BSEdyn/Data/HNO_aVTZ.out

4754 lines
348 KiB
Plaintext

******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 3
----------------------
----------------------
Number of spin-up electron 8
Number of spin-down electron 8
Total number of electron 16
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 1.1816347500 0.0000000000 -1.1738689000
Atom n. 2
Z = 7.0000000000
Atom coordinates: -0.4477686300 0.0000000000 -0.0358926300
Atom n. 3
Z = 8.0000000000
Atom coordinates: 0.2109969500 0.0000000000 2.1546246000
------------------
Nuclear repulsion energy = 30.3111081753
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 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
------------------
Atom n. 3
number of shells 14
------------------
s-type shell with K = 8
Exponents Contraction
15330.0000000000 0.0005080000
2299.0000000000 0.0039290000
522.4000000000 0.0202430000
147.3000000000 0.0791810000
47.5500000000 0.2306870000
16.7600000000 0.4331180000
6.2070000000 0.3502600000
0.6882000000 -0.0081540000
s-type shell with K = 8
Exponents Contraction
15330.0000000000 -0.0001150000
2299.0000000000 -0.0008950000
522.4000000000 -0.0046360000
147.3000000000 -0.0187240000
47.5500000000 -0.0584630000
16.7600000000 -0.1364630000
6.2070000000 -0.1757400000
0.6882000000 0.6034180000
s-type shell with K = 1
Exponents Contraction
1.7520000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2384000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0737600000 1.0000000000
p-type shell with K = 3
Exponents Contraction
34.4600000000 0.0159280000
7.7490000000 0.0997400000
2.2800000000 0.3104920000
p-type shell with K = 1
Exponents Contraction
0.7156000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0597400000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.3140000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6450000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2140000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.4280000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.5000000000 1.0000000000
------------------
Number of shells 37
------------------
------------------
Number of basis functions 135
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 1 H 0.625294 0.000000 -0.621185
2 7 N -0.236949 0.000000 -0.018994
3 8 O 0.111655 0.000000 1.140178
-----------------------------------------------------------------------
Nuclear repulsion :
30.3111059793
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 1.1816 0.0000 -1.1739 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 1.1816 0.0000 -1.1739 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 1.1816 0.0000 -1.1739 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-30 S -0.4478 0.0000 -0.0359 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
-----------------------------------------------------------------------
31-42 P -0.4478 0.0000 -0.0359 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
-----------------------------------------------------------------------
43-60 D -0.4478 0.0000 -0.0359 1.65400000e+00 1.00000000e+00
4.69000000e-01 1.00000000e+00
1.51000000e-01 1.00000000e+00
-----------------------------------------------------------------------
61-80 F -0.4478 0.0000 -0.0359 1.09300000e+00 1.00000000e+00
3.64000000e-01 1.00000000e+00
-----------------------------------------------------------------------
81-85 S 0.2110 0.0000 2.1546 1.53300000e+04 5.08000000e-04
2.29900000e+03 3.92900000e-03
5.22400000e+02 2.02430000e-02
1.47300000e+02 7.91810000e-02
4.75500000e+01 2.30687000e-01
1.67600000e+01 4.33118000e-01
6.20700000e+00 3.50260000e-01
6.88200000e-01 -8.15400000e-03
1.53300000e+04 -1.15000000e-04
2.29900000e+03 -8.95000000e-04
5.22400000e+02 -4.63600000e-03
1.47300000e+02 -1.87240000e-02
4.75500000e+01 -5.84630000e-02
1.67600000e+01 -1.36463000e-01
6.20700000e+00 -1.75740000e-01
6.88200000e-01 6.03418000e-01
1.75200000e+00 1.00000000e+00
2.38400000e-01 1.00000000e+00
7.37600000e-02 1.00000000e+00
-----------------------------------------------------------------------
86-97 P 0.2110 0.0000 2.1546 3.44600000e+01 1.59280000e-02
7.74900000e+00 9.97400000e-02
2.28000000e+00 3.10492000e-01
7.15600000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
5.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
98-115D 0.2110 0.0000 2.1546 2.31400000e+00 1.00000000e+00
6.45000000e-01 1.00000000e+00
2.14000000e-01 1.00000000e+00
-----------------------------------------------------------------------
116-135F 0.2110 0.0000 2.1546 1.42800000e+00 1.00000000e+00
5.00000000e-01 1.00000000e+00
-----------------------------------------------------------------------
703 significant shell pairs computed in 0.369821 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
30
33
36
39
42
48
54
60
70
80
81
82
83
84
85
88
91
94
97
103
109
115
125
Computed ERIs in 52.812388 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 35.307 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -87.8094118130 | 1.924078 | 0.042513 |
| 2 | -153.3593830788 | 1.835648 | 0.137903 |
| 3 | -130.4224193502 | 0.399140 | 0.412960 |
| 4 | -129.7549092230 | 0.193621 | 0.443771 |
| 5 | -129.8070615119 | 0.036883 | 0.456776 |
| 6 | -129.8107548817 | 0.015327 | 0.458085 |
| 7 | -129.8439180690 | 0.005692 | 0.460267 |
| 8 | -129.8336387034 | 0.002152 | 0.459395 |
| 9 | -129.8416996226 | 0.000625 | 0.459847 |
| 10 | -129.8395117980 | 0.000164 | 0.459797 |
| 11 | -129.8401407812 | 0.000060 | 0.459814 |
| 12 | -129.8401114647 | 0.000022 | 0.459817 |
| 13 | -129.8400842878 | 0.000007 | 0.459816 |
| 14 | -129.8400946947 | 0.000001 | 0.459815 |
| 15 | -129.8400967136 | 0.000001 | 0.459816 |
| 16 | -129.8400956379 | 0.000000 | 0.459816 |
| 17 | -129.8400967992 | 0.000000 | 0.459816 |
| 18 | -129.8400962651 | 0.000000 | 0.459816 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -237.6446097148
Kinetic energy = 129.5889818349
Potential energy = -367.2335915497
-----------------------------------------
Two-electron energy = 77.4934052744
Coulomb energy = 92.5587312321
Exchange energy = -15.0653259577
-----------------------------------------
Electronic energy = -160.1512044404
Nuclear repulsion = 30.3111081753
Hartree-Fock energy = -129.8400962651
-----------------------------------------
HF HOMO energy (eV) = -11.728365
HF LUMO energy (eV) = 0.783858
HF HOMO-LUMO gap (eV) = 12.512223
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 0.00035462 -0.00146073 0.13193165 -0.48119383 0.43073681
2 0.00008883 -0.00012711 0.01819327 -0.12306718 0.13030738
3 -0.00037045 -0.00634592 0.00472391 -0.01383558 0.04214270
4 -0.00010464 -0.00075011 -0.00188152 0.00317482 0.00035302
5 -0.00001459 0.00008676 -0.00230814 0.01214841 -0.00860674
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00002247 -0.00011966 0.00347383 -0.00754800 0.00620729
8 -0.00042598 -0.00129357 0.00778754 0.01095835 -0.01156872
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00022640 0.00083027 -0.00079132 -0.00498203 -0.00137792
11 0.00002437 0.00099376 0.00095362 -0.00139025 -0.00026378
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00028654 -0.00127685 -0.00261344 0.00245833 -0.00282920
14 0.00006834 0.00030216 -0.00082420 -0.00366841 0.00329483
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00001468 -0.00022498 0.00012552 0.00320001 -0.00286395
17 0.00004521 -0.00004140 0.00103770 0.00032322 -0.00080571
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00005370 -0.00007075 0.00163975 -0.00128285 0.00028474
20 0.00001628 -0.00014869 -0.00044185 -0.00034632 0.00075533
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00017768 -0.00050502 0.00272313 -0.00115875 0.00306832
23 -0.00022231 -0.00081534 0.00587972 -0.00204660 -0.00031419
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00012672 -0.00038525 0.00157074 -0.00044598 -0.00357002
26 0.00094999 -0.99601841 -0.01455143 0.00429845 0.00153889
27 0.00315065 0.01410705 0.50044277 -0.66229591 -0.15752651
28 -0.00042729 -0.04718871 0.07238537 -0.10080680 -0.02594587
29 0.01872212 0.02061337 0.01913575 -0.24679501 0.02854197
30 0.00656245 0.00606760 0.00601285 -0.04244463 -0.02951239
31 0.00008722 -0.01051179 0.10320589 -0.12208656 0.38750212
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00024455 -0.00613994 0.23430682 0.26049788 -0.42771808
34 0.00046116 0.00699381 0.05101980 -0.05873186 0.16625769
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 0.00340896 0.00644520 0.08090947 0.10726804 -0.16789947
37 0.00353573 0.01125532 -0.03061814 -0.01343009 0.07932827
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
39 0.00783172 0.00113597 -0.03571818 0.02455143 -0.00929577
40 0.00062400 0.00060417 -0.00177524 -0.00182371 -0.00124282
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00136762 0.00011946 -0.00141346 -0.00422500 -0.00437515
43 -0.00027978 -0.00269789 -0.00149784 -0.00798343 0.01082760
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00016836 -0.00008224 0.00683463 0.00656080 -0.00476546
46 -0.00030134 -0.00220047 -0.00600233 0.00105654 -0.00094965
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00016727 -0.00283228 0.01469898 0.00189426 -0.01283048
49 -0.00083665 -0.00783823 -0.00667824 -0.01264364 0.02614384
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00089395 0.00140440 0.00934639 0.01583004 -0.00846989
52 -0.00084885 -0.00769815 -0.01414591 0.00602401 -0.00321596
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00086116 -0.00646343 0.02049098 0.00952724 -0.01618121
55 -0.00023164 0.00008602 -0.01532201 0.00557113 0.00558908
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00071224 0.00007613 -0.00133549 0.00147777 -0.00165358
58 -0.00080218 -0.00192211 -0.00594110 0.00973901 -0.00188023
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00163073 -0.00037175 -0.02537922 0.01054013 0.01145600
61 -0.00009308 -0.00356977 0.00157659 -0.00202164 0.00866848
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00016867 -0.00068729 -0.00070501 0.00326171 -0.00019562
64 -0.00002813 -0.00153244 0.00001225 0.00002220 0.00380726
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00017772 -0.00164569 0.00747333 -0.00304636 0.00511246
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00027484 -0.00099306 0.00087979 0.00233674 -0.00188378
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00005476 -0.00212822 0.01352605 0.00530633 -0.01446842
71 -0.00012679 -0.00493578 0.00595905 -0.00362965 0.01955039
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
73 0.00021119 -0.00049764 0.00224819 0.00768013 -0.00670619
74 -0.00008351 -0.00245519 0.00374133 -0.00025791 0.00675317
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
76 0.00006682 -0.00149981 0.00736688 0.00010498 0.00428498
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 0.00015689 -0.00063514 0.00233760 0.00366128 -0.00550250
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 0.00064681 -0.00040319 0.00605960 0.01230737 -0.00728024
81 0.99507347 -0.00022700 -0.01125307 -0.00086450 0.00207992
82 -0.01712285 -0.00164689 0.71247268 0.54264173 0.24653869
83 0.04902524 -0.00042074 0.10726578 0.08587880 0.04184988
84 -0.03117828 -0.00299396 0.27059322 0.27207871 0.11318424
85 -0.01076186 -0.00237610 0.01120665 0.05217328 0.05256236
86 -0.00216887 0.00027037 -0.05442161 0.00335811 0.56957613
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
88 -0.00866831 0.00012637 -0.21088522 0.24095978 0.33583884
89 0.00210026 0.00038965 -0.02059686 0.00022530 0.24712926
90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
91 0.00819189 0.00239905 -0.07840408 0.09803722 0.13994215
92 0.00342589 -0.00153080 -0.01789286 0.00114552 0.14023723
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
94 0.01349038 0.00117759 -0.07991633 0.02941605 0.11199682
95 0.00030911 0.00006506 0.00120606 -0.00145006 0.00842640
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 0.00147189 0.00025735 0.00042307 -0.00372916 -0.00171622
98 0.00294425 0.00001993 -0.00228146 0.00307614 0.00101628
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
100 0.00001774 -0.00008681 0.00419600 -0.00039867 -0.00947684
101 0.00259769 0.00001697 -0.00367520 0.00185313 0.00368450
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
103 0.00298970 -0.00006676 0.01012347 -0.00343898 -0.00509063
104 0.00866213 -0.00005774 -0.01117041 0.00224027 -0.00045187
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 -0.00057011 0.00004179 0.00774736 -0.00083582 -0.02449744
107 0.00852819 -0.00021353 -0.01167926 -0.00198677 0.00746558
108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
109 0.00703862 -0.00122052 0.01155910 -0.01264738 -0.01356629
110 0.00230830 -0.00000658 0.01016623 -0.00457316 -0.01119972
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
112 -0.00097480 0.00078317 0.00117957 -0.00185514 -0.00753514
113 0.00266315 -0.00033346 0.00815460 -0.00921205 -0.01023213
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
115 -0.00092040 -0.00013125 0.01955893 -0.00777382 -0.02835638
116 -0.00081440 0.00006001 0.00050582 -0.00018554 0.00814660
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
118 -0.00143782 -0.00013307 -0.00042721 0.00119667 0.00436206
119 -0.00037143 0.00004382 0.00002351 0.00006302 0.00506498
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
121 -0.00031275 -0.00006425 -0.00454162 -0.00008493 0.01222586
122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
123 -0.00148436 -0.00008347 -0.00033862 0.00249807 0.00160918
124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
125 -0.00312448 -0.00049418 -0.01080711 0.00701027 0.00823168
126 -0.00088913 0.00031348 0.00335134 0.00009747 0.01491781
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 -0.00157908 -0.00025065 0.00571237 0.00387112 0.00245545
129 -0.00041513 0.00018671 0.00107416 -0.00013943 0.00792491
130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
131 -0.00005844 -0.00025155 -0.00051523 0.00037271 0.01096694
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 -0.00170049 0.00002541 0.00465394 0.00510400 -0.00026559
134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
135 -0.00271567 0.00021823 0.00739211 0.00986660 0.00689062
6 7 8 9 10
1 -0.07288104 0.00000000 -0.47209683 0.03008727 0.00000000
2 -0.01559029 0.00000000 -0.17450145 -0.17569670 0.00000000
3 0.01392100 0.00000000 -0.12796232 -1.28796805 0.00000000
4 0.00308422 0.00000000 -0.00735187 -2.16172185 0.00000000
5 0.00487017 0.00000000 0.00443501 -0.00147787 0.00000000
6 0.00000000 0.00480201 0.00000000 0.00000000 0.00864983
7 0.00327876 0.00000000 -0.00550489 0.00088319 0.00000000
8 0.00628598 0.00000000 -0.00917403 0.08254885 0.00000000
9 0.00000000 0.01302442 0.00000000 0.00000000 0.00926529
10 0.00375729 0.00000000 -0.00187310 -0.05206061 0.00000000
11 -0.00114112 0.00000000 -0.00613246 0.30517642 0.00000000
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58 -0.42529738 0.31113837 0.44269783 0.59812772 -0.91871020
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.16207764 1.61715609 4.94358420 3.08027660 -0.08333271
61 0.83447255 0.59832719 -0.18566015 -0.21898338 -0.44840521
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.13022679 -0.72540387 -0.26897486 -0.07234802 -1.25854629
64 0.27020190 0.36805241 0.12179731 0.01208556 -0.56599613
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.22455716 0.55279264 -0.22885349 -0.25518882 0.58557212
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 1.50025417 -0.80891590 -0.70549975 -0.28308236 -0.81704937
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 2.03989870 -0.94122086 -1.52601223 -0.79592244 -0.24050595
71 1.35540978 0.08366387 -2.11826445 -1.40974530 1.81913816
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
73 0.09696103 -0.55299683 -0.42437174 -0.30655311 -0.20392189
74 0.40811844 0.25238751 -0.89334547 -0.59342058 0.89654603
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
76 -0.70311025 0.70424565 -0.38367341 -0.15532119 2.15592801
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 0.51628100 -0.20019975 -0.66026701 -0.45176909 -0.39121004
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 0.07720460 0.41399480 -0.58691403 -0.28830671 0.99478100
81 5.39772560 -2.92338100 -3.86103779 0.94566101 -1.95500045
82 17.41245951 -9.43257013 -14.68351888 7.46406031 -6.20357219
83 -2.31277171 1.30087567 -0.15707390 -1.31174471 -0.68634419
84 -0.06864119 -0.93903561 -14.81805668 5.87167963 -9.65274490
85 -3.76881086 1.03488832 -0.66886194 5.00074249 -0.84559352
86 -4.65925094 -6.97497702 -2.23692342 -1.10241395 -1.39793166
87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
88 -1.58609633 3.68093109 -7.30526343 -3.67085920 -5.31405104
89 8.57797567 13.85617534 3.89230636 1.88815413 3.69703463
90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
91 1.37757247 -6.01639949 12.42616085 6.16489125 14.07558203
92 5.48896654 5.02783670 4.49072484 2.17592669 1.72767196
93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
94 5.74673268 -5.75053458 18.08749350 9.07829308 4.23956972
95 -0.06545478 -0.45556510 -0.10419733 -0.22243733 0.13792829
96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
97 0.71758920 0.03564481 0.00641014 -0.70125179 0.31184491
98 -1.66352140 0.90615710 2.13043697 -2.89183152 0.13588609
99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
100 0.08870259 0.00007902 -0.04678410 -0.02724399 0.15569140
101 -1.73607289 0.95379710 2.15234243 -2.87328782 0.12724217
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
103 -1.43010065 0.74759450 2.00124042 -2.95989864 0.59448754
104 -2.21547145 1.15338987 1.16370345 -5.13004945 -0.51134729
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.12698450 -0.51616899 0.28677708 0.23936068 -2.17178586
107 -2.03611551 1.15989192 1.00293925 -5.25467533 0.00232254
108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
109 -1.44311766 0.90746057 1.73834693 -4.62586361 -6.31299784
110 -0.53749871 -0.14530854 -4.04254810 -4.94503642 0.15226697
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
112 -1.38315548 -0.50889811 -0.54575188 -0.14002466 -0.85696461
113 0.11443856 0.10423937 -3.87658190 -4.92005639 0.19527086
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
115 -1.97551853 2.02273396 -6.65371432 -5.98519181 -1.81719590
116 -4.59242288 -6.68660407 -2.05196958 -1.00086974 -1.08940637
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
118 -0.83695594 1.68008255 -2.96801909 -1.48238198 -1.80240791
119 -2.04272637 -3.01583210 -0.91595299 -0.44778499 -0.51248573
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
121 -2.22701492 -2.86348898 -0.93767251 -0.49528067 -0.06746311
122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
123 -0.78633074 1.64327054 -2.94642879 -1.46358493 -1.97977011
124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
125 -2.23626708 3.96928909 -6.66372505 -3.40912404 -3.28156681
126 -3.25939343 -4.02261740 -1.82158997 -0.93528161 -0.16158160
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 -0.88360216 1.58147559 -2.94049529 -1.55276136 0.11618168
129 -1.53762479 -1.73584476 -0.78513552 -0.39212002 -0.08957543
130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
131 -0.91775134 -1.61494024 -1.04541194 -0.60969916 1.01507654
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 -1.30049282 1.57421193 -2.82346393 -1.45022430 -0.10227697
134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
135 -1.54599470 2.45117356 -6.69544382 -3.63398759 2.11289479
---------------------------------------
MO energies
---------------------------------------
1
1 -20.65447454
2 -15.71348880
3 -1.52821024
4 -0.99533963
5 -0.74635047
6 -0.66519168
7 -0.59483496
8 -0.43100949
9 0.02880624
10 0.06410373
11 0.09123585
12 0.10842382
13 0.12550072
14 0.15030637
15 0.17351061
16 0.19348439
17 0.20531083
18 0.21749720
19 0.25787452
20 0.29805401
21 0.32928904
22 0.36940731
23 0.44591796
24 0.46034229
25 0.50689416
26 0.50879433
27 0.55280162
28 0.55468499
29 0.60107343
30 0.60819271
31 0.61721743
32 0.68101166
33 0.73861472
34 0.75524540
35 0.75855538
36 0.78729835
37 0.85572621
38 0.87484533
39 0.89822579
40 0.92112891
41 0.96900427
42 1.00661991
43 1.02462900
44 1.03035375
45 1.04455263
46 1.14301354
47 1.23600048
48 1.28347386
49 1.28851114
50 1.33364920
51 1.43769650
52 1.47095699
53 1.49771505
54 1.50936351
55 1.58858587
56 1.65055371
57 1.73436896
58 1.76460135
59 1.82441867
60 1.85119914
61 1.86223592
62 1.89051659
63 2.06174081
64 2.12841360
65 2.14168423
66 2.16339216
67 2.16616252
68 2.20831725
69 2.23466975
70 2.29727119
71 2.35355150
72 2.37252403
73 2.42835866
74 2.49565269
75 2.57081681
76 2.69405544
77 2.69417063
78 2.77860978
79 2.94049948
80 3.00413527
81 3.05610651
82 3.27388333
83 3.29038608
84 3.61447580
85 3.98068871
86 4.02654973
87 4.06223700
88 4.12333356
89 4.25861228
90 4.34102601
91 4.45967861
92 4.58652964
93 4.67376374
94 4.78083341
95 4.91874488
96 4.92497494
97 5.00144958
98 5.05254439
99 5.14681851
100 5.26582399
101 5.35938113
102 5.38399712
103 5.50420411
104 5.55111950
105 5.74515634
106 5.74519662
107 5.77443552
108 5.84084779
109 5.95433129
110 6.15452650
111 6.42802241
112 6.50276163
113 6.52419650
114 6.58190135
115 6.76860752
116 6.89164538
117 7.08998112
118 7.12027354
119 7.25586780
120 7.28831949
121 7.52108253
122 7.63411880
123 7.85723781
124 8.13685553
125 8.45787080
126 9.99879267
127 11.55273966
128 12.18253125
129 12.65655750
130 13.88903111
131 14.04297222
132 14.34285428
133 16.73761863
134 17.88139896
135 21.86117510
Total CPU time for RHF = 10.398 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 182.392 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 | -562.036880 | 17.280990 | 0.772537 | -548.686678 |
| 2 | -427.585809 | 13.911068 | 0.604102 | -419.182103 |
| 3 | -41.584719 | 4.780174 | 0.351368 | -39.905119 |
| 4 | -27.084571 | 2.244037 | 0.871259 | -25.129434 |
| 5 | -20.309231 | 1.319786 | 0.910716 | -19.107280 |
| 6 | -18.100787 | 1.313936 | 0.914526 | -16.899159 |
| 7 | -16.186284 | -0.384969 | 0.930475 | -16.544487 |
| 8 | -11.728365 | 0.740608 | 0.930214 | -11.039441 |
| 9 | 0.783858 | -0.111744 | 0.996472 | 0.672508 |
| 10 | 1.744351 | -1.165757 | 0.954899 | 0.631172 |
| 11 | 2.482654 | -0.153113 | 0.995574 | 2.330218 |
| 12 | 2.950362 | -0.158731 | 0.994799 | 2.792457 |
| 13 | 3.415049 | -0.461940 | 0.985431 | 2.959839 |
| 14 | 4.090045 | -0.334722 | 0.990018 | 3.758664 |
| 15 | 4.721464 | -0.171294 | 0.995167 | 4.550998 |
| 16 | 5.264978 | -0.149677 | 0.994807 | 5.116079 |
| 17 | 5.586792 | -0.384743 | 0.987174 | 5.206983 |
| 18 | 5.918400 | -0.311806 | 0.989884 | 5.609749 |
| 19 | 7.017123 | -0.373522 | 0.988912 | 6.647742 |
| 20 | 8.110463 | -0.417725 | 0.988854 | 7.697394 |
| 21 | 8.960411 | -0.307054 | 0.990907 | 8.656149 |
| 22 | 10.052085 | -0.529744 | 0.984633 | 9.530482 |
| 23 | 12.134046 | -0.672356 | 0.980304 | 11.474933 |
| 24 | 12.526552 | -0.731155 | 0.978761 | 11.810926 |
| 25 | 13.793293 | -0.678272 | 0.980677 | 13.128127 |
| 26 | 13.844999 | -0.788286 | 0.974575 | 13.076755 |
| 27 | 15.042498 | -0.707333 | 0.973701 | 14.353768 |
| 28 | 15.093747 | -0.768744 | 0.971438 | 14.346960 |
| 29 | 16.356041 | -1.102035 | 0.887944 | 15.377496 |
| 30 | 16.549767 | -0.906778 | 0.971326 | 15.668989 |
| 31 | 16.795342 | -0.800575 | 0.971535 | 16.017555 |
| 32 | 18.531271 | -1.675323 | 0.940402 | 16.955794 |
| 33 | 20.098730 | -0.774226 | 0.913065 | 19.391812 |
| 34 | 20.551274 | -0.846096 | 0.902682 | 19.787519 |
| 35 | 20.641343 | -1.316603 | 0.762124 | 19.637929 |
| 36 | 21.423479 | -0.858068 | 0.937643 | 20.618918 |
| 37 | 23.285496 | -1.159362 | 0.801700 | 22.356036 |
| 38 | 23.805754 | -1.358625 | 0.744580 | 22.794149 |
| 39 | 24.441969 | -0.881282 | 0.670019 | 23.851493 |
| 40 | 25.065194 | -0.870947 | 0.794566 | 24.373170 |
| 41 | 26.367949 | -1.109060 | 0.750440 | 25.535666 |
| 42 | 27.391523 | -0.928095 | 0.689182 | 26.751896 |
| 43 | 27.881575 | -0.751960 | 0.735740 | 27.328328 |
| 44 | 28.037354 | -1.160062 | 0.632767 | 27.303305 |
| 45 | 28.423725 | -1.240405 | 0.412878 | 27.911589 |
| 46 | 31.102983 | -1.072657 | 0.631219 | 30.425901 |
| 47 | 33.633286 | -0.961192 | 0.594952 | 33.061422 |
| 48 | 34.925103 | -1.900889 | 0.387594 | 34.188329 |
| 49 | 35.062174 | -1.591312 | 0.362480 | 34.485356 |
| 50 | 36.290443 | -1.352626 | 0.503184 | 35.609824 |
| 51 | 39.121714 | -1.556408 | 0.473345 | 38.384997 |
| 52 | 40.026778 | -2.052190 | 0.433910 | 39.136313 |
| 53 | 40.754902 | -2.565859 | 0.287530 | 40.017140 |
| 54 | 41.071873 | -1.879339 | 0.401476 | 40.317365 |
| 55 | 43.227623 | -2.720148 | 0.214026 | 42.645441 |
| 56 | 44.913854 | -1.944851 | 0.283134 | 44.363200 |
| 57 | 47.194583 | -1.660809 | 0.295945 | 46.703075 |
| 58 | 48.017249 | -1.489653 | 0.328607 | 47.527738 |
| 59 | 49.644961 | -2.125892 | 0.293860 | 49.020247 |
| 60 | 50.373694 | -1.845231 | 0.282321 | 49.852747 |
| 61 | 50.674021 | -1.396986 | 0.287645 | 50.272185 |
| 62 | 51.443577 | -2.030406 | 0.224529 | 50.987692 |
| 63 | 56.102825 | -1.928143 | 0.237924 | 55.644074 |
| 64 | 57.917084 | -2.012674 | 0.163197 | 57.588622 |
| 65 | 58.278196 | -2.548587 | 0.213646 | 57.733701 |
| 66 | 58.868899 | -3.005148 | 0.139734 | 58.448979 |
| 67 | 58.944284 | -2.576221 | 0.207258 | 58.410341 |
| 68 | 60.091373 | -2.008752 | 0.167283 | 59.755342 |
| 69 | 60.808461 | -2.671331 | 0.182755 | 60.320263 |
| 70 | 62.511933 | -2.548280 | 0.185041 | 62.040397 |
| 71 | 64.043398 | -2.033805 | 0.177751 | 63.681887 |
| 72 | 64.559667 | -2.398511 | 0.205255 | 64.067362 |
| 73 | 66.079005 | -1.859734 | 0.164018 | 65.773976 |
| 74 | 67.910169 | -2.291390 | 0.203588 | 67.443670 |
| 75 | 69.955489 | -1.787495 | 0.207950 | 69.583779 |
| 76 | 73.308983 | -2.547277 | 0.160062 | 72.901260 |
| 77 | 73.312117 | -1.503014 | 0.183233 | 73.036716 |
| 78 | 75.609823 | -1.795415 | 0.139131 | 75.360025 |
| 79 | 80.015067 | -2.654228 | 0.166530 | 79.573059 |
| 80 | 81.746685 | -2.571388 | 0.102299 | 81.483633 |
| 81 | 83.160894 | -3.160014 | 0.137101 | 82.727653 |
| 82 | 89.086903 | -2.319149 | 0.097895 | 88.859870 |
| 83 | 89.535966 | -1.626423 | 0.092866 | 89.384927 |
| 84 | 98.354896 | -4.278058 | 0.057037 | 98.110889 |
| 85 | 108.320057 | -1.840015 | 0.087864 | 108.158386 |
| 86 | 109.567999 | -1.469169 | 0.173743 | 109.312742 |
| 87 | 110.539099 | -2.255726 | 0.169971 | 110.155691 |
| 88 | 112.201621 | -1.792147 | 0.123675 | 111.979978 |
| 89 | 115.882743 | -1.836709 | 0.077922 | 115.739622 |
| 90 | 118.125334 | -2.329803 | 0.072186 | 117.957156 |
| 91 | 121.354036 | -3.629415 | 0.072367 | 121.091386 |
| 92 | 124.805828 | -1.689823 | 0.169839 | 124.518831 |
| 93 | 127.179589 | -2.059494 | 0.193550 | 126.780975 |
| 94 | 130.093103 | -1.238857 | 0.079383 | 129.994759 |
| 95 | 133.845866 | -2.283555 | 0.101671 | 133.613695 |
| 96 | 134.015394 | -2.386528 | 0.132621 | 133.698890 |
| 97 | 136.096375 | -2.308124 | 0.119744 | 135.819991 |
| 98 | 137.486736 | -2.282050 | 0.089335 | 137.282868 |
| 99 | 140.052065 | -3.290537 | 0.080085 | 139.788544 |
| 100 | 143.290369 | -2.945310 | 0.107804 | 142.972854 |
| 101 | 145.836189 | -2.124507 | 0.095384 | 145.633544 |
| 102 | 146.506024 | -4.098951 | 0.071110 | 146.214547 |
| 103 | 149.777023 | -3.296591 | 0.133460 | 149.337060 |
| 104 | 151.053656 | -2.809818 | 0.090397 | 150.799657 |
| 105 | 156.333667 | -3.240934 | 0.111985 | 155.970729 |
| 106 | 156.334763 | -3.408938 | 0.107981 | 155.966662 |
| 107 | 157.130394 | -4.288664 | 0.055158 | 156.893838 |
| 108 | 158.937564 | -2.712232 | 0.090854 | 158.691147 |
| 109 | 162.025607 | -1.776954 | 0.079768 | 161.883863 |
| 110 | 167.473196 | -3.468885 | 0.067063 | 167.240561 |
| 111 | 174.915399 | -3.073747 | 0.077290 | 174.677830 |
| 112 | 176.949157 | -2.284154 | 0.205166 | 176.480527 |
| 113 | 177.532429 | -2.454567 | 0.168961 | 177.117704 |
| 114 | 179.102658 | -3.222328 | 0.070792 | 178.874543 |
| 115 | 184.183192 | 0.120583 | 0.053820 | 184.189682 |
| 116 | 187.531223 | -0.908923 | 0.074128 | 187.463847 |
| 117 | 192.928213 | -5.166085 | 0.221978 | 191.781455 |
| 118 | 193.752512 | -3.587298 | 0.125823 | 193.301147 |
| 119 | 197.442220 | -3.789530 | 0.085915 | 197.116641 |
| 120 | 198.325275 | -2.404478 | 0.040162 | 198.228707 |
| 121 | 204.659080 | -1.131304 | 0.041769 | 204.611827 |
| 122 | 207.734954 | -5.087361 | 0.131098 | 207.068008 |
| 123 | 213.806331 | -4.173334 | 0.083898 | 213.456199 |
| 124 | 221.415117 | -5.034008 | 0.041871 | 221.204336 |
| 125 | 230.150387 | -0.739341 | 0.062966 | 230.103834 |
| 126 | 272.081007 | -1.060295 | 0.304640 | 271.757999 |
| 127 | 314.366058 | -2.369030 | 0.131303 | 314.054999 |
| 128 | 331.503561 | -1.818516 | 0.265173 | 331.021340 |
| 129 | 344.402472 | -3.065525 | 0.179735 | 343.851491 |
| 130 | 377.939787 | -2.142956 | 0.304817 | 377.286577 |
| 131 | 382.128738 | -1.985678 | 0.180767 | 381.769793 |
| 132 | 390.288944 | -2.016194 | 0.284156 | 389.716031 |
| 133 | 455.453802 | -4.351685 | 0.109900 | 454.975553 |
| 134 | 486.577650 | -6.171279 | 0.167271 | 485.545374 |
| 135 | 594.872874 | -1.652920 | 0.286887 | 594.398673 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -11.039441
G0W0 LUMO energy (eV): 0.672508
G0W0 HOMO-LUMO gap (eV): 11.711949
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.5823263126
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.5823263126
Tr@RPA@G0W0 total energy = -130.4224225777
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.090427 | 2.460656 |
| 2 | 0.259076 | 7.049823 |
| 3 | 0.301985 | 8.217433 |
| 4 | 0.314507 | 8.558160 |
| 5 | 0.320512 | 8.721583 |
| 6 | 0.331254 | 9.013892 |
| 7 | 0.367040 | 9.987668 |
| 8 | 0.379581 | 10.328933 |
| 9 | 0.382432 | 10.406494 |
| 10 | 0.395472 | 10.761347 |
| 11 | 0.409216 | 11.135323 |
| 12 | 0.412645 | 11.228644 |
| 13 | 0.420846 | 11.451791 |
| 14 | 0.438204 | 11.924137 |
| 15 | 0.460957 | 12.543272 |
| 16 | 0.477436 | 12.991692 |
| 17 | 0.480505 | 13.075212 |
| 18 | 0.517069 | 14.070175 |
| 19 | 0.525584 | 14.301867 |
| 20 | 0.526381 | 14.323548 |
| 21 | 0.532717 | 14.495961 |
| 22 | 0.533239 | 14.510160 |
| 23 | 0.535680 | 14.576585 |
| 24 | 0.545938 | 14.855738 |
| 25 | 0.549264 | 14.946227 |
| 26 | 0.562925 | 15.317963 |
| 27 | 0.567954 | 15.454810 |
| 28 | 0.573780 | 15.613349 |
| 29 | 0.583889 | 15.888441 |
| 30 | 0.598004 | 16.272511 |
| 31 | 0.606099 | 16.492804 |
| 32 | 0.607693 | 16.536177 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 2.460656 eV
--------------------------------
8 -> 10 = 0.669492
8 -> 13 = -0.196811
8 -> 17 = 0.130712
8 <- 10 = -0.082780
--------------------------------
Excitation n. 2: 7.049823 eV
--------------------------------
8 -> 9 = -0.609575
8 -> 11 = -0.072930
8 -> 12 = 0.086763
8 -> 14 = -0.319202
--------------------------------
Excitation n. 3: 8.217433 eV
--------------------------------
6 -> 10 = 0.659899
6 -> 13 = -0.196622
6 -> 17 = 0.130181
--------------------------------
Excitation n. 4: 8.558160 eV
--------------------------------
8 -> 11 = -0.667353
8 -> 12 = -0.084265
8 -> 20 = 0.165816
8 -> 21 = 0.073506
--------------------------------
Excitation n. 5: 8.721583 eV
--------------------------------
8 -> 10 = -0.194340
8 -> 13 = -0.663238
8 -> 19 = 0.097703
--------------------------------
Excitation n. 6: 9.013892 eV
--------------------------------
7 -> 10 = 0.103015
8 -> 9 = -0.073547
8 -> 12 = -0.661573
8 -> 14 = -0.081350
8 -> 16 = 0.110849
8 -> 18 = -0.083467
8 -> 22 = -0.087492
--------------------------------
Excitation n. 7: 9.987668 eV
--------------------------------
7 -> 10 = 0.163285
8 -> 9 = 0.322364
8 -> 14 = -0.516679
8 -> 15 = 0.243813
8 -> 18 = 0.117397
8 -> 22 = 0.088511
8 -> 24 = -0.102904
--------------------------------
Excitation n. 8: 10.328933 eV
--------------------------------
5 -> 10 = -0.658076
5 -> 13 = 0.196559
5 -> 17 = -0.132783
--------------------------------
Excitation n. 9: 10.406494 eV
--------------------------------
7 -> 10 = -0.622888
7 -> 13 = 0.134703
8 -> 12 = -0.117080
8 -> 14 = -0.157638
8 -> 15 = 0.084221
8 -> 16 = -0.145660
7 <- 10 = 0.079894
--------------------------------
Excitation n. 10: 10.761347 eV
--------------------------------
8 -> 9 = -0.099899
8 -> 11 = 0.077169
8 -> 14 = 0.247723
8 -> 15 = 0.631946
8 -> 20 = 0.081258
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.711949 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 2.460656 1.984567 -0.476089 1.034699
2 7.049823 7.012486 -0.037338 1.002913
3 8.217433 7.697370 -0.520063 1.037636
4 8.558160 8.518079 -0.040081 1.003572
5 8.721583 8.667751 -0.053832 1.004677
6 9.013892 8.972834 -0.041058 1.004132
7 9.987668 9.936164 -0.051504 1.004436
8 10.328933 9.825925 -0.503008 1.036146
9 10.406494 10.101285 -0.305209 1.031269
10 10.761347 10.728260 -0.033087 1.003290
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.112202 | 3.053161 |
| 2 | 0.245969 | 6.693149 |
| 3 | 0.276878 | 7.534232 |
| 4 | 0.310785 | 8.456887 |
| 5 | 0.313807 | 8.539118 |
| 6 | 0.324406 | 8.827527 |
| 7 | 0.332115 | 9.037298 |
| 8 | 0.356609 | 9.703817 |
| 9 | 0.396324 | 10.784519 |
| 10 | 0.400720 | 10.904140 |
| 11 | 0.402590 | 10.955033 |
| 12 | 0.412476 | 11.224047 |
| 13 | 0.419879 | 11.425500 |
| 14 | 0.430836 | 11.723658 |
| 15 | 0.452765 | 12.320354 |
| 16 | 0.468012 | 12.735265 |
| 17 | 0.479361 | 13.044086 |
| 18 | 0.515967 | 14.040179 |
| 19 | 0.516045 | 14.042289 |
| 20 | 0.521241 | 14.183697 |
| 21 | 0.530375 | 14.432249 |
| 22 | 0.530975 | 14.448568 |
| 23 | 0.536159 | 14.589636 |
| 24 | 0.536573 | 14.600896 |
| 25 | 0.539935 | 14.692380 |
| 26 | 0.544812 | 14.825092 |
| 27 | 0.563578 | 15.335749 |
| 28 | 0.571368 | 15.547725 |
| 29 | 0.578456 | 15.740586 |
| 30 | 0.596093 | 16.220525 |
| 31 | 0.596270 | 16.225328 |
| 32 | 0.601479 | 16.367083 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 3.053161 eV
--------------------------------
8 -> 10 = -0.671185
8 -> 13 = 0.189957
8 -> 17 = -0.110199
--------------------------------
Excitation n. 2: 6.693149 eV
--------------------------------
8 -> 9 = -0.572581
8 -> 12 = 0.137527
8 -> 14 = -0.345663
8 -> 18 = 0.109816
8 -> 22 = 0.093936
--------------------------------
Excitation n. 3: 7.534232 eV
--------------------------------
7 -> 10 = -0.669423
7 -> 13 = 0.213683
7 -> 17 = -0.125769
7 <- 10 = 0.100615
--------------------------------
Excitation n. 4: 8.456887 eV
--------------------------------
6 -> 10 = -0.432598
6 -> 13 = 0.137933
6 -> 17 = -0.077156
8 -> 10 = 0.139287
8 -> 13 = 0.498373
8 -> 19 = -0.084816
--------------------------------
Excitation n. 5: 8.539118 eV
--------------------------------
8 -> 11 = 0.670288
8 -> 15 = -0.085764
8 -> 20 = -0.176672
--------------------------------
Excitation n. 6: 8.827527 eV
--------------------------------
8 -> 9 = 0.186431
8 -> 12 = 0.634606
8 -> 18 = 0.182832
8 -> 22 = 0.114311
--------------------------------
Excitation n. 7: 9.037298 eV
--------------------------------
5 -> 10 = 0.102977
6 -> 10 = -0.504467
6 -> 13 = 0.135301
6 -> 17 = -0.077794
8 -> 10 = -0.131252
8 -> 13 = -0.424724
8 -> 19 = 0.089752
--------------------------------
Excitation n. 8: 9.703817 eV
--------------------------------
8 -> 9 = -0.351018
8 -> 12 = 0.159421
8 -> 14 = 0.479478
8 -> 15 = -0.205591
8 -> 18 = -0.205697
8 -> 22 = -0.092339
8 -> 24 = 0.136080
--------------------------------
Excitation n. 9: 10.784519 eV
--------------------------------
8 -> 9 = -0.114914
8 -> 11 = 0.088837
8 -> 12 = -0.110404
8 -> 14 = 0.307356
8 -> 15 = 0.526928
8 -> 18 = 0.264730
8 -> 20 = 0.086952
8 -> 25 = -0.075548
--------------------------------
Excitation n. 10: 10.904140 eV
--------------------------------
5 -> 10 = -0.575873
5 -> 13 = 0.165957
5 -> 17 = -0.098022
8 -> 10 = -0.082386
8 -> 13 = -0.096481
8 -> 17 = 0.321664
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 11.711949 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 3.053161 2.347766 -0.705395 1.069436
2 6.693149 6.700031 0.006881 1.000202
3 7.534232 6.328817 -1.205415 1.083053
4 8.456887 8.207329 -0.249558 1.020326
5 8.539118 8.502161 -0.036957 1.004776
6 8.827527 8.785249 -0.042278 1.005178
7 9.037298 8.458037 -0.579261 1.055624
8 9.703817 9.685571 -0.018246 1.001202
9 10.784519 10.775697 -0.008821 1.002187
10 10.904140 10.360914 -0.543226 1.042237
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.4484613517
Tr@BSE@G0W0 correlation energy (triplet) = -0.1053751002
Tr@BSE@G0W0 correlation energy = -0.5538364519
Tr@BSE@G0W0 total energy = -130.3939327170
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 2126.275 seconds
Total CPU time for QuAcK = 2359.623 seconds