941 lines
60 KiB
Plaintext
941 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 0.52500000
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2 0.47500000
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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 0.033938 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 1.606487 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.752 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: RMFL20 *
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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 | 13.5680073551 | -0.7549270291 | -0.0657852421 | 0.166184 | 2.000009 |
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| 2 | -0.7172071695 | -0.3895638810 | -0.0495183743 | 0.050293 | 2.000000 |
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| 3 | -0.7498242156 | -0.4815192635 | -0.0551151686 | 0.007612 | 2.000000 |
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| 4 | -0.7500179291 | -0.4808908577 | -0.0551219286 | 0.001168 | 2.000000 |
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| 5 | -0.7500326422 | -0.4827043225 | -0.0552256380 | 0.000099 | 2.000000 |
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| 6 | -0.7500328085 | -0.4829538953 | -0.0552404808 | 0.000019 | 2.000000 |
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| 7 | -0.7500328127 | -0.4829223645 | -0.0552387929 | 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: -1.8525815695 au
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Kinetic energy: 1.0612709179 au
|
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|
Potential energy: -2.9138524874 au
|
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|
-------------------------------------------------
|
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|
Two-electron energy: 0.3882630425 au
|
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|
Coulomb energy: 0.9264241999 au
|
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|
Exchange energy: -0.4829223645 au
|
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Correlation energy: -0.0552387929 au
|
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|
-------------------------------------------------
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Electronic energy: -1.4643185270 au
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Nuclear repulsion: 0.7142857143 au
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|
Kohn-Sham energy: -0.7500328127 au
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-------------------------------------------------
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KS HOMO energy: -16.292534 eV
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KS LUMO energy: -2.212575 eV
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|
KS HOMO-LUMO gap: 14.079959 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 -0.93242975 -0.45386350 0.21150385 0.00000000 0.00000000
|
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2 -0.29156391 -0.21761469 0.06468815 0.00000000 0.00000000
|
||
|
3 -0.08315532 1.01014224 0.18244300 0.00000000 0.00000000
|
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|
4 0.00148923 -1.34754563 -0.57568072 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.01994953 -0.00113505
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00113505 0.01994954
|
||
|
7 -0.01727220 0.01438147 0.00688928 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.05116846 -0.00291127
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00291127 0.05116846
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|
10 -0.02470144 0.08389743 0.02623312 0.00000000 0.00000000
|
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|
11 0.00000000 0.00000000 0.00000000 0.47792492 -0.02719195
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12 0.00000000 0.00000000 0.00000000 0.02719195 0.47792492
|
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|
13 -0.00486535 0.52467304 0.18759031 0.00000000 0.00000000
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|
14 -0.00062805 -0.00000903 -0.00562596 0.00000000 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 0.00368728 -0.00020979
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17 -0.00062805 -0.00000904 -0.00562597 0.00000000 0.00000000
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||
|
18 0.00000000 0.00000000 0.00000000 0.00020979 0.00368728
|
||
|
19 -0.00382816 0.00699079 -0.00386482 0.00000000 0.00000000
|
||
|
20 0.00099262 -0.00393199 -0.04762149 0.00000000 0.00000000
|
||
|
21 -0.00000000 -0.00000001 -0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 -0.01206303 0.00068634
|
||
|
23 0.00099267 -0.00393177 -0.04762141 0.00000000 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 -0.00068634 -0.01206305
|
||
|
25 -0.00532651 0.01630582 -0.01922186 0.00000000 0.00000000
|
||
|
26 -0.93242975 0.45386350 0.21150385 0.00000000 0.00000000
|
||
|
27 -0.29156391 0.21761469 0.06468815 0.00000000 0.00000000
|
||
|
28 -0.08315532 -1.01014224 0.18244300 0.00000000 0.00000000
|
||
|
29 0.00148923 1.34754563 -0.57568072 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.01994953 -0.00113505
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00113505 0.01994954
|
||
|
32 0.01727220 0.01438147 -0.00688928 0.00000000 0.00000000
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||
|
33 0.00000000 0.00000000 0.00000000 0.05116846 -0.00291127
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00291127 0.05116846
|
||
|
35 0.02470144 0.08389743 -0.02623312 0.00000000 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.47792492 -0.02719195
|
||
|
37 0.00000000 0.00000000 0.00000000 0.02719195 0.47792492
|
||
|
38 0.00486535 0.52467304 -0.18759031 0.00000000 0.00000000
|
||
|
39 -0.00062805 0.00000903 -0.00562596 0.00000000 0.00000000
|
||
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 -0.00368728 0.00020979
|
||
|
42 -0.00062805 0.00000904 -0.00562597 0.00000000 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 -0.00020979 -0.00368728
|
||
|
44 -0.00382816 -0.00699079 -0.00386482 0.00000000 0.00000000
|
||
|
45 0.00099262 0.00393199 -0.04762149 0.00000000 0.00000000
|
||
|
46 -0.00000000 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.01206303 -0.00068634
|
||
|
48 0.00099267 0.00393177 -0.04762141 0.00000000 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00068634 0.01206305
|
||
|
50 -0.00532651 -0.01630582 -0.01922186 0.00000000 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 -0.26828750 -0.51061566 0.00000000 0.00000000 -0.57135398
|
||
|
2 0.30609594 -0.25819611 0.00000000 0.00000000 -0.93146906
|
||
|
3 1.97992415 1.99505717 0.00000000 0.00000000 1.49165129
|
||
|
4 5.44547383 -0.74358010 0.00000000 0.00000000 -0.20257350
|
||
|
5 0.00000000 0.00000000 -0.01050190 -0.00059841 0.00000000
|
||
|
6 0.00000000 0.00000000 -0.00059841 0.01050191 0.00000000
|
||
|
7 0.01032826 0.00015848 0.00000000 0.00000000 -0.00641556
|
||
|
8 0.00000000 0.00000000 0.31475273 0.01793511 0.00000000
|
||
|
9 0.00000000 0.00000000 0.01793510 -0.31475290 0.00000000
|
||
|
10 0.18906775 -0.16224734 0.00000000 0.00000000 0.07393261
|
||
|
11 0.00000000 0.00000000 2.88350357 0.16430652 0.00000000
|
||
|
12 0.00000000 0.00000000 0.16430650 -2.88350397 0.00000000
|
||
|
13 0.92243467 -1.25587152 0.00000000 0.00000000 2.02455277
|
||
|
14 0.00535571 -0.02996120 0.00000000 0.00000000 -0.04141158
|
||
|
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
16 0.00000000 0.00000000 -0.00061751 -0.00003519 0.00000000
|
||
|
17 0.00535571 -0.02996119 0.00000000 0.00000000 -0.04141156
|
||
|
18 0.00000000 0.00000000 -0.00003519 0.00061751 0.00000000
|
||
|
19 0.01659070 -0.03801284 0.00000000 0.00000000 -0.05690327
|
||
|
20 0.07203946 -0.23038733 0.00000000 0.00000000 -0.49211767
|
||
|
21 -0.00000001 0.00000001 0.00000000 0.00000000 0.00000001
|
||
|
22 0.00000000 0.00000000 0.31144512 0.01774664 0.00000000
|
||
|
23 0.07203955 -0.23038743 0.00000000 0.00000000 -0.49211787
|
||
|
24 0.00000000 0.00000000 0.01774663 -0.31144533 0.00000000
|
||
|
25 0.15724171 -0.51598429 0.00000000 0.00000000 -0.19298110
|
||
|
26 0.26828750 -0.51061566 0.00000000 0.00000000 -0.57135398
|
||
|
27 -0.30609594 -0.25819611 0.00000000 0.00000000 -0.93146906
|
||
|
28 -1.97992415 1.99505717 0.00000000 0.00000000 1.49165129
|
||
|
29 -5.44547383 -0.74358010 0.00000000 0.00000000 -0.20257350
|
||
|
30 0.00000000 0.00000000 0.01050190 0.00059841 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00059841 -0.01050191 0.00000000
|
||
|
32 0.01032826 -0.00015848 0.00000000 0.00000000 0.00641556
|
||
|
33 0.00000000 0.00000000 -0.31475273 -0.01793511 0.00000000
|
||
|
34 0.00000000 0.00000000 -0.01793510 0.31475290 0.00000000
|
||
|
35 0.18906775 0.16224734 0.00000000 0.00000000 -0.07393261
|
||
|
36 0.00000000 0.00000000 -2.88350357 -0.16430652 0.00000000
|
||
|
37 0.00000000 0.00000000 -0.16430650 2.88350397 0.00000000
|
||
|
38 0.92243467 1.25587152 0.00000000 0.00000000 -2.02455277
|
||
|
39 -0.00535571 -0.02996120 0.00000000 0.00000000 -0.04141158
|
||
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
41 0.00000000 0.00000000 -0.00061751 -0.00003519 0.00000000
|
||
|
42 -0.00535571 -0.02996119 0.00000000 0.00000000 -0.04141156
|
||
|
43 0.00000000 0.00000000 -0.00003519 0.00061751 0.00000000
|
||
|
44 -0.01659070 -0.03801284 0.00000000 0.00000000 -0.05690327
|
||
|
45 -0.07203946 -0.23038733 0.00000000 0.00000000 -0.49211767
|
||
|
46 0.00000001 0.00000001 0.00000000 0.00000000 0.00000001
|
||
|
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16 17 18 19 20
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39 0.00000000 -0.06775792 0.00000000 0.00000000 -0.12556314
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21 22 23 24 25
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29 2.12963616 0.00000001 0.00000013 0.00000000 0.00000000
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39 0.00806294 -0.00000012 -0.03957429 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 1.16098614 0.06606994
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49 0.00000000 0.00000000 0.00000000 0.06606994 -1.16098614
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50 2.48854337 0.00000009 0.00000075 0.00000000 0.00000000
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26 27 28 29 30
|
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1 0.19603018 0.41617788 0.00000000 0.00000000 -1.38380836
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2 -6.09931321 -2.18172076 0.00000000 0.00000000 -28.53937165
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11 0.00000000 0.00000000 2.00405270 0.11378209 0.00000000
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13 -15.72011973 1.50612278 0.00000000 0.00000000 -8.52703053
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14 0.18876648 0.05319545 0.00000000 0.00000000 0.04075464
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22 0.00000000 0.00000000 1.85630589 0.10539362 0.00000000
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23 3.91831936 0.18530383 0.00000000 0.00000000 1.79159751
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24 0.00000000 0.00000000 0.10539362 -1.85630586 0.00000000
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27 6.09931321 -2.18172076 0.00000000 0.00000000 28.53937165
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28 76.38677033 -1.25396973 0.00000000 0.00000000 36.66763153
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29 -0.11009653 0.19145022 0.00000000 0.00000000 1.08847757
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30 0.00000000 0.00000000 0.06277364 0.00356404 0.00000000
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31 32 33 34 35
|
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39 0.53192512 0.66022790 0.00000000 0.00000000 0.59165055
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||
|
40 -0.00000001 -0.00000000 0.00000000 0.00000000 0.00000196
|
||
|
41 0.00000000 0.00000000 -0.33169420 -0.01878555 0.00000000
|
||
|
42 0.53192520 0.66022794 0.00000000 0.00000000 -0.59165047
|
||
|
43 0.00000000 0.00000000 -0.01878555 0.33169420 0.00000000
|
||
|
44 0.87820470 -0.26215140 0.00000000 0.00000000 0.00000006
|
||
|
45 1.57367685 4.20068786 0.00000000 0.00000000 -0.21764647
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000072
|
||
|
47 0.00000000 0.00000000 0.16398820 0.00928750 0.00000000
|
||
|
48 1.57367684 4.20068783 0.00000000 0.00000000 0.21764670
|
||
|
49 0.00000000 0.00000000 0.00928750 -0.16398821 0.00000000
|
||
|
50 0.78619596 1.35789673 0.00000000 0.00000000 0.00000007
|
||
|
36 37 38 39 40
|
||
|
1 -0.00000005 -0.12503341 0.00000012 0.00000001 0.00000000
|
||
|
2 0.00000002 1.89542685 -0.00000126 -0.00000014 0.00000000
|
||
|
3 0.00000002 0.64630403 -0.00000214 -0.00000024 0.00000000
|
||
|
4 -0.00000000 -0.08747831 0.00000000 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.69181501
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03906181
|
||
|
7 0.00000000 1.00102713 -0.00000002 -0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.47623344
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.02688947
|
||
|
10 0.00000000 -2.16635254 -0.00000056 -0.00000006 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11409963
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00644238
|
||
|
13 0.00000000 -0.73220398 -0.00000044 -0.00000005 0.00000000
|
||
|
14 0.00000169 -0.06728930 0.82021264 -0.00000360 0.00000000
|
||
|
15 -0.68317919 0.00000000 0.00000416 0.94709992 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.61290203
|
||
|
17 -0.00000170 -0.06728930 -0.82021256 0.00000361 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.03460616
|
||
|
19 -0.00000001 -0.52144914 -0.00000002 -0.00000000 0.00000000
|
||
|
20 -0.00000064 -0.14163959 -0.46395914 0.00000206 0.00000000
|
||
|
21 0.25131706 -0.00000000 -0.00000235 -0.53573368 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.37289947
|
||
|
23 0.00000061 -0.14163959 0.46395951 -0.00000202 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.02105495
|
||
|
25 -0.00000001 -1.58710759 0.00000002 0.00000000 0.00000000
|
||
|
26 -0.00000005 -0.12503341 -0.00000012 -0.00000001 0.00000000
|
||
|
27 0.00000002 1.89542685 0.00000126 0.00000014 0.00000000
|
||
|
28 0.00000002 0.64630403 0.00000214 0.00000024 0.00000000
|
||
|
29 -0.00000000 -0.08747831 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.69181501
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03906181
|
||
|
32 -0.00000000 -1.00102713 -0.00000002 -0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.47623344
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02688947
|
||
|
35 -0.00000000 2.16635254 -0.00000056 -0.00000006 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11409963
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00644238
|
||
|
38 -0.00000000 0.73220398 -0.00000044 -0.00000005 0.00000000
|
||
|
39 0.00000169 -0.06728930 -0.82021264 0.00000360 0.00000000
|
||
|
40 -0.68317919 0.00000000 -0.00000416 -0.94709992 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.61290203
|
||
|
42 -0.00000170 -0.06728930 0.82021256 -0.00000361 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.03460616
|
||
|
44 -0.00000001 -0.52144914 0.00000002 0.00000000 0.00000000
|
||
|
45 -0.00000064 -0.14163959 0.46395914 -0.00000206 0.00000000
|
||
|
46 0.25131706 -0.00000000 0.00000235 0.53573368 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37289947
|
||
|
48 0.00000061 -0.14163959 -0.46395951 0.00000202 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02105495
|
||
|
50 -0.00000001 -1.58710759 -0.00000002 -0.00000000 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -3.96078083 -4.74332816
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.03313640 3.97714876
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.58371295 2.00527532
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.74828429 -0.16352519
|
||
|
5 -0.03906181 0.61118749 0.03464449 0.00000000 0.00000000
|
||
|
6 0.69181501 0.03464449 -0.61118750 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.28110492 -0.09635022
|
||
|
8 0.02688947 -3.28223608 -0.18604996 0.00000000 0.00000000
|
||
|
9 -0.47623345 -0.18604996 3.28223613 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.98210699 0.65886202
|
||
|
11 -0.00644238 -0.75736455 -0.04293038 0.00000000 0.00000000
|
||
|
12 0.11409963 -0.04293038 0.75736455 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.87408956 0.38735262
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00412714 -1.76859653
|
||
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
16 0.03460616 -0.99991109 -0.05667887 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00412716 -1.76859653
|
||
|
18 -0.61290202 -0.05667887 0.99991108 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.63586828 -1.28133461
|
||
|
20 0.00000000 0.00000000 0.00000000 0.25579337 -1.40179376
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
22 -0.02105495 -1.02868263 -0.05830975 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.25579336 -1.40179375
|
||
|
24 0.37289947 -0.05830975 1.02868264 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.77509814 -0.89821520
|
||
|
26 0.00000000 0.00000000 0.00000000 3.96078083 -4.74332816
|
||
|
27 0.00000000 0.00000000 0.00000000 20.03313640 3.97714876
|
||
|
28 0.00000000 0.00000000 0.00000000 10.58371295 2.00527532
|
||
|
29 0.00000000 0.00000000 0.00000000 0.74828429 -0.16352519
|
||
|
30 -0.03906181 -0.61118749 -0.03464449 0.00000000 0.00000000
|
||
|
31 0.69181501 -0.03464449 0.61118750 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.28110492 0.09635022
|
||
|
33 0.02688947 3.28223608 0.18604996 0.00000000 0.00000000
|
||
|
34 -0.47623345 0.18604996 -3.28223613 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.98210699 -0.65886202
|
||
|
36 -0.00644238 0.75736455 0.04293038 0.00000000 0.00000000
|
||
|
37 0.11409963 0.04293038 -0.75736455 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.87408956 -0.38735262
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.00412714 -1.76859653
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.03460616 -0.99991109 -0.05667887 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.00412716 -1.76859653
|
||
|
43 0.61290202 -0.05667887 0.99991108 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.63586828 -1.28133461
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.25579337 -1.40179376
|
||
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
|
47 0.02105495 -1.02868263 -0.05830975 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.25579336 -1.40179375
|
||
|
49 -0.37289947 -0.05830975 1.02868264 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.77509814 -0.89821520
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.58529132 -5.98780024 14.50938898
|
||
|
2 0.00000000 0.00000000 -19.21090923 0.28131126 9.67700433
|
||
|
3 0.00000000 0.00000000 -31.54203830 0.34523192 -4.43427672
|
||
|
4 0.00000000 0.00000000 0.35815375 -0.03977339 0.65494150
|
||
|
5 1.11509461 -0.06291642 0.00000000 0.00000000 0.00000000
|
||
|
6 0.06291642 1.11509460 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.41881120 -0.19693425 3.00405666
|
||
|
8 -0.09216435 0.00520014 0.00000000 0.00000000 0.00000000
|
||
|
9 -0.00520014 -0.09216433 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.36532885 1.12977239 6.07045439
|
||
|
11 -0.47756555 0.02694544 0.00000000 0.00000000 0.00000000
|
||
|
12 -0.02694544 -0.47756554 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -6.05686529 0.03326772 -0.26123913
|
||
|
14 0.00000000 0.00000000 1.77799857 -0.51675073 0.84996095
|
||
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
16 1.30490997 -0.07362628 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77799858 -0.51675074 0.84996096
|
||
|
18 0.07362628 1.30490999 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.60288623 1.21257218 3.61789012
|
||
|
20 0.00000000 0.00000000 3.29795901 -0.22286684 1.02580575
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.30981120 0.01748032 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.29795899 -0.22286684 1.02580574
|
||
|
24 -0.01748032 -0.30981119 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35012801 0.10252376 1.86752926
|
||
|
26 0.00000000 0.00000000 -2.58529132 -5.98780024 -14.50938898
|
||
|
27 0.00000000 0.00000000 19.21090923 0.28131126 -9.67700433
|
||
|
28 0.00000000 0.00000000 31.54203830 0.34523192 4.43427672
|
||
|
29 0.00000000 0.00000000 -0.35815375 -0.03977339 -0.65494150
|
||
|
30 -1.11509461 0.06291642 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.06291642 -1.11509460 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.41881120 0.19693425 3.00405666
|
||
|
33 0.09216435 -0.00520014 0.00000000 0.00000000 0.00000000
|
||
|
34 0.00520014 0.09216433 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.36532885 -1.12977239 6.07045439
|
||
|
36 0.47756555 -0.02694544 0.00000000 0.00000000 0.00000000
|
||
|
37 0.02694544 0.47756554 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -6.05686529 -0.03326772 -0.26123913
|
||
|
39 0.00000000 0.00000000 -1.77799857 -0.51675073 -0.84996095
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 1.30490997 -0.07362628 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77799858 -0.51675074 -0.84996096
|
||
|
43 0.07362628 1.30490999 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.60288623 1.21257218 -3.61789012
|
||
|
45 0.00000000 0.00000000 -3.29795901 -0.22286684 -1.02580575
|
||
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
47 -0.30981120 0.01748032 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.29795899 -0.22286684 -1.02580574
|
||
|
49 -0.01748032 -0.30981119 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35012801 0.10252376 -1.86752926
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.59873957
|
||
|
2 -0.08131062
|
||
|
3 -0.03030287
|
||
|
4 0.02922185
|
||
|
5 0.02922200
|
||
|
6 0.02961089
|
||
|
7 0.13055458
|
||
|
8 0.16725764
|
||
|
9 0.16725772
|
||
|
10 0.19427688
|
||
|
11 0.23744657
|
||
|
12 0.34996241
|
||
|
13 0.54271140
|
||
|
14 0.54271551
|
||
|
15 0.57910670
|
||
|
16 0.57910678
|
||
|
17 0.58258060
|
||
|
18 0.65482059
|
||
|
19 0.65482071
|
||
|
20 0.73030279
|
||
|
21 0.78985962
|
||
|
22 0.82291902
|
||
|
23 0.82292174
|
||
|
24 0.83524507
|
||
|
25 0.83524521
|
||
|
26 0.98760044
|
||
|
27 1.44699965
|
||
|
28 1.57773480
|
||
|
29 1.57773489
|
||
|
30 1.97704134
|
||
|
31 2.44100593
|
||
|
32 2.60178374
|
||
|
33 2.99831062
|
||
|
34 2.99831067
|
||
|
35 3.06191595
|
||
|
36 3.06191813
|
||
|
37 3.68534906
|
||
|
38 3.86845218
|
||
|
39 3.86845415
|
||
|
40 3.87433807
|
||
|
41 3.87433811
|
||
|
42 3.97260882
|
||
|
43 3.97260889
|
||
|
44 4.60624768
|
||
|
45 4.99314170
|
||
|
46 5.15676629
|
||
|
47 5.15676632
|
||
|
48 5.18542305
|
||
|
49 5.39764911
|
||
|
50 9.30454221
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -0.7500328127 au
|
||
|
GIC Ensemble energy: -0.6276188933 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.3478166182 au
|
||
|
Kinetic energy state 2: 0.7445625124 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.9001885350 au
|
||
|
Potential energy state 2: -1.8236915927 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.4431361854 au
|
||
|
Hartree energy state 2: 0.6133526872 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.6723353978 au
|
||
|
Exchange energy state 2: -0.2735711172 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0635932121 au
|
||
|
Correlation energy state 2: -0.0463226547 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0631936969 au
|
||
|
c ensemble derivative state 1: -0.0032540886 au
|
||
|
xc ensemble derivative state 1: 0.0599396082 au
|
||
|
|
||
|
x ensemble derivative state 2: -0.0698456649 au
|
||
|
c ensemble derivative state 2: 0.0035966243 au
|
||
|
xc ensemble derivative state 2: -0.0662490407 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.0709390188 au
|
||
|
Individual energy state 2: -0.1376334914 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 0.9333055273 au
|
||
|
|
||
|
x energy contribution : 0.3987642806 au
|
||
|
c energy contribution : 0.0172705573 au
|
||
|
xc energy contribution : 0.4160348379 au
|
||
|
|
||
|
x ensemble derivative : -0.1330393618 au
|
||
|
c ensemble derivative : 0.0068507129 au
|
||
|
xc ensemble derivative : -0.1261886489 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 25.3965369787 eV
|
||
|
|
||
|
x energy contribution : 10.8509287697 eV
|
||
|
c energy contribution : 0.4699558022 eV
|
||
|
xc energy contribution : 11.3208845719 eV
|
||
|
|
||
|
x ensemble derivative : -3.6201854295 eV
|
||
|
c ensemble derivative : 0.1864173928 eV
|
||
|
xc ensemble derivative : -3.4337680367 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 119.785 seconds
|
||
|
|