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sfBSE/output/H2/SF-BSE/h2_sf_bse_37.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000144 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.374914 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
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 4.3463700886
------------------
Nuclear repulsion energy = 0.2300770481
------------------
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 = 1.126 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9822250147 | -0.6403110459 | 1.000000 |
| 2 | -0.9937671724 | -0.6366632559 | 0.019972 |
| 3 | -0.9951374433 | -0.6347477498 | 0.007273 |
| 4 | -0.9953116275 | -0.6339773374 | 0.002621 |
| 5 | -0.9953346190 | -0.6336791655 | 0.000936 |
| 6 | -0.9953377177 | -0.6335643412 | 0.000332 |
| 7 | -0.9953381410 | -0.6335201171 | 0.000117 |
| 8 | -0.9953381995 | -0.6335030739 | 0.000041 |
| 9 | -0.9953382076 | -0.6334965026 | 0.000014 |
| 10 | -0.9953382088 | -0.6334939681 | 0.000006 |
| 11 | -0.9953382089 | -0.6334929904 | 0.000002 |
| 12 | -0.9953382089 | -0.6334926132 | 0.000001 |
| 13 | -0.9953382090 | -0.6334924676 | 0.000000 |
| 14 | -0.9953382090 | -0.6334924114 | 0.000000 |
| 15 | -0.9953382090 | -0.6334923897 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4491977998 au
One-electron a energy: -1.4491977998 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0242987533 au
Kinetic a energy: 1.0242987533 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4734965531 au
Potential a energy: -2.4734965531 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2237825427 au
Two-electron aa energy: 0.2237825427 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8572749325 au
Hartree aa energy: 0.8572749325 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6334923897 au
Exchange a energy: -0.6334923897 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2254152571 au
Nuclear repulsion: 0.2300770481 au
UHF energy: -0.9953382090 au
-------------------------------------------------
UHF HOMO a energy: -12.634817 eV
UHF LUMO a energy: 6.639965 eV
UHF HOMOa-LUMOa gap: 19.274782 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.546123 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69177409 0.74805511 0.06691892 -0.06435404 -0.13299310
2 0.00489671 -0.00258280 0.17293805 -0.18708390 0.01931934
3 0.00481492 0.00049466 -1.88937197 1.90460531 -0.13631169
4 0.02695524 0.02649207 1.27500119 -1.83665380 0.11387048
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00048007 0.00003139 -0.05341901 -0.01157474 0.40034338
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00379339 -0.00273098 0.19446661 0.05096183 -1.43105872
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00391861 -0.00463886 -0.13398726 -0.02368936 0.86949029
14 -0.00053904 0.00051026 0.01766310 -0.01678871 -0.00174028
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00053904 0.00051026 0.01766310 -0.01678871 -0.00174028
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00038982 0.00048237 0.01738825 -0.01504844 0.00428779
20 0.00037615 0.00090559 0.19942104 -0.19453545 0.02061379
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00037615 0.00090559 0.19942104 -0.19453545 0.02061379
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00130252 -0.00006207 0.19387529 -0.20543823 0.00487778
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00054740 0.00021838 -0.03595430 -0.00876339 0.26251205
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 0.00054740 0.00021838 -0.03595430 -0.00876339 0.26251205
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00106296 0.00046793 -0.07808116 -0.01858833 0.58093240
36 -0.69177447 -0.74805496 0.06691920 0.06435403 -0.13299318
37 0.00489669 0.00258279 0.17293835 0.18708362 0.01931932
38 0.00481484 -0.00049487 -1.88937496 -1.90460230 -0.13631144
39 0.02695551 -0.02649178 1.27500410 1.83665179 0.11387020
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00048007 0.00003142 0.05341900 -0.01157486 -0.40034333
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00379339 -0.00273109 -0.19446656 0.05096227 1.43105852
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00391863 -0.00463877 0.13398724 -0.02368966 -0.86949011
49 -0.00053904 -0.00051026 0.01766313 0.01678868 -0.00174028
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00053904 -0.00051026 0.01766313 0.01678868 -0.00174028
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00038982 -0.00048237 0.01738827 0.01504841 0.00428779
55 0.00037616 -0.00090557 0.19942134 0.19453513 0.02061376
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00037616 -0.00090557 0.19942134 0.19453513 0.02061376
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00130251 0.00006208 0.19387562 0.20543792 0.00487776
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00054740 0.00021840 0.03595429 -0.00876347 -0.26251201
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 -0.00054740 0.00021840 0.03595429 -0.00876347 -0.26251201
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00106296 0.00046797 0.07808114 -0.01858851 -0.58093232
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.26284359
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08528262
3 0.00000000 0.00000000 0.00000000 0.00000000 0.79939611
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.79978471
5 0.33379983 -0.38134051 0.05837624 0.51170280 0.00000000
6 0.38134051 0.33379983 -0.51170280 0.05837624 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.59958505
8 -1.20543963 1.37712161 -0.21056831 -1.84575788 0.00000000
9 -1.37712161 -1.20543963 1.84575788 -0.21056831 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.17795339
11 0.66918045 -0.76448694 0.12438641 1.09032167 0.00000000
12 0.76448694 0.66918045 -1.09032167 0.12438641 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.44983067
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00589660
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00153631 0.00175512 0.00032641 0.00286114 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00589660
18 -0.00175512 -0.00153631 -0.00286114 0.00032641 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00923045
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09087402
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00868428 -0.00992112 -0.00180891 -0.01585616 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09087402
24 0.00992112 0.00868428 0.01585616 -0.00180891 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.05116075
26 0.48629369 -0.55555295 0.08476274 0.74299642 0.00000000
27 0.24845083 0.21747715 -0.33227810 0.03790705 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.38269105
29 0.21747715 -0.24845083 0.03790705 0.33227810 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.21806372 -0.24912095 0.03778680 0.33122407 0.00000000
32 0.55555295 0.48629369 -0.74299642 0.08476274 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.38269105
34 0.24912095 0.21806372 -0.33122407 0.03778680 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.86134460
36 0.00000000 0.00000000 0.00000000 0.00000000 0.26284356
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08528263
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.79939618
39 0.00000000 0.00000000 0.00000000 0.00000000 0.79978474
40 0.33379966 -0.38134032 -0.05837627 -0.51170311 0.00000000
41 0.38134032 0.33379966 0.51170311 -0.05837627 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.59958512
43 -1.20543902 1.37712091 0.21056844 1.84575898 0.00000000
44 -1.37712091 -1.20543902 -1.84575898 0.21056844 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.17795367
46 0.66918006 -0.76448650 -0.12438647 -1.09032224 0.00000000
47 0.76448650 0.66918006 1.09032224 -0.12438647 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.44983080
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00589660
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00153631 -0.00175512 0.00032641 0.00286114 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00589660
53 0.00175512 0.00153631 -0.00286114 0.00032641 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00923045
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09087403
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00868428 0.00992112 -0.00180891 -0.01585615 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09087403
59 -0.00992112 -0.00868428 0.01585615 -0.00180891 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.05116077
61 0.48629344 -0.55555267 -0.08476279 -0.74299686 0.00000000
62 0.24845071 0.21747704 0.33227830 -0.03790707 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38269110
64 0.21747704 -0.24845071 -0.03790707 -0.33227830 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.21806361 -0.24912082 -0.03778683 -0.33122426 0.00000000
67 0.55555267 0.48629344 0.74299686 -0.08476279 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38269110
69 0.24912082 0.21806361 0.33122426 -0.03778683 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.86134471
11 12 13 14 15
1 -1.98825186 -2.01363628 0.00000000 0.00000000 0.00000000
2 -0.88247683 -1.01704521 0.00000000 0.00000000 0.00000000
3 4.54889103 4.98363557 0.00000000 0.00000000 0.00000000
4 -0.38464532 -0.65539915 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -0.27981425 1.45985211 -0.02536282
6 0.00000000 0.00000000 -1.45985211 -0.27981425 -1.58229631
7 -0.16455225 0.17368697 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 1.06233518 -5.54243490 0.09631394
9 0.00000000 0.00000000 5.54243490 1.06233518 6.00868564
10 0.60170708 -0.64499776 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -0.19107150 0.99686177 -0.01921792
12 0.00000000 0.00000000 -0.99686177 -0.19107150 -1.19893794
13 -0.19969646 0.27266048 0.00000000 0.00000000 0.00000000
14 -0.03726890 -0.04434919 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00511130 -0.02666679 -0.00039349
17 -0.03726890 -0.04434919 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 0.02666679 0.00511130 -0.02454849
19 -0.04699070 -0.03418383 0.00000000 0.00000000 0.00000000
20 -0.66686640 -0.69234768 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.03419568 0.17840632 0.00277240
23 -0.66686640 -0.69234768 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 -0.17840632 -0.03419568 0.17295993
25 -0.59875033 -0.77734694 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 -0.41382204 2.15900007 -0.03744212
27 0.00000000 0.00000000 -0.96553418 -0.18506684 -1.04463795
28 -0.10842818 0.11050074 0.00000000 0.00000000 0.00000000
29 0.00000000 0.00000000 -0.18506684 0.96553418 -0.01674463
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.18578859 0.96929968 -0.01670555
32 0.00000000 0.00000000 -2.15900007 -0.41382204 -2.33588146
33 -0.10842818 0.11050074 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 -0.96929968 -0.18578859 -1.04219993
35 -0.24143377 0.25023934 0.00000000 0.00000000 0.00000000
36 -1.98825152 2.01363654 0.00000000 0.00000000 0.00000000
37 -0.88247668 1.01704534 0.00000000 0.00000000 0.00000000
38 4.54889035 -4.98363627 0.00000000 0.00000000 0.00000000
39 -0.38464524 0.65539922 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 -0.27981398 1.45985069 0.02536284
41 0.00000000 0.00000000 -1.45985069 -0.27981398 1.58229761
42 0.16455227 0.17368695 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 1.06233414 -5.54242948 -0.09631402
44 0.00000000 0.00000000 5.54242948 1.06233414 -6.00869053
45 -0.60170716 -0.64499766 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 -0.19107128 0.99686065 0.01921793
47 0.00000000 0.00000000 -0.99686065 -0.19107128 1.19893878
48 0.19969650 0.27266045 0.00000000 0.00000000 0.00000000
49 -0.03726890 0.04434920 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00511131 0.02666681 -0.00039349
52 -0.03726890 0.04434920 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 -0.02666681 -0.00511131 -0.02454844
54 -0.04699069 0.03418384 0.00000000 0.00000000 0.00000000
55 -0.66686631 0.69234780 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.03419570 -0.17840642 0.00277239
58 -0.66686631 0.69234780 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 0.17840642 0.03419570 0.17295960
60 -0.59875024 0.77734702 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 -0.41382164 2.15899798 0.03744216
62 0.00000000 0.00000000 -0.96553325 -0.18506666 1.04463880
63 0.10842819 0.11050072 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 -0.18506666 0.96553325 0.01674464
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.18578841 0.96929875 0.01670556
67 0.00000000 0.00000000 -2.15899798 -0.41382164 2.33588338
68 0.10842819 0.11050072 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 -0.96929875 -0.18578841 1.04220080
70 0.24143380 0.25023930 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.37275213 -0.18023089 -0.20754580 0.00000000
2 0.00000000 0.06040530 -0.06962731 -0.10097021 0.00000000
3 0.00000000 -0.60473648 0.36400592 0.69956304 0.00000000
4 0.00000000 0.05094859 -0.39301935 -0.10271190 0.00000000
5 -1.58229631 0.00000000 0.00000000 0.00000000 -0.18658631
6 0.02536282 0.00000000 0.00000000 0.00000000 0.40271482
7 0.00000000 -1.29406526 -1.56090703 -1.09426853 0.00000000
8 6.00868564 0.00000000 0.00000000 0.00000000 0.71181467
9 -0.09631394 0.00000000 0.00000000 0.00000000 -1.53633096
10 0.00000000 4.84696150 5.97581815 4.20360796 0.00000000
11 -1.19893794 0.00000000 0.00000000 0.00000000 -0.15200819
12 0.01921792 0.00000000 0.00000000 0.00000000 0.32808384
13 0.00000000 -0.89410927 -1.46749730 -0.75246320 0.00000000
14 0.00000000 0.05532014 0.00675716 -0.03908512 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.02454849 0.00000000 0.00000000 0.00000000 -0.04375436
17 0.00000000 0.05532014 0.00675716 -0.03908512 0.00000000
18 0.00039349 0.00000000 0.00000000 0.00000000 0.09443634
19 0.00000000 -0.08076444 -0.02041032 0.05581685 0.00000000
20 0.00000000 -0.22130503 -0.09113132 0.12725023 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.17295993 0.00000000 0.00000000 0.00000000 0.30888779
23 0.00000000 -0.22130503 -0.09113132 0.12725023 0.00000000
24 -0.00277240 0.00000000 0.00000000 0.00000000 -0.66668179
25 0.00000000 0.64987070 0.16728447 -0.58404622 0.00000000
26 -2.33588146 0.00000000 0.00000000 0.00000000 -0.27571935
27 0.01674463 0.00000000 0.00000000 0.00000000 0.26613383
28 0.00000000 -0.87284188 -1.01368573 -0.72055004 0.00000000
29 -1.04463795 0.00000000 0.00000000 0.00000000 -0.12330544
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.04219993 0.00000000 0.00000000 0.00000000 -0.12113535
32 0.03744212 0.00000000 0.00000000 0.00000000 0.59509334
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32 -3.66521439 0.01025017 0.00000000 0.00000000 0.00000000
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34 -1.64870750 0.00461079 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.98178991 0.08350197 0.04213774
36 0.00000000 0.00000000 0.26907311 -54.11126419 54.88000889
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38 0.00000000 0.00000000 -0.24907947 31.87292327 -32.60743867
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42 0.00000000 0.00000000 -1.21832607 -0.07068787 0.00781102
43 0.01840867 6.58249649 0.00000000 0.00000000 0.00000000
44 -6.58249649 0.01840867 0.00000000 0.00000000 0.00000000
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46 -0.00144308 -0.51601244 0.00000000 0.00000000 0.00000000
47 0.51601244 -0.00144308 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.69719173 -0.00611830 0.06565784
49 0.00000000 0.00000000 0.01764953 -3.50206960 3.53407648
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51 -0.00006218 -0.02223422 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01764953 -3.50206960 3.53407648
53 0.02223422 -0.00006218 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.00994985 -3.50220173 3.56401627
55 0.00000000 0.00000000 0.01808006 -3.26564105 3.39044766
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00006368 0.02277179 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01808006 -3.26564105 3.39044766
59 -0.02277179 0.00006368 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.06196759 -3.31145900 3.29586796
61 -0.01025024 -3.66523864 0.00000000 0.00000000 0.00000000
62 1.63914455 -0.00458405 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.78076365 -0.03976775 0.00870868
64 -0.00458405 -1.63914455 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00461082 -1.64871830 0.00000000 0.00000000 0.00000000
67 3.66523864 -0.01025024 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.78076365 -0.03976775 0.00870868
69 1.64871830 -0.00461082 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.98179296 -0.08350196 0.04213776
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49805193 -0.54985448 -0.04498508 -0.06602308 0.00000000
2 0.00535850 -0.02769105 -0.25460681 0.27407457 0.00000000
3 -0.48533439 0.65161354 2.17097308 -2.18021492 0.00000000
4 0.48316048 -0.88875478 -1.18278625 1.68156686 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.52458862
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.16596924
7 -0.00375894 -0.00710897 0.09695897 0.02689763 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.91106644
9 0.00000000 0.00000000 0.00000000 0.00000000 0.60462279
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11 0.00000000 0.00000000 0.00000000 0.00000000 -1.00105822
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.31671459
13 -0.00831916 -0.01652100 0.22653687 0.07325129 0.00000000
14 0.00575965 -0.00704217 -0.01926977 0.01766380 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00231839
17 0.00575965 -0.00704217 -0.01926977 0.01766380 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00073349
19 0.00556646 -0.00643619 -0.01840226 0.01563054 0.00000000
20 0.04737079 -0.06504192 -0.23499078 0.22782515 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01281194
23 0.04737079 -0.06504192 -0.23499078 0.22782515 0.00000000
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25 0.04788272 -0.06771556 -0.23016510 0.24100802 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.76605088
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.10838804
28 -0.00298406 -0.00520900 0.06464956 0.01830332 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.24236301
33 -0.00298406 -0.00520900 0.06464956 0.01830332 0.00000000
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35 -0.00595725 -0.01117453 0.14128944 0.04002545 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00231839
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53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00073349
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55 0.04737077 0.06504199 -0.23499018 -0.22782582 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01281194
58 0.04737077 0.06504199 -0.23499018 -0.22782582 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00405344
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.10838801
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68 0.00298407 -0.00520898 -0.06464960 0.01830310 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.10864472
70 0.00595727 -0.01117449 -0.14128954 0.04002497 0.00000000
6 7 8 9 10
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2 0.00000000 0.08595292 0.00000000 0.00000000 0.05533618
3 0.00000000 -0.55235719 0.00000000 0.00000000 -0.62729334
4 0.00000000 0.25354693 0.00000000 0.00000000 0.71942728
5 0.16596924 0.00000000 -0.15748085 0.54087922 0.00000000
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7 0.00000000 0.43910558 0.00000000 0.00000000 0.65594558
8 -0.60462279 0.00000000 0.57358638 -1.97002329 0.00000000
9 1.91106644 0.00000000 1.97002329 0.57358638 0.00000000
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11 0.31671459 0.00000000 -0.31856233 1.09412504 0.00000000
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24 -0.01281194 0.00000000 0.01550238 0.00451363 0.00000000
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27 -0.34258837 0.00000000 -0.35212298 -0.10252312 0.00000000
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29 0.10838804 0.00000000 -0.10252312 0.35212298 0.00000000
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31 0.10864475 0.00000000 -0.10222511 0.35109944 0.00000000
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33 0.00000000 0.28881891 0.00000000 0.00000000 0.41970804
34 -0.34339977 0.00000000 -0.35109944 -0.10222511 0.00000000
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36 0.00000000 -0.08515345 0.00000000 0.00000000 -0.23976245
37 0.00000000 0.08595299 0.00000000 0.00000000 -0.05533616
38 0.00000000 -0.55235758 0.00000000 0.00000000 0.62729319
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43 -0.60462268 0.00000000 -0.57358659 1.97002402 0.00000000
44 1.91106607 0.00000000 -1.97002402 -0.57358659 0.00000000
45 0.00000000 1.58912701 0.00000000 0.00000000 -2.40483317
46 0.31671450 0.00000000 0.31856243 -1.09412535 0.00000000
47 -1.00105796 0.00000000 1.09412535 0.31856243 0.00000000
48 0.00000000 -0.88923103 0.00000000 0.00000000 1.51297177
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00073349 0.00000000 -0.00084279 0.00289462 0.00000000
52 0.00000000 0.00112938 0.00000000 0.00000000 -0.00466306
53 -0.00231839 0.00000000 -0.00289462 -0.00084279 0.00000000
54 0.00000000 0.00821181 0.00000000 0.00000000 -0.00837110
55 0.00000000 0.07065139 0.00000000 0.00000000 -0.07134119
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57 -0.00405344 0.00000000 0.00451363 -0.01550238 0.00000000
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61 0.24236297 0.00000000 0.22924876 -0.78737120 0.00000000
62 -0.34258830 0.00000000 0.35212311 0.10252316 0.00000000
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69 -0.34339970 0.00000000 0.35109957 0.10222515 0.00000000
70 0.00000000 -0.63929623 0.00000000 0.00000000 0.94477712
11 12 13 14 15
1 -2.05320886 2.08168479 0.00000000 0.00000000 0.00000000
2 -0.86107737 1.00487022 0.00000000 0.00000000 0.00000000
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28 -0.10960083 -0.11358423 0.00000000 0.00000000 0.00000000
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52 -0.03888001 -0.04643118 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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21 22 23 24 25
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61 62 63 64 65
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55 -0.09463583 -0.67749463 0.72962364 0.00000000 0.00000000
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60 -0.05365362 -0.71054605 0.63182566 0.00000000 0.00000000
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63 -1.60928355 0.08209351 -0.01450728 0.00000000 0.00000000
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68 -1.60928355 0.08209351 -0.01450728 0.00000000 0.00000000
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70 -3.61984992 0.20011633 0.00707840 0.00000000 0.00000000
66 67 68 69 70
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2 0.00000000 0.00000000 -0.10812286 26.23368170 26.48551496
3 0.00000000 0.00000000 -0.24976869 31.87333858 32.60788074
4 0.00000000 0.00000000 0.07322982 15.27427261 15.28301243
5 -0.00625281 1.00452023 0.00000000 0.00000000 0.00000000
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31 -0.01020646 1.63967673 0.00000000 0.00000000 0.00000000
32 3.64524032 0.02269044 0.00000000 0.00000000 0.00000000
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34 1.63967673 0.01020646 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.96053081 0.08356473 0.04225089
36 0.00000000 0.00000000 -0.27094902 -54.11317891 54.88194899
37 0.00000000 0.00000000 0.10812273 26.23367335 -26.48552323
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51 0.00013690 -0.02199303 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.01740888 -3.50196865 3.53397150
53 -0.02199303 -0.00013690 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.01017764 -3.50210112 3.56391900
55 0.00000000 0.00000000 -0.01831098 -3.26540520 3.39022418
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00014018 0.02251960 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.01831098 -3.26540520 3.39022418
59 0.02251960 0.00014018 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.06150145 -3.31122115 3.29565341
61 0.02269062 -3.64526912 0.00000000 0.00000000 0.00000000
62 -1.63021391 -0.01014755 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.77129187 -0.03980313 0.00875733
64 0.01014755 -1.63021391 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.01020654 -1.63968956 0.00000000 0.00000000 0.00000000
67 -3.64526912 -0.02269062 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.77129187 -0.03980313 0.00875733
69 -1.63968956 -0.01020654 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.96053443 -0.08356472 0.04225091
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.53731174
2 -0.46432096
3 0.24401420
4 0.25821059
5 0.42241635
6 0.42772929
7 0.42772929
8 0.53577767
9 0.53577767
10 0.75577520
11 1.08774651
12 1.17413684
13 1.79212926
14 1.79212926
15 1.84558952
16 1.84558952
17 1.88645037
18 1.88669341
19 1.98362692
20 2.01009907
21 2.01009907
22 2.05947495
23 2.05947495
24 2.07721024
25 2.07721024
26 2.18654344
27 2.18654344
28 2.61667012
29 3.08941774
30 3.09270799
31 4.39927363
32 4.41846124
33 4.41846124
34 4.46495215
35 4.46495215
36 4.66488937
37 6.04454231
38 6.05192856
39 6.05192856
40 6.05526426
41 6.05526426
42 6.05647450
43 6.05647450
44 6.05654520
45 6.05654520
46 6.05689907
47 6.05689907
48 6.06724490
49 6.06724490
50 6.11892123
51 8.03136300
52 8.07415597
53 8.07415597
54 8.11746694
55 8.11746694
56 8.12928106
57 8.12928106
58 8.19420376
59 8.19420376
60 8.50496133
61 9.64575274
62 9.66302591
63 9.66303003
64 9.69393513
65 9.69393513
66 9.72213748
67 9.72213748
68 9.86877144
69 22.32524593
70 22.85691746
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02006965
2 0.09368078
3 0.34247373
4 0.36888379
5 0.49439389
6 0.49439389
7 0.51416006
8 0.60371351
9 0.60371351
10 0.81919093
11 1.19338090
12 1.26239368
13 1.86313490
14 1.86313490
15 1.91290524
16 1.91290524
17 1.93742206
18 1.95654516
19 2.04553490
20 2.05683845
21 2.05683845
22 2.10478022
23 2.10478022
24 2.12237791
25 2.12237791
26 2.23201555
27 2.23201555
28 2.66071493
29 3.16367544
30 3.16850459
31 4.44715187
32 4.46757841
33 4.46757841
34 4.51344754
35 4.51344754
36 4.71226914
37 6.07698621
38 6.08423447
39 6.08423447
40 6.08741480
41 6.08741480
42 6.08858820
43 6.08858820
44 6.08865614
45 6.08865614
46 6.08898830
47 6.08898830
48 6.09923563
49 6.09923563
50 6.15078469
51 8.07696091
52 8.11941148
53 8.11941148
54 8.16234249
55 8.16234249
56 8.17405162
57 8.17405162
58 8.23850995
59 8.23850995
60 8.54723002
61 9.69025464
62 9.72556068
63 9.72566850
64 9.73778511
65 9.73778511
66 9.76567150
67 9.76567150
68 9.91094633
69 22.33759597
70 22.86933034
Total CPU time for UHF = 1.191 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.889 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 | 0.725585 | 19.744177 |
| 2 | 0.739057 | 20.110767 |
| 3 | 0.812437 | 22.107542 |
| 4 | 0.818608 | 22.275456 |
| 5 | 0.914162 | 24.875610 |
| 6 | 0.914162 | 24.875610 |
| 7 | 0.922353 | 25.098506 |
| 8 | 0.980124 | 26.670529 |
| 9 | 0.980124 | 26.670529 |
| 10 | 1.002252 | 27.272663 |
| 11 | 1.059184 | 28.821873 |
| 12 | 1.059184 | 28.821873 |
| 13 | 1.105617 | 30.085380 |
| 14 | 1.105617 | 30.085380 |
| 15 | 1.258766 | 34.252770 |
| 16 | 1.320489 | 35.932327 |
| 17 | 1.589374 | 43.249074 |
| 18 | 1.633684 | 44.454802 |
| 19 | 1.707869 | 46.473473 |
| 20 | 1.753955 | 47.727547 |
-------------------------------------------------------------
*** 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| -14.620997 0.546123| 0.100199 -0.838146| 0.961804 0.980673| -14.524625 -0.275824|
| 2| -12.634817 2.549184| 0.005263 -0.796717| 0.964544 0.981318| -12.629740 1.767351|
| 3| 6.639965 9.319185| -0.156273 -0.862857| 0.994197 0.973642| 6.484599 8.479071|
| 4| 7.026268 10.037839| -0.136042 -1.061742| 0.994850 0.967328| 6.890927 9.010786|
| 5| 11.494534 13.453143| -0.408761 -0.587796| 0.986573 0.979068| 11.091262 12.877650|
| 6| 11.639107 13.453143| -0.309390 -0.587796| 0.989841 0.979068| 11.332860 12.877650|
| 7| 11.639107 13.991008| -0.309390 -0.805139| 0.989841 0.971300| 11.332860 13.208977|
| 8| 14.579253 16.427881| -0.345019 -0.655261| 0.988792 0.973429| 14.238100 15.790031|
| 9| 14.579253 16.427881| -0.345019 -0.655261| 0.988792 0.973429| 14.238100 15.790031|
| 10| 20.565691 22.291321| -0.471789 -1.007554| 0.982005 0.687040| 20.102391 21.599091|
| 11| 29.599090 32.473548| -0.042034 1.970319| 0.314886 0.068837| 29.585854 32.609179|
| 12| 31.949891 34.351482| -0.346019 -1.442620| 0.381736 0.214271| 31.817803 34.042370|
| 13| 48.766321 50.698483| -0.773413 -0.931546| 0.926981 0.909816| 48.049382 49.850947|
| 14| 48.766321 50.698483| -0.773413 -0.931546| 0.926981 0.909816| 48.049382 49.850947|
| 15| 50.221049 52.052803| -0.698155 -0.853497| 0.800361 0.776264| 49.662273 51.390264|
| 16| 50.221049 52.052803| -0.698155 -0.853497| 0.800361 0.776264| 49.662273 51.390264|
| 17| 51.332929 52.719939| -0.630575 -0.609998| 0.727947 0.731926| 50.873904 52.273466|
| 18| 51.339543 53.240306| -1.025778 -1.175026| 0.841531 0.829285| 50.476319 52.265874|
| 19| 53.977238 55.661840| -0.806003 -0.909744| 0.796453 0.695318| 53.335294 55.029279|
| 20| 54.697582 55.969425| -0.344962 -0.430410| 0.896160 0.882840| 54.388441 55.589441|
| 21| 54.697582 55.969425| -0.344962 -0.430410| 0.896160 0.882840| 54.388441 55.589441|
| 22| 56.041168 57.273987| -0.565056 -0.664665| 0.953056 0.948049| 55.502638 56.643852|
| 23| 56.041168 57.273987| -0.565056 -0.664665| 0.953056 0.948049| 55.502638 56.643852|
| 24| 56.523770 57.752845| -0.576969 -0.677726| 0.951725 0.946511| 55.974653 57.111370|
| 25| 56.523770 57.752845| -0.576969 -0.677726| 0.951725 0.946511| 55.974653 57.111370|
| 26| 59.498878 60.736237| -0.719772 -1.008837| 0.572571 0.741417| 59.086757 59.988268|
| 27| 59.498878 60.736237| -0.719772 -1.008837| 0.572571 0.741417| 59.086757 59.988268|
| 28| 71.203221 72.401741| -1.470154 -2.065739| 0.231893 0.209164| 70.862303 71.969662|
| 29| 84.067339 86.087994| -0.117707 -0.207175| 0.650437 0.535420| 83.990778 85.977068|
| 30| 84.156871 86.219401| -0.158753 -0.401830| 0.482366 0.510268| 84.080294 86.014360|
| 31| 119.710333 121.013166| -0.841042 -0.112874| 0.303448 0.283049| 119.455120 120.981217|
| 32| 120.232454 121.569001| -0.605537 -0.651519| 0.895866 0.862866| 119.689974 121.006827|
| 33| 120.232454 121.569001| -0.605537 -0.651519| 0.895866 0.862866| 119.689974 121.006827|
| 34| 121.497536 122.817163| -0.711908 -0.743169| 0.796080 0.808739| 120.930800 122.216133|
| 35| 121.497536 122.817163| -0.711908 -0.743169| 0.796080 0.808739| 120.930800 122.216133|
| 36| 126.938105 128.227375| -0.853951 -0.941723| 0.915711 0.912074| 126.156133 127.368453|
| 37| 164.480374 165.363218| -0.682977 -0.709799| 0.932830 0.944371| 163.843273 164.692904|
| 38| 164.681364 165.560453| -0.770170 -0.792544| 0.862885 0.936267| 164.016796 164.818419|
| 39| 164.681364 165.560453| -0.770170 -0.792544| 0.862885 0.936267| 164.016796 164.818419|
| 40| 164.772133 165.646994| -0.779293 -0.818354| 0.959311 0.957100| 164.024549 164.863747|
| 41| 164.772133 165.646994| -0.779293 -0.818354| 0.959311 0.957100| 164.024549 164.863747|
| 42| 164.805066 165.678924| -0.778207 -0.817668| 0.959946 0.957747| 164.058029 164.895805|
| 43| 164.805066 165.678924| -0.778207 -0.817668| 0.959946 0.957747| 164.058029 164.895805|
| 44| 164.806989 165.680772| -0.778148 -0.817602| 0.959937 0.957738| 164.060016 164.897724|
| 45| 164.806989 165.680772| -0.778148 -0.817602| 0.959937 0.957738| 164.060016 164.897724|
| 46| 164.816619 165.689811| -0.781172 -0.820132| 0.959146 0.956944| 164.067360 164.904991|
| 47| 164.816619 165.689811| -0.781172 -0.820132| 0.959146 0.956944| 164.067360 164.904991|
| 48| 165.098143 165.968655| -0.766050 -0.802012| 0.954244 0.950567| 164.367144 165.206289|
| 49| 165.098143 165.968655| -0.766050 -0.802012| 0.954244 0.950567| 164.367144 165.206289|
| 50| 166.504328 167.371377| -0.824508 -0.856497| 0.939009 0.947800| 165.730107 166.559589|
| 51| 218.544519 219.785301| -1.677307 -1.745934| 0.874305 0.881763| 217.078041 218.245802|
| 52| 219.708975 220.940440| -1.982642 -2.064597| 0.873134 0.876970| 217.977863 219.129851|
| 53| 219.708975 220.940440| -1.982642 -2.064597| 0.873134 0.876970| 217.977863 219.129851|
| 54| 220.887526 222.108652| -2.191822 -2.287836| 0.869599 0.862766| 218.981520 220.134786|
| 55| 220.887526 222.108652| -2.191822 -2.287836| 0.869599 0.862766| 218.981520 220.134786|
| 56| 221.209005 222.427274| -2.234369 -2.332673| 0.864442 0.857147| 219.277522 220.427830|
| 57| 221.209005 222.427274| -2.234369 -2.332673| 0.864442 0.857147| 219.277522 220.427830|
| 58| 222.975642 224.181274| -2.407654 -2.517385| 0.832184 0.820025| 220.972031 222.116955|
| 59| 222.975642 224.181274| -2.407654 -2.517385| 0.832184 0.820025| 220.972031 222.116955|
| 60| 231.431786 232.581976| -1.147745 -2.159429| 0.119682 0.140583| 231.294421 232.278397|
| 61| 262.474301 263.685260| -1.572881 -1.604942| 0.922367 0.924271| 261.023528 262.201858|
| 62| 262.944328 264.645986| -2.727424 -2.911371| 0.837191 0.848334| 260.660952 262.176173|
| 63| 262.944440 264.648920| -2.763765 -2.896080| 0.817225 0.844843| 260.685823 262.202186|
| 64| 263.785411 264.978630| -1.667265 -1.735392| 0.917426 0.910805| 262.255818 263.398026|
| 65| 263.785411 264.978630| -1.667265 -1.735392| 0.917426 0.910805| 262.255818 263.398026|
| 66| 264.552836 265.737457| -1.736925 -1.774403| 0.834749 0.835152| 263.102940 264.255561|
| 67| 264.552836 265.737457| -1.736925 -1.774403| 0.834749 0.835152| 263.102940 264.255561|
| 68| 268.542949 269.690586| -1.898486 -1.976316| 0.900333 0.894042| 266.833679 267.923676|
| 69| 607.500885 607.836947| -0.848381 -0.851369| 0.973064 0.972855| 606.675356 607.008688|
| 70| 621.968404 622.306176| -1.667640 -1.668199| 0.873974 0.868376| 620.510930 620.857553|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.275824 eV
UG0W0 HOMO-LUMO gap : -0.275824 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.024058 au
RPA@UG0W0 correlation energy: -0.028719 au
GM@UG0W0 total energy : -1.050293 au
GM@UG0W0 correlation energy: -0.054955 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.010365 | 0.282054 |
| 2 | 0.024604 | 0.669508 |
| 3 | 0.307642 | 8.371376 |
| 4 | 0.325530 | 8.858121 |
| 5 | 0.448100 | 12.193432 |
| 6 | 0.450819 | 12.267412 |
| 7 | 0.570737 | 15.530556 |
| 8 | 0.570737 | 15.530556 |
| 9 | 0.598015 | 16.272808 |
| 10 | 0.598015 | 16.272808 |
| 11 | 0.601323 | 16.362828 |
| 12 | 0.621992 | 16.925252 |
| 13 | 0.637821 | 17.355982 |
| 14 | 0.660208 | 17.965174 |
| 15 | 0.813672 | 22.141134 |
| 16 | 0.813672 | 22.141134 |
| 17 | 0.845609 | 23.010198 |
| 18 | 0.845609 | 23.010198 |
| 19 | 0.963487 | 26.217818 |
| 20 | 1.024801 | 27.886246 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.282054 eV f = 0.0000 <S**2> = 0.0062
-------------------------------------------------------------
1A -> 2B = -0.465684
1A -> 4B = -0.252419
2A -> 1B = -0.796776
2A -> 3B = -0.269463
-------------------------------------------------------------
Excitation n. 2: 0.669508 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = 0.665266
1A -> 3B = 0.246972
2A -> 2B = 0.623690
2A -> 4B = 0.309400
-------------------------------------------------------------
Excitation n. 3: 8.371376 eV f = 0.0000 <S**2> = 0.1731
-------------------------------------------------------------
1A -> 1B = 0.688624
1A -> 7B = 0.150072
2A -> 2B = -0.699112
-------------------------------------------------------------
Excitation n. 4: 8.858121 eV f = 0.0000 <S**2> = 0.2027
-------------------------------------------------------------
1A -> 2B = -0.756782
1A -> 4B = -0.225983
2A -> 1B = 0.572403
2A -> 3B = -0.108991
2A -> 7B = 0.183204
-------------------------------------------------------------
Excitation n. 5: 12.193432 eV f = 0.0000 <S**2> = 0.9704
-------------------------------------------------------------
1A -> 2B = -0.370180
1A -> 4B = 0.428006
2A -> 1B = -0.190112
2A -> 3B = 0.786256
-------------------------------------------------------------
Excitation n. 6: 12.267412 eV f = 0.0000 <S**2> = 0.9956
-------------------------------------------------------------
1A -> 1B = 0.269995
1A -> 3B = -0.546356
2A -> 2B = 0.301555
2A -> 4B = -0.718546
-------------------------------------------------------------
Excitation n. 7: 15.530556 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.423715
2A -> 5B = 0.789824
2A -> 6B = -0.436904
-------------------------------------------------------------
Excitation n. 8: 15.530556 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.423715
2A -> 5B = -0.436904
2A -> 6B = -0.789824
-------------------------------------------------------------
Excitation n. 9: 16.272808 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.768187
2A -> 8B = 0.320008
2A -> 9B = -0.547773
-------------------------------------------------------------
Excitation n. 10: 16.272808 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.768187
2A -> 8B = 0.547773
2A -> 9B = 0.320008
-------------------------------------------------------------
Excitation n. 11: 16.362828 eV f = 0.0000 <S**2> = 0.9699
-------------------------------------------------------------
1A -> 2B = 0.241703
1A -> 4B = -0.150755
1A -> 10B = -0.208028
2A -> 7B = 0.929195
-------------------------------------------------------------
Excitation n. 12: 16.925252 eV f = 0.0000 <S**2> = 0.9520
-------------------------------------------------------------
1A -> 3B = 0.729394
1A -> 7B = 0.356925
2A -> 2B = 0.128435
2A -> 4B = -0.552589
-------------------------------------------------------------
Excitation n. 13: 17.355982 eV f = 0.0000 <S**2> = 0.8671
-------------------------------------------------------------
1A -> 2B = -0.119940
1A -> 4B = 0.810165
1A -> 10B = -0.103475
2A -> 3B = -0.531959
2A -> 7B = 0.182652
-------------------------------------------------------------
Excitation n. 14: 17.965174 eV f = 0.0000 <S**2> = 0.8980
-------------------------------------------------------------
1A -> 3B = -0.306450
1A -> 7B = 0.861270
2A -> 2B = 0.119393
2A -> 4B = 0.233799
2A -> 10B = -0.300018
-------------------------------------------------------------
Excitation n. 15: 22.141134 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.632022
2A -> 8B = -0.504120
2A -> 9B = 0.582410
-------------------------------------------------------------
Excitation n. 16: 22.141134 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.632022
2A -> 8B = 0.582410
2A -> 9B = 0.504120
-------------------------------------------------------------
Excitation n. 17: 23.010198 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.900628
2A -> 5B = 0.370399
2A -> 6B = -0.214853
-------------------------------------------------------------
Excitation n. 18: 23.010198 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.900628
2A -> 5B = 0.214853
2A -> 6B = 0.370399
-------------------------------------------------------------
Excitation n. 19: 26.217818 eV f = 0.0000 <S**2> = 0.9976
-------------------------------------------------------------
1A -> 7B = -0.307428
1A -> 11B = -0.105576
2A -> 10B = -0.938908
-------------------------------------------------------------
Excitation n. 20: 27.886246 eV f = 0.0000 <S**2> = 0.9978
-------------------------------------------------------------
1A -> 10B = 0.958119
2A -> 7B = 0.221462
2A -> 11B = 0.130434
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
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 = -0.9953382090
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.485 seconds
Total CPU time for QuAcK = 17.692 seconds
Reference in New Issue Copy Permalink