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BSEdyn/Data/N2_aVDZ_full.out

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Done with results
2020-06-10 22:46:47 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 7
Number of spin-down electron 7
Total number of electron 14
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200
Atom n. 2
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.0400863200
------------------
Nuclear repulsion energy = 23.5557371815
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
9046.0000000000 0.0007000000
1357.0000000000 0.0053890000
309.3000000000 0.0274060000
87.7300000000 0.1032070000
28.5600000000 0.2787230000
10.2100000000 0.4485400000
3.8380000000 0.2782380000
0.7466000000 0.0154400000
s-type shell with K = 8
Exponents Contraction
9046.0000000000 -0.0001530000
1357.0000000000 -0.0012080000
309.3000000000 -0.0059920000
87.7300000000 -0.0245440000
28.5600000000 -0.0674590000
10.2100000000 -0.1580780000
3.8380000000 -0.1218310000
0.7466000000 0.5490030000
s-type shell with K = 1
Exponents Contraction
0.2248000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0612400000 1.0000000000
p-type shell with K = 3
Exponents Contraction
13.5500000000 0.0399190000
2.9170000000 0.2171690000
0.7973000000 0.5103190000
p-type shell with K = 1
Exponents Contraction
0.2185000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0561100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.8170000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2300000000 1.0000000000
------------------
Atom n. 2
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
9046.0000000000 0.0007000000
1357.0000000000 0.0053890000
309.3000000000 0.0274060000
87.7300000000 0.1032070000
28.5600000000 0.2787230000
10.2100000000 0.4485400000
3.8380000000 0.2782380000
0.7466000000 0.0154400000
s-type shell with K = 8
Exponents Contraction
9046.0000000000 -0.0001530000
1357.0000000000 -0.0012080000
309.3000000000 -0.0059920000
87.7300000000 -0.0245440000
28.5600000000 -0.0674590000
10.2100000000 -0.1580780000
3.8380000000 -0.1218310000
0.7466000000 0.5490030000
s-type shell with K = 1
Exponents Contraction
0.2248000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0612400000 1.0000000000
p-type shell with K = 3
Exponents Contraction
13.5500000000 0.0399190000
2.9170000000 0.2171690000
0.7973000000 0.5103190000
p-type shell with K = 1
Exponents Contraction
0.2185000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0561100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.8170000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2300000000 1.0000000000
------------------
Number of shells 18
------------------
------------------
Number of basis functions 50
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 7 N 0.000000 0.000000 -0.550390
2 7 N 0.000000 0.000000 0.550390
-----------------------------------------------------------------------
Nuclear repulsion :
23.555735477
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 -1.0401 9.04600000e+03 7.00000000e-04
1.35700000e+03 5.38900000e-03
3.09300000e+02 2.74060000e-02
8.77300000e+01 1.03207000e-01
2.85600000e+01 2.78723000e-01
1.02100000e+01 4.48540000e-01
3.83800000e+00 2.78238000e-01
7.46600000e-01 1.54400000e-02
9.04600000e+03 -1.53000000e-04
1.35700000e+03 -1.20800000e-03
3.09300000e+02 -5.99200000e-03
8.77300000e+01 -2.45440000e-02
2.85600000e+01 -6.74590000e-02
1.02100000e+01 -1.58078000e-01
3.83800000e+00 -1.21831000e-01
7.46600000e-01 5.49003000e-01
2.24800000e-01 1.00000000e+00
6.12400000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 -1.0401 1.35500000e+01 3.99190000e-02
2.91700000e+00 2.17169000e-01
7.97300000e-01 5.10319000e-01
2.18500000e-01 1.00000000e+00
5.61100000e-02 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 -1.0401 8.17000000e-01 1.00000000e+00
2.30000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 0.0000 1.0401 9.04600000e+03 7.00000000e-04
1.35700000e+03 5.38900000e-03
3.09300000e+02 2.74060000e-02
8.77300000e+01 1.03207000e-01
2.85600000e+01 2.78723000e-01
1.02100000e+01 4.48540000e-01
3.83800000e+00 2.78238000e-01
7.46600000e-01 1.54400000e-02
9.04600000e+03 -1.53000000e-04
1.35700000e+03 -1.20800000e-03
3.09300000e+02 -5.99200000e-03
8.77300000e+01 -2.45440000e-02
2.85600000e+01 -6.74590000e-02
1.02100000e+01 -1.58078000e-01
3.83800000e+00 -1.21831000e-01
7.46600000e-01 5.49003000e-01
2.24800000e-01 1.00000000e+00
6.12400000e-02 1.00000000e+00
-----------------------------------------------------------------------
30-38 P 0.0000 0.0000 1.0401 1.35500000e+01 3.99190000e-02
2.91700000e+00 2.17169000e-01
7.97300000e-01 5.10319000e-01
2.18500000e-01 1.00000000e+00
5.61100000e-02 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 0.0000 0.0000 1.0401 8.17000000e-01 1.00000000e+00
2.30000000e-01 1.00000000e+00
-----------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
171 significant shell pairs computed in 0.026598 seconds
Done with results
2020-06-10 22:46:47 +02:00
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
OK for data
2020-06-14 09:55:02 +02:00
Computed ERIs in 1.183719 seconds
Done with results
2020-06-10 22:46:47 +02:00
Scaling integrals by 1.0000000000000000
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for reading integrals = 0.322 seconds
Done with results
2020-06-10 22:46:47 +02:00
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -80.2939131657 | 0.793481 | 0.028160 |
| 2 | -123.7110796263 | 1.174405 | 0.162621 |
| 3 | -109.9269842308 | 0.243640 | 0.599874 |
| 4 | -109.4527929109 | 0.066351 | 0.741416 |
| 5 | -108.9267807385 | 0.009561 | 0.718481 |
| 6 | -108.9579534596 | 0.001410 | 0.718074 |
| 7 | -108.9586587067 | 0.000274 | 0.717603 |
| 8 | -108.9607615647 | 0.000017 | 0.717621 |
| 9 | -108.9607031697 | 0.000004 | 0.717619 |
| 10 | -108.9607143163 | 0.000000 | 0.717619 |
| 11 | -108.9607140846 | 0.000000 | 0.717619 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -194.0085648896
Kinetic energy = 108.6818158240
Potential energy = -302.6903807136
-----------------------------------------
Two-electron energy = 61.4921136234
Coulomb energy = 74.5776896359
Exchange energy = -13.0855760125
-----------------------------------------
Electronic energy = -132.5164512661
Nuclear repulsion = 23.5557371815
Hartree-Fock energy = -108.9607140846
-----------------------------------------
HF HOMO energy (eV) = -16.702326
HF LUMO energy (eV) = 2.825078
HF HOMO-LUMO gap (eV) = 19.527404
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 0.70816186 -0.70890635 0.01761270 -0.00547620 -0.00192631
2 0.00591353 -0.00659987 -0.63613678 0.62936805 0.22127497
3 -0.00338355 0.01362390 -0.23884701 0.41173538 0.27397890
4 -0.00063320 0.00984597 -0.00481596 0.19974174 0.04562925
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00234386 -0.00302890 -0.32162918 -0.31797176 -0.66826666
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00120392 0.00514873 -0.02788918 -0.12723379 -0.20214123
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00027475 0.00209127 0.00694093 0.03124319 -0.00132625
14 -0.00070246 0.00067523 0.01578209 0.00106034 0.01257804
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00070246 0.00067523 0.01578209 0.00106034 0.01257804
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00005000 -0.00121094 -0.02770535 -0.01855797 -0.02403903
20 0.00136288 -0.00183062 0.01067009 -0.02267476 0.00359968
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00136288 -0.00183062 0.01067009 -0.02267476 0.00359968
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00003900 0.00021919 0.02220702 -0.02763097 0.00077809
26 0.70816187 0.70890635 0.01761270 0.00547620 -0.00192631
27 0.00591353 0.00659987 -0.63613678 -0.62936805 0.22127497
28 -0.00338355 -0.01362390 -0.23884701 -0.41173538 0.27397890
29 -0.00063320 -0.00984597 -0.00481596 -0.19974174 0.04562925
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00234386 -0.00302890 0.32162918 -0.31797176 0.66826666
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00120392 0.00514873 0.02788918 -0.12723379 0.20214123
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 0.00027475 0.00209127 -0.00694093 0.03124319 0.00132625
39 -0.00070246 -0.00067523 0.01578209 -0.00106034 0.01257804
40 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00070246 -0.00067523 0.01578209 -0.00106034 0.01257804
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.00005000 0.00121094 -0.02770535 0.01855797 -0.02403903
45 0.00136288 0.00183062 0.01067009 0.02267476 0.00359968
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00136288 0.00183062 0.01067009 0.02267476 0.00359968
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00003900 -0.00021919 0.02220702 0.02763097 0.00077809
6 7 8 9 10
1 0.00000000 0.00000000 -0.02036844 0.00000000 0.00000000
2 0.00000000 0.00000000 0.03855350 0.00000000 0.00000000
3 0.00000000 0.00000000 1.61653360 0.00000000 0.00000000
4 0.00000000 0.00000000 13.89079774 0.00000000 0.00000000
5 0.60155410 -0.18876341 0.00000000 -0.43250091 0.13571333
6 -0.18876341 -0.60155410 0.00000000 0.13571333 0.43250090
7 0.00000000 0.00000000 -0.03549359 0.00000000 0.00000000
8 0.23221282 -0.07286674 0.00000000 -0.35262604 0.11064961
9 -0.07286674 -0.23221282 0.00000000 0.11064961 0.35262604
10 0.00000000 0.00000000 1.01198812 0.00000000 0.00000000
11 0.01233610 -0.00387098 0.00000000 -1.30160701 0.40842788
12 -0.00387098 -0.01233610 0.00000000 0.40842788 1.30160701
13 0.00000000 0.00000000 4.06992704 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00001998 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.04169120 -0.01308240 0.00000000 0.02057620 -0.00645655
17 0.00000000 0.00000000 -0.00001998 0.00000000 0.00000000
18 -0.01308240 -0.04169120 0.00000000 -0.00645655 -0.02057620
19 0.00000000 0.00000000 -0.01119625 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.11878783 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01585840 -0.00497625 0.00000000 -0.03937784 0.01235627
23 0.00000000 0.00000000 -0.11878783 0.00000000 0.00000000
24 -0.00497626 -0.01585840 0.00000000 0.01235627 0.03937784
25 0.00000000 0.00000000 0.26534188 0.00000000 0.00000000
26 0.00000000 0.00000000 0.02036844 0.00000000 0.00000000
27 0.00000000 0.00000000 -0.03855350 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.61653360 0.00000000 0.00000000
29 0.00000000 0.00000000 -13.89079774 0.00000000 0.00000000
30 0.60155410 -0.18876341 0.00000000 0.43250091 -0.13571333
31 -0.18876341 -0.60155410 0.00000000 -0.13571333 -0.43250090
32 0.00000000 0.00000000 -0.03549359 0.00000000 0.00000000
33 0.23221282 -0.07286674 0.00000000 0.35262604 -0.11064961
34 -0.07286674 -0.23221282 0.00000000 -0.11064961 -0.35262604
35 0.00000000 0.00000000 1.01198812 0.00000000 0.00000000
36 0.01233610 -0.00387098 0.00000000 1.30160701 -0.40842788
37 -0.00387098 -0.01233610 0.00000000 -0.40842788 -1.30160701
38 0.00000000 0.00000000 4.06992704 0.00000000 0.00000000
39 0.00000000 0.00000000 0.00001998 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.04169120 0.01308240 0.00000000 0.02057620 -0.00645655
42 0.00000000 0.00000000 0.00001998 0.00000000 0.00000000
43 0.01308240 0.04169120 0.00000000 -0.00645655 -0.02057620
44 0.00000000 0.00000000 0.01119625 0.00000000 0.00000000
45 0.00000000 0.00000000 0.11878783 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.01585840 0.00497625 0.00000000 -0.03937784 0.01235627
48 0.00000000 0.00000000 0.11878783 0.00000000 0.00000000
49 0.00497626 0.01585840 0.00000000 0.01235627 0.03937784
50 0.00000000 0.00000000 -0.26534188 0.00000000 0.00000000
11 12 13 14 15
1 -0.05873371 0.00000000 0.00000000 -0.04315623 0.00000000
2 -0.32826302 0.00000000 0.00000000 -0.22365812 0.00000000
3 -0.13642683 0.00000000 0.00000000 -0.35775645 0.00000000
4 1.01423886 0.00000000 0.00000000 0.26322126 0.00000000
5 0.00000000 0.14175094 -0.04447976 0.00000000 0.47863766
6 0.00000000 -0.04447976 -0.14175094 0.00000000 -0.15018414
7 0.13633086 0.00000000 0.00000000 -0.02505561 0.00000000
8 0.00000000 0.21767547 -0.06830397 0.00000000 0.41626462
9 0.00000000 -0.06830397 -0.21767547 0.00000000 -0.13061309
10 0.09389176 0.00000000 0.00000000 0.02950070 0.00000000
11 0.00000000 -0.57912723 0.18172322 0.00000000 -1.81612486
12 0.00000000 0.18172322 0.57912723 0.00000000 0.56985309
13 -0.60871122 0.00000000 0.00000000 1.67123003 0.00000000
14 -0.00979066 0.00000000 0.00000000 0.00804718 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.01595328 -0.00500595 0.00000000 0.00425850
17 -0.00979066 0.00000000 0.00000000 0.00804718 0.00000000
18 0.00000000 -0.00500595 -0.01595328 0.00000000 -0.00133621
19 -0.00354576 0.00000000 0.00000000 -0.02977065 0.00000000
20 -0.15080973 0.00000000 0.00000000 -0.16900246 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 -0.01199238 0.00376307 0.00000000 -0.14985778
23 -0.15080973 0.00000000 0.00000000 -0.16900246 0.00000000
24 0.00000000 0.00376307 0.01199238 0.00000000 0.04702150
25 -0.29903143 0.00000000 0.00000000 -0.01797056 0.00000000
26 -0.05873371 0.00000000 0.00000000 -0.04315623 0.00000000
27 -0.32826302 0.00000000 0.00000000 -0.22365812 0.00000000
28 -0.13642683 0.00000000 0.00000000 -0.35775645 0.00000000
29 1.01423886 0.00000000 0.00000000 0.26322126 0.00000000
30 0.00000000 0.14175094 -0.04447976 0.00000000 -0.47863766
31 0.00000000 -0.04447976 -0.14175094 0.00000000 0.15018414
32 -0.13633086 0.00000000 0.00000000 0.02505561 0.00000000
33 0.00000000 0.21767547 -0.06830397 0.00000000 -0.41626462
34 0.00000000 -0.06830397 -0.21767547 0.00000000 0.13061309
35 -0.09389176 0.00000000 0.00000000 -0.02950070 0.00000000
36 0.00000000 -0.57912723 0.18172322 0.00000000 1.81612486
37 0.00000000 0.18172322 0.57912723 0.00000000 -0.56985309
38 0.60871122 0.00000000 0.00000000 -1.67123003 0.00000000
39 -0.00979066 0.00000000 0.00000000 0.00804718 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 -0.01595328 0.00500595 0.00000000 0.00425850
42 -0.00979066 0.00000000 0.00000000 0.00804718 0.00000000
43 0.00000000 0.00500595 0.01595328 0.00000000 -0.00133621
44 -0.00354576 0.00000000 0.00000000 -0.02977065 0.00000000
45 -0.15080973 0.00000000 0.00000000 -0.16900246 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.01199238 -0.00376307 0.00000000 -0.14985778
48 -0.15080973 0.00000000 0.00000000 -0.16900246 0.00000000
49 0.00000000 -0.00376307 -0.01199238 0.00000000 0.04702150
50 -0.29903143 0.00000000 0.00000000 -0.01797056 0.00000000
16 17 18 19 20
1 0.00000000 0.09186726 0.00000000 0.00000000 0.14528794
2 0.00000000 0.48116039 0.00000000 0.00000000 0.12380794
3 0.00000000 0.98391512 -0.00000000 -0.00000000 -0.20446015
4 0.00000000 -27.52952812 0.00000000 0.00000000 -0.75576654
5 -0.15018414 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.47863766 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.09307435 0.00000000 -0.00000000 -0.02785091
8 -0.13061309 0.00000000 0.00000000 0.00000000 0.00000000
9 -0.41626463 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -0.19280741 -0.00000000 -0.00000000 0.13259356
11 0.56985309 0.00000000 0.00000000 0.00000000 0.00000000
12 1.81612486 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 -6.50273206 0.00000000 0.00000000 -0.84442613
14 0.00000000 0.01518033 -0.00110368 0.00344959 0.04080707
15 0.00000000 0.00000000 -0.00398325 -0.00127442 0.00000000
16 -0.00133621 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 0.01518033 0.00110368 -0.00344959 0.04080707
18 -0.00425850 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.01866723 0.00000000 0.00000000 0.01107180
20 0.00000000 0.43467207 0.14767471 -0.46156439 0.80101224
21 0.00000000 0.00000000 0.53296865 0.17052006 0.00000000
22 0.04702150 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.43467207 -0.14767471 0.46156439 0.80101225
24 0.14985778 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.39172321 0.00000000 0.00000000 0.11879410
26 0.00000000 -0.09186726 0.00000000 0.00000000 0.14528794
27 0.00000000 -0.48116039 0.00000000 0.00000000 0.12380794
28 0.00000000 -0.98391512 -0.00000000 -0.00000000 -0.20446015
29 0.00000000 27.52952812 0.00000000 0.00000000 -0.75576654
30 0.15018414 0.00000000 0.00000000 0.00000000 0.00000000
31 0.47863766 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 -0.09307435 0.00000000 0.00000000 0.02785091
33 0.13061309 0.00000000 0.00000000 0.00000000 0.00000000
34 0.41626463 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -0.19280741 0.00000000 0.00000000 -0.13259356
36 -0.56985309 0.00000000 0.00000000 0.00000000 0.00000000
37 -1.81612486 0.00000000 0.00000000 0.00000000 0.00000000
38 0.00000000 -6.50273206 -0.00000000 -0.00000000 0.84442613
39 0.00000000 -0.01518033 -0.00110368 0.00344959 0.04080707
40 0.00000000 0.00000000 -0.00398325 -0.00127442 0.00000000
41 -0.00133621 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -0.01518033 0.00110368 -0.00344959 0.04080707
43 -0.00425850 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.01866723 0.00000000 0.00000000 0.01107180
45 0.00000000 -0.43467207 0.14767471 -0.46156439 0.80101224
46 0.00000000 0.00000000 0.53296865 0.17052006 0.00000000
47 0.04702150 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.43467207 -0.14767471 0.46156439 0.80101225
49 0.14985778 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 -0.39172321 0.00000000 0.00000000 0.11879410
21 22 23 24 25
1 -0.03560092 0.15183342 0.00000000 0.00000000 0.00000000
2 0.19752821 0.23973074 0.00000000 0.00000000 0.00000000
3 -14.70407529 -1.76555758 0.00000000 0.00000000 0.00000000
4 2.39403617 -0.56825541 0.00000000 0.00000000 -0.00000001
5 0.00000000 0.00000000 -0.19577796 -0.06143753 0.00000000
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26 27 28 29 30
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31 32 33 34 35
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2 0.00000000 0.48152397 0.00000000 0.00000000 -0.22273766
3 0.00000000 59.55149762 0.00000000 0.00000000 -2.83132384
4 0.00000000 3.12911644 0.00000000 0.00000000 0.12904134
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6 -0.96147439 0.00000000 0.27530959 0.87679521 0.00000000
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24 0.31194901 0.00000000 -0.73604052 -2.34411307 0.00000000
25 0.00000000 12.41734230 0.00000000 0.00000000 2.72969912
26 0.00000000 -0.04561055 0.00000000 0.00000000 -0.06741863
27 0.00000000 -0.48152397 0.00000000 0.00000000 -0.22273766
28 0.00000000 -59.55149762 0.00000000 0.00000000 -2.83132382
29 0.00000000 -3.12911644 0.00000000 0.00000000 0.12904134
30 -0.30169952 0.00000000 0.87679521 -0.27530959 0.00000000
31 -0.96147439 0.00000000 -0.27530959 -0.87679521 0.00000000
32 0.00000000 0.81652514 0.00000000 0.00000000 0.90949689
33 0.18277575 0.00000000 -4.58517585 1.43972374 0.00000000
34 0.58248087 0.00000000 1.43972374 4.58517585 0.00000000
35 0.00000000 35.45962434 0.00000000 0.00000000 -2.47879607
36 -0.06782077 0.00000000 0.16966796 -0.05327494 0.00000000
37 -0.21613535 0.00000000 -0.05327494 -0.16966796 0.00000000
38 0.00000000 0.77522054 0.00000000 0.00000000 -0.37280687
39 0.00000000 -0.06436492 0.00000000 0.00000000 0.07357468
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.02317332 0.00000000 0.03913189 -0.01228723 0.00000000
42 0.00000000 -0.06436492 0.00000000 0.00000000 0.07357468
43 0.07385015 0.00000000 -0.01228723 -0.03913189 0.00000000
44 0.00000000 0.14126214 0.00000000 0.00000000 -0.12540580
45 0.00000000 -0.32138804 0.00000000 0.00000000 -0.25922371
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.09788598 0.00000000 2.34411307 -0.73604052 0.00000000
48 0.00000000 -0.32138804 0.00000000 0.00000000 -0.25922371
49 -0.31194901 0.00000000 -0.73604052 -2.34411307 0.00000000
50 0.00000000 -12.41734230 0.00000000 0.00000000 2.72969913
36 37 38 39 40
1 -0.04294981 0.00000000 0.00000000 -0.00000000 -0.00000000
2 -0.39108682 0.00000000 0.00000000 -0.00000000 -0.00000000
3 103.50122348 0.00000000 0.00000000 0.00000000 0.00000000
4 3.27591093 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 -0.29831384 0.09360635 0.00000000 0.00000000
6 0.00000000 0.09360635 0.29831385 0.00000000 0.00000000
7 -0.78907220 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 0.21327337 -0.06692194 0.00000000 0.00000000
9 0.00000000 -0.06692194 -0.21327337 0.00000000 0.00000000
10 62.65362042 0.00000000 0.00000000 -0.00000000 -0.00000000
11 0.00000000 -0.05528143 0.01734647 0.00000000 0.00000000
12 0.00000000 0.01734647 0.05528143 0.00000000 0.00000000
13 0.68224785 0.00000000 0.00000000 0.00000000 0.00000000
14 -0.12588913 0.00000000 0.00000000 -0.00155221 0.67752544
15 0.00000000 0.00000000 0.00000000 -0.78233899 -0.00179234
16 0.00000000 0.67817434 -0.21280080 0.00000000 0.00000000
17 -0.12588913 0.00000000 0.00000000 0.00155221 -0.67752544
18 0.00000000 -0.21280080 -0.67817434 0.00000000 0.00000000
19 0.39312594 0.00000000 0.00000000 -0.00000000 -0.00000000
20 1.35202467 0.00000000 0.00000000 0.00072223 -0.31524619
21 0.00000000 0.00000000 0.00000000 0.36401495 0.00083396
22 0.00000000 -0.47167848 0.14800554 0.00000000 0.00000000
23 1.35202467 0.00000000 0.00000000 -0.00072223 0.31524619
24 0.00000000 0.14800554 0.47167848 0.00000000 0.00000000
25 20.92403737 0.00000000 0.00000000 -0.00000000 -0.00000000
26 0.04294981 0.00000000 0.00000000 -0.00000000 -0.00000000
27 0.39108682 0.00000000 0.00000000 -0.00000000 -0.00000000
28 -103.50122348 0.00000000 0.00000000 0.00000000 0.00000000
29 -3.27591093 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 -0.29831384 0.09360635 0.00000000 0.00000000
31 0.00000000 0.09360635 0.29831385 0.00000000 0.00000000
32 -0.78907220 0.00000000 0.00000000 -0.00000000 -0.00000000
33 0.00000000 0.21327337 -0.06692194 0.00000000 0.00000000
34 0.00000000 -0.06692194 -0.21327337 0.00000000 0.00000000
35 62.65362041 0.00000000 0.00000000 0.00000000 0.00000000
36 0.00000000 -0.05528143 0.01734647 0.00000000 0.00000000
37 0.00000000 0.01734647 0.05528143 0.00000000 0.00000000
38 0.68224785 0.00000000 0.00000000 -0.00000000 -0.00000000
39 0.12588913 0.00000000 0.00000000 -0.00155221 0.67752544
40 0.00000000 0.00000000 0.00000000 -0.78233899 -0.00179234
41 0.00000000 -0.67817434 0.21280080 0.00000000 0.00000000
42 0.12588913 0.00000000 0.00000000 0.00155221 -0.67752544
43 0.00000000 0.21280080 0.67817434 0.00000000 0.00000000
44 -0.39312594 0.00000000 0.00000000 -0.00000000 -0.00000000
45 -1.35202467 0.00000000 0.00000000 0.00072223 -0.31524619
46 -0.00000000 0.00000000 0.00000000 0.36401495 0.00083396
47 0.00000000 0.47167848 -0.14800554 0.00000000 0.00000000
48 -1.35202467 0.00000000 0.00000000 -0.00072223 0.31524619
49 0.00000000 -0.14800554 -0.47167848 0.00000000 0.00000000
50 -20.92403737 0.00000000 0.00000000 -0.00000000 -0.00000000
41 42 43 44 45
1 -0.74844758 0.00000000 0.00000000 -1.08764363 0.00000000
2 -2.92942630 -0.00000000 0.00000000 -4.26572894 0.00000000
3 2.73908900 -0.00000001 0.00000001 3.57792486 0.00000000
4 0.49569158 0.00000000 -0.00000000 13.31570656 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.41547252
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.13037342
7 0.45715095 -0.00000000 0.00000000 1.03383400 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.80392220
9 0.00000000 0.00000000 0.00000000 0.00000000 0.25226719
10 -0.67871312 -0.00000000 0.00000000 0.49022929 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.10578525
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14 0.29689517 0.00024380 -0.77032251 -0.02526966 0.00000000
15 0.00000000 -0.88949181 -0.00028151 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 1.09821405
17 0.29689517 -0.00024380 0.77032251 -0.02526966 0.00000000
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19 -0.49726492 -0.00000000 0.00000000 0.63136906 0.00000000
20 -0.90254624 -0.00015961 0.50432264 -1.81337039 0.00000000
21 -0.00000000 0.58234162 0.00018430 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.83246438
23 -0.90254624 0.00015961 -0.50432264 -1.81337039 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.26122360
25 -1.08264081 -0.00000000 0.00000000 -1.60154669 0.00000000
26 -0.74844758 0.00000000 -0.00000000 1.08764363 0.00000000
27 -2.92942631 0.00000000 -0.00000000 4.26572894 0.00000000
28 2.73908900 0.00000001 -0.00000001 -3.57792486 0.00000000
29 0.49569159 -0.00000000 0.00000000 -13.31570656 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.41547252
31 0.00000000 0.00000000 0.00000000 0.00000000 0.13037342
32 -0.45715095 -0.00000000 0.00000000 1.03383400 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.80392220
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.25226719
35 0.67871312 -0.00000000 0.00000000 0.49022929 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.33711522
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10578525
38 -0.33339686 0.00000000 -0.00000000 2.78942994 0.00000000
39 0.29689517 -0.00024380 0.77032251 0.02526966 0.00000000
40 0.00000000 0.88949181 0.00028151 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 1.09821405
42 0.29689517 0.00024380 -0.77032251 0.02526966 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.34461466
44 -0.49726492 0.00000000 -0.00000000 -0.63136906 0.00000000
45 -0.90254624 0.00015961 -0.50432264 1.81337039 0.00000000
46 -0.00000000 -0.58234162 -0.00018430 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.83246438
48 -0.90254624 -0.00015961 0.50432264 1.81337039 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.26122360
50 -1.08264081 0.00000000 -0.00000000 1.60154669 0.00000000
46 47 48 49 50
1 0.00000000 -1.06819369 -0.49521421 -1.36556374 1.91118689
2 0.00000000 -4.14962167 -2.26612940 -2.88752063 4.77278326
3 0.00000000 2.62074692 -18.59274494 6.98068950 -6.01211474
4 0.00000000 0.43318077 2.74673563 0.67346870 -15.14233022
5 -0.13037342 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.41547252 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.37780531 -1.22545119 0.11906007 0.51522750
8 0.25226719 0.00000000 0.00000000 0.00000000 0.00000000
9 0.80392220 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 0.14488395 -11.45938240 -0.22891488 1.11741296
11 0.10578525 0.00000000 0.00000000 0.00000000 0.00000000
12 0.33711522 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 -0.08285738 0.65150933 0.16743992 -3.17487550
14 0.00000000 -0.24008930 0.69344351 -1.63348691 1.54087042
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.34461466 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.24008930 0.69344351 -1.63348691 1.54087042
18 -1.09821405 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 0.74366382 -1.09000354 -1.42025002 2.22306453
20 0.00000000 -0.69124247 -0.70987050 -1.61826192 2.96518997
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.26122360 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 -0.69124247 -0.70987050 -1.61826192 2.96518997
24 0.83246438 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 -1.01507586 -3.67916719 -1.82838711 2.91693720
26 0.00000000 -1.06819369 0.49521421 -1.36556374 -1.91118689
27 0.00000000 -4.14962167 2.26612940 -2.88752063 -4.77278326
28 0.00000000 2.62074692 18.59274494 6.98068950 6.01211474
29 0.00000000 0.43318077 -2.74673563 0.67346870 15.14233022
30 0.13037342 0.00000000 0.00000000 0.00000000 0.00000000
31 0.41547252 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.37780531 -1.22545119 -0.11906007 0.51522750
33 -0.25226719 0.00000000 0.00000000 0.00000000 0.00000000
34 -0.80392220 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -0.14488396 -11.45938240 0.22891488 1.11741296
36 -0.10578525 0.00000000 0.00000000 0.00000000 0.00000000
37 -0.33711522 0.00000000 0.00000000 0.00000000 0.00000000
38 0.00000000 0.08285738 0.65150933 -0.16743992 -3.17487550
39 0.00000000 -0.24008930 -0.69344351 -1.63348691 -1.54087042
40 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
41 -0.34461466 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -0.24008930 -0.69344351 -1.63348691 -1.54087042
43 -1.09821405 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.74366382 1.09000354 -1.42025002 -2.22306453
45 0.00000000 -0.69124247 0.70987050 -1.61826192 -2.96518997
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.26122360 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.69124247 0.70987050 -1.61826192 -2.96518997
49 0.83246438 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 -1.01507586 3.67916719 -1.82838711 -2.91693720
---------------------------------------
MO energies
---------------------------------------
1
1 -15.69750790
2 -15.69413457
3 -1.47703567
4 -0.78212184
5 -0.63377078
6 -0.61379917
7 -0.61379917
8 0.10381969
9 0.12372895
10 0.12372895
11 0.12725086
12 0.15048255
13 0.15048255
14 0.19037002
15 0.25238266
16 0.25238266
17 0.32288349
18 0.58596545
19 0.58596545
20 0.65662026
21 0.69652369
22 0.77508981
23 0.80052262
24 0.80052262
25 0.86587349
26 0.86587349
27 0.94105402
28 0.98124810
29 0.98124810
30 1.08458600
31 1.08458600
32 1.20881903
33 1.38401328
34 1.38401328
35 1.55441570
36 1.70403411
37 2.22261034
38 2.22261035
39 2.24541005
40 2.24541005
41 2.45350320
42 2.65087660
43 2.65087660
44 3.01932419
45 3.13097509
46 3.13097509
47 3.23114153
48 3.38147395
49 6.23899457
50 7.15780722
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for RHF = 0.088 seconds
Done with results
2020-06-10 22:46:47 +02:00
AO to MO transformation... Please be patient
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for AO to MO transformation = 0.846 seconds
Done with results
2020-06-10 22:46:47 +02:00
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.718556 | 19.552905 |
| 2 | 0.718556 | 19.552905 |
| 3 | 0.737528 | 20.069162 |
| 4 | 0.740546 | 20.151297 |
| 5 | 0.744503 | 20.258969 |
| 6 | 0.744503 | 20.258969 |
| 7 | 0.757842 | 20.621931 |
| 8 | 0.757842 | 20.621931 |
| 9 | 0.764282 | 20.797165 |
| 10 | 0.768358 | 20.908093 |
| 11 | 0.768786 | 20.919733 |
| 12 | 0.768786 | 20.919733 |
| 13 | 0.783776 | 21.327641 |
| 14 | 0.783776 | 21.327641 |
| 15 | 0.787348 | 21.424829 |
| 16 | 0.787348 | 21.424829 |
| 17 | 0.792001 | 21.551440 |
| 18 | 0.800596 | 21.785326 |
| 19 | 0.809610 | 22.030598 |
| 20 | 0.809610 | 22.030598 |
| 21 | 0.828519 | 22.545162 |
| 22 | 0.866182 | 23.570008 |
| 23 | 0.891675 | 24.263700 |
| 24 | 0.896377 | 24.391665 |
| 25 | 0.896377 | 24.391665 |
| 26 | 0.913922 | 24.869084 |
| 27 | 0.916259 | 24.932667 |
| 28 | 0.916259 | 24.932667 |
| 29 | 0.934060 | 25.417057 |
| 30 | 0.934060 | 25.417057 |
| 31 | 0.940820 | 25.601025 |
| 32 | 0.940820 | 25.601025 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -427.150947 | 12.892935 | 0.826965 | -416.488947 |
| 2 | -427.059154 | 12.870108 | 0.827595 | -416.407915 |
| 3 | -40.192188 | 4.763812 | 0.551195 | -37.566398 |
| 4 | -21.282619 | 1.854114 | 0.909794 | -19.595758 |
| 5 | -17.245781 | 1.336853 | 0.929108 | -16.003701 |
| 6 | -16.702326 | -0.096223 | 0.941945 | -16.792963 |
| 7 | -16.702326 | -0.096223 | 0.941945 | -16.792963 |
| 8 | 2.825078 | -0.131772 | 0.995882 | 2.693848 |
| 9 | 3.366836 | -0.545637 | 0.972303 | 2.836312 |
| 10 | 3.366836 | -0.545637 | 0.972303 | 2.836312 |
| 11 | 3.462672 | -0.248813 | 0.991119 | 3.216069 |
| 12 | 4.094839 | -0.232753 | 0.993503 | 3.863598 |
| 13 | 4.094839 | -0.232753 | 0.993503 | 3.863598 |
| 14 | 5.180232 | -0.184423 | 0.994815 | 4.996765 |
| 15 | 6.867682 | -0.724125 | 0.968900 | 6.166077 |
| 16 | 6.867682 | -0.724125 | 0.968900 | 6.166077 |
| 17 | 8.786107 | -0.273655 | 0.991263 | 8.514844 |
| 18 | 15.944932 | -0.573093 | 0.979696 | 15.383475 |
| 19 | 15.944932 | -0.573093 | 0.979696 | 15.383475 |
| 20 | 17.867547 | -0.823996 | 0.976816 | 17.062655 |
| 21 | 18.953375 | -1.214659 | 0.961547 | 17.785424 |
| 22 | 21.091268 | -1.151899 | 0.957396 | 19.988445 |
| 23 | 21.783330 | -0.969006 | 0.941249 | 20.871255 |
| 24 | 21.783330 | -0.969006 | 0.941249 | 20.871255 |
| 25 | 23.561618 | -1.016393 | 0.683777 | 22.866632 |
| 26 | 23.561618 | -1.016393 | 0.683777 | 22.866632 |
| 27 | 25.607384 | -1.045780 | 0.571233 | 25.010000 |
| 28 | 26.701121 | -1.815781 | 0.729254 | 25.376955 |
| 29 | 26.701121 | -1.815781 | 0.729254 | 25.376955 |
| 30 | 29.513088 | -2.715081 | 0.787330 | 27.375425 |
| 31 | 29.513088 | -2.715081 | 0.787330 | 27.375425 |
| 32 | 32.893641 | -2.538875 | 0.484691 | 31.663073 |
| 33 | 37.660920 | -1.946175 | 0.500268 | 36.687311 |
| 34 | 37.660920 | -1.946175 | 0.500268 | 36.687311 |
| 35 | 42.297806 | -2.050358 | 0.431453 | 41.413173 |
| 36 | 46.369130 | -2.263669 | 0.437716 | 45.378286 |
| 37 | 60.480308 | -3.408143 | 0.120593 | 60.069309 |
| 38 | 60.480308 | -3.408143 | 0.120593 | 60.069309 |
| 39 | 61.100720 | -1.613983 | 0.642597 | 60.063578 |
| 40 | 61.100720 | -1.613983 | 0.642597 | 60.063578 |
| 41 | 66.763223 | -1.377687 | 0.343241 | 66.290344 |
| 42 | 72.134027 | -2.897511 | 0.424622 | 70.903679 |
| 43 | 72.134027 | -2.897511 | 0.424622 | 70.903679 |
| 44 | 82.159996 | -1.007036 | 0.057638 | 82.101952 |
| 45 | 85.198172 | -1.456867 | 0.084928 | 85.074442 |
| 46 | 85.198172 | -1.456867 | 0.084928 | 85.074442 |
| 47 | 87.923840 | -2.723515 | 0.300756 | 87.104725 |
| 48 | 92.014593 | -7.021467 | 0.049787 | 91.665015 |
| 49 | 169.771690 | 2.743705 | 0.117024 | 170.092768 |
| 50 | 194.773855 | -2.102989 | 0.319819 | 194.101280 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -16.792963
G0W0 LUMO energy (eV): 2.693848
G0W0 HOMO-LUMO gap (eV): 19.486811
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.3594321882
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.3594321882
Tr@RPA@G0W0 total energy = -109.3201462728
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.365781 | 9.953410 |
| 2 | 0.374113 | 10.180128 |
| 3 | 0.374113 | 10.180128 |
| 4 | 0.388298 | 10.566117 |
| 5 | 0.388298 | 10.566117 |
| 6 | 0.504101 | 13.717293 |
| 7 | 0.507220 | 13.802160 |
| 8 | 0.517072 | 14.070245 |
| 9 | 0.517072 | 14.070245 |
| 10 | 0.522665 | 14.222432 |
| 11 | 0.522665 | 14.222432 |
| 12 | 0.533276 | 14.511183 |
| 13 | 0.545437 | 14.842086 |
| 14 | 0.545437 | 14.842086 |
| 15 | 0.545871 | 14.853906 |
| 16 | 0.545871 | 14.853906 |
| 17 | 0.547948 | 14.910430 |
| 18 | 0.548012 | 14.912175 |
| 19 | 0.548012 | 14.912175 |
| 20 | 0.558485 | 15.197150 |
| 21 | 0.580200 | 15.788034 |
| 22 | 0.588027 | 16.001024 |
| 23 | 0.588027 | 16.001024 |
| 24 | 0.602150 | 16.385341 |
| 25 | 0.602150 | 16.385341 |
| 26 | 0.619708 | 16.863112 |
| 27 | 0.619799 | 16.865599 |
| 28 | 0.619799 | 16.865599 |
| 29 | 0.626006 | 17.034495 |
| 30 | 0.653740 | 17.789182 |
| 31 | 0.655872 | 17.847196 |
| 32 | 0.655872 | 17.847196 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 9.953410 eV
--------------------------------
6 -> 10 = -0.434682
6 -> 16 = 0.245826
7 -> 9 = 0.434682
7 -> 15 = -0.245826
--------------------------------
Excitation n. 2: 10.180128 eV
--------------------------------
5 -> 9 = 0.629008
5 -> 15 = -0.318485
--------------------------------
Excitation n. 3: 10.180128 eV
--------------------------------
5 -> 10 = 0.629008
5 -> 16 = -0.318485
--------------------------------
Excitation n. 4: 10.566117 eV
--------------------------------
6 -> 9 = -0.230739
6 -> 10 = -0.378118
6 -> 15 = 0.120210
6 -> 16 = 0.196996
7 -> 9 = -0.378118
7 -> 10 = 0.230739
7 -> 15 = 0.196996
7 -> 16 = -0.120210
--------------------------------
Excitation n. 5: 10.566117 eV
--------------------------------
6 -> 9 = -0.378118
6 -> 10 = 0.230739
6 -> 15 = 0.196996
6 -> 16 = -0.120210
7 -> 9 = 0.230739
7 -> 10 = 0.378118
7 -> 15 = -0.120210
7 -> 16 = -0.196996
--------------------------------
Excitation n. 6: 13.717293 eV
--------------------------------
5 -> 11 = 0.673675
5 -> 14 = 0.175255
6 -> 12 = 0.072660
7 -> 13 = 0.072660
--------------------------------
Excitation n. 7: 13.802160 eV
--------------------------------
4 -> 11 = -0.141986
5 -> 8 = 0.623099
5 -> 17 = 0.133746
6 -> 9 = 0.191890
7 -> 10 = 0.191890
--------------------------------
Excitation n. 8: 14.070245 eV
--------------------------------
5 -> 13 = -0.363651
7 -> 11 = 0.572061
7 -> 14 = 0.183755
--------------------------------
Excitation n. 9: 14.070245 eV
--------------------------------
5 -> 12 = 0.363651
6 -> 11 = -0.572061
6 -> 14 = -0.183755
--------------------------------
Excitation n. 10: 14.222432 eV
--------------------------------
5 -> 13 = 0.601830
7 -> 11 = 0.346092
7 -> 14 = 0.113858
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 19.486811 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
1 9.953410 9.542828 -0.410583 1.068119
2 10.180128 9.751855 -0.428272 1.072956
3 10.180128 9.751855 -0.428272 1.072956
4 10.566117 10.154897 -0.411221 0.962219
5 10.566117 10.154897 -0.411221 0.962219
6 13.717293 13.670449 -0.046844 1.002386
7 13.802160 13.699487 -0.102673 0.994251
8 14.070245 14.024135 -0.046110 1.010147
9 14.070245 14.024135 -0.046110 1.010147
10 14.222432 14.196495 -0.025936 1.009533
Done with results
2020-06-10 22:46:47 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.284839 | 7.750854 |
| 2 | 0.309464 | 8.420944 |
| 3 | 0.309464 | 8.420944 |
| 4 | 0.325661 | 8.861691 |
| 5 | 0.325661 | 8.861691 |
| 6 | 0.365781 | 9.953410 |
| 7 | 0.433773 | 11.803556 |
| 8 | 0.433773 | 11.803556 |
| 9 | 0.472303 | 12.852020 |
| 10 | 0.498668 | 13.569459 |
| 11 | 0.502748 | 13.680482 |
| 12 | 0.502748 | 13.680482 |
| 13 | 0.521136 | 14.180825 |
| 14 | 0.521136 | 14.180825 |
| 15 | 0.531221 | 14.455261 |
| 16 | 0.538744 | 14.659970 |
| 17 | 0.538744 | 14.659970 |
| 18 | 0.541389 | 14.731951 |
| 19 | 0.541389 | 14.731951 |
| 20 | 0.547948 | 14.910430 |
| 21 | 0.559387 | 15.221704 |
| 22 | 0.581404 | 15.820822 |
| 23 | 0.581404 | 15.820822 |
| 24 | 0.594618 | 16.180371 |
| 25 | 0.594618 | 16.180371 |
| 26 | 0.601172 | 16.358726 |
| 27 | 0.613246 | 16.687284 |
| 28 | 0.613246 | 16.687284 |
| 29 | 0.616544 | 16.777017 |
| 30 | 0.619708 | 16.863112 |
| 31 | 0.646166 | 17.583081 |
| 32 | 0.652541 | 17.756548 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.750854 eV
--------------------------------
6 -> 9 = 0.418834
6 -> 15 = -0.276289
7 -> 10 = 0.418834
7 -> 16 = -0.276289
--------------------------------
Excitation n. 2: 8.420944 eV
--------------------------------
5 -> 9 = 0.608402
5 -> 15 = -0.357920
--------------------------------
Excitation n. 3: 8.420944 eV
--------------------------------
5 -> 10 = 0.608402
5 -> 16 = -0.357920
--------------------------------
Excitation n. 4: 8.861691 eV
--------------------------------
6 -> 9 = -0.109013
6 -> 10 = 0.411717
6 -> 16 = -0.253094
7 -> 9 = 0.411717
7 -> 10 = 0.109013
7 -> 15 = -0.253094
--------------------------------
Excitation n. 5: 8.861691 eV
--------------------------------
6 -> 9 = -0.411717
6 -> 10 = -0.109013
6 -> 15 = 0.253094
7 -> 9 = -0.109013
7 -> 10 = 0.411717
7 -> 16 = -0.253094
--------------------------------
Excitation n. 6: 9.953410 eV
--------------------------------
6 -> 10 = -0.434682
6 -> 16 = 0.245826
7 -> 9 = 0.434682
7 -> 15 = -0.245826
--------------------------------
Excitation n. 7: 11.803556 eV
--------------------------------
4 -> 9 = -0.602825
4 -> 15 = 0.361250
--------------------------------
Excitation n. 8: 11.803556 eV
--------------------------------
4 -> 10 = -0.602825
4 -> 16 = 0.361250
--------------------------------
Excitation n. 9: 12.852020 eV
--------------------------------
4 -> 8 = -0.089352
5 -> 11 = 0.656632
5 -> 14 = 0.166357
6 -> 12 = -0.100809
7 -> 13 = -0.100809
--------------------------------
Excitation n. 10: 13.569459 eV
--------------------------------
4 -> 11 = -0.155318
5 -> 8 = 0.662109
5 -> 17 = 0.170026
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 19.486811 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
1 7.750854 5.331615 -2.419239 3.670654
2 8.420944 7.918156 -0.502787 1.061360
3 8.420944 7.918156 -0.502787 1.061360
4 8.861691 8.395439 -0.466252 1.102406
5 8.861691 8.395439 -0.466252 1.102406
6 9.953410 9.542828 -0.410583 1.068119
7 11.803556 11.336163 -0.467393 1.001935
8 11.803556 11.336163 -0.467393 1.001935
9 12.852020 12.741455 -0.110565 1.023254
10 13.569459 13.472341 -0.097118 1.026359
Done with results
2020-06-10 22:46:47 +02:00
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.3135349904
Tr@BSE@G0W0 correlation energy (triplet) = -0.0639764343
Tr@BSE@G0W0 correlation energy = -0.3775114247
Tr@BSE@G0W0 total energy = -109.3382255093
-------------------------------------------------------------------------------
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for G0W0 = 15.961 seconds
Done with results
2020-06-10 22:46:47 +02:00
OK for data
2020-06-14 09:55:02 +02:00
Total CPU time for QuAcK = 17.256 seconds
Done with results
2020-06-10 22:46:47 +02:00
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