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sfBSE/output/H2/BSE/h2_bse_29.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000103 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.600602 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 3.5904796384
------------------
Nuclear repulsion energy = 0.2785143214
------------------
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 = 1.188 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9152238045 | -0.4905452146 | 1.000000 |
| 2 | -0.9471101615 | -0.4539263997 | 0.030874 |
| 3 | -0.9573393183 | -0.4596616761 | 0.035694 |
| 4 | -0.9705417608 | -0.4834476540 | 0.040194 |
| 5 | -0.9849823968 | -0.5160896941 | 0.037784 |
| 6 | -0.9960007275 | -0.5478706826 | 0.029333 |
| 7 | -1.0019983173 | -0.5721222046 | 0.019584 |
| 8 | -1.0045399657 | -0.5879567896 | 0.011880 |
| 9 | -1.0054592972 | -0.5974396598 | 0.006830 |
| 10 | -1.0057627200 | -0.6028686729 | 0.003817 |
| 11 | -1.0058578984 | -0.6059044777 | 0.002103 |
| 12 | -1.0058869353 | -0.6075806359 | 0.001151 |
| 13 | -1.0058956608 | -0.6084996087 | 0.000627 |
| 14 | -1.0058982612 | -0.6090014530 | 0.000341 |
| 15 | -1.0058990327 | -0.6092748895 | 0.000185 |
| 16 | -1.0058992611 | -0.6094236837 | 0.000101 |
| 17 | -1.0058993286 | -0.6095045927 | 0.000055 |
| 18 | -1.0058993485 | -0.6095485698 | 0.000030 |
| 19 | -1.0058993544 | -0.6095724674 | 0.000016 |
| 20 | -1.0058993562 | -0.6095854519 | 0.000009 |
| 21 | -1.0058993567 | -0.6095925062 | 0.000005 |
| 22 | -1.0058993568 | -0.6095963387 | 0.000003 |
| 23 | -1.0058993569 | -0.6095984207 | 0.000001 |
| 24 | -1.0058993569 | -0.6095995518 | 0.000001 |
| 25 | -1.0058993569 | -0.6096001662 | 0.000000 |
| 26 | -1.0058993569 | -0.6096005000 | 0.000000 |
| 27 | -1.0058993569 | -0.6096006813 | 0.000000 |
| 28 | -1.0058993569 | -0.6096007799 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5724397577 au
One-electron a energy: -0.7862198789 au
One-electron b energy: -0.7862198789 au
Kinetic energy: 0.9674558711 au
Kinetic a energy: 0.4837279355 au
Kinetic b energy: 0.4837279355 au
Potential energy: -2.5398956288 au
Potential a energy: -1.2699478144 au
Potential b energy: -1.2699478144 au
-------------------------------------------------
Two-electron energy: 0.2880260794 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2880260794 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8976268593 au
Hartree aa energy: 0.3048003899 au
Hartree ab energy: 0.2880260794 au
Hartree bb energy: 0.3048003899 au
Exchange energy: -0.6096007799 au
Exchange a energy: -0.3048003899 au
Exchange b energy: -0.3048003899 au
-------------------------------------------------
Electronic energy: -1.2844136783 au
Nuclear repulsion: 0.2785143214 au
UHF energy: -1.0058993569 au
-------------------------------------------------
UHF HOMO a energy: -13.556543 eV
UHF LUMO a energy: 1.628178 eV
UHF HOMOa-LUMOa gap: 15.184721 eV
-------------------------------------------------
UHF HOMO b energy: -13.556543 eV
UHF LUMO b energy: 1.628178 eV
UHF HOMOb-LUMOb gap : 15.184721 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.116589
<S**2> (exact) : 0.000000
<S**2> : 0.869987
-------------------------------------------------
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 -0.99250758 0.22294135 0.10280984 -0.11664729 0.00000000
2 0.00704520 0.00995828 0.25098801 0.06424165 0.00000000
3 0.00655859 -0.02238458 -2.60420422 -0.52796911 0.00000000
4 0.00089313 0.32743787 2.17674781 0.95045421 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.54543919
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.17487305
7 -0.00053674 0.00856687 -0.04303527 0.14985561 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.96542884
9 0.00000000 0.00000000 0.00000000 0.00000000 0.63013538
10 0.00152484 -0.04204011 0.14640591 -0.53720052 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 1.10363604
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.35383633
13 -0.00470406 -0.01472207 -0.08284925 0.29334871 0.00000000
14 -0.00080142 -0.00008583 0.02358045 0.00222864 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00069044
17 -0.00080142 -0.00008583 0.02358045 0.00222864 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022136
19 -0.00065338 0.00075426 0.02072201 0.00623503 0.00000000
20 -0.00039992 0.00567453 0.26857326 0.05488491 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00089879
23 -0.00039992 0.00567453 0.26857326 0.05488491 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00028816
25 -0.00164018 -0.00177637 0.28758707 0.03255651 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.79553246
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.11406422
28 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.35577293
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.35329986
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.25505536
33 -0.00022778 0.00722901 -0.02768349 0.09971775 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.11327133
35 -0.00074598 0.01384792 -0.05807340 0.21355218 0.00000000
36 -0.10935378 -0.74447295 0.04861398 0.04077375 0.00000000
37 0.00962153 -0.02407874 0.04400966 -0.36285956 0.00000000
38 0.02860100 0.77621181 -0.50097318 2.92897326 0.00000000
39 0.01819127 -1.00622302 -0.17143580 -2.19808835 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.39056051
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.12521745
42 0.00074339 0.01033223 0.10750313 -0.02043996 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.41779460
44 0.00000000 0.00000000 0.00000000 0.00000000 0.45455858
45 0.00184296 -0.04052127 -0.38986793 0.06777207 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.72860844
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.23359887
48 0.00818671 0.01939991 0.18288510 -0.02670347 0.00000000
49 -0.00045287 -0.00862446 0.00624320 -0.02391844 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00031904
52 -0.00045287 -0.00862446 0.00624320 -0.02391844 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00010229
54 -0.00043748 -0.00817279 0.00218667 -0.02174147 0.00000000
55 -0.00043974 -0.07731451 0.05045878 -0.30939347 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00117202
58 -0.00043974 -0.07731451 0.05045878 -0.30939347 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00037576
60 -0.00236881 -0.07973564 0.07600331 -0.32615760 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.57280012
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.08212864
63 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.25616400
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.25275195
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.18364523
68 -0.00007394 0.00714698 0.07242055 -0.01241693 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.08103471
70 0.00020000 0.01598238 0.15295365 -0.02592557 0.00000000
6 7 8 9 10
1 0.00000000 0.03122274 0.00000000 0.00000000 0.44830725
2 0.00000000 0.05167707 0.00000000 0.00000000 0.07155206
3 0.00000000 -0.59219529 0.00000000 0.00000000 -0.63867079
4 0.00000000 0.27351258 0.00000000 0.00000000 0.91918143
5 0.17487305 0.00000000 -0.03240680 0.44034504 0.00000000
6 0.54543919 0.00000000 -0.44034504 -0.03240680 0.00000000
7 0.00000000 0.48037399 0.00000000 0.00000000 0.66506113
8 -0.63013538 0.00000000 0.11732022 -1.59415227 0.00000000
9 -1.96542884 0.00000000 1.59415227 0.11732022 0.00000000
10 0.00000000 -1.72026104 0.00000000 0.00000000 -2.44839719
11 0.35383633 0.00000000 -0.07179757 0.97558851 0.00000000
12 1.10363604 0.00000000 -0.97558851 -0.07179757 0.00000000
13 0.00000000 1.00287244 0.00000000 0.00000000 1.78991829
14 0.00000000 0.00381987 0.00000000 0.00000000 0.00822219
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00022136 0.00000000 -0.00014238 0.00193460 0.00000000
17 0.00000000 0.00381987 0.00000000 0.00000000 0.00822219
18 0.00069044 0.00000000 -0.00193460 -0.00014238 0.00000000
19 0.00000000 0.01094861 0.00000000 0.00000000 0.00326835
20 0.00000000 0.07254456 0.00000000 0.00000000 0.07474968
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00028816 0.00000000 0.00108452 -0.01473653 0.00000000
23 0.00000000 0.07254456 0.00000000 0.00000000 0.07474968
24 -0.00089879 0.00000000 0.01473653 0.00108452 0.00000000
25 0.00000000 0.01579280 0.00000000 0.00000000 0.10951425
26 0.25505536 0.00000000 -0.04680077 0.63593086 0.00000000
27 0.35577293 0.00000000 -0.28439693 -0.02092994 0.00000000
28 0.00000000 0.31076866 0.00000000 0.00000000 0.42245226
29 0.11406422 0.00000000 -0.02092994 0.28439693 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.11327133 0.00000000 -0.02118891 0.28791582 0.00000000
32 0.79553246 0.00000000 -0.63593086 -0.04680077 0.00000000
33 0.00000000 0.31076866 0.00000000 0.00000000 0.42245226
34 0.35329986 0.00000000 -0.28791582 -0.02118891 0.00000000
35 0.00000000 0.68640020 0.00000000 0.00000000 0.97052695
36 0.00000000 -0.04220351 0.00000000 0.00000000 -0.28628865
37 0.00000000 0.11485822 0.00000000 0.00000000 0.01109887
38 0.00000000 -0.93496727 0.00000000 0.00000000 0.23607686
39 0.00000000 0.37462549 0.00000000 0.00000000 -0.87143945
40 0.12521745 0.00000000 0.04916628 -0.66807354 0.00000000
41 0.39056051 0.00000000 0.66807354 0.04916628 0.00000000
42 0.00000000 -0.43267316 0.00000000 0.00000000 0.77589110
43 -0.45455858 0.00000000 -0.17928139 2.43608337 0.00000000
44 -1.41779460 0.00000000 -2.43608337 -0.17928139 0.00000000
45 0.00000000 1.56033534 0.00000000 0.00000000 -2.86395573
46 0.23359887 0.00000000 0.10041890 -1.36449642 0.00000000
47 0.72860844 0.00000000 1.36449642 0.10041890 0.00000000
48 0.00000000 -0.81377087 0.00000000 0.00000000 1.94991320
49 0.00000000 0.00560616 0.00000000 0.00000000 -0.00472950
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00010229 0.00000000 -0.00010997 0.00149432 0.00000000
52 0.00000000 0.00560616 0.00000000 0.00000000 -0.00472950
53 -0.00031904 0.00000000 -0.00149432 -0.00010997 0.00000000
54 0.00000000 0.01342509 0.00000000 0.00000000 -0.00144710
55 0.00000000 0.11040372 0.00000000 0.00000000 -0.02177087
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00037576 0.00000000 0.00072755 -0.00988597 0.00000000
58 0.00000000 0.11040372 0.00000000 0.00000000 -0.02177087
59 -0.00117202 0.00000000 0.00988597 0.00072755 0.00000000
60 0.00000000 0.05032721 0.00000000 0.00000000 -0.04828274
61 0.18364523 0.00000000 0.07142953 -0.97058752 0.00000000
62 0.25616400 0.00000000 0.43405994 0.03194426 0.00000000
63 0.00000000 -0.28171121 0.00000000 0.00000000 0.49574222
64 0.08212864 0.00000000 0.03194426 -0.43405994 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.08103471 0.00000000 0.03212960 -0.43657842 0.00000000
67 0.57280012 0.00000000 0.97058752 0.07142953 0.00000000
68 0.00000000 -0.28171121 0.00000000 0.00000000 0.49574222
69 0.25275195 0.00000000 0.43657842 0.03212960 0.00000000
70 0.00000000 -0.61857192 0.00000000 0.00000000 1.13008282
11 12 13 14 15
1 2.78316612 0.63408662 -0.12676324 0.00000000 0.00000000
2 1.33958493 0.50262177 -0.05814846 0.00000000 0.00000000
3 -6.72026990 -2.14862729 0.49919074 0.00000000 0.00000000
4 0.62827347 0.37489803 -0.05293050 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 2.11475787 -0.13052295
6 0.00000000 0.00000000 0.00000000 0.13052295 2.11475787
7 -0.12176816 -0.16480035 1.45571143 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -8.02615232 0.49537446
9 0.00000000 0.00000000 0.00000000 -0.49537446 -8.02615232
10 0.44737750 0.64864379 -5.45891852 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.51701554 -0.09363026
12 0.00000000 0.00000000 0.00000000 0.09363026 1.51701554
13 -0.29070478 -0.55788282 1.08571968 0.00000000 0.00000000
14 0.05956370 0.00987015 -0.02962750 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00843987 -0.00052091
17 0.05956370 0.00987015 -0.02962750 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00052091 0.00843987
19 0.05168346 0.02111968 0.04680892 0.00000000 0.00000000
20 0.94497484 0.30680292 0.06009791 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.05101833 0.00314885
23 0.94497484 0.30680292 0.06009791 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00314885 -0.05101833
25 1.00227401 0.24035010 -0.56135181 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 3.12846274 -0.19308885
27 0.00000000 0.00000000 0.00000000 0.08635196 1.39909107
28 -0.07783178 -0.09526586 0.96487840 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.39909107 -0.08635196
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.39320696 -0.08598879
32 0.00000000 0.00000000 0.00000000 0.19308885 3.12846274
33 -0.07783178 -0.09526586 0.96487840 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.08598879 1.39320696
35 -0.17209768 -0.25228143 2.10705385 0.00000000 0.00000000
36 0.82966471 -2.84738774 -0.14902258 0.00000000 0.00000000
37 0.19066626 -1.39879208 -0.06436719 0.00000000 0.00000000
38 -1.29870658 6.88531740 0.55548466 0.00000000 0.00000000
39 -0.04106248 -0.64857935 -0.12969429 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.76348379 -0.04712225
41 0.00000000 0.00000000 0.00000000 0.04712225 0.76348379
42 -0.13368967 -0.16839346 -1.29740804 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -2.86552429 0.17686028
44 0.00000000 0.00000000 0.00000000 -0.17686028 -2.86552429
45 0.52595659 0.63960408 4.82983918 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.42262740 -0.02608458
47 0.00000000 0.00000000 0.00000000 0.02608458 0.42262740
48 -0.47885142 -0.46407976 -0.88582228 0.00000000 0.00000000
49 0.02059354 -0.05968904 -0.03013069 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00036248 0.00002237
52 0.02059354 -0.05968904 -0.03013069 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00002237 -0.00036248
54 0.00668565 -0.05794170 0.04675433 0.00000000 0.00000000
55 0.18879294 -1.01019565 0.05024045 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00862569 0.00053238
58 0.18879294 -1.01019565 0.05024045 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00053238 -0.00862569
60 0.27728992 -1.02759369 -0.56112251 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 1.13998768 -0.07036009
62 0.00000000 0.00000000 0.00000000 0.03146599 0.50981799
63 -0.07675843 -0.10313127 -0.86199361 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.50981799 -0.03146599
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.49544992 -0.03057919
67 0.00000000 0.00000000 0.00000000 0.07036009 1.13998768
68 -0.07675843 -0.10313127 -0.86199361 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.03057919 0.49544992
70 -0.20714207 -0.24618234 -1.87130852 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -0.28664247 0.05577264 0.71572496 -0.07310671 0.00000000
6 0.05577264 0.28664247 0.07310671 0.71572496 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 1.06965131 -0.20812436 -2.74825080 0.28071618 0.00000000
9 -0.20812436 -1.06965131 -0.28071618 -2.74825080 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.28721372 0.05588379 0.62359928 -0.06369666 0.00000000
12 0.05588379 0.28721372 0.06369666 0.62359928 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.10913973
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00015874
16 -0.10573270 0.02057264 -0.02019569 0.00206286 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.10913973
18 0.02057264 0.10573270 -0.00206286 -0.02019569 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.79090083
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69 -2.05590492 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.24265874 4.06260786 0.01862222 -0.39243812
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.10935378 0.74447295 -0.04861398 -0.04077375 0.00000000
2 -0.00962153 0.02407874 -0.04400966 0.36285956 0.00000000
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59 -0.00701670 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.01395722 0.60899391 3.23910435 -3.45790384
61 -0.25542545 0.00000000 0.00000000 0.00000000 0.00000000
62 1.07809330 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330
64 -0.11422973 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.11183674 0.00000000 0.00000000 0.00000000 0.00000000
67 2.41068991 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330
69 1.05550833 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -4.03172355 2.87628820 0.02596638 -0.39230511
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49819377
2 0.05983443
3 0.24804963
4 0.34767873
5 0.43874723
6 0.43874723
7 0.52474463
8 0.61121294
9 0.61121294
10 0.86438854
11 1.14983555
12 1.24434402
13 1.62512306
14 1.82926697
15 1.82926697
16 1.90165463
17 1.90165463
18 1.91319813
19 1.91319813
20 2.04243692
21 2.04243692
22 2.07011727
23 2.13722464
24 2.13722464
25 2.23416505
26 2.41015577
27 2.41015577
28 3.02794958
29 3.05482890
30 3.17255477
31 4.40105096
32 4.40105096
33 4.43330526
34 4.52953603
35 4.52953603
36 4.75001875
37 5.96786379
38 5.96786379
39 6.02382388
40 6.04140609
41 6.04140609
42 6.05378181
43 6.05378181
44 6.08405026
45 6.08405026
46 6.09643109
47 6.09643109
48 6.21142903
49 6.21142903
50 6.56884943
51 8.04383338
52 8.04383338
53 8.10575273
54 8.10575273
55 8.17611844
56 8.17611844
57 8.23284687
58 8.37781599
59 8.37781599
60 8.99513737
61 9.62886576
62 9.69310573
63 9.69310573
64 9.70124070
65 9.76082712
66 9.76082712
67 9.88783874
68 9.97212193
69 22.49289512
70 23.10715467
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49819377
2 0.05983443
3 0.24804963
4 0.34767873
5 0.43874723
6 0.43874723
7 0.52474463
8 0.61121294
9 0.61121294
10 0.86438854
11 1.14983555
12 1.24434402
13 1.62512306
14 1.82926697
15 1.82926697
16 1.90165463
17 1.90165463
18 1.91319813
19 1.91319813
20 2.04243692
21 2.04243692
22 2.07011727
23 2.13722464
24 2.13722464
25 2.23416505
26 2.41015577
27 2.41015577
28 3.02794958
29 3.05482890
30 3.17255477
31 4.40105096
32 4.40105096
33 4.43330526
34 4.52953603
35 4.52953603
36 4.75001875
37 5.96786379
38 5.96786379
39 6.02382388
40 6.04140609
41 6.04140609
42 6.05378181
43 6.05378181
44 6.08405026
45 6.08405026
46 6.09643109
47 6.09643109
48 6.21142903
49 6.21142903
50 6.56884943
51 8.04383338
52 8.04383338
53 8.10575273
54 8.10575273
55 8.17611844
56 8.17611844
57 8.23284687
58 8.37781599
59 8.37781599
60 8.99513737
61 9.62886576
62 9.69310573
63 9.69310573
64 9.70124070
65 9.76082712
66 9.76082712
67 9.88783874
68 9.97212193
69 22.49289512
70 23.10715467
Total CPU time for UHF = 2.449 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.586 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 | 0.565055 | 15.375943 |
| 2 | 0.587049 | 15.974421 |
| 3 | 0.773234 | 21.040772 |
| 4 | 0.795876 | 21.656892 |
| 5 | 0.850655 | 23.147494 |
| 6 | 0.870482 | 23.687018 |
| 7 | 0.957816 | 26.063489 |
| 8 | 0.957816 | 26.063489 |
| 9 | 1.001411 | 27.249782 |
| 10 | 1.001411 | 27.249782 |
| 11 | 1.049019 | 28.545264 |
| 12 | 1.082786 | 29.464109 |
| 13 | 1.127630 | 30.684388 |
| 14 | 1.127630 | 30.684388 |
| 15 | 1.140999 | 31.048177 |
| 16 | 1.140999 | 31.048177 |
| 17 | 1.382182 | 37.611096 |
| 18 | 1.394206 | 37.938282 |
| 19 | 1.700057 | 46.260920 |
| 20 | 1.722819 | 46.880284 |
-------------------------------------------------------------
*** 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| -13.556543 -13.556543| 0.146166 0.146166| 0.952830 0.952830| -13.417272 -13.417272|
| 2| 1.628178 1.628178| -0.905616 -0.905616| 0.974824 0.974824| 0.745362 0.745362|
| 3| 6.749774 6.749774| -0.205285 -0.205285| 0.991679 0.991679| 6.546198 6.546198|
| 4| 9.460820 9.460820| -1.017516 -1.017516| 0.965235 0.965235| 8.478678 8.478678|
| 5| 11.938920 11.938920| -0.503765 -0.503765| 0.982561 0.982561| 11.443941 11.443941|
| 6| 11.938920 11.938920| -0.503765 -0.503765| 0.982561 0.982561| 11.443941 11.443941|
| 7| 14.279029 14.279029| -0.894950 -0.894950| 0.924857 0.924857| 13.451328 13.451328|
| 8| 16.631951 16.631951| -0.703554 -0.703554| 0.968100 0.968100| 15.950840 15.950840|
| 9| 16.631951 16.631951| -0.703554 -0.703554| 0.968100 0.968100| 15.950840 15.950840|
| 10| 23.521210 23.521210| -0.607997 -0.607997| 0.473518 0.473518| 23.233313 23.233313|
| 11| 31.288619 31.288619| -0.644598 -0.644598| 0.571904 0.571904| 30.919971 30.919971|
| 12| 33.860326 33.860326| -0.486987 -0.486987| 0.456956 0.456956| 33.637794 33.637794|
| 13| 44.221851 44.221851| -0.621843 -0.621843| 0.176550 0.176550| 44.112065 44.112065|
| 14| 49.776890 49.776890| -1.057806 -1.057806| 0.449398 0.449398| 49.301514 49.301514|
| 15| 49.776890 49.776890| -1.057806 -1.057806| 0.449398 0.449398| 49.301514 49.301514|
| 16| 51.746658 51.746658| -0.401488 -0.401488| 0.799224 0.799224| 51.425779 51.425779|
| 17| 51.746658 51.746658| -0.401488 -0.401488| 0.799224 0.799224| 51.425779 51.425779|
| 18| 52.060773 52.060773| -1.151219 -1.151219| 0.833302 0.833302| 51.101460 51.101460|
| 19| 52.060773 52.060773| -1.151219 -1.151219| 0.833302 0.833302| 51.101460 51.101460|
| 20| 55.577540 55.577540| -0.665933 -0.665933| 0.936875 0.936875| 54.953644 54.953644|
| 21| 55.577540 55.577540| -0.665933 -0.665933| 0.936875 0.936875| 54.953644 54.953644|
| 22| 56.330760 56.330760| -1.590179 -1.590179| 0.735610 0.735610| 55.161009 55.161009|
| 23| 58.156845 58.156845| -0.866543 -0.866543| 0.933156 0.933156| 57.348225 57.348225|
| 24| 58.156845 58.156845| -0.866543 -0.866543| 0.933156 0.933156| 57.348225 57.348225|
| 25| 60.794727 60.794727| -1.027187 -1.027187| 0.195692 0.195692| 60.593715 60.593715|
| 26| 65.583679 65.583679| -2.823165 -2.823165| 0.205540 0.205540| 65.003406 65.003406|
| 27| 65.583679 65.583679| -2.823165 -2.823165| 0.205540 0.205540| 65.003406 65.003406|
| 28| 82.394705 82.394705| -0.748608 -0.748608| 0.112710 0.112710| 82.310329 82.310329|
| 29| 83.126128 83.126128| 2.409314 2.409314| 0.101073 0.101073| 83.369644 83.369644|
| 30| 86.329613 86.329613| 1.089331 1.089331| 0.232309 0.232309| 86.582674 86.582674|
| 31| 119.758696 119.758696| -0.755554 -0.755554| 0.807281 0.807281| 119.148752 119.148752|
| 32| 119.758696 119.758696| -0.755554 -0.755554| 0.807281 0.807281| 119.148752 119.148752|
| 33| 120.636381 120.636381| -0.839613 -0.839613| 0.208567 0.208567| 120.461265 120.461265|
| 34| 123.254953 123.254953| -1.023351 -1.023351| 0.803862 0.803862| 122.432320 122.432320|
| 35| 123.254953 123.254953| -1.023351 -1.023351| 0.803862 0.803862| 122.432320 122.432320|
| 36| 129.254594 129.254594| -1.331009 -1.331009| 0.613428 0.613428| 128.438116 128.438116|
| 37| 162.393845 162.393845| -0.727304 -0.727304| 0.881020 0.881020| 161.753076 161.753076|
| 38| 162.393845 162.393845| -0.727304 -0.727304| 0.881020 0.881020| 161.753076 161.753076|
| 39| 163.916597 163.916597| -0.368020 -0.368020| 0.915065 0.915065| 163.579834 163.579834|
| 40| 164.395033 164.395033| -0.997663 -0.997663| 0.944814 0.944814| 163.452427 163.452427|
| 41| 164.395033 164.395033| -0.997663 -0.997663| 0.944814 0.944814| 163.452427 163.452427|
| 42| 164.731794 164.731794| -1.057162 -1.057162| 0.945348 0.945348| 163.732408 163.732408|
| 43| 164.731794 164.731794| -1.057162 -1.057162| 0.945348 0.945348| 163.732408 163.732408|
| 44| 165.555440 165.555440| -1.093705 -1.093705| 0.943386 0.943386| 164.523654 164.523654|
| 45| 165.555440 165.555440| -1.093705 -1.093705| 0.943386 0.943386| 164.523654 164.523654|
| 46| 165.892340 165.892340| -1.099560 -1.099560| 0.938457 0.938457| 164.860450 164.860450|
| 47| 165.892340 165.892340| -1.099560 -1.099560| 0.938457 0.938457| 164.860450 164.860450|
| 48| 169.021593 169.021593| -1.308253 -1.308253| 0.894176 0.894176| 167.851785 167.851785|
| 49| 169.021593 169.021593| -1.308253 -1.308253| 0.894176 0.894176| 167.851785 167.851785|
| 50| 178.747497 178.747497| -4.193978 -4.193978| 0.168647 0.168647| 178.040197 178.040197|
| 51| 218.883855 218.883855| -2.088681 -2.088681| 0.766583 0.766583| 217.282707 217.282707|
| 52| 218.883855 218.883855| -2.088681 -2.088681| 0.766583 0.766583| 217.282707 217.282707|
| 53| 220.568767 220.568767| -2.506303 -2.506303| 0.842634 0.842634| 218.456870 218.456870|
| 54| 220.568767 220.568767| -2.506303 -2.506303| 0.842634 0.842634| 218.456870 218.456870|
| 55| 222.483515 222.483515| -3.030167 -3.030167| 0.421535 0.421535| 221.206193 221.206193|
| 56| 222.483515 222.483515| -3.030167 -3.030167| 0.421535 0.421535| 221.206193 221.206193|
| 57| 224.027174 224.027174| -1.716301 -1.716301| 0.288560 0.288560| 223.531918 223.531918|
| 58| 227.971985 227.971985| -5.099371 -5.099371| 0.192426 0.192426| 226.990733 226.990733|
| 59| 227.971985 227.971985| -5.099371 -5.099371| 0.192426 0.192426| 226.990733 226.990733|
| 60| 244.770155 244.770155| -11.147111 -11.147111| 0.036189 0.036189| 244.366754 244.366754|
| 61| 262.014783 262.014783| -2.723923 -2.723923| 0.520188 0.520188| 260.597831 260.597831|
| 62| 263.762842 263.762842| -2.029080 -2.029080| 0.866465 0.866465| 262.004714 262.004714|
| 63| 263.762842 263.762842| -2.029080 -2.029080| 0.866465 0.866465| 262.004714 262.004714|
| 64| 263.984206 263.984206| -3.043089 -3.043089| 0.503978 0.503978| 262.450555 262.450555|
| 65| 265.605635 265.605635| -2.034685 -2.034685| 0.523871 0.523871| 264.539722 264.539722|
| 66| 265.605635 265.605635| -2.034685 -2.034685| 0.523871 0.523871| 264.539722 264.539722|
| 67| 269.061797 269.061797| -1.845526 -1.845526| 0.566121 0.566121| 268.017006 268.017006|
| 68| 271.355259 271.355259| -2.894424 -2.894424| 0.426652 0.426652| 270.120347 270.120347|
| 69| 612.062852 612.062852| -0.974232 -0.974232| 0.969227 0.969227| 611.118601 611.118601|
| 70| 628.777706 628.777706| 1.871869 1.871869| 0.157231 0.157231| 629.072022 629.072022|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.417272 eV
UG0W0 LUMO energy: 0.745362 eV
UG0W0 HOMO-LUMO gap : 14.162634 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.037386 au
RPA@UG0W0 correlation energy: -0.031486 au
GM@UG0W0 total energy : -1.065422 au
GM@UG0W0 correlation energy: -0.059522 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.261111 | 7.105186 |
| 2 | 0.292883 | 7.969745 |
| 3 | 0.464534 | 12.640608 |
| 4 | 0.487600 | 13.268264 |
| 5 | 0.564607 | 15.363726 |
| 6 | 0.564607 | 15.363726 |
| 7 | 0.579201 | 15.760861 |
| 8 | 0.587783 | 15.994383 |
| 9 | 0.612343 | 16.662705 |
| 10 | 0.612343 | 16.662705 |
| 11 | 0.660885 | 17.983602 |
| 12 | 0.697091 | 18.968825 |
| 13 | 0.799962 | 21.768072 |
| 14 | 0.799962 | 21.768072 |
| 15 | 0.814294 | 22.158057 |
| 16 | 0.814294 | 22.158057 |
| 17 | 1.052481 | 28.639480 |
| 18 | 1.067103 | 29.037362 |
| 19 | 1.274734 | 34.687265 |
| 20 | 1.283634 | 34.929465 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.171464 1.372328 0.267954
3 -0.000000 -0.000000 -0.439683 0.193322 0.059870
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 0.000000 -0.000000 0.000000 0.000000
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 0.221285 0.048967 0.019188
9 0.148845 -1.325307 -0.000000 1.778593 0.726073
10 -1.325307 -0.148845 0.000000 1.778593 0.726073
11 0.000000 -0.000000 0.758425 0.575208 0.253431
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 -0.174332 0.067250 -0.000000 0.034914 0.018620
14 -0.067250 -0.174332 -0.000000 0.034914 0.018620
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 -0.211415 0.044696 0.031797
19 0.000000 -0.000000 -0.055983 0.003134 0.002663
20 -0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 7.105186 eV f = 0.0000 <S**2> = 0.3293
-------------------------------------------------------------
1A -> 2A = 0.693746
1A -> 4A = -0.127270
1B -> 2B = 0.693746
1B -> 4B = -0.127270
-------------------------------------------------------------
Excitation n. 2: 7.969745 eV f = 0.2680 <S**2> = 0.1270
-------------------------------------------------------------
1A -> 2A = -0.694739
1B -> 2B = 0.694739
-------------------------------------------------------------
Excitation n. 3: 12.640608 eV f = 0.0599 <S**2> = 1.2024
-------------------------------------------------------------
1A -> 3A = -0.692266
1B -> 3B = 0.692266
-------------------------------------------------------------
Excitation n. 4: 13.268264 eV f = 0.0000 <S**2> = 0.9812
-------------------------------------------------------------
1A -> 3A = 0.699100
1B -> 3B = 0.699100
-------------------------------------------------------------
Excitation n. 5: 15.363726 eV f = 0.0000 <S**2> = 1.2723
-------------------------------------------------------------
1A -> 5A = -0.390048
1A -> 6A = 0.576276
1A -> 8A = -0.115163
1B -> 5B = 0.690014
1B -> 8B = 0.109836
-------------------------------------------------------------
Excitation n. 6: 15.363726 eV f = 0.0000 <S**2> = 1.2723
-------------------------------------------------------------
1A -> 5A = -0.576276
1A -> 6A = -0.390048
1A -> 9A = -0.115163
1B -> 6B = -0.690014
1B -> 9B = 0.109836
-------------------------------------------------------------
Excitation n. 7: 15.760861 eV f = 0.0000 <S**2> = 0.9659
-------------------------------------------------------------
1A -> 2A = 0.125084
1A -> 4A = 0.687895
1B -> 2B = 0.125084
1B -> 4B = 0.687895
-------------------------------------------------------------
Excitation n. 8: 15.994383 eV f = 0.0192 <S**2> = 0.7536
-------------------------------------------------------------
1A -> 4A = -0.688165
1B -> 4B = 0.688165
-------------------------------------------------------------
Excitation n. 9: 16.662705 eV f = 0.7261 <S**2> = 0.7586
-------------------------------------------------------------
1A -> 5A = -0.281566
1A -> 6A = 0.626969
1A -> 8A = -0.162540
1B -> 5B = -0.686652
1B -> 8B = -0.132712
-------------------------------------------------------------
Excitation n. 10: 16.662705 eV f = 0.7261 <S**2> = 0.7586
-------------------------------------------------------------
1A -> 5A = 0.626969
1A -> 6A = 0.281566
1A -> 9A = 0.162540
1B -> 6B = -0.686652
1B -> 9B = 0.132712
-------------------------------------------------------------
Excitation n. 11: 17.983602 eV f = 0.2534 <S**2> = 1.2612
-------------------------------------------------------------
1A -> 4A = 0.111541
1A -> 7A = -0.686960
1B -> 4B = -0.111541
1B -> 7B = 0.686960
-------------------------------------------------------------
Excitation n. 12: 18.968825 eV f = 0.0000 <S**2> = 0.6548
-------------------------------------------------------------
1A -> 7A = 0.698849
1B -> 7B = 0.698849
-------------------------------------------------------------
Excitation n. 13: 21.768072 eV f = 0.0186 <S**2> = 1.2402
-------------------------------------------------------------
1A -> 5A = -0.165469
1A -> 8A = 0.199493
1A -> 9A = 0.657204
1B -> 6B = 0.143580
1B -> 8B = 0.617996
1B -> 9B = 0.299659
-------------------------------------------------------------
Excitation n. 14: 21.768072 eV f = 0.0186 <S**2> = 1.2402
-------------------------------------------------------------
1A -> 6A = -0.165469
1A -> 8A = -0.657204
1A -> 9A = 0.199493
1B -> 5B = 0.143580
1B -> 8B = -0.299659
1B -> 9B = 0.617996
-------------------------------------------------------------
Excitation n. 15: 22.158057 eV f = 0.0000 <S**2> = 0.7284
-------------------------------------------------------------
1A -> 5A = 0.116002
1A -> 8A = -0.379281
1A -> 9A = -0.583491
1B -> 8B = 0.685919
1B -> 9B = 0.117605
-------------------------------------------------------------
Excitation n. 16: 22.158057 eV f = 0.0000 <S**2> = 0.7284
-------------------------------------------------------------
1A -> 6A = -0.116002
1A -> 8A = -0.583491
1A -> 9A = 0.379281
1B -> 8B = 0.117605
1B -> 9B = -0.685919
-------------------------------------------------------------
Excitation n. 17: 28.639480 eV f = 0.0000 <S**2> = 1.3242
-------------------------------------------------------------
1A -> 10A = -0.696844
1B -> 10B = 0.696844
-------------------------------------------------------------
Excitation n. 18: 29.037362 eV f = 0.0318 <S**2> = 0.6769
-------------------------------------------------------------
1A -> 10A = 0.698073
1B -> 10B = 0.698073
-------------------------------------------------------------
Excitation n. 19: 34.687265 eV f = 0.0027 <S**2> = 1.1136
-------------------------------------------------------------
1A -> 11A = -0.701383
1B -> 11B = -0.701383
-------------------------------------------------------------
Excitation n. 20: 34.929465 eV f = 0.0000 <S**2> = 0.9672
-------------------------------------------------------------
1A -> 11A = -0.691336
1A -> 12A = -0.135187
1B -> 11B = 0.691336
1B -> 12B = -0.135187
Thomas-Reiche-Kuhn sum rule = 2.124289
-------------------------------------------------------------------------------
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 = -1.0058993569
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.496 seconds
Total CPU time for QuAcK = 19.722 seconds
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