2607 lines
185 KiB
Plaintext
2607 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000102 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.487388 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 5.0077742325
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------------------
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Nuclear repulsion energy = 0.1996895135
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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 = 1.964 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 | -0.8413920719 | -0.4211654786 | 1.000000 |
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| 2 | -0.8848418432 | -0.4120525560 | 0.059985 |
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| 3 | -0.9359289143 | -0.4736677821 | 0.072451 |
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| 4 | -0.9807091737 | -0.5487811969 | 0.048267 |
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| 5 | -0.9963117977 | -0.5910354654 | 0.022062 |
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| 6 | -0.9996400396 | -0.6095163741 | 0.008918 |
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| 7 | -1.0002447642 | -0.6173711648 | 0.003590 |
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| 8 | -1.0003502604 | -0.6207221130 | 0.001457 |
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| 9 | -1.0003685435 | -0.6221522093 | 0.000628 |
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| 10 | -1.0003717179 | -0.6227609810 | 0.000269 |
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| 11 | -1.0003722707 | -0.6230193040 | 0.000114 |
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| 12 | -1.0003723672 | -0.6231286060 | 0.000048 |
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| 13 | -1.0003723841 | -0.6231747466 | 0.000020 |
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| 14 | -1.0003723871 | -0.6231941890 | 0.000009 |
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| 15 | -1.0003723876 | -0.6232023700 | 0.000004 |
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| 16 | -1.0003723877 | -0.6232058087 | 0.000002 |
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| 17 | -1.0003723877 | -0.6232072530 | 0.000001 |
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| 18 | -1.0003723877 | -0.6232078592 | 0.000000 |
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| 19 | -1.0003723877 | -0.6232081135 | 0.000000 |
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| 20 | -1.0003723877 | -0.6232082201 | 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: -1.4004966913 au
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One-electron a energy: -0.7002483456 au
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One-electron b energy: -0.7002483456 au
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Kinetic energy: 0.9960494112 au
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Kinetic a energy: 0.4980247056 au
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Kinetic b energy: 0.4980247056 au
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Potential energy: -2.3965461025 au
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Potential a energy: -1.1982730512 au
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Potential b energy: -1.1982730512 au
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-------------------------------------------------
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Two-electron energy: 0.2004347901 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.2004347901 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.8236430102 au
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Hartree aa energy: 0.3116041101 au
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Hartree ab energy: 0.2004347901 au
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Hartree bb energy: 0.3116041101 au
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Exchange energy: -0.6232082201 au
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Exchange a energy: -0.3116041101 au
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Exchange b energy: -0.3116041101 au
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-------------------------------------------------
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Electronic energy: -1.2000619012 au
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Nuclear repulsion: 0.1996895135 au
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UHF energy: -1.0003723877 au
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-------------------------------------------------
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UHF HOMO a energy: -13.600619 eV
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UHF LUMO a energy: 1.369373 eV
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UHF HOMOa-LUMOa gap: 14.969992 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.600619 eV
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UHF LUMO b energy: 1.369373 eV
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UHF HOMOb-LUMOb gap : 14.969992 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.223008
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<S**2> (exact) : 0.000000
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<S**2> : 0.985441
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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 -0.02455047 0.73339167 -0.05117998 -0.00088556 -0.14618768
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2 0.00242465 0.02121670 0.01439066 -0.38366062 0.00161820
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3 0.00864796 -0.77789442 -0.01385786 3.13526567 -0.12858365
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4 0.00297500 0.89117320 -0.30824240 -1.99183960 0.06380623
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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 0.00003739 -0.00112859 -0.03955131 0.08315948 0.37925360
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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 -0.00112028 0.00384537 0.15251357 -0.30239917 -1.38290741
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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 -0.00172222 -0.00312074 -0.10261365 0.16911128 0.79500441
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14 -0.00016449 0.00874451 -0.00160082 -0.02582128 0.00308267
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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 -0.00016449 0.00874451 -0.00160082 -0.02582128 0.00308267
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00005161 0.00871242 0.00406692 -0.02665667 -0.00126011
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20 -0.00004845 0.07832209 0.01600153 -0.34136348 0.00416244
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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 -0.00004845 0.07832209 0.01600153 -0.34136348 0.00416244
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.00109540 0.07831047 -0.01077301 -0.33617299 0.03020899
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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 0.00018391 -0.00069208 -0.02489213 0.05390742 0.24574279
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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 0.00018391 -0.00069208 -0.02489213 0.05390742 0.24574279
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00022600 -0.00154430 -0.05836802 0.12093201 0.55184512
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36 -1.00870299 -0.11619787 0.09793044 -0.04010226 -0.10439080
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37 0.00518650 0.00562019 0.25823493 -0.01162092 -0.03001885
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38 0.00665225 -0.07350237 -2.70227641 -0.01639206 0.04075799
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39 0.00229381 -0.04877289 2.13827041 0.32135124 0.05589621
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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 0.00054232 -0.00571371 0.05461288 -0.07331830 -0.46297810
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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 -0.00196855 0.01450198 -0.19554836 0.27530614 1.66936412
|
|
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 0.00108976 -0.01584474 0.11936474 -0.17995298 -1.03018819
|
|
49 -0.00072244 0.00030642 0.02410110 0.00210249 0.00110798
|
|
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 -0.00072244 0.00030642 0.02410110 0.00210249 0.00110798
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|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
54 -0.00067766 0.00155247 0.02460068 -0.00480771 -0.00127285
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55 -0.00069472 0.00967844 0.28615112 -0.01702844 -0.01313600
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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 -0.00069472 0.00967844 0.28615112 -0.01702844 -0.01313600
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 -0.00090427 0.00514414 0.28254653 0.01713007 0.00345519
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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 0.00034259 -0.00355709 0.03523931 -0.04635519 -0.29932260
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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
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|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00034259 -0.00355709 0.03523931 -0.04635519 -0.29932260
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|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00079325 -0.00752396 0.07904876 -0.10727924 -0.67090946
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10131989
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10307755
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.70811687
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.66926879
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5 0.30477996 0.11781412 0.70621914 0.14685696 0.00000000
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6 -0.11781412 0.30477996 0.14685696 -0.70621914 0.00000000
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|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.64335317
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|
8 -1.11080674 -0.42938756 -2.57178554 -0.53479804 0.00000000
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|
9 0.42938756 -1.11080674 -0.53479804 2.57178554 0.00000000
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|
10 0.00000000 0.00000000 0.00000000 0.00000000 2.34179767
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|
11 0.55971107 0.21635894 1.39711999 0.29052851 0.00000000
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|
12 -0.21635894 0.55971107 0.29052851 -1.39711999 0.00000000
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|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.38883838
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|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00059698
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00255245 -0.00098666 0.00130360 0.00027108 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00059698
|
|
18 0.00098666 -0.00255245 0.00027108 -0.00130360 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01057416
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08568757
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01174763 0.00454110 -0.00608910 -0.00126622 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08568757
|
|
24 -0.00454110 0.01174763 -0.00126622 0.00608910 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03105839
|
|
26 0.44546773 0.17219764 1.02957184 0.21409756 0.00000000
|
|
27 -0.07700913 0.19921922 0.09574734 -0.46043853 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.41790433
|
|
29 0.19921922 0.07700913 0.46043853 0.09574734 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.20038827 0.07746102 0.45987628 0.09563042 0.00000000
|
|
32 -0.17219764 0.44546773 0.21409756 -1.02957184 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.41790433
|
|
34 -0.07746102 0.20038827 0.09563042 -0.45987628 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.93111866
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.16179145
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12760770
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.81793376
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.68149386
|
|
40 0.62935234 0.24327910 -0.26514941 -0.05513733 0.00000000
|
|
41 -0.24327910 0.62935234 -0.05513733 0.26514941 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.49910585
|
|
43 -2.27264993 -0.87850349 0.95439852 0.19846540 0.00000000
|
|
44 0.87850349 -2.27264993 0.19846540 -0.95439852 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.79628714
|
|
46 1.27494372 0.49283548 -0.59267204 -0.12324505 0.00000000
|
|
47 -0.49283548 1.27494372 -0.12324505 0.59267204 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.14765794
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00054468
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00111924 0.00043265 0.00318023 0.00066132 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00054468
|
|
53 -0.00043265 0.00111924 0.00066132 -0.00318023 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01311798
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10676025
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00530942 -0.00205238 -0.01527915 -0.00317727 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10676025
|
|
59 0.00205238 -0.00530942 -0.00317727 0.01527915 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03497956
|
|
61 0.91618508 0.35415564 -0.38455657 -0.07996783 0.00000000
|
|
62 -0.15838322 0.40973043 -0.03576270 0.17197893 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.32365023
|
|
64 0.40973043 0.15838322 -0.17197893 -0.03576270 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.41026489 0.15858982 -0.17055387 -0.03546636 0.00000000
|
|
67 -0.35415564 0.91618508 -0.07996783 0.38455657 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.32365023
|
|
69 -0.15858982 0.41026489 -0.03546636 0.17055387 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.71909848
|
|
11 12 13 14 15
|
|
1 1.10506400 2.77137631 0.00000000 0.00000000 -0.20388930
|
|
2 0.44577841 1.20919300 0.00000000 0.00000000 0.05717972
|
|
3 -2.37777136 -6.25677280 0.00000000 0.00000000 0.24272856
|
|
4 0.07584724 0.64586569 0.00000000 0.00000000 0.22983230
|
|
5 0.00000000 0.00000000 0.78042614 0.12897604 0.00000000
|
|
6 0.00000000 0.00000000 -0.12897604 0.78042614 0.00000000
|
|
7 0.08497233 -0.04880560 0.00000000 0.00000000 0.45515153
|
|
8 0.00000000 0.00000000 -2.94283140 -0.48634292 0.00000000
|
|
9 0.00000000 0.00000000 0.48634292 -2.94283140 0.00000000
|
|
10 -0.29890297 0.17520235 0.00000000 0.00000000 -1.68159051
|
|
11 0.00000000 0.00000000 0.49109854 0.08116072 0.00000000
|
|
12 0.00000000 0.00000000 -0.08116072 0.49109854 0.00000000
|
|
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-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -1.00870299 -0.11619787 0.09793044 0.04010226 0.10439080
|
|
2 0.00518650 0.00562019 0.25823493 0.01162092 0.03001885
|
|
3 0.00665225 -0.07350237 -2.70227641 0.01639206 -0.04075799
|
|
4 0.00229381 -0.04877289 2.13827041 -0.32135124 -0.05589621
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.00054232 0.00571371 -0.05461288 -0.07331830 -0.46297810
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00196855 -0.01450198 0.19554836 0.27530614 1.66936412
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.00108976 0.01584474 -0.11936474 -0.17995298 -1.03018819
|
|
14 -0.00072244 0.00030642 0.02410110 -0.00210249 -0.00110798
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.00072244 0.00030642 0.02410110 -0.00210249 -0.00110798
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.00067766 0.00155247 0.02460068 0.00480771 0.00127285
|
|
20 -0.00069472 0.00967844 0.28615112 0.01702844 0.01313600
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.00069472 0.00967844 0.28615112 0.01702844 0.01313600
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.00090427 0.00514414 0.28254653 -0.01713007 -0.00345519
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -0.00034259 0.00355709 -0.03523931 -0.04635519 -0.29932260
|
|
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 -0.00034259 0.00355709 -0.03523931 -0.04635519 -0.29932260
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -0.00079325 0.00752396 -0.07904876 -0.10727924 -0.67090946
|
|
36 -0.02455047 0.73339167 -0.05117998 0.00088556 0.14618768
|
|
37 0.00242465 0.02121670 0.01439066 0.38366062 -0.00161820
|
|
38 0.00864796 -0.77789442 -0.01385786 -3.13526567 0.12858365
|
|
39 0.00297500 0.89117320 -0.30824240 1.99183960 -0.06380623
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00003739 0.00112859 0.03955131 0.08315948 0.37925360
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00112028 -0.00384537 -0.15251357 -0.30239917 -1.38290741
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00172222 0.00312074 0.10261365 0.16911128 0.79500441
|
|
49 -0.00016449 0.00874451 -0.00160082 0.02582128 -0.00308267
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.00016449 0.00874451 -0.00160082 0.02582128 -0.00308267
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.00005161 0.00871242 0.00406692 0.02665667 0.00126011
|
|
55 -0.00004845 0.07832209 0.01600153 0.34136348 -0.00416244
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.00004845 0.07832209 0.01600153 0.34136348 -0.00416244
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -0.00109540 0.07831047 -0.01077301 0.33617299 -0.03020899
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -0.00018391 0.00069208 0.02489213 0.05390742 0.24574279
|
|
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 -0.00018391 0.00069208 0.02489213 0.05390742 0.24574279
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00022600 0.00154430 0.05836802 0.12093201 0.55184512
|
|
6 7 8 9 10
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.16179145
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.12760770
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.81793376
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.68149386
|
|
5 -0.53990093 -0.40469258 0.03668009 -0.26832611 0.00000000
|
|
6 0.40469258 -0.53990093 -0.26832611 -0.03668009 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.49910585
|
|
8 1.94963252 1.46138260 -0.13202905 0.96583300 0.00000000
|
|
9 -1.46138260 1.94963252 0.96583300 0.13202905 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.79628714
|
|
11 -1.09373279 -0.81982735 0.08198873 -0.59977274 0.00000000
|
|
12 0.81982735 -1.09373279 -0.59977274 -0.08198873 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.14765794
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00054468
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00096016 0.00071970 0.00043995 -0.00321834 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00054468
|
|
18 -0.00071970 0.00096016 -0.00321834 -0.00043995 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01311798
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10676025
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00455478 -0.00341412 -0.00211368 0.01546221 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10676025
|
|
24 0.00341412 -0.00455478 0.01546221 0.00211368 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03497956
|
|
26 -0.78596541 -0.58913470 0.05319857 -0.38916387 0.00000000
|
|
27 0.26346905 -0.35149442 -0.17403938 -0.02379112 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.32365023
|
|
29 -0.35149442 -0.26346905 0.02379112 -0.17403938 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.35195292 -0.26381273 0.02359399 -0.17259724 0.00000000
|
|
32 0.58913470 -0.78596541 -0.38916387 -0.05319857 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.32365023
|
|
34 0.26381273 -0.35195292 -0.17259724 -0.02359399 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.71909848
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10131989
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10307755
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.70811687
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.66926879
|
|
40 -0.26146083 -0.19598273 -0.09769655 0.71468023 0.00000000
|
|
41 0.19598273 -0.26146083 0.71468023 0.09769655 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.64335317
|
|
43 0.95292501 0.71428231 0.35577423 -2.60259764 0.00000000
|
|
44 -0.71428231 0.95292501 -2.60259764 -0.35577423 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.34179767
|
|
46 -0.48015794 -0.35991114 -0.19327401 1.41385863 0.00000000
|
|
47 0.35991114 -0.48015794 1.41385863 0.19327401 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.38883838
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00059698
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00218966 -0.00164130 0.00018034 -0.00131921 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00059698
|
|
53 0.00164130 -0.00218966 -0.00131921 -0.00018034 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01057416
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08568757
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01007791 0.00755408 -0.00084235 0.00616205 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08568757
|
|
59 -0.00755408 0.01007791 0.00616205 0.00084235 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03105839
|
|
61 -0.38215229 -0.28644922 -0.14242834 1.04190696 0.00000000
|
|
62 0.12810398 -0.17090370 0.46595496 0.06369589 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.41790433
|
|
64 -0.17090370 -0.12810398 -0.06369589 0.46595496 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.17190658 -0.12885571 -0.06361811 0.46538597 0.00000000
|
|
67 0.28644922 -0.38215229 1.04190696 0.14242834 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.41790433
|
|
69 0.12885571 -0.17190658 0.46538597 0.06361811 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.93111866
|
|
11 12 13 14 15
|
|
1 -2.66036001 1.12686640 0.00000000 0.00000000 0.02587229
|
|
2 -1.20009072 0.54012169 0.00000000 0.00000000 0.15763781
|
|
3 6.21517971 -2.71310224 0.00000000 0.00000000 -0.35780669
|
|
4 -0.63917728 0.43274648 0.00000000 0.00000000 0.26581629
|
|
5 0.00000000 0.00000000 2.03335340 -0.32155548 0.00000000
|
|
6 0.00000000 0.00000000 -0.32155548 -2.03335340 0.00000000
|
|
7 -0.01864138 -0.08110493 0.00000000 0.00000000 2.08782831
|
|
8 0.00000000 0.00000000 -7.71861764 1.22062588 0.00000000
|
|
9 0.00000000 0.00000000 1.22062588 7.71861764 0.00000000
|
|
10 0.06118619 0.28372127 0.00000000 0.00000000 -7.93039644
|
|
11 0.00000000 0.00000000 1.45366379 -0.22988309 0.00000000
|
|
12 0.00000000 0.00000000 -0.22988309 -1.45366379 0.00000000
|
|
13 -0.05155492 -0.06886454 0.00000000 0.00000000 1.61059846
|
|
14 -0.05282817 0.03036827 0.00000000 0.00000000 -0.01415401
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00912173 0.00144251 0.00000000
|
|
17 -0.05282817 0.03036827 0.00000000 0.00000000 -0.01415401
|
|
18 0.00000000 0.00000000 0.00144251 0.00912173 0.00000000
|
|
19 -0.06071370 0.00841357 0.00000000 0.00000000 0.01768392
|
|
20 -0.90460853 0.34296581 0.00000000 0.00000000 0.09029062
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.05969145 -0.00943963 0.00000000
|
|
23 -0.90460853 0.34296581 0.00000000 0.00000000 0.09029062
|
|
24 0.00000000 0.00000000 -0.00943963 -0.05969145 0.00000000
|
|
25 -0.86134833 0.47026197 0.00000000 0.00000000 -0.13517787
|
|
26 0.00000000 0.00000000 3.00570494 -0.47532362 0.00000000
|
|
27 0.00000000 0.00000000 -0.21257118 -1.34419211 0.00000000
|
|
28 -0.01313420 -0.05721372 0.00000000 0.00000000 1.37757446
|
|
29 0.00000000 0.00000000 1.34419211 -0.21257118 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 1.34544730 -0.21276968 0.00000000
|
|
32 0.00000000 0.00000000 -0.47532362 -3.00570494 0.00000000
|
|
33 -0.01313420 -0.05721372 0.00000000 0.00000000 1.37757446
|
|
34 0.00000000 0.00000000 -0.21276968 -1.34544730 0.00000000
|
|
35 -0.02631598 -0.11863726 0.00000000 0.00000000 3.07731593
|
|
36 -1.10506400 -2.77137631 0.00000000 0.00000000 0.20388930
|
|
37 -0.44577841 -1.20919300 0.00000000 0.00000000 -0.05717972
|
|
38 2.37777136 6.25677280 0.00000000 0.00000000 -0.24272856
|
|
39 -0.07584724 -0.64586569 0.00000000 0.00000000 -0.22983230
|
|
40 0.00000000 0.00000000 0.78130263 -0.12355557 0.00000000
|
|
41 0.00000000 0.00000000 -0.12355557 -0.78130263 0.00000000
|
|
42 0.08497233 -0.04880560 0.00000000 0.00000000 0.45515153
|
|
43 0.00000000 0.00000000 -2.94613647 0.46590343 0.00000000
|
|
44 0.00000000 0.00000000 0.46590343 2.94613647 0.00000000
|
|
45 -0.29890297 0.17520235 0.00000000 0.00000000 -1.68159051
|
|
46 0.00000000 0.00000000 0.49165009 -0.07774978 0.00000000
|
|
47 0.00000000 0.00000000 -0.07774978 -0.49165009 0.00000000
|
|
48 0.11903022 -0.01212308 0.00000000 0.00000000 0.48997351
|
|
49 -0.01683998 -0.06076318 0.00000000 0.00000000 0.03850031
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.02076340 -0.00328353 0.00000000
|
|
52 -0.01683998 -0.06076318 0.00000000 0.00000000 0.03850031
|
|
53 0.00000000 0.00000000 -0.00328353 -0.02076340 0.00000000
|
|
54 -0.03602569 -0.05300243 0.00000000 0.00000000 -0.04806127
|
|
55 -0.39366740 -0.91951134 0.00000000 0.00000000 -0.12281105
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.13125576 0.02075685 0.00000000
|
|
58 -0.39366740 -0.91951134 0.00000000 0.00000000 -0.12281105
|
|
59 0.00000000 0.00000000 0.02075685 0.13125576 0.00000000
|
|
60 -0.28913501 -0.96443085 0.00000000 0.00000000 0.46406413
|
|
61 0.00000000 0.00000000 1.15528433 -0.18269722 0.00000000
|
|
62 0.00000000 0.00000000 -0.08170468 -0.51665886 0.00000000
|
|
63 0.05893427 -0.03407975 0.00000000 0.00000000 0.30309538
|
|
64 0.00000000 0.00000000 0.51665886 -0.08170468 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.51997204 -0.08222863 0.00000000
|
|
67 0.00000000 0.00000000 -0.18269722 -1.15528433 0.00000000
|
|
68 0.05893427 -0.03407975 0.00000000 0.00000000 0.30309538
|
|
69 0.00000000 0.00000000 -0.08222863 -0.51997204 0.00000000
|
|
70 0.12347873 -0.07237961 0.00000000 0.00000000 0.66561741
|
|
16 17 18 19 20
|
|
1 -0.21697324 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 -0.01239569 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.40488817 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.11620054 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 -0.83417014 0.17759241 0.00000000 0.00000000
|
|
6 0.00000000 -0.17759241 -0.83417014 0.00000000 0.00000000
|
|
7 -0.14241333 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 3.17268190 -0.67545480 0.00000000 0.00000000
|
|
9 0.00000000 0.67545480 3.17268190 0.00000000 0.00000000
|
|
10 0.58355426 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 -0.65099477 0.13859490 0.00000000 0.00000000
|
|
12 0.00000000 -0.13859490 -0.65099477 0.00000000 0.00000000
|
|
13 0.01684230 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.04522249 0.00000000 0.00000000 0.12717504 -0.00000041
|
|
15 0.00000000 0.00000000 0.00000000 0.00000048 0.14684909
|
|
16 0.00000000 -0.03383276 0.00720290 0.00000000 0.00000000
|
|
17 -0.04522249 0.00000000 0.00000000 -0.12717504 0.00000041
|
|
18 0.00000000 -0.00720290 -0.03383276 0.00000000 0.00000000
|
|
19 0.06561204 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.17732726 0.00000000 0.00000000 -0.93366847 0.00000302
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000349 -1.07810749
|
|
22 0.00000000 0.23019144 -0.04900709 0.00000000 0.00000000
|
|
23 0.17732726 0.00000000 0.00000000 0.93366847 -0.00000302
|
|
24 0.00000000 0.04900709 0.23019144 0.00000000 0.00000000
|
|
25 -0.60299618 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 -1.23132454 0.26214543 0.00000000 0.00000000
|
|
27 0.00000000 -0.11723500 -0.55066508 0.00000000 0.00000000
|
|
28 -0.09084677 0.00000000 0.00000000 0.00003062 0.00000000
|
|
29 0.00000000 -0.55066508 0.11723500 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00003536
|
|
31 0.00000000 -0.54725207 0.11650838 0.00000000 0.00000000
|
|
32 0.00000000 -0.26214543 -1.23132454 0.00000000 0.00000000
|
|
33 -0.09084677 0.00000000 0.00000000 -0.00003062 0.00000000
|
|
34 0.00000000 -0.11650838 -0.54725207 0.00000000 0.00000000
|
|
35 -0.21411134 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 -0.11350531 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.19551211 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.53555877 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -0.20087944 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 2.03165273 -0.43253299 0.00000000 0.00000000
|
|
41 0.00000000 0.43253299 2.03165273 0.00000000 0.00000000
|
|
42 1.89526237 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 -7.67509136 1.63400476 0.00000000 0.00000000
|
|
44 0.00000000 -1.63400476 -7.67509136 0.00000000 0.00000000
|
|
45 -7.16927332 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 1.43348034 -0.30518382 0.00000000 0.00000000
|
|
47 0.00000000 0.30518382 1.43348034 0.00000000 0.00000000
|
|
48 1.33920147 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.00350439 0.00000000 0.00000000 0.00468342 -0.00000002
|
|
50 0.00000000 0.00000000 0.00000000 0.00000002 0.00540795
|
|
51 0.00000000 -0.00965262 0.00205501 0.00000000 0.00000000
|
|
52 -0.00350439 0.00000000 0.00000000 -0.00468342 0.00000002
|
|
53 0.00000000 -0.00205501 -0.00965262 0.00000000 0.00000000
|
|
54 0.01116469 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.01870621 0.00000000 0.00000000 -0.03272238 0.00000011
|
|
56 0.00000000 0.00000000 0.00000000 -0.00000012 -0.03778455
|
|
57 0.00000000 0.06364013 -0.01354880 0.00000000 0.00000000
|
|
58 -0.01870621 0.00000000 0.00000000 0.03272238 -0.00000011
|
|
59 0.00000000 0.01354880 0.06364013 0.00000000 0.00000000
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|
|
57 0.00000000 0.00000000 -0.02189084 -0.57220693 0.00000000
|
|
58 -0.00249528 0.51375510 0.00000000 0.00000000 0.25130165
|
|
59 0.00000000 0.00000000 -0.57220693 0.02189084 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.50786046
|
|
61 0.00000000 0.00000000 0.00077262 0.02019564 0.00000000
|
|
62 0.00000000 0.00000000 0.00903177 -0.00034553 0.00000000
|
|
63 0.00000018 -0.00003674 0.00000000 0.00000000 0.12504020
|
|
64 0.00000000 0.00000000 0.00034553 0.00903177 0.00000000
|
|
65 0.00004243 0.00000021 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00039661 0.01036711 0.00000000
|
|
67 0.00000000 0.00000000 0.02019564 -0.00077262 0.00000000
|
|
68 -0.00000018 0.00003674 0.00000000 0.00000000 0.12504020
|
|
69 0.00000000 0.00000000 0.01036711 -0.00039661 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.31975807
|
|
61 62 63 64 65
|
|
1 -14.25080610 -0.00000000 0.00000000 -2.88216274 0.00000000
|
|
2 3.19148489 0.00000000 0.00000000 0.59592783 0.00000000
|
|
3 9.45662235 0.00000000 0.00000000 1.99840445 0.00000000
|
|
4 3.76937232 0.00000000 0.00000000 0.74198554 0.00000000
|
|
5 0.00000000 -1.34490968 -0.04879335 0.00000000 0.32531544
|
|
6 0.00000000 0.04879335 -1.34490968 0.00000000 0.01995762
|
|
7 -0.10148654 0.00000000 0.00000000 0.72209725 0.00000000
|
|
8 0.00000000 8.88261059 0.32226129 -0.00000000 -2.01529447
|
|
9 0.00000000 -0.32226129 8.88261059 0.00000000 -0.12363531
|
|
10 0.73314211 -0.00000000 0.00000000 -4.53351522 0.00000000
|
|
11 0.00000000 -0.65625205 -0.02380884 0.00000000 0.17203382
|
|
12 0.00000000 0.02380884 -0.65625205 0.00000000 0.01055402
|
|
13 -0.04014850 0.00000000 0.00000000 0.39775707 0.00000000
|
|
14 0.57777947 0.00000000 0.00000000 0.16035570 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00251021 -0.00009107 0.00000000 -0.02100927
|
|
17 0.57777947 0.00000000 0.00000000 0.16035570 0.00000000
|
|
18 0.00000000 0.00009107 -0.00251021 0.00000000 -0.00128889
|
|
19 0.56748015 0.00000000 0.00000000 0.04841112 0.00000000
|
|
20 -0.94387452 0.00000000 0.00000000 -0.24642874 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00227700 0.00008261 0.00000000 0.01857796
|
|
23 -0.94387452 0.00000000 0.00000000 -0.24642874 0.00000000
|
|
24 0.00000000 -0.00008261 0.00227700 0.00000000 0.00113973
|
|
25 -0.93428234 0.00000000 0.00000000 -0.14569711 0.00000000
|
|
26 0.00000000 -4.98092839 -0.18070818 0.00000000 1.10721550
|
|
27 0.00000000 0.08081516 -2.22753890 0.00000000 0.03037744
|
|
28 -0.18905653 0.00000000 0.00000000 1.10522254 0.00000000
|
|
29 0.00000000 -2.22753890 -0.08081516 0.00000000 0.49516182
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -2.22653493 -0.08077873 0.00000000 0.50207720
|
|
32 0.00000000 0.18070818 -4.98092839 0.00000000 0.06792602
|
|
33 -0.18905653 0.00000000 0.00000000 1.10522254 0.00000000
|
|
34 0.00000000 0.08077873 -2.22653493 0.00000000 0.03080169
|
|
35 -0.41951992 0.00000000 0.00000000 2.51407909 0.00000000
|
|
36 -2.75259293 0.00000000 -0.00000000 12.77904605 0.00000000
|
|
37 0.66831847 -0.00000000 0.00000000 -2.85918233 0.00000000
|
|
38 1.71262814 -0.00000000 0.00000000 -8.48253193 0.00000000
|
|
39 0.78134817 -0.00000000 0.00000000 -3.39623223 0.00000000
|
|
40 0.00000000 -0.23870663 -0.00866028 0.00000000 -1.34300612
|
|
41 0.00000000 0.00866028 -0.23870663 0.00000000 -0.08239142
|
|
42 0.25041701 0.00000000 0.00000000 0.10430272 0.00000000
|
|
43 0.00000000 1.71383819 0.06217808 -0.00000000 8.88032176
|
|
44 0.00000000 -0.06217808 1.71383819 0.00000000 0.54479449
|
|
45 -1.64946402 0.00000000 0.00000000 -0.54608374 0.00000000
|
|
46 0.00000000 -0.10501917 -0.00381010 0.00000000 -0.66450590
|
|
47 0.00000000 0.00381010 -0.10501917 0.00000000 -0.04076645
|
|
48 0.14535455 0.00000000 0.00000000 0.09975481 0.00000000
|
|
49 0.07405416 0.00000000 0.00000000 -0.53682496 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.02132580 0.00077370 0.00000000 -0.00634794
|
|
52 0.07405416 0.00000000 0.00000000 -0.53682496 0.00000000
|
|
53 0.00000000 -0.00077370 0.02132580 0.00000000 -0.00038944
|
|
54 0.16716723 0.00000000 0.00000000 -0.45418070 0.00000000
|
|
55 -0.12833720 0.00000000 0.00000000 0.86795941 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.01851256 -0.00067164 0.00000000 0.00548323
|
|
58 -0.12833720 0.00000000 0.00000000 0.86795941 0.00000000
|
|
59 0.00000000 0.00067164 -0.01851256 0.00000000 0.00033639
|
|
60 -0.20989815 0.00000000 0.00000000 0.79081898 0.00000000
|
|
61 0.00000000 -0.98288774 -0.03565919 0.00000000 -4.97347026
|
|
62 0.00000000 0.01594727 -0.43956076 0.00000000 -0.13645157
|
|
63 0.39786514 0.00000000 0.00000000 0.11378328 0.00000000
|
|
64 0.00000000 -0.43956076 -0.01594727 0.00000000 -2.22420352
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.43268427 -0.01569779 0.00000000 -2.22608732
|
|
67 0.00000000 0.03565919 -0.98288774 0.00000000 -0.30511498
|
|
68 0.39786514 0.00000000 0.00000000 0.11378328 0.00000000
|
|
69 0.00000000 0.01569779 -0.43268427 0.00000000 -0.13656714
|
|
70 0.92712833 0.00000000 0.00000000 0.28710817 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 0.77148663 2.33951925 -58.63379862 -49.73390921
|
|
2 0.00000000 -0.13873264 -0.45486680 28.45641905 24.00604951
|
|
3 0.00000000 -0.62464359 -1.58886728 34.46870100 29.55095388
|
|
4 0.00000000 -0.08949225 -0.55431110 16.54814548 13.84395420
|
|
5 -0.01995762 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.32531544 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 1.34838715 -0.26528444 0.06243077 -0.04844209
|
|
8 0.12363531 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -2.01529447 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -8.36759136 1.76150222 -0.23530872 0.18522287
|
|
11 -0.01055402 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.17203382 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.70606021 -0.05527024 0.00015859 0.00380842
|
|
14 0.00000000 -0.02556008 -0.09628476 -3.80994937 -3.19803325
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00128889 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.02556008 -0.09628476 -3.80994937 -3.19803325
|
|
18 -0.02100927 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.04837664 -0.18702772 -3.77326131 -3.24698414
|
|
20 0.00000000 0.05874352 0.12981221 -3.50613785 -3.08112193
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00113973 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.05874352 0.12981221 -3.50613785 -3.08112193
|
|
24 0.01857796 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.08034703 0.22308131 -3.57385132 -2.99438167
|
|
26 -0.06792602 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.49516182 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 2.06530480 -0.46292430 0.06354170 -0.05677799
|
|
29 -0.03037744 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.03080169 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 1.10721550 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 2.06530480 -0.46292430 0.06354170 -0.05677799
|
|
34 0.50207720 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 4.61793206 -0.99278476 0.11019858 -0.08565015
|
|
36 0.00000000 -6.66127337 1.37342913 -49.54977342 58.79277826
|
|
37 0.00000000 1.41599367 -0.29273660 24.06894110 -28.40365145
|
|
38 0.00000000 4.48902257 -0.85429739 29.07559033 -34.87118226
|
|
39 0.00000000 1.66002091 -0.42783119 14.01649671 -16.40344858
|
|
40 0.08239142 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.34300612 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.36772668 1.46631014 -0.06960048 -0.03744575
|
|
43 -0.54479449 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 8.88032176 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -2.22531411 -9.22427792 0.26283863 0.14379019
|
|
46 0.04076645 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.66450590 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.26173794 0.74286846 0.00049750 0.00375647
|
|
49 0.00000000 0.26829906 -0.07373171 -3.22510356 3.78688891
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00038944 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.26829906 -0.07373171 -3.22510356 3.78688891
|
|
53 -0.00634794 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.35638673 -0.05976370 -3.18073080 3.82910472
|
|
55 0.00000000 -0.41800593 0.08951546 -2.94477715 3.62095874
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00033639 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.41800593 0.08951546 -2.94477715 3.62095874
|
|
59 0.00548323 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -0.50626783 0.08027659 -3.02601261 3.54665479
|
|
61 0.30511498 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -2.22420352 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.52750042 2.28585038 -0.07211491 -0.04548944
|
|
64 0.13645157 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.13656714 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -4.97347026 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.52750042 2.28585038 -0.07211491 -0.04548944
|
|
69 -2.22608732 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 1.21540590 5.10625471 -0.12291695 -0.06626598
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49981355
|
|
2 0.05032352
|
|
3 0.25362664
|
|
4 0.35706868
|
|
5 0.43329118
|
|
6 0.46422435
|
|
7 0.46422435
|
|
8 0.56019252
|
|
9 0.56019252
|
|
10 0.72549973
|
|
11 1.10656504
|
|
12 1.23618608
|
|
13 1.81149811
|
|
14 1.81149811
|
|
15 1.85485163
|
|
16 1.89916281
|
|
17 1.90036490
|
|
18 1.90036490
|
|
19 2.06793169
|
|
20 2.06793169
|
|
21 2.07042582
|
|
22 2.07042582
|
|
23 2.07858963
|
|
24 2.11262706
|
|
25 2.11262706
|
|
26 2.13089706
|
|
27 2.13089706
|
|
28 2.39029901
|
|
29 3.07383140
|
|
30 3.15406103
|
|
31 4.42670291
|
|
32 4.42670291
|
|
33 4.49160023
|
|
34 4.49160023
|
|
35 4.52311942
|
|
36 4.57579772
|
|
37 6.05465664
|
|
38 6.05465664
|
|
39 6.05465708
|
|
40 6.05465708
|
|
41 6.05539483
|
|
42 6.05539483
|
|
43 6.06642996
|
|
44 6.08621783
|
|
45 6.08621783
|
|
46 6.08623522
|
|
47 6.08623522
|
|
48 6.08691313
|
|
49 6.08691313
|
|
50 6.10019048
|
|
51 8.10704950
|
|
52 8.11844072
|
|
53 8.11844072
|
|
54 8.12031418
|
|
55 8.12031418
|
|
56 8.16432333
|
|
57 8.16432333
|
|
58 8.17012394
|
|
59 8.17012394
|
|
60 8.27498057
|
|
61 9.64512517
|
|
62 9.70030981
|
|
63 9.70030981
|
|
64 9.70160011
|
|
65 9.74707983
|
|
66 9.74707983
|
|
67 9.76142919
|
|
68 9.79766464
|
|
69 22.50885871
|
|
70 22.58035104
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49981355
|
|
2 0.05032352
|
|
3 0.25362664
|
|
4 0.35706868
|
|
5 0.43329118
|
|
6 0.46422435
|
|
7 0.46422435
|
|
8 0.56019252
|
|
9 0.56019252
|
|
10 0.72549973
|
|
11 1.10656504
|
|
12 1.23618608
|
|
13 1.81149811
|
|
14 1.81149811
|
|
15 1.85485163
|
|
16 1.89916281
|
|
17 1.90036490
|
|
18 1.90036490
|
|
19 2.06793169
|
|
20 2.06793169
|
|
21 2.07042582
|
|
22 2.07042582
|
|
23 2.07858963
|
|
24 2.11262706
|
|
25 2.11262706
|
|
26 2.13089706
|
|
27 2.13089706
|
|
28 2.39029901
|
|
29 3.07383140
|
|
30 3.15406103
|
|
31 4.42670291
|
|
32 4.42670291
|
|
33 4.49160023
|
|
34 4.49160023
|
|
35 4.52311942
|
|
36 4.57579772
|
|
37 6.05465664
|
|
38 6.05465664
|
|
39 6.05465708
|
|
40 6.05465708
|
|
41 6.05539483
|
|
42 6.05539483
|
|
43 6.06642996
|
|
44 6.08621783
|
|
45 6.08621783
|
|
46 6.08623522
|
|
47 6.08623522
|
|
48 6.08691313
|
|
49 6.08691313
|
|
50 6.10019048
|
|
51 8.10704950
|
|
52 8.11844072
|
|
53 8.11844072
|
|
54 8.12031418
|
|
55 8.12031418
|
|
56 8.16432333
|
|
57 8.16432333
|
|
58 8.17012394
|
|
59 8.17012394
|
|
60 8.27498057
|
|
61 9.64512517
|
|
62 9.70030981
|
|
63 9.70030981
|
|
64 9.70160011
|
|
65 9.74707983
|
|
66 9.74707983
|
|
67 9.76142919
|
|
68 9.79766464
|
|
69 22.50885871
|
|
70 22.58035104
|
|
|
|
Total CPU time for UHF = 2.145 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.402 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.349319 | 9.505466 |
|
|
| 2 | 0.353188 | 9.610739 |
|
|
| 3 | 0.471365 | 12.826492 |
|
|
| 4 | 0.479194 | 13.039545 |
|
|
| 5 | 0.587919 | 15.998085 |
|
|
| 6 | 0.587919 | 15.998085 |
|
|
| 7 | 0.598336 | 16.281541 |
|
|
| 8 | 0.604000 | 16.435670 |
|
|
| 9 | 0.604000 | 16.435670 |
|
|
| 10 | 0.620688 | 16.889794 |
|
|
| 11 | 0.679414 | 18.487797 |
|
|
| 12 | 0.679845 | 18.499538 |
|
|
| 13 | 0.857589 | 23.336198 |
|
|
| 14 | 0.857589 | 23.336198 |
|
|
| 15 | 0.859459 | 23.387059 |
|
|
| 16 | 0.859459 | 23.387059 |
|
|
| 17 | 0.960680 | 26.141439 |
|
|
| 18 | 0.966031 | 26.287032 |
|
|
| 19 | 1.219980 | 33.197339 |
|
|
| 20 | 1.222055 | 33.253820 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.762063 0.580739 0.136740
|
|
3 -0.000000 0.000000 -0.501401 0.251403 0.079002
|
|
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 0.000000 0.000000 1.011637 1.023410 0.408228
|
|
8 -1.283150 0.382813 0.000000 1.793019 0.721989
|
|
9 -0.382813 -1.283150 0.000000 1.793019 0.721989
|
|
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 -0.024812 0.000616 0.000279
|
|
13 -0.039286 0.005044 0.000000 0.001569 0.000897
|
|
14 0.005044 0.039286 0.000000 0.001569 0.000897
|
|
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 -0.246108 0.060569 0.039008
|
|
19 -0.000000 -0.000000 0.005562 0.000031 0.000025
|
|
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.505466 eV f = 0.0000 <S**2> = 0.2184
|
|
-------------------------------------------------------------
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1A -> 2A = 0.692862
|
|
1B -> 2B = 0.692862
|
|
|
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-------------------------------------------------------------
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Excitation n. 2: 9.610739 eV f = 0.1367 <S**2> = 0.2342
|
|
-------------------------------------------------------------
|
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1A -> 2A = 0.693836
|
|
1A -> 5A = 0.123435
|
|
1B -> 2B = -0.693836
|
|
1B -> 5B = 0.123435
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 3: 12.826492 eV f = 0.0790 <S**2> = 1.0024
|
|
-------------------------------------------------------------
|
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1A -> 3A = 0.695749
|
|
1A -> 5A = -0.105204
|
|
1B -> 3B = -0.695749
|
|
1B -> 5B = -0.105204
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.039545 eV f = 0.0000 <S**2> = 0.9964
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.696671
|
|
1B -> 3B = 0.696671
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.998085 eV f = 0.0000 <S**2> = 1.0343
|
|
-------------------------------------------------------------
|
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1A -> 6A = -0.668187
|
|
1A -> 7A = 0.135324
|
|
1A -> 8A = 0.131788
|
|
1A -> 9A = 0.128743
|
|
1B -> 6B = -0.679859
|
|
1B -> 8B = 0.119326
|
|
1B -> 9B = -0.140371
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.998085 eV f = 0.0000 <S**2> = 1.0343
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.135324
|
|
1A -> 7A = -0.668187
|
|
1A -> 8A = 0.128743
|
|
1A -> 9A = -0.131788
|
|
1B -> 7B = -0.679859
|
|
1B -> 8B = -0.140371
|
|
1B -> 9B = -0.119326
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.281541 eV f = 0.4082 <S**2> = 1.0052
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.123321
|
|
1A -> 3A = 0.103601
|
|
1A -> 5A = 0.666692
|
|
1A -> 10A = 0.163613
|
|
1B -> 2B = 0.123321
|
|
1B -> 3B = -0.103601
|
|
1B -> 5B = 0.666692
|
|
1B -> 10B = -0.163613
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.435670 eV f = 0.7220 <S**2> = 0.9725
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.673985
|
|
1A -> 8A = -0.179624
|
|
1B -> 6B = -0.634334
|
|
1B -> 7B = -0.233920
|
|
1B -> 9B = -0.185895
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.435670 eV f = 0.7220 <S**2> = 0.9725
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.673985
|
|
1A -> 9A = 0.179624
|
|
1B -> 6B = 0.233920
|
|
1B -> 7B = -0.634334
|
|
1B -> 8B = -0.185895
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.889794 eV f = 0.0000 <S**2> = 0.8520
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.674000
|
|
1A -> 10A = 0.168702
|
|
1B -> 5B = -0.674000
|
|
1B -> 10B = 0.168702
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.487797 eV f = 0.0000 <S**2> = 0.8866
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.701187
|
|
1B -> 4B = 0.701187
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.499538 eV f = 0.0003 <S**2> = 0.8703
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.703135
|
|
1B -> 4B = 0.703135
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.336198 eV f = 0.0009 <S**2> = 1.0270
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.199045
|
|
1A -> 8A = -0.639400
|
|
1A -> 9A = -0.220954
|
|
1B -> 6B = 0.178336
|
|
1B -> 7B = 0.101054
|
|
1B -> 8B = 0.176234
|
|
1B -> 9B = -0.653142
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.336198 eV f = 0.0009 <S**2> = 1.0270
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.199045
|
|
1A -> 8A = 0.220954
|
|
1A -> 9A = -0.639400
|
|
1B -> 6B = 0.101054
|
|
1B -> 7B = -0.178336
|
|
1B -> 8B = 0.653142
|
|
1B -> 9B = 0.176234
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.387059 eV f = 0.0000 <S**2> = 0.9661
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.178234
|
|
1A -> 8A = -0.651113
|
|
1A -> 9A = -0.203828
|
|
1B -> 6B = -0.158177
|
|
1B -> 8B = -0.158340
|
|
1B -> 9B = 0.663644
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.387059 eV f = 0.0000 <S**2> = 0.9661
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.178234
|
|
1A -> 8A = -0.203828
|
|
1A -> 9A = 0.651113
|
|
1B -> 7B = -0.158177
|
|
1B -> 8B = 0.663644
|
|
1B -> 9B = 0.158340
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 26.141439 eV f = 0.0000 <S**2> = 1.0839
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.165754
|
|
1A -> 10A = 0.681234
|
|
1B -> 5B = 0.165754
|
|
1B -> 10B = 0.681234
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 26.287032 eV f = 0.0390 <S**2> = 0.9041
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.163819
|
|
1A -> 10A = -0.682246
|
|
1B -> 5B = 0.163819
|
|
1B -> 10B = 0.682246
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.197339 eV f = 0.0000 <S**2> = 1.0319
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.680719
|
|
1A -> 12A = 0.170373
|
|
1B -> 11B = -0.680719
|
|
1B -> 12B = 0.170373
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.253820 eV f = 0.0000 <S**2> = 0.9715
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.677798
|
|
1A -> 12A = -0.182307
|
|
1B -> 11B = -0.677798
|
|
1B -> 12B = 0.182307
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.109054
|
|
|
|
Total CPU time for CIS = 0.007 seconds
|
|
|
|
Total CPU time for QuAcK = 19.520 seconds
|
|
|