940 lines
60 KiB
Plaintext
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 0.95000000
|
|
2 0.05000000
|
|
|
|
|
|
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 0.018080 seconds
|
|
1
|
|
2
|
|
3
|
|
4
|
|
7
|
|
10
|
|
13
|
|
19
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
32
|
|
35
|
|
38
|
|
44
|
|
Computed ERIs in 0.947981 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 0.428 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: RS51 *
|
|
*******************************************************************
|
|
|
|
|
|
*******************************************************************
|
|
* CORRELATION RUNG *
|
|
*******************************************************************
|
|
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
|
|
* You have selected the following functional: RVWN5 *
|
|
*******************************************************************
|
|
|
|
|
|
------------------------------------------------------------------------------------------
|
|
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
|
|
------------------------------------------------------------------------------------------
|
|
| 1 | 16.8514968263 | -0.7873636885 | -0.1051016128 | 0.053106 | 2.000019 |
|
|
| 2 | -1.0966468041 | -0.5277533255 | -0.0904710145 | 0.030126 | 2.000000 |
|
|
| 3 | -1.0976927322 | -0.5330393438 | -0.0909947217 | 0.018619 | 2.000000 |
|
|
| 4 | -1.0980930130 | -0.5357062669 | -0.0913217629 | 0.002034 | 2.000000 |
|
|
| 5 | -1.0981020465 | -0.5369070661 | -0.0914334584 | 0.000024 | 2.000000 |
|
|
| 6 | -1.0981020512 | -0.5369142584 | -0.0914347204 | 0.000002 | 2.000000 |
|
|
------------------------------------------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -2.4183940677 au
|
|
Kinetic energy: 1.0900784178 au
|
|
Potential energy: -3.5084724854 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.6060063022 au
|
|
Coulomb energy: 1.2343552809 au
|
|
Exchange energy: -0.5369142584 au
|
|
Correlation energy: -0.0914347204 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.8123877654 au
|
|
Nuclear repulsion: 0.7142857143 au
|
|
Kohn-Sham energy: -1.0981020512 au
|
|
-------------------------------------------------
|
|
KS HOMO energy: -11.017974 eV
|
|
KS LUMO energy: -0.319436 eV
|
|
KS HOMO-LUMO gap: 10.698538 eV
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Kohn-Sham orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.81971570 -0.23809321 -0.13598406 0.24378841 0.00000000
|
|
2 0.27916636 -0.22275665 -0.02577511 -0.76106277 0.00000000
|
|
3 0.12292114 0.64615482 -0.50180273 -5.74849329 0.00000000
|
|
4 0.00416471 -3.43296060 0.68525793 -4.92501293 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112804
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01952857
|
|
7 0.01116150 0.00701623 -0.00557352 -0.01114538 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020085
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00347715
|
|
10 0.01209123 0.01973401 -0.00113035 -0.34041257 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02923329
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.50608523
|
|
13 0.00144460 0.24649668 -0.04926065 -2.06864635 0.00000000
|
|
14 0.00001016 -0.00162731 0.01087181 -0.00933630 0.00000000
|
|
15 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011564
|
|
17 0.00001020 -0.00162732 0.01087180 -0.00933628 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00200189
|
|
19 0.00098182 -0.00122001 0.01160422 -0.02367463 0.00000000
|
|
20 0.00517119 -0.03896172 0.08475765 -0.10383861 0.00000000
|
|
21 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00012728
|
|
23 0.00517124 -0.03896176 0.08475768 -0.10383858 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00220352
|
|
25 0.00454465 -0.04031371 0.09145858 -0.27060302 0.00000000
|
|
26 0.81971570 0.23809321 -0.13598406 -0.24378841 0.00000000
|
|
27 0.27916636 0.22275665 -0.02577511 0.76106277 0.00000000
|
|
28 0.12292114 -0.64615482 -0.50180274 5.74849329 0.00000000
|
|
29 0.00416471 3.43296060 0.68525793 4.92501293 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112804
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01952857
|
|
32 -0.01116150 0.00701623 0.00557352 -0.01114538 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020085
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00347715
|
|
35 -0.01209123 0.01973401 0.00113035 -0.34041257 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02923329
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.50608523
|
|
38 -0.00144460 0.24649668 0.04926065 -2.06864635 0.00000000
|
|
39 0.00001016 0.00162731 0.01087181 0.00933630 0.00000000
|
|
40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00011564
|
|
42 0.00001020 0.00162732 0.01087180 0.00933628 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200189
|
|
44 0.00098182 0.00122001 0.01160422 0.02367463 0.00000000
|
|
45 0.00517119 0.03896172 0.08475765 0.10383861 0.00000000
|
|
46 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012728
|
|
48 0.00517124 0.03896176 0.08475768 0.10383858 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00220352
|
|
50 0.00454465 0.04031371 0.09145858 0.27060302 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.53477478 0.00000000 0.00000000 -0.60793878
|
|
2 0.00000000 -0.23307424 0.00000000 0.00000000 -1.00337383
|
|
3 0.00000000 2.03979804 0.00000000 0.00000000 1.69752037
|
|
4 0.00000000 -0.66187183 0.00000000 0.00000000 -0.22730806
|
|
5 0.01952855 0.00000000 -0.00080260 -0.01372338 0.00000000
|
|
6 0.00112804 0.00000000 0.01372338 -0.00080260 0.00000000
|
|
7 0.00000000 0.00544422 0.00000000 0.00000000 -0.00565237
|
|
8 0.00347719 0.00000000 0.02001213 0.34217969 0.00000000
|
|
9 0.00020085 0.00000000 -0.34217977 0.02001213 0.00000000
|
|
10 0.00000000 -0.17704857 0.00000000 0.00000000 0.07303443
|
|
11 0.50608522 0.00000000 0.17421332 2.97880654 0.00000000
|
|
12 0.02923329 0.00000000 -2.97880667 0.17421331 0.00000000
|
|
13 0.00000000 -1.43950880 0.00000000 0.00000000 2.01223711
|
|
14 0.00000000 -0.03265342 0.00000000 0.00000000 -0.04745580
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00200190 0.00000000 -0.00000447 -0.00007649 0.00000000
|
|
17 0.00000000 -0.03265344 0.00000000 0.00000000 -0.04745583
|
|
18 0.00011564 0.00000000 0.00007649 -0.00000447 0.00000000
|
|
19 0.00000000 -0.03913701 0.00000000 0.00000000 -0.06167152
|
|
20 0.00000000 -0.24251445 0.00000000 0.00000000 -0.55880829
|
|
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
|
|
22 -0.00220364 0.00000000 0.02087790 0.35698308 0.00000000
|
|
23 0.00000000 -0.24251443 0.00000000 0.00000000 -0.55880811
|
|
24 -0.00012729 0.00000000 -0.35698316 0.02087789 0.00000000
|
|
25 0.00000000 -0.60490423 0.00000000 0.00000000 -0.23560343
|
|
26 0.00000000 -0.53477478 0.00000000 0.00000000 -0.60793878
|
|
27 0.00000000 -0.23307424 0.00000000 0.00000000 -1.00337383
|
|
28 0.00000000 2.03979805 0.00000000 0.00000000 1.69752036
|
|
29 0.00000000 -0.66187183 0.00000000 0.00000000 -0.22730807
|
|
30 0.01952855 0.00000000 0.00080260 0.01372338 0.00000000
|
|
31 0.00112804 0.00000000 -0.01372338 0.00080260 0.00000000
|
|
32 0.00000000 -0.00544422 0.00000000 0.00000000 0.00565237
|
|
33 0.00347719 0.00000000 -0.02001213 -0.34217969 0.00000000
|
|
34 0.00020085 0.00000000 0.34217977 -0.02001213 0.00000000
|
|
35 0.00000000 0.17704857 0.00000000 0.00000000 -0.07303443
|
|
36 0.50608522 0.00000000 -0.17421332 -2.97880654 0.00000000
|
|
37 0.02923329 0.00000000 2.97880667 -0.17421331 0.00000000
|
|
38 0.00000000 1.43950880 0.00000000 0.00000000 -2.01223710
|
|
39 0.00000000 -0.03265342 0.00000000 0.00000000 -0.04745580
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00200190 0.00000000 -0.00000447 -0.00007649 0.00000000
|
|
42 0.00000000 -0.03265344 0.00000000 0.00000000 -0.04745583
|
|
43 -0.00011564 0.00000000 0.00007649 -0.00000447 0.00000000
|
|
44 0.00000000 -0.03913701 0.00000000 0.00000000 -0.06167152
|
|
45 0.00000000 -0.24251445 0.00000000 0.00000000 -0.55880829
|
|
46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
|
|
47 0.00220364 0.00000000 0.02087790 0.35698308 0.00000000
|
|
48 0.00000000 -0.24251443 0.00000000 0.00000000 -0.55880811
|
|
49 0.00012729 0.00000000 -0.35698316 0.02087789 0.00000000
|
|
50 0.00000000 -0.60490423 0.00000000 0.00000000 -0.23560343
|
|
11 12 13 14 15
|
|
1 -0.38776572 0.89734606 -0.00000011 0.00000002 0.06010776
|
|
2 -3.07905098 3.00171058 -0.00000059 0.00000009 -0.73140700
|
|
3 -72.68038669 -75.26432713 0.00000009 -0.00000002 -2.02500380
|
|
4 -3.30939393 0.93879988 0.00000007 -0.00000001 0.35741825
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.01080261 -0.04037543 -0.00000002 0.00000000 -0.06705289
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -1.49428771 -0.51909936 0.00000014 -0.00000002 0.38811650
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -17.09812393 -15.39894452 0.00000142 -0.00000021 1.80299294
|
|
14 0.02207136 0.08310758 -0.03099888 0.00115107 0.06427120
|
|
15 0.00000000 -0.00000000 0.00132914 0.03579437 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.02207134 0.08310761 0.03099884 -0.00115107 0.06427115
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.05176227 0.03785431 -0.00000002 0.00000000 0.07940584
|
|
20 0.70601885 2.01507617 0.46980016 -0.01744489 0.33337779
|
|
21 0.00000000 0.00000001 -0.02014367 -0.54247881 -0.00000003
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.70601879 2.01507597 -0.46980071 0.01744497 0.33337820
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.20355437 1.65592374 0.00000065 -0.00000010 1.91502007
|
|
26 0.38776572 -0.89734606 -0.00000011 0.00000002 0.06010776
|
|
27 3.07905098 -3.00171058 -0.00000059 0.00000009 -0.73140700
|
|
28 72.68038669 75.26432713 0.00000009 -0.00000002 -2.02500380
|
|
29 3.30939393 -0.93879988 0.00000007 -0.00000001 0.35741825
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.01080261 -0.04037543 0.00000002 -0.00000000 0.06705289
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -1.49428771 -0.51909936 -0.00000014 0.00000002 -0.38811650
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -17.09812393 -15.39894452 -0.00000142 0.00000021 -1.80299294
|
|
39 -0.02207136 -0.08310758 -0.03099888 0.00115107 0.06427120
|
|
40 -0.00000000 0.00000000 0.00132914 0.03579437 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.02207134 -0.08310761 0.03099884 -0.00115107 0.06427115
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.05176227 -0.03785431 -0.00000002 0.00000000 0.07940584
|
|
45 -0.70601885 -2.01507617 0.46980016 -0.01744489 0.33337779
|
|
46 -0.00000000 -0.00000001 -0.02014367 -0.54247881 -0.00000003
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.70601879 -2.01507597 -0.46980071 0.01744497 0.33337820
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.20355437 -1.65592374 0.00000065 -0.00000010 1.91502007
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.34373364
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.77966903
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.66064933
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22724090
|
|
5 -0.00188302 -0.03317597 0.00463005 -0.06204878 0.00000000
|
|
6 0.03317596 -0.00188302 -0.06204879 -0.00463005 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00135540
|
|
8 0.03634448 0.64033387 -0.07166022 0.96034207 0.00000000
|
|
9 -0.64033386 0.03634448 0.96034197 0.07166022 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14004539
|
|
11 -0.02274284 -0.40069388 -0.20765516 2.78285477 0.00000000
|
|
12 0.40069390 -0.02274284 2.78285460 0.20765517 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.54346615
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.13642673
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 -0.00057228 -0.01008279 -0.00109401 0.01466122 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.13642674
|
|
18 0.01008277 -0.00057229 0.01466121 0.00109401 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.15079793
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 1.38112811
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
|
22 0.00945928 0.16665799 -0.10400835 1.39384994 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 1.38112790
|
|
24 -0.16665797 0.00945928 1.39384988 0.10400835 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.24988851
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.34373364
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.77966903
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.66064933
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22724090
|
|
30 -0.00188302 -0.03317597 -0.00463005 0.06204878 0.00000000
|
|
31 0.03317596 -0.00188302 0.06204879 0.00463005 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00135540
|
|
33 0.03634448 0.64033387 0.07166022 -0.96034207 0.00000000
|
|
34 -0.64033386 0.03634448 -0.96034197 -0.07166022 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14004539
|
|
36 -0.02274284 -0.40069388 0.20765516 -2.78285477 0.00000000
|
|
37 0.40069390 -0.02274284 -2.78285460 -0.20765517 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 1.54346615
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.13642673
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
41 0.00057228 0.01008279 -0.00109401 0.01466122 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.13642674
|
|
43 -0.01008277 0.00057229 0.01466121 0.00109401 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.15079793
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.38112811
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
|
47 -0.00945928 -0.16665799 -0.10400835 1.39384994 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.38112790
|
|
49 0.16665797 -0.00945928 1.39384988 0.10400835 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.24988851
|
|
21 22 23 24 25
|
|
1 0.23186327 0.00000025 -0.00000003 0.00000000 0.00000000
|
|
2 -10.40641052 -0.00002070 0.00000223 0.00000000 0.00000000
|
|
3 -40.23856245 -0.00006369 0.00000677 0.00000000 0.00000000
|
|
4 -1.94960685 -0.00000406 0.00000044 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00297893 -0.04406409
|
|
6 0.00000000 0.00000000 0.00000000 -0.04406408 -0.00297893
|
|
7 -0.05633462 -0.00000010 0.00000001 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.04054711 0.59976975
|
|
9 0.00000000 0.00000000 0.00000000 0.59976974 0.04054711
|
|
10 -4.20950702 -0.00000808 0.00000087 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.01167413 -0.17268297
|
|
12 0.00000000 0.00000000 0.00000000 -0.17268292 -0.01167414
|
|
13 -9.96286775 -0.00001658 0.00000177 0.00000000 0.00000000
|
|
14 0.01164904 -0.04372584 -0.00023495 0.00000000 0.00000000
|
|
15 0.00000001 -0.00027130 0.05049015 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.00223785 0.03310216
|
|
17 0.01164889 0.04372577 0.00023496 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.03310216 0.00223785
|
|
19 -0.19389918 -0.00000042 0.00000005 0.00000000 0.00000000
|
|
20 0.49211519 1.34693849 0.00723754 0.00000000 0.00000000
|
|
21 -0.00000036 0.00835721 -1.55531037 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.07854588 -1.16184475
|
|
23 0.49212071 -1.34693816 -0.00723757 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 -1.16184475 -0.07854588
|
|
25 -2.34808847 -0.00000518 0.00000056 0.00000000 0.00000000
|
|
26 -0.23186327 -0.00000025 0.00000003 0.00000000 0.00000000
|
|
27 10.40641052 0.00002070 -0.00000223 0.00000000 0.00000000
|
|
28 40.23856245 0.00006369 -0.00000677 0.00000000 0.00000000
|
|
29 1.94960685 0.00000406 -0.00000044 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00297893 -0.04406409
|
|
31 0.00000000 0.00000000 0.00000000 -0.04406408 -0.00297893
|
|
32 -0.05633462 -0.00000010 0.00000001 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 -0.04054711 0.59976975
|
|
34 0.00000000 0.00000000 0.00000000 0.59976974 0.04054711
|
|
35 -4.20950702 -0.00000808 0.00000087 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.01167413 -0.17268297
|
|
37 0.00000000 0.00000000 0.00000000 -0.17268292 -0.01167414
|
|
38 -9.96286775 -0.00001658 0.00000177 0.00000000 0.00000000
|
|
39 -0.01164904 0.04372584 0.00023495 0.00000000 0.00000000
|
|
40 -0.00000001 0.00027130 -0.05049015 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00223785 -0.03310216
|
|
42 -0.01164889 -0.04372577 -0.00023496 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -0.03310216 -0.00223785
|
|
44 0.19389918 0.00000042 -0.00000005 0.00000000 0.00000000
|
|
45 -0.49211519 -1.34693849 -0.00723754 0.00000000 0.00000000
|
|
46 0.00000036 -0.00835721 1.55531037 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 -0.07854588 1.16184475
|
|
48 -0.49212071 1.34693816 0.00723757 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 1.16184475 0.07854588
|
|
50 2.34808847 0.00000518 -0.00000056 0.00000000 0.00000000
|
|
26 27 28 29 30
|
|
1 -0.26489925 0.44692651 0.00000000 0.00000000 1.23088325
|
|
2 5.28259307 -2.18210946 0.00000000 0.00000000 29.32073199
|
|
3 70.67935482 -1.18330142 0.00000000 0.00000000 37.93458493
|
|
4 -0.31511105 0.18007820 0.00000000 0.00000000 1.03406733
|
|
5 0.00000000 0.00000000 0.00446749 0.07795144 0.00000000
|
|
6 0.00000000 0.00000000 -0.07795141 0.00446749 0.00000000
|
|
7 0.07328675 -0.08702735 0.00000000 0.00000000 0.09619917
|
|
8 0.00000000 0.00000000 -0.21278111 -3.71273148 0.00000000
|
|
9 0.00000000 0.00000000 3.71273148 -0.21278111 0.00000000
|
|
10 3.31583742 2.21358665 0.00000000 0.00000000 13.56405003
|
|
11 0.00000000 0.00000000 -0.11142899 -1.94427926 0.00000000
|
|
12 0.00000000 0.00000000 1.94427929 -0.11142899 0.00000000
|
|
13 14.34029366 1.46039488 0.00000000 0.00000000 8.73946391
|
|
14 -0.19703533 0.05208228 0.00000000 0.00000000 -0.06421033
|
|
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 0.00000000 0.00000000 -0.00491324 -0.08572909 0.00000000
|
|
17 -0.19703531 0.05208231 0.00000000 0.00000000 -0.06421026
|
|
18 0.00000000 0.00000000 0.08572912 -0.00491324 0.00000000
|
|
19 0.00084340 0.12525529 0.00000000 0.00000000 0.39193223
|
|
20 -3.89930671 0.16732615 0.00000000 0.00000000 -1.95566504
|
|
21 -0.00000003 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.10507742 -1.83345333 0.00000000
|
|
23 -3.89930629 0.16732612 0.00000000 0.00000000 -1.95566511
|
|
24 0.00000000 0.00000000 1.83345335 -0.10507742 0.00000000
|
|
25 -1.16300023 2.42796191 0.00000000 0.00000000 1.95562916
|
|
26 0.26489925 0.44692651 0.00000000 0.00000000 -1.23088325
|
|
27 -5.28259307 -2.18210946 0.00000000 0.00000000 -29.32073199
|
|
28 -70.67935482 -1.18330142 0.00000000 0.00000000 -37.93458493
|
|
29 0.31511105 0.18007820 0.00000000 0.00000000 -1.03406733
|
|
30 0.00000000 0.00000000 -0.00446749 -0.07795144 0.00000000
|
|
31 0.00000000 0.00000000 0.07795141 -0.00446749 0.00000000
|
|
32 0.07328675 0.08702735 0.00000000 0.00000000 0.09619917
|
|
33 0.00000000 0.00000000 0.21278111 3.71273148 0.00000000
|
|
34 0.00000000 0.00000000 -3.71273148 0.21278111 0.00000000
|
|
35 3.31583742 -2.21358665 0.00000000 0.00000000 13.56405003
|
|
36 0.00000000 0.00000000 0.11142899 1.94427926 0.00000000
|
|
37 0.00000000 0.00000000 -1.94427929 0.11142899 0.00000000
|
|
38 14.34029366 -1.46039488 0.00000000 0.00000000 8.73946391
|
|
39 0.19703533 0.05208228 0.00000000 0.00000000 0.06421033
|
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 -0.00491324 -0.08572909 0.00000000
|
|
42 0.19703531 0.05208231 0.00000000 0.00000000 0.06421026
|
|
43 0.00000000 0.00000000 0.08572912 -0.00491324 0.00000000
|
|
44 -0.00084340 0.12525529 0.00000000 0.00000000 -0.39193223
|
|
45 3.89930671 0.16732615 0.00000000 0.00000000 1.95566504
|
|
46 0.00000003 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
47 0.00000000 0.00000000 -0.10507742 -1.83345333 0.00000000
|
|
48 3.89930629 0.16732612 0.00000000 0.00000000 1.95566511
|
|
49 0.00000000 0.00000000 1.83345335 -0.10507742 0.00000000
|
|
50 1.16300023 2.42796191 0.00000000 0.00000000 -1.95562916
|
|
31 32 33 34 35
|
|
1 6.68641673 5.57890179 0.00000000 0.00000000 -0.00000115
|
|
2 -2.25922441 -20.42503338 0.00000000 0.00000000 0.00000051
|
|
3 -2.48743333 -46.38490995 0.00000000 0.00000000 0.00000041
|
|
4 0.20460570 0.45077333 0.00000000 0.00000000 -0.00000003
|
|
5 0.00000000 0.00000000 -0.03562579 -0.63220499 0.00000000
|
|
6 0.00000000 0.00000000 0.63220500 -0.03562579 0.00000000
|
|
7 -0.02160104 -0.56801180 0.00000000 0.00000000 0.00000002
|
|
8 0.00000000 0.00000000 0.02588894 0.45941760 0.00000000
|
|
9 0.00000000 0.00000000 -0.45941763 0.02588893 0.00000000
|
|
10 -0.40384257 -8.83747785 0.00000000 0.00000000 0.00000011
|
|
11 0.00000000 0.00000000 -0.00901524 -0.15998185 0.00000000
|
|
12 0.00000000 0.00000000 0.15998186 -0.00901524 0.00000000
|
|
13 -0.72683455 -9.05607748 0.00000000 0.00000000 0.00000011
|
|
14 0.56894088 0.69091177 0.00000000 0.00000000 0.59134395
|
|
15 0.00000001 0.00000000 0.00000000 0.00000000 0.00077241
|
|
16 0.00000000 0.00000000 -0.01863570 -0.33070375 0.00000000
|
|
17 0.56894071 0.69091176 0.00000000 0.00000000 -0.59134427
|
|
18 0.00000000 0.00000000 0.33070374 -0.01863570 0.00000000
|
|
19 0.91532984 -0.23626574 0.00000000 0.00000000 -0.00000018
|
|
20 1.57082907 4.11401824 0.00000000 0.00000000 -0.21247712
|
|
21 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00027753
|
|
22 0.00000000 0.00000000 0.00900400 0.15978245 0.00000000
|
|
23 1.57082914 4.11401822 0.00000000 0.00000000 0.21247656
|
|
24 0.00000000 0.00000000 -0.15978244 0.00900400 0.00000000
|
|
25 0.82072291 1.40910951 0.00000000 0.00000000 -0.00000014
|
|
26 6.68641673 -5.57890179 0.00000000 0.00000000 -0.00000115
|
|
27 -2.25922441 20.42503338 0.00000000 0.00000000 0.00000051
|
|
28 -2.48743333 46.38490995 0.00000000 0.00000000 0.00000041
|
|
29 0.20460570 -0.45077333 0.00000000 0.00000000 -0.00000003
|
|
30 0.00000000 0.00000000 -0.03562579 -0.63220499 0.00000000
|
|
31 0.00000000 0.00000000 0.63220500 -0.03562579 0.00000000
|
|
32 0.02160104 -0.56801180 0.00000000 0.00000000 -0.00000002
|
|
33 0.00000000 0.00000000 0.02588894 0.45941760 0.00000000
|
|
34 0.00000000 0.00000000 -0.45941763 0.02588893 0.00000000
|
|
35 0.40384257 -8.83747785 0.00000000 0.00000000 -0.00000011
|
|
36 0.00000000 0.00000000 -0.00901524 -0.15998185 0.00000000
|
|
37 0.00000000 0.00000000 0.15998186 -0.00901524 0.00000000
|
|
38 0.72683455 -9.05607748 0.00000000 0.00000000 -0.00000011
|
|
39 0.56894088 -0.69091177 0.00000000 0.00000000 0.59134395
|
|
40 0.00000001 -0.00000000 0.00000000 0.00000000 0.00077241
|
|
41 0.00000000 0.00000000 0.01863570 0.33070375 0.00000000
|
|
42 0.56894071 -0.69091176 0.00000000 0.00000000 -0.59134427
|
|
43 0.00000000 0.00000000 -0.33070374 0.01863570 0.00000000
|
|
44 0.91532984 0.23626574 0.00000000 0.00000000 -0.00000018
|
|
45 1.57082907 -4.11401824 0.00000000 0.00000000 -0.21247712
|
|
46 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00027753
|
|
47 0.00000000 0.00000000 -0.00900400 -0.15978245 0.00000000
|
|
48 1.57082914 -4.11401822 0.00000000 0.00000000 0.21247656
|
|
49 0.00000000 0.00000000 0.15978244 -0.00900400 0.00000000
|
|
50 0.82072291 -1.40910951 0.00000000 0.00000000 -0.00000014
|
|
36 37 38 39 40
|
|
1 -0.00000013 -0.14751555 -0.00000028 -0.00000003 0.00000000
|
|
2 0.00000006 -1.80223896 -0.00000506 -0.00000056 0.00000000
|
|
3 0.00000005 -0.58055344 -0.00000540 -0.00000060 0.00000000
|
|
4 -0.00000000 0.08053146 -0.00000009 -0.00000001 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.04026957
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69058182
|
|
7 0.00000000 -1.00394153 0.00000001 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02746358
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47097218
|
|
10 0.00000001 2.15454704 -0.00000230 -0.00000026 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00652717
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11193420
|
|
13 0.00000001 0.71969169 -0.00000118 -0.00000013 0.00000000
|
|
14 -0.00066894 0.04266447 -0.82000108 0.00092834 0.00000000
|
|
15 0.68282536 0.00000000 -0.00107193 -0.94685584 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03575399
|
|
17 0.00066890 0.04266445 0.82000135 -0.00092831 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61314425
|
|
19 -0.00000002 0.52826203 -0.00000016 -0.00000002 0.00000000
|
|
20 0.00024032 0.10823401 0.45714598 -0.00051749 0.00000000
|
|
21 -0.24534714 0.00000000 0.00059760 0.52786634 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02141664
|
|
23 -0.00024038 0.10823401 -0.45714518 0.00051758 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36727348
|
|
25 -0.00000002 1.53300420 -0.00000015 -0.00000002 0.00000000
|
|
26 -0.00000013 -0.14751555 0.00000028 0.00000003 0.00000000
|
|
27 0.00000006 -1.80223896 0.00000506 0.00000056 0.00000000
|
|
28 0.00000005 -0.58055344 0.00000540 0.00000060 0.00000000
|
|
29 -0.00000000 0.08053146 0.00000009 0.00000001 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.04026957
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69058182
|
|
32 -0.00000000 1.00394153 0.00000001 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02746358
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47097218
|
|
35 -0.00000001 -2.15454704 -0.00000230 -0.00000026 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00652717
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11193420
|
|
38 -0.00000001 -0.71969169 -0.00000118 -0.00000013 0.00000000
|
|
39 -0.00066894 0.04266447 0.82000108 -0.00092834 0.00000000
|
|
40 0.68282536 0.00000000 0.00107193 0.94685584 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03575399
|
|
42 0.00066890 0.04266445 -0.82000135 0.00092831 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61314425
|
|
44 -0.00000002 0.52826203 0.00000016 0.00000002 0.00000000
|
|
45 0.00024032 0.10823401 -0.45714598 0.00051749 0.00000000
|
|
46 -0.24534714 0.00000000 -0.00059760 -0.52786634 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02141664
|
|
48 -0.00024038 0.10823401 0.45714518 -0.00051758 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36727348
|
|
50 -0.00000002 1.53300420 0.00000015 0.00000002 0.00000000
|
|
41 42 43 44 45
|
|
1 0.00000000 0.00000000 0.00000000 -4.02209375 -4.87732351
|
|
2 0.00000000 0.00000000 0.00000000 -19.99017616 3.94118360
|
|
3 0.00000000 0.00000000 0.00000000 -10.52240571 1.97074662
|
|
4 0.00000000 0.00000000 0.00000000 -0.73516575 -0.16118200
|
|
5 0.69058183 -0.03388477 -0.58326227 0.00000000 0.00000000
|
|
6 0.04026957 0.58326231 -0.03388477 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25050094 -0.10329959
|
|
8 -0.47097219 0.18798944 3.23588283 0.00000000 0.00000000
|
|
9 -0.02746358 -3.23588285 0.18798944 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.96203390 0.69733687
|
|
11 0.11193421 0.04232192 0.72849179 0.00000000 0.00000000
|
|
12 0.00652717 -0.72849180 0.04232192 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.85011332 0.37190551
|
|
14 0.00000000 0.00000000 0.00000000 0.01197946 -1.77969160
|
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
|
16 -0.61314424 0.05984843 1.03017769 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01197926 -1.77969155
|
|
18 -0.03575399 -1.03017765 0.05984844 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65931563 -1.20161425
|
|
20 0.00000000 0.00000000 0.00000000 0.26608436 -1.37893435
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
22 0.36727347 0.05824449 1.00256875 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26608448 -1.37893436
|
|
24 0.02141664 -1.00256877 0.05824449 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75263036 -0.88008604
|
|
26 0.00000000 0.00000000 0.00000000 4.02209375 -4.87732351
|
|
27 0.00000000 0.00000000 0.00000000 19.99017616 3.94118360
|
|
28 0.00000000 0.00000000 0.00000000 10.52240571 1.97074662
|
|
29 0.00000000 0.00000000 0.00000000 0.73516575 -0.16118200
|
|
30 0.69058183 0.03388477 0.58326227 0.00000000 0.00000000
|
|
31 0.04026957 -0.58326231 0.03388477 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25050094 0.10329959
|
|
33 -0.47097219 -0.18798944 -3.23588283 0.00000000 0.00000000
|
|
34 -0.02746358 3.23588285 -0.18798944 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.96203390 -0.69733687
|
|
36 0.11193421 -0.04232192 -0.72849179 0.00000000 0.00000000
|
|
37 0.00652717 0.72849180 -0.04232192 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.85011332 -0.37190551
|
|
39 0.00000000 0.00000000 0.00000000 -0.01197946 -1.77969160
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
|
41 0.61314424 0.05984843 1.03017769 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01197926 -1.77969155
|
|
43 0.03575399 -1.03017765 0.05984844 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65931563 -1.20161425
|
|
45 0.00000000 0.00000000 0.00000000 -0.26608436 -1.37893435
|
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
47 -0.36727347 0.05824449 1.00256875 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26608448 -1.37893436
|
|
49 -0.02141664 -1.00256877 0.05824449 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75263036 -0.88008604
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.63766679 -5.76540787 14.46117575
|
|
2 0.00000000 0.00000000 -18.57670340 0.12122834 9.69723496
|
|
3 0.00000000 0.00000000 -30.67217569 0.25927642 -4.20519215
|
|
4 0.00000000 0.00000000 0.36016535 -0.03287021 0.64480506
|
|
5 0.06339928 -1.12904064 0.00000000 0.00000000 0.00000000
|
|
6 -1.12904062 -0.06339928 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.37752461 -0.17027324 3.00950186
|
|
8 -0.00788510 0.14042117 0.00000000 0.00000000 0.00000000
|
|
9 0.14042115 0.00788510 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.06470295 1.06224713 6.06010822
|
|
11 -0.02691163 0.47925348 0.00000000 0.00000000 0.00000000
|
|
12 0.47925350 0.02691163 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.87609095 0.00849017 -0.22381671
|
|
14 0.00000000 0.00000000 1.77254046 -0.43192682 0.83275106
|
|
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
|
|
16 0.07193320 -1.28101613 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77254035 -0.43192681 0.83275105
|
|
18 -1.28101616 -0.07193319 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.65686175 1.26044760 3.59697037
|
|
20 0.00000000 0.00000000 3.22992400 -0.15978315 0.99624813
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01794964 0.31965457 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.22992404 -0.15978316 0.99624813
|
|
24 0.31965458 0.01794964 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35405299 0.12343272 1.84096653
|
|
26 0.00000000 0.00000000 -2.63766679 -5.76540787 -14.46117575
|
|
27 0.00000000 0.00000000 18.57670340 0.12122834 -9.69723496
|
|
28 0.00000000 0.00000000 30.67217569 0.25927642 4.20519215
|
|
29 0.00000000 0.00000000 -0.36016535 -0.03287021 -0.64480506
|
|
30 -0.06339928 1.12904064 0.00000000 0.00000000 0.00000000
|
|
31 1.12904062 0.06339928 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.37752461 0.17027324 3.00950186
|
|
33 0.00788510 -0.14042117 0.00000000 0.00000000 0.00000000
|
|
34 -0.14042115 -0.00788510 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.06470295 -1.06224713 6.06010822
|
|
36 0.02691163 -0.47925348 0.00000000 0.00000000 0.00000000
|
|
37 -0.47925350 -0.02691163 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.87609095 -0.00849017 -0.22381671
|
|
39 0.00000000 0.00000000 -1.77254046 -0.43192682 -0.83275106
|
|
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
|
|
41 0.07193320 -1.28101613 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77254035 -0.43192681 -0.83275105
|
|
43 -1.28101616 -0.07193319 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.65686175 1.26044760 -3.59697037
|
|
45 0.00000000 0.00000000 -3.22992400 -0.15978315 -0.99624813
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
47 -0.01794964 0.31965457 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.22992404 -0.15978316 -0.99624813
|
|
49 0.31965458 0.01794964 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35405299 0.12343272 -1.84096653
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.40490310
|
|
2 -0.01173906
|
|
3 0.00141344
|
|
4 0.07441050
|
|
5 0.09021928
|
|
6 0.09021942
|
|
7 0.18176023
|
|
8 0.21535071
|
|
9 0.21535078
|
|
10 0.23496005
|
|
11 0.29693301
|
|
12 0.40789780
|
|
13 0.61142997
|
|
14 0.61142998
|
|
15 0.66298058
|
|
16 0.69589049
|
|
17 0.69589071
|
|
18 0.72735240
|
|
19 0.72735241
|
|
20 0.80618705
|
|
21 0.87708910
|
|
22 0.89202270
|
|
23 0.89202279
|
|
24 0.90324833
|
|
25 0.90324835
|
|
26 1.06792356
|
|
27 1.56355019
|
|
28 1.68771199
|
|
29 1.68771212
|
|
30 2.07877885
|
|
31 2.57487033
|
|
32 2.73896199
|
|
33 3.20504679
|
|
34 3.20504703
|
|
35 3.23037231
|
|
36 3.23037347
|
|
37 3.86630839
|
|
38 4.02641005
|
|
39 4.02641213
|
|
40 4.03604517
|
|
41 4.03604529
|
|
42 4.12142980
|
|
43 4.12142990
|
|
44 4.76252641
|
|
45 5.14396202
|
|
46 5.34561523
|
|
47 5.34561552
|
|
48 5.35332417
|
|
49 5.58814683
|
|
50 9.49355903
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0981020512 au
|
|
GIC Ensemble energy: -1.0654278380 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1319025442 au
|
|
Kinetic energy state 2: 0.2954200166 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.6359829347 au
|
|
Potential energy state 2: -1.0857739499 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3142311864 au
|
|
Hartree energy state 2: 0.3701973412 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5656111804 au
|
|
Exchange energy state 2: 0.0083272606 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0945236415 au
|
|
Correlation energy state 2: -0.0327452181 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0000000000 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0000000000 au
|
|
|
|
x ensemble derivative state 2: 0.0000000000 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: 0.0000000000 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1356983118 au
|
|
Individual energy state 2: 0.2697111646 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.4054094764 au
|
|
|
|
x energy contribution : 0.5739384410 au
|
|
c energy contribution : 0.0617784234 au
|
|
xc energy contribution : 0.6357168644 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 38.2431397782 eV
|
|
|
|
x energy contribution : 15.6176604702 eV
|
|
c energy contribution : 1.6810765270 eV
|
|
xc energy contribution : 17.2987369971 eV
|
|
|
|
x ensemble derivative : 0.0000000000 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : 0.0000000000 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 40.813 seconds
|
|
|