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BSEdyn/Data/CN3_aVDZ.out

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2020-06-10 13:25:04 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 8
----------------------
----------------------
Number of spin-up electron 12
Number of spin-down electron 12
Total number of electron 24
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.8048883300
Atom n. 2
Z = 7.0000000000
Atom coordinates: 0.0000000000 2.1942346300 -0.3358056100
Atom n. 3
Z = 7.0000000000
Atom coordinates: 0.0000000000 -2.1942346300 -0.3358056100
Atom n. 4
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.8443695900
Atom n. 5
Z = 1.0000000000
Atom coordinates: 0.0000000000 2.3697831500 -2.2337197600
Atom n. 6
Z = 1.0000000000
Atom coordinates: 0.0000000000 -2.3697831500 -2.2337197600
Atom n. 7
Z = 1.0000000000
Atom coordinates: 0.0000000000 3.7941264800 0.6939920600
Atom n. 8
Z = 1.0000000000
Atom coordinates: 0.0000000000 -3.7941264800 0.6939920600
------------------
Nuclear repulsion energy = 79.8783578289
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 8
Exponents Contraction
6665.0000000000 0.0006920000
1000.0000000000 0.0053290000
228.0000000000 0.0270770000
64.7100000000 0.1017180000
21.0600000000 0.2747400000
7.4950000000 0.4485640000
2.7970000000 0.2850740000
0.5215000000 0.0152040000
s-type shell with K = 8
Exponents Contraction
6665.0000000000 -0.0001460000
1000.0000000000 -0.0011540000
228.0000000000 -0.0057250000
64.7100000000 -0.0233120000
21.0600000000 -0.0639550000
7.4950000000 -0.1499810000
2.7970000000 -0.1272620000
0.5215000000 0.5445290000
s-type shell with K = 1
Exponents Contraction
0.1596000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0469000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
9.4390000000 0.0381090000
2.0020000000 0.2094800000
0.5456000000 0.5085570000
p-type shell with K = 1
Exponents Contraction
0.1517000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0404100000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.5500000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 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
------------------
Atom n. 3
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. 4
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 5
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 6
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 7
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 8
number of shells 5
------------------
s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Number of shells 52
------------------
------------------
Number of basis functions 120
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C 0.000000 0.000000 0.425929
2 7 N 0.000000 1.161139 -0.177701
3 7 N 0.000000 -1.161139 -0.177701
4 1 H 0.000000 0.000000 1.505176
5 1 H 0.000000 1.254035 -1.182034
6 1 H 0.000000 -1.254035 -1.182034
7 1 H 0.000000 2.007765 0.367245
8 1 H 0.000000 -2.007765 0.367245
-----------------------------------------------------------------------
Nuclear repulsion :
79.8783520431
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 0.8049 6.66500000e+03 6.92000000e-04
1.00000000e+03 5.32900000e-03
2.28000000e+02 2.70770000e-02
6.47100000e+01 1.01718000e-01
2.10600000e+01 2.74740000e-01
7.49500000e+00 4.48564000e-01
2.79700000e+00 2.85074000e-01
5.21500000e-01 1.52040000e-02
6.66500000e+03 -1.46000000e-04
1.00000000e+03 -1.15400000e-03
2.28000000e+02 -5.72500000e-03
6.47100000e+01 -2.33120000e-02
2.10600000e+01 -6.39550000e-02
7.49500000e+00 -1.49981000e-01
2.79700000e+00 -1.27262000e-01
5.21500000e-01 5.44529000e-01
1.59600000e-01 1.00000000e+00
4.69000000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 0.8049 9.43900000e+00 3.81090000e-02
2.00200000e+00 2.09480000e-01
5.45600000e-01 5.08557000e-01
1.51700000e-01 1.00000000e+00
4.04100000e-02 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 0.8049 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 2.1942 -0.3358 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 2.1942 -0.3358 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 2.1942 -0.3358 8.17000000e-01 1.00000000e+00
2.30000000e-01 1.00000000e+00
-----------------------------------------------------------------------
51-54 S 0.0000 -2.1942 -0.3358 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
-----------------------------------------------------------------------
55-63 P 0.0000 -2.1942 -0.3358 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
-----------------------------------------------------------------------
64-75 D 0.0000 -2.1942 -0.3358 8.17000000e-01 1.00000000e+00
2.30000000e-01 1.00000000e+00
-----------------------------------------------------------------------
76-78 S 0.0000 0.0000 2.8444 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
79-84 P 0.0000 0.0000 2.8444 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
85-87 S 0.0000 2.3698 -2.2337 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
88-93 P 0.0000 2.3698 -2.2337 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
94-96 S 0.0000 -2.3698 -2.2337 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
97-102P 0.0000 -2.3698 -2.2337 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
103-105S 0.0000 3.7941 0.6940 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
106-111P 0.0000 3.7941 0.6940 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
112-114S 0.0000 -3.7941 0.6940 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
115-120P 0.0000 -3.7941 0.6940 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
1378 significant shell pairs computed in 0.099824 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
50
51
52
53
54
57
60
63
69
75
76
77
78
81
84
85
86
87
90
93
94
95
96
99
102
103
104
105
108
111
112
113
114
117
Computed ERIs in 32.369360 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 18.074 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -88.6949912177 | 0.828294 | 0.014174 |
| 2 | -170.1303521834 | 1.391629 | 0.038815 |
| 3 | -152.5647041930 | 0.697850 | 0.213923 |
| 4 | -153.5264538396 | 0.349233 | 0.445303 |
| 5 | -150.8865961930 | 0.104056 | 0.534709 |
| 6 | -149.7070018377 | 0.035187 | 0.538797 |
| 7 | -149.5245706805 | 0.003186 | 0.540645 |
| 8 | -149.4895648575 | 0.000934 | 0.539914 |
| 9 | -149.4947843061 | 0.000246 | 0.539843 |
| 10 | -149.4940919219 | 0.000083 | 0.539799 |
| 11 | -149.4940939038 | 0.000022 | 0.539767 |
| 12 | -149.4942322543 | 0.000006 | 0.539769 |
| 13 | -149.4941851361 | 0.000001 | 0.539767 |
| 14 | -149.4941973539 | 0.000000 | 0.539767 |
| 15 | -149.4941940575 | 0.000000 | 0.539767 |
| 16 | -149.4941942336 | 0.000000 | 0.539767 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -353.6447118219
Kinetic energy = 149.2189789043
Potential energy = -502.8636907261
-----------------------------------------
Two-electron energy = 124.2721597594
Coulomb energy = 144.2397702466
Exchange energy = -19.9676104872
-----------------------------------------
Electronic energy = -229.3725520624
Nuclear repulsion = 79.8783578289
Hartree-Fock energy = -149.4941942336
-----------------------------------------
HF HOMO energy (eV) = -17.591920
HF LUMO energy (eV) = -2.904117
HF HOMO-LUMO gap (eV) = 14.687804
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 0.00000000 0.00010067 -1.00197669 -0.01986839 0.00000000
2 0.00000000 0.00027286 -0.01160980 0.51265448 0.00000000
3 0.00000000 -0.00786277 -0.00378062 0.02571217 0.00000000
4 0.00000000 -0.00056733 -0.00597375 0.09832272 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00041605 0.00000000 0.00000000 0.00000000 0.32755783
7 0.00000000 -0.00021412 0.00146494 -0.13346187 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 -0.00726201 0.00000000 0.00000000 0.00000000 -0.14106779
10 0.00000000 -0.00020553 0.00057396 0.03909230 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00012561 0.00000000 0.00000000 0.00000000 0.01017876
13 0.00000000 0.00007315 0.00157627 -0.01662261 0.00000000
14 0.00000000 -0.00005168 0.00205825 -0.02010574 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.00028204 0.00083707 0.02833286 0.00000000
18 0.00013017 0.00000000 0.00000000 0.00000000 -0.03314101
19 0.00000000 -0.00007185 0.00152697 -0.00802615 0.00000000
20 0.00000000 -0.00075208 -0.00213475 0.00189248 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 -0.00143056 -0.00309980 0.01649001 0.00000000
24 0.00268774 0.00000000 0.00000000 0.00000000 0.11378029
25 0.00000000 -0.00071852 -0.00252716 -0.02036389 0.00000000
26 0.70928803 0.70914685 0.00017305 -0.01178279 -0.01123789
27 0.00966223 0.00921085 -0.00065300 0.50929378 0.59378023
28 0.00152295 -0.00193180 0.00291095 0.18602042 0.36091341
29 0.00199392 0.00229265 0.00603906 -0.07512581 0.00851922
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00037387 -0.00036922 0.00057935 -0.09752255 -0.01691640
32 0.00015819 0.00015737 -0.00027076 0.03727615 0.03288923
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 -0.00161275 -0.00019531 -0.00117726 -0.07329620 -0.07517415
35 0.00050117 0.00046403 0.00071851 0.02252767 0.03263172
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00069616 0.00042108 -0.00116772 0.01576766 -0.00030924
38 -0.00003467 -0.00021186 0.00042809 -0.00375750 0.00295520
39 -0.00048266 -0.00052088 -0.00008944 -0.00521708 -0.00609724
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00040667 -0.00050840 -0.00017111 0.01246621 0.00545050
43 -0.00008476 -0.00008632 0.00009962 -0.00624536 -0.00412600
44 -0.00053684 -0.00054129 0.00003014 0.00077441 0.00617419
45 0.00405229 0.00320992 0.00010429 0.00572221 0.03209128
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00439037 0.00339771 0.00086964 0.01153732 0.00801688
49 -0.00014928 -0.00026231 -0.00044963 -0.00777750 -0.01656339
50 0.00380032 0.00338521 0.00055300 -0.02652014 -0.00724814
51 -0.70928804 0.70914685 0.00017305 -0.01178279 0.01123789
52 -0.00966223 0.00921085 -0.00065300 0.50929378 -0.59378023
53 -0.00152295 -0.00193180 0.00291095 0.18602042 -0.36091341
54 -0.00199392 0.00229265 0.00603906 -0.07512581 -0.00851922
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
56 -0.00037387 0.00036922 -0.00057935 0.09752255 -0.01691640
57 -0.00015819 0.00015737 -0.00027076 0.03727615 -0.03288923
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
59 -0.00161275 0.00019531 0.00117726 0.07329620 -0.07517415
60 -0.00050117 0.00046403 0.00071851 0.02252767 -0.03263172
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00069616 -0.00042108 0.00116772 -0.01576766 -0.00030924
63 0.00003467 -0.00021186 0.00042809 -0.00375750 -0.00295520
64 0.00048266 -0.00052088 -0.00008944 -0.00521708 0.00609724
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00040667 -0.00050840 -0.00017111 0.01246621 -0.00545050
68 -0.00008476 0.00008632 -0.00009962 0.00624536 -0.00412600
69 0.00053684 -0.00054129 0.00003014 0.00077441 -0.00617419
70 -0.00405229 0.00320992 0.00010429 0.00572221 -0.03209128
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
73 -0.00439037 0.00339771 0.00086964 0.01153732 -0.00801688
74 -0.00014928 0.00026231 0.00044963 0.00777750 -0.01656339
75 -0.00380032 0.00338521 0.00055300 -0.02652014 0.00724814
76 0.00000000 -0.00013609 -0.00127714 0.10888610 0.00000000
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2 -0.81248311 0.00000000 -2.48991402 0.00000000 -0.20275785
3 -7.63097259 0.00000000 0.65926404 -0.00000000 -2.55470278
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45 0.47606196 0.24961787 -0.75578142 1.06827473 0.64999508
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 2.86906418 0.36526181 -1.13637955 1.18095835 1.19845294
49 -0.00742529 -0.02289418 -0.21082885 -0.32445335 0.39735151
50 -0.51418039 0.93950362 -0.98109348 1.63762475 0.32919260
51 -0.00841025 -0.33593878 -0.54412534 -0.33266962 0.22146314
52 -0.11598390 -1.38818508 -2.29366154 -1.31379530 0.83537842
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54 -0.35406518 0.64426408 -0.62658224 -1.28737999 2.19774945
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 -0.62773348 -0.12350241 0.20855673 0.64936107 0.20140903
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59 4.87732459 2.41963235 0.98927330 -1.12699740 -1.16661236
60 -0.47377386 -0.22984790 0.98645792 1.74588510 0.95090247
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62 0.04378133 1.30163213 0.81521370 -0.21622296 -0.23253002
63 -0.48526659 0.17879672 0.43957686 0.99257738 0.79245655
64 0.07440912 0.12392940 0.29579015 0.09265914 0.07436885
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67 -0.22471354 0.25946547 0.58269825 1.05931429 0.47354493
68 0.26884128 0.97282986 0.54149192 -0.33813352 -0.88266337
69 0.06285942 -0.18129331 -0.51149282 -0.70595564 -0.92062700
70 0.47606196 -0.24961787 -0.75578142 -1.06827473 0.64999508
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74 0.00742529 -0.02289418 0.21082885 -0.32445335 -0.39735151
75 -0.51418039 -0.93950362 -0.98109348 -1.63762475 0.32919260
76 2.94110409 0.00000000 -0.97550129 0.00000000 1.49939032
77 -8.81188427 0.00000000 -0.75497413 -0.00000000 4.22929696
78 -0.37010953 0.00000000 -0.41097323 0.00000000 0.75854071
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 0.00000000 0.09726645 0.00000000 0.39353426 0.00000000
81 -1.53656280 0.00000000 0.28005274 0.00000000 -0.39243997
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83 0.00000000 0.56687417 0.00000000 -0.34498144 0.00000000
84 2.98759131 0.00000000 0.19865604 0.00000000 -1.19142950
85 0.10066534 -0.38509549 1.41329529 -2.10816712 2.04043118
86 0.94480156 -1.04250029 2.15198775 -4.32018434 0.25298593
87 -0.09146173 -0.25905545 0.22092277 -0.67174323 0.14580440
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89 0.23891676 0.20633536 -0.33848295 0.02527968 0.18499701
90 -0.27388921 0.00721925 0.47236502 -0.58602117 0.67608386
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 -0.13334435 -0.30912892 0.14115992 0.34942891 -0.09575284
93 0.45063263 -0.30398489 0.60708708 -1.22329299 -0.03576515
94 0.10066534 0.38509549 1.41329529 2.10816712 2.04043118
95 0.94480156 1.04250029 2.15198775 4.32018434 0.25298593
96 -0.09146173 0.25905545 0.22092277 0.67174323 0.14580440
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
98 -0.23891676 0.20633536 0.33848295 0.02527968 -0.18499701
99 -0.27388921 -0.00721925 0.47236502 0.58602117 0.67608386
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 0.13334435 -0.30912892 -0.14115992 0.34942891 0.09575284
102 0.45063263 0.30398489 0.60708708 1.22329299 -0.03576515
103 1.31266255 -1.94556910 0.88721005 1.73361620 -1.66949509
104 -0.61689884 -2.29030486 2.52536326 0.13774946 -3.30979148
105 0.18975890 -0.44413437 0.32389365 0.16433104 -0.39970276
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 -0.75372065 0.73817851 -0.32404550 -0.39610044 0.22465884
108 -0.10198633 0.11931453 0.07810388 -0.54339572 0.40895640
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
110 0.20208402 0.38164136 -0.56816933 -0.08981147 0.83015477
111 0.50095892 0.47615857 -0.51750452 0.18327862 0.40124558
112 1.31266255 1.94556910 0.88721005 -1.73361620 -1.66949509
113 -0.61689884 2.29030486 2.52536326 -0.13774946 -3.30979148
114 0.18975890 0.44413437 0.32389365 -0.16433104 -0.39970276
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 0.75372065 0.73817851 0.32404550 -0.39610044 -0.22465884
117 -0.10198633 -0.11931453 0.07810388 0.54339572 0.40895640
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 -0.20208402 0.38164136 0.56816933 -0.08981147 -0.83015477
120 0.50095892 -0.47615857 -0.51750452 -0.18327862 0.40124558
116 117 118 119 120
1 0.00000000 -0.14437106 2.97286426 0.27899349 0.00000000
2 0.00000000 -0.52817313 8.00001873 0.87961930 0.00000000
3 0.00000000 -10.62657377 1.28272333 18.58318661 0.00000000
4 0.00000000 -2.88013260 6.83081113 3.88165435 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.14374724 0.00000000 0.00000000 0.00000000 -0.00738971
7 0.00000000 0.05446660 -0.16597192 -0.07311619 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 12.80517202 0.00000000 0.00000000 0.00000000 -16.56052128
10 0.00000000 1.05737804 0.65967650 -0.63987759 -0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 1.85301959 0.00000000 0.00000000 0.00000000 -1.14331818
13 0.00000000 0.36293440 -1.46820111 -0.56365992 0.00000000
14 0.00000000 -0.29675899 2.37313087 0.21008971 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 0.64119712 2.75355760 0.28295504 0.00000000
18 -0.05844530 0.00000000 0.00000000 0.00000000 0.25356172
19 0.00000000 0.77195309 2.63982175 -0.08293304 0.00000000
20 0.00000000 -0.39734289 3.86860541 1.15577413 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 -1.94346030 6.73344884 3.72105276 0.00000000
24 -4.85186238 -0.00000000 0.00000000 -0.00000000 5.92059464
25 0.00000000 -1.21421193 5.02833056 1.60187758 0.00000000
26 -1.05241649 0.95932656 0.00694879 -2.79184236 2.99643104
27 -4.48886534 4.04375877 -0.09051615 -7.70225118 8.36577932
28 -9.74568616 2.12789585 -2.98816981 0.51890586 6.94370750
29 -6.61632838 3.67167647 -6.69285249 -6.48567757 7.15015260
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.03341085 -0.10003655 0.12064527 -0.01656437 0.06575228
32 -0.12199204 -0.03348965 -0.07292591 0.02371331 0.00245119
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 3.83732130 -1.30430268 1.49090938 1.11034669 -3.99626949
35 -1.81097853 0.61992346 -1.07440353 -1.21553510 1.42982487
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.32424260 -0.02406874 1.64349233 -0.42825057 0.70356970
38 -0.80169032 -0.07261833 -0.73187008 0.30301137 0.37400066
39 0.24220886 0.09145467 0.18464250 -1.91480995 1.86054188
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.66046957 -1.03679484 -0.23135651 -1.52291416 1.70056781
43 0.16242107 -0.27627695 0.27247116 0.06179344 -0.07468679
44 1.17885546 -1.04701918 0.11055977 -1.55955473 1.55183750
45 -3.41858524 2.21057787 -0.34871869 -5.55923656 7.14231910
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -4.51977996 2.96507031 -0.69128376 -6.59663820 8.58963422
49 0.35459628 -0.47972581 0.47722869 0.70510706 -0.35324410
50 -3.17471507 2.49535947 -0.75801540 -6.45400097 7.14198069
51 1.05241649 0.95932656 0.00694879 -2.79184236 -2.99643104
52 4.48886534 4.04375877 -0.09051615 -7.70225118 -8.36577932
53 9.74568616 2.12789585 -2.98816981 0.51890586 -6.94370750
54 6.61632838 3.67167647 -6.69285249 -6.48567757 -7.15015260
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
56 0.03341085 0.10003655 -0.12064527 0.01656437 0.06575228
57 0.12199204 -0.03348965 -0.07292591 0.02371331 -0.00245119
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
59 3.83732130 1.30430268 -1.49090938 -1.11034669 -3.99626949
60 1.81097853 0.61992346 -1.07440353 -1.21553510 -1.42982487
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.32424260 0.02406874 -1.64349233 0.42825057 0.70356970
63 0.80169032 -0.07261833 -0.73187008 0.30301137 -0.37400066
64 -0.24220886 0.09145467 0.18464250 -1.91480995 -1.86054188
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.66046957 -1.03679484 -0.23135651 -1.52291416 -1.70056781
68 0.16242107 0.27627695 -0.27247116 -0.06179344 -0.07468679
69 -1.17885546 -1.04701918 0.11055977 -1.55955473 -1.55183750
70 3.41858524 2.21057787 -0.34871869 -5.55923656 -7.14231911
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
73 4.51977996 2.96507031 -0.69128376 -6.59663820 -8.58963422
74 0.35459628 0.47972581 -0.47722869 -0.70510706 -0.35324410
75 3.17471507 2.49535947 -0.75801540 -6.45400097 -7.14198069
76 0.00000000 -0.87086731 -0.66890954 0.28026228 0.00000000
77 -0.00000000 3.93384320 -6.54060663 -7.72571937 -0.00000000
78 0.00000000 0.16489320 1.14130203 -0.35155824 0.00000000
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 0.22915341 0.00000000 0.00000000 0.00000000 -0.24084473
81 0.00000000 0.46537630 0.42752448 -0.17612236 0.00000000
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
83 0.56488479 0.00000000 0.00000000 0.00000000 -0.49543246
84 0.00000000 -1.29949428 1.65546309 2.68767310 0.00000000
85 -1.76221148 1.45319677 -0.17219825 -0.38221003 0.60087162
86 3.75452622 -3.08048240 0.86538414 7.13920952 -8.26859826
87 -0.00818033 -0.06413793 -0.31032672 0.15037647 -0.42224427
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 0.04157699 -0.21236225 0.09535299 0.12009149 0.00170097
90 -0.72008828 0.66885980 0.01813453 -0.22723825 0.23382160
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 -0.30646929 -0.03405095 0.12715303 0.05421098 0.65474280
93 1.28662434 -0.95397326 0.06315315 2.12970122 -2.62938750
94 1.76221148 1.45319677 -0.17219825 -0.38221003 -0.60087162
95 -3.75452622 -3.08048240 0.86538414 7.13920952 8.26859826
96 0.00818033 -0.06413793 -0.31032672 0.15037647 0.42224427
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
98 0.04157699 0.21236225 -0.09535299 -0.12009149 0.00170097
99 0.72008828 0.66885980 0.01813453 -0.22723825 -0.23382160
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 -0.30646929 0.03405095 -0.12715303 -0.05421098 0.65474280
102 -1.28662434 -0.95397326 0.06315315 2.12970122 2.62938750
103 -1.14927276 1.87987777 -0.27500831 -0.45380273 0.43172306
104 5.45047437 -3.22922148 -0.23714950 7.19685227 -9.30202645
105 -0.08832854 -0.16724443 -0.30722505 0.46042172 -0.32554420
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 0.55923590 -0.71790219 -0.05895557 0.16804862 -0.25259036
108 0.23960890 -0.38763885 -0.03150285 0.12335516 -0.08500466
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
110 -1.46614346 0.88125306 0.39618164 -1.85225023 2.33005911
111 -0.71972564 0.63977657 0.03183342 -1.19862368 1.38057177
112 1.14927276 1.87987777 -0.27500831 -0.45380273 -0.43172306
113 -5.45047437 -3.22922149 -0.23714950 7.19685226 9.30202645
114 0.08832854 -0.16724443 -0.30722505 0.46042172 0.32554420
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 0.55923590 0.71790219 0.05895557 -0.16804862 -0.25259036
117 -0.23960890 -0.38763885 -0.03150285 0.12335516 0.08500466
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 -1.46614346 -0.88125306 -0.39618164 1.85225023 2.33005911
120 0.71972564 0.63977657 0.03183342 -1.19862368 -1.38057177
---------------------------------------
MO energies
---------------------------------------
1
1 -15.83963664
2 -15.83960569
3 -11.60153694
4 -1.54314200
5 -1.43376591
6 -1.12200589
7 -1.01398285
8 -0.97856045
9 -0.89848381
10 -0.83482703
11 -0.79815784
12 -0.64649115
13 -0.10672431
14 -0.08733107
15 -0.08318976
16 -0.07996058
17 -0.04796826
18 -0.04658259
19 -0.04352870
20 -0.01861222
21 -0.00105451
22 0.01456717
23 0.02384304
24 0.02786342
25 0.04395381
26 0.05351708
27 0.05534989
28 0.07299874
29 0.07413276
30 0.12046362
31 0.13456531
32 0.14867952
33 0.15673134
34 0.15734373
35 0.20189282
36 0.20662501
37 0.21244348
38 0.23556102
39 0.27273218
40 0.30025254
41 0.31642665
42 0.32030572
43 0.32786091
44 0.34744441
45 0.35030343
46 0.38088062
47 0.41430348
48 0.42837900
49 0.43472258
50 0.43924700
51 0.44079737
52 0.44405165
53 0.46686738
54 0.47200187
55 0.48534467
56 0.48995560
57 0.56234465
58 0.57565233
59 0.60123363
60 0.66405045
61 0.68872328
62 0.73772744
63 0.74294093
64 0.74979891
65 0.77572228
66 0.78426048
67 0.79361934
68 0.83160501
69 0.85396579
70 0.88977066
71 1.07550170
72 1.08627860
73 1.12011907
74 1.19599672
75 1.23214747
76 1.25479638
77 1.30935800
78 1.32584635
79 1.36985193
80 1.42795652
81 1.50153490
82 1.55999189
83 1.67405509
84 1.71800103
85 1.76204505
86 1.77644197
87 1.79046270
88 1.86926503
89 1.87307195
90 1.91797373
91 1.96781074
92 2.05680876
93 2.06165074
94 2.07573260
95 2.10651407
96 2.12942142
97 2.15914285
98 2.16626222
99 2.25547399
100 2.30637542
101 2.36830343
102 2.38619968
103 2.47870486
104 2.49476086
105 2.59171858
106 2.62522974
107 2.65912142
108 2.70595017
109 2.88906262
110 2.93052325
111 2.96744686
112 3.15204339
113 3.17768016
114 3.35338350
115 3.69846230
116 3.88308866
117 4.07199621
118 5.06618852
119 8.59226451
120 9.19475557
Total CPU time for RHF = 3.877 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 80.837 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.542104 | 14.751412 |
| 2 | 0.559962 | 15.237338 |
| 3 | 0.565370 | 15.384506 |
| 4 | 0.599250 | 16.306435 |
| 5 | 0.600534 | 16.341352 |
| 6 | 0.602371 | 16.391351 |
| 7 | 0.620562 | 16.886359 |
| 8 | 0.630173 | 17.147891 |
| 9 | 0.647465 | 17.618426 |
| 10 | 0.663033 | 18.042057 |
| 11 | 0.677853 | 18.445314 |
| 12 | 0.679082 | 18.478768 |
| 13 | 0.691803 | 18.824907 |
| 14 | 0.694989 | 18.911604 |
| 15 | 0.701746 | 19.095471 |
| 16 | 0.711683 | 19.365877 |
| 17 | 0.716081 | 19.485565 |
| 18 | 0.722142 | 19.650476 |
| 19 | 0.724409 | 19.712171 |
| 20 | 0.731755 | 19.912055 |
| 21 | 0.732640 | 19.936157 |
| 22 | 0.750892 | 20.432823 |
| 23 | 0.751952 | 20.461656 |
| 24 | 0.752003 | 20.463045 |
| 25 | 0.753394 | 20.500904 |
| 26 | 0.753514 | 20.504148 |
| 27 | 0.771860 | 21.003385 |
| 28 | 0.775677 | 21.107235 |
| 29 | 0.783848 | 21.329602 |
| 30 | 0.784732 | 21.353647 |
| 31 | 0.787260 | 21.422438 |
| 32 | 0.789445 | 21.481904 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -431.018467 | 13.998010 | 0.813085 | -419.636901 |
| 2 | -431.017625 | 13.997579 | 0.813043 | -419.636993 |
| 3 | -315.693900 | 10.404585 | 0.851571 | -306.833656 |
| 4 | -41.991033 | 4.422543 | 0.523457 | -39.676024 |
| 5 | -39.014758 | 3.547009 | 0.397683 | -37.604173 |
| 6 | -30.531335 | 1.699902 | 0.909817 | -28.984736 |
| 7 | -27.591879 | 1.178825 | 0.922849 | -26.504001 |
| 8 | -26.627986 | 1.114260 | 0.926971 | -25.595099 |
| 9 | -24.448990 | 0.853608 | 0.933649 | -23.652020 |
| 10 | -22.716801 | 0.564037 | 0.940864 | -22.186118 |
| 11 | -21.718981 | 0.953464 | 0.918016 | -20.843686 |
| 12 | -17.591920 | 0.648444 | 0.931332 | -16.988004 |
| 13 | -2.904117 | -0.301010 | 0.990552 | -3.202282 |
| 14 | -2.376399 | -0.244206 | 0.992348 | -2.618737 |
| 15 | -2.263709 | -0.242091 | 0.992096 | -2.503886 |
| 16 | -2.175838 | -1.135966 | 0.957192 | -3.263175 |
| 17 | -1.305283 | -0.160399 | 0.994846 | -1.464855 |
| 18 | -1.267577 | -0.151429 | 0.995162 | -1.418273 |
| 19 | -1.184476 | -0.376473 | 0.988947 | -1.556789 |
| 20 | -0.506464 | -0.226956 | 0.993428 | -0.731929 |
| 21 | -0.028695 | -0.272620 | 0.991827 | -0.299087 |
| 22 | 0.396393 | -0.383253 | 0.988192 | 0.017665 |
| 23 | 0.648802 | -0.262112 | 0.990755 | 0.389114 |
| 24 | 0.758202 | -0.413960 | 0.986961 | 0.349640 |
| 25 | 1.196044 | -0.287151 | 0.990529 | 0.911613 |
| 26 | 1.456274 | -0.426501 | 0.987510 | 1.035100 |
| 27 | 1.506147 | -0.483472 | 0.982212 | 1.031275 |
| 28 | 1.986397 | -0.422880 | 0.986406 | 1.569266 |
| 29 | 2.017255 | -0.449725 | 0.985768 | 1.573930 |
| 30 | 3.277982 | -0.650772 | 0.979997 | 2.640228 |
| 31 | 3.661709 | -0.638474 | 0.981202 | 3.035236 |
| 32 | 4.045776 | -0.525377 | 0.984170 | 3.528716 |
| 33 | 4.264877 | -0.342025 | 0.989427 | 3.926468 |
| 34 | 4.281541 | -0.563201 | 0.983747 | 3.727494 |
| 35 | 5.493784 | -0.807633 | 0.975256 | 4.706134 |
| 36 | 5.622553 | -0.539584 | 0.982478 | 5.092423 |
| 37 | 5.780882 | -0.845424 | 0.975068 | 4.956535 |
| 38 | 6.409942 | -0.558443 | 0.982767 | 5.861123 |
| 39 | 7.421420 | -0.771032 | 0.976523 | 6.668490 |
| 40 | 8.170288 | -0.653811 | 0.979411 | 7.529938 |
| 41 | 8.610408 | -0.617989 | 0.980151 | 8.004685 |
| 42 | 8.715963 | -0.798194 | 0.974233 | 7.938336 |
| 43 | 8.921550 | -0.589340 | 0.979029 | 8.344569 |
| 44 | 9.454444 | -0.918338 | 0.968467 | 8.565064 |
| 45 | 9.532242 | -0.737694 | 0.976871 | 8.811610 |
| 46 | 10.364289 | -0.756427 | 0.976337 | 9.625762 |
| 47 | 11.273772 | -0.850088 | 0.973956 | 10.445824 |
| 48 | 11.656786 | -0.859920 | 0.970914 | 10.821878 |
| 49 | 11.829404 | -0.607401 | 0.978949 | 11.234790 |
| 50 | 11.952520 | -0.966162 | 0.954814 | 11.030015 |
| 51 | 11.994707 | -1.020126 | 0.968295 | 11.006924 |
| 52 | 12.083261 | -0.994279 | 0.966848 | 11.121944 |
| 53 | 12.704108 | -1.725932 | 0.948258 | 11.067480 |
| 54 | 12.843825 | -0.890782 | 0.936635 | 12.009487 |
| 55 | 13.206901 | -0.845531 | 0.942400 | 12.410073 |
| 56 | 13.332371 | -0.788902 | 0.967806 | 12.568867 |
| 57 | 15.302177 | -1.186775 | 0.954309 | 14.169627 |
| 58 | 15.664298 | -1.091421 | 0.913138 | 14.667680 |
| 59 | 16.360400 | -1.234848 | 0.930227 | 15.211712 |
| 60 | 18.069733 | -1.060397 | 0.809044 | 17.211825 |
| 61 | 18.741115 | -1.046621 | 0.750669 | 17.955449 |
| 62 | 20.074586 | -1.726729 | 0.607317 | 19.025914 |
| 63 | 20.216452 | -1.145540 | 0.735104 | 19.374362 |
| 64 | 20.403068 | -1.133606 | 0.805083 | 19.490421 |
| 65 | 21.108478 | -2.370363 | 0.465116 | 20.005984 |
| 66 | 21.340815 | -1.299627 | 0.741013 | 20.377775 |
| 67 | 21.595482 | -0.956309 | 0.628053 | 20.994869 |
| 68 | 22.629125 | -1.477635 | 0.739809 | 21.535957 |
| 69 | 23.237593 | -2.051639 | 0.469737 | 22.273861 |
| 70 | 24.211893 | -1.406605 | 0.674005 | 23.263835 |
| 71 | 29.265892 | -1.591707 | 0.494424 | 28.478914 |
| 72 | 29.559146 | -2.105034 | 0.378933 | 28.761479 |
| 73 | 30.479992 | -2.253314 | 0.443086 | 29.481580 |
| 74 | 32.544728 | -2.607771 | 0.362235 | 31.600102 |
| 75 | 33.528440 | -2.915506 | 0.292681 | 32.675127 |
| 76 | 34.144749 | -2.557200 | 0.244632 | 33.519175 |
| 77 | 35.629446 | -3.214036 | 0.279226 | 34.732005 |
| 78 | 36.078117 | -2.810369 | 0.317273 | 35.186462 |
| 79 | 37.275570 | -1.826525 | 0.180908 | 36.945137 |
| 80 | 38.856676 | -2.420593 | 0.228486 | 38.303604 |
| 81 | 40.858846 | -2.580952 | 0.234162 | 40.254484 |
| 82 | 42.449542 | -2.304523 | 0.149997 | 42.103869 |
| 83 | 45.553359 | -2.471725 | 0.182643 | 45.101915 |
| 84 | 46.749189 | -2.866560 | 0.187737 | 46.211031 |
| 85 | 47.947688 | -2.544834 | 0.173137 | 47.507084 |
| 86 | 48.339448 | -2.170572 | 0.197068 | 47.911697 |
| 87 | 48.720972 | -1.901648 | 0.158131 | 48.420263 |
| 88 | 50.865292 | -2.814422 | 0.177613 | 50.365414 |
| 89 | 50.968884 | -2.256002 | 0.142902 | 50.646498 |
| 90 | 52.190723 | -2.409929 | 0.143994 | 51.843708 |
| 91 | 53.546858 | -2.108314 | 0.186846 | 53.152927 |
| 92 | 55.968617 | -2.699169 | 0.118121 | 55.649790 |
| 93 | 56.100374 | -2.056403 | 0.206299 | 55.676140 |
| 94 | 56.483561 | -2.711606 | 0.117026 | 56.166234 |
| 95 | 57.321167 | -2.475971 | 0.117012 | 57.031448 |
| 96 | 57.944508 | -2.649893 | 0.142248 | 57.567566 |
| 97 | 58.753270 | -1.711973 | 0.116068 | 58.554565 |
| 98 | 58.946997 | -2.739160 | 0.126009 | 58.601837 |
| 99 | 61.374573 | -3.004898 | 0.093280 | 61.094277 |
| 100 | 62.759672 | -2.131541 | 0.167839 | 62.401917 |
| 101 | 64.444819 | -2.359944 | 0.108758 | 64.188156 |
| 102 | 64.931801 | -2.021842 | 0.136287 | 64.656250 |
| 103 | 67.448995 | -2.406181 | 0.131162 | 67.133395 |
| 104 | 67.885901 | -2.356822 | 0.158602 | 67.512105 |
| 105 | 70.524255 | -3.278946 | 0.092831 | 70.219868 |
| 106 | 71.436140 | -2.482776 | 0.125692 | 71.124074 |
| 107 | 72.358380 | -2.987644 | 0.107027 | 72.038621 |
| 108 | 73.632655 | -2.617750 | 0.097662 | 73.376999 |
| 109 | 78.615398 | -3.166433 | 0.102355 | 78.291298 |
| 110 | 79.743599 | -2.969659 | 0.121452 | 79.382929 |
| 111 | 80.748342 | -2.043571 | 0.095496 | 80.553189 |
| 112 | 85.771470 | -2.973105 | 0.093854 | 85.492433 |
| 113 | 86.469081 | -3.301827 | 0.082427 | 86.196923 |
| 114 | 91.250213 | -3.447319 | 0.068762 | 91.013168 |
| 115 | 100.640285 | -3.381455 | 0.053244 | 100.460244 |
| 116 | 105.664225 | -2.827473 | 0.061225 | 105.491111 |
| 117 | 110.804661 | -1.196510 | 0.052498 | 110.741847 |
| 118 | 137.858011 | -0.378441 | 0.136276 | 137.806439 |
| 119 | 233.807426 | -0.722017 | 0.404495 | 233.515374 |
| 120 | 250.202043 | -5.812537 | 0.134499 | 249.420263 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -16.988004
G0W0 LUMO energy (eV): -3.202282
G0W0 HOMO-LUMO gap (eV): 13.785721
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.6041168514
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.6041168514
Tr@RPA@G0W0 total energy = -150.0983110850
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.281503 | 7.660084 |
| 2 | 0.323710 | 8.808602 |
| 3 | 0.355194 | 9.665315 |
| 4 | 0.362497 | 9.864058 |
| 5 | 0.394339 | 10.730521 |
| 6 | 0.412467 | 11.223807 |
| 7 | 0.412856 | 11.234384 |
| 8 | 0.416557 | 11.335080 |
| 9 | 0.418695 | 11.393282 |
| 10 | 0.420362 | 11.438621 |
| 11 | 0.448023 | 12.191317 |
| 12 | 0.453909 | 12.351497 |
| 13 | 0.470266 | 12.796593 |
| 14 | 0.471329 | 12.825503 |
| 15 | 0.475340 | 12.934665 |
| 16 | 0.480855 | 13.084740 |
| 17 | 0.482126 | 13.119330 |
| 18 | 0.494617 | 13.459208 |
| 19 | 0.497389 | 13.534634 |
| 20 | 0.506077 | 13.771055 |
| 21 | 0.509400 | 13.861469 |
| 22 | 0.516981 | 14.067764 |
| 23 | 0.519862 | 14.146161 |
| 24 | 0.525794 | 14.307586 |
| 25 | 0.534097 | 14.533516 |
| 26 | 0.539274 | 14.674396 |
| 27 | 0.539287 | 14.674743 |
| 28 | 0.543375 | 14.785983 |
| 29 | 0.545058 | 14.831783 |
| 30 | 0.546362 | 14.867271 |
| 31 | 0.553988 | 15.074790 |
| 32 | 0.561629 | 15.282710 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.660084 eV
--------------------------------
12 -> 16 = -0.683869
12 -> 19 = -0.163203
--------------------------------
Excitation n. 2: 8.808602 eV
--------------------------------
12 -> 13 = 0.646644
12 -> 20 = -0.123568
12 -> 22 = -0.185889
12 -> 24 = 0.106030
12 -> 26 = 0.072079
--------------------------------
Excitation n. 3: 9.665315 eV
--------------------------------
12 -> 14 = -0.633270
12 -> 17 = -0.072002
12 -> 22 = -0.147239
12 -> 24 = -0.203812
12 -> 29 = 0.095612
12 -> 31 = -0.072850
--------------------------------
Excitation n. 4: 9.864058 eV
--------------------------------
11 -> 13 = -0.116072
12 -> 15 = -0.627460
12 -> 21 = 0.230745
12 -> 25 = -0.143756
12 -> 30 = -0.086020
--------------------------------
Excitation n. 5: 10.730521 eV
--------------------------------
12 -> 16 = 0.157464
12 -> 19 = -0.676560
12 -> 27 = -0.092485
--------------------------------
Excitation n. 6: 11.223807 eV
--------------------------------
10 -> 16 = -0.452362
10 -> 19 = -0.087439
10 -> 27 = 0.078091
11 -> 14 = -0.114084
12 -> 18 = -0.439166
12 -> 28 = 0.229342
--------------------------------
Excitation n. 7: 11.234384 eV
--------------------------------
11 -> 15 = -0.082485
12 -> 14 = -0.098272
12 -> 17 = 0.595353
12 -> 26 = 0.283984
12 -> 29 = -0.158159
12 -> 37 = 0.082716
--------------------------------
Excitation n. 8: 11.335080 eV
--------------------------------
10 -> 16 = 0.503815
10 -> 19 = 0.094782
10 -> 27 = -0.085352
11 -> 14 = -0.075640
12 -> 18 = -0.418994
12 -> 28 = 0.191729
--------------------------------
Excitation n. 9: 11.393282 eV
--------------------------------
12 -> 20 = -0.556636
12 -> 22 = 0.190467
12 -> 24 = -0.249182
12 -> 26 = -0.177930
12 -> 29 = -0.084412
12 -> 31 = 0.142454
12 -> 34 = 0.151878
--------------------------------
Excitation n. 10: 11.438621 eV
--------------------------------
11 -> 16 = -0.684442
11 -> 19 = -0.104980
11 -> 27 = 0.071227
12 -> 23 = 0.076372
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 13.785721 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 7.660084 7.506608 -0.153476 1.018682
2 8.808602 8.729373 -0.079229 1.008103
3 9.665315 9.596317 -0.068997 1.006319
4 9.864058 9.780629 -0.083430 1.008655
5 10.730521 10.700977 -0.029544 1.003574
6 11.223807 11.028543 -0.195264 1.017690
7 11.234384 11.168794 -0.065590 1.006314
8 11.335080 11.136446 -0.198634 1.018347
9 11.393282 11.327125 -0.066157 1.006511
10 11.438621 11.223662 -0.214959 1.026135
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.198159 | 5.392184 |
| 2 | 0.313245 | 8.523829 |
| 3 | 0.316800 | 8.620565 |
| 4 | 0.349514 | 9.510772 |
| 5 | 0.350970 | 9.550388 |
| 6 | 0.379976 | 10.339672 |
| 7 | 0.385453 | 10.488701 |
| 8 | 0.404030 | 10.994216 |
| 9 | 0.407404 | 11.086038 |
| 10 | 0.409173 | 11.134157 |
| 11 | 0.441923 | 12.025342 |
| 12 | 0.448664 | 12.208756 |
| 13 | 0.449223 | 12.223978 |
| 14 | 0.458566 | 12.478203 |
| 15 | 0.459913 | 12.514869 |
| 16 | 0.462220 | 12.577653 |
| 17 | 0.476837 | 12.975388 |
| 18 | 0.488255 | 13.286100 |
| 19 | 0.489247 | 13.313077 |
| 20 | 0.489492 | 13.319746 |
| 21 | 0.493329 | 13.424172 |
| 22 | 0.506207 | 13.774600 |
| 23 | 0.507515 | 13.810193 |
| 24 | 0.513237 | 13.965881 |
| 25 | 0.515928 | 14.039119 |
| 26 | 0.518294 | 14.103485 |
| 27 | 0.520079 | 14.152073 |
| 28 | 0.525072 | 14.287930 |
| 29 | 0.530947 | 14.447797 |
| 30 | 0.538840 | 14.662577 |
| 31 | 0.540968 | 14.720502 |
| 32 | 0.550357 | 14.975974 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 5.392184 eV
--------------------------------
12 -> 16 = -0.679692
12 -> 19 = -0.123545
12 -> 27 = 0.149397
--------------------------------
Excitation n. 2: 8.523829 eV
--------------------------------
11 -> 15 = 0.079298
12 -> 13 = 0.627905
12 -> 20 = -0.128344
12 -> 22 = -0.199603
12 -> 24 = 0.131134
--------------------------------
Excitation n. 3: 8.620565 eV
--------------------------------
11 -> 16 = -0.670928
11 -> 19 = -0.140055
11 -> 27 = 0.149426
--------------------------------
Excitation n. 4: 9.510772 eV
--------------------------------
11 -> 13 = 0.145208
12 -> 15 = 0.593692
12 -> 21 = -0.251773
12 -> 25 = 0.162280
12 -> 30 = 0.116774
--------------------------------
Excitation n. 5: 9.550388 eV
--------------------------------
12 -> 14 = 0.620467
12 -> 17 = 0.084434
12 -> 22 = 0.152527
12 -> 24 = 0.210583
12 -> 29 = -0.111276
12 -> 31 = 0.076764
--------------------------------
Excitation n. 6: 10.339672 eV
--------------------------------
7 -> 16 = 0.097158
10 -> 16 = -0.669925
10 -> 19 = -0.130803
10 -> 27 = 0.121038
--------------------------------
Excitation n. 7: 10.488701 eV
--------------------------------
12 -> 16 = 0.086576
12 -> 19 = -0.672317
12 -> 27 = -0.159827
--------------------------------
Excitation n. 8: 10.994216 eV
--------------------------------
11 -> 15 = 0.081465
12 -> 14 = 0.090783
12 -> 17 = -0.411239
12 -> 20 = 0.393917
12 -> 22 = -0.129228
12 -> 24 = 0.219203
12 -> 29 = 0.207491
12 -> 31 = -0.100790
12 -> 34 = -0.125526
12 -> 37 = -0.076467
--------------------------------
Excitation n. 9: 11.086038 eV
--------------------------------
11 -> 14 = -0.155562
11 -> 24 = -0.072395
12 -> 18 = -0.568288
12 -> 28 = 0.323713
12 -> 30 = -0.090569
12 -> 40 = 0.086209
--------------------------------
Excitation n. 10: 11.134157 eV
--------------------------------
12 -> 17 = 0.403064
12 -> 20 = 0.343560
12 -> 22 = -0.140691
12 -> 24 = 0.155651
12 -> 26 = 0.336098
12 -> 31 = -0.112771
12 -> 34 = -0.133429
12 -> 37 = 0.087369
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 13.785721 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 5.392184 5.104649 -0.287535 1.021419
2 8.523829 8.403380 -0.120449 1.010074
3 8.620565 8.198163 -0.422403 1.030268
4 9.510772 9.370956 -0.139815 1.011600
5 9.550388 9.461205 -0.089183 1.007343
6 10.339672 9.957959 -0.381713 1.028046
7 10.488701 10.430799 -0.057902 1.005284
8 10.994216 10.893260 -0.100956 1.008257
9 11.086038 10.946586 -0.139452 1.012039
10 11.134157 11.038172 -0.095985 1.007657
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.4798683718
Tr@BSE@G0W0 correlation energy (triplet) = -0.1117082672
Tr@BSE@G0W0 correlation energy = -0.5915766390
Tr@BSE@G0W0 total energy = -150.0857708726
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 2161.089 seconds
Total CPU time for QuAcK = 2265.497 seconds
Reference in New Issue Copy Permalink