2615 lines
186 KiB
Plaintext
2615 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000118 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.378743 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 4.0629111697
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------------------
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Nuclear repulsion energy = 0.2461289352
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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 = 1.159 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 | -0.8865769388 | -0.4608626374 | 1.000000 |
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| 2 | -0.9199153376 | -0.4339215703 | 0.039483 |
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| 3 | -0.9401719606 | -0.4547380908 | 0.051032 |
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| 4 | -0.9669111705 | -0.5002692888 | 0.051581 |
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| 5 | -0.9881580269 | -0.5476420599 | 0.038018 |
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| 6 | -0.9980628777 | -0.5804042936 | 0.022244 |
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| 7 | -1.0013058820 | -0.5987525771 | 0.011558 |
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| 8 | -1.0021898039 | -0.6081944025 | 0.005709 |
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| 9 | -1.0024109761 | -0.6128996166 | 0.002766 |
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| 10 | -1.0024642000 | -0.6152119282 | 0.001331 |
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| 11 | -1.0024767804 | -0.6163400543 | 0.000640 |
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| 12 | -1.0024797292 | -0.6168881067 | 0.000307 |
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| 13 | -1.0024804177 | -0.6171536576 | 0.000148 |
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| 14 | -1.0024805781 | -0.6172821141 | 0.000071 |
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| 15 | -1.0024806155 | -0.6173441878 | 0.000034 |
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| 16 | -1.0024806242 | -0.6173741634 | 0.000017 |
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| 17 | -1.0024806262 | -0.6173886325 | 0.000008 |
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| 18 | -1.0024806267 | -0.6173956147 | 0.000004 |
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| 19 | -1.0024806268 | -0.6173989834 | 0.000002 |
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| 20 | -1.0024806268 | -0.6174006086 | 0.000001 |
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| 21 | -1.0024806268 | -0.6174013925 | 0.000000 |
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| 22 | -1.0024806268 | -0.6174017706 | 0.000000 |
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| 23 | -1.0024806268 | -0.6174019530 | 0.000000 |
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| 24 | -1.0024806268 | -0.6174020410 | 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: -1.4988432989 au
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One-electron a energy: -0.7494216495 au
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One-electron b energy: -0.7494216495 au
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Kinetic energy: 0.9837264068 au
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Kinetic a energy: 0.4918632034 au
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Kinetic b energy: 0.4918632034 au
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Potential energy: -2.4825697058 au
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Potential a energy: -1.2412848529 au
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Potential b energy: -1.2412848529 au
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-------------------------------------------------
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Two-electron energy: 0.2502337369 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.2502337369 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.8676357779 au
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Hartree aa energy: 0.3087010205 au
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Hartree ab energy: 0.2502337369 au
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Hartree bb energy: 0.3087010205 au
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Exchange energy: -0.6174020410 au
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Exchange a energy: -0.3087010205 au
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Exchange b energy: -0.3087010205 au
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-------------------------------------------------
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Electronic energy: -1.2486095620 au
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Nuclear repulsion: 0.2461289352 au
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UHF energy: -1.0024806268 au
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-------------------------------------------------
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UHF HOMO a energy: -13.583595 eV
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UHF LUMO a energy: 1.518497 eV
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UHF HOMOa-LUMOa gap: 15.102091 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.583595 eV
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UHF LUMO b energy: 1.518497 eV
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UHF HOMOb-LUMOb gap : 15.102091 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.179307
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<S**2> (exact) : 0.000000
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<S**2> : 0.937344
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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 -1.00237822 0.17727297 -0.11001147 0.10456095 0.00000000
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2 0.00620957 0.00615736 -0.24747002 -0.04360065 0.00000000
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3 0.00580013 0.01867188 2.66137609 0.27565604 0.00000000
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4 0.00175066 0.20130198 -2.18591675 -0.65942897 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.10700051
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.59337714
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7 -0.00061447 0.00176874 0.04624667 -0.12849651 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.38609659
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9 0.00000000 0.00000000 0.00000000 0.00000000 -2.14111952
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10 0.00213432 -0.01493032 -0.15899144 0.46231081 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.21746892
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12 0.00000000 0.00000000 0.00000000 0.00000000 1.20598567
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13 -0.00296815 -0.01497536 0.09804816 -0.27711766 0.00000000
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14 -0.00077571 -0.00051658 -0.02496483 0.00005508 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015855
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17 -0.00077571 -0.00051658 -0.02496483 0.00005508 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00087922
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19 -0.00064513 -0.00008525 -0.02175894 -0.00256379 0.00000000
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20 -0.00041398 0.00012499 -0.27427415 -0.02679565 0.00000000
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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 0.00121275
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23 -0.00041398 0.00012499 -0.27427415 -0.02679565 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00672535
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25 -0.00119455 -0.00282340 -0.28599796 -0.02321224 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.15586805
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.38656013
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28 -0.00033042 0.00255857 0.03094408 -0.08668394 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.06970631
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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 0.06967757
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.86437472
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33 -0.00033042 0.00255857 0.03094408 -0.08668394 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.38640074
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35 -0.00085830 0.00402894 0.06585217 -0.18624108 0.00000000
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36 -0.06552940 -0.74301667 -0.02366942 -0.00221977 0.00000000
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37 0.00607828 -0.02086058 -0.01207221 0.36019227 0.00000000
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|
38 0.01861839 0.77769863 0.25059912 -3.01428609 0.00000000
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39 0.01066561 -0.94849621 0.28124278 2.09596296 0.00000000
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|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.06992432
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|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.38776913
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|
42 0.00059224 0.00540860 -0.08409134 0.05735834 0.00000000
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|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.25442988
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|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.41095467
|
|
45 0.00074493 -0.02153835 0.30673094 -0.20158053 0.00000000
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.13133024
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.72829898
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48 0.00527442 0.01051705 -0.16637776 0.10299048 0.00000000
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|
49 -0.00031725 -0.00889478 -0.00423401 0.02617943 0.00000000
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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 0.00032602
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52 -0.00031725 -0.00889478 -0.00423401 0.02617943 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00180793
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54 -0.00029009 -0.00821995 -0.00177577 0.02236426 0.00000000
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55 -0.00023271 -0.07686668 -0.02645293 0.31759666 0.00000000
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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 -0.00212810
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58 -0.00023271 -0.07686668 -0.02645293 0.31759666 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01180148
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60 -0.00163661 -0.07954432 -0.03235914 0.33301367 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.10234654
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.25382424
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63 0.00009216 0.00356066 -0.05800188 0.03835521 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.04577076
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.04572986
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.56756826
|
|
68 0.00009216 0.00356066 -0.05800188 0.03835521 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.25359739
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70 0.00023546 0.00826863 -0.12260641 0.08225364 0.00000000
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6 7 8 9 10
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1 0.00000000 0.05371415 0.00000000 0.00000000 -0.37491512
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2 0.00000000 -0.05615873 0.00000000 0.00000000 -0.09026652
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3 0.00000000 0.40898377 0.00000000 0.00000000 0.82752834
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4 0.00000000 -0.22775414 0.00000000 0.00000000 -0.82184845
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|
5 -0.59337714 0.00000000 0.01427825 -0.39353176 0.00000000
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6 0.10700051 0.00000000 0.39353176 0.01427825 0.00000000
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7 0.00000000 -0.46782650 0.00000000 0.00000000 -0.58873882
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8 2.14111952 0.00000000 -0.05154070 1.42054566 0.00000000
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|
9 -0.38609659 0.00000000 -1.42054566 -0.05154070 0.00000000
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|
10 0.00000000 1.67040607 0.00000000 0.00000000 2.15517527
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|
11 -1.20598567 0.00000000 0.03128619 -0.86229818 0.00000000
|
|
12 0.21746892 0.00000000 0.86229818 0.03128619 0.00000000
|
|
13 0.00000000 -0.97418678 0.00000000 0.00000000 -1.50244238
|
|
14 0.00000000 0.00045184 0.00000000 0.00000000 -0.00780985
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00087922 0.00000000 0.00012294 -0.00338838 0.00000000
|
|
17 0.00000000 0.00045184 0.00000000 0.00000000 -0.00780985
|
|
18 -0.00015855 0.00000000 0.00338838 0.00012294 0.00000000
|
|
19 0.00000000 -0.01005708 0.00000000 0.00000000 -0.00607095
|
|
20 0.00000000 -0.05696690 0.00000000 0.00000000 -0.09442027
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00672535 0.00000000 -0.00077209 0.02128003 0.00000000
|
|
23 0.00000000 -0.05696690 0.00000000 0.00000000 -0.09442027
|
|
24 0.00121275 0.00000000 -0.02128003 -0.00077209 0.00000000
|
|
25 0.00000000 -0.01093160 0.00000000 0.00000000 -0.07714994
|
|
26 -0.86437472 0.00000000 0.02066994 -0.56969714 0.00000000
|
|
27 0.06970631 0.00000000 0.25477631 0.00924388 0.00000000
|
|
28 0.00000000 -0.30696225 0.00000000 0.00000000 -0.37222258
|
|
29 -0.38656013 0.00000000 0.00924388 -0.25477631 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.38640074 0.00000000 0.00923679 -0.25458089 0.00000000
|
|
32 0.15586805 0.00000000 0.56969714 0.02066994 0.00000000
|
|
33 0.00000000 -0.30696225 0.00000000 0.00000000 -0.37222258
|
|
34 0.06967757 0.00000000 0.25458089 0.00923679 0.00000000
|
|
35 0.00000000 -0.67565718 0.00000000 0.00000000 -0.84922045
|
|
36 0.00000000 0.12319220 0.00000000 0.00000000 0.25132030
|
|
37 0.00000000 -0.12044537 0.00000000 0.00000000 0.03982436
|
|
38 0.00000000 0.75408609 0.00000000 0.00000000 -0.55171101
|
|
39 0.00000000 -0.34082265 0.00000000 0.00000000 0.79058337
|
|
40 -0.38776913 0.00000000 -0.02459036 0.67775025 0.00000000
|
|
41 0.06992432 0.00000000 -0.67775025 -0.02459036 0.00000000
|
|
42 0.00000000 0.41028431 0.00000000 0.00000000 -0.70627567
|
|
43 1.41095467 0.00000000 0.08957954 -2.46895798 0.00000000
|
|
44 -0.25442988 0.00000000 2.46895798 0.08957954 0.00000000
|
|
45 0.00000000 -1.47636908 0.00000000 0.00000000 2.59691753
|
|
46 -0.72829898 0.00000000 -0.04942901 1.36234389 0.00000000
|
|
47 0.13133024 0.00000000 -1.36234389 -0.04942901 0.00000000
|
|
48 0.00000000 0.77605056 0.00000000 0.00000000 -1.68222864
|
|
49 0.00000000 -0.00167335 0.00000000 0.00000000 0.00495071
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00180793 0.00000000 0.00007674 -0.00211496 0.00000000
|
|
52 0.00000000 -0.00167335 0.00000000 0.00000000 0.00495071
|
|
53 0.00032602 0.00000000 0.00211496 0.00007674 0.00000000
|
|
54 0.00000000 -0.01225672 0.00000000 0.00000000 0.00469722
|
|
55 0.00000000 -0.09509038 0.00000000 0.00000000 0.05827186
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01180148 0.00000000 -0.00045390 0.01251021 0.00000000
|
|
58 0.00000000 -0.09509038 0.00000000 0.00000000 0.05827186
|
|
59 -0.00212810 0.00000000 -0.01251021 -0.00045390 0.00000000
|
|
60 0.00000000 -0.05141429 0.00000000 0.00000000 0.04182317
|
|
61 -0.56756826 0.00000000 -0.03578907 0.98640499 0.00000000
|
|
62 0.04577076 0.00000000 -0.44113372 -0.01600536 0.00000000
|
|
63 0.00000000 0.27167815 0.00000000 0.00000000 -0.45066105
|
|
64 -0.25382424 0.00000000 -0.01600536 0.44113372 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.25359739 0.00000000 -0.01600489 0.44112075 0.00000000
|
|
67 0.10234654 0.00000000 -0.98640499 -0.03578907 0.00000000
|
|
68 0.00000000 0.27167815 0.00000000 0.00000000 -0.45066105
|
|
69 0.04572986 0.00000000 -0.44112075 -0.01600489 0.00000000
|
|
70 0.00000000 0.59453153 0.00000000 0.00000000 -1.02144246
|
|
11 12 13 14 15
|
|
1 -2.70497948 0.85657086 -0.48369852 0.00000000 0.00000000
|
|
2 -1.25334957 0.54354990 -0.02316777 0.00000000 0.00000000
|
|
3 6.35267357 -2.44093112 0.83552855 0.00000000 0.00000000
|
|
4 -0.61575273 0.41244883 0.00317536 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -2.02725959 0.06603367
|
|
6 0.00000000 0.00000000 0.00000000 -0.06603367 -2.02725959
|
|
7 -0.03681345 -0.24365343 1.56372286 0.00000000 0.00000000
|
|
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26 27 28 29 30
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64 0.23075093 -2.09714857 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.23132067 -2.10232653 0.00000000 0.00000000 0.00000000
|
|
67 -4.68936676 -0.51597477 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.94110448 -0.04854473 0.09967132
|
|
69 -2.10232653 -0.23132067 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.26074750 -0.06087324 0.19428664
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.06552940 0.74301667 -0.02366942 -0.00221977 0.00000000
|
|
2 0.00607828 0.02086058 -0.01207221 0.36019227 0.00000000
|
|
3 0.01861839 -0.77769863 0.25059912 -3.01428609 0.00000000
|
|
4 0.01066561 0.94849621 0.28124278 2.09596296 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07452865
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.38691057
|
|
7 -0.00059224 0.00540860 0.08409134 -0.05735834 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.27118340
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 1.40783067
|
|
10 -0.00074493 -0.02153835 -0.30673094 0.20158053 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.13997798
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.72668645
|
|
13 -0.00527442 0.01051705 0.16637776 -0.10299048 0.00000000
|
|
14 -0.00031725 0.00889478 -0.00423401 0.02617943 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00034748
|
|
17 -0.00031725 0.00889478 -0.00423401 0.02617943 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00180393
|
|
19 -0.00029009 0.00821995 -0.00177577 0.02236426 0.00000000
|
|
20 -0.00023271 0.07686668 -0.02645293 0.31759666 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00226823
|
|
23 -0.00023271 0.07686668 -0.02645293 0.31759666 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01177535
|
|
25 -0.00163661 0.07954432 -0.03235914 0.33301367 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.10908578
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.25326225
|
|
28 -0.00009216 0.00356066 0.05800188 -0.03835521 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.04878464
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.04874104
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.56631161
|
|
33 -0.00009216 0.00356066 0.05800188 -0.03835521 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.25303590
|
|
35 -0.00023546 0.00826863 0.12260641 -0.08225364 0.00000000
|
|
36 -1.00237822 -0.17727297 -0.11001147 0.10456095 0.00000000
|
|
37 0.00620957 -0.00615736 -0.24747002 -0.04360065 0.00000000
|
|
38 0.00580013 -0.01867188 2.66137609 0.27565604 0.00000000
|
|
39 0.00175066 -0.20130198 -2.18591675 -0.65942897 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.11404621
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.59206334
|
|
42 0.00061447 0.00176874 -0.04624667 0.12849651 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.41152000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 2.13637887
|
|
45 -0.00213432 -0.01493032 0.15899144 -0.46231081 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.23178866
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.20331550
|
|
48 0.00296815 -0.01497536 -0.09804816 0.27711766 0.00000000
|
|
49 -0.00077571 0.00051658 -0.02496483 0.00005508 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016899
|
|
52 -0.00077571 0.00051658 -0.02496483 0.00005508 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00087727
|
|
54 -0.00064513 0.00008525 -0.02175894 -0.00256379 0.00000000
|
|
55 -0.00041398 -0.00012499 -0.27427415 -0.02679565 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00129260
|
|
58 -0.00041398 -0.00012499 -0.27427415 -0.02679565 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00671046
|
|
60 -0.00119455 0.00282340 -0.28599796 -0.02321224 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.16613154
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.38570425
|
|
63 0.00033042 0.00255857 -0.03094408 0.08668394 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.07429628
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.07426565
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.86246091
|
|
68 0.00033042 0.00255857 -0.03094408 0.08668394 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.38554521
|
|
70 0.00085830 0.00402894 -0.06585217 0.18624108 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.12319220 0.00000000 0.00000000 0.25132031
|
|
2 0.00000000 0.12044537 0.00000000 0.00000000 0.03982436
|
|
3 0.00000000 -0.75408609 0.00000000 0.00000000 -0.55171101
|
|
4 0.00000000 0.34082265 0.00000000 0.00000000 0.79058337
|
|
5 0.38691057 0.00000000 -0.11745922 -0.66794717 0.00000000
|
|
6 -0.07452865 0.00000000 0.66794717 -0.11745922 0.00000000
|
|
7 0.00000000 0.41028431 0.00000000 0.00000000 0.70627567
|
|
8 -1.40783067 0.00000000 0.42788902 2.43324660 0.00000000
|
|
9 0.27118340 0.00000000 -2.43324660 0.42788902 0.00000000
|
|
10 0.00000000 -1.47636908 0.00000000 0.00000000 -2.59691753
|
|
11 0.72668645 0.00000000 -0.23610446 -1.34263874 0.00000000
|
|
12 -0.13997798 0.00000000 1.34263874 -0.23610446 0.00000000
|
|
13 0.00000000 0.77605056 0.00000000 0.00000000 1.68222864
|
|
14 0.00000000 0.00167335 0.00000000 0.00000000 0.00495071
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00180393 0.00000000 -0.00036654 -0.00208437 0.00000000
|
|
17 0.00000000 0.00167335 0.00000000 0.00000000 0.00495071
|
|
18 0.00034748 0.00000000 0.00208437 -0.00036654 0.00000000
|
|
19 0.00000000 0.01225672 0.00000000 0.00000000 0.00469722
|
|
20 0.00000000 0.09509038 0.00000000 0.00000000 0.05827186
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01177535 0.00000000 0.00216811 0.01232926 0.00000000
|
|
23 0.00000000 0.09509038 0.00000000 0.00000000 0.05827186
|
|
24 -0.00226823 0.00000000 -0.01232926 0.00216811 0.00000000
|
|
25 0.00000000 0.05141429 0.00000000 0.00000000 0.04182317
|
|
26 0.56631161 0.00000000 -0.17095142 -0.97213748 0.00000000
|
|
27 -0.04878464 0.00000000 0.43475310 -0.07645180 0.00000000
|
|
28 0.00000000 0.27167815 0.00000000 0.00000000 0.45066105
|
|
29 0.25326225 0.00000000 -0.07645180 -0.43475310 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.25303590 0.00000000 -0.07644955 -0.43474031 0.00000000
|
|
32 -0.10908578 0.00000000 0.97213748 -0.17095142 0.00000000
|
|
33 0.00000000 0.27167815 0.00000000 0.00000000 0.45066105
|
|
34 -0.04874104 0.00000000 0.43474031 -0.07644955 0.00000000
|
|
35 0.00000000 0.59453153 0.00000000 0.00000000 1.02144246
|
|
36 0.00000000 -0.05371415 0.00000000 0.00000000 -0.37491512
|
|
37 0.00000000 0.05615873 0.00000000 0.00000000 -0.09026652
|
|
38 0.00000000 -0.40898377 0.00000000 0.00000000 0.82752834
|
|
39 0.00000000 0.22775414 0.00000000 0.00000000 -0.82184845
|
|
40 0.59206334 0.00000000 0.06820202 0.38783966 0.00000000
|
|
41 -0.11404621 0.00000000 -0.38783966 0.06820202 0.00000000
|
|
42 0.00000000 -0.46782650 0.00000000 0.00000000 0.58873882
|
|
43 -2.13637887 0.00000000 -0.24619127 -1.39999867 0.00000000
|
|
44 0.41152000 0.00000000 1.39999867 -0.24619127 0.00000000
|
|
45 0.00000000 1.67040607 0.00000000 0.00000000 -2.15517527
|
|
46 1.20331550 0.00000000 0.14944277 0.84982577 0.00000000
|
|
47 -0.23178866 0.00000000 -0.84982577 0.14944277 0.00000000
|
|
48 0.00000000 -0.97418678 0.00000000 0.00000000 1.50244238
|
|
49 0.00000000 -0.00045184 0.00000000 0.00000000 -0.00780985
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00087727 0.00000000 -0.00058723 -0.00333937 0.00000000
|
|
52 0.00000000 -0.00045184 0.00000000 0.00000000 -0.00780985
|
|
53 -0.00016899 0.00000000 0.00333937 -0.00058723 0.00000000
|
|
54 0.00000000 0.01005708 0.00000000 0.00000000 -0.00607095
|
|
55 0.00000000 0.05696690 0.00000000 0.00000000 -0.09442027
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00671046 0.00000000 0.00368799 0.02097223 0.00000000
|
|
58 0.00000000 0.05696690 0.00000000 0.00000000 -0.09442027
|
|
59 0.00129260 0.00000000 -0.02097223 0.00368799 0.00000000
|
|
60 0.00000000 0.01093160 0.00000000 0.00000000 -0.07714994
|
|
61 0.86246091 0.00000000 0.09873281 0.56145696 0.00000000
|
|
62 -0.07429628 0.00000000 -0.25109118 0.04415465 0.00000000
|
|
63 0.00000000 -0.30696225 0.00000000 0.00000000 0.37222258
|
|
64 0.38570425 0.00000000 0.04415465 0.25109118 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.38554521 0.00000000 0.04412079 0.25089860 0.00000000
|
|
67 -0.16613154 0.00000000 -0.56145696 0.09873281 0.00000000
|
|
68 0.00000000 -0.30696225 0.00000000 0.00000000 0.37222258
|
|
69 -0.07426565 0.00000000 -0.25089860 0.04412079 0.00000000
|
|
70 0.00000000 -0.67565718 0.00000000 0.00000000 0.84922045
|
|
11 12 13 14 15
|
|
1 0.94594779 2.77320882 0.59801558 0.00000000 0.00000000
|
|
2 0.28516403 1.31237876 0.06706766 0.00000000 0.00000000
|
|
3 -1.72612448 -6.49743167 -1.09793928 0.00000000 0.00000000
|
|
4 -0.01364357 0.63815883 0.11522144 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.06016674 0.65512407
|
|
6 0.00000000 0.00000000 0.00000000 -0.65512407 -0.06016674
|
|
7 0.22604426 -0.08620854 -1.24767381 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.22694004 -2.47103127
|
|
9 0.00000000 0.00000000 0.00000000 2.47103127 0.22694004
|
|
10 -0.84720725 0.33073212 4.58959340 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.03298961 0.35920657
|
|
12 0.00000000 0.00000000 0.00000000 -0.35920657 -0.03298961
|
|
13 0.38403382 -0.23867716 -0.76746164 0.00000000 0.00000000
|
|
14 0.01867502 0.05781091 0.06032805 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00282627 -0.03077379
|
|
17 0.01867502 0.05781091 0.06032805 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.03077379 0.00282627
|
|
19 0.02084780 0.05639826 -0.07002164 0.00000000 0.00000000
|
|
20 0.26767177 0.96128484 -0.08252641 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.01923348 0.20942330
|
|
23 0.26767177 0.96128484 -0.08252641 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 -0.20942330 -0.01923348
|
|
25 0.22895519 0.98625714 0.72251100 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -0.08928557 0.97218384
|
|
27 0.00000000 0.00000000 0.00000000 -0.43477383 -0.03992972
|
|
28 0.14187504 -0.05048668 -0.85047587 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 -0.03992972 0.43477383
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 -0.04008025 0.43641286
|
|
32 0.00000000 0.00000000 0.00000000 -0.97218384 -0.08928557
|
|
33 0.14187504 -0.05048668 -0.85047587 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.43641286 -0.04008025
|
|
35 0.33048449 -0.12403826 -1.83677714 0.00000000 0.00000000
|
|
36 2.70497948 -0.85657086 0.48369852 0.00000000 0.00000000
|
|
37 1.25334957 -0.54354990 0.02316777 0.00000000 0.00000000
|
|
38 -6.35267357 2.44093112 -0.83552855 0.00000000 0.00000000
|
|
39 0.61575273 -0.41244883 -0.00317536 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 -0.18550202 2.01983437
|
|
41 0.00000000 0.00000000 0.00000000 -2.01983437 -0.18550202
|
|
42 -0.03681345 -0.24365343 1.56372286 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.70460846 -7.67211247
|
|
44 0.00000000 0.00000000 0.00000000 7.67211247 0.70460846
|
|
45 0.13747427 0.92046951 -5.82249035 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -0.13175565 1.43461827
|
|
47 0.00000000 0.00000000 0.00000000 -1.43461827 -0.13175565
|
|
48 0.03336549 -0.42312541 1.09810963 0.00000000 0.00000000
|
|
49 0.05577723 -0.01928446 0.05874654 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 -0.00157586 0.01715873
|
|
52 0.05577723 -0.01928446 0.05874654 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 -0.01715873 -0.00157586
|
|
54 0.05495530 -0.01371501 -0.07379128 0.00000000 0.00000000
|
|
55 0.90515257 -0.33210188 -0.13478689 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.01078535 -0.11743601
|
|
58 0.90515257 -0.33210188 -0.13478689 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.11743601 0.01078535
|
|
60 0.90791794 -0.40168306 0.71823593 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.27414280 2.98499738
|
|
62 0.00000000 0.00000000 0.00000000 -1.33493141 -0.12260039
|
|
63 -0.02548129 -0.15187535 1.05487793 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -0.12260039 1.33493141
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 -0.12278385 1.33692907
|
|
67 0.00000000 0.00000000 0.00000000 -2.98499738 -0.27414280
|
|
68 -0.02548129 -0.15187535 1.05487793 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -1.33692907 -0.12278385
|
|
70 -0.05609004 -0.35581100 2.30238141 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.14774436 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.02598296 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 -0.20809790 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.42002334 0.00000000 0.00000000
|
|
5 -1.40187342 -1.40679924 0.00000000 -0.60145913 -0.57960689
|
|
6 1.40679924 -1.40187342 0.00000000 -0.57960689 0.60145913
|
|
7 0.00000000 0.00000000 1.51806481 0.00000000 0.00000000
|
|
8 5.30050409 5.31912870 0.00000000 2.27164403 2.18911054
|
|
9 -5.31912870 5.30050409 0.00000000 2.18911054 -2.27164403
|
|
10 0.00000000 0.00000000 -5.80584731 0.00000000 0.00000000
|
|
11 -0.99488472 -0.99838049 0.00000000 -0.46026096 -0.44353873
|
|
12 0.99838049 -0.99488472 0.00000000 -0.44353873 0.46026096
|
|
13 0.00000000 0.00000000 1.50019597 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 -0.01155138 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00452913 0.00454505 0.00000000 -0.07267805 -0.07003751
|
|
17 0.00000000 0.00000000 -0.01155138 0.00000000 0.00000000
|
|
18 -0.00454505 0.00452913 0.00000000 -0.07003751 0.07267805
|
|
19 0.00000000 0.00000000 0.02491577 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.10863029 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.02439798 -0.02448371 0.00000000 0.49077177 0.47294103
|
|
23 0.00000000 0.00000000 0.10863029 0.00000000 0.00000000
|
|
24 0.02448371 -0.02439798 0.00000000 0.47294103 -0.49077177
|
|
25 0.00000000 0.00000000 -0.20513621 0.00000000 0.00000000
|
|
26 -2.06652253 -2.07378376 0.00000000 -0.89070420 -0.85834309
|
|
27 0.92742429 -0.92417697 0.00000000 -0.38386270 0.39833503
|
|
28 0.00000000 0.00000000 0.98083026 0.00000000 0.00000000
|
|
29 -0.92417697 -0.92742429 0.00000000 -0.39833503 -0.38386270
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.92663421 -0.92989017 0.00000000 -0.39092022 -0.37671729
|
|
32 2.07378376 -2.06652253 0.00000000 -0.85834309 0.89070420
|
|
33 0.00000000 0.00000000 0.98083026 0.00000000 0.00000000
|
|
34 0.92989017 -0.92663421 0.00000000 -0.37671729 0.39092022
|
|
35 0.00000000 0.00000000 2.22789748 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 -0.28543688 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 -0.04023810 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.56270861 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 -0.46775166 0.00000000 0.00000000
|
|
40 0.59919391 0.60129932 0.00000000 -0.24490953 -0.23601146
|
|
41 -0.60129932 0.59919391 0.00000000 -0.23601146 0.24490953
|
|
42 0.00000000 0.00000000 1.59359014 0.00000000 0.00000000
|
|
43 -2.27960367 -2.28761361 0.00000000 0.92631077 0.89265600
|
|
44 2.28761361 -2.27960367 0.00000000 0.89265600 -0.92631077
|
|
45 0.00000000 0.00000000 -6.16805474 0.00000000 0.00000000
|
|
46 0.49835169 0.50010277 0.00000000 -0.19058788 -0.18366343
|
|
47 -0.50010277 0.49835169 0.00000000 -0.18366343 0.19058788
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36 37 38 39 40
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|
47 0.00000000 0.00000000 -0.01205134 -0.09691603 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.52652332
|
|
49 0.00258121 0.25554917 0.00000000 0.00000000 -0.42514481
|
|
50 0.29508276 -0.00298052 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.77066122 -0.09583040 0.00000000
|
|
52 -0.00258121 -0.25554917 0.00000000 0.00000000 -0.42514481
|
|
53 0.00000000 0.00000000 -0.09583040 -0.77066122 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.90111238
|
|
55 -0.00129025 -0.12773915 0.00000000 0.00000000 0.41769277
|
|
56 -0.14750047 0.00148985 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.40827356 0.05076812 0.00000000
|
|
58 0.00129025 0.12773915 0.00000000 0.00000000 0.41769277
|
|
59 0.00000000 0.00000000 0.05076812 0.40827356 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.49567277
|
|
61 0.00000000 0.00000000 0.11535772 -0.01434454 0.00000000
|
|
62 0.00000000 0.00000000 -0.00641507 -0.05158954 0.00000000
|
|
63 0.00003717 0.00367948 0.00000000 0.00000000 0.20329385
|
|
64 0.00000000 0.00000000 0.05158954 -0.00641507 0.00000000
|
|
65 0.00424870 -0.00004291 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.09165713 -0.01139741 0.00000000
|
|
67 0.00000000 0.00000000 -0.01434454 -0.11535772 0.00000000
|
|
68 -0.00003717 -0.00367948 0.00000000 0.00000000 0.20329385
|
|
69 0.00000000 0.00000000 -0.01139741 -0.09165713 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.70971302
|
|
61 62 63 64 65
|
|
1 5.24154408 5.07010607 0.00000000 0.00000000 12.72167146
|
|
2 -1.29055979 -1.05862346 0.00000000 0.00000000 -2.78501972
|
|
3 -3.36278228 -3.46762499 0.00000000 0.00000000 -8.52960827
|
|
4 -1.43832432 -1.25955965 0.00000000 0.00000000 -3.32373009
|
|
5 0.00000000 0.00000000 -0.05219483 0.49126531 0.00000000
|
|
6 0.00000000 0.00000000 -0.49126531 -0.05219483 0.00000000
|
|
7 -0.57133314 -0.35978322 0.00000000 0.00000000 0.52640875
|
|
8 0.00000000 0.00000000 0.36161372 -3.40356051 0.00000000
|
|
9 0.00000000 0.00000000 3.40356051 0.36161372 0.00000000
|
|
10 3.84010264 2.59557754 0.00000000 0.00000000 -3.56869097
|
|
11 0.00000000 0.00000000 -0.02365421 0.22263683 0.00000000
|
|
12 0.00000000 0.00000000 -0.22263683 -0.02365421 0.00000000
|
|
13 -0.26410084 -0.20762529 0.00000000 0.00000000 0.24481012
|
|
14 -0.20466721 -0.25824217 0.00000000 0.00000000 -0.52694060
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00105871 0.00996471 0.00000000
|
|
17 -0.20466721 -0.25824217 0.00000000 0.00000000 -0.52694060
|
|
18 0.00000000 0.00000000 -0.00996471 -0.00105871 0.00000000
|
|
19 -0.10693481 -0.13911734 0.00000000 0.00000000 -0.52843020
|
|
20 0.34867900 0.38740688 0.00000000 0.00000000 0.85266228
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00170303 -0.01602917 0.00000000
|
|
23 0.34867900 0.38740688 0.00000000 0.00000000 0.85266228
|
|
24 0.00000000 0.00000000 0.01602917 0.00170303 0.00000000
|
|
25 0.31013569 0.27381811 0.00000000 0.00000000 0.84453258
|
|
26 0.00000000 0.00000000 -0.20502056 1.92968309 0.00000000
|
|
27 0.00000000 0.00000000 -0.86298051 -0.09168798 0.00000000
|
|
28 -0.94098374 -0.63809834 0.00000000 0.00000000 0.89468477
|
|
29 0.00000000 0.00000000 -0.09168798 0.86298051 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.09125578 0.85891255 0.00000000
|
|
32 0.00000000 0.00000000 -1.92968309 -0.20502056 0.00000000
|
|
33 -0.94098374 -0.63809834 0.00000000 0.00000000 0.89468477
|
|
34 0.00000000 0.00000000 -0.85891255 -0.09125578 0.00000000
|
|
35 -2.16423873 -1.49426533 0.00000000 0.00000000 2.01400820
|
|
36 10.85923074 -9.88919284 0.00000000 -0.00000000 0.56140390
|
|
37 -2.47666834 2.10942760 0.00000000 0.00000000 -0.21993325
|
|
38 -7.18385138 6.72504176 0.00000000 0.00000000 -0.27369969
|
|
39 -2.88240618 2.53082764 0.00000000 0.00000000 -0.21751103
|
|
40 0.00000000 0.00000000 -0.13337726 1.25536598 0.00000000
|
|
41 0.00000000 0.00000000 -1.25536598 -0.13337726 0.00000000
|
|
42 0.59816451 0.78164661 0.00000000 0.00000000 -0.36590354
|
|
43 0.00000000 0.00000000 0.88109433 -8.29298703 0.00000000
|
|
44 0.00000000 0.00000000 8.29298703 0.88109433 0.00000000
|
|
45 -3.92932642 -5.11788792 0.00000000 -0.00000000 2.53505172
|
|
46 0.00000000 0.00000000 -0.06485188 0.61039524 0.00000000
|
|
47 0.00000000 0.00000000 -0.61039524 -0.06485188 0.00000000
|
|
48 0.30186706 0.36390394 0.00000000 0.00000000 -0.21158101
|
|
49 -0.45695135 0.42021403 0.00000000 0.00000000 0.02394503
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00039026 0.00367314 0.00000000
|
|
52 -0.45695135 0.42021403 0.00000000 0.00000000 0.02394503
|
|
53 0.00000000 0.00000000 -0.00367314 -0.00039026 0.00000000
|
|
54 -0.34044377 0.43267081 0.00000000 0.00000000 -0.04196046
|
|
55 0.74660050 -0.68046844 0.00000000 0.00000000 -0.00244895
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00001589 -0.00014953 0.00000000
|
|
58 0.74660050 -0.68046844 0.00000000 0.00000000 -0.00244895
|
|
59 0.00000000 0.00000000 0.00014953 0.00001589 0.00000000
|
|
60 0.67246329 -0.66685896 0.00000000 0.00000000 0.07941185
|
|
61 0.00000000 -0.00000000 -0.49396356 4.64925631 0.00000000
|
|
62 0.00000000 0.00000000 -2.07921063 -0.22090722 0.00000000
|
|
63 0.95833517 1.27316582 0.00000000 0.00000000 -0.62946700
|
|
64 0.00000000 0.00000000 -0.22090722 2.07921063 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.22097986 2.07989438 0.00000000
|
|
67 0.00000000 0.00000000 -4.64925631 -0.49396356 0.00000000
|
|
68 0.95833517 1.27316582 0.00000000 0.00000000 -0.62946700
|
|
69 0.00000000 0.00000000 -2.07989438 -0.22097986 0.00000000
|
|
70 2.20693161 2.86589063 0.00000000 0.00000000 -1.44611776
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 1.55337672 53.34878858 -55.61767556
|
|
2 0.00000000 0.00000000 -0.27341895 -25.88463796 26.82425068
|
|
3 0.00000000 0.00000000 -0.94969272 -31.39479677 33.06579523
|
|
4 0.00000000 0.00000000 -0.56231837 -15.06907988 15.48572969
|
|
5 0.93297065 -0.89222466 0.00000000 0.00000000 0.00000000
|
|
6 -0.89222466 -0.93297065 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.34450458 0.02412578 0.10332942
|
|
8 -6.10551292 5.83886450 0.00000000 0.00000000 0.00000000
|
|
9 5.83886450 6.10551292 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 7.86302345 -0.11387643 -0.40890630
|
|
11 0.46970410 -0.44919053 0.00000000 0.00000000 0.00000000
|
|
12 -0.44919053 -0.46970410 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.73670469 0.03175746 0.11872966
|
|
14 0.00000000 0.00000000 -0.07834031 3.45473172 -3.58065036
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.01117406 0.01068605 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.07834031 3.45473172 -3.58065036
|
|
18 0.01068605 0.01117406 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.16550427 3.48340004 -3.58300805
|
|
20 0.00000000 0.00000000 0.07213990 3.22747798 -3.42627890
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01220286 -0.01166992 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.07213990 3.22747798 -3.42627890
|
|
24 -0.01166992 -0.01220286 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.11197743 3.22697729 -3.36772164
|
|
26 3.40951660 -3.26061146 0.00000000 0.00000000 0.00000000
|
|
27 -1.45818978 -1.52478218 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.94110448 0.04854473 0.09967132
|
|
29 1.52478218 -1.45818978 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.52854694 -1.46179012 0.00000000 0.00000000 0.00000000
|
|
32 -3.26061146 -3.40951660 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.94110448 0.04854473 0.09967132
|
|
34 -1.46179012 -1.52854694 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.26074750 0.06087324 0.19428664
|
|
36 0.00000000 0.00000000 -1.35000009 54.12857821 54.85557880
|
|
37 0.00000000 0.00000000 0.21928336 -26.26129812 -26.45520562
|
|
38 0.00000000 0.00000000 0.82582363 -31.85915212 -32.61793106
|
|
39 0.00000000 0.00000000 0.50586181 -15.28603119 -15.27037659
|
|
40 -0.43770082 0.41858495 0.00000000 0.00000000 0.00000000
|
|
41 0.41858495 0.43770082 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.22285977 -0.02253809 0.10369222
|
|
43 2.75358252 -2.63332425 0.00000000 0.00000000 0.00000000
|
|
44 -2.63332425 -2.75358252 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 7.00091145 0.10751250 -0.41051288
|
|
46 -0.23143670 0.22132908 0.00000000 0.00000000 0.00000000
|
|
47 0.22132908 0.23143670 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.67381802 -0.03004544 0.11917303
|
|
49 0.00000000 0.00000000 0.06892859 3.50512862 3.53153006
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01267908 0.01212534 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.06892859 3.50512862 3.53153006
|
|
53 0.01212534 0.01267908 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.16981933 3.53376038 3.53349285
|
|
55 0.00000000 0.00000000 -0.05697472 3.27585190 3.38049906
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01661541 -0.01588976 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.05697472 3.27585190 3.38049906
|
|
59 -0.01588976 -0.01661541 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.10672175 3.27459138 3.32194689
|
|
61 -1.52253447 1.45604023 0.00000000 0.00000000 0.00000000
|
|
62 0.65116099 0.68089811 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.72714796 -0.04698065 0.10034108
|
|
64 -0.68089811 0.65116099 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.68561862 0.65567534 0.00000000 0.00000000 0.00000000
|
|
67 1.45604023 1.52253447 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.72714796 -0.04698065 0.10034108
|
|
69 0.65567534 0.68561862 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -3.77223940 -0.05783450 0.19514121
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49918790
|
|
2 0.05580372
|
|
3 0.25124259
|
|
4 0.35017014
|
|
5 0.44630958
|
|
6 0.44630958
|
|
7 0.48701543
|
|
8 0.58966724
|
|
9 0.58966724
|
|
10 0.81862472
|
|
11 1.13319608
|
|
12 1.24088888
|
|
13 1.76717081
|
|
14 1.81757297
|
|
15 1.81757297
|
|
16 1.89331526
|
|
17 1.89331526
|
|
18 1.97660598
|
|
19 1.99302377
|
|
20 1.99302377
|
|
21 2.06222257
|
|
22 2.06222257
|
|
23 2.08891781
|
|
24 2.11741124
|
|
25 2.11741124
|
|
26 2.27096304
|
|
27 2.27096304
|
|
28 2.77360349
|
|
29 3.08028329
|
|
30 3.15495181
|
|
31 4.32926856
|
|
32 4.42481465
|
|
33 4.42481465
|
|
34 4.50739619
|
|
35 4.50739619
|
|
36 4.77768035
|
|
37 6.04215795
|
|
38 6.04638675
|
|
39 6.04638675
|
|
40 6.05370622
|
|
41 6.05370622
|
|
42 6.05406481
|
|
43 6.05406481
|
|
44 6.08509198
|
|
45 6.08509198
|
|
46 6.08527452
|
|
47 6.08527452
|
|
48 6.10394401
|
|
49 6.10394401
|
|
50 6.19263069
|
|
51 8.06458804
|
|
52 8.06458804
|
|
53 8.06655374
|
|
54 8.11661773
|
|
55 8.11661773
|
|
56 8.16545495
|
|
57 8.16545495
|
|
58 8.26173837
|
|
59 8.26173837
|
|
60 8.67617369
|
|
61 9.62168092
|
|
62 9.68234855
|
|
63 9.69486852
|
|
64 9.69486852
|
|
65 9.72856169
|
|
66 9.75609918
|
|
67 9.75609918
|
|
68 9.94634399
|
|
69 22.19849611
|
|
70 23.01493555
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49918790
|
|
2 0.05580372
|
|
3 0.25124259
|
|
4 0.35017014
|
|
5 0.44630958
|
|
6 0.44630958
|
|
7 0.48701543
|
|
8 0.58966724
|
|
9 0.58966724
|
|
10 0.81862472
|
|
11 1.13319608
|
|
12 1.24088888
|
|
13 1.76717081
|
|
14 1.81757297
|
|
15 1.81757297
|
|
16 1.89331526
|
|
17 1.89331526
|
|
18 1.97660598
|
|
19 1.99302377
|
|
20 1.99302377
|
|
21 2.06222257
|
|
22 2.06222257
|
|
23 2.08891781
|
|
24 2.11741124
|
|
25 2.11741124
|
|
26 2.27096304
|
|
27 2.27096304
|
|
28 2.77360349
|
|
29 3.08028329
|
|
30 3.15495181
|
|
31 4.32926856
|
|
32 4.42481465
|
|
33 4.42481465
|
|
34 4.50739619
|
|
35 4.50739619
|
|
36 4.77768035
|
|
37 6.04215795
|
|
38 6.04638675
|
|
39 6.04638675
|
|
40 6.05370622
|
|
41 6.05370622
|
|
42 6.05406481
|
|
43 6.05406481
|
|
44 6.08509198
|
|
45 6.08509198
|
|
46 6.08527452
|
|
47 6.08527452
|
|
48 6.10394401
|
|
49 6.10394401
|
|
50 6.19263069
|
|
51 8.06458804
|
|
52 8.06458804
|
|
53 8.06655374
|
|
54 8.11661773
|
|
55 8.11661773
|
|
56 8.16545495
|
|
57 8.16545495
|
|
58 8.26173837
|
|
59 8.26173837
|
|
60 8.67617369
|
|
61 9.62168092
|
|
62 9.68234855
|
|
63 9.69486852
|
|
64 9.69486852
|
|
65 9.72856169
|
|
66 9.75609918
|
|
67 9.75609918
|
|
68 9.94634399
|
|
69 22.19849611
|
|
70 23.01493555
|
|
|
|
Total CPU time for UHF = 1.918 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.071 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.318144 | 8.657138 |
|
|
| 2 | 0.334578 | 9.104329 |
|
|
| 3 | 0.462256 | 12.578625 |
|
|
| 4 | 0.478875 | 13.030863 |
|
|
| 5 | 0.572192 | 15.570150 |
|
|
| 6 | 0.572192 | 15.570150 |
|
|
| 7 | 0.604995 | 16.462741 |
|
|
| 8 | 0.604995 | 16.462741 |
|
|
| 9 | 0.628297 | 17.096820 |
|
|
| 10 | 0.639092 | 17.390579 |
|
|
| 11 | 0.660613 | 17.976197 |
|
|
| 12 | 0.677839 | 18.444937 |
|
|
| 13 | 0.835748 | 22.741858 |
|
|
| 14 | 0.835748 | 22.741858 |
|
|
| 15 | 0.843274 | 22.946657 |
|
|
| 16 | 0.843274 | 22.946657 |
|
|
| 17 | 1.026314 | 27.927413 |
|
|
| 18 | 1.036321 | 28.199735 |
|
|
| 19 | 1.242163 | 33.800971 |
|
|
| 20 | 1.247004 | 33.932709 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -1.037675 1.076770 0.240176
|
|
3 0.000000 -0.000000 -0.482126 0.232446 0.071633
|
|
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 0.468208 1.255243 -0.000000 1.794855 0.723918
|
|
8 -1.255243 0.468208 -0.000000 1.794855 0.723918
|
|
9 0.000000 -0.000000 0.659581 0.435048 0.182226
|
|
10 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
11 -0.000000 0.000000 0.530768 0.281715 0.124070
|
|
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
13 0.001140 -0.105844 0.000000 0.011204 0.006243
|
|
14 -0.105844 -0.001140 0.000000 0.011204 0.006243
|
|
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 -0.211366 0.044675 0.030865
|
|
19 -0.000000 0.000000 0.041675 0.001737 0.001438
|
|
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 8.657138 eV f = 0.0000 <S**2> = 0.2339
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.691563
|
|
1A -> 4A = 0.107362
|
|
1B -> 2B = -0.691563
|
|
1B -> 4B = 0.107362
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.104329 eV f = 0.2402 <S**2> = 0.1763
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.691568
|
|
1A -> 7A = -0.104791
|
|
1B -> 2B = -0.691568
|
|
1B -> 7B = -0.104791
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.578625 eV f = 0.0716 <S**2> = 1.0741
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.695546
|
|
1B -> 3B = -0.695546
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.030863 eV f = 0.0000 <S**2> = 0.9964
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.699693
|
|
1B -> 3B = -0.699693
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.570150 eV f = 0.0000 <S**2> = 1.1398
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.129550
|
|
1A -> 6A = 0.670583
|
|
1A -> 9A = 0.169919
|
|
1B -> 5B = 0.121570
|
|
1B -> 6B = 0.672075
|
|
1B -> 9B = 0.153904
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.570150 eV f = 0.0000 <S**2> = 1.1398
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.670583
|
|
1A -> 6A = 0.129550
|
|
1A -> 8A = -0.169919
|
|
1B -> 5B = -0.672075
|
|
1B -> 6B = 0.121570
|
|
1B -> 8B = -0.153904
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.462741 eV f = 0.7239 <S**2> = 0.8831
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.661816
|
|
1A -> 6A = 0.119481
|
|
1A -> 8A = -0.205100
|
|
1B -> 5B = 0.663190
|
|
1B -> 6B = -0.111605
|
|
1B -> 8B = 0.186353
|
|
1B -> 9B = -0.109460
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.462741 eV f = 0.7239 <S**2> = 0.8831
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.119481
|
|
1A -> 6A = -0.661816
|
|
1A -> 9A = -0.205100
|
|
1B -> 5B = 0.111605
|
|
1B -> 6B = 0.663190
|
|
1B -> 8B = 0.109460
|
|
1B -> 9B = 0.186353
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 17.096820 eV f = 0.1822 <S**2> = 1.0696
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.132749
|
|
1A -> 4A = 0.473688
|
|
1A -> 7A = 0.490475
|
|
1B -> 2B = -0.132749
|
|
1B -> 4B = -0.473688
|
|
1B -> 7B = 0.490475
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 17.390579 eV f = 0.0000 <S**2> = 0.9460
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.123165
|
|
1A -> 4A = -0.669119
|
|
1A -> 7A = -0.187605
|
|
1B -> 2B = -0.123165
|
|
1B -> 4B = -0.669119
|
|
1B -> 7B = 0.187605
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 17.976197 eV f = 0.1241 <S**2> = 0.9095
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.514020
|
|
1A -> 7A = 0.470533
|
|
1A -> 10A = 0.111874
|
|
1B -> 4B = 0.514020
|
|
1B -> 7B = 0.470533
|
|
1B -> 10B = -0.111874
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.444937 eV f = 0.0000 <S**2> = 0.7449
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.193067
|
|
1A -> 7A = 0.660692
|
|
1A -> 10A = 0.143550
|
|
1B -> 4B = -0.193067
|
|
1B -> 7B = -0.660692
|
|
1B -> 10B = 0.143550
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 22.741858 eV f = 0.0062 <S**2> = 1.1156
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.213269
|
|
1A -> 8A = 0.671506
|
|
1B -> 5B = 0.212768
|
|
1B -> 8B = -0.663306
|
|
1B -> 9B = 0.109293
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 22.741858 eV f = 0.0062 <S**2> = 1.1156
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.213269
|
|
1A -> 9A = -0.671506
|
|
1B -> 6B = -0.212768
|
|
1B -> 8B = 0.109293
|
|
1B -> 9B = 0.663306
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 22.946657 eV f = 0.0000 <S**2> = 0.8612
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.178628
|
|
1A -> 8A = -0.683112
|
|
1B -> 5B = 0.178306
|
|
1B -> 8B = -0.668378
|
|
1B -> 9B = 0.141120
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 22.946657 eV f = 0.0000 <S**2> = 0.8612
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.178628
|
|
1A -> 9A = -0.683112
|
|
1B -> 6B = 0.178306
|
|
1B -> 8B = -0.141120
|
|
1B -> 9B = -0.668378
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 27.927413 eV f = 0.0000 <S**2> = 1.2009
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.135563
|
|
1A -> 10A = -0.684566
|
|
1B -> 7B = -0.135563
|
|
1B -> 10B = -0.684566
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 28.199735 eV f = 0.0309 <S**2> = 0.7954
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.129056
|
|
1A -> 10A = -0.686243
|
|
1B -> 7B = 0.129056
|
|
1B -> 10B = 0.686243
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.800971 eV f = 0.0014 <S**2> = 1.0593
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.687260
|
|
1A -> 12A = 0.124229
|
|
1B -> 11B = -0.687260
|
|
1B -> 12B = 0.124229
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.932709 eV f = 0.0000 <S**2> = 0.9664
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.680630
|
|
1A -> 12A = -0.160924
|
|
1B -> 11B = -0.680630
|
|
1B -> 12B = 0.160924
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.110730
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 18.156 seconds
|
|
|