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sfBSE/output/H2/SF-BSE/h2_sf_bse_60.out

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H2 output
2021-01-19 14:09:55 +01:00
209 significant shell pairs computed in 0.000103 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.937659 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 6.5195551328
------------------
Nuclear repulsion energy = 0.1533846987
------------------
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 = 0.840 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9926642294 | -0.6224476992 | 1.000000 |
| 2 | -0.9989492353 | -0.6250642904 | 0.013165 |
| 3 | -0.9996309641 | -0.6254296099 | 0.005371 |
| 4 | -0.9997232469 | -0.6255383572 | 0.002155 |
| 5 | -0.9997367974 | -0.6255801065 | 0.000857 |
| 6 | -0.9997388416 | -0.6255968093 | 0.000339 |
| 7 | -0.9997391530 | -0.6256034990 | 0.000134 |
| 8 | -0.9997392006 | -0.6256061683 | 0.000053 |
| 9 | -0.9997392079 | -0.6256072301 | 0.000021 |
| 10 | -0.9997392091 | -0.6256076515 | 0.000008 |
| 11 | -0.9997392092 | -0.6256078186 | 0.000003 |
| 12 | -0.9997392093 | -0.6256078847 | 0.000001 |
| 13 | -0.9997392093 | -0.6256079109 | 0.000001 |
| 14 | -0.9997392093 | -0.6256079212 | 0.000000 |
| 15 | -0.9997392093 | -0.6256079253 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3062585339 au
One-electron a energy: -1.3062585339 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0013361445 au
Kinetic a energy: 1.0013361445 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3075946785 au
Potential a energy: -2.3075946785 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1531346259 au
Two-electron aa energy: 0.1531346259 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7787425512 au
Hartree aa energy: 0.7787425512 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6256079253 au
Exchange a energy: -0.6256079253 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1531239080 au
Nuclear repulsion: 0.1533846987 au
UHF energy: -0.9997392093 au
-------------------------------------------------
UHF HOMO a energy: -13.434902 eV
UHF LUMO a energy: 6.143042 eV
UHF HOMOa-LUMOa gap: 19.577944 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.841981 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 -0.70676619 0.72342930 0.00504668 -0.08642551 0.05329177
2 0.00346530 -0.00347650 -0.14449307 -0.19168337 0.02812248
3 0.00628267 -0.00459623 1.64611529 1.96017161 -0.42196085
4 0.00404540 0.00032494 -1.25302007 -1.57040874 0.28612757
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00027665 -0.00025793 -0.04611380 0.06115617 -0.56302599
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00070618 0.00062509 0.16479217 -0.21841913 2.03584924
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00082359 -0.00091428 -0.10041132 0.13725737 -1.07260579
14 -0.00050526 0.00051306 -0.01571769 -0.01722846 0.00415184
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00050526 0.00051306 -0.01571769 -0.01722846 0.00415184
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00051256 0.00050388 -0.01560335 -0.01714960 0.00649880
20 -0.00069524 0.00065685 -0.17425393 -0.20603224 0.05131371
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00069524 0.00065685 -0.17425393 -0.20603224 0.05131371
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00076364 0.00058880 -0.17593790 -0.20474360 0.04164250
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00015957 -0.00014453 -0.02983001 0.03952999 -0.36782258
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 -0.00015957 -0.00014453 -0.02983001 0.03952999 -0.36782258
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00037313 -0.00033804 -0.06661101 0.08818127 -0.82323482
36 -0.70676711 -0.72342820 0.00504683 0.08642545 0.05329179
37 0.00346532 0.00347651 -0.14449311 0.19168335 0.02812236
38 0.00628271 0.00459633 1.64611563 -1.96017142 -0.42195979
39 0.00404523 -0.00032519 -1.25302034 1.57040861 0.28612677
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00027668 -0.00025787 0.04611378 0.06115635 0.56302625
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00070630 0.00062489 -0.16479209 -0.21841979 -2.03585015
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00082372 -0.00091412 0.10041128 0.13725772 1.07260640
49 -0.00050526 -0.00051306 -0.01571770 0.01722846 0.00415184
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00050526 -0.00051306 -0.01571770 0.01722846 0.00415184
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00051256 -0.00050388 -0.01560335 0.01714960 0.00649879
55 -0.00069524 -0.00065686 -0.17425397 0.20603222 0.05131359
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00069524 -0.00065686 -0.17425397 0.20603222 0.05131359
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00076364 -0.00058881 -0.17593794 0.20474357 0.04164240
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00015959 -0.00014449 0.02983000 0.03953011 0.36782274
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 0.00015959 -0.00014449 0.02983000 0.03953011 0.36782274
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00037318 -0.00033796 0.06661098 0.08818154 0.82323519
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.03298581
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.03389418
3 0.00000000 0.00000000 0.00000000 0.00000000 0.42591810
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.46678387
5 0.51016900 0.12545257 0.49094002 0.13218531 0.00000000
6 -0.12545257 0.51016900 0.13218531 -0.49094002 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.44032744
8 -1.84201756 -0.45295940 -1.77176775 -0.47704742 0.00000000
9 0.45295940 -1.84201756 -0.47704742 1.77176775 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.58489410
11 1.03167850 0.25369382 1.01904426 0.27437706 0.00000000
12 -0.25369382 1.03167850 0.27437706 -1.01904426 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02918802
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195621
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00024855 -0.00006112 0.00023616 0.00006358 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195621
18 0.00006112 -0.00024855 0.00006358 -0.00023616 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00534450
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.04263621
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00105375 0.00025912 -0.00099372 -0.00026756 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.04263621
24 -0.00025912 0.00105375 -0.00026756 0.00099372 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02718715
26 0.74306135 0.18272172 0.71382846 0.19219789 0.00000000
27 -0.08171564 0.33230714 0.08595351 -0.31923379 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28433383
29 0.33230714 0.08171564 0.31923379 0.08595351 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.33237825 0.08173313 0.31916570 0.08593518 0.00000000
32 -0.18272172 0.74306135 0.19219789 -0.71382846 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28433383
34 -0.08173313 0.33237825 0.08593518 -0.31916570 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63492483
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03298583
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03389423
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.42591855
39 0.00000000 0.00000000 0.00000000 0.00000000 0.46678409
40 0.51017227 0.12545338 -0.49093662 -0.13218439 0.00000000
41 -0.12545338 0.51017227 -0.13218439 0.49093662 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.44032703
43 -1.84202933 -0.45296229 1.77175545 0.47704411 0.00000000
44 0.45296229 -1.84202933 0.47704411 -1.77175545 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.58489262
46 1.03168530 0.25369549 -1.01903740 -0.27437522 0.00000000
47 -0.25369549 1.03168530 -0.27437522 1.01903740 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02918729
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00195621
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00024854 0.00006112 0.00023616 0.00006359 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00195621
53 -0.00006112 0.00024854 0.00006359 -0.00023616 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00534451
55 0.00000000 0.00000000 0.00000000 0.00000000 0.04263627
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00105374 -0.00025912 -0.00099373 -0.00026756 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.04263627
59 0.00025912 -0.00105374 -0.00026756 0.00099373 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02718719
61 0.74306609 0.18272289 -0.71382350 -0.19219656 0.00000000
62 -0.08171616 0.33230926 -0.08595291 0.31923157 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28433356
64 0.33230926 0.08171616 -0.31923157 -0.08595291 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.33238037 0.08173365 -0.31916348 -0.08593458 0.00000000
67 -0.18272289 0.74306609 -0.19219656 0.71382350 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28433356
69 -0.08173365 0.33238037 -0.08593458 0.31916348 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63492423
11 12 13 14 15
1 2.09257406 -2.02584848 0.06926591 0.00000000 0.00000000
2 0.91637756 -0.95509162 -0.00578354 0.00000000 0.00000000
3 -4.83331265 4.85463069 -0.17751507 0.00000000 0.00000000
4 0.44299210 -0.64449065 0.06983441 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.35650836 -0.83698853
6 0.00000000 0.00000000 0.00000000 -0.83698853 -1.35650836
7 -0.06763646 -0.02833096 -1.57579494 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.14819820 3.17652508
9 0.00000000 0.00000000 0.00000000 3.17652508 5.14819820
10 0.24752876 0.09934396 5.96644325 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.97582157 -0.60209836
12 0.00000000 0.00000000 0.00000000 -0.60209836 -0.97582157
13 -0.08733945 -0.10682456 -1.08444866 0.00000000 0.00000000
14 0.04513135 -0.04042775 -0.00038580 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00132655 0.00081851
17 0.04513135 -0.04042775 -0.00038580 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00081851 0.00132655
19 0.04445189 -0.04317740 0.01172239 0.00000000 0.00000000
20 0.69482466 -0.69226350 0.05284802 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00842157 -0.00519625
23 0.69482466 -0.69226350 0.05284802 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00519625 -0.00842157
25 0.70100655 -0.67528350 -0.02211174 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.00554478 -1.23745494
27 0.00000000 0.00000000 0.00000000 -0.55340667 -0.89690689
28 -0.04493562 -0.01786077 -1.04379953 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.89690689 -0.55340667
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.89702321 -0.55347844
32 0.00000000 0.00000000 0.00000000 -1.23745494 -2.00554478
33 -0.04493562 -0.01786077 -1.04379953 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.55347844 -0.89702321
35 -0.10078646 -0.03987415 -2.33534797 0.00000000 0.00000000
36 2.09263345 2.02578717 0.06926582 0.00000000 0.00000000
37 0.91640555 0.95506477 -0.00578359 0.00000000 0.00000000
38 -4.83345486 -4.85448899 -0.17751474 0.00000000 0.00000000
39 0.44301098 0.64447768 0.06983427 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.35651421 -0.83699214
41 0.00000000 0.00000000 0.00000000 -0.83699214 -1.35651421
42 0.06763565 -0.02833290 1.57579572 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -5.14822047 3.17653882
44 0.00000000 0.00000000 0.00000000 3.17653882 5.14822047
45 -0.24752588 0.09935106 -5.96644626 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.97582588 -0.60210102
47 0.00000000 0.00000000 0.00000000 -0.60210102 -0.97582588
48 0.08733635 -0.10682707 1.08444932 0.00000000 0.00000000
49 0.04513253 0.04042642 -0.00038580 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00132655 -0.00081850
52 0.04513253 0.04042642 -0.00038580 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00081850 -0.00132655
54 0.04445316 0.04317610 0.01172239 0.00000000 0.00000000
55 0.69484493 0.69224312 0.05284797 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00842157 0.00519625
58 0.69484493 0.69224312 0.05284797 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00519625 0.00842157
60 0.70102632 0.67526294 -0.02211181 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.00555342 -1.23746028
62 0.00000000 0.00000000 0.00000000 -0.55340906 -0.89691076
63 0.04493510 -0.01786206 1.04380005 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.89691076 -0.55340906
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.89702708 -0.55348083
67 0.00000000 0.00000000 0.00000000 -1.23746028 -2.00555342
68 0.04493510 -0.01786206 1.04380005 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.55348083 -0.89702708
70 0.10078531 -0.03987704 2.33534912 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.08744156 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.07434228 0.00000000 0.00000000
3 0.00000000 0.00000000 0.38533245 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.19513771 0.00000000 0.00000000
5 0.19144903 -1.58122926 0.00000000 -0.01878032 -0.00497115
6 -1.58122926 -0.19144903 0.00000000 0.00497115 -0.01878032
7 0.00000000 0.00000000 -1.55629345 0.00000000 0.00000000
8 -0.72739335 6.00773822 0.00000000 0.07276863 0.01926187
9 6.00773822 0.72739335 0.00000000 -0.01926187 0.07276863
10 0.00000000 0.00000000 5.93906993 0.00000000 0.00000000
11 0.13988269 -1.15532893 0.00000000 -0.01624859 -0.00430100
12 -1.15532893 -0.13988269 0.00000000 0.00430100 -0.01624859
13 0.00000000 0.00000000 -1.22693253 0.00000000 0.00000000
14 0.00000000 0.00000000 0.01208702 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00020770 -0.00171542 0.00000000 -0.10044930 -0.02658895
17 0.00000000 0.00000000 0.01208702 0.00000000 0.00000000
18 -0.00171542 -0.00020770 0.00000000 0.02658895 -0.10044930
19 0.00000000 0.00000000 -0.03053858 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.14135885 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00134180 0.01108225 0.00000000 0.73727238 0.19515612
23 0.00000000 0.00000000 -0.14135885 0.00000000 0.00000000
24 0.01108225 0.00134180 0.00000000 -0.19515612 0.73727238
25 0.00000000 0.00000000 0.14918901 0.00000000 0.00000000
26 0.28278849 -2.33562655 0.00000000 -0.02731287 -0.00722972
27 -1.04452395 -0.12646686 0.00000000 0.00323323 -0.01221469
28 0.00000000 0.00000000 -1.02461821 0.00000000 0.00000000
29 0.12646686 -1.04452395 0.00000000 -0.01221469 -0.00323323
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.12644961 -1.04438152 0.00000000 -0.01219429 -0.00322783
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32 -3.61421604 0.14849564 0.00000000 0.00000000 0.00000000
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34 -1.61650314 0.06641653 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.78906109 -53.94323008 -54.44501962
37 0.00000000 0.00000000 -0.13810672 26.16240322 26.35832343
38 0.00000000 0.00000000 -0.63043833 31.76623539 32.17807014
39 0.00000000 0.00000000 -0.13644452 15.20949386 15.22692740
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41 0.98204132 -0.04034868 0.00000000 0.00000000 0.00000000
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46 -0.01977515 -0.48130486 0.00000000 0.00000000 0.00000000
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51 -0.00004841 -0.00117814 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.02869317 -3.49851569 -3.52507271
53 0.00117814 -0.00004841 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.05015077 -3.50330962 -3.51676219
55 0.00000000 0.00000000 0.06072823 -3.25780699 -3.29966829
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00003906 0.00095063 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.06072823 -3.25780699 -3.29966829
59 -0.00095063 0.00003906 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.07898686 -3.24704003 -3.31629690
61 -0.14849260 -3.61414190 0.00000000 0.00000000 0.00000000
62 1.61629340 -0.06640791 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.68859615 0.00864676 0.03805009
64 -0.06640791 -1.61629340 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.06641516 -1.61646999 0.00000000 0.00000000 0.00000000
67 3.61414190 -0.14849260 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.68859615 0.00864676 0.03805009
69 1.61646999 -0.06641516 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.77914032 0.01827389 0.08705693
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49249838 -0.53783835 0.07671407 -0.00694670 0.06637397
2 -0.01154818 -0.01609108 -0.23431651 -0.27715891 0.04867759
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4 -0.57372278 -0.66301213 -1.13705812 -1.46080668 0.30554618
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.01246160 -0.03435772 0.21391975 -0.24789255 2.21637881
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13 -0.00982840 0.01915114 -0.11840263 0.14194585 -1.10697484
14 -0.00620198 -0.00618714 -0.01708268 -0.01837449 0.00499352
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00620198 -0.00618714 -0.01708268 -0.01837449 0.00499352
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19 -0.00632489 -0.00610594 -0.01695932 -0.01826510 0.00742957
20 -0.05408392 -0.05598518 -0.21346370 -0.24222702 0.06496391
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23 -0.05408392 -0.05598518 -0.21346370 -0.24222702 0.06496391
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25 -0.05395052 -0.05588695 -0.21490303 -0.24142276 0.05502515
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 -0.00224162 0.00623593 -0.03830135 0.04437575 -0.39820654
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33 -0.00224162 0.00623593 -0.03830135 0.04437575 -0.39820654
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37 -0.01154821 0.01609102 -0.23431890 0.27715676 0.04867749
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52 -0.00620199 0.00618712 -0.01708284 0.01837433 0.00499351
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55 -0.05408403 0.05598500 -0.21346583 0.24222510 0.06496382
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58 -0.05408403 0.05598500 -0.21346583 0.24222510 0.06496382
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60 -0.05395063 0.05588677 -0.21490515 0.24142083 0.05502510
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70 0.00493973 0.01386928 0.08551966 0.09897228 0.89119205
6 7 8 9 10
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8 -2.04303832 0.39372735 -1.93522268 0.57238324 0.00000000
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24 -0.00021028 -0.00109111 -0.00029273 -0.00098972 0.00000000
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31 0.36627460 -0.07058719 0.34627199 -0.10241730 0.00000000
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34 -0.07058719 -0.36627460 0.10241730 0.34627199 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.06181910
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43 -2.04304753 0.39372912 1.93521305 -0.57238039 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 1.76324062
46 1.07984239 -0.20810353 -1.04822189 0.31003390 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00268538
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53 -0.00005008 -0.00025985 0.00007088 0.00023965 0.00000000
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55 0.00000000 0.00000000 0.00000000 0.00000000 0.05812380
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57 -0.00109109 0.00021027 -0.00098975 0.00029274 0.00000000
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69 -0.07058750 -0.36627625 -0.10241679 -0.34627027 0.00000000
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11 12 13 14 15
1 2.16065282 -2.08996780 0.06332829 0.00000000 0.00000000
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28 -0.04387588 -0.01689336 -1.05603446 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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55 0.35813584 0.00000000 0.00000000 0.21462957 0.20364670
56 -0.00270946 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00031170 0.00216661 0.00000000 0.00000000
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63 -0.00000857 0.00000000 0.00000000 -0.00500202 0.01384228
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65 0.00000006 0.00000000 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00098935 -0.00014233 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 -0.01086528 0.03175453
61 62 63 64 65
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2 -2.30872582 2.30872420 -0.72270901 0.00000000 0.00000000
3 -6.65641471 6.88666044 -2.12937830 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.78630900 -0.53357165
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8 0.00000000 0.00000000 0.00000000 -5.25657169 3.56699166
9 0.00000000 0.00000000 0.00000000 3.56699166 5.25657169
10 1.93345316 -0.52029981 -5.85627138 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 -0.26189684 -0.38594974
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19 -0.38819533 0.43178022 -0.12614649 0.00000000 0.00000000
20 0.65476129 -0.67587698 0.21483410 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 2.95205195 -2.00319625
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31 0.00000000 0.00000000 0.00000000 1.32005561 -0.89576013
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33 -0.48743295 0.13633979 1.48089948 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.89576013 -1.32005561
35 -1.09031578 0.30337394 3.30939918 0.00000000 0.00000000
36 10.10590275 10.38011555 3.24658060 0.00000000 0.00000000
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38 -6.65651284 -6.88659369 -2.12928897 0.00000000 0.00000000
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52 -0.39176236 -0.42074127 -0.13931603 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00064634 0.00095250
54 -0.38820148 -0.43177635 -0.12614092 0.00000000 0.00000000
55 0.65477093 0.67587050 0.21482534 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00076490 -0.00051904
58 0.65477093 0.67587050 0.21482534 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00051904 -0.00076490
60 0.65000198 0.68702123 0.20367762 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.95212338 -2.00324472
62 0.00000000 0.00000000 0.00000000 -0.89587827 -1.32022971
63 0.48743546 0.13631313 -1.48090634 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.32022971 -0.89587827
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.32008756 -0.89578181
67 0.00000000 0.00000000 0.00000000 -2.00324472 -2.95212338
68 0.48743546 0.13631313 -1.48090634 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.89578181 -1.32008756
70 1.09032137 0.30331436 -3.30941451 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 0.95800146 -53.94494370 54.44687794
2 0.00000000 0.00000000 -0.17554032 26.16258074 -26.35855568
3 0.00000000 0.00000000 -0.74057778 31.76652590 -32.17845592
4 0.00000000 0.00000000 -0.18143031 15.21010810 -15.22759193
5 -0.04106420 -0.96913931 0.00000000 0.00000000 0.00000000
6 0.96913931 -0.04106420 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.07724282 -0.00644455 0.05555151
8 0.27182034 6.41511944 0.00000000 0.00000000 0.00000000
9 -6.41511944 0.27182034 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -6.77951824 0.02638078 -0.20587863
11 -0.02024472 -0.47778730 0.00000000 0.00000000 0.00000000
12 0.47778730 -0.02024472 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.55006299 0.02299939 0.06836320
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00004937 0.00116511 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.03571852 -3.49841900 3.52497939
18 -0.00116511 0.00004937 0.00000000 0.00000000 0.00000000
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22 -0.00003975 -0.00093822 0.00000000 0.00000000 0.00000000
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24 0.00093822 -0.00003975 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.08944611 -3.24679004 3.31606572
26 -0.15231464 -3.59471498 0.00000000 0.00000000 0.00000000
27 1.60760541 -0.06811718 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.67754267 -0.00864537 0.03804165
29 -0.06811718 -1.60760541 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.06812453 -1.60777883 0.00000000 0.00000000 0.00000000
32 3.59471498 -0.15231464 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.67754267 -0.00864537 0.03804165
34 1.60777883 -0.06812453 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.75440478 -0.01826677 0.08704080
36 0.00000000 0.00000000 -0.95799511 -53.94497659 -54.44684538
37 0.00000000 0.00000000 0.17553896 26.16259665 26.35853988
38 0.00000000 0.00000000 0.74057364 31.76654534 32.17843674
39 0.00000000 0.00000000 0.18142856 15.21011729 15.22758274
40 0.04106324 0.96911658 0.00000000 0.00000000 0.00000000
41 -0.96911658 0.04106324 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.07724022 0.00644458 0.05555150
43 -0.27181389 -6.41496739 0.00000000 0.00000000 0.00000000
44 6.41496739 -0.27181389 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.77950019 -0.02638088 -0.20587860
46 0.02024425 0.47777614 0.00000000 0.00000000 0.00000000
47 -0.47777614 0.02024425 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.55006173 -0.02299935 0.06836321
49 0.00000000 0.00000000 0.03571822 -3.49842113 -3.52497728
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00004937 0.00116514 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.03571822 -3.49842113 -3.52497728
53 -0.00116514 0.00004937 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.05716683 -3.50321967 -3.51666234
55 0.00000000 0.00000000 -0.07119565 -3.25756435 -3.29943370
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00003976 -0.00093824 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.07119565 -3.25756435 -3.29943370
59 0.00093824 -0.00003976 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.08944573 -3.24679205 -3.31606377
61 0.15231103 3.59462959 0.00000000 0.00000000 0.00000000
62 -1.60756722 0.06811556 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.67753810 0.00864538 0.03804164
64 0.06811556 1.60756722 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.06812291 1.60774064 0.00000000 0.00000000 0.00000000
67 -3.59462959 0.15231103 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.67753810 0.00864538 0.03804164
69 -1.60774064 0.06812291 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.75439458 0.01826681 0.08704078
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50626572
2 -0.49372355
3 0.22575262
4 0.26241312
5 0.43683921
6 0.47197897
7 0.47197897
8 0.48474956
9 0.48474956
10 0.55900187
11 1.12742817
12 1.12920142
13 1.75955551
14 1.81546266
15 1.81546266
16 1.83588611
17 1.83588611
18 1.92952852
19 2.06803542
20 2.06803542
21 2.06824718
22 2.06824718
23 2.06826588
24 2.06826588
25 2.06852569
26 2.06852569
27 2.07010887
28 2.08541999
29 3.04304325
30 3.07347346
31 4.37237797
32 4.42086293
33 4.42086293
34 4.44134091
35 4.44134091
36 4.54312364
37 6.05519866
38 6.05519866
39 6.05520127
40 6.05520127
41 6.05520927
42 6.05520927
43 6.05520961
44 6.05520961
45 6.05522308
46 6.05522308
47 6.05522324
48 6.05522324
49 6.05527856
50 6.05541459
51 8.12101714
52 8.12101714
53 8.12113198
54 8.12113198
55 8.12114080
56 8.12114080
57 8.12124013
58 8.12124013
59 8.12168172
60 8.12525082
61 9.63130100
62 9.64983208
63 9.67324660
64 9.69548858
65 9.69548858
66 9.70558390
67 9.70558390
68 9.75550054
69 22.28023560
70 22.58788298
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03094222
2 0.06557470
3 0.35068544
4 0.36144662
5 0.50121237
6 0.53801796
7 0.53801796
8 0.55144176
9 0.55144176
10 0.62881628
11 1.22119836
12 1.22508138
13 1.83068553
14 1.88470799
15 1.88470799
16 1.90456106
17 1.90456106
18 1.99419560
19 2.11289252
20 2.11289252
21 2.11307089
22 2.11307089
23 2.11308739
24 2.11308739
25 2.11331577
26 2.11331577
27 2.11510875
28 2.13129130
29 3.11914692
30 3.14889089
31 4.42165605
32 4.46928042
33 4.46928042
34 4.48941420
35 4.48941420
36 4.58958780
37 6.08693268
38 6.08693268
39 6.08693286
40 6.08693286
41 6.08694263
42 6.08694263
43 6.08694280
44 6.08694280
45 6.08695793
46 6.08695793
47 6.08695810
48 6.08695810
49 6.08701367
50 6.08714208
51 8.16521255
52 8.16521255
53 8.16532315
54 8.16532315
55 8.16533142
56 8.16533142
57 8.16542661
58 8.16542661
59 8.16588312
60 8.16940022
61 9.69233945
62 9.71155441
63 9.71770612
64 9.73863683
65 9.73863683
66 9.74862007
67 9.74862007
68 9.79812209
69 22.29224103
70 22.59995667
Total CPU time for UHF = 1.182 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.507 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 | 0.737836 | 20.077544 |
| 2 | 0.745286 | 20.280261 |
| 3 | 0.790326 | 21.505878 |
| 4 | 0.797468 | 21.700203 |
| 5 | 0.952955 | 25.931216 |
| 6 | 0.969267 | 26.375099 |
| 7 | 0.975815 | 26.553273 |
| 8 | 0.975815 | 26.553273 |
| 9 | 0.978391 | 26.623374 |
| 10 | 0.978391 | 26.623374 |
| 11 | 1.041533 | 28.341564 |
| 12 | 1.041533 | 28.341564 |
| 13 | 1.044945 | 28.434409 |
| 14 | 1.044945 | 28.434409 |
| 15 | 1.096281 | 29.831322 |
| 16 | 1.101487 | 29.972991 |
| 17 | 1.627853 | 44.296134 |
| 18 | 1.628297 | 44.308220 |
| 19 | 1.705441 | 46.407419 |
| 20 | 1.705804 | 46.417294 |
-------------------------------------------------------------
*** 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| -13.776192 0.841981| 0.021203 -0.703015| 0.964618 0.983812| -13.755739 0.150347|
| 2| -13.434902 1.784378| 0.009335 -0.826267| 0.964332 0.980764| -13.425900 0.974005|
| 3| 6.143042 9.542637| -0.163562 -1.063540| 0.993695 0.967500| 5.980511 8.513662|
| 4| 7.140625 9.835463| -0.135107 -0.908188| 0.994950 0.971706| 7.006200 8.952972|
| 5| 11.887000 13.638683| -0.259879 -0.537681| 0.991403 0.979488| 11.629355 13.112031|
| 6| 12.843202 14.640214| -0.281733 -0.561608| 0.990864 0.979068| 12.564043 14.090362|
| 7| 12.843202 14.640214| -0.281733 -0.561608| 0.990864 0.979068| 12.564043 14.090362|
| 8| 13.190707 15.005494| -0.291811 -0.578258| 0.990534 0.978197| 12.901659 14.439844|
| 9| 13.190707 15.005494| -0.291811 -0.578258| 0.990534 0.978197| 12.901659 14.439844|
| 10| 15.211216 17.110963| -0.353991 -0.699270| 0.988255 0.967413| 14.861382 16.434480|
| 11| 30.678883 33.230500| -0.546603 -0.386181| 0.818368 0.601683| 30.231561 32.998141|
| 12| 30.727136 33.336162| -0.575657 -0.518794| 0.811566 0.554438| 30.259952 33.048523|
| 13| 47.879944 49.815491| -0.704889 -0.843612| 0.937991 0.918514| 47.218764 49.040622|
| 14| 49.401255 51.285517| -0.828299 -1.016501| 0.949112 0.933212| 48.615106 50.336906|
| 15| 49.401255 51.285517| -0.828299 -1.016501| 0.949112 0.933212| 48.615106 50.336906|
| 16| 49.957006 51.825746| -0.862036 -1.060696| 0.946936 0.931284| 49.140713 50.837937|
| 17| 49.957006 51.825746| -0.862036 -1.060696| 0.946936 0.931284| 49.140713 50.837937|
| 18| 52.505145 54.264826| -1.017761 -1.176976| 0.715008 0.810237| 51.777438 53.311197|
| 19| 56.274110 57.494734| -0.554098 -0.649365| 0.948893 0.947120| 55.748330 56.879707|
| 20| 56.274110 57.494734| -0.554098 -0.649365| 0.948893 0.947120| 55.748330 56.879707|
| 21| 56.279872 57.499588| -0.559375 -0.659411| 0.955717 0.950954| 55.745268 56.872518|
| 22| 56.279872 57.499588| -0.559375 -0.659411| 0.955717 0.950954| 55.745268 56.872518|
| 23| 56.280381 57.500037| -0.558167 -0.658097| 0.955637 0.950863| 55.746976 56.874277|
| 24| 56.280381 57.500037| -0.558167 -0.658097| 0.955637 0.950863| 55.746976 56.874277|
| 25| 56.287451 57.506251| -0.542775 -0.638879| 0.950665 0.947171| 55.771454 56.901124|
| 26| 56.287451 57.506251| -0.542775 -0.638879| 0.950665 0.947171| 55.771454 56.901124|
| 27| 56.330531 57.555041| -0.561616 -0.664050| 0.842711 0.927970| 55.857251 56.938822|
| 28| 56.747168 57.995390| -0.609091 -0.751032| 0.777462 0.907429| 56.273623 57.313882|
| 29| 82.805425 84.876311| 1.607084 0.893231| 0.206235 0.415488| 83.136861 85.247438|
| 30| 83.633473 85.685686| 0.641138 0.353277| 0.581988 0.635371| 84.006607 85.910147|
| 31| 118.978465 120.319390| -0.539205 -0.554587| 0.801381 0.839345| 118.546357 119.853900|
| 32| 120.297808 121.615315| -0.686719 -0.733817| 0.791830 0.864742| 119.754043 120.980753|
| 33| 120.297808 121.615315| -0.686719 -0.733817| 0.791830 0.864742| 119.754043 120.980753|
| 34| 120.855042 122.163183| -0.683262 -0.789736| 0.773073 0.793436| 120.326831 121.536577|
| 35| 120.855042 122.163183| -0.683262 -0.789736| 0.773073 0.793436| 120.326831 121.536577|
| 36| 123.624691 124.889045| -0.814866 -0.873264| 0.816972 0.876061| 122.958968 124.124012|
| 37| 164.770348 165.633875| -0.762046 -0.800469| 0.959773 0.957759| 164.038957 164.867218|
| 38| 164.770348 165.633875| -0.762046 -0.800469| 0.959773 0.957759| 164.038957 164.867218|
| 39| 164.770419 165.633880| -0.762127 -0.800482| 0.959782 0.957768| 164.038943 164.867203|
| 40| 164.770419 165.633880| -0.762127 -0.800482| 0.959782 0.957768| 164.038943 164.867203|
| 41| 164.770637 165.634145| -0.762748 -0.801177| 0.960025 0.957901| 164.038379 164.866697|
| 42| 164.770637 165.634145| -0.762748 -0.801177| 0.960025 0.957901| 164.038379 164.866697|
| 43| 164.770646 165.634150| -0.762755 -0.801177| 0.960025 0.957901| 164.038382 164.866702|
| 44| 164.770646 165.634150| -0.762755 -0.801177| 0.960025 0.957901| 164.038382 164.866702|
| 45| 164.771013 165.634562| -0.763161 -0.801627| 0.960078 0.957956| 164.038318 164.866639|
| 46| 164.771013 165.634562| -0.763161 -0.801627| 0.960078 0.957956| 164.038318 164.866639|
| 47| 164.771017 165.634567| -0.763161 -0.801626| 0.960078 0.957956| 164.038322 164.866644|
| 48| 164.771017 165.634567| -0.763161 -0.801626| 0.960078 0.957956| 164.038322 164.866644|
| 49| 164.772522 165.636079| -0.761499 -0.800061| 0.959830 0.957637| 164.041613 164.869911|
| 50| 164.776224 165.639573| -0.762130 -0.800490| 0.959310 0.957478| 164.045105 164.873121|
| 51| 220.984132 222.186751| -2.226214 -2.321424| 0.864002 0.856718| 219.060679 220.197946|
| 52| 220.984132 222.186751| -2.226214 -2.321424| 0.864002 0.856718| 219.060679 220.197946|
| 53| 220.987257 222.189760| -2.235097 -2.330236| 0.865635 0.858790| 219.052479 220.188576|
| 54| 220.987257 222.189760| -2.235097 -2.330236| 0.865635 0.858790| 219.052479 220.188576|
| 55| 220.987497 222.189985| -2.235090 -2.330227| 0.865630 0.858785| 219.052736 220.188820|
| 56| 220.987497 222.189985| -2.235090 -2.330227| 0.865630 0.858785| 219.052736 220.188820|
| 57| 220.990200 222.192576| -2.226995 -2.322303| 0.864057 0.856870| 219.065949 220.202663|
| 58| 220.990200 222.192576| -2.226995 -2.322303| 0.864057 0.856870| 219.065949 220.202663|
| 59| 221.002217 222.204998| -2.224572 -2.323405| 0.857755 0.851975| 219.094077 220.225515|
| 60| 221.099337 222.300703| -2.236287 -2.332467| 0.861736 0.854704| 219.172248 220.307135|
| 61| 262.081049 263.741990| -2.584108 -2.721041| 0.671142 0.826008| 260.346745 261.494389|
| 62| 262.585306 264.264856| -2.754381 -2.909495| 0.854827 0.867500| 260.230785 261.740870|
| 63| 263.222447 264.432252| -1.665397 -1.808746| 0.930299 0.920610| 261.673131 262.767103|
| 64| 263.827682 265.001806| -1.694317 -1.761949| 0.929672 0.926609| 262.252524 263.369168|
| 65| 263.827682 265.001806| -1.694317 -1.761949| 0.929672 0.926609| 262.252524 263.369168|
| 66| 264.102390 265.273464| -1.713480 -1.781731| 0.928756 0.925463| 262.510985 263.624537|
| 67| 264.102390 265.273464| -1.713480 -1.781731| 0.928756 0.925463| 262.510985 263.624537|
| 68| 265.460691 266.620483| -1.791474 -1.866992| 0.915301 0.917754| 263.820952 264.907043|
| 69| 606.276091 606.602776| -0.862090 -0.865264| 0.971820 0.971602| 605.438296 605.762084|
| 70| 614.647603 614.976145| -1.227073 -1.233698| 0.940890 0.940189| 613.493063 613.816236|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.150347 eV
UG0W0 HOMO-LUMO gap : 0.150347 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028046 au
RPA@UG0W0 correlation energy: -0.028307 au
GM@UG0W0 total energy : -1.053919 au
GM@UG0W0 correlation energy: -0.054180 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.023609 | 0.642438 |
| 2 | 0.024003 | 0.653165 |
| 3 | 0.360062 | 9.797778 |
| 4 | 0.360091 | 9.798583 |
| 5 | 0.458059 | 12.464413 |
| 6 | 0.458841 | 12.485694 |
| 7 | 0.578857 | 15.751498 |
| 8 | 0.582459 | 15.849516 |
| 9 | 0.598112 | 16.275464 |
| 10 | 0.598112 | 16.275464 |
| 11 | 0.598624 | 16.289376 |
| 12 | 0.598624 | 16.289376 |
| 13 | 0.703297 | 19.137689 |
| 14 | 0.703626 | 19.146633 |
| 15 | 0.874379 | 23.793056 |
| 16 | 0.874379 | 23.793056 |
| 17 | 0.874984 | 23.809535 |
| 18 | 0.874984 | 23.809535 |
| 19 | 0.882751 | 24.020868 |
| 20 | 0.887673 | 24.154799 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.642438 eV f = 0.0000 <S**2> = 0.0032
-------------------------------------------------------------
1A -> 2B = 0.621980
1A -> 4B = -0.260953
2A -> 1B = -0.666071
2A -> 3B = 0.304526
-------------------------------------------------------------
Excitation n. 2: 0.653165 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = 0.640052
1A -> 3B = -0.295875
2A -> 2B = -0.649333
2A -> 4B = 0.268906
-------------------------------------------------------------
Excitation n. 3: 9.797778 eV f = 0.0000 <S**2> = 0.2669
-------------------------------------------------------------
1A -> 1B = -0.750382
1A -> 3B = -0.142875
2A -> 2B = -0.627807
2A -> 4B = 0.108425
-------------------------------------------------------------
Excitation n. 4: 9.798583 eV f = 0.0000 <S**2> = 0.2838
-------------------------------------------------------------
1A -> 2B = 0.635442
1A -> 4B = -0.135173
2A -> 1B = 0.731972
2A -> 3B = 0.181139
-------------------------------------------------------------
Excitation n. 5: 12.464413 eV f = 0.0000 <S**2> = 0.9626
-------------------------------------------------------------
1A -> 1B = 0.148700
1A -> 3B = 0.633808
1A -> 5B = -0.121739
2A -> 2B = -0.417510
2A -> 4B = -0.607066
-------------------------------------------------------------
Excitation n. 6: 12.485694 eV f = 0.0000 <S**2> = 0.9322
-------------------------------------------------------------
1A -> 2B = -0.447868
1A -> 4B = -0.556063
2A -> 1B = 0.126464
2A -> 3B = 0.664603
2A -> 5B = -0.119019
-------------------------------------------------------------
Excitation n. 7: 15.751498 eV f = 0.0000 <S**2> = 0.9122
-------------------------------------------------------------
1A -> 4B = -0.409524
1A -> 10B = 0.451011
2A -> 3B = -0.401556
2A -> 5B = -0.674549
-------------------------------------------------------------
Excitation n. 8: 15.849516 eV f = 0.0000 <S**2> = 0.9020
-------------------------------------------------------------
1A -> 3B = 0.440334
1A -> 5B = 0.641545
2A -> 4B = 0.397965
2A -> 10B = -0.471022
-------------------------------------------------------------
Excitation n. 9: 16.275464 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.671600
2A -> 6B = -0.631389
2A -> 7B = 0.378345
-------------------------------------------------------------
Excitation n. 10: 16.275464 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.671600
2A -> 6B = 0.378345
2A -> 7B = 0.631389
-------------------------------------------------------------
Excitation n. 11: 16.289376 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.320660
1A -> 7B = 0.625944
2A -> 8B = 0.575702
2A -> 9B = 0.410492
-------------------------------------------------------------
Excitation n. 12: 16.289376 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.625944
1A -> 7B = -0.320660
2A -> 8B = 0.410492
2A -> 9B = -0.575702
-------------------------------------------------------------
Excitation n. 13: 19.137689 eV f = 0.0000 <S**2> = 0.8883
-------------------------------------------------------------
1A -> 3B = -0.523133
1A -> 5B = 0.504960
2A -> 4B = -0.612655
2A -> 10B = -0.302360
-------------------------------------------------------------
Excitation n. 14: 19.146633 eV f = 0.0000 <S**2> = 0.8871
-------------------------------------------------------------
1A -> 4B = 0.650886
1A -> 10B = 0.267110
2A -> 3B = 0.498054
2A -> 5B = -0.502263
-------------------------------------------------------------
Excitation n. 15: 23.793056 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.612278
1A -> 7B = 0.357689
2A -> 8B = -0.704145
-------------------------------------------------------------
Excitation n. 16: 23.793056 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.357689
1A -> 7B = 0.612278
2A -> 9B = -0.704145
-------------------------------------------------------------
Excitation n. 17: 23.809535 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.687520
1A -> 9B = -0.267581
2A -> 6B = 0.671150
-------------------------------------------------------------
Excitation n. 18: 23.809535 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.267581
1A -> 9B = -0.687520
2A -> 7B = 0.671150
-------------------------------------------------------------
Excitation n. 19: 24.020868 eV f = 0.0000 <S**2> = 0.9957
-------------------------------------------------------------
1A -> 3B = 0.106303
1A -> 5B = 0.553386
2A -> 10B = 0.821798
-------------------------------------------------------------
Excitation n. 20: 24.154799 eV f = 0.0000 <S**2> = 0.9950
-------------------------------------------------------------
1A -> 10B = 0.844605
2A -> 3B = 0.109817
2A -> 5B = 0.517247
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 = -0.9997392093
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.464 seconds
Total CPU time for QuAcK = 16.995 seconds
Reference in New Issue Copy Permalink