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sfBSE/output/H2/BSE/h2_bse_20.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000135 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.600752 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.7401028819
------------------
Nuclear repulsion energy = 0.3649498005
------------------
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 = 1.207 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9792515204 | -0.5662670790 | 1.000000 |
| 2 | -1.0146289477 | -0.5099220160 | 0.017890 |
| 3 | -1.0169674103 | -0.4996534590 | 0.010669 |
| 4 | -1.0178534591 | -0.4999939022 | 0.010342 |
| 5 | -1.0187844409 | -0.5032687203 | 0.010959 |
| 6 | -1.0198220661 | -0.5077736013 | 0.011478 |
| 7 | -1.0209327379 | -0.5130609589 | 0.011732 |
| 8 | -1.0220618712 | -0.5189074036 | 0.011656 |
| 9 | -1.0231466542 | -0.5250902102 | 0.011241 |
| 10 | -1.0241287947 | -0.5313583137 | 0.010515 |
| 11 | -1.0249664322 | -0.5374572422 | 0.009547 |
| 12 | -1.0256407044 | -0.5431651640 | 0.008427 |
| 13 | -1.0261550259 | -0.5483203974 | 0.007249 |
| 14 | -1.0265287964 | -0.5528321768 | 0.006097 |
| 15 | -1.0267891920 | -0.5566755032 | 0.005030 |
| 16 | -1.0269642097 | -0.5598761174 | 0.004084 |
| 17 | -1.0270783885 | -0.5624924313 | 0.003272 |
| 18 | -1.0271510873 | -0.5645992718 | 0.002593 |
| 19 | -1.0271964790 | -0.5662756864 | 0.002038 |
| 20 | -1.0272243837 | -0.5675970872 | 0.001592 |
| 21 | -1.0272413295 | -0.5686309919 | 0.001236 |
| 22 | -1.0272515223 | -0.5694353147 | 0.000956 |
| 23 | -1.0272576078 | -0.5700582556 | 0.000737 |
| 24 | -1.0272612201 | -0.5705390625 | 0.000567 |
| 25 | -1.0272633550 | -0.5709091849 | 0.000436 |
| 26 | -1.0272646123 | -0.5711935245 | 0.000334 |
| 27 | -1.0272653508 | -0.5714116227 | 0.000256 |
| 28 | -1.0272657838 | -0.5715787118 | 0.000196 |
| 29 | -1.0272660372 | -0.5717066049 | 0.000150 |
| 30 | -1.0272661854 | -0.5718044282 | 0.000114 |
| 31 | -1.0272662719 | -0.5718792116 | 0.000087 |
| 32 | -1.0272663225 | -0.5719363582 | 0.000067 |
| 33 | -1.0272663519 | -0.5719800139 | 0.000051 |
| 34 | -1.0272663691 | -0.5720133556 | 0.000039 |
| 35 | -1.0272663791 | -0.5720388153 | 0.000030 |
| 36 | -1.0272663850 | -0.5720582538 | 0.000023 |
| 37 | -1.0272663884 | -0.5720730934 | 0.000017 |
| 38 | -1.0272663904 | -0.5720844213 | 0.000013 |
| 39 | -1.0272663915 | -0.5720930679 | 0.000010 |
| 40 | -1.0272663922 | -0.5720996676 | 0.000008 |
| 41 | -1.0272663926 | -0.5721047048 | 0.000006 |
| 42 | -1.0272663928 | -0.5721085493 | 0.000004 |
| 43 | -1.0272663929 | -0.5721114834 | 0.000003 |
| 44 | -1.0272663930 | -0.5721137228 | 0.000003 |
| 45 | -1.0272663931 | -0.5721154318 | 0.000002 |
| 46 | -1.0272663931 | -0.5721167361 | 0.000002 |
| 47 | -1.0272663931 | -0.5721177314 | 0.000001 |
| 48 | -1.0272663931 | -0.5721184911 | 0.000001 |
| 49 | -1.0272663931 | -0.5721190708 | 0.000001 |
| 50 | -1.0272663931 | -0.5721195133 | 0.000001 |
| 51 | -1.0272663931 | -0.5721198509 | 0.000000 |
| 52 | -1.0272663931 | -0.5721201086 | 0.000000 |
| 53 | -1.0272663931 | -0.5721203052 | 0.000000 |
| 54 | -1.0272663931 | -0.5721204553 | 0.000000 |
| 55 | -1.0272663931 | -0.5721205699 | 0.000000 |
| 56 | -1.0272663931 | -0.5721206573 | 0.000000 |
| 57 | -1.0272663931 | -0.5721207240 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7998677964 au
One-electron a energy: -0.8999338982 au
One-electron b energy: -0.8999338982 au
Kinetic energy: 0.8935394650 au
Kinetic a energy: 0.4467697325 au
Kinetic b energy: 0.4467697325 au
Potential energy: -2.6934072613 au
Potential a energy: -1.3467036307 au
Potential b energy: -1.3467036307 au
-------------------------------------------------
Two-electron energy: 0.4076516028 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.4076516028 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.9797723267 au
Hartree aa energy: 0.2860603620 au
Hartree ab energy: 0.4076516028 au
Hartree bb energy: 0.2860603620 au
Exchange energy: -0.5721207240 au
Exchange a energy: -0.2860603620 au
Exchange b energy: -0.2860603620 au
-------------------------------------------------
Electronic energy: -1.3922161936 au
Nuclear repulsion: 0.3649498005 au
UHF energy: -1.0272663931 au
-------------------------------------------------
UHF HOMO a energy: -13.395683 eV
UHF LUMO a energy: 1.892103 eV
UHF HOMOa-LUMOa gap: 15.287786 eV
-------------------------------------------------
UHF HOMO b energy: -13.395683 eV
UHF LUMO b energy: 1.892103 eV
UHF HOMOb-LUMOb gap : 15.287786 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.741342
<S**2> (exact) : 0.000000
<S**2> : 0.508068
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.92441228 -0.35267972 0.09619315 -0.15094923 0.00000000
2 -0.01155924 -0.02095458 0.23699216 0.12656875 0.00000000
3 -0.01690045 0.18573207 -2.31563610 -1.22784507 0.00000000
4 -0.00076188 -0.75662778 1.94187996 1.73110878 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07870787
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.51603400
7 0.00250772 -0.01673179 -0.01928136 0.16079496 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.28352982
9 0.00000000 0.00000000 0.00000000 0.00000000 1.85891228
10 -0.00504971 0.08032327 0.06627221 -0.57826975 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.15621288
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.02418162
13 0.01314021 0.01725522 -0.03704945 0.30235009 0.00000000
14 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00032724
17 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00214548
19 0.00099118 -0.00188404 0.01966671 0.01017219 0.00000000
20 0.00037817 -0.02273495 0.24745945 0.11907085 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00189877
23 0.00037817 -0.02273495 0.24745945 0.11907085 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01244894
25 0.00306248 -0.01470950 0.24478841 0.10353596 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.11446136
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.33560935
28 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.05118868
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.05148286
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.75044532
33 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.33753813
35 0.00350719 -0.02761824 -0.03225007 0.23259787 0.00000000
36 0.29510050 0.71624800 0.09306478 0.13025284 0.00000000
37 -0.02126971 0.02976145 0.12707540 -0.32957936 0.00000000
38 -0.05897279 -0.71473242 -1.10026542 2.61872589 0.00000000
39 -0.04075150 1.19517330 0.25863961 -2.44313752 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.06490866
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.42556196
42 -0.00405175 -0.02858625 0.08858625 0.08476269 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.23527112
44 0.00000000 0.00000000 0.00000000 0.00000000 1.54251276
45 0.00303981 0.11181983 -0.32516121 -0.30856234 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.11918580
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.78142025
48 -0.01915724 -0.03609826 0.13366581 0.15489354 0.00000000
49 0.00074622 0.00757231 0.01151062 -0.02012112 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00035578
52 0.00074622 0.00757231 0.01151062 -0.02012112 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00233261
54 0.00136807 0.00773929 0.00893207 -0.02043755 0.00000000
55 0.00049512 0.07343198 0.12400970 -0.27828574 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212018
58 0.00049512 0.07343198 0.12400970 -0.27828574 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01390058
60 0.00446638 0.06901715 0.13267753 -0.26397612 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.09468676
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27762873
63 -0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.04234521
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.04261425
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.62079671
68 -0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27939266
70 -0.00429628 -0.04282330 0.13307270 0.11870710 0.00000000
6 7 8 9 10
1 0.00000000 0.13709479 0.00000000 0.00000000 0.61413139
2 0.00000000 0.07699876 0.00000000 0.00000000 -0.07937230
3 0.00000000 -0.91661229 0.00000000 0.00000000 0.67319512
4 0.00000000 0.35960385 0.00000000 0.00000000 1.02651299
5 0.51603400 0.00000000 0.53831023 -0.00892667 0.00000000
6 -0.07870787 0.00000000 0.00892667 0.53831023 0.00000000
7 0.00000000 0.55409018 0.00000000 0.00000000 0.71897053
8 -1.85891228 0.00000000 -1.95612948 0.03243804 0.00000000
9 0.28352982 0.00000000 -0.03243804 -1.95612948 0.00000000
10 0.00000000 -2.00980352 0.00000000 0.00000000 -2.66180962
11 1.02418162 0.00000000 1.24152499 -0.02058792 0.00000000
12 -0.15621288 0.00000000 0.02058792 1.24152499 0.00000000
13 0.00000000 1.14511162 0.00000000 0.00000000 2.61943117
14 0.00000000 0.00449267 0.00000000 0.00000000 0.01639576
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00214548 0.00000000 -0.00063033 0.00001045 0.00000000
17 0.00000000 0.00449267 0.00000000 0.00000000 0.01639576
18 -0.00032724 0.00000000 -0.00001045 -0.00063033 0.00000000
19 0.00000000 0.01282406 0.00000000 0.00000000 -0.01076620
20 0.00000000 0.08631838 0.00000000 0.00000000 -0.00206863
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01244894 0.00000000 0.00276713 -0.00004589 0.00000000
23 0.00000000 0.08631838 0.00000000 0.00000000 -0.00206863
24 0.00189877 0.00000000 0.00004589 0.00276713 0.00000000
25 0.00000000 0.07602361 0.00000000 0.00000000 0.12051027
26 0.75044532 0.00000000 0.77863233 -0.01291188 0.00000000
27 -0.05118868 0.00000000 0.00577437 0.34821496 0.00000000
28 0.00000000 0.35311686 0.00000000 0.00000000 0.46024611
29 0.33560935 0.00000000 0.34821496 -0.00577437 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.33753813 0.00000000 0.34914717 -0.00578983 0.00000000
32 -0.11446136 0.00000000 0.01291188 0.77863233 0.00000000
33 0.00000000 0.35311686 0.00000000 0.00000000 0.46024611
34 -0.05148286 0.00000000 0.00578983 0.34914717 0.00000000
35 0.00000000 0.81852638 0.00000000 0.00000000 1.02036710
36 0.00000000 0.06824933 0.00000000 0.00000000 -0.38889459
37 0.00000000 0.11863836 0.00000000 0.00000000 0.20841946
38 0.00000000 -1.19088949 0.00000000 0.00000000 -1.23566136
39 0.00000000 0.41018889 0.00000000 0.00000000 -0.96949737
40 0.42556196 0.00000000 -0.67228632 0.01114837 0.00000000
41 -0.06490866 0.00000000 -0.01114837 -0.67228632 0.00000000
42 0.00000000 -0.52932516 0.00000000 0.00000000 0.80676545
43 -1.54251276 0.00000000 2.45436511 -0.04070017 0.00000000
44 0.23527112 0.00000000 0.04070017 2.45436511 0.00000000
45 0.00000000 1.92924752 0.00000000 0.00000000 -2.99496371
46 0.78142025 0.00000000 -1.45627775 0.02414911 0.00000000
47 -0.11918580 0.00000000 -0.02414911 -1.45627775 0.00000000
48 0.00000000 -0.98531014 0.00000000 0.00000000 2.74301351
49 0.00000000 0.00499410 0.00000000 0.00000000 -0.01138096
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00233261 0.00000000 -0.00066393 0.00001101 0.00000000
52 0.00000000 0.00499410 0.00000000 0.00000000 -0.01138096
53 0.00035578 0.00000000 -0.00001101 -0.00066393 0.00000000
54 0.00000000 0.01502868 0.00000000 0.00000000 0.01475490
55 0.00000000 0.11122307 0.00000000 0.00000000 0.08507167
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01390058 0.00000000 0.00447619 -0.00007423 0.00000000
58 0.00000000 0.11122307 0.00000000 0.00000000 0.08507167
59 -0.00212018 0.00000000 0.00007423 0.00447619 0.00000000
60 0.00000000 0.09425124 0.00000000 0.00000000 -0.04034734
61 0.62079671 0.00000000 -0.97525135 0.01617237 0.00000000
62 -0.04234521 0.00000000 -0.00723250 -0.43614566 0.00000000
63 0.00000000 -0.33791221 0.00000000 0.00000000 0.51570459
64 0.27762873 0.00000000 -0.43614566 0.00723250 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.27939266 0.00000000 -0.43763385 0.00725718 0.00000000
67 -0.09468676 0.00000000 -0.01617237 -0.97525135 0.00000000
68 0.00000000 -0.33791221 0.00000000 0.00000000 0.51570459
69 -0.04261425 0.00000000 -0.00725718 -0.43763385 0.00000000
70 0.00000000 -0.78472676 0.00000000 0.00000000 1.15214916
11 12 13 14 15
1 -2.56754691 0.99768226 0.32402953 0.00000000 0.00000000
2 -1.38201386 0.77501318 0.08561547 0.00000000 0.00000000
3 6.75557993 -3.96544288 -0.63319832 0.00000000 0.00000000
4 -0.56991089 0.55235051 0.07114737 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.51912145 -1.46588377
6 0.00000000 0.00000000 0.00000000 -1.46588377 0.51912145
7 0.25651787 0.00350555 1.48083862 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.96949358 5.56141283
9 0.00000000 0.00000000 0.00000000 5.56141283 -1.96949358
10 -0.99099196 -0.01179321 -5.68891509 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.37621814 -1.06235654
12 0.00000000 0.00000000 0.00000000 -1.06235654 0.37621814
13 0.74714489 -0.98025248 1.26779758 0.00000000 0.00000000
14 -0.05279273 0.01078303 -0.00420312 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.01193748 -0.03370878
17 -0.05279273 0.01078303 -0.00420312 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.03370878 0.01193748
19 -0.05776689 0.03348463 0.02115268 0.00000000 0.00000000
20 -0.94845912 0.48172326 0.08930582 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.09433107 0.26637002
23 -0.94845912 0.48172326 0.08930582 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.26637002 -0.09433107
25 -0.92936820 0.30504534 -0.00364486 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.76667301 -2.16491445
27 0.00000000 0.00000000 0.00000000 -0.96817918 0.34286659
28 0.15400579 0.00467174 0.95883082 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.34286659 -0.96817918
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.34453400 -0.97288757
32 0.00000000 0.00000000 0.00000000 -2.16491445 0.76667301
33 0.15400579 0.00467174 0.95883082 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.97288757 0.34453400
35 0.38533865 0.01701195 2.23348984 0.00000000 0.00000000
36 -1.14595963 -2.61856170 0.38817520 0.00000000 0.00000000
37 -0.36969491 -1.51418518 0.13449121 0.00000000 0.00000000
38 1.64467018 7.52412759 -0.85196617 0.00000000 0.00000000
39 -0.03579347 -0.76150282 0.02123199 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.41390271 -1.16876941
41 0.00000000 0.00000000 0.00000000 -1.16876941 0.41390271
42 -0.07053813 -0.18280250 -1.38967482 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 1.56266034 4.41260604
44 0.00000000 0.00000000 0.00000000 4.41260604 -1.56266034
45 0.28203177 0.71293272 5.31342376 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.27874620 -0.78711741
47 0.00000000 0.00000000 0.00000000 -0.78711741 0.27874620
48 0.51904722 -1.12359419 -1.07643212 0.00000000 0.00000000
49 -0.03070026 -0.04809610 -0.00459101 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.01193683 0.03370696
52 -0.03070026 -0.04809610 -0.00459101 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.03370696 -0.01193683
54 -0.01461605 -0.06570442 0.02467217 0.00000000 0.00000000
55 -0.30855579 -1.03897768 0.12043831 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.09372673 -0.26466347
58 -0.30855579 -1.03897768 0.12043831 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.26466347 0.09372673
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60 -0.20908511 0.00000000 0.00000000 0.00000000 0.00000000
61 0.00000000 0.88290616 2.40197368 0.51013024 -4.48428883
62 0.00000000 1.07419529 -0.39484764 2.00543493 0.22813718
63 1.61677211 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00000000 0.39484764 1.07419529 0.22813718 -2.00543493
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66 0.00000000 0.39934121 1.08642019 0.22429570 -1.97166650
67 0.00000000 2.40197368 -0.88290616 4.48428883 0.51013024
68 1.61677211 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00000000 1.08642019 -0.39934121 1.97166650 0.22429570
70 3.25395377 0.00000000 0.00000000 0.00000000 0.00000000
66 67 68 69 70
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2 2.09515853 -1.27721282 -0.97263685 26.51006404 26.99768070
3 6.83123826 -3.06871614 -1.78397121 32.03303076 33.75075517
4 2.82959834 -1.36898439 -0.72284223 15.48407751 15.56579174
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25 -1.86637703 -0.01946811 1.50090001 -3.27193508 -3.84892118
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28 2.20179558 -0.22302139 0.33763699 0.11890455 0.51238567
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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 2.20179558 -0.22302139 0.33763699 0.11890455 0.51238567
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 3.89858448 -0.52205167 2.06377639 0.08482223 1.04384614
36 4.19750769 10.97100031 -3.71613671 -54.23971595 56.61578445
37 -0.63896444 -2.38781329 1.00437719 26.29983902 -27.20289978
38 -2.84972527 -7.01256521 1.89088265 31.77037121 -33.99891749
39 -1.11299389 -2.97430842 0.76567874 15.36325630 -15.68605680
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 1.57091976 1.35815695 -0.26033601 -0.09532021 0.67539727
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -6.16735375 -6.33271171 -1.90691956 0.20192283 -2.57250455
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.14528191 0.28496803 1.03179481 0.04175532 0.32718518
49 -0.26767115 -0.36035513 0.00907252 -3.50922518 3.63402210
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.26767115 -0.36035513 0.00907252 -3.50922518 3.63402210
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.30680381 -0.86367672 0.37105744 -3.44583240 3.61300148
55 0.23810373 0.55048200 -0.06380826 -3.25791898 3.48100944
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.23810373 0.55048200 -0.06380826 -3.25791898 3.48100944
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 1.36677364 1.25493319 -1.51148641 -3.24203745 3.87409121
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.40480666 1.64403846 0.38002638 -0.11495113 0.51322501
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 1.40480666 1.64403846 0.38002638 -0.11495113 0.51322501
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 2.38797818 3.01125796 2.15561465 -0.07646427 1.04432925
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.29510050 -0.71624800 -0.09306478 -0.13025284 0.00000000
2 -0.02126971 -0.02976145 -0.12707540 0.32957936 0.00000000
3 -0.05897279 0.71473242 1.10026542 -2.61872589 0.00000000
4 -0.04075150 -1.19517330 -0.25863961 2.44313752 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.40927374
7 0.00405175 -0.02858625 0.08858625 0.08476269 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.48373961
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.75151168
13 0.01915724 -0.03609826 0.13366581 0.15489354 0.00000000
14 0.00074622 -0.00757231 -0.01151062 0.02012112 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00073152
17 0.00074622 -0.00757231 -0.01151062 0.02012112 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224333
19 0.00136807 -0.00773929 -0.00893207 0.02043755 0.00000000
20 0.00049512 -0.07343198 -0.12400970 0.27828574 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00435929
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26 0.00000000 0.00000000 0.00000000 0.00000000 -0.19468491
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.26700259
28 0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.59703595
33 0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
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36 0.92441228 0.35267972 -0.09619315 0.15094923 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00067283
52 0.00080809 0.00169046 -0.02116448 -0.00771063 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00390405
58 0.00037817 0.02273495 -0.24745945 -0.11907085 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 -0.23534335
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63 -0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
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70 -0.00350719 -0.02761824 -0.03225007 0.23259787 0.00000000
6 7 8 9 10
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2 0.00000000 0.11863836 0.00000000 0.00000000 -0.20841946
3 0.00000000 -1.19088949 0.00000000 0.00000000 1.23566136
4 0.00000000 0.41018889 0.00000000 0.00000000 0.96949737
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6 0.13345833 0.00000000 -0.64392170 -0.19354077 0.00000000
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8 1.48347366 0.00000000 0.70657352 -2.35081230 0.00000000
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26 -0.59703595 0.00000000 -0.28075969 0.93410425 0.00000000
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31 -0.26869901 0.00000000 -0.12598797 0.41916952 0.00000000
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34 0.08761892 0.00000000 -0.41916952 -0.12598797 0.00000000
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36 0.00000000 0.13709479 0.00000000 0.00000000 -0.61413139
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40 -0.49628299 0.00000000 0.15497114 -0.51559823 0.00000000
41 0.16183081 0.00000000 0.51559823 0.15497114 0.00000000
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44 -0.58296406 0.00000000 -1.87359787 -0.56313923 0.00000000
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46 -0.98498145 0.00000000 0.35741572 -1.18914346 0.00000000
47 0.32118841 0.00000000 1.18914346 0.35741572 0.00000000
48 0.00000000 -1.14511162 0.00000000 0.00000000 2.61943117
49 0.00000000 0.00449267 0.00000000 0.00000000 -0.01639576
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00449267 0.00000000 0.00000000 -0.01639576
53 -0.00067283 0.00000000 0.00060374 0.00018146 0.00000000
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55 0.00000000 0.08631838 0.00000000 0.00000000 0.00206863
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69 0.10585362 0.00000000 0.33441620 0.10051404 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.23810373 -0.55048200 0.06380826 -3.25791898 -3.48100944
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 1.36677364 -1.25493319 1.51148641 -3.24203745 -3.87409121
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -1.40480666 1.64403846 0.38002638 0.11495113 0.51322501
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 -1.40480666 1.64403846 0.38002638 0.11495113 0.51322501
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -2.38797818 3.01125796 2.15561465 0.07646427 1.04432925
36 -10.50303716 -4.98439852 -3.55477021 -54.67611686 56.19139742
37 2.09515853 1.27721282 0.97263685 26.51006404 -26.99768070
38 6.83123826 3.06871614 1.78397121 32.03303077 -33.75075517
39 2.82959834 1.36898439 0.72284223 15.48407751 -15.56579174
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -2.11379503 0.08721357 -0.28227237 -0.10049235 0.67474680
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 9.02092069 0.34424823 -1.74273653 0.22192693 -2.57118119
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.30981302 -0.09804625 1.01926272 0.03907831 0.32754151
49 0.43097856 0.07379016 0.00234533 -3.53739528 3.60674007
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.43097856 0.07379016 0.00234533 -3.53739528 3.60674007
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.82606212 0.40710836 0.36111191 -3.47389026 3.58624026
55 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -1.86637703 0.01946811 -1.50090001 -3.27193508 3.84892118
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567
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 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -3.89858448 -0.52205167 2.06377639 -0.08482223 1.04384614
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49228227
2 0.06953352
3 0.24084550
4 0.35295722
5 0.43254389
6 0.43254389
7 0.60627028
8 0.66036680
9 0.66036680
10 0.95335469
11 1.15590551
12 1.23877472
13 1.68970280
14 1.74701863
15 1.74701863
16 1.96166995
17 1.96166995
18 1.96337982
19 1.96337982
20 1.99884217
21 1.99884217
22 2.23975964
23 2.23975964
24 2.31270048
25 2.61105410
26 2.76586178
27 2.76586178
28 3.06562729
29 3.12782409
30 3.76781105
31 4.42662000
32 4.42662000
33 4.51648254
34 4.54350793
35 4.54350793
36 4.90074618
37 5.66887252
38 5.66887252
39 5.80973107
40 5.80973107
41 6.02973401
42 6.02973401
43 6.03683181
44 6.10977666
45 6.10977666
46 6.39014461
47 6.39014461
48 7.20786718
49 7.20786718
50 8.08978032
51 8.08978032
52 8.23073981
53 8.23073981
54 8.23075740
55 8.23075740
56 8.30122089
57 8.61250813
58 8.61250813
59 8.93431526
60 9.19323548
61 9.57777433
62 9.69967180
63 9.69967180
64 9.77036936
65 9.77036936
66 9.87251172
67 9.92716790
68 10.41309343
69 22.55519068
70 23.65783788
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49228227
2 0.06953352
3 0.24084550
4 0.35295722
5 0.43254389
6 0.43254389
7 0.60627028
8 0.66036680
9 0.66036680
10 0.95335469
11 1.15590551
12 1.23877472
13 1.68970280
14 1.74701863
15 1.74701863
16 1.96166995
17 1.96166995
18 1.96337982
19 1.96337982
20 1.99884217
21 1.99884217
22 2.23975964
23 2.23975964
24 2.31270048
25 2.61105410
26 2.76586178
27 2.76586178
28 3.06562729
29 3.12782409
30 3.76781105
31 4.42662000
32 4.42662000
33 4.51648254
34 4.54350793
35 4.54350793
36 4.90074618
37 5.66887252
38 5.66887252
39 5.80973107
40 5.80973107
41 6.02973401
42 6.02973401
43 6.03683181
44 6.10977666
45 6.10977666
46 6.39014461
47 6.39014461
48 7.20786718
49 7.20786718
50 8.08978032
51 8.08978032
52 8.23073981
53 8.23073981
54 8.23075740
55 8.23075740
56 8.30122089
57 8.61250813
58 8.61250813
59 8.93431526
60 9.19323548
61 9.57777433
62 9.69967180
63 9.69967180
64 9.77036936
65 9.77036936
66 9.87251172
67 9.92716790
68 10.41309343
69 22.55519068
70 23.65783788
Total CPU time for UHF = 4.609 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.010 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 | 0.567468 | 15.441600 |
| 2 | 0.625432 | 17.018859 |
| 3 | 0.743755 | 20.238600 |
| 4 | 0.789628 | 21.486872 |
| 5 | 0.850047 | 23.130961 |
| 6 | 0.924925 | 25.168488 |
| 7 | 0.933944 | 25.413905 |
| 8 | 0.933944 | 25.413905 |
| 9 | 1.010869 | 27.507149 |
| 10 | 1.010869 | 27.507149 |
| 11 | 1.112482 | 30.272173 |
| 12 | 1.161150 | 31.596495 |
| 13 | 1.161720 | 31.612003 |
| 14 | 1.161720 | 31.612003 |
| 15 | 1.190785 | 32.402911 |
| 16 | 1.190785 | 32.402911 |
| 17 | 1.455021 | 39.593145 |
| 18 | 1.482971 | 40.353706 |
| 19 | 1.669412 | 45.427022 |
| 20 | 1.726694 | 46.985747 |
-------------------------------------------------------------
*** 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| -13.395683 -13.395683| -0.050783 -0.050783| 0.947283 0.947283| -13.443789 -13.443789|
| 2| 1.892103 1.892103| -0.811060 -0.811060| 0.972771 0.972771| 1.103128 1.103128|
| 3| 6.553740 6.553740| -0.299654 -0.299654| 0.989119 0.989119| 6.257347 6.257347|
| 4| 9.604455 9.604455| -1.034264 -1.034264| 0.961918 0.961918| 8.609577 8.609577|
| 5| 11.770119 11.770119| -0.637371 -0.637371| 0.978991 0.978991| 11.146138 11.146138|
| 6| 11.770119 11.770119| -0.637371 -0.637371| 0.978991 0.978991| 11.146138 11.146138|
| 7| 16.497455 16.497455| -1.367221 -1.367221| 0.787251 0.787251| 15.421109 15.421109|
| 8| 17.969496 17.969496| -0.870963 -0.870963| 0.955681 0.955681| 17.137133 17.137133|
| 9| 17.969496 17.969496| -0.870963 -0.870963| 0.955681 0.955681| 17.137133 17.137133|
| 10| 25.942103 25.942103| -1.131940 -1.131940| 0.801919 0.801919| 25.034378 25.034378|
| 11| 31.453791 31.453791| -2.063068 -2.063068| 0.266856 0.266856| 30.903249 30.903249|
| 12| 33.708777 33.708777| -1.344069 -1.344069| 0.528520 0.528520| 32.998410 32.998410|
| 13| 45.979155 45.979155| -1.501366 -1.501366| 0.410787 0.410787| 45.362413 45.362413|
| 14| 47.538798 47.538798| -1.081976 -1.081976| 0.851338 0.851338| 46.617671 46.617671|
| 15| 47.538798 47.538798| -1.081976 -1.081976| 0.851338 0.851338| 46.617671 46.617671|
| 16| 53.379758 53.379758| -0.551679 -0.551679| 0.854706 0.854706| 52.908235 52.908235|
| 17| 53.379758 53.379758| -0.551679 -0.551679| 0.854706 0.854706| 52.908235 52.908235|
| 18| 53.426286 53.426286| -1.656285 -1.656285| 0.503992 0.503992| 52.591532 52.591532|
| 19| 53.426286 53.426286| -1.656285 -1.656285| 0.503992 0.503992| 52.591532 52.591532|
| 20| 54.391266 54.391266| -0.845027 -0.845027| 0.872515 0.872515| 53.653967 53.653967|
| 21| 54.391266 54.391266| -0.845027 -0.845027| 0.872515 0.872515| 53.653967 53.653967|
| 22| 60.946964 60.946964| -1.391585 -1.391585| 0.898807 0.898807| 59.696198 59.696198|
| 23| 60.946964 60.946964| -1.391585 -1.391585| 0.898807 0.898807| 59.696198 59.696198|
| 24| 62.931786 62.931786| -13.806178 -13.806178| 0.018716 0.018716| 62.673392 62.673392|
| 25| 71.050401 71.050401| -1.756317 -1.756317| 0.477602 0.477602| 70.211580 70.211580|
| 26| 75.262933 75.262933| -0.806981 -0.806981| 0.306339 0.306339| 75.015723 75.015723|
| 27| 75.262933 75.262933| -0.806981 -0.806981| 0.306339 0.306339| 75.015723 75.015723|
| 28| 83.419967 83.419967| -0.097375 -0.097375| 0.460689 0.460689| 83.375108 83.375108|
| 29| 85.112429 85.112429| 0.401616 0.401616| 0.087938 0.087938| 85.147746 85.147746|
| 30| 102.527361 102.527361| -5.450547 -5.450547| 0.036757 0.036757| 102.327013 102.327013|
| 31| 120.454466 120.454466| -1.011616 -1.011616| 0.755227 0.755227| 119.690465 119.690465|
| 32| 120.454466 120.454466| -1.011616 -1.011616| 0.755227 0.755227| 119.690465 119.690465|
| 33| 122.899750 122.899750| -0.537521 -0.537521| 0.210919 0.210919| 122.786377 122.786377|
| 34| 123.635148 123.635148| -1.337485 -1.337485| 0.744936 0.744936| 122.638808 122.638808|
| 35| 123.635148 123.635148| -1.337485 -1.337485| 0.744936 0.744936| 122.638808 122.638808|
| 36| 133.356096 133.356096| -1.704991 -1.704991| 0.653433 0.653433| 132.242000 132.242000|
| 37| 154.257878 154.257878| 0.469438 0.469438| 0.426903 0.426903| 154.458283 154.458283|
| 38| 154.257878 154.257878| 0.469438 0.469438| 0.426903 0.426903| 154.458283 154.458283|
| 39| 158.090835 158.090835| -0.854482 -0.854482| 0.883848 0.883848| 157.335603 157.335603|
| 40| 158.090835 158.090835| -0.854482 -0.854482| 0.883848 0.883848| 157.335603 157.335603|
| 41| 164.077420 164.077420| -1.330285 -1.330285| 0.936108 0.936108| 162.832129 162.832129|
| 42| 164.077420 164.077420| -1.330285 -1.330285| 0.936108 0.936108| 162.832129 162.832129|
| 43| 164.270561 164.270561| -0.787714 -0.787714| 0.616388 0.616388| 163.785023 163.785023|
| 44| 166.255491 166.255491| -1.527330 -1.527330| 0.922430 0.922430| 164.846637 164.846637|
| 45| 166.255491 166.255491| -1.527330 -1.527330| 0.922430 0.922430| 164.846637 164.846637|
| 46| 173.884692 173.884692| -5.946338 -5.946338| 0.190011 0.190011| 172.754820 172.754820|
| 47| 173.884692 173.884692| -5.946338 -5.946338| 0.190011 0.190011| 172.754820 172.754820|
| 48| 196.136056 196.136056| -0.606263 -0.606263| 0.226476 0.226476| 195.998752 195.998752|
| 49| 196.136056 196.136056| -0.606263 -0.606263| 0.226476 0.226476| 195.998752 195.998752|
| 50| 220.134135 220.134135| -0.809869 -0.809869| 0.149033 0.149033| 220.013438 220.013438|
| 51| 220.134135 220.134135| -0.809869 -0.809869| 0.149033 0.149033| 220.013438 220.013438|
| 52| 223.969838 223.969838| -1.790918 -1.790918| 0.574342 0.574342| 222.941240 222.941240|
| 53| 223.969838 223.969838| -1.790918 -1.790918| 0.574342 0.574342| 222.941240 222.941240|
| 54| 223.970317 223.970317| -3.024241 -3.024241| 0.411624 0.411624| 222.725468 222.725468|
| 55| 223.970317 223.970317| -3.024241 -3.024241| 0.411624 0.411624| 222.725468 222.725468|
| 56| 225.887726 225.887726| -0.529190 -0.529190| 0.670646 0.670646| 225.532827 225.532827|
| 57| 234.358283 234.358283| -3.008086 -3.008086| 0.516879 0.516879| 232.803468 232.803468|
| 58| 234.358283 234.358283| -3.008086 -3.008086| 0.516879 0.516879| 232.803468 232.803468|
| 59| 243.115101 243.115101| 4.093674 4.093674| 0.034646 0.034646| 243.256931 243.256931|
| 60| 250.160679 250.160679| -2.570049 -2.570049| 0.786712 0.786712| 248.138792 248.138792|
| 61| 260.624515 260.624515| -2.585554 -2.585554| 0.422691 0.422691| 259.531623 259.531623|
| 62| 263.941514 263.941514| -2.297698 -2.297698| 0.650806 0.650806| 262.446157 262.446157|
| 63| 263.941514 263.941514| -2.297698 -2.297698| 0.650806 0.650806| 262.446157 262.446157|
| 64| 265.865292 265.865292| -3.087993 -3.087993| 0.306235 0.306235| 264.919642 264.919642|
| 65| 265.865292 265.865292| -3.087993 -3.087993| 0.306235 0.306235| 264.919642 264.919642|
| 66| 268.644727 268.644727| -1.813673 -1.813673| 0.203236 0.203236| 268.276124 268.276124|
| 67| 270.131998 270.131998| -3.557378 -3.557378| 0.467896 0.467896| 268.467515 268.467515|
| 68| 283.354705 283.354705| -6.163831 -6.163831| 0.192258 0.192258| 282.169658 282.169658|
| 69| 613.758000 613.758000| -1.081795 -1.081795| 0.967091 0.967091| 612.711806 612.711806|
| 70| 643.762559 643.762559| -1.257348 -1.257348| 0.105751 0.105751| 643.629593 643.629593|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.443789 eV
UG0W0 LUMO energy: 1.103128 eV
UG0W0 HOMO-LUMO gap : 14.546916 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.069338 au
RPA@UG0W0 correlation energy: -0.042071 au
GM@UG0W0 total energy : -1.105120 au
GM@UG0W0 correlation energy: -0.077854 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.205283 | 5.586037 |
| 2 | 0.312054 | 8.491430 |
| 3 | 0.450385 | 12.255600 |
| 4 | 0.499406 | 13.589531 |
| 5 | 0.539272 | 14.674325 |
| 6 | 0.539272 | 14.674325 |
| 7 | 0.542438 | 14.760502 |
| 8 | 0.590031 | 16.055556 |
| 9 | 0.627320 | 17.070257 |
| 10 | 0.627320 | 17.070257 |
| 11 | 0.717361 | 19.520398 |
| 12 | 0.772683 | 21.025768 |
| 13 | 0.798579 | 21.730433 |
| 14 | 0.798579 | 21.730433 |
| 15 | 0.831603 | 22.629058 |
| 16 | 0.831603 | 22.629058 |
| 17 | 1.096110 | 29.826679 |
| 18 | 1.124903 | 30.610167 |
| 19 | 1.265753 | 34.442901 |
| 20 | 1.304329 | 35.492590 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
2 -0.000000 0.000000 -1.580408 2.497690 0.519610
3 0.000000 -0.000000 0.189887 0.036057 0.010826
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 0.000000 0.000000 0.000000 0.000000
6 0.000000 -0.000000 0.000000 0.000000 0.000000
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 0.000000 0.000000 0.306665 0.094043 0.036992
9 0.110065 -1.336817 0.000000 1.799194 0.752447
10 1.336817 0.110065 -0.000000 1.799194 0.752447
11 0.000000 0.000000 0.512940 0.263108 0.125829
12 -0.000000 0.000000 0.000000 0.000000 0.000000
13 -0.116561 -0.182988 -0.000000 0.047071 0.025060
14 -0.182988 0.116561 0.000000 0.047071 0.025060
15 -0.000000 -0.000000 -0.000000 0.000000 0.000000
16 -0.000000 0.000000 0.000000 0.000000 0.000000
17 -0.000000 -0.000000 0.000000 0.000000 0.000000
18 -0.000000 0.000000 -0.125896 0.015850 0.011886
19 -0.000000 -0.000000 -0.068005 0.004625 0.003902
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.586037 eV f = 0.0000 <S**2> = 0.9932
-------------------------------------------------------------
1A -> 2A = 0.678716
1A -> 4A = 0.194931
1B -> 2B = -0.678716
1B -> 4B = -0.194931
-------------------------------------------------------------
Excitation n. 2: 8.491430 eV f = 0.5196 <S**2> = 0.0688
-------------------------------------------------------------
1A -> 2A = -0.692578
1A -> 3A = 0.130801
1B -> 2B = -0.692578
1B -> 3B = 0.130801
-------------------------------------------------------------
Excitation n. 3: 12.255600 eV f = 0.0108 <S**2> = 1.6531
-------------------------------------------------------------
1A -> 2A = -0.138292
1A -> 3A = -0.682919
1B -> 2B = -0.138292
1B -> 3B = -0.682919
-------------------------------------------------------------
Excitation n. 4: 13.589531 eV f = 0.0000 <S**2> = 0.8857
-------------------------------------------------------------
1A -> 3A = 0.665924
1A -> 4A = 0.220139
1B -> 3B = -0.665924
1B -> 4B = -0.220139
-------------------------------------------------------------
Excitation n. 5: 14.674325 eV f = 0.0000 <S**2> = 1.6666
-------------------------------------------------------------
1A -> 5A = -0.701026
1B -> 5B = 0.679142
1B -> 6B = -0.189924
-------------------------------------------------------------
Excitation n. 6: 14.674325 eV f = 0.0000 <S**2> = 1.6666
-------------------------------------------------------------
1A -> 6A = -0.701026
1B -> 5B = -0.189924
1B -> 6B = -0.679142
-------------------------------------------------------------
Excitation n. 7: 14.760502 eV f = 0.0000 <S**2> = 1.1012
-------------------------------------------------------------
1A -> 2A = 0.180117
1A -> 3A = 0.236313
1A -> 4A = -0.638920
1B -> 2B = -0.180117
1B -> 3B = -0.236313
1B -> 4B = 0.638920
-------------------------------------------------------------
Excitation n. 8: 16.055556 eV f = 0.0370 <S**2> = 0.2978
-------------------------------------------------------------
1A -> 3A = 0.104112
1A -> 4A = 0.698096
1B -> 3B = 0.104112
1B -> 4B = 0.698096
-------------------------------------------------------------
Excitation n. 9: 17.070257 eV f = 0.7524 <S**2> = 0.3526
-------------------------------------------------------------
1A -> 5A = 0.684823
1A -> 6A = 0.162882
1B -> 5B = 0.649081
1B -> 6B = -0.272411
-------------------------------------------------------------
Excitation n. 10: 17.070257 eV f = 0.7524 <S**2> = 0.3526
-------------------------------------------------------------
1A -> 5A = -0.162882
1A -> 6A = 0.684823
1B -> 5B = -0.272411
1B -> 6B = -0.649081
-------------------------------------------------------------
Excitation n. 11: 19.520398 eV f = 0.1258 <S**2> = 1.6709
-------------------------------------------------------------
1A -> 7A = 0.700831
1B -> 7B = -0.700831
-------------------------------------------------------------
Excitation n. 12: 21.025768 eV f = 0.0000 <S**2> = 0.3185
-------------------------------------------------------------
1A -> 7A = -0.704600
1B -> 7B = -0.704600
-------------------------------------------------------------
Excitation n. 13: 21.730433 eV f = 0.0251 <S**2> = 1.6465
-------------------------------------------------------------
1A -> 8A = -0.387574
1A -> 9A = -0.586750
1B -> 8B = -0.676739
1B -> 9B = 0.191084
-------------------------------------------------------------
Excitation n. 14: 21.730433 eV f = 0.0251 <S**2> = 1.6465
-------------------------------------------------------------
1A -> 8A = -0.586750
1A -> 9A = 0.387574
1B -> 8B = 0.191084
1B -> 9B = 0.676739
-------------------------------------------------------------
Excitation n. 15: 22.629058 eV f = 0.0000 <S**2> = 0.3338
-------------------------------------------------------------
1A -> 8A = -0.555854
1A -> 9A = -0.434927
1B -> 8B = 0.583191
1B -> 9B = -0.397522
-------------------------------------------------------------
Excitation n. 16: 22.629058 eV f = 0.0000 <S**2> = 0.3338
-------------------------------------------------------------
1A -> 8A = -0.434927
1A -> 9A = 0.555854
1B -> 8B = -0.397522
1B -> 9B = -0.583191
-------------------------------------------------------------
Excitation n. 17: 29.826679 eV f = 0.0000 <S**2> = 1.6756
-------------------------------------------------------------
1A -> 10A = -0.702081
1B -> 10B = 0.702081
-------------------------------------------------------------
Excitation n. 18: 30.610167 eV f = 0.0119 <S**2> = 0.3292
-------------------------------------------------------------
1A -> 10A = -0.703888
1B -> 10B = -0.703888
-------------------------------------------------------------
Excitation n. 19: 34.442901 eV f = 0.0039 <S**2> = 1.5338
-------------------------------------------------------------
1A -> 11A = -0.702131
1B -> 11B = 0.702131
-------------------------------------------------------------
Excitation n. 20: 35.492590 eV f = 0.0000 <S**2> = 0.9599
-------------------------------------------------------------
1A -> 11A = -0.664444
1A -> 12A = 0.237315
1B -> 11B = -0.664444
1B -> 12B = 0.237315
Thomas-Reiche-Kuhn sum rule = 2.264061
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -1.0272663931
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.538 seconds
Total CPU time for QuAcK = 22.366 seconds
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