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sfBSE/output/H2/SF-BSE/h2_sf_bse_8.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000110 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.385109 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.6062672066
------------------
Nuclear repulsion energy = 0.6225614243
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.164 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7946649955 | -0.7441870455 | 1.000000 |
| 2 | -0.8227145344 | -0.6782936155 | 0.015309 |
| 3 | -0.8258347367 | -0.6568523793 | 0.004479 |
| 4 | -0.8263754536 | -0.6493442544 | 0.002590 |
| 5 | -0.8265035451 | -0.6464734136 | 0.001492 |
| 6 | -0.8265385582 | -0.6452869444 | 0.000858 |
| 7 | -0.8265487475 | -0.6447673143 | 0.000493 |
| 8 | -0.8265518166 | -0.6445307472 | 0.000283 |
| 9 | -0.8265527630 | -0.6444204148 | 0.000163 |
| 10 | -0.8265530601 | -0.6443682070 | 0.000093 |
| 11 | -0.8265531545 | -0.6443432929 | 0.000054 |
| 12 | -0.8265531849 | -0.6443313452 | 0.000031 |
| 13 | -0.8265531947 | -0.6443255993 | 0.000018 |
| 14 | -0.8265531979 | -0.6443228316 | 0.000010 |
| 15 | -0.8265531990 | -0.6443214972 | 0.000006 |
| 16 | -0.8265531993 | -0.6443208535 | 0.000003 |
| 17 | -0.8265531994 | -0.6443205429 | 0.000002 |
| 18 | -0.8265531995 | -0.6443203930 | 0.000001 |
| 19 | -0.8265531995 | -0.6443203206 | 0.000001 |
| 20 | -0.8265531995 | -0.6443202857 | 0.000000 |
| 21 | -0.8265531995 | -0.6443202688 | 0.000000 |
| 22 | -0.8265531995 | -0.6443202607 | 0.000000 |
| 23 | -0.8265531995 | -0.6443202568 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8177100954 au
One-electron a energy: -1.8177100954 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1758129472 au
Kinetic a energy: 1.1758129472 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.9935230425 au
Potential a energy: -2.9935230425 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3685954716 au
Two-electron aa energy: 0.3685954716 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0129157283 au
Hartree aa energy: 1.0129157283 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6443202568 au
Exchange a energy: -0.6443202568 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.4491146238 au
Nuclear repulsion: 0.6225614243 au
UHF energy: -0.8265531995 au
-------------------------------------------------
UHF HOMO a energy: -6.624197 eV
UHF LUMO a energy: 4.505834 eV
UHF HOMOa-LUMOa gap: 11.130031 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -2.584395 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.88035844 0.62346122 -0.01056132 -0.12619275 -0.00000041
2 -0.00167649 0.06693951 -0.14190432 0.70444429 0.00000103
3 -0.17674494 0.11027359 1.35266930 -1.64937280 -0.00000232
4 -0.20406829 0.95474301 -1.06495613 3.51191759 0.00000435
5 -0.00000001 -0.00000011 -0.00000000 0.00000038 -0.30562043
6 -0.00000001 -0.00000011 -0.00000000 0.00000040 -0.29775140
7 -0.00387507 -0.01390730 -0.00951500 -0.01018958 -0.00000001
8 0.00000002 0.00000037 0.00000000 -0.00000134 1.07918882
9 0.00000002 0.00000039 0.00000000 -0.00000142 1.05140217
10 0.05128953 0.04272082 0.08090735 0.36811338 0.00000052
11 -0.00000006 -0.00000025 0.00000002 0.00000074 -0.57631097
12 -0.00000007 -0.00000026 0.00000002 0.00000078 -0.56147228
13 -0.01280760 -0.00589550 0.00837031 0.60759760 0.00000094
14 0.00031455 0.00080119 -0.01192858 0.01248145 0.00000002
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00045878
17 0.00031455 0.00080119 -0.01192858 0.01248145 0.00000002
18 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00044697
19 0.00346051 0.00159414 -0.01242216 0.04407327 0.00000006
20 0.00508850 0.01303135 -0.16685529 0.22861001 0.00000033
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.00000000 -0.00000000 -0.00000000 0.00000001 -0.00596430
23 0.00508850 0.01303135 -0.16685529 0.22861001 0.00000033
24 -0.00000000 -0.00000001 -0.00000000 0.00000001 -0.00581073
25 0.00656145 0.03470941 -0.15651571 0.53931816 0.00000078
26 -0.00000001 -0.00000015 -0.00000000 0.00000055 -0.44440709
27 -0.00000001 -0.00000007 -0.00000000 0.00000026 -0.19362767
28 -0.00644137 -0.00580189 -0.00860718 -0.01148329 -0.00000001
29 -0.00000001 -0.00000007 -0.00000000 0.00000025 -0.19874489
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000001 -0.00000007 -0.00000000 0.00000025 -0.19805904
32 -0.00000001 -0.00000016 -0.00000000 0.00000059 -0.43296462
33 -0.00644137 -0.00580189 -0.00860718 -0.01148329 -0.00000001
34 -0.00000001 -0.00000007 -0.00000000 0.00000026 -0.19295947
35 -0.01371671 -0.00935568 -0.03204613 0.03717620 0.00000006
36 0.88035844 -0.62346122 -0.01056132 0.12619275 0.00000041
37 -0.00167649 -0.06693951 -0.14190432 -0.70444429 -0.00000103
38 -0.17674494 -0.11027359 1.35266930 1.64937280 0.00000232
39 -0.20406829 -0.95474301 -1.06495613 -3.51191759 -0.00000435
40 0.00000001 -0.00000011 0.00000000 0.00000038 -0.30562043
41 0.00000001 -0.00000011 0.00000000 0.00000040 -0.29775140
42 0.00387507 -0.01390730 0.00951500 -0.01018958 -0.00000001
43 -0.00000002 0.00000037 -0.00000000 -0.00000134 1.07918882
44 -0.00000002 0.00000039 -0.00000000 -0.00000142 1.05140217
45 -0.05128953 0.04272082 -0.08090735 0.36811338 0.00000052
46 0.00000006 -0.00000025 -0.00000002 0.00000074 -0.57631097
47 0.00000007 -0.00000026 -0.00000002 0.00000078 -0.56147228
48 0.01280760 -0.00589550 -0.00837031 0.60759760 0.00000094
49 0.00031455 -0.00080119 -0.01192858 -0.01248145 -0.00000002
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00000000 0.00045878
52 0.00031455 -0.00080119 -0.01192858 -0.01248145 -0.00000002
53 0.00000000 0.00000000 0.00000000 -0.00000000 0.00044697
54 0.00346051 -0.00159414 -0.01242216 -0.04407327 -0.00000006
55 0.00508850 -0.01303135 -0.16685529 -0.22861001 -0.00000033
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000000 0.00000000 -0.00000000 -0.00000001 0.00596430
58 0.00508850 -0.01303135 -0.16685529 -0.22861001 -0.00000033
59 -0.00000000 0.00000001 -0.00000000 -0.00000001 0.00581073
60 0.00656145 -0.03470941 -0.15651571 -0.53931816 -0.00000078
61 0.00000001 -0.00000015 0.00000000 0.00000055 -0.44440709
62 0.00000001 -0.00000007 0.00000000 0.00000026 -0.19362767
63 0.00644137 -0.00580189 0.00860718 -0.01148329 -0.00000001
64 0.00000001 -0.00000007 0.00000000 0.00000025 -0.19874489
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000001 -0.00000007 0.00000000 0.00000025 -0.19805904
67 0.00000001 -0.00000016 0.00000000 0.00000059 -0.43296462
68 0.00644137 -0.00580189 0.00860718 -0.01148329 -0.00000001
69 0.00000001 -0.00000007 0.00000000 0.00000026 -0.19295947
70 0.01371671 -0.00935568 0.03204613 0.03717620 0.00000006
6 7 8 9 10
1 0.00000002 -0.24710804 0.00000001 0.00000000 1.73121787
2 -0.00000004 0.01808346 -0.00000005 -0.00000000 0.93470415
3 0.00000009 1.22266642 -0.00000038 -0.00000001 -4.10586727
4 -0.00000018 -0.46467633 0.00000018 0.00000001 0.34046238
5 -0.29775140 -0.00000016 -0.39870236 -0.45314698 -0.00000000
6 0.30562043 -0.00000017 -0.45314698 0.39870236 -0.00000000
7 0.00000000 -0.52168138 0.00000023 0.00000001 -0.15760816
8 1.05140217 0.00000058 1.44072186 1.63745898 0.00000001
9 -1.07918882 0.00000062 1.63745898 -1.44072186 0.00000001
10 -0.00000002 1.96428922 -0.00000088 -0.00000003 0.60053538
11 -0.56147228 -0.00000055 -1.25617985 -1.42771692 -0.00000004
12 0.57631097 -0.00000058 -1.42771692 1.25617985 -0.00000004
13 -0.00000004 -1.49570289 0.00000067 0.00000002 -0.44743906
14 -0.00000000 -0.01416110 0.00000001 -0.00000000 0.02733014
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
16 -0.00044697 0.00000000 0.00118634 0.00134834 0.00000000
17 -0.00000000 -0.01416110 0.00000001 0.00000000 0.02733014
18 0.00045878 0.00000000 0.00134834 -0.00118634 0.00000000
19 -0.00000000 0.01566028 -0.00000001 -0.00000000 0.04940409
20 -0.00000001 -0.02521166 -0.00000001 0.00000001 0.68143346
21 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
22 -0.00581073 -0.00000005 -0.07806871 -0.08872934 -0.00000001
23 -0.00000001 -0.02521166 -0.00000001 -0.00000001 0.68143346
24 0.00596430 -0.00000005 -0.08872934 0.07806871 -0.00000001
25 -0.00000003 -0.17667199 0.00000007 0.00000000 0.58873870
26 -0.43296462 -0.00000023 -0.57031594 -0.64819518 -0.00000000
27 0.19874489 -0.00000011 -0.28988170 0.25505304 -0.00000000
28 0.00000000 -0.34176108 0.00000015 0.00000001 -0.10918526
29 -0.19362767 -0.00000010 -0.25505304 -0.28988170 -0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.19295947 -0.00000012 -0.28009380 -0.31834188 -0.00000000
32 0.44440709 -0.00000025 -0.64819518 0.57031594 -0.00000000
33 0.00000000 -0.34176108 0.00000015 0.00000000 -0.10918526
34 0.19805904 -0.00000012 -0.31834188 0.28009380 -0.00000000
35 -0.00000000 -0.81385806 0.00000036 0.00000001 -0.21429210
36 -0.00000002 -0.24710804 0.00000001 0.00000000 1.73121787
37 0.00000004 0.01808346 -0.00000005 -0.00000000 0.93470415
38 -0.00000009 1.22266642 -0.00000038 -0.00000001 -4.10586727
39 0.00000018 -0.46467633 0.00000018 0.00000001 0.34046238
40 -0.29775140 0.00000016 0.39870236 0.45314698 0.00000000
41 0.30562043 0.00000017 0.45314698 -0.39870236 0.00000000
42 0.00000000 0.52168138 -0.00000023 -0.00000001 0.15760816
43 1.05140217 -0.00000058 -1.44072186 -1.63745898 -0.00000001
44 -1.07918882 -0.00000062 -1.63745898 1.44072186 -0.00000001
45 -0.00000002 -1.96428922 0.00000088 0.00000003 -0.60053538
46 -0.56147228 0.00000055 1.25617985 1.42771692 0.00000004
47 0.57631097 0.00000058 1.42771692 -1.25617985 0.00000004
48 -0.00000004 1.49570289 -0.00000067 -0.00000002 0.44743906
49 0.00000000 -0.01416110 0.00000001 -0.00000000 0.02733014
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
51 0.00044697 0.00000000 0.00118634 0.00134834 0.00000000
52 0.00000000 -0.01416110 0.00000001 0.00000000 0.02733014
53 -0.00045878 0.00000000 0.00134834 -0.00118634 0.00000000
54 0.00000000 0.01566028 -0.00000001 -0.00000000 0.04940409
55 0.00000001 -0.02521166 -0.00000001 0.00000001 0.68143346
56 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
57 0.00581073 -0.00000005 -0.07806871 -0.08872934 -0.00000001
58 0.00000001 -0.02521166 -0.00000001 -0.00000001 0.68143346
59 -0.00596430 -0.00000005 -0.08872934 0.07806871 -0.00000001
60 0.00000003 -0.17667199 0.00000007 0.00000000 0.58873870
61 -0.43296462 0.00000023 0.57031594 0.64819518 0.00000000
62 0.19874489 0.00000011 0.28988170 -0.25505304 0.00000000
63 0.00000000 0.34176108 -0.00000015 -0.00000001 0.10918526
64 -0.19362767 0.00000010 0.25505304 0.28988170 0.00000000
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
66 -0.19295947 0.00000012 0.28009380 0.31834188 0.00000000
67 0.44440709 0.00000025 0.64819518 -0.57031594 0.00000000
68 0.00000000 0.34176108 -0.00000015 -0.00000000 0.10918526
69 0.19805904 0.00000012 0.31834188 -0.28009380 0.00000000
70 -0.00000000 0.81385806 -0.00000036 -0.00000001 0.21429210
11 12 13 14 15
1 0.31735902 1.91258350 -0.00000005 0.00000004 0.00000000
2 1.82358374 2.00498439 -0.00000007 0.00000007 0.00000000
3 13.37454885 -10.47098538 -0.00000012 0.00000012 0.00000000
4 1.00563916 1.59934406 -0.00000003 0.00000003 0.00000000
5 0.00000003 0.00000003 1.38164828 0.04508119 0.00000000
6 0.00000004 0.00000003 0.04508119 -1.38164828 -0.00000001
7 0.05886456 -0.07918800 -0.00000000 0.00000000 0.00000000
8 -0.00000012 -0.00000010 -5.23577059 -0.17083565 -0.00000001
9 -0.00000013 -0.00000011 -0.17083565 5.23577059 0.00000001
10 0.93622515 0.74454204 -0.00000002 0.00000002 0.00000000
11 0.00000003 0.00000003 0.97773351 0.03190204 -0.00000001
12 0.00000003 0.00000003 0.03190204 -0.97773351 0.00000001
13 7.64876081 -2.03434588 -0.00000012 0.00000012 0.00000000
14 0.00786335 0.02502985 -0.00000000 0.00000000 0.08100011
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00013198
16 -0.00000000 -0.00000000 0.00232212 0.00007577 0.00000000
17 0.00786335 0.02502985 -0.00000000 0.00000000 -0.08100011
18 -0.00000000 -0.00000000 0.00007577 -0.00232212 -0.00000000
19 0.07322661 0.08916422 -0.00000000 0.00000000 0.00000000
20 -0.00635090 0.83912658 -0.00000002 0.00000002 -0.55464682
21 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00090374
22 -0.00000000 -0.00000000 -0.04598782 -0.00150052 -0.00000000
23 -0.00635090 0.83912658 -0.00000002 0.00000002 0.55464682
24 -0.00000000 -0.00000000 -0.00150052 0.04598782 0.00000000
25 1.50212328 1.11934335 -0.00000006 0.00000006 0.00000000
26 0.00000005 0.00000004 2.05843898 0.06716390 0.00000000
27 0.00000002 0.00000002 0.03003661 -0.92056190 -0.00000001
28 0.01584176 -0.04543327 -0.00000000 0.00000000 0.01328950
29 0.00000002 0.00000002 0.92056190 0.03003661 0.00000001
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00002165
31 0.00000002 0.00000002 0.91658212 0.02990675 0.00000000
32 0.00000005 0.00000005 0.06716390 -2.05843898 -0.00000000
33 0.01584176 -0.04543327 -0.00000000 0.00000000 -0.01328950
34 0.00000002 0.00000002 0.02990675 -0.91658212 -0.00000000
35 0.28324772 -0.02291956 -0.00000001 0.00000001 0.00000000
36 -0.31735902 -1.91258350 0.00000005 -0.00000004 0.00000000
37 -1.82358374 -2.00498439 0.00000007 -0.00000007 0.00000000
38 -13.37454885 10.47098538 0.00000012 -0.00000012 0.00000000
39 -1.00563916 -1.59934406 0.00000003 -0.00000003 0.00000000
40 0.00000003 0.00000003 1.38164828 0.04508119 -0.00000000
41 0.00000004 0.00000003 0.04508119 -1.38164828 0.00000001
42 0.05886456 -0.07918800 -0.00000000 0.00000000 0.00000000
43 -0.00000012 -0.00000010 -5.23577059 -0.17083565 0.00000001
44 -0.00000013 -0.00000011 -0.17083565 5.23577059 -0.00000001
45 0.93622515 0.74454204 -0.00000002 0.00000002 0.00000000
46 0.00000003 0.00000003 0.97773351 0.03190204 0.00000001
47 0.00000003 0.00000003 0.03190204 -0.97773351 -0.00000001
48 7.64876081 -2.03434588 -0.00000012 0.00000012 0.00000000
49 -0.00786335 -0.02502985 0.00000000 -0.00000000 0.08100011
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00013198
51 0.00000000 0.00000000 -0.00232212 -0.00007577 0.00000000
52 -0.00786335 -0.02502985 0.00000000 -0.00000000 -0.08100011
53 0.00000000 0.00000000 -0.00007577 0.00232212 -0.00000000
54 -0.07322661 -0.08916422 0.00000000 -0.00000000 0.00000000
55 0.00635090 -0.83912658 0.00000002 -0.00000002 -0.55464682
56 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00090374
57 0.00000000 0.00000000 0.04598782 0.00150052 -0.00000000
58 0.00635090 -0.83912658 0.00000002 -0.00000002 0.55464682
59 0.00000000 0.00000000 0.00150052 -0.04598782 0.00000000
60 -1.50212328 -1.11934335 0.00000006 -0.00000006 0.00000000
61 0.00000005 0.00000004 2.05843898 0.06716390 -0.00000000
62 0.00000002 0.00000002 0.03003661 -0.92056190 0.00000001
63 0.01584176 -0.04543327 -0.00000000 0.00000000 -0.01328950
64 0.00000002 0.00000002 0.92056190 0.03003661 -0.00000001
65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00002165
66 0.00000002 0.00000002 0.91658212 0.02990675 -0.00000000
67 0.00000005 0.00000005 0.06716390 -2.05843898 0.00000000
68 0.01584176 -0.04543327 -0.00000000 0.00000000 0.01328950
69 0.00000002 0.00000002 0.02990675 -0.91658212 0.00000000
70 0.28324772 -0.02291956 -0.00000001 0.00000001 0.00000000
16 17 18 19 20
1 0.00000000 -0.44419178 -0.00000000 0.00000000 0.00000000
2 0.00000000 -0.09068885 0.00000001 -0.00000001 0.00000012
3 0.00000000 1.51536508 0.00000001 -0.00000001 0.00000019
4 0.00000000 -0.23722825 -0.00000000 0.00000000 0.00000005
5 -0.00000001 0.00000005 -0.14770337 1.56437795 -0.47692469
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.68244790 -0.39330873 0.06133168 -0.00000000 0.00000002
2 -0.04163681 -0.34360910 -0.21033063 0.00000002 -0.00000066
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18 0.00000000 -0.00000001 0.00000000 -0.00000001 0.05635669
19 -0.04779740 -0.85797581 -0.05290867 -0.32179611 0.00000001
20 0.08252454 -1.41294846 0.78179244 -0.13024333 -0.00000003
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00000002 0.00000001 0.00000002 0.00000000 0.05126079
23 0.08252454 -1.41294846 0.78179244 -0.13024333 -0.00000003
24 -0.00000002 0.00000001 0.00000002 0.00000001 0.37412369
25 2.14189529 -6.24712581 0.35701389 -4.63474488 0.00000001
26 0.00000006 0.00000005 -0.00000019 0.00000007 -0.60075853
27 0.00000003 0.00000002 -0.00000009 0.00000003 -1.96085199
28 -2.70924845 1.95410372 0.65255627 1.76829619 -0.00000007
29 0.00000003 0.00000002 -0.00000009 0.00000003 -0.26866738
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
31 0.00000001 0.00000003 -0.00000007 0.00000003 -0.23020022
32 0.00000006 0.00000005 -0.00000021 0.00000007 -4.38459833
33 -2.70924845 1.95410372 0.65255627 1.76829619 -0.00000007
34 0.00000001 0.00000003 -0.00000007 0.00000003 -1.68010185
35 -3.80552545 3.08931779 1.35078912 3.33199296 -0.00000013
36 2.73440429 6.07375500 9.17247198 -6.16256703 -0.00000044
37 -2.79798538 8.15543982 -1.86245621 8.45285988 0.00000005
38 -1.87565816 -2.88657276 -6.20605659 8.83997932 0.00000029
39 -0.73333553 -0.99557943 -2.44629455 1.76875472 0.00000012
40 -0.00000002 0.00000001 0.00000006 0.00000002 0.20354451
41 -0.00000002 0.00000001 0.00000006 0.00000002 1.48555680
42 2.75064416 3.84760403 -0.41406851 3.50815565 0.00000006
43 0.00000013 -0.00000009 -0.00000037 -0.00000012 -1.14472218
44 0.00000013 -0.00000010 -0.00000039 -0.00000013 -8.35468292
45 -9.88687366 -17.85149366 2.52773481 -15.16880194 -0.00000028
46 -0.00000000 0.00000001 0.00000003 0.00000001 0.08663237
47 -0.00000000 0.00000001 0.00000003 0.00000001 0.63228089
48 0.25969970 -1.95174971 -0.04103433 -3.11215804 0.00000001
49 -0.10119134 -0.31945235 -0.53068023 0.57414945 0.00000003
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
51 0.00000000 0.00000001 0.00000000 0.00000001 0.00772175
52 -0.10119134 -0.31945235 -0.53068023 0.57414945 0.00000003
53 0.00000000 0.00000001 0.00000000 0.00000001 0.05635669
54 -0.04779740 0.85797581 -0.05290867 0.32179611 0.00000001
55 0.08252454 1.41294846 0.78179244 0.13024333 -0.00000003
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000002 -0.00000001 0.00000002 -0.00000000 0.05126079
58 0.08252454 1.41294846 0.78179244 0.13024333 -0.00000003
59 -0.00000002 -0.00000001 0.00000002 -0.00000001 0.37412369
60 2.14189529 6.24712581 0.35701389 4.63474488 0.00000001
61 -0.00000006 0.00000005 0.00000019 0.00000007 0.60075852
62 -0.00000003 0.00000002 0.00000009 0.00000003 1.96085198
63 2.70924845 1.95410372 -0.65255627 1.76829619 0.00000007
64 -0.00000003 0.00000002 0.00000009 0.00000003 0.26866738
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000001 0.00000003 0.00000007 0.00000003 0.23020022
67 -0.00000006 0.00000005 0.00000021 0.00000007 4.38459832
68 2.70924845 1.95410372 -0.65255627 1.76829619 0.00000007
69 -0.00000001 0.00000003 0.00000007 0.00000003 1.68010185
70 3.80552545 3.08931779 -1.35078912 3.33199296 0.00000013
61 62 63 64 65
1 -0.00000032 -0.00000000 -0.00000001 0.37759210 0.00000010
2 0.00000004 -0.00000034 -0.00000055 24.78839015 0.00000101
3 0.00000021 -0.00000011 -0.00000018 3.50811695 0.00000023
4 0.00000009 -0.00000001 -0.00000002 0.32472660 -0.00000008
5 -1.48555681 -0.76406753 -0.16024166 -0.00000001 0.02572770
6 0.20354451 0.16024166 -0.76406753 -0.00000001 0.02717541
7 -0.00000004 0.00000015 0.00000025 -15.43518604 0.00000046
8 8.35468294 5.73090615 1.20189625 0.00000004 0.46602207
9 -1.14472218 -1.20189626 5.73090614 0.00000004 0.49224534
10 0.00000020 -0.00000071 -0.00000116 68.67447023 0.00000024
11 -0.63228090 -0.39382461 -0.08259363 -0.00000000 0.25286926
12 0.08663237 0.08259363 -0.39382460 -0.00000000 0.26709833
13 -0.00000001 -0.00000009 -0.00000015 3.71577864 -0.00000021
14 0.00000002 -0.00000001 0.00000001 0.02723175 -0.00000012
15 -0.00000000 -0.00000001 -0.00000001 0.00000000 0.00000000
16 0.05635669 0.09906502 0.02077610 0.00000000 0.85119118
17 0.00000003 0.00000001 -0.00000001 0.02723175 -0.00000012
18 -0.00772175 -0.02077610 0.09906502 0.00000000 0.89908809
19 0.00000001 -0.00000002 -0.00000003 0.41248501 -0.00000023
20 -0.00000002 -0.00000003 -0.00000005 2.69085659 -0.00000008
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 0.37412369 -0.05949620 -0.01247765 -0.00000000 0.77412737
23 -0.00000003 -0.00000003 -0.00000004 2.69085659 -0.00000008
24 -0.05126079 0.01247765 -0.05949620 -0.00000000 0.81768787
25 0.00000000 -0.00000021 -0.00000035 15.57032570 -0.00000074
26 -4.38459833 -3.21534260 -0.67432760 -0.00000002 -0.02151222
27 0.26866738 0.30156848 -1.43794493 -0.00000001 -0.01016191
28 -0.00000005 0.00000008 0.00000015 -10.55785602 0.00000005
29 -1.96085198 -1.43794493 -0.30156847 -0.00000001 -0.00962056
30 -0.00000000 -0.00000001 -0.00000001 0.00000000 -0.00000000
31 -1.68010185 -1.53680152 -0.32230086 -0.00000001 1.10943388
32 0.60075852 0.67432761 -3.21534260 -0.00000002 -0.02272272
33 -0.00000005 0.00000010 0.00000014 -10.55785602 0.00000005
34 0.23020022 0.32230086 -1.53680152 -0.00000001 1.17186222
35 -0.00000009 0.00000016 0.00000026 -20.84235332 -0.00000079
36 -0.00000032 0.00000000 0.00000001 -0.37759210 0.00000010
37 0.00000004 0.00000034 0.00000055 -24.78839015 0.00000101
38 0.00000021 0.00000011 0.00000018 -3.50811695 0.00000023
39 0.00000009 0.00000001 0.00000002 -0.32472660 -0.00000008
40 1.48555680 -0.76406754 -0.16024166 -0.00000001 -0.02572770
41 -0.20354451 0.16024166 -0.76406754 -0.00000001 -0.02717541
42 0.00000004 0.00000015 0.00000025 -15.43518604 -0.00000047
43 -8.35468292 5.73090618 1.20189627 0.00000004 -0.46602207
44 1.14472219 -1.20189625 5.73090618 0.00000004 -0.49224534
45 -0.00000020 -0.00000071 -0.00000116 68.67447023 -0.00000024
46 0.63228090 -0.39382461 -0.08259363 -0.00000000 -0.25286926
47 -0.08663237 0.08259363 -0.39382461 -0.00000000 -0.26709833
48 0.00000001 -0.00000009 -0.00000015 3.71577864 0.00000021
49 0.00000002 0.00000001 -0.00000001 -0.02723175 -0.00000012
50 -0.00000000 0.00000001 0.00000001 0.00000000 0.00000000
51 0.05635669 -0.09906502 -0.02077610 -0.00000000 0.85119118
52 0.00000003 -0.00000001 0.00000001 -0.02723175 -0.00000012
53 -0.00772175 0.02077610 -0.09906502 -0.00000000 0.89908809
54 0.00000001 0.00000002 0.00000003 -0.41248501 -0.00000023
55 -0.00000002 0.00000003 0.00000005 -2.69085659 -0.00000008
56 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
57 0.37412369 0.05949620 0.01247765 0.00000000 0.77412737
58 -0.00000003 0.00000003 0.00000004 -2.69085659 -0.00000008
59 -0.05126079 -0.01247765 0.05949620 0.00000000 0.81768787
60 0.00000000 0.00000021 0.00000035 -15.57032570 -0.00000074
61 4.38459832 -3.21534262 -0.67432761 -0.00000002 0.02151222
62 -0.26866738 0.30156847 -1.43794493 -0.00000001 0.01016191
63 0.00000005 0.00000008 0.00000015 -10.55785602 -0.00000005
64 1.96085198 -1.43794493 -0.30156848 -0.00000001 0.00962056
65 0.00000000 -0.00000001 -0.00000001 0.00000000 0.00000000
66 1.68010185 -1.53680153 -0.32230087 -0.00000001 -1.10943388
67 -0.60075852 0.67432761 -3.21534262 -0.00000002 0.02272272
68 0.00000005 0.00000010 0.00000014 -10.55785602 -0.00000005
69 -0.23020022 0.32230086 -1.53680153 -0.00000001 -1.17186222
70 0.00000009 0.00000016 0.00000026 -20.84235332 0.00000079
66 67 68 69 70
1 0.00000000 -0.32423260 2.79222396 56.39976632 -59.86981010
2 0.00000000 -2.26193823 2.25335493 -26.76322368 30.33412116
3 0.00000000 -0.45378803 0.39773509 -32.35462296 41.01100590
4 0.00000000 0.20664197 -0.39849428 -16.10044450 16.45523279
5 0.02717541 0.00000001 0.00000000 0.00000000 -0.00000000
6 -0.02572770 0.00000002 0.00000000 0.00000000 -0.00000000
7 0.00000000 -1.08032490 1.27133430 0.72241186 1.46399519
8 0.49224534 0.00000019 0.00000000 -0.00000001 0.00000001
9 -0.46602207 0.00000020 0.00000000 -0.00000001 0.00000001
10 0.00000000 -0.50479383 2.18787527 -1.18176260 -2.46775859
11 0.26709833 0.00000011 -0.00000000 0.00000000 -0.00000000
12 -0.25286926 0.00000012 -0.00000000 0.00000000 -0.00000000
13 0.00000000 0.47959022 1.82864853 -0.09373369 2.83391851
14 0.00000000 0.26290489 0.25826427 3.61343830 -3.82877819
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.89908809 0.00000037 0.00000000 0.00000000 0.00000000
17 -0.00000000 0.26290489 0.25826427 3.61343830 -3.82877819
18 -0.85119118 0.00000040 0.00000000 0.00000000 0.00000000
19 0.00000000 0.50288445 3.00937351 3.54673989 -3.01223461
20 -0.00000000 0.18038347 0.35844323 3.17636450 -3.97557249
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.81768787 0.00000034 -0.00000000 -0.00000000 0.00000000
23 0.00000000 0.18038347 0.35844323 3.17636450 -3.97557249
24 -0.77412737 0.00000036 -0.00000000 -0.00000000 0.00000000
25 0.00000000 1.69280954 2.68836630 2.62953620 -2.44330551
26 -0.02272272 -0.00000000 -0.00000000 0.00000000 -0.00000000
27 0.00962056 -0.00000000 -0.00000000 0.00000000 -0.00000000
28 -0.00000000 -0.12055849 0.14021273 0.41203327 0.84690786
29 -0.01016191 -0.00000000 -0.00000000 0.00000000 -0.00000000
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.17186222 0.00000049 -0.00000000 0.00000000 -0.00000000
32 0.02151222 -0.00000000 -0.00000000 0.00000001 -0.00000000
33 0.00000000 -0.12055849 0.14021273 0.41203327 0.84690786
34 -1.10943388 0.00000051 -0.00000000 0.00000000 -0.00000000
35 -0.00000000 1.78543471 2.47410373 -0.00430739 2.57172252
36 0.00000000 -0.32423260 -2.79222396 56.39976632 59.86981010
37 -0.00000000 -2.26193822 -2.25335493 -26.76322368 -30.33412116
38 0.00000000 -0.45378803 -0.39773509 -32.35462296 -41.01100590
39 0.00000000 0.20664197 0.39849428 -16.10044450 -16.45523279
40 -0.02717541 -0.00000001 0.00000000 -0.00000000 -0.00000000
41 0.02572770 -0.00000002 0.00000000 -0.00000000 -0.00000000
42 0.00000000 1.08032490 1.27133430 -0.72241186 1.46399519
43 -0.49224534 -0.00000019 0.00000000 0.00000001 0.00000001
44 0.46602207 -0.00000020 0.00000000 0.00000001 0.00000001
45 0.00000000 0.50479383 2.18787527 1.18176260 -2.46775859
46 -0.26709833 -0.00000011 -0.00000000 -0.00000000 -0.00000000
47 0.25286926 -0.00000012 -0.00000000 -0.00000000 -0.00000000
48 0.00000000 -0.47959022 1.82864853 0.09373369 2.83391851
49 0.00000000 0.26290489 -0.25826427 3.61343830 3.82877819
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.89908809 0.00000037 -0.00000000 0.00000000 0.00000000
52 -0.00000000 0.26290489 -0.25826427 3.61343830 3.82877819
53 -0.85119118 0.00000040 -0.00000000 0.00000000 0.00000000
54 0.00000000 0.50288445 -3.00937351 3.54673989 3.01223461
55 -0.00000000 0.18038347 -0.35844323 3.17636450 3.97557249
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.81768787 0.00000034 0.00000000 -0.00000000 0.00000000
58 0.00000000 0.18038347 -0.35844323 3.17636450 3.97557249
59 -0.77412737 0.00000036 0.00000000 -0.00000000 0.00000000
60 0.00000000 1.69280954 -2.68836630 2.62953620 2.44330551
61 0.02272272 0.00000000 -0.00000000 -0.00000000 -0.00000000
62 -0.00962056 0.00000000 -0.00000000 -0.00000000 -0.00000000
63 0.00000000 0.12055849 0.14021273 -0.41203327 0.84690786
64 0.01016191 0.00000000 -0.00000000 -0.00000000 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.17186222 -0.00000049 -0.00000000 -0.00000000 -0.00000000
67 -0.02151222 0.00000000 -0.00000000 -0.00000001 -0.00000000
68 -0.00000000 0.12055849 0.14021273 -0.41203327 0.84690786
69 1.10943388 -0.00000051 -0.00000000 -0.00000000 -0.00000000
70 0.00000000 -1.78543471 2.47410373 0.00430739 2.57172252
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.83708438
2 -0.24343477
3 0.16558634
4 0.31927324
5 0.36956485
6 0.36956485
7 0.64867576
8 0.68027221
9 0.68027221
10 0.97187698
11 1.01978088
12 1.19868976
13 1.57458361
14 1.57458361
15 1.81013250
16 1.81013250
17 1.90706077
18 2.06869696
19 2.06869696
20 2.33076565
21 2.33076565
22 2.41426657
23 2.41426657
24 2.48642520
25 2.81393059
26 3.13703708
27 3.13709802
28 3.13709802
29 3.32253005
30 4.16779263
31 4.16779263
32 4.27832139
33 4.67472851
34 4.67472851
35 4.79982974
36 5.59028872
37 5.59028872
38 5.81148235
39 5.81148235
40 6.45742153
41 6.45742153
42 7.01688836
43 7.01688836
44 7.21858506
45 7.44363156
46 7.44363156
47 7.62694726
48 7.62694726
49 7.74189715
50 7.88690940
51 7.88690940
52 8.24728851
53 8.24728851
54 8.46975121
55 8.46975121
56 8.53514780
57 9.23803091
58 9.39125755
59 9.53433182
60 9.63918961
61 9.63918961
62 9.64080158
63 9.64080158
64 11.40549812
65 11.43454890
66 11.43454890
67 11.49245133
68 14.43965637
69 23.73417192
70 25.70438867
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.09497475
2 0.16201392
3 0.23801108
4 0.44265531
5 0.44265531
6 0.49592689
7 0.74265183
8 0.74265183
9 0.74602052
10 1.04904621
11 1.06391092
12 1.30937450
13 1.65288560
14 1.65288560
15 1.85670001
16 1.85670001
17 2.00505992
18 2.13631493
19 2.13631493
20 2.38760332
21 2.38760332
22 2.45502715
23 2.45502715
24 2.55214380
25 2.88021040
26 3.17106504
27 3.17106504
28 3.20751299
29 3.37873140
30 4.22007546
31 4.22007546
32 4.33950992
33 4.72416266
34 4.72416266
35 4.85905544
36 5.62390980
37 5.62390980
38 5.85251526
39 5.85251526
40 6.48793299
41 6.48793299
42 7.06940782
43 7.06940782
44 7.25008586
45 7.47900940
46 7.47900940
47 7.65832294
48 7.65832294
49 7.79524571
50 7.93353339
51 7.93353339
52 8.28490511
53 8.28490511
54 8.51342903
55 8.51342903
56 8.57503577
57 9.29365774
58 9.45407630
59 9.59652797
60 9.68634322
61 9.68634322
62 9.68652902
63 9.68652902
64 11.41893870
65 11.47176164
66 11.47176164
67 11.53864290
68 14.47975638
69 23.74976410
70 25.72184016
Total CPU time for UHF = 1.816 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.348 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 | 0.429229 | 11.679904 |
| 2 | 0.611259 | 16.633194 |
| 3 | 0.633616 | 17.241571 |
| 4 | 0.633616 | 17.241571 |
| 5 | 0.955883 | 26.010903 |
| 6 | 0.963661 | 26.222545 |
| 7 | 0.963661 | 26.222545 |
| 8 | 1.027809 | 27.968101 |
| 9 | 1.192532 | 32.450448 |
| 10 | 1.229107 | 33.445693 |
| 11 | 1.259825 | 34.281584 |
| 12 | 1.259825 | 34.281584 |
| 13 | 1.293714 | 35.203764 |
| 14 | 1.477634 | 40.208474 |
| 15 | 1.516190 | 41.257642 |
| 16 | 1.532507 | 41.701648 |
| 17 | 1.532507 | 41.701648 |
| 18 | 1.830944 | 49.822524 |
| 19 | 1.830944 | 49.822524 |
| 20 | 1.861643 | 50.657898 |
-------------------------------------------------------------
*** 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| -22.778226 -2.584395| 1.005059 -1.907111| 0.908718 0.948981| -21.864911 -4.394208|
| 2| -6.624197 4.408623| -0.142778 -0.570425| 0.965252 0.976330| -6.762014 3.851700|
| 3| 4.505834 6.476611| -0.189809 -0.872701| 0.991396 0.957952| 4.317658 5.640606|
| 4| 8.687867 12.045265| -0.298506 -0.943642| 0.983337 0.963996| 8.394335 11.135598|
| 5| 10.056372 12.045265| -0.631588 -0.943642| 0.976705 0.963996| 9.439497 11.135598|
| 6| 10.056372 13.494858| -0.631588 -1.662234| 0.976705 0.928201| 9.439497 11.951972|
| 7| 17.651367 20.208586| -0.550845 -0.751166| 0.973579 0.934327| 17.115076 19.506750|
| 8| 18.511150 20.208586| -0.601533 -0.751166| 0.941304 0.934327| 17.944924 19.506750|
| 9| 18.511150 20.300252| -0.601533 -1.005796| 0.941304 0.924782| 17.944924 19.370111|
| 10| 26.446120 28.546001| -0.855674 -1.141838| 0.932075 0.844906| 25.648567 27.581255|
| 11| 27.749651 28.950491| -0.802632 -1.406313| 0.567864 0.411546| 27.293866 28.371728|
| 12| 32.618010 35.629895| -0.896755 -1.437589| 0.861422 0.773450| 31.845525 34.517992|
| 13| 42.846603 44.977308| -0.963483 -1.115228| 0.867931 0.838899| 42.010366 44.041745|
| 14| 42.846603 44.977308| -0.963483 -1.115228| 0.867931 0.838899| 42.010366 44.041745|
| 15| 49.256214 50.523381| -0.369609 -0.375046| 0.836236 0.805084| 48.947134 50.221437|
| 16| 49.256214 50.523381| -0.369609 -0.375046| 0.836236 0.805084| 48.947134 50.221437|
| 17| 51.893767 54.560459| -1.576862 -2.182644| 0.753423 0.430342| 50.705722 53.621175|
| 18| 56.292112 58.132090| -1.454115 -1.569536| 0.822744 0.807706| 55.095747 56.864367|
| 19| 56.292112 58.132090| -1.454115 -1.569536| 0.822744 0.807706| 55.095747 56.864367|
| 20| 63.423364 64.969995| -1.118748 -1.192376| 0.912832 0.877633| 62.402134 63.923527|
| 21| 63.423364 64.969995| -1.118748 -1.192376| 0.912832 0.877633| 62.402134 63.923527|
| 22| 65.695540 66.804692| -1.017106 -1.045042| 0.914907 0.908165| 64.764982 65.855621|
| 23| 65.695540 66.804692| -1.017106 -1.045042| 0.914907 0.908165| 64.764982 65.855621|
| 24| 67.659076 69.447370| -2.636415 -1.214928| 0.192575 0.344256| 67.151369 69.029124|
| 25| 76.570951 78.374517| -9.248667 -6.717992| 0.066073 0.134569| 75.959866 77.470481|
| 26| 85.363127 86.289075| -1.450681 -1.508110| 0.281570 0.314233| 84.954659 85.815176|
| 27| 85.364785 86.289075| -1.802102 -1.508110| 0.718949 0.314233| 84.069167 85.815176|
| 28| 85.364785 87.280874| -1.802102 -0.790554| 0.718949 0.175385| 84.069167 87.142223|
| 29| 90.410648 91.939964| -2.232223 -3.930495| 0.430003 0.121221| 89.450785 91.463505|
| 30| 113.411414 114.834102| 0.475797 0.458685| 0.222414 0.090340| 113.517238 114.875540|
| 31| 113.411414 114.834102| 0.475797 0.458685| 0.222414 0.090340| 113.517238 114.875540|
| 32| 116.419055 118.084080| -1.711438 -1.742935| 0.528402 0.629072| 115.514728 116.987648|
| 33| 127.205842 128.551014| -1.079659 -1.135976| 0.799751 0.680458| 126.342384 127.778030|
| 34| 127.205842 128.551014| -1.079659 -1.135976| 0.799751 0.680458| 126.342384 127.778030|
| 35| 130.610020 132.221633| -1.195657 -1.166700| 0.738350 0.692926| 129.727207 131.413196|
| 36| 152.119504 153.034381| -0.726607 -0.740915| 0.907216 0.902035| 151.460315 152.366049|
| 37| 152.119504 153.034381| -0.726607 -0.740915| 0.907216 0.902035| 151.460315 152.366049|
| 38| 158.138489 159.255052| -1.135041 -1.163355| 0.847016 0.839822| 157.177092 158.278041|
| 39| 158.138489 159.255052| -1.135041 -1.163355| 0.847016 0.839822| 157.177092 158.278041|
| 40| 175.715390 176.545649| -1.583478 -1.589440| 0.517117 0.392888| 174.896547 175.921177|
| 41| 175.715390 176.545649| -1.583478 -1.589440| 0.517117 0.392888| 174.896547 175.921177|
| 42| 190.939258 192.368385| 0.024420 0.801410| 0.327448 0.168361| 190.947254 192.503311|
| 43| 190.939258 192.368385| 0.024420 0.801410| 0.327448 0.168361| 190.947254 192.503311|
| 44| 196.427705 197.284885| -1.108586 -1.068972| 0.883378 0.855826| 195.448405 196.370030|
| 45| 202.551532 203.514212| -3.347291 -2.366091| 0.120807 0.250989| 202.147156 202.920349|
| 46| 202.551532 203.514212| -3.347291 -2.366091| 0.120807 0.250989| 202.147156 202.920349|
| 47| 207.539806 208.393582| -1.387067 -1.288697| 0.716826 0.766449| 206.545520 207.405861|
| 48| 207.539806 208.393582| -1.387067 -1.288697| 0.716826 0.766449| 206.545520 207.405861|
| 49| 210.667752 212.119440| -1.779182 -1.829584| 0.817540 0.810368| 209.213200 210.636803|
| 50| 214.613736 215.882440| -2.660130 -2.815658| 0.605111 0.530242| 213.004064 214.389461|
| 51| 214.613736 215.882440| -2.660130 -2.815658| 0.605111 0.530242| 213.004064 214.389461|
| 52| 224.420151 225.443751| -3.783800 -4.005590| 0.345835 0.236220| 223.111582 224.497552|
| 53| 224.420151 225.443751| -3.783800 -4.005590| 0.345835 0.236220| 223.111582 224.497552|
| 54| 230.473670 231.662204| -2.760464 -2.860867| 0.669341 0.637114| 228.625978 229.839504|
| 55| 230.473670 231.662204| -2.760464 -2.860867| 0.669341 0.637114| 228.625978 229.839504|
| 56| 232.253201 233.338608| 0.319025 0.539221| 0.269610 0.223077| 232.339214 233.458896|
| 57| 251.379625 252.893308| -2.303658 -2.390735| 0.893067 0.887003| 249.322304 250.772719|
| 58| 255.549134 257.258520| -2.997281 -2.992544| 0.603147 0.601623| 253.741333 255.458136|
| 59| 259.442384 261.134827| -3.140537 -3.127099| 0.791595 0.676032| 256.956351 259.020808|
| 60| 262.295709 263.578824| -3.304674 -2.191996| 0.183100 0.812439| 261.690625 261.797961|
| 61| 262.295709 263.578824| -3.304674 -2.191996| 0.183100 0.812439| 261.690625 261.797961|
| 62| 262.339573 263.583880| -2.101300 -0.589776| 0.790199 0.107334| 260.679129 263.520577|
| 63| 262.339573 263.583880| -2.101300 -0.589776| 0.790199 0.107334| 260.679129 263.520577|
| 64| 310.359412 310.725149| -0.130134 -0.500651| 0.425958 0.828269| 310.303980 310.310475|
| 65| 311.149924 312.162534| -1.781871 -1.724595| 0.711190 0.716500| 309.882674 310.926861|
| 66| 311.149924 312.162534| -1.781871 -1.724595| 0.711190 0.716500| 309.882674 310.926861|
| 67| 312.725529 313.982466| 0.966003 1.944293| 0.249932 0.187899| 312.966964 314.347797|
| 68| 392.923063 394.014240| -1.002046 -0.622217| 0.550730 0.381934| 392.371206 393.776595|
| 69| 645.839714 646.263999| -1.351991 -1.358548| 0.935504 0.945252| 644.574921 644.979828|
| 70| 699.452042 699.926922| -2.933692 -2.964240| 0.584326 0.581189| 697.737809 698.204138|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -4.394208 eV
UG0W0 HOMO-LUMO gap : -4.394208 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.857906 au
RPA@UG0W0 correlation energy: -0.031353 au
GM@UG0W0 total energy : -0.885650 au
GM@UG0W0 correlation energy: -0.059097 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.315396 | -8.582368 |
| 2 | 0.022585 | 0.614560 |
| 3 | 0.144780 | 3.939673 |
| 4 | 0.182205 | 4.958039 |
| 5 | 0.319678 | 8.698869 |
| 6 | 0.319678 | 8.698869 |
| 7 | 0.370447 | 10.080376 |
| 8 | 0.570705 | 15.529665 |
| 9 | 0.624450 | 16.992161 |
| 10 | 0.624450 | 16.992161 |
| 11 | 0.660869 | 17.983164 |
| 12 | 0.703652 | 19.147349 |
| 13 | 0.821115 | 22.343676 |
| 14 | 0.821115 | 22.343676 |
| 15 | 0.877477 | 23.877358 |
| 16 | 0.933943 | 25.413896 |
| 17 | 0.960950 | 26.148778 |
| 18 | 1.155021 | 31.429728 |
| 19 | 1.169334 | 31.819198 |
| 20 | 1.169334 | 31.819198 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -8.582368 eV f = 0.0000 <S**2> = 0.0279
-------------------------------------------------------------
2A -> 1B = 0.984816
2A -> 3B = 0.139936
-------------------------------------------------------------
Excitation n. 2: 0.614560 eV f = 0.0000 <S**2> = 1.9954
-------------------------------------------------------------
1A -> 1B = 0.672613
1A -> 3B = 0.155892
2A -> 2B = -0.638140
2A -> 6B = -0.330989
-------------------------------------------------------------
Excitation n. 3: 3.939673 eV f = 0.0000 <S**2> = 0.1501
-------------------------------------------------------------
1A -> 1B = 0.650832
1A -> 3B = 0.180971
2A -> 2B = 0.731382
-------------------------------------------------------------
Excitation n. 4: 4.958039 eV f = 0.0000 <S**2> = 0.9803
-------------------------------------------------------------
2A -> 1B = -0.144533
2A -> 3B = 0.983614
-------------------------------------------------------------
Excitation n. 5: 8.698869 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.996945
-------------------------------------------------------------
Excitation n. 6: 8.698869 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = -0.996945
-------------------------------------------------------------
Excitation n. 7: 10.080376 eV f = 0.0000 <S**2> = 0.8698
-------------------------------------------------------------
1A -> 1B = 0.248855
2A -> 2B = -0.233376
2A -> 6B = 0.935655
-------------------------------------------------------------
Excitation n. 8: 15.529665 eV f = 0.0000 <S**2> = 0.5251
-------------------------------------------------------------
1A -> 2B = 0.613926
1A -> 6B = 0.312314
2A -> 9B = -0.717676
-------------------------------------------------------------
Excitation n. 9: 16.992161 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.253962
2A -> 7B = 0.965813
-------------------------------------------------------------
Excitation n. 10: 16.992161 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.253962
2A -> 8B = -0.965813
-------------------------------------------------------------
Excitation n. 11: 17.983164 eV f = 0.0000 <S**2> = 0.4949
-------------------------------------------------------------
1A -> 2B = 0.673758
1A -> 6B = 0.247383
2A -> 9B = 0.688475
-------------------------------------------------------------
Excitation n. 12: 19.147349 eV f = 0.0000 <S**2> = 1.0008
-------------------------------------------------------------
1A -> 1B = 0.241426
1A -> 3B = -0.952864
1A -> 10B = -0.124142
-------------------------------------------------------------
Excitation n. 13: 22.343676 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.962251
2A -> 7B = 0.255936
-------------------------------------------------------------
Excitation n. 14: 22.343676 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.962251
2A -> 8B = -0.255936
-------------------------------------------------------------
Excitation n. 15: 23.877358 eV f = 0.0000 <S**2> = 0.9869
-------------------------------------------------------------
1A -> 2B = 0.403441
1A -> 6B = -0.868516
1A -> 12B = -0.140642
2A -> 10B = 0.217885
-------------------------------------------------------------
Excitation n. 16: 25.413896 eV f = 0.0000 <S**2> = 0.9888
-------------------------------------------------------------
1A -> 6B = 0.227644
2A -> 10B = 0.968670
-------------------------------------------------------------
Excitation n. 17: 26.148778 eV f = 0.0000 <S**2> = 0.9969
-------------------------------------------------------------
1A -> 9B = -0.207712
2A -> 11B = -0.972890
-------------------------------------------------------------
Excitation n. 18: 31.429728 eV f = 0.0000 <S**2> = 0.9907
-------------------------------------------------------------
1A -> 3B = 0.124456
1A -> 9B = 0.366848
1A -> 10B = -0.151167
2A -> 11B = -0.148382
2A -> 12B = 0.893753
-------------------------------------------------------------
Excitation n. 19: 31.819198 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = -0.995572
-------------------------------------------------------------
Excitation n. 20: 31.819198 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.995572
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 = -0.8265531995
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.484 seconds
Total CPU time for QuAcK = 18.814 seconds
Reference in New Issue Copy Permalink