6336 lines
473 KiB
Plaintext
6336 lines
473 KiB
Plaintext
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 4
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----------------------
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----------------------
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Number of spin-up electron 7
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Number of spin-down electron 7
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Total number of electron 14
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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 = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.1404835100
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Atom n. 2
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Z = 6.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 -1.1404835100
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Atom n. 3
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 3.1400904300
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Atom n. 4
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 -3.1400904300
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------------------
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Nuclear repulsion energy = 24.7465526559
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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 14
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------------------
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s-type shell with K = 8
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Exponents Contraction
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8236.0000000000 0.0005310000
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1235.0000000000 0.0041080000
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280.8000000000 0.0210870000
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79.2700000000 0.0818530000
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25.5900000000 0.2348170000
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8.9970000000 0.4344010000
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3.3190000000 0.3461290000
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0.3643000000 -0.0089830000
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s-type shell with K = 8
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Exponents Contraction
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8236.0000000000 -0.0001130000
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1235.0000000000 -0.0008780000
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280.8000000000 -0.0045400000
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79.2700000000 -0.0181330000
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25.5900000000 -0.0557600000
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8.9970000000 -0.1268950000
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3.3190000000 -0.1703520000
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0.3643000000 0.5986840000
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s-type shell with K = 1
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Exponents Contraction
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0.9059000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1285000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0440200000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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18.7100000000 0.0140310000
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4.1330000000 0.0868660000
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1.2000000000 0.2902160000
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p-type shell with K = 1
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Exponents Contraction
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0.3827000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1209000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0356900000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0970000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3180000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1000000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.7610000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.2680000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 14
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------------------
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s-type shell with K = 8
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Exponents Contraction
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8236.0000000000 0.0005310000
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1235.0000000000 0.0041080000
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280.8000000000 0.0210870000
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79.2700000000 0.0818530000
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25.5900000000 0.2348170000
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8.9970000000 0.4344010000
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3.3190000000 0.3461290000
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0.3643000000 -0.0089830000
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s-type shell with K = 8
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Exponents Contraction
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8236.0000000000 -0.0001130000
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1235.0000000000 -0.0008780000
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280.8000000000 -0.0045400000
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79.2700000000 -0.0181330000
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25.5900000000 -0.0557600000
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8.9970000000 -0.1268950000
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3.3190000000 -0.1703520000
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0.3643000000 0.5986840000
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s-type shell with K = 1
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Exponents Contraction
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0.9059000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1285000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0440200000 1.0000000000
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p-type shell with K = 3
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Exponents Contraction
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18.7100000000 0.0140310000
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4.1330000000 0.0868660000
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1.2000000000 0.2902160000
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p-type shell with K = 1
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Exponents Contraction
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0.3827000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1209000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.0356900000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0970000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.3180000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.1000000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.7610000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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0.2680000000 1.0000000000
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------------------
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Atom n. 3
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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. 4
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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 46
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------------------
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------------------
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Number of basis functions 160
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------------------
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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 6 C 0.000000 0.000000 0.603518
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2 6 C 0.000000 0.000000 -0.603518
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3 1 H 0.000000 0.000000 1.661664
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4 1 H 0.000000 0.000000 -1.661664
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-----------------------------------------------------------------------
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Nuclear repulsion :
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24.7465508621
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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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1-5 S 0.0000 0.0000 1.1405 8.23600000e+03 5.31000000e-04
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1.23500000e+03 4.10800000e-03
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2.80800000e+02 2.10870000e-02
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7.92700000e+01 8.18530000e-02
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2.55900000e+01 2.34817000e-01
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8.99700000e+00 4.34401000e-01
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3.31900000e+00 3.46129000e-01
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3.64300000e-01 -8.98300000e-03
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8.23600000e+03 -1.13000000e-04
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1.23500000e+03 -8.78000000e-04
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2.80800000e+02 -4.54000000e-03
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7.92700000e+01 -1.81330000e-02
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2.55900000e+01 -5.57600000e-02
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8.99700000e+00 -1.26895000e-01
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3.31900000e+00 -1.70352000e-01
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3.64300000e-01 5.98684000e-01
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9.05900000e-01 1.00000000e+00
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1.28500000e-01 1.00000000e+00
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4.40200000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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6-17 P 0.0000 0.0000 1.1405 1.87100000e+01 1.40310000e-02
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4.13300000e+00 8.68660000e-02
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1.20000000e+00 2.90216000e-01
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3.82700000e-01 1.00000000e+00
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1.20900000e-01 1.00000000e+00
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3.56900000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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18-35 D 0.0000 0.0000 1.1405 1.09700000e+00 1.00000000e+00
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3.18000000e-01 1.00000000e+00
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1.00000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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36-55 F 0.0000 0.0000 1.1405 7.61000000e-01 1.00000000e+00
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2.68000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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56-60 S 0.0000 0.0000 -1.1405 8.23600000e+03 5.31000000e-04
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1.23500000e+03 4.10800000e-03
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2.80800000e+02 2.10870000e-02
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7.92700000e+01 8.18530000e-02
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2.55900000e+01 2.34817000e-01
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8.99700000e+00 4.34401000e-01
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3.31900000e+00 3.46129000e-01
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3.64300000e-01 -8.98300000e-03
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8.23600000e+03 -1.13000000e-04
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1.23500000e+03 -8.78000000e-04
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2.80800000e+02 -4.54000000e-03
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7.92700000e+01 -1.81330000e-02
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2.55900000e+01 -5.57600000e-02
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8.99700000e+00 -1.26895000e-01
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3.31900000e+00 -1.70352000e-01
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3.64300000e-01 5.98684000e-01
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9.05900000e-01 1.00000000e+00
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1.28500000e-01 1.00000000e+00
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4.40200000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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61-72 P 0.0000 0.0000 -1.1405 1.87100000e+01 1.40310000e-02
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4.13300000e+00 8.68660000e-02
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1.20000000e+00 2.90216000e-01
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3.82700000e-01 1.00000000e+00
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1.20900000e-01 1.00000000e+00
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3.56900000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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73-90 D 0.0000 0.0000 -1.1405 1.09700000e+00 1.00000000e+00
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3.18000000e-01 1.00000000e+00
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1.00000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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91-110F 0.0000 0.0000 -1.1405 7.61000000e-01 1.00000000e+00
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2.68000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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111-114S 0.0000 0.0000 3.1401 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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115-123P 0.0000 0.0000 3.1401 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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124-135D 0.0000 0.0000 3.1401 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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136-139S 0.0000 0.0000 -3.1401 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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140-148P 0.0000 0.0000 -3.1401 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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|
-----------------------------------------------------------------------
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149-160D 0.0000 0.0000 -3.1401 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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|
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-----------------------------------------------------------------------
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1073 significant shell pairs computed in 0.327559 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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5
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|
8
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|
11
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|
14
|
|
17
|
|
23
|
|
29
|
|
35
|
|
45
|
|
55
|
|
56
|
|
57
|
|
58
|
|
59
|
|
60
|
|
63
|
|
66
|
|
69
|
|
72
|
|
78
|
|
84
|
|
90
|
|
100
|
|
110
|
|
111
|
|
112
|
|
113
|
|
114
|
|
117
|
|
120
|
|
123
|
|
129
|
|
135
|
|
136
|
|
137
|
|
138
|
|
139
|
|
142
|
|
145
|
|
148
|
|
154
|
|
Computed ERIs in 74.373776 seconds
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|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 33.438 seconds
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|
|
|
Eigenvalue 1 is very small in Lowdin orthogonalization = 3.0307232925702400E-007
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Eigenvalue 2 is very small in Lowdin orthogonalization = 3.2097561717951528E-007
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|
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************************************************
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| Restricted Hartree-Fock calculation |
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************************************************
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----------------------------------------------------
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| RHF calculation |
|
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----------------------------------------------------
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| # | HF energy | Conv | HL Gap |
|
|
----------------------------------------------------
|
|
| 1 | -47.2009841466 | 1.449079 | 0.000000 |
|
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| 2 | -91.7638263420 | 1.383516 | 0.252487 |
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|
| 3 | -76.0523003742 | 0.245319 | 0.205609 |
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| 4 | -76.5783350739 | 0.237979 | 0.205339 |
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|
| 5 | -76.6889719827 | 0.238282 | 0.180900 |
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|
| 6 | -77.2953250850 | 0.241130 | 0.241203 |
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|
| 7 | -78.0911250066 | 0.177450 | 0.438419 |
|
|
| 8 | -76.8452324486 | 0.006319 | 0.440330 |
|
|
| 9 | -76.8451950904 | 0.000876 | 0.439594 |
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|
| 10 | -76.8510295126 | 0.000082 | 0.439624 |
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|
| 11 | -76.8503757752 | 0.000015 | 0.439608 |
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|
| 12 | -76.8504168277 | 0.000002 | 0.439609 |
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|
| 13 | -76.8504144186 | 0.000000 | 0.439608 |
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| 14 | -76.8504153826 | 0.000000 | 0.439608 |
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----------------------------------------------------
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|
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|
-----------------------------------------
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Summary
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-----------------------------------------
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|
One-electron energy = -151.6183791312
|
|
Kinetic energy = 76.6867996503
|
|
Potential energy = -228.3051787815
|
|
-----------------------------------------
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|
Two-electron energy = 50.0214110927
|
|
Coulomb energy = 61.0022774723
|
|
Exchange energy = -10.9808663796
|
|
-----------------------------------------
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Electronic energy = -101.5969680385
|
|
Nuclear repulsion = 24.7465526559
|
|
Hartree-Fock energy = -76.8504153826
|
|
-----------------------------------------
|
|
HF HOMO energy (eV) = -11.161904
|
|
HF LUMO energy (eV) = 0.800452
|
|
HF HOMO-LUMO gap (eV) = 11.962356
|
|
-----------------------------------------
|
|
|
|
---------------------------------------
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|
MO coefficients
|
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---------------------------------------
|
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1 2 3 4 5
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|
1 -0.70629509 -0.70692174 0.01354635 0.00622625 0.00041277
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2 -0.00101979 -0.00069291 -0.68076352 -0.45090939 0.01856030
|
|
3 -0.03669579 -0.03680884 -0.09243009 -0.05909264 -0.00201445
|
|
4 0.18004314 0.26983061 -0.33316954 -1.29750458 0.37559348
|
|
5 -0.00251599 -0.01119620 -0.00653788 -0.03899925 -0.00455711
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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16 17 18 19 20
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---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
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1 -11.24420825
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2 -11.24048548
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3 -1.02976635
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9 0.03230527
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54 1.01009050
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55 1.01009050
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56 1.01805724
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61 1.05242325
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62 1.14012322
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63 1.14012322
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64 1.18502346
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85 1.92211053
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87 1.97554130
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88 2.03258985
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89 2.03258985
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90 2.08542765
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91 2.08915770
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92 2.08915770
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93 2.19264038
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94 2.34745301
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95 2.41171119
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96 2.41171119
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97 2.90998787
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98 3.05312357
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99 3.13980182
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100 3.13980182
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102 3.17140813
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103 3.26339357
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104 3.34744700
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105 3.34998718
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106 3.34998718
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107 3.36190712
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108 3.36190712
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109 3.44173905
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110 3.44173905
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111 3.52503195
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112 3.52503195
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113 3.56636893
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114 3.57194711
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115 3.57194711
|
|
116 3.69653155
|
|
117 3.69653155
|
|
118 3.73523889
|
|
119 3.82084888
|
|
120 3.82084888
|
|
121 3.83193747
|
|
122 4.03401799
|
|
123 4.03401799
|
|
124 4.11192987
|
|
125 4.11192987
|
|
126 4.17051617
|
|
127 4.17051617
|
|
128 4.18280662
|
|
129 4.19569519
|
|
130 4.67594482
|
|
131 4.67785658
|
|
132 4.67785658
|
|
133 4.83408507
|
|
134 4.83408507
|
|
135 4.94344205
|
|
136 5.06433578
|
|
137 5.06433578
|
|
138 5.10723491
|
|
139 5.10723491
|
|
140 5.60474419
|
|
141 5.78320770
|
|
142 5.89973550
|
|
143 5.89973550
|
|
144 6.15841029
|
|
145 6.19917109
|
|
146 6.83208662
|
|
147 6.83208662
|
|
148 7.18655181
|
|
149 7.62307685
|
|
150 7.62307685
|
|
151 8.39067109
|
|
152 8.48682952
|
|
153 9.31237922
|
|
154 9.48977787
|
|
155 9.65259228
|
|
156 9.90773476
|
|
157 9.90773476
|
|
158 11.57156032
|
|
159 35.19922002
|
|
160 36.75675591
|
|
|
|
Total CPU time for RHF = 12.714 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 365.833 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -305.970491 | 10.865038 | 0.578172 | -299.688626 |
|
|
| 2 | -305.869189 | 11.224296 | 0.802202 | -296.865033 |
|
|
| 3 | -28.021370 | 3.151312 | 0.802220 | -25.493325 |
|
|
| 4 | -20.954420 | 1.021031 | 0.906801 | -20.028548 |
|
|
| 5 | -18.581914 | 0.692389 | 0.921417 | -17.943935 |
|
|
| 6 | -11.161904 | -0.433390 | 0.934149 | -11.566755 |
|
|
| 7 | -11.161904 | -0.433390 | 0.934149 | -11.566755 |
|
|
| 8 | 0.800452 | -0.090736 | 0.996617 | 0.710023 |
|
|
| 9 | 0.879071 | -0.059838 | 0.997760 | 0.819367 |
|
|
| 10 | 2.504761 | -0.164501 | 0.994002 | 2.341246 |
|
|
| 11 | 2.504761 | -0.164501 | 0.994002 | 2.341246 |
|
|
| 12 | 2.519591 | -0.221102 | 0.991238 | 2.300426 |
|
|
| 13 | 2.519591 | -0.221102 | 0.991238 | 2.300426 |
|
|
| 14 | 2.796855 | -0.156260 | 0.994295 | 2.641486 |
|
|
| 15 | 2.981381 | -0.198212 | 0.993015 | 2.784554 |
|
|
| 16 | 3.598460 | -0.240152 | 0.991625 | 3.360320 |
|
|
| 17 | 5.163237 | -0.965725 | 0.964015 | 4.232263 |
|
|
| 18 | 5.163237 | -0.965725 | 0.964015 | 4.232263 |
|
|
| 19 | 5.243262 | -0.171653 | 0.993718 | 5.072688 |
|
|
| 20 | 6.928930 | -0.575798 | 0.981167 | 6.363976 |
|
|
| 21 | 7.232764 | -0.601517 | 0.979735 | 6.643436 |
|
|
| 22 | 7.534578 | -0.340152 | 0.987791 | 7.198579 |
|
|
| 23 | 7.534578 | -0.340152 | 0.987791 | 7.198579 |
|
|
| 24 | 8.174237 | -0.485212 | 0.983409 | 7.697075 |
|
|
| 25 | 8.174237 | -0.485212 | 0.983409 | 7.697075 |
|
|
| 26 | 9.055161 | -0.371221 | 0.987504 | 8.688579 |
|
|
| 27 | 10.100943 | -0.798020 | 0.973339 | 9.324199 |
|
|
| 28 | 10.159928 | -0.276822 | 0.989624 | 9.885978 |
|
|
| 29 | 10.159928 | -0.276822 | 0.989624 | 9.885978 |
|
|
| 30 | 10.684618 | -0.410206 | 0.985079 | 10.280533 |
|
|
| 31 | 10.873940 | -0.403985 | 0.983610 | 10.476576 |
|
|
| 32 | 10.873940 | -0.403985 | 0.983610 | 10.476576 |
|
|
| 33 | 11.310548 | -1.008615 | 0.962713 | 10.339541 |
|
|
| 34 | 11.310548 | -1.008615 | 0.962713 | 10.339541 |
|
|
| 35 | 11.693619 | -0.807956 | 0.970262 | 10.909689 |
|
|
| 36 | 11.693619 | -0.807956 | 0.970262 | 10.909689 |
|
|
| 37 | 12.488446 | -0.406990 | 0.984938 | 12.087586 |
|
|
| 38 | 15.024176 | -0.911830 | 0.957465 | 14.151132 |
|
|
| 39 | 15.635241 | -1.265152 | 0.945350 | 14.439229 |
|
|
| 40 | 15.778859 | -0.744904 | 0.949073 | 15.071890 |
|
|
| 41 | 15.778859 | -0.744904 | 0.949073 | 15.071890 |
|
|
| 42 | 18.771873 | -0.782327 | 0.933000 | 18.041962 |
|
|
| 43 | 19.261960 | -0.773819 | 0.936266 | 18.537459 |
|
|
| 44 | 21.732108 | -0.764234 | 0.813359 | 21.110512 |
|
|
| 45 | 21.901954 | -1.280963 | 0.762313 | 20.925459 |
|
|
| 46 | 21.901954 | -1.280963 | 0.762313 | 20.925459 |
|
|
| 47 | 23.096323 | -0.883971 | 0.833170 | 22.359826 |
|
|
| 48 | 23.096323 | -0.883971 | 0.833170 | 22.359826 |
|
|
| 49 | 24.245098 | -1.148213 | 0.505622 | 23.664536 |
|
|
| 50 | 24.245098 | -1.148213 | 0.505622 | 23.664536 |
|
|
| 51 | 24.314670 | -1.158081 | 0.747166 | 23.449392 |
|
|
| 52 | 24.314670 | -1.158081 | 0.747166 | 23.449392 |
|
|
| 53 | 24.631433 | -0.817551 | 0.854921 | 23.932492 |
|
|
| 54 | 27.485963 | -1.440929 | 0.459485 | 26.823878 |
|
|
| 55 | 27.485963 | -1.440929 | 0.459485 | 26.823878 |
|
|
| 56 | 27.702749 | -1.605345 | 0.776289 | 26.456537 |
|
|
| 57 | 27.964005 | -1.094256 | 0.769965 | 27.121466 |
|
|
| 58 | 27.964005 | -1.094256 | 0.769965 | 27.121466 |
|
|
| 59 | 28.134576 | -1.614177 | 0.609903 | 27.150085 |
|
|
| 60 | 28.637895 | -3.553565 | 0.065585 | 28.404836 |
|
|
| 61 | 28.637895 | -3.553565 | 0.065585 | 28.404836 |
|
|
| 62 | 31.024333 | -0.749779 | 0.107716 | 30.943570 |
|
|
| 63 | 31.024333 | -0.749779 | 0.107716 | 30.943570 |
|
|
| 64 | 32.246131 | -2.009597 | 0.228579 | 31.786778 |
|
|
| 65 | 32.551274 | -3.002075 | 0.116802 | 32.200626 |
|
|
| 66 | 32.551274 | -3.002075 | 0.116802 | 32.200626 |
|
|
| 67 | 32.848016 | -1.484253 | 0.545900 | 32.037762 |
|
|
| 68 | 32.848016 | -1.484253 | 0.545900 | 32.037762 |
|
|
| 69 | 33.120668 | -1.774981 | 0.335326 | 32.525471 |
|
|
| 70 | 35.250124 | -1.286083 | 0.323412 | 34.834190 |
|
|
| 71 | 35.250124 | -1.286083 | 0.323412 | 34.834189 |
|
|
| 72 | 35.284191 | -0.910826 | 0.763386 | 34.588879 |
|
|
| 73 | 35.284191 | -0.910826 | 0.763386 | 34.588879 |
|
|
| 74 | 36.618418 | -0.902644 | 0.544454 | 36.126969 |
|
|
| 75 | 38.398369 | -0.885090 | 0.557890 | 37.904587 |
|
|
| 76 | 41.429163 | -1.932441 | 0.496490 | 40.469726 |
|
|
| 77 | 41.862701 | -1.336150 | 0.108045 | 41.718336 |
|
|
| 78 | 43.638992 | -2.177475 | 0.379515 | 42.812607 |
|
|
| 79 | 43.638992 | -2.177475 | 0.379515 | 42.812607 |
|
|
| 80 | 44.606275 | -1.744172 | 0.383725 | 43.936993 |
|
|
| 81 | 44.606275 | -1.744172 | 0.383725 | 43.936993 |
|
|
| 82 | 47.411500 | -2.033363 | 0.171685 | 47.062402 |
|
|
| 83 | 52.007975 | -2.690907 | 0.128120 | 51.663217 |
|
|
| 84 | 52.007975 | -2.690907 | 0.128120 | 51.663217 |
|
|
| 85 | 52.303292 | -1.545331 | 0.118291 | 52.120493 |
|
|
| 86 | 52.303292 | -1.545331 | 0.118291 | 52.120493 |
|
|
| 87 | 53.757217 | -1.845490 | 0.185194 | 53.415443 |
|
|
| 88 | 55.309587 | -1.372123 | 0.095577 | 55.178444 |
|
|
| 89 | 55.309587 | -1.372123 | 0.095577 | 55.178444 |
|
|
| 90 | 56.747377 | -1.809278 | 0.109545 | 56.549179 |
|
|
| 91 | 56.848877 | -1.285748 | 0.306730 | 56.454499 |
|
|
| 92 | 56.848877 | -1.285748 | 0.306730 | 56.454499 |
|
|
| 93 | 59.664784 | -1.580378 | 0.142994 | 59.438799 |
|
|
| 94 | 63.877450 | -2.400117 | 0.155353 | 63.504585 |
|
|
| 95 | 65.626004 | -2.619055 | 0.145337 | 65.245358 |
|
|
| 96 | 65.626004 | -2.619055 | 0.145337 | 65.245358 |
|
|
| 97 | 79.184803 | -1.308966 | 0.178199 | 78.951547 |
|
|
| 98 | 83.079724 | -2.092689 | 0.160305 | 82.744255 |
|
|
| 99 | 85.438359 | -3.027994 | 0.080389 | 85.194940 |
|
|
| 100 | 85.438359 | -3.027994 | 0.080389 | 85.194940 |
|
|
| 101 | 86.298411 | 1.073707 | 0.067615 | 86.371009 |
|
|
| 102 | 86.298411 | 1.073707 | 0.067615 | 86.371009 |
|
|
| 103 | 88.801462 | -3.236443 | 0.052150 | 88.632682 |
|
|
| 104 | 91.088673 | -1.839818 | 0.126362 | 90.856190 |
|
|
| 105 | 91.157794 | -3.401212 | 0.144702 | 90.665631 |
|
|
| 106 | 91.157794 | -3.401212 | 0.144702 | 90.665631 |
|
|
| 107 | 91.482152 | -1.898390 | 0.458275 | 90.612167 |
|
|
| 108 | 91.482152 | -1.898390 | 0.458275 | 90.612167 |
|
|
| 109 | 93.654490 | -1.478005 | 0.139294 | 93.448612 |
|
|
| 110 | 93.654490 | -1.478005 | 0.139294 | 93.448612 |
|
|
| 111 | 95.921005 | -3.089724 | 0.158399 | 95.431595 |
|
|
| 112 | 95.921005 | -3.089724 | 0.158399 | 95.431595 |
|
|
| 113 | 97.045842 | -1.076711 | 0.121380 | 96.915151 |
|
|
| 114 | 97.197632 | -2.861223 | 0.124091 | 96.842579 |
|
|
| 115 | 97.197632 | -2.861223 | 0.124091 | 96.842579 |
|
|
| 116 | 100.587747 | -0.874980 | 0.129905 | 100.474082 |
|
|
| 117 | 100.587747 | -0.874980 | 0.129905 | 100.474082 |
|
|
| 118 | 101.641027 | -3.180847 | 0.149172 | 101.166534 |
|
|
| 119 | 103.970594 | -1.180971 | 0.109202 | 103.841629 |
|
|
| 120 | 103.970594 | -1.180971 | 0.109202 | 103.841629 |
|
|
| 121 | 104.272330 | -3.137692 | 0.086741 | 104.000163 |
|
|
| 122 | 109.771221 | -6.425260 | 0.053030 | 109.430492 |
|
|
| 123 | 109.771221 | -6.425260 | 0.053030 | 109.430492 |
|
|
| 124 | 111.891311 | -14.202131 | 0.014031 | 111.692045 |
|
|
| 125 | 111.891311 | -14.202131 | 0.014031 | 111.692045 |
|
|
| 126 | 113.485525 | -1.740155 | 0.149478 | 113.225411 |
|
|
| 127 | 113.485525 | -1.740155 | 0.149478 | 113.225411 |
|
|
| 128 | 113.819966 | -2.728648 | 0.139803 | 113.438494 |
|
|
| 129 | 114.170681 | -1.128455 | 0.195973 | 113.949535 |
|
|
| 130 | 127.238939 | -7.602334 | 0.030489 | 127.007151 |
|
|
| 131 | 127.290961 | -2.829421 | 0.130961 | 126.920416 |
|
|
| 132 | 127.290961 | -2.829421 | 0.130961 | 126.920416 |
|
|
| 133 | 131.542155 | -3.071369 | 0.126539 | 131.153506 |
|
|
| 134 | 131.542155 | -3.071369 | 0.126539 | 131.153506 |
|
|
| 135 | 134.517910 | -5.639190 | 0.068331 | 134.132578 |
|
|
| 136 | 137.807596 | -2.660470 | 0.138429 | 137.439310 |
|
|
| 137 | 137.807596 | -2.660470 | 0.138429 | 137.439310 |
|
|
| 138 | 138.974941 | -3.051466 | 0.211849 | 138.328489 |
|
|
| 139 | 138.974941 | -3.051466 | 0.211849 | 138.328489 |
|
|
| 140 | 152.512858 | -3.821558 | 0.049895 | 152.322180 |
|
|
| 141 | 157.369097 | -1.136117 | 0.163393 | 157.183463 |
|
|
| 142 | 160.539980 | -3.398688 | 0.046265 | 160.382740 |
|
|
| 143 | 160.539980 | -3.398688 | 0.046265 | 160.382740 |
|
|
| 144 | 167.578880 | -2.328467 | 0.114148 | 167.313090 |
|
|
| 145 | 168.688038 | -1.278240 | 0.076248 | 168.590574 |
|
|
| 146 | 185.910546 | -7.301998 | 0.034353 | 185.659702 |
|
|
| 147 | 185.910546 | -7.301998 | 0.034353 | 185.659702 |
|
|
| 148 | 195.556036 | 0.557788 | 0.050245 | 195.584061 |
|
|
| 149 | 207.434487 | -0.662681 | 0.272829 | 207.253688 |
|
|
| 150 | 207.434487 | -0.662681 | 0.272829 | 207.253688 |
|
|
| 151 | 228.321790 | 0.120596 | 0.174131 | 228.342790 |
|
|
| 152 | 230.938394 | -1.606640 | 0.080532 | 230.809008 |
|
|
| 153 | 253.402746 | -2.695449 | 0.256989 | 252.710044 |
|
|
| 154 | 258.230009 | -1.125834 | 0.149122 | 258.062122 |
|
|
| 155 | 262.660415 | -2.608461 | 0.074633 | 262.465737 |
|
|
| 156 | 269.603195 | 4.348773 | 0.030945 | 269.737767 |
|
|
| 157 | 269.603195 | 4.348773 | 0.030945 | 269.737767 |
|
|
| 158 | 314.878195 | -7.092739 | 0.045479 | 314.555621 |
|
|
| 159 | 957.819563 | -6.398271 | 0.880708 | 952.184555 |
|
|
| 160 | 1000.202274 | -9.038341 | 0.153704 | 998.813047 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -11.566755
|
|
G0W0 LUMO energy (eV): 0.710023
|
|
G0W0 HOMO-LUMO gap (eV): 12.276779
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.4612267758
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.4612267758
|
|
Tr@RPA@G0W0 total energy = -77.3116421585
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.270790 | 7.368579 |
|
|
| 2 | 0.284567 | 7.743470 |
|
|
| 3 | 0.284567 | 7.743470 |
|
|
| 4 | 0.311578 | 8.478458 |
|
|
| 5 | 0.311578 | 8.478459 |
|
|
| 6 | 0.329736 | 8.972565 |
|
|
| 7 | 0.329736 | 8.972566 |
|
|
| 8 | 0.350254 | 9.530892 |
|
|
| 9 | 0.350254 | 9.530892 |
|
|
| 10 | 0.351682 | 9.569764 |
|
|
| 11 | 0.362353 | 9.860138 |
|
|
| 12 | 0.363433 | 9.889505 |
|
|
| 13 | 0.363433 | 9.889505 |
|
|
| 14 | 0.365736 | 9.952189 |
|
|
| 15 | 0.396189 | 10.780844 |
|
|
| 16 | 0.396769 | 10.796623 |
|
|
| 17 | 0.396769 | 10.796623 |
|
|
| 18 | 0.399214 | 10.863156 |
|
|
| 19 | 0.399214 | 10.863156 |
|
|
| 20 | 0.408795 | 11.123868 |
|
|
| 21 | 0.408795 | 11.123869 |
|
|
| 22 | 0.441115 | 12.003343 |
|
|
| 23 | 0.448049 | 12.192046 |
|
|
| 24 | 0.448049 | 12.192047 |
|
|
| 25 | 0.475146 | 12.929368 |
|
|
| 26 | 0.475146 | 12.929368 |
|
|
| 27 | 0.478479 | 13.020075 |
|
|
| 28 | 0.478479 | 13.020075 |
|
|
| 29 | 0.500113 | 13.608764 |
|
|
| 30 | 0.500113 | 13.608764 |
|
|
| 31 | 0.500863 | 13.629166 |
|
|
| 32 | 0.500863 | 13.629166 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 7.368579 eV
|
|
--------------------------------
|
|
6 -> 12 = 0.293530
|
|
6 -> 18 = -0.392791
|
|
6 -> 34 = 0.092057
|
|
7 -> 13 = -0.293530
|
|
7 -> 17 = -0.392791
|
|
7 -> 33 = 0.092057
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 7.743470 eV
|
|
--------------------------------
|
|
6 -> 13 = 0.306539
|
|
6 -> 17 = 0.374288
|
|
6 -> 18 = 0.075037
|
|
6 -> 33 = -0.073880
|
|
7 -> 12 = -0.306539
|
|
7 -> 17 = -0.075037
|
|
7 -> 18 = 0.374288
|
|
7 -> 34 = -0.073880
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 7.743470 eV
|
|
--------------------------------
|
|
6 -> 12 = 0.306539
|
|
6 -> 17 = 0.075037
|
|
6 -> 18 = -0.374288
|
|
6 -> 34 = 0.073880
|
|
7 -> 13 = 0.306539
|
|
7 -> 17 = 0.374288
|
|
7 -> 18 = 0.075037
|
|
7 -> 33 = -0.073880
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 8.478458 eV
|
|
--------------------------------
|
|
7 -> 8 = -0.630992
|
|
7 -> 14 = 0.137145
|
|
7 -> 16 = -0.277839
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 8.478459 eV
|
|
--------------------------------
|
|
6 -> 8 = -0.630992
|
|
6 -> 14 = 0.137145
|
|
6 -> 16 = -0.277839
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 8.972565 eV
|
|
--------------------------------
|
|
7 -> 9 = -0.596137
|
|
7 -> 15 = -0.352130
|
|
7 -> 20 = -0.135410
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 8.972566 eV
|
|
--------------------------------
|
|
6 -> 9 = 0.596137
|
|
6 -> 15 = 0.352130
|
|
6 -> 20 = 0.135410
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 9.530892 eV
|
|
--------------------------------
|
|
6 -> 10 = -0.395582
|
|
6 -> 11 = 0.293342
|
|
7 -> 10 = 0.293343
|
|
7 -> 11 = 0.395582
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 9.530892 eV
|
|
--------------------------------
|
|
6 -> 10 = 0.293342
|
|
6 -> 11 = 0.395581
|
|
7 -> 10 = 0.395582
|
|
7 -> 11 = -0.293342
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 9.569764 eV
|
|
--------------------------------
|
|
6 -> 11 = 0.491839
|
|
7 -> 10 = -0.491838
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 12.276779 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 7.368579 7.053010 -0.315568 1.025609
|
|
2 7.743470 7.458043 -0.285426 1.025491
|
|
3 7.743470 7.458043 -0.285426 1.025491
|
|
4 8.478458 8.457168 -0.021291 1.002577
|
|
5 8.478459 8.457168 -0.021291 1.002577
|
|
6 8.972565 8.952403 -0.020162 1.002032
|
|
7 8.972566 8.952404 -0.020162 1.002032
|
|
8 9.530892 9.496186 -0.034706 1.004342
|
|
9 9.530892 9.496186 -0.034706 1.004342
|
|
10 9.569764 9.536498 -0.033266 1.004133
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.265171 | 7.215660 |
|
|
| 2 | 0.283016 | 7.701261 |
|
|
| 3 | 0.283016 | 7.701261 |
|
|
| 4 | 0.300049 | 8.164741 |
|
|
| 5 | 0.308698 | 8.400108 |
|
|
| 6 | 0.308698 | 8.400108 |
|
|
| 7 | 0.328038 | 8.926370 |
|
|
| 8 | 0.328038 | 8.926370 |
|
|
| 9 | 0.345737 | 9.407991 |
|
|
| 10 | 0.351675 | 9.569566 |
|
|
| 11 | 0.351675 | 9.569566 |
|
|
| 12 | 0.357398 | 9.725290 |
|
|
| 13 | 0.360634 | 9.813361 |
|
|
| 14 | 0.360634 | 9.813361 |
|
|
| 15 | 0.393492 | 10.707450 |
|
|
| 16 | 0.397092 | 10.805436 |
|
|
| 17 | 0.397092 | 10.805436 |
|
|
| 18 | 0.397643 | 10.820421 |
|
|
| 19 | 0.397643 | 10.820421 |
|
|
| 20 | 0.402001 | 10.939002 |
|
|
| 21 | 0.407874 | 11.098815 |
|
|
| 22 | 0.407874 | 11.098815 |
|
|
| 23 | 0.443168 | 12.059203 |
|
|
| 24 | 0.443168 | 12.059203 |
|
|
| 25 | 0.471069 | 12.818448 |
|
|
| 26 | 0.471069 | 12.818448 |
|
|
| 27 | 0.476943 | 12.978278 |
|
|
| 28 | 0.476943 | 12.978278 |
|
|
| 29 | 0.483813 | 13.165228 |
|
|
| 30 | 0.483813 | 13.165228 |
|
|
| 31 | 0.500012 | 13.606026 |
|
|
| 32 | 0.500012 | 13.606026 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 7.215660 eV
|
|
--------------------------------
|
|
6 -> 13 = 0.299369
|
|
6 -> 17 = 0.391910
|
|
6 -> 33 = -0.081912
|
|
7 -> 12 = 0.299369
|
|
7 -> 18 = -0.391910
|
|
7 -> 34 = 0.081912
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 7.701261 eV
|
|
--------------------------------
|
|
6 -> 12 = -0.313158
|
|
6 -> 18 = 0.376428
|
|
7 -> 13 = -0.313158
|
|
7 -> 17 = -0.376428
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 7.701261 eV
|
|
--------------------------------
|
|
6 -> 13 = -0.313158
|
|
6 -> 17 = -0.376428
|
|
7 -> 12 = 0.313158
|
|
7 -> 18 = -0.376428
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 8.164741 eV
|
|
--------------------------------
|
|
6 -> 12 = -0.338192
|
|
6 -> 18 = 0.367135
|
|
7 -> 13 = 0.338192
|
|
7 -> 17 = 0.367135
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 8.400108 eV
|
|
--------------------------------
|
|
7 -> 8 = 0.617345
|
|
7 -> 14 = -0.161125
|
|
7 -> 16 = 0.288303
|
|
7 -> 26 = -0.075544
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 8.400108 eV
|
|
--------------------------------
|
|
6 -> 8 = -0.617345
|
|
6 -> 14 = 0.161125
|
|
6 -> 16 = -0.288303
|
|
6 -> 26 = 0.075544
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 8.926370 eV
|
|
--------------------------------
|
|
7 -> 9 = 0.589453
|
|
7 -> 15 = 0.359494
|
|
7 -> 20 = 0.145586
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 8.926370 eV
|
|
--------------------------------
|
|
6 -> 9 = -0.589453
|
|
6 -> 15 = -0.359494
|
|
6 -> 20 = -0.145586
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 9.407991 eV
|
|
--------------------------------
|
|
6 -> 10 = -0.491038
|
|
6 -> 35 = 0.072900
|
|
7 -> 11 = -0.491038
|
|
7 -> 36 = 0.072901
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 9.569566 eV
|
|
--------------------------------
|
|
6 -> 11 = -0.492985
|
|
7 -> 10 = -0.492986
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 12.276779 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 7.215660 6.481718 -0.733943 1.056432
|
|
2 7.701261 7.080567 -0.620693 1.052911
|
|
3 7.701261 7.080567 -0.620693 1.052911
|
|
4 8.164741 7.655735 -0.509006 1.049060
|
|
5 8.400108 8.346843 -0.053265 1.005867
|
|
6 8.400108 8.346843 -0.053265 1.005867
|
|
7 8.926370 8.880240 -0.046130 1.004129
|
|
8 8.926370 8.880240 -0.046130 1.004129
|
|
9 9.407991 9.320336 -0.087655 1.010264
|
|
10 9.569566 9.497555 -0.072011 1.009183
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.3400676520
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.0816350978
|
|
Tr@BSE@G0W0 correlation energy = -0.4217027498
|
|
Tr@BSE@G0W0 total energy = -77.2721181324
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 1417.919 seconds
|
|
|
|
Total CPU time for QuAcK = 1836.156 seconds
|
|
|