940 lines
60 KiB
Plaintext
940 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.77500000
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2 0.22500000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.015703 seconds
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1
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2
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3
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4
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7
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10
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13
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19
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25
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26
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27
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28
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29
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32
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35
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38
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44
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Computed ERIs in 0.871259 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.422 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 15.5328637638 | -0.7163517804 | -0.1019090389 | 0.079979 | 2.000015 |
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| 2 | -0.9439687010 | -0.4370709119 | -0.0807452687 | 0.042738 | 2.000000 |
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| 3 | -0.9501417760 | -0.4590160908 | -0.0831576174 | 0.016426 | 2.000000 |
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| 4 | -0.9513219922 | -0.4717850141 | -0.0846812874 | 0.000579 | 2.000000 |
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| 5 | -0.9513248036 | -0.4721478887 | -0.0847355029 | 0.000043 | 2.000000 |
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| 6 | -0.9513248127 | -0.4721803024 | -0.0847395262 | 0.000005 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.1664575350 au
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Kinetic energy: 1.0453980406 au
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Potential energy: -3.2118555756 au
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-------------------------------------------------
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Two-electron energy: 0.5008470080 au
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Coulomb energy: 1.0577668366 au
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Exchange energy: -0.4721803024 au
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Correlation energy: -0.0847395262 au
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-------------------------------------------------
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Electronic energy: -1.6656105270 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9513248127 au
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-------------------------------------------------
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KS HOMO energy: -13.312819 eV
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KS LUMO energy: -1.198425 eV
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KS HOMO-LUMO gap: 12.114394 eV
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-------------------------------------------------
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-----------------------------------------
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Kohn-Sham orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 -0.86218579 0.31348303 -0.16520385 -0.26224471 0.00000000
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2 -0.28698530 0.16607177 -0.03333725 0.53452389 0.00000000
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3 -0.10335624 -1.57056383 -0.36238661 3.89072252 0.00000000
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4 -0.00108456 2.50695837 0.63797741 5.27496526 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01932584
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110652
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7 -0.01327495 -0.00984149 -0.00569366 0.01086125 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02315197
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00132558
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10 -0.01883576 -0.06176473 -0.01449843 0.26096491 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49482749
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02833171
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13 -0.00185715 -0.57374979 -0.13930760 1.53772006 0.00000000
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14 -0.00029064 0.00048006 0.00847716 0.00776374 0.00000000
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15 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00273805
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17 -0.00029063 0.00048006 0.00847717 0.00776374 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015677
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19 -0.00213326 -0.00282347 0.00840341 0.02009818 0.00000000
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20 -0.00336652 0.02067697 0.07078425 0.09835143 0.00000000
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21 -0.00000000 0.00000002 0.00000000 -0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00636216
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23 -0.00336646 0.02067673 0.07078418 0.09835160 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00036427
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25 -0.00601074 0.00280531 0.05249650 0.22210448 0.00000000
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26 -0.86218579 -0.31348303 -0.16520385 0.26224471 0.00000000
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27 -0.28698530 -0.16607177 -0.03333725 -0.53452389 0.00000000
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28 -0.10335624 1.57056383 -0.36238661 -3.89072252 0.00000000
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29 -0.00108456 -2.50695837 0.63797741 -5.27496526 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01932584
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110652
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32 0.01327495 -0.00984149 0.00569366 0.01086125 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02315197
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00132558
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35 0.01883576 -0.06176473 0.01449843 0.26096491 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.49482749
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02833171
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38 0.00185715 -0.57374979 0.13930760 1.53772006 0.00000000
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39 -0.00029064 -0.00048006 0.00847716 -0.00776374 0.00000000
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40 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00273805
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42 -0.00029063 -0.00048006 0.00847717 -0.00776374 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00015677
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44 -0.00213326 0.00282347 0.00840341 -0.02009818 0.00000000
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45 -0.00336652 -0.02067697 0.07078425 -0.09835143 0.00000000
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46 -0.00000000 -0.00000002 0.00000000 0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00636216
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48 -0.00336646 -0.02067673 0.07078418 -0.09835160 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036427
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50 -0.00601074 -0.00280531 0.05249650 -0.22210448 0.00000000
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6 7 8 9 10
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1 0.00000000 0.50920028 0.00000000 0.00000000 0.60552817
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2 0.00000000 0.22224416 0.00000000 0.00000000 0.98166044
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3 0.00000000 -1.99617604 0.00000000 0.00000000 -1.65420586
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4 0.00000000 0.69699412 0.00000000 0.00000000 0.22928788
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5 0.00110652 0.00000000 0.01256975 -0.00072242 0.00000000
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6 -0.01932585 0.00000000 0.00072242 0.01256977 0.00000000
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7 0.00000000 -0.00337361 0.00000000 0.00000000 0.00612419
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8 0.00132558 0.00000000 -0.33298672 0.01913773 0.00000000
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9 -0.02315197 0.00000000 -0.01913772 -0.33298692 0.00000000
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10 0.00000000 0.17114078 0.00000000 0.00000000 -0.06969713
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11 0.02833171 0.00000000 -2.94870858 0.16947094 0.00000000
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12 -0.49482749 0.00000000 -0.16947092 -2.94870899 0.00000000
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13 0.00000000 1.41719246 0.00000000 0.00000000 -1.98650601
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14 0.00000000 0.03086392 0.00000000 0.00000000 0.04557891
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00015677 0.00000000 0.00032129 -0.00001847 0.00000000
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17 0.00000000 0.03086390 0.00000000 0.00000000 0.04557888
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18 -0.00273805 0.00000000 0.00001847 0.00032129 0.00000000
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19 0.00000000 0.03739998 0.00000000 0.00000000 0.06031711
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20 0.00000000 0.22716325 0.00000000 0.00000000 0.53478832
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21 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000002
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22 -0.00036427 0.00000000 -0.34231963 0.01967412 0.00000000
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23 0.00000000 0.22716336 0.00000000 0.00000000 0.53478855
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24 0.00636218 0.00000000 -0.01967411 -0.34231985 0.00000000
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25 0.00000000 0.56601311 0.00000000 0.00000000 0.22598993
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26 0.00000000 0.50920028 0.00000000 0.00000000 0.60552817
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27 0.00000000 0.22224416 0.00000000 0.00000000 0.98166044
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28 0.00000000 -1.99617604 0.00000000 0.00000000 -1.65420586
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29 0.00000000 0.69699412 0.00000000 0.00000000 0.22928788
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30 0.00110652 0.00000000 -0.01256975 0.00072242 0.00000000
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31 -0.01932585 0.00000000 -0.00072242 -0.01256977 0.00000000
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32 0.00000000 0.00337361 0.00000000 0.00000000 -0.00612419
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33 0.00132558 0.00000000 0.33298672 -0.01913773 0.00000000
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34 -0.02315197 0.00000000 0.01913772 0.33298692 0.00000000
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35 0.00000000 -0.17114078 0.00000000 0.00000000 0.06969713
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36 0.02833171 0.00000000 2.94870858 -0.16947094 0.00000000
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37 -0.49482749 0.00000000 0.16947092 2.94870899 0.00000000
|
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38 0.00000000 -1.41719246 0.00000000 0.00000000 1.98650601
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39 0.00000000 0.03086392 0.00000000 0.00000000 0.04557891
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00015677 0.00000000 0.00032129 -0.00001847 0.00000000
|
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42 0.00000000 0.03086390 0.00000000 0.00000000 0.04557888
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43 0.00273805 0.00000000 0.00001847 0.00032129 0.00000000
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44 0.00000000 0.03739998 0.00000000 0.00000000 0.06031711
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45 0.00000000 0.22716325 0.00000000 0.00000000 0.53478832
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46 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000002
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47 0.00036427 0.00000000 -0.34231963 0.01967412 0.00000000
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48 0.00000000 0.22716336 0.00000000 0.00000000 0.53478855
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49 -0.00636218 0.00000000 -0.01967411 -0.34231985 0.00000000
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50 0.00000000 0.56601311 0.00000000 0.00000000 0.22598993
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11 12 13 14 15
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1 -0.45723430 -0.86803007 -0.00000045 -0.00000009 0.06713938
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2 -3.13723652 -2.67701184 -0.00000037 -0.00000007 -0.66594236
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3 -66.38075019 80.27429268 0.00000252 0.00000050 -2.10673252
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4 -3.58850307 -0.74993988 -0.00000031 -0.00000006 0.37379072
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 -0.00660336 0.04135894 0.00000002 0.00000000 -0.06829627
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 -1.39242958 0.64126307 -0.00000005 -0.00000001 0.36345307
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -15.81317070 16.60481365 0.00000050 0.00000010 1.77664244
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14 0.01527391 -0.08277379 0.02815694 0.00234045 0.06567853
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15 -0.00000000 -0.00000000 -0.00270254 0.03251293 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01527392 -0.08277377 -0.02815715 -0.00234049 0.06567852
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.05004859 -0.03051849 -0.00000012 -0.00000002 0.07988468
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20 0.55478422 -2.01866663 -0.46751392 -0.03886085 0.36032179
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21 -0.00000001 0.00000002 0.04487243 -0.53983750 -0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.55478434 -2.01866693 0.46751208 0.03886048 0.36032209
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.29067847 -1.58923467 -0.00000083 -0.00000017 1.90024076
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26 0.45723430 0.86803007 -0.00000045 -0.00000009 0.06713938
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27 3.13723652 2.67701184 -0.00000037 -0.00000007 -0.66594236
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28 66.38075019 -80.27429268 0.00000252 0.00000050 -2.10673252
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29 3.58850307 0.74993988 -0.00000031 -0.00000006 0.37379072
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.00660336 0.04135894 -0.00000002 -0.00000000 0.06829627
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -1.39242958 0.64126307 0.00000005 0.00000001 -0.36345307
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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|
5 -0.03843726 -0.59430307 -0.03341374 0.00000000 0.00000000
|
|
6 0.69147655 -0.03341374 0.59430308 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26209497 -0.10124521
|
|
8 0.02630143 3.25323928 0.18290820 0.00000000 0.00000000
|
|
9 -0.47315607 0.18290820 -3.25323930 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97459052 0.68562680
|
|
11 -0.00627364 0.73924959 0.04156313 0.00000000 0.00000000
|
|
12 0.11286117 0.04156313 -0.73924959 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86311044 0.37848567
|
|
14 0.00000000 0.00000000 0.00000000 0.01068178 -1.77706330
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
16 0.03407217 1.01842033 0.05725906 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01068186 -1.77706331
|
|
18 -0.61294967 0.05725906 -1.01842032 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64949167 -1.23018660
|
|
20 0.00000000 0.00000000 0.00000000 0.26475306 -1.38898210
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 -0.02054128 1.01223124 0.05691109 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26475300 -1.38898210
|
|
24 0.36953241 0.05691109 -1.01223124 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75946960 -0.88685751
|
|
26 0.00000000 0.00000000 0.00000000 3.99626503 -4.83999443
|
|
27 0.00000000 0.00000000 0.00000000 20.02021075 3.95651628
|
|
28 0.00000000 0.00000000 0.00000000 10.56677644 1.98584077
|
|
29 0.00000000 0.00000000 0.00000000 0.74018234 -0.16226104
|
|
30 -0.03843726 0.59430307 0.03341374 0.00000000 0.00000000
|
|
31 0.69147655 0.03341374 -0.59430308 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26209497 0.10124521
|
|
33 0.02630143 -3.25323928 -0.18290820 0.00000000 0.00000000
|
|
34 -0.47315607 -0.18290820 3.25323930 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97459052 -0.68562680
|
|
36 -0.00627364 -0.73924959 -0.04156313 0.00000000 0.00000000
|
|
37 0.11286117 -0.04156313 0.73924959 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86311044 -0.37848567
|
|
39 0.00000000 0.00000000 0.00000000 -0.01068178 -1.77706330
|
|
40 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
41 -0.03407217 1.01842033 0.05725906 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01068186 -1.77706331
|
|
43 0.61294967 0.05725906 -1.01842032 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64949167 -1.23018660
|
|
45 0.00000000 0.00000000 0.00000000 -0.26475306 -1.38898210
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 0.02054128 1.01223124 0.05691109 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26475300 -1.38898210
|
|
49 -0.36953241 0.05691109 -1.01223124 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75946960 -0.88685751
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.62222836 -5.84246247 14.48033578
|
|
2 0.00000000 0.00000000 -18.80571507 0.17469880 9.68773531
|
|
3 0.00000000 0.00000000 -30.99814809 0.28839774 -4.29549867
|
|
4 0.00000000 0.00000000 0.36010645 -0.03521754 0.64886092
|
|
5 1.12366468 0.06336533 0.00000000 0.00000000 0.00000000
|
|
6 0.06336533 -1.12366467 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39347022 -0.18044966 3.00744576
|
|
8 -0.12236152 -0.00690017 0.00000000 0.00000000 0.00000000
|
|
9 -0.00690017 0.12236149 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.17227772 1.08677857 6.06327422
|
|
11 -0.47877495 -0.02699892 0.00000000 0.00000000 0.00000000
|
|
12 -0.02699892 0.47877493 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.94329660 0.01721813 -0.23867688
|
|
14 0.00000000 0.00000000 1.77479265 -0.46103425 0.83926684
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000
|
|
16 1.29045205 0.07277074 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77479270 -0.46103426 0.83926684
|
|
18 0.07277074 -1.29045206 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.63808685 1.24509784 3.60505006
|
|
20 0.00000000 0.00000000 3.25606858 -0.18122726 1.00776405
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 -0.31610174 -0.01782550 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.25606854 -0.18122725 1.00776405
|
|
24 -0.01782550 0.31610173 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35400455 0.11703058 1.85098901
|
|
26 0.00000000 0.00000000 -2.62222836 -5.84246247 -14.48033578
|
|
27 0.00000000 0.00000000 18.80571507 0.17469880 -9.68773531
|
|
28 0.00000000 0.00000000 30.99814809 0.28839774 4.29549867
|
|
29 0.00000000 0.00000000 -0.36010645 -0.03521754 -0.64886092
|
|
30 -1.12366468 -0.06336533 0.00000000 0.00000000 0.00000000
|
|
31 -0.06336533 1.12366467 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39347022 0.18044966 3.00744576
|
|
33 0.12236152 0.00690017 0.00000000 0.00000000 0.00000000
|
|
34 0.00690017 -0.12236149 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.17227772 -1.08677857 6.06327422
|
|
36 0.47877495 0.02699892 0.00000000 0.00000000 0.00000000
|
|
37 0.02699892 -0.47877493 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.94329660 -0.01721813 -0.23867688
|
|
39 0.00000000 0.00000000 -1.77479265 -0.46103425 -0.83926684
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.29045205 0.07277074 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77479270 -0.46103426 -0.83926684
|
|
43 0.07277074 -1.29045206 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.63808685 1.24509784 -3.60505006
|
|
45 0.00000000 0.00000000 -3.25606858 -0.18122726 -1.00776405
|
|
46 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
|
47 -0.31610174 -0.01782550 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.25606854 -0.18122725 -1.00776405
|
|
49 -0.01782550 0.31610173 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35400455 0.11703058 -1.85098901
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.48923707
|
|
2 -0.04404130
|
|
3 -0.01897239
|
|
4 0.04586420
|
|
5 0.05842593
|
|
6 0.05842611
|
|
7 0.15113352
|
|
8 0.18620607
|
|
9 0.18620617
|
|
10 0.21037192
|
|
11 0.26200270
|
|
12 0.37443478
|
|
13 0.57554414
|
|
14 0.57554416
|
|
15 0.62129698
|
|
16 0.63883096
|
|
17 0.63883108
|
|
18 0.69013530
|
|
19 0.69013543
|
|
20 0.76724897
|
|
21 0.83213140
|
|
22 0.85714708
|
|
23 0.85714715
|
|
24 0.86745507
|
|
25 0.86745523
|
|
26 1.02728929
|
|
27 1.50708407
|
|
28 1.63419489
|
|
29 1.63419503
|
|
30 2.02891601
|
|
31 2.51319142
|
|
32 2.67654957
|
|
33 3.11317436
|
|
34 3.11317447
|
|
35 3.15275873
|
|
36 3.15275984
|
|
37 3.78615513
|
|
38 3.95383157
|
|
39 3.95383355
|
|
40 3.96257532
|
|
41 3.96257540
|
|
42 4.05384348
|
|
43 4.05384361
|
|
44 4.69180291
|
|
45 5.07449448
|
|
46 5.26160489
|
|
47 5.26160506
|
|
48 5.27822869
|
|
49 5.50407978
|
|
50 9.41142194
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9513248127 au
|
|
GIC Ensemble energy: -0.8456939277 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2187543020 au
|
|
Kinetic energy state 2: 0.4482820292 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7473511038 au
|
|
Potential energy state 2: -1.3673709785 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3686103512 au
|
|
Hartree energy state 2: 0.4565542196 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5800533516 au
|
|
Exchange energy state 2: -0.1006175772 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0952362526 au
|
|
Correlation energy state 2: -0.0485841352 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: -1.1209903405 au
|
|
Individual energy state 2: 0.1025492722 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2235396127 au
|
|
|
|
x energy contribution : 0.4794357744 au
|
|
c energy contribution : 0.0466521174 au
|
|
xc energy contribution : 0.5260878918 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 33.2942087131 eV
|
|
|
|
x energy contribution : 13.0461119300 eV
|
|
c energy contribution : 1.2694687740 eV
|
|
xc energy contribution : 14.3155807040 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 = 38.996 seconds
|
|
|