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sfBSE/output/H2/SF-BSE/h2_sf_bse_5.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000107 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.427268 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 1.3228082878
------------------
Nuclear repulsion energy = 0.7559674438
------------------
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 = 1.157 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7147322994 | -0.7499496409 | 1.000000 |
| 2 | -0.7481110340 | -0.6737414920 | 0.013180 |
| 3 | -0.7520705957 | -0.6499440121 | 0.005958 |
| 4 | -0.7528461292 | -0.6416355465 | 0.003610 |
| 5 | -0.7530455074 | -0.6383565877 | 0.002178 |
| 6 | -0.7531024981 | -0.6369308306 | 0.001311 |
| 7 | -0.7531196631 | -0.6362704763 | 0.000789 |
| 8 | -0.7531250318 | -0.6359532281 | 0.000475 |
| 9 | -0.7531267651 | -0.6357977504 | 0.000286 |
| 10 | -0.7531273400 | -0.6357207484 | 0.000172 |
| 11 | -0.7531275349 | -0.6356824029 | 0.000103 |
| 12 | -0.7531276022 | -0.6356632532 | 0.000062 |
| 13 | -0.7531276257 | -0.6356536756 | 0.000037 |
| 14 | -0.7531276340 | -0.6356488819 | 0.000022 |
| 15 | -0.7531276369 | -0.6356464816 | 0.000014 |
| 16 | -0.7531276380 | -0.6356452794 | 0.000008 |
| 17 | -0.7531276383 | -0.6356446773 | 0.000005 |
| 18 | -0.7531276385 | -0.6356443757 | 0.000003 |
| 19 | -0.7531276385 | -0.6356442246 | 0.000002 |
| 20 | -0.7531276386 | -0.6356441489 | 0.000001 |
| 21 | -0.7531276386 | -0.6356441110 | 0.000001 |
| 22 | -0.7531276386 | -0.6356440920 | 0.000000 |
| 23 | -0.7531276386 | -0.6356440825 | 0.000000 |
| 24 | -0.7531276386 | -0.6356440778 | 0.000000 |
| 25 | -0.7531276386 | -0.6356440754 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8781596016 au
One-electron a energy: -1.8781596016 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1968440438 au
Kinetic a energy: 1.1968440438 au
Kinetic b energy: 0.0000000000 au
Potential energy: -3.0750036453 au
Potential a energy: -3.0750036453 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3690645192 au
Two-electron aa energy: 0.3690645192 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0047085946 au
Hartree aa energy: 1.0047085946 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6356440754 au
Exchange a energy: -0.6356440754 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.5090950824 au
Nuclear repulsion: 0.7559674438 au
UHF energy: -0.7531276386 au
-------------------------------------------------
UHF HOMO a energy: -5.495237 eV
UHF LUMO a energy: 3.881587 eV
UHF HOMOa-LUMOa gap: 9.376824 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -4.050571 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 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.98454743 0.52579823 0.05570540 0.11213780 -0.00000001
2 0.00617587 0.18693231 -0.10092856 -1.66780360 0.00000007
3 0.25784209 0.09726611 1.20763460 1.86354234 -0.00000008
4 0.25147614 1.51702659 -1.04440108 -4.03006360 0.00000016
5 0.00000000 -0.00000005 0.00000000 -0.00000084 -0.39449199
6 0.00000001 -0.00000015 0.00000001 -0.00000276 0.11707280
7 -0.00163740 -0.02934660 -0.02595040 0.12668049 -0.00000001
8 -0.00000001 0.00000016 -0.00000001 0.00000293 1.38688391
9 -0.00000002 0.00000052 -0.00000002 0.00000968 -0.41158346
10 -0.04286102 0.14237199 0.15449945 -1.25333370 0.00000005
11 0.00000002 -0.00000011 0.00000002 -0.00000159 -0.74660259
12 0.00000008 -0.00000035 0.00000005 -0.00000524 0.22156813
13 0.01448963 0.00352597 -0.01746226 -0.66883230 0.00000003
14 0.00006966 0.00068802 -0.01117329 -0.00755227 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00112837
17 0.00006966 0.00068802 -0.01117329 -0.00755227 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000001 -0.00033486
19 -0.00382834 0.00434917 -0.01787734 -0.07142946 0.00000000
20 -0.00598472 0.02818422 -0.15555849 -0.31405293 0.00000001
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 0.00000000 -0.00000000 0.00000000 -0.00000002 -0.01117229
23 -0.00598472 0.02818422 -0.15555849 -0.31405293 0.00000001
24 0.00000001 -0.00000001 0.00000000 -0.00000008 0.00331558
25 -0.00470517 0.07018280 -0.17688732 -0.75833977 0.00000003
26 0.00000000 -0.00000007 0.00000000 -0.00000122 -0.57549257
27 0.00000001 -0.00000010 0.00000000 -0.00000180 0.07637875
28 0.00453726 -0.01529796 -0.02140202 0.09513232 -0.00000000
29 0.00000000 -0.00000003 0.00000000 -0.00000054 -0.25736810
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 -0.00000003 0.00000000 -0.00000054 -0.25568123
32 0.00000001 -0.00000022 0.00000001 -0.00000402 0.17078807
33 0.00453726 -0.01529796 -0.02140202 0.09513232 -0.00000000
34 0.00000001 -0.00000010 0.00000000 -0.00000179 0.07587814
35 0.00926668 -0.02968047 -0.07897769 0.15144647 -0.00000001
36 -0.98454743 -0.52579823 0.05570540 -0.11213780 0.00000001
37 0.00617587 -0.18693231 -0.10092856 1.66780360 -0.00000007
38 0.25784209 -0.09726611 1.20763460 -1.86354234 0.00000008
39 0.25147614 -1.51702659 -1.04440108 4.03006360 -0.00000016
40 -0.00000000 -0.00000005 -0.00000000 -0.00000084 -0.39449199
41 -0.00000001 -0.00000015 -0.00000001 -0.00000276 0.11707280
42 0.00163740 -0.02934660 0.02595040 0.12668049 -0.00000001
43 0.00000001 0.00000016 0.00000001 0.00000293 1.38688391
44 0.00000002 0.00000052 0.00000002 0.00000968 -0.41158346
45 0.04286102 0.14237199 -0.15449945 -1.25333370 0.00000005
46 -0.00000002 -0.00000011 -0.00000002 -0.00000159 -0.74660259
47 -0.00000008 -0.00000035 -0.00000005 -0.00000524 0.22156813
48 -0.01448963 0.00352597 0.01746226 -0.66883230 0.00000003
49 0.00006966 -0.00068802 -0.01117329 0.00755227 -0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00112837
52 0.00006966 -0.00068802 -0.01117329 0.00755227 -0.00000000
53 0.00000000 -0.00000000 0.00000000 -0.00000001 0.00033486
54 -0.00382834 -0.00434917 -0.01787734 0.07142946 -0.00000000
55 -0.00598472 -0.02818422 -0.15555849 0.31405293 -0.00000001
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000002 0.01117229
58 -0.00598472 -0.02818422 -0.15555849 0.31405293 -0.00000001
59 0.00000001 0.00000001 0.00000000 0.00000008 -0.00331558
60 -0.00470517 -0.07018280 -0.17688732 0.75833977 -0.00000003
61 -0.00000000 -0.00000007 -0.00000000 -0.00000122 -0.57549257
62 -0.00000001 -0.00000010 -0.00000000 -0.00000180 0.07637875
63 -0.00453726 -0.01529796 0.02140202 0.09513232 -0.00000000
64 -0.00000000 -0.00000003 -0.00000000 -0.00000054 -0.25736810
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000000 -0.00000003 -0.00000000 -0.00000054 -0.25568123
67 -0.00000001 -0.00000022 -0.00000001 -0.00000402 0.17078807
68 -0.00453726 -0.01529796 0.02140202 0.09513232 -0.00000000
69 -0.00000001 -0.00000010 -0.00000000 -0.00000179 0.07587814
70 -0.00926668 -0.02968047 0.07897769 0.15144647 -0.00000001
6 7 8 9 10
1 0.00000100 -0.22591970 -0.00000001 -0.00000000 -1.63774944
2 -0.00001185 0.12977916 -0.00000013 -0.00000003 -0.84186237
3 0.00001318 1.40763144 -0.00000049 -0.00000011 3.92587211
4 -0.00002774 -0.54308026 0.00000024 0.00000005 -0.33193063
5 0.11707280 -0.00000008 -0.04597943 -0.57429314 0.00000000
6 0.39449199 -0.00000026 -0.57429314 0.04597943 0.00000001
7 0.00000089 -0.44325239 0.00000022 0.00000005 0.07356425
8 -0.41158346 0.00000026 0.15399244 1.92339940 -0.00000001
9 -1.38688391 0.00000085 1.92339940 -0.15399244 -0.00000004
10 -0.00000888 1.71659243 -0.00000087 -0.00000019 -0.26786150
11 0.22156813 -0.00000033 -0.17980245 -2.24577210 0.00000003
12 0.74660259 -0.00000110 -2.24577210 0.17980245 0.00000011
13 -0.00000482 -1.74395451 0.00000092 0.00000020 0.57538782
14 -0.00000005 -0.01363967 0.00000001 0.00000000 -0.02501412
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
16 -0.00033486 -0.00000000 -0.00132615 -0.01656390 0.00000000
17 -0.00000005 -0.01363967 0.00000001 0.00000000 -0.02501412
18 -0.00112837 -0.00000001 -0.01656390 0.00132615 0.00000000
19 -0.00000051 -0.01058223 0.00000000 0.00000000 -0.06347683
20 -0.00000223 -0.04113095 -0.00000002 -0.00000000 -0.66196413
21 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
22 0.00331558 -0.00000004 -0.02041576 -0.25499733 0.00000001
23 -0.00000223 -0.04113095 -0.00000001 -0.00000001 -0.66196413
24 0.01117229 -0.00000015 -0.25499733 0.02041576 0.00000002
25 -0.00000539 -0.36153462 0.00000017 0.00000004 -0.61325055
26 0.17078807 -0.00000011 -0.06432748 -0.80346431 0.00000000
27 0.25736810 -0.00000016 -0.35932016 0.02876812 0.00000001
28 0.00000067 -0.28903687 0.00000014 0.00000003 0.04963906
29 0.07637875 -0.00000005 -0.02876812 -0.35932016 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.07587814 -0.00000006 -0.03413460 -0.42634863 0.00000000
32 0.57549257 -0.00000036 -0.80346431 0.06432748 0.00000002
33 0.00000067 -0.28903687 0.00000015 0.00000003 0.04963906
34 0.25568123 -0.00000020 -0.42634863 0.03413460 0.00000001
35 0.00000106 -0.76702004 0.00000039 0.00000008 0.03231751
36 -0.00000100 -0.22591970 -0.00000001 -0.00000000 -1.63774944
37 0.00001185 0.12977916 -0.00000013 -0.00000003 -0.84186237
38 -0.00001318 1.40763144 -0.00000049 -0.00000011 3.92587211
39 0.00002774 -0.54308026 0.00000024 0.00000005 -0.33193063
40 0.11707280 0.00000008 0.04597943 0.57429314 -0.00000000
41 0.39449199 0.00000026 0.57429314 -0.04597943 -0.00000001
42 0.00000089 0.44325239 -0.00000022 -0.00000005 -0.07356425
43 -0.41158346 -0.00000026 -0.15399244 -1.92339940 0.00000001
44 -1.38688391 -0.00000085 -1.92339940 0.15399244 0.00000004
45 -0.00000888 -1.71659243 0.00000087 0.00000019 0.26786150
46 0.22156813 0.00000033 0.17980245 2.24577210 -0.00000003
47 0.74660259 0.00000110 2.24577210 -0.17980245 -0.00000011
48 -0.00000482 1.74395451 -0.00000092 -0.00000020 -0.57538782
49 0.00000005 -0.01363967 0.00000001 0.00000000 -0.02501412
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
51 0.00033486 -0.00000000 -0.00132615 -0.01656390 0.00000000
52 0.00000005 -0.01363967 0.00000001 0.00000000 -0.02501412
53 0.00112837 -0.00000001 -0.01656390 0.00132615 0.00000000
54 0.00000051 -0.01058223 0.00000000 0.00000000 -0.06347683
55 0.00000223 -0.04113095 -0.00000002 -0.00000000 -0.66196413
56 -0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
57 -0.00331558 -0.00000004 -0.02041576 -0.25499733 0.00000001
58 0.00000223 -0.04113095 -0.00000001 -0.00000001 -0.66196413
59 -0.01117229 -0.00000015 -0.25499733 0.02041576 0.00000002
60 0.00000539 -0.36153462 0.00000017 0.00000004 -0.61325055
61 0.17078807 0.00000011 0.06432748 0.80346431 -0.00000000
62 0.25736810 0.00000016 0.35932016 -0.02876812 -0.00000001
63 0.00000067 0.28903687 -0.00000014 -0.00000003 -0.04963906
64 0.07637875 0.00000005 0.02876812 0.35932016 -0.00000000
65 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
66 0.07587814 0.00000006 0.03413460 0.42634863 -0.00000000
67 0.57549257 0.00000036 0.80346431 -0.06432748 -0.00000002
68 0.00000067 0.28903687 -0.00000015 -0.00000003 -0.04963906
69 0.25568123 0.00000020 0.42634863 -0.03413460 -0.00000001
70 0.00000106 0.76702004 -0.00000039 -0.00000008 -0.03231751
11 12 13 14 15
1 0.04541269 1.87956124 -0.00000006 0.00000000 0.00000000
2 5.68227347 4.57406012 -0.00000026 0.00000000 0.00000000
3 28.45436307 -7.83348801 -0.00000036 0.00000001 0.00000000
4 0.18076550 2.19524159 -0.00000004 0.00000000 0.00000000
5 0.00000001 0.00000001 0.36211245 -1.28308075 0.00000000
6 0.00000003 0.00000004 1.28308075 0.36211245 -0.00000001
7 -0.26601434 -0.32784269 0.00000001 -0.00000000 0.00000000
8 -0.00000003 -0.00000005 -1.37942141 4.88773324 -0.00000000
9 -0.00000011 -0.00000017 -4.88773324 -1.37942141 0.00000002
10 4.05532920 2.87593761 -0.00000016 0.00000000 0.00000000
11 0.00000001 0.00000001 0.25985409 -0.92074654 -0.00000001
12 0.00000003 0.00000005 0.92074654 0.25985409 0.00000003
13 11.86753041 -0.13128724 -0.00000022 0.00000000 0.00000000
14 -0.01855330 0.01520420 0.00000000 0.00000000 0.07854799
15 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00022925
16 0.00000000 -0.00000000 -0.00184522 0.00653820 0.00000000
17 -0.01855330 0.01520420 -0.00000000 -0.00000000 -0.07854799
18 0.00000000 -0.00000000 -0.00653820 -0.00184522 0.00000000
19 0.19902407 0.14671828 -0.00000001 0.00000000 0.00000000
20 0.14020916 0.97266671 -0.00000004 0.00000000 -0.53180246
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00155209
22 -0.00000000 -0.00000000 -0.00472775 0.01675193 -0.00000000
23 0.14020916 0.97266671 -0.00000004 -0.00000000 0.53180246
24 -0.00000000 -0.00000000 -0.01675193 -0.00472775 0.00000001
25 2.36405665 1.92082042 -0.00000011 0.00000000 0.00000000
26 0.00000001 0.00000002 0.54369564 -1.92648833 0.00000000
27 0.00000002 0.00000003 0.86155177 0.24314808 -0.00000001
28 -0.26000722 -0.21405762 0.00000001 -0.00000000 0.01439445
29 0.00000001 0.00000001 0.24314808 -0.86155177 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00004201
31 0.00000001 0.00000001 0.24172030 -0.85649270 0.00000000
32 0.00000005 0.00000007 1.92648833 0.54369564 -0.00000000
33 -0.26000722 -0.21405762 0.00000001 0.00000000 -0.01439445
34 0.00000002 0.00000003 0.85649270 0.24172030 -0.00000000
35 -0.24187916 -0.36852854 0.00000001 -0.00000000 0.00000000
36 -0.04541269 -1.87956124 0.00000006 -0.00000000 0.00000000
37 -5.68227347 -4.57406012 0.00000026 -0.00000000 0.00000000
38 -28.45436307 7.83348801 0.00000036 -0.00000001 0.00000000
39 -0.18076550 -2.19524159 0.00000004 -0.00000000 0.00000000
40 0.00000001 0.00000001 0.36211245 -1.28308075 -0.00000000
41 0.00000003 0.00000004 1.28308075 0.36211245 0.00000001
42 -0.26601434 -0.32784269 0.00000001 -0.00000000 0.00000000
43 -0.00000003 -0.00000005 -1.37942141 4.88773324 0.00000000
44 -0.00000011 -0.00000017 -4.88773324 -1.37942141 -0.00000002
45 4.05532920 2.87593761 -0.00000016 0.00000000 0.00000000
46 0.00000001 0.00000001 0.25985409 -0.92074654 0.00000001
47 0.00000003 0.00000005 0.92074654 0.25985409 -0.00000003
48 11.86753041 -0.13128724 -0.00000022 0.00000000 0.00000000
49 0.01855330 -0.01520420 -0.00000000 -0.00000000 0.07854799
50 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00022925
51 0.00000000 0.00000000 0.00184522 -0.00653820 0.00000000
52 0.01855330 -0.01520420 0.00000000 0.00000000 -0.07854799
53 0.00000000 0.00000000 0.00653820 0.00184522 0.00000000
54 -0.19902407 -0.14671828 0.00000001 -0.00000000 0.00000000
55 -0.14020916 -0.97266671 0.00000004 -0.00000000 -0.53180246
56 0.00000000 0.00000000 0.00000000 -0.00000000 0.00155209
57 0.00000000 0.00000000 0.00472775 -0.01675193 -0.00000000
58 -0.14020916 -0.97266671 0.00000004 0.00000000 0.53180246
59 0.00000000 0.00000000 0.01675193 0.00472775 0.00000001
60 -2.36405665 -1.92082042 0.00000011 -0.00000000 0.00000000
61 0.00000001 0.00000002 0.54369564 -1.92648833 -0.00000000
62 0.00000002 0.00000003 0.86155177 0.24314808 0.00000001
63 -0.26000722 -0.21405762 0.00000001 -0.00000000 -0.01439445
64 0.00000001 0.00000001 0.24314808 -0.86155177 -0.00000000
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00004201
66 0.00000001 0.00000001 0.24172030 -0.85649270 -0.00000000
67 0.00000005 0.00000007 1.92648833 0.54369564 0.00000000
68 -0.26000722 -0.21405762 0.00000001 0.00000000 0.01439445
69 0.00000002 0.00000003 0.85649270 0.24172030 0.00000000
70 -0.24187916 -0.36852854 0.00000001 -0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.10102817 -0.00000000 0.00000001 0.00000000
2 0.00000000 0.40954519 -0.00000001 0.00000006 0.00000016
3 0.00000000 1.61897145 -0.00000001 0.00000006 0.00000019
4 0.00000000 -0.39246907 0.00000000 -0.00000002 0.00000002
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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8 -0.00000009 0.00000014 -0.00000046 -0.54952062 4.98835942
9 0.00000030 0.00000045 -0.00000152 4.98835942 0.54952062
10 0.00000000 -7.47643150 -27.76582983 -0.00000862 -0.00000368
11 0.00000001 -0.00000001 0.00000003 0.03833774 -0.34801686
12 -0.00000002 -0.00000003 0.00000011 -0.34801686 -0.03833774
13 0.00000000 0.06627939 -3.90005166 -0.00000118 -0.00000050
14 -0.80326299 -0.39987796 0.46908743 0.00000018 0.00000005
15 -0.00196858 0.00000000 0.00000000 -0.00000001 -0.00000005
16 0.00000000 -0.00000000 -0.00000000 -0.00192686 0.01749136
17 0.80326299 -0.39987796 0.46908743 0.00000011 0.00000007
18 -0.00000000 -0.00000001 -0.00000001 0.01749136 0.00192686
19 0.00000000 0.28223079 -1.95617862 -0.00000059 -0.00000025
20 -0.05336796 0.77757976 -1.83292267 -0.00000056 -0.00000024
21 -0.00013079 0.00000000 0.00000000 -0.00000000 -0.00000000
22 0.00000000 0.00000001 0.00000001 0.01100801 -0.09992694
23 0.05336796 0.77757976 -1.83292267 -0.00000056 -0.00000024
24 -0.00000000 0.00000003 0.00000003 -0.09992694 -0.01100801
25 0.00000000 -0.69060489 -8.55627629 -0.00000261 -0.00000112
26 0.00000005 -0.00000007 0.00000025 0.29639937 -2.69061168
27 -0.00000007 -0.00000010 0.00000037 -1.20327812 -0.13255383
28 -0.75517082 1.83352324 2.60566212 0.00000086 0.00000035
29 0.00000002 -0.00000003 0.00000011 0.13255383 -1.20327812
30 -0.00185072 0.00000000 0.00000000 -0.00000001 -0.00000004
31 0.00000002 -0.00000003 0.00000015 0.17908914 -1.62570970
32 -0.00000017 -0.00000022 0.00000082 -2.69061168 -0.29639937
33 0.75517082 1.83352324 2.60566212 0.00000079 0.00000036
34 -0.00000008 -0.00000009 0.00000050 -1.62570970 -0.17908914
35 0.00000000 3.43696277 3.95545853 0.00000128 0.00000055
36 0.00000000 5.87495556 5.31879638 0.00000158 0.00000067
37 0.00000000 -0.28932141 23.30836093 0.00000715 0.00000306
38 0.00000000 -4.28237547 1.88054892 0.00000059 0.00000025
39 0.00000000 -1.52299354 -0.61176102 -0.00000018 -0.00000008
40 0.00000001 0.00000002 0.00000004 0.04786485 -0.43450067
41 -0.00000004 0.00000008 0.00000013 -0.43450067 -0.04786485
42 0.00000000 -1.51395378 4.02886190 0.00000126 0.00000054
43 -0.00000009 -0.00000014 -0.00000046 -0.54952062 4.98835942
44 0.00000030 -0.00000045 -0.00000152 4.98835942 0.54952062
45 0.00000000 7.47643150 -27.76582983 -0.00000862 -0.00000368
46 0.00000001 0.00000001 0.00000003 0.03833774 -0.34801686
47 -0.00000002 0.00000003 0.00000011 -0.34801686 -0.03833774
48 0.00000000 -0.06627939 -3.90005166 -0.00000118 -0.00000050
49 0.80326299 -0.39987796 -0.46908743 -0.00000018 -0.00000005
50 0.00196858 0.00000000 0.00000000 0.00000001 0.00000005
51 -0.00000000 -0.00000000 0.00000000 0.00192686 -0.01749136
52 -0.80326299 -0.39987796 -0.46908743 -0.00000011 -0.00000007
53 0.00000000 -0.00000001 0.00000001 -0.01749136 -0.00192686
54 0.00000000 0.28223079 1.95617862 0.00000059 0.00000025
55 0.05336796 0.77757976 1.83292267 0.00000056 0.00000024
56 0.00013079 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000000 0.00000001 -0.00000001 -0.01100801 0.09992694
58 -0.05336796 0.77757976 1.83292267 0.00000056 0.00000024
59 0.00000000 0.00000003 -0.00000003 0.09992694 0.01100801
60 0.00000000 -0.69060489 8.55627629 0.00000261 0.00000112
61 0.00000005 0.00000007 0.00000025 0.29639937 -2.69061168
62 -0.00000007 0.00000010 0.00000037 -1.20327812 -0.13255383
63 -0.75517082 -1.83352324 2.60566212 0.00000086 0.00000035
64 0.00000002 0.00000003 0.00000011 0.13255383 -1.20327812
65 -0.00185072 0.00000000 0.00000000 -0.00000001 -0.00000004
66 0.00000002 0.00000003 0.00000015 0.17908914 -1.62570970
67 -0.00000017 0.00000022 0.00000082 -2.69061168 -0.29639937
68 0.75517082 -1.83352324 2.60566212 0.00000079 0.00000036
69 -0.00000008 0.00000009 0.00000050 -1.62570970 -0.17908914
70 0.00000000 -3.43696277 3.95545853 0.00000128 0.00000055
61 62 63 64 65
1 0.00000012 0.00000015 -5.81335538 1.69998030 -0.00000005
2 0.00000002 0.00000003 11.56726858 -5.28054676 0.00000018
3 -0.00000009 -0.00000011 8.94369590 -2.05878688 0.00000007
4 -0.00000003 -0.00000004 1.67253369 -0.31459027 0.00000001
5 -1.08355458 1.59052553 -0.00000000 -0.00000001 -0.62999665
6 1.59052553 1.08355458 -0.00000001 -0.00000004 -0.16089896
7 0.00000006 0.00000008 -1.78579670 -1.06272180 0.00000004
8 5.58971305 -8.20501476 0.00000001 -0.00000005 -2.11522581
9 -8.20501476 -5.58971305 0.00000002 -0.00000017 -0.54022132
10 -0.00000030 -0.00000037 12.19269648 0.87910347 -0.00000004
11 -0.38225326 0.56110102 -0.00000000 -0.00000001 -0.63742246
12 0.56110102 0.38225326 -0.00000000 -0.00000004 -0.16279548
13 0.00000001 0.00000001 2.82630754 0.49903897 -0.00000002
14 -0.00000002 -0.00000002 0.58920995 0.76335647 -0.00000003
15 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.10868805 0.15954075 0.00000000 -0.00000004 -1.94859099
17 -0.00000001 -0.00000001 0.58920995 0.76335647 -0.00000003
18 0.15954075 0.10868805 0.00000000 -0.00000013 -0.49766337
19 0.00000000 0.00000000 1.24240961 1.71879921 -0.00000006
20 0.00000002 0.00000002 0.45526186 0.64524209 -0.00000002
21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
22 0.30487005 -0.44751193 -0.00000000 -0.00000004 -1.68952954
23 0.00000001 0.00000002 0.45526186 0.64524209 -0.00000002
24 -0.44751193 -0.30487005 -0.00000000 -0.00000012 -0.43149998
25 -0.00000003 -0.00000004 3.70288933 2.45924955 -0.00000009
26 -2.80955619 4.12408469 -0.00000000 0.00000001 0.14080668
27 1.84434674 1.25647172 -0.00000001 0.00000001 0.01608249
28 0.00000007 0.00000009 -0.74119088 -0.27304538 0.00000001
29 -1.25647172 1.84434674 -0.00000000 0.00000000 0.06297066
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.16554815 1.71088206 -0.00000000 -0.00000003 -1.74456654
32 4.12408469 2.80955619 -0.00000001 0.00000002 0.03596154
33 0.00000007 0.00000009 -0.74119088 -0.27304538 0.00000001
34 1.71088206 1.16554815 -0.00000000 -0.00000011 -0.44555624
35 0.00000014 0.00000017 -1.95542763 1.39783206 -0.00000005
36 0.00000012 0.00000015 5.81335538 1.69998030 -0.00000005
37 0.00000002 0.00000003 -11.56726858 -5.28054676 0.00000018
38 -0.00000009 -0.00000011 -8.94369590 -2.05878688 0.00000007
39 -0.00000003 -0.00000004 -1.67253369 -0.31459027 0.00000001
40 1.08355458 -1.59052553 -0.00000000 0.00000001 0.62999665
41 -1.59052553 -1.08355458 -0.00000001 0.00000004 0.16089896
42 -0.00000006 -0.00000008 -1.78579670 1.06272180 -0.00000004
43 -5.58971305 8.20501476 0.00000001 0.00000005 2.11522581
44 8.20501476 5.58971305 0.00000002 0.00000017 0.54022132
45 0.00000030 0.00000037 12.19269648 -0.87910346 0.00000004
46 0.38225326 -0.56110102 -0.00000000 0.00000001 0.63742246
47 -0.56110102 -0.38225326 -0.00000000 0.00000004 0.16279548
48 -0.00000001 -0.00000001 2.82630754 -0.49903897 0.00000002
49 -0.00000002 -0.00000002 -0.58920995 0.76335647 -0.00000003
50 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
51 -0.10868805 0.15954075 -0.00000000 -0.00000004 -1.94859099
52 -0.00000001 -0.00000001 -0.58920995 0.76335647 -0.00000003
53 0.15954075 0.10868805 -0.00000000 -0.00000013 -0.49766337
54 0.00000000 0.00000000 -1.24240961 1.71879921 -0.00000006
55 0.00000002 0.00000002 -0.45526186 0.64524209 -0.00000002
56 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
57 0.30487005 -0.44751193 0.00000000 -0.00000004 -1.68952954
58 0.00000001 0.00000002 -0.45526186 0.64524209 -0.00000002
59 -0.44751193 -0.30487005 0.00000000 -0.00000012 -0.43149998
60 -0.00000003 -0.00000004 -3.70288933 2.45924955 -0.00000009
61 2.80955619 -4.12408469 -0.00000000 -0.00000001 -0.14080668
62 -1.84434674 -1.25647172 -0.00000001 -0.00000001 -0.01608249
63 -0.00000007 -0.00000009 -0.74119088 0.27304538 -0.00000001
64 1.25647172 -1.84434674 -0.00000000 -0.00000000 -0.06297066
65 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
66 1.16554815 -1.71088206 -0.00000000 0.00000003 1.74456654
67 -4.12408469 -2.80955619 -0.00000001 -0.00000002 -0.03596154
68 -0.00000007 -0.00000009 -0.74119088 0.27304538 -0.00000001
69 -1.71088206 -1.16554815 -0.00000000 0.00000011 0.44555624
70 -0.00000014 -0.00000017 -1.95542763 -1.39783206 0.00000005
66 67 68 69 70
1 -0.00000009 2.70484814 -4.56604639 60.40000313 60.92060390
2 0.00000031 60.31243824 -15.21309538 -27.04032986 -40.63389625
3 0.00000011 7.07208063 7.54393600 -33.80687898 -43.84615334
4 0.00000002 0.33695095 0.62484972 -17.39385486 -16.67589040
5 0.16089896 -0.00000000 0.00000000 0.00000000 0.00000000
6 -0.62999665 -0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000007 -16.96923287 12.68820329 0.66625887 2.72755319
8 0.54022132 0.00000001 0.00000000 -0.00000000 -0.00000000
9 -2.11522581 0.00000003 0.00000000 -0.00000001 -0.00000000
10 -0.00000006 96.81457776 -44.68309448 -0.74087704 -14.64056002
11 0.16279548 -0.00000000 0.00000000 0.00000000 0.00000000
12 -0.63742246 -0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00000003 6.79607779 0.45827107 -0.51686480 -3.63703809
14 -0.00000004 -0.37211174 -0.71051499 3.72613362 3.74432249
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.49766337 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00000004 -0.37211174 -0.71051499 3.72613362 3.74432249
18 -1.94859099 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00000010 3.95654288 1.72052179 3.09943784 3.79646121
20 -0.00000004 5.16528866 -3.71557926 3.04405714 2.96827440
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.43149998 -0.00000000 0.00000000 -0.00000000 0.00000000
23 -0.00000004 5.16528866 -3.71557926 3.04405714 2.96827440
24 -1.68952954 -0.00000000 0.00000000 -0.00000000 0.00000000
25 -0.00000015 22.00628689 -8.69118529 1.74236682 -0.79365028
26 -0.03596154 -0.00000000 -0.00000000 0.00000000 0.00000000
27 0.06297066 -0.00000001 -0.00000000 0.00000000 0.00000000
28 0.00000002 -12.90562017 7.03887514 0.31897035 1.34768265
29 -0.01608249 -0.00000000 -0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.44555624 -0.00000000 -0.00000000 0.00000000 0.00000000
32 0.14080668 -0.00000001 -0.00000000 0.00000001 0.00000000
33 0.00000002 -12.90562017 7.03887514 0.31897035 1.34768265
34 -1.74456654 -0.00000001 -0.00000000 0.00000000 0.00000000
35 -0.00000008 -24.88740240 16.16728566 -0.87216247 3.07067216
36 -0.00000009 -2.70484814 4.56604639 60.40000313 -60.92060390
37 0.00000030 -60.31243824 15.21309538 -27.04032986 40.63389625
38 0.00000011 -7.07208063 -7.54393600 -33.80687898 43.84615335
39 0.00000002 -0.33695095 -0.62484972 -17.39385486 16.67589040
40 -0.16089896 -0.00000000 0.00000000 -0.00000000 0.00000000
41 0.62999665 -0.00000000 0.00000000 -0.00000000 0.00000000
42 -0.00000007 -16.96923287 12.68820329 -0.66625887 2.72755319
43 -0.54022132 0.00000001 0.00000000 0.00000000 -0.00000000
44 2.11522581 0.00000003 0.00000000 0.00000001 -0.00000000
45 0.00000006 96.81457776 -44.68309448 0.74087704 -14.64056002
46 -0.16279548 -0.00000000 0.00000000 -0.00000000 0.00000000
47 0.63742246 -0.00000000 0.00000000 -0.00000000 0.00000000
48 0.00000003 6.79607779 0.45827107 0.51686480 -3.63703809
49 -0.00000004 0.37211174 0.71051499 3.72613362 -3.74432249
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.49766337 -0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00000004 0.37211174 0.71051499 3.72613362 -3.74432249
53 -1.94859099 -0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00000010 -3.95654288 -1.72052179 3.09943784 -3.79646121
55 -0.00000004 -5.16528866 3.71557926 3.04405714 -2.96827440
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.43149998 0.00000000 0.00000000 -0.00000000 0.00000000
58 -0.00000004 -5.16528866 3.71557926 3.04405714 -2.96827440
59 -1.68952954 0.00000000 0.00000000 -0.00000000 -0.00000000
60 -0.00000015 -22.00628689 8.69118529 1.74236682 0.79365028
61 0.03596154 -0.00000000 -0.00000000 -0.00000000 0.00000000
62 -0.06297066 -0.00000001 -0.00000000 -0.00000000 0.00000000
63 -0.00000002 -12.90562017 7.03887514 -0.31897035 1.34768265
64 0.01608249 -0.00000000 -0.00000000 -0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.44555624 -0.00000000 -0.00000000 -0.00000000 0.00000000
67 -0.14080668 -0.00000001 -0.00000000 -0.00000001 0.00000000
68 -0.00000002 -12.90562017 7.03887514 -0.31897035 1.34768265
69 1.74456654 -0.00000001 -0.00000000 -0.00000000 0.00000000
70 0.00000008 -24.88740240 16.16728566 0.87216247 3.07067216
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.93808431
2 -0.20194625
3 0.14264568
4 0.34837408
5 0.35831638
6 0.35831638
7 0.65827094
8 0.68758446
9 0.68758446
10 0.92004605
11 1.02919877
12 1.21947839
13 1.53928897
14 1.53928897
15 1.79653260
16 1.79653260
17 1.95098547
18 2.08804422
19 2.08804422
20 2.43213632
21 2.43213632
22 2.44321491
23 2.44321491
24 2.56280231
25 2.73320161
26 3.12112455
27 3.21904878
28 3.21904878
29 3.33882839
30 4.04439389
31 4.04439389
32 4.39727845
33 4.83281513
34 4.83281513
35 5.00834867
36 5.49733435
37 5.49733435
38 6.12590798
39 6.12590798
40 6.63133267
41 6.63133267
42 7.15365012
43 7.15365012
44 7.26160357
45 7.37731636
46 7.37731636
47 7.55615501
48 7.64452085
49 7.64452085
50 7.75385571
51 7.75385571
52 8.15672262
53 8.15672262
54 8.55305899
55 9.24949465
56 9.24949465
57 9.25889963
58 9.58413635
59 9.61301401
60 9.61301401
61 9.68962184
62 9.68962184
63 9.92464724
64 12.60315967
65 12.99435991
66 12.99435991
67 13.08966518
68 16.62893513
69 26.10131776
70 26.53143552
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.14885575
2 0.16596363
3 0.21603897
4 0.42859442
5 0.42859442
6 0.51619899
7 0.74799973
8 0.74799973
9 0.75662508
10 0.99513741
11 1.06250827
12 1.33903376
13 1.62046157
14 1.62046157
15 1.84087075
16 1.84087075
17 2.04112857
18 2.14839310
19 2.14839310
20 2.47966976
21 2.47966976
22 2.48436712
23 2.48436712
24 2.62138824
25 2.80427492
26 3.19410495
27 3.25208165
28 3.25208165
29 3.38350843
30 4.10101046
31 4.10101046
32 4.46197734
33 4.87850312
34 4.87850312
35 5.06359130
36 5.53091802
37 5.53091802
38 6.16920303
39 6.16920303
40 6.65972014
41 6.65972014
42 7.18695883
43 7.18695883
44 7.30841865
45 7.40954555
46 7.40954555
47 7.58811624
48 7.70254680
49 7.70254680
50 7.79961325
51 7.79961325
52 8.18967940
53 8.18967940
54 8.61512731
55 9.28900697
56 9.28900697
57 9.30973604
58 9.63461430
59 9.66051630
60 9.66051630
61 9.73468546
62 9.73468546
63 9.98710079
64 12.65130691
65 13.03161607
66 13.03161607
67 13.10848530
68 16.66559217
69 26.12108182
70 26.54984161
Total CPU time for UHF = 2.060 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.113 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 | 0.371188 | 10.100539 |
| 2 | 0.579835 | 15.778120 |
| 3 | 0.579835 | 15.778120 |
| 4 | 0.604202 | 16.441179 |
| 5 | 0.926752 | 25.218193 |
| 6 | 0.932054 | 25.362469 |
| 7 | 0.932054 | 25.362469 |
| 8 | 1.104662 | 30.059392 |
| 9 | 1.130284 | 30.756601 |
| 10 | 1.258667 | 34.250065 |
| 11 | 1.331378 | 36.228644 |
| 12 | 1.346411 | 36.637719 |
| 13 | 1.346411 | 36.637719 |
| 14 | 1.460546 | 39.743488 |
| 15 | 1.621103 | 44.112468 |
| 16 | 1.637969 | 44.571406 |
| 17 | 1.637969 | 44.571406 |
| 18 | 1.752110 | 47.677337 |
| 19 | 1.752110 | 47.677337 |
| 20 | 1.909530 | 51.960960 |
-------------------------------------------------------------
*** 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| -25.526574 -4.050571| 1.259789 -2.176019| 0.875326 0.939424| -24.423848 -6.094777|
| 2| -5.495237 4.516100| -0.220171 -0.708328| 0.968023 0.894435| -5.708368 3.882547|
| 3| 3.881587 5.878720| -0.178915 -0.830171| 0.989788 0.951720| 3.704499 5.088630|
| 4| 9.479741 11.662648| -0.411217 -1.006562| 0.970912 0.957771| 9.080486 10.698592|
| 5| 9.750285 11.662648| -0.703663 -1.006562| 0.972834 0.957771| 9.065738 10.698592|
| 6| 9.750285 14.046490| -0.703663 -1.748433| 0.972834 0.895559| 9.065738 12.480664|
| 7| 17.912465 20.354109| -0.638250 -1.114445| 0.942298 0.751696| 17.311042 19.516386|
| 8| 18.710126 20.354109| -1.099692 -1.114445| 0.635937 0.751696| 18.010792 19.516386|
| 9| 18.710126 20.588817| -1.099692 -1.171917| 0.635937 0.894210| 18.010792 19.540878|
| 10| 25.035728 27.079068| -0.772862 -0.582466| 0.928139 0.589349| 24.318405 26.735792|
| 11| 28.005925 28.912323| -1.062793 -0.841339| 0.664428 0.750115| 27.299775 28.281221|
| 12| 33.183697 36.436965| -1.024973 -1.475920| 0.861786 0.634237| 32.300389 35.500881|
| 13| 41.886186 44.095005| -0.570539 -0.668984| 0.669199 0.629378| 41.504382 43.673961|
| 14| 41.886186 44.095005| -0.570539 -0.668984| 0.669199 0.629378| 41.504382 43.673961|
| 15| 48.886142 50.092645| 0.200754 0.537572| 0.632140 0.494900| 49.013047 50.358689|
| 16| 48.886142 50.092645| 0.200754 0.537572| 0.632140 0.494900| 49.013047 50.358689|
| 17| 53.089019 55.541938| -1.772093 -1.644773| 0.349581 0.777691| 52.469529 54.262813|
| 18| 56.818577 58.460754| -1.609219 -1.629169| 0.748456 0.783696| 55.614148 57.183981|
| 19| 56.818577 58.460754| -1.609219 -1.629169| 0.748456 0.783696| 55.614148 57.183981|
| 20| 66.181800 67.475251| -1.616071 -1.066170| 0.636738 0.907984| 65.152786 66.507186|
| 21| 66.181800 67.475251| -1.616071 -1.066170| 0.636738 0.907984| 65.152786 66.507186|
| 22| 66.483264 67.603073| -1.046981 -1.562261| 0.910714 0.710249| 65.529764 66.493478|
| 23| 66.483264 67.603073| -1.046981 -1.562261| 0.910714 0.710249| 65.529764 66.493478|
| 24| 69.737403 71.331607| -1.604076 -1.457319| 0.797678 0.698150| 68.457867 70.314179|
| 25| 74.374204 76.308207| -2.084847 -2.029420| 0.598583 0.452721| 73.126251 75.389446|
| 26| 84.930125 86.916023| -7.261316 -3.683625| 0.043867 0.261632| 84.611595 85.952270|
| 27| 87.594779 88.493649| -1.613153 -1.999791| 0.622101 0.488638| 86.591236 87.516475|
| 28| 87.594779 88.493649| -1.613153 -1.999791| 0.622101 0.488638| 86.591236 87.516475|
| 29| 90.854148 92.069954| -3.001829 -2.666583| 0.275167 0.434868| 90.028143 90.910343|
| 30| 110.053563 111.594179| -2.153546 -1.974417| 0.476550 0.583974| 109.027291 110.441170|
| 31| 110.053563 111.594179| -2.153546 -1.974417| 0.476550 0.583974| 109.027291 110.441170|
| 32| 119.656041 121.416588| -0.782971 -1.833723| 0.233362 0.422231| 119.473326 120.642333|
| 33| 131.507598 132.750832| -1.517044 -1.399821| 0.677146 0.651512| 130.480338 131.838831|
| 34| 131.507598 132.750832| -1.517044 -1.399821| 0.677146 0.651512| 130.480338 131.838831|
| 35| 136.284109 137.787338| -1.901728 -2.366463| 0.446404 0.233924| 135.435170 137.233766|
| 36| 149.590087 150.503945| -4.203331 -5.377935| 0.044174 0.049883| 149.404408 150.235679|
| 37| 149.590087 150.503945| -4.203331 -5.377935| 0.044174 0.049883| 149.404408 150.235679|
| 38| 166.694447 167.872565| -0.002353 0.102027| 0.240526 0.210197| 166.693881 167.894011|
| 39| 166.694447 167.872565| -0.002353 0.102027| 0.240526 0.210197| 166.693881 167.894011|
| 40| 180.447753 181.220215| -1.554989 -1.503064| 0.792940 0.794235| 179.214739 180.026430|
| 41| 180.447753 181.220215| -1.554989 -1.503064| 0.792940 0.794235| 179.214739 180.026430|
| 42| 194.660735 195.567111| -1.796385 -1.728156| 0.834087 0.807502| 193.162392 194.171623|
| 43| 194.660735 195.567111| -1.796385 -1.728156| 0.834087 0.807502| 193.162392 194.171623|
| 44| 197.598298 198.872201| 8.104819 17.441055| 0.041565 0.011332| 197.935172 199.069841|
| 45| 200.747003 201.624004| -11.481193 -6.370443| 0.019824 0.089034| 200.519396 201.056819|
| 46| 200.747003 201.624004| -11.481193 -6.370443| 0.019824 0.089034| 200.519396 201.056819|
| 47| 205.613451 206.483160| -1.393828 -1.354055| 0.843188 0.843778| 204.438191 205.340639|
| 48| 208.018008 209.596974| -2.354425 -2.514476| 0.556435 0.489532| 206.707923 208.366057|
| 49| 208.018008 209.596974| -2.354425 -2.514476| 0.556435 0.489532| 206.707923 208.366057|
| 50| 210.993161 212.238287| -1.484909 -1.999881| 0.118279 0.178125| 210.817527 211.882058|
| 51| 210.993161 212.238287| -1.484909 -1.999881| 0.118279 0.178125| 210.817527 211.882058|
| 52| 221.955728 222.852527| -0.727750 -0.757020| 0.327810 0.268624| 221.717164 222.649174|
| 53| 221.955728 222.852527| -0.727750 -0.757020| 0.327810 0.268624| 221.717164 222.649174|
| 54| 232.740590 234.429555| -2.064295 -2.198275| 0.763308 0.770347| 231.164897 232.736120|
| 55| 251.691570 252.766754| -0.847222 -0.971987| 0.369380 0.416638| 251.378622 252.361788|
| 56| 251.691570 252.766754| -0.847222 -0.971987| 0.369380 0.416638| 251.378622 252.361788|
| 57| 251.947492 253.330821| -2.053718 -2.154076| 0.784874 0.774008| 250.335583 251.663550|
| 58| 260.797634 262.171209| -1.970979 -2.049687| 0.637915 0.631770| 259.540317 260.876278|
| 59| 261.583435 262.876038| -1.530167 -1.621248| 0.577140 0.586714| 260.700315 261.924829|
| 60| 261.583435 262.876038| -1.530167 -1.621248| 0.577140 0.586714| 260.700315 261.924829|
| 61| 263.668040 264.894284| -1.961930 -1.943154| 0.825162 0.789415| 262.049131 263.360328|
| 62| 263.668040 264.894284| -1.961930 -1.943154| 0.825162 0.789415| 262.049131 263.360328|
| 63| 270.063407 271.762855| 0.003402 -0.612336| 0.287221 0.308542| 270.064384 271.573924|
| 64| 342.949443 344.259596| -2.044016 -2.130363| 0.400131 0.523531| 342.131569 343.144285|
| 65| 353.594544 354.608335| -1.686249 -1.660433| 0.737385 0.768442| 352.351129 353.332389|
| 66| 353.594544 354.608335| -1.686249 -1.660433| 0.737385 0.768442| 352.351129 353.332389|
| 67| 356.187932 356.700054| -0.606715 -1.380866| 0.272617 0.496385| 356.022531 356.014613|
| 68| 452.496373 453.493862| -2.380178 -2.376356| 0.745981 0.765323| 450.720805 451.675182|
| 69| 710.253033 710.790841| -2.069061 -2.047363| 0.854517 0.901838| 708.484985 708.944450|
| 70| 721.957134 722.457989| -2.076642 -2.068310| 0.914201 0.903753| 720.058665 720.588747|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -6.094777 eV
UG0W0 HOMO-LUMO gap : -6.094777 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.783933 au
RPA@UG0W0 correlation energy: -0.030805 au
GM@UG0W0 total energy : -0.811127 au
GM@UG0W0 correlation energy: -0.058000 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.397973 | -10.829388 |
| 2 | 0.018475 | 0.502741 |
| 3 | 0.107659 | 2.929564 |
| 4 | 0.133763 | 3.639872 |
| 5 | 0.277893 | 7.561862 |
| 6 | 0.277893 | 7.561862 |
| 7 | 0.357991 | 9.741441 |
| 8 | 0.582059 | 15.838638 |
| 9 | 0.603145 | 16.412408 |
| 10 | 0.603145 | 16.412408 |
| 11 | 0.724408 | 19.712133 |
| 12 | 0.777834 | 21.165952 |
| 13 | 0.878937 | 23.917106 |
| 14 | 0.882282 | 24.008129 |
| 15 | 0.882282 | 24.008129 |
| 16 | 0.937122 | 25.500388 |
| 17 | 0.983459 | 26.761278 |
| 18 | 1.166719 | 31.748054 |
| 19 | 1.262096 | 34.343392 |
| 20 | 1.262096 | 34.343392 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -10.829388 eV f = 0.0000 <S**2> = 0.0314
-------------------------------------------------------------
2A -> 1B = 0.992634
-------------------------------------------------------------
Excitation n. 2: 0.502741 eV f = 0.0000 <S**2> = 1.9899
-------------------------------------------------------------
1A -> 1B = -0.652064
1A -> 3B = -0.128315
2A -> 2B = 0.688875
2A -> 6B = -0.280025
-------------------------------------------------------------
Excitation n. 3: 2.929564 eV f = 0.0000 <S**2> = 0.1123
-------------------------------------------------------------
1A -> 1B = 0.693399
1A -> 3B = 0.165505
2A -> 2B = 0.694910
-------------------------------------------------------------
Excitation n. 4: 3.639872 eV f = 0.0000 <S**2> = 0.9785
-------------------------------------------------------------
2A -> 3B = 0.990823
-------------------------------------------------------------
Excitation n. 5: 7.561862 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = 0.998463
-------------------------------------------------------------
Excitation n. 6: 7.561862 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = 0.998463
-------------------------------------------------------------
Excitation n. 7: 9.741441 eV f = 0.0000 <S**2> = 0.9072
-------------------------------------------------------------
1A -> 1B = -0.198985
2A -> 2B = 0.201414
2A -> 6B = 0.956069
-------------------------------------------------------------
Excitation n. 8: 15.838638 eV f = 0.0000 <S**2> = 0.9262
-------------------------------------------------------------
1A -> 2B = 0.233663
1A -> 6B = -0.138469
2A -> 9B = 0.958994
-------------------------------------------------------------
Excitation n. 9: 16.412408 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.140644
2A -> 7B = 0.988703
-------------------------------------------------------------
Excitation n. 10: 16.412408 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.140644
2A -> 8B = -0.988703
-------------------------------------------------------------
Excitation n. 11: 19.712133 eV f = 0.0000 <S**2> = 0.0810
-------------------------------------------------------------
1A -> 2B = -0.883811
1A -> 6B = 0.366326
2A -> 9B = 0.270068
-------------------------------------------------------------
Excitation n. 12: 21.165952 eV f = 0.0000 <S**2> = 1.0011
-------------------------------------------------------------
1A -> 1B = -0.221886
1A -> 3B = 0.959869
1A -> 10B = -0.129919
-------------------------------------------------------------
Excitation n. 13: 23.917106 eV f = 0.0000 <S**2> = 0.9903
-------------------------------------------------------------
2A -> 10B = -0.991842
-------------------------------------------------------------
Excitation n. 14: 24.008129 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.982252
2A -> 8B = 0.141594
-------------------------------------------------------------
Excitation n. 15: 24.008129 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.982252
2A -> 7B = -0.141594
-------------------------------------------------------------
Excitation n. 16: 25.500388 eV f = 0.0000 <S**2> = 0.9996
-------------------------------------------------------------
2A -> 11B = -0.993491
-------------------------------------------------------------
Excitation n. 17: 26.761278 eV f = 0.0000 <S**2> = 0.9956
-------------------------------------------------------------
1A -> 2B = 0.394900
1A -> 6B = 0.901333
1A -> 12B = 0.140647
-------------------------------------------------------------
Excitation n. 18: 31.748054 eV f = 0.0000 <S**2> = 0.9933
-------------------------------------------------------------
1A -> 3B = 0.102081
1A -> 9B = -0.106910
2A -> 12B = -0.979452
-------------------------------------------------------------
Excitation n. 19: 34.343392 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.996287
-------------------------------------------------------------
Excitation n. 20: 34.343392 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.996287
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 = -0.7531276386
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.538 seconds
Total CPU time for QuAcK = 18.870 seconds
Reference in New Issue Copy Permalink