2591 lines
185 KiB
Plaintext
2591 lines
185 KiB
Plaintext
206 significant shell pairs computed in 0.000097 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.625446 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 7.0864729705
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------------------
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Nuclear repulsion energy = 0.1411139228
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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 = 0.790 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 | -0.7811584735 | -0.3879858742 | 1.000000 |
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| 2 | -0.8690825752 | -0.4190272370 | 0.096149 |
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| 3 | -0.9713293525 | -0.5431002600 | 0.063084 |
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| 4 | -0.9965681838 | -0.5966669003 | 0.019283 |
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| 5 | -0.9995103619 | -0.6141813722 | 0.006886 |
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| 6 | -0.9998526680 | -0.6207111883 | 0.002786 |
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| 7 | -0.9998971874 | -0.6232674634 | 0.001116 |
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| 8 | -0.9999034854 | -0.6242779886 | 0.000445 |
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| 9 | -0.9999044193 | -0.6246777121 | 0.000177 |
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| 10 | -0.9999045610 | -0.6248356624 | 0.000070 |
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| 11 | -0.9999045827 | -0.6248980069 | 0.000028 |
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| 12 | -0.9999045861 | -0.6249225929 | 0.000011 |
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| 13 | -0.9999045866 | -0.6249322821 | 0.000004 |
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| 14 | -0.9999045866 | -0.6249360988 | 0.000002 |
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| 15 | -0.9999045867 | -0.6249376017 | 0.000001 |
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| 16 | -0.9999045867 | -0.6249381934 | 0.000000 |
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| 17 | -0.9999045867 | -0.6249384263 | 0.000000 |
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| 18 | -0.9999045867 | -0.6249385179 | 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: -1.2821594630 au
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One-electron a energy: -0.6410797315 au
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One-electron b energy: -0.6410797315 au
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Kinetic energy: 0.9997325564 au
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Kinetic a energy: 0.4998662782 au
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Kinetic b energy: 0.4998662782 au
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Potential energy: -2.2818920195 au
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Potential a energy: -1.1409460097 au
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Potential b energy: -1.1409460097 au
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-------------------------------------------------
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Two-electron energy: 0.1411409535 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1411409535 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.7660794715 au
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Hartree aa energy: 0.3124692590 au
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Hartree ab energy: 0.1411409535 au
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Hartree bb energy: 0.3124692590 au
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Exchange energy: -0.6249385179 au
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Exchange a energy: -0.3124692590 au
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Exchange b energy: -0.3124692590 au
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-------------------------------------------------
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Electronic energy: -1.1410185095 au
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Nuclear repulsion: 0.1411139228 au
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UHF energy: -0.9999045867 au
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-------------------------------------------------
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UHF HOMO a energy: -13.604027 eV
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UHF LUMO a energy: 1.243412 eV
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UHF HOMOa-LUMOa gap: 14.847439 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.604027 eV
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UHF LUMO b energy: 1.243412 eV
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UHF HOMOb-LUMOb gap : 14.847439 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.235574
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<S**2> (exact) : 0.000000
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<S**2> : 0.999448
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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 0.00355564 0.72250871 0.12067712 -0.02846328 0.00000000
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2 -0.00014514 0.02093233 -0.02210000 0.35195644 0.00000000
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3 -0.00274495 -0.78098744 0.13809809 -2.90260227 0.00000000
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4 0.00075280 0.87138079 0.00396266 1.77067150 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01253475
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03615624
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7 -0.00016060 0.00100305 -0.07522913 -0.00381525 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.04564277
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.13165563
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10 0.00072707 -0.00363515 0.27349804 0.01385848 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02175812
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06276083
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13 -0.00013079 0.00180038 -0.13423009 -0.01539803 0.00000000
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14 0.00002664 0.00891489 -0.00159245 0.02472620 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 0.00003331
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17 0.00002664 0.00891489 -0.00159245 0.02472620 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00009609
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19 0.00006929 0.00889512 -0.00074406 0.02476991 0.00000000
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20 0.00033450 0.07918001 -0.01477316 0.31714306 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 -0.00013510
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|
23 0.00033450 0.07918001 -0.01477316 0.31714306 0.00000000
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|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00038970
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|
25 0.00021949 0.07928129 -0.01922597 0.31665296 0.00000000
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|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.01842436
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|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02376703
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28 -0.00011214 0.00065226 -0.04919016 -0.00226695 0.00000000
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|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.00823963
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|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00824718
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.05314469
|
|
33 -0.00011214 0.00065226 -0.04919016 -0.00226695 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02378882
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35 -0.00026164 0.00146212 -0.11011960 -0.00505735 0.00000000
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36 1.01079991 -0.03868545 -0.05967600 -0.06202904 0.00000000
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37 -0.00496117 0.00728773 -0.23253865 -0.06013040 0.00000000
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38 -0.00758026 -0.10885349 2.51801156 0.56951782 0.00000000
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39 -0.00271234 0.07464997 -1.95689610 -0.44900424 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.23932214
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.69031975
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42 0.00001690 -0.02105847 -0.00051817 -0.18556956 0.00000000
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|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.86390101
|
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44 0.00000000 0.00000000 0.00000000 0.00000000 2.49190448
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45 -0.00006203 0.07537815 0.00183250 0.66962767 0.00000000
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.49013270
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.41377759
|
|
48 0.00000979 -0.04047118 -0.00145210 -0.36501706 0.00000000
|
|
49 0.00072003 0.00127361 -0.02319909 -0.00443605 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000132
|
|
52 0.00072003 0.00127361 -0.02319909 -0.00443605 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000381
|
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54 0.00071995 0.00099964 -0.02318835 -0.00559563 0.00000000
|
|
55 0.00093952 0.01107381 -0.26647364 -0.06280838 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 0.00000520
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58 0.00093952 0.01107381 -0.26647364 -0.06280838 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00001499
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60 0.00094087 0.01278056 -0.26648537 -0.05653457 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 -0.34828605
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.44928145
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63 0.00001172 -0.01370830 -0.00033090 -0.12090082 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.00000000 -0.15575826
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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 -0.15575861
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -1.00462387
|
|
68 0.00001172 -0.01370830 -0.00033090 -0.12090082 0.00000000
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|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.44928248
|
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70 0.00002602 -0.03070470 -0.00073560 -0.27055329 0.00000000
|
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6 7 8 9 10
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1 0.00000000 0.03266030 0.00000000 0.00000000 0.05096630
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2 0.00000000 -0.09154697 0.00000000 0.00000000 -0.04328376
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3 0.00000000 0.79650519 0.00000000 0.00000000 0.34113024
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4 0.00000000 -0.59555488 0.00000000 0.00000000 -0.32903152
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5 0.03615624 0.00000000 0.13830551 0.78267085 0.00000000
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6 -0.01253475 0.00000000 0.78267085 -0.13830551 0.00000000
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|
7 0.00000000 0.37342184 0.00000000 0.00000000 -0.68777423
|
|
8 -0.13165563 0.00000000 -0.50374918 -2.85071644 0.00000000
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|
9 0.04564277 0.00000000 -2.85071644 0.50374918 0.00000000
|
|
10 0.00000000 -1.36000616 0.00000000 0.00000000 2.50503678
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11 0.06276083 0.00000000 0.26957063 1.52550012 0.00000000
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12 -0.02175812 0.00000000 1.52550012 -0.26957063 0.00000000
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|
13 0.00000000 0.65754157 0.00000000 0.00000000 -1.39234644
|
|
14 0.00000000 -0.00573753 0.00000000 0.00000000 -0.00130994
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00009609 0.00000000 0.00000071 0.00000402 0.00000000
|
|
17 0.00000000 -0.00573753 0.00000000 0.00000000 -0.00130994
|
|
18 0.00003331 0.00000000 0.00000402 -0.00000071 0.00000000
|
|
19 0.00000000 -0.00692470 0.00000000 0.00000000 -0.00239597
|
|
20 0.00000000 -0.08111356 0.00000000 0.00000000 -0.03036674
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00038970 0.00000000 -0.00000309 -0.00001751 0.00000000
|
|
23 0.00000000 -0.08111356 0.00000000 0.00000000 -0.03036674
|
|
24 -0.00013510 0.00000000 -0.00001751 0.00000309 0.00000000
|
|
25 0.00000000 -0.07625888 0.00000000 0.00000000 -0.02550823
|
|
26 0.05314469 0.00000000 0.20174863 1.14169543 0.00000000
|
|
27 -0.00823963 0.00000000 0.51058172 -0.09022473 0.00000000
|
|
28 0.00000000 0.24512437 0.00000000 0.00000000 -0.44762846
|
|
29 0.02376703 0.00000000 0.09022473 0.51058172 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.02378882 0.00000000 0.09022461 0.51058106 0.00000000
|
|
32 -0.01842436 0.00000000 1.14169543 -0.20174863 0.00000000
|
|
33 0.00000000 0.24512437 0.00000000 0.00000000 -0.44762846
|
|
34 -0.00824718 0.00000000 0.51058106 -0.09022461 0.00000000
|
|
35 0.00000000 0.54838951 0.00000000 0.00000000 -1.00070546
|
|
36 0.00000000 0.01591076 0.00000000 0.00000000 -0.11190024
|
|
37 0.00000000 0.00714617 0.00000000 0.00000000 0.01095328
|
|
38 0.00000000 0.00377099 0.00000000 0.00000000 -0.21802371
|
|
39 0.00000000 -0.01539109 0.00000000 0.00000000 0.38856636
|
|
40 0.69031975 0.00000000 -0.00417816 -0.02364419 0.00000000
|
|
41 -0.23932214 0.00000000 -0.02364419 0.00417816 0.00000000
|
|
42 0.00000000 -0.66000375 0.00000000 0.00000000 -0.22701576
|
|
43 -2.49190448 0.00000000 0.01503243 0.08506851 0.00000000
|
|
44 0.86390101 0.00000000 0.08506851 -0.01503243 0.00000000
|
|
45 0.00000000 2.38323024 0.00000000 0.00000000 0.81603346
|
|
46 1.41377759 0.00000000 -0.01026197 -0.05807250 0.00000000
|
|
47 -0.49013270 0.00000000 -0.05807250 0.01026197 0.00000000
|
|
48 0.00000000 -1.33191971 0.00000000 0.00000000 -0.56921253
|
|
49 0.00000000 -0.00041510 0.00000000 0.00000000 0.00002297
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000381 0.00000000 0.00001940 0.00010980 0.00000000
|
|
52 0.00000000 -0.00041510 0.00000000 0.00000000 0.00002297
|
|
53 -0.00000132 0.00000000 0.00010980 -0.00001940 0.00000000
|
|
54 0.00000000 -0.00035339 0.00000000 0.00000000 0.00184847
|
|
55 0.00000000 0.00079202 0.00000000 0.00000000 0.01200343
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00001499 0.00000000 -0.00008221 -0.00046522 0.00000000
|
|
58 0.00000000 0.00079202 0.00000000 0.00000000 0.01200343
|
|
59 0.00000520 0.00000000 -0.00046522 0.00008221 0.00000000
|
|
60 0.00000000 -0.00005792 0.00000000 0.00000000 0.00383452
|
|
61 1.00462387 0.00000000 -0.00599619 -0.03393243 0.00000000
|
|
62 -0.15575826 0.00000000 -0.01517504 0.00268158 0.00000000
|
|
63 0.00000000 -0.43003911 0.00000000 0.00000000 -0.14566706
|
|
64 0.44928145 0.00000000 -0.00268158 -0.01517504 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.44928248 0.00000000 -0.00267715 -0.01514999 0.00000000
|
|
67 -0.34828605 0.00000000 -0.03393243 0.00599619 0.00000000
|
|
68 0.00000000 -0.43003911 0.00000000 0.00000000 -0.14566706
|
|
69 -0.15575861 0.00000000 -0.01514999 0.00267715 0.00000000
|
|
70 0.00000000 -0.96161187 0.00000000 0.00000000 -0.32532144
|
|
11 12 13 14 15
|
|
1 0.07786294 2.99271442 -0.11452506 0.00000000 0.00000000
|
|
2 0.05403705 1.29031416 -0.09945224 0.00000000 0.00000000
|
|
3 -0.28518323 -6.70748700 0.42647109 0.00000000 0.00000000
|
|
4 0.15622203 0.60554445 -0.15169914 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.14183468 0.01695830
|
|
6 0.00000000 0.00000000 0.00000000 -0.01695830 -0.14183468
|
|
7 0.01871073 -0.01516611 1.07399182 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.53378010 -0.06382080
|
|
9 0.00000000 0.00000000 0.00000000 0.06382080 0.53378010
|
|
10 -0.06488247 0.05627983 -4.04004037 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.09370363 0.01120357
|
|
12 0.00000000 0.00000000 0.00000000 -0.01120357 -0.09370363
|
|
13 0.12015763 0.00503647 0.70157266 0.00000000 0.00000000
|
|
14 0.00006674 0.06285495 -0.00009647 0.00000000 0.00000000
|
|
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|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00755498
|
|
20 0.00000006 0.00000489 0.00000000 0.00000000 0.00603377
|
|
21 -0.00000564 0.00000007 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00015586 0.00001092 0.00000000
|
|
23 -0.00000006 -0.00000489 0.00000000 0.00000000 0.00603377
|
|
24 0.00000000 0.00000000 -0.00001092 0.00015586 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183187
|
|
26 0.00000000 0.00000000 -0.00079471 -0.00005569 0.00000000
|
|
27 0.00000000 0.00000000 0.00002490 -0.00035540 0.00000000
|
|
28 -0.00000000 -0.00000002 0.00000000 0.00000000 0.00443434
|
|
29 0.00000000 0.00000000 -0.00035540 -0.00002490 0.00000000
|
|
30 0.00000003 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00035580 -0.00002493 0.00000000
|
|
32 0.00000000 0.00000000 0.00005569 -0.00079471 0.00000000
|
|
33 0.00000000 0.00000002 0.00000000 0.00000000 0.00443434
|
|
34 0.00000000 0.00000000 0.00002493 -0.00035580 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01001281
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02781186
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01367864
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00369421
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01541027
|
|
40 0.00000000 0.00000000 -0.00000229 -0.00000016 0.00000000
|
|
41 0.00000000 0.00000000 0.00000016 -0.00000229 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00718828
|
|
43 0.00000000 0.00000000 0.00001275 0.00000089 0.00000000
|
|
44 0.00000000 0.00000000 -0.00000089 0.00001275 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01856288
|
|
46 0.00000000 0.00000000 0.00000096 0.00000007 0.00000000
|
|
47 0.00000000 0.00000000 -0.00000007 0.00000096 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00519946
|
|
49 -0.01364129 -1.05976022 -0.00000000 -0.00000000 -0.61153378
|
|
50 1.22370569 -0.01575161 -0.00000001 -0.00000000 0.00000000
|
|
51 0.00000001 -0.00000000 1.22081364 0.08554270 0.00000000
|
|
52 0.01364129 1.05976022 0.00000000 0.00000000 -0.61153378
|
|
53 0.00000000 -0.00000000 -0.08554270 1.22081364 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22421488
|
|
55 0.00664633 0.51633773 0.00000000 0.00000000 0.29768240
|
|
56 -0.59621546 0.00767452 0.00000000 0.00000000 0.00000000
|
|
57 -0.00000000 0.00000000 -0.59480648 -0.04167823 0.00000000
|
|
58 -0.00664633 -0.51633773 -0.00000000 -0.00000000 0.29768240
|
|
59 0.00000000 0.00000000 0.04167823 -0.59480648 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59741881
|
|
61 0.00000000 0.00000000 -0.00000734 -0.00000051 0.00000000
|
|
62 0.00000000 0.00000000 0.00000023 -0.00000328 0.00000000
|
|
63 0.00000002 0.00000122 0.00000000 0.00000000 0.00287943
|
|
64 0.00000000 0.00000000 -0.00000328 -0.00000023 0.00000000
|
|
65 -0.00000141 0.00000002 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00000574 -0.00000040 0.00000000
|
|
67 0.00000000 0.00000000 0.00000051 -0.00000734 0.00000000
|
|
68 -0.00000002 -0.00000122 0.00000000 0.00000000 0.00287943
|
|
69 0.00000000 0.00000000 0.00000040 -0.00000574 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00679999
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03156588
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01546201
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00461428
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.01698388
|
|
5 0.00000000 0.00000000 -0.00000019 -0.00000321 0.00000000
|
|
6 0.00000000 0.00000000 0.00000321 -0.00000019 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00732768
|
|
8 0.00000000 0.00000000 0.00000098 0.00001641 0.00000000
|
|
9 0.00000000 0.00000000 -0.00001641 0.00000098 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.01886744
|
|
11 0.00000000 0.00000000 0.00000002 0.00000028 0.00000000
|
|
12 0.00000000 0.00000000 -0.00000028 0.00000002 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00524371
|
|
14 0.00804494 -1.05946981 -0.00000001 -0.00000000 0.61125386
|
|
15 1.22337036 0.00928950 -0.00000000 -0.00000000 0.00000000
|
|
16 -0.00000000 0.00000000 -0.07284192 -1.22123506 0.00000000
|
|
17 -0.00804494 1.05946981 0.00000001 0.00000000 0.61125387
|
|
18 0.00000000 -0.00000001 1.22123506 -0.07284192 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22387995
|
|
20 -0.00390177 0.51384000 0.00000000 0.00000000 -0.29614745
|
|
21 -0.59333132 -0.00450538 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00000000 0.03532813 0.59229560 0.00000000
|
|
23 0.00390177 -0.51384000 -0.00000000 -0.00000000 -0.29614745
|
|
24 -0.00000000 0.00000000 -0.59229560 0.03532813 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59456283
|
|
26 0.00000000 0.00000000 -0.00000053 -0.00000889 0.00000000
|
|
27 0.00000000 0.00000000 0.00000398 -0.00000024 0.00000000
|
|
28 0.00000001 -0.00000134 0.00000000 0.00000000 0.00293492
|
|
29 0.00000000 0.00000000 -0.00000024 -0.00000398 0.00000000
|
|
30 0.00000155 0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00000041 -0.00000686 0.00000000
|
|
32 0.00000000 0.00000000 0.00000889 -0.00000053 0.00000000
|
|
33 -0.00000001 0.00000134 0.00000000 0.00000000 0.00293492
|
|
34 0.00000000 0.00000000 0.00000686 -0.00000041 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00691462
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.23885059
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10937380
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.06422175
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.10128436
|
|
40 0.00000000 0.00000000 -0.00006166 -0.00103374 0.00000000
|
|
41 0.00000000 0.00000000 0.00103374 -0.00006166 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.01252569
|
|
43 0.00000000 0.00000000 0.00012744 0.00213655 0.00000000
|
|
44 0.00000000 0.00000000 -0.00213655 0.00012744 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.02685109
|
|
46 0.00000000 0.00000000 -0.00003470 -0.00058175 0.00000000
|
|
47 0.00000000 0.00000000 0.00058175 -0.00003470 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00735344
|
|
49 -0.00000008 0.00001039 0.00000000 0.00000000 -0.00232736
|
|
50 -0.00001200 -0.00000009 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00001976 -0.00033128 0.00000000
|
|
52 0.00000008 -0.00001039 0.00000000 0.00000000 -0.00232736
|
|
53 0.00000000 0.00000000 0.00033128 -0.00001976 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01442418
|
|
55 0.00000004 -0.00000521 0.00000000 0.00000000 0.00037548
|
|
56 0.00000601 0.00000005 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000987 0.00016541 0.00000000
|
|
58 -0.00000004 0.00000521 0.00000000 0.00000000 0.00037548
|
|
59 0.00000000 0.00000000 -0.00016541 0.00000987 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00802089
|
|
61 0.00000000 0.00000000 -0.00003902 -0.00065419 0.00000000
|
|
62 0.00000000 0.00000000 0.00029256 -0.00001745 0.00000000
|
|
63 -0.00000000 0.00000004 0.00000000 0.00000000 0.00376031
|
|
64 0.00000000 0.00000000 -0.00001745 -0.00029256 0.00000000
|
|
65 -0.00000005 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00001749 -0.00029322 0.00000000
|
|
67 0.00000000 0.00000000 0.00065419 -0.00003902 0.00000000
|
|
68 0.00000000 -0.00000004 0.00000000 0.00000000 0.00376031
|
|
69 0.00000000 0.00000000 0.00029322 -0.00001749 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00850999
|
|
61 62 63 64 65
|
|
1 -0.25999977 8.48790817 -0.00000000 0.00000000 -11.96843915
|
|
2 0.06988746 -1.95159673 0.00000000 -0.00000000 2.67690832
|
|
3 0.14683620 -5.52806790 0.00000000 -0.00000000 7.94938168
|
|
4 0.10126528 -2.28381283 0.00000000 -0.00000000 3.14290038
|
|
5 0.00000000 0.00000000 0.06137633 0.01429388 0.00000000
|
|
6 0.00000000 0.00000000 0.01429388 -0.06137633 0.00000000
|
|
7 -0.09093236 0.32798046 0.00000000 0.00000000 0.47672989
|
|
8 0.00000000 0.00000000 -0.42644215 -0.09931374 0.00000000
|
|
9 0.00000000 0.00000000 -0.09931374 0.42644215 0.00000000
|
|
10 0.76630613 -2.31264591 0.00000000 0.00000000 -3.29311996
|
|
11 0.00000000 0.00000000 0.02968968 0.00691440 0.00000000
|
|
12 0.00000000 0.00000000 0.00691440 -0.02968968 0.00000000
|
|
13 -0.02584821 0.15786510 0.00000000 0.00000000 0.23033502
|
|
14 0.01376098 -0.33235673 0.00000000 0.00000000 0.47918160
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00041418 0.00009646 0.00000000
|
|
17 0.01376098 -0.33235673 0.00000000 0.00000000 0.47918160
|
|
18 0.00000000 0.00000000 0.00009646 -0.00041418 0.00000000
|
|
19 -0.00489784 -0.32891966 0.00000000 0.00000000 0.48308750
|
|
20 -0.02062369 0.53961965 0.00000000 0.00000000 -0.78424938
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00032705 -0.00007617 0.00000000
|
|
23 -0.02062369 0.53961965 0.00000000 0.00000000 -0.78424938
|
|
24 0.00000000 0.00000000 -0.00007617 0.00032705 0.00000000
|
|
25 -0.00390430 0.53700320 0.00000000 0.00000000 -0.78740747
|
|
26 0.00000000 0.00000000 0.24144204 0.05622923 0.00000000
|
|
27 0.00000000 0.00000000 0.02514647 -0.10797616 0.00000000
|
|
28 -0.20366992 0.58738186 0.00000000 0.00000000 0.83301832
|
|
29 0.00000000 0.00000000 0.10797616 0.02514647 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.10792867 0.02513541 0.00000000
|
|
32 0.00000000 0.00000000 0.05622923 -0.24144204 0.00000000
|
|
33 -0.20366992 0.58738186 0.00000000 0.00000000 0.83301832
|
|
34 0.00000000 0.00000000 0.02513541 -0.10792867 0.00000000
|
|
35 -0.45246495 1.31306966 0.00000000 -0.00000000 1.86220878
|
|
36 -14.80895458 -0.10385890 0.00000000 0.00000000 -0.16092978
|
|
37 3.34861816 0.01835685 0.00000000 0.00000000 0.03869960
|
|
38 9.79425692 0.08753441 0.00000000 0.00000000 0.10516062
|
|
39 3.91641025 0.00665297 0.00000000 0.00000000 0.05921607
|
|
40 0.00000000 0.00000000 1.33797526 0.31159990 0.00000000
|
|
41 0.00000000 0.00000000 0.31159990 -1.33797526 0.00000000
|
|
42 -0.04632289 -1.03366572 0.00000000 0.00000000 -0.65251161
|
|
43 0.00000000 0.00000000 -8.83666881 -2.05796412 0.00000000
|
|
44 0.00000000 0.00000000 -2.05796412 8.83666881 0.00000000
|
|
45 0.32924313 6.93911681 0.00000000 -0.00000000 4.22717254
|
|
46 0.00000000 0.00000000 0.65422150 0.15236108 0.00000000
|
|
47 0.00000000 0.00000000 0.15236108 -0.65422150 0.00000000
|
|
48 -0.02121628 -0.49490302 0.00000000 0.00000000 -0.33357918
|
|
49 0.58691547 0.00118150 0.00000000 0.00000000 0.00913919
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00001784 -0.00000415 0.00000000
|
|
52 0.58691547 0.00118150 0.00000000 0.00000000 0.00913919
|
|
53 0.00000000 0.00000000 -0.00000415 0.00001784 0.00000000
|
|
54 0.58815813 0.01105355 0.00000000 0.00000000 -0.00428493
|
|
55 -0.96985082 -0.00555991 0.00000000 0.00000000 -0.01626704
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00001428 0.00000333 0.00000000
|
|
58 -0.96985082 -0.00555991 0.00000000 0.00000000 -0.01626704
|
|
59 0.00000000 0.00000000 0.00000333 -0.00001428 0.00000000
|
|
60 -0.97094471 -0.01447079 0.00000000 0.00000000 -0.00372043
|
|
61 0.00000000 0.00000000 4.95423033 1.15378640 0.00000000
|
|
62 0.00000000 0.00000000 0.51598896 -2.21559916 -0.00000000
|
|
63 -0.08397818 -1.74737162 0.00000000 0.00000000 -1.05315982
|
|
64 0.00000000 0.00000000 2.21559916 0.51598896 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 2.21559713 0.51598849 0.00000000
|
|
67 0.00000000 -0.00000000 1.15378640 -4.95423033 -0.00000000
|
|
68 -0.08397818 -1.74737162 0.00000000 0.00000000 -1.05315982
|
|
69 0.00000000 0.00000000 0.51598849 -2.21559713 -0.00000000
|
|
70 -0.18759279 -3.90567844 0.00000000 0.00000000 -2.35722633
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -2.44502233 50.46215184 57.66791862
|
|
2 0.00000000 0.00000000 0.49814502 -24.46772976 -27.93410484
|
|
3 0.00000000 0.00000000 1.70921876 -29.71082910 -34.05549890
|
|
4 0.00000000 0.00000000 0.59691698 -14.23816049 -16.14803899
|
|
5 1.34993717 -0.13104564 0.00000000 0.00000000 0.00000000
|
|
6 -0.13104564 -1.34993717 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.24901474 -0.05926783 0.09198253
|
|
8 -8.97901792 0.87164140 0.00000000 0.00000000 0.00000000
|
|
9 0.87164140 8.97901792 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.12848019 0.21903998 -0.34208456
|
|
11 0.66406606 -0.06446445 0.00000000 0.00000000 0.00000000
|
|
12 -0.06446445 -0.66406606 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.62359856 -0.05964047 0.08061198
|
|
14 0.00000000 0.00000000 0.10630844 3.26799197 3.73825984
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00002368 0.00000230 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.10630844 3.26799197 3.73825984
|
|
18 0.00000230 0.00002368 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.11472938 3.27658772 3.72871540
|
|
20 0.00000000 0.00000000 -0.17204896 3.05240918 3.48717767
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00001877 -0.00000182 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.17204896 3.05240918 3.48717767
|
|
24 -0.00000182 -0.00001877 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.17934311 3.03721341 3.50379098
|
|
26 5.03688196 -0.48895713 0.00000000 0.00000000 0.00000000
|
|
27 -0.21866828 -2.25256209 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -2.02856862 -0.04133624 0.06653585
|
|
29 2.25256209 -0.21866828 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 2.25256490 -0.21866855 0.00000000 0.00000000 0.00000000
|
|
32 -0.48895713 -5.03688196 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -2.02856862 -0.04133624 0.06653585
|
|
34 -0.21866855 -2.25256490 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.53722807 -0.09496316 0.15151979
|
|
36 0.00000000 0.00000000 1.56119900 57.54113289 -50.60287989
|
|
37 0.00000000 0.00000000 -0.28350694 -27.89724278 24.50931140
|
|
38 0.00000000 0.00000000 -1.16358678 -33.89282870 29.89557681
|
|
39 0.00000000 0.00000000 -0.34353462 -16.21932344 14.15553186
|
|
40 -0.07512444 0.00729273 0.00000000 0.00000000 0.00000000
|
|
41 0.00729273 0.07512444 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.67615666 0.04676288 0.09890277
|
|
43 0.47809175 -0.04641093 0.00000000 0.00000000 0.00000000
|
|
44 -0.04641093 -0.47809175 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 4.20911314 -0.17253469 -0.36761474
|
|
46 -0.03726652 0.00361766 0.00000000 0.00000000 0.00000000
|
|
47 0.00361766 0.03726652 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.34296862 0.04861887 0.08768335
|
|
49 0.00000000 0.00000000 -0.07264753 3.72712980 -3.28088211
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00040330 0.00003915 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.07264753 3.72712980 -3.28088211
|
|
53 0.00003915 0.00040330 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.08351186 3.73439889 -3.27031133
|
|
55 0.00000000 0.00000000 0.12062263 3.48083761 -3.06015499
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00032474 -0.00003152 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.12062263 3.48083761 -3.06015499
|
|
59 -0.00003152 -0.00032474 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.13000362 3.46794332 -3.07859896
|
|
61 -0.26579797 0.02580243 0.00000000 0.00000000 0.00000000
|
|
62 0.01153920 0.11886847 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.04015026 0.03230046 0.07133376
|
|
64 -0.11886847 0.01153920 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.11891675 0.01154389 0.00000000 0.00000000 0.00000000
|
|
67 0.02580243 0.26579797 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.04015026 0.03230046 0.07133376
|
|
69 0.01154389 0.11891675 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -2.32738618 0.07437764 0.16255295
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -1.01079991 0.03868545 0.05967600 -0.06202904 0.00000000
|
|
2 0.00496117 -0.00728773 0.23253865 -0.06013040 0.00000000
|
|
3 0.00758026 0.10885349 -2.51801156 0.56951782 0.00000000
|
|
4 0.00271234 -0.07464997 1.95689610 -0.44900424 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.23162165
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69294145
|
|
7 0.00001690 -0.02105847 -0.00051817 0.18556956 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.83610388
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 2.50136826
|
|
10 -0.00006203 0.07537815 0.00183250 -0.66962767 0.00000000
|
|
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6 7 8 9 10
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2 0.00000000 0.00714617 0.00000000 0.00000000 0.01095328
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9 0.83610388 0.00000000 -0.00287860 0.08633851 0.00000000
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33 0.00000000 0.43003911 0.00000000 0.00000000 0.14566706
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34 -0.15074688 0.00000000 0.00051265 -0.01537617 0.00000000
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35 0.00000000 0.96161187 0.00000000 0.00000000 0.32532144
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36 0.00000000 0.03266030 0.00000000 0.00000000 0.05096630
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37 0.00000000 -0.09154697 0.00000000 0.00000000 -0.04328376
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38 0.00000000 0.79650519 0.00000000 0.00000000 0.34113024
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39 0.00000000 -0.59555488 0.00000000 0.00000000 -0.32903152
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44 0.04417416 0.00000000 0.09646424 -2.89327533 0.00000000
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45 0.00000000 1.36000616 0.00000000 0.00000000 -2.50503678
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47 -0.02105802 0.00000000 -0.05162078 1.54827460 0.00000000
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48 0.00000000 -0.65754157 0.00000000 0.00000000 1.39234644
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49 0.00000000 -0.00573753 0.00000000 0.00000000 -0.00130994
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53 -0.00003224 0.00000000 0.00000014 -0.00000408 0.00000000
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55 0.00000000 -0.08111356 0.00000000 0.00000000 -0.03036674
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00039118 0.00000000 -0.00001777 -0.00000059 0.00000000
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59 0.00013076 0.00000000 -0.00000059 0.00001777 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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69 -0.00798182 0.00000000 -0.01727735 0.51820362 0.00000000
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70 0.00000000 -0.54838951 0.00000000 0.00000000 1.00070546
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11 12 13 14 15
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1 2.89913815 -0.06647668 0.03860663 0.00000000 0.00000000
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2 1.31765550 -0.01076730 0.01878564 0.00000000 0.00000000
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3 -6.80803331 0.05589211 -0.11364912 0.00000000 0.00000000
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4 0.75120363 0.10923382 0.03065079 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 -0.05917444 -2.24854714
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6 0.00000000 0.00000000 0.00000000 2.24854714 -0.05917444
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7 -0.01823265 -0.01882176 -1.99439345 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.22469949 8.53827147
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9 0.00000000 0.00000000 0.00000000 -8.53827147 0.22469949
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11 0.00000000 0.00000000 0.00000000 -0.04289415 -1.62991872
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13 0.01019269 0.07110594 -1.43580365 0.00000000 0.00000000
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14 0.06025571 -0.00321073 0.00102345 0.00000000 0.00000000
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17 0.06025571 -0.00321073 0.00102345 0.00000000 0.00000000
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20 0.97437657 -0.00439129 0.01475111 0.00000000 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 -0.00000672 -0.00025516
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23 0.97437657 -0.00439129 0.01475111 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00025516 -0.00000672
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25 0.96950168 -0.03320673 0.01361207 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 -0.08744808 -3.32290682
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27 0.00000000 0.00000000 0.00000000 1.48604911 -0.03910797
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28 -0.01259933 -0.01337239 -1.31896412 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 -0.03910797 -1.48604911
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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 -0.03910804 -1.48605183
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32 0.00000000 0.00000000 0.00000000 3.32290682 -0.08744808
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33 -0.01259933 -0.01337239 -1.31896412 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 1.48605183 -0.03910804
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35 -0.02832161 -0.03061032 -2.94934672 0.00000000 0.00000000
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36 -0.07786294 -2.99271442 0.11452506 0.00000000 0.00000000
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37 -0.05403705 -1.29031416 0.09945224 0.00000000 0.00000000
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38 0.28518323 6.70748700 -0.42647109 0.00000000 0.00000000
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39 -0.15622203 -0.60554445 0.15169914 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 -0.00375791 -0.14279544
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41 0.00000000 0.00000000 0.00000000 0.14279544 -0.00375791
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42 0.01871073 -0.01516611 1.07399182 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.01414251 0.53739583
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44 0.00000000 0.00000000 0.00000000 -0.53739583 0.01414251
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45 -0.06488247 0.05627983 -4.04004037 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 -0.00248268 -0.09433836
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47 0.00000000 0.00000000 0.00000000 0.09433836 -0.00248268
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48 0.12015763 0.00503647 0.70157266 0.00000000 0.00000000
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49 -0.00006674 -0.06285495 0.00009647 0.00000000 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 -0.00001417 -0.00053832
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52 -0.00006674 -0.06285495 0.00009647 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00053832 -0.00001417
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54 -0.00449544 -0.06347271 0.00591908 0.00000000 0.00000000
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55 -0.04302514 -1.00391304 0.06250189 0.00000000 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 0.00008668 0.00329374
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58 -0.04302514 -1.00391304 0.06250189 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 -0.00329374 0.00008668
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60 -0.01902372 -1.00070931 0.02714856 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 -0.00556739 -0.21155330
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62 0.00000000 0.00000000 0.00000000 0.09460951 -0.00248981
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63 0.01133250 -0.01042699 0.71179739 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 -0.00248981 -0.09460951
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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 -0.00249090 -0.09465088
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67 0.00000000 0.00000000 0.00000000 0.21155330 -0.00556739
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68 0.01133250 -0.01042699 0.71179739 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.09465088 -0.00249090
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70 0.02468664 -0.02341162 1.59210093 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 0.08502916 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.12303770 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.42903439 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.19728896 0.00000000 0.00000000
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5 0.13665097 0.02407167 0.00000000 0.00000000 0.00000000
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6 0.02407167 -0.13665097 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 1.04443439 0.00000000 0.00000000
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8 -0.52118219 -0.09180854 0.00000000 0.00000000 0.00000000
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9 -0.09180854 0.52118219 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -3.99068495 0.00000000 0.00000000
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11 0.10421381 0.01835772 0.00000000 0.00000000 0.00000000
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12 0.01835772 -0.10421381 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.82212740 0.00000000 0.00000000
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14 0.00000000 0.00000000 -0.00629831 0.12726139 -0.00012273
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15 0.00000000 0.00000000 0.00000000 0.00014172 0.14694879
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16 0.00083184 0.00014653 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 -0.00629831 -0.12726139 0.00012273
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18 0.00014653 -0.00083184 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.01315746 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.08568034 -0.93425031 0.00090099
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21 0.00000000 0.00000000 0.00000000 -0.00104037 -1.07877934
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22 -0.00550625 -0.00096995 0.00000000 0.00000000 -0.00000000
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23 0.00000000 0.00000000 0.08568034 0.93425031 -0.00090099
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24 -0.00096995 0.00550625 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 -0.04682611 0.00000000 0.00000000
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26 0.20121628 0.03544514 0.00000000 0.00000000 0.00000000
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27 0.01585155 -0.08998666 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.68685105 0.00000141 -0.00000000
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29 0.08998666 0.01585155 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000163
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31 0.08994301 0.01584386 0.00000000 0.00000000 0.00000000
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32 0.03544514 -0.20121628 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.68685105 -0.00000141 0.00000000
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34 0.01584386 -0.08994301 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 1.53505759 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.06379026 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.09401689 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.32303071 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.14555817 0.00000000 0.00000000
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40 -2.24721232 -0.39585635 0.00000000 0.00000000 0.00000000
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41 -0.39585635 2.24721232 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 2.01251273 0.00000000 0.00000000
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43 8.48958662 1.49547810 0.00000000 0.00000000 0.00000000
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44 1.49547810 -8.48958662 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -7.61786859 0.00000000 0.00000000
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46 -1.57040066 -0.27663300 0.00000000 0.00000000 0.00000000
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47 -0.27663300 1.57040066 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 1.45420698 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00385357 0.00000482 -0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000001 0.00000556
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51 0.00003911 0.00000689 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.00385357 -0.00000482 0.00000000
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53 0.00000689 -0.00003911 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.00806627 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.05961596 -0.00003374 0.00000003
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56 0.00000000 0.00000000 0.00000000 -0.00000004 -0.00003895
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57 -0.00024089 -0.00004243 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.05961596 0.00003374 -0.00000003
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59 -0.00004243 0.00024089 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.01861264 0.00000000 0.00000000
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61 -3.31755636 -0.58440217 0.00000000 0.00000000 0.00000000
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62 -0.26135260 1.48365631 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 1.32642437 0.00000005 0.00000000
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64 -1.48365631 -0.26135260 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000006
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66 -1.48365391 -0.26135217 0.00000000 0.00000000 0.00000000
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67 -0.58440217 3.31755636 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 1.32642437 -0.00000005 0.00000000
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69 -0.26135217 1.48365391 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 2.96538645 0.00000000 0.00000000
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21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00572723 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.02039431 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.05640062 0.00000000 0.00000000
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|
|
12 0.00000000 0.00000000 -0.03235464 0.67094921 0.00000000
|
|
13 -0.02121628 -0.49490302 0.00000000 0.00000000 0.33357918
|
|
14 -0.58691547 -0.00118150 0.00000000 0.00000000 0.00913919
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00001829 0.00000088 0.00000000
|
|
17 -0.58691547 -0.00118150 0.00000000 0.00000000 0.00913919
|
|
18 0.00000000 0.00000000 -0.00000088 0.00001829 0.00000000
|
|
19 -0.58815813 -0.01105355 0.00000000 0.00000000 -0.00428493
|
|
20 0.96985082 0.00555991 0.00000000 0.00000000 -0.01626704
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00001464 -0.00000071 0.00000000
|
|
23 0.96985082 0.00555991 0.00000000 0.00000000 -0.01626704
|
|
24 0.00000000 0.00000000 0.00000071 -0.00001464 0.00000000
|
|
25 0.97094471 0.01447079 0.00000000 0.00000000 -0.00372043
|
|
26 0.00000000 0.00000000 5.08090446 0.24501233 0.00000000
|
|
27 0.00000000 0.00000000 -0.10957285 2.27224955 0.00000000
|
|
28 -0.08397818 -1.74737162 0.00000000 0.00000000 1.05315982
|
|
29 0.00000000 0.00000000 2.27224955 0.10957285 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 2.27224747 0.10957275 0.00000000
|
|
32 0.00000000 0.00000000 -0.24501233 5.08090446 0.00000000
|
|
33 -0.08397818 -1.74737162 0.00000000 0.00000000 1.05315982
|
|
34 0.00000000 0.00000000 -0.10957275 2.27224747 0.00000000
|
|
35 -0.18759279 -3.90567844 0.00000000 0.00000000 2.35722633
|
|
36 0.25999977 -8.48790818 0.00000000 0.00000000 -11.96843915
|
|
37 -0.06988746 1.95159673 0.00000000 0.00000000 2.67690832
|
|
38 -0.14683620 5.52806790 0.00000000 0.00000000 7.94938168
|
|
39 -0.10126528 2.28381283 0.00000000 0.00000000 3.14290038
|
|
40 0.00000000 0.00000000 0.06294565 0.00303538 0.00000000
|
|
41 0.00000000 0.00000000 -0.00303538 0.06294565 0.00000000
|
|
42 -0.09093236 0.32798046 0.00000000 0.00000000 -0.47672989
|
|
43 0.00000000 0.00000000 -0.43734580 -0.02108977 0.00000000
|
|
44 0.00000000 0.00000000 0.02108977 -0.43734580 0.00000000
|
|
45 0.76630613 -2.31264591 0.00000000 0.00000000 3.29311996
|
|
46 0.00000000 0.00000000 0.03044882 0.00146831 0.00000000
|
|
47 0.00000000 0.00000000 -0.00146831 0.03044882 0.00000000
|
|
48 -0.02584821 0.15786510 0.00000000 0.00000000 -0.23033502
|
|
49 -0.01376098 0.33235673 0.00000000 0.00000000 0.47918160
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00042477 -0.00002048 0.00000000
|
|
52 -0.01376098 0.33235673 0.00000000 0.00000000 0.47918160
|
|
53 0.00000000 0.00000000 0.00002048 -0.00042477 0.00000000
|
|
54 0.00489784 0.32891966 0.00000000 0.00000000 0.48308750
|
|
55 0.02062369 -0.53961965 0.00000000 0.00000000 -0.78424938
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00033541 0.00001617 0.00000000
|
|
58 0.02062369 -0.53961965 0.00000000 0.00000000 -0.78424938
|
|
59 0.00000000 0.00000000 -0.00001617 0.00033541 0.00000000
|
|
60 0.00390430 -0.53700320 0.00000000 0.00000000 -0.78740747
|
|
61 0.00000000 0.00000000 0.24761544 0.01194056 0.00000000
|
|
62 0.00000000 0.00000000 -0.00533998 0.11073699 0.00000000
|
|
63 -0.20366992 0.58738186 0.00000000 0.00000000 -0.83301832
|
|
64 0.00000000 0.00000000 0.11073699 0.00533998 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.11068829 0.00533763 0.00000000
|
|
67 0.00000000 0.00000000 -0.01194056 0.24761544 0.00000000
|
|
68 -0.20366992 0.58738186 0.00000000 0.00000000 -0.83301832
|
|
69 0.00000000 0.00000000 -0.00533763 0.11068829 0.00000000
|
|
70 -0.45246495 1.31306966 0.00000000 0.00000000 -1.86220878
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -1.56119900 57.54113274 50.60288007
|
|
2 0.00000000 0.00000000 0.28350694 -27.89724271 -24.50931148
|
|
3 0.00000000 0.00000000 1.16358678 -33.89282861 -29.89557691
|
|
4 0.00000000 0.00000000 0.34353462 -16.21932339 -14.15553191
|
|
5 0.07344866 -0.01738276 0.00000000 0.00000000 0.00000000
|
|
6 0.01738276 0.07344866 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.67615666 -0.04676288 0.09890277
|
|
8 -0.46742707 0.11062385 0.00000000 0.00000000 0.00000000
|
|
9 -0.11062385 -0.46742707 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 4.20911314 0.17253469 -0.36761474
|
|
11 0.03643522 -0.00862296 0.00000000 0.00000000 0.00000000
|
|
12 0.00862296 0.03643522 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.34296862 -0.04861887 0.08768335
|
|
14 0.00000000 0.00000000 0.07264753 3.72712979 3.28088212
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00039431 0.00009332 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.07264753 3.72712979 3.28088212
|
|
18 -0.00009332 -0.00039431 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.08351186 3.73439888 3.27031134
|
|
20 0.00000000 0.00000000 -0.12062263 3.48083761 3.06015500
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00031750 -0.00007514 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.12062263 3.48083761 3.06015500
|
|
24 0.00007514 0.00031750 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.13000362 3.46794331 3.07859897
|
|
26 0.25986888 -0.06150199 0.00000000 0.00000000 0.00000000
|
|
27 0.02750453 0.11621689 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.04015026 -0.03230046 0.07133376
|
|
29 0.11621689 -0.02750453 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.11626410 -0.02751570 0.00000000 0.00000000 0.00000000
|
|
32 0.06150199 0.25986888 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.04015026 -0.03230046 0.07133376
|
|
34 0.02751570 0.11626410 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.32738618 -0.07437764 0.16255295
|
|
36 0.00000000 0.00000000 2.44502233 50.46215201 -57.66791846
|
|
37 0.00000000 0.00000000 -0.49814502 -24.46772984 27.93410476
|
|
38 0.00000000 0.00000000 -1.70921876 -29.71082920 34.05549881
|
|
39 0.00000000 0.00000000 -0.59691698 -14.23816054 16.14803895
|
|
40 -1.31982442 0.31235688 0.00000000 0.00000000 0.00000000
|
|
41 -0.31235688 -1.31982442 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.24901474 0.05926783 0.09198253
|
|
43 8.77872496 -2.07762116 0.00000000 0.00000000 0.00000000
|
|
44 2.07762116 8.77872496 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.12848019 -0.21903997 -0.34208456
|
|
46 -0.64925288 0.15365575 0.00000000 0.00000000 0.00000000
|
|
47 -0.15365575 -0.64925288 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.62359856 0.05964047 0.08061198
|
|
49 0.00000000 0.00000000 -0.10630844 3.26799198 -3.73825983
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00002315 0.00000548 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.10630844 3.26799198 -3.73825983
|
|
53 -0.00000548 -0.00002315 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.11472938 3.27658773 -3.72871539
|
|
55 0.00000000 0.00000000 0.17204896 3.05240919 -3.48717766
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00001835 -0.00000434 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.17204896 3.05240919 -3.48717766
|
|
59 0.00000434 0.00001835 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.17934311 3.03721342 -3.50379097
|
|
61 -4.92452535 1.16546516 0.00000000 0.00000000 0.00000000
|
|
62 -0.52121186 -2.20231469 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.02856862 0.04133624 0.06653585
|
|
64 -2.20231469 0.52121186 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -2.20231743 0.52121251 0.00000000 0.00000000 0.00000000
|
|
67 -1.16546516 -4.92452535 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.02856862 0.04133624 0.06653585
|
|
69 -0.52121251 -2.20231743 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.53722807 0.09496316 0.15151979
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993878
|
|
2 0.04569455
|
|
3 0.24344932
|
|
4 0.35093691
|
|
5 0.47824194
|
|
6 0.47824194
|
|
7 0.48168170
|
|
8 0.54478063
|
|
9 0.54478063
|
|
10 0.57044101
|
|
11 1.12778354
|
|
12 1.22187010
|
|
13 1.81220917
|
|
14 1.82528794
|
|
15 1.82528794
|
|
16 1.89469461
|
|
17 1.89469461
|
|
18 1.93284857
|
|
19 2.06814395
|
|
20 2.06814395
|
|
21 2.06814927
|
|
22 2.06814927
|
|
23 2.07113491
|
|
24 2.11292909
|
|
25 2.11292909
|
|
26 2.11292957
|
|
27 2.11292957
|
|
28 2.11546322
|
|
29 3.05837503
|
|
30 3.13405064
|
|
31 4.41103406
|
|
32 4.43040434
|
|
33 4.43040434
|
|
34 4.47940438
|
|
35 4.47940438
|
|
36 4.52478299
|
|
37 6.05501136
|
|
38 6.05501136
|
|
39 6.05501240
|
|
40 6.05501240
|
|
41 6.05501280
|
|
42 6.05501280
|
|
43 6.05508615
|
|
44 6.08671564
|
|
45 6.08671564
|
|
46 6.08671656
|
|
47 6.08671656
|
|
48 6.08671664
|
|
49 6.08671664
|
|
50 6.08678842
|
|
51 8.12085157
|
|
52 8.12085157
|
|
53 8.12085281
|
|
54 8.12085281
|
|
55 8.12195012
|
|
56 8.16499577
|
|
57 8.16499577
|
|
58 8.16499647
|
|
59 8.16499647
|
|
60 8.16607615
|
|
61 9.63938635
|
|
62 9.68806369
|
|
63 9.70007180
|
|
64 9.70007180
|
|
65 9.70744651
|
|
66 9.74333849
|
|
67 9.74333849
|
|
68 9.76443143
|
|
69 22.38880411
|
|
70 22.48094850
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993878
|
|
2 0.04569455
|
|
3 0.24344932
|
|
4 0.35093691
|
|
5 0.47824194
|
|
6 0.47824194
|
|
7 0.48168170
|
|
8 0.54478063
|
|
9 0.54478063
|
|
10 0.57044101
|
|
11 1.12778354
|
|
12 1.22187010
|
|
13 1.81220917
|
|
14 1.82528794
|
|
15 1.82528794
|
|
16 1.89469461
|
|
17 1.89469461
|
|
18 1.93284857
|
|
19 2.06814395
|
|
20 2.06814395
|
|
21 2.06814927
|
|
22 2.06814927
|
|
23 2.07113491
|
|
24 2.11292909
|
|
25 2.11292909
|
|
26 2.11292957
|
|
27 2.11292957
|
|
28 2.11546322
|
|
29 3.05837503
|
|
30 3.13405064
|
|
31 4.41103406
|
|
32 4.43040434
|
|
33 4.43040434
|
|
34 4.47940438
|
|
35 4.47940438
|
|
36 4.52478299
|
|
37 6.05501136
|
|
38 6.05501136
|
|
39 6.05501240
|
|
40 6.05501240
|
|
41 6.05501280
|
|
42 6.05501280
|
|
43 6.05508615
|
|
44 6.08671564
|
|
45 6.08671564
|
|
46 6.08671656
|
|
47 6.08671656
|
|
48 6.08671664
|
|
49 6.08671664
|
|
50 6.08678842
|
|
51 8.12085157
|
|
52 8.12085157
|
|
53 8.12085281
|
|
54 8.12085281
|
|
55 8.12195012
|
|
56 8.16499577
|
|
57 8.16499577
|
|
58 8.16499647
|
|
59 8.16499647
|
|
60 8.16607615
|
|
61 9.63938635
|
|
62 9.68806369
|
|
63 9.70007180
|
|
64 9.70007180
|
|
65 9.70744651
|
|
66 9.74333849
|
|
67 9.74333849
|
|
68 9.76443143
|
|
69 22.38880411
|
|
70 22.48094850
|
|
|
|
Total CPU time for UHF = 1.423 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.523 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.396634 | 10.792964 |
|
|
| 2 | 0.396830 | 10.798299 |
|
|
| 3 | 0.473967 | 12.897310 |
|
|
| 4 | 0.474814 | 12.920335 |
|
|
| 5 | 0.587312 | 15.981580 |
|
|
| 6 | 0.596507 | 16.231778 |
|
|
| 7 | 0.596801 | 16.239775 |
|
|
| 8 | 0.596801 | 16.239775 |
|
|
| 9 | 0.601839 | 16.376871 |
|
|
| 10 | 0.601839 | 16.376871 |
|
|
| 11 | 0.737430 | 20.066493 |
|
|
| 12 | 0.737769 | 20.075723 |
|
|
| 13 | 0.905463 | 24.638911 |
|
|
| 14 | 0.905855 | 24.649578 |
|
|
| 15 | 0.906681 | 24.672044 |
|
|
| 16 | 0.906681 | 24.672044 |
|
|
| 17 | 0.906698 | 24.672513 |
|
|
| 18 | 0.906698 | 24.672513 |
|
|
| 19 | 1.228837 | 33.438346 |
|
|
| 20 | 1.228849 | 33.438680 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.348687 0.121583 0.032165
|
|
3 -0.000000 -0.000000 0.176417 0.031123 0.009834
|
|
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 -0.000000 -0.000000 1.265835 1.602339 0.627382
|
|
6 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
7 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
8 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
9 0.283557 -1.305794 -0.000000 1.785503 0.716390
|
|
10 1.305794 0.283557 0.000000 1.785503 0.716390
|
|
11 -0.000000 0.000000 0.263743 0.069561 0.034197
|
|
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
13 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 -0.000000 0.000000 0.021299 0.000454 0.000274
|
|
15 -0.008393 -0.011685 -0.000000 0.000207 0.000125
|
|
16 0.011685 -0.008393 0.000000 0.000207 0.000125
|
|
17 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
18 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
19 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
20 0.000000 -0.000000 -0.010614 0.000113 0.000092
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.792964 eV f = 0.0000 <S**2> = 0.3095
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.684079
|
|
1A -> 3A = 0.170598
|
|
1B -> 2B = -0.684079
|
|
1B -> 3B = 0.170598
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.798299 eV f = 0.0322 <S**2> = 0.3201
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.685765
|
|
1A -> 3A = -0.160225
|
|
1B -> 2B = -0.685765
|
|
1B -> 3B = 0.160225
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.897310 eV f = 0.0098 <S**2> = 0.9126
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.155535
|
|
1A -> 3A = -0.682184
|
|
1B -> 2B = 0.155535
|
|
1B -> 3B = 0.682184
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.920335 eV f = 0.0000 <S**2> = 0.9114
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.167444
|
|
1A -> 3A = 0.679928
|
|
1B -> 2B = 0.167444
|
|
1B -> 3B = 0.679928
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.981580 eV f = 0.6274 <S**2> = 0.9375
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.392187
|
|
1A -> 7A = -0.548384
|
|
1A -> 10A = -0.193430
|
|
1B -> 4B = -0.392187
|
|
1B -> 7B = -0.548384
|
|
1B -> 10B = -0.193430
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.231778 eV f = 0.0000 <S**2> = 0.9372
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.400208
|
|
1A -> 7A = 0.543697
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1A -> 10A = 0.195205
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1B -> 4B = -0.400208
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1B -> 7B = -0.543697
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1B -> 10B = -0.195205
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-------------------------------------------------------------
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Excitation n. 7: 16.239775 eV f = 0.0000 <S**2> = 1.0005
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1A -> 5A = -0.611073
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1A -> 6A = -0.353248
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1B -> 5B = -0.699674
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|
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-------------------------------------------------------------
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Excitation n. 8: 16.239775 eV f = 0.0000 <S**2> = 1.0005
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-------------------------------------------------------------
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1A -> 5A = -0.353248
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1A -> 6A = 0.611073
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1B -> 6B = -0.699674
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|
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-------------------------------------------------------------
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Excitation n. 9: 16.376871 eV f = 0.7164 <S**2> = 0.9997
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1A -> 5A = 0.602553
|
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1A -> 6A = 0.367400
|
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1B -> 5B = -0.701559
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|
|
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-------------------------------------------------------------
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Excitation n. 10: 16.376871 eV f = 0.7164 <S**2> = 0.9997
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-------------------------------------------------------------
|
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1A -> 5A = -0.367400
|
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1A -> 6A = 0.602553
|
|
1B -> 6B = 0.701559
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|
|
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-------------------------------------------------------------
|
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Excitation n. 11: 20.066493 eV f = 0.0342 <S**2> = 0.8512
|
|
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|
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1A -> 4A = 0.585101
|
|
1A -> 7A = -0.379302
|
|
1A -> 10A = -0.108683
|
|
1B -> 4B = 0.585101
|
|
1B -> 7B = -0.379302
|
|
1B -> 10B = -0.108683
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 12: 20.075723 eV f = 0.0000 <S**2> = 0.8551
|
|
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|
|
1A -> 4A = -0.579809
|
|
1A -> 7A = 0.385797
|
|
1A -> 10A = 0.113461
|
|
1B -> 4B = 0.579809
|
|
1B -> 7B = -0.385797
|
|
1B -> 10B = -0.113461
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.638911 eV f = 0.0000 <S**2> = 1.0009
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.222457
|
|
1A -> 10A = 0.667260
|
|
1B -> 7B = 0.222457
|
|
1B -> 10B = -0.667260
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.649578 eV f = 0.0003 <S**2> = 0.9918
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.218124
|
|
1A -> 10A = -0.668635
|
|
1B -> 7B = 0.218124
|
|
1B -> 10B = -0.668635
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.672044 eV f = 0.0001 <S**2> = 1.0003
|
|
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|
|
1A -> 8A = -0.636899
|
|
1A -> 9A = -0.306089
|
|
1B -> 8B = -0.431143
|
|
1B -> 9B = 0.559863
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.672044 eV f = 0.0001 <S**2> = 1.0003
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.306089
|
|
1A -> 9A = 0.636899
|
|
1B -> 8B = 0.559863
|
|
1B -> 9B = 0.431143
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.672513 eV f = 0.0000 <S**2> = 0.9995
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.406294
|
|
1A -> 9A = -0.578278
|
|
1B -> 8B = 0.649779
|
|
1B -> 9B = -0.277969
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.672513 eV f = 0.0000 <S**2> = 0.9995
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.578278
|
|
1A -> 9A = 0.406294
|
|
1B -> 8B = -0.277969
|
|
1B -> 9B = -0.649779
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.438346 eV f = 0.0000 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.702020
|
|
1B -> 11B = 0.702020
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.438680 eV f = 0.0001 <S**2> = 0.9999
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.702005
|
|
1B -> 11B = -0.702005
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.136976
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.744 seconds
|
|
|