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 0.72500000
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2 0.27500000
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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 0.014767 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 0.972010 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.504 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RS51 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 15.1540990248 | -0.7006961658 | -0.1012730633 | 0.097556 | 2.000014 |
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| 2 | -0.8950251991 | -0.4127416002 | -0.0782120675 | 0.047397 | 2.000000 |
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| 3 | -0.9046731057 | -0.4416958695 | -0.0815118229 | 0.016353 | 2.000000 |
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| 4 | -0.9061204029 | -0.4570980544 | -0.0833689735 | 0.000436 | 2.000000 |
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| 5 | -0.9061220699 | -0.4569969198 | -0.0833717760 | 0.000062 | 2.000000 |
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| 6 | -0.9061220844 | -0.4570410743 | -0.0833766422 | 0.000002 | 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: -2.0989414145 au
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Kinetic energy: 1.0364788442 au
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Potential energy: -3.1354202587 au
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-------------------------------------------------
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Two-electron energy: 0.4785336159 au
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Coulomb energy: 1.0189513324 au
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Exchange energy: -0.4570410743 au
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Correlation energy: -0.0833766422 au
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-------------------------------------------------
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Electronic energy: -1.6204077986 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9061220844 au
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-------------------------------------------------
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KS HOMO energy: -13.862359 eV
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KS LUMO energy: -1.379500 eV
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KS HOMO-LUMO gap: 12.482859 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 0.87328727 0.33676559 0.17402530 0.26414806 0.00000000
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2 0.28817476 0.16623515 0.03947144 -0.48698721 0.00000000
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3 0.09912489 -1.51407468 0.32580431 -3.47248001 0.00000000
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4 0.00050980 2.26745747 -0.62599669 -5.33801250 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01933607
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110614
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7 0.01395719 -0.01061059 0.00587044 -0.01076040 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02812534
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00160894
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10 0.02037758 -0.06739381 0.01684057 -0.24552752 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49188104
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02813864
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13 0.00253164 -0.58440133 0.15043019 -1.40979556 0.00000000
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14 0.00036677 0.00026806 -0.00783925 -0.00727352 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 -0.00292977
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17 0.00036675 0.00026807 -0.00783927 -0.00727353 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016760
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19 0.00244508 -0.00370334 -0.00748397 -0.01937312 0.00000000
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20 0.00273589 0.01542155 -0.06584787 -0.09388732 0.00000000
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21 0.00000001 0.00000003 -0.00000001 0.00000002 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00723690
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23 0.00273579 0.01542110 -0.06584774 -0.09388762 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00041400
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25 0.00622040 -0.00393806 -0.04489302 -0.20932464 0.00000000
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26 0.87328727 -0.33676559 0.17402530 -0.26414806 0.00000000
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27 0.28817476 -0.16623515 0.03947144 0.48698721 0.00000000
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28 0.09912489 1.51407468 0.32580431 3.47248001 0.00000000
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29 0.00050980 -2.26745747 -0.62599669 5.33801250 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01933607
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110614
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32 -0.01395719 -0.01061059 -0.00587044 -0.01076040 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02812534
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00160894
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35 -0.02037758 -0.06739381 -0.01684057 -0.24552752 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.49188104
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02813864
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38 -0.00253164 -0.58440133 -0.15043019 -1.40979556 0.00000000
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39 0.00036677 -0.00026806 -0.00783925 0.00727352 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 0.00292977
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42 0.00036675 -0.00026807 -0.00783927 0.00727353 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00016760
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44 0.00244508 0.00370334 -0.00748397 0.01937312 0.00000000
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45 0.00273589 -0.01542155 -0.06584787 0.09388732 0.00000000
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46 0.00000001 -0.00000003 -0.00000001 -0.00000002 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00723690
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48 0.00273579 -0.01542110 -0.06584774 0.09388762 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041400
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50 0.00622040 0.00393806 -0.04489302 0.20932464 0.00000000
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6 7 8 9 10
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1 0.00000000 0.50851601 0.00000000 0.00000000 0.59922542
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2 0.00000000 0.22946196 0.00000000 0.00000000 0.97284134
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3 0.00000000 -1.99739618 0.00000000 0.00000000 -1.62548771
|
||
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4 0.00000000 0.70647355 0.00000000 0.00000000 0.22521887
|
||
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5 -0.00110614 0.00000000 -0.01218962 0.00069992 0.00000000
|
||
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6 0.01933608 0.00000000 -0.00069992 -0.01218965 0.00000000
|
||
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7 0.00000000 -0.00277172 0.00000000 0.00000000 0.00622215
|
||
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8 -0.00160894 0.00000000 0.32935625 -0.01891150 0.00000000
|
||
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9 0.02812534 0.00000000 0.01891147 0.32935663 0.00000000
|
||
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10 0.00000000 0.16917217 0.00000000 0.00000000 -0.07022320
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||
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11 -0.02813864 0.00000000 2.93731460 -0.16865920 0.00000000
|
||
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12 0.49188104 0.00000000 0.16865915 2.93731538 0.00000000
|
||
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13 0.00000000 1.38910694 0.00000000 0.00000000 -1.99299030
|
||
|
14 0.00000000 0.03070143 0.00000000 0.00000000 0.04482387
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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16 -0.00016760 0.00000000 -0.00036213 0.00002079 0.00000000
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||
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17 0.00000000 0.03070140 0.00000000 0.00000000 0.04482382
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||
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18 0.00292977 0.00000000 -0.00002079 -0.00036214 0.00000000
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||
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19 0.00000000 0.03747547 0.00000000 0.00000000 0.05965060
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||
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20 0.00000000 0.22786322 0.00000000 0.00000000 0.52681963
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||
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21 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000003
|
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22 0.00041400 0.00000000 0.33675855 -0.01933653 0.00000000
|
||
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23 0.00000000 0.22786343 0.00000000 0.00000000 0.52682006
|
||
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24 -0.00723692 0.00000000 0.01933651 0.33675897 0.00000000
|
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25 0.00000000 0.55669013 0.00000000 0.00000000 0.21996867
|
||
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26 0.00000000 0.50851601 0.00000000 0.00000000 0.59922542
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27 0.00000000 0.22946196 0.00000000 0.00000000 0.97284134
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||
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28 0.00000000 -1.99739618 0.00000000 0.00000000 -1.62548771
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29 0.00000000 0.70647355 0.00000000 0.00000000 0.22521887
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30 -0.00110614 0.00000000 0.01218962 -0.00069992 0.00000000
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31 0.01933608 0.00000000 0.00069992 0.01218965 0.00000000
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32 0.00000000 0.00277172 0.00000000 0.00000000 -0.00622215
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33 -0.00160894 0.00000000 -0.32935625 0.01891150 0.00000000
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34 0.02812534 0.00000000 -0.01891147 -0.32935663 0.00000000
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35 0.00000000 -0.16917217 0.00000000 0.00000000 0.07022320
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36 -0.02813864 0.00000000 -2.93731460 0.16865920 0.00000000
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37 0.49188104 0.00000000 -0.16865915 -2.93731538 0.00000000
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38 0.00000000 -1.38910694 0.00000000 0.00000000 1.99299030
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39 0.00000000 0.03070143 0.00000000 0.00000000 0.04482387
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00016760 0.00000000 -0.00036213 0.00002079 0.00000000
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42 0.00000000 0.03070140 0.00000000 0.00000000 0.04482382
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43 -0.00292977 0.00000000 -0.00002079 -0.00036214 0.00000000
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44 0.00000000 0.03747547 0.00000000 0.00000000 0.05965060
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45 0.00000000 0.22786322 0.00000000 0.00000000 0.52681963
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||
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46 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000003
|
||
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47 -0.00041400 0.00000000 0.33675855 -0.01933653 0.00000000
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48 0.00000000 0.22786343 0.00000000 0.00000000 0.52682006
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49 0.00723692 0.00000000 0.01933651 0.33675897 0.00000000
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||
|
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||
|
40 0.00000001 0.00000001 0.00000000 0.00000000 0.00435150
|
||
|
41 0.00000000 0.00000000 -0.33161429 0.01886527 0.00000000
|
||
|
42 -0.55086046 -0.67615416 0.00000000 0.00000000 0.59150285
|
||
|
43 0.00000000 0.00000000 -0.01886526 -0.33161431 0.00000000
|
||
|
44 -0.89708098 0.24946566 0.00000000 0.00000000 -0.00000019
|
||
|
45 -1.57332296 -4.15527426 0.00000000 0.00000000 0.21520489
|
||
|
46 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00158320
|
||
|
47 0.00000000 0.00000000 0.16164735 -0.00919599 0.00000000
|
||
|
48 -1.57332291 -4.15527425 0.00000000 0.00000000 -0.21520558
|
||
|
49 0.00000000 0.00000000 0.00919598 0.16164737 0.00000000
|
||
|
50 -0.80426575 -1.38579893 0.00000000 0.00000000 -0.00000024
|
||
|
36 37 38 39 40
|
||
|
1 0.00000017 0.00701372 -0.00000012 0.00000001 0.00000000
|
||
|
2 -0.00000007 1.84983394 0.00000560 -0.00000067 0.00000000
|
||
|
3 -0.00000006 0.61411842 0.00000777 -0.00000092 0.00000000
|
||
|
4 0.00000001 -0.08407839 0.00000004 -0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.69169329
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03858186
|
||
|
7 -0.00000000 1.00259756 0.00000003 -0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.47369290
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.02642205
|
||
|
10 -0.00000001 -2.15920957 0.00000249 -0.00000030 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11308460
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00630773
|
||
|
13 -0.00000001 -0.72509182 0.00000162 -0.00000019 0.00000000
|
||
|
14 0.00376853 -0.05550850 -0.82010673 0.00329727 0.00000000
|
||
|
15 0.68300885 0.00000000 0.00380733 0.94697747 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.61285525
|
||
|
17 -0.00376849 -0.05550852 0.82010636 -0.00329722 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.03418436
|
||
|
19 0.00000002 -0.52564242 0.00000012 -0.00000001 0.00000000
|
||
|
20 -0.00137105 -0.12567679 0.46065883 -0.00185201 0.00000000
|
||
|
21 -0.24849764 -0.00000000 -0.00213860 -0.53192379 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.37006720
|
||
|
23 0.00137113 -0.12567678 -0.46066013 0.00185216 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.02064192
|
||
|
25 0.00000003 -1.55926569 0.00000001 -0.00000000 0.00000000
|
||
|
26 0.00000017 0.00701372 0.00000012 -0.00000001 0.00000000
|
||
|
27 -0.00000007 1.84983394 -0.00000560 0.00000067 0.00000000
|
||
|
28 -0.00000006 0.61411842 -0.00000777 0.00000092 0.00000000
|
||
|
29 0.00000001 -0.08407839 -0.00000004 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.69169329
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03858186
|
||
|
32 0.00000000 -1.00259756 0.00000003 -0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.47369290
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02642205
|
||
|
35 0.00000001 2.15920957 0.00000249 -0.00000030 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11308460
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00630773
|
||
|
38 0.00000001 0.72509182 0.00000162 -0.00000019 0.00000000
|
||
|
39 0.00376853 -0.05550850 0.82010673 -0.00329727 0.00000000
|
||
|
40 0.68300885 0.00000000 -0.00380733 -0.94697747 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.61285525
|
||
|
42 -0.00376849 -0.05550852 -0.82010636 0.00329722 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.03418436
|
||
|
44 0.00000002 -0.52564242 -0.00000012 0.00000001 0.00000000
|
||
|
45 -0.00137105 -0.12567679 -0.46065883 0.00185201 0.00000000
|
||
|
46 -0.24849764 -0.00000000 0.00213860 0.53192379 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37006720
|
||
|
48 0.00137113 -0.12567678 0.46066013 -0.00185216 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02064192
|
||
|
50 0.00000003 -1.55926569 -0.00000001 0.00000000 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -3.99023863 -4.82820702
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.02455627 3.96001614
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.57533784 1.98948204
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.74157323 -0.16251592
|
||
|
5 0.03858186 -0.59724431 -0.03363393 0.00000000 0.00000000
|
||
|
6 -0.69169331 -0.03363393 0.59724432 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.26527974 -0.10073946
|
||
|
8 -0.02642205 3.25777078 0.18346198 0.00000000 0.00000000
|
||
|
9 0.47369291 0.18346198 -3.25777081 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.97663424 0.68240388
|
||
|
11 0.00630773 0.74221207 0.04179781 0.00000000 0.00000000
|
||
|
12 -0.11308460 0.04179781 -0.74221206 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.86609662 0.38018185
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00985403 -1.77612172
|
||
|
15 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
||
|
16 -0.03418436 1.01520538 0.05717148 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00985419 -1.77612175
|
||
|
18 0.61285524 0.05717148 -1.01520535 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.64706540 -1.23784774
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26373169 -1.39140474
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
||
|
22 0.02064192 1.01486314 0.05715221 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26373158 -1.39140473
|
||
|
24 -0.37006720 0.05715221 -1.01486315 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.76184969 -0.88847295
|
||
|
26 0.00000000 0.00000000 0.00000000 3.99023863 -4.82820702
|
||
|
27 0.00000000 0.00000000 0.00000000 20.02455627 3.96001614
|
||
|
28 0.00000000 0.00000000 0.00000000 10.57533784 1.98948204
|
||
|
29 0.00000000 0.00000000 0.00000000 0.74157323 -0.16251592
|
||
|
30 0.03858186 0.59724431 0.03363393 0.00000000 0.00000000
|
||
|
31 -0.69169331 0.03363393 -0.59724432 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.26527974 0.10073946
|
||
|
33 -0.02642205 -3.25777078 -0.18346198 0.00000000 0.00000000
|
||
|
34 0.47369291 -0.18346198 3.25777081 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.97663424 -0.68240388
|
||
|
36 0.00630773 -0.74221207 -0.04179781 0.00000000 0.00000000
|
||
|
37 -0.11308460 -0.04179781 0.74221206 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.86609662 -0.38018185
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.00985403 -1.77612172
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
||
|
41 0.03418436 1.01520538 0.05717148 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.00985419 -1.77612175
|
||
|
43 -0.61285524 0.05717148 -1.01520535 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.64706540 -1.23784774
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26373169 -1.39140474
|
||
|
46 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
||
|
47 -0.02064192 1.01486314 0.05715221 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26373158 -1.39140473
|
||
|
49 0.37006720 0.05715221 -1.01486315 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.76184969 -0.88847295
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.61653069 -5.86385995 14.48526602
|
||
|
2 0.00000000 0.00000000 -18.86991444 0.18964069 9.68608065
|
||
|
3 0.00000000 0.00000000 -31.08709568 0.29653119 -4.31856741
|
||
|
4 0.00000000 0.00000000 0.35991483 -0.03587250 0.64992657
|
||
|
5 -1.12219424 0.06336356 0.00000000 0.00000000 0.00000000
|
||
|
6 -0.06336356 -1.12219423 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.39766216 -0.18325718 3.00689536
|
||
|
8 0.11735610 -0.00662639 0.00000000 0.00000000 0.00000000
|
||
|
9 0.00662639 0.11735604 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.20279725 1.09356368 6.06450429
|
||
|
11 0.47864205 -0.02702604 0.00000000 0.00000000 0.00000000
|
||
|
12 0.02702604 0.47864202 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.96178912 0.01962415 -0.24240338
|
||
|
14 0.00000000 0.00000000 1.77532688 -0.46910980 0.84101893
|
||
|
15 0.00000000 0.00000000 -0.00000001 0.00000000 -0.00000000
|
||
|
16 -1.29297461 0.07300650 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77532700 -0.46910982 0.84101894
|
||
|
18 -0.07300650 -1.29297463 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.63257819 1.24070889 3.60721400
|
||
|
20 0.00000000 0.00000000 3.26294040 -0.18721177 1.01077700
|
||
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
22 0.31509364 -0.01779144 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.26294033 -0.18721177 1.01077700
|
||
|
24 0.01779144 0.31509362 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35357852 0.11523762 1.85375617
|
||
|
26 0.00000000 0.00000000 -2.61653069 -5.86385995 -14.48526602
|
||
|
27 0.00000000 0.00000000 18.86991444 0.18964069 -9.68608065
|
||
|
28 0.00000000 0.00000000 31.08709568 0.29653119 4.31856741
|
||
|
29 0.00000000 0.00000000 -0.35991483 -0.03587250 -0.64992657
|
||
|
30 1.12219424 -0.06336356 0.00000000 0.00000000 0.00000000
|
||
|
31 0.06336356 1.12219423 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.39766216 0.18325718 3.00689536
|
||
|
33 -0.11735610 0.00662639 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.00662639 -0.11735604 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.20279725 -1.09356368 6.06450429
|
||
|
36 -0.47864205 0.02702604 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.02702604 -0.47864202 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.96178912 -0.01962415 -0.24240338
|
||
|
39 0.00000000 0.00000000 -1.77532688 -0.46910980 -0.84101893
|
||
|
40 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
||
|
41 -1.29297461 0.07300650 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77532700 -0.46910982 -0.84101894
|
||
|
43 -0.07300650 -1.29297463 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.63257819 1.24070889 -3.60721400
|
||
|
45 0.00000000 0.00000000 -3.26294040 -0.18721177 -1.01077700
|
||
|
46 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
|
47 0.31509364 -0.01779144 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.26294033 -0.18721177 -1.01077700
|
||
|
49 0.01779144 0.31509362 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35357852 0.11523762 -1.85375617
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.50943229
|
||
|
2 -0.05069568
|
||
|
3 -0.02192697
|
||
|
4 0.04162572
|
||
|
5 0.05182084
|
||
|
6 0.05182117
|
||
|
7 0.14614232
|
||
|
8 0.18133691
|
||
|
9 0.18133712
|
||
|
10 0.20618558
|
||
|
11 0.25657162
|
||
|
12 0.36850493
|
||
|
13 0.56801151
|
||
|
14 0.56801162
|
||
|
15 0.61314051
|
||
|
16 0.62636466
|
||
|
17 0.62636491
|
||
|
18 0.68257776
|
||
|
19 0.68257801
|
||
|
20 0.75917868
|
||
|
21 0.82336662
|
||
|
22 0.84962950
|
||
|
23 0.84962976
|
||
|
24 0.86020084
|
||
|
25 0.86020113
|
||
|
26 1.01887778
|
||
|
27 1.49513694
|
||
|
28 1.62271011
|
||
|
29 1.62271041
|
||
|
30 2.01850609
|
||
|
31 2.49917159
|
||
|
32 2.66245310
|
||
|
33 3.09128783
|
||
|
34 3.09128803
|
||
|
35 3.13489014
|
||
|
36 3.13489125
|
||
|
37 3.76753536
|
||
|
38 3.93732544
|
||
|
39 3.93732738
|
||
|
40 3.94593841
|
||
|
41 3.94593859
|
||
|
42 4.03863111
|
||
|
43 4.03863135
|
||
|
44 4.67586015
|
||
|
45 5.05866792
|
||
|
46 5.24192738
|
||
|
47 5.24192770
|
||
|
48 5.26081354
|
||
|
49 5.48445776
|
||
|
50 9.39226341
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -0.9061220844 au
|
||
|
GIC Ensemble energy: -0.7900402596 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.2408199520 au
|
||
|
Kinetic energy state 2: 0.4977613780 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.7745504893 au
|
||
|
Potential energy state 2: -1.4504405598 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.3820008090 au
|
||
|
Hartree energy state 2: 0.4839366204 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.5816691848 au
|
||
|
Exchange energy state 2: -0.1284760557 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0952822222 au
|
||
|
Correlation energy state 2: -0.0519892038 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: -1.1143954211 au
|
||
|
Individual energy state 2: 0.0650778933 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.1794733144 au
|
||
|
|
||
|
x energy contribution : 0.4531931292 au
|
||
|
c energy contribution : 0.0432930184 au
|
||
|
xc energy contribution : 0.4964861476 au
|
||
|
|
||
|
x ensemble derivative : 0.0000000000 au
|
||
|
c ensemble derivative : 0.0000000000 au
|
||
|
xc ensemble derivative : 0.0000000000 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 32.0951036574 eV
|
||
|
|
||
|
x energy contribution : 12.3320131798 eV
|
||
|
c energy contribution : 1.1780630355 eV
|
||
|
xc energy contribution : 13.5100762153 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 = 37.394 seconds
|
||
|
|