loos/FarDFT
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
65cea65f1c
FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RVWN5_0.2.out

942 lines
60 KiB
Plaintext
Raw Normal View History

data
2020-03-30 09:38:23 +02:00
******************************************
* 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 0.80000000
2 0.20000000
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 0.014349 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.807252 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.437 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: RVWN5 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 14.4731373391 | -0.6931945125 | -0.0963377105 | 0.128379 | 2.000018 |
| 2 | -1.0013371390 | -0.5042458100 | -0.0845432743 | 0.031429 | 2.000000 |
| 3 | -1.0039543721 | -0.5219264464 | -0.0865875147 | 0.005012 | 2.000000 |
| 4 | -1.0040441357 | -0.5160726935 | -0.0860301166 | 0.002052 | 2.000000 |
| 5 | -1.0040537790 | -0.5174306244 | -0.0861577016 | 0.000113 | 2.000000 |
| 6 | -1.0040539033 | -0.5174663629 | -0.0861612629 | 0.000016 | 2.000000 |
| 7 | -1.0040539246 | -0.5174635870 | -0.0861610738 | 0.000017 | 2.000000 |
| 8 | -1.0040539289 | -0.5174630674 | -0.0861610392 | 0.000000 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.2098551423 au
Kinetic energy: 1.0734448997 au
Potential energy: -3.2833000420 au
-------------------------------------------------
Two-electron energy: 0.4915154992 au
Coulomb energy: 1.0951396058 au
Exchange energy: -0.5174630674 au
Correlation energy: -0.0861610392 au
-------------------------------------------------
Electronic energy: -1.7183396432 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0040539289 au
-------------------------------------------------
KS HOMO energy: -13.443572 eV
KS LUMO energy: -1.238209 eV
KS HOMO-LUMO gap: 12.205363 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.86706008 -0.32207786 0.16583373 0.26371027 0.00000000
2 -0.28775007 -0.16977105 0.03176659 -0.51420550 0.00000000
3 -0.10186751 1.74699235 0.35843269 -3.69098745 0.00000000
4 -0.00089549 -2.43866499 -0.63555527 -5.29076200 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01934990
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000196
7 -0.01324386 0.01018951 0.00567183 -0.01085179 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02500172
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000253
10 -0.01868569 0.06541607 0.01530607 -0.25362084 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49461867
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00005003
13 -0.00166091 0.61808185 0.14876958 -1.48295611 0.00000000
14 -0.00026936 -0.00050758 -0.00851484 -0.00780427 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00272962
17 -0.00026936 -0.00050758 -0.00851484 -0.00780427 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000028
19 -0.00216663 0.00297202 -0.00844530 -0.01976824 0.00000000
20 -0.00318776 -0.02265713 -0.07161285 -0.09945807 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00693984
23 -0.00318776 -0.02265713 -0.07161285 -0.09945807 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000070
25 -0.00605278 -0.00363483 -0.05129756 -0.21842960 0.00000000
26 -0.86706019 0.32207975 0.16582468 -0.26371362 0.00000000
27 -0.28775096 0.16977097 0.03176967 0.51420361 0.00000000
28 -0.10186076 -1.74698481 0.35869228 3.69099268 0.00000000
29 -0.00089531 2.43865363 -0.63554623 5.29076535 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01934998
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000196
32 0.01324386 0.01018945 -0.00567221 -0.01085176 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02500006
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000253
35 0.01868573 0.06541590 -0.01531283 -0.25362031 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.49460814
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00005003
38 0.00165949 0.61808093 -0.14883564 -1.48295271 0.00000000
39 -0.00026936 0.00050745 -0.00851506 0.00780418 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00272961
42 -0.00026936 0.00050745 -0.00851506 0.00780418 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000028
44 -0.00216664 -0.00297216 -0.00844512 0.01976811 0.00000000
45 -0.00318796 0.02265590 -0.07161728 0.09945725 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00694179
48 -0.00318796 0.02265590 -0.07161728 0.09945725 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000070
50 -0.00605302 0.00363415 -0.05129844 0.21842751 0.00000000
6 7 8 9 10
1 0.00000000 0.50684673 0.00000000 0.00000000 -0.60776557
2 0.00000000 0.21810192 0.00000000 0.00000000 -0.98068940
3 0.00000000 -1.98666847 0.00000000 0.00000000 1.65678044
4 0.00000000 0.69813746 0.00000000 0.00000000 -0.23052391
5 0.00000196 0.00000000 0.01250541 0.00000021 0.00000000
6 0.01934990 0.00000000 0.00000021 -0.01250541 0.00000000
7 0.00000000 -0.00327575 0.00000000 0.00000000 -0.00609210
8 0.00000253 0.00000000 -0.33279674 -0.00000557 0.00000000
9 0.02500172 0.00000000 -0.00000557 0.33279674 0.00000000
10 0.00000000 0.17069018 0.00000000 0.00000000 0.06907406
11 0.00005003 0.00000000 -2.95040577 -0.00004940 0.00000000
12 0.49461867 0.00000000 -0.00004940 2.95040577 0.00000000
13 0.00000000 1.42146178 0.00000000 0.00000000 1.97951315
14 0.00000000 0.03065872 0.00000000 0.00000000 -0.04551892
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000028 0.00000000 0.00039298 0.00000001 0.00000000
17 0.00000000 0.03065872 0.00000000 0.00000000 -0.04551892
18 0.00272962 0.00000000 0.00000001 -0.00039298 0.00000000
19 0.00000000 0.03709303 0.00000000 0.00000000 -0.06035812
20 0.00000000 0.22446639 0.00000000 0.00000000 -0.53349857
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00000070 0.00000000 -0.34142363 -0.00000572 0.00000000
23 0.00000000 0.22446639 0.00000000 0.00000000 -0.53349857
24 -0.00693984 0.00000000 -0.00000572 0.34142363 0.00000000
25 0.00000000 0.56185066 0.00000000 0.00000000 -0.22673675
26 0.00000000 0.50684575 0.00000000 0.00000000 -0.60776401
27 0.00000000 0.21808725 0.00000000 0.00000000 -0.98068976
28 0.00000000 -1.98684073 0.00000000 0.00000000 1.65645538
29 0.00000000 0.69814569 0.00000000 0.00000000 -0.23053508
30 0.00000196 0.00000000 -0.01250544 -0.00000021 0.00000000
31 0.01934998 0.00000000 -0.00000021 0.01250544 0.00000000
32 0.00000000 0.00327581 0.00000000 0.00000000 0.00609223
33 0.00000253 0.00000000 0.33279756 0.00000557 0.00000000
34 0.02500006 0.00000000 0.00000557 -0.33279756 0.00000000
35 0.00000000 -0.17068393 0.00000000 0.00000000 -0.06906949
36 0.00005003 0.00000000 2.95040680 0.00004940 0.00000000
37 0.49460814 0.00000000 0.00004940 -2.95040680 0.00000000
38 0.00000000 -1.42142193 0.00000000 0.00000000 -1.97944110
39 0.00000000 0.03065888 0.00000000 0.00000000 -0.04551871
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00000028 0.00000000 0.00039298 0.00000001 0.00000000
42 0.00000000 0.03065888 0.00000000 0.00000000 -0.04551871
43 -0.00272961 0.00000000 0.00000001 -0.00039298 0.00000000
44 0.00000000 0.03709286 0.00000000 0.00000000 -0.06035817
45 0.00000000 0.22446881 0.00000000 0.00000000 -0.53349248
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000070 0.00000000 -0.34142343 -0.00000572 0.00000000
48 0.00000000 0.22446881 0.00000000 0.00000000 -0.53349248
49 0.00694179 0.00000000 -0.00000572 0.34142343 0.00000000
50 0.00000000 0.56184935 0.00000000 0.00000000 -0.22673386
11 12 13 14 15
1 0.46415548 0.86512761 0.00000000 0.00000000 0.06512192
2 3.14447345 2.63352177 -0.00000000 0.00000000 -0.66320825
3 65.79235596 -80.73987369 -0.00000000 0.00000000 -2.10486098
4 3.61419340 0.72425991 0.00000000 0.00000000 0.37433539
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00616362 -0.04154484 0.00000000 0.00000000 -0.06834908
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 1.38402508 -0.65727449 0.00000000 0.00000000 0.36191623
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 15.69274350 -16.71795030 -0.00000000 0.00000000 1.77958158
14 -0.01468716 0.08276251 -0.02804504 -0.00000000 0.06532140
15 0.00000000 0.00000000 -0.00000000 0.03238359 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.01468716 0.08276251 0.02804504 0.00000000 0.06532140
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.05005809 0.02977611 0.00000000 0.00000000 0.07961586
20 -0.54147744 2.01878749 0.46904930 0.00000001 0.35802354
21 0.00000000 0.00000000 0.00000001 -0.54161147 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.54147744 2.01878749 -0.46904930 -0.00000001 0.35802354
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.29921866 1.58114598 0.00000000 0.00000000 1.89817400
26 -0.46415533 -0.86512770 0.00000000 0.00000000 0.06512108
27 -3.14447295 -2.63352391 0.00000000 0.00000000 -0.66320415
28 -65.79235404 80.73987273 0.00000000 0.00000000 -2.10483247
29 -3.61419520 -0.72425921 0.00000000 0.00000000 0.37433884
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00616365 -0.04154478 0.00000000 0.00000000 0.06834903
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.38402500 -0.65727474 -0.00000000 0.00000000 -0.36191721
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 15.69274921 -16.71795322 -0.00000000 0.00000000 -1.77958928
39 0.01468715 -0.08276229 -0.02804502 -0.00000000 0.06532133
40 0.00000000 0.00000000 -0.00000000 0.03238357 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.01468715 -0.08276229 0.02804502 0.00000000 0.06532133
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.05005807 -0.02977589 0.00000000 0.00000000 0.07961585
45 0.54147762 -2.01878654 0.46904946 0.00000001 0.35802310
46 0.00000000 0.00000000 0.00000001 -0.54161166 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.54147762 -2.01878654 -0.46904947 -0.00000001 0.35802310
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 -0.29921868 -1.58114513 0.00000000 0.00000000 1.89817546
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.29010538
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.84430202
3 0.00000000 0.00000000 0.00000000 0.00000000 2.64606875
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22571274
5 -0.00000037 0.02716896 0.06288514 -0.00001029 0.00000000
6 0.02716896 0.00000037 0.00001029 0.06288514 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00081978
8 0.00000863 -0.63423611 -0.92958561 0.00015218 0.00000000
9 -0.63423611 -0.00000863 -0.00015218 -0.92958561 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14363440
11 -0.00000562 0.41294604 -2.80613074 0.00045939 0.00000000
12 0.41294604 0.00000562 -0.00045939 -2.80613074 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.59470927
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13122922
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00000011 0.00772619 -0.01503692 0.00000246 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13122922
18 0.00772619 0.00000011 -0.00000246 -0.01503692 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.14180234
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.37034412
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000231 -0.16983377 -1.38248177 0.00022633 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.37034412
24 -0.16983376 -0.00000231 -0.00022633 -1.38248177 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.21603079
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.29010638
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.84428329
28 0.00000000 0.00000000 0.00000000 0.00000000 2.64624016
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22570719
30 -0.00000037 0.02716914 -0.06288501 0.00001029 0.00000000
31 0.02716914 0.00000037 -0.00001029 -0.06288501 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00081990
33 0.00000863 -0.63423902 0.92958325 -0.00015218 0.00000000
34 -0.63423902 -0.00000863 0.00015218 0.92958325 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14364308
36 -0.00000562 0.41294118 2.80613232 -0.00045939 0.00000000
37 0.41294118 0.00000562 0.00045939 2.80613232 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.59475001
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13122913
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000011 -0.00772615 -0.01503692 0.00000246 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13122913
43 -0.00772615 -0.00000011 -0.00000246 -0.01503692 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.14180182
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.37034485
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00000231 0.16983733 -1.38248292 0.00022633 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.37034485
49 0.16983733 0.00000231 -0.00022633 -1.38248292 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.21602533
21 22 23 24 25
1 -0.23442222 0.00000000 0.00000000 0.00000000 0.00000000
2 10.10455271 0.00000000 -0.00000000 0.00000000 0.00000000
3 36.30043733 0.00000000 -0.00000002 0.00000000 0.00000000
4 2.03512835 0.00000000 -0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.04256660 -0.00000265
6 0.00000000 0.00000000 0.00000000 -0.00000265 0.04256660
7 0.05317757 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.60192232 0.00003748
9 0.00000000 0.00000000 0.00000000 0.00003748 -0.60192232
10 3.98047793 0.00000000 -0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.17801874 -0.00001108
12 0.00000000 0.00000000 0.00000000 -0.00001108 0.17801874
13 9.19427645 0.00000000 -0.00000001 0.00000000 0.00000000
14 -0.00256198 -0.00000000 -0.04180449 0.00000000 0.00000000
15 0.00000000 0.04827162 -0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03178206 0.00000198
17 -0.00256198 0.00000000 0.04180449 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000198 -0.03178206
19 0.19453009 0.00000000 0.00000000 0.00000000 0.00000000
20 -0.26180391 0.00000003 1.34588269 0.00000000 0.00000000
21 0.00000000 -1.55409144 0.00000003 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -1.16306699 -0.00007242
23 -0.26180391 -0.00000003 -1.34588269 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00007242 1.16306699
25 2.41982859 0.00000000 -0.00000000 0.00000000 0.00000000
26 0.23442156 0.00000000 -0.00000000 0.00000000 0.00000000
27 -10.10455536 0.00000000 0.00000000 0.00000000 0.00000000
28 -36.30043043 0.00000000 0.00000002 0.00000000 0.00000000
29 -2.03512897 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.04256671 -0.00000265
31 0.00000000 0.00000000 0.00000000 -0.00000265 0.04256671
32 0.05317762 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.60192348 0.00003748
34 0.00000000 0.00000000 0.00000000 0.00003748 -0.60192348
35 3.98047775 0.00000000 -0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.17801575 -0.00001108
37 0.00000000 0.00000000 0.00000000 -0.00001108 0.17801575
38 9.19427196 0.00000000 -0.00000001 0.00000000 0.00000000
39 0.00256170 0.00000000 0.04180447 0.00000000 0.00000000
40 0.00000000 -0.04827160 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.03178204 -0.00000198
42 0.00256170 -0.00000000 -0.04180447 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.00000198 0.03178204
44 -0.19453039 0.00000000 0.00000000 0.00000000 0.00000000
45 0.26180029 -0.00000003 -1.34588262 0.00000000 0.00000000
46 0.00000000 1.55409136 -0.00000003 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 1.16306520 0.00007242
48 0.26180029 0.00000003 1.34588262 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00007242 -1.16306520
50 -2.41982855 0.00000000 0.00000000 0.00000000 0.00000000
26 27 28 29 30
1 -0.23189329 -0.42990297 0.00000000 0.00000000 1.29737698
2 5.67381432 2.18047189 0.00000000 0.00000000 28.98463617
3 73.20337198 1.21030764 0.00000000 0.00000000 37.34873030
4 -0.22549616 -0.18483738 0.00000000 0.00000000 1.05781662
5 0.00000000 0.00000000 -0.00000774 -0.07157288 0.00000000
6 0.00000000 0.00000000 -0.07157288 0.00000774 0.00000000
7 0.07291119 0.08001270 0.00000000 0.00000000 0.09144868
8 0.00000000 0.00000000 0.00040157 3.71210186 0.00000000
9 0.00000000 0.00000000 3.71210186 -0.00040157 0.00000000
10 3.50141508 -2.20275218 0.00000000 0.00000000 13.40873574
11 0.00000000 0.00000000 0.00021329 1.97170969 0.00000000
12 0.00000000 0.00000000 1.97170969 -0.00021329 0.00000000
13 14.94827367 -1.47890315 0.00000000 0.00000000 8.63866490
14 -0.19353478 -0.05222608 0.00000000 0.00000000 -0.05364771
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000924 0.08543497 0.00000000
17 -0.19353478 -0.05222608 0.00000000 0.00000000 -0.05364771
18 0.00000000 0.00000000 0.08543497 -0.00000924 0.00000000
19 0.00992687 -0.12538385 0.00000000 0.00000000 0.38309892
20 -3.91453843 -0.17362288 0.00000000 0.00000000 -1.88471155
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00019968 1.84588189 0.00000000
23 -3.91453843 -0.17362288 0.00000000 0.00000000 -1.88471155
24 0.00000000 0.00000000 1.84588189 -0.00019968 0.00000000
25 -1.04108529 -2.44450812 0.00000000 0.00000000 1.99128950
26 0.23189241 -0.42990389 0.00000000 0.00000000 -1.29737652
27 -5.67381310 2.18046464 0.00000000 0.00000000 -28.98463696
28 -73.20337327 1.21030810 0.00000000 0.00000000 -37.34873058
29 0.22549604 -0.18483795 0.00000000 0.00000000 -1.05781664
30 0.00000000 0.00000000 0.00000774 0.07157289 0.00000000
31 0.00000000 0.00000000 0.07157289 -0.00000774 0.00000000
32 0.07291115 -0.08001279 0.00000000 0.00000000 0.09144865
33 0.00000000 0.00000000 -0.00040157 -3.71210172 0.00000000
34 0.00000000 0.00000000 -3.71210172 0.00040157 0.00000000
35 3.50141533 2.20275533 0.00000000 0.00000000 13.40873508
36 0.00000000 0.00000000 -0.00021329 -1.97170979 0.00000000
37 0.00000000 0.00000000 -1.97170979 0.00021329 0.00000000
38 14.94827461 1.47890352 0.00000000 0.00000000 8.63866493
39 0.19353471 -0.05222612 0.00000000 0.00000000 0.05364775
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000924 0.08543491 0.00000000
42 0.19353471 -0.05222612 0.00000000 0.00000000 0.05364775
43 0.00000000 0.00000000 0.08543491 -0.00000924 0.00000000
44 -0.00992702 -0.12538383 0.00000000 0.00000000 -0.38309876
45 3.91453900 -0.17362307 0.00000000 0.00000000 1.88471176
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00019968 1.84588189 0.00000000
48 3.91453900 -0.17362307 0.00000000 0.00000000 1.88471176
49 0.00000000 0.00000000 1.84588189 -0.00019968 0.00000000
50 1.04108540 -2.44450884 0.00000000 0.00000000 -1.99128897
31 32 33 34 35
1 -6.64421735 5.53266257 0.00000000 0.00000000 0.00000000
2 2.20368570 -20.73672908 0.00000000 0.00000000 -0.00000000
3 2.49682629 -47.18148963 0.00000000 0.00000000 0.00000000
4 -0.20562815 0.44244098 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00001114 -0.63305600 0.00000000
6 0.00000000 0.00000000 0.63305600 0.00001114 0.00000000
7 0.01546191 -0.56346777 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -0.00000820 0.46599497 0.00000000
9 0.00000000 0.00000000 -0.46599497 -0.00000820 0.00000000
10 0.41466467 -9.00431945 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000287 -0.16311796 0.00000000
12 0.00000000 0.00000000 0.16311796 0.00000287 0.00000000
13 0.73936235 -9.22995860 0.00000000 0.00000000 0.00000000
14 -0.55326355 0.67773146 0.00000000 0.00000000 -0.59149298
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 0.00000583 -0.33166146 0.00000000
17 -0.55326355 0.67773146 0.00000000 0.00000000 0.59149298
18 0.00000000 0.00000000 0.33166146 0.00000583 0.00000000
19 -0.89980412 -0.24809266 0.00000000 0.00000000 0.00000000
20 -1.57309299 4.15088813 0.00000000 0.00000000 0.21483922
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00000284 0.16142122 0.00000000
23 -1.57309299 4.15088813 0.00000000 0.00000000 -0.21483922
24 0.00000000 0.00000000 -0.16142122 -0.00000284 0.00000000
25 -0.80870570 1.38731717 0.00000000 0.00000000 0.00000000
26 -6.64421458 -5.53266600 0.00000000 0.00000000 0.00000000
27 2.20367041 20.73673000 0.00000000 0.00000000 -0.00000000
28 2.49681542 47.18149097 0.00000000 0.00000000 -0.00000000
29 -0.20562818 -0.44244102 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00001114 -0.63305607 0.00000000
31 0.00000000 0.00000000 0.63305607 0.00001114 0.00000000
32 -0.01546163 -0.56346784 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.00000820 0.46599478 0.00000000
34 0.00000000 0.00000000 -0.46599478 -0.00000820 0.00000000
35 -0.41465834 -9.00431974 0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000287 -0.16311822 0.00000000
37 0.00000000 0.00000000 0.16311822 0.00000287 0.00000000
38 -0.73936021 -9.22995918 0.00000000 0.00000000 0.00000000
39 -0.55326316 -0.67773170 0.00000000 0.00000000 -0.59149313
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 -0.00000583 0.33166149 0.00000000
42 -0.55326316 -0.67773170 0.00000000 0.00000000 0.59149313
43 0.00000000 0.00000000 -0.33166149 -0.00000583 0.00000000
44 -0.89980432 0.24809219 0.00000000 0.00000000 0.00000000
45 -1.57309126 -4.15088903 0.00000000 0.00000000 0.21483935
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000284 -0.16142111 0.00000000
48 -1.57309126 -4.15088903 0.00000000 0.00000000 -0.21483935
49 0.00000000 0.00000000 0.16142111 0.00000284 0.00000000
50 -0.80870560 -1.38731748 0.00000000 0.00000000 0.00000000
36 37 38 39 40
1 0.00000000 0.03913626 0.00000000 0.00000000 0.00000000
2 0.00000000 1.83875544 0.00000000 0.00000000 0.00000000
3 0.00000000 0.60633632 0.00000000 0.00000000 0.00000000
4 0.00000000 -0.08333633 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00002096
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69226394
7 0.00000000 1.00295346 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001435
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47400846
10 0.00000000 -2.15983970 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000342
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11309451
13 0.00000000 -0.72499108 0.00000000 0.00000000 0.00000000
14 0.00000000 -0.05196956 0.82010202 -0.00000000 0.00000000
15 -0.68299726 0.00000000 -0.00000000 -0.94697225 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001859
17 -0.00000000 -0.05196956 -0.82010202 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61405637
19 0.00000000 -0.52520671 0.00000000 0.00000000 0.00000000
20 -0.00000000 -0.12119230 -0.46030149 0.00000000 0.00000000
21 0.24807498 0.00000000 0.00000000 0.53151046 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00001122
23 0.00000000 -0.12119230 0.46030149 -0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.37041985
25 0.00000000 -1.55439776 0.00000000 0.00000000 0.00000000
26 0.00000000 0.03913558 0.00000000 0.00000000 0.00000000
27 0.00000000 1.83875201 -0.00000000 0.00000000 0.00000000
28 0.00000000 0.60633594 -0.00000000 0.00000000 0.00000000
29 0.00000000 -0.08333651 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00002096
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69226509
32 0.00000000 -1.00295349 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001435
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47401564
35 0.00000000 2.15984141 0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000342
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11309297
38 0.00000000 0.72499133 0.00000000 0.00000000 0.00000000
39 0.00000000 -0.05196960 -0.82010191 0.00000000 0.00000000
40 -0.68299744 0.00000000 0.00000000 0.94697212 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00001859
42 -0.00000000 -0.05196960 0.82010191 -0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61405871
44 0.00000000 -0.52520713 0.00000000 0.00000000 0.00000000
45 -0.00000000 -0.12119240 0.46030146 -0.00000000 0.00000000
46 0.24807513 0.00000000 -0.00000000 -0.53151043 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001122
48 0.00000000 -0.12119240 -0.46030146 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.37041764
50 0.00000000 -1.55439813 0.00000000 0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.99322463 -4.83077884
2 0.00000000 0.00000000 0.00000000 -20.02769292 3.95885800
3 0.00000000 0.00000000 0.00000000 -10.57108077 1.98722009
4 0.00000000 0.00000000 0.00000000 -0.74057311 -0.16235113
5 0.69226394 -0.00002906 -0.59578263 0.00000000 0.00000000
6 0.00002096 -0.59578263 0.00002906 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.26281336 -0.10037385
8 -0.47400846 0.00015906 3.26055355 0.00000000 0.00000000
9 -0.00001435 3.26055355 -0.00015906 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.97765020 0.68217575
11 0.11309451 0.00003617 0.74136514 0.00000000 0.00000000
12 0.00000342 0.74136514 -0.00003617 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.86431409 0.37862003
14 0.00000000 0.00000000 0.00000000 0.01080643 -1.77634767
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.61405637 0.00004973 1.01949429 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01080643 -1.77634766
18 -0.00001859 1.01949429 -0.00004973 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.64879550 -1.23445148
20 0.00000000 0.00000000 0.00000000 0.26494779 -1.38977309
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.37041985 0.00004951 1.01482189 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26494779 -1.38977309
24 0.00001122 1.01482189 -0.00004951 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.76011703 -0.88852270
26 0.00000000 0.00000000 0.00000000 3.99322326 -4.83077968
27 0.00000000 0.00000000 0.00000000 20.02769333 3.95886258
28 0.00000000 0.00000000 0.00000000 10.57108089 1.98723312
29 0.00000000 0.00000000 0.00000000 0.74057310 -0.16235127
30 0.69226509 0.00002906 0.59578112 0.00000000 0.00000000
31 0.00002096 0.59578112 -0.00002906 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.26281318 0.10037379
33 -0.47401564 -0.00015906 -3.26055251 0.00000000 0.00000000
34 -0.00001435 -3.26055251 0.00015906 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.97765003 -0.68217765
36 0.11309297 -0.00003617 -0.74136539 0.00000000 0.00000000
37 0.00000342 -0.74136539 0.00003617 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.86431405 -0.37862258
39 0.00000000 0.00000000 0.00000000 -0.01080653 -1.77634805
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.61405871 0.00004973 1.01949298 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01080653 -1.77634805
43 0.00001859 1.01949298 -0.00004973 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.64879562 -1.23445162
45 0.00000000 0.00000000 0.00000000 -0.26494787 -1.38977412
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.37041764 0.00004951 1.01482267 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26494787 -1.38977412
49 -0.00001122 1.01482267 -0.00004951 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.76011683 -0.88852315
46 47 48 49 50
1 0.00000000 0.00000000 2.62277929 -5.85348645 14.48208294
2 0.00000000 0.00000000 -18.82757192 0.18406464 9.68637962
3 0.00000000 0.00000000 -31.03422918 0.29307605 -4.30458078
4 0.00000000 0.00000000 0.36019462 -0.03559807 0.64916214
5 0.00008737 1.12519440 0.00000000 0.00000000 0.00000000
6 -1.12519440 0.00008737 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.39507497 -0.18099326 3.00725626
8 -0.00000945 -0.12166039 0.00000000 0.00000000 0.00000000
9 0.12166039 -0.00000945 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.18228826 1.08922152 6.06332500
11 -0.00003724 -0.47962941 0.00000000 0.00000000 0.00000000
12 0.47962941 -0.00003724 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.95054355 0.01822851 -0.24023024
14 0.00000000 0.00000000 1.77514634 -0.46557069 0.83987738
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00010040 1.29295082 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77514634 -0.46557069 0.83987738
18 -1.29295082 0.00010040 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.63652791 1.24220618 3.60568365
20 0.00000000 0.00000000 3.25918733 -0.18456582 1.00885460
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00002458 -0.31649103 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.25918733 -0.18456582 1.00885460
24 0.31649103 -0.00002458 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35453991 0.11525291 1.85188692
26 0.00000000 0.00000000 -2.62277933 -5.85348610 -14.48208324
27 0.00000000 0.00000000 18.82757120 0.18405986 -9.68637961
28 0.00000000 0.00000000 31.03422891 0.29307077 4.30458083
29 0.00000000 0.00000000 -0.36019458 -0.03559811 -0.64916214
30 -0.00008737 -1.12519445 0.00000000 0.00000000 0.00000000
31 1.12519445 -0.00008737 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.39507493 0.18099310 3.00725627
33 0.00000945 0.12166039 0.00000000 0.00000000 0.00000000
34 -0.12166039 0.00000945 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.18228835 -1.08921946 6.06332498
36 0.00003724 0.47962942 0.00000000 0.00000000 0.00000000
37 -0.47962942 0.00003724 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.95054353 -0.01822741 -0.24023022
39 0.00000000 0.00000000 -1.77514608 -0.46557041 -0.83987739
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00010040 1.29295074 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77514608 -0.46557041 -0.83987739
43 -1.29295074 0.00010040 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.63652752 1.24220614 -3.60568358
45 0.00000000 0.00000000 -3.25918715 -0.18456533 -1.00885461
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.00002458 -0.31649101 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.25918715 -0.18456533 -1.00885461
49 0.31649101 -0.00002458 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35453972 0.11525293 -1.85188696
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.49404217
2 -0.04550334
3 -0.01881170
4 0.04473725
5 0.05833238
6 0.05833238
7 0.15047719
8 0.18638147
9 0.18638147
10 0.21039496
11 0.26027306
12 0.37402357
13 0.57513454
14 0.57513457
15 0.61929050
16 0.63700110
17 0.63700110
18 0.68901125
19 0.68901125
20 0.76621762
21 0.82965020
22 0.85678018
23 0.85678021
24 0.86638616
25 0.86638616
26 1.02601445
27 1.50390384
28 1.63191341
29 1.63191341
30 2.02596020
31 2.51004490
32 2.67262785
33 3.10895188
34 3.10895188
35 3.14934795
36 3.14934917
37 3.78089235
38 3.95006309
39 3.95006524
40 3.95775463
41 3.95775463
42 4.04929984
43 4.04929984
44 4.68674935
45 5.07093643
46 5.25671484
47 5.25671484
48 5.27383710
49 5.49820822
50 9.40476422
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0040539289 au
GIC Ensemble energy: -0.9083229766 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2259445928 au
Kinetic energy state 2: 0.4634461269 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7559992640 au
Potential energy state 2: -1.3925031539 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3724578071 au
Hartree energy state 2: 0.4645215618 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6206480551 au
Exchange energy state 2: -0.1047231163 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0955777834 au
Correlation energy state 2: -0.0484940624 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0308480037 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0308480037 au
x ensemble derivative state 2: -0.1233920149 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: -0.1233920149 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1286889846 au
Individual energy state 2: -0.0268589445 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.1018300401 au
x energy contribution : 0.5159249388 au
c energy contribution : 0.0470837210 au
xc energy contribution : 0.5630086598 au
x ensemble derivative : -0.1542400186 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : -0.1542400186 au
-------------------------------------------------
Excitation energy 1 -> 2: 29.9823225509 eV
x energy contribution : 14.0390326666 eV
c energy contribution : 1.2812133069 eV
xc energy contribution : 15.3202459735 eV
x ensemble derivative : -4.1970846854 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : -4.1970846854 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 47.642 seconds
Reference in New Issue Copy Permalink