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BSEdyn/Data/N2_aVTZ_full.out

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Done with results
2020-06-10 22:46:47 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 7
Number of spin-down electron 7
Total number of electron 14
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -1.0400863200
Atom n. 2
Z = 7.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.0400863200
------------------
Nuclear repulsion energy = 23.5557371815
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
11420.0000000000 0.0005230000
1712.0000000000 0.0040450000
389.3000000000 0.0207750000
110.0000000000 0.0807270000
35.5700000000 0.2330740000
12.5400000000 0.4335010000
4.6440000000 0.3474720000
0.5118000000 -0.0085080000
s-type shell with K = 8
Exponents Contraction
11420.0000000000 -0.0001150000
1712.0000000000 -0.0008950000
389.3000000000 -0.0046240000
110.0000000000 -0.0185280000
35.5700000000 -0.0573390000
12.5400000000 -0.1320760000
4.6440000000 -0.1725100000
0.5118000000 0.5999440000
s-type shell with K = 1
Exponents Contraction
1.2930000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1787000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0576000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
26.6300000000 0.0146700000
5.9480000000 0.0917640000
1.7420000000 0.2986830000
p-type shell with K = 1
Exponents Contraction
0.5550000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1725000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0491000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.6540000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.4690000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.0930000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.3640000000 1.0000000000
------------------
Atom n. 2
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
11420.0000000000 0.0005230000
1712.0000000000 0.0040450000
389.3000000000 0.0207750000
110.0000000000 0.0807270000
35.5700000000 0.2330740000
12.5400000000 0.4335010000
4.6440000000 0.3474720000
0.5118000000 -0.0085080000
s-type shell with K = 8
Exponents Contraction
11420.0000000000 -0.0001150000
1712.0000000000 -0.0008950000
389.3000000000 -0.0046240000
110.0000000000 -0.0185280000
35.5700000000 -0.0573390000
12.5400000000 -0.1320760000
4.6440000000 -0.1725100000
0.5118000000 0.5999440000
s-type shell with K = 1
Exponents Contraction
1.2930000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1787000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0576000000 1.0000000000
p-type shell with K = 3
Exponents Contraction
26.6300000000 0.0146700000
5.9480000000 0.0917640000
1.7420000000 0.2986830000
p-type shell with K = 1
Exponents Contraction
0.5550000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1725000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0491000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.6540000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.4690000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1510000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.0930000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.3640000000 1.0000000000
------------------
Number of shells 28
------------------
------------------
Number of basis functions 110
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 7 N 0.000000 0.000000 -0.550390
2 7 N 0.000000 0.000000 0.550390
-----------------------------------------------------------------------
Nuclear repulsion :
23.555735477
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-5 S 0.0000 0.0000 -1.0401 1.14200000e+04 5.23000000e-04
1.71200000e+03 4.04500000e-03
3.89300000e+02 2.07750000e-02
1.10000000e+02 8.07270000e-02
3.55700000e+01 2.33074000e-01
1.25400000e+01 4.33501000e-01
4.64400000e+00 3.47472000e-01
5.11800000e-01 -8.50800000e-03
1.14200000e+04 -1.15000000e-04
1.71200000e+03 -8.95000000e-04
3.89300000e+02 -4.62400000e-03
1.10000000e+02 -1.85280000e-02
3.55700000e+01 -5.73390000e-02
1.25400000e+01 -1.32076000e-01
4.64400000e+00 -1.72510000e-01
5.11800000e-01 5.99944000e-01
1.29300000e+00 1.00000000e+00
1.78700000e-01 1.00000000e+00
5.76000000e-02 1.00000000e+00
-----------------------------------------------------------------------
6-17 P 0.0000 0.0000 -1.0401 2.66300000e+01 1.46700000e-02
5.94800000e+00 9.17640000e-02
1.74200000e+00 2.98683000e-01
5.55000000e-01 1.00000000e+00
1.72500000e-01 1.00000000e+00
4.91000000e-02 1.00000000e+00
-----------------------------------------------------------------------
18-35 D 0.0000 0.0000 -1.0401 1.65400000e+00 1.00000000e+00
4.69000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
36-55 F 0.0000 0.0000 -1.0401 1.09300000e+00 1.00000000e+00
3.64000000e-01 1.00000000e+00
-----------------------------------------------------------------------
56-60 S 0.0000 0.0000 1.0401 1.14200000e+04 5.23000000e-04
1.71200000e+03 4.04500000e-03
3.89300000e+02 2.07750000e-02
1.10000000e+02 8.07270000e-02
3.55700000e+01 2.33074000e-01
1.25400000e+01 4.33501000e-01
4.64400000e+00 3.47472000e-01
5.11800000e-01 -8.50800000e-03
1.14200000e+04 -1.15000000e-04
1.71200000e+03 -8.95000000e-04
3.89300000e+02 -4.62400000e-03
1.10000000e+02 -1.85280000e-02
3.55700000e+01 -5.73390000e-02
1.25400000e+01 -1.32076000e-01
4.64400000e+00 -1.72510000e-01
5.11800000e-01 5.99944000e-01
1.29300000e+00 1.00000000e+00
1.78700000e-01 1.00000000e+00
5.76000000e-02 1.00000000e+00
-----------------------------------------------------------------------
61-72 P 0.0000 0.0000 1.0401 2.66300000e+01 1.46700000e-02
5.94800000e+00 9.17640000e-02
1.74200000e+00 2.98683000e-01
5.55000000e-01 1.00000000e+00
1.72500000e-01 1.00000000e+00
4.91000000e-02 1.00000000e+00
-----------------------------------------------------------------------
73-90 D 0.0000 0.0000 1.0401 1.65400000e+00 1.00000000e+00
4.69000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
91-110F 0.0000 0.0000 1.0401 1.09300000e+00 1.00000000e+00
3.64000000e-01 1.00000000e+00
-----------------------------------------------------------------------
406 significant shell pairs computed in 0.167058 seconds
1
2
3
4
5
8
11
14
17
23
29
35
45
55
56
57
58
59
60
63
66
69
72
78
84
90
100
Computed ERIs in 17.291129 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 6.393 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -70.0472671895 | 1.502921 | 0.000848 |
| 2 | -132.8271402910 | 1.229608 | 0.167258 |
| 3 | -108.4876629063 | 0.143596 | 0.646515 |
| 4 | -108.9861007309 | 0.022406 | 0.684473 |
| 5 | -109.0217206132 | 0.010280 | 0.690036 |
| 6 | -109.0178981593 | 0.003795 | 0.692765 |
| 7 | -108.9897338456 | 0.000634 | 0.693675 |
| 8 | -108.9851382961 | 0.000062 | 0.693746 |
| 9 | -108.9849755036 | 0.000008 | 0.693748 |
| 10 | -108.9849995544 | 0.000001 | 0.693749 |
| 11 | -108.9849977582 | 0.000000 | 0.693749 |
| 12 | -108.9849986565 | 0.000000 | 0.693749 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -194.1277668560
Kinetic energy = 108.7341153515
Potential energy = -302.8618822075
-----------------------------------------
Two-electron energy = 61.5870310180
Coulomb energy = 74.6849944022
Exchange energy = -13.0979633842
-----------------------------------------
Electronic energy = -132.5407358380
Nuclear repulsion = 23.5557371815
Hartree-Fock energy = -108.9849986565
-----------------------------------------
HF HOMO energy (eV) = -16.677647
HF LUMO energy (eV) = 2.200228
HF HOMO-LUMO gap (eV) = 18.877875
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 -0.70441585 0.70496233 -0.02130615 -0.00031984 -0.00724948
2 0.00823022 -0.00814034 0.61671807 -0.64343785 -0.25160444
3 -0.03385036 0.03468288 0.09034334 -0.09495691 -0.03567655
4 0.00927734 -0.07177063 0.10058321 -0.48047594 -0.24534583
5 0.00124032 -0.00485397 -0.00213115 -0.11592231 -0.03533199
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.00693011 0.00605684 0.35084187 0.32954840 0.70810347
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00340657 -0.00200384 0.10988494 0.14013331 0.28305719
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00267165 -0.03849891 0.03329567 -0.04628268 0.13497869
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00030469 -0.00109247 -0.00710712 -0.01515429 0.00168784
18 -0.00144073 0.00165271 -0.00702896 -0.00214001 -0.00746957
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
21 -0.00144073 0.00165271 -0.00702896 -0.00214001 -0.00746957
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00229653 0.00251703 0.02360066 0.00253392 0.01962986
24 -0.00532480 0.00709587 -0.00929455 0.00395065 -0.00656478
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.00532480 0.00709587 -0.00929455 0.00395065 -0.00656478
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 -0.00411787 0.00707087 0.00905950 0.01162561 0.01521819
30 -0.00176941 -0.00086456 0.00179542 0.00578325 0.00371277
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00176941 -0.00086456 0.00179542 0.00578325 0.00371277
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00044485 -0.00813776 0.00081727 -0.01474696 0.00947977
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -0.00087723 0.00086742 -0.00019787 0.00378082 0.00090950
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 -0.00087723 0.00086742 -0.00019787 0.00378082 0.00090950
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00155722 0.00302582 0.01511782 0.00671062 0.01535233
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00072476 0.00344256 -0.00151253 0.01181102 0.00471699
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
53 -0.00072476 0.00344256 -0.00151253 0.01181102 0.00471699
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
55 -0.00052101 0.00663957 -0.01271840 0.02429441 0.00635061
56 -0.70441585 -0.70496233 -0.02130615 0.00031984 -0.00724948
57 0.00823022 0.00814034 0.61671807 0.64343785 -0.25160444
58 -0.03385036 -0.03468288 0.09034334 0.09495691 -0.03567655
59 0.00927734 0.07177063 0.10058321 0.48047594 -0.24534583
60 0.00124032 0.00485397 -0.00213115 0.11592231 -0.03533199
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00693011 0.00605684 -0.35084187 0.32954840 -0.70810347
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00340657 -0.00200384 -0.10988494 0.14013331 -0.28305719
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 -0.00267165 -0.03849891 -0.03329567 -0.04628268 -0.13497869
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
72 -0.00030469 -0.00109247 0.00710712 -0.01515429 -0.00168784
73 -0.00144073 -0.00165271 -0.00702896 0.00214001 -0.00746957
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
76 -0.00144073 -0.00165271 -0.00702896 0.00214001 -0.00746957
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 -0.00229653 -0.00251703 0.02360066 -0.00253392 0.01962986
79 -0.00532480 -0.00709587 -0.00929455 -0.00395065 -0.00656478
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
82 -0.00532480 -0.00709587 -0.00929455 -0.00395065 -0.00656478
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84 -0.00411787 -0.00707087 0.00905950 -0.01162561 0.01521819
85 -0.00176941 0.00086456 0.00179542 -0.00578325 0.00371277
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
88 -0.00176941 0.00086456 0.00179542 -0.00578325 0.00371277
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
90 -0.00044485 0.00813776 0.00081727 0.01474696 0.00947977
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 0.00087723 0.00086742 0.00019787 0.00378082 -0.00090950
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
98 0.00087723 0.00086742 0.00019787 0.00378082 -0.00090950
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
100 0.00155722 0.00302582 -0.01511782 0.00671062 -0.01535233
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
103 0.00072476 0.00344256 0.00151253 0.01181102 -0.00471699
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
108 0.00072476 0.00344256 0.00151253 0.01181102 -0.00471699
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
110 0.00052101 0.00663957 0.01271840 0.02429441 -0.00635061
6 7 8 9 10
1 0.00000000 0.00000000 0.00238369 0.00653313 0.00000000
2 0.00000000 0.00000000 0.09007170 0.12982043 0.00000000
3 0.00000000 0.00000000 -0.07724942 0.15769038 0.00000000
4 0.00000000 0.00000000 0.65451279 -0.49949610 0.00000000
5 0.00000000 0.00000000 17.68004666 -1.64827281 0.00000000
6 -0.61930536 -0.18262666 0.00000000 0.00000000 -0.37794254
7 -0.18262666 0.61930536 0.00000000 0.00000000 -0.11142208
8 0.00000000 0.00000000 -0.03863764 -0.11075022 0.00000000
9 -0.26770577 -0.07894363 0.00000000 0.00000000 -0.23668585
10 -0.07894363 0.26770577 0.00000000 0.00000000 -0.06977788
11 0.00000000 0.00000000 0.31182133 -0.06434472 0.00000000
12 -0.13421375 -0.03957823 0.00000000 0.00000000 -0.35037547
13 -0.03957823 0.13421375 0.00000000 0.00000000 -0.10329497
14 0.00000000 0.00000000 0.14417803 0.01133788 0.00000000
15 -0.01044525 -0.00308019 0.00000000 0.00000000 -1.81155083
16 -0.00308019 0.01044525 0.00000000 0.00000000 -0.53406733
17 0.00000000 0.00000000 4.27818319 0.65020334 0.00000000
18 0.00000000 0.00000000 -0.01367011 0.02507208 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 -0.01919785 -0.00566124 0.00000000 0.00000000 0.00911433
21 0.00000000 0.00000000 -0.01367011 0.02507208 0.00000000
22 -0.00566124 0.01919785 0.00000000 0.00000000 0.00268702
23 0.00000000 0.00000000 -0.00781094 0.01531952 0.00000000
24 0.00000000 0.00000000 -0.16899344 0.18715240 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 -0.03493922 -0.01030321 0.00000000 0.00000000 -0.03175657
27 0.00000000 0.00000000 -0.16899344 0.18715240 0.00000000
28 -0.01030321 0.03493922 0.00000000 0.00000000 -0.00936223
29 0.00000000 0.00000000 0.00846213 0.29407322 0.00000000
30 0.00000000 0.00000000 -0.86208901 0.40144145 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00663730 -0.00195727 0.00000000 0.00000000 -0.21087035
33 0.00000000 0.00000000 -0.86208901 0.40144145 0.00000000
34 -0.00195727 0.00663729 0.00000000 0.00000000 -0.06216716
35 0.00000000 0.00000000 -0.56111217 0.80546035 0.00000000
36 -0.00976864 -0.00288067 0.00000000 0.00000000 -0.01467706
37 -0.00128827 0.00436867 0.00000000 0.00000000 -0.00193508
38 0.00000000 0.00000000 -0.00162926 0.00101096 0.00000000
39 -0.00436867 -0.00128827 0.00000000 0.00000000 -0.00656378
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.01505763 -0.00444034 0.00000000 0.00000000 -0.00386916
42 -0.00288067 0.00976864 0.00000000 0.00000000 -0.00432698
43 0.00000000 0.00000000 -0.00162926 0.00101096 0.00000000
44 -0.00444034 0.01505763 0.00000000 0.00000000 -0.00114067
45 0.00000000 0.00000000 0.02574473 0.00973152 0.00000000
46 -0.02062615 -0.00608244 0.00000000 0.00000000 -0.07920811
47 -0.00272015 0.00922430 0.00000000 0.00000000 -0.01044312
48 0.00000000 0.00000000 0.09760035 0.01168001 0.00000000
49 -0.00922429 -0.00272015 0.00000000 0.00000000 -0.03542294
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.01041031 -0.00306989 0.00000000 0.00000000 -0.08199930
52 -0.00608244 0.02062615 0.00000000 0.00000000 -0.02335152
53 0.00000000 0.00000000 0.09760035 0.01168001 0.00000000
54 -0.00306989 0.01041031 0.00000000 0.00000000 -0.02417440
55 0.00000000 0.00000000 0.27687326 0.17935057 0.00000000
56 0.00000000 0.00000000 -0.00238369 0.00653313 0.00000000
57 0.00000000 0.00000000 -0.09007170 0.12982043 0.00000000
58 0.00000000 0.00000000 0.07724942 0.15769038 0.00000000
59 0.00000000 0.00000000 -0.65451279 -0.49949610 0.00000000
60 0.00000000 0.00000000 -17.68004666 -1.64827281 0.00000000
61 -0.61930536 -0.18262666 0.00000000 0.00000000 0.37794254
62 -0.18262666 0.61930536 0.00000000 0.00000000 0.11142208
63 0.00000000 0.00000000 -0.03863764 0.11075022 0.00000000
64 -0.26770577 -0.07894363 0.00000000 0.00000000 0.23668585
65 -0.07894363 0.26770577 0.00000000 0.00000000 0.06977788
66 0.00000000 0.00000000 0.31182133 0.06434472 0.00000000
67 -0.13421375 -0.03957823 0.00000000 0.00000000 0.35037548
68 -0.03957823 0.13421375 0.00000000 0.00000000 0.10329497
69 0.00000000 0.00000000 0.14417803 -0.01133787 0.00000000
70 -0.01044525 -0.00308019 0.00000000 0.00000000 1.81155083
71 -0.00308019 0.01044525 0.00000000 0.00000000 0.53406733
72 0.00000000 0.00000000 4.27818319 -0.65020334 0.00000000
73 0.00000000 0.00000000 0.01367011 0.02507208 0.00000000
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.01919785 0.00566124 0.00000000 0.00000000 0.00911433
76 0.00000000 0.00000000 0.01367011 0.02507208 0.00000000
77 0.00566124 -0.01919785 0.00000000 0.00000000 0.00268702
78 0.00000000 0.00000000 0.00781094 0.01531952 0.00000000
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39 0.70725199 -2.40255196 0.00000000 0.74312232 -2.69291516
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.65709670 -2.23217324 0.00000000 0.69253784 -2.50960789
42 -5.37226951 -1.58146352 0.00000000 -6.02154136 -1.66167202
43 0.00000000 0.00000000 2.52606868 0.00000000 0.00000000
44 -2.23217324 -0.65709670 0.00000000 -2.50960789 -0.69253784
45 0.00000000 0.00000000 5.21546153 0.00000000 0.00000000
46 0.80818137 -2.74541150 0.00000000 1.15732089 -4.19388154
47 -1.22778535 -0.36142970 0.00000000 -1.87556084 -0.51756964
48 0.00000000 0.00000000 1.78227598 0.00000000 0.00000000
49 0.36142970 -1.22778535 0.00000000 0.51756964 -1.87556084
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.45257375 -1.53740390 0.00000000 0.11855251 -0.42960874
52 -2.74541150 -0.80818137 0.00000000 -4.19388154 -1.15732089
53 0.00000000 0.00000000 1.78227598 0.00000000 0.00000000
54 -1.53740390 -0.45257375 0.00000000 -0.42960874 -0.11855251
55 0.00000000 0.00000000 4.23582926 0.00000000 0.00000000
56 0.00000000 0.00000000 -1.45321490 0.00000000 0.00000000
57 0.00000000 0.00000000 -3.83672421 0.00000000 0.00000000
58 0.00000000 0.00000000 0.91232857 0.00000000 0.00000000
59 0.00000000 0.00000000 3.22005272 0.00000000 0.00000000
60 0.00000000 0.00000000 0.15218087 0.00000000 0.00000000
61 1.61217327 -5.47659127 0.00000000 -1.87895658 6.80893376
62 -5.47659127 -1.61217327 0.00000000 6.80893376 1.87895658
63 0.00000000 0.00000000 -5.85421701 0.00000000 0.00000000
64 -3.02813044 10.28663172 0.00000000 3.61867862 -13.11331159
65 10.28663172 3.02813044 0.00000000 -13.11331159 -3.61867862
66 0.00000000 0.00000000 9.88462482 0.00000000 0.00000000
67 -0.78302344 2.65994941 0.00000000 2.56079087 -9.27975432
68 2.65994941 0.78302344 0.00000000 -9.27975432 -2.56079087
69 0.00000000 0.00000000 6.08711637 0.00000000 0.00000000
70 0.07045643 -0.23934220 0.00000000 -0.02091099 0.07577691
71 -0.23934220 -0.07045643 0.00000000 0.07577691 0.02091099
72 0.00000000 0.00000000 -0.40752813 0.00000000 0.00000000
73 0.00000000 0.00000000 0.04980166 0.00000000 0.00000000
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.00290629 -0.00987273 0.00000000 0.05179187 -0.18768259
76 0.00000000 0.00000000 0.04980166 0.00000000 0.00000000
77 -0.00987273 -0.00290629 0.00000000 -0.18768259 -0.05179187
78 0.00000000 0.00000000 -0.27270881 0.00000000 0.00000000
79 0.00000000 0.00000000 -0.32493684 0.00000000 0.00000000
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 -0.02132823 0.07245251 0.00000000 -0.65573201 2.37623152
82 0.00000000 0.00000000 -0.32493684 0.00000000 0.00000000
83 0.07245251 0.02132823 0.00000000 2.37623152 0.65573201
84 0.00000000 0.00000000 0.31119165 0.00000000 0.00000000
85 0.00000000 0.00000000 -0.21822805 0.00000000 0.00000000
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 -0.01813253 0.06159663 0.00000000 -0.58930305 2.13550727
88 0.00000000 0.00000000 -0.21822805 0.00000000 0.00000000
89 0.06159663 0.01813253 0.00000000 2.13550727 0.58930305
90 0.00000000 0.00000000 -1.52547176 0.00000000 0.00000000
91 1.58146352 -5.37226951 0.00000000 -1.66167202 6.02154136
92 -2.40255196 -0.70725199 0.00000000 2.69291516 0.74312232
93 0.00000000 0.00000000 -2.52606868 0.00000000 0.00000000
94 0.70725199 -2.40255196 0.00000000 -0.74312232 2.69291516
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
96 0.65709670 -2.23217324 0.00000000 -0.69253784 2.50960789
97 -5.37226951 -1.58146352 0.00000000 6.02154136 1.66167202
98 0.00000000 0.00000000 -2.52606868 0.00000000 0.00000000
99 -2.23217324 -0.65709670 0.00000000 2.50960789 0.69253784
100 0.00000000 0.00000000 -5.21546153 0.00000000 0.00000000
101 0.80818137 -2.74541150 0.00000000 -1.15732089 4.19388154
102 -1.22778535 -0.36142970 0.00000000 1.87556084 0.51756964
103 0.00000000 0.00000000 -1.78227598 0.00000000 0.00000000
104 0.36142970 -1.22778535 0.00000000 -0.51756964 1.87556084
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.45257375 -1.53740390 0.00000000 -0.11855251 0.42960874
107 -2.74541150 -0.80818137 0.00000000 4.19388154 1.15732089
108 0.00000000 0.00000000 -1.78227598 0.00000000 0.00000000
109 -1.53740390 -0.45257375 0.00000000 0.42960874 0.11855251
110 0.00000000 0.00000000 -4.23582926 0.00000000 0.00000000
106 107 108 109 110
1 -1.93380160 -2.72916616 0.20361112 6.45763730 10.60760996
2 -9.63185388 -12.38929788 -0.16700853 21.98398414 35.46376918
3 0.60552724 1.77312294 -0.65240345 -1.85937960 1.07116577
4 -4.74965519 -15.37773486 -42.07208623 4.47469825 -28.65710355
5 -0.53790369 -7.91422760 7.72919745 -0.15509570 9.14138671
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 2.33259171 -1.76786018 7.95679970 3.35091511 -3.09945348
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -3.34615896 2.40257608 -10.61433034 -4.84807327 20.18090397
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 -1.49541425 -1.91289204 -31.84666114 -3.47219170 -24.95214607
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.04997177 -1.21498376 0.92152357 -0.62796387 1.20982082
18 2.37326850 2.83028230 0.19618310 -2.17571520 -2.03079602
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
21 2.37326850 2.83028230 0.19618310 -2.17571520 -2.03079602
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 2.41304024 2.62443234 1.14995149 -1.49935200 -1.43423082
24 2.72667547 4.39214278 0.35274669 -1.93358687 -1.07596932
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 2.72667547 4.39214278 0.35274669 -1.93358687 -1.07596932
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 2.12511199 4.00258274 -0.12867739 -6.30398201 9.26838580
30 0.79735233 2.27553779 -4.08079450 0.25118694 -4.17760200
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.79735233 2.27553779 -4.08079450 0.25118694 -4.17760200
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.29441856 1.40418575 -9.20702424 -2.41543388 -7.63639472
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 0.92242797 -0.62181922 2.75500571 1.37664152 -0.94276041
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 0.92242797 -0.62181922 2.75500571 1.37664152 -0.94276041
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 1.52035769 -1.53408127 7.30625160 2.36206887 -0.27765361
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.46702533 -0.38066522 3.98932767 0.85470438 2.91357390
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
53 0.46702533 -0.38066522 3.98932767 0.85470438 2.91357390
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
55 0.70477559 -1.09737167 7.98618154 -1.64940100 9.14666971
56 -1.93380160 2.72916616 -0.20361112 6.45763730 -10.60760996
57 -9.63185388 12.38929788 0.16700853 21.98398414 -35.46376919
58 0.60552724 -1.77312294 0.65240345 -1.85937960 -1.07116577
59 -4.74965519 15.37773486 42.07208623 4.47469824 28.65710355
60 -0.53790369 7.91422760 -7.72919745 -0.15509570 -9.14138671
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -2.33259171 -1.76786018 7.95679970 -3.35091511 -3.09945348
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 3.34615896 2.40257608 -10.61433034 4.84807327 20.18090397
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 1.49541425 -1.91289204 -31.84666114 3.47219170 -24.95214607
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
72 0.04997177 -1.21498376 0.92152357 0.62796387 1.20982082
73 2.37326850 -2.83028230 -0.19618310 -2.17571520 2.03079602
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
76 2.37326850 -2.83028230 -0.19618310 -2.17571520 2.03079602
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 2.41304024 -2.62443234 -1.14995149 -1.49935200 1.43423082
79 2.72667547 -4.39214278 -0.35274669 -1.93358687 1.07596932
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
82 2.72667547 -4.39214278 -0.35274669 -1.93358687 1.07596932
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84 2.12511199 -4.00258274 0.12867739 -6.30398201 -9.26838580
85 0.79735233 -2.27553779 4.08079450 0.25118694 4.17760200
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
88 0.79735233 -2.27553779 4.08079450 0.25118694 4.17760200
89 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
90 0.29441856 -1.40418575 9.20702424 -2.41543388 7.63639472
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 -0.92242797 -0.62181922 2.75500571 -1.37664152 -0.94276041
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
98 -0.92242797 -0.62181922 2.75500571 -1.37664152 -0.94276041
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
100 -1.52035769 -1.53408127 7.30625160 -2.36206887 -0.27765361
101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
103 -0.46702533 -0.38066522 3.98932767 -0.85470438 2.91357390
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
108 -0.46702533 -0.38066522 3.98932767 -0.85470438 2.91357390
109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
110 -0.70477559 -1.09737167 7.98618154 1.64940100 9.14666971
---------------------------------------
MO energies
---------------------------------------
1
1 -15.68522336
2 -15.68174599
3 -1.46971459
4 -0.78036303
5 -0.63402091
6 -0.61289222
7 -0.61289222
8 0.08085688
9 0.09200276
10 0.11661731
11 0.11661731
12 0.11669662
13 0.11669662
14 0.15638855
15 0.20585267
16 0.20585267
17 0.24179554
18 0.40891716
19 0.41366094
20 0.41366094
21 0.43228148
22 0.48356994
23 0.51593134
24 0.51593134
25 0.57511646
26 0.57511646
27 0.58223861
28 0.58223861
29 0.59462716
30 0.59462716
31 0.60855120
32 0.82471769
33 0.82595870
34 0.82595870
35 0.83272618
36 1.13623430
37 1.23811665
38 1.34213855
39 1.34213855
40 1.37209252
41 1.37209252
42 1.44252512
43 1.44512720
44 1.44512720
45 1.44753430
46 1.44753430
47 1.45140925
48 1.49982062
49 1.49982062
50 1.57148850
51 1.57148850
52 1.70267909
53 1.70267909
54 1.71981439
55 1.71981439
56 1.91740150
57 1.91740150
58 1.93013483
59 2.02299094
60 2.10797540
61 2.15850939
62 2.15850939
63 2.31449512
64 2.31449512
65 2.54719519
66 2.70772252
67 2.86725467
68 2.86725467
69 3.67848609
70 3.96847804
71 4.12270904
72 4.12270904
73 4.35349629
74 4.39827653
75 4.39827653
76 4.53833071
77 4.53833071
78 4.54909132
79 4.54909132
80 4.66272328
81 4.66272328
82 5.04131863
83 5.04131863
84 5.07575604
85 5.07575604
86 5.12529955
87 5.15643353
88 5.15643353
89 5.35807047
90 5.59119363
91 5.59119363
92 5.67314777
93 5.67314777
94 5.74010305
95 5.74010305
96 5.90557041
97 6.68076232
98 6.86512251
99 6.86512251
100 7.37512360
101 9.64076093
102 9.64076093
103 10.52553836
104 11.47401323
105 11.47401323
106 12.33172997
107 12.82443830
108 13.74457742
109 15.42106757
110 36.53373620
Total CPU time for RHF = 2.061 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 51.343 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.694322 | 18.893462 |
| 2 | 0.694322 | 18.893462 |
| 3 | 0.707311 | 19.246903 |
| 4 | 0.707311 | 19.246903 |
| 5 | 0.716626 | 19.500378 |
| 6 | 0.729510 | 19.850965 |
| 7 | 0.729589 | 19.853123 |
| 8 | 0.730852 | 19.887502 |
| 9 | 0.731916 | 19.916451 |
| 10 | 0.731916 | 19.916451 |
| 11 | 0.742522 | 20.205066 |
| 12 | 0.742522 | 20.205066 |
| 13 | 0.749568 | 20.396778 |
| 14 | 0.752465 | 20.475608 |
| 15 | 0.752465 | 20.475608 |
| 16 | 0.760304 | 20.688925 |
| 17 | 0.767558 | 20.886329 |
| 18 | 0.767558 | 20.886329 |
| 19 | 0.771953 | 21.005918 |
| 20 | 0.771953 | 21.005918 |
| 21 | 0.792690 | 21.570181 |
| 22 | 0.818745 | 22.279183 |
| 23 | 0.848443 | 23.087302 |
| 24 | 0.848443 | 23.087302 |
| 25 | 0.856036 | 23.293932 |
| 26 | 0.856036 | 23.293932 |
| 27 | 0.863924 | 23.508558 |
| 28 | 0.873565 | 23.770909 |
| 29 | 0.875541 | 23.824677 |
| 30 | 0.875541 | 23.824677 |
| 31 | 0.881722 | 23.992874 |
| 32 | 0.898977 | 24.462405 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -426.816668 | 13.476019 | 0.822632 | -415.730865 |
| 2 | -426.722044 | 13.587789 | 0.807754 | -415.746452 |
| 3 | -39.992971 | 4.648540 | 0.666868 | -36.893008 |
| 4 | -21.234760 | 1.489150 | 0.908443 | -19.881951 |
| 5 | -17.252588 | 0.963219 | 0.926916 | -16.359764 |
| 6 | -16.677647 | -0.446624 | 0.939236 | -17.097133 |
| 7 | -16.677647 | -0.446624 | 0.939236 | -17.097133 |
| 8 | 2.200228 | -0.099669 | 0.997000 | 2.100858 |
| 9 | 2.503523 | -0.204815 | 0.993417 | 2.300056 |
| 10 | 3.173319 | -0.583197 | 0.977854 | 2.603037 |
| 11 | 3.173319 | -0.583197 | 0.977854 | 2.603037 |
| 12 | 3.175477 | -0.182307 | 0.995155 | 2.994053 |
| 13 | 3.175477 | -0.182307 | 0.995155 | 2.994053 |
| 14 | 4.255549 | -0.155538 | 0.995840 | 4.100658 |
| 15 | 5.601536 | -0.929888 | 0.967551 | 4.701823 |
| 16 | 5.601536 | -0.929888 | 0.967551 | 4.701823 |
| 17 | 6.579592 | -0.203717 | 0.994041 | 6.377089 |
| 18 | 11.127203 | -0.406999 | 0.988801 | 10.724761 |
| 19 | 11.256288 | -0.595748 | 0.984632 | 10.669695 |
| 20 | 11.256288 | -0.595748 | 0.984632 | 10.669695 |
| 21 | 11.762978 | -0.661011 | 0.981591 | 11.114136 |
| 22 | 13.158608 | -0.588834 | 0.984589 | 12.578848 |
| 23 | 14.039207 | -0.791013 | 0.979240 | 13.264615 |
| 24 | 14.039207 | -0.791013 | 0.979240 | 13.264615 |
| 25 | 15.649716 | -0.983868 | 0.969096 | 14.696254 |
| 26 | 15.649716 | -0.983868 | 0.969096 | 14.696254 |
| 27 | 15.843519 | -0.503694 | 0.983820 | 15.347976 |
| 28 | 15.843519 | -0.503694 | 0.983820 | 15.347976 |
| 29 | 16.180629 | -0.736282 | 0.977305 | 15.461057 |
| 30 | 16.180629 | -0.736282 | 0.977305 | 15.461057 |
| 31 | 16.559522 | -0.588396 | 0.980765 | 15.982443 |
| 32 | 22.441711 | -0.583255 | 0.960659 | 21.881402 |
| 33 | 22.475481 | -0.772075 | 0.919807 | 21.765321 |
| 34 | 22.475481 | -0.772075 | 0.919807 | 21.765321 |
| 35 | 22.659633 | -1.609802 | 0.887851 | 21.230369 |
| 36 | 30.918510 | -2.038052 | 0.734428 | 29.421708 |
| 37 | 33.690870 | -1.563747 | 0.676922 | 32.632335 |
| 38 | 36.521450 | -1.804905 | 0.620525 | 35.401461 |
| 39 | 36.521450 | -1.804905 | 0.620525 | 35.401461 |
| 40 | 37.336539 | -1.613878 | 0.658298 | 36.274126 |
| 41 | 37.336539 | -1.613878 | 0.658298 | 36.274126 |
| 42 | 39.253108 | -1.674309 | 0.639834 | 38.181827 |
| 43 | 39.323914 | -1.728149 | 0.509363 | 38.443659 |
| 44 | 39.323914 | -1.728149 | 0.509363 | 38.443659 |
| 45 | 39.389415 | -2.919058 | 0.172161 | 38.886868 |
| 46 | 39.389415 | -2.919058 | 0.172161 | 38.886868 |
| 47 | 39.494857 | -2.066857 | 0.261400 | 38.954582 |
| 48 | 40.812198 | -4.454121 | 0.144338 | 40.169301 |
| 49 | 40.812198 | -4.454121 | 0.144338 | 40.169301 |
| 50 | 42.762380 | -1.832831 | 0.331898 | 42.154068 |
| 51 | 42.762380 | -1.832831 | 0.331898 | 42.154068 |
| 52 | 46.332258 | -2.119127 | 0.163540 | 45.985696 |
| 53 | 46.332258 | -2.119127 | 0.163540 | 45.985696 |
| 54 | 46.798533 | 0.194602 | 0.148184 | 46.827370 |
| 55 | 46.798533 | 0.194602 | 0.148184 | 46.827370 |
| 56 | 52.175152 | -1.222931 | 0.194773 | 51.936958 |
| 57 | 52.175152 | -1.222931 | 0.194773 | 51.936958 |
| 58 | 52.521644 | -1.347246 | 0.305549 | 52.109994 |
| 59 | 55.048387 | -2.111087 | 0.174947 | 54.679059 |
| 60 | 57.360932 | -0.774863 | 0.579991 | 56.911518 |
| 61 | 58.736032 | -2.033595 | 0.284453 | 58.157570 |
| 62 | 58.736032 | -2.033595 | 0.284453 | 58.157570 |
| 63 | 62.980620 | -5.557169 | 0.119453 | 62.316802 |
| 64 | 62.980620 | -5.557169 | 0.119453 | 62.316802 |
| 65 | 69.312712 | -2.124296 | 0.265645 | 68.748402 |
| 66 | 73.680883 | 0.931164 | 0.050072 | 73.727508 |
| 67 | 78.021974 | -0.666053 | 0.104890 | 77.952111 |
| 68 | 78.021974 | -0.666053 | 0.104890 | 77.952111 |
| 69 | 100.096705 | -0.444554 | 0.085262 | 100.058802 |
| 70 | 107.987788 | -2.026192 | 0.101144 | 107.782851 |
| 71 | 112.184627 | -4.314845 | 0.137925 | 111.589502 |
| 72 | 112.184627 | -4.314845 | 0.137925 | 111.589502 |
| 73 | 118.464668 | -5.266230 | 0.132925 | 117.764656 |
| 74 | 119.683200 | -1.202676 | 0.064162 | 119.606034 |
| 75 | 119.683200 | -1.202676 | 0.064162 | 119.606034 |
| 76 | 123.494269 | -0.610458 | 0.251665 | 123.340638 |
| 77 | 123.494269 | -0.610458 | 0.251665 | 123.340638 |
| 78 | 123.787080 | 5.243624 | 0.040222 | 123.997990 |
| 79 | 123.787080 | 5.243624 | 0.040222 | 123.997990 |
| 80 | 126.879163 | 1.939598 | 0.057852 | 126.991372 |
| 81 | 126.879163 | 1.939598 | 0.057852 | 126.991372 |
| 82 | 137.181267 | -2.469998 | 0.567200 | 135.780286 |
| 83 | 137.181267 | -2.469998 | 0.567200 | 135.780286 |
| 84 | 138.118357 | -2.848771 | 0.235945 | 137.446203 |
| 85 | 138.118357 | -2.848771 | 0.235945 | 137.446203 |
| 86 | 139.466505 | -3.747539 | 0.146522 | 138.917409 |
| 87 | 140.313703 | -3.101585 | 0.283440 | 139.434590 |
| 88 | 140.313703 | -3.101585 | 0.283440 | 139.434590 |
| 89 | 145.800524 | -25.279674 | 0.008585 | 145.583486 |
| 90 | 152.144128 | -2.338379 | 0.126024 | 151.849437 |
| 91 | 152.144128 | -2.338379 | 0.126024 | 151.849437 |
| 92 | 154.374214 | -3.934425 | 0.144364 | 153.806224 |
| 93 | 154.374214 | -3.934425 | 0.144364 | 153.806224 |
| 94 | 156.196160 | 2.325498 | 0.111493 | 156.455437 |
| 95 | 156.196160 | 2.325498 | 0.111493 | 156.455437 |
| 96 | 160.698756 | -4.373831 | 0.057707 | 160.446358 |
| 97 | 181.792802 | 10.208681 | 0.015761 | 181.953701 |
| 98 | 186.809499 | -6.590388 | 0.055532 | 186.443518 |
| 99 | 186.809499 | -6.590388 | 0.055532 | 186.443518 |
| 100 | 200.687335 | -2.460275 | 0.045144 | 200.576269 |
| 101 | 262.338467 | -1.446405 | 0.190781 | 262.062521 |
| 102 | 262.338467 | -1.446405 | 0.190781 | 262.062521 |
| 103 | 286.414487 | -0.431897 | 0.276770 | 286.294951 |
| 104 | 312.223803 | -5.040249 | 0.118550 | 311.626283 |
| 105 | 312.223803 | -5.040249 | 0.118550 | 311.626283 |
| 106 | 335.563465 | -2.873760 | 0.553523 | 333.972773 |
| 107 | 348.970741 | -4.660860 | 0.470640 | 346.777155 |
| 108 | 374.009002 | -1.099624 | 0.457246 | 373.506203 |
| 109 | 419.628623 | -1.533202 | 0.383430 | 419.040746 |
| 110 | 994.133598 | -3.647949 | 0.636008 | 991.813473 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -17.097133
G0W0 LUMO energy (eV): 2.100858
G0W0 HOMO-LUMO gap (eV): 19.197991
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.4937853558
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.4937853558
Tr@RPA@G0W0 total energy = -109.4787840123
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.371413 | 10.106657 |
| 2 | 0.382767 | 10.415608 |
| 3 | 0.382767 | 10.415608 |
| 4 | 0.395136 | 10.752204 |
| 5 | 0.395136 | 10.752204 |
| 6 | 0.499625 | 13.595489 |
| 7 | 0.513649 | 13.977102 |
| 8 | 0.513649 | 13.977102 |
| 9 | 0.513722 | 13.979075 |
| 10 | 0.523437 | 14.243450 |
| 11 | 0.523437 | 14.243450 |
| 12 | 0.541584 | 14.737249 |
| 13 | 0.545867 | 14.853810 |
| 14 | 0.545867 | 14.853810 |
| 15 | 0.547935 | 14.910078 |
| 16 | 0.548769 | 14.932770 |
| 17 | 0.548769 | 14.932770 |
| 18 | 0.553800 | 15.069657 |
| 19 | 0.553800 | 15.069657 |
| 20 | 0.557224 | 15.162830 |
| 21 | 0.573244 | 15.598773 |
| 22 | 0.573244 | 15.598773 |
| 23 | 0.575021 | 15.647113 |
| 24 | 0.600313 | 16.335362 |
| 25 | 0.600313 | 16.335362 |
| 26 | 0.602134 | 16.384912 |
| 27 | 0.602134 | 16.384912 |
| 28 | 0.602406 | 16.392304 |
| 29 | 0.614806 | 16.729718 |
| 30 | 0.653629 | 17.786144 |
| 31 | 0.653629 | 17.786144 |
| 32 | 0.654789 | 17.817709 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 10.106657 eV
--------------------------------
6 -> 11 = 0.382459
6 -> 16 = 0.316477
7 -> 10 = 0.382459
7 -> 15 = -0.316477
--------------------------------
Excitation n. 2: 10.415608 eV
--------------------------------
5 -> 10 = -0.558134
5 -> 15 = 0.425825
--------------------------------
Excitation n. 3: 10.415608 eV
--------------------------------
5 -> 11 = -0.558134
5 -> 16 = -0.425825
--------------------------------
Excitation n. 4: 10.752204 eV
--------------------------------
6 -> 10 = 0.191398
6 -> 11 = -0.342262
6 -> 15 = -0.149403
6 -> 16 = -0.267061
7 -> 10 = 0.342262
7 -> 11 = 0.191398
7 -> 15 = -0.267061
7 -> 16 = 0.149403
--------------------------------
Excitation n. 5: 10.752204 eV
--------------------------------
6 -> 10 = -0.342262
6 -> 11 = -0.191398
6 -> 15 = 0.267061
6 -> 16 = -0.149403
7 -> 10 = 0.191398
7 -> 11 = -0.342262
7 -> 15 = -0.149403
7 -> 16 = -0.267061
--------------------------------
Excitation n. 6: 13.595489 eV
--------------------------------
5 -> 9 = -0.677970
5 -> 14 = 0.161774
5 -> 21 = -0.090594
--------------------------------
Excitation n. 7: 13.977102 eV
--------------------------------
5 -> 13 = 0.204654
7 -> 9 = -0.640025
7 -> 14 = 0.184864
7 -> 21 = -0.110256
--------------------------------
Excitation n. 8: 13.977102 eV
--------------------------------
5 -> 12 = 0.204654
6 -> 9 = -0.640025
6 -> 14 = 0.184864
6 -> 21 = -0.110256
--------------------------------
Excitation n. 9: 13.979075 eV
--------------------------------
4 -> 9 = 0.130913
5 -> 8 = 0.625217
5 -> 17 = 0.165571
6 -> 10 = 0.166825
7 -> 11 = -0.166825
--------------------------------
Excitation n. 10: 14.243450 eV
--------------------------------
5 -> 12 = 0.667515
5 -> 23 = 0.092702
6 -> 9 = 0.195625
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 19.197991 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 10.106657 9.655362 -0.451294 1.046537
2 10.415608 10.005221 -0.410387 1.133984
3 10.415608 10.005221 -0.410387 1.133984
4 10.752204 10.315760 -0.436444 1.074468
5 10.752204 10.315760 -0.436444 1.074468
6 13.595489 13.569829 -0.025660 0.988219
7 13.977102 13.936286 -0.040817 1.002786
8 13.977102 13.936286 -0.040817 1.002786
9 13.979075 13.901870 -0.077205 0.998825
10 14.243450 14.213832 -0.029618 1.001115
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.294900 | 8.024647 |
| 2 | 0.318178 | 8.658054 |
| 3 | 0.318178 | 8.658054 |
| 4 | 0.332316 | 9.042770 |
| 5 | 0.332316 | 9.042770 |
| 6 | 0.371413 | 10.106657 |
| 7 | 0.440157 | 11.977287 |
| 8 | 0.440157 | 11.977287 |
| 9 | 0.474664 | 12.916274 |
| 10 | 0.502425 | 13.671682 |
| 11 | 0.502425 | 13.671682 |
| 12 | 0.506796 | 13.790628 |
| 13 | 0.521814 | 14.199274 |
| 14 | 0.521814 | 14.199274 |
| 15 | 0.534939 | 14.556428 |
| 16 | 0.540651 | 14.711858 |
| 17 | 0.540651 | 14.711858 |
| 18 | 0.544992 | 14.829997 |
| 19 | 0.544992 | 14.829997 |
| 20 | 0.547935 | 14.910078 |
| 21 | 0.562144 | 15.296730 |
| 22 | 0.569616 | 15.500027 |
| 23 | 0.569616 | 15.500027 |
| 24 | 0.592441 | 16.121137 |
| 25 | 0.594557 | 16.178709 |
| 26 | 0.594557 | 16.178709 |
| 27 | 0.598244 | 16.279060 |
| 28 | 0.598244 | 16.279060 |
| 29 | 0.602406 | 16.392304 |
| 30 | 0.609678 | 16.590177 |
| 31 | 0.647436 | 17.617626 |
| 32 | 0.650368 | 17.697419 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 8.024647 eV
--------------------------------
6 -> 10 = 0.365580
6 -> 15 = -0.335491
6 -> 25 = 0.079281
7 -> 11 = -0.365580
7 -> 16 = -0.335491
7 -> 26 = -0.079281
--------------------------------
Excitation n. 2: 8.658054 eV
--------------------------------
5 -> 10 = 0.534012
5 -> 15 = -0.454463
5 -> 25 = 0.081967
--------------------------------
Excitation n. 3: 8.658054 eV
--------------------------------
5 -> 11 = 0.534012
5 -> 16 = 0.454463
5 -> 26 = 0.081967
--------------------------------
Excitation n. 4: 9.042770 eV
--------------------------------
6 -> 10 = 0.339385
6 -> 11 = 0.154529
6 -> 15 = -0.297356
6 -> 16 = 0.135453
7 -> 10 = -0.154529
7 -> 11 = 0.339385
7 -> 15 = 0.135453
7 -> 16 = 0.297356
--------------------------------
Excitation n. 5: 9.042770 eV
--------------------------------
6 -> 10 = 0.154529
6 -> 11 = -0.339385
6 -> 15 = -0.135453
6 -> 16 = -0.297356
7 -> 10 = 0.339385
7 -> 11 = 0.154529
7 -> 15 = -0.297356
7 -> 16 = 0.135453
--------------------------------
Excitation n. 6: 10.106657 eV
--------------------------------
6 -> 11 = 0.382459
6 -> 16 = 0.316477
7 -> 10 = 0.382459
7 -> 15 = -0.316477
--------------------------------
Excitation n. 7: 11.977287 eV
--------------------------------
4 -> 10 = -0.528526
4 -> 15 = 0.455215
4 -> 25 = -0.083779
--------------------------------
Excitation n. 8: 11.977287 eV
--------------------------------
4 -> 11 = -0.528526
4 -> 16 = -0.455215
4 -> 26 = -0.083779
--------------------------------
Excitation n. 9: 12.916274 eV
--------------------------------
4 -> 8 = -0.071908
5 -> 9 = -0.655723
5 -> 14 = 0.150386
5 -> 21 = -0.148272
6 -> 12 = 0.084474
7 -> 13 = 0.084474
--------------------------------
Excitation n. 10: 13.671682 eV
--------------------------------
5 -> 13 = -0.287615
7 -> 9 = 0.589119
7 -> 14 = -0.206480
7 -> 21 = 0.133600
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 19.197991 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 8.024647 7.420223 -0.604424 1.071862
2 8.658054 7.863913 -0.794141 1.737201
3 8.658054 7.863913 -0.794141 1.737201
4 9.042770 8.453124 -0.589646 1.087014
5 9.042770 8.453124 -0.589646 1.087014
6 10.106657 9.655362 -0.451294 1.046537
7 11.977287 11.401180 -0.576106 1.073915
8 11.977287 11.401180 -0.576106 1.073915
9 12.916274 12.817385 -0.098890 0.982918
10 13.671682 13.616046 -0.055636 1.004174
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.3869875761
Tr@BSE@G0W0 correlation energy (triplet) = -0.0921289071
Tr@BSE@G0W0 correlation energy = -0.4791164832
Tr@BSE@G0W0 total energy = -109.4641151397
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 424.592 seconds
Total CPU time for QuAcK = 485.524 seconds
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