2607 lines
185 KiB
Plaintext
2607 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000100 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.479132 seconds
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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 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 4.8188016199
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------------------
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Nuclear repulsion energy = 0.2075204748
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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 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.100 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.8493310353 | -0.4273284975 | 1.000000 |
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| 2 | -0.8900189831 | -0.4147384867 | 0.055899 |
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| 3 | -0.9342738461 | -0.4676478041 | 0.069671 |
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| 4 | -0.9775911075 | -0.5398694926 | 0.050918 |
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| 5 | -0.9952788746 | -0.5852306762 | 0.025220 |
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| 6 | -0.9995362113 | -0.6062831247 | 0.010768 |
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| 7 | -1.0003749625 | -0.6155007825 | 0.004422 |
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| 8 | -1.0005303470 | -0.6195179745 | 0.001846 |
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| 9 | -1.0005586575 | -0.6212661101 | 0.000772 |
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| 10 | -1.0005637991 | -0.6220245749 | 0.000336 |
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| 11 | -1.0005647333 | -0.6223525711 | 0.000146 |
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| 12 | -1.0005649032 | -0.6224940040 | 0.000063 |
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| 13 | -1.0005649341 | -0.6225548498 | 0.000027 |
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| 14 | -1.0005649398 | -0.6225809796 | 0.000012 |
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| 15 | -1.0005649408 | -0.6225921858 | 0.000005 |
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| 16 | -1.0005649410 | -0.6225969868 | 0.000002 |
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| 17 | -1.0005649410 | -0.6225990421 | 0.000001 |
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| 18 | -1.0005649410 | -0.6225999215 | 0.000000 |
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| 19 | -1.0005649410 | -0.6226002975 | 0.000000 |
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| 20 | -1.0005649410 | -0.6226004583 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.4166578151 au
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One-electron a energy: -0.7083289075 au
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One-electron b energy: -0.7083289075 au
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Kinetic energy: 0.9947521272 au
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Kinetic a energy: 0.4973760636 au
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Kinetic b energy: 0.4973760636 au
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Potential energy: -2.4114099422 au
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Potential a energy: -1.2057049711 au
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Potential b energy: -1.2057049711 au
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-------------------------------------------------
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Two-electron energy: 0.2085723993 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.2085723993 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.8311728576 au
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Hartree aa energy: 0.3113002291 au
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Hartree ab energy: 0.2085723993 au
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Hartree bb energy: 0.3113002291 au
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Exchange energy: -0.6226004583 au
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Exchange a energy: -0.3113002291 au
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Exchange b energy: -0.3113002291 au
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-------------------------------------------------
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Electronic energy: -1.2080854158 au
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Nuclear repulsion: 0.2075204748 au
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UHF energy: -1.0005649410 au
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-------------------------------------------------
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UHF HOMO a energy: -13.599067 eV
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UHF LUMO a energy: 1.392572 eV
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UHF HOMOa-LUMOa gap: 14.991639 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.599067 eV
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UHF LUMO b energy: 1.392572 eV
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UHF HOMOb-LUMOb gap : 14.991639 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.218551
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<S**2> (exact) : 0.000000
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<S**2> : 0.980492
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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0.000000 0.000000 -0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 -1.00807106 0.12785527 -0.09802777 0.04870329 -0.09124372
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2 0.00532805 -0.00425848 -0.25933638 0.00755241 -0.01299099
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3 0.00641796 0.06412854 2.70085687 0.04499905 -0.06493977
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4 0.00224547 0.07113025 -2.15237141 -0.36476192 0.09353388
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 -0.00059255 -0.00597669 0.05101764 -0.08216655 0.44328833
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00215056 0.01492347 -0.18186634 0.30607376 -1.59525131
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -0.00136314 -0.01584867 0.11865497 -0.21423643 0.99942664
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14 -0.00073029 -0.00026977 -0.02403705 -0.00198733 0.00104169
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.00073029 -0.00026977 -0.02403705 -0.00198733 0.00104169
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00066970 -0.00134951 -0.02427022 0.00404859 0.00093476
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20 -0.00063280 -0.00804418 -0.28492458 0.01161984 0.00390420
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.00063280 -0.00804418 -0.28492458 0.01161984 0.00390420
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.00092423 -0.00399101 -0.28194046 -0.02131125 0.01180156
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 -0.00036722 -0.00359053 0.03284370 -0.05244502 0.28708456
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.00036722 -0.00359053 0.03284370 -0.05244502 0.28708456
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00086012 -0.00779211 0.07358000 -0.12009013 0.64229156
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36 -0.02960166 -0.73443531 0.04289387 0.00221142 -0.13887976
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37 0.00282403 -0.02147832 -0.01516427 0.38205942 0.03147099
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38 0.00993916 0.77786491 0.03949966 -3.11708286 -0.31656429
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39 0.00391283 -0.89900130 0.31192039 2.00779007 0.15194063
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00005223 0.00038228 -0.04204101 0.08105106 -0.36297119
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00104116 -0.00181666 0.16139000 -0.29411493 1.32117216
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00222173 -0.00108478 -0.11686891 0.17179950 -0.77151566
|
|
49 -0.00017368 -0.00872862 0.00106175 0.02566485 0.00346446
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|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.00017368 -0.00872862 0.00106175 0.02566485 0.00346446
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|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 -0.00007291 -0.00861210 -0.00389429 0.02607099 0.00154782
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55 -0.00005652 -0.07800599 -0.01663437 0.33768796 0.03029398
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 -0.00005652 -0.07800599 -0.01663437 0.33768796 0.03029398
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 -0.00121338 -0.07829982 0.00889619 0.33363881 0.04772881
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00013206 0.00031298 -0.02688338 0.05252910 -0.23589284
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|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
68 -0.00013206 0.00031298 -0.02688338 0.05252910 -0.23589284
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|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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70 -0.00012925 0.00073212 -0.06208539 0.11764573 -0.52837322
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.19594695
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.12265479
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.82895416
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.70774059
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5 -0.60395918 0.26863150 0.26412008 0.14091230 0.00000000
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6 0.26863150 0.60395918 0.14091230 -0.26412008 0.00000000
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|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.52825584
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8 2.18099088 -0.97007028 -0.95093335 -0.50733818 0.00000000
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9 -0.97007028 -2.18099088 -0.50733818 0.95093335 0.00000000
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|
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.90550403
|
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11 -1.22369411 0.54427980 0.58517948 0.31220263 0.00000000
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|
12 0.54427980 1.22369411 0.31220263 -0.58517948 0.00000000
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|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.21114867
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00171309
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00129597 -0.00057643 0.00321752 0.00171660 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00171309
|
|
18 -0.00057643 -0.00129597 0.00171660 -0.00321752 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01300567
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10565979
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00637330 0.00283474 -0.01596271 -0.00851636 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10565979
|
|
24 0.00283474 0.00637330 -0.00851636 0.01596271 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03478060
|
|
26 -0.87916630 0.39103928 0.38324371 0.20446666 0.00000000
|
|
27 0.17487808 0.39317512 0.09144027 -0.17139180 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
|
|
29 -0.39317512 0.17487808 0.17139180 0.09144027 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.39381416 0.17516232 0.16992131 0.09065574 0.00000000
|
|
32 0.39103928 0.87916630 0.20446666 -0.38324371 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
|
|
34 0.17516232 0.39381416 0.09065574 -0.16992131 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.76011404
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12736813
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09376525
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.69550970
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.69241344
|
|
40 -0.31700614 0.14099932 -0.62669130 -0.33434985 0.00000000
|
|
41 0.14099932 0.31700614 -0.33434985 0.62669130 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.66137971
|
|
43 1.15534396 -0.51387874 2.28208127 1.21752693 0.00000000
|
|
44 -0.51387874 -1.15534396 1.21752693 -2.28208127 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.40989234
|
|
46 -0.58633712 0.26079348 -1.24251335 -0.66290078 0.00000000
|
|
47 0.26079348 0.58633712 -0.66290078 1.24251335 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.43583875
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138547
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00272392 0.00121156 0.00146245 0.00078024 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138547
|
|
53 0.00121156 0.00272392 0.00078024 -0.00146245 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01053671
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08261687
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01294644 -0.00575837 -0.00704001 -0.00375596 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08261687
|
|
59 -0.00575837 -0.01294644 -0.00375596 0.00704001 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02803195
|
|
61 -0.46317921 0.20601479 -0.91355447 -0.48739595 0.00000000
|
|
62 0.09213262 0.20714004 -0.21797010 0.40855398 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
|
|
64 -0.20714004 0.09213262 -0.40855398 -0.21797010 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.20841728 0.09270071 -0.40791480 -0.21762908 0.00000000
|
|
67 0.20601479 0.46317921 -0.48739595 0.91355447 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
|
|
69 0.09270071 0.20841728 -0.21762908 0.40791480 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.95595260
|
|
11 12 13 14 15
|
|
1 -2.63733233 1.14428468 0.00000000 0.00000000 -0.02736402
|
|
2 -1.19859539 0.55308129 0.00000000 0.00000000 -0.14075444
|
|
3 6.16549981 -2.78141884 0.00000000 0.00000000 0.31348484
|
|
4 -0.62783250 0.43705100 0.00000000 0.00000000 -0.31654571
|
|
5 0.00000000 0.00000000 -1.79867375 -0.97132443 0.00000000
|
|
6 0.00000000 0.00000000 0.97132443 -1.79867375 0.00000000
|
|
7 -0.03919237 -0.14151583 0.00000000 0.00000000 -1.98974764
|
|
8 0.00000000 0.00000000 6.82818208 3.68737246 0.00000000
|
|
9 0.00000000 0.00000000 -3.68737246 6.82818208 0.00000000
|
|
10 0.13771417 0.50855268 0.00000000 0.00000000 7.55693204
|
|
11 0.00000000 0.00000000 -1.28297415 -0.69283500 0.00000000
|
|
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26 27 28 29 30
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31 32 33 34 35
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66 -0.46882384 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 4.88367142 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.30946797 2.31891269 -0.09899764 0.04939828
|
|
69 2.18648114 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.65619150 5.19588757 -0.17996091 0.07088379
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.02960166 -0.73443531 -0.04289387 0.00221142 0.13887976
|
|
2 -0.00282403 -0.02147832 0.01516427 0.38205942 -0.03147099
|
|
3 -0.00993916 0.77786491 -0.03949966 -3.11708286 0.31656429
|
|
4 -0.00391283 -0.89900130 -0.31192039 2.00779007 -0.15194063
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00005223 -0.00038228 -0.04204101 -0.08105106 -0.36297119
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00104116 0.00181666 0.16139000 0.29411493 1.32117216
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00222173 0.00108478 -0.11686891 -0.17179950 -0.77151566
|
|
14 0.00017368 -0.00872862 -0.00106175 0.02566485 -0.00346446
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00017368 -0.00872862 -0.00106175 0.02566485 -0.00346446
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00007291 -0.00861210 0.00389429 0.02607099 -0.00154782
|
|
20 0.00005652 -0.07800599 0.01663437 0.33768796 -0.03029398
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00005652 -0.07800599 0.01663437 0.33768796 -0.03029398
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00121338 -0.07829982 -0.00889619 0.33363881 -0.04772881
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -0.00013206 -0.00031298 -0.02688338 -0.05252910 -0.23589284
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 -0.00013206 -0.00031298 -0.02688338 -0.05252910 -0.23589284
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -0.00012925 -0.00073212 -0.06208539 -0.11764573 -0.52837322
|
|
36 1.00807106 0.12785527 0.09802777 0.04870329 0.09124372
|
|
37 -0.00532805 -0.00425848 0.25933638 0.00755241 0.01299099
|
|
38 -0.00641796 0.06412854 -2.70085687 0.04499905 0.06493977
|
|
39 -0.00224547 0.07113025 2.15237141 -0.36476192 -0.09353388
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00059255 0.00597669 0.05101764 0.08216655 0.44328833
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00215056 -0.01492347 -0.18186634 -0.30607376 -1.59525131
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.00136314 0.01584867 0.11865497 0.21423643 0.99942664
|
|
49 0.00073029 -0.00026977 0.02403705 -0.00198733 -0.00104169
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00073029 -0.00026977 0.02403705 -0.00198733 -0.00104169
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00066970 -0.00134951 0.02427022 0.00404859 -0.00093476
|
|
55 0.00063280 -0.00804418 0.28492458 0.01161984 -0.00390420
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00063280 -0.00804418 0.28492458 0.01161984 -0.00390420
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00092423 -0.00399101 0.28194046 -0.02131125 -0.01180156
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -0.00036722 0.00359053 0.03284370 0.05244502 0.28708456
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.00036722 0.00359053 0.03284370 0.05244502 0.28708456
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00086012 0.00779211 0.07358000 0.12009013 0.64229156
|
|
6 7 8 9 10
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.12736813
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09376525
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.69550970
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.69241344
|
|
5 0.32971185 -0.10799906 -0.57721175 0.41395461 0.00000000
|
|
6 -0.10799906 -0.32971185 0.41395461 0.57721175 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.66137971
|
|
8 -1.20165053 0.39360772 2.10190265 -1.50740572 0.00000000
|
|
9 0.39360772 1.20165053 -1.50740572 -2.10190265 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.40989234
|
|
11 0.60983770 -0.19975594 -1.14441240 0.82072964 0.00000000
|
|
12 -0.19975594 -0.60983770 0.82072964 1.14441240 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.43583875
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00138547
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00283309 0.00092800 -0.00134699 0.00096601 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00138547
|
|
18 0.00092800 0.00283309 0.00096601 0.00134699 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01053671
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08261687
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01346534 -0.00441065 0.00648418 -0.00465021 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08261687
|
|
24 -0.00441065 -0.01346534 -0.00465021 -0.00648418 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02803195
|
|
26 0.48174358 -0.15779795 -0.84142602 0.60343918 0.00000000
|
|
27 -0.07056939 -0.21544228 0.26986620 0.37629716 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
|
|
29 0.21544228 -0.07056939 -0.37629716 0.26986620 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.21677071 -0.07100452 -0.37570844 0.26944400 0.00000000
|
|
32 -0.15779795 -0.48174358 0.60343918 0.84142602 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
|
|
34 -0.07100452 -0.21677071 0.26944400 0.37570844 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.95595260
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.19594695
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12265479
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.82895416
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.70774059
|
|
40 0.62816607 -0.20575950 0.24326684 -0.17446185 0.00000000
|
|
41 -0.20575950 -0.62816607 -0.17446185 -0.24326684 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.52825584
|
|
43 -2.26840571 0.74302967 -0.87585370 0.62812942 0.00000000
|
|
44 0.74302967 2.26840571 0.62812942 0.87585370 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.90550403
|
|
46 1.27274017 -0.41689355 0.53897743 -0.38653439 0.00000000
|
|
47 -0.41689355 -1.27274017 -0.38653439 -0.53897743 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.21114867
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00171309
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00134791 -0.00044152 -0.00296348 0.00212530 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00171309
|
|
53 -0.00044152 -0.00134791 0.00212530 0.00296348 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01300567
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10565979
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00662875 0.00217129 0.01470240 -0.01054401 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10565979
|
|
59 0.00217129 0.00662875 -0.01054401 -0.01470240 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03478060
|
|
61 0.91440357 -0.29951828 0.35298522 -0.25314776 0.00000000
|
|
62 -0.13394865 -0.40893371 -0.11321112 -0.15785979 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
|
|
64 0.40893371 -0.13394865 0.15785979 -0.11321112 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.40959836 -0.13416636 0.15650541 -0.11223981 0.00000000
|
|
67 -0.29951828 -0.91440357 -0.25314776 -0.35298522 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
|
|
69 -0.13416636 -0.40959836 -0.11223981 -0.15650541 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.76011404
|
|
11 12 13 14 15
|
|
1 1.09688250 2.75867124 0.00000000 0.00000000 -0.07456383
|
|
2 0.44295363 1.21433020 0.00000000 0.00000000 0.10604896
|
|
3 -2.33780693 -6.25259642 0.00000000 0.00000000 -0.01442055
|
|
4 0.07028929 0.64146966 0.00000000 0.00000000 0.29678682
|
|
5 0.00000000 0.00000000 -0.77589987 0.05630982 0.00000000
|
|
6 0.00000000 0.00000000 -0.05630982 -0.77589987 0.00000000
|
|
7 0.13704577 -0.07253960 0.00000000 0.00000000 0.96408964
|
|
8 0.00000000 0.00000000 2.92709578 -0.21242979 0.00000000
|
|
9 0.00000000 0.00000000 0.21242979 2.92709578 0.00000000
|
|
10 -0.49149886 0.26343287 0.00000000 0.00000000 -3.61690914
|
|
11 0.00000000 0.00000000 -0.48028212 0.03485579 0.00000000
|
|
12 0.00000000 0.00000000 -0.03485579 -0.48028212 0.00000000
|
|
13 0.17654009 -0.05318134 0.00000000 0.00000000 0.87493210
|
|
14 0.01621449 0.06048235 0.00000000 0.00000000 -0.02936918
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.02473040 -0.00179477 0.00000000
|
|
17 0.01621449 0.06048235 0.00000000 0.00000000 -0.02936918
|
|
18 0.00000000 0.00000000 0.00179477 0.02473040 0.00000000
|
|
19 0.03544244 0.05210681 0.00000000 0.00000000 0.03916730
|
|
20 0.38618919 0.91876574 0.00000000 0.00000000 0.11476227
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.15771277 0.01144578 0.00000000
|
|
23 0.38618919 0.91876574 0.00000000 0.00000000 0.11476227
|
|
24 0.00000000 0.00000000 -0.01144578 -0.15771277 0.00000000
|
|
25 0.27599096 0.97137171 0.00000000 0.00000000 -0.37324272
|
|
26 0.00000000 0.00000000 -1.14712077 0.08325065 0.00000000
|
|
27 0.00000000 0.00000000 -0.03723082 -0.51300801 0.00000000
|
|
28 0.09279237 -0.04893745 0.00000000 0.00000000 0.63445661
|
|
29 0.00000000 0.00000000 -0.51300801 0.03723082 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.51706400 0.03752518 0.00000000
|
|
32 0.00000000 0.00000000 -0.08325065 -1.14712077 0.00000000
|
|
33 0.09279237 -0.04893745 0.00000000 0.00000000 0.63445661
|
|
34 0.00000000 0.00000000 -0.03752518 -0.51706400 0.00000000
|
|
35 0.19986013 -0.10591294 0.00000000 0.00000000 1.41125750
|
|
36 2.63733233 -1.14428468 0.00000000 0.00000000 -0.02736402
|
|
37 1.19859539 -0.55308129 0.00000000 0.00000000 -0.14075444
|
|
38 -6.16549981 2.78141884 0.00000000 0.00000000 0.31348484
|
|
39 0.62783250 -0.43705100 0.00000000 0.00000000 -0.31654571
|
|
40 0.00000000 0.00000000 -2.03882438 0.14796477 0.00000000
|
|
41 0.00000000 0.00000000 -0.14796477 -2.03882438 0.00000000
|
|
42 -0.03919237 -0.14151583 0.00000000 0.00000000 1.98974764
|
|
43 0.00000000 0.00000000 7.73984946 -0.56170852 0.00000000
|
|
44 0.00000000 0.00000000 0.56170852 7.73984946 0.00000000
|
|
45 0.13771417 0.50855268 0.00000000 0.00000000 -7.55693204
|
|
46 0.00000000 0.00000000 -1.45427094 0.10554164 0.00000000
|
|
47 0.00000000 0.00000000 -0.10554164 -1.45427094 0.00000000
|
|
48 -0.05940290 -0.14061755 0.00000000 0.00000000 1.60343024
|
|
49 0.05198237 -0.03116799 0.00000000 0.00000000 0.01943597
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.01129732 0.00081989 0.00000000
|
|
52 0.05198237 -0.03116799 0.00000000 0.00000000 0.01943597
|
|
53 0.00000000 0.00000000 -0.00081989 -0.01129732 0.00000000
|
|
54 0.05956164 -0.00847246 0.00000000 0.00000000 -0.02936941
|
|
55 0.89634995 -0.35370552 0.00000000 0.00000000 -0.11855567
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.07433941 -0.00539508 0.00000000
|
|
58 0.89634995 -0.35370552 0.00000000 0.00000000 -0.11855567
|
|
59 0.00000000 0.00000000 0.00539508 0.07433941 0.00000000
|
|
60 0.85373673 -0.49295102 0.00000000 0.00000000 0.23664760
|
|
61 0.00000000 0.00000000 -3.01371823 0.21871630 0.00000000
|
|
62 0.00000000 0.00000000 -0.09781290 -1.34777577 0.00000000
|
|
63 -0.02695869 -0.09622929 0.00000000 0.00000000 1.31066625
|
|
64 0.00000000 0.00000000 -1.34777577 0.09781290 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -1.34937389 0.09792888 0.00000000
|
|
67 0.00000000 0.00000000 -0.21871630 -3.01371823 0.00000000
|
|
68 -0.02695869 -0.09622929 0.00000000 0.00000000 1.31066625
|
|
69 0.00000000 0.00000000 -0.09792888 -1.34937389 0.00000000
|
|
70 -0.05744222 -0.20650436 0.00000000 0.00000000 2.92734286
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.19509431 -0.01961648 0.00000000
|
|
2 0.00000000 0.00000000 0.17256434 -0.14825231 0.00000000
|
|
3 0.00000000 0.00000000 -0.66193025 0.15486871 0.00000000
|
|
4 0.00000000 0.00000000 0.15570368 -0.04668032 0.00000000
|
|
5 1.58976868 1.30455913 0.00000000 0.00000000 -0.42185141
|
|
6 -1.30455913 1.58976868 0.00000000 0.00000000 0.32261166
|
|
7 0.00000000 0.00000000 1.66368006 1.02436356 0.00000000
|
|
8 -6.00486146 -4.92757024 0.00000000 0.00000000 1.60853051
|
|
9 4.92757024 -6.00486146 0.00000000 0.00000000 -1.23012671
|
|
10 0.00000000 0.00000000 -6.31352456 -3.88776018 0.00000000
|
|
11 1.12156901 0.92035597 0.00000000 0.00000000 -0.33418120
|
|
12 -0.92035597 1.12156901 0.00000000 0.00000000 0.25556570
|
|
13 0.00000000 0.00000000 1.14582507 0.78160775 0.00000000
|
|
14 0.00000000 0.00000000 0.01927554 -0.04558803 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00772542 0.00633946 0.00000000 0.00000000 -0.06160963
|
|
17 0.00000000 0.00000000 0.01927554 -0.04558803 0.00000000
|
|
18 -0.00633946 0.00772542 0.00000000 0.00000000 0.04711608
|
|
19 0.00000000 0.00000000 -0.03015003 0.10513879 0.00000000
|
|
20 0.00000000 0.00000000 -0.03119554 0.35974012 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.05168277 -0.04241071 0.00000000 0.00000000 0.42996681
|
|
23 0.00000000 0.00000000 -0.03119554 0.35974012 0.00000000
|
|
24 0.04241071 -0.05168277 0.00000000 0.00000000 -0.32881792
|
|
25 0.00000000 0.00000000 0.30111266 -0.67273531 0.00000000
|
|
26 2.34725737 1.92615194 0.00000000 0.00000000 -0.61895288
|
|
27 -0.86140134 1.04972541 0.00000000 0.00000000 0.21168649
|
|
28 0.00000000 0.00000000 1.09402106 0.67685866 0.00000000
|
|
29 1.04972541 0.86140134 0.00000000 0.00000000 -0.27680414
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.04862675 0.86049978 0.00000000 0.00000000 -0.27548323
|
|
32 -1.92615194 2.34725737 0.00000000 0.00000000 0.47334537
|
|
33 0.00000000 0.00000000 1.09402106 0.67685866 0.00000000
|
|
34 -0.86049978 1.04862675 0.00000000 0.00000000 0.21067632
|
|
35 0.00000000 0.00000000 2.45222431 1.50902299 0.00000000
|
|
36 0.00000000 0.00000000 0.19286324 0.04379320 0.00000000
|
|
37 0.00000000 0.00000000 0.05882603 -0.15334002 0.00000000
|
|
38 0.00000000 0.00000000 -0.50271308 0.04581260 0.00000000
|
|
39 0.00000000 0.00000000 -0.03164788 -0.11795177 0.00000000
|
|
40 -0.66630964 -0.54677157 0.00000000 0.00000000 -0.10318396
|
|
41 0.54677157 -0.66630964 0.00000000 0.00000000 0.07891012
|
|
42 0.00000000 0.00000000 -0.65866094 -0.59347606 0.00000000
|
|
43 2.53275916 2.07837412 0.00000000 0.00000000 0.39915061
|
|
44 -2.07837412 2.53275916 0.00000000 0.00000000 -0.30525117
|
|
45 0.00000000 0.00000000 2.54401282 2.27535802 0.00000000
|
|
46 -0.52338334 -0.42948671 0.00000000 0.00000000 -0.08517308
|
|
47 0.42948671 -0.52338334 0.00000000 0.00000000 0.06513627
|
|
48 0.00000000 0.00000000 -0.38237076 -0.43351088 0.00000000
|
|
49 0.00000000 0.00000000 0.03982783 -0.03804466 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
50 0.04628305 -0.00008637 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.44812733 0.13911513 0.00000000
|
|
52 0.00007480 0.04008230 0.00000000 0.00000000 -0.40066191
|
|
53 0.00000000 0.00000000 0.13911513 0.44812733 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.79311114
|
|
55 0.00003728 0.01997664 0.00000000 0.00000000 0.22870017
|
|
56 -0.02306704 0.00004305 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.22493891 -0.06982927 0.00000000
|
|
58 -0.00003728 -0.01997664 0.00000000 0.00000000 0.22870017
|
|
59 0.00000000 0.00000000 -0.06982927 -0.22493891 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.42935850
|
|
61 0.00000000 0.00000000 -0.06265702 0.01945103 0.00000000
|
|
62 0.00000000 0.00000000 0.00869877 0.02802107 0.00000000
|
|
63 -0.00000053 -0.00028319 0.00000000 0.00000000 0.15086783
|
|
64 0.00000000 0.00000000 -0.02802107 0.00869877 0.00000000
|
|
65 0.00032700 -0.00000061 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.03294357 0.01022689 0.00000000
|
|
67 0.00000000 0.00000000 0.01945103 0.06265702 0.00000000
|
|
68 0.00000053 0.00028319 0.00000000 0.00000000 0.15086783
|
|
69 0.00000000 0.00000000 0.01022689 0.03294357 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.40240973
|
|
61 62 63 64 65
|
|
1 1.65107485 12.49740936 0.00000000 0.00000000 0.00000000
|
|
2 -0.41648017 -2.77883718 0.00000000 0.00000000 0.00000000
|
|
3 -0.98594461 -8.30854973 -0.00000000 -0.00000000 0.00000000
|
|
4 -0.49010626 -3.31796914 0.00000000 -0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -0.22573930 -0.03602613 1.10908401
|
|
6 0.00000000 0.00000000 -0.03602613 0.22573930 -0.77019830
|
|
7 0.29389547 0.05110721 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 1.62301506 0.25901978 -7.32720476
|
|
9 0.00000000 0.00000000 0.25901978 -1.62301506 5.08834375
|
|
10 -1.98360518 -0.43861379 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -0.09644009 -0.01539104 0.54954405
|
|
12 0.00000000 0.00000000 -0.01539104 0.09644009 -0.38162835
|
|
13 0.17533868 -0.02753726 0.00000000 0.00000000 0.00000000
|
|
14 -0.02911639 -0.52891577 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.02414425 -0.00385322 -0.00640890
|
|
17 -0.02911639 -0.52891577 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 -0.00385322 0.02414425 0.00445063
|
|
19 -0.13279957 -0.45258903 0.00000000 0.00000000 0.00000000
|
|
20 0.05363607 0.84928896 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.02163309 0.00345246 0.00564175
|
|
23 0.05363607 0.84928896 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00345246 -0.02163309 -0.00391789
|
|
25 0.14883765 0.77186897 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 -0.93281964 -0.14887030 4.10247407
|
|
27 0.00000000 0.00000000 -0.06657682 0.41716962 -1.27408663
|
|
28 0.48154882 0.13094637 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 -0.41716962 -0.06657682 1.83468218
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.40838198 -0.06517439 1.83672926
|
|
32 0.00000000 0.00000000 -0.14887030 0.93281964 -2.84894431
|
|
33 0.48154882 0.13094637 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 -0.06517439 0.40838198 -1.27550821
|
|
35 1.12072133 0.25755028 0.00000000 0.00000000 0.00000000
|
|
36 14.18161678 -2.53643192 -0.00000000 0.00000000 0.00000000
|
|
37 -3.15619060 0.51448821 0.00000000 0.00000000 0.00000000
|
|
38 -9.43739425 1.77529563 0.00000000 0.00000000 0.00000000
|
|
39 -3.74384004 0.64675683 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 -1.33456301 -0.21298522 -0.25861278
|
|
41 0.00000000 0.00000000 -0.21298522 1.33456301 0.17959246
|
|
42 -0.14470865 -0.75709492 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 -0.00000000 8.80372599 1.40500186 1.59817723
|
|
44 0.00000000 0.00000000 1.40500186 -8.80372599 -1.10984685
|
|
45 1.03814600 4.79798748 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.65142065 -0.10396135 -0.13923256
|
|
47 0.00000000 0.00000000 -0.10396135 0.65142065 0.09668941
|
|
48 -0.05453334 -0.41939595 0.00000000 0.00000000 0.00000000
|
|
49 -0.58377755 0.14802759 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00195537 0.00031206 -0.02001733
|
|
52 -0.58377755 0.14802759 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00031206 -0.00195537 0.01390094
|
|
54 -0.56138621 0.03245861 0.00000000 0.00000000 0.00000000
|
|
55 0.94852340 -0.22579913 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00194775 -0.00031084 0.01824868
|
|
58 0.94852340 -0.22579913 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 -0.00031084 0.00194775 -0.01267271
|
|
60 0.92677576 -0.11840614 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 -4.93542321 -0.78765272 -0.87604675
|
|
62 0.00000000 0.00000000 -0.35224901 2.20718836 0.27206984
|
|
63 -0.26888669 -1.17232813 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 -2.20718836 -0.35224901 -0.39178002
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -2.20610409 -0.35207597 -0.39917300
|
|
67 0.00000000 -0.00000000 -0.78765272 4.93542321 0.60836665
|
|
68 -0.26888669 -1.17232813 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 -0.35207597 2.20610409 0.27720386
|
|
70 -0.59238171 -2.66707389 0.00000000 0.00000000 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 7.56542312 -0.08481865 -49.53738365 58.93122517
|
|
2 0.00000000 -1.63157476 0.02340310 24.04524912 -28.46768556
|
|
3 0.00000000 -5.07429368 -0.01490736 29.09823942 -34.96176991
|
|
4 0.00000000 -1.92630671 0.12712703 14.00870662 -16.43727583
|
|
5 0.77019830 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 1.10908401 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.18459592 1.51071018 0.10947872 0.04445049
|
|
8 -5.08834375 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -7.32720476 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 1.17899020 -9.41232185 -0.39899576 -0.16097250
|
|
11 0.38162835 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.54954405 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.02362836 0.80222544 0.01395829 -0.01140268
|
|
14 0.00000000 -0.31101416 0.02546841 -3.21858949 3.79601566
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00445063 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.31101416 0.02546841 -3.21858949 3.79601566
|
|
18 -0.00640890 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.36766943 -0.02657341 -3.17664112 3.84049921
|
|
20 0.00000000 0.48789039 -0.01623584 -2.95239066 3.63280210
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00391789 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.48789039 -0.01623584 -2.95239066 3.63280210
|
|
24 0.00564175 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.55719697 0.03193906 -3.04024659 3.54660504
|
|
26 2.84894431 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 1.83468218 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -0.30946797 2.31891269 0.09899764 0.04939828
|
|
29 1.27408663 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.27550821 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 4.10247407 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.30946797 2.31891269 0.09899764 0.04939828
|
|
34 1.83672926 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -0.65619150 5.19588757 0.17996091 0.07088379
|
|
36 0.00000000 1.03363286 -2.80211241 -58.87290207 -49.60276261
|
|
37 0.00000000 -0.23398681 0.57472752 28.55392116 23.94229682
|
|
38 0.00000000 -0.60439983 1.93538016 34.64175091 29.47781256
|
|
39 0.00000000 -0.35987291 0.63381488 16.60962085 13.80250567
|
|
40 -0.17959246 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.25861278 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 1.33582919 0.29806317 -0.10030130 0.06243897
|
|
43 1.10984685 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 1.59817723 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -8.24683906 -1.77908827 0.36568135 -0.22649573
|
|
46 -0.09668941 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.13923256 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.67079587 0.23903095 -0.01572164 -0.00887266
|
|
49 0.00000000 -0.04948146 0.10632734 -3.81973831 -3.19060969
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01390094 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.04948146 0.10632734 -3.81973831 -3.19060969
|
|
53 -0.02001733 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.05817438 0.18838478 -3.78604421 -3.24155200
|
|
55 0.00000000 0.05561550 -0.16891259 -3.52976222 -3.07536564
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01267271 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.05561550 -0.16891259 -3.52976222 -3.07536564
|
|
59 0.01824868 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.07061710 -0.26324641 -3.60157380 -2.97546446
|
|
61 -0.60836665 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.39178002 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459
|
|
64 -0.27206984 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.27720386 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.87604675 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459
|
|
69 -0.39917300 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 4.54546300 0.97096880 -0.16522841 0.10045783
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49975649
|
|
2 0.05117609
|
|
3 0.25336303
|
|
4 0.35562585
|
|
5 0.44142472
|
|
6 0.46077644
|
|
7 0.46077644
|
|
8 0.56467135
|
|
9 0.56467135
|
|
10 0.74262166
|
|
11 1.10763581
|
|
12 1.23683856
|
|
13 1.81056580
|
|
14 1.81056580
|
|
15 1.85854704
|
|
16 1.89751901
|
|
17 1.89751901
|
|
18 1.92323143
|
|
19 2.05742233
|
|
20 2.06603036
|
|
21 2.06603036
|
|
22 2.06780050
|
|
23 2.06780050
|
|
24 2.11262001
|
|
25 2.11262001
|
|
26 2.14525228
|
|
27 2.14525228
|
|
28 2.45225842
|
|
29 3.08288786
|
|
30 3.15662258
|
|
31 4.42899090
|
|
32 4.42899090
|
|
33 4.49186379
|
|
34 4.49186379
|
|
35 4.53312477
|
|
36 4.58026618
|
|
37 6.05456361
|
|
38 6.05456361
|
|
39 6.05456579
|
|
40 6.05456579
|
|
41 6.05587201
|
|
42 6.05587201
|
|
43 6.06913032
|
|
44 6.08606670
|
|
45 6.08606670
|
|
46 6.08609323
|
|
47 6.08609323
|
|
48 6.08734449
|
|
49 6.08734449
|
|
50 6.10717495
|
|
51 8.09175908
|
|
52 8.11460318
|
|
53 8.11460318
|
|
54 8.12012912
|
|
55 8.12012912
|
|
56 8.16415241
|
|
57 8.16415241
|
|
58 8.17637777
|
|
59 8.17637777
|
|
60 8.32924910
|
|
61 9.64818701
|
|
62 9.69913669
|
|
63 9.70117069
|
|
64 9.70117069
|
|
65 9.74751455
|
|
66 9.74751455
|
|
67 9.76872905
|
|
68 9.80071221
|
|
69 22.54294631
|
|
70 22.61248705
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49975649
|
|
2 0.05117609
|
|
3 0.25336303
|
|
4 0.35562585
|
|
5 0.44142472
|
|
6 0.46077644
|
|
7 0.46077644
|
|
8 0.56467135
|
|
9 0.56467135
|
|
10 0.74262166
|
|
11 1.10763581
|
|
12 1.23683856
|
|
13 1.81056580
|
|
14 1.81056580
|
|
15 1.85854704
|
|
16 1.89751901
|
|
17 1.89751901
|
|
18 1.92323143
|
|
19 2.05742233
|
|
20 2.06603036
|
|
21 2.06603036
|
|
22 2.06780050
|
|
23 2.06780050
|
|
24 2.11262001
|
|
25 2.11262001
|
|
26 2.14525228
|
|
27 2.14525228
|
|
28 2.45225842
|
|
29 3.08288786
|
|
30 3.15662258
|
|
31 4.42899090
|
|
32 4.42899090
|
|
33 4.49186379
|
|
34 4.49186379
|
|
35 4.53312477
|
|
36 4.58026618
|
|
37 6.05456361
|
|
38 6.05456361
|
|
39 6.05456579
|
|
40 6.05456579
|
|
41 6.05587201
|
|
42 6.05587201
|
|
43 6.06913032
|
|
44 6.08606670
|
|
45 6.08606670
|
|
46 6.08609323
|
|
47 6.08609323
|
|
48 6.08734449
|
|
49 6.08734449
|
|
50 6.10717495
|
|
51 8.09175908
|
|
52 8.11460318
|
|
53 8.11460318
|
|
54 8.12012912
|
|
55 8.12012912
|
|
56 8.16415241
|
|
57 8.16415241
|
|
58 8.17637777
|
|
59 8.17637777
|
|
60 8.32924910
|
|
61 9.64818701
|
|
62 9.69913669
|
|
63 9.70117069
|
|
64 9.70117069
|
|
65 9.74751455
|
|
66 9.74751455
|
|
67 9.76872905
|
|
68 9.80071221
|
|
69 22.54294631
|
|
70 22.61248705
|
|
|
|
Total CPU time for UHF = 1.715 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.134 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.343966 | 9.359784 |
|
|
| 2 | 0.349190 | 9.501951 |
|
|
| 3 | 0.469707 | 12.781371 |
|
|
| 4 | 0.478997 | 13.034179 |
|
|
| 5 | 0.585627 | 15.935726 |
|
|
| 6 | 0.585627 | 15.935726 |
|
|
| 7 | 0.604071 | 16.437606 |
|
|
| 8 | 0.604071 | 16.437606 |
|
|
| 9 | 0.604661 | 16.453661 |
|
|
| 10 | 0.628994 | 17.115791 |
|
|
| 11 | 0.672334 | 18.295134 |
|
|
| 12 | 0.673342 | 18.322567 |
|
|
| 13 | 0.852636 | 23.201408 |
|
|
| 14 | 0.852636 | 23.201408 |
|
|
| 15 | 0.855181 | 23.270673 |
|
|
| 16 | 0.855181 | 23.270673 |
|
|
| 17 | 0.971910 | 26.447028 |
|
|
| 18 | 0.977962 | 26.611691 |
|
|
| 19 | 1.221875 | 33.248922 |
|
|
| 20 | 1.224447 | 33.318900 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
Transition dipole moment (au)
|
|
---------------------------------------------------------------
|
|
# X Y Z dip. str. osc. str.
|
|
---------------------------------------------------------------
|
|
1 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
2 -0.000000 0.000000 -0.810034 0.656156 0.152749
|
|
3 0.000000 0.000000 0.510393 0.260501 0.081573
|
|
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
7 1.277520 -0.401886 0.000000 1.793570 0.722296
|
|
8 0.401886 1.277520 0.000000 1.793570 0.722296
|
|
9 -0.000000 -0.000000 0.975976 0.952529 0.383971
|
|
10 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
11 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
12 -0.000000 0.000000 -0.077796 0.006052 0.002717
|
|
13 0.049529 -0.017532 -0.000000 0.002761 0.001569
|
|
14 -0.017532 -0.049529 -0.000000 0.002761 0.001569
|
|
15 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
17 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
18 0.000000 0.000000 0.244300 0.059682 0.038911
|
|
19 0.000000 0.000000 0.010228 0.000105 0.000085
|
|
20 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.359784 eV f = 0.0000 <S**2> = 0.2132
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.693009
|
|
1B -> 2B = 0.693009
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.501951 eV f = 0.1527 <S**2> = 0.2231
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.693772
|
|
1A -> 5A = 0.121269
|
|
1B -> 2B = -0.693772
|
|
1B -> 5B = -0.121269
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.781371 eV f = 0.0816 <S**2> = 1.0111
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.696065
|
|
1A -> 5A = -0.101887
|
|
1B -> 3B = 0.696065
|
|
1B -> 5B = 0.101887
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.034179 eV f = 0.0000 <S**2> = 0.9991
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.697683
|
|
1B -> 3B = 0.697683
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.935726 eV f = 0.0000 <S**2> = 1.0466
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.519008
|
|
1A -> 7A = 0.439255
|
|
1A -> 8A = 0.186825
|
|
1B -> 6B = 0.561024
|
|
1B -> 7B = -0.384144
|
|
1B -> 8B = 0.117747
|
|
1B -> 9B = -0.150224
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.935726 eV f = 0.0000 <S**2> = 1.0466
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.439255
|
|
1A -> 7A = -0.519008
|
|
1A -> 9A = 0.186825
|
|
1B -> 6B = 0.384144
|
|
1B -> 7B = 0.561024
|
|
1B -> 8B = 0.150224
|
|
1B -> 9B = 0.117747
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.437606 eV f = 0.7223 <S**2> = 0.9623
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.668800
|
|
1A -> 8A = -0.149663
|
|
1A -> 9A = -0.152529
|
|
1B -> 6B = 0.673102
|
|
1B -> 8B = 0.203019
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.437606 eV f = 0.7223 <S**2> = 0.9623
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.668800
|
|
1A -> 8A = -0.152529
|
|
1A -> 9A = 0.149663
|
|
1B -> 7B = -0.673102
|
|
1B -> 9B = -0.203019
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.453661 eV f = 0.3840 <S**2> = 1.0333
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.124394
|
|
1A -> 3A = 0.105197
|
|
1A -> 5A = -0.668917
|
|
1A -> 10A = -0.153130
|
|
1B -> 2B = -0.124394
|
|
1B -> 3B = -0.105197
|
|
1B -> 5B = 0.668917
|
|
1B -> 10B = 0.153130
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 17.115791 eV f = 0.0000 <S**2> = 0.8481
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.100024
|
|
1A -> 5A = 0.678698
|
|
1A -> 10A = 0.158367
|
|
1B -> 2B = -0.100024
|
|
1B -> 5B = 0.678698
|
|
1B -> 10B = 0.158367
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.295134 eV f = 0.0000 <S**2> = 0.8841
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.702546
|
|
1B -> 4B = -0.702546
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.322567 eV f = 0.0027 <S**2> = 0.8616
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.702453
|
|
1B -> 4B = 0.702453
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.201408 eV f = 0.0016 <S**2> = 1.0371
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.213958
|
|
1A -> 8A = -0.454336
|
|
1A -> 9A = -0.497091
|
|
1B -> 6B = -0.214555
|
|
1B -> 8B = 0.646850
|
|
1B -> 9B = -0.187367
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.201408 eV f = 0.0016 <S**2> = 1.0371
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.213958
|
|
1A -> 8A = 0.497091
|
|
1A -> 9A = -0.454336
|
|
1B -> 7B = -0.214555
|
|
1B -> 8B = 0.187367
|
|
1B -> 9B = 0.646850
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.270673 eV f = 0.0000 <S**2> = 0.9538
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.190710
|
|
1A -> 8A = 0.469032
|
|
1A -> 9A = 0.492863
|
|
1B -> 6B = -0.191636
|
|
1B -> 8B = 0.649563
|
|
1B -> 9B = -0.202417
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.270673 eV f = 0.0000 <S**2> = 0.9538
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.190710
|
|
1A -> 8A = 0.492863
|
|
1A -> 9A = -0.469032
|
|
1B -> 7B = 0.191636
|
|
1B -> 8B = -0.202417
|
|
1B -> 9B = -0.649563
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 26.447028 eV f = 0.0000 <S**2> = 1.1012
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.158915
|
|
1A -> 10A = 0.682145
|
|
1B -> 5B = -0.158915
|
|
1B -> 10B = 0.682145
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 26.611691 eV f = 0.0389 <S**2> = 0.8884
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.156368
|
|
1A -> 10A = -0.683284
|
|
1B -> 5B = -0.156368
|
|
1B -> 10B = 0.683284
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.248922 eV f = 0.0001 <S**2> = 1.0383
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.680607
|
|
1A -> 12A = 0.167659
|
|
1B -> 11B = 0.680607
|
|
1B -> 12B = -0.167659
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.318900 eV f = 0.0000 <S**2> = 0.9668
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.677061
|
|
1A -> 12A = -0.182512
|
|
1B -> 11B = 0.677061
|
|
1B -> 12B = -0.182512
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.107736
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 17.957 seconds
|
|
|