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sfBSE/output/H2/SF-BSE/h2_sf_bse_6.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000104 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.495603 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 1.4172945941
------------------
Nuclear repulsion energy = 0.7055696142
------------------
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 = 1.111 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7450715922 | -0.7482927964 | 1.000000 |
| 2 | -0.7765215855 | -0.6752104596 | 0.014162 |
| 3 | -0.7801563947 | -0.6519910163 | 0.005674 |
| 4 | -0.7808401447 | -0.6438499924 | 0.003387 |
| 5 | -0.7810120790 | -0.6406593148 | 0.002013 |
| 6 | -0.7810607381 | -0.6392892767 | 0.001195 |
| 7 | -0.7810752855 | -0.6386633844 | 0.000709 |
| 8 | -0.7810797939 | -0.6383665391 | 0.000420 |
| 9 | -0.7810812315 | -0.6382227380 | 0.000249 |
| 10 | -0.7810817007 | -0.6381522641 | 0.000148 |
| 11 | -0.7810818568 | -0.6381175101 | 0.000088 |
| 12 | -0.7810819094 | -0.6381003139 | 0.000052 |
| 13 | -0.7810819274 | -0.6380917901 | 0.000031 |
| 14 | -0.7810819336 | -0.6380875610 | 0.000018 |
| 15 | -0.7810819357 | -0.6380854617 | 0.000011 |
| 16 | -0.7810819365 | -0.6380844193 | 0.000006 |
| 17 | -0.7810819367 | -0.6380839017 | 0.000004 |
| 18 | -0.7810819368 | -0.6380836446 | 0.000002 |
| 19 | -0.7810819368 | -0.6380835169 | 0.000001 |
| 20 | -0.7810819369 | -0.6380834535 | 0.000001 |
| 21 | -0.7810819369 | -0.6380834220 | 0.000000 |
| 22 | -0.7810819369 | -0.6380834063 | 0.000000 |
| 23 | -0.7810819369 | -0.6380833986 | 0.000000 |
| 24 | -0.7810819369 | -0.6380833947 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8566291135 au
One-electron a energy: -1.8566291135 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1871011493 au
Kinetic a energy: 1.1871011493 au
Kinetic b energy: 0.0000000000 au
Potential energy: -3.0437302628 au
Potential a energy: -3.0437302628 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3699775624 au
Two-electron aa energy: 0.3699775624 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0080609571 au
Hartree aa energy: 1.0080609571 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6380833947 au
Exchange a energy: -0.6380833947 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.4866515511 au
Nuclear repulsion: 0.7055696142 au
UHF energy: -0.7810819369 au
-------------------------------------------------
UHF HOMO a energy: -5.862920 eV
UHF LUMO a energy: 4.102467 eV
UHF HOMOa-LUMOa gap: 9.965387 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -3.508724 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 -0.94444133 0.56217465 0.03376820 0.11260211 0.00000002
2 0.00338299 0.13718855 -0.11778678 -1.30331543 -0.00000012
3 0.22716986 0.11198293 1.25584781 1.69547803 0.00000016
4 0.23423323 1.29997395 -1.05149054 -3.83850482 -0.00000034
5 -0.00000001 0.00000008 -0.00000000 0.00000057 -0.38402165
6 -0.00000001 0.00000017 -0.00000000 0.00000124 0.16506628
7 0.00048711 -0.02477230 -0.02026699 0.10213482 0.00000001
8 0.00000001 -0.00000027 0.00000001 -0.00000202 1.35186269
9 0.00000003 -0.00000059 0.00000002 -0.00000435 -0.58107908
10 -0.04694087 0.10815972 0.13331643 -1.00349268 -0.00000010
11 -0.00000004 0.00000018 -0.00000002 0.00000110 -0.72368577
12 -0.00000009 0.00000039 -0.00000005 0.00000236 0.31106611
13 0.01416129 0.00318260 -0.00920963 -0.69089104 -0.00000007
14 -0.00003328 0.00084241 -0.01109468 -0.01054120 -0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00070341
17 -0.00003328 0.00084241 -0.01109468 -0.01054120 -0.00000000
18 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00030235
19 -0.00364075 0.00335356 -0.01451485 -0.06378355 -0.00000001
20 -0.00567586 0.02233677 -0.15880599 -0.28533543 -0.00000003
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00000000 0.00000000 -0.00000000 0.00000002 -0.01002457
23 -0.00567586 0.02233677 -0.15880599 -0.28533543 -0.00000003
24 -0.00000001 0.00000001 -0.00000000 0.00000004 0.00430892
25 -0.00525547 0.05868643 -0.16885592 -0.70760215 -0.00000007
26 -0.00000001 0.00000011 -0.00000000 0.00000084 -0.55989314
27 -0.00000001 0.00000011 -0.00000000 0.00000081 0.10762739
28 0.00533118 -0.01241145 -0.01703511 0.07564946 0.00000001
29 -0.00000000 0.00000005 -0.00000000 0.00000037 -0.25039183
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000000 0.00000005 -0.00000000 0.00000037 -0.24865489
32 -0.00000001 0.00000025 -0.00000001 0.00000180 0.24066216
33 0.00533118 -0.01241145 -0.01703511 0.07564946 0.00000001
34 -0.00000001 0.00000011 -0.00000000 0.00000080 0.10688079
35 0.01135308 -0.02312422 -0.06393814 0.10169135 0.00000001
36 -0.94444133 -0.56217465 0.03376820 -0.11260211 -0.00000002
37 0.00338299 -0.13718855 -0.11778678 1.30331543 0.00000012
38 0.22716986 -0.11198293 1.25584781 -1.69547803 -0.00000016
39 0.23423323 -1.29997395 -1.05149054 3.83850482 0.00000034
40 0.00000001 0.00000008 0.00000000 0.00000057 -0.38402165
41 0.00000001 0.00000017 0.00000000 0.00000124 0.16506628
42 -0.00048711 -0.02477230 0.02026699 0.10213482 0.00000001
43 -0.00000001 -0.00000027 -0.00000001 -0.00000202 1.35186269
44 -0.00000003 -0.00000059 -0.00000002 -0.00000435 -0.58107908
45 0.04694087 0.10815972 -0.13331643 -1.00349268 -0.00000010
46 0.00000004 0.00000018 0.00000002 0.00000110 -0.72368577
47 0.00000009 0.00000039 0.00000005 0.00000236 0.31106611
48 -0.01416129 0.00318260 0.00920963 -0.69089104 -0.00000007
49 -0.00003328 -0.00084241 -0.01109468 0.01054120 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00070341
52 -0.00003328 -0.00084241 -0.01109468 0.01054120 0.00000000
53 -0.00000000 0.00000000 0.00000000 0.00000000 0.00030235
54 -0.00364075 -0.00335356 -0.01451485 0.06378355 0.00000001
55 -0.00567586 -0.02233677 -0.15880599 0.28533543 0.00000003
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
57 -0.00000000 -0.00000000 -0.00000000 -0.00000002 0.01002457
58 -0.00567586 -0.02233677 -0.15880599 0.28533543 0.00000003
59 -0.00000001 -0.00000001 -0.00000000 -0.00000004 -0.00430892
60 -0.00525547 -0.05868643 -0.16885592 0.70760215 0.00000007
61 0.00000001 0.00000011 0.00000000 0.00000084 -0.55989314
62 0.00000001 0.00000011 0.00000000 0.00000081 0.10762739
63 -0.00533118 -0.01241145 0.01703511 0.07564946 0.00000001
64 0.00000000 0.00000005 0.00000000 0.00000037 -0.25039183
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000005 0.00000000 0.00000037 -0.24865489
67 0.00000001 0.00000025 0.00000001 0.00000180 0.24066216
68 -0.00533118 -0.01241145 0.01703511 0.07564946 0.00000001
69 0.00000001 0.00000011 0.00000000 0.00000080 0.10688079
70 -0.01135308 -0.02312422 0.06393814 0.10169135 0.00000001
6 7 8 9 10
1 0.00000064 -0.22989345 0.00000000 0.00000000 1.66298835
2 -0.00000445 0.08531178 0.00000012 0.00000000 0.88478217
3 0.00000571 1.33484703 0.00000054 0.00000000 -3.98451661
4 -0.00001211 -0.51541011 -0.00000027 -0.00000000 0.33800892
5 -0.16506628 0.00000013 -0.24822182 -0.53682401 0.00000000
6 -0.38402165 0.00000029 -0.53682401 0.24822182 0.00000001
7 0.00000034 -0.46545492 -0.00000027 -0.00000000 -0.10211382
8 0.58107908 -0.00000046 0.86339845 1.86725335 -0.00000002
9 1.35186269 -0.00000099 1.86725335 -0.86339845 -0.00000004
10 -0.00000339 1.80739249 0.00000108 0.00000000 0.37506576
11 -0.31106611 0.00000052 -0.88900762 -1.92263774 0.00000005
12 -0.72368577 0.00000111 -1.92263774 0.88900762 0.00000010
13 -0.00000244 -1.65055676 -0.00000101 -0.00000000 -0.52129023
14 -0.00000004 -0.01367846 -0.00000001 0.00000000 0.02448362
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00030235 0.00000000 -0.00403400 -0.00872424 0.00000000
17 -0.00000004 -0.01367846 -0.00000001 -0.00000000 0.02448362
18 0.00070341 0.00000001 -0.00872424 0.00403400 0.00000000
19 -0.00000022 0.00190999 0.00000000 0.00000000 0.05383909
20 -0.00000097 -0.03318476 0.00000002 -0.00000001 0.66667289
21 0.00000000 0.00000000 -0.00000001 -0.00000001 0.00000000
22 -0.00430892 0.00000006 -0.08414421 -0.18197689 0.00000001
23 -0.00000097 -0.03318476 0.00000001 0.00000001 0.66667289
24 -0.01002457 0.00000013 -0.18197689 0.08414421 0.00000002
25 -0.00000241 -0.29221101 -0.00000016 -0.00000000 0.60231711
26 -0.24066216 0.00000019 -0.35061869 -0.75827555 0.00000001
27 -0.25039183 0.00000018 -0.33911113 0.15680145 0.00000001
28 0.00000025 -0.30458153 -0.00000018 -0.00000000 -0.07013438
29 -0.10762739 0.00000008 -0.15680145 -0.33911113 0.00000000
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
31 -0.10688079 0.00000010 -0.18142094 -0.39235519 0.00000000
32 -0.55989314 0.00000041 -0.75827555 0.35061869 0.00000001
33 0.00000025 -0.30458153 -0.00000018 0.00000000 -0.07013438
34 -0.24865489 0.00000022 -0.39235519 0.18142094 0.00000001
35 0.00000033 -0.78389852 -0.00000047 -0.00000000 -0.09424732
36 -0.00000064 -0.22989345 0.00000000 0.00000000 1.66298835
37 0.00000445 0.08531178 0.00000012 0.00000000 0.88478217
38 -0.00000571 1.33484703 0.00000054 0.00000000 -3.98451661
39 0.00001211 -0.51541011 -0.00000027 -0.00000000 0.33800892
40 -0.16506628 -0.00000013 0.24822182 0.53682401 -0.00000000
41 -0.38402165 -0.00000029 0.53682401 -0.24822182 -0.00000001
42 0.00000034 0.46545492 0.00000027 0.00000000 0.10211382
43 0.58107908 0.00000046 -0.86339845 -1.86725335 0.00000002
44 1.35186269 0.00000099 -1.86725335 0.86339845 0.00000004
45 -0.00000339 -1.80739249 -0.00000108 -0.00000000 -0.37506576
46 -0.31106611 -0.00000052 0.88900762 1.92263774 -0.00000005
47 -0.72368577 -0.00000111 1.92263774 -0.88900762 -0.00000010
48 -0.00000244 1.65055676 0.00000101 0.00000000 0.52129023
49 0.00000004 -0.01367846 -0.00000001 0.00000000 0.02448362
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00030235 0.00000000 -0.00403400 -0.00872424 0.00000000
52 0.00000004 -0.01367846 -0.00000001 -0.00000000 0.02448362
53 -0.00070341 0.00000001 -0.00872424 0.00403400 0.00000000
54 0.00000022 0.00190999 0.00000000 0.00000000 0.05383909
55 0.00000097 -0.03318476 0.00000002 -0.00000001 0.66667289
56 -0.00000000 0.00000000 -0.00000001 -0.00000001 0.00000000
57 0.00430892 0.00000006 -0.08414421 -0.18197689 0.00000001
58 0.00000097 -0.03318476 0.00000001 0.00000001 0.66667289
59 0.01002457 0.00000013 -0.18197689 0.08414421 0.00000002
60 0.00000241 -0.29221101 -0.00000016 -0.00000000 0.60231711
61 -0.24066216 -0.00000019 0.35061869 0.75827555 -0.00000001
62 -0.25039183 -0.00000018 0.33911113 -0.15680145 -0.00000001
63 0.00000025 0.30458153 0.00000018 0.00000000 0.07013438
64 -0.10762739 -0.00000008 0.15680145 0.33911113 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.10688079 -0.00000010 0.18142094 0.39235519 -0.00000000
67 -0.55989314 -0.00000041 0.75827555 -0.35061869 -0.00000001
68 0.00000025 0.30458153 0.00000018 -0.00000000 0.07013438
69 -0.24865489 -0.00000022 0.39235519 -0.18142094 -0.00000001
70 0.00000033 0.78389852 0.00000047 0.00000000 0.09424732
11 12 13 14 15
1 0.15610530 1.92051492 0.00000008 -0.00000001 0.00000000
2 3.87912085 3.41396457 0.00000023 -0.00000002 0.00000000
3 21.94329802 -9.68758737 0.00000033 -0.00000003 0.00000000
4 0.57113161 1.99310139 0.00000005 -0.00000000 0.00000000
5 -0.00000002 -0.00000002 0.46908129 -1.27077607 0.00000000
6 -0.00000004 -0.00000005 1.27077607 0.46908129 -0.00000001
7 -0.15821502 -0.26874560 -0.00000001 0.00000000 0.00000000
8 0.00000007 0.00000008 -1.78261764 4.82924366 -0.00000001
9 0.00000016 0.00000018 -4.82924366 -1.78261764 0.00000002
10 2.77500681 2.14382846 0.00000014 -0.00000001 0.00000000
11 -0.00000002 -0.00000002 0.33426731 -0.90555500 -0.00000001
12 -0.00000004 -0.00000005 0.90555500 0.33426731 0.00000003
13 10.15587051 -1.11140913 0.00000024 -0.00000002 0.00000000
14 -0.00299441 0.02179528 0.00000000 -0.00000000 -0.07963405
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00053765
16 0.00000000 0.00000000 -0.00161670 0.00437976 0.00000000
17 -0.00299441 0.02179528 0.00000000 0.00000000 0.07963405
18 0.00000000 0.00000000 -0.00437976 -0.00161670 0.00000000
19 0.13979855 0.12667615 0.00000001 -0.00000000 0.00000000
20 0.07927842 0.91909819 0.00000004 -0.00000001 0.53948162
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00364234
22 0.00000000 0.00000000 -0.00852296 0.02308933 -0.00000000
23 0.07927842 0.91909819 0.00000005 -0.00000000 -0.53948162
24 0.00000000 0.00000000 -0.02308933 -0.00852296 0.00000001
25 2.01804338 1.63669336 0.00000012 -0.00000001 0.00000000
26 -0.00000003 -0.00000003 0.70263725 -1.90349653 0.00000000
27 -0.00000003 -0.00000003 0.85126953 0.31422893 -0.00000001
28 -0.15285182 -0.17060777 -0.00000001 0.00000000 -0.01458242
29 -0.00000001 -0.00000002 0.31422893 -0.85126953 0.00000000
30 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00009845
31 -0.00000001 -0.00000002 0.31202537 -0.84529993 0.00000000
32 -0.00000006 -0.00000007 1.90349653 0.70263725 -0.00000000
33 -0.15285182 -0.17060777 -0.00000001 0.00000000 0.01458242
34 -0.00000003 -0.00000003 0.84529993 0.31202537 -0.00000000
35 -0.04691458 -0.27487004 -0.00000000 0.00000000 0.00000000
36 -0.15610530 -1.92051492 -0.00000008 0.00000001 0.00000000
37 -3.87912085 -3.41396457 -0.00000023 0.00000002 0.00000000
38 -21.94329802 9.68758737 -0.00000033 0.00000003 0.00000000
39 -0.57113161 -1.99310139 -0.00000005 0.00000000 0.00000000
40 -0.00000002 -0.00000002 0.46908129 -1.27077607 -0.00000000
41 -0.00000004 -0.00000005 1.27077607 0.46908129 0.00000001
42 -0.15821502 -0.26874560 -0.00000001 0.00000000 0.00000000
43 0.00000007 0.00000008 -1.78261764 4.82924366 0.00000001
44 0.00000016 0.00000018 -4.82924366 -1.78261764 -0.00000002
45 2.77500681 2.14382846 0.00000014 -0.00000001 0.00000000
46 -0.00000002 -0.00000002 0.33426731 -0.90555500 0.00000001
47 -0.00000004 -0.00000005 0.90555500 0.33426731 -0.00000003
48 10.15587051 -1.11140913 0.00000024 -0.00000002 0.00000000
49 0.00299441 -0.02179528 -0.00000000 0.00000000 -0.07963405
50 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00053765
51 0.00000000 -0.00000000 0.00161670 -0.00437976 0.00000000
52 0.00299441 -0.02179528 -0.00000000 -0.00000000 0.07963405
53 -0.00000000 -0.00000000 0.00437976 0.00161670 0.00000000
54 -0.13979855 -0.12667615 -0.00000001 0.00000000 0.00000000
55 -0.07927842 -0.91909819 -0.00000004 0.00000001 0.53948162
56 0.00000000 0.00000000 -0.00000000 0.00000000 0.00364234
57 -0.00000000 -0.00000000 0.00852296 -0.02308933 -0.00000000
58 -0.07927842 -0.91909819 -0.00000005 0.00000000 -0.53948162
59 -0.00000000 -0.00000000 0.02308933 0.00852296 0.00000001
60 -2.01804338 -1.63669336 -0.00000012 0.00000001 0.00000000
61 -0.00000003 -0.00000003 0.70263725 -1.90349653 -0.00000000
62 -0.00000003 -0.00000003 0.85126953 0.31422893 0.00000001
63 -0.15285182 -0.17060777 -0.00000001 0.00000000 0.01458242
64 -0.00000001 -0.00000002 0.31422893 -0.85126953 -0.00000000
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00009845
66 -0.00000001 -0.00000002 0.31202537 -0.84529993 -0.00000000
67 -0.00000006 -0.00000007 1.90349653 0.70263725 0.00000000
68 -0.15285182 -0.17060777 -0.00000001 0.00000000 -0.01458242
69 -0.00000003 -0.00000003 0.84529993 0.31202537 0.00000000
70 -0.04691458 -0.27487004 -0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.21373651 -0.00000000 -0.00000000 -0.00000000
2 0.00000000 0.20891786 -0.00000004 -0.00000002 -0.00000007
3 0.00000000 1.57322193 -0.00000004 -0.00000003 -0.00000008
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.73351699 0.37732101 0.10904617 0.00000000 0.00000002
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3 0.00000000 4.99438582 -2.30634594 0.00000014 0.00000010
4 0.00000000 1.85539524 -1.06780564 0.00000006 0.00000004
5 -0.00000005 -0.00000004 0.00000001 -0.10528531 0.59121944
6 -0.00000002 -0.00000008 0.00000001 0.59121944 0.10528531
7 0.00000000 -1.14480835 -3.64313066 0.00000020 0.00000014
8 0.00000024 0.00000022 -0.00000010 0.95081302 -5.33919839
9 0.00000011 0.00000048 -0.00000021 -5.33919839 -0.95081302
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15 -0.85848188 0.00000000 0.00000000 -0.00000001 -0.00000003
16 -0.00000000 -0.00000000 -0.00000000 0.01096207 -0.06155645
17 -0.00040866 0.45848770 -0.44926871 0.00000001 0.00000003
18 -0.00000000 -0.00000001 -0.00000001 -0.06155645 -0.01096207
19 0.00000000 -0.18190804 1.41116358 -0.00000006 -0.00000004
20 -0.00002310 -0.79116884 1.68085080 -0.00000008 -0.00000006
21 0.04852833 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000001 0.00000000 -0.01341474 0.07532916
23 0.00002310 -0.79116884 1.68085080 -0.00000008 -0.00000006
24 0.00000000 0.00000003 0.00000001 0.07532916 0.01341474
25 0.00000000 0.31884670 6.97038022 -0.00000033 -0.00000023
26 -0.00000014 -0.00000012 0.00000005 -0.52318613 2.93790103
27 -0.00000003 -0.00000011 0.00000005 1.31386928 0.23397595
28 0.00035678 -1.47826631 -2.17637685 0.00000016 0.00000009
29 -0.00000007 -0.00000005 0.00000002 -0.23397595 1.31386928
30 -0.74949824 0.00000000 0.00000000 -0.00000001 -0.00000002
31 -0.00000005 -0.00000005 0.00000003 -0.28233248 1.58541072
32 -0.00000007 -0.00000025 0.00000012 2.93790103 0.52318613
33 -0.00035678 -1.47826631 -2.17637685 0.00000012 0.00000010
34 -0.00000002 -0.00000010 0.00000007 1.58541072 0.28233248
35 0.00000000 -2.79840805 -3.26729702 0.00000022 0.00000016
36 0.00000000 -7.06896866 -6.79793277 0.00000034 0.00000024
37 0.00000000 0.85293032 -14.43310372 0.00000071 0.00000050
38 0.00000000 4.99438582 2.30634594 -0.00000014 -0.00000010
39 0.00000000 1.85539524 1.06780564 -0.00000006 -0.00000004
40 -0.00000005 0.00000004 0.00000001 -0.10528531 0.59121944
41 -0.00000002 0.00000008 0.00000001 0.59121944 0.10528531
42 0.00000000 1.14480835 -3.64313066 0.00000020 0.00000014
43 0.00000024 -0.00000022 -0.00000010 0.95081302 -5.33919839
44 0.00000011 -0.00000048 -0.00000021 -5.33919839 -0.95081302
45 0.00000000 -5.85566320 21.48918222 -0.00000116 -0.00000081
46 -0.00000002 0.00000001 0.00000001 -0.06592245 0.37018113
47 -0.00000001 0.00000003 0.00000002 0.37018113 0.06592245
48 0.00000000 0.06692509 2.44103859 -0.00000010 -0.00000007
49 -0.00040866 0.45848770 0.44926871 -0.00000005 -0.00000002
50 0.85848188 0.00000000 0.00000000 0.00000001 0.00000003
51 0.00000000 -0.00000000 0.00000000 -0.01096207 0.06155645
52 0.00040866 0.45848770 0.44926871 -0.00000001 -0.00000003
53 0.00000000 -0.00000001 0.00000001 0.06155645 0.01096207
54 0.00000000 -0.18190804 -1.41116358 0.00000006 0.00000004
55 0.00002310 -0.79116884 -1.68085080 0.00000008 0.00000006
56 -0.04852833 0.00000000 0.00000000 -0.00000000 -0.00000000
57 -0.00000000 0.00000001 -0.00000000 0.01341474 -0.07532916
58 -0.00002310 -0.79116884 -1.68085080 0.00000008 0.00000006
59 -0.00000000 0.00000003 -0.00000001 -0.07532916 -0.01341474
60 0.00000000 0.31884670 -6.97038022 0.00000033 0.00000023
61 -0.00000014 0.00000012 0.00000005 -0.52318613 2.93790103
62 -0.00000003 0.00000011 0.00000005 1.31386928 0.23397595
63 0.00035678 1.47826631 -2.17637685 0.00000016 0.00000009
64 -0.00000007 0.00000005 0.00000002 -0.23397595 1.31386928
65 -0.74949824 0.00000000 0.00000000 -0.00000001 -0.00000002
66 -0.00000005 0.00000005 0.00000003 -0.28233248 1.58541072
67 -0.00000007 0.00000025 0.00000012 2.93790103 0.52318613
68 -0.00035678 1.47826631 -2.17637685 0.00000012 0.00000010
69 -0.00000002 0.00000010 0.00000007 1.58541072 0.28233248
70 0.00000000 2.79840805 -3.26729702 0.00000022 0.00000016
61 62 63 64 65
1 0.00000005 -0.00000032 5.15658052 0.60121934 0.00000001
2 0.00000000 -0.00000001 -10.29128659 -4.14493142 -0.00000010
3 -0.00000004 0.00000022 -8.58105128 -1.28482823 -0.00000003
4 -0.00000001 0.00000008 -1.58932481 -0.01948005 0.00000000
5 1.43732580 0.96993704 -0.00000000 0.00000002 0.29399777
6 -0.96993704 1.43732580 -0.00000000 0.00000004 -0.20276124
7 0.00000002 -0.00000011 2.07392927 -1.14647537 -0.00000003
8 -7.68252485 -5.18432592 -0.00000002 0.00000012 1.41163039
9 5.18432592 -7.68252485 -0.00000005 0.00000025 -0.97355816
10 -0.00000008 0.00000051 -11.77639712 0.50369094 0.00000001
11 0.55107626 0.37187761 0.00000000 0.00000003 0.44546938
12 -0.37187761 0.55107626 0.00000000 0.00000007 -0.30722656
13 0.00000000 -0.00000002 -3.13965116 0.49618159 0.00000001
14 -0.00000001 0.00000003 -0.53384921 0.57777110 0.00000001
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
16 0.09582911 0.06466746 0.00000000 0.00000010 1.41748423
17 -0.00000000 0.00000003 -0.53384921 0.57777110 0.00000002
18 -0.06466746 0.09582911 0.00000001 0.00000022 -0.97759537
19 -0.00000000 0.00000000 -1.02898263 1.30504768 0.00000003
20 0.00000001 -0.00000003 -0.39391288 0.46749869 0.00000001
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.38240267 -0.25805319 -0.00000000 0.00000010 1.26880812
23 0.00000000 -0.00000003 -0.39391288 0.46749869 0.00000001
24 0.25805319 -0.38240267 -0.00000000 0.00000021 -0.87505803
25 -0.00000001 0.00000004 -4.10563266 2.22735255 0.00000005
26 3.93072856 2.65253655 0.00000001 -0.00000002 -0.14218380
27 -1.18625041 1.75787525 0.00000001 -0.00000002 0.04385368
28 0.00000002 -0.00000013 0.74780521 -0.25961326 -0.00000001
29 1.75787525 1.18625041 0.00000001 -0.00000001 -0.06358653
30 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
31 1.60846362 1.08542436 0.00000001 0.00000010 1.42321597
32 -2.65253655 3.93072856 0.00000003 -0.00000003 0.09805980
33 0.00000002 -0.00000013 0.74780521 -0.25961326 -0.00000001
34 -1.08542436 1.60846362 0.00000002 0.00000022 -0.98154838
35 0.00000004 -0.00000024 1.54639971 1.51434605 0.00000004
36 0.00000005 -0.00000032 -5.15658052 0.60121934 0.00000001
37 0.00000000 -0.00000001 10.29128659 -4.14493142 -0.00000010
38 -0.00000004 0.00000022 8.58105128 -1.28482823 -0.00000003
39 -0.00000001 0.00000008 1.58932481 -0.01948005 0.00000000
40 -1.43732580 -0.96993704 -0.00000000 -0.00000002 -0.29399777
41 0.96993704 -1.43732580 -0.00000000 -0.00000004 0.20276124
42 -0.00000002 0.00000011 2.07392927 1.14647537 0.00000003
43 7.68252485 5.18432592 -0.00000002 -0.00000012 -1.41163039
44 -5.18432592 7.68252485 -0.00000005 -0.00000025 0.97355816
45 0.00000008 -0.00000051 -11.77639712 -0.50369094 -0.00000002
46 -0.55107626 -0.37187761 0.00000000 -0.00000003 -0.44546938
47 0.37187761 -0.55107626 0.00000000 -0.00000007 0.30722656
48 -0.00000000 0.00000002 -3.13965116 -0.49618159 -0.00000001
49 -0.00000001 0.00000003 0.53384921 0.57777110 0.00000001
50 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
51 0.09582911 0.06466746 -0.00000000 0.00000010 1.41748423
52 -0.00000000 0.00000003 0.53384921 0.57777110 0.00000002
53 -0.06466746 0.09582911 -0.00000001 0.00000022 -0.97759537
54 -0.00000000 0.00000000 1.02898263 1.30504768 0.00000003
55 0.00000001 -0.00000003 0.39391288 0.46749869 0.00000001
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.38240267 -0.25805319 0.00000000 0.00000010 1.26880812
58 0.00000000 -0.00000003 0.39391288 0.46749869 0.00000001
59 0.25805319 -0.38240267 0.00000000 0.00000021 -0.87505803
60 -0.00000001 0.00000004 4.10563266 2.22735255 0.00000005
61 -3.93072856 -2.65253655 0.00000001 0.00000002 0.14218380
62 1.18625041 -1.75787525 0.00000001 0.00000002 -0.04385368
63 -0.00000002 0.00000013 0.74780521 0.25961326 0.00000001
64 -1.75787525 -1.18625041 0.00000001 0.00000001 0.06358653
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
66 -1.60846362 -1.08542436 0.00000001 -0.00000010 -1.42321597
67 2.65253655 -3.93072856 0.00000003 0.00000003 -0.09805980
68 -0.00000002 0.00000013 0.74780521 0.25961326 0.00000001
69 1.08542436 -1.60846362 0.00000002 -0.00000022 0.98154838
70 -0.00000004 0.00000024 1.54639971 -1.51434605 -0.00000004
66 67 68 69 70
1 -0.00000006 2.25148923 -0.12721590 -59.24822693 -59.99149897
2 0.00000058 46.09983446 -8.47284215 27.06548880 36.79082795
3 0.00000017 4.83956887 3.41891589 33.44778596 43.26571375
4 -0.00000000 0.35612478 -0.15372348 17.01167346 16.41183749
5 0.20276124 0.00000000 -0.00000000 0.00000000 0.00000000
6 0.29399777 0.00000000 -0.00000000 0.00000000 0.00000000
7 0.00000017 -17.70346981 9.39763374 -0.79899301 -1.14085531
8 0.97355816 -0.00000002 -0.00000000 -0.00000001 -0.00000000
9 1.41163039 -0.00000003 -0.00000000 -0.00000002 -0.00000001
10 -0.00000009 90.11019168 -29.74977417 1.07087355 9.10797300
11 0.30722656 0.00000000 0.00000000 0.00000000 0.00000000
12 0.44546938 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00000007 5.78649766 0.78042391 0.36232264 3.67748318
14 -0.00000008 0.04035492 -0.28107130 -3.71289692 -3.79705816
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.97759537 -0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00000008 0.04035492 -0.28107130 -3.71289692 -3.79705816
18 1.41748423 -0.00000000 0.00000000 0.00000000 -0.00000000
19 -0.00000018 2.82399879 2.61668242 -3.31097941 -3.36563513
20 -0.00000006 4.66812319 -2.03714604 -3.11963462 -3.43858968
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.87505803 0.00000000 0.00000000 -0.00000000 0.00000000
23 -0.00000006 4.66812319 -2.03714604 -3.11963462 -3.43858968
24 1.26880812 0.00000000 0.00000000 -0.00000000 0.00000000
25 -0.00000032 20.83164918 -4.97913773 -2.02266278 -0.09546169
26 -0.09805980 0.00000001 0.00000000 0.00000000 0.00000000
27 -0.06358653 0.00000001 0.00000000 0.00000000 0.00000000
28 0.00000004 -12.58530771 4.92791310 -0.41721180 -0.63034367
29 -0.04385368 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.98154838 0.00000001 0.00000000 0.00000000 0.00000000
32 -0.14218380 0.00000002 0.00000000 0.00000001 0.00000000
33 0.00000004 -12.58530771 4.92791310 -0.41721180 -0.63034367
34 1.42321597 0.00000001 0.00000000 0.00000000 0.00000000
35 -0.00000021 -24.51464882 12.11693371 0.51416242 -1.07950976
36 -0.00000006 -2.25148923 0.12721590 -59.24822693 59.99149898
37 0.00000058 -46.09983446 8.47284215 27.06548880 -36.79082795
38 0.00000017 -4.83956887 -3.41891589 33.44778596 -43.26571375
39 -0.00000000 -0.35612478 0.15372348 17.01167346 -16.41183749
40 -0.20276124 0.00000000 -0.00000000 -0.00000000 0.00000000
41 -0.29399777 0.00000000 -0.00000000 -0.00000000 0.00000000
42 -0.00000017 -17.70346981 9.39763374 0.79899301 -1.14085531
43 -0.97355816 -0.00000002 -0.00000000 0.00000001 -0.00000000
44 -1.41163039 -0.00000003 -0.00000000 0.00000002 -0.00000001
45 0.00000009 90.11019168 -29.74977417 -1.07087356 9.10797300
46 -0.30722656 0.00000000 0.00000000 -0.00000000 0.00000000
47 -0.44546938 0.00000000 0.00000000 -0.00000000 0.00000000
48 0.00000007 5.78649766 0.78042391 -0.36232264 3.67748318
49 -0.00000008 -0.04035492 0.28107130 -3.71289692 3.79705816
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.97759537 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00000008 -0.04035492 0.28107130 -3.71289692 3.79705816
53 1.41748423 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00000018 -2.82399879 -2.61668242 -3.31097941 3.36563513
55 -0.00000006 -4.66812319 2.03714604 -3.11963462 3.43858968
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.87505803 -0.00000000 0.00000000 -0.00000000 0.00000000
58 -0.00000006 -4.66812319 2.03714604 -3.11963462 3.43858968
59 1.26880812 -0.00000000 0.00000000 -0.00000000 -0.00000000
60 -0.00000032 -20.83164918 4.97913773 -2.02266278 0.09546169
61 0.09805980 0.00000001 0.00000000 -0.00000000 0.00000000
62 0.06358653 0.00000001 0.00000000 -0.00000000 0.00000000
63 -0.00000004 -12.58530771 4.92791310 0.41721180 -0.63034367
64 0.04385368 0.00000000 0.00000000 -0.00000000 0.00000000
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.98154838 0.00000001 0.00000000 -0.00000000 0.00000000
67 0.14218380 0.00000002 0.00000000 -0.00000001 0.00000000
68 -0.00000004 -12.58530771 4.92791310 0.41721180 -0.63034367
69 -1.42321597 0.00000001 0.00000000 -0.00000000 0.00000000
70 0.00000021 -24.51464882 12.11693371 -0.51416242 -1.07950976
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.90121563
2 -0.21545835
3 0.15076288
4 0.33742248
5 0.36228793
6 0.36228793
7 0.65600921
8 0.68554513
9 0.68554513
10 0.93800787
11 1.02950570
12 1.20902437
13 1.55090704
14 1.55090704
15 1.80013428
16 1.80013428
17 1.93944859
18 2.08309021
19 2.08309021
20 2.40181039
21 2.40181039
22 2.43734215
23 2.43734215
24 2.53687788
25 2.76353963
26 3.13141423
27 3.17935537
28 3.17935537
29 3.33333497
30 4.08500256
31 4.08500256
32 4.35718354
33 4.76428329
34 4.76428329
35 4.94556866
36 5.52106662
37 5.52106662
38 6.01319849
39 6.01319849
40 6.57185652
41 6.57185652
42 7.20610107
43 7.20610107
44 7.40761528
45 7.49349034
46 7.49349034
47 7.50084958
48 7.50084958
49 7.58370832
50 7.80070092
51 7.80070092
52 8.13779167
53 8.13779167
54 8.53638503
55 8.93838572
56 8.93838572
57 9.29652297
58 9.38952157
59 9.61152520
60 9.61152520
61 9.67379308
62 9.67379308
63 9.84683058
64 12.23332708
65 12.46921568
66 12.46921568
67 12.75567078
68 15.92088844
69 25.38443401
70 25.73881277
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.12894324
2 0.16478543
3 0.22350722
4 0.43369916
5 0.43369916
6 0.50941066
7 0.74675879
8 0.74675879
9 0.75407515
10 1.01386555
11 1.06630034
12 1.32611096
13 1.63115020
14 1.63115020
15 1.84535769
16 1.84535769
17 2.03237340
18 2.14613265
19 2.14613265
20 2.45598628
21 2.45598628
22 2.47544221
23 2.47544221
24 2.59907800
25 2.83324455
26 3.20246794
27 3.21233078
28 3.21233078
29 3.38131355
30 4.13973427
31 4.13973427
32 4.42126548
33 4.81156491
34 4.81156491
35 5.00279236
36 5.55466636
37 5.55466636
38 6.05570221
39 6.05570221
40 6.60103910
41 6.60103910
42 7.24022550
43 7.24022550
44 7.45522554
45 7.53324964
46 7.53324964
47 7.55256310
48 7.55256310
49 7.61435571
50 7.84675113
51 7.84675113
52 8.16911685
53 8.16911685
54 8.59225672
55 8.97892944
56 8.97892944
57 9.35104772
58 9.44293526
59 9.65912104
60 9.65912104
61 9.71913227
62 9.71913227
63 9.90944756
64 12.28114925
65 12.50634603
66 12.50634603
67 12.77165884
68 15.95928598
69 25.40216935
70 25.75632925
Total CPU time for UHF = 1.989 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.705 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 | 0.390485 | 10.625630 |
| 2 | 0.597737 | 16.265242 |
| 3 | 0.597737 | 16.265242 |
| 4 | 0.605244 | 16.469535 |
| 5 | 0.937398 | 25.507902 |
| 6 | 0.942857 | 25.656443 |
| 7 | 0.942857 | 25.656443 |
| 8 | 1.076347 | 29.288895 |
| 9 | 1.161965 | 31.618667 |
| 10 | 1.273771 | 34.661072 |
| 11 | 1.282199 | 34.890423 |
| 12 | 1.314613 | 35.772442 |
| 13 | 1.314613 | 35.772442 |
| 14 | 1.462975 | 39.809565 |
| 15 | 1.583276 | 43.083138 |
| 16 | 1.600040 | 43.539310 |
| 17 | 1.600040 | 43.539310 |
| 18 | 1.777921 | 48.379694 |
| 19 | 1.777921 | 48.379694 |
| 20 | 1.891268 | 51.464031 |
-------------------------------------------------------------
*** 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| -24.523326 -3.508724| 1.168467 -2.092850| 0.891930 0.942322| -23.481136 -5.480863|
| 2| -5.862920 4.484040| -0.192104 -0.628665| 0.966862 0.952959| -6.048658 3.884948|
| 3| 4.102467 6.081941| -0.185154 -0.846567| 0.990380 0.953822| 3.919094 5.274467|
| 4| 9.181733 11.801555| -0.367983 -0.987212| 0.976623 0.960020| 8.822353 10.853812|
| 5| 9.858357 11.801555| -0.681114 -0.987212| 0.974069 0.960020| 9.194905 10.853812|
| 6| 9.858357 13.861770| -0.681114 -1.717965| 0.974069 0.911875| 9.194905 12.295200|
| 7| 17.850920 20.320342| -0.599786 -0.926940| 0.958782 0.867997| 17.275856 19.515761|
| 8| 18.654633 20.320342| -0.812273 -0.926940| 0.832044 0.867997| 17.978786 19.515761|
| 9| 18.654633 20.519430| -0.812273 -1.110539| 0.832044 0.908477| 17.978786 19.510530|
| 10| 25.524494 27.588687| -0.804817 -0.891370| 0.930221 0.757525| 24.775836 26.913452|
| 11| 28.014277 29.015510| -2.058604 -0.753342| 0.235627 0.717749| 27.529214 28.474799|
| 12| 32.899229 36.085317| -0.972315 -1.409072| 0.871284 0.771843| 32.052067 34.997734|
| 13| 42.202330 44.385858| -0.800566 -0.922960| 0.801293 0.762977| 41.560842 43.681660|
| 14| 42.202330 44.385858| -0.800566 -0.922960| 0.801293 0.762977| 41.560842 43.681660|
| 15| 48.984149 50.214740| -0.104615 0.016012| 0.739092 0.661503| 48.906829 50.225332|
| 16| 48.984149 50.214740| -0.104615 0.016012| 0.739092 0.661503| 48.906829 50.225332|
| 17| 52.775084 55.303697| -1.527162 -1.484534| 0.561693 0.504001| 51.917288 54.555490|
| 18| 56.683772 58.399244| -1.602035 -1.657071| 0.768679 0.789835| 55.452321 57.090432|
| 19| 56.683772 58.399244| -1.602035 -1.657071| 0.768679 0.789835| 55.452321 57.090432|
| 20| 65.356590 66.830791| -1.326813 -1.332011| 0.872493 0.852184| 64.198955 65.695672|
| 21| 65.356590 66.830791| -1.326813 -1.332011| 0.872493 0.852184| 64.198955 65.695672|
| 22| 66.323458 67.360213| -1.054949 -1.079384| 0.912880 0.909440| 65.360417 66.378578|
| 23| 66.323458 67.360213| -1.054949 -1.079384| 0.912880 0.909440| 65.360417 66.378578|
| 24| 69.031963 70.724515| -1.416819 -1.851242| 0.734962 0.536190| 67.990654 69.731897|
| 25| 75.199744 77.096511| -2.877166 -2.945885| 0.484306 0.490535| 73.806315 75.651452|
| 26| 85.210121 87.143591| -1.255215 -6.761774| 0.160930 0.073750| 85.008119 86.644911|
| 27| 86.514666 87.411973| -1.484854 -1.971780| 0.571874 0.432464| 85.665516 86.559248|
| 28| 86.514666 87.411973| -1.484854 -1.971780| 0.571874 0.432464| 85.665516 86.559248|
| 29| 90.704665 92.010228| -3.269618 -3.234133| 0.162777 0.254365| 90.172445 91.187579|
| 30| 111.158582 112.647907| 2.563834 -4.580671| 0.057244 0.080345| 111.305345 112.279875|
| 31| 111.158582 112.647907| 2.563834 -4.580671| 0.057244 0.080345| 111.305345 112.279875|
| 32| 118.565003 120.308762| -1.048529 -0.130015| 0.185175 0.101599| 118.370842 120.295552|
| 33| 129.642752 130.929350| -1.218696 -1.270712| 0.684391 0.787008| 128.808687 129.929290|
| 34| 129.642752 130.929350| -1.218696 -1.270712| 0.684391 0.787008| 128.808687 129.929290|
| 35| 134.575778 136.132914| -0.981331 -1.600784| 0.443690 0.540968| 134.140371 135.266942|
| 36| 150.235875 151.150170| -0.297442 -0.214529| 0.705240 0.646996| 150.026107 151.011371|
| 37| 150.235875 151.150170| -0.297442 -0.214529| 0.705240 0.646996| 150.026107 151.011371|
| 38| 163.627465 164.784050| -1.734147 -1.485729| 0.585621 0.309501| 162.611912 164.324215|
| 39| 163.627465 164.784050| -1.734147 -1.485729| 0.585621 0.309501| 162.611912 164.324215|
| 40| 178.829325 179.623423| -1.364398 -1.410444| 0.732522 0.632781| 177.829873 178.730921|
| 41| 178.829325 179.623423| -1.364398 -1.410444| 0.732522 0.632781| 177.829873 178.730921|
| 42| 196.087998 197.016571| -2.335837 -2.188189| 0.704870 0.777062| 194.441537 195.316213|
| 43| 196.087998 197.016571| -2.335837 -2.188189| 0.704870 0.777062| 194.441537 195.316213|
| 44| 201.571479 202.867020| -0.814226 -0.650244| 0.333877 0.357794| 201.299627 202.634367|
| 45| 203.908258 204.990164| -1.680308 -1.316725| 0.821278 0.372604| 202.528258 204.499546|
| 46| 203.908258 204.990164| -1.680308 -1.316725| 0.821278 0.372604| 202.528258 204.499546|
| 47| 204.108513 205.515710| -1.264355 -1.772908| 0.466785 0.820265| 203.518332 204.061455|
| 48| 204.108513 205.515710| -1.264355 -1.772908| 0.466785 0.820265| 203.518332 204.061455|
| 49| 206.363215 207.197173| -1.645591 -1.603287| 0.869399 0.873861| 204.932539 205.796123|
| 50| 212.267884 213.520974| 0.476474 2.462283| 0.140735 0.049021| 212.334940 213.641677|
| 51| 212.267884 213.520974| 0.476474 2.462283| 0.140735 0.049021| 212.334940 213.641677|
| 52| 221.440590 222.292992| -18.576644 -15.542220| 0.012728 0.019378| 221.204150 221.991808|
| 53| 221.440590 222.292992| -18.576644 -15.542220| 0.012728 0.019378| 221.204150 221.991808|
| 54| 232.286868 233.807214| -2.012789 -2.116863| 0.813717 0.822202| 230.649027 232.066726|
| 55| 243.225864 244.329115| -3.314193 -3.373534| 0.427261 0.455561| 241.809840 242.792264|
| 56| 243.225864 244.329115| -3.314193 -3.373534| 0.427261 0.455561| 241.809840 242.792264|
| 57| 252.971275 254.454969| -4.153194 -0.789654| 0.110175 0.096600| 252.513697 254.378688|
| 58| 255.501896 256.955357| -2.739178 -2.663933| 0.702017 0.728431| 253.578946 255.014867|
| 59| 261.542922 262.838071| -1.852251 -2.001009| 0.753085 0.795006| 260.148020 261.247258|
| 60| 261.542922 262.838071| -1.852251 -2.001009| 0.753085 0.795006| 260.148020 261.247258|
| 61| 263.237318 264.471060| -1.978434 -1.564261| 0.784819 0.341447| 261.684605 263.936948|
| 62| 263.237318 264.471060| -1.978434 -1.564261| 0.784819 0.341447| 261.684605 263.936948|
| 63| 267.945908 269.649803| 0.928480 -0.157882| 0.180737 0.269640| 268.113719 269.607232|
| 64| 332.885786 334.187093| 0.409395 0.896126| 0.441380 0.313745| 333.066484 334.468248|
| 65| 339.304641 340.315009| -2.323406 -2.163976| 0.480151 0.416015| 338.189056 339.414762|
| 66| 339.304641 340.315009| -2.323406 -2.163976| 0.480151 0.416015| 338.189056 339.414762|
| 67| 347.099482 347.534539| -0.908676 -0.823499| 0.578490 0.852351| 346.573822 346.832628|
| 68| 433.229441 434.274291| -1.217386 -1.048291| 0.532443 0.309590| 432.581252 433.949751|
| 69| 690.745633 691.228236| -2.068253 -1.901706| 0.611597 0.864967| 689.480695 689.583324|
| 70| 700.388770 700.865418| -1.903032 -1.899652| 0.894091 0.902296| 698.687286 699.151369|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -5.480863 eV
UG0W0 HOMO-LUMO gap : -5.480863 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.812131 au
RPA@UG0W0 correlation energy: -0.031049 au
GM@UG0W0 total energy : -0.839552 au
GM@UG0W0 correlation energy: -0.058471 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.369748 | -10.061347 |
| 2 | 0.020206 | 0.549838 |
| 3 | 0.120216 | 3.271241 |
| 4 | 0.149655 | 4.072312 |
| 5 | 0.291485 | 7.931704 |
| 6 | 0.291485 | 7.931704 |
| 7 | 0.361261 | 9.830423 |
| 8 | 0.583416 | 15.875550 |
| 9 | 0.610253 | 16.605828 |
| 10 | 0.610253 | 16.605828 |
| 11 | 0.695745 | 18.932185 |
| 12 | 0.749838 | 20.404122 |
| 13 | 0.858712 | 23.366733 |
| 14 | 0.858712 | 23.366733 |
| 15 | 0.890783 | 24.239429 |
| 16 | 0.946619 | 25.758808 |
| 17 | 0.950575 | 25.866471 |
| 18 | 1.156614 | 31.473076 |
| 19 | 1.228044 | 33.416772 |
| 20 | 1.228044 | 33.416772 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -10.061347 eV f = 0.0000 <S**2> = 0.0302
-------------------------------------------------------------
2A -> 1B = -0.990430
2A -> 3B = -0.111029
-------------------------------------------------------------
Excitation n. 2: 0.549838 eV f = 0.0000 <S**2> = 1.9928
-------------------------------------------------------------
1A -> 1B = 0.661358
1A -> 3B = 0.137446
2A -> 2B = -0.669586
2A -> 6B = -0.299372
-------------------------------------------------------------
Excitation n. 3: 3.271241 eV f = 0.0000 <S**2> = 0.1253
-------------------------------------------------------------
1A -> 1B = 0.676935
1A -> 3B = 0.170633
2A -> 2B = 0.709842
-------------------------------------------------------------
Excitation n. 4: 4.072312 eV f = 0.0000 <S**2> = 0.9790
-------------------------------------------------------------
2A -> 1B = 0.113654
2A -> 3B = -0.988776
-------------------------------------------------------------
Excitation n. 5: 7.931704 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.998080
-------------------------------------------------------------
Excitation n. 6: 7.931704 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = -0.998080
-------------------------------------------------------------
Excitation n. 7: 9.830423 eV f = 0.0000 <S**2> = 0.8932
-------------------------------------------------------------
1A -> 1B = 0.217300
2A -> 2B = -0.213101
2A -> 6B = 0.949172
-------------------------------------------------------------
Excitation n. 8: 15.875550 eV f = 0.0000 <S**2> = 0.8517
-------------------------------------------------------------
1A -> 2B = -0.335244
1A -> 6B = -0.188105
2A -> 9B = -0.919217
-------------------------------------------------------------
Excitation n. 9: 16.605828 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.171974
2A -> 7B = 0.984093
-------------------------------------------------------------
Excitation n. 10: 16.605828 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.171974
2A -> 8B = -0.984093
-------------------------------------------------------------
Excitation n. 11: 18.932185 eV f = 0.0000 <S**2> = 0.1583
-------------------------------------------------------------
1A -> 2B = 0.849163
1A -> 6B = 0.347475
2A -> 9B = -0.383083
-------------------------------------------------------------
Excitation n. 12: 20.404122 eV f = 0.0000 <S**2> = 1.0011
-------------------------------------------------------------
1A -> 1B = -0.229036
1A -> 3B = 0.957577
1A -> 10B = -0.128711
-------------------------------------------------------------
Excitation n. 13: 23.366733 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.980321
2A -> 8B = -0.173404
-------------------------------------------------------------
Excitation n. 14: 23.366733 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.980321
2A -> 7B = 0.173404
-------------------------------------------------------------
Excitation n. 15: 24.239429 eV f = 0.0000 <S**2> = 0.9934
-------------------------------------------------------------
1A -> 2B = 0.112187
1A -> 6B = -0.123828
2A -> 10B = -0.979785
-------------------------------------------------------------
Excitation n. 16: 25.758808 eV f = 0.0000 <S**2> = 0.9906
-------------------------------------------------------------
1A -> 2B = 0.389663
1A -> 6B = -0.891692
1A -> 12B = 0.129882
2A -> 10B = 0.169947
-------------------------------------------------------------
Excitation n. 17: 25.866471 eV f = 0.0000 <S**2> = 0.9989
-------------------------------------------------------------
1A -> 9B = -0.127138
2A -> 11B = -0.989052
-------------------------------------------------------------
Excitation n. 18: 31.473076 eV f = 0.0000 <S**2> = 0.9928
-------------------------------------------------------------
1A -> 3B = 0.108723
1A -> 9B = -0.119706
1A -> 10B = 0.118090
2A -> 12B = -0.973339
-------------------------------------------------------------
Excitation n. 19: 33.416772 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = -0.996243
-------------------------------------------------------------
Excitation n. 20: 33.416772 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.996243
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 = -0.7810819369
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.515 seconds
Total CPU time for QuAcK = 18.322 seconds
Reference in New Issue Copy Permalink