FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.15.out
2020-03-30 09:38:23 +02:00

940 lines
60 KiB
Plaintext

******************************************
* eDFT: density-functional for ensembles *
******************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
------------------
Nuclear repulsion energy = 0.7142857143
------------------
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 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
------------------
Number of shells 18
------------------
------------------
Number of basis functions 50
------------------
----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.85000000
2 0.15000000
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 1 H 0.000000 0.000000 0.000000
2 1 H 0.000000 0.000000 0.740848
-----------------------------------------------------------------------
Nuclear repulsion :
0.714285662548
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 0.0000 1.4000 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
-----------------------------------------------------------------------
30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
171 significant shell pairs computed in 0.015158 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.883482 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.444 seconds
Lowdin orthogonalization
----------------------------------------------------------
Quadrature grid: SG-1
----------------------------------------------------------
Radial precision = 0.1E-06
Number of radial points = 86
Number of angular points = 194
Total number of points = 16684
************************************************
* Restricted Kohn-Sham calculation *
* *** for ensembles *** *
************************************************
*******************************************************************
* EXCHANGE RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
*******************************************************************
* CORRELATION RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 16.0754313550 | -0.7788359461 | -0.0918561548 | 0.053386 | 2.000016 |
| 2 | -1.0278507408 | -0.5017511774 | -0.0764196390 | 0.034486 | 2.000000 |
| 3 | -1.0306306319 | -0.5163408662 | -0.0776744396 | 0.013738 | 2.000000 |
| 4 | -1.0312244289 | -0.5234752193 | -0.0783754185 | 0.001666 | 2.000000 |
| 5 | -1.0312339636 | -0.5246885832 | -0.0784898072 | 0.000033 | 2.000000 |
| 6 | -1.0312339740 | -0.5246826285 | -0.0784905408 | 0.000003 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.2753746950 au
Kinetic energy: 1.0746081914 au
Potential energy: -3.3499828865 au
-------------------------------------------------
Two-electron energy: 0.5298550068 au
Coulomb energy: 1.1330281761 au
Exchange energy: -0.5246826285 au
Correlation energy: -0.0784905408 au
-------------------------------------------------
Electronic energy: -1.7455196883 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0312339740 au
-------------------------------------------------
KS HOMO energy: -12.619229 eV
KS LUMO energy: -0.933348 eV
KS HOMO-LUMO gap: 11.685881 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.85138773 0.28807469 -0.15299180 -0.26061629 0.00000000
2 -0.28543107 0.17765179 -0.02572953 0.59959134 0.00000000
3 -0.10846581 -1.53350690 -0.41441908 4.46344095 0.00000000
4 -0.00184264 2.82741873 0.65471886 5.16954717 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111782
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01942100
7 -0.01249273 -0.00897504 -0.00553902 0.01106009 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00098532
9 0.00000000 0.00000000 0.00000000 0.00000000 0.01711894
10 -0.01664103 -0.05255425 -0.01089777 0.28356570 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02868085
12 0.00000000 0.00000000 0.00000000 0.00000000 0.49830317
13 -0.00124608 -0.52731298 -0.11866038 1.70705222 0.00000000
14 -0.00017184 0.00087667 0.00943533 0.00841730 0.00000000
15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014224
17 -0.00017192 0.00087671 0.00943531 0.00841726 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00247127
19 -0.00176446 -0.00157614 0.00969451 0.02116878 0.00000000
20 -0.00394247 0.02925754 0.07777990 0.10306303 0.00000000
21 0.00000000 -0.00000001 -0.00000000 0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00029104
23 -0.00394251 0.02925763 0.07777992 0.10306295 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00505651
25 -0.00548563 0.01482345 0.06482822 0.23879735 0.00000000
26 -0.85138773 -0.28807469 -0.15299180 0.26061629 0.00000000
27 -0.28543107 -0.17765179 -0.02572953 -0.59959134 0.00000000
28 -0.10846581 1.53350690 -0.41441908 -4.46344095 0.00000000
29 -0.00184264 -2.82741873 0.65471886 -5.16954717 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111782
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01942100
32 0.01249273 -0.00897504 0.00553902 0.01106009 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00098532
34 0.00000000 0.00000000 0.00000000 0.00000000 0.01711894
35 0.01664103 -0.05255425 0.01089777 0.28356570 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02868085
37 0.00000000 0.00000000 0.00000000 0.00000000 0.49830317
38 0.00124608 -0.52731298 0.11866038 1.70705222 0.00000000
39 -0.00017184 -0.00087667 0.00943533 -0.00841730 0.00000000
40 0.00000001 0.00000000 0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00014224
42 -0.00017192 -0.00087671 0.00943531 -0.00841726 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00247127
44 -0.00176446 0.00157614 0.00969451 -0.02116878 0.00000000
45 -0.00394247 -0.02925754 0.07777990 -0.10306303 0.00000000
46 0.00000000 0.00000001 -0.00000000 -0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00029104
48 -0.00394251 -0.02925763 0.07777992 -0.10306295 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00505651
50 -0.00548563 -0.01482345 0.06482822 -0.23879735 0.00000000
6 7 8 9 10
1 0.00000000 -0.51486389 0.00000000 0.00000000 0.61061323
2 0.00000000 -0.21790370 0.00000000 0.00000000 0.99078308
3 0.00000000 2.00243935 0.00000000 0.00000000 -1.67746365
4 0.00000000 -0.68446405 0.00000000 0.00000000 0.23020945
5 -0.01942099 0.00000000 -0.00076399 -0.01305322 0.00000000
6 -0.00111781 0.00000000 0.01305321 -0.00076399 0.00000000
7 0.00000000 0.00411377 0.00000000 0.00000000 0.00601524
8 -0.01711886 0.00000000 0.01978495 0.33803782 0.00000000
9 -0.00098531 0.00000000 -0.33803785 0.01978494 0.00000000
10 0.00000000 -0.17392572 0.00000000 0.00000000 -0.07045197
11 -0.49830323 0.00000000 0.17337792 2.96226743 0.00000000
12 -0.02868086 0.00000000 -2.96226739 0.17337793 0.00000000
13 0.00000000 -1.43975988 0.00000000 0.00000000 -1.98769564
14 0.00000000 -0.03132419 0.00000000 0.00000000 0.04635859
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00247127 0.00000000 -0.00001529 -0.00026128 0.00000000
17 0.00000000 -0.03132421 0.00000000 0.00000000 0.04635861
18 -0.00014224 0.00000000 0.00026128 -0.00001529 0.00000000
19 0.00000000 -0.03770732 0.00000000 0.00000000 0.06098753
20 0.00000000 -0.22907256 0.00000000 0.00000000 0.54351234
21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
22 0.00505656 0.00000000 0.02043933 0.34921835 0.00000000
23 0.00000000 -0.22907254 0.00000000 0.00000000 0.54351224
24 0.00029104 0.00000000 -0.34921834 0.02043933 0.00000000
25 0.00000000 -0.57920809 0.00000000 0.00000000 0.22994673
26 0.00000000 -0.51486389 0.00000000 0.00000000 0.61061323
27 0.00000000 -0.21790370 0.00000000 0.00000000 0.99078308
28 0.00000000 2.00243935 0.00000000 0.00000000 -1.67746365
29 0.00000000 -0.68446405 0.00000000 0.00000000 0.23020945
30 -0.01942099 0.00000000 0.00076399 0.01305322 0.00000000
31 -0.00111781 0.00000000 -0.01305321 0.00076399 0.00000000
32 0.00000000 -0.00411377 0.00000000 0.00000000 -0.00601524
33 -0.01711886 0.00000000 -0.01978495 -0.33803782 0.00000000
34 -0.00098531 0.00000000 0.33803785 -0.01978494 0.00000000
35 0.00000000 0.17392572 0.00000000 0.00000000 0.07045197
36 -0.49830323 0.00000000 -0.17337792 -2.96226743 0.00000000
37 -0.02868086 0.00000000 2.96226739 -0.17337793 0.00000000
38 0.00000000 1.43975988 0.00000000 0.00000000 1.98769564
39 0.00000000 -0.03132419 0.00000000 0.00000000 0.04635859
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00247127 0.00000000 -0.00001529 -0.00026128 0.00000000
42 0.00000000 -0.03132421 0.00000000 0.00000000 0.04635861
43 0.00014224 0.00000000 0.00026128 -0.00001529 0.00000000
44 0.00000000 -0.03770732 0.00000000 0.00000000 0.06098753
45 0.00000000 -0.22907256 0.00000000 0.00000000 0.54351234
46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
47 -0.00505656 0.00000000 0.02043933 0.34921835 0.00000000
48 0.00000000 -0.22907254 0.00000000 0.00000000 0.54351224
49 -0.00029104 0.00000000 -0.34921834 0.02043933 0.00000000
50 0.00000000 -0.57920809 0.00000000 0.00000000 0.22994673
11 12 13 14 15
1 0.43896751 -0.87962141 0.00000000 -0.00000000 -0.06479952
2 3.13763270 -2.75136694 -0.00000041 -0.00000000 0.68640979
3 68.36113909 78.93053958 0.00000025 0.00000000 2.08045785
4 3.50685831 -0.80093511 0.00000002 -0.00000000 -0.36839415
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00780028 0.04139657 -0.00000001 0.00000000 0.06803365
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 1.42978757 0.61574384 0.00000010 -0.00000000 -0.37146254
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 16.21995724 16.27735887 0.00000097 0.00000000 -1.78188122
14 -0.01730023 -0.08329641 -0.02887773 0.00321659 -0.06529456
15 -0.00000000 0.00000000 -0.00371420 -0.03334508 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.01730018 -0.08329646 0.02887768 -0.00321659 -0.06529452
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.05094168 -0.03250853 -0.00000002 -0.00000000 -0.07997218
20 -0.60127263 -2.02279806 0.46653055 -0.05196534 -0.35191371
21 -0.00000001 -0.00000001 0.06000440 0.53870338 0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.60127255 -2.02279794 -0.46653108 0.05196533 -0.35191396
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.26795839 -1.60811020 0.00000038 -0.00000000 -1.90508618
26 -0.43896751 0.87962141 0.00000000 -0.00000000 -0.06479952
27 -3.13763270 2.75136694 -0.00000041 -0.00000000 0.68640979
28 -68.36113909 -78.93053958 0.00000025 0.00000000 2.08045785
29 -3.50685831 0.80093511 0.00000002 -0.00000000 -0.36839415
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00780028 0.04139657 0.00000001 0.00000000 -0.06803365
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.42978757 0.61574384 -0.00000010 0.00000000 0.37146254
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 16.21995724 16.27735887 -0.00000097 -0.00000000 1.78188122
39 0.01730023 0.08329641 -0.02887773 0.00321659 -0.06529456
40 0.00000000 -0.00000000 -0.00371420 -0.03334508 -0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.01730018 0.08329646 0.02887768 -0.00321659 -0.06529452
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.05094168 0.03250853 -0.00000002 -0.00000000 -0.07997218
45 0.60127263 2.02279806 0.46653055 -0.05196534 -0.35191371
46 0.00000001 0.00000001 0.06000440 0.53870338 0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.60127255 2.02279794 -0.46653108 0.05196533 -0.35191396
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 -0.26795839 1.60811020 0.00000038 -0.00000000 -1.90508618
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.30799006
2 0.00000000 0.00000000 0.00000000 0.00000000 0.82291199
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.64760568
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22551687
5 0.00165052 -0.02918223 -0.00369163 0.06260639 0.00000000
6 -0.02918219 -0.00165052 0.06260641 0.00369163 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091881
8 -0.03594351 0.63550263 0.05541411 -0.93976903 0.00000000
9 0.63550263 0.03594351 -0.93976879 -0.05541413 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14314712
11 0.02307875 -0.40804604 0.16458482 -2.79119665 0.00000000
12 -0.40804612 -0.02307875 -2.79119658 -0.16458483 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.57842502
14 0.00000000 0.00000000 0.00000000 0.00000000 0.13289465
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00048152 -0.00851352 0.00087906 -0.01490801 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.13289466
18 -0.00851350 -0.00048152 -0.01490802 -0.00087906 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.14477253
20 0.00000000 0.00000000 0.00000000 0.00000000 1.37339063
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
22 -0.00955978 0.16902275 0.08167755 -1.38517093 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.37339042
24 0.16902266 0.00955979 -1.38517081 -0.08167755 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.22483448
26 0.00000000 0.00000000 0.00000000 0.00000000 0.30799006
27 0.00000000 0.00000000 0.00000000 0.00000000 0.82291199
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.64760568
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22551687
30 0.00165052 -0.02918223 0.00369163 -0.06260639 0.00000000
31 -0.02918219 -0.00165052 -0.06260641 -0.00369163 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00091881
33 -0.03594351 0.63550263 -0.05541411 0.93976903 0.00000000
34 0.63550263 0.03594351 0.93976879 0.05541413 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14314712
36 0.02307875 -0.40804604 -0.16458482 2.79119665 0.00000000
37 -0.40804612 -0.02307875 2.79119658 0.16458483 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.57842502
39 0.00000000 0.00000000 0.00000000 0.00000000 0.13289465
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00048152 0.00851352 0.00087906 -0.01490801 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.13289466
43 0.00851350 0.00048152 -0.01490802 -0.00087906 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.14477253
45 0.00000000 0.00000000 0.00000000 0.00000000 1.37339063
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
47 0.00955978 -0.16902275 0.08167755 -1.38517093 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.37339042
49 -0.16902266 -0.00955979 -1.38517081 -0.08167755 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.22483448
21 22 23 24 25
1 0.23159960 0.00000010 0.00000001 0.00000000 0.00000000
2 -10.21586928 -0.00001145 -0.00000081 0.00000000 0.00000000
3 -37.51123345 -0.00002334 -0.00000151 0.00000000 0.00000000
4 -2.00433701 -0.00000249 -0.00000018 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.00259937 -0.04298828
6 0.00000000 0.00000000 0.00000000 0.04298826 -0.00259937
7 -0.05426765 -0.00000005 -0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.03632898 0.60080766
9 0.00000000 0.00000000 0.00000000 -0.60080760 0.03632898
10 -4.06126984 -0.00000424 -0.00000030 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.01064318 -0.17601668
12 0.00000000 0.00000000 0.00000000 0.17601664 -0.01064318
13 -9.42789716 -0.00000690 -0.00000046 0.00000000 0.00000000
14 0.00535285 -0.04241721 0.00171716 0.00000000 0.00000000
15 0.00000000 -0.00198280 -0.04897904 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00194804 0.03221671
17 0.00535282 0.04241707 -0.00171717 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.03221670 0.00194805
19 -0.19480439 -0.00000027 -0.00000002 0.00000000 0.00000000
20 0.33603595 1.34514318 -0.05445512 0.00000000 0.00000000
21 -0.00000021 0.06287930 1.55323826 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.07022509 -1.16138047
23 0.33603919 -1.34514446 0.05445502 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 1.16138047 -0.07022509
25 -2.39859934 -0.00000331 -0.00000024 0.00000000 0.00000000
26 -0.23159960 -0.00000010 -0.00000001 0.00000000 0.00000000
27 10.21586928 0.00001145 0.00000081 0.00000000 0.00000000
28 37.51123345 0.00002334 0.00000151 0.00000000 0.00000000
29 2.00433701 0.00000249 0.00000018 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00259937 -0.04298828
31 0.00000000 0.00000000 0.00000000 0.04298826 -0.00259937
32 -0.05426765 -0.00000005 -0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.03632898 0.60080766
34 0.00000000 0.00000000 0.00000000 -0.60080760 0.03632898
35 -4.06126984 -0.00000424 -0.00000030 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.01064318 -0.17601668
37 0.00000000 0.00000000 0.00000000 0.17601664 -0.01064318
38 -9.42789716 -0.00000690 -0.00000046 0.00000000 0.00000000
39 -0.00535285 0.04241721 -0.00171716 0.00000000 0.00000000
40 -0.00000000 0.00198280 0.04897904 0.00000000 0.00000000
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50 0.81250222 -1.39472975 0.00000000 0.00000000 -0.00000029
36 37 38 39 40
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7 -0.00000000 -1.00329783 0.00000001 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03444032
17 -0.00436138 0.04881318 0.82005865 -0.00411948 0.00000000
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19 0.00000003 0.52620847 -0.00000023 -0.00000003 0.00000000
20 -0.00157830 0.11679350 0.45923387 -0.00230684 0.00000000
21 0.24714195 -0.00000000 0.00266382 0.53027675 0.00000000
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23 0.00157839 0.11679351 -0.45923226 0.00230702 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36900299
25 0.00000003 1.54688300 -0.00000018 -0.00000002 0.00000000
26 0.00000019 -0.07557079 0.00000037 0.00000004 0.00000000
27 -0.00000009 -1.82624743 0.00000902 0.00000098 0.00000000
28 -0.00000007 -0.59745856 0.00001027 0.00000112 0.00000000
29 0.00000001 0.08237097 0.00000012 0.00000001 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.03881033
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69095922
32 0.00000000 1.00329783 0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02653738
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47245800
35 0.00000001 -2.15792225 -0.00000406 -0.00000044 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00632222
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11255760
38 0.00000002 -0.72296855 -0.00000220 -0.00000024 0.00000000
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48 0.00157839 0.11679351 0.45923226 -0.00230702 0.00000000
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50 0.00000003 1.54688300 0.00000018 0.00000002 0.00000000
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2 0.00000000 0.00000000 0.00000000 -20.01599449 3.95301879
3 0.00000000 0.00000000 0.00000000 -10.55550991 1.98155016
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26 0.00000000 0.00000000 0.00000000 4.00222366 -4.84785582
27 0.00000000 0.00000000 0.00000000 20.01599449 3.95301879
28 0.00000000 0.00000000 0.00000000 10.55550991 1.98155016
29 0.00000000 0.00000000 0.00000000 0.73848892 -0.16193598
30 -0.69095923 0.03319541 0.59104289 0.00000000 0.00000000
31 -0.03881033 -0.59104293 0.03319541 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25866013 0.10141882
33 0.47245799 -0.18246425 -3.24876845 0.00000000 0.00000000
34 0.02653738 3.24876859 -0.18246424 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.97268557 -0.68763465
36 -0.11255760 -0.04134303 -0.73611095 0.00000000 0.00000000
37 -0.00632222 0.73611100 -0.04134303 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85941162 -0.37642049
39 0.00000000 0.00000000 0.00000000 -0.01147801 -1.77765087
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
41 -0.61315788 0.05739911 1.02198888 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01147768 -1.77765077
43 -0.03444032 -1.02198883 0.05739911 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 -0.26581270 -1.38612605
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
47 0.36900296 0.05670053 1.00955056 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26581289 -1.38612607
49 0.02072644 -1.00955062 0.05670052 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75701686 -0.88551948
46 47 48 49 50
1 0.00000000 0.00000000 2.62827281 -5.82252163 14.47501911
2 0.00000000 0.00000000 -18.73956167 0.16182530 9.68960384
3 0.00000000 0.00000000 -30.90414276 0.28107984 -4.27068142
4 0.00000000 0.00000000 0.36021600 -0.03462346 0.64761955
5 0.06340389 1.12528009 0.00000000 0.00000000 0.00000000
6 -1.12528007 0.06340389 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.38918865 -0.17737642 3.00802626
8 -0.00719577 -0.12770919 0.00000000 0.00000000 0.00000000
9 0.12770922 -0.00719577 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.14080806 1.07996265 6.06209464
11 -0.02698033 -0.47884174 0.00000000 0.00000000 0.00000000
12 0.47884178 -0.02698033 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.92375490 0.01487369 -0.23469410
14 0.00000000 0.00000000 1.77425791 -0.45379448 0.83746124
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
16 0.07255247 1.28764738 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77425767 -0.45379445 0.83746123
18 -1.28764741 0.07255247 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.64363795 1.24877104 3.60277265
20 0.00000000 0.00000000 3.24891983 -0.17581808 1.00452067
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
22 -0.01786971 -0.31714817 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.24891993 -0.17581810 1.00452067
24 0.31714820 -0.01786971 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35444923 0.11826491 1.84804559
26 0.00000000 0.00000000 -2.62827281 -5.82252163 -14.47501911
27 0.00000000 0.00000000 18.73956167 0.16182530 -9.68960384
28 0.00000000 0.00000000 30.90414276 0.28107984 4.27068142
29 0.00000000 0.00000000 -0.36021600 -0.03462346 -0.64761955
30 -0.06340389 -1.12528009 0.00000000 0.00000000 0.00000000
31 1.12528007 -0.06340389 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.38918865 0.17737642 3.00802626
33 0.00719577 0.12770919 0.00000000 0.00000000 0.00000000
34 -0.12770922 0.00719577 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.14080806 -1.07996265 6.06209464
36 0.02698033 0.47884174 0.00000000 0.00000000 0.00000000
37 -0.47884178 0.02698033 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 -1.77425791 -0.45379448 -0.83746124
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
41 0.07255247 1.28764738 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77425767 -0.45379445 -0.83746123
43 -1.28764741 0.07255247 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.64363795 1.24877104 -3.60277265
45 0.00000000 0.00000000 -3.24891983 -0.17581808 -1.00452067
46 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
47 -0.01786971 -0.31714817 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.24891993 -0.17581810 -1.00452067
49 0.31714820 -0.01786971 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35444923 0.11826491 -1.84804559
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.46374811
2 -0.03429991
3 -0.01340944
4 0.05302457
5 0.06893249
6 0.06893261
7 0.15975645
8 0.19508652
9 0.19508659
10 0.21779059
11 0.27099349
12 0.38422853
13 0.58733394
14 0.58733397
15 0.63364271
16 0.65648279
17 0.65648310
18 0.70182899
19 0.70182906
20 0.77924922
21 0.84527445
22 0.86894448
23 0.86894455
24 0.87899023
25 0.87899028
26 1.03972705
27 1.52381345
28 1.65058880
29 1.65058909
30 2.04376724
31 2.53164890
32 2.69480063
33 3.14121356
34 3.14121399
35 3.17651703
36 3.17651828
37 3.80966102
38 3.97574492
39 3.97574711
40 3.98409140
41 3.98409172
42 4.07358764
43 4.07358794
44 4.71231362
45 5.09533380
46 5.28670850
47 5.28670915
48 5.30051473
49 5.52851827
50 9.43470972
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0312339740 au
GIC Ensemble energy: -0.9500840558 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1951138967 au
Kinetic energy state 2: 0.3917425282 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7175347159 au
Potential energy state 2: -1.2671891864 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3536974381 au
Hartree energy state 2: 0.4239487173 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6060922326 au
Exchange energy state 2: -0.0633615388 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0852341401 au
Correlation energy state 2: -0.0406570495 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0238136996 au
c ensemble derivative state 1: -0.0011849097 au
xc ensemble derivative state 1: 0.0226287899 au
x ensemble derivative state 2: -0.1349442976 au
c ensemble derivative state 2: 0.0067144884 au
xc ensemble derivative state 2: -0.1282298092 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1231352497 au
Individual energy state 2: 0.0305393759 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.1536746256 au
x energy contribution : 0.5427306938 au
c energy contribution : 0.0445770907 au
xc energy contribution : 0.5873077845 au
x ensemble derivative : -0.1587579972 au
c ensemble derivative : 0.0078993981 au
xc ensemble derivative : -0.1508585991 au
-------------------------------------------------
Excitation energy 1 -> 2: 31.3930855791 eV
x energy contribution : 14.7684544145 eV
c energy contribution : 1.2130044224 eV
xc energy contribution : 15.9814588369 eV
x ensemble derivative : -4.3200251454 eV
c ensemble derivative : 0.2149535711 eV
xc ensemble derivative : -4.1050715742 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 86.502 seconds