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BSEdyn/Data/butadiene_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 10
----------------------
----------------------
Number of spin-up electron 15
Number of spin-down electron 15
Total number of electron 30
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 1.1465624400 0.0000000000 0.7546882000
Atom n. 2
Z = 6.0000000000
Atom coordinates: -1.1465624400 0.0000000000 -0.7546882000
Atom n. 3
Z = 6.0000000000
Atom coordinates: 3.4813264700 0.0000000000 -0.2248280500
Atom n. 4
Z = 6.0000000000
Atom coordinates: -3.4813264700 0.0000000000 0.2248280500
Atom n. 5
Z = 1.0000000000
Atom coordinates: 0.9077097800 0.0000000000 2.7888392500
Atom n. 6
Z = 1.0000000000
Atom coordinates: -0.9077097800 0.0000000000 -2.7888392500
Atom n. 7
Z = 1.0000000000
Atom coordinates: 3.7752581400 0.0000000000 -2.2489547000
Atom n. 8
Z = 1.0000000000
Atom coordinates: -3.7752581400 0.0000000000 2.2489547000
Atom n. 9
Z = 1.0000000000
Atom coordinates: 5.1366496700 0.0000000000 0.9686189000
Atom n. 10
Z = 1.0000000000
Atom coordinates: -5.1366496700 0.0000000000 -0.9686189000
------------------
Nuclear repulsion energy = 103.8878101913
------------------
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
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. 3
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. 4
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. 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
------------------
Atom n. 9
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. 10
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 66
------------------
------------------
Number of basis functions 154
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C 0.606735 0.000000 0.399364
2 6 C -0.606735 0.000000 -0.399364
3 6 C 1.842239 0.000000 -0.118974
4 6 C -1.842239 0.000000 0.118974
5 1 H 0.480339 0.000000 1.475790
6 1 H -0.480339 0.000000 -1.475790
7 1 H 1.997781 0.000000 -1.190096
8 1 H -1.997781 0.000000 1.190096
9 1 H 2.718198 0.000000 0.512571
10 1 H -2.718198 0.000000 -0.512571
-----------------------------------------------------------------------
Nuclear repulsion :
103.887802666
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 1.1466 0.0000 0.7547 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 1.1466 0.0000 0.7547 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 1.1466 0.0000 0.7547 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S -1.1466 0.0000 -0.7547 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
-----------------------------------------------------------------------
30-38 P -1.1466 0.0000 -0.7547 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
-----------------------------------------------------------------------
39-50 D -1.1466 0.0000 -0.7547 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
51-54 S 3.4813 0.0000 -0.2248 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
-----------------------------------------------------------------------
55-63 P 3.4813 0.0000 -0.2248 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
-----------------------------------------------------------------------
64-75 D 3.4813 0.0000 -0.2248 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
76-79 S -3.4813 0.0000 0.2248 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
-----------------------------------------------------------------------
80-88 P -3.4813 0.0000 0.2248 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
-----------------------------------------------------------------------
89-100D -3.4813 0.0000 0.2248 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
101-103S 0.9077 0.0000 2.7888 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
-----------------------------------------------------------------------
104-109P 0.9077 0.0000 2.7888 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
110-112S -0.9077 0.0000 -2.7888 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
-----------------------------------------------------------------------
113-118P -0.9077 0.0000 -2.7888 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
119-121S 3.7753 0.0000 -2.2490 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
-----------------------------------------------------------------------
122-127P 3.7753 0.0000 -2.2490 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
128-130S -3.7753 0.0000 2.2490 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
-----------------------------------------------------------------------
131-136P -3.7753 0.0000 2.2490 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
137-139S 5.1367 0.0000 0.9686 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
-----------------------------------------------------------------------
140-145P 5.1367 0.0000 0.9686 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
146-148S -5.1367 0.0000 -0.9686 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
-----------------------------------------------------------------------
149-154P -5.1367 0.0000 -0.9686 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
2166 significant shell pairs computed in 0.180871 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
79
82
85
88
94
100
101
102
103
106
109
110
111
112
115
118
119
120
121
124
127
128
129
130
133
136
137
138
139
142
145
146
147
148
151
Computed ERIs in 84.624494 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 47.972 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -88.9183376749 | 0.705733 | 0.011456 |
| 2 | -189.3782429817 | 0.786360 | 0.096072 |
| 3 | -153.2065319599 | 0.439665 | 0.223967 |
| 4 | -154.4045535219 | 0.279757 | 0.252930 |
| 5 | -154.1925050919 | 0.286113 | 0.249620 |
| 6 | -158.8432714107 | 0.287529 | 0.383318 |
| 7 | -154.5475452407 | 0.025190 | 0.354386 |
| 8 | -154.9164538759 | 0.004711 | 0.360623 |
| 9 | -154.9457060758 | 0.000962 | 0.360696 |
| 10 | -154.9424120979 | 0.000233 | 0.360863 |
| 11 | -154.9410121266 | 0.000045 | 0.360927 |
| 12 | -154.9405716529 | 0.000012 | 0.360920 |
| 13 | -154.9407031928 | 0.000005 | 0.360923 |
| 14 | -154.9406778504 | 0.000002 | 0.360922 |
| 15 | -154.9406735579 | 0.000001 | 0.360921 |
| 16 | -154.9406777830 | 0.000000 | 0.360921 |
| 17 | -154.9406756752 | 0.000000 | 0.360921 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -413.0399347801
Kinetic energy = 154.6741249927
Potential energy = -567.7140597728
-----------------------------------------
Two-electron energy = 154.2114489136
Coulomb energy = 177.0288187867
Exchange energy = -22.8173698732
-----------------------------------------
Electronic energy = -258.8284858665
Nuclear repulsion = 103.8878101913
Hartree-Fock energy = -154.9406756752
-----------------------------------------
HF HOMO energy (eV) = -8.789367
HF LUMO energy (eV) = 1.031801
HF HOMO-LUMO gap (eV) = 9.821168
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 -0.70607614 0.70559416 -0.05964457 -0.06643064 -0.01911649
2 -0.00924811 0.00893623 -0.00044627 -0.00043130 0.51358991
3 0.00425616 -0.00857992 0.00304964 -0.01100038 -0.01611297
4 0.01051114 -0.02310919 0.00067521 -0.00294966 -0.09325397
5 0.00051183 0.00000666 0.00042152 0.00034120 -0.00622695
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00027290 0.00010715 -0.00016149 -0.00017271 -0.08177986
8 0.00051054 0.01716785 0.00277485 0.00622201 -0.03772079
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00132343 0.00339084 -0.00224997 0.00129589 -0.01135377
11 0.00351203 0.00156141 -0.00061681 0.00702138 -0.02921060
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00210523 0.00481057 0.00007916 0.00146772 -0.01103476
14 0.00081320 -0.00088137 0.00032756 0.00010448 0.02088897
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00004463 -0.00008194 -0.00013790 -0.00012243 0.00311355
17 0.00135817 -0.00134870 0.00015580 0.00017150 -0.00975137
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00123874 -0.00097946 -0.00007325 0.00003792 -0.00103722
20 0.00059648 0.00211224 -0.00053521 -0.00202845 0.03384776
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2 -0.01947802 0.00116807 0.04946637 0.00341561 0.03615454
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63 -0.34012818 0.83974119 1.35629748 -2.89992578 1.55254887
64 0.00870277 0.00309683 -0.00051897 -0.00084671 0.00487466
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66 0.00132560 -0.00138875 -0.00200942 -0.00035533 -0.00614598
67 -0.00101964 0.00051481 0.00286964 0.00053043 0.00162340
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79 -5.03911594 -5.23986511 -5.47044932 -0.64952528 3.73985779
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92 -0.00101964 -0.00051481 -0.00286964 0.00053043 0.00162340
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103 1.36241401 1.14306693 -2.39189238 -1.15132713 -5.82324832
104 0.00124830 -0.00025962 0.00246121 0.00252208 -0.00116510
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00350660 -0.00150714 -0.00676177 -0.00062517 -0.00357483
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113 -0.00124830 -0.00025962 0.00246121 -0.00252208 0.00116510
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119 -0.02197841 -0.01231136 -0.01300030 0.01373989 0.00041910
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128 -0.02197841 0.01231136 0.01300030 0.01373989 0.00041910
129 0.89359314 -0.21078318 -0.15088814 -1.02652762 0.41103758
130 0.49850939 -2.05025816 -2.62543469 -3.97109324 4.09849835
131 -0.00067005 -0.00086371 0.00184722 0.00466887 -0.00032244
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133 0.00453222 -0.00497567 -0.00085046 -0.00006093 0.00051261
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140 0.00271019 0.00467384 -0.00060420 0.00078291 0.00304318
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147 1.23844680 -0.94707933 0.90848385 0.95204624 -0.17682112
148 1.09820028 -3.15665200 0.48940707 4.74098750 1.20871533
149 -0.00271019 0.00467384 -0.00060420 -0.00078291 -0.00304318
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151 -0.00409261 0.00185038 0.00071192 0.00108910 -0.00064076
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105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.40064502 -0.17760271 -0.12646209 -0.98175140 0.69035333
107 0.08497528 -0.08979971 0.18889143 -0.04904624 -0.00131378
108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
109 0.57298380 -0.05131533 1.32145112 1.35003086 -0.03108720
110 -0.66626868 0.48612386 0.11868069 -2.27779741 -1.86452135
111 -1.66246336 -0.15181486 5.12392262 4.69039753 -0.14230713
112 -0.35575904 0.16101465 0.69261447 0.16482195 -0.30385542
113 0.35209957 -0.41544778 0.40582926 -0.08074802 0.21365952
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
115 -0.40064502 0.17760271 -0.12646209 -0.98175140 -0.69035333
116 -0.08497528 0.08979971 0.18889143 -0.04904624 0.00131378
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
118 -0.57298380 0.05131533 1.32145112 1.35003086 0.03108720
119 -0.02377371 -2.28239200 -2.50396788 -0.36513224 -0.36642755
120 3.50137648 -0.63881518 0.50461323 4.53820617 -2.68802067
121 0.66359313 -0.54017157 -0.71413939 0.59110393 -0.10791486
122 0.24050291 0.11837463 0.02122017 0.32096965 -0.30678504
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 -0.24094945 -0.93216774 -0.93549702 -0.26567091 -0.11220779
125 -0.21859004 0.00385425 0.05748183 -0.29991591 0.45485560
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
127 0.75152469 -0.10204609 0.37866218 1.25635352 -0.68822692
128 -0.02377371 -2.28239200 2.50396788 0.36513224 -0.36642755
129 3.50137648 -0.63881518 -0.50461322 -4.53820616 -2.68802067
130 0.66359313 -0.54017157 0.71413939 -0.59110393 -0.10791486
131 -0.24050291 -0.11837463 0.02122017 0.32096965 0.30678504
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 0.24094945 0.93216774 -0.93549702 -0.26567091 0.11220779
134 0.21859004 -0.00385425 0.05748183 -0.29991591 -0.45485560
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 -0.75152469 0.10204609 0.37866218 1.25635352 0.68822692
137 -1.62251010 0.16479566 0.39343902 -1.84296729 1.93679639
138 0.59261941 4.44529088 5.70527006 3.44551100 -0.91902779
139 -0.27863876 0.41516958 0.98890203 0.35132515 0.27851024
140 0.83822420 0.33353773 0.22915667 0.62280795 -0.52867269
141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
142 0.57584287 -0.20306307 -0.28750731 0.47110073 -0.47273257
143 -0.44927817 -1.00540892 -1.43399164 -0.89715045 0.20700765
144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
145 0.07235965 -0.58473243 -0.70520879 -0.50183116 0.17686520
146 -1.62251010 0.16479566 -0.39343902 1.84296729 1.93679639
147 0.59261941 4.44529088 -5.70527006 -3.44551100 -0.91902779
148 -0.27863876 0.41516958 -0.98890203 -0.35132515 0.27851024
149 -0.83822420 -0.33353773 0.22915667 0.62280795 0.52867269
150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
151 -0.57584287 0.20306307 -0.28750731 0.47110073 0.47273257
152 0.44927817 1.00540892 -1.43399164 -0.89715045 -0.20700765
153 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
154 -0.07235965 0.58473243 -0.70520879 -0.50183116 -0.17686520
151 152 153 154
1 0.92591093 -2.07733446 0.05310166 -2.56289441
2 2.47709116 -5.69942584 0.17106016 -7.20511920
3 10.00417371 12.90588711 -0.78904193 7.59042123
4 -8.27420044 13.26205708 -11.73423511 38.53532867
5 -0.12970187 -0.23094124 -0.21421811 -0.05073354
6 0.00000000 0.00000000 0.00000000 0.00000000
7 0.11361676 0.08009615 0.06796024 0.10704975
8 8.10583778 5.34118462 1.74994682 -21.83031353
9 0.00000000 0.00000000 0.00000000 0.00000000
10 -3.55660264 -4.40413372 -1.49843047 -6.21527412
11 -4.80155437 4.01686453 10.48828288 -0.58948739
12 0.00000000 0.00000000 0.00000000 0.00000000
13 2.77822446 -2.78189499 4.07076383 -8.43457530
14 0.38762432 -1.60950894 -0.25044855 -1.87047676
15 0.00000000 0.00000000 0.00000000 0.00000000
16 0.01638135 0.33530511 0.23053729 -0.12055505
17 0.85429229 -1.66048724 0.12803950 -1.87627592
18 0.00000000 0.00000000 0.00000000 0.00000000
19 0.88926748 -1.57579451 -0.07086966 -1.82427296
20 3.80726970 -2.79680485 0.26733072 -6.35376585
21 0.00000000 0.00000000 0.00000000 0.00000000
22 -1.35999625 -1.25768986 -0.64324256 6.63563419
23 1.10565598 -2.74364204 -0.55491258 -4.85685888
24 0.00000000 0.00000000 0.00000000 0.00000000
25 2.72864757 -3.10445654 -0.47164151 -4.84077490
26 0.92591093 -2.07733445 -0.05310166 2.56289441
27 2.47709116 -5.69942584 -0.17106016 7.20511920
28 10.00417371 12.90588714 0.78904189 -7.59042125
29 -8.27420044 13.26205710 11.73423510 -38.53532868
30 0.12970187 0.23094124 -0.21421811 -0.05073354
31 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.11361676 -0.08009615 0.06796024 0.10704975
33 -8.10583777 -5.34118464 1.74994684 -21.83031351
34 0.00000000 0.00000000 0.00000000 0.00000000
35 3.55660264 4.40413372 -1.49843048 -6.21527413
36 4.80155437 -4.01686453 10.48828288 -0.58948738
37 0.00000000 0.00000000 0.00000000 0.00000000
38 -2.77822446 2.78189500 4.07076383 -8.43457530
39 0.38762432 -1.60950894 0.25044856 1.87047676
40 0.00000000 0.00000000 0.00000000 0.00000000
41 0.01638135 0.33530511 -0.23053729 0.12055505
42 0.85429229 -1.66048724 -0.12803950 1.87627592
43 0.00000000 0.00000000 0.00000000 0.00000000
44 0.88926748 -1.57579451 0.07086966 1.82427296
45 3.80726970 -2.79680484 -0.26733073 6.35376585
46 0.00000000 0.00000000 0.00000000 0.00000000
47 -1.35999624 -1.25768986 0.64324256 -6.63563419
48 1.10565598 -2.74364203 0.55491258 4.85685888
49 0.00000000 0.00000000 0.00000000 0.00000000
50 2.72864757 -3.10445654 0.47164151 4.84077490
51 1.93378328 1.03110558 2.31354759 0.00415656
52 5.20139809 2.86175882 6.32334931 -0.00226964
53 -11.06726993 -10.35871931 -0.65793591 17.83402540
54 7.84811949 -13.14728592 -14.09570529 -18.35947566
55 -0.01066672 -0.29437758 -0.13671363 -0.07589417
56 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.04203589 0.07442350 0.07640829 0.02517979
58 10.04326849 4.92878862 3.86101086 -8.75733646
59 0.00000000 0.00000000 0.00000000 0.00000000
60 -3.08095327 -1.41616905 -0.94571637 5.00151434
61 -0.78048499 2.89629735 3.66930128 4.26545900
62 0.00000000 0.00000000 0.00000000 0.00000000
63 1.35504174 -1.40873176 -2.51247843 1.11443688
64 1.30391494 1.02848102 1.90709170 0.31543346
65 0.00000000 0.00000000 0.00000000 0.00000000
66 0.02214070 -0.23712004 0.07514664 -0.25189257
67 1.65964947 0.76784048 1.77309860 -0.06565010
68 0.00000000 0.00000000 0.00000000 0.00000000
69 1.71627253 0.66720529 1.83845929 0.04065851
70 1.94024943 0.23420891 4.69957020 1.63628812
71 0.00000000 0.00000000 0.00000000 0.00000000
72 1.29704956 0.73305463 0.45636546 -1.53797682
73 2.72983695 1.70432888 4.22357124 1.20224841
74 0.00000000 0.00000000 0.00000000 0.00000000
75 4.04816417 1.82812801 5.75001943 0.11869436
76 1.93378328 1.03110558 -2.31354760 -0.00415656
77 5.20139809 2.86175882 -6.32334932 0.00226964
78 -11.06726993 -10.35871935 0.65793595 -17.83402537
79 7.84811949 -13.14728592 14.09570529 18.35947566
80 0.01066672 0.29437758 -0.13671363 -0.07589417
81 0.00000000 0.00000000 0.00000000 0.00000000
82 0.04203589 -0.07442350 0.07640829 0.02517979
83 -10.04326849 -4.92878864 3.86101088 -8.75733645
84 0.00000000 0.00000000 0.00000000 0.00000000
85 3.08095327 1.41616905 -0.94571638 5.00151434
86 0.78048499 -2.89629735 3.66930128 4.26545900
87 0.00000000 0.00000000 0.00000000 0.00000000
88 -1.35504174 1.40873176 -2.51247843 1.11443688
89 1.30391494 1.02848102 -1.90709170 -0.31543346
90 0.00000000 0.00000000 0.00000000 0.00000000
91 0.02214070 -0.23712004 -0.07514664 0.25189257
92 1.65964947 0.76784048 -1.77309860 0.06565010
93 0.00000000 0.00000000 0.00000000 0.00000000
94 1.71627253 0.66720529 -1.83845929 -0.04065851
95 1.94024943 0.23420890 -4.69957019 -1.63628812
96 0.00000000 0.00000000 0.00000000 0.00000000
97 1.29704956 0.73305464 -0.45636547 1.53797682
98 2.72983695 1.70432888 -4.22357124 -1.20224841
99 0.00000000 0.00000000 0.00000000 0.00000000
100 4.04816417 1.82812800 -5.75001943 -0.11869436
101 -0.33360644 0.30784519 0.02811006 -0.02579747
102 -2.09704566 4.75511937 2.67041656 7.87725243
103 -1.20847710 1.43974496 -2.42471409 3.73449071
104 -0.02073299 -0.05497684 -0.04575904 0.03784014
105 0.00000000 0.00000000 0.00000000 0.00000000
106 0.14195028 -0.21393693 -0.03738000 -0.08598321
107 -0.16250764 0.09028173 -0.06257115 -0.75244298
108 0.00000000 0.00000000 0.00000000 0.00000000
109 0.40350009 -1.14412641 -0.90017761 -1.92695945
110 -0.33360644 0.30784519 -0.02811006 0.02579747
111 -2.09704566 4.75511936 -2.67041656 -7.87725243
112 -1.20847710 1.43974496 2.42471409 -3.73449071
113 0.02073299 0.05497684 -0.04575904 0.03784014
114 0.00000000 0.00000000 0.00000000 0.00000000
115 -0.14195028 0.21393693 -0.03738000 -0.08598321
116 0.16250764 -0.09028173 -0.06257115 -0.75244298
117 0.00000000 0.00000000 0.00000000 0.00000000
118 -0.40350009 1.14412640 -0.90017761 -1.92695945
119 -0.33840178 0.16803878 -0.25029959 0.38355988
120 -7.26697989 -0.50734028 -6.77796851 3.32903141
121 0.96442627 -0.77109941 -2.19555178 0.79342368
122 0.00512736 -0.08421963 0.02493288 -0.07877596
123 0.00000000 0.00000000 0.00000000 0.00000000
124 -0.21789865 -0.02807584 -0.14420055 -0.01656959
125 0.67141365 -0.01248687 0.08230756 -0.29101549
126 0.00000000 0.00000000 0.00000000 0.00000000
127 -1.73764853 0.01262515 -1.68595670 0.47827409
128 -0.33840178 0.16803878 0.25029959 -0.38355988
129 -7.26697989 -0.50734027 6.77796851 -3.32903142
130 0.96442627 -0.77109941 2.19555178 -0.79342367
131 -0.00512736 0.08421963 0.02493288 -0.07877596
132 0.00000000 0.00000000 0.00000000 0.00000000
133 0.21789865 0.02807584 -0.14420055 -0.01656959
134 -0.67141365 0.01248687 0.08230756 -0.29101549
135 0.00000000 0.00000000 0.00000000 0.00000000
136 1.73764853 -0.01262515 -1.68595670 0.47827409
137 -0.27223317 0.18014161 -0.45421090 0.24317211
138 -8.92880748 -0.68544276 -7.81009428 1.27447585
139 0.34716251 -0.57441296 -0.97890142 -1.60617883
140 0.10084397 -0.07733117 0.17362642 0.03465276
141 0.00000000 0.00000000 0.00000000 0.00000000
142 0.05885893 0.04336768 0.14365203 0.03232155
143 1.87367684 0.06452024 1.66382239 0.12961175
144 0.00000000 0.00000000 0.00000000 0.00000000
145 1.21168370 0.18112302 0.98013257 -0.22993750
146 -0.27223317 0.18014161 0.45421090 -0.24317211
147 -8.92880748 -0.68544275 7.81009428 -1.27447585
148 0.34716251 -0.57441296 0.97890142 1.60617883
149 -0.10084397 0.07733117 0.17362642 0.03465276
150 0.00000000 0.00000000 0.00000000 0.00000000
151 -0.05885893 -0.04336768 0.14365203 0.03232155
152 -1.87367684 -0.06452024 1.66382239 0.12961175
153 0.00000000 0.00000000 0.00000000 0.00000000
154 -1.21168370 -0.18112302 0.98013257 -0.22993750
---------------------------------------
MO energies
---------------------------------------
1
1 -11.24762097
2 -11.24677947
3 -11.23796857
4 -11.23796193
5 -1.09585297
6 -1.00319832
7 -0.83012355
8 -0.75730320
9 -0.64588134
10 -0.63754008
11 -0.55821437
12 -0.54621798
13 -0.49637637
14 -0.44447602
15 -0.32300330
16 0.03791798
17 0.04240861
18 0.04572571
19 0.06327405
20 0.06739261
21 0.08484137
22 0.08660270
23 0.11167336
24 0.12833120
25 0.12975677
26 0.13617000
27 0.14764125
28 0.14788471
29 0.16465684
30 0.16687424
31 0.17410801
32 0.19146882
33 0.19625453
34 0.20646111
35 0.21638855
36 0.24824872
37 0.25411685
38 0.25806298
39 0.29360152
40 0.31004152
41 0.32561964
42 0.33821397
43 0.34697400
44 0.35662321
45 0.38447789
46 0.38828225
47 0.40028770
48 0.41476633
49 0.43258854
50 0.44643396
51 0.44645504
52 0.45173798
53 0.46703627
54 0.51443448
55 0.51559867
56 0.52014344
57 0.52073523
58 0.55506042
59 0.56379904
60 0.57719183
61 0.58718948
62 0.59125004
63 0.61981005
64 0.62626036
65 0.62947157
66 0.63496326
67 0.63811241
68 0.66993838
69 0.68069830
70 0.68732281
71 0.68753161
72 0.68808969
73 0.70773026
74 0.71553399
75 0.73098294
76 0.77125325
77 0.82555205
78 0.82708984
79 0.83144640
80 0.83369243
81 0.85799199
82 0.87281509
83 0.88234599
84 0.89371434
85 0.90365123
86 0.91289100
87 0.94909084
88 0.95380924
89 0.96069349
90 1.00210097
91 1.02833856
92 1.05814679
93 1.06881796
94 1.20950744
95 1.27675400
96 1.29015171
97 1.30788771
98 1.33213121
99 1.44109910
100 1.46127096
101 1.47852727
102 1.54018886
103 1.55159109
104 1.59001593
105 1.59593341
106 1.63246934
107 1.68492804
108 1.68718136
109 1.72146534
110 1.72868677
111 1.76860272
112 1.77484567
113 1.79370061
114 1.81944941
115 1.84370871
116 1.86799020
117 1.94013626
118 1.95519625
119 2.00679568
120 2.01238563
121 2.04537417
122 2.07936134
123 2.08734293
124 2.13925636
125 2.14871996
126 2.16232174
127 2.16534052
128 2.22735144
129 2.23568623
130 2.29622625
131 2.30171187
132 2.32334841
133 2.34469804
134 2.45633553
135 2.51660843
136 2.51973830
137 2.53496507
138 2.55142645
139 2.70793564
140 2.71512259
141 2.77881154
142 2.79150128
143 2.84180187
144 2.86886667
145 2.91489811
146 2.99693743
147 3.24005489
148 3.41002108
149 3.59222606
150 3.64892457
151 5.33022256
152 5.62416603
153 5.72596938
154 6.07633171
Total CPU time for RHF = 11.341 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 296.259 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.361759 | 9.843952 |
| 2 | 0.366037 | 9.960365 |
| 3 | 0.369004 | 10.041104 |
| 4 | 0.386444 | 10.515682 |
| 5 | 0.390643 | 10.629950 |
| 6 | 0.409717 | 11.148964 |
| 7 | 0.428265 | 11.653682 |
| 8 | 0.439864 | 11.969297 |
| 9 | 0.451828 | 12.294873 |
| 10 | 0.461342 | 12.553748 |
| 11 | 0.472802 | 12.865589 |
| 12 | 0.478907 | 13.031737 |
| 13 | 0.483429 | 13.154762 |
| 14 | 0.484520 | 13.184454 |
| 15 | 0.487065 | 13.253719 |
| 16 | 0.488824 | 13.301578 |
| 17 | 0.490513 | 13.347532 |
| 18 | 0.490964 | 13.359817 |
| 19 | 0.500320 | 13.614408 |
| 20 | 0.507909 | 13.820912 |
| 21 | 0.512149 | 13.936285 |
| 22 | 0.515633 | 14.031085 |
| 23 | 0.530910 | 14.446784 |
| 24 | 0.531342 | 14.458547 |
| 25 | 0.535163 | 14.562517 |
| 26 | 0.539148 | 14.670962 |
| 27 | 0.540283 | 14.701853 |
| 28 | 0.543127 | 14.779233 |
| 29 | 0.547245 | 14.891291 |
| 30 | 0.547985 | 14.911426 |
| 31 | 0.560421 | 15.249825 |
| 32 | 0.564293 | 15.355206 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -306.063356 | 11.301485 | 0.821836 | -296.775384 |
| 2 | -306.040458 | 11.297208 | 0.821953 | -296.754680 |
| 3 | -305.800701 | 11.353640 | 0.808976 | -296.615875 |
| 4 | -305.800520 | 11.353481 | 0.809002 | -296.615528 |
| 5 | -29.819678 | 3.977457 | 0.512888 | -27.779689 |
| 6 | -27.298417 | 3.436186 | 0.683321 | -24.950401 |
| 7 | -22.588812 | 2.232818 | 0.868363 | -20.649917 |
| 8 | -20.607270 | 1.635529 | 0.893847 | -19.145357 |
| 9 | -17.575327 | 1.246813 | 0.908440 | -16.442671 |
| 10 | -17.348349 | 1.190690 | 0.907139 | -16.268228 |
| 11 | -15.189787 | 1.039562 | 0.920919 | -14.232435 |
| 12 | -14.863348 | 0.770810 | 0.922064 | -14.152612 |
| 13 | -13.507089 | 0.653880 | 0.928291 | -12.900098 |
| 14 | -12.094809 | 0.341961 | 0.916129 | -11.781529 |
| 15 | -8.789367 | -0.238451 | 0.932509 | -9.011725 |
| 16 | 1.031801 | -0.162007 | 0.993404 | 0.870863 |
| 17 | 1.153997 | -0.122233 | 0.994817 | 1.032398 |
| 18 | 1.244260 | -0.138176 | 0.994671 | 1.106820 |
| 19 | 1.721775 | -0.088423 | 0.996260 | 1.633683 |
| 20 | 1.833846 | -0.106237 | 0.995735 | 1.728062 |
| 21 | 2.308651 | -0.741264 | 0.964354 | 1.593811 |
| 22 | 2.356580 | -0.065564 | 0.997297 | 2.291193 |
| 23 | 3.038787 | -0.355036 | 0.985777 | 2.688800 |
| 24 | 3.492070 | -0.180607 | 0.992916 | 3.312742 |
| 25 | 3.530862 | -0.646739 | 0.971259 | 2.902710 |
| 26 | 3.705374 | -0.238754 | 0.990777 | 3.468822 |
| 27 | 4.017523 | -0.326100 | 0.987307 | 3.695562 |
| 28 | 4.024148 | -0.306003 | 0.987548 | 3.721956 |
| 29 | 4.480541 | -0.356850 | 0.986936 | 4.128353 |
| 30 | 4.540879 | -0.387676 | 0.985584 | 4.158792 |
| 31 | 4.737720 | -0.321542 | 0.986667 | 4.420465 |
| 32 | 5.210132 | -0.326941 | 0.987131 | 4.887399 |
| 33 | 5.340358 | -0.566208 | 0.975755 | 4.787878 |
| 34 | 5.618093 | -0.219546 | 0.991323 | 5.400452 |
| 35 | 5.888232 | -0.319743 | 0.987323 | 5.572542 |
| 36 | 6.755192 | -0.480598 | 0.979538 | 6.284428 |
| 37 | 6.914872 | -0.467690 | 0.981394 | 6.455884 |
| 38 | 7.022251 | -1.434353 | 0.941880 | 5.671264 |
| 39 | 7.989304 | -0.419137 | 0.983850 | 7.576936 |
| 40 | 8.436659 | -0.649160 | 0.975650 | 7.803307 |
| 41 | 8.860562 | -0.838450 | 0.969849 | 8.047392 |
| 42 | 9.203271 | -0.743570 | 0.970329 | 8.481763 |
| 43 | 9.441643 | -0.973294 | 0.966002 | 8.501439 |
| 44 | 9.704212 | -0.752083 | 0.968726 | 8.975649 |
| 45 | 10.462176 | -0.951323 | 0.965393 | 9.543776 |
| 46 | 10.565698 | -0.787103 | 0.964314 | 9.806684 |
| 47 | 10.892383 | -0.704834 | 0.972423 | 10.206986 |
| 48 | 11.286367 | -0.812972 | 0.968892 | 10.498684 |
| 49 | 11.771334 | -0.876444 | 0.963540 | 10.926845 |
| 50 | 12.148087 | -0.753450 | 0.969372 | 11.417713 |
| 51 | 12.148660 | -0.788464 | 0.968292 | 11.385197 |
| 52 | 12.292416 | -0.855569 | 0.955499 | 11.474921 |
| 53 | 12.708704 | -0.937633 | 0.960821 | 11.807808 |
| 54 | 13.998475 | -0.922477 | 0.952170 | 13.120120 |
| 55 | 14.030155 | -1.051726 | 0.900340 | 13.083243 |
| 56 | 14.153824 | -1.376554 | 0.896403 | 12.919877 |
| 57 | 14.169927 | -0.899447 | 0.905830 | 13.355181 |
| 58 | 15.103963 | -1.302282 | 0.930612 | 13.892045 |
| 59 | 15.341753 | -0.753877 | 0.938058 | 14.634573 |
| 60 | 15.706190 | -1.004204 | 0.916948 | 14.785387 |
| 61 | 15.978240 | -0.873414 | 0.899179 | 15.192885 |
| 62 | 16.088733 | -1.059898 | 0.890852 | 15.144520 |
| 63 | 16.865891 | -1.355199 | 0.732923 | 15.872634 |
| 64 | 17.041412 | -0.937660 | 0.825971 | 16.266933 |
| 65 | 17.128794 | -0.936433 | 0.911597 | 16.275144 |
| 66 | 17.278230 | -0.860591 | 0.878414 | 16.522275 |
| 67 | 17.363923 | -1.180500 | 0.825702 | 16.389182 |
| 68 | 18.229952 | -1.870545 | 0.848007 | 16.643716 |
| 69 | 18.522744 | -1.082238 | 0.599765 | 17.873656 |
| 70 | 18.703006 | -1.051464 | 0.602377 | 18.069628 |
| 71 | 18.708688 | -1.079396 | 0.846057 | 17.795458 |
| 72 | 18.723874 | -1.113589 | 0.749990 | 17.888694 |
| 73 | 19.258321 | -1.256554 | 0.822490 | 18.224819 |
| 74 | 19.470672 | -1.529437 | 0.726358 | 18.359753 |
| 75 | 19.891059 | -1.063731 | 0.746282 | 19.097215 |
| 76 | 20.986870 | -1.533390 | 0.740318 | 19.851673 |
| 77 | 22.464415 | -1.736663 | 0.678457 | 21.286164 |
| 78 | 22.506261 | -1.849421 | 0.589427 | 21.416163 |
| 79 | 22.624809 | -1.801753 | 0.468816 | 21.780118 |
| 80 | 22.685926 | -1.182946 | 0.689566 | 21.870207 |
| 81 | 23.347151 | -1.833383 | 0.649070 | 22.157157 |
| 82 | 23.750508 | -2.035982 | 0.549626 | 22.631479 |
| 83 | 24.009857 | -1.555397 | 0.496114 | 23.238204 |
| 84 | 24.319206 | -1.487018 | 0.668939 | 23.324482 |
| 85 | 24.589602 | -1.681699 | 0.609217 | 23.565082 |
| 86 | 24.841029 | -1.501901 | 0.625330 | 23.901846 |
| 87 | 25.826077 | -1.702397 | 0.577812 | 24.842411 |
| 88 | 25.954472 | -1.789096 | 0.317750 | 25.385986 |
| 89 | 26.141801 | -2.032781 | 0.562840 | 24.997670 |
| 90 | 27.268556 | -1.814230 | 0.417308 | 26.511463 |
| 91 | 27.982517 | -1.570592 | 0.503237 | 27.192138 |
| 92 | 28.793641 | -2.808280 | 0.439434 | 27.559588 |
| 93 | 29.084018 | -2.442322 | 0.399075 | 28.109349 |
| 94 | 32.912374 | -2.799950 | 0.312192 | 32.038252 |
| 95 | 34.742246 | -2.392407 | 0.273440 | 34.088065 |
| 96 | 35.106816 | -2.457859 | 0.332484 | 34.289617 |
| 97 | 35.589437 | -2.713794 | 0.262654 | 34.876649 |
| 98 | 36.249137 | -2.753272 | 0.308760 | 35.399035 |
| 99 | 39.214304 | -2.853685 | 0.268230 | 38.448860 |
| 100 | 39.763208 | -2.459443 | 0.232515 | 39.191351 |
| 101 | 40.232776 | -2.443063 | 0.227837 | 39.676156 |
| 102 | 41.910674 | -1.934177 | 0.224386 | 41.476672 |
| 103 | 42.220944 | -2.546947 | 0.161334 | 41.810036 |
| 104 | 43.266537 | -2.135085 | 0.196043 | 42.847969 |
| 105 | 43.427560 | -2.206327 | 0.215970 | 42.951060 |
| 106 | 44.421754 | -2.073416 | 0.170774 | 44.067667 |
| 107 | 45.849227 | -2.302000 | 0.177912 | 45.439673 |
| 108 | 45.910543 | -2.544749 | 0.170125 | 45.477617 |
| 109 | 46.843458 | -2.061228 | 0.196005 | 46.439446 |
| 110 | 47.039963 | -2.178425 | 0.188799 | 46.628679 |
| 111 | 48.126131 | -2.480777 | 0.173392 | 47.695985 |
| 112 | 48.296011 | -2.071914 | 0.163700 | 47.956838 |
| 113 | 48.809080 | -2.248352 | 0.189385 | 48.383275 |
| 114 | 49.509740 | -2.605669 | 0.163334 | 49.084147 |
| 115 | 50.169869 | -2.210443 | 0.158560 | 49.819381 |
| 116 | 50.830602 | -2.107766 | 0.125861 | 50.565316 |
| 117 | 52.793797 | -2.806149 | 0.126941 | 52.437582 |
| 118 | 53.203600 | -2.783480 | 0.116810 | 52.878462 |
| 119 | 54.607692 | -2.500463 | 0.133438 | 54.274034 |
| 120 | 54.759802 | -2.982675 | 0.101533 | 54.456962 |
| 121 | 55.657466 | -2.728378 | 0.137685 | 55.281809 |
| 122 | 56.582304 | -2.626445 | 0.130659 | 56.239135 |
| 123 | 56.799494 | -2.100136 | 0.128714 | 56.529178 |
| 124 | 58.212131 | -2.406260 | 0.143493 | 57.866850 |
| 125 | 58.469648 | -2.229566 | 0.165350 | 58.100990 |
| 126 | 58.839772 | -3.486523 | 0.099504 | 58.492847 |
| 127 | 58.921917 | -2.967396 | 0.114130 | 58.583248 |
| 128 | 60.609320 | -3.070682 | 0.129923 | 60.210367 |
| 129 | 60.836121 | -2.321827 | 0.141874 | 60.506714 |
| 130 | 62.483499 | -2.531292 | 0.148259 | 62.108213 |
| 131 | 62.632770 | -3.858316 | 0.103612 | 62.233004 |
| 132 | 63.221530 | -2.289428 | 0.111012 | 62.967376 |
| 133 | 63.802484 | -2.887260 | 0.120571 | 63.454365 |
| 134 | 66.840294 | -2.737467 | 0.081922 | 66.616036 |
| 135 | 68.480404 | -3.282156 | 0.116266 | 68.098800 |
| 136 | 68.565571 | -2.923520 | 0.108935 | 68.247098 |
| 137 | 68.979913 | -2.549533 | 0.133642 | 68.639187 |
| 138 | 69.427850 | -3.386189 | 0.088933 | 69.126707 |
| 139 | 73.686682 | -3.131690 | 0.063854 | 73.486710 |
| 140 | 73.882249 | -3.149616 | 0.095300 | 73.582090 |
| 141 | 75.615314 | -2.966204 | 0.087430 | 75.355978 |
| 142 | 75.960619 | -2.992475 | 0.084697 | 75.707165 |
| 143 | 77.329368 | -3.460099 | 0.089653 | 77.019160 |
| 144 | 78.065838 | -3.222541 | 0.090789 | 77.773267 |
| 145 | 79.318418 | -3.798834 | 0.066878 | 79.064358 |
| 146 | 81.550821 | -2.948557 | 0.069838 | 81.344900 |
| 147 | 88.166384 | -3.021924 | 0.057704 | 87.992006 |
| 148 | 92.791400 | -3.144323 | 0.057692 | 92.609999 |
| 149 | 97.749450 | -3.547922 | 0.044466 | 97.591689 |
| 150 | 99.292295 | -2.577349 | 0.060395 | 99.136636 |
| 151 | 145.042744 | -1.080803 | 0.160714 | 144.869043 |
| 152 | 153.041353 | -0.728918 | 0.190318 | 152.902627 |
| 153 | 155.811563 | -1.965548 | 0.149308 | 155.518090 |
| 154 | 165.345408 | -1.632605 | 0.171987 | 165.064622 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -9.011725
G0W0 LUMO energy (eV): 0.870863
G0W0 HOMO-LUMO gap (eV): 9.882588
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.7157271107
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.7157271107
Tr@RPA@G0W0 total energy = -155.6564027859
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.229750 | 6.251826 |
| 2 | 0.235020 | 6.395211 |
| 3 | 0.247505 | 6.734966 |
| 4 | 0.253019 | 6.884998 |
| 5 | 0.275412 | 7.494339 |
| 6 | 0.280142 | 7.623041 |
| 7 | 0.281089 | 7.648816 |
| 8 | 0.284154 | 7.732222 |
| 9 | 0.309950 | 8.434164 |
| 10 | 0.311612 | 8.479384 |
| 11 | 0.318346 | 8.662640 |
| 12 | 0.318953 | 8.679166 |
| 13 | 0.320860 | 8.731051 |
| 14 | 0.325910 | 8.868453 |
| 15 | 0.338052 | 9.198866 |
| 16 | 0.339996 | 9.251758 |
| 17 | 0.340267 | 9.259147 |
| 18 | 0.347412 | 9.453571 |
| 19 | 0.348617 | 9.486346 |
| 20 | 0.356623 | 9.704213 |
| 21 | 0.359394 | 9.779603 |
| 22 | 0.360686 | 9.814763 |
| 23 | 0.360890 | 9.820318 |
| 24 | 0.364840 | 9.927792 |
| 25 | 0.368214 | 10.019603 |
| 26 | 0.375570 | 10.219778 |
| 27 | 0.376296 | 10.239541 |
| 28 | 0.379855 | 10.336376 |
| 29 | 0.380328 | 10.349240 |
| 30 | 0.385427 | 10.487994 |
| 31 | 0.385722 | 10.496024 |
| 32 | 0.387159 | 10.535144 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 6.251826 eV
--------------------------------
15 -> 21 = 0.694662
15 -> 33 = 0.106934
--------------------------------
Excitation n. 2: 6.395211 eV
--------------------------------
15 -> 16 = -0.663557
15 -> 20 = 0.093552
15 -> 29 = -0.144716
15 -> 31 = 0.120752
--------------------------------
Excitation n. 3: 6.734966 eV
--------------------------------
15 -> 17 = -0.116358
15 -> 18 = 0.653184
15 -> 24 = -0.080057
15 -> 30 = 0.203611
--------------------------------
Excitation n. 4: 6.884998 eV
--------------------------------
14 -> 16 = -0.101287
15 -> 17 = -0.644557
15 -> 18 = -0.124407
15 -> 27 = -0.224421
--------------------------------
Excitation n. 5: 7.494339 eV
--------------------------------
15 -> 23 = -0.671231
15 -> 38 = -0.201874
--------------------------------
Excitation n. 6: 7.623041 eV
--------------------------------
15 -> 16 = -0.119130
15 -> 19 = -0.082583
15 -> 20 = -0.647766
15 -> 29 = 0.156822
15 -> 31 = 0.082307
15 -> 37 = -0.085835
--------------------------------
Excitation n. 7: 7.648816 eV
--------------------------------
14 -> 18 = -0.075999
15 -> 19 = 0.659359
15 -> 20 = -0.093300
15 -> 32 = 0.182560
--------------------------------
Excitation n. 8: 7.732222 eV
--------------------------------
15 -> 25 = 0.698684
--------------------------------
Excitation n. 9: 8.434164 eV
--------------------------------
15 -> 19 = 0.086525
15 -> 26 = -0.652395
15 -> 29 = -0.102046
15 -> 31 = -0.166406
15 -> 37 = -0.114968
--------------------------------
Excitation n. 10: 8.479384 eV
--------------------------------
14 -> 19 = -0.080346
15 -> 17 = -0.104309
15 -> 22 = 0.595193
15 -> 24 = 0.234769
15 -> 27 = 0.140721
15 -> 35 = -0.157979
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 9.882588 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 6.251826 6.134492 -0.117335 1.018740
2 6.395211 6.366378 -0.028833 1.003976
3 6.734966 6.707830 -0.027136 1.003496
4 6.884998 6.858320 -0.026679 1.003480
5 7.494339 7.432860 -0.061480 1.008716
6 7.623041 7.602533 -0.020508 1.002684
7 7.648816 7.627181 -0.021636 1.002875
8 7.732222 7.666335 -0.065887 1.010448
9 8.434164 8.394560 -0.039604 1.005336
10 8.479384 8.453447 -0.025937 1.003140
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.135188 | 3.678644 |
| 2 | 0.202573 | 5.512304 |
| 3 | 0.231236 | 6.292242 |
| 4 | 0.245929 | 6.692081 |
| 5 | 0.249321 | 6.784376 |
| 6 | 0.264028 | 7.184558 |
| 7 | 0.278384 | 7.575221 |
| 8 | 0.279901 | 7.616502 |
| 9 | 0.280823 | 7.641581 |
| 10 | 0.302213 | 8.223625 |
| 11 | 0.302700 | 8.236896 |
| 12 | 0.307123 | 8.357246 |
| 13 | 0.309291 | 8.416238 |
| 14 | 0.316863 | 8.622268 |
| 15 | 0.333304 | 9.069676 |
| 16 | 0.335960 | 9.141938 |
| 17 | 0.337140 | 9.174034 |
| 18 | 0.337610 | 9.186834 |
| 19 | 0.340324 | 9.260679 |
| 20 | 0.343859 | 9.356884 |
| 21 | 0.344118 | 9.363927 |
| 22 | 0.344610 | 9.377323 |
| 23 | 0.346937 | 9.440644 |
| 24 | 0.353207 | 9.611250 |
| 25 | 0.353652 | 9.623372 |
| 26 | 0.366427 | 9.970975 |
| 27 | 0.366904 | 9.983955 |
| 28 | 0.366972 | 9.985828 |
| 29 | 0.373254 | 10.156754 |
| 30 | 0.373661 | 10.167821 |
| 31 | 0.374760 | 10.197750 |
| 32 | 0.379842 | 10.336025 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 3.678644 eV
--------------------------------
14 -> 23 = -0.080266
14 -> 38 = -0.148131
15 -> 21 = -0.584815
15 -> 25 = -0.309062
15 -> 33 = -0.206538
15 <- 21 = -0.080141
--------------------------------
Excitation n. 2: 5.512304 eV
--------------------------------
14 -> 21 = 0.430256
14 -> 25 = 0.215423
14 -> 33 = 0.164646
15 -> 23 = 0.320971
15 -> 38 = 0.365948
--------------------------------
Excitation n. 3: 6.292242 eV
--------------------------------
14 -> 17 = 0.070839
15 -> 16 = 0.651666
15 -> 20 = -0.095342
15 -> 29 = 0.154504
15 -> 31 = -0.143176
--------------------------------
Excitation n. 4: 6.692081 eV
--------------------------------
15 -> 17 = 0.154987
15 -> 18 = -0.638613
15 -> 24 = 0.085804
15 -> 30 = -0.211812
--------------------------------
Excitation n. 5: 6.784376 eV
--------------------------------
14 -> 16 = -0.115091
15 -> 17 = -0.619746
15 -> 18 = -0.165308
15 -> 27 = -0.249339
--------------------------------
Excitation n. 6: 7.184558 eV
--------------------------------
14 -> 28 = 0.089155
15 -> 21 = 0.320587
15 -> 25 = -0.619445
--------------------------------
Excitation n. 7: 7.575221 eV
--------------------------------
14 -> 18 = 0.074731
15 -> 16 = 0.128862
15 -> 19 = 0.074087
15 -> 20 = 0.637655
15 -> 26 = 0.094234
15 -> 29 = -0.161486
15 -> 31 = -0.078003
15 -> 37 = 0.101516
--------------------------------
Excitation n. 8: 7.616502 eV
--------------------------------
14 -> 18 = 0.081776
15 -> 19 = -0.650935
15 -> 20 = 0.089476
15 -> 26 = -0.094035
15 -> 32 = -0.191299
--------------------------------
Excitation n. 9: 7.641581 eV
--------------------------------
14 -> 21 = -0.343348
14 -> 25 = -0.189365
14 -> 33 = -0.130916
15 -> 23 = 0.559563
15 -> 38 = 0.090333
--------------------------------
Excitation n. 10: 8.223625 eV
--------------------------------
14 -> 36 = 0.074872
15 -> 19 = -0.123168
15 -> 26 = 0.621787
15 -> 29 = 0.092967
15 -> 31 = 0.201077
15 -> 37 = 0.128860
15 -> 48 = 0.073814
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 9.882588 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 3.678644 3.249421 -0.429224 1.031936
2 5.512304 5.007588 -0.504716 1.039661
3 6.292242 6.253122 -0.039120 1.004690
4 6.692081 6.658680 -0.033401 1.003936
5 6.784376 6.745884 -0.038492 1.004348
6 7.184558 7.119689 -0.064869 1.007474
7 7.575221 7.547544 -0.027677 1.003187
8 7.616502 7.589304 -0.027198 1.003329
9 7.641581 7.570218 -0.071363 1.006172
10 8.223625 8.164772 -0.058853 1.006423
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.5658842075
Tr@BSE@G0W0 correlation energy (triplet) = -0.1361898506
Tr@BSE@G0W0 correlation energy = -0.7020740580
Tr@BSE@G0W0 total energy = -155.6427497332
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 12370.767 seconds
Total CPU time for QuAcK = 12730.884 seconds
Reference in New Issue Copy Permalink