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sfBSE/output/H2/BSE/h2_bse_59.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.101106 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 6.4250688266
------------------
Nuclear repulsion energy = 0.1556403561
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.910 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7955156683 | -0.3940506449 | 1.000000 |
| 2 | -0.8679591312 | -0.4117250352 | 0.086894 |
| 3 | -0.9611642869 | -0.5249785129 | 0.070716 |
| 4 | -0.9943439681 | -0.5887813569 | 0.026090 |
| 5 | -0.9992123697 | -0.6110514996 | 0.008397 |
| 6 | -0.9998339703 | -0.6193682041 | 0.003477 |
| 7 | -0.9999171287 | -0.6226405293 | 0.001415 |
| 8 | -0.9999289274 | -0.6239452627 | 0.000571 |
| 9 | -0.9999306724 | -0.6244660403 | 0.000229 |
| 10 | -0.9999309371 | -0.6246735682 | 0.000092 |
| 11 | -0.9999309777 | -0.6247561136 | 0.000036 |
| 12 | -0.9999309840 | -0.6247888954 | 0.000015 |
| 13 | -0.9999309850 | -0.6248018986 | 0.000006 |
| 14 | -0.9999309852 | -0.6248070518 | 0.000002 |
| 15 | -0.9999309852 | -0.6248090927 | 0.000001 |
| 16 | -0.9999309852 | -0.6248099005 | 0.000000 |
| 17 | -0.9999309852 | -0.6248102202 | 0.000000 |
| 18 | -0.9999309852 | -0.6248103467 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3112737458 au
One-electron a energy: -0.6556368729 au
One-electron b energy: -0.6556368729 au
Kinetic energy: 0.9994629247 au
Kinetic a energy: 0.4997314624 au
Kinetic b energy: 0.4997314624 au
Potential energy: -2.3107366705 au
Potential a energy: -1.1553683352 au
Potential b energy: -1.1553683352 au
-------------------------------------------------
Two-electron energy: 0.1557024045 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1557024045 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7805127512 au
Hartree aa energy: 0.3124051733 au
Hartree ab energy: 0.1557024045 au
Hartree bb energy: 0.3124051733 au
Exchange energy: -0.6248103467 au
Exchange a energy: -0.3124051733 au
Exchange b energy: -0.3124051733 au
-------------------------------------------------
Electronic energy: -1.1555713413 au
Nuclear repulsion: 0.1556403561 au
UHF energy: -0.9999309852 au
-------------------------------------------------
UHF HOMO a energy: -13.603910 eV
UHF LUMO a energy: 1.264739 eV
UHF HOMOa-LUMOa gap: 14.868649 eV
-------------------------------------------------
UHF HOMO b energy: -13.603910 eV
UHF LUMO b energy: 1.264739 eV
UHF HOMOb-LUMOb gap : 14.868649 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.234652
<S**2> (exact) : 0.000000
<S**2> : 0.998417
-------------------------------------------------
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 -0.00601613 -0.72275098 0.10901019 0.05694828 -0.08653346
2 0.00029373 -0.01980142 0.00098563 -0.35219930 -0.10316195
3 0.00357964 0.77124848 -0.00838373 2.87623036 0.98955661
4 -0.00048762 -0.86771741 0.14738305 -1.78626652 -0.60754452
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00008859 0.00076305 -0.04152807 -0.02262582 0.49215907
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00004261 -0.00278781 0.14958918 0.08284004 -1.79338483
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00004110 0.00052184 -0.09244847 -0.02908680 0.86451107
14 -0.00003232 -0.00880132 -0.00051450 -0.02424072 -0.00844933
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00003232 -0.00880132 -0.00051450 -0.02424072 -0.00844933
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00006365 -0.00880277 -0.00093796 -0.02361397 -0.01178019
20 -0.00029259 -0.07800312 -0.00286257 -0.31065693 -0.11553000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00029259 -0.07800312 -0.00286257 -0.31065693 -0.11553000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00024152 -0.07801752 -0.00261847 -0.31291167 -0.10161120
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00003630 0.00052720 -0.02683408 -0.01499577 0.32264822
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00003630 0.00052720 -0.02683408 -0.01499577 0.32264822
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00009525 0.00117948 -0.05961153 -0.03379690 0.72250126
36 -1.01071650 0.05480850 -0.05995085 0.05279451 -0.06406203
37 0.00495637 -0.00438479 -0.23678559 0.05215978 -0.00878587
38 0.00768793 0.09678638 2.55491231 -0.41745255 0.22330268
39 0.00264467 -0.04767528 -2.00037013 0.37687964 -0.07956889
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000720 0.01390176 -0.01407551 0.14896501 -0.63337385
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00002396 -0.04839144 0.05060558 -0.53492510 2.28974854
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00002659 0.03430109 -0.02580018 0.31976841 -1.23570231
49 -0.00072138 -0.00118026 -0.02337698 0.00283931 -0.00288558
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00072138 -0.00118026 -0.02337698 0.00283931 -0.00288558
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00072068 -0.00129783 -0.02338847 0.00277552 -0.00493357
55 -0.00095045 -0.01076305 -0.26962960 0.04284793 -0.03282808
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00095045 -0.01076305 -0.26962960 0.04284793 -0.03282808
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00095547 -0.01118693 -0.26939667 0.04106551 -0.02481047
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000417 0.00889529 -0.00924108 0.09663212 -0.41318046
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000417 0.00889529 -0.00924108 0.09663212 -0.41318046
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00001010 0.01980290 -0.02063984 0.21576595 -0.92467543
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.01319766
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.06242656
3 0.00000000 0.00000000 0.00000000 0.00000000 0.53563925
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.46695398
5 -0.08374250 -0.05663906 0.78668965 0.06337845 0.00000000
6 -0.05663906 0.08374250 -0.06337845 0.78668965 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.60440115
8 0.30500132 0.20628697 -2.86534652 -0.23084227 0.00000000
9 0.20628697 -0.30500132 0.23084227 -2.86534652 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.20080177
11 -0.14714153 -0.09951885 1.53527566 0.12368714 0.00000000
12 -0.09951885 0.14714153 -0.12368714 1.53527566 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.28326122
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00248919
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00034079 0.00023049 0.00004492 0.00000362 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00248919
18 0.00023049 -0.00034079 -0.00000362 0.00004492 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00560814
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05532947
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00140861 -0.00095271 -0.00018989 -0.00001530 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.05532947
24 -0.00095271 0.00140861 0.00001530 -0.00018989 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04127461
26 -0.12292117 -0.08313746 1.14746783 0.09244399 0.00000000
27 -0.03718020 0.05497202 -0.04134221 0.51316321 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.39243940
29 -0.05497202 -0.03718020 0.51316321 0.04134221 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.05507155 -0.03724752 0.51315120 0.04134124 0.00000000
32 -0.08313746 0.12292117 -0.09244399 1.14746783 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.39243940
34 -0.03724752 0.05507155 -0.04134124 0.51315120 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.87675709
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01350763
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03439185
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.45141094
39 0.00000000 0.00000000 0.00000000 0.00000000 0.47146943
40 -0.60294274 -0.40779900 -0.06701117 -0.00539865 0.00000000
41 -0.40779900 0.60294274 0.00539865 -0.06701117 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.30298797
43 2.17654792 1.47210339 0.24110546 0.01942429 0.00000000
44 1.47210339 -2.17654792 -0.01942429 0.24110546 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.08726411
46 -1.23311186 -0.83401249 -0.16078478 -0.01295338 0.00000000
47 -0.83401249 1.23311186 0.01295338 -0.16078478 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.78253342
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00201385
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00004052 -0.00002741 0.00045317 0.00003651 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00201385
53 -0.00002741 0.00004052 -0.00003651 0.00045317 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00669755
55 0.00000000 0.00000000 0.00000000 0.00000000 0.04884595
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00017037 0.00011523 -0.00195029 -0.00015712 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.04884595
59 0.00011523 -0.00017037 0.00015712 -0.00195029 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02735196
61 -0.87754105 -0.59352296 -0.09645789 -0.00777098 0.00000000
62 -0.26543153 0.39244829 0.00347529 -0.04313728 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.19449004
64 -0.39244829 -0.26543153 -0.04313728 -0.00347529 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.39246080 -0.26544000 -0.04300539 -0.00346466 0.00000000
67 -0.59352296 0.87754105 0.00777098 -0.09645789 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.19449004
69 -0.26544000 0.39246080 0.00346466 -0.04300539 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.43365509
11 12 13 14 15
1 0.16326149 -3.00337984 -0.07258704 0.00000000 0.00000000
2 0.01728176 -1.29906396 0.00486738 0.00000000 0.00000000
3 -0.24243289 6.76003774 0.21192087 0.00000000 0.00000000
4 -0.12114789 -0.63991525 -0.10403177 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.19351134 -0.30704192
6 0.00000000 0.00000000 0.00000000 -0.30704192 0.19351134
7 -0.08580448 0.02560931 1.27516032 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.72844805 1.15581903
9 0.00000000 0.00000000 0.00000000 1.15581903 -0.72844805
10 0.31336557 -0.09553441 -4.79618210 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.12739365 -0.20213385
12 0.00000000 0.00000000 0.00000000 -0.20213385 0.12739365
13 -0.14783091 -0.01911064 0.80491251 0.00000000 0.00000000
14 0.00564047 -0.06282300 0.00200055 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00127662 0.00202560
17 0.00564047 -0.06282300 0.00200055 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00202560 -0.00127662
19 0.00429577 -0.06448497 -0.01586136 0.00000000 0.00000000
20 0.04256990 -1.01176181 -0.06754898 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00785406 -0.01246193
23 0.04256990 -1.01176181 -0.06754898 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.01246193 0.00785406
25 0.05295678 -1.00302214 0.04099219 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.28659179 -0.45473146
27 0.00000000 0.00000000 0.00000000 -0.20336209 0.12816774
28 -0.05633320 0.01769000 0.84501018 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.12816774 -0.20336209
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.12829378 -0.20356207
32 0.00000000 0.00000000 0.00000000 -0.45473146 0.28659179
33 -0.05633320 0.01769000 0.84501018 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.20356207 0.12829378
35 -0.12646326 0.03981814 1.89150583 0.00000000 0.00000000
36 2.91483525 0.04543044 -0.03751173 0.00000000 0.00000000
37 1.32225879 0.07573166 0.03496471 0.00000000 0.00000000
38 -6.85479261 -0.23060335 0.05018830 0.00000000 0.00000000
39 0.76843647 0.15777593 -0.01644080 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.18614880 -1.88204686
41 0.00000000 0.00000000 0.00000000 -1.88204686 1.18614880
42 0.03281028 -0.07037139 -1.82564931 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 4.50374653 7.14603596
44 0.00000000 0.00000000 0.00000000 7.14603596 -4.50374653
45 -0.12336936 0.25582216 6.92073694 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.85883732 -1.36270598
47 0.00000000 0.00000000 0.00000000 -1.36270598 0.85883732
48 -0.01088719 -0.12487194 -1.28528219 0.00000000 0.00000000
49 0.06061314 -0.00154242 0.00032998 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00022354 -0.00035469
52 0.06061314 -0.00154242 0.00032998 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00035469 0.00022354
54 0.06222376 0.00037045 -0.00996091 0.00000000 0.00000000
55 0.98184700 0.02788173 -0.03511907 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00143924 0.00228362
58 0.98184700 0.02788173 -0.03511907 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00228362 -0.00143924
60 0.97359350 0.01348236 0.02925641 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.75300458 -2.78146953
62 0.00000000 0.00000000 0.00000000 -1.24391099 0.78396748
63 0.02250971 -0.04617035 -1.20801715 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.78396748 -1.24391099
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.78398699 -1.24394195
67 0.00000000 0.00000000 0.00000000 -2.78146953 1.75300458
68 0.02250971 -0.04617035 -1.20801715 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -1.24394195 0.78398699
70 0.05065927 -0.10368994 -2.70237514 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.05906388 0.00000000 0.00000000
2 0.00000000 0.00000000 0.06179824 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.30008704 0.00000000 0.00000000
4 0.00000000 0.00000000 0.16520361 0.00000000 0.00000000
5 -1.11473175 -1.96192049 0.00000000 0.00000000 0.00000000
6 1.96192049 -1.11473175 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.77704641 0.00000000 0.00000000
8 4.21163022 7.41244125 0.00000000 0.00000000 0.00000000
9 -7.41244125 4.21163022 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -6.73607618 0.00000000 0.00000000
11 -0.78001588 -1.37282277 0.00000000 0.00000000 0.00000000
12 1.37282277 -0.78001588 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.32954170 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.01227688 -0.00004420 -0.00000004
15 0.00000000 0.00000000 0.00000000 -0.00000004 0.00005104
16 -0.00025340 -0.00044598 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.01227688 0.00004420 0.00000004
18 0.00044598 -0.00025340 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.02826678 0.00000000 0.00000000
20 0.00000000 0.00000000 0.12494076 0.00030880 0.00000027
21 0.00000000 0.00000000 0.00000000 0.00000031 -0.00035657
22 0.00160710 0.00282848 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.12494076 -0.00030880 -0.00000027
24 -0.00282848 0.00160710 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.14588594 0.00000000 0.00000000
26 -1.64556048 -2.89617553 0.00000000 0.00000000 0.00000000
27 1.29520907 -0.73591702 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.17013555 0.00000029 0.00000000
29 -0.73591702 -1.29520907 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000033
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61 -0.29109567 -0.60824101 0.00000000 0.00000000 0.00000000
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69 0.27229633 -0.13031723 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.88180848 -0.03937913 -0.06973534
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.01071650 -0.05480850 -0.05995085 0.05279451 0.06406203
2 0.00495637 0.00438479 -0.23678559 0.05215978 0.00878587
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50 1.22335033 -0.01165713 0.00000000 -0.00000000 0.00000000
51 -0.00000000 0.00000000 -0.06638968 -1.22159442 0.00000000
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53 -0.00000000 0.00000000 1.22159442 -0.06638968 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22262009
55 -0.00489624 -0.51383304 0.00000000 -0.00000000 0.29478572
56 -0.59332329 0.00565369 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.00000000 0.03219903 0.59247393 0.00000000
58 0.00489624 0.51383304 -0.00000000 0.00000000 0.29478572
59 0.00000000 -0.00000000 -0.59247393 0.03219903 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59590934
61 0.00000000 0.00000000 -0.00000209 -0.00003844 0.00000000
62 0.00000000 0.00000000 0.00001719 -0.00000093 0.00000000
63 -0.00000003 -0.00000338 0.00000000 0.00000000 0.00789703
64 0.00000000 0.00000000 -0.00000093 -0.00001719 0.00000000
65 -0.00000390 0.00000004 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00000063 -0.00001161 0.00000000
67 0.00000000 0.00000000 0.00003844 -0.00000209 0.00000000
68 0.00000003 0.00000338 0.00000000 0.00000000 0.00789703
69 0.00000000 0.00000000 0.00001161 -0.00000063 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.01851007
61 62 63 64 65
1 -14.47816747 3.02622944 0.00000000 0.00000000 1.70711494
2 3.27903349 -0.64095098 0.00000000 0.00000000 -0.34727743
3 9.58169650 -2.03913220 0.00000000 0.00000000 -1.16536170
4 3.82494578 -0.78697606 0.00000000 0.00000000 -0.41562305
5 0.00000000 0.00000000 -0.53502545 1.25341649 0.00000000
6 0.00000000 0.00000000 1.25341649 0.53502545 0.00000000
7 0.18371461 1.06890956 0.00000000 0.00000000 -0.34797928
8 0.00000000 0.00000000 3.53538477 -8.28242762 0.00000000
9 0.00000000 0.00000000 -8.28242762 -3.53538477 0.00000000
10 -1.29660504 -7.14055619 0.00000000 0.00000000 2.34608603
11 0.00000000 0.00000000 -0.26153916 0.61271384 0.00000000
12 0.00000000 0.00000000 0.61271384 0.26153916 0.00000000
13 0.08850706 0.52422016 0.00000000 0.00000000 -0.14950965
14 0.56993209 -0.13600334 0.00000000 0.00000000 -0.07753504
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.56993209 -0.13600334 0.00000000 0.00000000 -0.07753504
18 0.00000000 0.00000000 0.00020914 0.00008927 0.00000000
19 0.57303722 -0.13208819 0.00000000 0.00000000 -0.08947279
20 -0.94821270 0.20746511 0.00000000 0.00000000 0.11344973
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 -0.00016910 -0.00007218 0.00000000
25 -0.95036759 0.20526776 0.00000000 0.00000000 0.12613971
26 0.00000000 0.00000000 -1.98232869 4.64404724 0.00000000
27 0.00000000 0.00000000 2.07688106 0.88652434 0.00000000
28 0.32977001 1.79475899 0.00000000 0.00000000 -0.59338035
29 0.00000000 0.00000000 -0.88652434 2.07688106 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.88651029 2.07684815 0.00000000
32 0.00000000 0.00000000 4.64404724 1.98232869 0.00000000
33 0.32977001 1.79475899 0.00000000 0.00000000 -0.59338035
34 0.00000000 0.00000000 2.07684815 0.88651029 0.00000000
35 0.73684239 4.01235468 0.00000000 0.00000000 -1.32542594
36 -2.75707630 -3.56118200 0.00000000 0.00000000 -14.14060756
37 0.67165960 0.80700964 0.00000000 0.00000000 3.17419336
38 1.77947179 2.38533235 0.00000000 0.00000000 9.34513032
39 0.76284968 0.90268833 0.00000000 0.00000000 3.73909772
40 0.00000000 0.00000000 -0.06181459 0.14481448 0.00000000
41 0.00000000 0.00000000 0.14481448 0.06181459 0.00000000
42 -0.10557705 -0.60350440 0.00000000 0.00000000 0.09732175
43 0.00000000 0.00000000 0.43109914 -1.00994592 0.00000000
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45 0.72780485 4.32213223 0.00000000 0.00000000 -0.67177467
46 0.00000000 0.00000000 -0.02972964 0.06964831 0.00000000
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48 -0.06963759 -0.27821929 0.00000000 0.00000000 0.04983617
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00081223 -0.00190284 0.00000000
52 0.09432113 0.12913565 0.00000000 0.00000000 0.56914855
53 0.00000000 0.00000000 -0.00190284 -0.00081223 0.00000000
54 0.08641241 0.15087764 0.00000000 0.00000000 0.56798202
55 -0.17454289 -0.22723472 0.00000000 0.00000000 -0.92118988
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00064914 0.00152076 0.00000000
58 -0.17454289 -0.22723472 0.00000000 0.00000000 -0.92118988
59 0.00000000 0.00000000 0.00152076 0.00064914 0.00000000
60 -0.16518564 -0.24548902 0.00000000 0.00000000 -0.92083528
61 0.00000000 0.00000000 -0.24435300 0.57245141 0.00000000
62 0.00000000 0.00000000 0.25600805 0.10927798 0.00000000
63 -0.18183322 -1.10338741 0.00000000 0.00000000 0.16973240
64 0.00000000 0.00000000 -0.10927798 0.25600805 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.10915360 0.25571666 0.00000000
67 0.00000000 0.00000000 0.57245141 0.24435300 0.00000000
68 -0.18183322 -1.10338741 0.00000000 0.00000000 0.16973240
69 0.00000000 0.00000000 0.25571666 0.10915360 0.00000000
70 -0.40727423 -2.46390951 0.00000000 0.00000000 0.37921869
66 67 68 69 70
1 0.00000000 0.00000000 -0.34393561 54.81837439 -53.56410061
2 0.00000000 0.00000000 0.04779793 -26.59043132 25.92654465
3 0.00000000 0.00000000 0.32946370 -32.27690935 31.66670213
4 0.00000000 0.00000000 0.01535786 -15.45547113 14.97574498
5 0.05185555 0.18417341 0.00000000 0.00000000 0.00000000
6 0.18417341 -0.05185555 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.86117184 0.01908743 -0.04538612
8 -0.32904436 -1.16865442 0.00000000 0.00000000 0.00000000
9 -1.16865442 0.32904436 0.00000000 0.00000000 0.00000000
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12 0.09177092 -0.02583886 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.44592888 -0.01453131 -0.06322413
14 0.00000000 0.00000000 0.00564345 3.55666101 -3.46649505
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00053502 -0.00190022 0.00000000 0.00000000 0.00000000
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18 -0.00190022 0.00053502 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.03255580 3.55992577 -3.45930919
20 0.00000000 0.00000000 -0.02766259 3.30807925 -3.24919333
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.02766259 3.30807925 -3.24919333
24 0.00154759 -0.00043574 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.05065094 3.29946597 -3.26448812
26 0.18275186 0.64907286 0.00000000 0.00000000 0.00000000
27 0.29027421 -0.08172911 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.28683328 0.01779959 -0.03055049
29 0.08172911 0.29027421 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08181405 0.29057586 0.00000000 0.00000000 0.00000000
32 0.64907286 -0.18275186 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.28683328 0.01779959 -0.03055049
34 0.29057586 -0.08181405 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -2.88180848 0.03937913 -0.06973534
36 0.00000000 0.00000000 1.05773342 52.96712821 55.39886132
37 0.00000000 0.00000000 -0.19935006 -25.69373339 -26.81585802
38 0.00000000 0.00000000 -0.79914676 -31.18179564 -32.74622589
39 0.00000000 0.00000000 -0.21257796 -14.93796600 -15.49323703
40 -0.36558875 -1.29844775 0.00000000 0.00000000 0.00000000
41 -1.29844775 0.36558875 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.26586057 -0.01754438 -0.04600348
43 2.42994146 8.63033127 0.00000000 0.00000000 0.00000000
44 8.63033127 -2.42994146 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.06078449 0.06739360 0.17068086
46 -0.17990142 -0.63894907 0.00000000 0.00000000 0.00000000
47 -0.63894907 0.17990142 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.64188040 0.01666997 -0.06269198
49 0.00000000 0.00000000 -0.04017914 3.43665436 3.58531870
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00007917 -0.00028119 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.04017914 3.43665436 3.58531870
53 -0.00028119 0.00007917 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.06119922 3.44016776 3.57824079
55 0.00000000 0.00000000 0.07677318 3.19544276 3.35955556
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00006372 0.00022633 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.07677318 3.19544276 3.35955556
59 0.00022633 -0.00006372 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.09461048 3.18630597 3.37455487
61 -1.36288209 -4.84049681 0.00000000 0.00000000 0.00000000
62 -2.16473598 0.60949940 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.00044499 -0.01676667 -0.03113245
64 -0.60949940 -2.16473598 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.60951163 -2.16477941 0.00000000 0.00000000 0.00000000
67 -4.84049681 1.36288209 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.00044499 -0.01676667 -0.03113245
69 -2.16477941 0.60951163 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.47645157 -0.03701668 -0.07102506
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993447
2 0.04647831
3 0.24836172
4 0.35256571
5 0.45949927
6 0.47749782
7 0.47749782
8 0.54546261
9 0.54546261
10 0.60775256
11 1.12804891
12 1.22277465
13 1.78580133
14 1.82379234
15 1.82379234
16 1.89625722
17 1.89625722
18 1.97114173
19 2.06812299
20 2.06812299
21 2.06822551
22 2.06822551
23 2.08128764
24 2.11289656
25 2.11289656
26 2.11295091
27 2.11295091
28 2.12610650
29 3.05383555
30 3.13765857
31 4.39313906
32 4.42841425
33 4.42841425
34 4.48171021
35 4.48171021
36 4.57687121
37 6.05497402
38 6.05497402
39 6.05497517
40 6.05497517
41 6.05497627
42 6.05497627
43 6.05515594
44 6.08667054
45 6.08667054
46 6.08667074
47 6.08667074
48 6.08667098
49 6.08667098
50 6.08684523
51 8.12080122
52 8.12080122
53 8.12081125
54 8.12081125
55 8.12338900
56 8.16493450
57 8.16493450
58 8.16494307
59 8.16494307
60 8.16770010
61 9.63778669
62 9.68843442
63 9.69950428
64 9.69950428
65 9.70562397
66 9.74398509
67 9.74398509
68 9.78469055
69 22.26368680
70 22.61630682
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993447
2 0.04647831
3 0.24836172
4 0.35256571
5 0.45949927
6 0.47749782
7 0.47749782
8 0.54546261
9 0.54546261
10 0.60775256
11 1.12804891
12 1.22277465
13 1.78580133
14 1.82379234
15 1.82379234
16 1.89625722
17 1.89625722
18 1.97114173
19 2.06812299
20 2.06812299
21 2.06822551
22 2.06822551
23 2.08128764
24 2.11289656
25 2.11289656
26 2.11295091
27 2.11295091
28 2.12610650
29 3.05383555
30 3.13765857
31 4.39313906
32 4.42841425
33 4.42841425
34 4.48171021
35 4.48171021
36 4.57687121
37 6.05497402
38 6.05497402
39 6.05497517
40 6.05497517
41 6.05497627
42 6.05497627
43 6.05515594
44 6.08667054
45 6.08667054
46 6.08667074
47 6.08667074
48 6.08667098
49 6.08667098
50 6.08684523
51 8.12080122
52 8.12080122
53 8.12081125
54 8.12081125
55 8.12338900
56 8.16493450
57 8.16493450
58 8.16494307
59 8.16494307
60 8.16770010
61 9.63778669
62 9.68843442
63 9.69950428
64 9.69950428
65 9.70562397
66 9.74398509
67 9.74398509
68 9.78469055
69 22.26368680
70 22.61630682
Total CPU time for UHF = 1.563 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.435 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 | 0.548266 | 14.919068 |
| 2 | 0.548540 | 14.926545 |
| 3 | 0.792588 | 21.567425 |
| 4 | 0.792707 | 21.570653 |
| 5 | 0.856665 | 23.311037 |
| 6 | 0.857503 | 23.333847 |
| 7 | 0.989696 | 26.930996 |
| 8 | 0.999680 | 27.202689 |
| 9 | 1.032327 | 28.091035 |
| 10 | 1.032327 | 28.091035 |
| 11 | 1.038340 | 28.254676 |
| 12 | 1.038340 | 28.254676 |
| 13 | 1.051019 | 28.599680 |
| 14 | 1.051019 | 28.599680 |
| 15 | 1.051243 | 28.605782 |
| 16 | 1.051243 | 28.605782 |
| 17 | 1.133303 | 30.838732 |
| 18 | 1.134321 | 30.866444 |
| 19 | 1.703874 | 46.364760 |
| 20 | 1.704386 | 46.378702 |
-------------------------------------------------------------
*** 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| -13.603910 -13.603910| 0.020298 0.020298| 0.963992 0.963992| -13.584343 -13.584343|
| 2| 1.264739 1.264739| -0.752533 -0.752533| 0.982327 0.982327| 0.525506 0.525506|
| 3| 6.758267 6.758267| -0.185769 -0.185769| 0.993270 0.993270| 6.573748 6.573748|
| 4| 9.593802 9.593802| -0.946349 -0.946349| 0.970221 0.970221| 8.675634 8.675634|
| 5| 12.503612 12.503612| -0.374689 -0.374689| 0.986613 0.986613| 12.133939 12.133939|
| 6| 12.993378 12.993378| -0.292341 -0.292341| 0.990359 0.990359| 12.703856 12.703856|
| 7| 12.993378 12.993378| -0.292341 -0.292341| 0.990359 0.990359| 12.703856 12.703856|
| 8| 14.842794 14.842794| -0.571711 -0.571711| 0.978448 0.978448| 14.283404 14.283404|
| 9| 14.842794 14.842794| -0.571711 -0.571711| 0.978448 0.978448| 14.283404 14.283404|
| 10| 16.537789 16.537789| -0.535112 -0.535112| 0.867651 0.867651| 16.073499 16.073499|
| 11| 30.695774 30.695774| -0.482024 -0.482024| 0.799785 0.799785| 30.310259 30.310259|
| 12| 33.273393 33.273393| -0.504130 -0.504130| 0.527481 0.527481| 33.007474 33.007474|
| 13| 48.594129 48.594129| -0.696582 -0.696582| 0.886634 0.886634| 47.976516 47.976516|
| 14| 49.627917 49.627917| -0.846341 -0.846341| 0.947019 0.947019| 48.826416 48.826416|
| 15| 49.627917 49.627917| -0.846341 -0.846341| 0.947019 0.947019| 48.826416 48.826416|
| 16| 51.599787 51.599787| -1.045712 -1.045712| 0.931990 0.931990| 50.625194 50.625194|
| 17| 51.599787 51.599787| -1.045712 -1.045712| 0.931990 0.931990| 50.625194 50.625194|
| 18| 53.637499 53.637499| -1.110934 -1.110934| 0.828468 0.828468| 52.717126 52.717126|
| 19| 56.276493 56.276493| -0.564171 -0.564171| 0.955236 0.955236| 55.737577 55.737577|
| 20| 56.276493 56.276493| -0.564171 -0.564171| 0.955236 0.955236| 55.737577 55.737577|
| 21| 56.279283 56.279283| -0.544441 -0.544441| 0.951524 0.951524| 55.761233 55.761233|
| 22| 56.279283 56.279283| -0.544441 -0.544441| 0.951524 0.951524| 55.761233 55.761233|
| 23| 56.634722 56.634722| -0.623476 -0.623476| 0.902435 0.902435| 56.072075 56.072075|
| 24| 57.494844 57.494844| -0.664086 -0.664086| 0.950489 0.950489| 56.863638 56.863638|
| 25| 57.494844 57.494844| -0.664086 -0.664086| 0.950489 0.950489| 56.863638 56.863638|
| 26| 57.496323 57.496323| -0.646516 -0.646516| 0.946560 0.946560| 56.884356 56.884356|
| 27| 57.496323 57.496323| -0.646516 -0.646516| 0.946560 0.946560| 56.884356 56.884356|
| 28| 57.854305 57.854305| -0.710536 -0.710536| 0.734935 0.734935| 57.332107 57.332107|
| 29| 83.099098 83.099098| 0.277828 0.277828| 0.647686 0.647686| 83.279043 83.279043|
| 30| 85.380039 85.380039| 0.623395 0.623395| 0.491793 0.491793| 85.686620 85.686620|
| 31| 119.543403 119.543403| -0.549278 -0.549278| 0.869160 0.869160| 119.065992 119.065992|
| 32| 120.503290 120.503290| -0.739775 -0.739775| 0.712168 0.712168| 119.976446 119.976446|
| 33| 120.503290 120.503290| -0.739775 -0.739775| 0.712168 0.712168| 119.976446 119.976446|
| 34| 121.953547 121.953547| -0.772564 -0.772564| 0.859175 0.859175| 121.289780 121.289780|
| 35| 121.953547 121.953547| -0.772564 -0.772564| 0.859175 0.859175| 121.289780 121.289780|
| 36| 124.543009 124.543009| -0.848117 -0.848117| 0.899567 0.899567| 123.780071 123.780071|
| 37| 164.764235 164.764235| -0.771729 -0.771729| 0.959437 0.959437| 164.023810 164.023810|
| 38| 164.764235 164.764235| -0.771729 -0.771729| 0.959437 0.959437| 164.023810 164.023810|
| 39| 164.764267 164.764267| -0.770826 -0.770826| 0.959408 0.959408| 164.024730 164.024730|
| 40| 164.764267 164.764267| -0.770826 -0.770826| 0.959408 0.959408| 164.024730 164.024730|
| 41| 164.764297 164.764297| -0.769752 -0.769752| 0.959347 0.959347| 164.025837 164.025837|
| 42| 164.764297 164.764297| -0.769752 -0.769752| 0.959347 0.959347| 164.025837 164.025837|
| 43| 164.769186 164.769186| -0.769400 -0.769400| 0.959139 0.959139| 164.031225 164.031225|
| 44| 165.626742 165.626742| -0.808298 -0.808298| 0.956743 0.956743| 164.853408 164.853408|
| 45| 165.626742 165.626742| -0.808298 -0.808298| 0.956743 0.956743| 164.853408 164.853408|
| 46| 165.626747 165.626747| -0.810099 -0.810099| 0.957324 0.957324| 164.851220 164.851220|
| 47| 165.626747 165.626747| -0.810099 -0.810099| 0.957324 0.957324| 164.851220 164.851220|
| 48| 165.626754 165.626754| -0.809189 -0.809189| 0.957291 0.957291| 164.852124 164.852124|
| 49| 165.626754 165.626754| -0.809189 -0.809189| 0.957291 0.957291| 164.852124 164.852124|
| 50| 165.631495 165.631495| -0.808307 -0.808307| 0.955050 0.955050| 164.859521 164.859521|
| 51| 220.978257 220.978257| -2.240993 -2.240993| 0.866135 0.866135| 219.037254 219.037254|
| 52| 220.978257 220.978257| -2.240993 -2.240993| 0.866135 0.866135| 219.037254 219.037254|
| 53| 220.978530 220.978530| -2.228556 -2.228556| 0.864694 0.864694| 219.051510 219.051510|
| 54| 220.978530 220.978530| -2.228556 -2.228556| 0.864694 0.864694| 219.051510 219.051510|
| 55| 221.048674 221.048674| -2.232702 -2.232702| 0.862833 0.862833| 219.122225 219.122225|
| 56| 222.179185 222.179185| -2.335830 -2.335830| 0.859373 0.859373| 220.171836 220.171836|
| 57| 222.179185 222.179185| -2.335830 -2.335830| 0.859373 0.859373| 220.171836 220.171836|
| 58| 222.179418 222.179418| -2.323633 -2.323633| 0.858060 0.858060| 220.185602 220.185602|
| 59| 222.179418 222.179418| -2.323633 -2.323633| 0.858060 0.858060| 220.185602 220.185602|
| 60| 222.254440 222.254440| -2.329705 -2.329705| 0.852545 0.852545| 220.268261 220.268261|
| 61| 262.257534 262.257534| -2.787534 -2.787534| 0.864362 0.864362| 259.848095 259.848095|
| 62| 263.635729 263.635729| -1.769474 -1.769474| 0.899314 0.899314| 262.044416 262.044416|
| 63| 263.936955 263.936955| -1.712424 -1.712424| 0.928512 0.928512| 262.346949 262.346949|
| 64| 263.936955 263.936955| -1.712424 -1.712424| 0.928512 0.928512| 262.346949 262.346949|
| 65| 264.103480 264.103480| -2.794707 -2.794707| 0.837528 0.837528| 261.762835 261.762835|
| 66| 265.147340 265.147340| -1.783530 -1.783530| 0.925154 0.925154| 263.497301 263.497301|
| 67| 265.147340 265.147340| -1.783530 -1.783530| 0.925154 0.925154| 263.497301 263.497301|
| 68| 266.254992 266.254992| -1.853205 -1.853205| 0.912919 0.912919| 264.563166 264.563166|
| 69| 605.825776 605.825776| -0.854929 -0.854929| 0.972109 0.972109| 604.994691 604.994691|
| 70| 615.421055 615.421055| -1.314807 -1.314807| 0.927269 0.927269| 614.201874 614.201874|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.584343 eV
UG0W0 LUMO energy: 0.525506 eV
UG0W0 HOMO-LUMO gap : 14.109849 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028273 au
RPA@UG0W0 correlation energy: -0.028342 au
GM@UG0W0 total energy : -1.054126 au
GM@UG0W0 correlation energy: -0.054195 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.358103 | 9.744473 |
| 2 | 0.358327 | 9.750581 |
| 3 | 0.483248 | 13.149844 |
| 4 | 0.484460 | 13.182824 |
| 5 | 0.578011 | 15.728486 |
| 6 | 0.589184 | 16.032520 |
| 7 | 0.605083 | 16.465153 |
| 8 | 0.605083 | 16.465153 |
| 9 | 0.611910 | 16.650931 |
| 10 | 0.611910 | 16.650931 |
| 11 | 0.705052 | 19.185454 |
| 12 | 0.706890 | 19.235460 |
| 13 | 0.871861 | 23.724559 |
| 14 | 0.871861 | 23.724559 |
| 15 | 0.871956 | 23.727140 |
| 16 | 0.871956 | 23.727140 |
| 17 | 0.891982 | 24.272058 |
| 18 | 0.893355 | 24.309440 |
| 19 | 1.245867 | 33.901767 |
| 20 | 1.245905 | 33.902802 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.447839 0.200560 0.047911
3 -0.000000 -0.000000 0.235569 0.055493 0.017878
4 -0.000000 0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 1.185307 1.404952 0.541385
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 -0.000000 0.000000 0.000000
9 0.540473 1.221405 0.000000 1.783942 0.727742
10 1.221405 -0.540473 -0.000000 1.783942 0.727742
11 0.000000 -0.000000 0.405621 0.164528 0.077334
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 -0.000603 0.015119 0.000000 0.000229 0.000133
14 -0.015119 -0.000603 0.000000 0.000229 0.000133
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 0.133776 0.017896 0.010658
19 -0.000000 -0.000000 0.005704 0.000033 0.000027
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.744473 eV f = 0.0000 <S**2> = 0.2528
-------------------------------------------------------------
1A -> 2A = 0.698065
1B -> 2B = -0.698065
-------------------------------------------------------------
Excitation n. 2: 9.750581 eV f = 0.0479 <S**2> = 0.2675
-------------------------------------------------------------
1A -> 2A = 0.698572
1B -> 2B = 0.698572
-------------------------------------------------------------
Excitation n. 3: 13.149844 eV f = 0.0179 <S**2> = 0.9666
-------------------------------------------------------------
1A -> 3A = 0.696949
1B -> 3B = -0.696949
-------------------------------------------------------------
Excitation n. 4: 13.182824 eV f = 0.0000 <S**2> = 0.9676
-------------------------------------------------------------
1A -> 3A = 0.696231
1B -> 3B = 0.696231
-------------------------------------------------------------
Excitation n. 5: 15.728486 eV f = 0.5414 <S**2> = 0.9054
-------------------------------------------------------------
1A -> 4A = -0.473695
1A -> 5A = 0.476689
1A -> 10A = 0.197180
1B -> 4B = 0.473695
1B -> 5B = 0.476689
1B -> 10B = -0.197180
-------------------------------------------------------------
Excitation n. 6: 16.032520 eV f = 0.0000 <S**2> = 0.8886
-------------------------------------------------------------
1A -> 4A = 0.492892
1A -> 5A = -0.461077
1A -> 10A = -0.195355
1B -> 4B = 0.492892
1B -> 5B = 0.461077
1B -> 10B = -0.195355
-------------------------------------------------------------
Excitation n. 7: 16.465153 eV f = 0.0000 <S**2> = 1.0022
-------------------------------------------------------------
1A -> 6A = 0.389482
1A -> 7A = -0.586537
1B -> 6B = 0.554449
1B -> 7B = 0.433945
-------------------------------------------------------------
Excitation n. 8: 16.465153 eV f = 0.0000 <S**2> = 1.0022
-------------------------------------------------------------
1A -> 6A = 0.586537
1A -> 7A = 0.389482
1B -> 6B = 0.433945
1B -> 7B = -0.554449
-------------------------------------------------------------
Excitation n. 9: 16.650931 eV f = 0.7277 <S**2> = 0.9986
-------------------------------------------------------------
1A -> 6A = 0.596214
1A -> 7A = -0.373399
1B -> 6B = -0.683496
1B -> 7B = -0.166526
-------------------------------------------------------------
Excitation n. 10: 16.650931 eV f = 0.7277 <S**2> = 0.9986
-------------------------------------------------------------
1A -> 6A = 0.373399
1A -> 7A = 0.596214
1B -> 6B = -0.166526
1B -> 7B = 0.683496
-------------------------------------------------------------
Excitation n. 11: 19.185454 eV f = 0.0773 <S**2> = 0.8964
-------------------------------------------------------------
1A -> 4A = 0.521188
1A -> 5A = 0.459498
1A -> 10A = 0.124150
1B -> 4B = -0.521188
1B -> 5B = 0.459498
1B -> 10B = -0.124150
-------------------------------------------------------------
Excitation n. 12: 19.235460 eV f = 0.0000 <S**2> = 0.8941
-------------------------------------------------------------
1A -> 4A = -0.503394
1A -> 5A = -0.476475
1A -> 10A = -0.133744
1B -> 4B = -0.503394
1B -> 5B = 0.476475
1B -> 10B = -0.133744
-------------------------------------------------------------
Excitation n. 13: 23.724559 eV f = 0.0001 <S**2> = 1.0014
-------------------------------------------------------------
1A -> 9A = -0.698856
1B -> 8B = 0.695877
1B -> 9B = -0.106222
-------------------------------------------------------------
Excitation n. 14: 23.724559 eV f = 0.0001 <S**2> = 1.0014
-------------------------------------------------------------
1A -> 8A = 0.698856
1B -> 8B = 0.106222
1B -> 9B = 0.695877
-------------------------------------------------------------
Excitation n. 15: 23.727140 eV f = 0.0000 <S**2> = 0.9979
-------------------------------------------------------------
1A -> 8A = 0.167393
1A -> 9A = -0.684359
1B -> 8B = -0.704177
-------------------------------------------------------------
Excitation n. 16: 23.727140 eV f = 0.0000 <S**2> = 0.9979
-------------------------------------------------------------
1A -> 8A = 0.684359
1A -> 9A = 0.167393
1B -> 9B = -0.704177
-------------------------------------------------------------
Excitation n. 17: 24.272058 eV f = 0.0000 <S**2> = 1.0126
-------------------------------------------------------------
1A -> 5A = 0.230563
1A -> 10A = -0.664972
1B -> 5B = -0.230563
1B -> 10B = -0.664972
-------------------------------------------------------------
Excitation n. 18: 24.309440 eV f = 0.0107 <S**2> = 0.9772
-------------------------------------------------------------
1A -> 5A = -0.226501
1A -> 10A = 0.666347
1B -> 5B = -0.226501
1B -> 10B = -0.666347
-------------------------------------------------------------
Excitation n. 19: 33.901767 eV f = 0.0000 <S**2> = 1.0011
-------------------------------------------------------------
1A -> 11A = -0.704816
1B -> 11B = 0.704816
-------------------------------------------------------------
Excitation n. 20: 33.902802 eV f = 0.0000 <S**2> = 0.9993
-------------------------------------------------------------
1A -> 11A = 0.704740
1B -> 11B = 0.704740
Thomas-Reiche-Kuhn sum rule = 2.150943
-------------------------------------------------------------------------------
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 = -0.9999309852
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.531 seconds
Total CPU time for QuAcK = 18.441 seconds
Reference in New Issue Copy Permalink