2589 lines
185 KiB
Plaintext
2589 lines
185 KiB
Plaintext
209 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.855913 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 6.5195551328
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------------------
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Nuclear repulsion energy = 0.1533846987
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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 = 0.836 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 | -0.7932200678 | -0.3930365101 | 1.000000 |
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| 2 | -0.8678732227 | -0.4125953165 | 0.088363 |
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| 3 | -0.9627967923 | -0.5279009066 | 0.069715 |
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| 4 | -0.9947581380 | -0.5901754052 | 0.024963 |
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| 5 | -0.9992711583 | -0.6116191846 | 0.008134 |
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| 6 | -0.9998374025 | -0.6196164300 | 0.003354 |
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| 7 | -0.9999126004 | -0.6227594270 | 0.001361 |
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| 8 | -0.9999232401 | -0.6240105403 | 0.000548 |
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| 9 | -0.9999248119 | -0.6245090541 | 0.000219 |
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| 10 | -0.9999250501 | -0.6247073836 | 0.000088 |
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| 11 | -0.9999250867 | -0.6247861498 | 0.000035 |
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| 12 | -0.9999250923 | -0.6248173864 | 0.000014 |
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| 13 | -0.9999250932 | -0.6248297602 | 0.000005 |
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| 14 | -0.9999250933 | -0.6248346578 | 0.000002 |
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| 15 | -0.9999250933 | -0.6248365951 | 0.000001 |
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| 16 | -0.9999250934 | -0.6248373611 | 0.000000 |
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| 17 | -0.9999250934 | -0.6248376639 | 0.000000 |
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| 18 | -0.9999250934 | -0.6248377835 | 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: -1.3067484999 au
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One-electron a energy: -0.6533742499 au
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One-electron b energy: -0.6533742499 au
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Kinetic energy: 0.9995207376 au
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Kinetic a energy: 0.4997603688 au
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Kinetic b energy: 0.4997603688 au
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Potential energy: -2.3062692375 au
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Potential a energy: -1.1531346187 au
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Potential b energy: -1.1531346187 au
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-------------------------------------------------
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Two-electron energy: 0.1534387078 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.1534387078 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.7782764913 au
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Hartree aa energy: 0.3124188918 au
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Hartree ab energy: 0.1534387078 au
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Hartree bb energy: 0.3124188918 au
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Exchange energy: -0.6248377835 au
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Exchange a energy: -0.3124188918 au
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Exchange b energy: -0.3124188918 au
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-------------------------------------------------
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Electronic energy: -1.1533097921 au
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Nuclear repulsion: 0.1533846987 au
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UHF energy: -0.9999250934 au
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-------------------------------------------------
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UHF HOMO a energy: -13.603939 eV
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UHF LUMO a energy: 1.260803 eV
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UHF HOMOa-LUMOa gap: 14.864742 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.603939 eV
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UHF LUMO b energy: 1.260803 eV
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UHF HOMOb-LUMOb gap : 14.864742 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.234849
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<S**2> (exact) : 0.000000
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<S**2> : 0.998637
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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-0.000000 -0.000000 -0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 1.01074270 0.05246394 -0.05892055 0.05597949 -0.04894127
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2 -0.00495801 -0.00465426 -0.23603533 0.05429744 -0.00504775
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3 -0.00767783 0.09782121 2.54699832 -0.44636508 0.18894691
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4 -0.00266014 -0.05204715 -1.99255919 0.38908426 -0.07408691
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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 -0.00000249 -0.01517662 0.01129380 -0.15723017 0.63687781
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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 0.00001095 0.05320185 -0.04059838 0.56524400 -2.30196204
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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 0.00001304 -0.03572720 0.02087947 -0.33232146 1.24676762
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14 0.00072139 -0.00119805 -0.02331389 0.00309679 -0.00258860
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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 0.00072139 -0.00119805 -0.02331389 0.00309679 -0.00258860
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00072097 -0.00123564 -0.02331997 0.00331129 -0.00419286
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20 0.00095043 -0.01066588 -0.26884426 0.04680805 -0.02710125
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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 0.00095043 -0.01066588 -0.26884426 0.04680805 -0.02710125
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00095412 -0.01137276 -0.26865915 0.04392757 -0.02101129
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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 -0.00000224 -0.00974202 0.00741189 -0.10205376 0.41548092
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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 -0.00000224 -0.00974202 0.00741189 -0.10205376 0.41548092
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00000441 -0.02172509 0.01655359 -0.22800870 0.92964464
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36 0.00553746 -0.72240476 0.11275720 0.05367958 -0.06888463
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37 -0.00024158 -0.01994424 -0.00165353 -0.35212777 -0.10115134
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38 -0.00345453 0.77212958 0.00791169 2.87558990 0.96807504
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39 0.00055946 -0.86795121 0.12699812 -1.78142080 -0.61034765
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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 -0.00004597 -0.00041787 0.04827643 0.02040596 -0.48217338
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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
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45 -0.00009016 0.00153333 -0.17442628 -0.07467424 1.75679615
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00001313 -0.00004647 0.10216687 0.02450728 -0.84612126
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|
49 0.00002892 -0.00881008 -0.00065928 -0.02423200 -0.00822489
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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52 0.00002892 -0.00881008 -0.00065928 -0.02423200 -0.00822489
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00006603 -0.00880665 -0.00079604 -0.02371100 -0.01113804
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55 0.00031016 -0.07810116 -0.00372777 -0.31109966 -0.11100558
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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 0.00031016 -0.07810116 -0.00372777 -0.31109966 -0.11100558
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00023168 -0.07813605 -0.00460304 -0.31290138 -0.09889432
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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 -0.00001294 -0.00029771 0.03126644 0.01358141 -0.31621605
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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
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.00001294 -0.00029771 0.03126644 0.01358141 -0.31621605
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00003600 -0.00066524 0.06964087 0.03058897 -0.70795201
|
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.02865189
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02951969
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.41660376
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.46012156
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5 0.41506184 0.59887630 0.05711220 -0.01374191 0.00000000
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6 -0.59887630 0.41506184 -0.01374191 -0.05711220 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.29458500
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8 -1.49831118 -2.16185389 -0.20548747 0.04944284 0.00000000
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|
9 2.16185389 -1.49831118 0.04944284 0.20548747 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 1.05740347
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11 0.84915925 1.22521827 0.13756706 -0.03310035 0.00000000
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12 -1.22521827 0.84915925 -0.03310035 -0.13756706 0.00000000
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|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.75845125
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|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183668
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00002030 -0.00002929 0.00036723 -0.00008836 0.00000000
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|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183668
|
|
18 0.00002929 -0.00002030 -0.00008836 -0.00036723 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00599114
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.04310831
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00008488 0.00012247 -0.00157551 0.00037909 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.04310831
|
|
24 -0.00012247 0.00008488 0.00037909 0.00157551 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02413255
|
|
26 0.60408103 0.87160461 0.08216926 -0.01977095 0.00000000
|
|
27 -0.38979343 0.27015325 -0.00884184 -0.03674721 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.18904367
|
|
29 0.27015325 0.38979343 0.03674721 -0.00884184 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.27015934 0.38980222 0.03664388 -0.00881697 0.00000000
|
|
32 -0.87160461 0.60408103 -0.01977095 -0.08216926 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.18904367
|
|
34 -0.38980222 0.27015934 -0.00881697 -0.03664388 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.42164781
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02126136
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05960549
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.51053392
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.45102387
|
|
40 0.05081549 0.07331967 -0.76874664 0.18497001 0.00000000
|
|
41 -0.07331967 0.05081549 0.18497001 0.76874664 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.61372478
|
|
43 -0.18506957 -0.26702956 2.79999558 -0.67371379 0.00000000
|
|
44 0.26702956 -0.18506957 -0.67371379 -2.79999558 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 2.23490223
|
|
46 0.08910342 0.12856380 -1.49977431 0.36086437 0.00000000
|
|
47 -0.12856380 0.08910342 0.36086437 1.49977431 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.29383769
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00238479
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00019496 0.00028130 0.00003177 -0.00000765 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00238479
|
|
53 -0.00028130 0.00019496 -0.00000765 -0.00003177 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00510554
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.05162619
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00080309 -0.00115874 -0.00013417 0.00003228 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.05162619
|
|
59 0.00115874 -0.00080309 0.00003228 0.00013417 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03940190
|
|
61 0.07460644 0.10764668 -1.12131753 0.26980296 0.00000000
|
|
62 -0.04814106 0.03336501 0.12065955 0.50146845 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.39860500
|
|
64 0.03336501 0.04814106 -0.50146845 0.12065955 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.03342000 0.04822040 -0.50146035 0.12065760 0.00000000
|
|
67 -0.10764668 0.07460644 0.26980296 1.12131753 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.39860500
|
|
69 -0.04822040 0.03342000 0.12065760 0.50146035 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.89066125
|
|
11 12 13 14 15
|
|
1 2.91285535 0.00636371 0.04432355 0.00000000 0.00000000
|
|
2 1.32305810 -0.04637725 -0.02455033 0.00000000 0.00000000
|
|
3 -6.85170128 0.10473850 -0.07589266 0.00000000 0.00000000
|
|
4 0.76860611 -0.14071007 0.02146285 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 2.14754828 -0.60352358
|
|
6 0.00000000 0.00000000 0.00000000 -0.60352358 -2.14754828
|
|
7 -0.02983021 -0.05779263 -1.84668473 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -8.15428039 2.29159015
|
|
9 0.00000000 0.00000000 0.00000000 2.29159015 8.15428039
|
|
10 0.11222610 0.20849358 7.00047542 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 1.55539481 -0.43711122
|
|
12 0.00000000 0.00000000 0.00000000 -0.43711122 -1.55539481
|
|
13 0.01193026 -0.11864473 -1.30437660 0.00000000 0.00000000
|
|
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15 -1.22380343 0.00303375 -0.00000000 0.00000000 0.00000000
|
|
16 -0.00000000 0.00000000 1.22193610 0.06756763 0.00000000
|
|
17 0.00262730 1.05984486 0.00000000 -0.00000000 -0.61088318
|
|
18 0.00000000 -0.00000000 0.06756763 -1.22193610 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 1.22361144
|
|
20 0.00128008 0.51637975 0.00000000 -0.00000000 0.29732873
|
|
21 0.59626398 -0.00147811 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.59535597 -0.03292054 0.00000000
|
|
23 -0.00128008 -0.51637975 0.00000000 0.00000000 0.29732873
|
|
24 0.00000000 0.00000000 -0.03292054 0.59535597 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59792703
|
|
26 0.00000000 0.00000000 -0.00000994 -0.00000055 0.00000000
|
|
27 0.00000000 0.00000000 -0.00000025 0.00000445 0.00000000
|
|
28 -0.00000001 -0.00000264 0.00000000 0.00000000 -0.00569447
|
|
29 0.00000000 0.00000000 -0.00000445 -0.00000025 0.00000000
|
|
30 -0.00000305 0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00000029 -0.00000002 0.00000000
|
|
32 0.00000000 0.00000000 -0.00000055 0.00000994 0.00000000
|
|
33 0.00000001 0.00000264 0.00000000 0.00000000 -0.00569447
|
|
34 0.00000000 0.00000000 -0.00000002 0.00000029 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01346873
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.13212070
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.07044062
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00812700
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.08087965
|
|
40 0.00000000 0.00000000 0.00433682 0.00023981 0.00000000
|
|
41 0.00000000 0.00000000 0.00023981 -0.00433682 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.04087952
|
|
43 0.00000000 0.00000000 -0.00961590 -0.00053172 0.00000000
|
|
44 0.00000000 0.00000000 -0.00053172 0.00961590 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.09349464
|
|
46 0.00000000 0.00000000 0.00241935 0.00013378 0.00000000
|
|
47 0.00000000 0.00000000 0.00013378 -0.00241935 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.02377270
|
|
49 -0.00000026 -0.00010402 0.00000000 0.00000000 -0.02509060
|
|
50 -0.00012011 0.00000030 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00301951 -0.00016697 0.00000000
|
|
52 0.00000026 0.00010402 0.00000000 0.00000000 -0.02509060
|
|
53 0.00000000 0.00000000 -0.00016697 0.00301951 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.04826922
|
|
55 0.00000012 0.00004929 0.00000000 0.00000000 0.01992118
|
|
56 0.00005691 -0.00000014 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00143091 0.00007912 0.00000000
|
|
58 -0.00000012 -0.00004929 0.00000000 0.00000000 0.01992118
|
|
59 0.00000000 0.00000000 0.00007912 -0.00143091 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01475727
|
|
61 0.00000000 0.00000000 0.00319468 0.00017665 0.00000000
|
|
62 0.00000000 0.00000000 0.00007900 -0.00142870 0.00000000
|
|
63 0.00000000 0.00000016 0.00000000 0.00000000 -0.01409217
|
|
64 0.00000000 0.00000000 0.00142870 0.00007900 0.00000000
|
|
65 0.00000019 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00143304 0.00007924 0.00000000
|
|
67 0.00000000 0.00000000 0.00017665 -0.00319468 0.00000000
|
|
68 -0.00000000 -0.00000016 0.00000000 0.00000000 -0.01409217
|
|
69 0.00000000 0.00000000 0.00007924 -0.00143304 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.03183420
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.14379587
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07413159
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00158805
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.08481108
|
|
5 0.00000000 0.00000000 -0.00017826 0.00411250 0.00000000
|
|
6 0.00000000 0.00000000 0.00411250 0.00017826 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.04002565
|
|
8 0.00000000 0.00000000 0.00037165 -0.00857417 0.00000000
|
|
9 0.00000000 0.00000000 -0.00857417 -0.00037165 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.08707853
|
|
11 0.00000000 0.00000000 -0.00010068 0.00232268 0.00000000
|
|
12 0.00000000 0.00000000 0.00232268 0.00010068 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02374566
|
|
14 -0.00000163 0.00010468 0.00000000 0.00000000 -0.02412219
|
|
15 -0.00012088 -0.00000188 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00013183 -0.00304128 0.00000000
|
|
17 0.00000163 -0.00010468 0.00000000 0.00000000 -0.02412219
|
|
18 0.00000000 0.00000000 -0.00304128 -0.00013183 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.04960993
|
|
20 0.00000081 -0.00005223 0.00000000 0.00000000 0.00460384
|
|
21 0.00006030 0.00000094 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00006570 0.00151572 0.00000000
|
|
23 -0.00000081 0.00005223 0.00000000 0.00000000 0.00460384
|
|
24 0.00000000 0.00000000 0.00151572 0.00006570 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03232692
|
|
26 0.00000000 0.00000000 -0.00011469 0.00264601 0.00000000
|
|
27 0.00000000 0.00000000 0.00118333 0.00005129 0.00000000
|
|
28 0.00000000 -0.00000022 0.00000000 0.00000000 -0.01233824
|
|
29 0.00000000 0.00000000 -0.00005129 0.00118333 0.00000000
|
|
30 0.00000026 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00005151 0.00118834 0.00000000
|
|
32 0.00000000 0.00000000 0.00264601 0.00011469 0.00000000
|
|
33 -0.00000000 0.00000022 0.00000000 0.00000000 -0.01233824
|
|
34 0.00000000 0.00000000 0.00118834 0.00005151 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.02796291
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.05323558
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02685978
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00411712
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.03167218
|
|
40 0.00000000 0.00000000 0.00000191 -0.00004405 0.00000000
|
|
41 0.00000000 0.00000000 -0.00004405 -0.00000191 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01690726
|
|
43 0.00000000 0.00000000 -0.00000347 0.00008007 0.00000000
|
|
44 0.00000000 0.00000000 0.00008007 0.00000347 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.04326464
|
|
46 0.00000000 0.00000000 0.00000129 -0.00002987 0.00000000
|
|
47 0.00000000 0.00000000 -0.00002987 -0.00000129 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01208746
|
|
49 0.01646771 -1.05937254 -0.00000000 0.00000000 0.61061329
|
|
50 1.22325804 0.01901528 -0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.05297908 -1.22225360 0.00000000
|
|
52 -0.01646771 1.05937254 0.00000000 0.00000000 0.61061329
|
|
53 -0.00000000 0.00000000 -1.22225360 -0.05297908 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22327447
|
|
55 -0.00798682 0.51379397 0.00000000 0.00000000 -0.29521787
|
|
56 -0.59327817 -0.00922238 0.00000000 -0.00000000 0.00000000
|
|
57 -0.00000000 0.00000000 -0.02569482 0.59279227 0.00000000
|
|
58 0.00798682 -0.51379397 0.00000000 0.00000000 -0.29521787
|
|
59 0.00000000 0.00000000 0.59279227 0.02569482 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59571441
|
|
61 0.00000000 0.00000000 0.00000084 -0.00001927 0.00000000
|
|
62 0.00000000 0.00000000 -0.00000862 -0.00000037 0.00000000
|
|
63 -0.00000005 0.00000291 0.00000000 0.00000000 -0.00672096
|
|
64 0.00000000 0.00000000 0.00000037 -0.00000862 0.00000000
|
|
65 -0.00000336 -0.00000005 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000014 -0.00000333 0.00000000
|
|
67 0.00000000 0.00000000 -0.00001927 -0.00000084 0.00000000
|
|
68 0.00000005 -0.00000291 0.00000000 0.00000000 -0.00672096
|
|
69 0.00000000 0.00000000 -0.00000333 -0.00000014 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01577014
|
|
61 62 63 64 65
|
|
1 14.61715674 2.34577241 0.00000000 0.00000000 -1.53008233
|
|
2 -3.30628764 -0.49650076 0.00000000 0.00000000 0.31073216
|
|
3 -9.67678205 -1.57657930 0.00000000 0.00000000 1.04474885
|
|
4 -3.86081351 -0.61316074 0.00000000 0.00000000 0.37028406
|
|
5 0.00000000 0.00000000 -1.20929733 0.63400274 0.00000000
|
|
6 0.00000000 0.00000000 0.63400274 1.20929733 0.00000000
|
|
7 -0.16208691 1.10315869 0.00000000 0.00000000 0.26187076
|
|
8 0.00000000 0.00000000 7.98990317 -4.18889582 0.00000000
|
|
9 0.00000000 0.00000000 -4.18889582 -7.98990317 -0.00000000
|
|
10 1.14114728 -7.36813618 0.00000000 0.00000000 -1.78599801
|
|
11 0.00000000 0.00000000 -0.59118863 0.30994463 0.00000000
|
|
12 0.00000000 0.00000000 0.30994463 0.59118863 0.00000000
|
|
13 -0.07796729 0.53986289 0.00000000 0.00000000 0.10744764
|
|
14 -0.57720022 -0.10616288 0.00000000 0.00000000 0.06896543
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00014624 0.00007667 0.00000000
|
|
17 -0.57720022 -0.10616288 0.00000000 0.00000000 0.06896543
|
|
18 0.00000000 0.00000000 0.00007667 0.00014624 0.00000000
|
|
19 -0.57944199 -0.10290792 0.00000000 0.00000000 0.08226672
|
|
20 0.95832263 0.16033202 0.00000000 0.00000000 -0.10062814
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00011801 -0.00006187 0.00000000
|
|
23 0.95832263 0.16033202 0.00000000 0.00000000 -0.10062814
|
|
24 0.00000000 0.00000000 -0.00006187 -0.00011801 0.00000000
|
|
25 0.95989058 0.15842527 0.00000000 0.00000000 -0.11432679
|
|
26 0.00000000 0.00000000 -4.47989433 2.34869062 -0.00000000
|
|
27 0.00000000 0.00000000 1.05036638 2.00346965 0.00000000
|
|
28 -0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
|
|
29 0.00000000 0.00000000 -2.00346965 1.05036638 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -2.00344760 1.05035482 0.00000000
|
|
32 0.00000000 0.00000000 2.34869062 4.47989433 0.00000000
|
|
33 -0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
|
|
34 0.00000000 0.00000000 1.05035482 2.00344760 0.00000000
|
|
35 -0.64822430 4.14035877 0.00000000 0.00000000 1.01237631
|
|
36 2.22870593 -2.46935217 -0.00000000 0.00000000 14.44246744
|
|
37 -0.54417798 0.55783186 0.00000000 0.00000000 -3.24709717
|
|
38 -1.43716600 1.67127214 0.00000000 0.00000000 -9.54145617
|
|
39 -0.62220248 0.61360566 0.00000000 0.00000000 -3.81869874
|
|
40 0.00000000 0.00000000 -0.12511296 0.06559343 0.00000000
|
|
41 0.00000000 0.00000000 0.06559343 0.12511296 0.00000000
|
|
42 0.07835371 -0.61475038 0.00000000 0.00000000 -0.02197996
|
|
43 0.00000000 0.00000000 0.87188239 -0.45710498 0.00000000
|
|
44 0.00000000 0.00000000 -0.45710498 -0.87188239 0.00000000
|
|
45 -0.51119532 4.38751722 0.00000000 0.00000000 0.14567910
|
|
46 0.00000000 0.00000000 -0.06024505 0.03158489 0.00000000
|
|
47 0.00000000 0.00000000 0.03158489 0.06024505 0.00000000
|
|
48 0.05742915 -0.28635707 0.00000000 0.00000000 -0.01368325
|
|
49 -0.07728896 0.08690964 0.00000000 0.00000000 -0.57876142
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00148446 -0.00077826 0.00000000
|
|
52 -0.07728896 0.08690964 0.00000000 0.00000000 -0.57876142
|
|
53 0.00000000 0.00000000 -0.00077826 -0.00148446 0.00000000
|
|
54 -0.06581312 0.10570698 0.00000000 0.00000000 -0.57959211
|
|
55 0.14299402 -0.15872416 0.00000000 0.00000000 0.93932237
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00118388 0.00062068 0.00000000
|
|
58 0.14299402 -0.15872416 0.00000000 0.00000000 0.93932237
|
|
59 0.00000000 0.00000000 0.00062068 0.00118388 0.00000000
|
|
60 0.13091565 -0.17434807 0.00000000 0.00000000 0.94051249
|
|
61 0.00000000 0.00000000 -0.49408141 0.25903387 0.00000000
|
|
62 0.00000000 0.00000000 0.11584347 0.22095992 0.00000000
|
|
63 0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
|
|
64 0.00000000 0.00000000 -0.22095992 0.11584347 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.22074187 0.11572915 0.00000000
|
|
67 0.00000000 0.00000000 0.25903387 0.49408141 0.00000000
|
|
68 0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
|
|
69 0.00000000 0.00000000 0.11572915 0.22074187 0.00000000
|
|
70 0.28147143 -2.49894233 0.00000000 0.00000000 -0.08104570
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.52565677 -54.99352384 53.38399218
|
|
2 0.00000000 0.00000000 0.08287860 26.67085245 -25.84373708
|
|
3 0.00000000 0.00000000 0.45568219 32.38702323 -31.55322533
|
|
4 0.00000000 0.00000000 0.06401276 15.50320190 -14.92779770
|
|
5 0.04764019 -0.16439092 0.00000000 0.00000000 0.00000000
|
|
6 -0.16439092 -0.04764019 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.84246794 -0.00751430 0.05541042
|
|
8 -0.30247826 1.04375489 0.00000000 0.00000000 0.00000000
|
|
9 1.04375489 0.30247826 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 5.14796172 0.03031855 -0.20529356
|
|
11 0.02371653 -0.08183809 0.00000000 0.00000000 0.00000000
|
|
12 -0.08183809 -0.02371653 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.43437815 0.02166702 0.06879997
|
|
14 0.00000000 0.00000000 0.01579995 -3.56651144 3.45626004
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00044488 0.00153514 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.01579995 -3.56651144 3.45626004
|
|
18 0.00153514 0.00044488 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.03922530 -3.57114074 3.44785993
|
|
20 0.00000000 0.00000000 -0.04225744 -3.32146761 3.23558863
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00036156 -0.00124762 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.04225744 -3.32146761 3.23558863
|
|
24 -0.00124762 -0.00036156 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.06228466 -3.31102882 3.25242101
|
|
26 0.16803167 -0.57982309 0.00000000 0.00000000 0.00000000
|
|
27 -0.25930477 -0.07514605 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.26531618 -0.00936672 0.03785844
|
|
29 0.07514605 -0.25930477 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.07521383 -0.25953868 0.00000000 0.00000000 0.00000000
|
|
32 -0.57982309 -0.16803167 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.26531618 -0.00936672 0.03785844
|
|
34 -0.25953868 -0.07521383 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.83299997 -0.01992261 0.08664827
|
|
36 0.00000000 0.00000000 1.29745809 -52.87418958 -55.48731527
|
|
37 0.00000000 0.00000000 -0.24994411 25.64421087 26.86315335
|
|
38 0.00000000 0.00000000 -0.95908104 31.13371553 32.79112692
|
|
39 0.00000000 0.00000000 -0.27803681 14.91062615 15.52096571
|
|
40 -0.37594179 1.29725381 0.00000000 0.00000000 0.00000000
|
|
41 1.29725381 0.37594179 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.25917336 0.00535575 0.05565800
|
|
43 2.49920775 -8.62395959 0.00000000 0.00000000 0.00000000
|
|
44 -8.62395959 -2.49920775 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.04615574 -0.02233568 -0.20631068
|
|
46 -0.18497903 0.63830294 0.00000000 0.00000000 0.00000000
|
|
47 0.63830294 0.18497903 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.63659053 -0.02433119 0.06790363
|
|
49 0.00000000 0.00000000 -0.05192300 -3.42909677 -3.59245162
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00005878 0.00020282 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.05192300 -3.42909677 -3.59245162
|
|
53 0.00020282 0.00005878 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.07009480 -3.43405783 -3.58422951
|
|
55 0.00000000 0.00000000 0.09396507 -3.19267681 -3.36226433
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00004720 -0.00016287 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.09396507 -3.19267681 -3.36226433
|
|
59 -0.00016287 -0.00004720 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.10941382 -3.18158093 -3.37868417
|
|
61 -1.40178990 4.83712468 0.00000000 0.00000000 0.00000000
|
|
62 2.16322792 0.62689950 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.99874022 0.00789550 0.03819182
|
|
64 -0.62689950 2.16322792 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.62690822 2.16325799 0.00000000 0.00000000 0.00000000
|
|
67 4.83712468 1.40178990 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.99874022 0.00789550 0.03819182
|
|
69 2.16325799 0.62690822 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.47209864 0.01655144 0.08735577
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.00553746 0.72240476 0.11275720 -0.05367958 0.06888463
|
|
2 0.00024158 0.01994424 -0.00165353 0.35212777 0.10115134
|
|
3 0.00345453 -0.77212958 0.00791169 -2.87558990 -0.96807504
|
|
4 -0.00055946 0.86795121 0.12699812 1.78142080 0.61034765
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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6 7 8 9 10
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11 12 13 14 15
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29 0.00000000 0.00000000 0.00000000 -0.11043815 0.18383961
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.41107786 0.24694722
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33 0.05029318 -0.01764183 0.83788053 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 -1.14873432 1.91222744
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41 0.00000000 0.00000000 0.00000000 1.91222744 1.14873432
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42 -0.02983021 0.05779263 -1.84668473 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 4.36176539 -7.26076283
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44 0.00000000 0.00000000 0.00000000 -7.26076283 -4.36176539
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45 0.11222610 -0.20849358 7.00047542 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 -0.83198847 1.38496008
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47 0.00000000 0.00000000 0.00000000 1.38496008 0.83198847
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48 0.01193026 0.11864473 -1.30437660 0.00000000 0.00000000
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49 -0.06054790 0.00265400 -0.00023141 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 -0.00015828 0.00026348
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53 0.00000000 0.00000000 0.00000000 0.00026348 0.00015828
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59 0.00000000 0.00000000 0.00000000 -0.00169703 -0.00101946
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60 -0.97343485 0.00652128 0.01872139 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 -1.69768439 2.82603089
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62 0.00000000 0.00000000 0.00000000 1.26383944 0.75922754
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63 -0.02051237 0.03783743 -1.22196454 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 -0.75922754 1.26383944
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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 -0.75924090 1.26386167
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67 0.00000000 0.00000000 0.00000000 2.82603089 1.69768439
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69 0.00000000 0.00000000 0.00000000 1.26386167 0.75924090
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70 -0.04614011 0.08475926 -2.73331750 0.00000000 0.00000000
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16 17 18 19 20
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2 0.00000000 0.00000000 0.06825963 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.32228145 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.16686404 0.00000000 0.00000000
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8 -7.90582770 3.25229126 0.00000000 0.00000000 0.00000000
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11 1.46374687 -0.60215468 0.00000000 0.00000000 0.00000000
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14 0.00000000 0.00000000 -0.01029108 -0.00003167 -0.00000002
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15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00003657
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20 0.00000000 0.00000000 0.11471840 0.00022131 0.00000013
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21 0.00000000 0.00000000 0.00000000 -0.00000015 0.00025555
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24 0.00089331 0.00217150 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 -0.11855698 0.00000000 0.00000000
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26 3.08906350 -1.27077576 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 1.19761814 0.00000021 0.00000000
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29 1.38147120 -0.56830820 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000025
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31 1.38144463 -0.56829727 0.00000000 0.00000000 0.00000000
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32 -1.27077576 -3.08906350 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 1.19761814 -0.00000021 -0.00000000
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34 -0.56829727 -1.38144463 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 2.67624408 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.09394031 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.06807639 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.39184519 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.19500923 0.00000000 0.00000000
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40 -0.29421490 0.12103382 0.00000000 0.00000000 0.00000000
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41 0.12103382 0.29421490 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 1.22800254 0.00000000 0.00000000
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43 1.12182049 -0.46149336 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -4.69643024 0.00000000 0.00000000
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47 0.09243960 0.22470666 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.99410085 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.01761919 -0.12726047 -0.00007588
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50 0.00000000 0.00000000 0.00000000 0.00008761 -0.14694774
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51 0.00286316 -0.00117785 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.01761919 0.12726047 0.00007588
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53 -0.00117785 -0.00286316 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.04322078 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.18749979 0.93425009 0.00055703
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56 0.00000000 0.00000000 0.00000000 -0.00064320 1.07877908
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57 -0.01901456 0.00782219 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.18749979 -0.93425009 -0.00055703
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59 0.00782219 0.01901456 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.23485386 0.00000000 0.00000000
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61 -0.43336611 0.17827770 0.00000000 0.00000000 0.00000000
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62 0.07972821 0.19380722 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.80730464 0.00000281 0.00000000
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64 -0.19380722 0.07972821 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000324
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67 0.17827770 0.43336611 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.80730464 -0.00000281 -0.00000000
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|
|
2 -0.54417798 -0.55783186 -0.00000000 0.00000000 3.24709717
|
|
3 -1.43716600 -1.67127214 -0.00000000 0.00000000 9.54145617
|
|
4 -0.62220248 -0.61360566 -0.00000000 0.00000000 3.81869874
|
|
5 0.00000000 0.00000000 0.06587213 0.12496645 0.00000000
|
|
6 0.00000000 0.00000000 -0.12496645 0.06587213 0.00000000
|
|
7 -0.07835371 -0.61475038 0.00000000 0.00000000 -0.02197996
|
|
8 0.00000000 0.00000000 -0.45904717 -0.87086139 0.00000000
|
|
9 0.00000000 0.00000000 0.87086139 -0.45904717 0.00000000
|
|
10 0.51119532 4.38751722 0.00000000 0.00000000 0.14567910
|
|
11 0.00000000 0.00000000 0.03171909 0.06017450 0.00000000
|
|
12 0.00000000 0.00000000 -0.06017450 0.03171909 0.00000000
|
|
13 -0.05742915 -0.28635707 0.00000000 0.00000000 -0.01368325
|
|
14 -0.07728896 -0.08690964 0.00000000 0.00000000 0.57876142
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00078157 0.00148272 0.00000000
|
|
17 -0.07728896 -0.08690964 0.00000000 0.00000000 0.57876142
|
|
18 0.00000000 0.00000000 -0.00148272 0.00078157 0.00000000
|
|
19 -0.06581312 -0.10570698 0.00000000 0.00000000 0.57959211
|
|
20 0.14299402 0.15872416 0.00000000 0.00000000 -0.93932237
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00062331 -0.00118249 0.00000000
|
|
23 0.14299402 0.15872416 0.00000000 0.00000000 -0.93932237
|
|
24 0.00000000 0.00000000 0.00118249 -0.00062331 0.00000000
|
|
25 0.13091565 0.17434807 0.00000000 0.00000000 -0.94051249
|
|
26 0.00000000 0.00000000 0.26013448 0.49350282 0.00000000
|
|
27 0.00000000 0.00000000 -0.22070117 0.11633568 0.00000000
|
|
28 -0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
|
|
29 0.00000000 0.00000000 0.11633568 0.22070117 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.11622087 0.22048337 0.00000000
|
|
32 0.00000000 0.00000000 -0.49350282 0.26013448 0.00000000
|
|
33 -0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
|
|
34 0.00000000 0.00000000 -0.22048337 0.11622087 0.00000000
|
|
35 -0.28147143 -2.49894233 0.00000000 0.00000000 -0.08104570
|
|
36 14.61715674 -2.34577241 -0.00000000 0.00000000 1.53008233
|
|
37 -3.30628764 0.49650076 0.00000000 0.00000000 -0.31073216
|
|
38 -9.67678205 1.57657930 0.00000000 0.00000000 -1.04474885
|
|
39 -3.86081351 0.61316074 0.00000000 0.00000000 -0.37028406
|
|
40 0.00000000 0.00000000 0.63669656 1.20788120 0.00000000
|
|
41 0.00000000 0.00000000 -1.20788120 0.63669656 -0.00000000
|
|
42 0.16208691 1.10315869 0.00000000 0.00000000 0.26187076
|
|
43 0.00000000 0.00000000 -4.20669405 -7.98054672 0.00000000
|
|
44 0.00000000 0.00000000 7.98054672 -4.20669405 0.00000000
|
|
45 -1.14114728 -7.36813618 0.00000000 -0.00000000 -1.78599801
|
|
46 0.00000000 0.00000000 0.31126156 0.59049633 0.00000000
|
|
47 0.00000000 0.00000000 -0.59049633 0.31126156 0.00000000
|
|
48 0.07796729 0.53986289 0.00000000 0.00000000 0.10744764
|
|
49 -0.57720022 0.10616288 0.00000000 0.00000000 -0.06896543
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00007699 -0.00014607 0.00000000
|
|
52 -0.57720022 0.10616288 0.00000000 0.00000000 -0.06896543
|
|
53 0.00000000 0.00000000 0.00014607 -0.00007699 0.00000000
|
|
54 -0.57944199 0.10290792 0.00000000 0.00000000 -0.08226672
|
|
55 0.95832263 -0.16033202 0.00000000 0.00000000 0.10062814
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00006213 0.00011787 0.00000000
|
|
58 0.95832263 -0.16033202 0.00000000 0.00000000 0.10062814
|
|
59 0.00000000 0.00000000 -0.00011787 0.00006213 0.00000000
|
|
60 0.95989058 -0.15842527 0.00000000 0.00000000 0.11432679
|
|
61 0.00000000 0.00000000 2.35866999 4.47464823 -0.00000000
|
|
62 0.00000000 0.00000000 -2.00112352 1.05482929 -0.00000000
|
|
63 0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
|
|
64 0.00000000 0.00000000 1.05482929 2.00112352 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 1.05481768 2.00110150 0.00000000
|
|
67 0.00000000 0.00000000 -4.47464823 2.35866999 -0.00000000
|
|
68 0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
|
|
69 0.00000000 0.00000000 -2.00110150 1.05481768 -0.00000000
|
|
70 0.64822430 4.14035877 0.00000000 0.00000000 1.01237631
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -1.29745809 -52.87418959 55.48731527
|
|
2 0.00000000 0.00000000 0.24994411 25.64421087 -26.86315335
|
|
3 0.00000000 0.00000000 0.95908104 31.13371553 -32.79112692
|
|
4 0.00000000 0.00000000 0.27803681 14.91062615 -15.52096571
|
|
5 -1.16476562 0.68375488 0.00000000 0.00000000 0.00000000
|
|
6 0.68375488 1.16476562 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.25917336 -0.00535575 0.05565800
|
|
8 7.74319686 -4.54550556 0.00000000 0.00000000 0.00000000
|
|
9 -4.54550556 -7.74319686 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.04615574 0.02233568 -0.20631068
|
|
11 -0.57311323 0.33643590 0.00000000 0.00000000 0.00000000
|
|
12 0.33643590 0.57311323 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.63659053 0.02433119 0.06790363
|
|
14 0.00000000 0.00000000 0.05192300 -3.42909677 3.59245162
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00018211 -0.00010690 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.05192300 -3.42909677 3.59245162
|
|
18 -0.00010690 -0.00018211 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.07009480 -3.43405783 3.58422951
|
|
20 0.00000000 0.00000000 -0.09396507 -3.19267681 3.36226433
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00014623 0.00008584 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.09396507 -3.19267681 3.36226433
|
|
24 0.00008584 0.00014623 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.10941382 -3.18158093 3.37868417
|
|
26 -4.34311040 2.54954547 0.00000000 0.00000000 0.00000000
|
|
27 1.14019140 1.94229802 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.99874022 -0.00789550 0.03819182
|
|
29 -1.94229802 1.14019140 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -1.94232502 1.14020725 0.00000000 0.00000000 0.00000000
|
|
32 2.54954547 4.34311040 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.99874022 -0.00789550 0.03819182
|
|
34 1.14020725 1.94232502 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.47209864 -0.01655144 0.08735577
|
|
36 0.00000000 0.00000000 0.52565677 -54.99352383 -53.38399219
|
|
37 0.00000000 0.00000000 -0.08287860 26.67085244 25.84373709
|
|
38 0.00000000 0.00000000 -0.45568219 32.38702323 31.55322533
|
|
39 0.00000000 0.00000000 -0.06401276 15.50320190 14.92779771
|
|
40 0.14760172 -0.08664695 0.00000000 0.00000000 0.00000000
|
|
41 -0.08664695 -0.14760172 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.84246794 0.00751430 0.05541042
|
|
43 -0.93715648 0.55014099 0.00000000 0.00000000 0.00000000
|
|
44 0.55014099 0.93715648 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 5.14796172 -0.03031855 -0.20529356
|
|
46 0.07347999 -0.04313512 0.00000000 0.00000000 0.00000000
|
|
47 -0.04313512 -0.07347999 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.43437815 -0.02166702 0.06879997
|
|
49 0.00000000 0.00000000 -0.01579995 -3.56651144 -3.45626004
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00137836 -0.00080914 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.01579995 -3.56651144 -3.45626004
|
|
53 -0.00080914 -0.00137836 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.03922530 -3.57114074 -3.44785993
|
|
55 0.00000000 0.00000000 0.04225744 -3.32146761 -3.23558863
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00112020 0.00065759 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.04225744 -3.32146761 -3.23558863
|
|
59 0.00065759 0.00112020 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.06228466 -3.31102882 -3.25242101
|
|
61 0.52060591 -0.30561241 0.00000000 0.00000000 0.00000000
|
|
62 -0.13667402 -0.23282204 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.26531618 0.00936672 0.03785844
|
|
64 0.23282204 -0.13667402 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.23303206 -0.13679731 0.00000000 0.00000000 0.00000000
|
|
67 -0.30561241 -0.52060591 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.26531618 0.00936672 0.03785844
|
|
69 -0.13679731 -0.23303206 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -2.83299997 0.01992261 0.08664827
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993554
|
|
2 0.04633365
|
|
3 0.24761370
|
|
4 0.35202321
|
|
5 0.46369767
|
|
6 0.47769482
|
|
7 0.47769482
|
|
8 0.54527617
|
|
9 0.54527617
|
|
10 0.60128732
|
|
11 1.12842976
|
|
12 1.22287609
|
|
13 1.78886544
|
|
14 1.82416819
|
|
15 1.82416819
|
|
16 1.89586702
|
|
17 1.89586702
|
|
18 1.96708578
|
|
19 2.06812718
|
|
20 2.06812718
|
|
21 2.06819543
|
|
22 2.06819543
|
|
23 2.07884221
|
|
24 2.11290331
|
|
25 2.11290331
|
|
26 2.11293678
|
|
27 2.11293678
|
|
28 2.12278406
|
|
29 3.05524889
|
|
30 3.13661485
|
|
31 4.39358351
|
|
32 4.42887787
|
|
33 4.42887787
|
|
34 4.48115452
|
|
35 4.48115452
|
|
36 4.56944984
|
|
37 6.05498165
|
|
38 6.05498165
|
|
39 6.05498281
|
|
40 6.05498281
|
|
41 6.05498350
|
|
42 6.05498350
|
|
43 6.05513480
|
|
44 6.08667993
|
|
45 6.08667993
|
|
46 6.08668004
|
|
47 6.08668004
|
|
48 6.08668048
|
|
49 6.08668048
|
|
50 6.08682730
|
|
51 8.12081162
|
|
52 8.12081162
|
|
53 8.12081851
|
|
54 8.12081851
|
|
55 8.12310637
|
|
56 8.16494729
|
|
57 8.16494729
|
|
58 8.16495269
|
|
59 8.16495269
|
|
60 8.16733405
|
|
61 9.63890908
|
|
62 9.68843379
|
|
63 9.69963493
|
|
64 9.69963493
|
|
65 9.70418104
|
|
66 9.74382463
|
|
67 9.74382463
|
|
68 9.78178481
|
|
69 22.28586142
|
|
70 22.59377119
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993554
|
|
2 0.04633365
|
|
3 0.24761370
|
|
4 0.35202321
|
|
5 0.46369767
|
|
6 0.47769482
|
|
7 0.47769482
|
|
8 0.54527617
|
|
9 0.54527617
|
|
10 0.60128732
|
|
11 1.12842976
|
|
12 1.22287609
|
|
13 1.78886544
|
|
14 1.82416819
|
|
15 1.82416819
|
|
16 1.89586702
|
|
17 1.89586702
|
|
18 1.96708578
|
|
19 2.06812718
|
|
20 2.06812718
|
|
21 2.06819543
|
|
22 2.06819543
|
|
23 2.07884221
|
|
24 2.11290331
|
|
25 2.11290331
|
|
26 2.11293678
|
|
27 2.11293678
|
|
28 2.12278406
|
|
29 3.05524889
|
|
30 3.13661485
|
|
31 4.39358351
|
|
32 4.42887787
|
|
33 4.42887787
|
|
34 4.48115452
|
|
35 4.48115452
|
|
36 4.56944984
|
|
37 6.05498165
|
|
38 6.05498165
|
|
39 6.05498281
|
|
40 6.05498281
|
|
41 6.05498350
|
|
42 6.05498350
|
|
43 6.05513480
|
|
44 6.08667993
|
|
45 6.08667993
|
|
46 6.08668004
|
|
47 6.08668004
|
|
48 6.08668048
|
|
49 6.08668048
|
|
50 6.08682730
|
|
51 8.12081162
|
|
52 8.12081162
|
|
53 8.12081851
|
|
54 8.12081851
|
|
55 8.12310637
|
|
56 8.16494729
|
|
57 8.16494729
|
|
58 8.16495269
|
|
59 8.16495269
|
|
60 8.16733405
|
|
61 9.63890908
|
|
62 9.68843379
|
|
63 9.69963493
|
|
64 9.69963493
|
|
65 9.70418104
|
|
66 9.74382463
|
|
67 9.74382463
|
|
68 9.78178481
|
|
69 22.28586142
|
|
70 22.59377119
|
|
|
|
Total CPU time for UHF = 1.414 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.575 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.385084 | 10.478665 |
|
|
| 2 | 0.385435 | 10.488217 |
|
|
| 3 | 0.476064 | 12.954369 |
|
|
| 4 | 0.477548 | 12.994744 |
|
|
| 5 | 0.584498 | 15.905009 |
|
|
| 6 | 0.595917 | 16.215715 |
|
|
| 7 | 0.595959 | 16.216868 |
|
|
| 8 | 0.595959 | 16.216868 |
|
|
| 9 | 0.602491 | 16.394617 |
|
|
| 10 | 0.602491 | 16.394617 |
|
|
| 11 | 0.731054 | 19.892990 |
|
|
| 12 | 0.731856 | 19.914806 |
|
|
| 13 | 0.895331 | 24.363195 |
|
|
| 14 | 0.895331 | 24.363195 |
|
|
| 15 | 0.895410 | 24.365359 |
|
|
| 16 | 0.895410 | 24.365359 |
|
|
| 17 | 0.906185 | 24.658542 |
|
|
| 18 | 0.907345 | 24.690113 |
|
|
| 19 | 1.228219 | 33.421547 |
|
|
| 20 | 1.228235 | 33.421972 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.445182 0.198187 0.050926
|
|
3 -0.000000 -0.000000 -0.253511 0.064268 0.020397
|
|
4 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 1.224662 1.499796 0.584419
|
|
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 -1.173744 -0.639286 -0.000000 1.786362 0.717512
|
|
10 0.639286 -1.173744 -0.000000 1.786362 0.717512
|
|
11 -0.000000 0.000000 -0.267053 0.071317 0.034758
|
|
12 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
13 0.013531 -0.003885 0.000000 0.000198 0.000118
|
|
14 0.003885 0.013531 0.000000 0.000198 0.000118
|
|
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 0.098356 0.009674 0.005852
|
|
19 -0.000000 -0.000000 -0.007216 0.000052 0.000043
|
|
20 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.478665 eV f = 0.0000 <S**2> = 0.2885
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.687466
|
|
1A -> 3A = 0.151132
|
|
1B -> 2B = 0.687466
|
|
1B -> 3B = -0.151132
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.488217 eV f = 0.0509 <S**2> = 0.3043
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.689347
|
|
1A -> 3A = -0.134538
|
|
1B -> 2B = 0.689347
|
|
1B -> 3B = -0.134538
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.954369 eV f = 0.0204 <S**2> = 0.9370
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.125936
|
|
1A -> 3A = -0.687605
|
|
1B -> 2B = -0.125936
|
|
1B -> 3B = -0.687605
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.994744 eV f = 0.0000 <S**2> = 0.9364
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.145500
|
|
1A -> 3A = -0.684996
|
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1B -> 2B = 0.145500
|
|
1B -> 3B = 0.684996
|
|
|
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-------------------------------------------------------------
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Excitation n. 5: 15.905009 eV f = 0.5844 <S**2> = 0.9201
|
|
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|
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1A -> 4A = -0.410691
|
|
1A -> 5A = 0.519346
|
|
1A -> 10A = -0.222412
|
|
1B -> 4B = 0.410691
|
|
1B -> 5B = -0.519346
|
|
1B -> 10B = -0.222412
|
|
|
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-------------------------------------------------------------
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Excitation n. 6: 16.215715 eV f = 0.0000 <S**2> = 0.9096
|
|
-------------------------------------------------------------
|
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1A -> 4A = -0.423182
|
|
1A -> 5A = 0.512406
|
|
1A -> 10A = -0.223640
|
|
1B -> 4B = -0.423182
|
|
1B -> 5B = 0.512406
|
|
1B -> 10B = 0.223640
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 7: 16.216868 eV f = 0.0000 <S**2> = 1.0018
|
|
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|
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1A -> 6A = 0.324746
|
|
1A -> 7A = 0.624880
|
|
1B -> 6B = 0.690931
|
|
1B -> 7B = -0.136194
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 8: 16.216868 eV f = 0.0000 <S**2> = 1.0018
|
|
-------------------------------------------------------------
|
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1A -> 6A = -0.624880
|
|
1A -> 7A = 0.324746
|
|
1B -> 6B = -0.136194
|
|
1B -> 7B = -0.690931
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.394617 eV f = 0.7175 <S**2> = 0.9988
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.699758
|
|
1B -> 6B = 0.593835
|
|
1B -> 7B = -0.377764
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.394617 eV f = 0.7175 <S**2> = 0.9988
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.699758
|
|
1B -> 6B = -0.377764
|
|
1B -> 7B = -0.593835
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 19.892990 eV f = 0.0348 <S**2> = 0.8719
|
|
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|
|
1A -> 4A = -0.571683
|
|
1A -> 5A = -0.400666
|
|
1A -> 10A = 0.105428
|
|
1B -> 4B = 0.571683
|
|
1B -> 5B = 0.400666
|
|
1B -> 10B = 0.105428
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 19.914806 eV f = 0.0000 <S**2> = 0.8730
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.562851
|
|
1A -> 5A = 0.411136
|
|
1A -> 10A = -0.112386
|
|
1B -> 4B = 0.562851
|
|
1B -> 5B = 0.411136
|
|
1B -> 10B = 0.112386
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.363195 eV f = 0.0001 <S**2> = 1.0012
|
|
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|
|
1A -> 8A = -0.704021
|
|
1B -> 8B = -0.687816
|
|
1B -> 9B = -0.153270
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.363195 eV f = 0.0001 <S**2> = 1.0012
|
|
-------------------------------------------------------------
|
|
1A -> 9A = 0.704021
|
|
1B -> 8B = -0.153270
|
|
1B -> 9B = 0.687816
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.365359 eV f = 0.0000 <S**2> = 0.9983
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.697895
|
|
1A -> 9A = 0.100645
|
|
1B -> 8B = 0.704741
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.365359 eV f = 0.0000 <S**2> = 0.9983
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.100645
|
|
1A -> 9A = -0.697895
|
|
1B -> 9B = 0.704741
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.658542 eV f = 0.0000 <S**2> = 1.0078
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.243172
|
|
1A -> 10A = -0.659109
|
|
1B -> 5B = -0.243172
|
|
1B -> 10B = 0.659109
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.690113 eV f = 0.0059 <S**2> = 0.9799
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.238689
|
|
1A -> 10A = -0.660723
|
|
1B -> 5B = 0.238689
|
|
1B -> 10B = -0.660723
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.421547 eV f = 0.0000 <S**2> = 1.0005
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.702764
|
|
1B -> 11B = -0.702764
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.421972 eV f = 0.0000 <S**2> = 0.9998
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.702728
|
|
1B -> 11B = -0.702728
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.131653
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.832 seconds
|
|
|