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sfBSE/output/H2/BSE/h2_bse_47.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000102 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.546201 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 5.2912331513
------------------
Nuclear repulsion energy = 0.1889918610
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.084 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8303626701 | -0.4133089675 | 1.000000 |
| 2 | -0.8785789321 | -0.4093958285 | 0.065955 |
| 3 | -0.9398734752 | -0.4838116050 | 0.075046 |
| 4 | -0.9848503005 | -0.5604446792 | 0.043596 |
| 5 | -0.9974242965 | -0.5977609694 | 0.017939 |
| 6 | -0.9997285841 | -0.6130519860 | 0.006873 |
| 7 | -1.0001080350 | -0.6193508280 | 0.002677 |
| 8 | -1.0001696145 | -0.6219744066 | 0.001140 |
| 9 | -1.0001796693 | -0.6230689249 | 0.000480 |
| 10 | -1.0001813250 | -0.6235244946 | 0.000201 |
| 11 | -1.0001815995 | -0.6237135391 | 0.000083 |
| 12 | -1.0001816452 | -0.6237917693 | 0.000035 |
| 13 | -1.0001816528 | -0.6238240696 | 0.000014 |
| 14 | -1.0001816541 | -0.6238373824 | 0.000006 |
| 15 | -1.0001816543 | -0.6238428619 | 0.000002 |
| 16 | -1.0001816543 | -0.6238451147 | 0.000001 |
| 17 | -1.0001816543 | -0.6238460403 | 0.000000 |
| 18 | -1.0001816543 | -0.6238464203 | 0.000000 |
| 19 | -1.0001816543 | -0.6238465762 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3786087642 au
One-electron a energy: -0.6893043821 au
One-electron b energy: -0.6893043821 au
Kinetic energy: 0.9974126930 au
Kinetic a energy: 0.4987063465 au
Kinetic b energy: 0.4987063465 au
Potential energy: -2.3760214572 au
Potential a energy: -1.1880107286 au
Potential b energy: -1.1880107286 au
-------------------------------------------------
Two-electron energy: 0.1894352489 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1894352489 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8132818251 au
Hartree aa energy: 0.3119232881 au
Hartree ab energy: 0.1894352489 au
Hartree bb energy: 0.3119232881 au
Exchange energy: -0.6238465762 au
Exchange a energy: -0.3119232881 au
Exchange b energy: -0.3119232881 au
-------------------------------------------------
Electronic energy: -1.1891735153 au
Nuclear repulsion: 0.1889918610 au
UHF energy: -1.0001816543 au
-------------------------------------------------
UHF HOMO a energy: -13.602132 eV
UHF LUMO a energy: 1.339753 eV
UHF HOMOa-LUMOa gap: 14.941885 eV
-------------------------------------------------
UHF HOMO b energy: -13.602132 eV
UHF LUMO b energy: 1.339753 eV
UHF HOMOb-LUMOb gap : 14.941885 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.227666
<S**2> (exact) : 0.000000
<S**2> : 0.990624
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 -0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.01856401 0.73163825 0.05936252 -0.01034437 -0.16208080
2 -0.00190137 0.02059080 -0.00853150 0.37980957 -0.04375167
3 -0.00702019 -0.77646665 -0.01884103 -3.12809152 0.23995645
4 -0.00186146 0.88170072 0.29937551 1.96100678 -0.12108308
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00001470 -0.00268611 0.03498919 -0.06896746 0.42086374
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00077517 0.00966593 -0.13499785 0.25087399 -1.53629301
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00118074 -0.00478531 0.07356554 -0.13047686 0.84216632
14 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00003913 0.00881369 -0.00389860 0.02677193 -0.00590137
20 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00087154 0.07824538 0.01053756 0.33750860 -0.01016373
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00014958 -0.00174212 0.02195800 -0.04490663 0.27274354
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00015912 -0.00391610 0.05192032 -0.10065792 0.61312647
36 1.00942440 -0.09933053 -0.09448312 0.02588561 -0.12682569
37 -0.00504075 0.00616216 -0.25398963 0.00554527 -0.04619997
38 -0.00702912 -0.08430312 2.68972183 0.01815247 0.19473215
39 -0.00236149 -0.02136270 -2.11402978 -0.28131247 0.00247221
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00041579 -0.00497020 -0.05495142 0.04407886 -0.50782491
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00150730 0.01270995 0.19742033 -0.16977987 1.83506209
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00072443 -0.01683441 -0.11066942 0.08771729 -1.08775941
49 0.00071619 0.00047795 -0.02421627 -0.00173149 0.00033424
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00071619 0.00047795 -0.02421627 -0.00173149 0.00033424
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00069063 0.00173717 -0.02476418 0.00484800 -0.00444688
55 0.00078722 0.01134488 -0.28542368 0.01700888 -0.03716357
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00078722 0.01134488 -0.28542368 0.01700888 -0.03716357
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00090472 0.00704531 -0.28220049 -0.01229375 -0.01234707
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00026778 -0.00314404 -0.03565528 0.02761889 -0.32843472
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00061360 -0.00651418 -0.07994409 0.06529024 -0.73701404
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07671606
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10522519
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71459504
4 0.00000000 0.00000000 0.00000000 0.00000000 0.63044524
5 0.12488754 -0.25973949 0.09952311 0.73261683 0.00000000
6 -0.25973949 -0.12488754 0.73261683 -0.09952311 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.61193903
8 -0.45512581 0.94656474 -0.36245196 -2.66810794 0.00000000
9 0.94656474 0.45512581 -2.66810794 0.36245196 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.22599937
11 0.22688586 -0.47187426 0.19621405 1.44438525 0.00000000
12 -0.47187426 -0.22688586 1.44438525 -0.19621405 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.32840585
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00056026
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00095189 0.00197972 0.00011570 0.00085172 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00056026
18 0.00197972 0.00095189 0.00085172 -0.00011570 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01021396
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08715392
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00422811 -0.00879357 -0.00052212 -0.00384350 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08715392
24 -0.00879357 -0.00422811 -0.00384350 0.00052212 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03838820
26 0.18268372 -0.37994323 0.14510380 1.06814872 0.00000000
27 -0.16991578 -0.08169864 0.47769063 -0.06489239 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
29 0.08169864 -0.16991578 0.06489239 0.47769063 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08210552 -0.17076200 0.06484542 0.47734488 0.00000000
32 -0.37994323 -0.18268372 1.06814872 -0.14510380 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.39789439
34 -0.17076200 -0.08210552 0.47734488 -0.06484542 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.88638059
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12725731
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12095000
38 0.00000000 0.00000000 0.00000000 0.00000000 0.78847323
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.63736211
40 0.30027824 -0.62451478 -0.03038222 -0.22365183 0.00000000
41 -0.62451478 -0.30027824 -0.22365183 0.03038222 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.44642350
43 -1.08424663 2.25500205 0.10933686 0.80485854 0.00000000
44 2.25500205 1.08424663 0.80485854 -0.10933686 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.60282042
46 0.60897718 -1.26654282 -0.06892792 -0.50739728 0.00000000
47 -1.26654282 -0.60897718 -0.50739728 0.06892792 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.05776012
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021651
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00035576 -0.00073989 0.00034057 0.00250703 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021651
53 -0.00073989 -0.00035576 0.00250703 -0.00034057 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01272474
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10456963
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00162307 0.00337565 -0.00157751 -0.01161249 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10456963
59 0.00337565 0.00162307 -0.01161249 0.00157751 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03916867
61 0.43715989 -0.90919946 -0.04401089 -0.32397617 0.00000000
62 -0.40660636 -0.19550385 -0.14488655 0.01968227 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
64 0.19550385 -0.40660636 -0.01968227 -0.14488655 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.19566136 -0.40693395 -0.01953912 -0.14383280 0.00000000
67 -0.90919946 -0.43715989 -0.32397617 0.04401089 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28971289
69 -0.40693395 -0.19566136 -0.14383280 0.01953912 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.64317085
11 12 13 14 15
1 1.06626063 2.79812164 0.00000000 0.00000000 0.23339707
2 0.41694867 1.22113311 0.00000000 0.00000000 0.06759358
3 -2.29655955 -6.31434421 0.00000000 0.00000000 -0.44824600
4 0.06730343 0.65568530 0.00000000 0.00000000 -0.07979254
5 0.00000000 0.00000000 0.62136476 -0.46258371 0.00000000
6 0.00000000 0.00000000 -0.46258371 -0.62136476 0.00000000
7 0.00612360 -0.01302995 0.00000000 0.00000000 0.77430536
8 0.00000000 0.00000000 -2.34161626 1.74324908 0.00000000
9 0.00000000 0.00000000 1.74324908 2.34161626 0.00000000
10 -0.01035564 0.04498523 0.00000000 0.00000000 -2.94985000
11 0.00000000 0.00000000 0.39784974 -0.29618482 0.00000000
12 0.00000000 0.00000000 -0.29618482 -0.39784974 0.00000000
13 0.03428914 0.03674791 0.00000000 0.00000000 0.41296916
14 0.01773494 0.06021690 0.00000000 0.00000000 0.03072877
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.01238464 0.00921992 0.00000000
17 0.01773494 0.06021690 0.00000000 0.00000000 0.03072877
18 0.00000000 0.00000000 0.00921992 0.01238464 0.00000000
19 0.03444838 0.05551508 0.00000000 0.00000000 -0.04168546
20 0.37972190 0.93181431 0.00000000 0.00000000 -0.08497320
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.07754368 -0.05772848 0.00000000
23 0.37972190 0.93181431 0.00000000 0.00000000 -0.08497320
24 0.00000000 0.00000000 -0.05772848 -0.07754368 0.00000000
25 0.29397666 0.95649081 0.00000000 0.00000000 0.38514135
26 0.00000000 0.00000000 0.91916783 -0.68428739 0.00000000
27 0.00000000 0.00000000 -0.30602262 -0.41106435 0.00000000
28 0.00665122 -0.01047434 0.00000000 0.00000000 0.50773417
29 0.00000000 0.00000000 0.41106435 -0.30602262 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.41289513 -0.30738557 0.00000000
32 0.00000000 0.00000000 -0.68428739 -0.91916783 0.00000000
33 0.00665122 -0.01047434 0.00000000 0.00000000 0.50773417
34 0.00000000 0.00000000 -0.30738557 -0.41289513 0.00000000
35 0.00733402 -0.02068675 0.00000000 0.00000000 1.14590623
36 2.71594948 -1.01830817 0.00000000 0.00000000 0.11282128
37 1.21714783 -0.50338183 0.00000000 0.00000000 0.12885673
38 -6.34724723 2.46327797 0.00000000 0.00000000 -0.42341289
39 0.66501223 -0.41374921 0.00000000 0.00000000 0.11632399
40 0.00000000 0.00000000 1.67515412 -1.24709199 0.00000000
41 0.00000000 0.00000000 -1.24709199 -1.67515412 0.00000000
42 0.01163668 0.00791955 0.00000000 0.00000000 -1.83591844
43 0.00000000 0.00000000 -6.35869574 4.73382026 0.00000000
44 0.00000000 0.00000000 4.73382026 6.35869574 0.00000000
45 -0.05044946 -0.04319298 0.00000000 0.00000000 6.98779781
46 0.00000000 0.00000000 1.20176845 -0.89467338 0.00000000
47 0.00000000 0.00000000 -0.89467338 -1.20176845 0.00000000
48 -0.03373399 0.02418061 0.00000000 0.00000000 -1.32289293
49 0.05469423 -0.02598016 0.00000000 0.00000000 0.00802946
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00503377 -0.00374746 0.00000000
52 0.05469423 -0.02598016 0.00000000 0.00000000 0.00802946
53 0.00000000 0.00000000 -0.00374746 -0.00503377 0.00000000
54 0.06205149 -0.00819196 0.00000000 0.00000000 -0.01469297
55 0.92293368 -0.31108008 0.00000000 0.00000000 -0.00627892
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.03272643 0.02436365 0.00000000
58 0.92293368 -0.31108008 0.00000000 0.00000000 -0.00627892
59 0.00000000 0.00000000 0.02436365 0.03272643 0.00000000
60 0.88406513 -0.40743691 0.00000000 0.00000000 0.14550632
61 0.00000000 0.00000000 2.47624184 -1.84347298 0.00000000
62 0.00000000 0.00000000 -0.82442618 -1.10740902 0.00000000
63 0.00727847 0.00181198 0.00000000 0.00000000 -1.21086272
64 0.00000000 0.00000000 1.10740902 -0.82442618 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 1.10805603 -0.82490786 0.00000000
67 0.00000000 0.00000000 -1.84347298 -2.47624184 0.00000000
68 0.00727847 0.00181198 0.00000000 0.00000000 -1.21086272
69 0.00000000 0.00000000 -0.82490786 -1.10805603 0.00000000
70 0.01914608 0.01203144 0.00000000 0.00000000 -2.71078227
16 17 18 19 20
1 0.00000000 0.00000000 0.09009528 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.16896213 0.00000000 0.00000000
3 0.00000000 0.00000000 0.17245797 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.24214820 0.00000000 0.00000000
5 -0.39271038 -2.07783423 0.00000000 0.00000000 0.00000000
6 -2.07783423 0.39271038 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.79461004 0.00000000 0.00000000
8 1.48388333 7.85124027 0.00000000 0.00000000 0.00000000
9 7.85124027 -1.48388333 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.76309109 0.00000000 0.00000000
11 -0.27689925 -1.46507647 0.00000000 0.00000000 0.00000000
12 -1.46507647 0.27689925 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -1.33266316 0.00000000 0.00000000
14 0.00000000 0.00000000 0.02612749 -0.00201956 -0.00000396
15 0.00000000 0.00000000 0.00000000 0.00000457 -0.00233199
16 -0.00144334 -0.00763671 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02612749 0.00201956 0.00000396
18 -0.00763671 0.00144334 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.02679052 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.10921546 0.01410471 0.00002762
21 0.00000000 0.00000000 0.00000000 -0.00003190 0.01628672
22 0.00939755 0.04972254 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.10921546 -0.01410471 -0.00002762
24 0.04972254 -0.00939755 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.24739986 0.00000000 0.00000000
26 -0.57969917 -3.06719363 0.00000000 0.00000000 0.00000000
27 -1.37169069 0.25924935 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.18663917 0.00002513 0.00000005
29 -0.25924935 -1.37169069 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000006 0.00002901
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.00942440 0.09933053 0.09448312 -0.02588561 0.12682569
2 0.00504075 -0.00616216 0.25398963 -0.00554527 0.04619997
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61 62 63 64 65
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59 0.00000000 -0.01250142 0.00406531 0.00000000 0.00095345
60 -0.28893600 0.00000000 0.00000000 -0.85027116 0.00000000
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66 67 68 69 70
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3 0.00000000 0.70329286 -0.72804229 32.55848201 31.49998620
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31 0.13510644 -0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00000000 -5.01151738 -0.10793240 0.00406711 -0.02850273
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37 -0.00000000 -0.96262755 0.01851557 25.52443441 -27.04103012
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51 -0.00112889 0.00000000 0.00000000 0.00000000 0.00000000
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53 -0.00437576 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00000000 -0.27531851 0.02174660 -3.38615740 3.63914892
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.27231170 -0.01040650 -3.12478105 3.44545963
59 0.00369575 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.35961998 -0.03445863 -3.18222428 3.39108455
61 -1.23876926 0.00000000 0.00000000 0.00000000 0.00000000
62 -2.14737333 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724
64 -0.55399446 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 -4.80167273 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724
69 -2.14851768 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00000000 -0.34559277 5.25558081 -0.00557097 -0.02833842
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49986912
2 0.04923502
3 0.25378913
4 0.35874134
5 0.42596686
6 0.46879517
7 0.46879517
8 0.55472032
9 0.55472032
10 0.70077793
11 1.10871096
12 1.23317717
13 1.81388021
14 1.81388021
15 1.83512407
16 1.90255864
17 1.90255864
18 1.90472487
19 2.06801596
20 2.06801596
21 2.07150882
22 2.07150882
23 2.09193906
24 2.11270321
25 2.11270321
26 2.11933698
27 2.11933698
28 2.30871424
29 3.05902016
30 3.15317169
31 4.42413698
32 4.42413698
33 4.49105635
34 4.49105635
35 4.51008393
36 4.56407000
37 6.05476553
38 6.05476553
39 6.05476604
40 6.05476604
41 6.05503382
42 6.05503382
43 6.06105343
44 6.08638495
45 6.08638495
46 6.08639422
47 6.08639422
48 6.08662864
49 6.08662864
50 6.09293812
51 8.12043597
52 8.12043597
53 8.12049687
54 8.12049687
55 8.12081536
56 8.16454197
57 8.16454197
58 8.16623086
59 8.16623086
60 8.21854190
61 9.64002703
62 9.69905102
63 9.69905102
64 9.70976866
65 9.74672830
66 9.74672830
67 9.74691959
68 9.78626885
69 22.38403935
70 22.60536551
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49986912
2 0.04923502
3 0.25378913
4 0.35874134
5 0.42596686
6 0.46879517
7 0.46879517
8 0.55472032
9 0.55472032
10 0.70077793
11 1.10871096
12 1.23317717
13 1.81388021
14 1.81388021
15 1.83512407
16 1.90255864
17 1.90255864
18 1.90472487
19 2.06801596
20 2.06801596
21 2.07150882
22 2.07150882
23 2.09193906
24 2.11270321
25 2.11270321
26 2.11933698
27 2.11933698
28 2.30871424
29 3.05902016
30 3.15317169
31 4.42413698
32 4.42413698
33 4.49105635
34 4.49105635
35 4.51008393
36 4.56407000
37 6.05476553
38 6.05476553
39 6.05476604
40 6.05476604
41 6.05503382
42 6.05503382
43 6.06105343
44 6.08638495
45 6.08638495
46 6.08639422
47 6.08639422
48 6.08662864
49 6.08662864
50 6.09293812
51 8.12043597
52 8.12043597
53 8.12049687
54 8.12049687
55 8.12081536
56 8.16454197
57 8.16454197
58 8.16623086
59 8.16623086
60 8.21854190
61 9.64002703
62 9.69905102
63 9.69905102
64 9.70976866
65 9.74672830
66 9.74672830
67 9.74691959
68 9.78626885
69 22.38403935
70 22.60536551
Total CPU time for UHF = 1.665 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.837 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.552705 | 15.039870 |
| 2 | 0.554821 | 15.097448 |
| 3 | 0.796858 | 21.683599 |
| 4 | 0.798940 | 21.740264 |
| 5 | 0.859129 | 23.378077 |
| 6 | 0.859505 | 23.388317 |
| 7 | 0.954551 | 25.974655 |
| 8 | 0.973608 | 26.493224 |
| 9 | 1.009295 | 27.464319 |
| 10 | 1.009295 | 27.464319 |
| 11 | 1.022013 | 27.810400 |
| 12 | 1.022013 | 27.810400 |
| 13 | 1.070791 | 29.137698 |
| 14 | 1.070791 | 29.137698 |
| 15 | 1.072330 | 29.179596 |
| 16 | 1.072330 | 29.179596 |
| 17 | 1.228827 | 33.438099 |
| 18 | 1.229952 | 33.468697 |
| 19 | 1.665729 | 45.326804 |
| 20 | 1.669805 | 45.437710 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.602132 -13.602132| 0.046725 0.046725| 0.962277 0.962277| -13.557169 -13.557169|
| 2| 1.339753 1.339753| -0.796176 -0.796176| 0.980639 0.980639| 0.558992 0.558992|
| 3| 6.905954 6.905954| -0.166176 -0.166176| 0.993610 0.993610| 6.740840 6.740840|
| 4| 9.761849 9.761849| -0.990471 -0.990471| 0.967811 0.967811| 8.803261 8.803261|
| 5| 11.591149 11.591149| -0.451221 -0.451221| 0.982204 0.982204| 11.147957 11.147957|
| 6| 12.756566 12.756566| -0.331901 -0.331901| 0.988649 0.988649| 12.428433 12.428433|
| 7| 12.756566 12.756566| -0.331901 -0.331901| 0.988649 0.988649| 12.428433 12.428433|
| 8| 15.094709 15.094709| -0.583198 -0.583198| 0.977558 0.977558| 14.524599 14.524599|
| 9| 15.094709 15.094709| -0.583198 -0.583198| 0.977558 0.977558| 14.524599 14.524599|
| 10| 19.069139 19.069139| -0.648254 -0.648254| 0.964506 0.964506| 18.443894 18.443894|
| 11| 30.169562 30.169562| -0.692370 -0.692370| 0.589537 0.589537| 29.761384 29.761384|
| 12| 33.556460 33.556460| -0.249637 -0.249637| 0.425623 0.425623| 33.450209 33.450209|
| 13| 49.358194 49.358194| -0.831361 -0.831361| 0.918512 0.918512| 48.594579 48.594579|
| 14| 49.358194 49.358194| -0.831361 -0.831361| 0.918512 0.918512| 48.594579 48.594579|
| 15| 49.936269 49.936269| -0.733275 -0.733275| 0.878901 0.878901| 49.291793 49.291793|
| 16| 51.771257 51.771257| -1.064585 -1.064585| 0.927331 0.927331| 50.784035 50.784035|
| 17| 51.771257 51.771257| -1.064585 -1.064585| 0.927331 0.927331| 50.784035 50.784035|
| 18| 51.830204 51.830204| -1.077870 -1.077870| 0.615775 0.615775| 51.166479 51.166479|
| 19| 56.273581 56.273581| -0.587734 -0.587734| 0.953190 0.953190| 55.713359 55.713359|
| 20| 56.273581 56.273581| -0.587734 -0.587734| 0.953190 0.953190| 55.713359 55.713359|
| 21| 56.368626 56.368626| -0.562328 -0.562328| 0.932316 0.932316| 55.844359 55.844359|
| 22| 56.368626 56.368626| -0.562328 -0.562328| 0.932316 0.932316| 55.844359 55.844359|
| 23| 56.924561 56.924561| -0.811732 -0.811732| 0.325312 0.325312| 56.660496 56.660496|
| 24| 57.489583 57.489583| -0.688020 -0.688020| 0.948501 0.948501| 56.836995 56.836995|
| 25| 57.489583 57.489583| -0.688020 -0.688020| 0.948501 0.948501| 56.836995 56.836995|
| 26| 57.670097 57.670097| -0.690909 -0.690909| 0.804716 0.804716| 57.114111 57.114111|
| 27| 57.670097 57.670097| -0.690909 -0.690909| 0.804716 0.804716| 57.114111 57.114111|
| 28| 62.823314 62.823314| -1.301381 -1.301381| 0.749997 0.749997| 61.847282 61.847282|
| 29| 83.240178 83.240178| -2.683344 -2.683344| 0.069461 0.069461| 83.053790 83.053790|
| 30| 85.802172 85.802172| 0.590712 0.590712| 0.369125 0.369125| 86.020219 86.020219|
| 31| 120.386899 120.386899| -0.756909 -0.756909| 0.708918 0.708918| 119.850313 119.850313|
| 32| 120.386899 120.386899| -0.756909 -0.756909| 0.708918 0.708918| 119.850313 119.850313|
| 33| 122.207868 122.207868| -0.803926 -0.803926| 0.851121 0.851121| 121.523630 121.523630|
| 34| 122.207868 122.207868| -0.803926 -0.803926| 0.851121 0.851121| 121.523630 121.523630|
| 35| 122.725635 122.725635| -0.607398 -0.607398| 0.753877 0.753877| 122.267731 122.267731|
| 36| 124.194671 124.194671| -0.643870 -0.643870| 0.889029 0.889029| 123.622252 123.622252|
| 37| 164.758562 164.758562| -0.805464 -0.805464| 0.957588 0.957588| 163.987260 163.987260|
| 38| 164.758562 164.758562| -0.805464 -0.805464| 0.957588 0.957588| 163.987260 163.987260|
| 39| 164.758576 164.758576| -0.802901 -0.802901| 0.957448 0.957448| 163.989840 163.989840|
| 40| 164.758576 164.758576| -0.802901 -0.802901| 0.957448 0.957448| 163.989840 163.989840|
| 41| 164.765863 164.765863| -0.795294 -0.795294| 0.956011 0.956011| 164.005553 164.005553|
| 42| 164.765863 164.765863| -0.795294 -0.795294| 0.956011 0.956011| 164.005553 164.005553|
| 43| 164.929665 164.929665| -0.788378 -0.788378| 0.954343 0.954343| 164.177282 164.177282|
| 44| 165.618970 165.618970| -0.841154 -0.841154| 0.955344 0.955344| 164.815379 164.815379|
| 45| 165.618970 165.618970| -0.841154 -0.841154| 0.955344 0.955344| 164.815379 164.815379|
| 46| 165.619223 165.619223| -0.843705 -0.843705| 0.955490 0.955490| 164.813071 164.813071|
| 47| 165.619223 165.619223| -0.843705 -0.843705| 0.955490 0.955490| 164.813071 164.813071|
| 48| 165.625602 165.625602| -0.835420 -0.835420| 0.942511 0.942511| 164.838209 164.838209|
| 49| 165.625602 165.625602| -0.835420 -0.835420| 0.942511 0.942511| 164.838209 164.838209|
| 50| 165.797291 165.797291| -0.833375 -0.833375| 0.951290 0.951290| 165.004509 165.004509|
| 51| 220.968318 220.968318| -2.203899 -2.203899| 0.864171 0.864171| 219.063772 219.063772|
| 52| 220.968318 220.968318| -2.203899 -2.203899| 0.864171 0.864171| 219.063772 219.063772|
| 53| 220.969975 220.969975| -2.256682 -2.256682| 0.866699 0.866699| 219.014112 219.014112|
| 54| 220.969975 220.969975| -2.256682 -2.256682| 0.866699 0.866699| 219.014112 219.014112|
| 55| 220.978642 220.978642| -2.138818 -2.138818| 0.852048 0.852048| 219.156267 219.156267|
| 56| 222.168503 222.168503| -2.350481 -2.350481| 0.860185 0.860185| 220.146655 220.146655|
| 57| 222.168503 222.168503| -2.350481 -2.350481| 0.860185 0.860185| 220.146655 220.146655|
| 58| 222.214460 222.214460| -2.306378 -2.306378| 0.859593 0.859593| 220.231915 220.231915|
| 59| 222.214460 222.214460| -2.306378 -2.306378| 0.859593 0.859593| 220.231915 220.231915|
| 60| 223.637916 223.637916| -2.450200 -2.450200| 0.774540 0.774540| 221.740138 221.740138|
| 61| 262.318497 262.318497| -2.690051 -2.690051| 0.761885 0.761885| 260.268988 260.268988|
| 62| 263.924621 263.924621| -1.743877 -1.743877| 0.922742 0.922742| 262.315472 262.315472|
| 63| 263.924621 263.924621| -1.743877 -1.743877| 0.922742 0.922742| 262.315472 262.315472|
| 64| 264.216263 264.216263| -2.842236 -2.842236| 0.826047 0.826047| 261.868444 261.868444|
| 65| 265.221986 265.221986| -1.827580 -1.827580| 0.909187 0.909187| 263.560374 263.560374|
| 66| 265.221986 265.221986| -1.827580 -1.827580| 0.909187 0.909187| 263.560374 263.560374|
| 67| 265.227192 265.227192| -1.911998 -1.911998| 0.867323 0.867323| 263.568871 263.568871|
| 68| 266.297939 266.297939| -1.872447 -1.872447| 0.842013 0.842013| 264.721314 264.721314|
| 69| 609.100736 609.100736| -0.927096 -0.927096| 0.968745 0.968745| 608.202616 608.202616|
| 70| 615.123327 615.123327| -1.199561 -1.199561| 0.945388 0.945388| 613.989277 613.989277|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.557169 eV
UG0W0 LUMO energy: 0.558992 eV
UG0W0 HOMO-LUMO gap : 14.116161 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028738 au
RPA@UG0W0 correlation energy: -0.028557 au
GM@UG0W0 total energy : -1.054699 au
GM@UG0W0 correlation energy: -0.054517 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.329849 | 8.975638 |
| 2 | 0.332042 | 9.035316 |
| 3 | 0.482250 | 13.122686 |
| 4 | 0.487436 | 13.263804 |
| 5 | 0.588400 | 16.011192 |
| 6 | 0.598752 | 16.292885 |
| 7 | 0.598752 | 16.292885 |
| 8 | 0.607542 | 16.532052 |
| 9 | 0.611954 | 16.652123 |
| 10 | 0.611954 | 16.652123 |
| 11 | 0.654920 | 17.821277 |
| 12 | 0.656113 | 17.853743 |
| 13 | 0.842802 | 22.933824 |
| 14 | 0.842802 | 22.933824 |
| 15 | 0.843950 | 22.965055 |
| 16 | 0.843950 | 22.965055 |
| 17 | 0.927202 | 25.230454 |
| 18 | 0.931617 | 25.350599 |
| 19 | 1.237145 | 33.664421 |
| 20 | 1.238752 | 33.708166 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 -0.000000 0.000000 0.000000 0.000000
2 -0.000000 0.000000 -0.667451 0.445491 0.098614
3 0.000000 0.000000 -0.452847 0.205071 0.065930
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 0.000000 1.073056 1.151448 0.451675
6 -0.000000 0.000000 -0.000000 0.000000 0.000000
7 0.000000 0.000000 0.000000 0.000000 0.000000
8 -0.000000 0.000000 -0.000000 0.000000 0.000000
9 0.533851 -1.226389 0.000000 1.789026 0.729868
10 -1.226389 -0.533851 0.000000 1.789026 0.729868
11 0.000000 0.000000 0.139508 0.019462 0.008498
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 0.015175 0.017667 0.000000 0.000542 0.000305
14 0.017667 -0.015175 0.000000 0.000542 0.000305
15 -0.000000 -0.000000 0.000000 0.000000 0.000000
16 0.000000 -0.000000 0.000000 0.000000 0.000000
17 -0.000000 0.000000 -0.000000 0.000000 0.000000
18 -0.000000 0.000000 -0.266614 0.071083 0.044148
19 0.000000 0.000000 0.000351 0.000000 0.000000
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.975638 eV f = 0.0000 <S**2> = 0.2113
-------------------------------------------------------------
1A -> 2A = 0.699098
1B -> 2B = 0.699098
-------------------------------------------------------------
Excitation n. 2: 9.035316 eV f = 0.0986 <S**2> = 0.2253
-------------------------------------------------------------
1A -> 2A = 0.698939
1B -> 2B = -0.698939
-------------------------------------------------------------
Excitation n. 3: 13.122686 eV f = 0.0659 <S**2> = 0.9979
-------------------------------------------------------------
1A -> 3A = 0.697132
1A -> 5A = 0.106991
1B -> 3B = -0.697132
1B -> 5B = -0.106991
-------------------------------------------------------------
Excitation n. 4: 13.263804 eV f = 0.0000 <S**2> = 0.9977
-------------------------------------------------------------
1A -> 3A = 0.700482
1B -> 3B = 0.700482
-------------------------------------------------------------
Excitation n. 5: 16.011192 eV f = 0.4517 <S**2> = 0.9763
-------------------------------------------------------------
1A -> 4A = -0.203000
1A -> 5A = -0.643492
1A -> 10A = 0.162022
1B -> 4B = 0.203000
1B -> 5B = 0.643492
1B -> 10B = -0.162022
-------------------------------------------------------------
Excitation n. 6: 16.292885 eV f = 0.0000 <S**2> = 1.0217
-------------------------------------------------------------
1A -> 6A = 0.676653
1A -> 7A = -0.119998
1A -> 8A = 0.119405
1A -> 9A = -0.113198
1B -> 6B = 0.589200
1B -> 7B = -0.353698
1B -> 8B = 0.108377
1B -> 9B = -0.123797
-------------------------------------------------------------
Excitation n. 7: 16.292885 eV f = 0.0000 <S**2> = 1.0217
-------------------------------------------------------------
1A -> 6A = 0.119998
1A -> 7A = 0.676653
1A -> 8A = 0.113198
1A -> 9A = 0.119405
1B -> 6B = 0.353698
1B -> 7B = 0.589200
1B -> 8B = 0.123797
1B -> 9B = 0.108377
-------------------------------------------------------------
Excitation n. 8: 16.532052 eV f = 0.0000 <S**2> = 0.8506
-------------------------------------------------------------
1A -> 4A = 0.264829
1A -> 5A = 0.628908
1A -> 10A = -0.162733
1B -> 4B = 0.264829
1B -> 5B = 0.628908
1B -> 10B = -0.162733
-------------------------------------------------------------
Excitation n. 9: 16.652123 eV f = 0.7299 <S**2> = 0.9832
-------------------------------------------------------------
1A -> 6A = 0.682236
1A -> 8A = 0.155864
1B -> 6B = -0.646431
1B -> 7B = 0.219619
1B -> 8B = -0.146405
1B -> 9B = 0.108681
-------------------------------------------------------------
Excitation n. 10: 16.652123 eV f = 0.7299 <S**2> = 0.9832
-------------------------------------------------------------
1A -> 7A = 0.682236
1A -> 9A = 0.155864
1B -> 6B = -0.219619
1B -> 7B = -0.646431
1B -> 8B = -0.108681
1B -> 9B = -0.146405
-------------------------------------------------------------
Excitation n. 11: 17.821277 eV f = 0.0085 <S**2> = 0.8923
-------------------------------------------------------------
1A -> 4A = 0.675615
1A -> 5A = -0.196409
1B -> 4B = -0.675615
1B -> 5B = 0.196409
-------------------------------------------------------------
Excitation n. 12: 17.853743 eV f = 0.0000 <S**2> = 0.9021
-------------------------------------------------------------
1A -> 4A = 0.653398
1A -> 5A = -0.261028
1B -> 4B = 0.653398
1B -> 5B = -0.261028
-------------------------------------------------------------
Excitation n. 13: 22.933824 eV f = 0.0003 <S**2> = 1.0165
-------------------------------------------------------------
1A -> 7A = 0.167382
1A -> 8A = -0.573274
1A -> 9A = -0.371221
1B -> 6B = -0.128268
1B -> 7B = -0.130162
1B -> 8B = 0.605269
1B -> 9B = 0.316383
-------------------------------------------------------------
Excitation n. 14: 22.933824 eV f = 0.0003 <S**2> = 1.0165
-------------------------------------------------------------
1A -> 6A = -0.167382
1A -> 8A = 0.371221
1A -> 9A = -0.573274
1B -> 6B = 0.130162
1B -> 7B = -0.128268
1B -> 8B = -0.316383
1B -> 9B = 0.605269
-------------------------------------------------------------
Excitation n. 15: 22.965055 eV f = 0.0000 <S**2> = 0.9785
-------------------------------------------------------------
1A -> 7A = -0.164500
1A -> 8A = 0.339614
1A -> 9A = 0.597784
1B -> 7B = -0.157571
1B -> 8B = 0.393656
1B -> 9B = 0.563665
-------------------------------------------------------------
Excitation n. 16: 22.965055 eV f = 0.0000 <S**2> = 0.9785
-------------------------------------------------------------
1A -> 6A = -0.164500
1A -> 8A = 0.597784
1A -> 9A = -0.339614
1B -> 6B = -0.157571
1B -> 8B = 0.563665
1B -> 9B = -0.393656
-------------------------------------------------------------
Excitation n. 17: 25.230454 eV f = 0.0000 <S**2> = 1.0677
-------------------------------------------------------------
1A -> 5A = 0.159626
1A -> 10A = 0.685093
1B -> 5B = 0.159626
1B -> 10B = 0.685093
-------------------------------------------------------------
Excitation n. 18: 25.350599 eV f = 0.0441 <S**2> = 0.9226
-------------------------------------------------------------
1A -> 5A = -0.159578
1A -> 10A = -0.685515
1B -> 5B = 0.159578
1B -> 10B = 0.685515
-------------------------------------------------------------
Excitation n. 19: 33.664421 eV f = 0.0000 <S**2> = 1.0273
-------------------------------------------------------------
1A -> 11A = -0.689143
1A -> 12A = 0.147655
1B -> 11B = 0.689143
1B -> 12B = -0.147655
-------------------------------------------------------------
Excitation n. 20: 33.708166 eV f = 0.0000 <S**2> = 0.9746
-------------------------------------------------------------
1A -> 11A = -0.687099
1A -> 12A = 0.157048
1B -> 11B = -0.687099
1B -> 12B = 0.157048
Thomas-Reiche-Kuhn sum rule = 2.129211
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -1.0001816543
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.525 seconds
Total CPU time for QuAcK = 19.113 seconds
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