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sfBSE/output/H2/SF-BSE/h2_sf_bse_12.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000114 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.543657 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 1.9842124317
------------------
Nuclear repulsion energy = 0.5039782959
------------------
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 = 1.165 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8643005402 | -0.7317351523 | 1.000000 |
| 2 | -0.8873909734 | -0.6807063604 | 0.016297 |
| 3 | -0.8899217642 | -0.6636495700 | 0.004749 |
| 4 | -0.8903124160 | -0.6577383991 | 0.002575 |
| 5 | -0.8903933601 | -0.6555906551 | 0.001389 |
| 6 | -0.8904132279 | -0.6547730023 | 0.000748 |
| 7 | -0.8904184996 | -0.6544487571 | 0.000402 |
| 8 | -0.8904199488 | -0.6543158671 | 0.000216 |
| 9 | -0.8904203544 | -0.6542600131 | 0.000116 |
| 10 | -0.8904204691 | -0.6542360990 | 0.000062 |
| 11 | -0.8904205018 | -0.6542257239 | 0.000034 |
| 12 | -0.8904205111 | -0.6542211810 | 0.000018 |
| 13 | -0.8904205138 | -0.6542191791 | 0.000010 |
| 14 | -0.8904205146 | -0.6542182930 | 0.000005 |
| 15 | -0.8904205148 | -0.6542178998 | 0.000003 |
| 16 | -0.8904205149 | -0.6542177248 | 0.000002 |
| 17 | -0.8904205149 | -0.6542176469 | 0.000001 |
| 18 | -0.8904205149 | -0.6542176122 | 0.000000 |
| 19 | -0.8904205149 | -0.6542175967 | 0.000000 |
| 20 | -0.8904205149 | -0.6542175898 | 0.000000 |
| 21 | -0.8904205149 | -0.6542175867 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7496778699 au
One-electron a energy: -1.7496778699 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1599218746 au
Kinetic a energy: 1.1599218746 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.9095997445 au
Potential a energy: -2.9095997445 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3552790591 au
Two-electron aa energy: 0.3552790591 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0094966458 au
Hartree aa energy: 1.0094966458 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6542175867 au
Exchange a energy: -0.6542175867 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3943988108 au
Nuclear repulsion: 0.5039782959 au
UHF energy: -0.8904205149 au
-------------------------------------------------
UHF HOMO a energy: -8.104623 eV
UHF LUMO a energy: 5.138472 eV
UHF HOMOa-LUMOa gap: 13.243095 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -1.316673 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 0.79495546 -0.70526015 0.07172924 -0.13147326 0.00000028
2 -0.00159683 -0.01985332 0.16014752 0.26660073 -0.00000020
3 -0.10608543 -0.08260997 -1.52590796 -1.73130014 0.00000115
4 -0.15630685 -0.52576501 1.09763791 3.01756054 -0.00000164
5 -0.00000001 0.00000006 0.00000000 0.00000012 0.25404745
6 -0.00000001 0.00000010 0.00000001 0.00000021 0.35461392
7 -0.00620163 0.00433643 -0.01310258 0.09785331 -0.00000007
8 0.00000002 -0.00000020 -0.00000002 -0.00000044 -0.90412892
9 0.00000004 -0.00000034 -0.00000003 -0.00000074 -1.26203474
10 0.04596071 0.00518688 0.02170101 -0.30437408 0.00000021
11 -0.00000004 0.00000015 0.00000000 0.00000025 0.48747845
12 -0.00000007 0.00000025 0.00000001 0.00000041 0.68045024
13 -0.00827401 0.01634687 -0.03422998 0.39958387 -0.00000032
14 0.00057306 -0.00055057 0.01465480 0.01186866 -0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00217256
17 0.00057306 -0.00055057 0.01465480 0.01186866 -0.00000001
18 0.00000000 0.00000000 -0.00000000 0.00000000 0.00303258
19 0.00235493 -0.00038527 0.01514249 0.02119101 -0.00000001
20 0.00337130 -0.00521316 0.18142142 0.18119055 -0.00000012
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00000000 0.00000000 0.00000000 0.00000000 0.00003090
23 0.00337130 -0.00521316 0.18142142 0.18119055 -0.00000012
24 -0.00000000 0.00000000 0.00000000 0.00000000 0.00004313
25 0.00709747 -0.01068489 0.15892363 0.30853019 -0.00000021
26 -0.00000001 0.00000009 0.00000001 0.00000018 0.36766908
27 -0.00000001 0.00000006 0.00000001 0.00000013 0.22951605
28 -0.00623868 0.00059342 -0.00585626 0.06118849 -0.00000004
29 -0.00000000 0.00000004 0.00000000 0.00000008 0.16442661
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000000 0.00000004 0.00000000 0.00000008 0.16655682
32 -0.00000002 0.00000014 0.00000001 0.00000030 0.51321349
33 -0.00623868 0.00059342 -0.00585626 0.06118849 -0.00000004
34 -0.00000001 0.00000007 0.00000001 0.00000014 0.23248951
35 -0.01277136 -0.00109457 -0.01569498 0.18384639 -0.00000013
36 0.79495546 0.70526015 0.07172924 0.13147326 -0.00000028
37 -0.00159683 0.01985332 0.16014752 -0.26660073 0.00000020
38 -0.10608543 0.08260997 -1.52590796 1.73130014 -0.00000115
39 -0.15630685 0.52576501 1.09763791 -3.01756054 0.00000164
40 0.00000001 0.00000006 -0.00000000 0.00000012 0.25404745
41 0.00000001 0.00000010 -0.00000001 0.00000021 0.35461392
42 0.00620163 0.00433643 0.01310258 0.09785331 -0.00000007
43 -0.00000002 -0.00000020 0.00000002 -0.00000044 -0.90412892
44 -0.00000004 -0.00000034 0.00000003 -0.00000074 -1.26203474
45 -0.04596071 0.00518688 -0.02170101 -0.30437408 0.00000021
46 0.00000004 0.00000015 -0.00000000 0.00000025 0.48747845
47 0.00000007 0.00000025 -0.00000001 0.00000041 0.68045024
48 0.00827401 0.01634687 0.03422998 0.39958387 -0.00000032
49 0.00057306 0.00055057 0.01465480 -0.01186866 0.00000001
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00217256
52 0.00057306 0.00055057 0.01465480 -0.01186866 0.00000001
53 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00303258
54 0.00235493 0.00038527 0.01514249 -0.02119101 0.00000001
55 0.00337130 0.00521316 0.18142142 -0.18119055 0.00000012
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
57 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00003090
58 0.00337130 0.00521316 0.18142142 -0.18119055 0.00000012
59 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00004313
60 0.00709747 0.01068489 0.15892363 -0.30853019 0.00000021
61 0.00000001 0.00000009 -0.00000001 0.00000018 0.36766908
62 0.00000001 0.00000006 -0.00000001 0.00000013 0.22951605
63 0.00623868 0.00059342 0.00585626 0.06118849 -0.00000004
64 0.00000000 0.00000004 -0.00000000 0.00000008 0.16442661
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000004 -0.00000000 0.00000008 0.16655682
67 0.00000002 0.00000014 -0.00000001 0.00000030 0.51321349
68 0.00623868 0.00059342 0.00585626 0.06118849 -0.00000004
69 0.00000001 0.00000007 -0.00000001 0.00000014 0.23248951
70 0.01277136 -0.00109457 0.01569498 0.18384639 -0.00000013
6 7 8 9 10
1 0.00000002 0.14623501 0.00000002 0.00000001 0.48024977
2 -0.00000002 0.06765396 -0.00000001 -0.00000001 0.26040116
3 0.00000010 -1.07375529 0.00000017 0.00000017 5.31645014
4 -0.00000014 0.43806808 -0.00000008 -0.00000008 1.23220721
5 -0.35461392 0.00000007 0.58672127 -0.15770452 0.00000002
6 0.25404745 0.00000011 0.15770452 0.58672127 0.00000004
7 -0.00000001 0.59323600 -0.00000011 -0.00000011 0.39849402
8 1.26203474 -0.00000024 -2.14445844 0.57640794 -0.00000009
9 -0.90412892 -0.00000041 -0.57640794 -2.14445844 -0.00000014
10 0.00000002 -2.10920328 0.00000039 0.00000038 -1.27016603
11 -0.68045024 0.00000019 1.56474116 -0.42058602 0.00000002
12 0.48747845 0.00000032 0.42058602 1.56474116 0.00000004
13 -0.00000003 1.29101622 -0.00000023 -0.00000022 4.81167643
14 -0.00000000 0.00664522 -0.00000000 -0.00000000 0.01308446
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00303258 -0.00000000 -0.00830505 0.00223231 0.00000000
17 -0.00000000 0.00664522 -0.00000000 -0.00000000 0.01308446
18 0.00217256 -0.00000000 -0.00223231 -0.00830505 -0.00000000
19 -0.00000000 -0.00834790 0.00000000 0.00000000 0.00594981
20 -0.00000001 0.03831473 -0.00000000 0.00000000 -0.06693322
21 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
22 -0.00004313 0.00000001 0.03882011 -0.01043444 -0.00000000
23 -0.00000001 0.03831473 -0.00000000 -0.00000001 -0.06693322
24 0.00003090 0.00000002 0.01043444 0.03882011 -0.00000000
25 -0.00000002 0.09199665 -0.00000002 -0.00000002 0.79124649
26 -0.51321349 0.00000010 0.84791394 -0.22791038 0.00000003
27 0.16442661 0.00000007 0.10192462 0.37919864 0.00000003
28 -0.00000000 0.38668050 -0.00000007 -0.00000007 0.24549234
29 -0.22951605 0.00000004 0.37919864 -0.10192462 0.00000002
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
31 -0.23248951 0.00000004 0.38535602 -0.10357966 0.00000001
32 0.36766908 0.00000016 0.22791038 0.84791394 0.00000006
33 -0.00000000 0.38668050 -0.00000007 -0.00000007 0.24549234
34 0.16655682 0.00000007 0.10357966 0.38535602 0.00000003
35 -0.00000001 0.84831101 -0.00000016 -0.00000015 0.74739836
36 -0.00000002 0.14623501 0.00000002 0.00000001 -0.48024977
37 0.00000002 0.06765396 -0.00000001 -0.00000001 -0.26040116
38 -0.00000010 -1.07375529 0.00000017 0.00000017 -5.31645014
39 0.00000014 0.43806808 -0.00000008 -0.00000008 -1.23220721
40 -0.35461392 -0.00000007 -0.58672127 0.15770452 0.00000002
41 0.25404745 -0.00000011 -0.15770452 -0.58672127 0.00000004
42 -0.00000001 -0.59323600 0.00000011 0.00000011 0.39849402
43 1.26203474 0.00000024 2.14445844 -0.57640794 -0.00000009
44 -0.90412892 0.00000041 0.57640794 2.14445844 -0.00000014
45 0.00000002 2.10920328 -0.00000039 -0.00000038 -1.27016603
46 -0.68045024 -0.00000019 -1.56474116 0.42058602 0.00000002
47 0.48747845 -0.00000032 -0.42058602 -1.56474116 0.00000004
48 -0.00000003 -1.29101622 0.00000023 0.00000022 4.81167643
49 0.00000000 0.00664522 -0.00000000 -0.00000000 -0.01308446
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00303258 -0.00000000 -0.00830505 0.00223231 0.00000000
52 0.00000000 0.00664522 -0.00000000 -0.00000000 -0.01308446
53 -0.00217256 -0.00000000 -0.00223231 -0.00830505 0.00000000
54 0.00000000 -0.00834790 0.00000000 0.00000000 -0.00594981
55 0.00000001 0.03831473 -0.00000000 0.00000000 0.06693322
56 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
57 0.00004313 0.00000001 0.03882011 -0.01043444 0.00000000
58 0.00000001 0.03831473 -0.00000000 -0.00000001 0.06693322
59 -0.00003090 0.00000002 0.01043444 0.03882011 0.00000000
60 0.00000002 0.09199665 -0.00000002 -0.00000002 -0.79124649
61 -0.51321349 -0.00000010 -0.84791394 0.22791038 0.00000003
62 0.16442661 -0.00000007 -0.10192462 -0.37919864 0.00000003
63 -0.00000000 -0.38668050 0.00000007 0.00000007 0.24549234
64 -0.22951605 -0.00000004 -0.37919864 0.10192462 0.00000002
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.23248951 -0.00000004 -0.38535602 0.10357966 0.00000001
67 0.36766908 -0.00000016 -0.22791038 -0.84791394 0.00000006
68 -0.00000000 -0.38668050 0.00000007 0.00000007 0.24549234
69 0.16655682 -0.00000007 -0.10357966 -0.38535602 0.00000003
70 -0.00000001 -0.84831101 0.00000016 0.00000015 0.74739836
11 12 13 14 15
1 -1.87623893 -1.81449984 0.00000003 0.00000004 -0.44942941
2 -0.94717078 -1.34649868 0.00000001 0.00000001 -0.32433012
3 4.33202821 8.88603609 0.00000002 0.00000002 1.31219403
4 -0.33408950 -1.10109132 0.00000002 0.00000002 -0.18096717
5 -0.00000000 -0.00000001 -1.37920943 0.22923970 0.00000002
6 -0.00000001 -0.00000002 -0.22923970 -1.37920943 0.00000004
7 0.23729007 -0.05510487 0.00000001 0.00000001 -1.50664111
8 0.00000001 0.00000005 5.22650990 -0.86870313 -0.00000008
9 0.00000002 0.00000008 0.86870313 5.22650990 -0.00000014
10 -0.89681274 0.16565324 -0.00000004 -0.00000005 5.72369823
11 0.00000001 -0.00000002 -0.97843743 0.16262701 0.00000002
12 0.00000001 -0.00000003 -0.16262701 -0.97843743 0.00000003
13 0.34011063 2.15946404 0.00000006 0.00000007 -1.38103860
14 -0.03878243 -0.02191538 0.00000000 0.00000000 -0.01219407
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00000000 0.00000000 -0.02016659 0.00335191 0.00000000
17 -0.03878243 -0.02191538 0.00000000 0.00000000 -0.01219407
18 -0.00000000 0.00000000 -0.00335191 -0.02016659 0.00000000
19 -0.05170839 -0.05868655 0.00000000 0.00000000 0.03320053
20 -0.70280441 -0.81087404 0.00000001 0.00000001 -0.09880390
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.11708773 -0.01946126 0.00000001
23 -0.70280441 -0.81087404 0.00000001 0.00000002 -0.09880390
24 0.00000000 0.00000000 0.01946126 0.11708773 0.00000001
25 -0.62223156 -0.64958553 0.00000002 0.00000003 -0.27416936
26 -0.00000001 -0.00000002 -2.03694247 0.33856213 0.00000003
27 -0.00000001 -0.00000002 -0.15140959 -0.91094837 0.00000002
28 0.15420129 -0.03992508 0.00000001 0.00000001 -1.00200329
29 -0.00000000 -0.00000001 -0.91094837 0.15140959 0.00000001
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000000 -0.00000001 -0.92408810 0.15359355 0.00000001
32 -0.00000001 -0.00000004 -0.33856213 -2.03694247 0.00000006
33 0.15420129 -0.03992508 0.00000001 0.00000001 -1.00200329
34 -0.00000000 -0.00000002 -0.15359355 -0.92408810 0.00000002
35 0.34937154 -0.12076194 0.00000002 0.00000003 -2.20962943
36 -1.87623893 1.81449984 -0.00000003 -0.00000004 -0.44942941
37 -0.94717078 1.34649868 -0.00000001 -0.00000001 -0.32433012
38 4.33202821 -8.88603609 -0.00000002 -0.00000002 1.31219403
39 -0.33408950 1.10109132 -0.00000002 -0.00000002 -0.18096717
40 0.00000000 -0.00000001 -1.37920943 0.22923970 -0.00000002
41 0.00000001 -0.00000002 -0.22923970 -1.37920943 -0.00000004
42 -0.23729007 -0.05510487 0.00000001 0.00000001 1.50664111
43 -0.00000001 0.00000005 5.22650990 -0.86870313 0.00000008
44 -0.00000002 0.00000008 0.86870313 5.22650990 0.00000014
45 0.89681274 0.16565324 -0.00000004 -0.00000005 -5.72369823
46 -0.00000001 -0.00000002 -0.97843743 0.16262701 -0.00000002
47 -0.00000001 -0.00000003 -0.16262701 -0.97843743 -0.00000003
48 -0.34011063 2.15946404 0.00000006 0.00000007 1.38103860
49 -0.03878243 0.02191538 -0.00000000 -0.00000000 -0.01219407
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
51 -0.00000000 -0.00000000 0.02016659 -0.00335191 0.00000000
52 -0.03878243 0.02191538 -0.00000000 -0.00000000 -0.01219407
53 -0.00000000 -0.00000000 0.00335191 0.02016659 0.00000000
54 -0.05170839 0.05868655 -0.00000000 -0.00000000 0.03320053
55 -0.70280441 0.81087404 -0.00000001 -0.00000001 -0.09880390
56 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
57 0.00000000 -0.00000000 -0.11708773 0.01946126 0.00000001
58 -0.70280441 0.81087404 -0.00000001 -0.00000002 -0.09880390
59 0.00000000 -0.00000000 -0.01946126 -0.11708773 0.00000001
60 -0.62223156 0.64958553 -0.00000002 -0.00000003 -0.27416936
61 0.00000001 -0.00000002 -2.03694247 0.33856213 -0.00000003
62 0.00000001 -0.00000002 -0.15140959 -0.91094837 -0.00000002
63 -0.15420129 -0.03992508 0.00000001 0.00000001 1.00200329
64 0.00000000 -0.00000001 -0.91094837 0.15140959 -0.00000001
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.00000001 -0.92408810 0.15359355 -0.00000001
67 0.00000001 -0.00000004 -0.33856213 -2.03694247 -0.00000006
68 -0.15420129 -0.03992508 0.00000001 0.00000001 1.00200329
69 0.00000000 -0.00000002 -0.15359355 -0.92408810 -0.00000002
70 -0.34937154 -0.12076194 0.00000002 0.00000003 2.20962943
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
2 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.00000002 0.00000002 0.00000003
4 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000003
5 -0.00000001 -0.00000001 -1.66175977 -0.12472869 -0.60766492
6 0.00000001 -0.00000001 -0.12472869 1.66175977 -0.04954287
7 0.00000000 0.00000000 -0.00000002 0.00000003 0.00000004
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.61093292 -0.41823779 -0.00354406 -0.00000042 -0.00000005
2 -0.02552137 -0.10983029 0.23888130 0.00000096 0.00000012
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6 7 8 9 10
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34 0.00000067 -0.00000095 -0.14624128 -0.40139654 0.00000002
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39 -2.41041155 0.37379835 0.00000017 -0.00000092 0.89903493
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63 0.07701848 -0.43421197 -0.00000021 0.00000112 -0.23647382
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67 0.00000149 0.00000209 0.32123744 0.88171816 0.00000003
68 0.07701848 -0.43421197 -0.00000021 0.00000112 -0.23647382
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11 12 13 14 15
1 -1.95190696 -1.93962890 -0.00000009 -0.00000013 0.00000000
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37 -4.58739641 0.47201438 0.00000008 -0.00000006 1.18563586
38 -3.67459830 -2.11825465 0.00000007 -0.00000005 7.06789516
39 -0.36184838 -0.67271886 0.00000003 -0.00000003 1.91374228
40 -0.00000001 0.00000001 -1.07896260 -0.42514955 -0.00000001
41 -0.00000001 0.00000002 -0.42514955 1.07896260 -0.00000002
42 -4.70127305 -1.73126598 -0.00000009 0.00000007 -0.11415425
43 0.00000003 -0.00000009 5.38541700 2.12204538 0.00000012
44 0.00000006 -0.00000016 2.12204538 -5.38541700 0.00000020
45 17.84601612 6.02642097 0.00000037 -0.00000029 -0.20726854
46 -0.00000000 0.00000001 -0.37410212 -0.14740951 -0.00000001
47 -0.00000000 0.00000002 -0.14740951 0.37410212 -0.00000001
48 2.90378242 0.02627195 -0.00000001 0.00000001 -0.41924397
49 -0.18718288 -0.39366100 -0.00000001 0.00000000 0.58969169
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51 -0.00000002 0.00000002 -0.50117310 -0.19747998 -0.00000000
52 -0.18718288 -0.39366100 -0.00000001 0.00000001 0.58969169
53 -0.00000004 0.00000003 -0.19747998 0.50117310 -0.00000000
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55 -0.05637046 0.63597883 0.00000000 -0.00000000 -0.86013958
56 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
57 0.00000001 0.00000000 -0.43576436 -0.17170662 0.00000000
58 -0.05637046 0.63597883 0.00000000 -0.00000000 -0.86013958
59 0.00000002 0.00000001 -0.17170662 0.43576436 0.00000000
60 -6.13429913 -1.12077229 -0.00000006 0.00000004 -0.95838846
61 -0.00000001 0.00000006 -2.97626215 -1.17275289 -0.00000007
62 -0.00000001 0.00000004 -0.52447104 1.33102490 -0.00000005
63 -2.79465254 -1.91989281 -0.00000011 0.00000008 0.26496904
64 -0.00000001 0.00000002 -1.33102490 -0.52447104 -0.00000003
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
66 -0.00000001 0.00000000 -0.35251877 -0.13890490 -0.00000003
67 -0.00000002 0.00000009 -1.17275289 2.97626215 -0.00000011
68 -2.79465254 -1.91989281 -0.00000011 0.00000009 0.26496904
69 -0.00000002 0.00000000 -0.13890490 0.35251877 -0.00000005
70 -4.17116355 -2.43357651 -0.00000017 0.00000013 0.81379413
61 62 63 64 65
1 -9.27051555 -0.00000033 0.00000016 -1.19906230 -0.00000020
2 2.43455844 -0.00000016 0.00000008 -4.65208881 0.00000008
3 5.94989670 0.00000020 -0.00000010 -0.04386624 0.00000014
4 2.52412070 0.00000008 -0.00000004 0.38997840 0.00000005
5 -0.00000002 -0.74305649 -0.48603157 0.00000002 0.58647669
6 -0.00000004 -0.48603157 0.74305649 0.00000003 0.33323387
7 0.88017323 0.00000024 -0.00000012 6.48711351 0.00000001
8 0.00000012 5.10404179 3.33854215 -0.00000012 -4.24811406
9 0.00000020 3.33854215 -5.10404179 -0.00000020 -2.41376257
10 -3.90841096 -0.00000099 0.00000049 -27.73627298 0.00000004
11 -0.00000001 -0.34628050 -0.22650129 0.00000001 0.45072778
12 -0.00000002 -0.22650129 0.34628050 0.00000001 0.25610184
13 0.21731357 -0.00000004 0.00000002 -0.62892484 -0.00000001
14 0.42435068 0.00000003 -0.00000002 0.20931958 0.00000000
15 0.00000000 -0.00000001 -0.00000000 0.00000000 0.00000001
16 0.00000001 0.06808741 0.04453582 -0.00000000 0.33289892
17 0.42435068 0.00000003 -0.00000001 0.20931958 0.00000000
18 0.00000001 0.04453582 -0.06808741 -0.00000000 0.18915192
19 0.37070477 0.00000000 -0.00000000 0.26105066 0.00000001
20 -0.55811707 -0.00000004 0.00000002 -0.47682723 -0.00000001
21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000000
22 0.00000000 -0.04044376 -0.02645417 0.00000000 0.26001959
23 -0.55811707 -0.00000004 0.00000002 -0.47682723 -0.00000001
24 0.00000001 -0.02645417 0.04044376 0.00000000 0.14774216
25 -0.89230517 -0.00000027 0.00000013 -5.69120372 -0.00000004
26 -0.00000006 -2.90790432 -1.90205362 0.00000007 2.28342804
27 -0.00000005 -0.85062424 1.30045435 0.00000005 0.58023070
28 1.11342805 0.00000017 -0.00000009 5.20062154 -0.00000000
29 -0.00000003 -1.30045435 -0.85062424 0.00000003 1.02118006
30 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
31 -0.00000002 -1.26766547 -0.82917711 0.00000003 1.68132729
32 -0.00000011 -1.90205362 2.90790432 0.00000011 1.29743530
33 1.11342805 0.00000017 -0.00000008 5.20062154 -0.00000000
34 -0.00000003 -0.82917711 1.26766547 0.00000005 0.95532390
35 1.84761583 0.00000029 -0.00000014 9.66439235 -0.00000005
36 -9.27051555 0.00000033 -0.00000016 1.19906230 -0.00000020
37 2.43455844 0.00000016 -0.00000008 4.65208881 0.00000008
38 5.94989670 -0.00000020 0.00000010 0.04386624 0.00000014
39 2.52412070 -0.00000008 0.00000004 -0.38997840 0.00000005
40 0.00000002 -0.74305649 -0.48603157 0.00000002 -0.58647669
41 0.00000004 -0.48603157 0.74305649 0.00000003 -0.33323387
42 -0.88017323 0.00000024 -0.00000012 6.48711351 -0.00000001
43 -0.00000012 5.10404179 3.33854215 -0.00000012 4.24811406
44 -0.00000020 3.33854215 -5.10404179 -0.00000020 2.41376257
45 3.90841096 -0.00000099 0.00000049 -27.73627298 -0.00000005
46 0.00000001 -0.34628050 -0.22650129 0.00000001 -0.45072778
47 0.00000002 -0.22650129 0.34628050 0.00000001 -0.25610184
48 -0.21731357 -0.00000004 0.00000002 -0.62892484 0.00000001
49 0.42435068 -0.00000003 0.00000002 -0.20931958 0.00000000
50 0.00000000 0.00000001 0.00000000 0.00000000 0.00000001
51 0.00000001 -0.06808741 -0.04453582 0.00000000 0.33289892
52 0.42435068 -0.00000003 0.00000001 -0.20931958 0.00000000
53 0.00000001 -0.04453582 0.06808741 0.00000000 0.18915192
54 0.37070477 -0.00000000 0.00000000 -0.26105066 0.00000001
55 -0.55811707 0.00000004 -0.00000002 0.47682723 -0.00000001
56 0.00000000 -0.00000001 -0.00000000 0.00000000 -0.00000000
57 0.00000000 0.04044376 0.02645417 -0.00000000 0.26001959
58 -0.55811707 0.00000004 -0.00000002 0.47682723 -0.00000001
59 0.00000001 0.02645417 -0.04044376 -0.00000000 0.14774216
60 -0.89230517 0.00000027 -0.00000013 5.69120372 -0.00000004
61 0.00000006 -2.90790432 -1.90205362 0.00000007 -2.28342804
62 0.00000005 -0.85062424 1.30045435 0.00000005 -0.58023070
63 -1.11342805 0.00000017 -0.00000009 5.20062154 0.00000000
64 0.00000003 -1.30045435 -0.85062424 0.00000003 -1.02118006
65 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000002 -1.26766547 -0.82917711 0.00000003 -1.68132729
67 0.00000011 -1.90205362 2.90790432 0.00000011 -1.29743530
68 -1.11342805 0.00000017 -0.00000008 5.20062154 0.00000000
69 0.00000003 -0.82917711 1.26766547 0.00000005 -0.95532390
70 -1.84761583 0.00000029 -0.00000014 9.66439235 0.00000005
66 67 68 69 70
1 -0.00000011 3.36511370 0.41053127 -54.50082059 -60.28912035
2 0.00000004 -1.26383885 1.57052064 26.67416462 28.77625741
3 0.00000008 -2.24873157 0.79268512 31.76672857 38.09963168
4 0.00000003 -0.87207761 0.25516980 15.46839135 16.75858420
5 -0.33323387 0.00000001 -0.00000000 -0.00000000 -0.00000000
6 0.58647669 0.00000001 -0.00000000 -0.00000000 -0.00000000
7 0.00000001 -0.23052076 -1.97231078 -0.08338405 1.13839761
8 2.41376257 -0.00000006 0.00000001 0.00000001 0.00000000
9 -4.24811406 -0.00000010 0.00000001 0.00000001 0.00000001
10 0.00000003 -2.68866654 8.67391684 0.07892645 -3.64965475
11 -0.25610184 0.00000001 -0.00000000 -0.00000000 -0.00000000
12 0.45072778 0.00000001 -0.00000000 -0.00000000 -0.00000000
13 -0.00000001 0.48610526 1.70527060 -0.05574403 1.71821700
14 -0.00000001 -0.02882048 0.26272011 -3.51906038 -3.83014211
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.18915192 0.00000001 0.00000000 -0.00000000 0.00000000
17 0.00000001 -0.02882048 0.26272011 -3.51906038 -3.83014211
18 0.33289892 0.00000002 0.00000000 -0.00000000 0.00000000
19 0.00000001 -0.54793485 1.71980481 -3.61448053 -3.21208835
20 -0.00000001 0.05587809 0.46318239 -3.23332104 -3.80574805
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.14774216 0.00000001 -0.00000000 0.00000000 0.00000000
23 -0.00000001 0.05587809 0.46318239 -3.23332104 -3.80574805
24 0.26001959 0.00000001 -0.00000000 0.00000000 0.00000000
25 -0.00000002 0.96640130 4.14988129 -3.30779779 -3.01090602
26 -1.29743530 0.00000003 -0.00000000 -0.00000000 -0.00000000
27 1.02118006 0.00000002 -0.00000000 -0.00000000 -0.00000000
28 -0.00000000 0.41431487 -1.29965963 0.02590470 0.72357027
29 -0.58023070 0.00000001 -0.00000000 -0.00000000 -0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.95532390 0.00000003 -0.00000000 -0.00000000 -0.00000000
32 2.28342804 0.00000006 -0.00000001 -0.00000001 -0.00000000
33 -0.00000000 0.41431487 -1.29965963 0.02590470 0.72357027
34 1.68132729 0.00000005 -0.00000000 -0.00000000 -0.00000000
35 -0.00000003 2.17150750 -0.37915141 -0.00399203 2.57727034
36 -0.00000011 3.36511370 -0.41053127 -54.50082059 60.28912035
37 0.00000004 -1.26383885 -1.57052064 26.67416462 -28.77625741
38 0.00000008 -2.24873157 -0.79268512 31.76672857 -38.09963168
39 0.00000003 -0.87207761 -0.25516980 15.46839135 -16.75858420
40 0.33323387 -0.00000001 -0.00000000 0.00000000 -0.00000000
41 -0.58647669 -0.00000001 -0.00000000 0.00000000 -0.00000000
42 -0.00000001 0.23052076 -1.97231078 0.08338405 1.13839761
43 -2.41376257 0.00000006 0.00000001 -0.00000001 0.00000000
44 4.24811406 0.00000010 0.00000001 -0.00000001 0.00000001
45 -0.00000003 2.68866654 8.67391684 -0.07892645 -3.64965475
46 0.25610184 -0.00000001 -0.00000000 0.00000000 -0.00000000
47 -0.45072778 -0.00000001 -0.00000000 0.00000000 -0.00000000
48 0.00000001 -0.48610526 1.70527060 0.05574403 1.71821700
49 -0.00000001 -0.02882048 -0.26272011 -3.51906038 3.83014211
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.18915192 0.00000001 -0.00000000 -0.00000000 0.00000000
52 0.00000001 -0.02882048 -0.26272011 -3.51906038 3.83014211
53 0.33289892 0.00000002 -0.00000000 -0.00000000 0.00000000
54 0.00000001 -0.54793485 -1.71980481 -3.61448053 3.21208835
55 -0.00000001 0.05587809 -0.46318239 -3.23332104 3.80574805
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.14774216 0.00000001 0.00000000 0.00000000 0.00000000
58 -0.00000001 0.05587809 -0.46318239 -3.23332104 3.80574805
59 0.26001959 0.00000001 0.00000000 0.00000000 0.00000000
60 -0.00000002 0.96640130 -4.14988129 -3.30779779 3.01090602
61 1.29743530 -0.00000003 -0.00000000 0.00000000 -0.00000000
62 -1.02118006 -0.00000002 -0.00000000 0.00000000 -0.00000000
63 0.00000000 -0.41431487 -1.29965963 -0.02590470 0.72357027
64 0.58023070 -0.00000001 -0.00000000 0.00000000 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.95532390 -0.00000003 -0.00000000 0.00000000 -0.00000000
67 -2.28342804 -0.00000006 -0.00000001 0.00000001 -0.00000000
68 0.00000000 -0.41431487 -1.29965963 -0.02590470 0.72357027
69 -1.68132729 -0.00000005 -0.00000000 0.00000000 -0.00000000
70 0.00000003 -2.17150750 -0.37915141 0.00399203 2.57727034
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.74128036
2 -0.29783939
3 0.18883537
4 0.29432326
5 0.38029380
6 0.38029380
7 0.62203137
8 0.66335946
9 0.66335946
10 0.99017512
11 1.03184880
12 1.18744072
13 1.61784013
14 1.61784013
15 1.79887608
16 1.83867899
17 1.83867899
18 2.01881261
19 2.01881261
20 2.18828059
21 2.18828059
22 2.34597790
23 2.34597790
24 2.41165653
25 2.87125342
26 3.05796509
27 3.05796509
28 3.11589554
29 3.18283611
30 4.22895495
31 4.30279772
32 4.30279772
33 4.45551987
34 4.56673790
35 4.56673790
36 5.57256200
37 5.57256200
38 5.77027112
39 5.77027112
40 5.78567092
41 6.21533381
42 6.21533381
43 6.26516350
44 6.26516350
45 7.26660357
46 7.26660357
47 7.37552188
48 8.00628143
49 8.00628143
50 8.11596878
51 8.11596878
52 8.20801783
53 8.20801783
54 8.36450598
55 8.36450598
56 8.67185909
57 8.89543916
58 9.25583799
59 9.25583799
60 9.42817690
61 9.61826019
62 9.64041501
63 9.64041501
64 9.95889122
65 9.97842499
66 9.97842499
67 10.63635281
68 12.72324770
69 22.44538879
70 26.05932973
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.04838684
2 0.15428959
3 0.26346389
4 0.45483035
5 0.45483035
6 0.46798344
7 0.71776126
8 0.72690724
9 0.72690724
10 1.04468182
11 1.11127496
12 1.28609031
13 1.69183511
14 1.69183511
15 1.88637219
16 1.88637219
17 1.90170402
18 2.09158047
19 2.09158047
20 2.24750121
21 2.24750121
22 2.38991105
23 2.38991105
24 2.48091650
25 2.92709609
26 3.09595570
27 3.09595570
28 3.18710574
29 3.25962774
30 4.28097209
31 4.35343840
32 4.35343840
33 4.51319736
34 4.61724914
35 4.61724914
36 5.61126994
37 5.61126994
38 5.80388115
39 5.80388115
40 5.82023804
41 6.26013702
42 6.26013702
43 6.29730982
44 6.29730982
45 7.29804273
46 7.29804273
47 7.42757278
48 8.05353432
49 8.05353432
50 8.15349922
51 8.15349922
52 8.25428685
53 8.25428685
54 8.40863107
55 8.40863107
56 8.71988590
57 8.93439947
58 9.29586469
59 9.29586469
60 9.48835940
61 9.68026218
62 9.68748895
63 9.68748895
64 9.98884118
65 10.02113579
66 10.02113579
67 10.68234926
68 12.76290209
69 22.45954787
70 26.07595469
Total CPU time for UHF = 1.693 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.268 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 | 0.501698 | 13.651894 |
| 2 | 0.632476 | 17.210552 |
| 3 | 0.699422 | 19.032253 |
| 4 | 0.699422 | 19.032253 |
| 5 | 0.956312 | 26.022568 |
| 6 | 0.976792 | 26.579860 |
| 7 | 0.995498 | 27.088869 |
| 8 | 0.995498 | 27.088869 |
| 9 | 1.068443 | 29.073809 |
| 10 | 1.178842 | 32.077922 |
| 11 | 1.178842 | 32.077922 |
| 12 | 1.315644 | 35.800501 |
| 13 | 1.345597 | 36.615558 |
| 14 | 1.401067 | 38.124975 |
| 15 | 1.423158 | 38.726091 |
| 16 | 1.423158 | 38.726091 |
| 17 | 1.520180 | 41.366191 |
| 18 | 1.749827 | 47.615226 |
| 19 | 1.824800 | 49.655334 |
| 20 | 1.930657 | 52.535854 |
-------------------------------------------------------------
*** 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| -20.171266 -1.316673| 0.713037 -1.558518| 0.929211 0.961080| -19.508704 -2.814534|
| 2| -8.104623 4.198434| -0.078290 -0.545897| 0.964408 0.984431| -8.180126 3.661036|
| 3| 5.138472 7.169218| -0.182593 -0.895542| 0.992836 0.964840| 4.957187 6.305163|
| 4| 8.008944 12.376564| -0.212580 -0.858902| 0.989733 0.969707| 7.798546 11.543681|
| 5| 10.348321 12.376564| -0.539705 -0.858902| 0.981258 0.969707| 9.818732 11.543681|
| 6| 10.348321 12.734478| -0.539705 -1.489891| 0.981258 0.852324| 9.818732 11.464609|
| 7| 16.926336 19.531279| -0.502079 -0.843036| 0.981649 0.908824| 16.433470 18.765108|
| 8| 18.050930 19.780153| -0.461272 -0.520874| 0.977886 0.898899| 17.599859 19.311941|
| 9| 18.050930 19.780153| -0.461272 -0.520874| 0.977886 0.898899| 17.599859 19.311941|
| 10| 26.944038 28.427240| -0.645802 -0.798949| 0.890441 0.753388| 26.368989 27.825322|
| 11| 28.078036 30.239332| -0.954984 -1.422965| 0.918682 0.842713| 27.200709 29.040181|
| 12| 32.311908 34.996300| -0.805371 -2.788218| 0.674433 0.208937| 31.768739 34.413739|
| 13| 44.023672 46.037178| -1.121525 -1.302332| 0.830126 0.751376| 43.092665 45.058637|
| 14| 44.023672 46.037178| -1.121525 -1.302332| 0.830126 0.751376| 43.092665 45.058637|
| 15| 48.949911 51.330802| -1.153152 -0.606621| 0.889479 0.888101| 47.924207 50.792061|
| 16| 50.033004 51.330802| -0.547177 -0.606621| 0.898246 0.888101| 49.541504 50.792061|
| 17| 50.033004 51.748002| -0.547177 -1.536938| 0.898246 0.619608| 49.541504 50.795703|
| 18| 54.934689 56.914804| -1.243187 -1.454181| 0.817601 0.819244| 53.918259 55.723474|
| 19| 54.934689 56.914804| -1.243187 -1.454181| 0.817601 0.819244| 53.918259 55.723474|
| 20| 59.546148 61.157623| -0.981986 -1.081292| 0.799728 0.841304| 58.760827 60.247927|
| 21| 59.546148 61.157623| -0.981986 -1.081292| 0.799728 0.841304| 58.760827 60.247927|
| 22| 63.837310 65.032792| -0.530285 -0.910830| 0.498502 0.169413| 63.572962 64.878486|
| 23| 63.837310 65.032792| -0.530285 -0.910830| 0.498502 0.169413| 63.572962 64.878486|
| 24| 65.624517 67.509177| -1.429035 -1.555898| 0.712516 0.703413| 64.606306 66.414738|
| 25| 78.130785 79.650342| 2.869273 -3.116318| 0.136225 0.060193| 78.521652 79.462761|
| 26| 83.211469 84.245246| -2.427722 -2.355239| 0.640307 0.485127| 81.656981 83.102655|
| 27| 83.211469 84.245246| -2.427722 -2.355239| 0.640307 0.485127| 81.656981 83.102655|
| 28| 84.787836 86.725565| -1.042263 -0.891509| 0.248399 0.291538| 84.528939 86.465655|
| 29| 86.609382 88.698989| -3.577040 -0.765985| 0.127759 0.102130| 86.152385 88.620758|
| 30| 115.075726 116.491184| -1.114225 -0.827681| 0.538172 0.453323| 114.476081 116.115977|
| 31| 117.085090 118.463093| -0.837313 -0.757821| 0.691722 0.711091| 116.505901 117.924213|
| 32| 117.085090 118.463093| -0.837313 -0.757821| 0.691722 0.711091| 116.505901 117.924213|
| 33| 121.240871 122.810355| -0.219859 -0.149428| 0.634885 0.586587| 121.101286 122.722703|
| 34| 124.267268 125.641749| -1.144383 -0.840605| 0.672052 0.660847| 123.498183 125.086237|
| 35| 124.267268 125.641749| -1.144383 -0.840605| 0.672052 0.660847| 123.498183 125.086237|
| 36| 151.637136 152.690432| -2.452992 -2.403577| 0.086156 0.098718| 151.425796 152.453155|
| 37| 151.637136 152.690432| -2.452992 -2.403577| 0.086156 0.098718| 151.425796 152.453155|
| 38| 157.017075 157.931650| -0.827253 -0.856272| 0.943068 0.941173| 156.236919 157.125750|
| 39| 157.017075 157.931650| -0.827253 -0.856272| 0.943068 0.941173| 156.236919 157.125750|
| 40| 157.436125 158.376744| -0.486895 -0.057360| 0.668463 0.494571| 157.110653 158.348375|
| 41| 169.127848 170.347005| -1.257373 -1.256633| 0.661704 0.672147| 168.295839 169.502363|
| 42| 169.127848 170.347005| -1.257373 -1.256633| 0.661704 0.672147| 168.295839 169.502363|
| 43| 170.483782 171.358528| -1.505132 -1.500706| 0.332520 0.556022| 169.983297 170.524103|
| 44| 170.483782 171.358528| -1.505132 -1.500706| 0.332520 0.556022| 169.983297 170.524103|
| 45| 197.734355 198.589858| -1.123839 -1.026029| 0.656982 0.652268| 196.996013 197.920612|
| 46| 197.734355 198.589858| -1.123839 -1.026029| 0.656982 0.652268| 196.996013 197.920612|
| 47| 200.698173 202.114550| -1.211119 -1.933835| 0.239347 0.175998| 200.408295 201.774200|
| 48| 217.862014 219.147831| -2.599299 -2.724264| 0.779870 0.765046| 215.834898 217.063643|
| 49| 217.862014 219.147831| -2.599299 -2.724264| 0.779870 0.765046| 215.834898 217.063643|
| 50| 220.846759 221.868015| -2.132688 -1.837194| 0.213310 0.251515| 220.391837 221.405932|
| 51| 220.846759 221.868015| -2.132688 -1.837194| 0.213310 0.251515| 220.391837 221.405932|
| 52| 223.351542 224.610586| -2.429473 -2.633068| 0.533570 0.506183| 222.055246 223.277771|
| 53| 223.351542 224.610586| -2.429473 -2.633068| 0.533570 0.506183| 222.055246 223.277771|
| 54| 227.609801 228.810506| -2.563457 -2.151915| 0.279375 0.401994| 226.893636 227.945450|
| 55| 227.609801 228.810506| -2.563457 -2.151915| 0.279375 0.401994| 226.893636 227.945450|
| 56| 235.973305 237.280181| -1.305638 -1.316845| 0.682462 0.692800| 235.082257 236.367871|
| 57| 242.057229 243.117393| -1.567132 -1.748485| 0.808226 0.575446| 240.790632 242.111233|
| 58| 251.864180 252.953362| -2.217946 -2.213122| 0.754138 0.763749| 250.191543 251.263093|
| 59| 251.864180 252.953362| -2.217946 -2.213122| 0.754138 0.763749| 250.191543 251.263093|
| 60| 256.553761 258.191410| -3.168953 -3.073473| 0.383518 0.298501| 255.338409 257.273976|
| 61| 261.726191 263.413351| -3.241626 -3.973639| 0.603730 0.403212| 259.769122 261.811132|
| 62| 262.329054 263.610001| -2.566834 -2.447181| 0.326300 0.466424| 261.491495 262.468579|
| 63| 262.329054 263.610001| -2.566834 -2.447181| 0.326300 0.466424| 261.491495 262.468579|
| 64| 270.995233 271.810213| -6.998064 -3.172795| 0.025603 0.073249| 270.816064 271.577809|
| 65| 271.526774 272.688994| -1.688742 -1.664999| 0.702526 0.639827| 270.340389 271.623683|
| 66| 271.526774 272.688994| -1.688742 -1.664999| 0.702526 0.639827| 270.340389 271.623683|
| 67| 289.429902 290.681529| 6.368191 -9.792305| 0.034265 0.051104| 289.648109 290.181106|
| 68| 346.217205 347.296255| -0.402792 -0.974084| 0.134365 0.287684| 346.163084 347.016027|
| 69| 610.770139 611.155427| -1.055719 -1.054050| 0.955635 0.956502| 609.761256 610.147227|
| 70| 709.110481 709.562869| -0.300653 -0.326461| 0.677193 0.683263| 708.906880 709.339810|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -2.814534 eV
UG0W0 HOMO-LUMO gap : -2.814534 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.921746 au
RPA@UG0W0 correlation energy: -0.031326 au
GM@UG0W0 total energy : -0.949678 au
GM@UG0W0 correlation energy: -0.059257 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.219722 | -5.978950 |
| 2 | 0.025823 | 0.702683 |
| 3 | 0.188498 | 5.129295 |
| 4 | 0.245792 | 6.688344 |
| 5 | 0.375264 | 10.211463 |
| 6 | 0.375264 | 10.211463 |
| 7 | 0.397386 | 10.813413 |
| 8 | 0.503071 | 13.689250 |
| 9 | 0.641234 | 17.448857 |
| 10 | 0.641234 | 17.448857 |
| 11 | 0.643644 | 17.514452 |
| 12 | 0.655309 | 17.831859 |
| 13 | 0.780726 | 21.244637 |
| 14 | 0.780726 | 21.244637 |
| 15 | 0.789374 | 21.479956 |
| 16 | 0.959565 | 26.111085 |
| 17 | 1.018212 | 27.706946 |
| 18 | 1.079162 | 29.365501 |
| 19 | 1.079162 | 29.365501 |
| 20 | 1.083317 | 29.478569 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -5.978950 eV f = 0.0000 <S**2> = 0.0236
-------------------------------------------------------------
1A -> 6B = 0.103982
2A -> 1B = 0.969964
2A -> 3B = -0.191961
-------------------------------------------------------------
Excitation n. 2: 0.702683 eV f = 0.0000 <S**2> = 1.9959
-------------------------------------------------------------
1A -> 1B = 0.681754
1A -> 3B = -0.189362
2A -> 2B = 0.601002
2A -> 6B = 0.361046
-------------------------------------------------------------
Excitation n. 3: 5.129295 eV f = 0.0000 <S**2> = 0.1780
-------------------------------------------------------------
1A -> 1B = -0.621879
1A -> 3B = 0.194936
2A -> 2B = 0.751816
-------------------------------------------------------------
Excitation n. 4: 6.688344 eV f = 0.0000 <S**2> = 0.9826
-------------------------------------------------------------
2A -> 1B = 0.203827
2A -> 3B = 0.969570
-------------------------------------------------------------
Excitation n. 5: 10.211463 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = 0.993488
-------------------------------------------------------------
Excitation n. 6: 10.211463 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = 0.993488
-------------------------------------------------------------
Excitation n. 7: 10.813413 eV f = 0.0000 <S**2> = 0.8524
-------------------------------------------------------------
1A -> 1B = -0.288346
2A -> 2B = -0.258942
2A -> 6B = 0.912273
-------------------------------------------------------------
Excitation n. 8: 13.689250 eV f = 0.0000 <S**2> = 0.1716
-------------------------------------------------------------
1A -> 2B = -0.835287
1A -> 6B = -0.380297
2A -> 1B = 0.120934
2A -> 7B = 0.370044
-------------------------------------------------------------
Excitation n. 9: 17.448857 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.481314
2A -> 8B = -0.150414
2A -> 9B = 0.858266
-------------------------------------------------------------
Excitation n. 10: 17.448857 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.481314
2A -> 8B = 0.858266
2A -> 9B = 0.150414
-------------------------------------------------------------
Excitation n. 11: 17.514452 eV f = 0.0000 <S**2> = 0.9966
-------------------------------------------------------------
1A -> 1B = -0.250730
1A -> 3B = -0.941664
1A -> 11B = -0.111202
2A -> 6B = -0.148849
-------------------------------------------------------------
Excitation n. 12: 17.831859 eV f = 0.0000 <S**2> = 0.8774
-------------------------------------------------------------
1A -> 2B = 0.378391
2A -> 7B = 0.917823
-------------------------------------------------------------
Excitation n. 13: 21.244637 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.865827
2A -> 8B = 0.101992
2A -> 9B = -0.477371
-------------------------------------------------------------
Excitation n. 14: 21.244637 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.865827
2A -> 8B = -0.477371
2A -> 9B = -0.101992
-------------------------------------------------------------
Excitation n. 15: 21.479956 eV f = 0.0000 <S**2> = 0.9574
-------------------------------------------------------------
1A -> 2B = -0.388343
1A -> 6B = 0.893423
1A -> 12B = 0.115944
2A -> 3B = 0.108962
-------------------------------------------------------------
Excitation n. 16: 26.111085 eV f = 0.0000 <S**2> = 0.9900
-------------------------------------------------------------
1A -> 7B = 0.505046
2A -> 10B = 0.852201
-------------------------------------------------------------
Excitation n. 17: 27.706946 eV f = 0.0000 <S**2> = 0.9932
-------------------------------------------------------------
1A -> 6B = 0.110585
1A -> 12B = -0.101920
2A -> 11B = 0.984099
-------------------------------------------------------------
Excitation n. 18: 29.365501 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.170258
1A -> 9B = 0.978703
-------------------------------------------------------------
Excitation n. 19: 29.365501 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.978703
1A -> 9B = 0.170258
-------------------------------------------------------------
Excitation n. 20: 29.478569 eV f = 0.0000 <S**2> = 0.9965
-------------------------------------------------------------
1A -> 7B = 0.851496
2A -> 10B = -0.508334
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 = -0.8904205149
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.482 seconds
Total CPU time for QuAcK = 18.610 seconds
Reference in New Issue Copy Permalink