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sfBSE/output/H2/SF-BSE/h2_sf_bse_7.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000105 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.522290 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 1.5117809004
------------------
Nuclear repulsion energy = 0.6614715133
------------------
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 = 1.195 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7714692823 | -0.7464020323 | 1.000000 |
| 2 | -0.8011384847 | -0.6768079876 | 0.014869 |
| 3 | -0.8044936099 | -0.6543981940 | 0.006124 |
| 4 | -0.8050988936 | -0.6465369252 | 0.003599 |
| 5 | -0.8052469027 | -0.6434900427 | 0.002106 |
| 6 | -0.8052881590 | -0.6422044946 | 0.001231 |
| 7 | -0.8053003510 | -0.6416283431 | 0.000719 |
| 8 | -0.8053040823 | -0.6413600517 | 0.000420 |
| 9 | -0.8053052540 | -0.6412322534 | 0.000245 |
| 10 | -0.8053056295 | -0.6411705845 | 0.000143 |
| 11 | -0.8053057517 | -0.6411406098 | 0.000083 |
| 12 | -0.8053057920 | -0.6411259815 | 0.000049 |
| 13 | -0.8053058054 | -0.6411188268 | 0.000028 |
| 14 | -0.8053058099 | -0.6411153230 | 0.000017 |
| 15 | -0.8053058114 | -0.6411136061 | 0.000010 |
| 16 | -0.8053058119 | -0.6411127644 | 0.000006 |
| 17 | -0.8053058121 | -0.6411123517 | 0.000003 |
| 18 | -0.8053058122 | -0.6411121493 | 0.000002 |
| 19 | -0.8053058122 | -0.6411120501 | 0.000001 |
| 20 | -0.8053058122 | -0.6411120014 | 0.000001 |
| 21 | -0.8053058122 | -0.6411119775 | 0.000000 |
| 22 | -0.8053058122 | -0.6411119658 | 0.000000 |
| 23 | -0.8053058122 | -0.6411119601 | 0.000000 |
| 24 | -0.8053058122 | -0.6411119573 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8365909054 au
One-electron a energy: -1.8365909054 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1805263820 au
Kinetic a energy: 1.1805263820 au
Kinetic b energy: 0.0000000000 au
Potential energy: -3.0171172874 au
Potential a energy: -3.0171172874 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3698135799 au
Two-electron aa energy: 0.3698135799 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0109255371 au
Hartree aa energy: 1.0109255371 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6411119573 au
Exchange a energy: -0.6411119573 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.4667773255 au
Nuclear repulsion: 0.6614715133 au
UHF energy: -0.8053058122 au
-------------------------------------------------
UHF HOMO a energy: -6.241251 eV
UHF LUMO a energy: 4.311404 eV
UHF HOMOa-LUMOa gap: 10.552656 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -3.019800 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 0.90997816 -0.59477000 0.01099520 0.11779472 0.00000004
2 -0.00207100 -0.09617920 -0.13158416 -0.96355828 -0.00000014
3 -0.20030550 -0.11359818 1.30432053 1.65224351 0.00000024
4 -0.21848174 -1.11366823 -1.05806352 -3.66636977 -0.00000048
5 -0.00000000 0.00000002 0.00000000 -0.00000012 -0.40611639
6 0.00000001 -0.00000013 -0.00000000 0.00000060 -0.11829781
7 -0.00232491 0.01912845 -0.01486265 0.05804507 0.00000001
8 0.00000000 -0.00000008 -0.00000000 0.00000041 1.43175245
9 -0.00000002 0.00000044 0.00000001 -0.00000212 0.41705575
10 0.04971957 -0.07231730 0.10805825 -0.67722222 -0.00000010
11 -0.00000001 0.00000006 0.00000001 -0.00000022 -0.76453185
12 0.00000007 -0.00000030 -0.00000003 0.00000116 -0.22270079
13 -0.01358968 0.00116237 -0.00020760 -0.65786796 -0.00000010
14 0.00017090 -0.00086825 -0.01138626 -0.01213523 -0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00014325
17 0.00017090 -0.00086825 -0.01138626 -0.01213523 -0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00000000 0.00004173
19 0.00355553 -0.00231492 -0.01273806 -0.05309071 -0.00000001
20 0.00539308 -0.01714392 -0.16259945 -0.25481725 -0.00000004
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00942873
23 0.00539308 -0.01714392 -0.16259945 -0.25481725 -0.00000004
24 0.00000000 -0.00000001 0.00000000 0.00000002 -0.00274650
25 0.00592070 -0.04594218 -0.16153839 -0.62460074 -0.00000009
26 -0.00000000 0.00000004 0.00000000 -0.00000017 -0.59143032
27 0.00000001 -0.00000008 -0.00000000 0.00000039 -0.07704505
28 -0.00596402 0.00891001 -0.01272776 0.04401324 0.00000001
29 -0.00000000 0.00000002 0.00000000 -0.00000008 -0.26449568
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000000 0.00000002 0.00000000 -0.00000007 -0.26295618
32 0.00000001 -0.00000019 -0.00000000 0.00000088 -0.17227798
33 -0.00596402 0.00891001 -0.01272776 0.04401324 0.00000001
34 0.00000001 -0.00000008 -0.00000000 0.00000039 -0.07659661
35 -0.01280899 0.01579707 -0.04773819 0.03249714 0.00000000
36 0.90997816 0.59477000 0.01099520 -0.11779472 -0.00000004
37 -0.00207100 0.09617920 -0.13158416 0.96355828 0.00000014
38 -0.20030550 0.11359818 1.30432053 -1.65224351 -0.00000024
39 -0.21848174 1.11366823 -1.05806352 3.66636977 0.00000048
40 0.00000000 0.00000002 -0.00000000 -0.00000012 -0.40611639
41 -0.00000001 -0.00000013 0.00000000 0.00000060 -0.11829781
42 0.00232491 0.01912845 0.01486265 0.05804507 0.00000001
43 -0.00000000 -0.00000008 0.00000000 0.00000041 1.43175245
44 0.00000002 0.00000044 -0.00000001 -0.00000212 0.41705575
45 -0.04971957 -0.07231730 -0.10805825 -0.67722222 -0.00000010
46 0.00000001 0.00000006 -0.00000001 -0.00000022 -0.76453185
47 -0.00000007 -0.00000030 0.00000003 0.00000116 -0.22270079
48 0.01358968 0.00116237 0.00020760 -0.65786796 -0.00000010
49 0.00017090 0.00086825 -0.01138626 0.01213523 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014325
52 0.00017090 0.00086825 -0.01138626 0.01213523 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004173
54 0.00355553 0.00231492 -0.01273806 0.05309071 0.00000001
55 0.00539308 0.01714392 -0.16259945 0.25481725 0.00000004
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
57 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00942873
58 0.00539308 0.01714392 -0.16259945 0.25481725 0.00000004
59 0.00000000 0.00000001 0.00000000 -0.00000002 0.00274650
60 0.00592070 0.04594218 -0.16153839 0.62460074 0.00000009
61 0.00000000 0.00000004 -0.00000000 -0.00000017 -0.59143032
62 -0.00000001 -0.00000008 0.00000000 0.00000039 -0.07704505
63 0.00596402 0.00891001 0.01272776 0.04401324 0.00000001
64 0.00000000 0.00000002 -0.00000000 -0.00000008 -0.26449568
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000002 -0.00000000 -0.00000007 -0.26295618
67 -0.00000001 -0.00000019 0.00000000 0.00000088 -0.17227798
68 0.00596402 0.00891001 0.01272776 0.04401324 0.00000001
69 -0.00000001 -0.00000008 0.00000000 0.00000039 -0.07659661
70 0.01280899 0.01579707 0.04773819 0.03249714 0.00000000
6 7 8 9 10
1 -0.00000037 -0.24244788 -0.00000000 -0.00000000 1.69487252
2 0.00000151 0.04925268 0.00000006 0.00000000 0.91628972
3 -0.00000253 1.27409352 0.00000035 0.00000001 -4.04445212
4 0.00000508 -0.48724052 -0.00000017 -0.00000001 0.34048546
5 -0.11829781 -0.00000004 0.09293114 0.59224555 -0.00000000
6 0.40611639 0.00000021 -0.59224555 0.09293114 0.00000001
7 -0.00000008 -0.49172001 -0.00000019 -0.00000001 -0.12981321
8 0.41705575 0.00000014 -0.33102385 -2.10959866 0.00000000
9 -1.43175245 -0.00000074 2.10959866 -0.33102385 -0.00000002
10 0.00000104 1.88697927 0.00000075 0.00000002 0.48743480
11 -0.22270079 -0.00000014 0.31034798 1.97783237 -0.00000001
12 0.76453185 0.00000075 -1.97783237 0.31034798 0.00000006
13 0.00000108 -1.56723884 -0.00000063 -0.00000002 -0.48020245
14 0.00000002 -0.01414526 -0.00000001 0.00000000 0.02534187
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
16 0.00004173 -0.00000000 0.00050995 0.00324992 0.00000000
17 0.00000002 -0.01414526 -0.00000000 -0.00000000 0.02534187
18 -0.00014325 0.00000000 -0.00324992 0.00050995 0.00000000
19 0.00000008 0.01081454 0.00000001 0.00000000 0.04954286
20 0.00000040 -0.02764137 0.00000002 -0.00000000 0.67339369
21 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
22 -0.00274650 -0.00000001 0.02403339 0.15316362 -0.00000000
23 0.00000040 -0.02764137 0.00000001 0.00000000 0.67339369
24 0.00942873 0.00000007 -0.15316362 0.02403339 0.00000001
25 0.00000097 -0.22878928 -0.00000008 -0.00000000 0.59262090
26 -0.17227798 -0.00000006 0.13222227 0.84264602 -0.00000000
27 0.26449568 0.00000013 -0.37684276 0.05913160 0.00000000
28 -0.00000006 -0.32201674 -0.00000013 -0.00000000 -0.09002144
29 -0.07704505 -0.00000003 0.05913160 0.37684276 -0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.07659661 -0.00000003 0.06666439 0.42484884 -0.00000000
32 0.59143032 0.00000030 -0.84264602 0.13222227 0.00000001
33 -0.00000006 -0.32201674 -0.00000013 -0.00000000 -0.09002144
34 0.26295618 0.00000015 -0.42484884 0.06666439 0.00000001
35 -0.00000004 -0.79752656 -0.00000032 -0.00000001 -0.15617080
36 0.00000037 -0.24244788 -0.00000000 -0.00000000 1.69487252
37 -0.00000151 0.04925268 0.00000006 0.00000000 0.91628972
38 0.00000253 1.27409352 0.00000035 0.00000001 -4.04445212
39 -0.00000508 -0.48724052 -0.00000017 -0.00000001 0.34048546
40 -0.11829781 0.00000004 -0.09293114 -0.59224555 0.00000000
41 0.40611639 -0.00000021 0.59224555 -0.09293114 -0.00000001
42 -0.00000008 0.49172001 0.00000019 0.00000001 0.12981321
43 0.41705575 -0.00000014 0.33102385 2.10959866 -0.00000000
44 -1.43175245 0.00000074 -2.10959866 0.33102385 0.00000002
45 0.00000104 -1.88697927 -0.00000075 -0.00000002 -0.48743480
46 -0.22270079 0.00000014 -0.31034798 -1.97783237 0.00000001
47 0.76453185 -0.00000075 1.97783237 -0.31034798 -0.00000006
48 0.00000108 1.56723884 0.00000063 0.00000002 0.48020245
49 -0.00000002 -0.01414526 -0.00000001 0.00000000 0.02534187
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
51 -0.00004173 -0.00000000 0.00050995 0.00324992 0.00000000
52 -0.00000002 -0.01414526 -0.00000000 -0.00000000 0.02534187
53 0.00014325 0.00000000 -0.00324992 0.00050995 0.00000000
54 -0.00000008 0.01081454 0.00000001 0.00000000 0.04954286
55 -0.00000040 -0.02764137 0.00000002 -0.00000000 0.67339369
56 -0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
57 0.00274650 -0.00000001 0.02403339 0.15316362 -0.00000000
58 -0.00000040 -0.02764137 0.00000001 0.00000000 0.67339369
59 -0.00942873 0.00000007 -0.15316362 0.02403339 0.00000001
60 -0.00000097 -0.22878928 -0.00000008 -0.00000000 0.59262090
61 -0.17227798 0.00000006 -0.13222227 -0.84264602 0.00000000
62 0.26449568 -0.00000013 0.37684276 -0.05913160 -0.00000000
63 -0.00000006 0.32201674 0.00000013 0.00000000 0.09002144
64 -0.07704505 0.00000003 -0.05913160 -0.37684276 0.00000000
65 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
66 -0.07659661 0.00000003 -0.06666439 -0.42484884 0.00000000
67 0.59143032 -0.00000030 0.84264602 -0.13222227 -0.00000001
68 -0.00000006 0.32201674 0.00000013 0.00000000 0.09002144
69 0.26295618 -0.00000015 0.42484884 -0.06666439 -0.00000001
70 -0.00000004 0.79752656 0.00000032 0.00000001 0.15617080
11 12 13 14 15
1 -0.24786674 -1.92920482 0.00000005 -0.00000001 0.00000000
2 -2.66821362 -2.56431545 0.00000011 -0.00000003 0.00000000
3 -17.06036474 10.39955477 0.00000017 -0.00000005 0.00000000
4 -0.83286093 -1.78600873 0.00000003 -0.00000001 0.00000000
5 -0.00000001 -0.00000001 0.12647516 1.36509022 0.00000000
6 0.00000004 0.00000004 1.36509022 -0.12647516 0.00000000
7 0.04944571 0.17508616 -0.00000000 0.00000000 0.00000000
8 0.00000003 0.00000002 -0.47981037 -5.17875941 -0.00000000
9 -0.00000013 -0.00000013 -5.17875941 0.47981037 -0.00000001
10 -1.77097132 -1.38740677 0.00000006 -0.00000002 0.00000000
11 -0.00000001 -0.00000001 0.08971500 0.96832502 -0.00000000
12 0.00000003 0.00000004 0.96832502 -0.08971500 -0.00000002
13 -8.77074008 1.70481193 0.00000014 -0.00000004 0.00000000
14 -0.00443419 -0.02479640 0.00000000 -0.00000000 0.08043350
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00012548
16 0.00000000 0.00000000 -0.00014839 -0.00160168 0.00000000
17 -0.00443419 -0.02479640 0.00000000 -0.00000000 -0.08043350
18 -0.00000000 -0.00000000 -0.00160168 0.00014839 0.00000000
19 -0.09999651 -0.10525719 0.00000001 -0.00000000 0.00000000
20 -0.03092451 -0.87292717 0.00000002 -0.00000001 -0.54711766
21 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00085353
22 0.00000000 0.00000000 -0.00313155 -0.03379990 -0.00000000
23 -0.03092451 -0.87292717 0.00000003 -0.00000001 0.54711766
24 -0.00000000 -0.00000000 -0.03379990 0.00313155 -0.00000000
25 -1.73880671 -1.35829415 0.00000007 -0.00000002 0.00000000
26 -0.00000001 -0.00000001 0.18894982 2.03940081 0.00000000
27 0.00000002 0.00000002 0.91204777 -0.08450093 0.00000001
28 0.06331780 0.10728511 -0.00000000 0.00000000 0.01423516
29 -0.00000000 -0.00000000 0.08450093 0.91204777 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00002221
31 -0.00000000 -0.00000000 0.08395684 0.90617526 0.00000000
32 0.00000005 0.00000005 2.03940081 -0.18894982 0.00000000
33 0.06331780 0.10728511 -0.00000000 0.00000000 -0.01423516
34 0.00000002 0.00000002 0.90617526 -0.08395684 0.00000000
35 -0.12383347 0.14697155 0.00000001 -0.00000000 0.00000000
36 0.24786674 1.92920482 -0.00000005 0.00000001 0.00000000
37 2.66821362 2.56431545 -0.00000011 0.00000003 0.00000000
38 17.06036474 -10.39955477 -0.00000017 0.00000005 0.00000000
39 0.83286093 1.78600873 -0.00000003 0.00000001 0.00000000
40 -0.00000001 -0.00000001 0.12647516 1.36509022 -0.00000000
41 0.00000004 0.00000004 1.36509022 -0.12647516 -0.00000000
42 0.04944571 0.17508616 -0.00000000 0.00000000 0.00000000
43 0.00000003 0.00000002 -0.47981037 -5.17875941 0.00000000
44 -0.00000013 -0.00000013 -5.17875941 0.47981037 0.00000001
45 -1.77097132 -1.38740677 0.00000006 -0.00000002 0.00000000
46 -0.00000001 -0.00000001 0.08971500 0.96832502 0.00000000
47 0.00000003 0.00000004 0.96832502 -0.08971500 0.00000002
48 -8.77074008 1.70481193 0.00000014 -0.00000004 0.00000000
49 0.00443419 0.02479640 -0.00000000 0.00000000 0.08043350
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00012548
51 0.00000000 -0.00000000 0.00014839 0.00160168 0.00000000
52 0.00443419 0.02479640 -0.00000000 0.00000000 -0.08043350
53 0.00000000 0.00000000 0.00160168 -0.00014839 0.00000000
54 0.09999651 0.10525719 -0.00000001 0.00000000 0.00000000
55 0.03092451 0.87292717 -0.00000002 0.00000001 -0.54711766
56 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00085353
57 -0.00000000 0.00000000 0.00313155 0.03379990 -0.00000000
58 0.03092451 0.87292717 -0.00000003 0.00000001 0.54711766
59 0.00000000 0.00000000 0.03379990 -0.00313155 -0.00000000
60 1.73880671 1.35829415 -0.00000007 0.00000002 0.00000000
61 -0.00000001 -0.00000001 0.18894982 2.03940081 -0.00000000
62 0.00000002 0.00000002 0.91204777 -0.08450093 -0.00000001
63 0.06331780 0.10728511 -0.00000000 0.00000000 -0.01423516
64 -0.00000000 -0.00000000 0.08450093 0.91204777 -0.00000000
65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00002221
66 -0.00000000 -0.00000000 0.08395684 0.90617526 -0.00000000
67 0.00000005 0.00000005 2.03940081 -0.18894982 -0.00000000
68 0.06331780 0.10728511 -0.00000000 0.00000000 0.01423516
69 0.00000002 0.00000002 0.90617526 -0.08395684 -0.00000000
70 -0.12383347 0.14697155 0.00000001 -0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.34229601 0.00000000 -0.00000000 -0.00000001
2 0.00000000 0.04271530 -0.00000002 0.00000000 -0.00000032
3 0.00000000 1.54351912 -0.00000002 0.00000000 -0.00000044
4 0.00000000 -0.28387018 0.00000001 -0.00000000 -0.00000008
5 -0.00000000 0.00000001 -0.05592588 -1.51371459 -0.01268609
6 0.00000000 -0.00000007 -1.51371459 0.05592588 -0.44264632
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UHF spin-down orbital coefficients
-----------------------------------------
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27 0.00000001 -0.00000003 -0.00000009 -1.19684599 0.75590043
28 -0.23796189 1.85141501 -1.08975520 -0.00000005 0.00000005
29 0.00000005 0.00000001 0.00000002 -0.75590043 -1.19684599
30 0.55132628 0.00000000 0.00000000 0.00000000 0.00000001
31 0.00000002 0.00000001 0.00000001 -0.84842041 -1.34333639
32 0.00000003 -0.00000006 -0.00000020 -2.67622898 1.69024474
33 0.23796189 1.85141501 -1.08975520 -0.00000004 0.00000004
34 0.00000001 -0.00000004 -0.00000008 -1.34333639 0.84842041
35 0.00000000 2.81507298 -2.11548589 -0.00000007 0.00000007
36 0.00000000 6.93898627 -8.19168870 -0.00000025 0.00000023
37 0.00000000 9.75145488 1.38244489 -0.00000010 0.00000010
38 0.00000000 -3.62445906 5.65109972 0.00000022 -0.00000020
39 0.00000000 -1.17610152 2.16932143 0.00000006 -0.00000005
40 0.00000004 0.00000000 -0.00000001 -0.37841007 -0.59915110
41 0.00000001 -0.00000001 0.00000006 -0.59915110 0.37841007
42 0.00000000 3.42134117 0.78367715 -0.00000005 0.00000005
43 -0.00000016 -0.00000002 0.00000007 3.03575725 4.80663027
44 -0.00000005 0.00000012 -0.00000038 4.80663027 -3.03575725
45 0.00000000 -17.81449107 -4.23374993 0.00000030 -0.00000028
46 0.00000001 0.00000000 -0.00000000 -0.20947609 -0.33167148
47 0.00000000 -0.00000001 0.00000003 -0.33167148 0.20947609
48 0.00000000 -1.82253897 0.06182140 -0.00000001 0.00000001
49 0.31979844 -0.40451047 0.50350975 0.00000003 -0.00000003
50 -0.74093075 0.00000000 0.00000000 -0.00000000 -0.00000001
51 -0.00000001 0.00000000 0.00000000 -0.04685976 -0.07419484
52 -0.31979844 -0.40451047 0.50350975 0.00000001 -0.00000002
53 -0.00000000 -0.00000001 -0.00000000 -0.07419484 0.04685976
54 0.00000000 1.08680441 -0.06762189 -0.00000001 0.00000001
55 -0.06140486 1.53267663 -0.79326517 -0.00000003 0.00000003
56 0.14226694 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.00000000 -0.00000000 0.03489970 0.05525803
58 0.06140486 1.53267663 -0.79326517 -0.00000003 0.00000003
59 0.00000000 0.00000001 0.00000002 0.05525803 -0.03489970
60 0.00000000 6.10037016 -0.03395386 -0.00000007 0.00000007
61 0.00000010 0.00000001 -0.00000004 -1.69024474 -2.67622898
62 0.00000001 -0.00000003 0.00000009 -1.19684599 0.75590043
63 -0.23796189 1.85141501 1.08975520 -0.00000005 0.00000005
64 0.00000005 0.00000001 -0.00000002 -0.75590043 -1.19684599
65 0.55132628 0.00000000 0.00000000 0.00000000 0.00000001
66 0.00000002 0.00000001 -0.00000001 -0.84842041 -1.34333639
67 0.00000003 -0.00000006 0.00000020 -2.67622898 1.69024474
68 0.23796189 1.85141501 1.08975520 -0.00000004 0.00000004
69 0.00000001 -0.00000004 0.00000008 -1.34333639 0.84842041
70 0.00000000 2.81507298 2.11548589 -0.00000007 0.00000007
61 62 63 64 65
1 0.00000030 0.00000010 5.27444622 -0.11326866 0.00000002
2 -0.00000002 -0.00000001 -9.23262619 -3.11668784 0.00000035
3 -0.00000020 -0.00000007 -8.36251910 -0.72273359 0.00000008
4 -0.00000008 -0.00000003 -1.61770301 0.16473501 -0.00000002
5 -0.22783451 1.57961851 -0.00000000 -0.00000001 0.12859618
6 -1.57961851 -0.22783451 0.00000001 0.00000004 0.08661883
7 0.00000007 0.00000002 2.73362711 -1.15881812 0.00000013
8 1.25459601 -8.69834478 0.00000003 -0.00000007 1.02171174
9 8.69834478 1.25459601 -0.00000016 0.00000037 0.68819676
10 -0.00000031 -0.00000011 -13.03468617 0.05703914 -0.00000001
11 -0.09304482 0.64509685 -0.00000000 -0.00000002 0.36663042
12 -0.64509685 -0.09304482 0.00000001 0.00000013 0.24695211
13 0.00000001 0.00000000 -3.15911038 0.48666753 -0.00000006
14 -0.00000003 -0.00000001 -0.53135853 0.40934854 -0.00000004
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00469059 0.03252070 -0.00000000 -0.00000008 1.21494536
17 -0.00000002 -0.00000001 -0.53135853 0.40934854 -0.00000005
18 -0.03252070 -0.00469059 0.00000000 0.00000042 0.81835358
19 -0.00000001 -0.00000000 -0.71161516 0.89534487 -0.00000010
20 0.00000003 0.00000001 -0.31721661 0.30895361 -0.00000003
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.05818366 -0.40339800 0.00000000 -0.00000007 1.10511270
23 0.00000002 0.00000001 -0.31721661 0.30895361 -0.00000003
24 0.40339800 0.05818366 -0.00000000 0.00000038 0.74437334
25 -0.00000002 -0.00000001 -4.42774412 1.96568544 -0.00000022
26 -0.65096434 4.51325547 -0.00000002 0.00000001 -0.11939473
27 -2.01838921 -0.29112011 0.00000004 -0.00000002 -0.03596536
28 0.00000008 0.00000003 1.13973970 -0.21392013 0.00000003
29 -0.29112011 2.01838921 -0.00000001 0.00000000 -0.05339495
30 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
31 -0.25991919 1.80206752 -0.00000001 -0.00000009 1.37810595
32 -4.51325547 -0.65096434 0.00000009 -0.00000005 -0.08042099
33 0.00000008 0.00000003 1.13973970 -0.21392013 0.00000003
34 -1.80206752 -0.25991919 0.00000005 0.00000047 0.92825405
35 0.00000015 0.00000005 2.16086676 1.63756477 -0.00000019
36 0.00000030 0.00000010 -5.27444622 -0.11326866 0.00000002
37 -0.00000002 -0.00000001 9.23262619 -3.11668784 0.00000035
38 -0.00000020 -0.00000007 8.36251910 -0.72273359 0.00000008
39 -0.00000008 -0.00000003 1.61770301 0.16473501 -0.00000002
40 0.22783451 -1.57961851 -0.00000000 0.00000001 -0.12859618
41 1.57961851 0.22783451 0.00000001 -0.00000004 -0.08661883
42 -0.00000007 -0.00000002 2.73362711 1.15881812 -0.00000013
43 -1.25459601 8.69834478 0.00000003 0.00000007 -1.02171174
44 -8.69834478 -1.25459601 -0.00000016 -0.00000037 -0.68819676
45 0.00000031 0.00000011 -13.03468617 -0.05703914 0.00000001
46 0.09304482 -0.64509685 -0.00000000 0.00000002 -0.36663042
47 0.64509685 0.09304482 0.00000001 -0.00000013 -0.24695211
48 -0.00000001 -0.00000000 -3.15911038 -0.48666753 0.00000006
49 -0.00000003 -0.00000001 0.53135853 0.40934854 -0.00000004
50 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
51 -0.00469059 0.03252070 0.00000000 -0.00000008 1.21494536
52 -0.00000002 -0.00000001 0.53135853 0.40934854 -0.00000005
53 -0.03252070 -0.00469059 -0.00000000 0.00000042 0.81835358
54 -0.00000001 -0.00000000 0.71161516 0.89534487 -0.00000010
55 0.00000003 0.00000001 0.31721661 0.30895361 -0.00000003
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.05818366 -0.40339800 -0.00000000 -0.00000007 1.10511270
58 0.00000002 0.00000001 0.31721661 0.30895361 -0.00000003
59 0.40339800 0.05818366 0.00000000 0.00000038 0.74437334
60 -0.00000002 -0.00000001 4.42774412 1.96568544 -0.00000022
61 0.65096434 -4.51325547 -0.00000002 -0.00000001 0.11939473
62 2.01838921 0.29112011 0.00000004 0.00000002 0.03596536
63 -0.00000008 -0.00000003 1.13973970 0.21392013 -0.00000003
64 0.29112011 -2.01838921 -0.00000001 -0.00000000 0.05339495
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
66 0.25991919 -1.80206752 -0.00000001 0.00000009 -1.37810595
67 4.51325547 0.65096434 0.00000009 0.00000005 0.08042099
68 -0.00000008 -0.00000003 1.13973970 0.21392013 -0.00000003
69 1.80206752 0.25991919 0.00000005 -0.00000047 -0.92825405
70 -0.00000015 -0.00000005 2.16086676 -1.63756477 0.00000019
66 67 68 69 70
1 0.00000005 1.07514156 2.40770791 57.79072331 -59.65993031
2 0.00000082 34.95262318 -1.88544305 -26.93753256 32.67581834
3 0.00000018 4.14820071 1.01315439 -32.90234158 42.06331240
4 -0.00000005 0.43429455 -0.48880377 -16.54317833 16.34159233
5 -0.08661883 -0.00000000 0.00000000 0.00000000 -0.00000000
6 0.12859618 0.00000001 -0.00000000 -0.00000000 0.00000000
7 0.00000031 -17.46325318 5.01731199 0.81088966 0.48769020
8 -0.68819676 0.00000001 0.00000000 -0.00000000 0.00000000
9 1.02171174 -0.00000003 -0.00000000 0.00000001 -0.00000001
10 -0.00000003 81.76000764 -11.79196324 -1.21916038 2.12844169
11 -0.24695211 -0.00000000 0.00000000 0.00000000 0.00000000
12 0.36663042 0.00000000 0.00000000 -0.00000000 0.00000000
13 -0.00000013 4.83883076 1.33930347 -0.21503255 3.27247113
14 -0.00000011 0.11891282 0.07594566 3.66861531 -3.81308962
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.81835358 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00000011 0.11891282 0.07594566 3.66861531 -3.81308962
18 1.21494536 -0.00000000 -0.00000000 -0.00000000 0.00000000
19 -0.00000023 1.48829112 3.07096707 3.45927852 -3.12254628
20 -0.00000008 3.80282843 -0.52974748 3.15981893 -3.80993739
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.74437334 -0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00000008 3.80282843 -0.52974748 3.15981893 -3.80993739
24 1.10511270 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00000052 18.83903713 -0.63371214 2.33091612 -1.46792470
26 0.08042099 -0.00000000 -0.00000000 0.00000000 -0.00000000
27 -0.05339495 0.00000001 0.00000000 -0.00000000 0.00000000
28 0.00000006 -11.96529919 2.29849441 0.44800045 0.26971963
29 0.03596536 -0.00000000 -0.00000000 0.00000000 -0.00000000
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.92825405 -0.00000000 -0.00000000 0.00000000 -0.00000000
32 -0.11939473 0.00000002 0.00000000 -0.00000001 0.00000000
33 0.00000006 -11.96529919 2.29849441 0.44800045 0.26971963
34 1.37810595 0.00000001 0.00000000 -0.00000000 0.00000000
35 -0.00000043 -23.55834069 6.85763655 -0.21335600 1.14252920
36 0.00000005 -1.07514156 -2.40770791 57.79072330 59.65993031
37 0.00000082 -34.95262318 1.88544305 -26.93753256 -32.67581835
38 0.00000018 -4.14820071 -1.01315439 -32.90234158 -42.06331240
39 -0.00000005 -0.43429455 0.48880377 -16.54317833 -16.34159233
40 0.08661883 -0.00000000 0.00000000 -0.00000000 -0.00000000
41 -0.12859618 0.00000001 -0.00000000 0.00000000 0.00000000
42 -0.00000031 -17.46325318 5.01731199 -0.81088966 0.48769020
43 0.68819676 0.00000001 0.00000000 0.00000000 0.00000000
44 -1.02171174 -0.00000003 -0.00000000 -0.00000001 -0.00000001
45 0.00000003 81.76000764 -11.79196324 1.21916038 2.12844169
46 0.24695211 -0.00000000 0.00000000 -0.00000000 0.00000000
47 -0.36663042 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000013 4.83883076 1.33930347 0.21503255 3.27247113
49 -0.00000011 -0.11891282 -0.07594566 3.66861531 3.81308962
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.81835358 -0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00000011 -0.11891282 -0.07594566 3.66861531 3.81308962
53 1.21494536 0.00000000 0.00000000 -0.00000000 0.00000000
54 -0.00000023 -1.48829112 -3.07096707 3.45927852 3.12254628
55 -0.00000008 -3.80282843 0.52974748 3.15981893 3.80993739
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.74437334 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00000008 -3.80282843 0.52974748 3.15981893 3.80993739
59 1.10511270 -0.00000000 -0.00000000 0.00000000 -0.00000000
60 -0.00000052 -18.83903713 0.63371214 2.33091612 1.46792470
61 -0.08042099 -0.00000000 -0.00000000 -0.00000000 -0.00000000
62 0.05339495 0.00000001 0.00000000 0.00000000 0.00000000
63 -0.00000006 -11.96529919 2.29849441 -0.44800045 0.26971963
64 -0.03596536 -0.00000000 -0.00000000 -0.00000000 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.92825405 -0.00000000 -0.00000000 -0.00000000 -0.00000000
67 0.11939473 0.00000002 0.00000000 0.00000001 0.00000000
68 -0.00000006 -11.96529919 2.29849441 -0.44800045 0.26971963
69 -1.37810595 0.00000001 0.00000000 0.00000000 0.00000000
70 0.00000043 -23.55834069 6.85763655 0.21335600 1.14252920
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.86760198
2 -0.22936176
3 0.15844119
4 0.32778185
5 0.36606597
6 0.36606597
7 0.65297615
8 0.68314306
9 0.68314306
10 0.95533123
11 1.02580829
12 1.20285106
13 1.56274193
14 1.56274193
15 1.80470562
16 1.80470562
17 1.92590154
18 2.07671908
19 2.07671908
20 2.36730840
21 2.36730840
22 2.42733265
23 2.42733265
24 2.51117025
25 2.79047811
26 3.13615131
27 3.15440808
28 3.15440808
29 3.33002155
30 4.12666030
31 4.12666030
32 4.31865273
33 4.71390831
34 4.71390831
35 4.87567933
36 5.55248858
37 5.55248858
38 5.90747311
39 5.90747311
40 6.51364943
41 6.51364943
42 7.25865487
43 7.25865487
44 7.30464629
45 7.30464629
46 7.47326042
47 7.58681294
48 7.58681294
49 7.58837673
50 7.84546988
51 7.84546988
52 8.18988870
53 8.18988870
54 8.52214019
55 8.67728167
56 8.67728167
57 9.28906786
58 9.34164068
59 9.62456816
60 9.62456816
61 9.65889435
62 9.65889435
63 9.71119856
64 11.85265936
65 11.94411657
66 11.94411657
67 12.15811779
68 15.08465932
69 24.53935974
70 25.53948321
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.11097560
2 0.16348849
3 0.23087431
4 0.43840942
5 0.43840942
6 0.50271390
7 0.74500446
8 0.74500446
9 0.75071680
10 1.03189016
11 1.06634354
12 1.31685485
13 1.64202721
14 1.64202721
15 1.85067264
16 1.85067264
17 2.02152486
18 2.14220593
19 2.14220593
20 2.42299929
21 2.42299929
22 2.46686670
23 2.46686670
24 2.57550155
25 2.85857687
26 3.18771867
27 3.18771867
28 3.20661741
29 3.38183771
30 4.17997011
31 4.17997011
32 4.38158685
33 4.76243735
34 4.76243735
35 4.93412581
36 5.58610034
37 5.58610034
38 5.94921732
39 5.94921732
40 6.54354175
41 6.54354175
42 7.31413713
43 7.31413713
44 7.33944198
45 7.33944198
46 7.50412406
47 7.61894876
48 7.61894876
49 7.63802317
50 7.89181916
51 7.89181916
52 8.22462160
53 8.22462160
54 8.57046176
55 8.71920344
56 8.71920344
57 9.34403775
58 9.40041055
59 9.67204809
60 9.67204809
61 9.70440135
62 9.70440135
63 9.77397602
64 11.89980161
65 11.98123353
66 11.98123353
67 12.17146366
68 15.12437611
69 24.55576249
70 25.55695260
Total CPU time for UHF = 1.897 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.986 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 | 0.409925 | 11.154628 |
| 2 | 0.607699 | 16.536337 |
| 3 | 0.615763 | 16.755764 |
| 4 | 0.615763 | 16.755764 |
| 5 | 0.947334 | 25.778267 |
| 6 | 0.953495 | 25.945929 |
| 7 | 0.953495 | 25.945929 |
| 8 | 1.050819 | 28.594232 |
| 9 | 1.192539 | 32.450641 |
| 10 | 1.238499 | 33.701263 |
| 11 | 1.284991 | 34.966379 |
| 12 | 1.285827 | 34.989148 |
| 13 | 1.285827 | 34.989148 |
| 14 | 1.469674 | 39.991860 |
| 15 | 1.548329 | 42.132177 |
| 16 | 1.564973 | 42.585078 |
| 17 | 1.564973 | 42.585078 |
| 18 | 1.804357 | 49.099057 |
| 19 | 1.804357 | 49.099057 |
| 20 | 1.875412 | 51.032559 |
-------------------------------------------------------------
*** 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| -23.608653 -3.019800| 1.085491 -2.001674| 0.901678 0.945584| -22.629889 -4.912551|
| 2| -6.241251 4.448748| -0.166090 -0.591977| 0.965935 0.969367| -6.401684 3.874905|
| 3| 4.311404 6.282410| -0.188622 -0.860921| 0.990914 0.955915| 4.124496 5.459443|
| 4| 8.919399 11.929728| -0.330646 -0.965861| 0.980489 0.962100| 8.595204 11.000473|
| 5| 9.961163 11.929728| -0.656665 -0.965861| 0.975384 0.962100| 9.320662 11.000473|
| 6| 9.961163 13.679542| -0.656665 -1.690495| 0.975384 0.921305| 9.320662 12.122081|
| 7| 17.768386 20.272604| -0.571902 -0.822548| 0.968181 0.914318| 17.214682 19.520534|
| 8| 18.589270 20.272604| -0.679663 -0.822548| 0.907582 0.914318| 17.972419 19.520534|
| 9| 18.589270 20.428045| -0.679663 -1.055496| 0.907582 0.918414| 17.972419 19.458662|
| 10| 25.995887 28.079161| -0.831844 -1.042718| 0.931537 0.818359| 25.220993 27.225844|
| 11| 27.913665 29.016686| -1.206693 -0.483939| 0.544585 0.401628| 27.256518 28.822322|
| 12| 32.731245 35.833446| -0.932129 -1.423588| 0.870002 0.780844| 31.920290 34.721845|
| 13| 42.524374 44.681836| -0.903158 -1.043139| 0.848036 0.815153| 41.758463 43.831518|
| 14| 42.524374 44.681836| -0.903158 -1.043139| 0.848036 0.815153| 41.758463 43.831518|
| 15| 49.108541 50.359367| -0.269722 -0.233301| 0.799285 0.752162| 48.892957 50.183887|
| 16| 49.108541 50.359367| -0.269722 -0.233301| 0.799285 0.752162| 48.892957 50.183887|
| 17| 52.406450 55.008493| -1.739858 -1.330032| 0.554964 0.288086| 51.440892 54.625329|
| 18| 56.510405 58.292393| -1.538240 -1.631050| 0.802056 0.805359| 55.276650 56.978812|
| 19| 56.510405 58.292393| -1.538240 -1.631050| 0.802056 0.805359| 55.276650 56.978812|
| 20| 64.417743 65.933169| -1.210855 -1.187017| 0.905012 0.828638| 63.321905 64.949561|
| 21| 64.417743 65.933169| -1.210855 -1.187017| 0.905012 0.828638| 63.321905 64.949561|
| 22| 66.051086 67.126862| -1.043459 -1.071141| 0.914537 0.909912| 65.096804 66.152218|
| 23| 66.051086 67.126862| -1.043459 -1.071141| 0.914537 0.909912| 65.096804 66.152218|
| 24| 68.332423 70.082967| -0.901199 -1.676057| 0.393215 0.596531| 67.978058 69.083147|
| 25| 75.932777 77.785839| -4.356929 -4.103254| 0.277886 0.327137| 74.722048 76.443510|
| 26| 85.339024 86.742243| -0.692717 -2.138331| 0.186805 0.299257| 85.209621 86.102333|
| 27| 85.835816 86.742243| -1.613486 -2.138331| 0.665008 0.299257| 84.762835 86.102333|
| 28| 85.835816 87.256504| -1.613486 1.404086| 0.665008 0.082430| 84.762835 87.372243|
| 29| 90.614502 92.024492| -0.738414 -0.908222| 0.148377 0.109628| 90.504939 91.924925|
| 30| 112.292146 113.742780| -0.954839 -0.643038| 0.484830 0.406066| 111.829211 113.481664|
| 31| 112.292146 113.742780| -0.954839 -0.643038| 0.484830 0.406066| 111.829211 113.481664|
| 32| 117.516526 119.229051| -2.321182 -2.161907| 0.368003 0.441156| 116.662324 118.275313|
| 33| 128.271979 129.592521| -1.173794 -1.198102| 0.795314 0.833949| 127.338443 128.593366|
| 34| 128.271979 129.592521| -1.173794 -1.198102| 0.795314 0.833949| 127.338443 128.593366|
| 35| 132.673992 134.264402| -1.499875 -1.518611| 0.707647 0.764512| 131.612610 133.103405|
| 36| 151.090910 152.005533| -0.620005 -0.618413| 0.866841 0.854352| 150.553464 151.477190|
| 37| 151.090910 152.005533| -0.620005 -0.618413| 0.866841 0.854352| 150.553464 151.477190|
| 38| 160.750531 161.886449| -1.419526 -1.449058| 0.855054 0.857017| 159.536761 160.644581|
| 39| 160.750531 161.886449| -1.419526 -1.449058| 0.855054 0.857017| 159.536761 160.644581|
| 40| 177.245429 178.058841| 0.997821 1.780643| 0.114321 0.080553| 177.359500 178.202277|
| 41| 177.245429 178.058841| 0.997821 1.780643| 0.114321 0.080553| 177.359500 178.202277|
| 42| 197.518060 199.027809| -0.932308 -1.055291| 0.708773 0.739216| 196.857265 198.247721|
| 43| 197.518060 199.027809| -0.932308 -1.055291| 0.708773 0.739216| 196.857265 198.247721|
| 44| 198.769550 199.716389| -3.055190 -2.707557| 0.103365 0.410005| 198.453749 198.606278|
| 45| 198.769550 199.716389| -3.055190 -2.707557| 0.103365 0.410005| 198.453749 198.606278|
| 46| 203.357774 204.197617| -1.495430 -1.469851| 0.879523 0.875709| 202.042509 202.910455|
| 47| 206.447696 207.322156| -1.635116 -1.416671| 0.209444 0.490292| 206.105231 206.627574|
| 48| 206.447696 207.322156| -1.635116 -1.416671| 0.209444 0.490292| 206.105231 206.627574|
| 49| 206.490248 207.841197| -1.399941 -1.327001| 0.799131 0.730549| 205.371512 206.871757|
| 50| 213.486109 214.747338| -2.185343 -2.313701| 0.550602 0.476477| 212.282856 213.644913|
| 51| 213.486109 214.747338| -2.185343 -2.313701| 0.550602 0.476477| 212.282856 213.644913|
| 52| 222.858223 223.803353| -4.976683 -4.924866| 0.260368 0.247720| 221.562453 222.583364|
| 53| 222.858223 223.803353| -4.976683 -4.924866| 0.260368 0.247720| 221.562453 222.583364|
| 54| 231.899247 233.214143| -2.387493 -2.398005| 0.598991 0.690197| 230.469159 231.559047|
| 55| 236.120861 237.261611| -1.921224 -1.993397| 0.695335 0.691994| 234.784967 235.882191|
| 56| 236.120861 237.261611| -1.921224 -1.993397| 0.695335 0.691994| 234.784967 235.882191|
| 57| 252.768411 254.264218| -2.533468 -2.659778| 0.881049 0.866267| 250.536303 251.960139|
| 58| 254.198991 255.798200| -3.036914 -3.649964| 0.783822 0.395560| 251.818589 254.354419|
| 59| 261.897839 263.189834| -1.908061 -2.029445| 0.797956 0.807277| 260.375291 261.551510|
| 60| 261.897839 263.189834| -1.908061 -2.029445| 0.797956 0.807277| 260.375291 261.551510|
| 61| 262.831903 264.070211| -1.716574 -1.872565| 0.461215 0.418480| 262.040192 263.286581|
| 62| 262.831903 264.070211| -1.716574 -1.872565| 0.461215 0.418480| 262.040192 263.286581|
| 63| 264.255173 265.963434| -4.811793 -5.410396| 0.277572 0.222117| 262.919552 264.761695|
| 64| 322.527289 323.810095| 0.460089 4.221507| 0.127501 0.041963| 322.585951 323.987243|
| 65| 325.015967 326.025970| 0.179986 0.593671| 0.143916 0.095412| 325.041869 326.082614|
| 66| 325.015967 326.025970| 0.179986 0.593671| 0.143916 0.095412| 325.041869 326.082614|
| 67| 330.839236 331.202396| -1.379256 -0.881883| 0.212713 0.701758| 330.545850 330.583528|
| 68| 410.474488 411.555237| -1.266134 -1.146388| 0.520197 0.585903| 409.815849 410.883564|
| 69| 667.749991 668.196332| -1.575329 -1.570309| 0.926681 0.934199| 666.290163 666.729350|
| 70| 694.964736 695.440103| -1.963383 -1.982588| 0.649875 0.650030| 693.688782 694.151360|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -4.912551 eV
UG0W0 HOMO-LUMO gap : -4.912551 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.836541 au
RPA@UG0W0 correlation energy: -0.031235 au
GM@UG0W0 total energy : -0.864142 au
GM@UG0W0 correlation energy: -0.058837 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.342147 | -9.310290 |
| 2 | 0.021556 | 0.586573 |
| 3 | 0.132658 | 3.609802 |
| 4 | 0.165866 | 4.513440 |
| 5 | 0.305481 | 8.312548 |
| 6 | 0.305481 | 8.312548 |
| 7 | 0.365577 | 9.947853 |
| 8 | 0.580287 | 15.790423 |
| 9 | 0.617709 | 16.808714 |
| 10 | 0.617709 | 16.808714 |
| 11 | 0.674190 | 18.345655 |
| 12 | 0.725194 | 19.733521 |
| 13 | 0.838360 | 22.812930 |
| 14 | 0.838360 | 22.812930 |
| 15 | 0.900132 | 24.493827 |
| 16 | 0.921625 | 25.078684 |
| 17 | 0.969872 | 26.391563 |
| 18 | 1.154900 | 31.426417 |
| 19 | 1.197446 | 32.584160 |
| 20 | 1.197446 | 32.584160 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -9.310290 eV f = 0.0000 <S**2> = 0.0290
-------------------------------------------------------------
2A -> 1B = 0.987819
2A -> 3B = 0.125444
-------------------------------------------------------------
Excitation n. 2: 0.586573 eV f = 0.0000 <S**2> = 1.9944
-------------------------------------------------------------
1A -> 1B = 0.668025
1A -> 3B = 0.146689
2A -> 2B = -0.652703
2A -> 6B = -0.316363
-------------------------------------------------------------
Excitation n. 3: 3.609802 eV f = 0.0000 <S**2> = 0.1382
-------------------------------------------------------------
1A -> 1B = -0.662782
1A -> 3B = -0.175881
2A -> 2B = -0.721881
-------------------------------------------------------------
Excitation n. 4: 4.513440 eV f = 0.0000 <S**2> = 0.9796
-------------------------------------------------------------
2A -> 1B = 0.128950
2A -> 3B = -0.986377
-------------------------------------------------------------
Excitation n. 5: 8.312548 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = 0.997398
-------------------------------------------------------------
Excitation n. 6: 8.312548 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = -0.997398
-------------------------------------------------------------
Excitation n. 7: 9.947853 eV f = 0.0000 <S**2> = 0.8805
-------------------------------------------------------------
1A -> 1B = 0.233949
2A -> 2B = -0.223712
2A -> 6B = 0.942361
-------------------------------------------------------------
Excitation n. 8: 15.790423 eV f = 0.0000 <S**2> = 0.7122
-------------------------------------------------------------
1A -> 2B = -0.472871
1A -> 6B = -0.251326
2A -> 9B = 0.839486
-------------------------------------------------------------
Excitation n. 9: 16.808714 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.209178
2A -> 7B = 0.976118
-------------------------------------------------------------
Excitation n. 10: 16.808714 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.209178
2A -> 8B = -0.976118
-------------------------------------------------------------
Excitation n. 11: 18.345655 eV f = 0.0000 <S**2> = 0.3023
-------------------------------------------------------------
1A -> 2B = -0.779982
1A -> 6B = -0.307622
2A -> 9B = -0.534674
-------------------------------------------------------------
Excitation n. 12: 19.733521 eV f = 0.0000 <S**2> = 1.0010
-------------------------------------------------------------
1A -> 1B = 0.235604
1A -> 3B = -0.955333
1A -> 10B = -0.126628
-------------------------------------------------------------
Excitation n. 13: 22.812930 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.972246
2A -> 8B = -0.211547
-------------------------------------------------------------
Excitation n. 14: 22.812930 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.972246
2A -> 7B = 0.211547
-------------------------------------------------------------
Excitation n. 15: 24.493827 eV f = 0.0000 <S**2> = 0.9981
-------------------------------------------------------------
1A -> 2B = -0.312525
1A -> 6B = 0.610720
1A -> 12B = 0.135001
2A -> 10B = -0.705975
-------------------------------------------------------------
Excitation n. 16: 25.078684 eV f = 0.0000 <S**2> = 0.9822
-------------------------------------------------------------
1A -> 2B = 0.260070
1A -> 6B = -0.659762
2A -> 10B = -0.699406
-------------------------------------------------------------
Excitation n. 17: 26.391563 eV f = 0.0000 <S**2> = 0.9980
-------------------------------------------------------------
1A -> 9B = 0.172873
2A -> 11B = -0.980608
-------------------------------------------------------------
Excitation n. 18: 31.426417 eV f = 0.0000 <S**2> = 0.9924
-------------------------------------------------------------
1A -> 3B = 0.114289
1A -> 9B = 0.157836
1A -> 10B = -0.141420
2A -> 12B = 0.961619
-------------------------------------------------------------
Excitation n. 19: 32.584160 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.995868
-------------------------------------------------------------
Excitation n. 20: 32.584160 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.995868
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 = -0.8053058122
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.469 seconds
Total CPU time for QuAcK = 18.549 seconds
Reference in New Issue Copy Permalink