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sfBSE/output/H2/SF-BSE/h2_sf_bse_55.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000096 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.306632 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 6.0471236015
------------------
Nuclear repulsion energy = 0.1653678783
------------------
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 = 0.952 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9916498525 | -0.6235218730 | 1.000000 |
| 2 | -0.9986371666 | -0.6257119899 | 0.015431 |
| 3 | -0.9994336384 | -0.6260044467 | 0.006295 |
| 4 | -0.9995425665 | -0.6260899491 | 0.002526 |
| 5 | -0.9995585332 | -0.6261231639 | 0.001005 |
| 6 | -0.9995609336 | -0.6261365769 | 0.000398 |
| 7 | -0.9995612983 | -0.6261419704 | 0.000158 |
| 8 | -0.9995613541 | -0.6261441243 | 0.000062 |
| 9 | -0.9995613627 | -0.6261449804 | 0.000025 |
| 10 | -0.9995613640 | -0.6261453197 | 0.000010 |
| 11 | -0.9995613642 | -0.6261454539 | 0.000004 |
| 12 | -0.9995613642 | -0.6261455070 | 0.000002 |
| 13 | -0.9995613642 | -0.6261455279 | 0.000001 |
| 14 | -0.9995613642 | -0.6261455362 | 0.000000 |
| 15 | -0.9995613642 | -0.6261455394 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3297707768 au
One-electron a energy: -1.3297707768 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0027222598 au
Kinetic a energy: 1.0027222598 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3324930366 au
Potential a energy: -2.3324930366 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1648415342 au
Two-electron aa energy: 0.1648415342 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7909870736 au
Hartree aa energy: 0.7909870736 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6261455394 au
Exchange a energy: -0.6261455394 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1649292426 au
Nuclear repulsion: 0.1653678783 au
UHF energy: -0.9995613642 au
-------------------------------------------------
UHF HOMO a energy: -13.353758 eV
UHF LUMO a energy: 6.328672 eV
UHF HOMOa-LUMOa gap: 19.682430 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.793369 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 -0.000000 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.70380607 0.72676775 -0.00292700 -0.08009086 -0.12669740
2 0.00362748 -0.00327202 -0.14832168 -0.18929322 -0.05080432
3 0.00580026 -0.00466415 1.69391223 1.94155448 0.55536914
4 0.00593495 0.00232125 -1.25405964 -1.60753420 -0.28670383
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00047181 -0.00031986 -0.01900899 0.04000934 0.55253927
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00127489 0.00068923 0.06513367 -0.13985411 -1.99951019
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00139532 -0.00139602 -0.05847544 0.10250395 1.05837473
14 -0.00051035 0.00050071 -0.01596306 -0.01733405 -0.00472570
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00051035 0.00050071 -0.01596306 -0.01733405 -0.00472570
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00047597 0.00052477 -0.01696780 -0.01592148 -0.00939664
20 -0.00048910 0.00079356 -0.18244007 -0.19993198 -0.07582481
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00048910 0.00079356 -0.18244007 -0.19993198 -0.07582481
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00077521 0.00053474 -0.17960057 -0.20406059 -0.05560813
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00025843 -0.00015356 -0.01209009 0.02584848 0.36021938
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 -0.00025843 -0.00015356 -0.01209009 0.02584848 0.36021938
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00063626 -0.00039627 -0.02647234 0.05698529 0.80728112
36 -0.70380511 -0.72676888 -0.00292713 0.08009087 -0.12669737
37 0.00362745 0.00327202 -0.14832159 0.18929328 -0.05080447
38 0.00580026 0.00466407 1.69391126 -1.94155515 0.55537040
39 0.00593509 -0.00232102 -1.25405885 1.60753472 -0.28670477
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00047176 -0.00031994 0.01900903 0.04000909 -0.55253911
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00127475 0.00068951 -0.06513382 -0.13985322 1.99950959
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00139517 -0.00139623 0.05847553 0.10250348 -1.05837432
49 -0.00051035 -0.00050071 -0.01596305 0.01733406 -0.00472570
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00051035 -0.00050071 -0.01596305 0.01733406 -0.00472570
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00047597 -0.00052477 -0.01696779 0.01592148 -0.00939665
55 -0.00048911 -0.00079356 -0.18243997 0.19993205 -0.07582495
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00048911 -0.00079356 -0.18243997 0.19993205 -0.07582495
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00077522 -0.00053474 -0.17960047 0.20406067 -0.05560826
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00025840 -0.00015361 0.01209011 0.02584832 -0.36021927
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 0.00025840 -0.00015361 0.01209011 0.02584832 -0.36021927
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00063620 -0.00039638 0.02647239 0.05698493 -0.80728088
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.02116544
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.05702985
3 0.00000000 0.00000000 0.00000000 0.00000000 0.56713326
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.53166103
5 -0.39843541 -0.34916411 0.12073085 0.48898195 0.00000000
6 0.34916411 -0.39843541 -0.48898195 0.12073085 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.43976319
8 1.43886649 1.26093345 -0.43561764 -1.76433082 0.00000000
9 -1.26093345 1.43886649 1.76433082 -0.43561764 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.58083647
11 -0.79955255 -0.70067832 0.25272965 1.02360111 0.00000000
12 0.70067832 -0.79955255 -1.02360111 0.25272965 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.05526824
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00215170
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00045651 0.00040006 0.00014099 0.00057103 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00215170
18 -0.00040006 0.00045651 -0.00057103 0.00014099 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00814690
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06554669
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00197034 -0.00172668 -0.00060634 -0.00245578 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06554669
24 0.00172668 -0.00197034 0.00245578 -0.00060634 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03745779
26 -0.58053205 -0.50874232 0.17546782 0.71067662 0.00000000
27 0.22751648 -0.25962182 -0.31782425 0.07847159 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28399623
29 -0.25962182 -0.22751648 0.07847159 0.31782425 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.25977607 -0.22765166 0.07842372 0.31763034 0.00000000
32 0.50874232 -0.58053205 -0.71067662 0.17546782 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28399623
34 0.22765166 -0.25977607 -0.31763034 0.07842372 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63325954
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02116540
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05702977
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.56713270
39 0.00000000 0.00000000 0.00000000 0.00000000 0.53166084
40 -0.39843405 -0.34916292 -0.12073132 -0.48898384 0.00000000
41 0.34916292 -0.39843405 0.48898384 -0.12073132 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.43976348
43 1.43886160 1.26092917 0.43561933 1.76433766 0.00000000
44 -1.26092917 1.43886160 -1.76433766 0.43561933 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.58083753
46 -0.79954969 -0.70067581 -0.25273058 -1.02360488 0.00000000
47 0.70067581 -0.79954969 1.02360488 -0.25273058 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.05526874
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00215170
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00045651 -0.00040006 0.00014099 0.00057103 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00215170
53 0.00040006 -0.00045651 -0.00057103 0.00014099 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00814689
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06554661
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00197035 0.00172669 -0.00060633 -0.00245576 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06554661
59 -0.00172669 0.00197035 0.00245576 -0.00060633 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03745774
61 -0.58053007 -0.50874059 -0.17546850 -0.71067939 0.00000000
62 0.22751571 -0.25962094 0.31782548 -0.07847190 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28399642
64 -0.25962094 -0.22751571 -0.07847190 -0.31782548 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.25977519 -0.22765088 -0.07842402 -0.31763158 0.00000000
67 0.50874059 -0.58053007 0.71067939 -0.17546850 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28399642
69 0.22765088 -0.25977519 0.31763158 -0.07842402 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63325997
11 12 13 14 15
1 2.11715847 -2.00986320 0.01023894 0.00000000 0.00000000
2 0.91111246 -0.96166026 0.06747228 0.00000000 0.00000000
3 -4.88905382 4.82486434 -0.05029831 0.00000000 0.00000000
4 0.44758491 -0.65790436 -0.03280410 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.56350885 -0.29138473
6 0.00000000 0.00000000 0.00000000 -0.29138473 -1.56350885
7 -0.09606801 -0.05423641 1.51880353 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.93200832 1.10552406
9 0.00000000 0.00000000 0.00000000 1.10552406 5.93200832
10 0.35747103 0.19824525 -5.75682268 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.11751641 -0.20826695
12 0.00000000 0.00000000 0.00000000 -0.20826695 -1.11751641
13 -0.07953979 -0.11684681 1.02509878 0.00000000 0.00000000
14 0.04481007 -0.04061257 0.00567377 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00383203 0.00071416
17 0.04481007 -0.04061257 0.00567377 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00071416 0.00383203
19 0.04888604 -0.03998356 -0.01897352 0.00000000 0.00000000
20 0.71294544 -0.68008954 -0.05390133 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.02437976 -0.00454356
23 0.71294544 -0.68008954 -0.05390133 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00454356 -0.02437976
25 0.69529858 -0.67971072 0.10052525 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.31211967 -0.43090026
27 0.00000000 0.00000000 0.00000000 -0.19270445 -1.03401135
28 -0.06362941 -0.03473963 1.00501641 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.03401135 -0.19270445
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.03441677 -0.19278001
32 0.00000000 0.00000000 0.00000000 -0.43090026 -2.31211967
33 -0.06362941 -0.03473963 1.00501641 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.19278001 -1.03441677
35 -0.14425826 -0.07895367 2.25051124 0.00000000 0.00000000
36 2.11715433 2.00986752 0.01023888 0.00000000 0.00000000
37 0.91111049 0.96166212 0.06747226 0.00000000 0.00000000
38 -4.88904399 -4.82487440 -0.05029806 0.00000000 0.00000000
39 0.44758357 0.65790527 -0.03280423 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.56350491 -0.29138400
41 0.00000000 0.00000000 0.00000000 -0.29138400 -1.56350491
42 0.09606809 -0.05423625 -1.51880287 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -5.93199332 1.10552127
44 0.00000000 0.00000000 0.00000000 1.10552127 5.93199332
45 -0.35747133 0.19824463 5.75682016 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.11751349 -0.20826641
47 0.00000000 0.00000000 0.00000000 -0.20826641 -1.11751349
48 0.07953997 -0.11684669 -1.02509820 0.00000000 0.00000000
49 0.04480998 0.04061266 0.00567377 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00383204 -0.00071416
52 0.04480998 0.04061266 0.00567377 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00071416 -0.00383204
54 0.04888596 0.03998367 -0.01897353 0.00000000 0.00000000
55 0.71294406 0.68009101 -0.05390137 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.02437977 0.00454356
58 0.71294406 0.68009101 -0.05390137 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00454356 0.02437977
60 0.69529720 0.67971217 0.10052519 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.31211385 -0.43089918
62 0.00000000 0.00000000 0.00000000 -0.19270397 -1.03400875
63 0.06362946 -0.03473952 -1.00501598 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.03400875 -0.19270397
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.03441417 -0.19277953
67 0.00000000 0.00000000 0.00000000 -0.43089918 -2.31211385
68 0.06362946 -0.03473952 -1.00501598 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.19277953 -1.03441417
70 0.14425837 -0.07895343 -2.25051028 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.01210112 0.00000000 0.00000000
2 0.00000000 0.00000000 0.04874063 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.22454626 0.00000000 0.00000000
4 0.00000000 0.00000000 0.18390692 0.00000000 0.00000000
5 -1.51770971 -0.48787506 0.00000000 0.04926487 -0.00361919
6 0.48787506 -1.51770971 0.00000000 0.00361919 0.04926487
7 0.00000000 0.00000000 1.46065913 0.00000000 0.00000000
8 5.76817695 1.85420810 0.00000000 -0.19080885 0.01401756
9 -1.85420810 5.76817695 0.00000000 -0.01401756 -0.19080885
10 0.00000000 0.00000000 -5.56594574 0.00000000 0.00000000
11 -1.11585342 -0.35869642 0.00000000 0.04252191 -0.00312383
12 0.35869642 -1.11585342 0.00000000 0.00312383 0.04252191
13 0.00000000 0.00000000 1.16975130 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.02622248 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00440561 -0.00141621 0.00000000 0.10364714 -0.00761432
17 0.00000000 0.00000000 -0.02622248 0.00000000 0.00000000
18 0.00141621 -0.00440561 0.00000000 0.00761432 0.10364714
19 0.00000000 0.00000000 0.05216958 0.00000000 0.00000000
20 0.00000000 0.00000000 0.20479061 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.02868596 0.00922124 0.00000000 -0.76036058 0.05585905
23 0.00000000 0.00000000 0.20479061 0.00000000 0.00000000
24 -0.00922124 0.02868596 0.00000000 -0.05585905 -0.76036058
25 0.00000000 0.00000000 -0.33404755 0.00000000 0.00000000
26 -2.24128392 -0.72047145 0.00000000 0.07168571 -0.00526631
27 0.32220463 -1.00233264 0.00000000 0.00235517 0.03205883
28 0.00000000 0.00000000 0.96310862 0.00000000 0.00000000
29 -1.00233264 -0.32220463 0.00000000 0.03205883 -0.00235517
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.00191418 -0.32207011 0.00000000 0.03201355 -0.00235184
32 0.72047145 -2.24128392 0.00000000 0.00526631 0.07168571
33 0.00000000 0.00000000 0.96310862 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.05955271 53.75075652 -54.64296798
37 0.00000000 0.00000000 0.03521814 -26.09680603 26.42746389
38 0.00000000 0.00000000 -0.04585100 -31.60464438 32.34134157
39 0.00000000 0.00000000 0.09497098 -15.16702949 15.26663390
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43 -6.20430115 -1.89583641 0.00000000 0.00000000 0.00000000
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51 0.00311974 0.00095329 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01699120 3.49472646 -3.52938076
53 -0.00095329 0.00311974 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.02716077 3.48914069 -3.53089853
55 0.00000000 0.00000000 -0.00876937 3.22771526 -3.32940367
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00255038 -0.00077932 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.00876937 3.22771526 -3.32940367
59 0.00077932 -0.00255038 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.02891926 3.23191455 -3.33229472
61 3.47108098 1.06065156 0.00000000 0.00000000 0.00000000
62 -0.47433780 1.55231460 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.72316117 -0.04338627 0.00429741
64 1.55231460 0.47433780 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.55289296 0.47451453 0.00000000 0.00000000 0.00000000
67 -1.06065156 3.47108098 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.72316117 -0.04338627 0.00429741
69 -0.47451453 1.55289296 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.86154216 -0.10098567 0.00657939
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49430097 0.54054209 -0.04761054 0.01023215 -0.14056996
2 -0.01057374 0.01692806 0.24329332 -0.27419464 -0.05649338
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4 -0.55569295 0.68880755 1.16069538 -1.49689683 -0.25569416
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13 -0.00023817 -0.01302676 0.03098826 0.09160502 1.09316294
14 -0.00606153 0.00635128 0.01775272 -0.01840659 -0.00469872
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00606153 0.00635128 0.01775272 -0.01840659 -0.00469872
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00653168 0.00590830 0.01912840 -0.01684890 -0.00955847
20 -0.05418222 0.05599736 0.22845583 -0.23474099 -0.07835928
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23 -0.05418222 0.05599736 0.22845583 -0.23474099 -0.07835928
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25 -0.05269217 0.05728570 0.22369186 -0.23994762 -0.05752094
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00181317 -0.00367759 0.00338469 0.02571761 0.38993209
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00181317 -0.00367759 0.00338469 0.02571761 0.38993209
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55 -0.05418211 -0.05599752 0.22844878 0.23474789 -0.07835934
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70 -0.00425116 -0.00800791 -0.00682084 0.05659000 -0.87374698
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43 -0.74799088 1.95880361 1.83494848 -0.79729939 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 1.76634479
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53 -0.00059187 -0.00022601 -0.00024293 -0.00055910 0.00000000
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69 -0.35139432 -0.13418382 0.14256033 0.32809615 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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69 0.00000000 0.00000000 -0.00103856 -0.00268775 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.07219208
61 62 63 64 65
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2 2.33785271 2.27575040 0.76089928 0.00000000 0.00000000
3 6.61554987 6.90760106 2.29817390 -0.00000000 0.00000000
4 2.69758082 2.69720138 0.92749360 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.13377288 -0.93346475
7 0.26939791 -0.01461403 -0.85458215 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.26336452 0.89758967
9 0.00000000 0.00000000 -0.00000000 -0.89758967 6.26336452
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12 0.00000000 0.00000000 0.00000000 0.06549116 -0.45699616
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33 0.49812395 -0.01665406 -1.47770421 0.00000000 0.00000000
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35 1.10963601 -0.03560427 -3.30019225 0.00000000 0.00000000
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37 2.33783946 -2.27575273 0.76093315 0.00000000 0.00000000
38 6.61550965 -6.90760543 2.29827636 0.00000000 0.00000000
39 2.69756508 -2.69720332 0.92753395 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00308515 0.00044213
52 0.37773633 -0.43149534 0.14960816 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00044213 0.00308515
54 0.39235954 -0.43206566 0.12770576 0.00000000 0.00000000
55 -0.64013195 0.68502456 -0.23718235 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00250845 -0.00035948
58 -0.64013195 0.68502456 -0.23718235 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00035948 -0.00250845
60 -0.64991218 0.68826395 -0.21832264 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -3.52058015 -0.50452698
62 0.00000000 0.00000000 0.00000000 0.22563132 -1.57445131
63 -0.49812325 -0.01662920 1.47769960 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.57445131 -0.22563132
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.57388183 -0.22554971
67 0.00000000 0.00000000 0.00000000 0.50452698 -3.52058015
68 -0.49812325 -0.01662920 1.47769960 0.00000000 0.00000000
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70 -1.10963445 -0.03554877 3.30018188 0.00000000 0.00000000
66 67 68 69 70
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2 0.00000000 0.00000000 -0.03778208 -26.09699857 -26.42768199
3 0.00000000 0.00000000 0.03676957 -31.60495348 -32.34172977
4 0.00000000 0.00000000 -0.09765395 -15.16764667 -15.26729969
5 -0.93556305 0.28508294 0.00000000 0.00000000 0.00000000
6 0.28508294 0.93556305 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.12706743 0.05731387 0.00641627
8 6.16871446 -1.87971858 0.00000000 0.00000000 0.00000000
9 -1.87971858 -6.16871446 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.96772837 -0.21208258 -0.02661802
11 -0.46248193 0.14092659 0.00000000 0.00000000 0.00000000
12 0.14092659 0.46248193 0.00000000 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00308981 -0.00094152 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.01741298 3.49463728 3.52927954
18 -0.00094152 -0.00308981 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.00952012 3.22747392 3.32917207
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24 0.00076840 0.00252168 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.02779517 3.23166699 3.33206454
26 -3.45328319 1.05227768 0.00000000 0.00000000 0.00000000
27 0.47059289 1.54435519 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.71385807 0.04337881 0.00428329
29 -1.54435519 0.47059289 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.54492542 0.47076665 0.00000000 0.00000000 0.00000000
32 1.05227768 3.45328319 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.71385807 0.04337881 0.00428329
34 0.47076665 1.54492542 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.84064213 0.10096201 0.00655369
36 0.00000000 0.00000000 -0.07222020 53.75246912 -54.64484372
37 0.00000000 0.00000000 0.03778105 -26.09698874 26.42769169
38 0.00000000 0.00000000 -0.03677300 -31.60494145 32.34174151
39 0.00000000 0.00000000 0.09765257 -15.16764099 15.26730533
40 0.93557567 -0.28508679 0.00000000 0.00000000 0.00000000
41 -0.28508679 -0.93557567 0.00000000 0.00000000 0.00000000
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43 -6.16879926 1.87974442 0.00000000 0.00000000 0.00000000
44 1.87974442 6.16879926 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.96774566 0.21208259 -0.02661812
46 0.46248812 -0.14092847 0.00000000 0.00000000 0.00000000
47 -0.14092847 -0.46248812 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.58901559 -0.01389292 0.03628648
49 0.00000000 0.00000000 0.01741271 3.49463597 -3.52928084
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00308976 -0.00094151 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01741271 3.49463597 -3.52928084
53 -0.00094151 -0.00308976 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.02637922 3.48905013 -3.53079916
55 0.00000000 0.00000000 -0.00951976 3.22747268 -3.32917327
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00252165 0.00076839 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.00951976 3.22747268 -3.32917327
59 0.00076839 0.00252165 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.02779547 3.23166575 -3.33206574
61 3.45333086 -1.05229221 0.00000000 0.00000000 0.00000000
62 -0.47059938 -1.54437651 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.71386244 -0.04337881 0.00428331
64 1.54437651 -0.47059938 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.54494674 -0.47077314 0.00000000 0.00000000 0.00000000
67 -1.05229221 -3.45333086 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.71386244 -0.04337881 0.00428331
69 -0.47077314 -1.54494674 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.84065191 -0.10096203 0.00655374
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50934613
2 -0.49074157
3 0.23257441
4 0.26132713
5 0.41405309
6 0.46639392
7 0.46639392
8 0.49034163
9 0.49034163
10 0.59644067
11 1.11192254
12 1.14032518
13 1.75131604
14 1.80790028
15 1.80790028
16 1.84363031
17 1.84363031
18 1.94026415
19 2.06745320
20 2.06745320
21 2.06827061
22 2.06827061
23 2.06837827
24 2.06837827
25 2.06981545
26 2.06981545
27 2.07061797
28 2.12741636
29 3.02770770
30 3.08873951
31 4.38512218
32 4.41462924
33 4.41462924
34 4.44866643
35 4.44866643
36 4.57218742
37 6.05532680
38 6.05532680
39 6.05533474
40 6.05533474
41 6.05534342
42 6.05534342
43 6.05534434
44 6.05534434
45 6.05537397
46 6.05537397
47 6.05537413
48 6.05537413
49 6.05558220
50 6.05605075
51 8.11994640
52 8.12076470
53 8.12076470
54 8.12132103
55 8.12132103
56 8.12137630
57 8.12137630
58 8.12197092
59 8.12197092
60 8.13277978
61 9.61850088
62 9.66089816
63 9.68530354
64 9.69270948
65 9.69270948
66 9.70923564
67 9.70923564
68 9.76622153
69 22.19518182
70 22.68052402
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02915578
2 0.06979850
3 0.35765514
4 0.36086326
5 0.47743746
6 0.53219764
7 0.53219764
8 0.55735229
9 0.55735229
10 0.66598984
11 1.20587744
12 1.23668063
13 1.82333920
14 1.87746587
15 1.87746587
16 1.91209246
17 1.91209246
18 2.00079966
19 2.11239224
20 2.11239224
21 2.11312564
22 2.11312564
23 2.11322661
24 2.11322661
25 2.11462214
26 2.11462214
27 2.11604909
28 2.17593103
29 3.10446909
30 3.16375661
31 4.43435925
32 4.46320584
33 4.46320584
34 4.49666308
35 4.49666308
36 4.61814316
37 6.08708633
38 6.08708633
39 6.08708767
40 6.08708767
41 6.08710056
42 6.08710056
43 6.08710073
44 6.08710073
45 6.08713361
46 6.08713361
47 6.08713378
48 6.08713378
49 6.08734393
50 6.08779306
51 8.16421732
52 8.16500773
53 8.16500773
54 8.16555213
55 8.16555213
56 8.16560577
57 8.16560577
58 8.16618923
59 8.16618923
60 8.17690742
61 9.67930392
62 9.72269207
63 9.73012994
64 9.73593236
65 9.73593236
66 9.75227466
67 9.75227466
68 9.80861713
69 22.20719410
70 22.69265071
Total CPU time for UHF = 1.203 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.092 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 | 0.742128 | 20.194321 |
| 2 | 0.750512 | 20.422485 |
| 3 | 0.791581 | 21.540007 |
| 4 | 0.799830 | 21.764496 |
| 5 | 0.927487 | 25.238200 |
| 6 | 0.952652 | 25.922995 |
| 7 | 0.971501 | 26.435900 |
| 8 | 0.971501 | 26.435900 |
| 9 | 0.978365 | 26.622677 |
| 10 | 0.978365 | 26.622677 |
| 11 | 1.045209 | 28.441580 |
| 12 | 1.045209 | 28.441580 |
| 13 | 1.045885 | 28.459992 |
| 14 | 1.045885 | 28.459992 |
| 15 | 1.128790 | 30.715930 |
| 16 | 1.140121 | 31.024259 |
| 17 | 1.619977 | 44.081828 |
| 18 | 1.625724 | 44.238208 |
| 19 | 1.703931 | 46.366323 |
| 20 | 1.709555 | 46.519356 |
-------------------------------------------------------------
*** 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| -13.860014 0.793369| 0.028830 -0.721196| 0.964428 0.983347| -13.832210 0.084183|
| 2| -13.353758 1.899314| 0.010057 -0.831522| 0.964263 0.980585| -13.344061 1.083936|
| 3| 6.328672 9.732292| -0.172901 -1.060541| 0.993377 0.967454| 6.156916 8.706267|
| 4| 7.111073 9.819589| -0.135164 -0.924244| 0.994941 0.971288| 6.976593 8.921883|
| 5| 11.266959 12.991735| -0.257847 -0.523363| 0.991380 0.980330| 11.011335 12.478667|
| 6| 12.691225 14.481835| -0.282113 -0.559718| 0.990833 0.979259| 12.411699 13.933726|
| 7| 12.691225 14.481835| -0.282113 -0.559718| 0.990833 0.979259| 12.411699 13.933726|
| 8| 13.342875 15.166328| -0.299783 -0.589756| 0.990260 0.977624| 13.046013 14.589769|
| 9| 13.342875 15.166328| -0.299783 -0.589756| 0.990260 0.977624| 13.046013 14.589769|
| 10| 16.229977 18.122507| -0.383587 -0.739039| 0.987046 0.962334| 15.851359 17.411305|
| 11| 30.256953 32.813596| -0.408616 0.128074| 0.750900 0.456427| 29.950124 32.872053|
| 12| 31.029829 33.651794| -0.622264 -0.423735| 0.761146 0.638385| 30.556195 33.381288|
| 13| 47.655737 49.615587| -0.454886 -0.582725| 0.607262 0.628742| 47.379502 49.249203|
| 14| 49.195472 51.088448| -0.819355 -1.004760| 0.948499 0.932555| 48.418315 50.151454|
| 15| 49.195472 51.088448| -0.819355 -1.004760| 0.948499 0.932555| 48.418315 50.151454|
| 16| 50.167736 52.030686| -0.882769 -1.085888| 0.945625 0.930191| 49.332968 51.020603|
| 17| 50.167736 52.030686| -0.882769 -1.085888| 0.945625 0.930191| 49.332968 51.020603|
| 18| 52.797277 54.444532| -0.928378 -1.094248| 0.761674 0.663207| 52.090156 53.718819|
| 19| 56.258267 57.481121| -0.547501 -0.642463| 0.946637 0.944440| 55.739982 56.874353|
| 20| 56.258267 57.481121| -0.547501 -0.642463| 0.946637 0.944440| 55.739982 56.874353|
| 21| 56.280510 57.501077| -0.563224 -0.663366| 0.955584 0.950816| 55.742301 56.870339|
| 22| 56.280510 57.501077| -0.563224 -0.663366| 0.955584 0.950816| 55.742301 56.870339|
| 23| 56.283440 57.503825| -0.560663 -0.660568| 0.955398 0.950605| 55.747783 56.875885|
| 24| 56.283440 57.503825| -0.560663 -0.660568| 0.955398 0.950605| 55.747783 56.875885|
| 25| 56.322547 57.541799| -0.533674 -0.626058| 0.939386 0.943417| 55.821221 56.951166|
| 26| 56.322547 57.541799| -0.533674 -0.626058| 0.939386 0.943417| 55.821221 56.951166|
| 27| 56.344385 57.580629| -0.502909 -0.687272| 0.711459 0.921769| 55.986586 56.947123|
| 28| 57.889948 59.210099| -0.335484 -1.383292| 0.342629 0.418303| 57.775001 58.631463|
| 29| 82.388123 84.476907| 0.298272 0.285074| 0.508391 0.469221| 82.539762 84.610669|
| 30| 84.048883 86.090202| 0.988933 0.348993| 0.299508 0.522987| 84.345076 86.272721|
| 31| 119.325252 120.665061| -0.525939 -0.547524| 0.844480 0.849327| 118.881107 120.200035|
| 32| 120.128180 121.450017| -0.679567 -0.717541| 0.806783 0.903114| 119.579917 120.801996|
| 33| 120.128180 121.450017| -0.679567 -0.717541| 0.806783 0.903114| 119.579917 120.801996|
| 34| 121.054380 122.360435| -0.706437 -0.735666| 0.831600 0.758601| 120.466907 121.802358|
| 35| 121.054380 122.360435| -0.706437 -0.735666| 0.831600 0.758601| 120.466907 121.802358|
| 36| 124.415557 125.666076| -0.792293 -0.862774| 0.919263 0.912958| 123.687231 124.878400|
| 37| 164.773835 165.638056| -0.763042 -0.801372| 0.959620 0.957664| 164.041604 164.870611|
| 38| 164.773835 165.638056| -0.763042 -0.801372| 0.959620 0.957664| 164.041604 164.870611|
| 39| 164.774051 165.638092| -0.763148 -0.801489| 0.959807 0.957665| 164.041577 164.870534|
| 40| 164.774051 165.638092| -0.763148 -0.801489| 0.959807 0.957665| 164.041577 164.870534|
| 41| 164.774287 165.638443| -0.764575 -0.803044| 0.959956 0.957825| 164.040329 164.869267|
| 42| 164.774287 165.638443| -0.764575 -0.803044| 0.959956 0.957825| 164.040329 164.869267|
| 43| 164.774312 165.638448| -0.764604 -0.803048| 0.959956 0.957825| 164.040326 164.869268|
| 44| 164.774312 165.638448| -0.764604 -0.803048| 0.959956 0.957825| 164.040326 164.869268|
| 45| 164.775119 165.639343| -0.765558 -0.804086| 0.960050 0.957923| 164.040145 164.869090|
| 46| 164.775119 165.639343| -0.765558 -0.804086| 0.960050 0.957923| 164.040145 164.869090|
| 47| 164.775123 165.639347| -0.765557 -0.804086| 0.960050 0.957923| 164.040150 164.869095|
| 48| 164.775123 165.639347| -0.765557 -0.804086| 0.960050 0.957923| 164.040150 164.869095|
| 49| 164.780785 165.645065| -0.761721 -0.800197| 0.959434 0.957504| 164.049964 164.878874|
| 50| 164.793535 165.657287| -0.763971 -0.801782| 0.958335 0.956735| 164.061394 164.890194|
| 51| 220.954996 222.159669| -2.163017 -2.279769| 0.733588 0.762743| 219.368234 220.420792|
| 52| 220.977263 222.181177| -2.218000 -2.313677| 0.862557 0.855017| 219.064112 220.202944|
| 53| 220.977263 222.181177| -2.218000 -2.313677| 0.862557 0.855017| 219.064112 220.202944|
| 54| 220.992402 222.195991| -2.237463 -2.333215| 0.864583 0.857539| 219.057929 220.195168|
| 55| 220.992402 222.195991| -2.237463 -2.333215| 0.864583 0.857539| 219.057929 220.195168|
| 56| 220.993906 222.197451| -2.237597 -2.333350| 0.864554 0.857509| 219.059383 220.196582|
| 57| 220.993906 222.197451| -2.237597 -2.333350| 0.864554 0.857509| 219.059383 220.196582|
| 58| 221.010086 222.213328| -2.222451 -2.318324| 0.862377 0.854770| 219.093496 220.231694|
| 59| 221.010086 222.213328| -2.222451 -2.318324| 0.862377 0.854770| 219.093496 220.231694|
| 60| 221.304210 222.504984| -2.244823 -2.341337| 0.843962 0.832976| 219.409664 220.554707|
| 61| 261.732740 263.387275| -2.685941 -2.773174| 0.878496 0.867719| 259.373151 260.980938|
| 62| 262.886429 264.567927| -2.959767 -2.848786| 0.755000 0.684650| 260.651805 262.617505|
| 63| 263.550533 264.770322| -1.690155 -1.805030| 0.872078 0.809822| 262.076587 263.308569|
| 64| 263.752059 264.928214| -1.689445 -1.756766| 0.930099 0.926841| 262.180709 263.299971|
| 65| 263.752059 264.928214| -1.689445 -1.756766| 0.930099 0.926841| 262.180709 263.299971|
| 66| 264.201759 265.372910| -1.721134 -1.789712| 0.927927 0.924837| 262.604672 263.717718|
| 67| 264.201759 265.372910| -1.721134 -1.789712| 0.927927 0.924837| 262.604672 263.717718|
| 68| 265.752424 266.906067| -1.793915 -1.864193| 0.904719 0.900264| 264.129436 265.227801|
| 69| 603.961660 604.288531| -0.816717 -0.819585| 0.973962 0.973756| 603.166209 603.490455|
| 70| 617.168494 617.498478| -1.557754 -1.579596| 0.890482 0.875762| 615.781343 616.115128|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.084183 eV
UG0W0 HOMO-LUMO gap : 0.084183 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027891 au
RPA@UG0W0 correlation energy: -0.028329 au
GM@UG0W0 total energy : -1.053796 au
GM@UG0W0 correlation energy: -0.054235 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.022998 | 0.625809 |
| 2 | 0.023919 | 0.650857 |
| 3 | 0.349826 | 9.519262 |
| 4 | 0.350555 | 9.539098 |
| 5 | 0.459007 | 12.490217 |
| 6 | 0.460498 | 12.530783 |
| 7 | 0.577565 | 15.716338 |
| 8 | 0.585432 | 15.930418 |
| 9 | 0.597095 | 16.247791 |
| 10 | 0.597095 | 16.247791 |
| 11 | 0.598545 | 16.287245 |
| 12 | 0.598545 | 16.287245 |
| 13 | 0.689668 | 18.766820 |
| 14 | 0.690072 | 18.777815 |
| 15 | 0.863292 | 23.491382 |
| 16 | 0.863292 | 23.491382 |
| 17 | 0.865009 | 23.538095 |
| 18 | 0.865009 | 23.538095 |
| 19 | 0.889563 | 24.206231 |
| 20 | 0.900339 | 24.499479 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.625809 eV f = 0.0000 <S**2> = 0.0033
-------------------------------------------------------------
1A -> 2B = 0.605982
1A -> 4B = 0.261665
2A -> 1B = 0.683134
2A -> 3B = 0.300285
-------------------------------------------------------------
Excitation n. 2: 0.650857 eV f = 0.0000 <S**2> = 1.9968
-------------------------------------------------------------
1A -> 1B = 0.645059
1A -> 3B = 0.288922
2A -> 2B = 0.646446
2A -> 4B = 0.273596
-------------------------------------------------------------
Excitation n. 3: 9.519262 eV f = 0.0000 <S**2> = 0.2475
-------------------------------------------------------------
1A -> 1B = -0.740413
1A -> 3B = 0.113511
1A -> 5B = 0.117442
2A -> 2B = 0.642262
2A -> 4B = 0.100973
-------------------------------------------------------------
Excitation n. 4: 9.539098 eV f = 0.0000 <S**2> = 0.2680
-------------------------------------------------------------
1A -> 2B = -0.655556
1A -> 4B = -0.139674
2A -> 1B = 0.712866
2A -> 3B = -0.167700
2A -> 5B = -0.108361
-------------------------------------------------------------
Excitation n. 5: 12.490217 eV f = 0.0000 <S**2> = 0.9816
-------------------------------------------------------------
1A -> 1B = -0.172494
1A -> 3B = 0.616563
1A -> 5B = -0.117259
2A -> 2B = -0.391833
2A -> 4B = 0.636326
-------------------------------------------------------------
Excitation n. 6: 12.530783 eV f = 0.0000 <S**2> = 0.9473
-------------------------------------------------------------
1A -> 2B = -0.433036
1A -> 4B = 0.563854
2A -> 1B = -0.142165
2A -> 3B = 0.665600
2A -> 5B = -0.118611
-------------------------------------------------------------
Excitation n. 7: 15.716338 eV f = 0.0000 <S**2> = 0.9057
-------------------------------------------------------------
1A -> 2B = -0.102280
1A -> 4B = -0.351074
1A -> 10B = 0.400687
2A -> 3B = 0.374010
2A -> 5B = 0.747621
-------------------------------------------------------------
Excitation n. 8: 15.930418 eV f = 0.0000 <S**2> = 0.8928
-------------------------------------------------------------
1A -> 3B = -0.431467
1A -> 5B = -0.704343
2A -> 2B = 0.111786
2A -> 4B = 0.340868
2A -> 10B = -0.427010
-------------------------------------------------------------
Excitation n. 9: 16.247791 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.382263
1A -> 9B = -0.524381
2A -> 6B = 0.749378
2A -> 7B = 0.109241
-------------------------------------------------------------
Excitation n. 10: 16.247791 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.524381
1A -> 9B = 0.382263
2A -> 6B = 0.109241
2A -> 7B = -0.749378
-------------------------------------------------------------
Excitation n. 11: 16.287245 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.274379
1A -> 7B = -0.654416
2A -> 8B = -0.651349
2A -> 9B = 0.258390
-------------------------------------------------------------
Excitation n. 12: 16.287245 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.654416
1A -> 7B = -0.274379
2A -> 8B = 0.258390
2A -> 9B = 0.651349
-------------------------------------------------------------
Excitation n. 13: 18.766820 eV f = 0.0000 <S**2> = 0.8956
-------------------------------------------------------------
1A -> 4B = -0.676952
1A -> 10B = -0.166239
2A -> 3B = 0.527498
2A -> 5B = -0.479064
-------------------------------------------------------------
Excitation n. 14: 18.777815 eV f = 0.0000 <S**2> = 0.8993
-------------------------------------------------------------
1A -> 3B = 0.563010
1A -> 5B = -0.500651
2A -> 4B = -0.617661
2A -> 10B = -0.211789
-------------------------------------------------------------
Excitation n. 15: 23.491382 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.702535
2A -> 8B = -0.481283
2A -> 9B = -0.523644
-------------------------------------------------------------
Excitation n. 16: 23.491382 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.702535
2A -> 8B = -0.523644
2A -> 9B = 0.481283
-------------------------------------------------------------
Excitation n. 17: 23.538095 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.583363
1A -> 9B = 0.485235
2A -> 6B = 0.647783
-------------------------------------------------------------
Excitation n. 18: 23.538095 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.485235
1A -> 9B = -0.583363
2A -> 7B = -0.647783
-------------------------------------------------------------
Excitation n. 19: 24.206231 eV f = 0.0000 <S**2> = 0.9943
-------------------------------------------------------------
1A -> 5B = 0.473236
2A -> 10B = -0.873458
-------------------------------------------------------------
Excitation n. 20: 24.499479 eV f = 0.0000 <S**2> = 0.9938
-------------------------------------------------------------
1A -> 10B = 0.895482
2A -> 5B = -0.428844
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 = -0.9995613642
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.555 seconds
Total CPU time for QuAcK = 17.804 seconds
Reference in New Issue Copy Permalink