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 0.85000000
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2 0.15000000
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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 0.015091 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 0.817888 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.407 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: RMFL20 *
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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 | 16.0642173824 | -0.7788359461 | -0.1030701274 | 0.053354 | 2.000016 |
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| 2 | -1.0369597954 | -0.5034596931 | -0.0852846219 | 0.033968 | 2.000000 |
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| 3 | -1.0396854600 | -0.5180666703 | -0.0867422881 | 0.013276 | 2.000000 |
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| 4 | -1.0402438533 | -0.5248743617 | -0.0875181486 | 0.001638 | 2.000000 |
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| 5 | -1.0402531349 | -0.5260714343 | -0.0876482618 | 0.000032 | 2.000000 |
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| 6 | -1.0402531459 | -0.5260677247 | -0.0876493256 | 0.000004 | 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: -2.2774556723 au
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Kinetic energy: 1.0789120539 au
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Potential energy: -3.3563677262 au
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-------------------------------------------------
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Two-electron energy: 0.5229168122 au
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Coulomb energy: 1.1366338625 au
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Exchange energy: -0.5260677247 au
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Correlation energy: -0.0876493256 au
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-------------------------------------------------
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Electronic energy: -1.7545388602 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0402531459 au
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-------------------------------------------------
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KS HOMO energy: -12.734651 eV
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KS LUMO energy: -0.981482 eV
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KS HOMO-LUMO gap: 11.753169 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 -0.85285034 0.29341836 -0.15493427 -0.26043547 0.00000000
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2 -0.28594192 0.17544673 -0.02654380 0.58384858 0.00000000
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3 -0.10748751 -1.61777727 -0.40575726 4.31826942 0.00000000
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4 -0.00170560 2.75920287 0.65160533 5.19348788 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00111329
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01934315
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7 -0.01251990 -0.00918007 -0.00553097 0.01099062 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00106434
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.01849268
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10 -0.01675501 -0.05568013 -0.01167659 0.27784650 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02863466
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.49752134
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13 -0.00117768 -0.55384239 -0.12477433 1.66612469 0.00000000
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14 -0.00018673 0.00082323 0.00931512 0.00836151 0.00000000
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15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00014277
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17 -0.00018681 0.00082326 0.00931510 0.00836147 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00248054
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19 -0.00179509 -0.00179797 0.00954257 0.02088237 0.00000000
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20 -0.00394274 0.02902017 0.07703434 0.10281573 0.00000000
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21 0.00000000 -0.00000001 -0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00030617
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23 -0.00394278 0.02902026 0.07703436 0.10281566 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00531959
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25 -0.00560012 0.01326445 0.06256628 0.23529523 0.00000000
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26 -0.85285034 -0.29341836 -0.15493427 0.26043547 0.00000000
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27 -0.28594192 -0.17544673 -0.02654380 -0.58384858 0.00000000
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28 -0.10748751 1.61777727 -0.40575726 -4.31826942 0.00000000
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29 -0.00170560 -2.75920287 0.65160533 -5.19348788 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00111329
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01934315
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32 0.01251990 -0.00918007 0.00553097 0.01099062 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00106434
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01849268
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35 0.01675501 -0.05568013 0.01167659 0.27784650 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02863466
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.49752134
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38 0.00117768 -0.55384239 0.12477433 1.66612469 0.00000000
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39 -0.00018673 -0.00082323 0.00931512 -0.00836151 0.00000000
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40 0.00000001 0.00000000 0.00000000 -0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014277
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42 -0.00018681 -0.00082326 0.00931510 -0.00836147 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00248054
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44 -0.00179509 0.00179797 0.00954257 -0.02088237 0.00000000
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45 -0.00394274 -0.02902017 0.07703434 -0.10281573 0.00000000
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46 0.00000000 0.00000001 -0.00000000 -0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00030617
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48 -0.00394278 -0.02902026 0.07703436 -0.10281566 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00531959
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50 -0.00560012 -0.01326445 0.06256628 -0.23529523 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.51271670 0.00000000 0.00000000 0.61078650
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2 0.00000000 -0.21669247 0.00000000 0.00000000 0.98960263
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3 0.00000000 1.99728735 0.00000000 0.00000000 -1.67692176
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4 0.00000000 -0.68643457 0.00000000 0.00000000 0.23116823
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5 -0.01934313 0.00000000 0.00075785 0.01295621 0.00000000
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6 -0.00111329 0.00000000 -0.01295620 0.00075785 0.00000000
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7 0.00000000 0.00401834 0.00000000 0.00000000 0.00599865
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8 -0.01849261 0.00000000 -0.01970281 -0.33683991 0.00000000
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9 -0.00106434 0.00000000 0.33683995 -0.01970281 0.00000000
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10 0.00000000 -0.17339331 0.00000000 0.00000000 -0.06992966
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11 -0.49752139 0.00000000 -0.17306290 -2.95868982 0.00000000
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12 -0.02863466 0.00000000 2.95868978 -0.17306290 0.00000000
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13 0.00000000 -1.43986429 0.00000000 0.00000000 -1.98338796
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14 0.00000000 -0.03115564 0.00000000 0.00000000 0.04623651
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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16 -0.00248054 0.00000000 0.00001664 0.00028445 0.00000000
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17 0.00000000 -0.03115567 0.00000000 0.00000000 0.04623654
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18 -0.00014277 0.00000000 -0.00028444 0.00001664 0.00000000
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19 0.00000000 -0.03749979 0.00000000 0.00000000 0.06088515
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20 0.00000000 -0.22753307 0.00000000 0.00000000 0.54195201
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21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
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22 0.00531964 0.00000000 -0.02032319 -0.34744608 0.00000000
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23 0.00000000 -0.22753305 0.00000000 0.00000000 0.54195192
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24 0.00030617 0.00000000 0.34744608 -0.02032319 0.00000000
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25 0.00000000 -0.57581749 0.00000000 0.00000000 0.23041965
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26 0.00000000 -0.51271670 0.00000000 0.00000000 0.61078650
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27 0.00000000 -0.21669247 0.00000000 0.00000000 0.98960263
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28 0.00000000 1.99728735 0.00000000 0.00000000 -1.67692176
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29 0.00000000 -0.68643457 0.00000000 0.00000000 0.23116823
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30 -0.01934313 0.00000000 -0.00075785 -0.01295621 0.00000000
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31 -0.00111329 0.00000000 0.01295620 -0.00075785 0.00000000
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32 0.00000000 -0.00401834 0.00000000 0.00000000 -0.00599865
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33 -0.01849261 0.00000000 0.01970281 0.33683991 0.00000000
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34 -0.00106434 0.00000000 -0.33683995 0.01970281 0.00000000
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35 0.00000000 0.17339331 0.00000000 0.00000000 0.06992966
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36 -0.49752139 0.00000000 0.17306290 2.95868982 0.00000000
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37 -0.02863466 0.00000000 -2.95868978 0.17306290 0.00000000
|
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38 0.00000000 1.43986429 0.00000000 0.00000000 1.98338796
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39 0.00000000 -0.03115564 0.00000000 0.00000000 0.04623651
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00248054 0.00000000 0.00001664 0.00028445 0.00000000
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42 0.00000000 -0.03115567 0.00000000 0.00000000 0.04623654
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43 0.00014277 0.00000000 -0.00028444 0.00001664 0.00000000
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44 0.00000000 -0.03749979 0.00000000 0.00000000 0.06088515
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45 0.00000000 -0.22753307 0.00000000 0.00000000 0.54195201
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46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
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47 -0.00531964 0.00000000 -0.02032319 -0.34744608 0.00000000
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48 0.00000000 -0.22753305 0.00000000 0.00000000 0.54195192
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49 -0.00030617 0.00000000 0.34744608 -0.02032319 0.00000000
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50 0.00000000 -0.57581749 0.00000000 0.00000000 0.23041965
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11 12 13 14 15
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1 0.44243234 -0.87680156 0.00000001 -0.00000000 -0.06414570
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2 3.13915867 -2.73284344 -0.00000040 -0.00000000 0.68421395
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3 67.96669874 79.20494935 0.00000014 0.00000001 2.08052893
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4 3.52557337 -0.78876015 0.00000004 -0.00000000 -0.36907062
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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 0.00755344 0.04140605 -0.00000001 0.00000000 0.06800780
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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 1.42268386 0.62238830 0.00000010 0.00000000 -0.37016609
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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 16.13952319 16.34415929 0.00000096 0.00000000 -1.78423663
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14 -0.01688846 -0.08319219 -0.02875160 0.00306598 -0.06508196
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15 -0.00000000 0.00000000 -0.00354028 -0.03319945 -0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01688841 -0.08319225 0.02875156 -0.00306598 -0.06508192
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05086206 -0.03209871 -0.00000001 -0.00000000 -0.07972836
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20 -0.59165806 -2.02191793 0.46671838 -0.04976936 -0.35086073
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21 -0.00000001 -0.00000001 0.05746870 0.53892022 0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.59165798 -2.02191780 -0.46671883 0.04976935 -0.35086100
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.27313170 -1.60387421 0.00000042 0.00000000 -1.90375825
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26 -0.44243234 0.87680156 0.00000001 -0.00000000 -0.06414570
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27 -3.13915867 2.73284344 -0.00000040 -0.00000000 0.68421395
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28 -67.96669874 -79.20494935 0.00000014 0.00000001 2.08052893
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29 -3.52557337 0.78876015 0.00000004 -0.00000000 -0.36907062
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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 0.00755344 0.04140605 0.00000001 0.00000000 -0.06800780
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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 1.42268386 0.62238830 -0.00000010 -0.00000000 0.37016609
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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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|
4 0.00000000 0.00000000 0.00000000 -0.73879235 -0.16201324
|
|
5 -0.69097397 -0.03320924 -0.59128621 0.00000000 0.00000000
|
|
6 -0.03881499 0.59128625 -0.03320924 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.25899773 -0.10120519
|
|
8 0.47259203 0.18251409 3.24963987 0.00000000 0.00000000
|
|
9 0.02654753 -3.24964001 0.18251408 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97495443 0.68681997
|
|
11 -0.11262015 0.04136850 0.73656084 0.00000000 0.00000000
|
|
12 -0.00632636 -0.73656089 0.04136850 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86097166 0.37660886
|
|
14 0.00000000 0.00000000 0.00000000 0.01168185 -1.77756159
|
|
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
|
16 0.61315799 0.05738578 1.02174646 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01168152 -1.77756150
|
|
18 0.03444373 -1.02174642 0.05738578 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65176956 -1.22438963
|
|
20 0.00000000 0.00000000 0.00000000 0.26617490 -1.38665750
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
22 -0.36914855 0.05672508 1.00998282 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26617509 -1.38665752
|
|
24 -0.02073667 -1.00998288 0.05672508 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75734193 -0.88612401
|
|
26 0.00000000 0.00000000 0.00000000 4.00096071 -4.84645146
|
|
27 0.00000000 0.00000000 0.00000000 20.02161732 3.95397260
|
|
28 0.00000000 0.00000000 0.00000000 10.56204235 1.98247458
|
|
29 0.00000000 0.00000000 0.00000000 0.73879235 -0.16201324
|
|
30 -0.69097397 0.03320924 0.59128621 0.00000000 0.00000000
|
|
31 -0.03881499 -0.59128625 0.03320924 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.25899773 0.10120519
|
|
33 0.47259203 -0.18251409 -3.24963987 0.00000000 0.00000000
|
|
34 0.02654753 3.24964001 -0.18251408 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97495443 -0.68681997
|
|
36 -0.11262015 -0.04136850 -0.73656084 0.00000000 0.00000000
|
|
37 -0.00632636 0.73656089 -0.04136850 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86097166 -0.37660886
|
|
39 0.00000000 0.00000000 0.00000000 -0.01168185 -1.77756159
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
|
41 -0.61315799 0.05738578 1.02174646 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01168152 -1.77756150
|
|
43 -0.03444373 -1.02174642 0.05738578 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65176956 -1.22438963
|
|
45 0.00000000 0.00000000 0.00000000 -0.26617490 -1.38665750
|
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
47 0.36914855 0.05672508 1.00998282 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26617509 -1.38665752
|
|
49 0.02073667 -1.00998288 0.05672508 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75734193 -0.88612401
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.62881417 -5.82579643 14.47590733
|
|
2 0.00000000 0.00000000 -18.74694455 0.16432533 9.68944374
|
|
3 0.00000000 0.00000000 -30.92092313 0.28244700 -4.27487287
|
|
4 0.00000000 0.00000000 0.36036058 -0.03474149 0.64781904
|
|
5 0.06340297 1.12516961 0.00000000 0.00000000 0.00000000
|
|
6 -1.12516959 0.06340297 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.38980795 -0.17762499 3.00793831
|
|
8 -0.00718432 -0.12749520 0.00000000 0.00000000 0.00000000
|
|
9 0.12749522 -0.00718432 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.14416415 1.08073420 6.06227786
|
|
11 -0.02699235 -0.47901484 0.00000000 0.00000000 0.00000000
|
|
12 0.47901488 -0.02699234 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.92706346 0.01514944 -0.23537760
|
|
14 0.00000000 0.00000000 1.77440278 -0.45502642 0.83770052
|
|
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
|
|
16 0.07256969 1.28784501 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77440254 -0.45502639 0.83770051
|
|
18 -1.28784504 0.07256968 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.64321752 1.24801904 3.60305006
|
|
20 0.00000000 0.00000000 3.25032059 -0.17676580 1.00503074
|
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
|
22 -0.01787368 -0.31719200 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.25032069 -0.17676582 1.00503074
|
|
24 0.31719203 -0.01787367 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35486414 0.11778332 1.84850635
|
|
26 0.00000000 0.00000000 -2.62881417 -5.82579643 -14.47590733
|
|
27 0.00000000 0.00000000 18.74694455 0.16432533 -9.68944374
|
|
28 0.00000000 0.00000000 30.92092313 0.28244700 4.27487287
|
|
29 0.00000000 0.00000000 -0.36036058 -0.03474149 -0.64781904
|
|
30 -0.06340297 -1.12516961 0.00000000 0.00000000 0.00000000
|
|
31 1.12516959 -0.06340297 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.38980795 0.17762499 3.00793831
|
|
33 0.00718432 0.12749520 0.00000000 0.00000000 0.00000000
|
|
34 -0.12749522 0.00718432 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.14416415 -1.08073420 6.06227786
|
|
36 0.02699235 0.47901484 0.00000000 0.00000000 0.00000000
|
|
37 -0.47901488 0.02699234 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.92706346 -0.01514944 -0.23537760
|
|
39 0.00000000 0.00000000 -1.77440278 -0.45502642 -0.83770052
|
|
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
|
|
41 0.07256969 1.28784501 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77440254 -0.45502639 -0.83770051
|
|
43 -1.28784504 0.07256968 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.64321752 1.24801904 -3.60305006
|
|
45 0.00000000 0.00000000 -3.25032059 -0.17676580 -1.00503074
|
|
46 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
|
47 -0.01787368 -0.31719200 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.25032069 -0.17676582 -1.00503074
|
|
49 0.31719203 -0.01787367 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35486414 0.11778332 -1.84850635
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.46798980
|
|
2 -0.03606879
|
|
3 -0.01408844
|
|
4 0.05162737
|
|
5 0.06719393
|
|
6 0.06719405
|
|
7 0.15834052
|
|
8 0.19381270
|
|
9 0.19381276
|
|
10 0.21660659
|
|
11 0.26921641
|
|
12 0.38276052
|
|
13 0.58513545
|
|
14 0.58513547
|
|
15 0.63125041
|
|
16 0.65348971
|
|
17 0.65349001
|
|
18 0.69961797
|
|
19 0.69961804
|
|
20 0.77714103
|
|
21 0.84270633
|
|
22 0.86684860
|
|
23 0.86684867
|
|
24 0.87671064
|
|
25 0.87671068
|
|
26 1.03754218
|
|
27 1.52059154
|
|
28 1.64753855
|
|
29 1.64753884
|
|
30 2.04068117
|
|
31 2.52848510
|
|
32 2.69147324
|
|
33 3.13694005
|
|
34 3.13694047
|
|
35 3.17253468
|
|
36 3.17253594
|
|
37 3.80550993
|
|
38 3.97176948
|
|
39 3.97177170
|
|
40 3.97997551
|
|
41 3.97997582
|
|
42 4.06969638
|
|
43 4.06969667
|
|
44 4.70833370
|
|
45 5.09172906
|
|
46 5.28238624
|
|
47 5.28238688
|
|
48 5.29665474
|
|
49 5.52411153
|
|
50 9.43037846
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0402531459 au
|
|
GIC Ensemble energy: -0.9600483863 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.1981213325 au
|
|
Kinetic energy state 2: 0.4033928085 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7213351046 au
|
|
Potential energy state 2: -1.2882192490 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3555668283 au
|
|
Hartree energy state 2: 0.4307121200 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6069605024 au
|
|
Exchange energy state 2: -0.0676753180 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0953508409 au
|
|
Correlation energy state 2: -0.0440074052 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0238765648 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0238765648 au
|
|
|
|
x ensemble derivative state 2: -0.1353005336 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1353005336 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1317960080 au
|
|
Individual energy state 2: 0.0131881370 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1449841450 au
|
|
|
|
x energy contribution : 0.5392851844 au
|
|
c energy contribution : 0.0513434357 au
|
|
xc energy contribution : 0.5906286201 au
|
|
|
|
x ensemble derivative : -0.1591770984 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1591770984 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 31.1566055560 eV
|
|
|
|
x energy contribution : 14.6746973276 eV
|
|
c energy contribution : 1.3971260497 eV
|
|
xc energy contribution : 16.0718233773 eV
|
|
|
|
x ensemble derivative : -4.3314294689 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.3314294689 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 35.849 seconds
|
|
|