016 Eh
Nuclear Repulsion 2469.93718486 Eh
Electronic Energy -3804.22993502 Eh
One Electron Energy -6729.09751218 Eh
Two Electron Energy 2924.86757716 Eh
Potential Energy -2662.96065967 Eh
Kinetic Energy 1328.66790951 Eh
Virial Ratio 2.00423344

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.43159 -11.53058 1.90101
y -14.23433 12.36929 -1.86504
z 6.26567 -7.11225 -0.84658
μ [Debye] 7.10290

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 -49.035050 0.00 0 0.0000
1 singlet -48.916747 3.22 25964 385.147 4.89E-01 -9.58E-01 5.70E-02 -2.29 2.49
2 singlet -48.899543 3.69 29740 336.247 2.02E-03 1.27E-01 -7.79E-02 9.58E-03 1.49E-01
3 singlet -48.892065 3.89 31382 318.662 1.58E-02 2.26E-01 -2.75E-01 1.99E-01 4.08E-01
4 singlet -48.885743 4.06 32769 305.170 5.85E-02 2.03E-01 -5.57E-01 4.85E-01 7.66E-01
5 singlet -48.883904 4.11 33173 301.457 4.14E-02 -3.44E-01 4.72E-01 2.63E-01 6.41E-01
6 singlet -48.873078 4.41 35549 281.307 3.76E-02 -2.69E-01 4.54E-01 -2.63E-01 5.90E-01
7 singlet -48.867952 4.55 36674 272.678 1.43E-01 -3.86E-01 1.06 3.81E-02 1.13
8 singlet -48.866913 4.58 36902 270.993 2.25E-01 5.30E-01 -1.31 -9.91E-02 1.41
9 singlet -48.864448 4.64 37443 267.077 2.45E-02 -8.09E-02 3.18E-01 3.28E-01 4.64E-01
10 singlet -48.861871 4.71 38008 263.103 2.50E-01 5.33E-01 -1.36 1.15E-01 1.47
11 singlet -48.859851 4.77 38452 260.069 4.16E-02 2.46E-01 -5.43E-01 4.00E-03 5.96E-01
12 singlet -48.855985 4.87 39300 254.455 4.32E-03 -6.03E-02 1.76E-01 -3.79E-02 1.90E-01
13 singlet -48.854528 4.91 39620 252.401 4.29E-02 6.67E-02 3.02E-01 5.10E-01 5.97E-01
14 singlet -48.846707 5.13 41336 241.920 3.76E-02 1.28E-01 2.93E-01 -4.44E-01 5.47E-01
15 singlet -48.844408 5.19 41841 239.003 6.42E-02 -8.68E-02 -2.16E-01 -6.71E-01 7.10E-01
16 singlet -48.838138 5.36 43217 231.392 3.51E-02 -2.16E-01 4.63E-01 -7.76E-02 5.17E-01
17 singlet -48.836387 5.41 43601 229.352 1.01E-01 2.76E-01 -8.20E-01 -1.15E-01 8.73E-01
18 singlet -48.832399 5.51 44477 224.839 1.95E-02 1.94E-01 -3.23E-01 -4.65E-02 3.80E-01
19 singlet -48.832227 5.52 44514 224.649 3.35E-04 -2.57E-02 -2.18E-02 3.66E-02 4.97E-02
20 singlet -48.831053 5.55 44772 223.356 4.10E-03 -1.16E-01 8.92E-02 9.32E-02 1.73E-01
21 singlet -48.829613 5.59 45088 221.790 2.09E-02 -4.32E-02 3.88E-01 -2.28E-03 3.90E-01
22 singlet -48.827688 5.64 45511 219.731 2.43E-03 -1.60E-02 -1.31E-01 -9.61E-03 1.32E-01
23 singlet -48.827297 5.65 45596 219.318 7.45E-03 -1.13E-01 1.75E-01 1.00E-01 2.32E-01
24 singlet -48.824110 5.74 46296 216.005 2.98E-03 1.17E-01 8.33E-02 2.12E-02 1.45E-01
25 singlet -48.822905 5.77 46560 214.777 3.00E-04 3.88E-02 4.12E-03 2.43E-02 4.60E-02
26 singlet -48.820122 5.85 47171 211.996 2.67E-02 7.08E-03 -4.30E-01 -3.58E-02 4.32E-01
27 singlet -48.818253 5.90 47581 210.169 1.76E-02 4.20E-02 -1.79E-01 -2.96E-01 3.49E-01
28 singlet -48.815955 5.96 48086 207.965 2.05E-02 6.99E-02 -3.66E-01 3.72E-02 3.74E-01
29 singlet -48.815360 5.98 48216 207.401 2.64E-02 4.56E-02 3.12E-01 2.83E-01 4.24E-01
30 singlet -48.812327 6.06 48882 204.577 7.54E-03 1.29E-01 -1.53E-01 -1.02E-01 2.25E-01
31 singlet -48.810392 6.11 49307 202.814 4.26E-03 -1.31E-01 9.57E-02 4.48E-02 1.68E-01
32 singlet -48.809274 6.14 49552 201.811 5.03E-03 1.74E-01 -5.38E-02 -1.40E-02 1.82E-01
33 singlet -48.808620 6.16 49696 201.227 3.77E-02 -1.62E-01 4.45E-01 1.58E-01 5.00E-01
34 singlet -48.806753 6.21 50105 199.582 6.43E-03 -1.17E-01 1.68E-01 3.10E-03 2.05E-01
35 singlet -48.805799 6.24 50315 198.752 6.17E-02 3.44E-02 -5.41E-01 -3.29E-01 6.35E-01
36 singlet -48.802188 6.34 51107 195.669 1.30E-01 1.81E-02 -5.86E-01 7.04E-01 9.17E-01
37 singlet -48.800552 6.38 51466 194.304 2.18E-02 -7.88E-02 6.90E-02 3.58E-01 3.73E-01
38 singlet -48.800082 6.39 51569 193.915 2.48E-02 1.71E-01 -2.65E-01 2.42E-01 3.98E-01
39 singlet -48.798301 6.44 51960 192.457 1.11E-01 -2.88E-01 7.87E-01 -3.26E-02 8.39E-01
40 singlet -48.797023 6.48 52241 191.423 8.34E-02 2.55E-01 -5.54E-01 -3.90E-01 7.25E-01
41 singlet -48.795152 6.53 52651 189.931 8.36E-04 2.01E-02 2.73E-02 -6.38E-02 7.23E-02
42 singlet -48.795044 6.53 52675 189.845 1.15E-02 -5.26E-02 -1.10E-01 2.38E-01 2.68E-01
43 singlet -48.794054 6.56 52892 189.066 3.08E-02 5.47E-02 -4.26E-01 -8.08E-02 4.37E-01
44 singlet -48.793153 6.58 53090 188.361 3.49E-02 -1.53E-01 3.61E-01 2.50E-01 4.65E-01
45 singlet -48.792300 6.61 53277 187.699 1.46E-03 7.94E-02 5.00E-02 1.51E-02 9.50E-02
46 singlet -48.790550 6.65 53661 186.356 5.76E-02 -5.50E-02 -4.90E-01 -3.31E-01 5.94E-01
47 singlet -48.787612 6.73 54306 184.143 1.77E-02 -8.97E-03 3.18E-01 -7.77E-02 3.27E-01
48 singlet -48.786075 6.77 54643 183.006 5.25E-02 -2.86E-01 1.89E-01 -4.45E-01 5.62E-01
49 singlet -48.784169 6.83 55062 181.616 1.11E-01 -4.80E-01 2.21E-01 -6.23E-01 8.17E-01
50 singlet -48.782518 6.87 55424 180.428 1.28E-02 -1.34E-01 1.32E-01 -2.01E-01 2.75E-01
51 singlet -48.781521 6.90 55643 179.719 1.25E-02 8.60E-02 -2.01E-01 1.62E-01 2.72E-01
52 singlet -48.781207 6.91 55712 179.497 4.23E-02 2.25E-01 -4.43E-01 4.62E-02 5.00E-01
53 singlet -48.780756 6.92 55811 179.178 1.53E-02 -1.75E-01 2.42E-01 2.33E-02 3.00E-01
54 singlet -48.780220 6.93 55929 178.801 1.26E-02 7.36E-02 -3.57E-02 2.60E-01 2.73E-01
55 singlet -48.778571 6.98 56290 177.652 7.01E-02 -8.84E-02 5.96E-01 -2.15E-01 6.40E-01
56 singlet -48.778357 6.98 56337 177.504 4.67E-03 -2.75E-02 9.88E-02 1.29E-01 1.65E-01
57 singlet -48.778088 6.99 56396 177.318 5.13E-02 1.22E-01 -8.10E-02 5.27E-01 5.47E-01
58 singlet -48.776413 7.04 56764 176.170 1.32E-01 4.48E-02 -2.15E-01 -8.47E-01 8.75E-01
59 singlet -48.776186 7.04 56814 176.015 2.76E-02 1.05E-02 3.56E-01 1.82E-01 4.00E-01
60 singlet -48.773944 7.10 57306 174.504 3.03E-02 -3.79E-01 1.74E-01 1.08E-03 4.17E-01
61 singlet -48.773022 7.13 57508 173.890 2.73E-01 2.14E-01 -1.22 8.11E-02 1.25
62 singlet -48.770785 7.19 57999 172.418 5.13E-02 -2.62E-01 -1.91E-01 4.31E-01 5.40E-01
63 singlet -48.769903 7.21 58193 171.844 3.10E-02 -1.72E-01 2.01E-01 3.24E-01 4.19E-01
64 singlet -48.769407 7.23 58302 171.523 2.23E-02 -2.09E-02 -1.50E-01 -3.21E-01 3.55E-01
65 singlet -48.768665 7.25 58465 171.046 2.25E-03 -8.42E-02 -5.44E-03 -7.48E-02 1.12E-01
66 singlet -48.768042 7.27 58601 170.647 3.45E-03 9.72E-02 6.24E-02 -7.79E-02 1.39E-01
67 singlet -48.767297 7.29 58765 170.172 2.04E-02 -1.03E-01 -2.71E-01 1.72E-01 3.38E-01
68 singlet -48.766754 7.30 58884 169.827 1.39E-01 1.06E-01 -5.84E-01 -6.55E-01 8.84E-01
69 singlet -48.766577 7.31 58923 169.715 4.14E-03 -6.59E-04 -3.17E-02 1.48E-01 1.52E-01
70 singlet -48.766309 7.31 58982 169.546 1.49E-02 -1.67E-01 1.19E-01 2.03E-01 2.88E-01
71 singlet -48.765538 7.33 59151 169.061 1.33E-01 -1.31E-01 7.83E-01 3.35E-01 8.62E-01
72 singlet -48.764220 7.37 59440 168.238 6.03E-03 -7.33E-02 1.29E-04 -1.67E-01 1.82E-01
73 singlet -48.763575 7.39 59582 167.839 4.72E-03 -4.00E-05 1.61E-01 8.98E-03 1.61E-01
74 singlet -48.762694 7.41 59775 167.296 1.77E-01 2.70E-02 -8.56E-01 -4.94E-01 9.89E-01
75 singlet -48.761780 7.44 59976 166.736 7.91E-03 -3.66E-02 9.81E-02 1.80E-01 2.08E-01
76 singlet -48.759117 7.51 60560 165.127 1.47E-01 -2.65E-01 6.78E-01 -5.20E-01 8.96E-01
77 singlet -48.757835 7.54 60842 164.363 1.62E-02 1.99E-01 -1.79E-01 -1.27E-01 2.96E-01
78 singlet -48.757313 7.56 60956 164.054 7.48E-03 7.35E-02 -2.10E-02 -1.85E-01 2.01E-01
79 singlet -48.755980 7.59 61249 163.271 1.26E-02 9.65E-02 -6.64E-02 2.32E-01 2.60E-01
80 singlet -48.755675 7.60 61316 163.092 4.49E-02 -4.01E-02 1.30E-01 -4.72E-01 4.91E-01
81 singlet -48.755301 7.61 61398 162.875 1.48E-01 2.25E-01 -6.81E-01 -5.29E-01 8.92E-01
82 singlet -48.755033 7.62 61456 162.719 1.39E-01 -3.74E-01 5.26E-01 -5.72E-01 8.63E-01
83 singlet -48.754658 7.63 61539 162.501 2.32E-02 -1.41E-01 2.61E-01 1.89E-01 3.52E-01
84 singlet -48.754211 7.64 61637 162.242 1.32E-03 -1.20E-02 -8.22E-02 1.20E-02 8.40E-02
85 singlet -48.753911 7.65 61703 162.069 3.51E-02 -1.10E-01 1.60E-01 3.86E-01 4.33E-01
86 singlet -48.753133 7.67 61873 161.622 1.17E-01 -1.08E-01 4.89E-01 6.12E-01 7.91E-01
87 singlet -48.752122 7.70 62095 161.045 9.12E-02 3.31E-01 -4.91E-01 3.64E-01 6.95E-01
88 singlet -48.751128 7.73 62313 160.481 6.36E-05 1.14E-02 1.38E-02 3.34E-03 1.84E-02
89 singlet -48.750940 7.73 62355 160.374 7.71E-02 1.43E-01 -4.93E-01 3.78E-01 6.38E-01
90 singlet -48.750327 7.75 62489 160.029 1.98E-02 -7.85E-02 2.35E-01 -2.07E-01 3.23E-01
91 singlet -48.749990 7.76 62563 159.840 1.17E-03 1.75E-02 1.41E-02 -7.54E-02 7.88E-02
92 singlet -48.749213 7.78 62734 159.405 2.63E-02 -1.30E-01 2.70E-01 -2.19E-01 3.72E-01
93 singlet -48.748481 7.80 62894 158.998 2.70E-03 1.22E-02 -6.86E-02 -9.64E-02 1.19E-01
94 singlet -48.747536 7.82 63102 158.476 8.63E-03 -1.16E-01 9.71E-02 1.48E-01 2.12E-01
95 singlet -48.746638 7.85 63299 157.982 2.95E-03 9.43E-02 6.60E-02 -4.56E-02 1.23E-01
96 singlet -48.746218 7.86 63391 157.753 1.30E-03 5.81E-03 5.79E-02 -5.80E-02 8.22E-02
97 singlet -48.745493 7.88 63550 157.358 3.17E-02 8.63E-02 -3.26E-01 -2.25E-01 4.05E-01
98 singlet -48.745288 7.88 63595 157.246 1.12E-01 7.51E-02 -5.17E-01 -5.56E-01 7.63E-01
99 singlet -48.744852 7.90 63691 157.010 3.50E-02 1.16E-01 -6.51E-02 4.04E-01 4.25E-01
100 singlet -48.743845 7.92 63912 156.467 2.42E-02 1.10E-01 -2.76E-01 1.90E-01 3.53E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 3.22Osc. strength : 4.89E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -6.8470 98a -3.2100 95.05
97a -6.8470 99a -2.2461 1.52

2 singlet∆E (eV): 3.69Osc. strength : 2.02E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -7.5828 98a -3.2100 95.4
97a -6.8470 102a -0.5627 1.99

3 singlet∆E (eV): 3.89Osc. strength : 1.58E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3587 98a -3.2100 7.85
94a -8.1057 98a -3.2100 15.76
95a -8.0521 98a -3.2100 34.33
97a -6.8470 99a -2.2461 38.01

4 singlet∆E (eV): 4.06Osc. strength : 5.85E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3587 98a -3.2100 24.58
94a -8.1057 98a -3.2100 43.97
95a -8.0521 98a -3.2100 11.8
97a -6.8470 99a -2.2461 10.83
97a -6.8470 100a -1.3704 1.63
97a -6.8470 101a -1.2350 1.38

5 singlet∆E (eV): 4.11Osc. strength : 4.14E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3587 98a -3.2100 38.17
94a -8.1057 98a -3.2100 19.27
95a -8.0521 98a -3.2100 18.04
97a -6.8470 99a -2.2461 18.13

6 singlet∆E (eV): 4.41Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 98a -3.2100 1.98
90a -8.8905 98a -3.2100 49.29
91a -8.7696 98a -3.2100 1.93
92a -8.7215 98a -3.2100 3.64
93a -8.3587 98a -3.2100 2.87
93a -8.3587 99a -2.2461 14.75
93a -8.3587 100a -1.3704 3.75
93a -8.3587 101a -1.2350 1.75
94a -8.1057 99a -2.2461 5.03
95a -8.0521 98a -3.2100 1.96

7 singlet∆E (eV): 4.55Osc. strength : 1.43E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7696 98a -3.2100 6.97
92a -8.7215 98a -3.2100 49.06
92a -8.7215 99a -2.2461 8.86
92a -8.7215 100a -1.3704 2.33
92a -8.7215 101a -1.2350 1.83
93a -8.3587 98a -3.2100 4.74
94a -8.1057 98a -3.2100 2.77
95a -8.0521 98a -3.2100 7.64
97a -6.8470 99a -2.2461 6.25
97a -6.8470 101a -1.2350 2.15

8 singlet∆E (eV): 4.58Osc. strength : 2.25E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8905 98a -3.2100 5.94
91a -8.7696 98a -3.2100 6.16
92a -8.7215 98a -3.2100 24.06
92a -8.7215 99a -2.2461 4.56
93a -8.3587 98a -3.2100 8.19
93a -8.3587 99a -2.2461 3.6
94a -8.1057 98a -3.2100 3.02
95a -8.0521 98a -3.2100 16.06
96a -7.5828 99a -2.2461 2.17
97a -6.8470 99a -2.2461 9.47

9 singlet∆E (eV): 4.64Osc. strength : 2.45E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7696 98a -3.2100 1.36
96a -7.5828 98a -3.2100 1.56
96a -7.5828 99a -2.2461 82.92
97a -6.8470 100a -1.3704 4.19
97a -6.8470 101a -1.2350 1.03
97a -6.8470 102a -0.5627 4.76

10 singlet∆E (eV): 4.71Osc. strength : 2.50E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7696 98a -3.2100 9.45
93a -8.3587 98a -3.2100 3.29
93a -8.3587 99a -2.2461 1.64
94a -8.1057 98a -3.2100 9.14
94a -8.1057 99a -2.2461 1.16
95a -8.0521 98a -3.2100 1.34
95a -8.0521 99a -2.2461 1.8
96a -7.5828 99a -2.2461 4.09
97a -6.8470 99a -2.2461 5.56
97a -6.8470 100a -1.3704 43.31

11 singlet∆E (eV): 4.77Osc. strength : 4.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 98a -3.2100 1.06
91a -8.7696 98a -3.2100 43.23
93a -8.3587 98a -3.2100 2.96
94a -8.1057 101a -1.2350 1.08
95a -8.0521 98a -3.2100 2.39
95a -8.0521 99a -2.2461 6.07
97a -6.8470 99a -2.2461 1.86
97a -6.8470 100a -1.3704 27.81
97a -6.8470 101a -1.2350 6.38

12 singlet∆E (eV): 4.87Osc. strength : 4.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8905 98a -3.2100 36.8
91a -8.7696 98a -3.2100 1.53
93a -8.3587 99a -2.2461 20.66
93a -8.3587 100a -1.3704 2.66
93a -8.3587 101a -1.2350 1.45
94a -8.1057 99a -2.2461 15.29
95a -8.0521 99a -2.2461 10.72
97a -6.8470 100a -1.3704 3.05
97a -6.8470 101a -1.2350 1.12

13 singlet∆E (eV): 4.91Osc. strength : 4.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 98a -3.2100 13.32
91a -8.7696 98a -3.2100 14.77
94a -8.1057 99a -2.2461 11.98
95a -8.0521 99a -2.2461 5.45
97a -6.8470 100a -1.3704 3.32
97a -6.8470 101a -1.2350 44.55

14 singlet∆E (eV): 5.12Osc. strength : 3.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 98a -3.2100 4.46
89a -9.0838 100a -1.3704 1.11
89a -9.0838 101a -1.2350 1.09
91a -8.7696 98a -3.2100 3.07
93a -8.3587 99a -2.2461 1.24
94a -8.1057 99a -2.2461 40.07
94a -8.1057 100a -1.3704 2.02
95a -8.0521 99a -2.2461 23.91
95a -8.0521 101a -1.2350 2.73
97a -6.8470 100a -1.3704 3.55

15 singlet∆E (eV): 5.19Osc. strength : 6.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 98a -3.2100 21.48
91a -8.7696 98a -3.2100 3.38
93a -8.3587 99a -2.2461 27.16
94a -8.1057 99a -2.2461 8.14
95a -8.0521 99a -2.2461 29.33
97a -6.8470 101a -1.2350 2.49

16 singlet∆E (eV): 5.36Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 98a -3.2100 17.67
89a -9.0838 99a -2.2461 1.17
90a -8.8905 99a -2.2461 35.33
90a -8.8905 100a -1.3704 5.03
90a -8.8905 101a -1.2350 2.41
92a -8.7215 99a -2.2461 3.96
93a -8.3587 98a -3.2100 1.73
93a -8.3587 99a -2.2461 3.09
93a -8.3587 100a -1.3704 1.75
93a -8.3587 101a -1.2350 1.04

17 singlet∆E (eV): 5.41Osc. strength : 1.01E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 98a -3.2100 19.55
89a -9.0838 99a -2.2461 1.88
90a -8.8905 98a -3.2100 1.4
90a -8.8905 99a -2.2461 31.39
90a -8.8905 100a -1.3704 3.97
90a -8.8905 101a -1.2350 1.88
91a -8.7696 99a -2.2461 1.02
93a -8.3587 98a -3.2100 1.83
93a -8.3587 99a -2.2461 3.9
94a -8.1057 99a -2.2461 3.4

18 singlet∆E (eV): 5.51Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -8.7215 98a -3.2100 1.84
92a -8.7215 99a -2.2461 5.3
96a -7.5828 99a -2.2461 3.71
96a -7.5828 100a -1.3704 25.47
96a -7.5828 101a -1.2350 1.36
96a -7.5828 103a -0.1892 8.43
97a -6.8470 102a -0.5627 43.56

19 singlet∆E (eV): 5.52Osc. strength : 3.35E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 98a -3.2100 3.02
90a -8.8905 98a -3.2100 1.26
90a -8.8905 99a -2.2461 2.23
91a -8.7696 99a -2.2461 1.8
92a -8.7215 98a -3.2100 16.62
92a -8.7215 99a -2.2461 52.37
92a -8.7215 100a -1.3704 7.49
92a -8.7215 101a -1.2350 2.68
92a -8.7215 106a 0.8380 1.64
96a -7.5828 100a -1.3704 2.05

20 singlet∆E (eV): 5.55Osc. strength : 4.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9448 98a -3.2100 3.77
87a -9.5962 98a -3.2100 2.67
88a -9.5635 98a -3.2100 38.65
91a -8.7696 99a -2.2461 22.03
91a -8.7696 100a -1.3704 2.69
95a -8.0521 100a -1.3704 8.94
95a -8.0521 101a -1.2350 2.28
96a -7.5828 100a -1.3704 7.23
97a -6.8470 100a -1.3704 1.03

21 singlet∆E (eV): 5.59Osc. strength : 2.09E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -9.5635 98a -3.2100 49.65
91a -8.7696 99a -2.2461 16.86
91a -8.7696 100a -1.3704 4.06
94a -8.1057 104a 0.0579 1.53
95a -8.0521 100a -1.3704 9.96
95a -8.0521 101a -1.2350 2.97
95a -8.0521 104a 0.0579 1.39
96a -7.5828 100a -1.3704 1.53
97a -6.8470 103a -0.1892 1.7

22 singlet∆E (eV): 5.64Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9448 98a -3.2100 7.35
87a -9.5962 98a -3.2100 79.77
96a -7.5828 100a -1.3704 7.34
97a -6.8470 102a -0.5627 1.31

23 singlet∆E (eV): 5.65Osc. strength : 7.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9448 98a -3.2100 2.92
87a -9.5962 98a -3.2100 5.33
91a -8.7696 99a -2.2461 3.79
95a -8.0521 99a -2.2461 1.18
95a -8.0521 100a -1.3704 1.34
96a -7.5828 100a -1.3704 54.21
96a -7.5828 103a -0.1892 5.18
97a -6.8470 102a -0.5627 18.48

24 singlet∆E (eV): 5.74Osc. strength : 2.98E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
85a -10.0251 98a -3.2100 21.4
85a -10.0251 99a -2.2461 1.26
86a -9.9448 98a -3.2100 50.57
86a -9.9448 99a -2.2461 3.8
87a -9.5962 98a -3.2100 7.73
88a -9.5635 98a -3.2100 4.95
95a -8.0521 100a -1.3704 1.2
96a -7.5828 101a -1.2350 1.89

25 singlet∆E (eV): 5.77Osc. strength : 3.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -9.9448 98a -3.2100 1.67
91a -8.7696 99a -2.2461 3.92
94a -8.1057 100a -1.3704 2.49
95a -8.0521 100a -1.3704 4.56
96a -7.5828 101a -1.2350 76.83
97a -6.8470 102a -0.5627 1.7
97a -6.8470 103a -0.1892 1.38

26 singlet∆E (eV): 5.85Osc. strength : 2.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 101a -1.2350 2.05
91a -8.7696 99a -2.2461 15.52
91a -8.7696 101a -1.2350 2.92
91a -8.7696 104a 0.0579 2.93
94a -8.1057 99a -2.2461 1.19
94a -8.1057 100a -1.3704 20.65
94a -8.1057 104a 0.0579 4.88
95a -8.0521 99a -2.2461 1.45
95a -8.0521 100a -1.3704 12.23
95a -8.0521 101a -1.2350 7.62

27 singlet∆E (eV): 5.90Osc. strength : 1.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
90a -8.8905 99a -2.2461 1.18
91a -8.7696 99a -2.2461 6.92
93a -8.3587 99a -2.2461 8.68
93a -8.3587 100a -1.3704 9.29
93a -8.3587 101a -1.2350 3.33
94a -8.1057 100a -1.3704 30.57
94a -8.1057 101a -1.2350 14.88
95a -8.0521 99a -2.2461 3.17
95a -8.0521 100a -1.3704 12.02
97a -6.8470 103a -0.1892 1.93

28 singlet∆E (eV): 5.96Osc. strength : 2.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 99a -2.2461 6.66
91a -8.7696 99a -2.2461 7.15
91a -8.7696 100a -1.3704 2.98
91a -8.7696 101a -1.2350 1.29
91a -8.7696 104a 0.0579 1.95
93a -8.3587 99a -2.2461 2.19
93a -8.3587 100a -1.3704 4.16
94a -8.1057 101a -1.2350 3.62
94a -8.1057 104a 0.0579 4.08
95a -8.0521 100a -1.3704 6.25

29 singlet∆E (eV): 5.98Osc. strength : 2.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -9.0838 98a -3.2100 1.06
89a -9.0838 99a -2.2461 11.8
90a -8.8905 99a -2.2461 2.8
91a -8.7696 99a -2.2461 2.56
91a -8.7696 100a -1.3704 2.75
93a -8.3587 100a -1.3704 5.53
93a -8.3587 101a -1.2350 1.5
94a -8.1057 99a -2.2461 2.07
94a -8.1057 100a -1.3704 11.24
94a -8.1057 101a -1.2350 3.81

30 singlet∆E (eV): 6.06Osc. strength : 7.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3267 98a -3.2100 6.17
84a -10.2532 98a -3.2100 2.93
85a -10.0251 98a -3.2100 1.3
89a -9.0838 98a -3.2100 2.06
89a -9.0838 99a -2.2461 27.79
90a -8.8905 99a -2.2461 2.67
91a -8.7696 101a -1.2350 1.08
93a -8.3587 99a -2.2461 2.41
93a -8.3587 100a -1.3704 7.71
93a -8.3587 101a -1.2350 1.74

31 singlet∆E (eV): 6.11Osc. strength : 4.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3267 98a -3.2100 58.31
83a -10.3267 99a -2.2461 4.41
84a -10.2532 98a -3.2100 18.02
85a -10.0251 98a -3.2100 1.69
86a -9.9448 98a -3.2100 2.17
93a -8.3587 100a -1.3704 4.35
95a -8.0521 100a -1.3704 1.34

32 singlet∆E (eV): 6.14Osc. strength : 5.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3267 98a -3.2100 2.38
84a -10.2532 98a -3.2100 3.47
85a -10.0251 98a -3.2100 16.13
86a -9.9448 98a -3.2100 5.65
89a -9.0838 99a -2.2461 10.28
91a -8.7696 104a 0.0579 1.23
93a -8.3587 99a -2.2461 1.38
93a -8.3587 100a -1.3704 12.58
93a -8.3587 101a -1.2350 4.24
94a -8.1057 101a -1.2350 4.24

33 singlet∆E (eV): 6.16Osc. strength : 3.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.2532 98a -3.2100 2.85
85a -10.0251 98a -3.2100 16.32
86a -9.9448 98a -3.2100 5.14
91a -8.7696 100a -1.3704 1.12
93a -8.3587 100a -1.3704 2.93
95a -8.0521 101a -1.2350 2.54
97a -6.8470 104a 0.0579 61.65

34 singlet∆E (eV): 6.21Osc. strength : 6.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3267 98a -3.2100 7.56
84a -10.2532 98a -3.2100 2.92
85a -10.0251 98a -3.2100 32.49
86a -9.9448 98a -3.2100 10.4
89a -9.0838 99a -2.2461 13.59
91a -8.7696 104a 0.0579 1.32
93a -8.3587 100a -1.3704 4.46
93a -8.3587 101a -1.2350 1.22
94a -8.1057 101a -1.2350 1.03
94a -8.1057 104a 0.0579 1.36

35 singlet∆E (eV): 6.24Osc. strength : 6.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3267 98a -3.2100 2.8
84a -10.2532 98a -3.2100 3.7
89a -9.0838 99a -2.2461 2.72
91a -8.7696 100a -1.3704 7.42
91a -8.7696 101a -1.2350 3.73
91a -8.7696 104a 0.0579 7.65
92a -8.7215 101a -1.2350 1.08
93a -8.3587 100a -1.3704 1.12
94a -8.1057 100a -1.3704 8.35
94a -8.1057 101a -1.2350 18.44

36 singlet∆E (eV): 6.34Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9151 98a -3.2100 1.65
83a -10.3267 98a -3.2100 1.29
84a -10.2532 98a -3.2100 4.32
85a -10.0251 98a -3.2100 1.4
89a -9.0838 99a -2.2461 1.91
89a -9.0838 100a -1.3704 1.57
89a -9.0838 101a -1.2350 1.17
91a -8.7696 99a -2.2461 3.82
92a -8.7215 101a -1.2350 3.21
93a -8.3587 100a -1.3704 3.91

37 singlet∆E (eV): 6.38Osc. strength : 2.18E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -8.7696 100a -1.3704 1.16
91a -8.7696 101a -1.2350 1.19
92a -8.7215 100a -1.3704 44
92a -8.7215 101a -1.2350 43.34
94a -8.1057 101a -1.2350 2.56
95a -8.0521 100a -1.3704 1.01

38 singlet∆E (eV): 6.39Osc. strength : 2.48E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8424 98a -3.2100 1.57
83a -10.3267 98a -3.2100 2.85
84a -10.2532 98a -3.2100 9.38
89a -9.0838 102a -0.5627 1.58
93a -8.3587 100a -1.3704 4.19
93a -8.3587 101a -1.2350 2.36
93a -8.3587 102a -0.5627 2.79
94a -8.1057 101a -1.2350 1.15
94a -8.1057 102a -0.5627 9.51
95a -8.0521 101a -1.2350 1.09

39 singlet∆E (eV): 6.44Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9151 98a -3.2100 2.67
82a -10.8424 98a -3.2100 3.59
83a -10.3267 98a -3.2100 3.04
84a -10.2532 98a -3.2100 15.18
89a -9.0838 99a -2.2461 1.79
91a -8.7696 101a -1.2350 1.78
93a -8.3587 100a -1.3704 17.81
93a -8.3587 101a -1.2350 21.31
93a -8.3587 102a -0.5627 1.13
94a -8.1057 102a -0.5627 4.29

40 singlet∆E (eV): 6.48Osc. strength : 8.34E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9151 98a -3.2100 1.97
82a -10.8424 98a -3.2100 11.7
83a -10.3267 98a -3.2100 3.04
84a -10.2532 98a -3.2100 12.67
89a -9.0838 99a -2.2461 2.61
89a -9.0838 100a -1.3704 2.69
90a -8.8905 100a -1.3704 1.05
90a -8.8905 101a -1.2350 2.83
91a -8.7696 100a -1.3704 1.46
92a -8.7215 99a -2.2461 1.17

41 singlet∆E (eV): 6.53Osc. strength : 8.36E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9151 98a -3.2100 1.54
82a -10.8424 98a -3.2100 1.21
89a -9.0838 100a -1.3704 1.7
90a -8.8905 99a -2.2461 13.92
90a -8.8905 100a -1.3704 31.98
90a -8.8905 101a -1.2350 10.06
91a -8.7696 100a -1.3704 1.62
92a -8.7215 99a -2.2461 1.77
92a -8.7215 100a -1.3704 9.47
92a -8.7215 101a -1.2350 10.89

42 singlet∆E (eV): 6.53Osc. strength : 1.15E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9151 98a -3.2100 15.19
81a -10.9151 99a -2.2461 1.35
82a -10.8424 98a -3.2100 6.75
87a -9.5962 99a -2.2461 5.54
89a -9.0838 99a -2.2461 1.88
90a -8.8905 100a -1.3704 9.3
90a -8.8905 101a -1.2350 1.03
91a -8.7696 100a -1.3704 1.38
91a -8.7696 101a -1.2350 1.32
92a -8.7215 99a -2.2461 9.52

43 singlet∆E (eV): 6.56Osc. strength : 3.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9151 98a -3.2100 2.45
82a -10.8424 98a -3.2100 28.37
82a -10.8424 99a -2.2461 1.18
84a -10.2532 98a -3.2100 3.33
87a -9.5962 99a -2.2461 35.05
87a -9.5962 100a -1.3704 2.35
88a -9.5635 99a -2.2461 6.16
90a -8.8905 100a -1.3704 2.56
91a -8.7696 100a -1.3704 4.5
92a -8.7215 101a -1.2350 1.34

44 singlet∆E (eV): 6.58Osc. strength : 3.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1037 98a -3.2100 1.47
81a -10.9151 98a -3.2100 10.33
82a -10.8424 98a -3.2100 28.89
82a -10.8424 99a -2.2461 1.9
84a -10.2532 98a -3.2100 3.82
86a -9.9448 99a -2.2461 1.18
87a -9.5962 99a -2.2461 32.46
87a -9.5962 100a -1.3704 1.35
88a -9.5635 99a -2.2461 2.97
91a -8.7696 100a -1.3704 4.53

45 singlet∆E (eV): 6.61Osc. strength : 1.46E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1037 98a -3.2100 1.02
81a -10.9151 98a -3.2100 49.76
82a -10.8424 98a -3.2100 5.34
87a -9.5962 99a -2.2461 6.25
90a -8.8905 100a -1.3704 1.41
90a -8.8905 101a -1.2350 1.48
92a -8.7215 99a -2.2461 4.89
92a -8.7215 100a -1.3704 10.81
92a -8.7215 101a -1.2350 9.53

46 singlet∆E (eV): 6.65Osc. strength : 5.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8424 98a -3.2100 2.08
88a -9.5635 99a -2.2461 2.62
89a -9.0838 100a -1.3704 5.47
89a -9.0838 101a -1.2350 4.76
90a -8.8905 100a -1.3704 4.31
91a -8.7696 100a -1.3704 41.14
91a -8.7696 101a -1.2350 21.27
95a -8.0521 101a -1.2350 6.17
97a -6.8470 106a 0.8380 1.21

47 singlet∆E (eV): 6.73Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1037 98a -3.2100 1.05
86a -9.9448 99a -2.2461 1.05
87a -9.5962 99a -2.2461 6.39
88a -9.5635 99a -2.2461 57.28
91a -8.7696 100a -1.3704 3.44
96a -7.5828 102a -0.5627 3.27
97a -6.8470 105a 0.6642 7.74
97a -6.8470 106a 0.8380 3.9
97a -6.8470 108a 1.3705 1.87
97a -6.8470 111a 1.6877 1.83

48 singlet∆E (eV): 6.77Osc. strength : 5.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.2532 99a -2.2461 1.71
86a -9.9448 99a -2.2461 2.1
87a -9.5962 99a -2.2461 1.58
88a -9.5635 99a -2.2461 8.5
90a -8.8905 100a -1.3704 1.04
91a -8.7696 101a -1.2350 1.31
94a -8.1057 103a -0.1892 1.58
95a -8.0521 103a -0.1892 1.26
96a -7.5828 102a -0.5627 3.62
96a -7.5828 103a -0.1892 1.26

49 singlet∆E (eV): 6.83Osc. strength : 1.11E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1037 98a -3.2100 1.42
84a -10.2532 98a -3.2100 1.04
84a -10.2532 99a -2.2461 5.77
86a -9.9448 99a -2.2461 5.21
90a -8.8905 100a -1.3704 3.58
90a -8.8905 101a -1.2350 1.27
91a -8.7696 101a -1.2350 9.06
94a -8.1057 100a -1.3704 1.24
94a -8.1057 102a -0.5627 1.98
94a -8.1057 103a -0.1892 8.49

50 singlet∆E (eV): 6.87Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9151 98a -3.2100 1.65
84a -10.2532 99a -2.2461 2.31
85a -10.0251 98a -3.2100 2.36
85a -10.0251 99a -2.2461 24.09
86a -9.9448 98a -3.2100 4.2
86a -9.9448 99a -2.2461 50.45
91a -8.7696 101a -1.2350 1.04
97a -6.8470 106a 0.8380 1.78

51 singlet∆E (eV): 6.90Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -8.3587 102a -0.5627 2.15
94a -8.1057 102a -0.5627 28.83
95a -8.0521 102a -0.5627 56.9
95a -8.0521 103a -0.1892 2.36
97a -6.8470 106a 0.8380 1.43

52 singlet∆E (eV): 6.91Osc. strength : 4.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -10.2532 99a -2.2461 1.7
88a -9.5635 99a -2.2461 3.62
89a -9.0838 100a -1.3704 3.54
90a -8.8905 101a -1.2350 1.27
93a -8.3587 102a -0.5627 3.05
95a -8.0521 102a -0.5627 2.68
96a -7.5828 103a -0.1892 1.05
97a -6.8470 105a 0.6642 2.08
97a -6.8470 106a 0.8380 68.01

53 singlet∆E (eV): 6.92Osc. strength : 1.53E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2211 98a -3.2100 2.85
80a -11.1037 98a -3.2100 1.24
84a -10.2532 99a -2.2461 1.21
86a -9.9448 99a -2.2461 2.37
89a -9.0838 100a -1.3704 9.65
90a -8.8905 100a -1.3704 10.26
90a -8.8905 101a -1.2350 14.55
90a -8.8905 102a -0.5627 1.85
93a -8.3587 102a -0.5627 16.62
93a -8.3587 103a -0.1892 3.63

54 singlet∆E (eV): 6.93Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2211 98a -3.2100 1.55
84a -10.2532 99a -2.2461 2.21
85a -10.0251 99a -2.2461 2.04
89a -9.0838 100a -1.3704 9.15
90a -8.8905 100a -1.3704 4.14
90a -8.8905 101a -1.2350 9.31
90a -8.8905 102a -0.5627 3.33
93a -8.3587 102a -0.5627 29.49
93a -8.3587 103a -0.1892 3.32
94a -8.1057 102a -0.5627 15.4

55 singlet∆E (eV): 6.98Osc. strength : 7.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2211 98a -3.2100 1.22
80a -11.1037 98a -3.2100 5.24
84a -10.2532 98a -3.2100 1.41
85a -10.0251 99a -2.2461 2.04
89a -9.0838 100a -1.3704 8.36
89a -9.0838 101a -1.2350 8.78
90a -8.8905 100a -1.3704 4.92
90a -8.8905 101a -1.2350 24.86
91a -8.7696 100a -1.3704 1.68
91a -8.7696 101a -1.2350 1.67

56 singlet∆E (eV): 6.98Osc. strength : 4.67E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2211 98a -3.2100 2.18
91a -8.7696 101a -1.2350 1.43
96a -7.5828 104a 0.0579 86.13

57 singlet∆E (eV): 6.99Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.8738 98a -3.2100 2.93
77a -11.6360 98a -3.2100 1.86
78a -11.4364 98a -3.2100 11.56
79a -11.2211 98a -3.2100 34.43
81a -10.9151 99a -2.2461 3.34
82a -10.8424 99a -2.2461 1.02
84a -10.2532 99a -2.2461 2.36
86a -9.9448 99a -2.2461 1.34
89a -9.0838 100a -1.3704 12.46
90a -8.8905 101a -1.2350 3.79

58 singlet∆E (eV): 7.04Osc. strength : 1.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4364 98a -3.2100 6.3
79a -11.2211 98a -3.2100 5.31
84a -10.2532 99a -2.2461 1.18
85a -10.0251 99a -2.2461 5.16
89a -9.0838 100a -1.3704 14.06
90a -8.8905 100a -1.3704 5.12
90a -8.8905 103a -0.1892 1.75
91a -8.7696 101a -1.2350 14.31
91a -8.7696 104a 0.0579 1.07
93a -8.3587 103a -0.1892 13.2

59 singlet∆E (eV): 7.04Osc. strength : 2.76E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3267 99a -2.2461 1.54
84a -10.2532 99a -2.2461 19.43
85a -10.0251 99a -2.2461 11.7
86a -9.9448 99a -2.2461 11.05
88a -9.5635 99a -2.2461 3.91
88a -9.5635 100a -1.3704 1.67
89a -9.0838 100a -1.3704 8.32
89a -9.0838 101a -1.2350 3.58
90a -8.8905 101a -1.2350 5.54
91a -8.7696 101a -1.2350 4.53

60 singlet∆E (eV): 7.10Osc. strength : 3.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4364 98a -3.2100 1.64
79a -11.2211 98a -3.2100 3.65
80a -11.1037 98a -3.2100 7.73
84a -10.2532 99a -2.2461 15.62
85a -10.0251 99a -2.2461 2.82
89a -9.0838 100a -1.3704 2.62
89a -9.0838 101a -1.2350 10.92
90a -8.8905 101a -1.2350 7.96
91a -8.7696 101a -1.2350 5.25
93a -8.3587 103a -0.1892 12.61

61 singlet∆E (eV): 7.13Osc. strength : 2.73E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1037 98a -3.2100 2.92
85a -10.0251 99a -2.2461 1.93
89a -9.0838 101a -1.2350 39.79
91a -8.7696 100a -1.3704 1.73
91a -8.7696 104a 0.0579 6.93
93a -8.3587 102a -0.5627 2.07
93a -8.3587 103a -0.1892 9.66
94a -8.1057 100a -1.3704 1.69
94a -8.1057 104a 0.0579 2.66
95a -8.0521 103a -0.1892 1.46

62 singlet∆E (eV): 7.19Osc. strength : 5.13E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4364 98a -3.2100 1.52
80a -11.1037 98a -3.2100 3
84a -10.2532 99a -2.2461 9.95
85a -10.0251 99a -2.2461 20.25
86a -9.9448 99a -2.2461 7.06
87a -9.5962 99a -2.2461 1.75
87a -9.5962 100a -1.3704 1.08
89a -9.0838 100a -1.3704 1.42
89a -9.0838 101a -1.2350 6.53
90a -8.8905 101a -1.2350 1.07

63 singlet∆E (eV): 7.21Osc. strength : 3.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1037 98a -3.2100 1.29
84a -10.2532 99a -2.2461 5.08
85a -10.0251 99a -2.2461 10.97
86a -9.9448 99a -2.2461 3.79
91a -8.7696 101a -1.2350 2.05
91a -8.7696 104a 0.0579 3.58
94a -8.1057 104a 0.0579 4.34
96a -7.5828 105a 0.6642 1.52
97a -6.8470 107a 0.9312 46.91
97a -6.8470 108a 1.3705 6.36

64 singlet∆E (eV): 7.23Osc. strength : 2.23E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4364 98a -3.2100 17.38
79a -11.2211 98a -3.2100 3.61
80a -11.1037 98a -3.2100 13.53
83a -10.3267 98a -3.2100 2.07
83a -10.3267 99a -2.2461 17.9
84a -10.2532 99a -2.2461 4.38
87a -9.5962 100a -1.3704 1.94
91a -8.7696 101a -1.2350 1.07
93a -8.3587 102a -0.5627 3.11
94a -8.1057 102a -0.5627 1.73

65 singlet∆E (eV): 7.25Osc. strength : 2.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4364 98a -3.2100 2.21
79a -11.2211 98a -3.2100 4.21
80a -11.1037 98a -3.2100 21.22
83a -10.3267 99a -2.2461 17.12
87a -9.5962 99a -2.2461 1.29
87a -9.5962 100a -1.3704 12.02
87a -9.5962 101a -1.2350 5.95
88a -9.5635 100a -1.3704 4.79
91a -8.7696 104a 0.0579 2.62
93a -8.3587 102a -0.5627 3.38

66 singlet∆E (eV): 7.27Osc. strength : 3.45E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4364 98a -3.2100 6.54
79a -11.2211 98a -3.2100 2.71
80a -11.1037 98a -3.2100 1.1
83a -10.3267 99a -2.2461 7.53
85a -10.0251 99a -2.2461 2.68
87a -9.5962 100a -1.3704 31.57
87a -9.5962 101a -1.2350 12.61
88a -9.5635 100a -1.3704 2.55
88a -9.5635 101a -1.2350 2.08
94a -8.1057 103a -0.1892 10.76

67 singlet∆E (eV): 7.29Osc. strength : 2.04E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
80a -11.1037 98a -3.2100 1.96
85a -10.0251 99a -2.2461 2.06
87a -9.5962 100a -1.3704 10.08
87a -9.5962 101a -1.2350 4.02
91a -8.7696 104a 0.0579 4.04
92a -8.7215 104a 0.0579 1.36
94a -8.1057 103a -0.1892 32.48
94a -8.1057 104a 0.0579 2.94
95a -8.0521 103a -0.1892 31.6

68 singlet∆E (eV): 7.30Osc. strength : 1.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4364 98a -3.2100 1.89
89a -9.0838 102a -0.5627 1.22
90a -8.8905 102a -0.5627 1.91
91a -8.7696 102a -0.5627 2.25
93a -8.3587 102a -0.5627 8.43
93a -8.3587 104a 0.0579 1.26
94a -8.1057 102a -0.5627 4.45
94a -8.1057 104a 0.0579 12.31
95a -8.0521 102a -0.5627 4.04
95a -8.0521 104a 0.0579 11.5

69 singlet∆E (eV): 7.31Osc. strength : 4.14E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4364 98a -3.2100 14.71
79a -11.2211 98a -3.2100 9.66
83a -10.3267 98a -3.2100 1.34
83a -10.3267 99a -2.2461 25.93
89a -9.0838 104a 0.0579 1.52
91a -8.7696 104a 0.0579 2.56
94a -8.1057 104a 0.0579 1.76
95a -8.0521 104a 0.0579 9.03
96a -7.5828 105a 0.6642 1.49
97a -6.8470 105a 0.6642 1.33

70 singlet∆E (eV): 7.31Osc. strength : 1.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
78a -11.4364 98a -3.2100 10.98
79a -11.2211 98a -3.2100 6.42
83a -10.3267 99a -2.2461 9.52
84a -10.2532 99a -2.2461 1.97
89a -9.0838 100a -1.3704 1.03
89a -9.0838 104a 0.0579 2.09
91a -8.7696 101a -1.2350 1.53
93a -8.3587 104a 0.0579 1.76
94a -8.1057 104a 0.0579 13.64
95a -8.0521 104a 0.0579 23.44

71 singlet∆E (eV): 7.33Osc. strength : 1.33E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
79a -11.2211 98a -3.2100 2.78
80a -11.1037 98a -3.2100 16.92
86a -9.9448 102a -0.5627 1.04
89a -9.0838 101a -1.2350 1.65
89a -9.0838 102a -0.5627 2.18
90a -8.8905 102a -0.5627 3.09
91a -8.7696 102a -0.5627 3.76
93a -8.3587 102a -0.5627 5.83
94a -8.1057 102a -0.5627 4.64
95a -8.0521 102a -0.5627 4.12

72 singlet∆E (eV): 7.37Osc. strength : 6.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6360 98a -3.2100 9.72
80a -11.1037 98a -3.2100 1.63
91a -8.7696 104a 0.0579 6.47
92a -8.7215 104a 0.0579 1.4
93a -8.3587 103a -0.1892 4.45
94a -8.1057 103a -0.1892 3.91
94a -8.1057 104a 0.0579 2.78
96a -7.5828 105a 0.6642 35.39
96a -7.5828 106a 0.8380 1.31
96a -7.5828 107a 0.9312 3.31

73 singlet∆E (eV): 7.39Osc. strength : 4.72E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.1626 98a -3.2100 1.52
75a -11.9142 98a -3.2100 1.33
76a -11.8738 98a -3.2100 2.15
77a -11.6360 98a -3.2100 35.53
78a -11.4364 98a -3.2100 2.33
79a -11.2211 98a -3.2100 2.07
81a -10.9151 99a -2.2461 3.6
91a -8.7696 104a 0.0579 4.32
96a -7.5828 105a 0.6642 22.61
96a -7.5828 106a 0.8380 1.27

74 singlet∆E (eV): 7.41Osc. strength : 1.77E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9142 98a -3.2100 1.24
76a -11.8738 98a -3.2100 3.11
77a -11.6360 98a -3.2100 14.2
79a -11.2211 98a -3.2100 2.95
81a -10.9151 99a -2.2461 2.43
88a -9.5635 100a -1.3704 1.67
89a -9.0838 100a -1.3704 1.02
89a -9.0838 101a -1.2350 2.43
89a -9.0838 104a 0.0579 1.58
91a -8.7696 100a -1.3704 2.13

75 singlet∆E (eV): 7.44Osc. strength : 7.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6360 98a -3.2100 1.87
78a -11.4364 98a -3.2100 1.04
91a -8.7696 102a -0.5627 1.39
96a -7.5828 105a 0.6642 5.95
97a -6.8470 106a 0.8380 1.81
97a -6.8470 107a 0.9312 3.61
97a -6.8470 108a 1.3705 4.21
97a -6.8470 109a 1.4998 49.19
97a -6.8470 110a 1.5777 14.36
97a -6.8470 111a 1.6877 1.15

76 singlet∆E (eV): 7.51Osc. strength : 1.47E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3267 99a -2.2461 1.91
84a -10.2532 98a -3.2100 1.12
84a -10.2532 99a -2.2461 2.99
84a -10.2532 100a -1.3704 1.06
87a -9.5962 100a -1.3704 4.35
87a -9.5962 101a -1.2350 1.11
88a -9.5635 100a -1.3704 11.17
88a -9.5635 101a -1.2350 1.64
89a -9.0838 100a -1.3704 1.09
90a -8.8905 103a -0.1892 1.03

77 singlet∆E (eV): 7.54Osc. strength : 1.62E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
70a -12.4950 98a -3.2100 1.02
75a -11.9142 98a -3.2100 2.34
75a -11.9142 99a -2.2461 1.26
76a -11.8738 98a -3.2100 37.73
77a -11.6360 98a -3.2100 5.86
78a -11.4364 99a -2.2461 1.98
79a -11.2211 98a -3.2100 2.79
82a -10.8424 99a -2.2461 6.82
82a -10.8424 100a -1.3704 2.18
90a -8.8905 102a -0.5627 4.19

78 singlet∆E (eV): 7.56Osc. strength : 7.48E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.8738 98a -3.2100 1.73
82a -10.8424 99a -2.2461 2.82
83a -10.3267 102a -0.5627 3.75
90a -8.8905 102a -0.5627 34.27
91a -8.7696 102a -0.5627 25.07
92a -8.7215 102a -0.5627 15.07
92a -8.7215 104a 0.0579 3.67
93a -8.3587 102a -0.5627 4.31

79 singlet∆E (eV): 7.59Osc. strength : 1.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0158 98a -3.2100 1.88
76a -11.8738 98a -3.2100 8.66
77a -11.6360 99a -2.2461 1.53
78a -11.4364 98a -3.2100 2.41
78a -11.4364 99a -2.2461 1.45
81a -10.9151 100a -1.3704 3.46
82a -10.8424 98a -3.2100 3.42
82a -10.8424 99a -2.2461 43.25
82a -10.8424 100a -1.3704 1.91
87a -9.5962 100a -1.3704 1.26

80 singlet∆E (eV): 7.60Osc. strength : 4.49E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
76a -11.8738 98a -3.2100 2.71
77a -11.6360 98a -3.2100 2.83
81a -10.9151 99a -2.2461 1.71
82a -10.8424 99a -2.2461 5.87
85a -10.0251 100a -1.3704 1.06
87a -9.5962 100a -1.3704 6.7
87a -9.5962 101a -1.2350 24.85
88a -9.5635 100a -1.3704 9.68
88a -9.5635 101a -1.2350 7.3
90a -8.8905 102a -0.5627 2.8

81 singlet∆E (eV): 7.61Osc. strength : 1.48E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
77a -11.6360 98a -3.2100 1.2
81a -10.9151 99a -2.2461 2.83
85a -10.0251 102a -0.5627 2.12
86a -9.9448 102a -0.5627 4.27
87a -9.5962 101a -1.2350 1.31
88a -9.5635 100a -1.3704 2.87
89a -9.0838 102a -0.5627 4.58
90a -8.8905 102a -0.5627 18.15
91a -8.7696 102a -0.5627 30.58
92a -8.7215 102a -0.5627 5.77

82 singlet∆E (eV): 7.62Osc. strength : 1.39E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9605 98a -3.2100 1.17
76a -11.8738 98a -3.2100 2.26
82a -10.8424 99a -2.2461 1.62
84a -10.2532 99a -2.2461 1.08
85a -10.0251 100a -1.3704 1.35
87a -9.5962 100a -1.3704 10.65
87a -9.5962 101a -1.2350 1.46
88a -9.5635 100a -1.3704 42.01
88a -9.5635 101a -1.2350 6.88
94a -8.1057 103a -0.1892 2.19

83 singlet∆E (eV): 7.63Osc. strength : 2.32E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
81a -10.9151 99a -2.2461 2.36
87a -9.5962 101a -1.2350 3.23
88a -9.5635 100a -1.3704 4.25
92a -8.7215 104a 0.0579 2.88
96a -7.5828 105a 0.6642 1.41
97a -6.8470 109a 1.4998 17.79
97a -6.8470 110a 1.5777 51.38
97a -6.8470 113a 1.9777 1.85

84 singlet∆E (eV): 7.64Osc. strength : 1.32E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9142 98a -3.2100 3.82
76a -11.8738 98a -3.2100 1.41
77a -11.6360 98a -3.2100 4.82
77a -11.6360 100a -1.3704 1.09
78a -11.4364 98a -3.2100 1.89
81a -10.9151 99a -2.2461 41.57
82a -10.8424 99a -2.2461 1.72
82a -10.8424 100a -1.3704 1.69
87a -9.5962 100a -1.3704 1.38
87a -9.5962 101a -1.2350 13.73

85 singlet∆E (eV): 7.65Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9142 98a -3.2100 4.23
76a -11.8738 98a -3.2100 2.33
77a -11.6360 99a -2.2461 1.05
78a -11.4364 98a -3.2100 2.07
81a -10.9151 99a -2.2461 10.44
82a -10.8424 99a -2.2461 8.27
86a -9.9448 100a -1.3704 2.27
87a -9.5962 100a -1.3704 3.21
87a -9.5962 101a -1.2350 12.65
88a -9.5635 101a -1.2350 1.17

86 singlet∆E (eV): 7.67Osc. strength : 1.17E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
75a -11.9142 98a -3.2100 1.06
81a -10.9151 99a -2.2461 1.64
90a -8.8905 102a -0.5627 3.58
91a -8.7696 102a -0.5627 15
92a -8.7215 102a -0.5627 60.87
96a -7.5828 103a -0.1892 1.06
97a -6.8470 111a 1.6877 3.63

87 singlet∆E (eV): 7.70Osc. strength : 9.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
82a -10.8424 99a -2.2461 1.35
84a -10.2532 99a -2.2461 3.61
84a -10.2532 100a -1.3704 1.1
87a -9.5962 101a -1.2350 3.03
88a -9.5635 101a -1.2350 31.63
90a -8.8905 103a -0.1892 2.96
91a -8.7696 102a -0.5627 1.6
91a -8.7696 103a -0.1892 1.27
92a -8.7215 102a -0.5627 3.11
93a -8.3587 103a -0.1892 1.46

88 singlet∆E (eV): 7.73Osc. strength : 6.36E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0158 98a -3.2100 1.99
74a -11.9605 98a -3.2100 2.77
75a -11.9142 98a -3.2100 51.05
76a -11.8738 98a -3.2100 2.31
76a -11.8738 99a -2.2461 1.08
77a -11.6360 98a -3.2100 3.28
77a -11.6360 99a -2.2461 1.01
78a -11.4364 99a -2.2461 1.47
81a -10.9151 99a -2.2461 1.59
87a -9.5962 101a -1.2350 1.49

89 singlet∆E (eV): 7.73Osc. strength : 7.71E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9605 98a -3.2100 2.51
85a -10.0251 100a -1.3704 5.83
85a -10.0251 101a -1.2350 5.16
86a -9.9448 100a -1.3704 8.73
86a -9.9448 101a -1.2350 4.7
87a -9.5962 100a -1.3704 1.65
87a -9.5962 101a -1.2350 2.26
88a -9.5635 101a -1.2350 6.61
90a -8.8905 103a -0.1892 1.63
91a -8.7696 102a -0.5627 1.01

90 singlet∆E (eV): 7.75Osc. strength : 1.98E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0158 98a -3.2100 1.13
75a -11.9142 98a -3.2100 1.49
85a -10.0251 100a -1.3704 15.05
85a -10.0251 101a -1.2350 13.47
86a -9.9448 100a -1.3704 15.09
86a -9.9448 101a -1.2350 8.84
87a -9.5962 100a -1.3704 1.31
87a -9.5962 101a -1.2350 1.82
87a -9.5962 104a 0.0579 1.17
94a -8.1057 105a 0.6642 8.04

91 singlet∆E (eV): 7.76Osc. strength : 1.17E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.1626 98a -3.2100 1.25
73a -12.0158 98a -3.2100 9.02
74a -11.9605 98a -3.2100 13.46
75a -11.9142 98a -3.2100 3.78
78a -11.4364 99a -2.2461 1.53
81a -10.9151 99a -2.2461 2.28
85a -10.0251 100a -1.3704 2.66
85a -10.0251 101a -1.2350 1.38
86a -9.9448 100a -1.3704 3.51
86a -9.9448 101a -1.2350 1.42

92 singlet∆E (eV): 7.78Osc. strength : 2.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.1626 98a -3.2100 2.17
74a -11.9605 98a -3.2100 4.69
75a -11.9142 98a -3.2100 1.01
77a -11.6360 98a -3.2100 1.13
83a -10.3267 99a -2.2461 1.01
89a -9.0838 103a -0.1892 1.9
90a -8.8905 103a -0.1892 54.22
90a -8.8905 111a 1.6877 1.32
91a -8.7696 103a -0.1892 3.22
92a -8.7215 103a -0.1892 3.92

93 singlet∆E (eV): 7.80Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.1626 98a -3.2100 1.12
74a -11.9605 98a -3.2100 4.38
90a -8.8905 103a -0.1892 6.27
94a -8.1057 105a 0.6642 2.28
95a -8.0521 108a 1.3705 1.04
97a -6.8470 108a 1.3705 2.82
97a -6.8470 110a 1.5777 1.33
97a -6.8470 111a 1.6877 5.91
97a -6.8470 112a 1.8445 59.83
97a -6.8470 114a 2.1893 2.88

94 singlet∆E (eV): 7.82Osc. strength : 8.63E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.1626 98a -3.2100 24.45
73a -12.0158 98a -3.2100 8.4
74a -11.9605 98a -3.2100 16.55
75a -11.9142 98a -3.2100 5.27
76a -11.8738 98a -3.2100 1.51
76a -11.8738 99a -2.2461 1.74
78a -11.4364 98a -3.2100 1.54
82a -10.8424 99a -2.2461 1.12
83a -10.3267 102a -0.5627 1.2
85a -10.0251 102a -0.5627 1.63

95 singlet∆E (eV): 7.85Osc. strength : 2.95E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -10.3267 102a -0.5627 1.52
85a -10.0251 100a -1.3704 1.5
85a -10.0251 101a -1.2350 1.41
85a -10.0251 102a -0.5627 10.54
86a -9.9448 102a -0.5627 30.56
88a -9.5635 102a -0.5627 1.53
89a -9.0838 102a -0.5627 1.72
90a -8.8905 102a -0.5627 2.12
91a -8.7696 102a -0.5627 3.08
96a -7.5828 105a 0.6642 1.34

96 singlet∆E (eV): 7.86Osc. strength : 1.30E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.1626 98a -3.2100 2.25
74a -11.9605 98a -3.2100 11.33
85a -10.0251 102a -0.5627 5.46
86a -9.9448 100a -1.3704 1.19
86a -9.9448 102a -0.5627 15.11
88a -9.5635 101a -1.2350 1.89
90a -8.8905 102a -0.5627 1.65
91a -8.7696 102a -0.5627 1.08
93a -8.3587 104a 0.0579 4.29
96a -7.5828 105a 0.6642 1.4

97 singlet∆E (eV): 7.88Osc. strength : 3.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.1626 98a -3.2100 2.17
73a -12.0158 98a -3.2100 5.23
75a -11.9142 98a -3.2100 1.44
89a -9.0838 102a -0.5627 12.86
91a -8.7696 103a -0.1892 2.2
93a -8.3587 104a 0.0579 55.88
94a -8.1057 104a 0.0579 1.67
95a -8.0521 104a 0.0579 1.33
96a -7.5828 106a 0.8380 6.41

98 singlet∆E (eV): 7.88Osc. strength : 1.12E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
73a -12.0158 98a -3.2100 1.13
75a -11.9142 98a -3.2100 1.43
89a -9.0838 102a -0.5627 42.44
90a -8.8905 102a -0.5627 1.42
91a -8.7696 103a -0.1892 4.75
93a -8.3587 104a 0.0579 26.78
96a -7.5828 103a -0.1892 3.15
96a -7.5828 109a 1.4998 1.76

99 singlet∆E (eV): 7.90Osc. strength : 3.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
72a -12.1626 98a -3.2100 8.35
73a -12.0158 98a -3.2100 11.04
74a -11.9605 98a -3.2100 18.19
75a -11.9142 98a -3.2100 1.41
80a -11.1037 99a -2.2461 1.02
84a -10.2532 100a -1.3704 6.78
85a -10.0251 100a -1.3704 4.52
85a -10.0251 101a -1.2350 1.34
86a -9.9448 100a -1.3704 1.12
86a -9.9448 102a -0.5627 1.73

100 singlet∆E (eV): 7.92Osc. strength : 2.42E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
74a -11.9605 98a -3.2100 2.69
76a -11.8738 98a -3.2100 1.21
77a -11.6360 99a -2.2461 1.56
81a -10.9151 100a -1.3704 3.33
84a -10.2532 100a -1.3704 1.18
85a -10.0251 100a -1.3704 17.23
85a -10.0251 101a -1.2350 3.05
86a -9.9448 100a -1.3704 41.21
86a -9.9448 101a -1.2350 2.56
91a -8.7696 103a -0.1892 6.67

Final results

Total Energy -1334.29275016 Eh
Final Single Point Energy -1334.17444779
Nuclear Repulsion 2469.93718486 Eh

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