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 0.57500000
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2 0.42500000
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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 0.016437 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 0.837571 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.424 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 | 14.0140525672 | -0.6646302463 | -0.0999424664 | 0.149846 | 2.000010 |
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| 2 | -0.7332684553 | -0.3442294756 | -0.0711082259 | 0.056268 | 2.000000 |
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| 3 | -0.7621409756 | -0.4076470566 | -0.0788415660 | 0.009988 | 2.000000 |
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| 4 | -0.7629009686 | -0.4180864203 | -0.0801164445 | 0.000483 | 2.000000 |
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| 5 | -0.7629051496 | -0.4189841361 | -0.0802284107 | 0.000043 | 2.000000 |
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| 6 | -0.7629051624 | -0.4189513997 | -0.0802256238 | 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: -1.9025546620 au
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Kinetic energy: 1.0197598485 au
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Potential energy: -2.9223145105 au
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-------------------------------------------------
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Two-electron energy: 0.4253637853 au
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Coulomb energy: 0.9245408089 au
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Exchange energy: -0.4189513997 au
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Correlation energy: -0.0802256238 au
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-------------------------------------------------
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Electronic energy: -1.4771908767 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7629051624 au
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-------------------------------------------------
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KS HOMO energy: -15.315302 eV
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KS LUMO energy: -1.844421 eV
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KS HOMO-LUMO gap: 13.470882 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 0.90442334 0.40243999 -0.19726022 0.26667856 0.00000000
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2 0.29053305 0.18534516 -0.05798811 -0.37987951 0.00000000
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3 0.08900651 -1.08450903 -0.23453317 -2.61715755 0.00000000
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4 -0.00074692 1.69776550 0.59598161 -5.43500682 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01953944
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111253
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7 0.01605564 -0.01265987 -0.00648297 -0.01047552 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.04148507
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00236205
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10 0.02392700 -0.07761744 -0.02232203 -0.21291820 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48368369
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02753970
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13 0.00443446 -0.52875309 -0.16488386 -1.12750735 0.00000000
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14 0.00058320 -0.00002702 0.00629742 -0.00596930 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 -0.00341182
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17 0.00058317 -0.00002702 0.00629745 -0.00596932 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019426
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19 0.00329882 -0.00584092 0.00506864 -0.01777899 0.00000000
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20 0.00082838 0.00494753 0.05279089 -0.07889516 0.00000000
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21 0.00000001 0.00000004 0.00000001 0.00000002 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00880701
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23 0.00082823 0.00494685 0.05279068 -0.07889553 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00050145
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25 0.00593439 -0.01645385 0.02815586 -0.17795121 0.00000000
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26 0.90442334 -0.40243999 -0.19726022 -0.26667856 0.00000000
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27 0.29053305 -0.18534516 -0.05798811 0.37987951 0.00000000
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28 0.08900651 1.08450903 -0.23453317 2.61715755 0.00000000
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29 -0.00074692 -1.69776550 0.59598161 5.43500682 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01953944
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111253
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32 -0.01605564 -0.01265987 0.00648297 -0.01047552 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.04148507
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00236205
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35 -0.02392700 -0.07761744 0.02232203 -0.21291820 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48368369
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02753970
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38 -0.00443446 -0.52875309 0.16488386 -1.12750735 0.00000000
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39 0.00058320 0.00002702 0.00629742 0.00596930 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 0.00341182
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42 0.00058317 0.00002702 0.00629745 0.00596932 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00019426
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44 0.00329882 0.00584092 0.00506864 0.01777899 0.00000000
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45 0.00082838 -0.00494753 0.05279089 0.07889516 0.00000000
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46 0.00000001 -0.00000004 0.00000001 -0.00000002 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00880701
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48 0.00082823 -0.00494685 0.05279068 0.07889553 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00050145
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50 0.00593439 0.01645385 0.02815586 0.17795121 0.00000000
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6 7 8 9 10
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1 0.00000000 0.51392867 0.00000000 0.00000000 0.57598134
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2 0.00000000 0.25653021 0.00000000 0.00000000 0.94585454
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3 0.00000000 -2.01354536 0.00000000 0.00000000 -1.52524935
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4 0.00000000 0.73082407 0.00000000 0.00000000 0.20679185
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5 -0.00111253 0.00000000 0.01120099 -0.00064050 0.00000000
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6 0.01953947 0.00000000 0.00064050 0.01120102 0.00000000
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7 0.00000000 -0.00119092 0.00000000 0.00000000 0.00648404
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8 -0.00236205 0.00000000 -0.32084266 0.01834650 0.00000000
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9 0.04148499 0.00000000 -0.01834647 -0.32084312 0.00000000
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10 0.00000000 0.16511359 0.00000000 0.00000000 -0.07421315
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11 -0.02753970 0.00000000 -2.90557655 0.16614716 0.00000000
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12 0.48368374 0.00000000 -0.16614709 -2.90557779 0.00000000
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13 0.00000000 1.29147329 0.00000000 0.00000000 -2.02566265
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14 0.00000000 0.03062149 0.00000000 0.00000000 0.04246964
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00019426 0.00000000 0.00037541 -0.00002147 0.00000000
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17 0.00000000 0.03062145 0.00000000 0.00000000 0.04246957
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18 0.00341183 0.00000000 0.00002147 0.00037542 0.00000000
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19 0.00000000 0.03837367 0.00000000 0.00000000 0.05744439
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20 0.00000000 0.23421726 0.00000000 0.00000000 0.50330116
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21 0.00000000 -0.00000002 0.00000000 0.00000000 -0.00000004
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22 0.00050145 0.00000000 -0.32179150 0.01840076 0.00000000
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23 0.00000000 0.23421756 0.00000000 0.00000000 0.50330181
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24 -0.00880709 0.00000000 -0.01840073 -0.32179212 0.00000000
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25 0.00000000 0.53586261 0.00000000 0.00000000 0.19824239
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26 0.00000000 0.51392867 0.00000000 0.00000000 0.57598134
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27 0.00000000 0.25653021 0.00000000 0.00000000 0.94585454
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28 0.00000000 -2.01354536 0.00000000 0.00000000 -1.52524935
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29 0.00000000 0.73082407 0.00000000 0.00000000 0.20679185
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30 -0.00111253 0.00000000 -0.01120099 0.00064050 0.00000000
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31 0.01953947 0.00000000 -0.00064050 -0.01120102 0.00000000
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32 0.00000000 0.00119092 0.00000000 0.00000000 -0.00648404
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33 -0.00236205 0.00000000 0.32084266 -0.01834650 0.00000000
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34 0.04148499 0.00000000 0.01834647 0.32084312 0.00000000
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35 0.00000000 -0.16511359 0.00000000 0.00000000 0.07421315
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36 -0.02753970 0.00000000 2.90557655 -0.16614716 0.00000000
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37 0.48368374 0.00000000 0.16614709 2.90557779 0.00000000
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38 0.00000000 -1.29147329 0.00000000 0.00000000 2.02566265
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39 0.00000000 0.03062149 0.00000000 0.00000000 0.04246964
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00019426 0.00000000 0.00037541 -0.00002147 0.00000000
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42 0.00000000 0.03062145 0.00000000 0.00000000 0.04246957
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43 -0.00341183 0.00000000 0.00002147 0.00037542 0.00000000
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44 0.00000000 0.03837367 0.00000000 0.00000000 0.05744439
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45 0.00000000 0.23421726 0.00000000 0.00000000 0.50330116
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46 0.00000000 -0.00000002 0.00000000 0.00000000 -0.00000004
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47 -0.00050145 0.00000000 -0.32179150 0.01840076 0.00000000
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48 0.00000000 0.23421756 0.00000000 0.00000000 0.50330181
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49 0.00880709 0.00000000 -0.01840073 -0.32179212 0.00000000
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50 0.00000000 0.53586261 0.00000000 0.00000000 0.19824239
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11 12 13 14 15
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1 -0.51921927 0.82830147 -0.00000104 -0.00000012 -0.07202645
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2 -3.17158748 2.40364976 -0.00000120 -0.00000014 0.58933122
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3 -59.54192334 -84.59241324 0.00000797 0.00000090 2.20034326
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4 -3.81356315 0.53999590 -0.00000102 -0.00000012 -0.38996024
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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 -0.00299430 -0.04118299 0.00000007 0.00000001 0.06918304
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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 -1.28776396 -0.72860459 -0.00000016 -0.00000002 -0.33197789
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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 -14.39632941 -17.67194512 0.00000117 0.00000013 -1.74322318
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14 0.00898213 0.08092770 0.02576162 -0.00003621 -0.06768751
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15 -0.00000000 0.00000000 0.00004178 0.02974706 -0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00898215 0.08092764 -0.02576222 0.00003615 -0.06768745
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04800366 0.02408846 -0.00000035 -0.00000004 -0.08038929
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20 0.40798984 1.99859601 -0.46821906 0.00065724 -0.39486296
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21 -0.00000002 -0.00000005 -0.00075928 -0.54064947 0.00000007
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.40799013 1.99859669 0.46821344 -0.00065787 -0.39486409
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.36703560 1.51996881 -0.00000279 -0.00000031 -1.87783691
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26 0.51921927 -0.82830147 -0.00000104 -0.00000012 -0.07202645
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27 3.17158748 -2.40364976 -0.00000120 -0.00000014 0.58933122
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28 59.54192334 84.59241324 0.00000797 0.00000090 2.20034326
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29 3.81356315 -0.53999590 -0.00000102 -0.00000012 -0.38996024
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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 -0.00299430 -0.04118299 -0.00000007 -0.00000001 -0.06918304
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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 -1.28776396 -0.72860459 0.00000016 0.00000002 0.33197789
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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|
|
2 0.00000000 0.00000000 0.00000000 -20.03574024 3.96902321
|
|
3 0.00000000 0.00000000 0.00000000 -10.59824550 1.99897868
|
|
4 0.00000000 0.00000000 0.00000000 -0.74527432 -0.16315106
|
|
5 -0.03939115 -0.60550667 0.03450651 0.00000000 0.00000000
|
|
6 0.69218981 -0.03450651 -0.60550670 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27444003 -0.09924031
|
|
8 0.02704137 3.27058743 -0.18638368 0.00000000 0.00000000
|
|
9 -0.47517682 0.18638367 3.27058754 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98222525 0.67291669
|
|
11 -0.00646861 0.75067190 -0.04277916 0.00000000 0.00000000
|
|
12 0.11366774 0.04277916 0.75067190 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87423244 0.38488642
|
|
14 0.00000000 0.00000000 0.00000000 0.00721752 -1.77303362
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
16 0.03486275 1.00607835 -0.05733422 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00721762 -1.77303367
|
|
18 -0.61261576 0.05733422 1.00607831 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64021333 -1.25945771
|
|
20 0.00000000 0.00000000 0.00000000 0.26069413 -1.39777495
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 -0.02114759 1.02243894 -0.05826658 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26069406 -1.39777493
|
|
24 0.37161008 0.05826657 1.02243897 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76884141 -0.89275602
|
|
26 0.00000000 0.00000000 0.00000000 3.97325617 -4.79226746
|
|
27 0.00000000 0.00000000 0.00000000 20.03574024 3.96902321
|
|
28 0.00000000 0.00000000 0.00000000 10.59824550 1.99897868
|
|
29 0.00000000 0.00000000 0.00000000 0.74527432 -0.16315106
|
|
30 -0.03939115 0.60550667 -0.03450651 0.00000000 0.00000000
|
|
31 0.69218981 0.03450651 0.60550670 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27444003 0.09924031
|
|
33 0.02704137 -3.27058743 0.18638368 0.00000000 0.00000000
|
|
34 -0.47517682 -0.18638367 -3.27058754 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98222525 -0.67291669
|
|
36 -0.00646861 -0.75067190 0.04277916 0.00000000 0.00000000
|
|
37 0.11366774 -0.04277916 -0.75067190 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87423244 -0.38488642
|
|
39 0.00000000 0.00000000 0.00000000 -0.00721752 -1.77303362
|
|
40 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
41 -0.03486275 1.00607835 -0.05733422 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00721762 -1.77303367
|
|
43 0.61261576 0.05733422 1.00607831 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64021333 -1.25945771
|
|
45 0.00000000 0.00000000 0.00000000 -0.26069413 -1.39777495
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 0.02114759 1.02243894 -0.05826658 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26069406 -1.39777493
|
|
49 -0.37161008 0.05826657 1.02243897 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76884141 -0.89275602
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.59881441 -5.92515838 14.49900547
|
|
2 0.00000000 0.00000000 -19.05046330 0.23283406 9.68279073
|
|
3 0.00000000 0.00000000 -31.33344513 0.32002366 -4.38232694
|
|
4 0.00000000 0.00000000 0.35917457 -0.03775905 0.65281715
|
|
5 -1.11801281 0.06300869 0.00000000 0.00000000 0.00000000
|
|
6 -0.06300869 -1.11801279 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40942012 -0.19124229 3.00531383
|
|
8 0.10295596 -0.00580236 0.00000000 0.00000000 0.00000000
|
|
9 0.00580237 0.10295589 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.28895289 1.11286131 6.06867789
|
|
11 0.47815620 -0.02694781 0.00000000 0.00000000 0.00000000
|
|
12 0.02694781 0.47815618 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.01314931 0.02652980 -0.25268634
|
|
14 0.00000000 0.00000000 1.77669785 -0.49226059 0.84598188
|
|
15 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
|
16 -1.30007647 0.07326939 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77669802 -0.49226061 0.84598187
|
|
18 -0.07326939 -1.30007650 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61663273 1.22780204 3.61337327
|
|
20 0.00000000 0.00000000 3.28185813 -0.20448539 1.01912529
|
|
21 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
|
|
22 0.31214259 -0.01759165 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.28185799 -0.20448538 1.01912529
|
|
24 0.01759166 0.31214257 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35200784 0.10995422 1.86158844
|
|
26 0.00000000 0.00000000 -2.59881441 -5.92515838 -14.49900547
|
|
27 0.00000000 0.00000000 19.05046330 0.23283406 -9.68279073
|
|
28 0.00000000 0.00000000 31.33344513 0.32002366 4.38232694
|
|
29 0.00000000 0.00000000 -0.35917457 -0.03775905 -0.65281715
|
|
30 1.11801281 -0.06300869 0.00000000 0.00000000 0.00000000
|
|
31 0.06300869 1.11801279 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40942012 0.19124229 3.00531383
|
|
33 -0.10295596 0.00580236 0.00000000 0.00000000 0.00000000
|
|
34 -0.00580237 -0.10295589 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.28895289 -1.11286131 6.06867789
|
|
36 -0.47815620 0.02694781 0.00000000 0.00000000 0.00000000
|
|
37 -0.02694781 -0.47815618 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.01314931 -0.02652980 -0.25268634
|
|
39 0.00000000 0.00000000 -1.77669785 -0.49226059 -0.84598188
|
|
40 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
|
|
41 -1.30007647 0.07326939 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77669802 -0.49226061 -0.84598187
|
|
43 -0.07326939 -1.30007650 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61663273 1.22780204 -3.61337327
|
|
45 0.00000000 0.00000000 -3.28185813 -0.20448539 -1.01912529
|
|
46 0.00000000 0.00000000 -0.00000001 -0.00000000 0.00000000
|
|
47 0.31214259 -0.01759165 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.28185799 -0.20448538 -1.01912529
|
|
49 0.01759166 0.31214257 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35200784 0.10995422 -1.86158844
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.56282699
|
|
2 -0.06778121
|
|
3 -0.02770329
|
|
4 0.03378127
|
|
5 0.03610228
|
|
6 0.03610275
|
|
7 0.13619793
|
|
8 0.17152623
|
|
9 0.17152646
|
|
10 0.19756972
|
|
11 0.24558957
|
|
12 0.35600981
|
|
13 0.54999564
|
|
14 0.54999747
|
|
15 0.59498300
|
|
16 0.59557645
|
|
17 0.59557682
|
|
18 0.66503436
|
|
19 0.66503473
|
|
20 0.73998658
|
|
21 0.80401375
|
|
22 0.83164410
|
|
23 0.83164567
|
|
24 0.84411532
|
|
25 0.84411577
|
|
26 0.99887355
|
|
27 1.46652453
|
|
28 1.59466243
|
|
29 1.59466282
|
|
30 1.99398687
|
|
31 2.46346137
|
|
32 2.62655040
|
|
33 3.03398596
|
|
34 3.03398617
|
|
35 3.08905775
|
|
36 3.08905937
|
|
37 3.71945510
|
|
38 3.89501387
|
|
39 3.89501584
|
|
40 3.90352748
|
|
41 3.90352776
|
|
42 3.99974384
|
|
43 3.99974415
|
|
44 4.63564362
|
|
45 5.01835294
|
|
46 5.19086147
|
|
47 5.19086159
|
|
48 5.21563496
|
|
49 5.43373398
|
|
50 9.34269987
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.7629051624 au
|
|
GIC Ensemble energy: -0.6344548509 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3013315949 au
|
|
Kinetic energy state 2: 0.6388098386 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8470286981 au
|
|
Potential energy state 2: -1.6712306096 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4178835624 au
|
|
Hartree energy state 2: 0.5593131105 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5801699199 au
|
|
Exchange energy state 2: -0.2008322253 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0950429691 au
|
|
Correlation energy state 2: -0.0601786273 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: -1.0887407155 au
|
|
Individual energy state 2: -0.0198327988 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0689079167 au
|
|
|
|
x energy contribution : 0.3793376946 au
|
|
c energy contribution : 0.0348643418 au
|
|
xc energy contribution : 0.4142020363 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 29.0864659411 eV
|
|
|
|
x energy contribution : 10.3223044388 eV
|
|
c energy contribution : 0.9487070617 eV
|
|
xc energy contribution : 11.2710115005 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 = 37.995 seconds
|
|
|