Title: /Chapter_3/TD-DFT Fe(phen)3_LS_PBE0
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/207
Program: Orca 3.0.1 - RELEASE
Author: Saureu, Sergi
Formula: C 36 H 24 Fe 1 N 6
Calculation type: Single point
Method: TDDFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO

Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
Fe1 N3 2.007574
Fe1 N2 2.007569
Fe1 N6 2.005673
Fe1 N5 2.005671
Fe1 N7 2.005125
Fe1 N4 2.005108
N2 C11 1.353377
N2 C31 1.323552
N3 C8 1.353377
N3 C18 1.323554
N4 C12 1.353600
N4 C26 1.323847
N5 C9 1.354132
N5 C14 1.324109
N6 C10 1.354136
N6 C30 1.324103
N7 C13 1.353598
N7 C22 1.323846
C8 C9 1.422174
C8 C21 1.404480
C9 C17 1.404307
C10 C11 1.422171
C10 C34 1.404306
C11 C37 1.404478
C12 C13 1.421951
C12 C29 1.404033
C13 C25 1.404039
C14 C15 1.398820
C14 H67 1.082767
C15 C16 1.373293
C15 H66 1.082394
C16 C17 1.404316
C16 H65 1.084191
C17 C42 1.428722
C18 C19 1.397924
C18 H60 1.082699
C19 C20 1.372600
C19 H61 1.082382
C20 C21 1.404501
C20 H62 1.084260
C21 C43 1.428370
C22 C23 1.398625
C22 H59 1.082975
C23 C24 1.372579
C23 H58 1.082194
C24 C25 1.404029
C24 H57 1.084395
C25 C39 1.428148
C26 C27 1.398622
C26 H56 1.082974
C27 C28 1.372580
C27 H55 1.082194
C28 C29 1.404031
C28 H52 1.084395
C29 C38 1.428143
C30 C32 1.398818
C30 H44 1.082769
C31 C35 1.397933
C31 H51 1.082701
C32 C33 1.373291
C32 H45 1.082392
C33 C34 1.404326
C33 H46 1.084192
C34 C40 1.428721
C35 C36 1.372601
C35 H50 1.082381
C36 C37 1.404502
C36 H49 1.084260
C37 C41 1.428369
C38 C39 1.355442
C38 H53 1.084215
C39 H54 1.084218
C40 C41 1.355629
C40 H47 1.084022
C41 H48 1.083740
C42 C43 1.355627
C42 H64 1.084022
C43 H63 1.083740

Total SCF energy

Value Units
Total Energy -2976.64404173 Eh
Nuclear Repulsion 5942.94417130 Eh
Electronic Energy -8919.58821303 Eh
One Electron Energy -15845.72757479 Eh
Two Electron Energy 6926.13936175 Eh
Potential Energy -5943.53883424 Eh
Kinetic Energy 2966.89479252 Eh
Virial Ratio 2.00328601

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

2

Dipole moment

NUC ELEC TOTAL
x 0.58225 -0.51456 0.06769
y 0.00365 -0.00319 0.00047
z -0.00019 0.00020 0.00001
μ [Debye] 0.17206

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN 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 -109.391204 0.00 0 0.0000
1 -109.344490 1.27 10252 975.392 0.00 0.00 0.00 0.00 9.53E-07
2 -109.344111 1.28 10336 967.541 0.00 0.00 0.00 0.00 9.53E-07
3 -109.339907 1.40 11258 888.251 0.00 0.00 0.00 0.00 9.53E-07
4 -109.329806 1.67 13475 742.112 0.00 0.00 0.00 0.00 9.53E-07
5 -109.329652 1.67 13509 740.261 0.00 0.00 0.00 0.00 9.53E-07
6 -109.327195 1.74 14048 711.843 0.00 0.00 0.00 0.00 9.53E-07
7 -109.311418 2.17 17511 571.083 2.97E-05 2.36E-02 -1.39E-04 1.00E-04 2.36E-02
8 -109.311273 2.17 17543 570.047 5.42E-05 1.49E-04 3.07E-02 -8.48E-03 3.19E-02
9 -109.308253 2.26 18206 549.288 4.81E-05 1.80E-04 -2.93E-02 2.59E-03 2.94E-02
10 -109.287756 2.81 22704 440.456 0.00 0.00 0.00 0.00 9.53E-07
11 -109.286247 2.86 23035 434.121 0.00 0.00 0.00 0.00 9.53E-07
12 -109.286036 2.86 23082 433.250 0.00 0.00 0.00 0.00 9.53E-07
13 -109.282644 2.95 23826 419.714 0.00 0.00 0.00 0.00 9.53E-07
14 -109.282021 2.97 23963 417.318 7.39E-03 3.18E-01 -6.19E-04 -2.00E-05 3.18E-01
15 -109.281525 2.98 24071 415.434 0.00 0.00 0.00 0.00 9.53E-07
16 -109.281192 2.99 24145 414.173 3.89E-03 7.10E-04 2.30E-01 1.60E-03 2.30E-01
17 -109.280518 3.01 24293 411.651 0.00 0.00 0.00 0.00 9.53E-07
18 -109.277448 3.10 24966 400.544 0.00 0.00 0.00 0.00 9.53E-07
19 -109.277049 3.11 25054 399.144 1.79E-03 2.50E-04 -1.32E-01 -7.79E-02 1.53E-01
20 -109.276701 3.12 25130 397.929 0.00 0.00 0.00 0.00 9.53E-07
21 -109.276101 3.13 25262 395.854 0.00 0.00 0.00 0.00 9.53E-07
22 -109.275904 3.14 25305 395.180 1.93E-02 5.02E-01 -1.77E-03 -1.49E-04 5.02E-01
23 -109.275744 3.14 25340 394.633 1.43E-02 -1.71E-03 -4.31E-01 -9.90E-03 4.31E-01
24 -109.273380 3.21 25859 386.712 1.27E-04 4.02E-02 6.09E-04 3.00E-05 4.02E-02
25 -109.273298 3.21 25877 386.445 0.00 0.00 0.00 0.00 9.53E-07
26 -109.272565 3.23 26038 384.058 0.00 0.00 0.00 0.00 9.53E-07
27 -109.271129 3.27 26353 379.465 0.00 0.00 -1.00E-05 0.00 9.53E-07
28 -109.271096 3.27 26361 379.358 5.91E-03 6.09E-04 -2.71E-01 -1.45E-02 2.71E-01
29 -109.269179 3.32 26781 373.400 4.83E-02 -2.53E-03 -7.70E-01 -2.26E-02 7.70E-01
30 -109.268834 3.33 26857 372.348 2.16E-02 5.15E-01 -2.06E-03 -1.80E-04 5.15E-01
31 -109.267355 3.37 27181 367.901 0.00 0.00 0.00 0.00 9.53E-07
32 -109.264595 3.45 27787 359.879 1.77E-02 9.29E-03 -4.58E-01 2.07E-02 4.59E-01
33 -109.264559 3.45 27795 359.780 6.97E-02 -9.09E-01 -3.22E-03 1.49E-04 9.09E-01
34 -109.263339 3.48 28063 356.346 0.00 0.00 0.00 0.00 9.53E-07
35 -109.263228 3.48 28087 356.036 0.00 0.00 0.00 0.00 9.53E-07
36 -109.262021 3.52 28352 352.709 0.00 -4.00E-05 0.00 0.00 9.53E-07
37 -109.261642 3.53 28435 351.680 1.44E-03 1.29E-01 -3.69E-04 -4.00E-05 1.29E-01
38 -109.261488 3.53 28469 351.262 1.89E-02 5.40E-04 4.68E-01 1.70E-04 4.68E-01
39 -109.261133 3.54 28547 350.301 1.11E-03 -1.13E-01 -1.74E-03 0.00 1.13E-01
40 -109.260807 3.55 28619 349.426 0.00 0.00 0.00 0.00 9.53E-07
41 -109.260780 3.55 28625 349.354 0.00 0.00 0.00 0.00 9.53E-07
42 -109.258299 3.62 29169 342.831 0.00 0.00 0.00 0.00 9.53E-07
43 -109.257655 3.63 29310 341.180 0.00 0.00 0.00 0.00 9.53E-07
44 -109.256849 3.66 29487 339.133 1.50E-02 -4.10E-01 -1.12E-03 -8.00E-05 4.10E-01
45 -109.256800 3.66 29498 339.010 0.00 0.00 0.00 0.00 9.53E-07
46 -109.256574 3.66 29548 338.438 2.60E-02 1.00E-03 -5.23E-01 -1.29E-01 5.38E-01
47 -109.256288 3.67 29610 337.723 0.00 0.00 0.00 0.00 9.53E-07
48 -109.256212 3.67 29627 337.533 0.00 0.00 0.00 0.00 9.53E-07
49 -109.255869 3.68 29702 336.677 1.74E-02 4.40E-01 -1.49E-04 -1.49E-04 4.40E-01
50 -109.255629 3.69 29755 336.082 0.00 0.00 0.00 0.00 9.53E-07
51 -109.254775 3.71 29943 333.976 1.05E-02 -3.58E-03 2.52E-01 -2.28E-01 3.40E-01
52 -109.254724 3.71 29954 333.852 5.81E-04 -7.84E-02 -1.20E-02 1.00E-02 7.99E-02
53 -109.253794 3.74 30158 331.592 1.64E-02 2.59E-04 -2.32E-02 4.23E-01 4.23E-01
54 -109.253280 3.75 30271 330.356 0.00 0.00 0.00 0.00 9.53E-07
55 -109.253101 3.76 30310 329.929 0.00 0.00 0.00 0.00 9.53E-07
56 -109.252282 3.78 30490 327.984 0.00 0.00 0.00 0.00 9.53E-07
57 -109.249212 3.86 31163 320.893 1.71E-04 4.25E-02 2.10E-04 -3.00E-05 4.25E-02
58 -109.245963 3.95 31877 313.713 0.00 0.00 0.00 0.00 9.53E-07
59 -109.245828 3.96 31906 313.423 0.00 0.00 0.00 0.00 9.53E-07
60 -109.245477 3.97 31983 312.668 0.00 0.00 0.00 0.00 9.53E-07
61 -109.239420 4.13 33313 300.190 4.78E-03 2.17E-01 4.27E-03 0.00 2.17E-01
62 -109.239359 4.13 33326 300.069 1.07E-02 2.90E-03 -3.25E-01 7.39E-04 3.25E-01
63 -109.238956 4.14 33414 299.275 5.64E-03 -2.35E-01 -2.30E-04 1.00E-05 2.35E-01
64 -109.233812 4.28 34543 289.495 9.75E-04 -2.50E-04 4.26E-02 -8.64E-02 9.64E-02
65 -109.233287 4.30 34659 288.531 0.00 0.00 0.00 0.00 9.53E-07
66 -109.232481 4.32 34835 287.068 0.00 2.00E-05 -1.00E-05 0.00 9.53E-07
67 -109.232187 4.33 34900 286.535 0.00 0.00 0.00 0.00 9.53E-07
68 -109.232185 4.33 34900 286.533 8.25E-04 -8.82E-02 2.90E-04 2.40E-04 8.82E-02
69 -109.231911 4.33 34960 286.040 0.00 0.00 0.00 0.00 9.53E-07
70 -109.231754 4.34 34995 285.758 2.13E-04 -1.63E-03 -2.78E-02 3.50E-02 4.48E-02
71 -109.231540 4.34 35042 285.375 2.64E-03 -1.57E-01 6.99E-05 -4.00E-04 1.57E-01
72 -109.231237 4.35 35109 284.834 0.00 0.00 0.00 0.00 9.53E-07
73 -109.230932 4.36 35175 284.293 2.42E-03 -2.00E-05 -1.43E-01 -4.69E-02 1.50E-01
74 -109.230883 4.36 35186 284.206 0.00 0.00 0.00 0.00 9.53E-07
75 -109.229658 4.40 35455 282.051 2.26E-03 2.70E-04 1.30E-01 -6.36E-02 1.45E-01
76 -109.229527 4.40 35484 281.822 5.98E-04 7.45E-02 -2.20E-04 6.40E-04 7.44E-02
77 -109.229065 4.41 35585 281.019 0.00 0.00 0.00 0.00 9.53E-07
78 -109.228871 4.42 35628 280.683 4.29E-04 6.29E-02 -1.49E-04 1.30E-03 6.30E-02
79 -109.228681 4.42 35669 280.355 3.47E-03 4.49E-04 1.06E-02 -1.78E-01 1.79E-01
80 -109.228484 4.43 35713 280.016 0.00 0.00 0.00 0.00 9.53E-07
81 -109.226755 4.47 36092 277.071 0.00 0.00 0.00 0.00 9.53E-07
82 -109.226465 4.48 36156 276.583 0.00 0.00 0.00 0.00 9.53E-07
83 -109.225175 4.52 36439 274.435 3.54E-03 -1.00E-04 1.13E-01 -1.38E-01 1.78E-01
84 -109.224131 4.55 36668 272.720 0.00 0.00 0.00 0.00 9.53E-07
85 -109.223681 4.56 36767 271.987 0.00 0.00 0.00 0.00 9.53E-07
86 -109.223670 4.56 36769 271.970 3.97E-03 7.79E-04 1.82E-01 4.87E-02 1.88E-01
87 -109.223427 4.57 36823 271.575 2.01E-02 -1.25E-03 -4.20E-01 -5.88E-02 4.24E-01
88 -109.223202 4.57 36872 271.212 0.00 0.00 0.00 0.00 9.53E-07
89 -109.223039 4.58 36908 270.949 2.05E-03 1.35E-01 -1.14E-03 -1.49E-04 1.35E-01
90 -109.222666 4.59 36990 270.349 1.88E-02 4.09E-01 -6.80E-04 -7.20E-04 4.09E-01
91 -109.222614 4.59 37001 270.265 8.44E-04 -3.32E-03 7.56E-02 -4.22E-02 8.66E-02
92 -109.220846 4.64 37389 267.461 0.00 0.00 0.00 0.00 9.53E-07
93 -109.220628 4.64 37437 267.118 0.00 0.00 0.00 0.00 9.53E-07
94 -109.219753 4.67 37629 265.756 0.00 0.00 0.00 0.00 9.53E-07
95 -109.219424 4.67 37701 265.247 0.00 0.00 0.00 0.00 9.53E-07
96 -109.219407 4.67 37705 265.220 1.12E-02 -3.13E-01 -2.76E-03 -8.00E-05 3.13E-01
97 -109.219134 4.68 37765 264.799 3.51E-02 -4.83E-03 5.52E-01 2.99E-02 5.53E-01
98 -109.219098 4.68 37773 264.745 0.00 0.00 0.00 0.00 9.53E-07
99 -109.219055 4.68 37782 264.679 1.69E-02 -3.84E-01 -4.93E-03 -2.10E-04 3.84E-01
100 -109.218760 4.69 37847 264.225 0.00 0.00 0.00 0.00 9.53E-07
101 -109.218545 4.70 37894 263.896 8.73E-05 -2.75E-02 8.49E-04 2.20E-04 2.75E-02
102 -109.218343 4.70 37938 263.588 1.05E-03 3.00E-05 9.54E-02 -4.57E-03 9.56E-02
103 -109.218281 4.71 37952 263.493 0.00 0.00 0.00 0.00 9.53E-07
104 -109.217910 4.72 38033 262.929 0.00 0.00 0.00 0.00 9.53E-07
105 -109.217660 4.72 38088 262.550 1.22E-02 3.24E-01 -6.89E-04 -1.11E-03 3.24E-01
106 -109.217521 4.73 38119 262.340 0.00 0.00 0.00 0.00 9.53E-07
107 -109.217464 4.73 38131 262.255 0.00 0.00 0.00 0.00 9.53E-07
108 -109.217098 4.74 38212 261.703 1.36E-02 -1.34E-03 -2.61E-01 -2.22E-01 3.43E-01
109 -109.216989 4.74 38236 261.539 0.00 0.00 0.00 0.00 9.53E-07
110 -109.216812 4.75 38274 261.273 1.99E-05 -1.25E-02 -2.93E-03 -2.04E-03 1.30E-02
111 -109.216634 4.75 38313 261.008 0.00 0.00 0.00 0.00 9.53E-07
112 -109.216339 4.76 38378 260.567 0.00 0.00 0.00 0.00 9.53E-07
113 -109.216071 4.77 38437 260.168 0.00 0.00 0.00 0.00 9.53E-07
114 -109.215594 4.78 38542 259.461 0.00 0.00 0.00 0.00 9.53E-07
115 -109.215550 4.78 38551 259.398 3.46E-03 6.09E-04 -3.42E-02 -1.68E-01 1.72E-01
116 -109.215235 4.79 38621 258.932 3.38E-03 1.69E-01 6.09E-04 -5.99E-04 1.69E-01
117 -109.215106 4.79 38649 258.742 9.35E-03 3.69E-04 -2.17E-01 1.79E-01 2.82E-01
118 -109.214646 4.80 38750 258.069 0.00 0.00 0.00 0.00 9.53E-07
119 -109.214574 4.81 38766 257.963 0.00 0.00 0.00 0.00 9.53E-07
120 -109.214270 4.81 38832 257.520 0.00 1.00E-05 0.00 0.00 9.53E-07
121 -109.214214 4.82 38845 257.439 4.37E-02 6.08E-01 -1.55E-03 -1.29E-04 6.08E-01
122 -109.213903 4.82 38913 256.987 0.00 0.00 0.00 0.00 9.53E-07
123 -109.213605 4.83 38978 256.557 0.00 0.00 0.00 0.00 9.53E-07
124 -109.213269 4.84 39052 256.072 3.81E-02 -7.90E-04 -5.49E-01 1.39E-01 5.66E-01
125 -109.213180 4.84 39072 255.943 2.55E-02 1.29E-03 3.89E-01 2.51E-01 4.63E-01
126 -109.211983 4.88 39334 254.235 1.44E-02 3.48E-01 3.60E-04 -2.70E-04 3.48E-01
127 -109.211364 4.89 39470 253.359 7.89E-03 1.03E-03 -2.55E-01 -2.06E-02 2.56E-01
128 -109.211106 4.90 39527 252.996 0.00 0.00 0.00 0.00 9.53E-07
129 -109.210953 4.90 39560 252.782 0.00 0.00 0.00 0.00 9.53E-07
130 -109.210888 4.91 39574 252.691 1.05E-03 9.36E-02 1.18E-03 -5.00E-05 9.37E-02
131 -109.210649 4.91 39627 252.355 0.00 0.00 0.00 0.00 9.53E-07
132 -109.210480 4.92 39664 252.119 0.00 0.00 0.00 0.00 9.53E-07
133 -109.210062 4.93 39756 251.538 0.00 0.00 0.00 0.00 9.53E-07
134 -109.208805 4.96 40032 249.804 0.00 0.00 0.00 0.00 9.53E-07
135 -109.208482 4.97 40103 249.363 4.33E-03 -1.88E-01 -1.29E-04 6.99E-05 1.88E-01
136 -109.208258 4.98 40152 249.057 4.25E-02 5.90E-01 -1.39E-03 2.99E-04 5.90E-01
137 -109.207785 4.99 40256 248.415 2.14E-02 9.39E-04 4.14E-01 -6.33E-02 4.19E-01
138 -109.206917 5.01 40446 247.245 0.00 0.00 0.00 0.00 9.53E-07
139 -109.206909 5.01 40448 247.235 0.00 0.00 0.00 0.00 9.53E-07
140 -109.206344 5.03 40572 246.479 0.00 -1.00E-05 1.00E-05 1.00E-05 9.53E-07
141 -109.206298 5.03 40582 246.417 1.62E-03 -2.50E-04 5.04E-02 1.03E-01 1.14E-01
142 -109.206250 5.03 40592 246.354 0.00 0.00 0.00 0.00 9.53E-07
143 -109.205290 5.06 40803 245.082 9.43E-04 -8.72E-02 -2.50E-04 -5.00E-05 8.72E-02
144 -109.204841 5.07 40902 244.491 0.00 0.00 0.00 0.00 9.53E-07
145 -109.204700 5.07 40933 244.306 6.05E-03 8.00E-05 2.08E-01 7.15E-02 2.20E-01
146 -109.204082 5.09 41068 243.500 0.00 0.00 0.00 0.00 9.53E-07
147 -109.203927 5.10 41102 243.298 6.98E-03 -2.36E-01 5.59E-04 2.90E-04 2.36E-01
148 -109.201630 5.16 41606 240.350 3.03E-01 1.54 5.12E-02 -1.94E-03 1.55
149 -109.201624 5.16 41608 240.342 3.15E-01 5.00E-02 -1.57 7.57E-02 1.57
150 -109.196138 5.31 42812 233.583 1.08 -3.09E-04 2.43E-02 2.88 2.88
151 -109.195806 5.32 42885 233.186 0.00 0.00 0.00 0.00 9.53E-07
152 -109.194040 5.37 43272 231.098 0.00 0.00 0.00 0.00 9.53E-07
153 -109.194037 5.37 43273 231.094 0.00 1.00E-05 0.00 2.00E-05 9.53E-07
154 -109.193828 5.37 43319 230.849 6.81E-03 2.27E-01 -4.80E-04 -8.09E-04 2.27E-01
155 -109.193805 5.37 43324 230.823 0.00 0.00 -1.00E-05 0.00 9.53E-07
156 -109.193272 5.39 43441 230.200 0.00 1.00E-05 -1.00E-05 0.00 9.53E-07
157 -109.193115 5.39 43475 230.018 0.00 0.00 0.00 0.00 9.53E-07
158 -109.192753 5.40 43555 229.598 5.94E-03 -9.00E-05 2.00E-01 6.93E-02 2.11E-01
159 -109.192418 5.41 43628 229.212 0.00 0.00 2.00E-05 -1.00E-05 9.53E-07
160 -109.191991 5.42 43722 228.721 0.00 0.00 0.00 0.00 9.53E-07
161 -109.191575 5.43 43813 228.244 0.00 0.00 0.00 0.00 9.53E-07
162 -109.189262 5.50 44321 225.629 1.48E-05 -1.04E-02 6.99E-05 -6.00E-05 1.04E-02
163 -109.189164 5.50 44342 225.520 2.74E-04 2.30E-04 -4.46E-02 6.47E-03 4.51E-02
164 -109.188935 5.50 44393 225.265 0.00 0.00 -1.00E-05 0.00 9.53E-07
165 -109.187999 5.53 44598 224.227 0.00 0.00 5.00E-05 2.00E-05 9.53E-07
166 -109.187825 5.53 44636 224.035 0.00 0.00 1.00E-05 1.00E-05 9.53E-07
167 -109.187487 5.54 44711 223.663 6.84E-04 7.39E-04 -5.53E-02 -4.44E-02 7.09E-02
168 -109.187076 5.55 44801 223.214 0.00 0.00 0.00 0.00 9.53E-07
169 -109.186978 5.56 44822 223.106 2.91E-03 1.46E-01 2.90E-04 1.29E-04 1.46E-01
170 -109.186661 5.57 44892 222.761 0.00 0.00 0.00 0.00 9.53E-07
171 -109.186533 5.57 44920 222.621 2.73E-03 1.41E-01 9.49E-03 -6.57E-03 1.41E-01
172 -109.186506 5.57 44926 222.592 2.18E-03 1.31E-02 -1.01E-01 7.52E-02 1.26E-01
173 -109.186173 5.58 44999 222.230 0.00 0.00 0.00 0.00 9.53E-07
174 -109.184750 5.62 45311 220.698 0.00 0.00 0.00 0.00 9.53E-07
175 -109.184365 5.63 45396 220.288 0.00 0.00 0.00 0.00 9.53E-07
176 -109.184355 5.63 45398 220.277 1.13E-01 -9.09E-01 6.47E-03 7.90E-04 9.09E-01
177 -109.184241 5.63 45423 220.155 1.14E-01 -6.25E-03 -9.06E-01 -8.18E-02 9.10E-01
178 -109.184091 5.64 45456 219.996 8.09E-04 7.65E-02 4.40E-04 3.00E-05 7.65E-02
179 -109.183353 5.66 45618 219.215 0.00 0.00 0.00 0.00 9.53E-07
180 -109.183266 5.66 45637 219.124 0.00 0.00 0.00 0.00 9.53E-07
181 -109.183014 5.67 45692 218.858 6.94E-04 -7.07E-02 -5.19E-04 5.00E-05 7.07E-02
182 -109.182793 5.67 45741 218.626 0.00 0.00 0.00 0.00 9.53E-07
183 -109.182531 5.68 45798 218.352 0.00 0.00 0.00 0.00 9.53E-07
184 -109.182250 5.69 45860 218.058 1.03E-02 -2.73E-01 3.91E-03 -5.00E-04 2.73E-01
185 -109.182196 5.69 45872 218.002 8.69E-03 -4.32E-03 -2.49E-01 1.75E-02 2.49E-01
186 -109.181346 5.71 46058 217.119 0.00 0.00 0.00 0.00 9.53E-07
187 -109.181000 5.72 46134 216.761 0.00 0.00 0.00 0.00 9.53E-07
188 -109.180808 5.73 46176 216.564 1.05E-04 2.74E-02 5.69E-04 8.00E-05 2.73E-02
189 -109.180522 5.73 46239 216.270 0.00 -1.00E-05 1.00E-05 -2.00E-05 9.53E-07
190 -109.180144 5.74 46322 215.882 3.56E-03 2.99E-04 -2.29E-02 1.57E-01 1.59E-01
191 -109.178691 5.78 46641 214.406 1.34E-02 3.08E-01 -4.89E-04 -1.20E-04 3.08E-01
192 -109.178357 5.79 46714 214.070 2.26E-02 5.99E-04 3.98E-01 -2.14E-02 3.99E-01
193 -109.177327 5.82 46940 213.039 2.65E-06 6.00E-05 -9.39E-04 -4.21E-03 4.47E-03
194 -109.177069 5.83 46997 212.782 0.00 0.00 3.00E-05 1.00E-05 9.53E-07
195 -109.176728 5.84 47072 212.443 1.86E-07 9.79E-04 -4.69E-04 -3.49E-04 9.53E-07
196 -109.175676 5.86 47303 211.406 1.26E-01 -8.97E-03 7.98E-01 4.90E-01 9.37E-01
197 -109.175621 5.87 47315 211.353 2.60E-08 -3.80E-04 1.80E-04 2.00E-05 9.53E-07
198 -109.175517 5.87 47338 211.251 1.31E-01 -9.54E-01 -8.43E-03 -3.64E-03 9.54E-01
199 -109.174934 5.88 47465 210.682 1.41E-01 2.70E-04 -8.86E-01 4.46E-01 9.92E-01
200 -109.174908 5.89 47471 210.656 1.10E-03 -3.58E-02 -7.92E-02 9.76E-03 8.75E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 1.27Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 166a -5.0227 1.01
150a -11.7001 163a -5.1714 3.2
150a -11.7001 166a -5.0227 34.39
151a -11.6933 165a -5.0325 6.52
144b -12.8269 166b -5.0227 1.01
150b -11.7001 163b -5.1714 3.2
150b -11.7001 166b -5.0227 34.39
151b -11.6933 165b -5.0325 6.52

2 ∆E (eV): 1.28Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 165a -5.0325 16.38
151a -11.6933 166a -5.0227 5.28
152a -11.6514 165a -5.0325 21.28
150b -11.7001 165b -5.0325 16.38
151b -11.6933 166b -5.0227 5.28
152b -11.6514 165b -5.0325 21.28

3 ∆E (eV): 1.40Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 166a -5.0227 2.31
149a -12.3698 165a -5.0325 1.98
150a -11.7001 166a -5.0227 5.7
151a -11.6933 165a -5.0325 20.22
152a -11.6514 163a -5.1714 1.27
152a -11.6514 166a -5.0227 13.2
147b -12.3793 166b -5.0227 2.31
149b -12.3698 165b -5.0325 1.98
150b -11.7001 166b -5.0227 5.7
151b -11.6933 165b -5.0325 20.22

4 ∆E (eV): 1.67Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 166a -5.0227 2.01
149a -12.3698 165a -5.0325 1.32
150a -11.7001 166a -5.0227 1.34
151a -11.6933 165a -5.0325 13.62
152a -11.6514 163a -5.1714 2.38
152a -11.6514 166a -5.0227 24.86
147b -12.3793 166b -5.0227 2.01
149b -12.3698 165b -5.0325 1.32
150b -11.7001 166b -5.0227 1.34
151b -11.6933 165b -5.0325 13.62

5 ∆E (eV): 1.67Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 165a -5.0325 1.59
149a -12.3698 166a -5.0227 1.42
150a -11.7001 165a -5.0325 23.08
151a -11.6933 163a -5.1714 1.41
151a -11.6933 166a -5.0227 14.66
152a -11.6514 165a -5.0325 3.05
147b -12.3793 165b -5.0325 1.59
149b -12.3698 166b -5.0227 1.42
150b -11.7001 165b -5.0325 23.08
151b -11.6933 163b -5.1714 1.41

6 ∆E (eV): 1.74Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 165a -5.0325 2.58
149a -12.3698 166a -5.0227 1.75
150a -11.7001 165a -5.0325 4.55
151a -11.6933 163a -5.1714 1.69
151a -11.6933 166a -5.0227 18.13
152a -11.6514 165a -5.0325 16.58
147b -12.3793 165b -5.0325 2.58
149b -12.3698 166b -5.0227 1.75
150b -11.7001 165b -5.0325 4.55
151b -11.6933 163b -5.1714 1.69

7 ∆E (eV): 2.17Osc. strength : 2.97E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 165a -5.0325 1.17
150a -11.7001 165a -5.0325 9.82
151a -11.6933 166a -5.0227 8.36
152a -11.6514 165a -5.0325 24.2
147b -12.3793 165b -5.0325 1.17
150b -11.7001 165b -5.0325 9.82
151b -11.6933 166b -5.0227 8.36
152b -11.6514 165b -5.0325 24.2

8 ∆E (eV): 2.17Osc. strength : 5.42E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 163a -5.1714 2.95
150a -11.7001 166a -5.0227 31.51
151a -11.6933 165a -5.0325 9.76
150b -11.7001 163b -5.1714 2.95
150b -11.7001 166b -5.0227 31.51
151b -11.6933 165b -5.0325 9.76

9 ∆E (eV): 2.26Osc. strength : 4.81E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 166a -5.0227 2.35
149a -12.3698 165a -5.0325 1.8
150a -11.7001 166a -5.0227 4.75
151a -11.6933 165a -5.0325 19.49
152a -11.6514 163a -5.1714 1.5
152a -11.6514 166a -5.0227 15.35
147b -12.3793 166b -5.0227 2.35
149b -12.3698 165b -5.0325 1.8
150b -11.7001 166b -5.0227 4.75
151b -11.6933 165b -5.0325 19.49

10 ∆E (eV): 2.81Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 153a -7.3830 9.68
151a -11.6933 154a -7.3772 5.96
152a -11.6514 153a -7.3830 29.13
150b -11.7001 153b -7.3830 9.68
151b -11.6933 154b -7.3772 5.96
152b -11.6514 153b -7.3830 29.13

11 ∆E (eV): 2.86Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 156a -7.2526 1.08
148a -12.3759 157a -7.0890 2.25
150a -11.7001 153a -7.3830 24.61
151a -11.6933 154a -7.3772 10.01
151a -11.6933 155a -7.3332 1.08
152a -11.6514 153a -7.3830 1.52
152a -11.6514 156a -7.2526 4.21
147b -12.3793 156b -7.2526 1.08
148b -12.3759 157b -7.0890 2.25
150b -11.7001 153b -7.3830 24.61

12 ∆E (eV): 2.86Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
149a -12.3698 158a -7.0860 1.74
150a -11.7001 154a -7.3772 4.6
151a -11.6933 153a -7.3830 8.27
151a -11.6933 156a -7.2526 4.23
152a -11.6514 154a -7.3772 20.71
152a -11.6514 155a -7.3332 2.47
149b -12.3698 158b -7.0860 1.74
150b -11.7001 154b -7.3772 4.6
151b -11.6933 153b -7.3830 8.27
151b -11.6933 156b -7.2526 4.23

13 ∆E (eV): 2.95Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 153a -7.3830 4.26
151a -11.6933 154a -7.3772 16.15
151a -11.6933 155a -7.3332 12.63
152a -11.6514 153a -7.3830 13.13
150b -11.7001 153b -7.3830 4.26
151b -11.6933 154b -7.3772 16.15
151b -11.6933 155b -7.3332 12.63
152b -11.6514 153b -7.3830 13.13

14 ∆E (eV): 2.97Osc. strength : 7.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 153a -7.3830 10.08
150a -11.7001 165a -5.0325 8.5
151a -11.6933 154a -7.3772 4.28
151a -11.6933 166a -5.0227 3.75
152a -11.6514 153a -7.3830 17.5
150b -11.7001 153b -7.3830 10.08
150b -11.7001 165b -5.0325 8.5
151b -11.6933 154b -7.3772 4.28
151b -11.6933 166b -5.0227 3.75
152b -11.6514 153b -7.3830 17.5

15 ∆E (eV): 2.98Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
149a -12.3698 158a -7.0860 1.38
150a -11.7001 154a -7.3772 12.22
150a -11.7001 155a -7.3332 3.71
151a -11.6933 153a -7.3830 17.54
151a -11.6933 158a -7.0860 2.45
152a -11.6514 155a -7.3332 5.88
149b -12.3698 158b -7.0860 1.38
150b -11.7001 154b -7.3772 12.22
150b -11.7001 155b -7.3332 3.71
151b -11.6933 153b -7.3830 17.54

16 ∆E (eV): 2.99Osc. strength : 3.89E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 154a -7.3772 16.47
150a -11.7001 155a -7.3332 2.7
150a -11.7001 166a -5.0227 1.3
151a -11.6933 153a -7.3830 10.79
151a -11.6933 165a -5.0325 4.91
152a -11.6514 166a -5.0227 8.75
150b -11.7001 154b -7.3772 16.47
150b -11.7001 155b -7.3332 2.7
150b -11.7001 166b -5.0227 1.3
151b -11.6933 153b -7.3830 10.79

17 ∆E (eV): 3.01Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 154a -7.3772 1.05
147a -12.3793 157a -7.0890 2.17
148a -12.3759 153a -7.3830 1.56
148a -12.3759 156a -7.2526 2.82
150a -11.7001 154a -7.3772 17.26
150a -11.7001 155a -7.3332 2.7
150a -11.7001 157a -7.0890 1.56
151a -11.6933 158a -7.0860 2.26
152a -11.6514 154a -7.3772 4.11
152a -11.6514 155a -7.3332 2.04

18 ∆E (eV): 3.10Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
148a -12.3759 156a -7.2526 1.29
149a -12.3698 158a -7.0860 1.91
150a -11.7001 155a -7.3332 1.17
151a -11.6933 153a -7.3830 17.47
151a -11.6933 158a -7.0860 2.42
152a -11.6514 154a -7.3772 18.56
152a -11.6514 155a -7.3332 1.06
148b -12.3759 156b -7.2526 1.29
149b -12.3698 158b -7.0860 1.91
150b -11.7001 155b -7.3332 1.17

19 ∆E (eV): 3.11Osc. strength : 1.79E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 154a -7.3772 6.22
150a -11.7001 155a -7.3332 1.3
151a -11.6933 153a -7.3830 17.68
152a -11.6514 154a -7.3772 17.87
152a -11.6514 155a -7.3332 3.29
150b -11.7001 154b -7.3772 6.22
150b -11.7001 155b -7.3332 1.3
151b -11.6933 153b -7.3830 17.68
152b -11.6514 154b -7.3772 17.87
152b -11.6514 155b -7.3332 3.29

20 ∆E (eV): 3.12Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 156a -7.2526 3.91
147a -12.3793 158a -7.0860 1.29
148a -12.3759 154a -7.3772 1.1
148a -12.3759 157a -7.0890 5.27
150a -11.7001 153a -7.3830 7.95
150a -11.7001 156a -7.2526 1.54
151a -11.6933 154a -7.3772 1.31
151a -11.6933 155a -7.3332 9.17
151a -11.6933 157a -7.0890 1.87
152a -11.6514 153a -7.3830 2.22

21 ∆E (eV): 3.13Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 157a -7.0890 2.49
148a -12.3759 153a -7.3830 2.14
148a -12.3759 156a -7.2526 1.86
149a -12.3698 158a -7.0860 1.76
150a -11.7001 154a -7.3772 8.94
150a -11.7001 155a -7.3332 10.05
150a -11.7001 157a -7.0890 1.35
151a -11.6933 153a -7.3830 1.16
151a -11.6933 156a -7.2526 3.05
152a -11.6514 155a -7.3332 7.44

22 ∆E (eV): 3.14Osc. strength : 1.93E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 153a -7.3830 32.75
150a -11.7001 156a -7.2526 1.84
150a -11.7001 165a -5.0325 2.15
151a -11.6933 154a -7.3772 8.13
151a -11.6933 166a -5.0227 1.65
150b -11.7001 153b -7.3830 32.75
150b -11.7001 156b -7.2526 1.84
150b -11.7001 165b -5.0325 2.15
151b -11.6933 154b -7.3772 8.13
151b -11.6933 166b -5.0227 1.65

23 ∆E (eV): 3.14Osc. strength : 1.43E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 154a -7.3772 11.85
150a -11.7001 155a -7.3332 1.08
151a -11.6933 153a -7.3830 10.14
152a -11.6514 154a -7.3772 17.12
152a -11.6514 155a -7.3332 6.46
150b -11.7001 154b -7.3772 11.85
150b -11.7001 155b -7.3332 1.08
151b -11.6933 153b -7.3830 10.14
152b -11.6514 154b -7.3772 17.12
152b -11.6514 155b -7.3332 6.46

24 ∆E (eV): 3.21Osc. strength : 1.27E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 165a -5.0325 1.18
150a -11.7001 156a -7.2526 9.18
150a -11.7001 165a -5.0325 2.81
151a -11.6933 154a -7.3772 6.7
151a -11.6933 166a -5.0227 10.04
152a -11.6514 153a -7.3830 3.32
152a -11.6514 156a -7.2526 3.17
152a -11.6514 165a -5.0325 8.51
147b -12.3793 165b -5.0325 1.18
150b -11.7001 156b -7.2526 9.18

25 ∆E (eV): 3.21Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 154a -7.3772 1.28
149a -12.3698 156a -7.2526 1.98
149a -12.3698 158a -7.0860 5.05
150a -11.7001 155a -7.3332 1.18
151a -11.6933 153a -7.3830 1.47
151a -11.6933 156a -7.2526 8.3
151a -11.6933 158a -7.0860 3.15
152a -11.6514 155a -7.3332 22.44
147b -12.3793 154b -7.3772 1.28
149b -12.3698 156b -7.2526 1.98

26 ∆E (eV): 3.23Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 153a -7.3830 1.96
148a -12.3759 157a -7.0890 2.48
149a -12.3698 154a -7.3772 1.96
150a -11.7001 156a -7.2526 1.35
151a -11.6933 154a -7.3772 12.03
151a -11.6933 155a -7.3332 17.43
152a -11.6514 156a -7.2526 8.28
147b -12.3793 153b -7.3830 1.96
148b -12.3759 157b -7.0890 2.48
149b -12.3698 154b -7.3772 1.96

27 ∆E (eV): 3.27Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 157a -7.0890 2.28
148a -12.3759 156a -7.2526 3.1
149a -12.3698 158a -7.0860 1.14
150a -11.7001 154a -7.3772 3.56
150a -11.7001 155a -7.3332 26.84
151a -11.6933 158a -7.0860 2.77
152a -11.6514 155a -7.3332 1.39
152a -11.6514 157a -7.0890 4.13
147b -12.3793 157b -7.0890 2.28
148b -12.3759 156b -7.2526 3.1

28 ∆E (eV): 3.27Osc. strength : 5.91E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 154a -7.3772 3.49
150a -11.7001 155a -7.3332 25.12
152a -11.6514 154a -7.3772 3.42
152a -11.6514 155a -7.3332 16.9
150b -11.7001 154b -7.3772 3.49
150b -11.7001 155b -7.3332 25.13
152b -11.6514 154b -7.3772 3.42
152b -11.6514 155b -7.3332 16.9

29 ∆E (eV): 3.32Osc. strength : 4.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 154a -7.3772 3.12
150a -11.7001 155a -7.3332 17.06
152a -11.6514 154a -7.3772 6.59
152a -11.6514 155a -7.3332 20.34
150b -11.7001 154b -7.3772 3.12
150b -11.7001 155b -7.3332 17.06
152b -11.6514 154b -7.3772 6.59
152b -11.6514 155b -7.3332 20.34

30 ∆E (eV): 3.33Osc. strength : 2.16E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 165a -5.0325 2.27
151a -11.6933 154a -7.3772 8.4
151a -11.6933 155a -7.3332 33.5
152a -11.6514 153a -7.3830 1.09
152a -11.6514 156a -7.2526 1.92
150b -11.7001 165b -5.0325 2.27
151b -11.6933 154b -7.3772 8.4
151b -11.6933 155b -7.3332 33.5
152b -11.6514 153b -7.3830 1.09
152b -11.6514 156b -7.2526 1.92

31 ∆E (eV): 3.37Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 153a -7.3830 1.55
150a -11.7001 156a -7.2526 35.49
152a -11.6514 156a -7.2526 7.38
147b -12.3793 153b -7.3830 1.55
150b -11.7001 156b -7.2526 35.49
152b -11.6514 156b -7.2526 7.38

32 ∆E (eV): 3.45Osc. strength : 1.77E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 154a -7.3772 6.8
150a -11.7001 155a -7.3332 1.09
150a -11.7001 166a -5.0227 3.36
151a -11.6933 153a -7.3830 6.42
151a -11.6933 156a -7.2526 6.19
151a -11.6933 165a -5.0325 5.65
152a -11.6514 154a -7.3772 2.32
152a -11.6514 157a -7.0890 1.44
152a -11.6514 163a -5.1714 1.27
152a -11.6514 166a -5.0227 11.11

33 ∆E (eV): 3.45Osc. strength : 6.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 156a -7.2526 2.12
150a -11.7001 165a -5.0325 9
151a -11.6933 154a -7.3772 2.51
151a -11.6933 155a -7.3332 9.38
151a -11.6933 166a -5.0227 3.99
152a -11.6514 153a -7.3830 9.86
152a -11.6514 156a -7.2526 8.13
150b -11.7001 156b -7.2526 2.12
150b -11.7001 165b -5.0325 9
151b -11.6933 154b -7.3772 2.51

34 ∆E (eV): 3.48Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 154a -7.3772 3.45
147a -12.3793 155a -7.3332 1.65
148a -12.3759 153a -7.3830 5.6
149a -12.3698 156a -7.2526 2.28
150a -11.7001 157a -7.0890 7.17
151a -11.6933 156a -7.2526 17.23
151a -11.6933 158a -7.0860 3.52
152a -11.6514 155a -7.3332 3.16
147b -12.3793 154b -7.3772 3.45
147b -12.3793 155b -7.3332 1.65

35 ∆E (eV): 3.48Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 153a -7.3830 2.36
147a -12.3793 156a -7.2526 4.63
148a -12.3759 154a -7.3772 3.4
149a -12.3698 155a -7.3332 2.35
150a -11.7001 156a -7.2526 2.23
150a -11.7001 158a -7.0860 1.42
151a -11.6933 155a -7.3332 4.92
151a -11.6933 157a -7.0890 2.6
152a -11.6514 156a -7.2526 11.06
152a -11.6514 158a -7.0860 9.95

36 ∆E (eV): 3.52Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 153a -7.3830 15.88
148a -12.3759 154a -7.3772 8.93
148a -12.3759 155a -7.3332 4.33
149a -12.3698 154a -7.3772 4.58
149a -12.3698 155a -7.3332 6.52
150a -11.7001 156a -7.2526 5.47
147b -12.3793 153b -7.3830 15.88
148b -12.3759 154b -7.3772 8.93
148b -12.3759 155b -7.3332 4.33
149b -12.3698 154b -7.3772 4.58

37 ∆E (eV): 3.53Osc. strength : 1.44E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 165a -5.0325 9.8
151a -11.6933 154a -7.3772 3.57
152a -11.6514 156a -7.2526 28.08
152a -11.6514 165a -5.0325 3.27
150b -11.7001 165b -5.0325 9.8
151b -11.6933 154b -7.3772 3.57
152b -11.6514 156b -7.2526 28.08
152b -11.6514 165b -5.0325 3.27

38 ∆E (eV): 3.53Osc. strength : 1.89E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
151a -11.6933 153a -7.3830 1.86
151a -11.6933 156a -7.2526 39.98
152a -11.6514 166a -5.0227 2.19
151b -11.6933 153b -7.3830 1.86
151b -11.6933 156b -7.2526 39.98
152b -11.6514 166b -5.0227 2.19

39 ∆E (eV): 3.54Osc. strength : 1.11E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 156a -7.2526 26.66
151a -11.6933 166a -5.0227 9.82
152a -11.6514 153a -7.3830 2.95
152a -11.6514 165a -5.0325 4.35
150b -11.7001 156b -7.2526 26.67
151b -11.6933 166b -5.0227 9.82
152b -11.6514 153b -7.3830 2.95
152b -11.6514 165b -5.0325 4.35

40 ∆E (eV): 3.55Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 1.36
145a -12.7388 154a -7.3772 2.16
147a -12.3793 153a -7.3830 2.22
147a -12.3793 156a -7.2526 2.58
148a -12.3759 157a -7.0890 2.54
149a -12.3698 154a -7.3772 4.49
149a -12.3698 155a -7.3332 16.55
150a -11.7001 156a -7.2526 1.8
150a -11.7001 158a -7.0860 1.9
151a -11.6933 155a -7.3332 1

41 ∆E (eV): 3.55Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 154a -7.3772 9.05
147a -12.3793 155a -7.3332 4.74
148a -12.3759 153a -7.3830 8.62
148a -12.3759 156a -7.2526 1.68
149a -12.3698 156a -7.2526 1.83
149a -12.3698 158a -7.0860 1.18
150a -11.7001 157a -7.0890 1.61
151a -11.6933 156a -7.2526 13.01
152a -11.6514 157a -7.0890 1.02
147b -12.3793 154b -7.3772 9.05

42 ∆E (eV): 3.62Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 154a -7.3772 1.65
145a -12.7388 153a -7.3830 2.94
146a -12.7322 155a -7.3332 2.11
147a -12.3793 154a -7.3772 1.34
147a -12.3793 155a -7.3332 1.41
150a -11.7001 157a -7.0890 19.15
151a -11.6933 158a -7.0860 1.19
152a -11.6514 157a -7.0890 16.21
144b -12.8269 154b -7.3772 1.65
145b -12.7388 153b -7.3830 2.94

43 ∆E (eV): 3.63Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
148a -12.3759 154a -7.3772 1.13
149a -12.3698 154a -7.3772 1.08
149a -12.3698 155a -7.3332 4.37
150a -11.7001 158a -7.0860 23.93
151a -11.6933 157a -7.0890 2.75
152a -11.6514 158a -7.0860 10.74
148b -12.3759 154b -7.3772 1.13
149b -12.3698 154b -7.3772 1.08
149b -12.3698 155b -7.3332 4.37
150b -11.7001 158b -7.0860 23.93

44 ∆E (eV): 3.66Osc. strength : 1.50E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 156a -7.2526 1.04
150a -11.7001 158a -7.0860 3.05
151a -11.6933 157a -7.0890 5.53
152a -11.6514 158a -7.0860 36.82
150b -11.7001 156b -7.2526 1.04
150b -11.7001 158b -7.0860 3.05
151b -11.6933 157b -7.0890 5.53
152b -11.6514 158b -7.0860 36.82

45 ∆E (eV): 3.66Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 7.21
145a -12.7388 154a -7.3772 7.35
145a -12.7388 155a -7.3332 3.86
146a -12.7322 153a -7.3830 1.81
147a -12.3793 153a -7.3830 1.13
149a -12.3698 154a -7.3772 2.09
150a -11.7001 158a -7.0860 6.66
152a -11.6514 158a -7.0860 13.76
144b -12.8269 153b -7.3830 7.21
145b -12.7388 154b -7.3772 7.35

46 ∆E (eV): 3.66Osc. strength : 2.60E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 157a -7.0890 22.7
152a -11.6514 157a -7.0890 23.73
150b -11.7001 157b -7.0890 22.7
152b -11.6514 157b -7.0890 23.73

47 ∆E (eV): 3.67Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 154a -7.3772 4.8
145a -12.7388 153a -7.3830 1.52
146a -12.7322 154a -7.3772 1.3
146a -12.7322 155a -7.3332 13.04
147a -12.3793 154a -7.3772 2.86
148a -12.3759 153a -7.3830 3.52
150a -11.7001 157a -7.0890 9.8
151a -11.6933 158a -7.0860 5.78
144b -12.8269 154b -7.3772 4.8
145b -12.7388 153b -7.3830 1.52

48 ∆E (eV): 3.67Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 1.39
150a -11.7001 158a -7.0860 8.36
151a -11.6933 157a -7.0890 29.16
152a -11.6514 158a -7.0860 4.89
144b -12.8269 153b -7.3830 1.39
150b -11.7001 158b -7.0860 8.36
151b -11.6933 157b -7.0890 29.16
152b -11.6514 158b -7.0860 4.89

49 ∆E (eV): 3.68Osc. strength : 1.74E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 158a -7.0860 40.51
151a -11.6933 157a -7.0890 6.15
150b -11.7001 158b -7.0860 40.51
151b -11.6933 157b -7.0890 6.15

50 ∆E (eV): 3.69Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 154a -7.3772 1.95
144a -12.8269 155a -7.3332 7.27
145a -12.7388 153a -7.3830 8.82
146a -12.7322 154a -7.3772 8.43
146a -12.7322 155a -7.3332 3.08
148a -12.3759 153a -7.3830 1.1
150a -11.7001 155a -7.3332 1.03
150a -11.7001 157a -7.0890 4.08
151a -11.6933 158a -7.0860 3.56
152a -11.6514 157a -7.0890 3.57

51 ∆E (eV): 3.71Osc. strength : 1.05E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 157a -7.0890 1.23
150a -11.7001 157a -7.0890 23.64
151a -11.6933 158a -7.0860 2.84
152a -11.6514 157a -7.0890 19.81
147b -12.3793 157b -7.0890 1.23
150b -11.7001 157b -7.0890 23.64
151b -11.6933 158b -7.0860 2.84
152b -11.6514 157b -7.0890 19.81

52 ∆E (eV): 3.71Osc. strength : 5.81E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 158a -7.0860 4.12
151a -11.6933 157a -7.0890 33.96
152a -11.6514 158a -7.0860 8.42
150b -11.7001 158b -7.0860 4.12
151b -11.6933 157b -7.0890 33.96
152b -11.6514 158b -7.0860 8.42

53 ∆E (eV): 3.74Osc. strength : 1.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
149a -12.3698 158a -7.0860 1.55
151a -11.6933 158a -7.0860 42.92
152a -11.6514 157a -7.0890 1.92
149b -12.3698 158b -7.0860 1.55
151b -11.6933 158b -7.0860 42.92
152b -11.6514 157b -7.0890 1.92

54 ∆E (eV): 3.75Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 4.65
145a -12.7388 154a -7.3772 4.47
145a -12.7388 155a -7.3332 1.82
146a -12.7322 153a -7.3830 1.15
147a -12.3793 153a -7.3830 1.06
147a -12.3793 156a -7.2526 5.04
147a -12.3793 158a -7.0860 2.08
148a -12.3759 154a -7.3772 1.35
148a -12.3759 157a -7.0890 4.38
150a -11.7001 158a -7.0860 5.51

55 ∆E (eV): 3.76Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 154a -7.3772 4.01
145a -12.7388 153a -7.3830 6.72
146a -12.7322 155a -7.3332 1.83
147a -12.3793 157a -7.0890 8.35
148a -12.3759 156a -7.2526 5.23
148a -12.3759 158a -7.0860 1.33
150a -11.7001 157a -7.0890 1.33
152a -11.6514 157a -7.0890 13.72
144b -12.8269 154b -7.3772 4.01
145b -12.7388 153b -7.3830 6.72

56 ∆E (eV): 3.78Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 155a -7.3332 1.32
146a -12.7322 154a -7.3772 2.27
146a -12.7322 155a -7.3332 3.25
147a -12.3793 157a -7.0890 1.07
149a -12.3698 156a -7.2526 5.13
149a -12.3698 158a -7.0860 12.39
151a -11.6933 158a -7.0860 18.85
144b -12.8269 155b -7.3332 1.32
146b -12.7322 154b -7.3772 2.27
146b -12.7322 155b -7.3332 3.25

57 ∆E (eV): 3.86Osc. strength : 1.71E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 153a -7.3830 3.76
150a -11.7001 156a -7.2526 6.75
151a -11.6933 154a -7.3772 11.28
151a -11.6933 155a -7.3332 2.88
151a -11.6933 157a -7.0890 1.44
152a -11.6514 153a -7.3830 10.47
152a -11.6514 156a -7.2526 3.93
152a -11.6514 158a -7.0860 1.71
150b -11.7001 153b -7.3830 3.76
150b -11.7001 156b -7.2526 6.75

58 ∆E (eV): 3.95Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 154a -7.3772 1.09
144a -12.8269 157a -7.0890 12.1
145a -12.7388 153a -7.3830 1.66
145a -12.7388 156a -7.2526 16.22
145a -12.7388 158a -7.0860 4.47
146a -12.7322 157a -7.0890 3.3
148a -12.3759 160a -5.8766 1.02
152a -11.6514 159a -6.1714 1.49
144b -12.8269 154b -7.3772 1.09
144b -12.8269 157b -7.0890 12.1

59 ∆E (eV): 3.96Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 156a -7.2526 1.3
144a -12.8269 158a -7.0860 8.49
145a -12.7388 157a -7.0890 7.53
146a -12.7322 156a -7.2526 14.02
146a -12.7322 158a -7.0860 6.52
147a -12.3793 156a -7.2526 1.19
151a -11.6933 159a -6.1714 1.22
144b -12.8269 156b -7.2526 1.3
144b -12.8269 158b -7.0860 8.49
145b -12.7388 157b -7.0890 7.53

60 ∆E (eV): 3.97Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 156a -7.2526 13.99
145a -12.7388 157a -7.0890 9.2
146a -12.7322 158a -7.0860 14.73
144b -12.8269 156b -7.2526 13.99
145b -12.7388 157b -7.0890 9.2
146b -12.7322 158b -7.0860 14.73

61 ∆E (eV): 4.13Osc. strength : 4.78E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 156a -7.2526 1.43
145a -12.7388 157a -7.0890 2.28
147a -12.3793 153a -7.3830 24.54
148a -12.3759 154a -7.3772 12.25
148a -12.3759 155a -7.3332 3.59
144b -12.8269 156b -7.2526 1.43
145b -12.7388 157b -7.0890 2.28
147b -12.3793 153b -7.3830 24.54
148b -12.3759 154b -7.3772 12.25
148b -12.3759 155b -7.3332 3.59

62 ∆E (eV): 4.13Osc. strength : 1.07E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 157a -7.0890 1.47
145a -12.7388 156a -7.2526 2.28
147a -12.3793 154a -7.3772 14.78
147a -12.3793 155a -7.3332 4.35
148a -12.3759 153a -7.3830 18.66
144b -12.8269 157b -7.0890 1.47
145b -12.7388 156b -7.2526 2.28
147b -12.3793 154b -7.3772 14.78
147b -12.3793 155b -7.3332 4.35
148b -12.3759 153b -7.3830 18.66

63 ∆E (eV): 4.14Osc. strength : 5.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
146a -12.7322 156a -7.2526 1.4
146a -12.7322 158a -7.0860 2.79
149a -12.3698 154a -7.3772 15.9
149a -12.3698 155a -7.3332 23.71
146b -12.7322 156b -7.2526 1.4
146b -12.7322 158b -7.0860 2.79
149b -12.3698 154b -7.3772 15.9
149b -12.3698 155b -7.3332 23.71

64 ∆E (eV): 4.28Osc. strength : 9.75E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 153a -7.3830 1.32
147a -12.3793 154a -7.3772 15.83
148a -12.3759 153a -7.3830 12.3
148a -12.3759 156a -7.2526 3.44
149a -12.3698 153a -7.3830 12.17
145b -12.7388 153b -7.3830 1.32
147b -12.3793 154b -7.3772 15.83
148b -12.3759 153b -7.3830 12.3
148b -12.3759 156b -7.2526 3.44
149b -12.3698 153b -7.3830 12.17

65 ∆E (eV): 4.30Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 154a -7.3772 7.35
147a -12.3793 155a -7.3332 3.73
147a -12.3793 157a -7.0890 1.5
148a -12.3759 153a -7.3830 12.51
148a -12.3759 160a -5.8766 1.85
149a -12.3698 153a -7.3830 4.52
152a -11.6514 159a -6.1714 5.66
147b -12.3793 154b -7.3772 7.35
147b -12.3793 155b -7.3332 3.73
147b -12.3793 157b -7.0890 1.5

66 ∆E (eV): 4.32Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 153a -7.3830 9.49
148a -12.3759 154a -7.3772 11.58
148a -12.3759 157a -7.0890 1.56
149a -12.3698 154a -7.3772 10.47
149a -12.3698 155a -7.3332 4.59
151a -11.6933 159a -6.1714 1.62
152a -11.6514 160a -5.8766 1.01
147b -12.3793 153b -7.3830 9.49
148b -12.3759 154b -7.3772 11.58
148b -12.3759 157b -7.0890 1.56

67 ∆E (eV): 4.33Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 153a -7.3830 1.8
147a -12.3793 154a -7.3772 3.14
148a -12.3759 153a -7.3830 2.21
149a -12.3698 153a -7.3830 36.42
151a -11.6933 153a -7.3830 1.81
145b -12.7388 153b -7.3830 1.8
147b -12.3793 154b -7.3772 3.14
148b -12.3759 153b -7.3830 2.21
149b -12.3698 153b -7.3830 36.42
151b -11.6933 153b -7.3830 1.81

68 ∆E (eV): 4.33Osc. strength : 8.25E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 1.42
145a -12.7388 154a -7.3772 1.85
147a -12.3793 153a -7.3830 14.18
147a -12.3793 156a -7.2526 4.46
148a -12.3759 154a -7.3772 20.35
149a -12.3698 154a -7.3772 1.48
149a -12.3698 155a -7.3332 1.51
144b -12.8269 153b -7.3830 1.42
145b -12.7388 154b -7.3772 1.85
147b -12.3793 153b -7.3830 14.18

69 ∆E (eV): 4.33Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 154a -7.3772 1.42
147a -12.3793 153a -7.3830 9.65
148a -12.3759 154a -7.3772 6.7
148a -12.3759 155a -7.3332 2.34
149a -12.3698 154a -7.3772 15.06
149a -12.3698 155a -7.3332 6.75
151a -11.6933 159a -6.1714 1.35
145b -12.7388 154b -7.3772 1.42
147b -12.3793 153b -7.3830 9.65
148b -12.3759 154b -7.3772 6.7

70 ∆E (eV): 4.34Osc. strength : 2.13E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
146a -12.7322 155a -7.3332 2.01
147a -12.3793 154a -7.3772 2.75
148a -12.3759 153a -7.3830 7.66
148a -12.3759 156a -7.2526 1.02
149a -12.3698 153a -7.3830 24.44
149a -12.3698 156a -7.2526 7.01
146b -12.7322 155b -7.3332 2.01
147b -12.3793 154b -7.3772 2.75
148b -12.3759 153b -7.3830 7.66
148b -12.3759 156b -7.2526 1.02

71 ∆E (eV): 4.34Osc. strength : 2.64E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 1.25
147a -12.3793 156a -7.2526 7.08
148a -12.3759 155a -7.3332 2.1
148a -12.3759 157a -7.0890 2.02
149a -12.3698 154a -7.3772 22.42
149a -12.3698 155a -7.3332 10.69
144b -12.8269 153b -7.3830 1.25
147b -12.3793 156b -7.2526 7.08
148b -12.3759 155b -7.3332 2.1
148b -12.3759 157b -7.0890 2.02

72 ∆E (eV): 4.35Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 158a -7.0860 1.4
148a -12.3759 154a -7.3772 4.55
148a -12.3759 155a -7.3332 22.22
149a -12.3698 154a -7.3772 2
149a -12.3698 159a -6.1714 1.07
149a -12.3698 161a -5.8575 1.62
151a -11.6933 159a -6.1714 4.62
151a -11.6933 161a -5.8575 2.26
147b -12.3793 158b -7.0860 1.4
148b -12.3759 154b -7.3772 4.55

73 ∆E (eV): 4.36Osc. strength : 2.42E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 154a -7.3772 5.2
147a -12.3793 155a -7.3332 25.44
149a -12.3698 153a -7.3830 6.23
149a -12.3698 156a -7.2526 4.58
149a -12.3698 158a -7.0860 3.17
147b -12.3793 154b -7.3772 5.2
147b -12.3793 155b -7.3332 25.44
149b -12.3698 153b -7.3830 6.23
149b -12.3698 156b -7.2526 4.58
149b -12.3698 158b -7.0860 3.17

74 ∆E (eV): 4.36Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
146a -12.7322 155a -7.3332 2.07
147a -12.3793 154a -7.3772 15.09
147a -12.3793 155a -7.3332 21.38
152a -11.6514 155a -7.3332 1.03
152a -11.6514 159a -6.1714 3.59
146b -12.7322 155b -7.3332 2.07
147b -12.3793 154b -7.3772 15.09
147b -12.3793 155b -7.3332 21.38
152b -11.6514 155b -7.3332 1.03
152b -11.6514 159b -6.1714 3.59

75 ∆E (eV): 4.40Osc. strength : 2.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
146a -12.7322 154a -7.3772 1.36
146a -12.7322 155a -7.3332 4.61
147a -12.3793 155a -7.3332 13.94
147a -12.3793 157a -7.0890 1.1
148a -12.3759 153a -7.3830 3.56
148a -12.3759 156a -7.2526 2.17
149a -12.3698 153a -7.3830 3.88
149a -12.3698 156a -7.2526 10.63
149a -12.3698 158a -7.0860 4.41
146b -12.7322 154b -7.3772 1.36

76 ∆E (eV): 4.40Osc. strength : 5.98E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 1.47
145a -12.7388 154a -7.3772 2.2
147a -12.3793 153a -7.3830 5.83
147a -12.3793 156a -7.2526 11.89
147a -12.3793 158a -7.0860 1.11
148a -12.3759 154a -7.3772 4.87
148a -12.3759 155a -7.3332 4.62
148a -12.3759 157a -7.0890 3.3
149a -12.3698 154a -7.3772 6.78
149a -12.3698 155a -7.3332 4.46

77 ∆E (eV): 4.41Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 155a -7.3332 11.02
148a -12.3759 153a -7.3830 5.91
148a -12.3759 160a -5.8766 1.44
149a -12.3698 153a -7.3830 2.11
149a -12.3698 156a -7.2526 1.17
152a -11.6514 159a -6.1714 18.25
152a -11.6514 161a -5.8575 1
147b -12.3793 155b -7.3332 11.02
148b -12.3759 153b -7.3830 5.91
148b -12.3759 160b -5.8766 1.44

78 ∆E (eV): 4.42Osc. strength : 4.29E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 156a -7.2526 2.98
148a -12.3759 154a -7.3772 6.84
148a -12.3759 155a -7.3332 35.52
147b -12.3793 156b -7.2526 2.98
148b -12.3759 154b -7.3772 6.84
148b -12.3759 155b -7.3332 35.52

79 ∆E (eV): 4.42Osc. strength : 3.47E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 154a -7.3772 1.24
144a -12.8269 155a -7.3332 1.61
145a -12.7388 153a -7.3830 7.5
146a -12.7322 154a -7.3772 3.47
147a -12.3793 154a -7.3772 5.8
147a -12.3793 157a -7.0890 5.66
148a -12.3759 153a -7.3830 1.52
148a -12.3759 156a -7.2526 15.11
148a -12.3759 158a -7.0860 1.35
149a -12.3698 156a -7.2526 1.4

80 ∆E (eV): 4.43Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 156a -7.2526 2.23
148a -12.3759 154a -7.3772 5.92
148a -12.3759 155a -7.3332 9.93
149a -12.3698 154a -7.3772 1.8
149a -12.3698 155a -7.3332 1.22
149a -12.3698 161a -5.8575 1.59
151a -11.6933 159a -6.1714 17.39
151a -11.6933 161a -5.8575 1.37
152a -11.6514 160a -5.8766 1.36
147b -12.3793 156b -7.2526 2.23

81 ∆E (eV): 4.47Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
142a -14.1732 157a -7.0890 1.15
147a -12.3793 158a -7.0860 1.82
147a -12.3793 160a -5.8766 2.89
148a -12.3759 155a -7.3332 5.04
148a -12.3759 159a -6.1714 5.34
149a -12.3698 154a -7.3772 1.68
149a -12.3698 155a -7.3332 1.01
149a -12.3698 157a -7.0890 1.35
149a -12.3698 159a -6.1714 1.28
149a -12.3698 161a -5.8575 1.47

82 ∆E (eV): 4.48Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
148a -12.3759 156a -7.2526 2.58
150a -11.7001 159a -6.1714 35.41
152a -11.6514 159a -6.1714 3.96
148b -12.3759 156b -7.2526 2.58
150b -11.7001 159b -6.1714 35.41
152b -11.6514 159b -6.1714 3.96

83 ∆E (eV): 4.52Osc. strength : 3.54E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
150a -11.7001 159a -6.1714 21.92
152a -11.6514 159a -6.1714 24.62
150b -11.7001 159b -6.1714 21.92
152b -11.6514 159b -6.1714 24.62

84 ∆E (eV): 4.55Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 156a -7.2526 1.19
149a -12.3698 153a -7.3830 1.34
149a -12.3698 156a -7.2526 24.71
149a -12.3698 158a -7.0860 12.73
152a -11.6514 159a -6.1714 4.61
145b -12.7388 156b -7.2526 1.19
149b -12.3698 153b -7.3830 1.34
149b -12.3698 156b -7.2526 24.71
149b -12.3698 158b -7.0860 12.73
152b -11.6514 159b -6.1714 4.61

85 ∆E (eV): 4.56Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
146a -12.7322 156a -7.2526 1.2
147a -12.3793 156a -7.2526 20.61
147a -12.3793 158a -7.0860 1.3
148a -12.3759 157a -7.0890 14.29
151a -11.6933 159a -6.1714 5.03
146b -12.7322 156b -7.2526 1.2
147b -12.3793 156b -7.2526 20.61
147b -12.3793 158b -7.0860 1.3
148b -12.3759 157b -7.0890 14.29
151b -11.6933 159b -6.1714 5.03

86 ∆E (eV): 4.56Osc. strength : 3.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 153a -7.3830 1.59
146a -12.7322 155a -7.3332 1.59
149a -12.3698 156a -7.2526 7.62
149a -12.3698 158a -7.0860 8
150a -11.7001 159a -6.1714 13.93
152a -11.6514 159a -6.1714 12.67
145b -12.7388 153b -7.3830 1.59
146b -12.7322 155b -7.3332 1.59
149b -12.3698 156b -7.2526 7.62
149b -12.3698 158b -7.0860 8

87 ∆E (eV): 4.57Osc. strength : 2.01E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
146a -12.7322 155a -7.3332 1.41
147a -12.3793 157a -7.0890 2.96
149a -12.3698 156a -7.2526 10.48
149a -12.3698 158a -7.0860 11.29
150a -11.7001 159a -6.1714 10
152a -11.6514 159a -6.1714 8.06
146b -12.7322 155b -7.3332 1.41
147b -12.3793 157b -7.0890 2.96
149b -12.3698 156b -7.2526 10.48
149b -12.3698 158b -7.0860 11.29

88 ∆E (eV): 4.57Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 157a -7.0890 14.33
148a -12.3759 156a -7.2526 25.34
148a -12.3759 158a -7.0860 1.85
150a -11.7001 159a -6.1714 5.01
147b -12.3793 157b -7.0890 14.33
148b -12.3759 156b -7.2526 25.34
148b -12.3759 158b -7.0860 1.85
150b -11.7001 159b -6.1714 5.01

89 ∆E (eV): 4.58Osc. strength : 2.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 1.23
145a -12.7388 154a -7.3772 3.23
147a -12.3793 156a -7.2526 12.01
147a -12.3793 158a -7.0860 2.08
148a -12.3759 157a -7.0890 9.93
151a -11.6933 159a -6.1714 16.93
144b -12.8269 153b -7.3830 1.23
145b -12.7388 154b -7.3772 3.23
147b -12.3793 156b -7.2526 12.01
147b -12.3793 158b -7.0860 2.08

90 ∆E (eV): 4.59Osc. strength : 1.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 156a -7.2526 6.54
147a -12.3793 158a -7.0860 1.67
148a -12.3759 157a -7.0890 9.18
149a -12.3698 155a -7.3332 1.37
151a -11.6933 159a -6.1714 28.65
147b -12.3793 156b -7.2526 6.54
147b -12.3793 158b -7.0860 1.67
148b -12.3759 157b -7.0890 9.18
149b -12.3698 155b -7.3332 1.37
151b -11.6933 159b -6.1714 28.65

91 ∆E (eV): 4.59Osc. strength : 8.44E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
147a -12.3793 157a -7.0890 21.18
148a -12.3759 156a -7.2526 17.74
148a -12.3759 158a -7.0860 2.21
149a -12.3698 156a -7.2526 2.15
149a -12.3698 158a -7.0860 3.52
147b -12.3793 157b -7.0890 21.18
148b -12.3759 156b -7.2526 17.74
148b -12.3759 158b -7.0860 2.21
149b -12.3698 156b -7.2526 2.15
149b -12.3698 158b -7.0860 3.52

92 ∆E (eV): 4.64Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
143a -14.1599 155a -7.3332 1.04
146a -12.7322 159a -6.1714 1.03
147a -12.3793 157a -7.0890 2
147a -12.3793 159a -6.1714 5.08
148a -12.3759 158a -7.0860 3.16
148a -12.3759 160a -5.8766 1.08
149a -12.3698 156a -7.2526 2.62
149a -12.3698 158a -7.0860 1.08
150a -11.7001 159a -6.1714 1.6
150a -11.7001 161a -5.8575 1.61

93 ∆E (eV): 4.64Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
142a -14.1732 155a -7.3332 1.32
144a -12.8269 160a -5.8766 1.14
147a -12.3793 156a -7.2526 3.24
148a -12.3759 157a -7.0890 1.12
148a -12.3759 159a -6.1714 1.21
149a -12.3698 157a -7.0890 5.65
149a -12.3698 159a -6.1714 3.73
150a -11.7001 160a -5.8766 6.05
151a -11.6933 159a -6.1714 7.56
151a -11.6933 161a -5.8575 2.9

94 ∆E (eV): 4.67Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 155a -7.3332 2.42
146a -12.7322 153a -7.3830 13.35
147a -12.3793 158a -7.0860 4.16
148a -12.3759 157a -7.0890 2.21
149a -12.3698 157a -7.0890 11.56
151a -11.6933 159a -6.1714 4.42
145b -12.7388 155b -7.3332 2.42
146b -12.7322 153b -7.3830 13.35
147b -12.3793 158b -7.0860 4.16
148b -12.3759 157b -7.0890 2.21

95 ∆E (eV): 4.67Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 153a -7.3830 4.3
146a -12.7322 154a -7.3772 11.4
146a -12.7322 155a -7.3332 4.16
147a -12.3793 157a -7.0890 1.7
148a -12.3759 158a -7.0860 13.52
152a -11.6514 159a -6.1714 1.86
145b -12.7388 153b -7.3830 4.3
146b -12.7322 154b -7.3772 11.4
146b -12.7322 155b -7.3332 4.16
147b -12.3793 157b -7.0890 1.7

96 ∆E (eV): 4.67Osc. strength : 1.12E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
146a -12.7322 153a -7.3830 16.54
149a -12.3698 157a -7.0890 29.56
146b -12.7322 153b -7.3830 16.54
149b -12.3698 157b -7.0890 29.56

97 ∆E (eV): 4.68Osc. strength : 3.51E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 153a -7.3830 9.35
146a -12.7322 154a -7.3772 12.14
146a -12.7322 155a -7.3332 1.37
147a -12.3793 157a -7.0890 3.99
148a -12.3759 158a -7.0860 17.7
145b -12.7388 153b -7.3830 9.35
146b -12.7322 154b -7.3772 12.14
146b -12.7322 155b -7.3332 1.37
147b -12.3793 157b -7.0890 3.99
148b -12.3759 158b -7.0860 17.7

98 ∆E (eV): 4.68Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 154a -7.3772 8.64
146a -12.7322 153a -7.3830 17.43
147a -12.3793 158a -7.0860 13.51
148a -12.3759 157a -7.0890 3.03
152a -11.6514 160a -5.8766 2.17
145b -12.7388 154b -7.3772 8.64
146b -12.7322 153b -7.3830 17.43
147b -12.3793 158b -7.0860 13.51
148b -12.3759 157b -7.0890 3.03
152b -11.6514 160b -5.8766 2.17

99 ∆E (eV): 4.68Osc. strength : 1.69E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 154a -7.3772 6.6
146a -12.7322 153a -7.3830 2.11
147a -12.3793 158a -7.0860 30.14
148a -12.3759 157a -7.0890 5.16
149a -12.3698 157a -7.0890 2.15
145b -12.7388 154b -7.3772 6.6
146b -12.7322 153b -7.3830 2.11
147b -12.3793 158b -7.0860 30.14
148b -12.3759 157b -7.0890 5.16
149b -12.3698 157b -7.0890 2.15

100 ∆E (eV): 4.69Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
146a -12.7322 153a -7.3830 3.27
146a -12.7322 158a -7.0860 1.7
147a -12.3793 158a -7.0860 11.86
148a -12.3759 157a -7.0890 1.03
149a -12.3698 157a -7.0890 20.75
146b -12.7322 153b -7.3830 3.27
146b -12.7322 158b -7.0860 1.7
147b -12.3793 158b -7.0860 11.86
148b -12.3759 157b -7.0890 1.03
149b -12.3698 157b -7.0890 20.75

101 ∆E (eV): 4.70Osc. strength : 8.73E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 154a -7.3772 3.84
146a -12.7322 153a -7.3830 21.34
147a -12.3793 158a -7.0860 6.55
149a -12.3698 157a -7.0890 14.35
145b -12.7388 154b -7.3772 3.84
146b -12.7322 153b -7.3830 21.34
147b -12.3793 158b -7.0860 6.55
149b -12.3698 157b -7.0890 14.35

102 ∆E (eV): 4.70Osc. strength : 1.05E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 154a -7.3772 1.32
145a -12.7388 153a -7.3830 4.78
146a -12.7322 154a -7.3772 11.48
146a -12.7322 155a -7.3332 6.92
147a -12.3793 157a -7.0890 3.99
148a -12.3759 158a -7.0860 19.38
144b -12.8269 154b -7.3772 1.32
145b -12.7388 153b -7.3830 4.78
146b -12.7322 154b -7.3772 11.48
146b -12.7322 155b -7.3332 6.92

103 ∆E (eV): 4.71Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
145a -12.7388 153a -7.3830 5.38
146a -12.7322 154a -7.3772 10.63
146a -12.7322 155a -7.3332 3.81
147a -12.3793 157a -7.0890 3.74
148a -12.3759 158a -7.0860 19.07
152a -11.6514 161a -5.8575 2.31
145b -12.7388 153b -7.3830 5.38
146b -12.7322 154b -7.3772 10.63
146b -12.7322 155b -7.3332 3.81
147b -12.3793 157b -7.0890 3.74

104 ∆E (eV): 4.72Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 9.96
145a -12.7388 154a -7.3772 11.32
145a -12.7388 155a -7.3332 4.2
146a -12.7322 153a -7.3830 3.17
147a -12.3793 158a -7.0860 2.68
148a -12.3759 157a -7.0890 1.54
149a -12.3698 157a -7.0890 3.27
150a -11.7001 160a -5.8766 2.97
152a -11.6514 160a -5.8766 3.72
144b -12.8269 153b -7.3830 9.96

105 ∆E (eV): 4.72Osc. strength : 1.22E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 13.21
145a -12.7388 154a -7.3772 18.19
145a -12.7388 155a -7.3332 6.62
146a -12.7322 153a -7.3830 2.39
147a -12.3793 158a -7.0860 2.6
148a -12.3759 157a -7.0890 2.28
144b -12.8269 153b -7.3830 13.21
145b -12.7388 154b -7.3772 18.19
145b -12.7388 155b -7.3332 6.62
146b -12.7322 153b -7.3830 2.39

106 ∆E (eV): 4.73Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
142a -14.1732 153a -7.3830 1.69
144a -12.8269 154a -7.3772 17.12
144a -12.8269 155a -7.3332 4.1
145a -12.7388 153a -7.3830 4.8
146a -12.7322 154a -7.3772 5.49
146a -12.7322 155a -7.3332 3.18
150a -11.7001 159a -6.1714 1.68
150a -11.7001 161a -5.8575 1.76
142b -14.1732 153b -7.3830 1.69
144b -12.8269 154b -7.3772 17.12

107 ∆E (eV): 4.73Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 13.23
145a -12.7388 155a -7.3332 22.68
149a -12.3698 157a -7.0890 1.15
151a -11.6933 161a -5.8575 1.68
152a -11.6514 160a -5.8766 1.42
144b -12.8269 153b -7.3830 13.23
145b -12.7388 155b -7.3332 22.68
149b -12.3698 157b -7.0890 1.15
151b -11.6933 161b -5.8575 1.68
152b -11.6514 160b -5.8766 1.42

108 ∆E (eV): 4.74Osc. strength : 1.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 154a -7.3772 21.26
144a -12.8269 155a -7.3332 3.32
145a -12.7388 153a -7.3830 9.25
146a -12.7322 154a -7.3772 7.07
146a -12.7322 155a -7.3332 5.43
144b -12.8269 154b -7.3772 21.26
144b -12.8269 155b -7.3332 3.32
145b -12.7388 153b -7.3830 9.25
146b -12.7322 154b -7.3772 7.07
146b -12.7322 155b -7.3332 5.43

109 ∆E (eV): 4.74Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
138a -14.4530 153a -7.3830 1.49
140a -14.3527 155a -7.3332 1.37
141a -14.2202 153a -7.3830 1.8
143a -14.1599 154a -7.3772 2.06
144a -12.8269 154a -7.3772 2.21
145a -12.7388 153a -7.3830 2.82
146a -12.7322 154a -7.3772 1.26
146a -12.7322 159a -6.1714 2.67
146a -12.7322 161a -5.8575 1.22
147a -12.3793 161a -5.8575 1.03

110 ∆E (eV): 4.75Osc. strength : 1.99E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
144a -12.8269 153a -7.3830 13.58
145a -12.7388 155a -7.3332 33.46
150a -11.7001 160a -5.8766 1.02
144b -12.8269 153b -7.3830 13.58
145b -12.7388 155b -7.3332 33.46
150b -11.7001 160b -5.8766 1.02

111 ∆E (eV): 4.75Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
139a -14.3643 155a -7.3332 1.8
143a -14.1599 156a -7.2526 1.17
145a -12.7388 154a -7.3772 1.88
145a -12.7388 155a -7.3332 8.74
145a -12.7388 159a -6.1714 2.78
146a -12.7322 153a -7.3830 2.4
147a -12.3793 158a -7.0860 1.53
150a -11.7001 160a -5.8766 12.34
151a -11.6933 159a -6.1714 1.88
139b -14.3643 155b -7.3332 1.8

112 ∆E (eV): 4.76Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
140a -14.3527 153a -7.3830 1.82
143a -14.1599 153a -7.3830 2.32
144a -12.8269 153a -7.3830 3.42
144a -12.8269 156a -7.2526 2.47
145a -12.7388 154a -7.3772