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BSEdyn/Data/acrolein_aVDZ.out

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Done with results
2020-06-08 20:54:51 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 8
----------------------
----------------------
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: -1.1164507200 -0.6834878300 0.0000000000
Atom n. 2
Z = 6.0000000000
Atom coordinates: 1.2064784700 0.8371456400 0.0000000000
Atom n. 3
Z = 6.0000000000
Atom coordinates: 3.4683105900 -0.2887263600 0.0000000000
Atom n. 4
Z = 8.0000000000
Atom coordinates: -3.2366641500 0.1918720300 0.0000000000
Atom n. 5
Z = 1.0000000000
Atom coordinates: -0.8061385800 -2.7474733800 0.0000000000
Atom n. 6
Z = 1.0000000000
Atom coordinates: 0.9869981300 2.8661351100 0.0000000000
Atom n. 7
Z = 1.0000000000
Atom coordinates: 5.2093086400 0.7744356000 0.0000000000
Atom n. 8
Z = 1.0000000000
Atom coordinates: 3.6095155900 -2.3300074900 0.0000000000
------------------
Nuclear repulsion energy = 103.1886512969
------------------
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
11720.0000000000 0.0007100000
1759.0000000000 0.0054700000
400.8000000000 0.0278370000
113.7000000000 0.1048000000
37.0300000000 0.2830620000
13.2700000000 0.4487190000
5.0250000000 0.2709520000
1.0130000000 0.0154580000
s-type shell with K = 8
Exponents Contraction
11720.0000000000 -0.0001600000
1759.0000000000 -0.0012630000
400.8000000000 -0.0062670000
113.7000000000 -0.0257160000
37.0300000000 -0.0709240000
13.2700000000 -0.1654110000
5.0250000000 -0.1169550000
1.0130000000 0.5573680000
s-type shell with K = 1
Exponents Contraction
0.3023000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0789600000 1.0000000000
p-type shell with K = 3
Exponents Contraction
17.7000000000 0.0430180000
3.8540000000 0.2289130000
1.0460000000 0.5087280000
p-type shell with K = 1
Exponents Contraction
0.2753000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0685600000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.1850000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3320000000 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 56
------------------
------------------
Number of basis functions 136
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 6 C -0.590800 -0.361686 0.000000
2 6 C 0.638441 0.442998 0.000000
3 6 C 1.835351 -0.152787 0.000000
4 8 O -1.712769 0.101534 0.000000
5 1 H -0.426590 -1.453900 0.000000
6 1 H 0.522297 1.516693 0.000000
7 1 H 2.756648 0.409814 0.000000
8 1 H 1.910074 -1.232987 0.000000
-----------------------------------------------------------------------
Nuclear repulsion :
103.188643824
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S -1.1165 -0.6835 0.0000 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 -1.1165 -0.6835 0.0000 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 -1.1165 -0.6835 0.0000 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 1.2065 0.8371 0.0000 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 1.2065 0.8371 0.0000 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 1.2065 0.8371 0.0000 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
51-54 S 3.4683 -0.2887 0.0000 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 3.4683 -0.2887 0.0000 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 3.4683 -0.2887 0.0000 5.50000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
76-79 S -3.2367 0.1919 0.0000 1.17200000e+04 7.10000000e-04
1.75900000e+03 5.47000000e-03
4.00800000e+02 2.78370000e-02
1.13700000e+02 1.04800000e-01
3.70300000e+01 2.83062000e-01
1.32700000e+01 4.48719000e-01
5.02500000e+00 2.70952000e-01
1.01300000e+00 1.54580000e-02
1.17200000e+04 -1.60000000e-04
1.75900000e+03 -1.26300000e-03
4.00800000e+02 -6.26700000e-03
1.13700000e+02 -2.57160000e-02
3.70300000e+01 -7.09240000e-02
1.32700000e+01 -1.65411000e-01
5.02500000e+00 -1.16955000e-01
1.01300000e+00 5.57368000e-01
3.02300000e-01 1.00000000e+00
7.89600000e-02 1.00000000e+00
-----------------------------------------------------------------------
80-88 P -3.2367 0.1919 0.0000 1.77000000e+01 4.30180000e-02
3.85400000e+00 2.28913000e-01
1.04600000e+00 5.08728000e-01
2.75300000e-01 1.00000000e+00
6.85600000e-02 1.00000000e+00
-----------------------------------------------------------------------
89-100D -3.2367 0.1919 0.0000 1.18500000e+00 1.00000000e+00
3.32000000e-01 1.00000000e+00
-----------------------------------------------------------------------
101-103S -0.8061 -2.7475 0.0000 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 -0.8061 -2.7475 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
110-112S 0.9870 2.8661 0.0000 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 0.9870 2.8661 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
119-121S 5.2093 0.7744 0.0000 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 5.2093 0.7744 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
128-130S 3.6095 -2.3300 0.0000 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 3.6095 -2.3300 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
1574 significant shell pairs computed in 0.166316 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
Computed ERIs in 52.987306 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 33.355 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -146.9391408834 | 0.965728 | 0.042569 |
| 2 | -158.5658838307 | 1.819848 | 0.009258 |
| 3 | -212.8230729927 | 1.208459 | 0.055871 |
| 4 | -185.8976516808 | 0.424051 | 0.030392 |
| 5 | -189.7932841876 | 0.608932 | 0.045240 |
| 6 | -198.0812861790 | 0.497361 | 0.286742 |
| 7 | -190.2729791270 | 0.114674 | 0.428730 |
| 8 | -190.7352022382 | 0.041832 | 0.431562 |
| 9 | -190.8246722930 | 0.010553 | 0.432575 |
| 10 | -190.7833524572 | 0.002762 | 0.431953 |
| 11 | -190.7847615891 | 0.000662 | 0.431543 |
| 12 | -190.7925617295 | 0.000261 | 0.431900 |
| 13 | -190.7893959103 | 0.000111 | 0.431789 |
| 14 | -190.7904948344 | 0.000045 | 0.431791 |
| 15 | -190.7902233656 | 0.000026 | 0.431793 |
| 16 | -190.7902233908 | 0.000004 | 0.431792 |
| 17 | -190.7902395456 | 0.000002 | 0.431791 |
| 18 | -190.7902380231 | 0.000001 | 0.431792 |
| 19 | -190.7902360906 | 0.000000 | 0.431792 |
| 20 | -190.7902385110 | 0.000000 | 0.431792 |
| 21 | -190.7902371872 | 0.000000 | 0.431792 |
| 22 | -190.7902374484 | 0.000000 | 0.431792 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -462.9168544263
Kinetic energy = 190.4855427231
Potential energy = -653.4023971494
-----------------------------------------
Two-electron energy = 168.9379656810
Coulomb energy = 194.0942422140
Exchange energy = -25.1562765330
-----------------------------------------
Electronic energy = -293.9788887453
Nuclear repulsion = 103.1886512969
Hartree-Fock energy = -190.7902374484
-----------------------------------------
HF HOMO energy (eV) = -10.919675
HF LUMO energy (eV) = 0.829975
HF HOMO-LUMO gap (eV) = 11.749650
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 -0.00003633 -1.00219576 -0.00030402 -0.00494479 0.01571375
2 -0.00023365 -0.01221477 -0.00004837 0.00042606 -0.43622211
3 -0.00760039 0.00249729 0.00950871 0.00313181 -0.02801234
4 -0.00889890 0.00473704 0.00860700 0.00657091 0.10750128
5 0.00030912 0.00081349 -0.00002698 0.00040588 0.24928120
6 -0.00009822 -0.00057677 0.00004572 0.00030501 -0.11364551
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.00264412 0.00103765 0.00384145 0.00121623 0.01330155
9 -0.00286924 0.00089973 0.00279272 0.00146385 -0.03727684
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.00049756 0.00043149 0.00166829 0.00116019 0.00521969
12 -0.00148897 0.00187016 0.00186537 0.00111623 0.00973270
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00063309 0.00089878 0.00018367 0.00004637 -0.03272444
15 -0.00030053 0.00014841 -0.00002222 0.00001192 0.02542410
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00000951 0.00142024 -0.00005049 -0.00009471 0.01716054
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00013115 0.00187165 -0.00001762 0.00001455 0.01942796
20 0.00063185 -0.00162020 0.00062331 -0.00026472 0.06234479
21 -0.00157133 -0.00038061 0.00143930 0.00071614 -0.03039931
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00061944 -0.00335396 0.00137017 0.00030508 0.04442443
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00033306 -0.00267333 0.00036041 -0.00031950 0.01634923
26 -0.00002061 -0.00496118 0.05505412 1.00055706 0.00171226
27 -0.00006109 -0.00053694 0.00117873 0.01266546 -0.07520263
28 -0.00055475 0.00686297 -0.00795862 -0.00374450 0.00675832
29 0.00663767 0.00307808 -0.00415288 -0.01607987 -0.05943533
30 -0.00003102 0.00036404 0.00049887 -0.00018017 0.03776345
31 -0.00007260 0.00025250 -0.00027260 -0.00030776 0.01606667
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00724161 0.00387766 0.00664110 0.00279027 0.00469013
34 0.00101415 -0.00084111 -0.00034995 0.00026377 -0.00010325
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 -0.00151518 0.00417476 0.00318328 -0.00034905 0.01577157
37 -0.00215062 -0.00083287 0.00108459 0.00326226 0.02260883
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
39 0.00022179 -0.00004633 0.00009154 -0.00132192 -0.01105075
40 -0.00000553 -0.00004199 -0.00021595 -0.00010058 -0.00486294
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00018935 0.00016999 -0.00024622 -0.00163536 0.00469073
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00002181 -0.00002969 -0.00005256 -0.00200666 0.00122175
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57 0.00000000
58 0.04267318
59 -0.08286416
60 0.00000000
61 0.94445346
62 0.22858387
63 0.00000000
64 -0.00326402
65 0.05431197
66 0.00000000
67 0.00290453
68 0.00000000
69 -0.02024350
70 -1.23561604
71 -0.12857430
72 0.00000000
73 -1.17442291
74 0.00000000
75 -0.40145337
76 -2.95790187
77 -7.21175203
78 8.27910877
79 1.98290053
80 0.24597500
81 -0.09201204
82 0.00000000
83 -1.81653981
84 0.70604073
85 0.00000000
86 -0.24244093
87 0.08542734
88 0.00000000
89 -2.34377444
90 -0.00612475
91 0.00000000
92 -2.32152567
93 0.00000000
94 -2.22622473
95 -5.06356024
96 0.08006854
97 0.00000000
98 -5.06727426
99 0.00000000
100 -5.38054815
101 -0.03367294
102 3.92125428
103 -0.22410105
104 -0.10881951
105 -0.04828185
106 0.00000000
107 -0.78669501
108 1.09127331
109 0.00000000
110 0.14109606
111 -2.61457035
112 1.19329557
113 0.02880927
114 -0.02454543
115 0.00000000
116 -0.21329923
117 1.01925724
118 0.00000000
119 -0.00372487
120 2.12508427
121 -0.23561968
122 0.04148034
123 0.03007259
124 0.00000000
125 -0.35161589
126 -0.20990920
127 0.00000000
128 0.07450048
129 1.79157572
130 -0.04319533
131 -0.01001813
132 -0.04093073
133 0.00000000
134 0.18100108
135 0.40807507
136 0.00000000
---------------------------------------
MO energies
---------------------------------------
1
1 -20.56871332
2 -11.34474627
3 -11.28006272
4 -11.26494353
5 -1.39650382
6 -1.09354361
7 -0.89065415
8 -0.79102611
9 -0.67499401
10 -0.66937020
11 -0.60691660
12 -0.56194647
13 -0.54375133
14 -0.43199863
15 -0.40129067
16 0.03050101
17 0.04228259
18 0.05060259
19 0.06550014
20 0.06762434
21 0.09553112
22 0.10693208
23 0.12829101
24 0.12956434
25 0.14620897
26 0.15147186
27 0.15509043
28 0.15751724
29 0.16695336
30 0.18564358
31 0.20717842
32 0.23136681
33 0.23743591
34 0.28080072
35 0.28296964
36 0.29566164
37 0.30774338
38 0.34067955
39 0.34389337
40 0.35469685
41 0.36820818
42 0.39534101
43 0.39538929
44 0.42031044
45 0.43234396
46 0.44222401
47 0.47251827
48 0.49931775
49 0.50199386
50 0.53192301
51 0.54188756
52 0.55483590
53 0.57372597
54 0.58785704
55 0.59909762
56 0.60139044
57 0.60892117
58 0.64167186
59 0.65456722
60 0.65859854
61 0.67087707
62 0.69797486
63 0.73810569
64 0.75400780
65 0.78175133
66 0.80549383
67 0.81280502
68 0.81907564
69 0.84247080
70 0.84288712
71 0.86237055
72 0.89445115
73 0.89458061
74 0.91163013
75 0.95861301
76 0.96194028
77 1.06842414
78 1.09929440
79 1.10864982
80 1.25010087
81 1.25714945
82 1.29463595
83 1.29550713
84 1.34606602
85 1.37859999
86 1.41004624
87 1.45331687
88 1.46379017
89 1.54114344
90 1.55839361
91 1.56127215
92 1.59018609
93 1.61434964
94 1.66947497
95 1.69325845
96 1.71053633
97 1.76141223
98 1.76914511
99 1.84733064
100 1.85607125
101 1.89104632
102 1.93263234
103 1.99432438
104 2.02565835
105 2.04677693
106 2.06794228
107 2.13715049
108 2.15062382
109 2.18163598
110 2.18773772
111 2.20087430
112 2.25446774
113 2.32540582
114 2.38590128
115 2.40102827
116 2.45010254
117 2.47535945
118 2.60375516
119 2.63908389
120 2.73764146
121 2.76746029
122 2.83375552
123 2.94018676
124 3.19000719
125 3.29945309
126 3.60916758
127 3.73133513
128 3.77051283
129 3.81231821
130 3.98054258
131 4.08994031
132 4.91306455
133 5.33242264
134 5.55759528
135 5.66990162
136 10.49654204
Total CPU time for RHF = 10.132 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 163.941 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -559.703198 | 17.356851 | 0.771992 | -546.303853 |
| 2 | -308.706270 | 10.632652 | 0.841474 | -299.759174 |
| 3 | -306.946141 | 11.146249 | 0.817959 | -297.828963 |
| 4 | -306.534727 | 11.170480 | 0.826583 | -297.301394 |
| 5 | -38.000805 | 5.732445 | 0.197050 | -36.871229 |
| 6 | -29.756837 | 3.632400 | 0.405326 | -28.284530 |
| 7 | -24.235934 | 2.381493 | 0.853095 | -22.204295 |
| 8 | -21.524917 | 1.659647 | 0.900503 | -20.030399 |
| 9 | -18.367523 | 1.713291 | 0.905246 | -16.816573 |
| 10 | -18.214491 | 1.443793 | 0.907300 | -16.904537 |
| 11 | -16.515042 | 1.299312 | 0.919383 | -15.320477 |
| 12 | -15.291342 | 0.815607 | 0.926814 | -14.535426 |
| 13 | -14.796227 | 0.769932 | 0.909516 | -14.095962 |
| 14 | -11.755282 | 1.435736 | 0.916885 | -10.438877 |
| 15 | -10.919675 | -0.075577 | 0.932765 | -10.990171 |
| 16 | 0.829975 | -0.151643 | 0.994148 | 0.679219 |
| 17 | 1.150568 | -0.127886 | 0.995286 | 1.023285 |
| 18 | 1.376967 | -0.108683 | 0.995942 | 1.268725 |
| 19 | 1.782350 | -0.955218 | 0.953690 | 0.871367 |
| 20 | 1.840152 | -0.074307 | 0.997187 | 1.766054 |
| 21 | 2.599534 | -0.352423 | 0.985696 | 2.252152 |
| 22 | 2.909770 | -0.196037 | 0.992922 | 2.715121 |
| 23 | 3.490976 | -0.202813 | 0.992697 | 3.289644 |
| 24 | 3.525625 | -0.344013 | 0.987542 | 3.185898 |
| 25 | 3.978549 | -0.530074 | 0.979159 | 3.459522 |
| 26 | 4.121759 | -0.263001 | 0.990042 | 3.861377 |
| 27 | 4.220226 | -0.229360 | 0.991761 | 3.992756 |
| 28 | 4.286262 | -0.294800 | 0.989393 | 3.994590 |
| 29 | 4.543032 | -0.333366 | 0.988118 | 4.213627 |
| 30 | 5.051619 | -0.289791 | 0.989150 | 4.764972 |
| 31 | 5.637612 | -0.379624 | 0.985976 | 5.263312 |
| 32 | 6.295812 | -1.193718 | 0.954727 | 5.156137 |
| 33 | 6.460960 | -0.297532 | 0.989038 | 6.166689 |
| 34 | 7.640977 | -0.478853 | 0.983601 | 7.169976 |
| 35 | 7.699996 | -0.561648 | 0.979265 | 7.149994 |
| 36 | 8.045363 | -0.622597 | 0.973362 | 7.439351 |
| 37 | 8.374124 | -0.757562 | 0.973599 | 7.636562 |
| 38 | 9.270363 | -0.795860 | 0.972744 | 8.496196 |
| 39 | 9.357815 | -0.514069 | 0.981163 | 8.853430 |
| 40 | 9.651793 | -0.721692 | 0.971946 | 8.950347 |
| 41 | 10.019455 | -0.767512 | 0.973008 | 9.272660 |
| 42 | 10.757777 | -0.681224 | 0.975153 | 10.093480 |
| 43 | 10.759090 | -0.749554 | 0.973541 | 10.029369 |
| 44 | 11.437230 | -0.771668 | 0.971719 | 10.687385 |
| 45 | 11.764678 | -0.765508 | 0.972161 | 11.020482 |
| 46 | 12.033528 | -0.983857 | 0.955823 | 11.093135 |
| 47 | 12.857877 | -0.764479 | 0.970173 | 12.116200 |
| 48 | 13.587128 | -0.770228 | 0.967517 | 12.841919 |
| 49 | 13.659949 | -1.222111 | 0.938283 | 12.513263 |
| 50 | 14.474362 | -0.844588 | 0.957636 | 13.665554 |
| 51 | 14.745511 | -1.082012 | 0.951859 | 13.715589 |
| 52 | 15.097854 | -1.217907 | 0.941430 | 13.951279 |
| 53 | 15.611879 | -0.736232 | 0.952530 | 14.910596 |
| 54 | 15.996405 | -0.972884 | 0.895670 | 15.125022 |
| 55 | 16.302277 | -1.131063 | 0.781182 | 15.418711 |
| 56 | 16.364668 | -0.842435 | 0.871069 | 15.630849 |
| 57 | 16.569589 | -1.092542 | 0.857924 | 15.632271 |
| 58 | 17.460781 | -1.610075 | 0.866356 | 16.065883 |
| 59 | 17.811681 | -1.228957 | 0.862164 | 16.752118 |
| 60 | 17.921379 | -1.121516 | 0.669474 | 17.170553 |
| 61 | 18.255495 | -1.268077 | 0.810010 | 17.228339 |
| 62 | 18.992863 | -1.268942 | 0.895417 | 17.856631 |
| 63 | 20.084879 | -1.242416 | 0.793327 | 19.099238 |
| 64 | 20.517597 | -1.178283 | 0.739566 | 19.646179 |
| 65 | 21.272537 | -1.614414 | 0.793937 | 19.990795 |
| 66 | 21.918603 | -1.389870 | 0.752233 | 20.873098 |
| 67 | 22.117551 | -2.144796 | 0.651064 | 20.721152 |
| 68 | 22.288183 | -1.639108 | 0.584762 | 21.329695 |
| 69 | 22.924798 | -1.382593 | 0.674656 | 21.992023 |
| 70 | 22.936127 | -1.638657 | 0.642811 | 21.882780 |
| 71 | 23.466298 | -1.437454 | 0.687989 | 22.477345 |
| 72 | 24.339256 | -1.183630 | 0.632413 | 23.590713 |
| 73 | 24.342778 | -1.124521 | 0.654271 | 23.607037 |
| 74 | 24.806719 | -1.557913 | 0.661101 | 23.776782 |
| 75 | 26.085189 | -2.358711 | 0.457276 | 25.006608 |
| 76 | 26.175728 | -1.675861 | 0.552438 | 25.249918 |
| 77 | 29.073302 | -2.878924 | 0.402704 | 27.913947 |
| 78 | 29.913324 | -2.572207 | 0.392577 | 28.903535 |
| 79 | 30.167898 | -1.463276 | 0.529713 | 29.392783 |
| 80 | 34.016977 | -2.039956 | 0.359637 | 33.283334 |
| 81 | 34.208779 | -2.327956 | 0.335690 | 33.427308 |
| 82 | 35.228838 | -1.610798 | 0.371460 | 34.630492 |
| 83 | 35.252545 | -2.540185 | 0.336544 | 34.397662 |
| 84 | 36.628322 | -2.237304 | 0.365163 | 35.811340 |
| 85 | 37.513616 | -2.045831 | 0.339083 | 36.819910 |
| 86 | 38.369312 | -2.225694 | 0.269353 | 37.769816 |
| 87 | 39.546766 | -2.424753 | 0.204225 | 39.051570 |
| 88 | 39.831759 | -2.197688 | 0.290026 | 39.194374 |
| 89 | 41.936649 | -1.938868 | 0.260216 | 41.432124 |
| 90 | 42.406050 | -2.501809 | 0.191273 | 41.927521 |
| 91 | 42.484379 | -2.032950 | 0.245366 | 41.985561 |
| 92 | 43.271167 | -1.805571 | 0.190440 | 42.927315 |
| 93 | 43.928691 | -2.065963 | 0.233866 | 43.445532 |
| 94 | 45.428728 | -2.466986 | 0.181960 | 44.979835 |
| 95 | 46.075909 | -2.625190 | 0.154396 | 45.670592 |
| 96 | 46.546064 | -2.205967 | 0.171792 | 46.167097 |
| 97 | 47.930468 | -2.088597 | 0.179599 | 47.555358 |
| 98 | 48.140891 | -2.207021 | 0.175559 | 47.753429 |
| 99 | 50.268427 | -3.308008 | 0.154233 | 49.758222 |
| 100 | 50.506271 | -2.506999 | 0.160852 | 50.103016 |
| 101 | 51.457992 | -2.480978 | 0.159052 | 51.063387 |
| 102 | 52.589605 | -2.548914 | 0.140064 | 52.232594 |
| 103 | 54.268331 | -2.599347 | 0.131783 | 53.925781 |
| 104 | 55.120971 | -2.519910 | 0.135703 | 54.779012 |
| 105 | 55.695637 | -2.661726 | 0.136543 | 55.332197 |
| 106 | 56.271576 | -3.148188 | 0.119569 | 55.895149 |
| 107 | 58.154827 | -2.091745 | 0.188197 | 57.761167 |
| 108 | 58.521455 | -2.537957 | 0.131667 | 58.187291 |
| 109 | 59.365339 | -3.021233 | 0.128187 | 58.978055 |
| 110 | 59.531376 | -2.283262 | 0.147154 | 59.195384 |
| 111 | 59.888840 | -2.693282 | 0.124220 | 59.554280 |
| 112 | 61.347192 | -3.315368 | 0.134007 | 60.902911 |
| 113 | 63.277515 | -2.981456 | 0.107478 | 62.957074 |
| 114 | 64.923681 | -2.790294 | 0.101418 | 64.640695 |
| 115 | 65.335307 | -2.598921 | 0.114285 | 65.038288 |
| 116 | 66.670686 | -3.114246 | 0.132232 | 66.258884 |
| 117 | 67.357961 | -3.299601 | 0.090777 | 67.058433 |
| 118 | 70.851787 | -3.098266 | 0.093536 | 70.561987 |
| 119 | 71.813130 | -3.519053 | 0.102409 | 71.452747 |
| 120 | 74.495018 | -2.999586 | 0.083057 | 74.245883 |
| 121 | 75.306430 | -3.727619 | 0.084605 | 74.991055 |
| 122 | 77.110415 | -3.179546 | 0.092364 | 76.816740 |
| 123 | 80.006557 | -3.520335 | 0.064210 | 79.780515 |
| 124 | 86.804517 | -2.800899 | 0.062297 | 86.630030 |
| 125 | 89.782692 | -2.579706 | 0.067601 | 89.608301 |
| 126 | 98.210452 | -3.381330 | 0.053847 | 98.028378 |
| 127 | 101.534801 | -3.311640 | 0.243821 | 100.727354 |
| 128 | 102.600880 | -3.128071 | 0.146147 | 102.143722 |
| 129 | 103.738462 | -3.357857 | 0.179729 | 103.134959 |
| 130 | 108.316081 | -3.041024 | 0.076156 | 108.084487 |
| 131 | 111.292945 | -3.201220 | 0.071965 | 111.062570 |
| 132 | 133.691296 | -1.972200 | 0.144649 | 133.406020 |
| 133 | 145.102611 | -0.692987 | 0.146879 | 145.000825 |
| 134 | 151.229870 | -1.006433 | 0.165523 | 151.063283 |
| 135 | 154.285882 | -1.029977 | 0.186058 | 154.094246 |
| 136 | 285.625457 | -3.665848 | 0.340515 | 284.377182 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -10.990171
G0W0 LUMO energy (eV): 0.679219
G0W0 HOMO-LUMO gap (eV): 11.669390
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.7430103308
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.7430103308
Tr@RPA@G0W0 total energy = -191.5332477792
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.169949 | 4.624559 |
| 2 | 0.252020 | 6.857814 |
| 3 | 0.278109 | 7.567720 |
| 4 | 0.288477 | 7.849847 |
| 5 | 0.291237 | 7.924975 |
| 6 | 0.297538 | 8.096417 |
| 7 | 0.306080 | 8.328869 |
| 8 | 0.308496 | 8.394594 |
| 9 | 0.321151 | 8.738967 |
| 10 | 0.325402 | 8.854650 |
| 11 | 0.326680 | 8.889412 |
| 12 | 0.328961 | 8.951476 |
| 13 | 0.337351 | 9.179778 |
| 14 | 0.342722 | 9.325947 |
| 15 | 0.347183 | 9.447321 |
| 16 | 0.349071 | 9.498697 |
| 17 | 0.354598 | 9.649111 |
| 18 | 0.356426 | 9.698837 |
| 19 | 0.359192 | 9.774105 |
| 20 | 0.360081 | 9.798297 |
| 21 | 0.360390 | 9.806713 |
| 22 | 0.374156 | 10.181297 |
| 23 | 0.379358 | 10.322851 |
| 24 | 0.384069 | 10.451047 |
| 25 | 0.389436 | 10.597086 |
| 26 | 0.389761 | 10.605948 |
| 27 | 0.396958 | 10.801789 |
| 28 | 0.398884 | 10.854186 |
| 29 | 0.402295 | 10.947000 |
| 30 | 0.405066 | 11.022417 |
| 31 | 0.406667 | 11.065974 |
| 32 | 0.406762 | 11.068553 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 4.624559 eV
--------------------------------
14 -> 19 = 0.631112
14 -> 21 = -0.179563
14 -> 25 = 0.216059
14 -> 32 = -0.093693
14 -> 36 = 0.086854
--------------------------------
Excitation n. 2: 6.857814 eV
--------------------------------
15 -> 19 = 0.685054
15 -> 25 = 0.107407
15 <- 19 = -0.070896
--------------------------------
Excitation n. 3: 7.567720 eV
--------------------------------
14 -> 16 = 0.456004
14 -> 17 = -0.323978
14 -> 18 = -0.316198
14 -> 20 = -0.119069
14 -> 29 = -0.208814
15 -> 19 = -0.101803
--------------------------------
Excitation n. 4: 7.849847 eV
--------------------------------
12 -> 19 = 0.157373
14 -> 19 = -0.239233
14 -> 21 = -0.464500
14 -> 24 = 0.214591
14 -> 25 = 0.091502
14 -> 32 = -0.329973
14 -> 36 = 0.085591
15 -> 16 = -0.131004
--------------------------------
Excitation n. 5: 7.924975 eV
--------------------------------
14 -> 21 = 0.091099
15 -> 16 = -0.646546
15 -> 22 = 0.093505
15 -> 26 = 0.136177
15 -> 27 = -0.089735
15 -> 29 = 0.113679
--------------------------------
Excitation n. 6: 8.096417 eV
--------------------------------
14 -> 16 = -0.268310
14 -> 17 = -0.529118
14 -> 18 = 0.223614
14 -> 20 = -0.175390
14 -> 23 = 0.124568
14 -> 26 = 0.088034
14 -> 27 = -0.096630
14 -> 28 = 0.150881
--------------------------------
Excitation n. 7: 8.328869 eV
--------------------------------
14 -> 16 = 0.401325
14 -> 18 = 0.437394
14 -> 20 = 0.122054
14 -> 22 = -0.291688
14 -> 26 = -0.112162
14 -> 28 = 0.074938
14 -> 29 = 0.078444
--------------------------------
Excitation n. 8: 8.394594 eV
--------------------------------
15 -> 17 = -0.641900
15 -> 18 = 0.119439
15 -> 27 = -0.117099
15 -> 28 = 0.182421
15 -> 30 = 0.078989
--------------------------------
Excitation n. 9: 8.738967 eV
--------------------------------
12 -> 19 = -0.341294
12 -> 25 = -0.090831
14 -> 21 = -0.428821
14 -> 24 = -0.213878
14 -> 25 = -0.317114
14 -> 32 = 0.167213
--------------------------------
Excitation n. 10: 8.854650 eV
--------------------------------
12 -> 19 = -0.077911
15 -> 16 = -0.071034
15 -> 17 = -0.127894
15 -> 18 = -0.630077
15 -> 23 = -0.166059
15 -> 26 = 0.075600
15 -> 29 = -0.148730
15 -> 31 = 0.085946
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.669390 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 4.624559 4.275254 -0.349305 1.030400
2 6.857814 6.699787 -0.158026 1.023002
3 7.567720 7.529479 -0.038241 1.004384
4 7.849847 7.706501 -0.143346 1.012393
5 7.924975 7.888651 -0.036324 1.004766
6 8.096417 8.074993 -0.021424 1.002088
7 8.328869 8.308261 -0.020608 1.000149
8 8.394594 8.362184 -0.032409 1.003944
9 8.738967 8.624186 -0.114781 1.011868
10 8.854650 8.830873 -0.023776 1.002858
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.191906 | 5.222035 |
| 2 | 0.198811 | 5.409916 |
| 3 | 0.270497 | 7.360591 |
| 4 | 0.291038 | 7.919549 |
| 5 | 0.292601 | 7.962073 |
| 6 | 0.293944 | 7.998626 |
| 7 | 0.304009 | 8.272494 |
| 8 | 0.305856 | 8.322762 |
| 9 | 0.311083 | 8.465011 |
| 10 | 0.320391 | 8.718286 |
| 11 | 0.325802 | 8.865528 |
| 12 | 0.327862 | 8.921577 |
| 13 | 0.333780 | 9.082617 |
| 14 | 0.338734 | 9.217432 |
| 15 | 0.340486 | 9.265105 |
| 16 | 0.344397 | 9.371514 |
| 17 | 0.354968 | 9.659170 |
| 18 | 0.356345 | 9.696645 |
| 19 | 0.357367 | 9.724453 |
| 20 | 0.361833 | 9.845974 |
| 21 | 0.369308 | 10.049379 |
| 22 | 0.369644 | 10.058531 |
| 23 | 0.377015 | 10.259102 |
| 24 | 0.377302 | 10.266922 |
| 25 | 0.389109 | 10.588203 |
| 26 | 0.392394 | 10.677596 |
| 27 | 0.397056 | 10.804448 |
| 28 | 0.399815 | 10.879530 |
| 29 | 0.403948 | 10.991977 |
| 30 | 0.406065 | 11.049602 |
| 31 | 0.407536 | 11.089610 |
| 32 | 0.408035 | 11.103190 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 5.222035 eV
--------------------------------
14 -> 19 = -0.666688
14 -> 21 = 0.129947
14 -> 25 = -0.191331
--------------------------------
Excitation n. 2: 5.409916 eV
--------------------------------
15 -> 19 = 0.681651
15 -> 21 = -0.074973
15 -> 25 = 0.144729
15 -> 32 = 0.084341
--------------------------------
Excitation n. 3: 7.360591 eV
--------------------------------
14 -> 16 = -0.485121
14 -> 17 = 0.383955
14 -> 18 = 0.184946
14 -> 20 = 0.092508
14 -> 28 = -0.115549
14 -> 29 = 0.215176
--------------------------------
Excitation n. 4: 7.919549 eV
--------------------------------
15 -> 16 = -0.655333
15 -> 18 = 0.071112
15 -> 22 = 0.085801
15 -> 26 = 0.147679
15 -> 27 = -0.078889
15 -> 29 = 0.120812
--------------------------------
Excitation n. 5: 7.962073 eV
--------------------------------
14 -> 19 = -0.143979
14 -> 21 = -0.562296
14 -> 24 = 0.209713
14 -> 25 = 0.109211
14 -> 32 = -0.303965
--------------------------------
Excitation n. 6: 7.998626 eV
--------------------------------
14 -> 16 = -0.435101
14 -> 17 = -0.476213
14 -> 20 = -0.141481
14 -> 23 = 0.083454
14 -> 26 = 0.139747
14 -> 27 = -0.120371
14 -> 28 = 0.095275
--------------------------------
Excitation n. 7: 8.272494 eV
--------------------------------
13 -> 19 = -0.504596
13 -> 21 = 0.118260
13 -> 25 = -0.161834
15 -> 21 = 0.340555
15 -> 24 = -0.114384
15 -> 25 = -0.137890
15 -> 32 = 0.222035
--------------------------------
Excitation n. 8: 8.322762 eV
--------------------------------
14 -> 16 = -0.140792
14 -> 17 = 0.134710
14 -> 18 = -0.602709
14 -> 20 = -0.102490
14 -> 22 = 0.167686
14 -> 23 = -0.109229
14 -> 26 = 0.077357
14 -> 28 = -0.090767
14 -> 29 = -0.115706
14 -> 30 = -0.086600
--------------------------------
Excitation n. 9: 8.465011 eV
--------------------------------
15 -> 17 = -0.653452
15 -> 18 = 0.118935
15 -> 27 = -0.114392
15 -> 28 = 0.163995
--------------------------------
Excitation n. 10: 8.718286 eV
--------------------------------
13 -> 19 = -0.396811
13 -> 21 = 0.089570
13 -> 25 = -0.127842
15 -> 21 = -0.527533
15 -> 25 = 0.078857
15 -> 32 = -0.154637
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.669390 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 5.222035 4.914419 -0.307615 1.041807
2 5.409916 4.873600 -0.536315 1.056434
3 7.360591 7.365525 0.004934 0.996104
4 7.919549 7.855738 -0.063812 1.008636
5 7.962073 7.798840 -0.163234 1.017421
6 7.998626 8.013551 0.014925 0.993718
7 8.272494 7.641413 -0.631081 1.066647
8 8.322762 8.284261 -0.038501 1.004237
9 8.465011 8.416655 -0.048356 1.006620
10 8.718286 8.579768 -0.138518 1.014034
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.5997472847
Tr@BSE@G0W0 correlation energy (triplet) = -0.0924081099
Tr@BSE@G0W0 correlation energy = -0.6921553947
Tr@BSE@G0W0 total energy = -191.4823928431
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 6966.883 seconds
Total CPU time for QuAcK = 7177.460 seconds
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